REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cvs_1_A DATA FIRST_RESID 76 DATA SEQUENCE TLAARIAISN LHKQTTKQFS KVVEDLYRYV NAATGKPAPM ISDDVYNIVM DATA SEQUENCE ENKDKLNSAI VYDRDFQYSY FGFKTLERSY LLRINGQVAE RPQHLIMRVA DATA SEQUENCE LGIHGRDIEA ALETYNLMSL KYFTHASPTL FNAGTPKPQM SScFLVAMKE DATA SEQUENCE DSIEGIYDTL KECALISKTA GGIGLHIHNI RSTGSYIAGT NGTSNGLIPM DATA SEQUENCE IRVFNNTARY VDXXXXXXXG AFALYLEPWH ADIFDFIDIR KNHGKEEIRA DATA SEQUENCE RDLFPALWIP DLFMKRVEEN GTWTLFSPTS APGLSDCYGD EFEALYTRYE DATA SEQUENCE KEGRGKTIKA QKLWYSILEA QTETGTPFVV YKDACNRKSN QKNLGVIKSS DATA SEQUENCE NLCCEIVEYS APDETAVcNL ASVALPAFIE TSEDGKTSTY NFKKLHEIAK DATA SEQUENCE VVTRNLNRVI DRNYYPVEEA RKSNMRHRPI ALGVQGLADT FMLLRLPFDS DATA SEQUENCE EEARLLNIQI FETIYHASME ASCELAQKDG PYETFQGSPA SQGILQFDMW DATA SEQUENCE DQKPYGMWDW DTLRKDIMKH GVRNSLTMAP MPTASTSQIL GYNECFEPVT DATA SEQUENCE SNMYSXXXXX XXFQVVNPYL LRDLVDLGIW DEGMKQYLIT QNGSIQGLPN DATA SEQUENCE VPQELKDLYK TVWEISQKTI INMAADRSVY IDQSHSLNLF LRAPTMGKLT DATA SEQUENCE SMHFYGWKKG LKTGMYYLRT Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 76 T HA 0.000 nan 4.350 nan 0.000 0.228 76 T C 0.000 174.759 174.700 0.098 0.000 1.109 76 T CA 0.000 62.231 62.100 0.218 0.000 1.349 76 T CB 0.000 69.033 68.868 0.275 0.000 0.612 77 L N 2.063 123.323 121.223 0.061 0.000 2.418 77 L HA 0.635 4.977 4.340 0.003 0.000 0.218 77 L C 2.433 179.319 176.870 0.027 0.000 1.125 77 L CA 1.827 56.681 54.840 0.024 0.000 0.835 77 L CB -0.567 41.498 42.059 0.010 0.000 0.953 77 L HN 0.355 nan 8.230 nan 0.000 0.454 78 A N -0.400 122.451 122.820 0.051 0.000 2.070 78 A HA -0.063 4.259 4.320 0.003 0.000 0.220 78 A C 2.382 179.994 177.584 0.047 0.000 1.159 78 A CA 1.387 53.454 52.037 0.050 0.000 0.656 78 A CB -0.769 18.270 19.000 0.065 0.000 0.800 78 A HN 0.507 nan 8.150 nan 0.000 0.453 79 A N -0.371 122.480 122.820 0.052 0.000 2.014 79 A HA -0.057 4.265 4.320 0.003 0.000 0.218 79 A C 2.208 179.776 177.584 -0.027 0.000 1.163 79 A CA 1.028 53.077 52.037 0.020 0.000 0.652 79 A CB -0.353 18.673 19.000 0.042 0.000 0.808 79 A HN 0.531 nan 8.150 nan 0.000 0.449 80 R N -0.427 120.079 120.500 0.009 0.000 2.070 80 R HA -0.069 4.273 4.340 0.003 0.000 0.233 80 R C 1.859 178.175 176.300 0.027 0.000 1.137 80 R CA 1.510 57.633 56.100 0.038 0.000 0.945 80 R CB -0.446 29.830 30.300 -0.039 0.000 0.845 80 R HN 0.399 nan 8.270 nan 0.000 0.430 81 I N 0.764 121.335 120.570 0.001 0.000 2.361 81 I HA -0.202 3.970 4.170 0.003 0.000 0.251 81 I C 2.416 178.528 176.117 -0.008 0.000 1.133 81 I CA 1.083 62.386 61.300 0.005 0.000 1.413 81 I CB -1.043 36.963 38.000 0.011 0.000 1.073 81 I HN 0.177 nan 8.210 nan 0.000 0.424 82 A N 0.911 123.707 122.820 -0.041 0.000 1.873 82 A HA -0.145 4.177 4.320 0.003 0.000 0.215 82 A C 2.325 179.751 177.584 -0.265 0.000 1.186 82 A CA 1.200 53.201 52.037 -0.060 0.000 0.616 82 A CB -0.567 18.433 19.000 0.001 0.000 0.823 82 A HN 0.319 nan 8.150 nan 0.000 0.442 83 I N -1.210 119.033 120.570 -0.545 0.000 2.133 83 I HA -0.196 3.976 4.170 0.003 0.000 0.238 83 I C 2.806 178.835 176.117 -0.147 0.000 1.074 83 I CA 1.421 62.315 61.300 -0.676 0.000 1.342 83 I CB -0.426 37.170 38.000 -0.674 0.000 1.053 83 I HN 0.311 nan 8.210 nan 0.000 0.404 84 S N 0.668 116.373 115.700 0.008 0.000 2.372 84 S HA -0.231 4.241 4.470 0.003 0.000 0.227 84 S C 1.929 176.590 174.600 0.101 0.000 1.044 84 S CA 1.786 60.044 58.200 0.096 0.000 1.050 84 S CB -0.370 62.884 63.200 0.089 0.000 0.901 84 S HN 0.383 nan 8.310 nan 0.000 0.447 85 N N 0.678 119.416 118.700 0.063 0.000 2.080 85 N HA 0.018 4.760 4.740 0.003 0.000 0.189 85 N C 1.593 177.159 175.510 0.094 0.000 1.036 85 N CA 1.091 54.184 53.050 0.071 0.000 0.846 85 N CB -0.386 38.133 38.487 0.054 0.000 1.015 85 N HN 0.344 nan 8.380 nan 0.000 0.423 86 L N -0.033 121.254 121.223 0.105 0.000 2.610 86 L HA -0.049 4.293 4.340 0.003 0.000 0.232 86 L C 1.847 178.796 176.870 0.131 0.000 1.149 86 L CA 0.391 55.313 54.840 0.137 0.000 0.872 86 L CB -0.321 41.873 42.059 0.224 0.000 0.992 86 L HN 0.217 nan 8.230 nan 0.000 0.447 87 H N 0.949 120.029 119.070 0.016 0.000 2.462 87 H HA -0.090 4.468 4.556 0.003 0.000 0.292 87 H C 1.915 177.247 175.328 0.007 0.000 1.049 87 H CA 1.193 57.237 56.048 -0.006 0.000 1.334 87 H CB 0.400 30.147 29.762 -0.026 0.000 1.404 87 H HN 0.310 nan 8.280 nan 0.000 0.544 88 K N -0.588 119.892 120.400 0.134 0.000 2.374 88 K HA 0.096 4.418 4.320 0.003 0.000 0.202 88 K C 0.413 177.042 176.600 0.048 0.000 1.040 88 K CA -0.093 56.243 56.287 0.082 0.000 1.085 88 K CB 0.635 33.189 32.500 0.091 0.000 0.873 88 K HN 0.200 nan 8.250 nan 0.000 0.539 89 Q N 1.635 121.466 119.800 0.050 0.000 2.228 89 Q HA 0.105 4.447 4.340 0.003 0.000 0.211 89 Q C -0.588 175.431 176.000 0.031 0.000 0.890 89 Q CA 0.366 56.194 55.803 0.041 0.000 0.953 89 Q CB 0.791 29.559 28.738 0.050 0.000 1.053 89 Q HN 0.173 nan 8.270 nan 0.000 0.471 90 T N 0.251 114.816 114.554 0.018 0.000 2.991 90 T HA 0.212 4.564 4.350 0.003 0.000 0.303 90 T C -0.190 174.510 174.700 -0.000 0.000 1.015 90 T CA -0.589 61.521 62.100 0.016 0.000 1.007 90 T CB 1.902 70.778 68.868 0.014 0.000 1.034 90 T HN -0.091 nan 8.240 nan 0.000 0.446 91 T N 2.919 117.477 114.554 0.007 0.000 2.933 91 T HA 0.035 4.387 4.350 0.003 0.000 0.306 91 T C 1.384 176.085 174.700 0.001 0.000 1.045 91 T CA 0.095 62.190 62.100 -0.009 0.000 1.143 91 T CB 0.866 69.720 68.868 -0.025 0.000 1.003 91 T HN 0.616 nan 8.240 nan 0.000 0.540 92 K N 1.879 122.250 120.400 -0.047 0.000 2.128 92 K HA 0.042 4.364 4.320 0.003 0.000 0.202 92 K C 1.122 177.724 176.600 0.004 0.000 1.050 92 K CA 0.325 56.526 56.287 -0.143 0.000 0.966 92 K CB 0.189 32.555 32.500 -0.224 0.000 0.759 92 K HN 0.602 nan 8.250 nan 0.000 0.454 93 Q N 1.102 120.925 119.800 0.039 0.000 2.244 93 Q HA -0.091 4.251 4.340 0.003 0.000 0.278 93 Q C 0.545 176.608 176.000 0.104 0.000 1.093 93 Q CA -0.253 55.616 55.803 0.109 0.000 0.916 93 Q CB 0.384 29.149 28.738 0.044 0.000 1.159 93 Q HN 0.261 nan 8.270 nan 0.000 0.384 94 F N 3.516 123.531 119.950 0.107 0.000 2.120 94 F HA -0.275 4.254 4.527 0.003 0.000 0.300 94 F C 2.069 177.800 175.800 -0.114 0.000 1.095 94 F CA 2.228 60.197 58.000 -0.053 0.000 1.249 94 F CB -0.320 38.763 39.000 0.137 0.000 0.995 94 F HN 0.669 nan 8.300 nan 0.000 0.480 95 S N -0.585 114.990 115.700 -0.209 0.000 2.419 95 S HA -0.219 4.253 4.470 0.003 0.000 0.233 95 S C 1.980 176.432 174.600 -0.248 0.000 1.016 95 S CA 1.254 59.270 58.200 -0.307 0.000 0.974 95 S CB -0.517 62.614 63.200 -0.114 0.000 0.786 95 S HN 0.334 nan 8.310 nan 0.000 0.492 96 K N 1.566 121.865 120.400 -0.169 0.000 2.116 96 K HA 0.186 4.508 4.320 0.003 0.000 0.203 96 K C 1.901 178.415 176.600 -0.143 0.000 1.052 96 K CA 1.022 57.243 56.287 -0.110 0.000 0.952 96 K CB -0.912 31.551 32.500 -0.060 0.000 0.729 96 K HN 0.320 nan 8.250 nan 0.000 0.446 97 V N 0.063 119.825 119.914 -0.253 0.000 2.343 97 V HA -0.207 3.915 4.120 0.003 0.000 0.247 97 V C 2.223 178.177 176.094 -0.233 0.000 1.051 97 V CA 1.600 63.743 62.300 -0.261 0.000 1.036 97 V CB -0.457 31.113 31.823 -0.423 0.000 0.654 97 V HN 0.041 nan 8.190 nan 0.000 0.451 98 V N 0.101 119.795 119.914 -0.367 0.000 2.343 98 V HA -0.269 3.853 4.120 0.003 0.000 0.247 98 V C 2.568 178.667 176.094 0.007 0.000 1.051 98 V CA 2.260 64.420 62.300 -0.234 0.000 1.036 98 V CB -0.593 30.989 31.823 -0.403 0.000 0.654 98 V HN 0.613 nan 8.190 nan 0.000 0.451 99 E N 0.839 121.053 120.200 0.024 0.000 2.023 99 E HA -0.240 4.112 4.350 0.003 0.000 0.196 99 E C 1.841 178.492 176.600 0.085 0.000 1.003 99 E CA 2.006 58.490 56.400 0.140 0.000 0.809 99 E CB -0.451 29.304 29.700 0.091 0.000 0.755 99 E HN 0.593 nan 8.360 nan 0.000 0.449 100 D N 0.039 120.455 120.400 0.028 0.000 2.106 100 D HA -0.188 4.454 4.640 0.003 0.000 0.191 100 D C 2.155 178.486 176.300 0.052 0.000 0.997 100 D CA 1.415 55.433 54.000 0.031 0.000 0.834 100 D CB -0.463 40.342 40.800 0.007 0.000 0.956 100 D HN 0.246 nan 8.370 nan 0.000 0.448 101 L N -0.438 120.801 121.223 0.026 0.000 2.042 101 L HA -0.216 4.126 4.340 0.003 0.000 0.210 101 L C 2.488 179.396 176.870 0.064 0.000 1.076 101 L CA 1.008 55.865 54.840 0.028 0.000 0.749 101 L CB -0.541 41.517 42.059 -0.002 0.000 0.893 101 L HN 0.062 nan 8.230 nan 0.000 0.432 102 Y N 0.866 121.114 120.300 -0.087 0.000 2.256 102 Y HA -0.200 4.352 4.550 0.003 0.000 0.288 102 Y C 2.542 178.340 175.900 -0.170 0.000 1.155 102 Y CA 1.467 59.452 58.100 -0.191 0.000 1.203 102 Y CB -0.024 38.159 38.460 -0.463 0.000 0.980 102 Y HN 0.013 nan 8.280 nan 0.000 0.530 103 R N -1.131 119.313 120.500 -0.093 0.000 2.280 103 R HA -0.039 4.303 4.340 0.003 0.000 0.195 103 R C -0.054 176.192 176.300 -0.089 0.000 0.935 103 R CA -0.139 55.877 56.100 -0.140 0.000 1.033 103 R CB -1.126 29.145 30.300 -0.049 0.000 0.964 103 R HN 0.337 nan 8.270 nan 0.000 0.489 104 Y N 1.400 121.619 120.300 -0.133 0.000 2.904 104 Y HA -0.077 4.475 4.550 0.003 0.000 0.336 104 Y C -0.184 175.648 175.900 -0.112 0.000 1.263 104 Y CA 0.328 58.367 58.100 -0.101 0.000 1.547 104 Y CB 0.516 38.929 38.460 -0.079 0.000 1.272 104 Y HN -0.309 nan 8.280 nan 0.000 0.596 105 V N 6.787 126.154 119.914 -0.911 0.000 2.656 105 V HA 0.153 4.275 4.120 0.003 0.000 0.307 105 V C -0.337 175.143 176.094 -1.022 0.000 1.051 105 V CA -1.467 60.412 62.300 -0.702 0.000 0.893 105 V CB 1.863 33.457 31.823 -0.381 0.000 0.999 105 V HN 0.834 nan 8.190 nan 0.000 0.426 106 N N 2.667 121.042 118.700 -0.541 0.000 2.406 106 N HA 0.153 4.895 4.740 0.003 0.000 0.269 106 N C 1.304 176.684 175.510 -0.216 0.000 1.210 106 N CA 0.344 53.223 53.050 -0.285 0.000 0.966 106 N CB 1.018 39.451 38.487 -0.088 0.000 1.293 106 N HN 0.892 nan 8.380 nan 0.000 0.491 107 A N 3.735 126.430 122.820 -0.210 0.000 1.948 107 A HA -0.211 4.111 4.320 0.003 0.000 0.220 107 A C 2.137 179.671 177.584 -0.082 0.000 1.177 107 A CA 1.906 53.863 52.037 -0.133 0.000 0.636 107 A CB -0.627 18.319 19.000 -0.089 0.000 0.815 107 A HN 0.761 nan 8.150 nan 0.000 0.449 108 A N -2.483 120.304 122.820 -0.056 0.000 2.172 108 A HA 0.090 4.412 4.320 0.003 0.000 0.216 108 A C 1.948 179.508 177.584 -0.040 0.000 1.154 108 A CA 2.107 54.122 52.037 -0.036 0.000 0.701 108 A CB -0.429 18.561 19.000 -0.018 0.000 0.789 108 A HN 0.506 nan 8.150 nan 0.000 0.465 109 T N -3.378 111.143 114.554 -0.055 0.000 3.130 109 T HA 0.374 4.726 4.350 0.003 0.000 0.288 109 T C 1.083 175.745 174.700 -0.064 0.000 0.936 109 T CA 1.093 63.162 62.100 -0.051 0.000 0.897 109 T CB -0.263 68.579 68.868 -0.043 0.000 1.178 109 T HN 1.466 nan 8.240 nan 0.000 0.543 110 G N 2.628 111.376 108.800 -0.086 0.000 2.212 110 G HA2 -0.260 3.702 3.960 0.003 0.000 0.267 110 G HA3 -0.260 3.702 3.960 0.003 0.000 0.267 110 G C -0.088 174.752 174.900 -0.101 0.000 1.002 110 G CA 0.637 45.678 45.100 -0.097 0.000 0.729 110 G HN 0.569 nan 8.290 nan 0.000 0.517 111 K N 0.687 121.026 120.400 -0.102 0.000 2.172 111 K HA 0.394 4.716 4.320 0.003 0.000 0.276 111 K C -2.536 173.986 176.600 -0.130 0.000 1.013 111 K CA -1.912 54.317 56.287 -0.097 0.000 0.913 111 K CB 1.296 33.753 32.500 -0.071 0.000 1.055 111 K HN -0.011 nan 8.250 nan 0.000 0.461 112 P HA -0.020 nan 4.420 nan 0.000 0.267 112 P C -1.096 176.135 177.300 -0.116 0.000 1.209 112 P CA 0.029 63.035 63.100 -0.156 0.000 0.763 112 P CB 0.717 32.322 31.700 -0.158 0.000 0.816 113 A N 5.608 128.380 122.820 -0.080 0.000 3.064 113 A HA 0.422 4.744 4.320 0.003 0.000 0.339 113 A C -2.362 175.261 177.584 0.065 0.000 1.078 113 A CA -1.526 50.535 52.037 0.041 0.000 0.869 113 A CB -0.027 19.090 19.000 0.195 0.000 1.067 113 A HN 0.315 nan 8.150 nan 0.000 0.480 114 P HA 0.094 nan 4.420 nan 0.000 0.267 114 P C 0.331 177.609 177.300 -0.035 0.000 1.205 114 P CA 0.264 63.290 63.100 -0.123 0.000 0.765 114 P CB 0.781 32.328 31.700 -0.255 0.000 0.828 115 M N 2.052 121.649 119.600 -0.006 0.000 2.333 115 M HA 0.193 4.675 4.480 0.003 0.000 0.257 115 M C 0.204 176.531 176.300 0.044 0.000 1.078 115 M CA 0.256 55.555 55.300 -0.002 0.000 1.005 115 M CB 0.400 32.974 32.600 -0.042 0.000 1.444 115 M HN 0.218 nan 8.290 nan 0.000 0.496 116 I N 0.215 120.849 120.570 0.106 0.000 2.646 116 I HA 0.297 4.469 4.170 0.003 0.000 0.299 116 I C 0.461 176.719 176.117 0.234 0.000 1.036 116 I CA -0.652 60.754 61.300 0.176 0.000 1.074 116 I CB 1.971 40.107 38.000 0.226 0.000 1.258 116 I HN 0.061 nan 8.210 nan 0.000 0.430 117 S N 2.647 118.454 115.700 0.179 0.000 2.601 117 S HA 0.215 4.688 4.470 0.003 0.000 0.271 117 S C 0.584 175.333 174.600 0.248 0.000 1.305 117 S CA -0.582 57.722 58.200 0.175 0.000 1.022 117 S CB 1.392 64.653 63.200 0.102 0.000 0.940 117 S HN 0.518 nan 8.310 nan 0.000 0.525 118 D N 1.298 121.853 120.400 0.258 0.000 2.106 118 D HA -0.154 4.488 4.640 0.003 0.000 0.191 118 D C 1.436 177.816 176.300 0.134 0.000 0.997 118 D CA 1.871 56.019 54.000 0.248 0.000 0.834 118 D CB -0.585 40.331 40.800 0.194 0.000 0.956 118 D HN 0.838 nan 8.370 nan 0.000 0.448 119 D N -0.308 120.155 120.400 0.105 0.000 2.106 119 D HA -0.143 4.499 4.640 0.003 0.000 0.191 119 D C 1.949 178.278 176.300 0.049 0.000 0.997 119 D CA 1.218 55.260 54.000 0.069 0.000 0.834 119 D CB 0.089 40.930 40.800 0.068 0.000 0.956 119 D HN 0.011 nan 8.370 nan 0.000 0.448 120 V N -0.209 119.746 119.914 0.067 0.000 2.591 120 V HA -0.157 3.965 4.120 0.003 0.000 0.249 120 V C 1.919 178.023 176.094 0.017 0.000 1.053 120 V CA 1.352 63.686 62.300 0.056 0.000 1.068 120 V CB -0.803 31.071 31.823 0.085 0.000 0.689 120 V HN 0.307 nan 8.190 nan 0.000 0.462 121 Y N 2.500 122.697 120.300 -0.171 0.000 2.070 121 Y HA -0.280 4.272 4.550 0.003 0.000 0.280 121 Y C 2.561 178.300 175.900 -0.267 0.000 1.148 121 Y CA 2.136 60.018 58.100 -0.363 0.000 1.125 121 Y CB -0.545 37.353 38.460 -0.936 0.000 0.975 121 Y HN 0.285 nan 8.280 nan 0.000 0.492 122 N N 0.671 119.208 118.700 -0.272 0.000 2.094 122 N HA -0.241 4.501 4.740 0.003 0.000 0.191 122 N C 2.002 177.382 175.510 -0.218 0.000 1.023 122 N CA 2.163 55.055 53.050 -0.264 0.000 0.857 122 N CB -0.654 37.783 38.487 -0.083 0.000 1.013 122 N HN 0.493 nan 8.380 nan 0.000 0.426 123 I N 0.563 121.058 120.570 -0.126 0.000 2.226 123 I HA -0.213 3.959 4.170 0.003 0.000 0.245 123 I C 2.052 178.114 176.117 -0.092 0.000 1.100 123 I CA 0.765 62.021 61.300 -0.073 0.000 1.374 123 I CB -0.238 37.755 38.000 -0.012 0.000 1.057 123 I HN -0.079 nan 8.210 nan 0.000 0.413 124 V N 0.302 120.139 119.914 -0.129 0.000 2.343 124 V HA -0.273 3.849 4.120 0.003 0.000 0.247 124 V C 2.518 178.505 176.094 -0.177 0.000 1.051 124 V CA 1.473 63.713 62.300 -0.101 0.000 1.036 124 V CB -0.564 31.188 31.823 -0.119 0.000 0.654 124 V HN 0.361 nan 8.190 nan 0.000 0.451 125 M N -0.107 119.291 119.600 -0.337 0.000 2.132 125 M HA -0.131 4.351 4.480 0.003 0.000 0.263 125 M C 2.018 178.211 176.300 -0.179 0.000 1.065 125 M CA 1.499 56.608 55.300 -0.318 0.000 1.122 125 M CB -1.224 31.084 32.600 -0.487 0.000 1.365 125 M HN 0.418 nan 8.290 nan 0.000 0.411 126 E N 0.027 120.134 120.200 -0.155 0.000 2.516 126 E HA -0.099 4.253 4.350 0.003 0.000 0.199 126 E C 0.197 176.761 176.600 -0.060 0.000 1.069 126 E CA 0.386 56.731 56.400 -0.092 0.000 0.876 126 E CB -0.181 29.473 29.700 -0.077 0.000 0.843 126 E HN 0.573 nan 8.360 nan 0.000 0.530 127 N N -0.672 117.994 118.700 -0.058 0.000 2.193 127 N HA -0.018 4.724 4.740 0.003 0.000 0.236 127 N C 0.747 176.249 175.510 -0.013 0.000 1.347 127 N CA -0.087 52.946 53.050 -0.029 0.000 0.812 127 N CB 0.554 39.031 38.487 -0.017 0.000 1.297 127 N HN 0.017 nan 8.380 nan 0.000 0.499 128 K N 0.331 120.717 120.400 -0.024 0.000 2.152 128 K HA -0.120 4.202 4.320 0.003 0.000 0.206 128 K C 0.199 176.815 176.600 0.027 0.000 1.048 128 K CA 1.770 58.059 56.287 0.004 0.000 0.933 128 K CB 0.036 32.519 32.500 -0.029 0.000 0.721 128 K HN 0.045 nan 8.250 nan 0.000 0.447 129 D N 0.945 121.350 120.400 0.009 0.000 2.110 129 D HA -0.061 4.581 4.640 0.003 0.000 0.202 129 D C 1.829 178.133 176.300 0.006 0.000 0.975 129 D CA 1.084 55.091 54.000 0.013 0.000 0.839 129 D CB 0.048 40.851 40.800 0.005 0.000 0.996 129 D HN 0.184 nan 8.370 nan 0.000 0.464 130 K N -0.022 120.375 120.400 -0.006 0.000 2.089 130 K HA -0.192 4.130 4.320 0.003 0.000 0.210 130 K C 1.684 178.259 176.600 -0.041 0.000 1.048 130 K CA 0.934 57.209 56.287 -0.021 0.000 0.926 130 K CB -0.030 32.457 32.500 -0.021 0.000 0.714 130 K HN 0.015 nan 8.250 nan 0.000 0.448 131 L N 1.296 122.505 121.223 -0.023 0.000 2.068 131 L HA -0.116 4.226 4.340 0.003 0.000 0.204 131 L C 1.877 178.711 176.870 -0.061 0.000 1.076 131 L CA 1.543 56.352 54.840 -0.052 0.000 0.753 131 L CB -0.971 41.122 42.059 0.058 0.000 0.910 131 L HN 0.199 nan 8.230 nan 0.000 0.439 132 N N -0.379 118.358 118.700 0.062 0.000 2.120 132 N HA -0.136 4.606 4.740 0.003 0.000 0.188 132 N C 1.749 177.290 175.510 0.051 0.000 1.024 132 N CA 1.635 54.755 53.050 0.116 0.000 0.852 132 N CB -0.208 38.366 38.487 0.145 0.000 1.003 132 N HN 0.428 nan 8.380 nan 0.000 0.424 133 S N -0.636 115.070 115.700 0.011 0.000 2.575 133 S HA 0.330 4.802 4.470 0.003 0.000 0.215 133 S C 1.698 176.271 174.600 -0.046 0.000 0.966 133 S CA 0.205 58.410 58.200 0.008 0.000 0.911 133 S CB 0.355 63.566 63.200 0.019 0.000 0.780 133 S HN 0.306 nan 8.310 nan 0.000 0.514 134 A N 1.483 124.228 122.820 -0.125 0.000 2.072 134 A HA 0.402 4.724 4.320 0.003 0.000 0.216 134 A C 0.890 178.309 177.584 -0.276 0.000 1.156 134 A CA 0.121 52.049 52.037 -0.180 0.000 0.701 134 A CB -0.386 18.469 19.000 -0.242 0.000 0.816 134 A HN 0.582 nan 8.150 nan 0.000 0.458 135 I N 1.760 122.109 120.570 -0.370 0.000 2.322 135 I HA 0.099 4.271 4.170 0.003 0.000 0.292 135 I C -0.652 175.262 176.117 -0.338 0.000 1.060 135 I CA -0.338 60.628 61.300 -0.558 0.000 1.309 135 I CB 1.475 38.988 38.000 -0.811 0.000 1.415 135 I HN -0.131 nan 8.210 nan 0.000 0.492 136 V N 7.867 127.714 119.914 -0.111 0.000 2.276 136 V HA -0.003 4.119 4.120 0.003 0.000 0.249 136 V C 0.619 176.702 176.094 -0.019 0.000 1.160 136 V CA -0.178 62.118 62.300 -0.008 0.000 1.042 136 V CB -0.824 31.035 31.823 0.061 0.000 1.224 136 V HN 0.629 nan 8.190 nan 0.000 0.496 137 Y N 0.875 121.239 120.300 0.107 0.000 2.556 137 Y HA -0.195 4.357 4.550 0.003 0.000 0.290 137 Y C 1.905 177.904 175.900 0.166 0.000 1.149 137 Y CA 1.162 59.334 58.100 0.120 0.000 1.329 137 Y CB -0.372 38.173 38.460 0.141 0.000 0.975 137 Y HN 0.543 nan 8.280 nan 0.000 0.561 138 D N -0.249 120.319 120.400 0.280 0.000 2.178 138 D HA -0.127 4.515 4.640 0.003 0.000 0.201 138 D C 1.852 178.296 176.300 0.241 0.000 0.980 138 D CA 0.996 55.180 54.000 0.307 0.000 0.842 138 D CB -0.171 40.751 40.800 0.203 0.000 0.948 138 D HN 0.246 nan 8.370 nan 0.000 0.472 139 R N 0.410 120.972 120.500 0.104 0.000 2.293 139 R HA -0.064 4.278 4.340 0.003 0.000 0.219 139 R C 0.851 177.154 176.300 0.004 0.000 1.091 139 R CA 0.608 56.714 56.100 0.010 0.000 1.004 139 R CB 0.035 30.300 30.300 -0.058 0.000 0.865 139 R HN 0.143 nan 8.270 nan 0.000 0.469 140 D N -0.236 120.160 120.400 -0.006 0.000 2.309 140 D HA -0.128 4.514 4.640 0.003 0.000 0.212 140 D C 0.688 176.872 176.300 -0.192 0.000 0.968 140 D CA 1.046 55.021 54.000 -0.042 0.000 0.882 140 D CB 0.031 40.734 40.800 -0.161 0.000 0.918 140 D HN 0.231 nan 8.370 nan 0.000 0.503 141 F N 0.428 120.412 119.950 0.056 0.000 2.765 141 F HA 0.128 4.657 4.527 0.003 0.000 0.302 141 F C 1.971 177.706 175.800 -0.109 0.000 1.111 141 F CA 0.008 57.987 58.000 -0.035 0.000 1.359 141 F CB -0.099 38.851 39.000 -0.083 0.000 1.097 141 F HN -0.179 nan 8.300 nan 0.000 0.577 142 Q N -0.046 119.702 119.800 -0.086 0.000 2.557 142 Q HA -0.048 4.294 4.340 0.003 0.000 0.217 142 Q C -0.700 174.983 176.000 -0.528 0.000 0.978 142 Q CA 0.628 56.229 55.803 -0.338 0.000 0.950 142 Q CB -0.466 27.974 28.738 -0.498 0.000 0.991 142 Q HN 0.434 nan 8.270 nan 0.000 0.533 143 Y N 0.084 120.337 120.300 -0.078 0.000 2.377 143 Y HA 0.126 4.678 4.550 0.003 0.000 0.339 143 Y C 1.089 176.935 175.900 -0.089 0.000 1.011 143 Y CA -0.832 57.222 58.100 -0.076 0.000 1.093 143 Y CB 1.218 39.688 38.460 0.017 0.000 1.201 143 Y HN -0.048 nan 8.280 nan 0.000 0.455 144 S N 1.655 117.367 115.700 0.020 0.000 2.618 144 S HA 0.049 4.521 4.470 0.003 0.000 0.254 144 S C 0.745 175.346 174.600 0.001 0.000 1.284 144 S CA -0.296 57.803 58.200 -0.168 0.000 0.975 144 S CB 0.092 63.209 63.200 -0.137 0.000 1.022 144 S HN 0.587 nan 8.310 nan 0.000 0.571 145 Y N 1.130 121.549 120.300 0.199 0.000 2.108 145 Y HA -0.099 4.453 4.550 0.003 0.000 0.232 145 Y C 2.381 178.501 175.900 0.365 0.000 1.037 145 Y CA 1.690 59.919 58.100 0.215 0.000 1.027 145 Y CB -1.584 36.942 38.460 0.110 0.000 0.969 145 Y HN 0.714 nan 8.280 nan 0.000 0.498 146 F N 0.683 120.844 119.950 0.352 0.000 2.802 146 F HA 0.365 4.894 4.527 0.003 0.000 0.300 146 F C 1.773 177.663 175.800 0.151 0.000 1.168 146 F CA -0.595 57.539 58.000 0.222 0.000 1.433 146 F CB -1.824 37.298 39.000 0.203 0.000 1.115 146 F HN 0.128 nan 8.300 nan 0.000 0.582 147 G N 1.285 110.251 108.800 0.277 0.000 2.480 147 G HA2 -0.340 3.622 3.960 0.003 0.000 0.216 147 G HA3 -0.340 3.622 3.960 0.003 0.000 0.216 147 G C 1.590 176.501 174.900 0.019 0.000 1.200 147 G CA 1.075 46.196 45.100 0.034 0.000 0.782 147 G HN 0.455 nan 8.290 nan 0.000 0.554 148 F N 1.267 121.219 119.950 0.003 0.000 2.171 148 F HA 0.096 4.625 4.527 0.003 0.000 0.300 148 F C 2.452 178.220 175.800 -0.054 0.000 1.090 148 F CA 1.733 59.683 58.000 -0.082 0.000 1.293 148 F CB 0.070 39.063 39.000 -0.011 0.000 1.013 148 F HN -0.050 nan 8.300 nan 0.000 0.486 149 K N 0.259 120.684 120.400 0.043 0.000 2.362 149 K HA -0.065 4.257 4.320 0.003 0.000 0.200 149 K C 1.828 178.360 176.600 -0.113 0.000 1.046 149 K CA 1.407 57.673 56.287 -0.034 0.000 0.952 149 K CB -0.479 32.133 32.500 0.187 0.000 0.753 149 K HN 0.345 nan 8.250 nan 0.000 0.466 150 T N 1.502 115.977 114.554 -0.133 0.000 2.809 150 T HA -0.013 4.339 4.350 0.003 0.000 0.260 150 T C 2.008 176.661 174.700 -0.079 0.000 1.039 150 T CA 0.633 62.670 62.100 -0.104 0.000 1.141 150 T CB -0.061 68.693 68.868 -0.190 0.000 0.869 150 T HN 0.107 nan 8.240 nan 0.000 0.437 151 L N 0.895 121.947 121.223 -0.286 0.000 2.012 151 L HA -0.121 4.221 4.340 0.003 0.000 0.210 151 L C 3.006 179.729 176.870 -0.245 0.000 1.073 151 L CA 1.364 56.028 54.840 -0.294 0.000 0.748 151 L CB -0.483 41.256 42.059 -0.533 0.000 0.891 151 L HN 0.228 nan 8.230 nan 0.000 0.431 152 E N 0.066 119.969 120.200 -0.495 0.000 2.058 152 E HA -0.273 4.079 4.350 0.003 0.000 0.194 152 E C 2.286 178.795 176.600 -0.152 0.000 0.997 152 E CA 1.308 57.459 56.400 -0.415 0.000 0.801 152 E CB 0.006 29.387 29.700 -0.530 0.000 0.746 152 E HN 0.178 nan 8.360 nan 0.000 0.450 153 R N 0.347 120.794 120.500 -0.088 0.000 2.080 153 R HA -0.034 4.308 4.340 0.003 0.000 0.236 153 R C 1.912 178.215 176.300 0.005 0.000 1.137 153 R CA 2.388 58.477 56.100 -0.018 0.000 0.943 153 R CB -0.481 29.826 30.300 0.012 0.000 0.846 153 R HN 0.006 nan 8.270 nan 0.000 0.431 154 S N -2.043 113.704 115.700 0.078 0.000 2.649 154 S HA 0.229 4.701 4.470 0.003 0.000 0.246 154 S C 0.710 175.335 174.600 0.043 0.000 1.057 154 S CA -0.323 57.889 58.200 0.021 0.000 1.051 154 S CB 0.290 63.478 63.200 -0.020 0.000 1.018 154 S HN 0.236 nan 8.310 nan 0.000 0.569 155 Y N 1.531 121.889 120.300 0.096 0.000 2.506 155 Y HA 0.444 4.996 4.550 0.003 0.000 0.287 155 Y C 0.614 176.545 175.900 0.053 0.000 1.147 155 Y CA -0.433 57.742 58.100 0.125 0.000 1.241 155 Y CB -0.196 38.229 38.460 -0.059 0.000 1.279 155 Y HN 0.035 nan 8.280 nan 0.000 0.527 156 L N 2.397 123.696 121.223 0.126 0.000 2.534 156 L HA 0.020 4.362 4.340 0.003 0.000 0.271 156 L C -0.228 176.663 176.870 0.036 0.000 1.178 156 L CA 0.029 54.901 54.840 0.053 0.000 0.907 156 L CB -0.027 42.021 42.059 -0.018 0.000 1.164 156 L HN 0.097 nan 8.230 nan 0.000 0.482 157 L N 4.733 125.981 121.223 0.042 0.000 2.514 157 L HA 0.083 4.425 4.340 0.003 0.000 0.280 157 L C 0.553 177.395 176.870 -0.046 0.000 1.223 157 L CA 0.440 55.275 54.840 -0.008 0.000 0.864 157 L CB 0.045 42.101 42.059 -0.004 0.000 1.118 157 L HN 0.598 nan 8.230 nan 0.000 0.494 158 R N 2.834 123.271 120.500 -0.104 0.000 2.494 158 R HA 0.372 4.714 4.340 0.003 0.000 0.305 158 R C 0.567 176.726 176.300 -0.235 0.000 0.959 158 R CA -0.656 55.369 56.100 -0.125 0.000 0.864 158 R CB 1.856 32.091 30.300 -0.108 0.000 1.159 158 R HN 0.577 nan 8.270 nan 0.000 0.446 159 I N 1.137 121.594 120.570 -0.189 0.000 2.141 159 I HA -0.156 4.016 4.170 0.003 0.000 0.236 159 I C 0.843 176.807 176.117 -0.255 0.000 1.071 159 I CA 1.107 62.246 61.300 -0.268 0.000 1.345 159 I CB 0.195 38.160 38.000 -0.058 0.000 1.066 159 I HN 0.523 nan 8.210 nan 0.000 0.406 160 N N -0.141 118.528 118.700 -0.052 0.000 2.752 160 N HA 0.160 4.902 4.740 0.003 0.000 0.260 160 N C 0.251 175.766 175.510 0.009 0.000 1.562 160 N CA 0.736 53.807 53.050 0.034 0.000 0.788 160 N CB 1.101 39.681 38.487 0.153 0.000 1.192 160 N HN 0.474 nan 8.380 nan 0.000 0.503 161 G N 1.059 109.840 108.800 -0.031 0.000 2.267 161 G HA2 -0.285 3.677 3.960 0.003 0.000 0.257 161 G HA3 -0.285 3.677 3.960 0.003 0.000 0.257 161 G C 0.110 174.996 174.900 -0.023 0.000 0.998 161 G CA 0.316 45.401 45.100 -0.024 0.000 0.620 161 G HN 0.544 nan 8.290 nan 0.000 0.529 162 Q N 0.379 120.166 119.800 -0.022 0.000 2.274 162 Q HA 0.582 4.924 4.340 0.003 0.000 0.260 162 Q C 0.027 176.014 176.000 -0.021 0.000 0.974 162 Q CA -0.709 55.087 55.803 -0.011 0.000 0.876 162 Q CB 1.964 30.705 28.738 0.005 0.000 1.297 162 Q HN 0.176 nan 8.270 nan 0.000 0.446 163 V N 3.835 123.745 119.914 -0.006 0.000 2.450 163 V HA -0.000 4.122 4.120 0.003 0.000 0.281 163 V C 0.849 176.951 176.094 0.013 0.000 1.019 163 V CA 0.922 63.221 62.300 -0.002 0.000 1.062 163 V CB 0.387 32.215 31.823 0.008 0.000 0.979 163 V HN 0.955 nan 8.190 nan 0.000 0.477 164 A N 4.658 127.481 122.820 0.004 0.000 1.901 164 A HA 0.148 4.470 4.320 0.003 0.000 0.210 164 A C 0.998 178.629 177.584 0.078 0.000 1.208 164 A CA 0.172 52.219 52.037 0.017 0.000 0.644 164 A CB -0.034 18.953 19.000 -0.023 0.000 0.863 164 A HN 0.729 nan 8.150 nan 0.000 0.454 165 E N 0.843 121.106 120.200 0.104 0.000 2.338 165 E HA 0.264 4.616 4.350 0.003 0.000 0.272 165 E C -0.339 176.390 176.600 0.215 0.000 1.029 165 E CA -0.358 56.184 56.400 0.236 0.000 0.872 165 E CB 0.760 30.575 29.700 0.192 0.000 1.015 165 E HN 0.337 nan 8.360 nan 0.000 0.417 166 R N 3.256 123.937 120.500 0.302 0.000 2.637 166 R HA 0.072 4.414 4.340 0.003 0.000 0.269 166 R C -1.629 174.662 176.300 -0.015 0.000 1.089 166 R CA -1.515 54.589 56.100 0.006 0.000 1.177 166 R CB -0.076 30.056 30.300 -0.281 0.000 1.091 166 R HN 0.324 nan 8.270 nan 0.000 0.540 167 P HA -0.208 nan 4.420 nan 0.000 0.216 167 P C 0.863 178.146 177.300 -0.028 0.000 1.153 167 P CA 1.327 64.375 63.100 -0.087 0.000 0.858 167 P CB 0.222 31.837 31.700 -0.141 0.000 0.789 168 Q N -1.459 118.306 119.800 -0.058 0.000 2.167 168 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 168 Q C 2.112 178.106 176.000 -0.011 0.000 0.970 168 Q CA 1.587 57.364 55.803 -0.044 0.000 0.855 168 Q CB -1.163 27.434 28.738 -0.234 0.000 0.911 168 Q HN 0.598 nan 8.270 nan 0.000 0.438 169 H N 0.167 119.323 119.070 0.143 0.000 2.357 169 H HA -0.054 4.504 4.556 0.003 0.000 0.301 169 H C 2.071 177.528 175.328 0.216 0.000 1.082 169 H CA 0.548 56.753 56.048 0.262 0.000 1.342 169 H CB 0.107 30.101 29.762 0.387 0.000 1.389 169 H HN 0.053 nan 8.280 nan 0.000 0.511 170 L N 1.468 122.838 121.223 0.245 0.000 1.990 170 L HA -0.200 4.142 4.340 0.003 0.000 0.213 170 L C 2.035 178.973 176.870 0.114 0.000 1.072 170 L CA 1.807 56.739 54.840 0.152 0.000 0.755 170 L CB -0.942 41.157 42.059 0.067 0.000 0.889 170 L HN 0.353 nan 8.230 nan 0.000 0.432 171 I N -0.703 119.918 120.570 0.086 0.000 2.286 171 I HA -0.330 3.842 4.170 0.003 0.000 0.248 171 I C 2.530 178.720 176.117 0.121 0.000 1.115 171 I CA 1.321 62.666 61.300 0.076 0.000 1.392 171 I CB -0.244 37.777 38.000 0.035 0.000 1.065 171 I HN 0.340 nan 8.210 nan 0.000 0.418 172 M N 0.802 120.444 119.600 0.071 0.000 2.123 172 M HA -0.156 4.326 4.480 0.003 0.000 0.263 172 M C 2.346 178.657 176.300 0.018 0.000 1.069 172 M CA 1.705 56.928 55.300 -0.129 0.000 1.133 172 M CB -0.568 31.537 32.600 -0.826 0.000 1.356 172 M HN -0.000 nan 8.290 nan 0.000 0.415 173 R N -0.634 119.976 120.500 0.183 0.000 2.094 173 R HA -0.154 4.188 4.340 0.003 0.000 0.239 173 R C 1.819 178.198 176.300 0.132 0.000 1.137 173 R CA 2.300 58.550 56.100 0.250 0.000 0.943 173 R CB -0.735 29.726 30.300 0.269 0.000 0.850 173 R HN 0.331 nan 8.270 nan 0.000 0.433 174 V N 1.230 121.197 119.914 0.089 0.000 2.287 174 V HA -0.265 3.857 4.120 0.003 0.000 0.248 174 V C 2.574 178.668 176.094 0.000 0.000 1.053 174 V CA 1.996 64.309 62.300 0.022 0.000 1.027 174 V CB -0.888 30.931 31.823 -0.007 0.000 0.646 174 V HN 0.625 nan 8.190 nan 0.000 0.447 175 A N -0.338 122.513 122.820 0.052 0.000 1.883 175 A HA -0.191 4.131 4.320 0.003 0.000 0.217 175 A C 2.146 179.803 177.584 0.123 0.000 1.186 175 A CA 1.860 53.963 52.037 0.111 0.000 0.624 175 A CB -0.560 18.538 19.000 0.163 0.000 0.822 175 A HN 0.396 nan 8.150 nan 0.000 0.444 176 L N -0.438 120.847 121.223 0.103 0.000 2.109 176 L HA -0.043 4.299 4.340 0.003 0.000 0.207 176 L C 2.724 179.638 176.870 0.075 0.000 1.086 176 L CA 1.862 56.767 54.840 0.108 0.000 0.760 176 L CB -1.968 40.164 42.059 0.122 0.000 0.910 176 L HN 0.440 nan 8.230 nan 0.000 0.437 177 G N -0.303 108.529 108.800 0.052 0.000 2.442 177 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 177 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 177 G C 1.735 176.615 174.900 -0.033 0.000 1.141 177 G CA 0.883 45.997 45.100 0.022 0.000 0.763 177 G HN 0.374 nan 8.290 nan 0.000 0.554 178 I N -0.486 120.019 120.570 -0.108 0.000 2.193 178 I HA -0.069 4.103 4.170 0.003 0.000 0.240 178 I C 2.284 178.257 176.117 -0.240 0.000 1.084 178 I CA 0.908 62.057 61.300 -0.252 0.000 1.365 178 I CB -0.202 37.514 38.000 -0.473 0.000 1.064 178 I HN 0.122 nan 8.210 nan 0.000 0.410 179 H N 0.677 119.760 119.070 0.022 0.000 2.553 179 H HA 0.184 4.742 4.556 0.003 0.000 0.265 179 H C 1.520 176.865 175.328 0.028 0.000 0.964 179 H CA 0.667 56.732 56.048 0.028 0.000 1.156 179 H CB -0.085 29.697 29.762 0.033 0.000 1.411 179 H HN 0.424 nan 8.280 nan 0.000 0.558 180 G N 1.894 110.761 108.800 0.112 0.000 2.634 180 G HA2 -0.409 3.553 3.960 0.003 0.000 0.309 180 G HA3 -0.409 3.553 3.960 0.003 0.000 0.309 180 G C 1.366 176.311 174.900 0.074 0.000 1.265 180 G CA 0.547 45.696 45.100 0.081 0.000 0.998 180 G HN 0.325 nan 8.290 nan 0.000 0.551 181 R N 1.245 121.778 120.500 0.056 0.000 2.189 181 R HA -0.013 4.329 4.340 0.003 0.000 0.223 181 R C 1.236 177.557 176.300 0.035 0.000 1.092 181 R CA 0.880 57.002 56.100 0.037 0.000 0.989 181 R CB -0.762 29.554 30.300 0.027 0.000 0.876 181 R HN 0.566 nan 8.270 nan 0.000 0.457 182 D N 1.931 122.363 120.400 0.053 0.000 2.598 182 D HA -0.050 4.592 4.640 0.003 0.000 0.231 182 D C 1.293 177.593 176.300 -0.000 0.000 1.127 182 D CA -0.022 53.994 54.000 0.027 0.000 1.126 182 D CB -0.038 40.788 40.800 0.044 0.000 1.124 182 D HN -0.042 nan 8.370 nan 0.000 0.485 183 I N 1.474 122.042 120.570 -0.002 0.000 2.335 183 I HA -0.236 3.936 4.170 0.003 0.000 0.251 183 I C 2.002 178.096 176.117 -0.039 0.000 1.129 183 I CA 0.940 62.233 61.300 -0.011 0.000 1.402 183 I CB -0.481 37.513 38.000 -0.011 0.000 1.069 183 I HN 0.296 nan 8.210 nan 0.000 0.424 184 E N 1.206 121.375 120.200 -0.052 0.000 2.012 184 E HA -0.171 4.181 4.350 0.003 0.000 0.197 184 E C 2.384 178.911 176.600 -0.122 0.000 1.007 184 E CA 1.650 58.010 56.400 -0.067 0.000 0.816 184 E CB -0.635 29.029 29.700 -0.059 0.000 0.762 184 E HN 0.440 nan 8.360 nan 0.000 0.451 185 A N 1.636 124.325 122.820 -0.218 0.000 1.917 185 A HA -0.194 4.128 4.320 0.003 0.000 0.219 185 A C 2.446 179.708 177.584 -0.536 0.000 1.182 185 A CA 2.789 54.526 52.037 -0.500 0.000 0.633 185 A CB -0.857 17.677 19.000 -0.776 0.000 0.819 185 A HN 0.289 nan 8.150 nan 0.000 0.448 186 A N -0.777 121.883 122.820 -0.266 0.000 1.883 186 A HA -0.069 4.253 4.320 0.003 0.000 0.217 186 A C 2.042 179.662 177.584 0.059 0.000 1.186 186 A CA 1.852 53.911 52.037 0.037 0.000 0.624 186 A CB -0.629 18.424 19.000 0.089 0.000 0.822 186 A HN 0.422 nan 8.150 nan 0.000 0.444 187 L N -0.123 121.104 121.223 0.008 0.000 2.083 187 L HA -0.167 4.175 4.340 0.003 0.000 0.209 187 L C 2.467 179.392 176.870 0.092 0.000 1.083 187 L CA 2.312 57.176 54.840 0.041 0.000 0.752 187 L CB -0.774 41.281 42.059 -0.006 0.000 0.899 187 L HN 0.671 nan 8.230 nan 0.000 0.433 188 E N -1.143 119.076 120.200 0.031 0.000 2.028 188 E HA -0.199 4.153 4.350 0.003 0.000 0.191 188 E C 1.949 178.605 176.600 0.094 0.000 0.988 188 E CA 1.673 58.096 56.400 0.038 0.000 0.799 188 E CB -0.002 29.694 29.700 -0.007 0.000 0.755 188 E HN 0.389 nan 8.360 nan 0.000 0.447 189 T N 0.387 115.028 114.554 0.144 0.000 2.737 189 T HA -0.236 4.116 4.350 0.003 0.000 0.269 189 T C 1.475 176.238 174.700 0.106 0.000 1.040 189 T CA 1.628 63.887 62.100 0.265 0.000 1.142 189 T CB -0.575 68.548 68.868 0.424 0.000 0.861 189 T HN 0.384 nan 8.240 nan 0.000 0.456 190 Y N 2.500 122.808 120.300 0.014 0.000 2.165 190 Y HA -0.187 4.365 4.550 0.003 0.000 0.286 190 Y C 2.250 178.106 175.900 -0.074 0.000 1.155 190 Y CA 1.352 59.416 58.100 -0.058 0.000 1.164 190 Y CB -0.446 37.953 38.460 -0.102 0.000 0.978 190 Y HN 0.136 nan 8.280 nan 0.000 0.513 191 N N 0.456 119.050 118.700 -0.176 0.000 2.080 191 N HA -0.143 4.599 4.740 0.003 0.000 0.189 191 N C 1.929 177.316 175.510 -0.205 0.000 1.036 191 N CA 1.848 54.761 53.050 -0.228 0.000 0.846 191 N CB -0.518 37.964 38.487 -0.009 0.000 1.015 191 N HN 0.411 nan 8.380 nan 0.000 0.423 192 L N 0.711 121.879 121.223 -0.091 0.000 2.046 192 L HA -0.086 4.256 4.340 0.003 0.000 0.208 192 L C 2.516 179.258 176.870 -0.214 0.000 1.077 192 L CA 0.941 55.780 54.840 -0.003 0.000 0.747 192 L CB -0.362 41.801 42.059 0.174 0.000 0.896 192 L HN 0.140 nan 8.230 nan 0.000 0.432 193 M N -0.293 119.007 119.600 -0.500 0.000 2.117 193 M HA -0.170 4.312 4.480 0.003 0.000 0.262 193 M C 2.565 178.624 176.300 -0.402 0.000 1.065 193 M CA 2.141 57.083 55.300 -0.596 0.000 1.114 193 M CB -0.372 31.925 32.600 -0.505 0.000 1.361 193 M HN 0.378 nan 8.290 nan 0.000 0.408 194 S N -0.012 115.404 115.700 -0.475 0.000 2.453 194 S HA -0.036 4.436 4.470 0.003 0.000 0.231 194 S C 1.507 175.903 174.600 -0.340 0.000 1.005 194 S CA 0.639 58.567 58.200 -0.453 0.000 0.949 194 S CB -0.286 62.442 63.200 -0.786 0.000 0.774 194 S HN 0.285 nan 8.310 nan 0.000 0.510 195 L N 1.201 122.261 121.223 -0.273 0.000 2.611 195 L HA 0.376 4.719 4.340 0.003 0.000 0.229 195 L C 0.632 177.281 176.870 -0.369 0.000 1.137 195 L CA 0.430 55.129 54.840 -0.236 0.000 0.901 195 L CB -1.239 40.807 42.059 -0.022 0.000 1.098 195 L HN 0.294 nan 8.230 nan 0.000 0.456 196 K N -1.824 118.378 120.400 -0.330 0.000 3.117 196 K HA -0.281 4.041 4.320 0.003 0.000 0.269 196 K C 0.770 177.186 176.600 -0.306 0.000 1.098 196 K CA 0.645 56.745 56.287 -0.312 0.000 0.785 196 K CB -2.116 30.182 32.500 -0.337 0.000 1.242 196 K HN 0.247 nan 8.250 nan 0.000 0.491 197 Y N -0.155 120.022 120.300 -0.206 0.000 2.286 197 Y HA -0.030 4.522 4.550 0.003 0.000 0.293 197 Y C 1.255 177.228 175.900 0.122 0.000 1.124 197 Y CA 1.393 59.420 58.100 -0.121 0.000 1.178 197 Y CB 0.246 38.699 38.460 -0.012 0.000 1.010 197 Y HN 0.356 nan 8.280 nan 0.000 0.536 198 F N -3.532 116.500 119.950 0.136 0.000 2.789 198 F HA 0.705 5.234 4.527 0.003 0.000 0.319 198 F C -0.711 175.125 175.800 0.061 0.000 1.168 198 F CA -1.219 56.836 58.000 0.091 0.000 0.934 198 F CB 1.590 40.642 39.000 0.087 0.000 1.375 198 F HN -0.406 nan 8.300 nan 0.000 0.480 199 T N -1.254 113.429 114.554 0.214 0.000 2.762 199 T HA 0.417 4.769 4.350 0.003 0.000 0.301 199 T C -1.949 172.865 174.700 0.190 0.000 1.299 199 T CA -0.477 61.694 62.100 0.118 0.000 1.005 199 T CB 1.382 70.263 68.868 0.022 0.000 1.377 199 T HN 0.830 nan 8.240 nan 0.000 0.504 200 H N -0.002 119.132 119.070 0.107 0.000 2.595 200 H HA 0.679 5.237 4.556 0.003 0.000 0.346 200 H C 0.473 175.817 175.328 0.027 0.000 1.181 200 H CA -0.546 55.556 56.048 0.091 0.000 1.242 200 H CB 1.692 31.505 29.762 0.084 0.000 1.652 200 H HN 0.874 nan 8.280 nan 0.000 0.548 201 A N 0.957 123.854 122.820 0.129 0.000 2.448 201 A HA 0.016 4.338 4.320 0.003 0.000 0.239 201 A C 1.442 179.041 177.584 0.025 0.000 1.080 201 A CA 0.176 52.250 52.037 0.062 0.000 0.779 201 A CB 0.154 19.185 19.000 0.052 0.000 1.026 201 A HN 0.837 nan 8.150 nan 0.000 0.499 202 S N 1.822 117.514 115.700 -0.012 0.000 2.380 202 S HA -0.152 4.320 4.470 0.003 0.000 0.229 202 S C -0.537 173.864 174.600 -0.331 0.000 1.050 202 S CA 2.221 60.312 58.200 -0.182 0.000 1.100 202 S CB -1.225 61.912 63.200 -0.104 0.000 0.984 202 S HN 0.785 nan 8.310 nan 0.000 0.434 203 P HA -0.065 nan 4.420 nan 0.000 0.218 203 P C 1.307 178.673 177.300 0.110 0.000 1.148 203 P CA 1.330 64.545 63.100 0.192 0.000 0.822 203 P CB -0.409 31.396 31.700 0.174 0.000 0.784 204 T N 0.212 114.796 114.554 0.049 0.000 2.777 204 T HA -0.037 4.315 4.350 0.003 0.000 0.266 204 T C 1.845 176.556 174.700 0.019 0.000 1.040 204 T CA 1.021 63.147 62.100 0.042 0.000 1.141 204 T CB -0.751 68.165 68.868 0.079 0.000 0.868 204 T HN 0.074 nan 8.240 nan 0.000 0.444 205 L N -0.357 120.849 121.223 -0.027 0.000 2.141 205 L HA 0.014 4.356 4.340 0.003 0.000 0.209 205 L C 2.207 179.094 176.870 0.030 0.000 1.094 205 L CA 1.295 56.122 54.840 -0.021 0.000 0.763 205 L CB -0.614 41.429 42.059 -0.026 0.000 0.908 205 L HN 0.288 nan 8.230 nan 0.000 0.437 206 F N 0.091 120.089 119.950 0.081 0.000 2.128 206 F HA -0.127 4.402 4.527 0.003 0.000 0.295 206 F C 2.222 178.025 175.800 0.005 0.000 1.100 206 F CA 0.779 58.777 58.000 -0.004 0.000 1.260 206 F CB -0.093 38.865 39.000 -0.070 0.000 1.009 206 F HN 0.146 nan 8.300 nan 0.000 0.476 207 N N -0.038 118.793 118.700 0.219 0.000 2.348 207 N HA 0.164 4.906 4.740 0.003 0.000 0.183 207 N C 0.372 175.930 175.510 0.081 0.000 1.094 207 N CA 0.323 53.450 53.050 0.129 0.000 0.885 207 N CB -0.135 38.428 38.487 0.126 0.000 1.065 207 N HN -0.017 nan 8.380 nan 0.000 0.472 208 A N 0.445 123.305 122.820 0.067 0.000 2.567 208 A HA 0.420 4.742 4.320 0.003 0.000 0.240 208 A C 1.420 179.038 177.584 0.056 0.000 1.053 208 A CA 0.913 52.972 52.037 0.037 0.000 0.755 208 A CB -0.532 18.466 19.000 -0.002 0.000 0.978 208 A HN 0.496 nan 8.150 nan 0.000 0.507 209 G N 1.686 110.518 108.800 0.053 0.000 2.176 209 G HA2 -0.138 3.824 3.960 0.003 0.000 0.253 209 G HA3 -0.138 3.824 3.960 0.003 0.000 0.253 209 G C 0.497 175.442 174.900 0.075 0.000 0.979 209 G CA 1.133 46.277 45.100 0.073 0.000 0.641 209 G HN 2.224 nan 8.290 nan 0.000 0.530 210 T N -2.860 111.727 114.554 0.055 0.000 2.952 210 T HA 0.714 5.066 4.350 0.003 0.000 0.286 210 T C -0.944 173.763 174.700 0.011 0.000 1.024 210 T CA -1.121 61.002 62.100 0.039 0.000 1.029 210 T CB 2.751 71.633 68.868 0.024 0.000 1.094 210 T HN -0.130 nan 8.240 nan 0.000 0.515 211 P HA -0.096 nan 4.420 nan 0.000 0.216 211 P C 0.256 177.482 177.300 -0.122 0.000 1.154 211 P CA 1.371 64.446 63.100 -0.040 0.000 0.865 211 P CB 0.118 31.783 31.700 -0.058 0.000 0.789 212 K N -0.560 119.727 120.400 -0.188 0.000 2.499 212 K HA 0.226 4.548 4.320 0.003 0.000 0.215 212 K C -2.466 174.030 176.600 -0.173 0.000 1.041 212 K CA -1.632 54.418 56.287 -0.396 0.000 1.031 212 K CB 1.221 33.318 32.500 -0.672 0.000 1.479 212 K HN 0.073 nan 8.250 nan 0.000 0.518 213 P HA 0.021 nan 4.420 nan 0.000 0.252 213 P C -0.829 176.533 177.300 0.103 0.000 1.727 213 P CA -0.215 62.913 63.100 0.048 0.000 1.134 213 P CB 0.106 31.834 31.700 0.046 0.000 1.876 214 Q N 2.887 122.766 119.800 0.132 0.000 2.406 214 Q HA 0.282 4.624 4.340 0.003 0.000 0.242 214 Q C 0.568 176.630 176.000 0.102 0.000 1.036 214 Q CA -0.180 55.716 55.803 0.155 0.000 0.904 214 Q CB 0.453 29.335 28.738 0.241 0.000 1.244 214 Q HN 0.329 nan 8.270 nan 0.000 0.478 215 M N 1.047 120.670 119.600 0.040 0.000 2.441 215 M HA 0.171 4.653 4.480 0.003 0.000 0.244 215 M C -0.167 176.150 176.300 0.028 0.000 1.122 215 M CA 0.038 55.359 55.300 0.036 0.000 1.041 215 M CB 0.916 33.520 32.600 0.007 0.000 1.438 215 M HN 0.334 nan 8.290 nan 0.000 0.484 216 S N 0.124 115.821 115.700 -0.004 0.000 2.462 216 S HA 0.339 4.811 4.470 0.003 0.000 0.294 216 S C 0.816 175.358 174.600 -0.097 0.000 1.144 216 S CA -0.751 57.400 58.200 -0.082 0.000 1.088 216 S CB 1.900 64.988 63.200 -0.188 0.000 1.009 216 S HN 0.199 nan 8.310 nan 0.000 0.484 217 S N 1.743 117.379 115.700 -0.107 0.000 2.412 217 S HA -0.040 4.432 4.470 0.003 0.000 0.199 217 S C 1.240 175.757 174.600 -0.139 0.000 1.099 217 S CA 0.540 58.709 58.200 -0.051 0.000 1.243 217 S CB -0.670 62.516 63.200 -0.023 0.000 0.996 217 S HN 0.948 nan 8.310 nan 0.000 0.402 218 c N 0.187 118.656 118.600 -0.218 0.000 2.464 218 c HA 0.888 5.460 4.570 0.003 0.000 0.398 218 c C -0.524 173.234 174.090 -0.552 0.000 1.451 218 c CA -1.355 54.865 56.329 -0.181 0.000 1.986 218 c CB -0.654 41.817 42.510 -0.065 0.000 2.004 218 c HN 0.436 nan 8.230 nan 0.000 0.530 219 F N -0.150 119.778 119.950 -0.037 0.000 2.588 219 F HA 0.562 5.091 4.527 0.003 0.000 0.314 219 F C -0.362 175.391 175.800 -0.079 0.000 1.134 219 F CA -0.731 57.246 58.000 -0.038 0.000 0.961 219 F CB 1.397 40.376 39.000 -0.035 0.000 1.239 219 F HN 0.417 nan 8.300 nan 0.000 0.448 220 L N 4.732 125.990 121.223 0.059 0.000 2.265 220 L HA 0.607 4.949 4.340 0.003 0.000 0.289 220 L C -0.723 176.127 176.870 -0.033 0.000 1.033 220 L CA -0.863 53.958 54.840 -0.032 0.000 0.814 220 L CB 1.158 43.160 42.059 -0.096 0.000 1.203 220 L HN 0.301 nan 8.230 nan 0.000 0.423 221 V N 2.450 122.307 119.914 -0.095 0.000 2.435 221 V HA 0.540 4.662 4.120 0.003 0.000 0.290 221 V C 0.597 176.457 176.094 -0.389 0.000 1.030 221 V CA -0.676 61.538 62.300 -0.144 0.000 0.881 221 V CB 1.685 33.459 31.823 -0.083 0.000 0.983 221 V HN 0.870 nan 8.190 nan 0.000 0.445 222 A N 4.978 127.577 122.820 -0.367 0.000 2.363 222 A HA 0.673 4.995 4.320 0.003 0.000 0.270 222 A C -0.102 177.257 177.584 -0.375 0.000 1.121 222 A CA -0.448 51.237 52.037 -0.586 0.000 0.800 222 A CB 0.383 19.288 19.000 -0.159 0.000 1.052 222 A HN 0.918 nan 8.150 nan 0.000 0.493 223 M N 2.702 122.057 119.600 -0.408 0.000 2.251 223 M HA 0.195 4.677 4.480 0.003 0.000 0.346 223 M C 0.821 177.091 176.300 -0.051 0.000 1.499 223 M CA 0.612 55.810 55.300 -0.170 0.000 1.128 223 M CB 0.167 32.672 32.600 -0.159 0.000 1.809 223 M HN 0.737 nan 8.290 nan 0.000 0.464 224 K N 2.487 122.885 120.400 -0.004 0.000 2.097 224 K HA -0.068 4.254 4.320 0.003 0.000 0.206 224 K C 0.164 176.795 176.600 0.052 0.000 1.049 224 K CA 1.371 57.675 56.287 0.028 0.000 0.933 224 K CB 0.093 32.617 32.500 0.040 0.000 0.717 224 K HN 0.806 nan 8.250 nan 0.000 0.442 225 E N -0.105 120.131 120.200 0.060 0.000 2.393 225 E HA -0.023 4.329 4.350 0.003 0.000 0.282 225 E C -2.074 174.573 176.600 0.079 0.000 1.096 225 E CA -0.426 56.018 56.400 0.073 0.000 0.866 225 E CB 1.184 30.926 29.700 0.069 0.000 1.232 225 E HN -0.079 nan 8.360 nan 0.000 0.431 226 D N 2.231 122.682 120.400 0.085 0.000 2.563 226 D HA 0.322 4.964 4.640 0.003 0.000 0.222 226 D C -1.419 174.932 176.300 0.084 0.000 1.145 226 D CA 0.299 54.353 54.000 0.090 0.000 1.001 226 D CB 0.031 40.893 40.800 0.102 0.000 1.049 226 D HN 0.519 nan 8.370 nan 0.000 0.515 227 S N 1.768 117.522 115.700 0.090 0.000 2.578 227 S HA 0.231 4.703 4.470 0.003 0.000 0.272 227 S C 0.887 175.556 174.600 0.114 0.000 1.145 227 S CA -0.880 57.370 58.200 0.083 0.000 0.835 227 S CB 0.469 63.709 63.200 0.067 0.000 1.104 227 S HN -0.031 nan 8.310 nan 0.000 0.458 228 I N 1.412 122.046 120.570 0.106 0.000 2.194 228 I HA -0.142 4.030 4.170 0.003 0.000 0.246 228 I C 2.644 178.871 176.117 0.183 0.000 1.093 228 I CA 1.829 63.221 61.300 0.153 0.000 1.355 228 I CB -1.324 36.691 38.000 0.024 0.000 1.046 228 I HN 0.923 nan 8.210 nan 0.000 0.413 229 E N 0.694 120.954 120.200 0.100 0.000 2.051 229 E HA -0.178 4.174 4.350 0.003 0.000 0.192 229 E C 2.287 178.961 176.600 0.123 0.000 0.991 229 E CA 1.432 57.888 56.400 0.093 0.000 0.799 229 E CB -0.174 29.558 29.700 0.053 0.000 0.748 229 E HN 0.521 nan 8.360 nan 0.000 0.449 230 G N 1.072 109.939 108.800 0.111 0.000 2.404 230 G HA2 -0.219 3.743 3.960 0.003 0.000 0.215 230 G HA3 -0.219 3.743 3.960 0.003 0.000 0.215 230 G C 1.618 176.588 174.900 0.118 0.000 1.174 230 G CA 0.609 45.769 45.100 0.100 0.000 0.780 230 G HN 0.175 nan 8.290 nan 0.000 0.537 231 I N -0.471 120.186 120.570 0.145 0.000 2.118 231 I HA -0.241 3.931 4.170 0.003 0.000 0.241 231 I C 2.451 178.576 176.117 0.014 0.000 1.070 231 I CA 1.268 62.644 61.300 0.126 0.000 1.327 231 I CB -0.240 37.839 38.000 0.133 0.000 1.034 231 I HN 0.138 nan 8.210 nan 0.000 0.405 232 Y N 0.397 120.708 120.300 0.017 0.000 2.373 232 Y HA -0.201 4.351 4.550 0.003 0.000 0.293 232 Y C 2.287 178.184 175.900 -0.005 0.000 1.129 232 Y CA 1.031 59.113 58.100 -0.030 0.000 1.226 232 Y CB -0.456 37.979 38.460 -0.042 0.000 1.000 232 Y HN 0.209 nan 8.280 nan 0.000 0.549 233 D N -0.952 119.527 120.400 0.132 0.000 2.123 233 D HA -0.116 4.526 4.640 0.003 0.000 0.200 233 D C 2.033 178.374 176.300 0.068 0.000 0.976 233 D CA 1.689 55.740 54.000 0.085 0.000 0.831 233 D CB -0.321 40.523 40.800 0.074 0.000 0.974 233 D HN 0.273 nan 8.370 nan 0.000 0.469 234 T N 1.556 116.161 114.554 0.086 0.000 2.708 234 T HA -0.153 4.199 4.350 0.003 0.000 0.266 234 T C 2.015 176.810 174.700 0.158 0.000 1.037 234 T CA 0.542 62.715 62.100 0.123 0.000 1.146 234 T CB -0.387 68.577 68.868 0.161 0.000 0.865 234 T HN 0.026 nan 8.240 nan 0.000 0.435 235 L N 1.361 122.608 121.223 0.040 0.000 2.042 235 L HA -0.055 4.287 4.340 0.003 0.000 0.210 235 L C 2.400 179.235 176.870 -0.059 0.000 1.076 235 L CA 1.861 56.586 54.840 -0.192 0.000 0.749 235 L CB -0.485 41.178 42.059 -0.660 0.000 0.893 235 L HN 0.140 nan 8.230 nan 0.000 0.432 236 K N -0.481 119.912 120.400 -0.012 0.000 2.026 236 K HA -0.264 4.058 4.320 0.003 0.000 0.208 236 K C 2.163 178.782 176.600 0.031 0.000 1.048 236 K CA 1.899 58.199 56.287 0.023 0.000 0.929 236 K CB -0.305 32.220 32.500 0.041 0.000 0.713 236 K HN 0.466 nan 8.250 nan 0.000 0.439 237 E N -0.125 120.097 120.200 0.038 0.000 2.097 237 E HA -0.234 4.118 4.350 0.003 0.000 0.196 237 E C 1.796 178.412 176.600 0.026 0.000 1.000 237 E CA 1.690 58.102 56.400 0.020 0.000 0.804 237 E CB -0.073 29.641 29.700 0.022 0.000 0.740 237 E HN 0.490 nan 8.360 nan 0.000 0.454 238 C N 0.070 119.433 119.300 0.106 0.000 2.446 238 C HA 0.076 4.538 4.460 0.003 0.000 0.279 238 C C 2.724 177.791 174.990 0.129 0.000 1.366 238 C CA 0.545 59.665 59.018 0.169 0.000 1.763 238 C CB -0.870 27.136 27.740 0.444 0.000 1.929 238 C HN 0.562 nan 8.230 nan 0.000 0.509 239 A N 0.831 123.705 122.820 0.091 0.000 1.854 239 A HA -0.044 4.278 4.320 0.003 0.000 0.214 239 A C 2.081 179.686 177.584 0.034 0.000 1.192 239 A CA 1.255 53.336 52.037 0.073 0.000 0.611 239 A CB -0.629 18.412 19.000 0.069 0.000 0.832 239 A HN 0.549 nan 8.150 nan 0.000 0.442 240 L N -0.545 120.686 121.223 0.013 0.000 2.013 240 L HA -0.251 4.091 4.340 0.003 0.000 0.212 240 L C 2.537 179.374 176.870 -0.056 0.000 1.073 240 L CA 1.647 56.479 54.840 -0.013 0.000 0.753 240 L CB -0.630 41.418 42.059 -0.018 0.000 0.890 240 L HN 0.382 nan 8.230 nan 0.000 0.432 241 I N -0.991 119.510 120.570 -0.115 0.000 2.142 241 I HA -0.281 3.891 4.170 0.003 0.000 0.240 241 I C 2.632 178.685 176.117 -0.106 0.000 1.078 241 I CA 1.274 62.432 61.300 -0.237 0.000 1.343 241 I CB -0.254 37.506 38.000 -0.399 0.000 1.046 241 I HN 0.113 nan 8.210 nan 0.000 0.405 242 S N 0.275 115.965 115.700 -0.017 0.000 2.442 242 S HA -0.195 4.277 4.470 0.003 0.000 0.236 242 S C 1.948 176.562 174.600 0.023 0.000 1.007 242 S CA 1.000 59.226 58.200 0.043 0.000 0.965 242 S CB -0.243 63.034 63.200 0.128 0.000 0.773 242 S HN 0.319 nan 8.310 nan 0.000 0.504 243 K N 1.312 121.712 120.400 0.001 0.000 1.978 243 K HA -0.133 4.189 4.320 0.003 0.000 0.214 243 K C 1.174 177.770 176.600 -0.006 0.000 1.049 243 K CA 1.871 58.150 56.287 -0.014 0.000 0.939 243 K CB -0.690 31.804 32.500 -0.010 0.000 0.721 243 K HN 0.331 nan 8.250 nan 0.000 0.441 244 T N 1.260 115.822 114.554 0.014 0.000 3.400 244 T HA 0.268 4.620 4.350 0.003 0.000 0.254 244 T C 0.684 175.414 174.700 0.049 0.000 1.153 244 T CA 0.426 62.549 62.100 0.038 0.000 1.012 244 T CB -0.736 68.186 68.868 0.092 0.000 0.994 244 T HN 0.617 nan 8.240 nan 0.000 0.555 245 A N 0.460 123.303 122.820 0.037 0.000 6.219 245 A HA 0.298 4.620 4.320 0.003 0.000 0.263 245 A C 0.797 178.455 177.584 0.122 0.000 2.100 245 A CA 0.320 52.394 52.037 0.061 0.000 0.709 245 A CB -1.579 17.440 19.000 0.032 0.000 1.081 245 A HN 2.193 nan 8.150 nan 0.000 0.372 246 G N -2.699 106.188 108.800 0.145 0.000 2.777 246 G HA2 0.553 4.515 3.960 0.003 0.000 0.686 246 G HA3 0.553 4.515 3.960 0.003 0.000 0.686 246 G C 0.853 175.859 174.900 0.176 0.000 1.177 246 G CA 0.611 45.835 45.100 0.207 0.000 0.775 246 G HN 2.814 nan 8.290 nan 0.000 0.613 247 G N -0.386 108.498 108.800 0.140 0.000 2.467 247 G HA2 0.643 4.605 3.960 0.003 0.000 0.257 247 G HA3 0.643 4.605 3.960 0.003 0.000 0.257 247 G C 0.088 175.001 174.900 0.023 0.000 1.227 247 G CA -0.491 44.648 45.100 0.065 0.000 0.835 247 G HN 1.010 nan 8.290 nan 0.000 0.556 248 I N 0.724 121.179 120.570 -0.191 0.000 2.498 248 I HA 0.458 4.630 4.170 0.003 0.000 0.290 248 I C 0.463 176.410 176.117 -0.282 0.000 1.032 248 I CA -0.802 60.297 61.300 -0.335 0.000 1.073 248 I CB 2.561 40.071 38.000 -0.816 0.000 1.251 248 I HN 0.564 nan 8.210 nan 0.000 0.426 249 G N 6.311 115.049 108.800 -0.104 0.000 2.468 249 G HA2 0.602 4.564 3.960 0.003 0.000 0.315 249 G HA3 0.602 4.564 3.960 0.003 0.000 0.315 249 G C -1.422 173.464 174.900 -0.022 0.000 1.203 249 G CA -0.330 44.792 45.100 0.038 0.000 0.962 249 G HN 0.401 nan 8.290 nan 0.000 0.476 250 L N 4.218 125.482 121.223 0.068 0.000 2.333 250 L HA 0.534 4.876 4.340 0.003 0.000 0.280 250 L C 0.027 176.841 176.870 -0.092 0.000 1.004 250 L CA -0.965 53.832 54.840 -0.071 0.000 0.820 250 L CB 1.091 43.154 42.059 0.006 0.000 1.247 250 L HN 0.703 nan 8.230 nan 0.000 0.416 251 H N 5.092 124.025 119.070 -0.228 0.000 2.473 251 H HA 0.441 4.999 4.556 0.004 0.000 0.327 251 H C -0.062 174.976 175.328 -0.484 0.000 1.105 251 H CA -0.764 55.025 56.048 -0.432 0.000 1.280 251 H CB 1.477 30.892 29.762 -0.579 0.000 1.450 251 H HN 0.832 nan 8.280 nan 0.000 0.492 252 I N -0.005 120.266 120.570 -0.499 0.000 3.658 252 I HA 0.137 4.309 4.170 0.003 0.000 0.328 252 I C 0.221 176.145 176.117 -0.321 0.000 1.567 252 I CA -0.744 60.329 61.300 -0.379 0.000 1.078 252 I CB -0.021 37.746 38.000 -0.389 0.000 1.267 252 I HN 0.434 nan 8.210 nan 0.000 0.495 253 H N 2.691 121.739 119.070 -0.035 0.000 2.456 253 H HA -0.051 4.508 4.556 0.004 0.000 0.296 253 H C 1.408 176.878 175.328 0.237 0.000 1.079 253 H CA 1.622 57.690 56.048 0.034 0.000 1.322 253 H CB -0.273 29.573 29.762 0.139 0.000 1.388 253 H HN 0.657 nan 8.280 nan 0.000 0.538 254 N N 0.976 119.836 118.700 0.267 0.000 2.336 254 N HA -0.042 4.700 4.740 0.003 0.000 0.189 254 N C 0.357 175.995 175.510 0.214 0.000 1.113 254 N CA 0.048 53.257 53.050 0.265 0.000 0.858 254 N CB 0.203 38.815 38.487 0.208 0.000 0.970 254 N HN 0.074 nan 8.380 nan 0.000 0.471 255 I N 2.087 122.761 120.570 0.173 0.000 2.396 255 I HA 0.145 4.317 4.170 0.003 0.000 0.289 255 I C 1.069 177.357 176.117 0.284 0.000 1.056 255 I CA -0.801 60.593 61.300 0.156 0.000 1.365 255 I CB 0.045 38.072 38.000 0.044 0.000 1.407 255 I HN 0.026 nan 8.210 nan 0.000 0.509 256 R N 3.670 124.292 120.500 0.203 0.000 2.503 256 R HA -0.078 4.264 4.340 0.003 0.000 0.271 256 R C 0.469 176.893 176.300 0.207 0.000 0.960 256 R CA 0.491 56.695 56.100 0.173 0.000 1.104 256 R CB 0.428 30.799 30.300 0.118 0.000 0.879 256 R HN 0.875 nan 8.270 nan 0.000 0.420 257 S N 1.609 117.400 115.700 0.152 0.000 2.713 257 S HA 0.213 4.685 4.470 0.003 0.000 0.283 257 S C -0.300 174.368 174.600 0.114 0.000 1.161 257 S CA -0.953 57.347 58.200 0.167 0.000 0.999 257 S CB 1.708 64.933 63.200 0.042 0.000 1.039 257 S HN 0.553 nan 8.310 nan 0.000 0.548 258 T N 1.815 116.437 114.554 0.114 0.000 2.750 258 T HA 0.414 4.766 4.350 0.003 0.000 0.277 258 T C 1.395 176.134 174.700 0.065 0.000 0.996 258 T CA 1.232 63.381 62.100 0.083 0.000 1.195 258 T CB -0.692 68.224 68.868 0.081 0.000 0.963 258 T HN 1.640 nan 8.240 nan 0.000 0.516 259 G N 3.156 111.990 108.800 0.057 0.000 2.179 259 G HA2 -0.238 3.724 3.960 0.003 0.000 0.220 259 G HA3 -0.238 3.724 3.960 0.003 0.000 0.220 259 G C 0.348 175.286 174.900 0.064 0.000 0.990 259 G CA -0.109 45.022 45.100 0.052 0.000 0.646 259 G HN 0.764 nan 8.290 nan 0.000 0.517 260 S N -0.192 115.551 115.700 0.071 0.000 2.585 260 S HA 0.452 4.924 4.470 0.003 0.000 0.273 260 S C 0.054 174.723 174.600 0.115 0.000 1.339 260 S CA -0.410 57.847 58.200 0.094 0.000 1.028 260 S CB 0.933 64.186 63.200 0.088 0.000 0.906 260 S HN 0.619 nan 8.310 nan 0.000 0.528 261 Y N 2.463 122.772 120.300 0.015 0.000 2.526 261 Y HA 0.269 4.821 4.550 0.003 0.000 0.330 261 Y C -0.274 175.637 175.900 0.019 0.000 1.156 261 Y CA 0.072 58.180 58.100 0.013 0.000 1.419 261 Y CB 0.097 38.561 38.460 0.007 0.000 1.250 261 Y HN 0.456 nan 8.280 nan 0.000 0.540 262 I N 7.779 128.039 120.570 -0.517 0.000 2.312 262 I HA 0.265 4.437 4.170 0.003 0.000 0.290 262 I C 0.955 176.588 176.117 -0.808 0.000 1.008 262 I CA -0.219 60.812 61.300 -0.447 0.000 1.226 262 I CB 1.431 39.290 38.000 -0.234 0.000 1.371 262 I HN 0.931 nan 8.210 nan 0.000 0.468 263 A N 5.584 128.146 122.820 -0.429 0.000 1.834 263 A HA -0.108 4.214 4.320 0.003 0.000 0.216 263 A C 2.299 179.795 177.584 -0.147 0.000 1.203 263 A CA 1.910 53.839 52.037 -0.181 0.000 0.621 263 A CB -1.360 17.685 19.000 0.075 0.000 0.841 263 A HN 0.883 nan 8.150 nan 0.000 0.446 264 G N -1.600 107.146 108.800 -0.091 0.000 2.681 264 G HA2 -0.247 3.715 3.960 0.003 0.000 0.224 264 G HA3 -0.247 3.715 3.960 0.003 0.000 0.224 264 G C 1.157 176.016 174.900 -0.068 0.000 1.100 264 G CA 2.661 47.725 45.100 -0.060 0.000 0.743 264 G HN 0.811 nan 8.290 nan 0.000 0.612 265 T N -2.569 111.921 114.554 -0.106 0.000 2.812 265 T HA 0.240 4.592 4.350 0.003 0.000 0.137 265 T C 0.131 174.764 174.700 -0.111 0.000 0.815 265 T CA -0.361 61.688 62.100 -0.085 0.000 0.763 265 T CB 0.738 69.566 68.868 -0.066 0.000 2.198 265 T HN 0.186 nan 8.240 nan 0.000 0.333 266 N N 0.168 118.800 118.700 -0.113 0.000 2.483 266 N HA 0.633 5.375 4.740 0.003 0.000 0.285 266 N C 0.409 175.800 175.510 -0.198 0.000 1.210 266 N CA -0.429 52.547 53.050 -0.123 0.000 0.931 266 N CB 1.437 39.891 38.487 -0.055 0.000 1.220 266 N HN 0.709 nan 8.380 nan 0.000 0.542 267 G N -1.128 107.560 108.800 -0.186 0.000 2.481 267 G HA2 0.196 4.158 3.960 0.003 0.000 0.251 267 G HA3 0.196 4.158 3.960 0.003 0.000 0.251 267 G C -0.809 174.051 174.900 -0.065 0.000 1.492 267 G CA -0.178 44.815 45.100 -0.178 0.000 1.060 267 G HN 0.535 nan 8.290 nan 0.000 0.553 268 T N -0.766 113.785 114.554 -0.005 0.000 1.654 268 T HA -0.134 4.218 4.350 0.003 0.000 0.631 268 T C 0.372 175.075 174.700 0.004 0.000 0.940 268 T CA 0.704 62.812 62.100 0.013 0.000 3.353 268 T CB -1.286 67.591 68.868 0.016 0.000 1.933 268 T HN 1.179 nan 8.240 nan 0.000 0.395 269 S N 2.125 117.837 115.700 0.021 0.000 2.593 269 S HA 0.294 4.766 4.470 0.003 0.000 0.269 269 S C 1.198 175.823 174.600 0.041 0.000 1.334 269 S CA -0.581 57.638 58.200 0.032 0.000 1.015 269 S CB 0.560 63.791 63.200 0.052 0.000 0.912 269 S HN 0.586 nan 8.310 nan 0.000 0.541 270 N N 1.784 120.511 118.700 0.044 0.000 2.236 270 N HA 0.267 5.009 4.740 0.003 0.000 0.196 270 N C 0.927 176.473 175.510 0.061 0.000 1.114 270 N CA 0.686 53.763 53.050 0.045 0.000 0.859 270 N CB 0.172 38.680 38.487 0.034 0.000 0.982 270 N HN 0.924 nan 8.380 nan 0.000 0.493 271 G N 0.770 109.615 108.800 0.076 0.000 2.512 271 G HA2 -0.235 3.727 3.960 0.003 0.000 0.210 271 G HA3 -0.235 3.727 3.960 0.003 0.000 0.210 271 G C 0.447 175.400 174.900 0.088 0.000 1.295 271 G CA -0.248 44.913 45.100 0.102 0.000 0.934 271 G HN 0.107 nan 8.290 nan 0.000 0.554 272 L N -0.075 121.199 121.223 0.085 0.000 2.095 272 L HA 0.087 4.429 4.340 0.003 0.000 0.204 272 L C 3.087 179.982 176.870 0.043 0.000 1.080 272 L CA 1.274 56.133 54.840 0.032 0.000 0.759 272 L CB -0.588 41.448 42.059 -0.039 0.000 0.914 272 L HN 0.545 nan 8.230 nan 0.000 0.439 273 I N 0.302 120.906 120.570 0.058 0.000 2.091 273 I HA -0.212 3.960 4.170 0.003 0.000 0.239 273 I C -0.385 175.751 176.117 0.032 0.000 1.061 273 I CA 2.068 63.394 61.300 0.043 0.000 1.317 273 I CB -1.536 36.488 38.000 0.040 0.000 1.031 273 I HN 0.121 nan 8.210 nan 0.000 0.401 274 P HA -0.223 nan 4.420 nan 0.000 0.216 274 P C 2.076 179.398 177.300 0.037 0.000 1.153 274 P CA 1.638 64.756 63.100 0.029 0.000 0.858 274 P CB -0.154 31.566 31.700 0.033 0.000 0.789 275 M N -1.200 118.436 119.600 0.059 0.000 2.117 275 M HA -0.142 4.340 4.480 0.003 0.000 0.262 275 M C 1.695 178.098 176.300 0.173 0.000 1.065 275 M CA 1.854 57.215 55.300 0.102 0.000 1.114 275 M CB -0.527 32.140 32.600 0.112 0.000 1.361 275 M HN -0.179 nan 8.290 nan 0.000 0.408 276 I N 0.272 120.895 120.570 0.090 0.000 2.151 276 I HA -0.336 3.836 4.170 0.003 0.000 0.243 276 I C 2.403 178.549 176.117 0.048 0.000 1.080 276 I CA 1.657 62.988 61.300 0.053 0.000 1.339 276 I CB -1.479 36.523 38.000 0.002 0.000 1.039 276 I HN 0.378 nan 8.210 nan 0.000 0.409 277 R N 0.419 120.929 120.500 0.016 0.000 2.105 277 R HA -0.141 4.201 4.340 0.003 0.000 0.239 277 R C 2.272 178.545 176.300 -0.045 0.000 1.135 277 R CA 1.158 57.247 56.100 -0.018 0.000 0.967 277 R CB -0.247 30.043 30.300 -0.015 0.000 0.861 277 R HN 0.213 nan 8.270 nan 0.000 0.442 278 V N -0.219 119.660 119.914 -0.058 0.000 2.427 278 V HA -0.192 3.930 4.120 0.003 0.000 0.248 278 V C 1.728 177.638 176.094 -0.306 0.000 1.051 278 V CA 1.648 63.834 62.300 -0.190 0.000 1.048 278 V CB -0.480 31.174 31.823 -0.282 0.000 0.666 278 V HN 0.234 nan 8.190 nan 0.000 0.456 279 F N 0.620 120.424 119.950 -0.242 0.000 2.206 279 F HA -0.096 4.433 4.527 0.004 0.000 0.298 279 F C 2.352 177.932 175.800 -0.367 0.000 1.090 279 F CA 1.770 59.553 58.000 -0.362 0.000 1.323 279 F CB -0.498 38.197 39.000 -0.508 0.000 1.028 279 F HN 0.211 nan 8.300 nan 0.000 0.492 280 N N 0.450 119.085 118.700 -0.107 0.000 2.142 280 N HA -0.214 4.528 4.740 0.003 0.000 0.186 280 N C 1.755 177.231 175.510 -0.057 0.000 1.023 280 N CA 1.363 54.354 53.050 -0.098 0.000 0.852 280 N CB -0.490 37.951 38.487 -0.076 0.000 0.998 280 N HN 0.183 nan 8.380 nan 0.000 0.424 281 N N -0.673 117.988 118.700 -0.066 0.000 2.084 281 N HA -0.124 4.619 4.740 0.003 0.000 0.190 281 N C 1.062 176.565 175.510 -0.011 0.000 1.030 281 N CA 1.584 54.608 53.050 -0.043 0.000 0.849 281 N CB -0.277 38.169 38.487 -0.069 0.000 1.012 281 N HN 0.210 nan 8.380 nan 0.000 0.423 282 T N 0.519 115.035 114.554 -0.063 0.000 2.915 282 T HA 0.024 4.376 4.350 0.003 0.000 0.269 282 T C 1.790 176.547 174.700 0.096 0.000 1.071 282 T CA 1.073 63.175 62.100 0.003 0.000 1.132 282 T CB -0.215 68.569 68.868 -0.140 0.000 0.878 282 T HN 0.437 nan 8.240 nan 0.000 0.479 283 A N 1.526 124.385 122.820 0.064 0.000 1.872 283 A HA -0.019 4.303 4.320 0.003 0.000 0.214 283 A C 2.341 179.997 177.584 0.119 0.000 1.187 283 A CA 1.083 53.205 52.037 0.141 0.000 0.614 283 A CB -0.390 18.708 19.000 0.163 0.000 0.826 283 A HN 0.380 nan 8.150 nan 0.000 0.442 284 R N -2.017 118.539 120.500 0.093 0.000 2.096 284 R HA -0.165 4.177 4.340 0.003 0.000 0.235 284 R C 2.142 178.511 176.300 0.115 0.000 1.127 284 R CA 1.733 57.886 56.100 0.088 0.000 0.968 284 R CB -0.510 29.830 30.300 0.066 0.000 0.861 284 R HN 0.696 nan 8.270 nan 0.000 0.440 285 Y N 0.990 121.292 120.300 0.003 0.000 2.200 285 Y HA -0.191 4.360 4.550 0.003 0.000 0.290 285 Y C 1.880 177.785 175.900 0.009 0.000 1.137 285 Y CA 1.269 59.368 58.100 -0.001 0.000 1.163 285 Y CB -0.105 38.346 38.460 -0.014 0.000 0.988 285 Y HN -0.230 nan 8.280 nan 0.000 0.518 286 V N -0.267 119.574 119.914 -0.122 0.000 2.500 286 V HA -0.051 4.071 4.120 0.003 0.000 0.243 286 V C 0.553 176.578 176.094 -0.115 0.000 1.039 286 V CA 1.185 63.353 62.300 -0.219 0.000 1.053 286 V CB -0.596 31.176 31.823 -0.086 0.000 0.695 286 V HN 0.171 nan 8.190 nan 0.000 0.463 296 A N 0.950 123.918 122.820 0.248 0.000 2.312 296 A HA 0.910 5.232 4.320 0.003 0.000 0.328 296 A C -1.465 176.331 177.584 0.354 0.000 1.158 296 A CA -0.730 51.527 52.037 0.367 0.000 0.821 296 A CB 1.491 20.715 19.000 0.373 0.000 1.170 296 A HN 0.793 nan 8.150 nan 0.000 0.490 297 F N 1.196 121.333 119.950 0.311 0.000 2.507 297 F HA 0.595 5.124 4.527 0.003 0.000 0.328 297 F C 0.329 176.293 175.800 0.274 0.000 1.136 297 F CA -0.295 57.847 58.000 0.236 0.000 0.930 297 F CB 1.831 40.928 39.000 0.160 0.000 1.166 297 F HN 0.728 nan 8.300 nan 0.000 0.436 298 A N 6.586 129.633 122.820 0.378 0.000 2.292 298 A HA 0.804 5.126 4.320 0.003 0.000 0.319 298 A C -1.351 176.439 177.584 0.345 0.000 1.206 298 A CA -0.542 51.721 52.037 0.377 0.000 0.835 298 A CB 0.609 19.859 19.000 0.416 0.000 1.164 298 A HN 0.763 nan 8.150 nan 0.000 0.505 299 L N 2.126 123.470 121.223 0.202 0.000 2.322 299 L HA 0.467 4.809 4.340 0.003 0.000 0.281 299 L C -1.306 175.615 176.870 0.086 0.000 1.014 299 L CA -0.497 54.458 54.840 0.191 0.000 0.815 299 L CB 1.467 43.654 42.059 0.214 0.000 1.247 299 L HN 0.698 nan 8.230 nan 0.000 0.421 300 Y N 4.023 124.329 120.300 0.010 0.000 2.335 300 Y HA 0.629 5.181 4.550 0.003 0.000 0.338 300 Y C -0.317 175.442 175.900 -0.235 0.000 0.977 300 Y CA -0.470 57.610 58.100 -0.034 0.000 1.114 300 Y CB 1.784 40.158 38.460 -0.144 0.000 1.182 300 Y HN 0.334 nan 8.280 nan 0.000 0.463 301 L N 3.695 124.897 121.223 -0.035 0.000 2.482 301 L HA 0.420 4.762 4.340 0.003 0.000 0.263 301 L C -0.961 175.897 176.870 -0.021 0.000 0.957 301 L CA -0.703 53.997 54.840 -0.235 0.000 0.836 301 L CB 2.256 43.599 42.059 -1.194 0.000 1.324 301 L HN 0.694 nan 8.230 nan 0.000 0.406 302 E N 5.219 125.360 120.200 -0.098 0.000 2.338 302 E HA 0.156 4.508 4.350 0.003 0.000 0.272 302 E C -1.700 174.574 176.600 -0.544 0.000 1.029 302 E CA -1.564 54.601 56.400 -0.392 0.000 0.872 302 E CB 1.056 30.370 29.700 -0.643 0.000 1.015 302 E HN 0.372 nan 8.360 nan 0.000 0.417 303 P HA -0.117 nan 4.420 nan 0.000 0.239 303 P C 0.418 177.883 177.300 0.274 0.000 1.184 303 P CA 0.769 63.734 63.100 -0.225 0.000 0.760 303 P CB -0.092 31.186 31.700 -0.703 0.000 0.884 304 W N -1.720 119.891 121.300 0.518 0.000 3.290 304 W HA 0.178 4.839 4.660 0.003 0.000 0.287 304 W C 0.331 176.997 176.519 0.245 0.000 1.288 304 W CA -0.532 57.007 57.345 0.324 0.000 1.725 304 W CB -1.495 28.166 29.460 0.335 0.000 1.103 304 W HN -0.023 nan 8.180 nan 0.000 0.670 305 H N 1.854 120.867 119.070 -0.095 0.000 2.964 305 H HA 0.201 4.759 4.556 0.003 0.000 0.328 305 H C 1.323 176.738 175.328 0.145 0.000 1.030 305 H CA 1.072 57.138 56.048 0.029 0.000 1.445 305 H CB 1.934 31.524 29.762 -0.286 0.000 1.449 305 H HN 0.100 nan 8.280 nan 0.000 0.581 306 A N 4.239 127.065 122.820 0.011 0.000 2.070 306 A HA -0.148 4.174 4.320 0.003 0.000 0.220 306 A C 1.436 179.154 177.584 0.222 0.000 1.159 306 A CA 1.454 53.554 52.037 0.106 0.000 0.656 306 A CB 0.043 19.056 19.000 0.021 0.000 0.800 306 A HN 0.716 nan 8.150 nan 0.000 0.453 307 D N -0.754 119.859 120.400 0.355 0.000 2.336 307 D HA 0.079 4.721 4.640 0.003 0.000 0.228 307 D C 1.246 177.704 176.300 0.264 0.000 1.120 307 D CA -0.119 54.065 54.000 0.306 0.000 0.839 307 D CB 0.145 41.117 40.800 0.287 0.000 0.932 307 D HN 0.394 nan 8.370 nan 0.000 0.509 308 I N -0.076 120.633 120.570 0.232 0.000 2.264 308 I HA -0.241 3.931 4.170 0.003 0.000 0.248 308 I C 1.611 177.781 176.117 0.089 0.000 1.111 308 I CA 1.292 62.658 61.300 0.111 0.000 1.382 308 I CB -0.237 37.755 38.000 -0.013 0.000 1.060 308 I HN -0.136 nan 8.210 nan 0.000 0.418 309 F N 0.695 120.728 119.950 0.138 0.000 2.134 309 F HA -0.214 4.314 4.527 0.002 0.000 0.299 309 F C 2.396 178.238 175.800 0.069 0.000 1.097 309 F CA 1.818 59.877 58.000 0.098 0.000 1.264 309 F CB -0.579 38.477 39.000 0.093 0.000 1.001 309 F HN 0.122 nan 8.300 nan 0.000 0.479 310 D N -0.563 119.997 120.400 0.268 0.000 2.149 310 D HA -0.171 4.471 4.640 0.003 0.000 0.201 310 D C 2.073 178.431 176.300 0.097 0.000 0.972 310 D CA 0.877 54.968 54.000 0.152 0.000 0.835 310 D CB -0.559 40.322 40.800 0.133 0.000 0.966 310 D HN 0.214 nan 8.370 nan 0.000 0.476 311 F N 2.489 122.426 119.950 -0.020 0.000 2.095 311 F HA -0.183 4.346 4.527 0.003 0.000 0.298 311 F C 2.181 177.904 175.800 -0.128 0.000 1.104 311 F CA 1.260 59.205 58.000 -0.091 0.000 1.232 311 F CB -0.417 38.510 39.000 -0.122 0.000 0.987 311 F HN -0.066 nan 8.300 nan 0.000 0.475 312 I N -2.224 118.218 120.570 -0.212 0.000 2.756 312 I HA -0.099 4.073 4.170 0.003 0.000 0.262 312 I C 0.708 176.648 176.117 -0.294 0.000 1.225 312 I CA 1.284 62.375 61.300 -0.349 0.000 1.472 312 I CB -0.688 37.184 38.000 -0.213 0.000 1.094 312 I HN -0.022 nan 8.210 nan 0.000 0.454 313 D N 1.011 121.297 120.400 -0.190 0.000 2.340 313 D HA 0.104 4.746 4.640 0.003 0.000 0.217 313 D C 1.797 177.991 176.300 -0.178 0.000 1.081 313 D CA 0.124 54.038 54.000 -0.143 0.000 0.842 313 D CB 0.348 41.120 40.800 -0.047 0.000 0.934 313 D HN 0.287 nan 8.370 nan 0.000 0.511 314 I N 0.936 121.345 120.570 -0.269 0.000 2.597 314 I HA -0.224 3.948 4.170 0.003 0.000 0.262 314 I C 1.591 177.563 176.117 -0.242 0.000 1.194 314 I CA 1.354 62.499 61.300 -0.259 0.000 1.437 314 I CB 0.034 37.816 38.000 -0.363 0.000 1.096 314 I HN -0.104 nan 8.210 nan 0.000 0.451 315 R N -0.906 119.443 120.500 -0.252 0.000 2.508 315 R HA 0.185 4.527 4.340 0.003 0.000 0.300 315 R C 0.575 176.791 176.300 -0.139 0.000 0.970 315 R CA -0.237 55.730 56.100 -0.221 0.000 1.102 315 R CB 0.456 30.585 30.300 -0.285 0.000 1.246 315 R HN 0.165 nan 8.270 nan 0.000 0.539 316 K N 0.764 121.098 120.400 -0.110 0.000 2.258 316 K HA 0.035 4.357 4.320 0.003 0.000 0.264 316 K C 0.564 177.147 176.600 -0.029 0.000 1.007 316 K CA -0.082 56.170 56.287 -0.057 0.000 0.941 316 K CB 0.804 33.283 32.500 -0.036 0.000 0.966 316 K HN -0.119 nan 8.250 nan 0.000 0.480 317 N N 0.816 119.516 118.700 0.001 0.000 2.143 317 N HA -0.106 4.636 4.740 0.003 0.000 0.190 317 N C 1.380 176.941 175.510 0.084 0.000 1.058 317 N CA 1.278 54.344 53.050 0.026 0.000 0.860 317 N CB -0.219 38.279 38.487 0.017 0.000 1.044 317 N HN 0.513 nan 8.380 nan 0.000 0.445 318 H N -0.632 118.429 119.070 -0.016 0.000 3.546 318 H HA -0.095 4.463 4.556 0.003 0.000 0.302 318 H C 1.353 176.675 175.328 -0.010 0.000 0.982 318 H CA 1.420 57.462 56.048 -0.010 0.000 0.957 318 H CB -0.856 28.904 29.762 -0.003 0.000 1.721 318 H HN 0.451 nan 8.280 nan 0.000 1.052 319 G N 0.772 109.568 108.800 -0.007 0.000 2.622 319 G HA2 -0.371 3.591 3.960 0.003 0.000 0.307 319 G HA3 -0.371 3.591 3.960 0.003 0.000 0.307 319 G C 0.130 174.961 174.900 -0.116 0.000 1.226 319 G CA 0.871 45.935 45.100 -0.059 0.000 0.997 319 G HN 0.623 nan 8.290 nan 0.000 0.551 320 K N -0.053 120.307 120.400 -0.066 0.000 2.316 320 K HA 0.466 4.788 4.320 0.003 0.000 0.234 320 K C 1.387 177.960 176.600 -0.044 0.000 1.054 320 K CA -0.454 55.795 56.287 -0.062 0.000 0.879 320 K CB 1.258 33.734 32.500 -0.041 0.000 1.252 320 K HN 0.467 nan 8.250 nan 0.000 0.471 321 E N 1.013 121.191 120.200 -0.037 0.000 2.011 321 E HA -0.145 4.207 4.350 0.003 0.000 0.191 321 E C 0.554 177.141 176.600 -0.021 0.000 0.979 321 E CA 1.255 57.640 56.400 -0.026 0.000 0.822 321 E CB -0.130 29.556 29.700 -0.022 0.000 0.782 321 E HN 0.639 nan 8.360 nan 0.000 0.459 322 E N 0.780 120.969 120.200 -0.017 0.000 2.424 322 E HA 0.143 4.495 4.350 0.003 0.000 0.237 322 E C 0.408 177.002 176.600 -0.011 0.000 1.381 322 E CA 0.018 56.410 56.400 -0.014 0.000 1.587 322 E CB -0.193 29.501 29.700 -0.010 0.000 1.398 322 E HN 0.060 nan 8.360 nan 0.000 0.439 323 I N 1.035 121.595 120.570 -0.016 0.000 3.597 323 I HA 0.128 4.300 4.170 0.003 0.000 0.323 323 I C -0.091 176.011 176.117 -0.025 0.000 1.535 323 I CA -0.295 60.998 61.300 -0.012 0.000 1.028 323 I CB -0.020 37.978 38.000 -0.004 0.000 1.354 323 I HN 0.204 nan 8.210 nan 0.000 0.544 324 R N 0.384 120.862 120.500 -0.037 0.000 3.589 324 R HA 0.963 5.305 4.340 0.003 0.000 0.210 324 R C -1.032 175.224 176.300 -0.072 0.000 1.086 324 R CA -0.642 55.421 56.100 -0.063 0.000 0.806 324 R CB 0.949 31.204 30.300 -0.075 0.000 1.400 324 R HN -0.105 nan 8.270 nan 0.000 0.412 325 A N 0.373 123.136 122.820 -0.095 0.000 2.540 325 A HA 0.293 4.615 4.320 0.003 0.000 0.315 325 A C -0.742 176.761 177.584 -0.135 0.000 1.037 325 A CA -0.608 51.367 52.037 -0.104 0.000 0.940 325 A CB 1.322 20.253 19.000 -0.115 0.000 1.262 325 A HN 0.659 nan 8.150 nan 0.000 0.377 326 R N 0.539 120.976 120.500 -0.105 0.000 2.391 326 R HA 0.159 4.501 4.340 0.003 0.000 0.249 326 R C -0.253 175.966 176.300 -0.135 0.000 0.957 326 R CA 0.791 56.823 56.100 -0.113 0.000 1.093 326 R CB 0.193 30.457 30.300 -0.060 0.000 1.156 326 R HN 0.706 nan 8.270 nan 0.000 0.526 327 D N -0.659 119.645 120.400 -0.160 0.000 2.480 327 D HA 0.158 4.800 4.640 0.003 0.000 0.276 327 D C -0.737 175.488 176.300 -0.124 0.000 1.294 327 D CA 0.016 53.952 54.000 -0.107 0.000 0.829 327 D CB 0.616 41.431 40.800 0.025 0.000 1.242 327 D HN 0.067 nan 8.370 nan 0.000 0.513 328 L N 0.573 121.645 121.223 -0.253 0.000 2.325 328 L HA 0.541 4.883 4.340 0.003 0.000 0.278 328 L C -0.718 175.891 176.870 -0.436 0.000 1.023 328 L CA -0.959 53.793 54.840 -0.146 0.000 0.811 328 L CB 1.553 43.552 42.059 -0.100 0.000 1.249 328 L HN -0.203 nan 8.230 nan 0.000 0.431 329 F N 3.029 122.944 119.950 -0.059 0.000 2.375 329 F HA 0.400 4.928 4.527 0.003 0.000 0.361 329 F C -2.057 173.489 175.800 -0.423 0.000 1.117 329 F CA -2.150 55.688 58.000 -0.270 0.000 1.037 329 F CB 1.438 40.374 39.000 -0.106 0.000 1.192 329 F HN 0.203 nan 8.300 nan 0.000 0.452 330 P HA 0.398 nan 4.420 nan 0.000 0.285 330 P C -1.239 175.692 177.300 -0.614 0.000 1.259 330 P CA -0.243 62.473 63.100 -0.640 0.000 0.794 330 P CB 1.774 32.825 31.700 -1.082 0.000 0.940 331 A N 4.398 126.996 122.820 -0.370 0.000 2.371 331 A HA 0.639 4.961 4.320 0.003 0.000 0.311 331 A C -0.512 177.003 177.584 -0.115 0.000 1.068 331 A CA -0.867 50.942 52.037 -0.380 0.000 0.744 331 A CB 0.841 19.270 19.000 -0.952 0.000 1.239 331 A HN 0.476 nan 8.150 nan 0.000 0.435 332 L N 1.944 123.156 121.223 -0.020 0.000 2.334 332 L HA 0.343 4.685 4.340 0.003 0.000 0.277 332 L C -0.233 176.760 176.870 0.205 0.000 1.075 332 L CA -0.268 54.608 54.840 0.060 0.000 0.804 332 L CB 1.218 43.240 42.059 -0.061 0.000 1.174 332 L HN 0.814 nan 8.230 nan 0.000 0.438 333 W N 6.190 127.486 121.300 -0.006 0.000 2.351 333 W HA 0.445 5.108 4.660 0.004 0.000 0.320 333 W C -1.155 175.320 176.519 -0.074 0.000 0.947 333 W CA -0.689 56.676 57.345 0.035 0.000 1.565 333 W CB 0.846 30.390 29.460 0.140 0.000 1.409 333 W HN 0.385 nan 8.180 nan 0.000 0.399 334 I N 8.334 128.782 120.570 -0.202 0.000 2.325 334 I HA 0.177 4.349 4.170 0.003 0.000 0.291 334 I C -1.654 174.367 176.117 -0.160 0.000 1.019 334 I CA -1.855 59.354 61.300 -0.152 0.000 1.302 334 I CB 1.258 39.224 38.000 -0.058 0.000 1.401 334 I HN 0.085 nan 8.210 nan 0.000 0.485 335 P HA 0.163 nan 4.420 nan 0.000 0.279 335 P C -0.233 177.033 177.300 -0.057 0.000 1.252 335 P CA -0.310 62.664 63.100 -0.210 0.000 0.811 335 P CB 1.385 32.796 31.700 -0.483 0.000 1.035 336 D N 0.715 121.131 120.400 0.026 0.000 2.123 336 D HA -0.134 4.508 4.640 0.003 0.000 0.196 336 D C 1.862 178.169 176.300 0.012 0.000 0.992 336 D CA 1.041 55.113 54.000 0.120 0.000 0.833 336 D CB -0.454 40.536 40.800 0.316 0.000 0.954 336 D HN 0.311 nan 8.370 nan 0.000 0.455 337 L N -0.016 121.292 121.223 0.141 0.000 2.137 337 L HA -0.238 4.104 4.340 0.003 0.000 0.213 337 L C 2.247 179.133 176.870 0.027 0.000 1.085 337 L CA 1.111 56.063 54.840 0.188 0.000 0.760 337 L CB -0.236 42.065 42.059 0.403 0.000 0.893 337 L HN 0.010 nan 8.230 nan 0.000 0.434 338 F N -0.017 119.727 119.950 -0.342 0.000 2.128 338 F HA -0.241 4.289 4.527 0.005 0.000 0.295 338 F C 2.453 177.878 175.800 -0.626 0.000 1.100 338 F CA 1.413 58.917 58.000 -0.826 0.000 1.260 338 F CB -0.208 38.206 39.000 -0.976 0.000 1.009 338 F HN -0.013 nan 8.300 nan 0.000 0.476 339 M N 0.496 119.601 119.600 -0.824 0.000 2.159 339 M HA -0.199 4.283 4.480 0.003 0.000 0.263 339 M C 2.035 177.884 176.300 -0.751 0.000 1.063 339 M CA 1.584 56.139 55.300 -1.242 0.000 1.110 339 M CB -1.181 29.997 32.600 -2.370 0.000 1.374 339 M HN 0.176 nan 8.290 nan 0.000 0.411 340 K N -0.648 119.482 120.400 -0.451 0.000 2.025 340 K HA -0.092 4.230 4.320 0.003 0.000 0.207 340 K C 2.109 178.634 176.600 -0.125 0.000 1.049 340 K CA 0.771 56.996 56.287 -0.105 0.000 0.933 340 K CB -0.136 32.400 32.500 0.059 0.000 0.714 340 K HN 0.155 nan 8.250 nan 0.000 0.438 341 R N 0.888 121.290 120.500 -0.164 0.000 2.105 341 R HA -0.107 4.235 4.340 0.003 0.000 0.239 341 R C 2.304 178.491 176.300 -0.188 0.000 1.135 341 R CA 0.922 56.971 56.100 -0.086 0.000 0.967 341 R CB -0.997 29.337 30.300 0.056 0.000 0.861 341 R HN 0.086 nan 8.270 nan 0.000 0.442 342 V N 0.904 120.568 119.914 -0.417 0.000 2.244 342 V HA -0.238 3.884 4.120 0.003 0.000 0.244 342 V C 2.442 178.357 176.094 -0.298 0.000 1.042 342 V CA 1.991 64.047 62.300 -0.408 0.000 1.006 342 V CB -0.488 30.923 31.823 -0.687 0.000 0.641 342 V HN 0.369 nan 8.190 nan 0.000 0.446 343 E N 0.296 120.331 120.200 -0.275 0.000 2.065 343 E HA -0.295 4.057 4.350 0.003 0.000 0.201 343 E C 1.978 178.475 176.600 -0.171 0.000 1.016 343 E CA 1.989 58.211 56.400 -0.298 0.000 0.818 343 E CB -0.152 29.469 29.700 -0.132 0.000 0.749 343 E HN 0.713 nan 8.360 nan 0.000 0.453 344 E N 0.296 120.440 120.200 -0.094 0.000 2.516 344 E HA -0.114 4.238 4.350 0.003 0.000 0.199 344 E C 0.338 176.915 176.600 -0.038 0.000 1.069 344 E CA 0.175 56.548 56.400 -0.045 0.000 0.876 344 E CB -0.184 29.513 29.700 -0.004 0.000 0.843 344 E HN 0.232 nan 8.360 nan 0.000 0.530 345 N N 0.685 119.347 118.700 -0.064 0.000 2.716 345 N HA -0.158 4.584 4.740 0.003 0.000 0.250 345 N C -0.150 175.372 175.510 0.019 0.000 1.033 345 N CA 0.822 53.855 53.050 -0.029 0.000 0.727 345 N CB -1.095 37.377 38.487 -0.024 0.000 0.950 345 N HN 0.359 nan 8.380 nan 0.000 0.541 346 G N -1.412 107.410 108.800 0.036 0.000 2.695 346 G HA2 0.567 4.529 3.960 0.003 0.000 0.213 346 G HA3 0.567 4.529 3.960 0.003 0.000 0.213 346 G C -0.113 174.874 174.900 0.145 0.000 1.406 346 G CA 0.276 45.427 45.100 0.086 0.000 1.049 346 G HN 0.507 nan 8.290 nan 0.000 0.573 347 T N -2.708 111.961 114.554 0.192 0.000 2.929 347 T HA 0.532 4.884 4.350 0.003 0.000 0.284 347 T C -0.938 174.022 174.700 0.434 0.000 1.014 347 T CA -0.698 61.557 62.100 0.257 0.000 1.051 347 T CB 2.038 71.020 68.868 0.190 0.000 1.028 347 T HN 0.562 nan 8.240 nan 0.000 0.485 348 W N 1.415 122.852 121.300 0.228 0.000 2.883 348 W HA 0.445 5.106 4.660 0.002 0.000 0.335 348 W C -1.560 175.119 176.519 0.266 0.000 1.083 348 W CA -0.864 56.678 57.345 0.329 0.000 1.233 348 W CB 2.431 32.148 29.460 0.429 0.000 1.412 348 W HN 0.683 nan 8.180 nan 0.000 0.490 349 T N 6.303 120.693 114.554 -0.274 0.000 2.758 349 T HA 0.422 4.774 4.350 0.003 0.000 0.285 349 T C 0.012 174.279 174.700 -0.721 0.000 0.981 349 T CA -0.449 61.350 62.100 -0.502 0.000 0.965 349 T CB 0.926 69.416 68.868 -0.629 0.000 0.927 349 T HN 0.206 nan 8.240 nan 0.000 0.448 350 L N 4.069 125.011 121.223 -0.469 0.000 2.305 350 L HA 0.580 4.922 4.340 0.003 0.000 0.281 350 L C -0.645 175.956 176.870 -0.447 0.000 1.085 350 L CA -0.524 54.172 54.840 -0.239 0.000 0.813 350 L CB 0.402 42.475 42.059 0.023 0.000 1.157 350 L HN 0.556 nan 8.230 nan 0.000 0.436 351 F N 0.276 120.272 119.950 0.076 0.000 2.577 351 F HA 0.370 4.899 4.527 0.003 0.000 0.318 351 F C 0.453 176.232 175.800 -0.036 0.000 1.065 351 F CA -0.711 57.268 58.000 -0.035 0.000 0.929 351 F CB 2.207 41.103 39.000 -0.174 0.000 1.237 351 F HN 0.373 nan 8.300 nan 0.000 0.468 352 S N 3.266 119.034 115.700 0.114 0.000 2.537 352 S HA 0.305 4.777 4.470 0.003 0.000 0.275 352 S C -1.563 173.074 174.600 0.063 0.000 1.272 352 S CA -1.582 56.621 58.200 0.005 0.000 1.050 352 S CB 1.154 64.364 63.200 0.016 0.000 0.961 352 S HN 0.406 nan 8.310 nan 0.000 0.496 353 P HA -0.119 nan 4.420 nan 0.000 0.219 353 P C 1.504 178.811 177.300 0.013 0.000 1.146 353 P CA 1.546 64.725 63.100 0.131 0.000 0.808 353 P CB -0.628 31.243 31.700 0.286 0.000 0.779 354 T N -2.686 111.885 114.554 0.030 0.000 2.788 354 T HA -0.081 4.271 4.350 0.003 0.000 0.268 354 T C 2.029 176.686 174.700 -0.072 0.000 1.044 354 T CA 1.630 63.734 62.100 0.007 0.000 1.139 354 T CB -1.193 67.703 68.868 0.046 0.000 0.867 354 T HN 0.035 nan 8.240 nan 0.000 0.454 355 S N 1.540 117.178 115.700 -0.102 0.000 2.425 355 S HA 0.460 4.932 4.470 0.003 0.000 0.225 355 S C 1.418 175.735 174.600 -0.472 0.000 1.024 355 S CA 0.385 58.471 58.200 -0.190 0.000 0.951 355 S CB -0.065 63.080 63.200 -0.092 0.000 0.796 355 S HN 0.780 nan 8.310 nan 0.000 0.498 356 A N 2.638 125.106 122.820 -0.587 0.000 3.165 356 A HA 0.506 4.829 4.320 0.003 0.000 0.331 356 A C -2.897 174.316 177.584 -0.618 0.000 1.034 356 A CA -1.615 49.707 52.037 -1.192 0.000 0.906 356 A CB 0.093 18.132 19.000 -1.600 0.000 1.054 356 A HN 0.113 nan 8.150 nan 0.000 0.484 357 P HA 0.320 nan 4.420 nan 0.000 0.268 357 P C 1.083 178.418 177.300 0.060 0.000 1.205 357 P CA 1.705 64.766 63.100 -0.064 0.000 0.771 357 P CB 1.119 32.807 31.700 -0.019 0.000 0.858 358 G N 1.396 110.248 108.800 0.086 0.000 2.232 358 G HA2 -0.282 3.680 3.960 0.003 0.000 0.226 358 G HA3 -0.282 3.680 3.960 0.003 0.000 0.226 358 G C 0.802 175.789 174.900 0.146 0.000 0.996 358 G CA 0.084 45.254 45.100 0.116 0.000 0.626 358 G HN 0.423 nan 8.290 nan 0.000 0.509 359 L N 2.398 123.677 121.223 0.094 0.000 2.064 359 L HA -0.119 4.223 4.340 0.003 0.000 0.216 359 L C 3.072 180.205 176.870 0.439 0.000 1.077 359 L CA 3.160 58.102 54.840 0.171 0.000 0.766 359 L CB -1.188 40.681 42.059 -0.317 0.000 0.890 359 L HN 0.895 nan 8.230 nan 0.000 0.435 360 S N -2.677 113.288 115.700 0.441 0.000 2.561 360 S HA -0.069 4.403 4.470 0.003 0.000 0.225 360 S C 1.315 176.085 174.600 0.284 0.000 0.977 360 S CA 0.688 59.111 58.200 0.371 0.000 0.926 360 S CB -0.232 63.165 63.200 0.328 0.000 0.769 360 S HN 0.407 nan 8.310 nan 0.000 0.533 361 D N 0.816 121.378 120.400 0.271 0.000 2.424 361 D HA 0.276 4.918 4.640 0.003 0.000 0.220 361 D C 0.105 176.553 176.300 0.248 0.000 1.150 361 D CA -0.073 54.067 54.000 0.233 0.000 0.831 361 D CB 0.597 41.511 40.800 0.190 0.000 0.981 361 D HN 0.659 nan 8.370 nan 0.000 0.500 362 C N -1.348 118.135 119.300 0.306 0.000 3.318 362 C HA 0.886 5.348 4.460 0.003 0.000 0.322 362 C C -0.937 174.312 174.990 0.431 0.000 1.398 362 C CA -1.320 57.892 59.018 0.324 0.000 1.339 362 C CB 0.496 28.351 27.740 0.192 0.000 1.668 362 C HN 0.233 nan 8.230 nan 0.000 0.462 363 Y N -0.896 119.510 120.300 0.176 0.000 2.744 363 Y HA 0.841 5.393 4.550 0.003 0.000 0.330 363 Y C 0.671 176.658 175.900 0.146 0.000 1.263 363 Y CA -0.112 58.049 58.100 0.103 0.000 1.065 363 Y CB 0.393 38.852 38.460 -0.001 0.000 1.306 363 Y HN 2.214 nan 8.280 nan 0.000 0.459 364 G N 1.197 110.057 108.800 0.100 0.000 2.634 364 G HA2 -0.382 3.580 3.960 0.003 0.000 0.309 364 G HA3 -0.382 3.580 3.960 0.003 0.000 0.309 364 G C 0.257 175.182 174.900 0.041 0.000 1.265 364 G CA 1.081 46.187 45.100 0.010 0.000 0.998 364 G HN 0.821 nan 8.290 nan 0.000 0.551 365 D N 0.301 120.669 120.400 -0.053 0.000 2.117 365 D HA -0.027 4.615 4.640 0.003 0.000 0.197 365 D C 2.169 178.449 176.300 -0.033 0.000 0.987 365 D CA 1.547 55.532 54.000 -0.025 0.000 0.829 365 D CB -0.352 40.417 40.800 -0.052 0.000 0.961 365 D HN 0.658 nan 8.370 nan 0.000 0.460 366 E N -0.341 119.809 120.200 -0.084 0.000 2.077 366 E HA -0.188 4.164 4.350 0.003 0.000 0.193 366 E C 2.040 178.625 176.600 -0.025 0.000 0.989 366 E CA 0.508 56.864 56.400 -0.074 0.000 0.800 366 E CB -0.236 29.403 29.700 -0.102 0.000 0.746 366 E HN 0.254 nan 8.360 nan 0.000 0.452 367 F N 1.904 121.811 119.950 -0.072 0.000 2.120 367 F HA -0.217 4.312 4.527 0.003 0.000 0.300 367 F C 1.926 177.738 175.800 0.020 0.000 1.095 367 F CA 2.008 60.008 58.000 -0.001 0.000 1.249 367 F CB -0.033 39.011 39.000 0.073 0.000 0.995 367 F HN 0.034 nan 8.300 nan 0.000 0.480 368 E N 0.384 120.553 120.200 -0.052 0.000 2.072 368 E HA -0.147 4.205 4.350 0.003 0.000 0.190 368 E C 2.448 178.964 176.600 -0.140 0.000 0.982 368 E CA 0.827 57.168 56.400 -0.099 0.000 0.803 368 E CB -0.451 29.306 29.700 0.096 0.000 0.755 368 E HN 0.532 nan 8.360 nan 0.000 0.453 369 A N 1.548 124.291 122.820 -0.127 0.000 1.883 369 A HA -0.199 4.123 4.320 0.003 0.000 0.217 369 A C 2.208 179.642 177.584 -0.249 0.000 1.186 369 A CA 1.283 53.233 52.037 -0.145 0.000 0.624 369 A CB -0.616 18.312 19.000 -0.121 0.000 0.822 369 A HN 0.223 nan 8.150 nan 0.000 0.444 370 L N -2.096 118.915 121.223 -0.353 0.000 2.093 370 L HA -0.076 4.266 4.340 0.003 0.000 0.208 370 L C 2.309 178.730 176.870 -0.749 0.000 1.085 370 L CA 2.066 56.553 54.840 -0.589 0.000 0.755 370 L CB -0.665 41.061 42.059 -0.554 0.000 0.904 370 L HN 0.514 nan 8.230 nan 0.000 0.435 371 Y N -0.203 119.641 120.300 -0.761 0.000 2.145 371 Y HA -0.269 4.282 4.550 0.002 0.000 0.286 371 Y C 2.423 178.142 175.900 -0.302 0.000 1.145 371 Y CA 2.409 60.123 58.100 -0.644 0.000 1.148 371 Y CB -0.485 37.458 38.460 -0.862 0.000 0.981 371 Y HN 0.167 nan 8.280 nan 0.000 0.507 372 T N 0.810 115.319 114.554 -0.074 0.000 2.674 372 T HA -0.204 4.148 4.350 0.003 0.000 0.265 372 T C 1.957 176.598 174.700 -0.098 0.000 1.039 372 T CA 1.564 63.654 62.100 -0.017 0.000 1.150 372 T CB -0.358 68.522 68.868 0.019 0.000 0.864 372 T HN 0.317 nan 8.240 nan 0.000 0.427 373 R N 0.021 120.414 120.500 -0.177 0.000 2.115 373 R HA -0.178 4.164 4.340 0.003 0.000 0.239 373 R C 2.214 178.454 176.300 -0.100 0.000 1.133 373 R CA 1.987 57.984 56.100 -0.171 0.000 0.935 373 R CB -0.688 29.450 30.300 -0.270 0.000 0.853 373 R HN 0.559 nan 8.270 nan 0.000 0.433 374 Y N 0.009 120.152 120.300 -0.262 0.000 2.256 374 Y HA -0.257 4.295 4.550 0.003 0.000 0.288 374 Y C 2.601 178.457 175.900 -0.073 0.000 1.155 374 Y CA 1.157 59.074 58.100 -0.306 0.000 1.203 374 Y CB -0.044 37.949 38.460 -0.777 0.000 0.980 374 Y HN 0.421 nan 8.280 nan 0.000 0.530 375 E N 0.620 120.865 120.200 0.074 0.000 2.047 375 E HA -0.183 4.169 4.350 0.003 0.000 0.191 375 E C 1.974 178.587 176.600 0.022 0.000 0.987 375 E CA 0.945 57.369 56.400 0.041 0.000 0.799 375 E CB 0.067 29.739 29.700 -0.046 0.000 0.752 375 E HN 0.375 nan 8.360 nan 0.000 0.449 376 K N 0.428 120.834 120.400 0.011 0.000 2.147 376 K HA -0.132 4.190 4.320 0.003 0.000 0.205 376 K C 1.578 178.184 176.600 0.010 0.000 1.049 376 K CA 1.082 57.373 56.287 0.007 0.000 0.936 376 K CB -0.012 32.486 32.500 -0.002 0.000 0.722 376 K HN 0.164 nan 8.250 nan 0.000 0.446 377 E N 0.260 120.474 120.200 0.024 0.000 2.485 377 E HA -0.006 4.346 4.350 0.003 0.000 0.194 377 E C 0.477 177.089 176.600 0.020 0.000 1.098 377 E CA 0.069 56.483 56.400 0.023 0.000 0.878 377 E CB -0.019 29.704 29.700 0.039 0.000 0.939 377 E HN 0.414 nan 8.360 nan 0.000 0.503 378 G N 2.366 111.178 108.800 0.020 0.000 2.390 378 G HA2 -0.356 3.606 3.960 0.003 0.000 0.299 378 G HA3 -0.356 3.606 3.960 0.003 0.000 0.299 378 G C 0.649 175.554 174.900 0.009 0.000 1.002 378 G CA 0.332 45.433 45.100 0.001 0.000 0.979 378 G HN 0.322 nan 8.290 nan 0.000 0.513 379 R N -0.334 120.211 120.500 0.075 0.000 2.310 379 R HA 0.271 4.613 4.340 0.003 0.000 0.202 379 R C 1.442 177.807 176.300 0.108 0.000 0.933 379 R CA 0.708 56.862 56.100 0.090 0.000 1.054 379 R CB 0.446 30.760 30.300 0.023 0.000 0.985 379 R HN 0.513 nan 8.270 nan 0.000 0.489 380 G N 0.557 109.293 108.800 -0.106 0.000 3.021 380 G HA2 0.316 4.278 3.960 0.003 0.000 0.290 380 G HA3 0.316 4.278 3.960 0.003 0.000 0.290 380 G C -1.526 173.205 174.900 -0.281 0.000 1.291 380 G CA -0.562 44.305 45.100 -0.388 0.000 0.834 380 G HN -0.041 nan 8.290 nan 0.000 0.564 381 K N 0.525 120.744 120.400 -0.301 0.000 2.394 381 K HA 0.531 4.853 4.320 0.003 0.000 0.260 381 K C -0.795 175.722 176.600 -0.139 0.000 0.967 381 K CA -0.326 55.870 56.287 -0.152 0.000 0.855 381 K CB 1.199 33.655 32.500 -0.074 0.000 1.101 381 K HN 0.369 nan 8.250 nan 0.000 0.433 382 T N 4.730 119.233 114.554 -0.084 0.000 2.869 382 T HA 0.323 4.675 4.350 0.003 0.000 0.295 382 T C -0.386 174.353 174.700 0.066 0.000 0.987 382 T CA -0.336 61.751 62.100 -0.021 0.000 1.109 382 T CB 0.601 69.465 68.868 -0.007 0.000 0.932 382 T HN 0.460 nan 8.240 nan 0.000 0.518 383 I N 1.496 122.159 120.570 0.155 0.000 3.322 383 I HA 0.431 4.603 4.170 0.003 0.000 0.313 383 I C -0.773 175.500 176.117 0.260 0.000 1.129 383 I CA -1.711 59.718 61.300 0.215 0.000 0.963 383 I CB 2.031 40.213 38.000 0.304 0.000 1.273 383 I HN 0.408 nan 8.210 nan 0.000 0.473 384 K N 2.180 122.731 120.400 0.252 0.000 2.258 384 K HA 0.422 4.744 4.320 0.003 0.000 0.284 384 K C 0.643 177.435 176.600 0.319 0.000 1.051 384 K CA 0.128 56.557 56.287 0.238 0.000 0.923 384 K CB 1.268 33.870 32.500 0.171 0.000 1.046 384 K HN 0.662 nan 8.250 nan 0.000 0.474 385 A N 3.491 126.492 122.820 0.302 0.000 2.032 385 A HA -0.225 4.097 4.320 0.003 0.000 0.221 385 A C 1.875 179.601 177.584 0.237 0.000 1.165 385 A CA 1.555 53.762 52.037 0.282 0.000 0.645 385 A CB -0.181 18.864 19.000 0.075 0.000 0.807 385 A HN 0.822 nan 8.150 nan 0.000 0.453 386 Q N -1.126 118.801 119.800 0.212 0.000 2.331 386 Q HA -0.041 4.301 4.340 0.003 0.000 0.203 386 Q C 2.061 178.274 176.000 0.356 0.000 0.944 386 Q CA 0.823 56.785 55.803 0.265 0.000 0.892 386 Q CB -0.001 28.839 28.738 0.170 0.000 0.983 386 Q HN 0.712 nan 8.270 nan 0.000 0.482 387 K N 1.046 121.645 120.400 0.330 0.000 1.978 387 K HA -0.191 4.131 4.320 0.003 0.000 0.214 387 K C 2.008 178.923 176.600 0.525 0.000 1.049 387 K CA 1.077 57.593 56.287 0.381 0.000 0.939 387 K CB -0.272 32.435 32.500 0.345 0.000 0.721 387 K HN 0.217 nan 8.250 nan 0.000 0.441 388 L N 0.677 122.230 121.223 0.549 0.000 1.978 388 L HA -0.280 4.062 4.340 0.003 0.000 0.218 388 L C 2.462 179.498 176.870 0.277 0.000 1.075 388 L CA 1.977 56.966 54.840 0.248 0.000 0.767 388 L CB -0.590 41.596 42.059 0.210 0.000 0.890 388 L HN 0.618 nan 8.230 nan 0.000 0.434 389 W N -0.330 121.124 121.300 0.256 0.000 2.318 389 W HA -0.345 4.318 4.660 0.005 0.000 0.313 389 W C 2.463 179.094 176.519 0.186 0.000 1.221 389 W CA 1.998 59.457 57.345 0.190 0.000 1.266 389 W CB -0.745 28.754 29.460 0.064 0.000 1.150 389 W HN 0.277 nan 8.180 nan 0.000 0.496 390 Y N 1.762 122.170 120.300 0.180 0.000 2.224 390 Y HA -0.271 4.281 4.550 0.004 0.000 0.289 390 Y C 2.899 178.794 175.900 -0.009 0.000 1.146 390 Y CA 2.872 61.020 58.100 0.079 0.000 1.182 390 Y CB -0.648 37.913 38.460 0.169 0.000 0.983 390 Y HN -0.188 nan 8.280 nan 0.000 0.524 391 S N 0.388 116.217 115.700 0.215 0.000 2.356 391 S HA -0.199 4.273 4.470 0.003 0.000 0.223 391 S C 1.947 176.478 174.600 -0.115 0.000 1.032 391 S CA 1.469 59.741 58.200 0.120 0.000 1.005 391 S CB -0.447 62.915 63.200 0.269 0.000 0.867 391 S HN 0.389 nan 8.310 nan 0.000 0.449 392 I N 2.081 122.504 120.570 -0.246 0.000 2.087 392 I HA -0.215 3.957 4.170 0.003 0.000 0.240 392 I C 2.295 178.154 176.117 -0.429 0.000 1.054 392 I CA 1.519 62.585 61.300 -0.390 0.000 1.311 392 I CB -1.566 36.085 38.000 -0.581 0.000 1.024 392 I HN 0.286 nan 8.210 nan 0.000 0.402 393 L N 0.369 121.243 121.223 -0.582 0.000 2.081 393 L HA -0.236 4.106 4.340 0.003 0.000 0.212 393 L C 2.645 179.335 176.870 -0.299 0.000 1.080 393 L CA 1.534 56.106 54.840 -0.446 0.000 0.754 393 L CB -0.673 41.095 42.059 -0.486 0.000 0.893 393 L HN 0.371 nan 8.230 nan 0.000 0.433 394 E N 0.288 120.310 120.200 -0.297 0.000 2.028 394 E HA -0.208 4.144 4.350 0.003 0.000 0.191 394 E C 2.353 178.879 176.600 -0.123 0.000 0.988 394 E CA 1.155 57.442 56.400 -0.188 0.000 0.799 394 E CB -0.224 29.412 29.700 -0.106 0.000 0.755 394 E HN 0.500 nan 8.360 nan 0.000 0.447 395 A N 1.789 124.531 122.820 -0.130 0.000 1.892 395 A HA -0.314 4.008 4.320 0.003 0.000 0.218 395 A C 2.150 179.660 177.584 -0.123 0.000 1.188 395 A CA 1.915 53.875 52.037 -0.128 0.000 0.631 395 A CB -0.679 18.220 19.000 -0.168 0.000 0.822 395 A HN 0.224 nan 8.150 nan 0.000 0.447 396 Q N -1.225 118.493 119.800 -0.136 0.000 2.050 396 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 396 Q C 2.270 178.244 176.000 -0.043 0.000 0.980 396 Q CA 1.913 57.664 55.803 -0.086 0.000 0.840 396 Q CB -0.550 28.149 28.738 -0.065 0.000 0.898 396 Q HN 0.668 nan 8.270 nan 0.000 0.424 397 T N 1.212 115.733 114.554 -0.055 0.000 2.665 397 T HA -0.199 4.153 4.350 0.003 0.000 0.268 397 T C 1.538 176.229 174.700 -0.015 0.000 1.035 397 T CA 1.731 63.813 62.100 -0.029 0.000 1.151 397 T CB -0.171 68.666 68.868 -0.051 0.000 0.862 397 T HN 0.342 nan 8.240 nan 0.000 0.438 398 E N 0.058 120.239 120.200 -0.030 0.000 2.112 398 E HA -0.041 4.311 4.350 0.003 0.000 0.190 398 E C 2.359 178.953 176.600 -0.009 0.000 0.979 398 E CA 1.423 57.812 56.400 -0.018 0.000 0.814 398 E CB 0.108 29.793 29.700 -0.025 0.000 0.762 398 E HN 0.608 nan 8.360 nan 0.000 0.460 399 T N -4.366 110.175 114.554 -0.023 0.000 3.004 399 T HA 0.310 4.662 4.350 0.003 0.000 0.266 399 T C 1.465 176.187 174.700 0.036 0.000 0.986 399 T CA 0.401 62.493 62.100 -0.014 0.000 0.902 399 T CB 1.019 69.839 68.868 -0.080 0.000 1.118 399 T HN 0.228 nan 8.240 nan 0.000 0.522 400 G N 1.491 110.312 108.800 0.034 0.000 2.184 400 G HA2 -0.202 3.760 3.960 0.003 0.000 0.264 400 G HA3 -0.202 3.760 3.960 0.003 0.000 0.264 400 G C 0.273 175.167 174.900 -0.010 0.000 0.975 400 G CA 0.905 46.058 45.100 0.088 0.000 0.642 400 G HN 1.488 nan 8.290 nan 0.000 0.536 401 T N -2.544 111.933 114.554 -0.129 0.000 2.841 401 T HA 0.795 5.147 4.350 0.003 0.000 0.296 401 T C -3.280 171.249 174.700 -0.285 0.000 1.166 401 T CA -1.269 60.646 62.100 -0.308 0.000 1.007 401 T CB 3.618 72.166 68.868 -0.534 0.000 1.253 401 T HN 0.094 nan 8.240 nan 0.000 0.511 402 P HA 0.338 nan 4.420 nan 0.000 0.276 402 P C -0.323 176.816 177.300 -0.269 0.000 1.244 402 P CA -0.662 62.169 63.100 -0.448 0.000 0.801 402 P CB 0.401 31.872 31.700 -0.380 0.000 1.006 403 F N -0.284 119.559 119.950 -0.179 0.000 2.535 403 F HA 0.205 4.734 4.527 0.003 0.000 0.332 403 F C 0.945 176.680 175.800 -0.108 0.000 1.208 403 F CA -0.473 57.460 58.000 -0.112 0.000 1.330 403 F CB 0.246 39.215 39.000 -0.051 0.000 1.167 403 F HN -0.041 nan 8.300 nan 0.000 0.597 404 V N 2.418 122.413 119.914 0.136 0.000 2.525 404 V HA 0.458 4.580 4.120 0.003 0.000 0.299 404 V C -0.680 175.310 176.094 -0.173 0.000 1.034 404 V CA -0.640 61.608 62.300 -0.088 0.000 0.863 404 V CB 1.697 33.423 31.823 -0.162 0.000 0.999 404 V HN 0.509 nan 8.190 nan 0.000 0.423 405 V N 4.670 124.464 119.914 -0.199 0.000 2.709 405 V HA 0.468 4.590 4.120 0.003 0.000 0.308 405 V C -1.281 174.563 176.094 -0.417 0.000 1.062 405 V CA -0.935 61.271 62.300 -0.157 0.000 0.901 405 V CB 2.139 34.143 31.823 0.302 0.000 1.003 405 V HN 0.753 nan 8.190 nan 0.000 0.425 406 Y N 3.208 123.419 120.300 -0.148 0.000 2.535 406 Y HA 0.253 4.805 4.550 0.004 0.000 0.349 406 Y C 1.492 177.057 175.900 -0.558 0.000 0.992 406 Y CA -0.252 57.692 58.100 -0.261 0.000 1.248 406 Y CB 1.151 39.584 38.460 -0.046 0.000 1.124 406 Y HN 0.759 nan 8.280 nan 0.000 0.520 407 K N 1.779 121.715 120.400 -0.773 0.000 2.059 407 K HA -0.264 4.058 4.320 0.003 0.000 0.212 407 K C 0.724 176.985 176.600 -0.565 0.000 1.050 407 K CA 2.461 58.020 56.287 -1.214 0.000 0.927 407 K CB 0.091 31.870 32.500 -1.201 0.000 0.714 407 K HN 0.665 nan 8.250 nan 0.000 0.447 408 D N 0.229 120.464 120.400 -0.275 0.000 2.123 408 D HA -0.089 4.553 4.640 0.003 0.000 0.200 408 D C 1.978 178.195 176.300 -0.138 0.000 0.976 408 D CA 1.297 55.240 54.000 -0.095 0.000 0.831 408 D CB -0.275 40.547 40.800 0.036 0.000 0.974 408 D HN 0.421 nan 8.370 nan 0.000 0.469 409 A N 0.867 123.599 122.820 -0.146 0.000 1.908 409 A HA -0.214 4.108 4.320 0.003 0.000 0.218 409 A C 2.579 180.044 177.584 -0.199 0.000 1.181 409 A CA 1.402 53.313 52.037 -0.209 0.000 0.627 409 A CB -1.055 17.840 19.000 -0.175 0.000 0.818 409 A HN 0.328 nan 8.150 nan 0.000 0.445 410 C N -0.559 118.628 119.300 -0.187 0.000 2.432 410 C HA -0.087 4.375 4.460 0.003 0.000 0.277 410 C C 2.752 177.643 174.990 -0.165 0.000 1.249 410 C CA 1.198 60.135 59.018 -0.134 0.000 1.725 410 C CB -1.404 26.259 27.740 -0.128 0.000 2.028 410 C HN 0.647 nan 8.230 nan 0.000 0.477 411 N N 0.118 118.630 118.700 -0.313 0.000 2.207 411 N HA -0.024 4.718 4.740 0.003 0.000 0.182 411 N C 1.980 177.227 175.510 -0.437 0.000 1.020 411 N CA 0.848 53.582 53.050 -0.526 0.000 0.858 411 N CB -0.321 37.471 38.487 -1.158 0.000 0.991 411 N HN 0.545 nan 8.380 nan 0.000 0.427 412 R N 1.063 121.409 120.500 -0.257 0.000 2.081 412 R HA -0.033 4.309 4.340 0.003 0.000 0.235 412 R C 0.652 176.894 176.300 -0.096 0.000 1.131 412 R CA 1.192 57.274 56.100 -0.030 0.000 0.960 412 R CB 0.010 30.304 30.300 -0.010 0.000 0.856 412 R HN 0.070 nan 8.270 nan 0.000 0.436 413 K N 0.133 120.440 120.400 -0.155 0.000 2.814 413 K HA 0.147 4.469 4.320 0.003 0.000 0.213 413 K C -0.573 175.995 176.600 -0.053 0.000 1.113 413 K CA -0.179 56.026 56.287 -0.136 0.000 1.145 413 K CB 1.326 33.662 32.500 -0.274 0.000 0.948 413 K HN -0.113 nan 8.250 nan 0.000 0.464 414 S N 0.061 115.728 115.700 -0.055 0.000 2.482 414 S HA 0.191 4.663 4.470 0.003 0.000 0.303 414 S C 0.423 175.015 174.600 -0.013 0.000 1.091 414 S CA -0.757 57.429 58.200 -0.025 0.000 1.057 414 S CB 1.047 64.227 63.200 -0.034 0.000 1.031 414 S HN 0.283 nan 8.310 nan 0.000 0.485 415 N N 3.021 121.729 118.700 0.014 0.000 2.550 415 N HA 0.018 4.760 4.740 0.003 0.000 0.186 415 N C 1.225 176.750 175.510 0.025 0.000 1.110 415 N CA 0.999 54.070 53.050 0.035 0.000 0.912 415 N CB 0.074 38.612 38.487 0.085 0.000 0.968 415 N HN 0.675 nan 8.380 nan 0.000 0.448 416 Q N -0.416 119.379 119.800 -0.008 0.000 2.360 416 Q HA -0.002 4.340 4.340 0.003 0.000 0.202 416 Q C 1.368 177.319 176.000 -0.082 0.000 0.915 416 Q CA 0.011 55.782 55.803 -0.052 0.000 0.943 416 Q CB 0.225 28.922 28.738 -0.069 0.000 1.064 416 Q HN 0.530 nan 8.270 nan 0.000 0.511 417 K N 1.162 121.532 120.400 -0.051 0.000 2.286 417 K HA -0.210 4.112 4.320 0.003 0.000 0.203 417 K C 1.313 177.883 176.600 -0.050 0.000 1.045 417 K CA 1.779 58.040 56.287 -0.044 0.000 0.935 417 K CB -0.207 32.286 32.500 -0.012 0.000 0.737 417 K HN 0.163 nan 8.250 nan 0.000 0.460 418 N N 1.966 120.625 118.700 -0.070 0.000 2.309 418 N HA -0.161 4.581 4.740 0.003 0.000 0.182 418 N C 1.773 177.199 175.510 -0.141 0.000 1.018 418 N CA 1.210 54.212 53.050 -0.080 0.000 0.876 418 N CB -0.554 37.889 38.487 -0.072 0.000 0.972 418 N HN 0.338 nan 8.380 nan 0.000 0.434 419 L N -0.722 120.346 121.223 -0.258 0.000 2.083 419 L HA 0.109 4.451 4.340 0.003 0.000 0.209 419 L C 1.463 177.967 176.870 -0.610 0.000 1.083 419 L CA 1.040 55.567 54.840 -0.522 0.000 0.752 419 L CB -0.834 40.694 42.059 -0.885 0.000 0.899 419 L HN 0.506 nan 8.230 nan 0.000 0.433 420 G N -1.396 107.195 108.800 -0.349 0.000 2.357 420 G HA2 0.068 4.030 3.960 0.003 0.000 0.289 420 G HA3 0.068 4.030 3.960 0.003 0.000 0.289 420 G C -1.404 173.599 174.900 0.172 0.000 1.302 420 G CA -0.748 44.321 45.100 -0.052 0.000 0.936 420 G HN -0.248 nan 8.290 nan 0.000 0.513 421 V N 0.980 121.083 119.914 0.315 0.000 2.498 421 V HA 0.433 4.555 4.120 0.003 0.000 0.279 421 V C 0.921 177.167 176.094 0.254 0.000 1.048 421 V CA -0.362 62.086 62.300 0.247 0.000 0.967 421 V CB 1.181 33.155 31.823 0.252 0.000 0.988 421 V HN 0.571 nan 8.190 nan 0.000 0.473 422 I N 5.049 125.730 120.570 0.185 0.000 2.416 422 I HA 0.232 4.404 4.170 0.003 0.000 0.288 422 I C 1.044 177.193 176.117 0.052 0.000 1.051 422 I CA 0.015 61.382 61.300 0.113 0.000 1.375 422 I CB 0.836 38.928 38.000 0.154 0.000 1.407 422 I HN 0.677 nan 8.210 nan 0.000 0.516 423 K N 4.108 124.277 120.400 -0.384 0.000 2.358 423 K HA 0.170 4.492 4.320 0.003 0.000 0.200 423 K C -0.129 175.578 176.600 -1.490 0.000 1.030 423 K CA 0.028 55.872 56.287 -0.738 0.000 1.097 423 K CB 0.408 32.299 32.500 -1.015 0.000 0.862 423 K HN 0.787 nan 8.250 nan 0.000 0.534 424 S N -1.775 112.910 115.700 -1.692 0.000 2.633 424 S HA 0.237 4.709 4.470 0.003 0.000 0.271 424 S C -0.806 172.991 174.600 -1.339 0.000 1.112 424 S CA -0.974 56.091 58.200 -1.893 0.000 0.828 424 S CB 1.519 64.069 63.200 -1.083 0.000 1.086 424 S HN -0.039 nan 8.310 nan 0.000 0.461 425 S N 0.655 115.544 115.700 -1.352 0.000 2.623 425 S HA 0.653 5.125 4.470 0.003 0.000 0.287 425 S C -0.050 174.197 174.600 -0.588 0.000 1.123 425 S CA -0.396 57.468 58.200 -0.559 0.000 1.016 425 S CB 0.281 63.483 63.200 0.003 0.000 1.233 425 S HN 1.020 nan 8.310 nan 0.000 0.512 426 N N 0.374 118.987 118.700 -0.145 0.000 2.604 426 N HA 0.139 4.881 4.740 0.003 0.000 0.297 426 N C 1.008 176.628 175.510 0.184 0.000 1.266 426 N CA -0.585 52.454 53.050 -0.018 0.000 0.961 426 N CB -0.133 38.326 38.487 -0.046 0.000 1.166 426 N HN 0.511 nan 8.380 nan 0.000 0.601 427 L N 0.079 121.391 121.223 0.148 0.000 2.081 427 L HA -0.076 4.266 4.340 0.003 0.000 0.212 427 L C 1.544 178.456 176.870 0.070 0.000 1.080 427 L CA 1.707 56.661 54.840 0.189 0.000 0.754 427 L CB -0.673 41.463 42.059 0.129 0.000 0.893 427 L HN 0.692 nan 8.230 nan 0.000 0.433 428 C N -2.007 117.221 119.300 -0.120 0.000 2.906 428 C HA 0.269 4.731 4.460 0.003 0.000 0.274 428 C C 1.607 176.089 174.990 -0.846 0.000 1.257 428 C CA 0.053 58.760 59.018 -0.518 0.000 1.695 428 C CB -1.742 25.828 27.740 -0.284 0.000 1.958 428 C HN 0.814 nan 8.230 nan 0.000 0.619 429 C N 1.857 120.933 119.300 -0.374 0.000 4.617 429 C HA -0.130 4.332 4.460 0.003 0.000 0.260 429 C C 2.024 176.930 174.990 -0.141 0.000 1.288 429 C CA 1.460 60.343 59.018 -0.224 0.000 1.668 429 C CB -2.325 25.183 27.740 -0.387 0.000 1.518 429 C HN 0.813 nan 8.230 nan 0.000 0.708 430 E N 0.300 120.427 120.200 -0.121 0.000 2.307 430 E HA 0.109 4.461 4.350 0.003 0.000 0.195 430 E C 0.533 177.134 176.600 0.002 0.000 0.975 430 E CA 0.571 56.956 56.400 -0.025 0.000 0.878 430 E CB 0.080 29.789 29.700 0.015 0.000 0.845 430 E HN 0.636 nan 8.360 nan 0.000 0.488 431 I N 3.082 123.640 120.570 -0.020 0.000 2.371 431 I HA 0.163 4.335 4.170 0.003 0.000 0.290 431 I C 0.069 176.180 176.117 -0.011 0.000 1.028 431 I CA -0.711 60.577 61.300 -0.019 0.000 1.345 431 I CB 1.364 39.336 38.000 -0.048 0.000 1.407 431 I HN -0.066 nan 8.210 nan 0.000 0.501 432 V N 6.965 126.888 119.914 0.015 0.000 2.327 432 V HA 0.520 4.642 4.120 0.003 0.000 0.272 432 V C -0.465 175.642 176.094 0.023 0.000 1.019 432 V CA -0.128 62.194 62.300 0.036 0.000 0.814 432 V CB 0.994 32.887 31.823 0.116 0.000 1.040 432 V HN 0.861 nan 8.190 nan 0.000 0.440 433 E N 4.106 124.302 120.200 -0.007 0.000 2.369 433 E HA 0.380 4.732 4.350 0.003 0.000 0.270 433 E C -1.770 174.845 176.600 0.025 0.000 0.909 433 E CA -0.950 55.461 56.400 0.017 0.000 0.775 433 E CB 2.826 32.533 29.700 0.013 0.000 1.270 433 E HN 0.733 nan 8.360 nan 0.000 0.445 434 Y N 1.863 122.124 120.300 -0.065 0.000 2.359 434 Y HA 0.231 4.783 4.550 0.003 0.000 0.330 434 Y C -0.315 175.584 175.900 -0.002 0.000 1.143 434 Y CA 0.174 58.239 58.100 -0.059 0.000 1.318 434 Y CB 0.657 39.047 38.460 -0.116 0.000 1.234 434 Y HN 0.499 nan 8.280 nan 0.000 0.522 435 S N 3.912 119.211 115.700 -0.670 0.000 2.627 435 S HA 0.995 5.467 4.470 0.003 0.000 0.283 435 S C -1.122 173.124 174.600 -0.589 0.000 1.127 435 S CA -0.412 57.538 58.200 -0.417 0.000 0.863 435 S CB 1.799 64.921 63.200 -0.130 0.000 1.121 435 S HN 1.299 nan 8.310 nan 0.000 0.479 436 A N 0.574 123.262 122.820 -0.219 0.000 2.601 436 A HA 0.815 5.137 4.320 0.003 0.000 0.291 436 A C -2.787 174.797 177.584 -0.001 0.000 1.075 436 A CA -1.389 50.597 52.037 -0.086 0.000 0.671 436 A CB 0.073 19.090 19.000 0.027 0.000 1.277 436 A HN 0.507 nan 8.150 nan 0.000 0.417 437 P HA -0.199 nan 4.420 nan 0.000 0.218 437 P C 0.497 177.817 177.300 0.034 0.000 1.152 437 P CA 2.215 65.333 63.100 0.030 0.000 0.857 437 P CB 0.101 31.831 31.700 0.050 0.000 0.787 438 D N -2.249 118.183 120.400 0.054 0.000 2.398 438 D HA 0.029 4.671 4.640 0.003 0.000 0.210 438 D C 0.075 176.409 176.300 0.056 0.000 1.094 438 D CA 0.146 54.177 54.000 0.051 0.000 0.839 438 D CB -0.129 40.705 40.800 0.056 0.000 0.963 438 D HN 0.173 nan 8.370 nan 0.000 0.506 439 E N -0.068 120.172 120.200 0.068 0.000 2.218 439 E HA 0.358 4.710 4.350 0.003 0.000 0.263 439 E C -1.086 175.547 176.600 0.054 0.000 0.879 439 E CA -0.515 55.938 56.400 0.089 0.000 0.762 439 E CB 1.949 31.767 29.700 0.197 0.000 1.166 439 E HN -0.156 nan 8.360 nan 0.000 0.415 440 T N 2.017 116.611 114.554 0.067 0.000 2.788 440 T HA 0.424 4.776 4.350 0.003 0.000 0.296 440 T C -0.124 174.651 174.700 0.126 0.000 1.009 440 T CA -0.449 61.699 62.100 0.080 0.000 0.949 440 T CB 0.956 69.881 68.868 0.096 0.000 0.946 440 T HN 0.528 nan 8.240 nan 0.000 0.453 441 A N 3.630 126.500 122.820 0.083 0.000 2.386 441 A HA 0.640 4.962 4.320 0.003 0.000 0.248 441 A C -0.001 177.615 177.584 0.053 0.000 1.082 441 A CA -0.343 51.740 52.037 0.077 0.000 0.789 441 A CB 0.347 19.367 19.000 0.035 0.000 1.025 441 A HN 0.659 nan 8.150 nan 0.000 0.490 442 V N 0.561 120.482 119.914 0.011 0.000 2.680 442 V HA 0.334 4.456 4.120 0.003 0.000 0.309 442 V C -0.303 175.706 176.094 -0.143 0.000 1.052 442 V CA -0.691 61.527 62.300 -0.136 0.000 0.908 442 V CB 1.591 33.403 31.823 -0.018 0.000 1.001 442 V HN 1.019 nan 8.190 nan 0.000 0.431 443 c N 3.703 122.158 118.600 -0.242 0.000 2.285 443 c HA 0.491 5.063 4.570 0.003 0.000 0.335 443 c C 0.161 174.177 174.090 -0.125 0.000 1.267 443 c CA -1.093 55.148 56.329 -0.148 0.000 1.762 443 c CB -0.815 41.609 42.510 -0.143 0.000 2.365 443 c HN 0.804 nan 8.230 nan 0.000 0.527 444 N N 3.927 122.592 118.700 -0.058 0.000 2.558 444 N HA 0.440 5.182 4.740 0.003 0.000 0.242 444 N C -1.054 174.450 175.510 -0.010 0.000 0.979 444 N CA -0.354 52.682 53.050 -0.023 0.000 0.931 444 N CB 1.381 39.870 38.487 0.003 0.000 1.122 444 N HN 0.427 nan 8.380 nan 0.000 0.508 445 L N 1.360 122.582 121.223 -0.002 0.000 2.346 445 L HA 0.868 5.210 4.340 0.003 0.000 0.274 445 L C 0.176 177.032 176.870 -0.024 0.000 1.007 445 L CA -0.948 53.888 54.840 -0.007 0.000 0.818 445 L CB 1.291 43.352 42.059 0.002 0.000 1.284 445 L HN 0.497 nan 8.230 nan 0.000 0.424 446 A N 1.682 124.453 122.820 -0.082 0.000 2.610 446 A HA 0.852 5.174 4.320 0.003 0.000 0.291 446 A C -0.864 176.675 177.584 -0.074 0.000 1.086 446 A CA -0.312 51.622 52.037 -0.172 0.000 0.677 446 A CB 1.967 20.634 19.000 -0.555 0.000 1.278 446 A HN 0.730 nan 8.150 nan 0.000 0.414 447 S N -0.279 115.416 115.700 -0.009 0.000 2.549 447 S HA 0.771 5.243 4.470 0.003 0.000 0.280 447 S C -0.970 173.701 174.600 0.118 0.000 1.109 447 S CA -0.652 57.578 58.200 0.051 0.000 0.905 447 S CB 1.402 64.645 63.200 0.073 0.000 1.081 447 S HN 1.246 nan 8.310 nan 0.000 0.477 448 V N 1.745 121.724 119.914 0.108 0.000 2.472 448 V HA 0.717 4.839 4.120 0.003 0.000 0.290 448 V C 0.616 176.814 176.094 0.173 0.000 1.037 448 V CA -0.573 61.842 62.300 0.193 0.000 0.908 448 V CB 1.424 33.328 31.823 0.135 0.000 0.985 448 V HN 1.187 nan 8.190 nan 0.000 0.454 449 A N 5.031 127.972 122.820 0.202 0.000 2.671 449 A HA 0.418 4.740 4.320 0.003 0.000 0.306 449 A C 1.162 178.745 177.584 -0.001 0.000 1.473 449 A CA -0.260 51.796 52.037 0.030 0.000 1.155 449 A CB -0.410 18.618 19.000 0.046 0.000 1.123 449 A HN 0.924 nan 8.150 nan 0.000 0.545 450 L N 2.143 123.365 121.223 -0.001 0.000 2.051 450 L HA -0.166 4.176 4.340 0.003 0.000 0.214 450 L C -0.501 176.447 176.870 0.128 0.000 1.076 450 L CA 1.596 56.529 54.840 0.154 0.000 0.758 450 L CB -1.287 40.765 42.059 -0.012 0.000 0.890 450 L HN 0.420 nan 8.230 nan 0.000 0.433 451 P HA -0.130 nan 4.420 nan 0.000 0.222 451 P C 1.093 178.244 177.300 -0.248 0.000 1.147 451 P CA 1.337 64.313 63.100 -0.207 0.000 0.790 451 P CB -0.032 31.438 31.700 -0.385 0.000 0.780 452 A N -1.988 120.560 122.820 -0.453 0.000 2.255 452 A HA 0.004 4.326 4.320 0.003 0.000 0.206 452 A C 0.997 178.057 177.584 -0.873 0.000 1.193 452 A CA 0.688 52.290 52.037 -0.726 0.000 0.794 452 A CB -1.515 16.880 19.000 -1.009 0.000 0.794 452 A HN 0.176 nan 8.150 nan 0.000 0.481 453 F N -1.154 118.604 119.950 -0.321 0.000 2.682 453 F HA 0.383 4.912 4.527 0.003 0.000 0.308 453 F C 0.475 175.870 175.800 -0.674 0.000 1.093 453 F CA -0.640 57.040 58.000 -0.532 0.000 1.244 453 F CB 0.098 38.594 39.000 -0.839 0.000 1.052 453 F HN -0.034 nan 8.300 nan 0.000 0.573 454 I N 1.615 121.991 120.570 -0.324 0.000 2.648 454 I HA 0.019 4.191 4.170 0.003 0.000 0.284 454 I C -0.047 176.007 176.117 -0.105 0.000 1.153 454 I CA 0.839 62.048 61.300 -0.150 0.000 1.426 454 I CB 0.463 38.442 38.000 -0.035 0.000 1.381 454 I HN 0.139 nan 8.210 nan 0.000 0.571 455 E N 3.426 123.591 120.200 -0.058 0.000 2.275 455 E HA 0.208 4.560 4.350 0.003 0.000 0.270 455 E C -0.004 176.593 176.600 -0.004 0.000 0.882 455 E CA -0.448 55.934 56.400 -0.031 0.000 0.758 455 E CB 2.013 31.696 29.700 -0.028 0.000 1.195 455 E HN 0.523 nan 8.360 nan 0.000 0.419 456 T N 0.760 115.313 114.554 -0.002 0.000 2.915 456 T HA -0.065 4.287 4.350 0.003 0.000 0.269 456 T C 0.695 175.400 174.700 0.009 0.000 1.071 456 T CA 0.535 62.639 62.100 0.007 0.000 1.132 456 T CB 0.036 68.906 68.868 0.005 0.000 0.878 456 T HN 0.390 nan 8.240 nan 0.000 0.479 457 S N 1.626 117.330 115.700 0.006 0.000 3.255 457 S HA -0.070 4.402 4.470 0.003 0.000 0.393 457 S C 0.257 174.864 174.600 0.012 0.000 1.170 457 S CA 0.689 58.894 58.200 0.008 0.000 0.926 457 S CB -0.195 63.011 63.200 0.009 0.000 0.627 457 S HN 0.658 nan 8.310 nan 0.000 0.465 458 E N 0.172 120.378 120.200 0.009 0.000 8.643 458 E HA -0.144 4.208 4.350 0.003 0.000 0.478 458 E C -1.306 175.299 176.600 0.008 0.000 1.175 458 E CA 0.126 56.531 56.400 0.009 0.000 2.097 458 E CB -0.108 29.599 29.700 0.011 0.000 1.001 458 E HN 0.677 nan 8.360 nan 0.000 0.262 459 D N 1.935 122.339 120.400 0.007 0.000 2.380 459 D HA 0.323 4.965 4.640 0.003 0.000 0.270 459 D C 0.608 176.912 176.300 0.007 0.000 1.363 459 D CA 2.068 56.072 54.000 0.006 0.000 1.057 459 D CB 0.064 40.867 40.800 0.004 0.000 1.096 459 D HN 0.677 nan 8.370 nan 0.000 0.524 460 G N 1.914 110.719 108.800 0.008 0.000 2.293 460 G HA2 -0.121 3.841 3.960 0.003 0.000 0.282 460 G HA3 -0.121 3.841 3.960 0.003 0.000 0.282 460 G C -0.753 174.154 174.900 0.011 0.000 1.299 460 G CA -0.978 44.127 45.100 0.009 0.000 1.018 460 G HN 0.276 nan 8.290 nan 0.000 0.478 461 K N 1.113 121.521 120.400 0.013 0.000 2.142 461 K HA 0.655 4.977 4.320 0.003 0.000 0.250 461 K C -0.558 176.053 176.600 0.017 0.000 1.148 461 K CA 0.273 56.569 56.287 0.015 0.000 1.040 461 K CB -0.224 32.286 32.500 0.017 0.000 1.569 461 K HN 0.654 nan 8.250 nan 0.000 0.361 462 T N 1.751 116.316 114.554 0.018 0.000 3.105 462 T HA 0.288 4.640 4.350 0.003 0.000 0.321 462 T C -1.285 173.430 174.700 0.024 0.000 1.135 462 T CA -0.852 61.261 62.100 0.022 0.000 1.053 462 T CB 1.329 70.210 68.868 0.021 0.000 1.133 462 T HN 0.316 nan 8.240 nan 0.000 0.463 463 S N 2.452 118.170 115.700 0.030 0.000 2.508 463 S HA 0.782 5.254 4.470 0.003 0.000 0.284 463 S C 0.508 175.138 174.600 0.051 0.000 1.192 463 S CA -0.941 57.280 58.200 0.034 0.000 1.070 463 S CB 1.267 64.489 63.200 0.036 0.000 1.004 463 S HN 0.860 nan 8.310 nan 0.000 0.493 464 T N -0.460 114.125 114.554 0.052 0.000 2.905 464 T HA 0.620 4.972 4.350 0.003 0.000 0.283 464 T C -1.342 173.413 174.700 0.091 0.000 1.031 464 T CA -0.702 61.448 62.100 0.084 0.000 1.002 464 T CB 0.727 69.641 68.868 0.077 0.000 1.200 464 T HN 0.534 nan 8.240 nan 0.000 0.560 465 Y N 1.206 121.469 120.300 -0.062 0.000 2.331 465 Y HA 0.454 5.006 4.550 0.004 0.000 0.334 465 Y C -0.038 175.700 175.900 -0.271 0.000 0.960 465 Y CA -1.093 56.870 58.100 -0.228 0.000 1.130 465 Y CB 1.365 39.547 38.460 -0.463 0.000 1.164 465 Y HN 0.704 nan 8.280 nan 0.000 0.458 466 N N 5.804 124.275 118.700 -0.382 0.000 2.739 466 N HA 0.017 4.759 4.740 0.003 0.000 0.266 466 N C 0.209 175.636 175.510 -0.138 0.000 1.168 466 N CA 0.357 53.315 53.050 -0.154 0.000 1.055 466 N CB -0.427 38.026 38.487 -0.057 0.000 1.393 466 N HN 0.693 nan 8.380 nan 0.000 0.514 467 F N 1.293 121.331 119.950 0.147 0.000 2.333 467 F HA -0.111 4.418 4.527 0.003 0.000 0.300 467 F C 1.973 177.945 175.800 0.286 0.000 1.083 467 F CA 0.905 59.045 58.000 0.234 0.000 1.395 467 F CB 0.189 39.354 39.000 0.275 0.000 1.056 467 F HN 0.350 nan 8.300 nan 0.000 0.529 468 K N 0.051 120.652 120.400 0.335 0.000 2.062 468 K HA -0.097 4.225 4.320 0.003 0.000 0.205 468 K C 2.057 178.754 176.600 0.162 0.000 1.051 468 K CA 0.791 57.253 56.287 0.292 0.000 0.941 468 K CB -0.086 32.513 32.500 0.163 0.000 0.719 468 K HN -0.062 nan 8.250 nan 0.000 0.440 469 K N 0.865 121.318 120.400 0.088 0.000 2.211 469 K HA -0.091 4.231 4.320 0.003 0.000 0.203 469 K C 2.044 178.577 176.600 -0.110 0.000 1.050 469 K CA 0.701 57.038 56.287 0.084 0.000 0.945 469 K CB -0.108 32.538 32.500 0.243 0.000 0.732 469 K HN 0.083 nan 8.250 nan 0.000 0.451 470 L N 0.437 121.389 121.223 -0.452 0.000 2.049 470 L HA -0.108 4.234 4.340 0.003 0.000 0.203 470 L C 2.461 179.115 176.870 -0.360 0.000 1.074 470 L CA 1.719 56.018 54.840 -0.902 0.000 0.749 470 L CB -0.678 40.916 42.059 -0.775 0.000 0.907 470 L HN 0.274 nan 8.230 nan 0.000 0.439 471 H N -0.217 118.699 119.070 -0.258 0.000 2.390 471 H HA -0.232 4.326 4.556 0.003 0.000 0.298 471 H C 2.012 177.189 175.328 -0.252 0.000 1.106 471 H CA 2.234 58.081 56.048 -0.335 0.000 1.297 471 H CB 0.295 29.760 29.762 -0.496 0.000 1.375 471 H HN 0.584 nan 8.280 nan 0.000 0.509 472 E N -0.195 119.992 120.200 -0.021 0.000 2.016 472 E HA -0.118 4.234 4.350 0.003 0.000 0.190 472 E C 2.455 178.995 176.600 -0.100 0.000 0.985 472 E CA 0.787 57.170 56.400 -0.028 0.000 0.802 472 E CB 0.156 29.862 29.700 0.011 0.000 0.762 472 E HN 0.286 nan 8.360 nan 0.000 0.448 473 I N 1.462 121.990 120.570 -0.069 0.000 2.185 473 I HA -0.293 3.879 4.170 0.003 0.000 0.246 473 I C 2.517 178.510 176.117 -0.206 0.000 1.088 473 I CA 1.546 62.815 61.300 -0.051 0.000 1.347 473 I CB -1.710 36.419 38.000 0.215 0.000 1.041 473 I HN 0.144 nan 8.210 nan 0.000 0.415 474 A N 0.421 123.097 122.820 -0.239 0.000 2.019 474 A HA -0.184 4.138 4.320 0.003 0.000 0.219 474 A C 2.304 179.712 177.584 -0.292 0.000 1.164 474 A CA 1.273 53.139 52.037 -0.285 0.000 0.644 474 A CB -0.363 18.447 19.000 -0.317 0.000 0.805 474 A HN 0.375 nan 8.150 nan 0.000 0.449 475 K N -0.411 119.820 120.400 -0.283 0.000 2.076 475 K HA -0.005 4.317 4.320 0.003 0.000 0.204 475 K C 1.970 178.466 176.600 -0.174 0.000 1.051 475 K CA 1.192 57.341 56.287 -0.230 0.000 0.949 475 K CB -0.531 31.854 32.500 -0.193 0.000 0.726 475 K HN 0.349 nan 8.250 nan 0.000 0.443 476 V N 1.743 121.551 119.914 -0.178 0.000 2.255 476 V HA -0.226 3.896 4.120 0.003 0.000 0.247 476 V C 2.514 178.469 176.094 -0.231 0.000 1.051 476 V CA 1.645 63.850 62.300 -0.158 0.000 1.018 476 V CB -0.571 31.171 31.823 -0.135 0.000 0.641 476 V HN -0.000 nan 8.190 nan 0.000 0.445 477 V N -0.126 119.522 119.914 -0.443 0.000 2.407 477 V HA -0.259 3.863 4.120 0.003 0.000 0.248 477 V C 2.538 178.503 176.094 -0.215 0.000 1.055 477 V CA 2.433 64.450 62.300 -0.472 0.000 1.049 477 V CB -1.204 30.253 31.823 -0.610 0.000 0.662 477 V HN 0.625 nan 8.190 nan 0.000 0.455 478 T N -0.215 114.232 114.554 -0.178 0.000 2.759 478 T HA -0.192 4.160 4.350 0.003 0.000 0.269 478 T C 2.075 176.745 174.700 -0.051 0.000 1.042 478 T CA 1.530 63.566 62.100 -0.106 0.000 1.140 478 T CB -0.211 68.586 68.868 -0.118 0.000 0.864 478 T HN 0.472 nan 8.240 nan 0.000 0.455 479 R N 0.861 121.340 120.500 -0.036 0.000 2.062 479 R HA 0.012 4.355 4.340 0.003 0.000 0.229 479 R C 2.454 178.794 176.300 0.067 0.000 1.128 479 R CA 1.161 57.275 56.100 0.024 0.000 0.960 479 R CB -0.343 29.984 30.300 0.045 0.000 0.855 479 R HN 0.312 nan 8.270 nan 0.000 0.432 480 N N 1.293 120.047 118.700 0.091 0.000 2.021 480 N HA -0.191 4.552 4.740 0.003 0.000 0.198 480 N C 1.850 177.402 175.510 0.071 0.000 1.041 480 N CA 1.391 54.490 53.050 0.082 0.000 0.862 480 N CB -0.503 38.134 38.487 0.250 0.000 1.048 480 N HN 0.151 nan 8.380 nan 0.000 0.427 481 L N 0.639 121.912 121.223 0.084 0.000 2.191 481 L HA -0.100 4.243 4.340 0.003 0.000 0.212 481 L C 1.931 178.825 176.870 0.040 0.000 1.103 481 L CA 0.716 55.597 54.840 0.069 0.000 0.769 481 L CB -0.384 41.689 42.059 0.023 0.000 0.908 481 L HN 0.268 nan 8.230 nan 0.000 0.438 482 N N -0.011 118.707 118.700 0.030 0.000 2.142 482 N HA -0.140 4.602 4.740 0.003 0.000 0.186 482 N C 1.956 177.488 175.510 0.037 0.000 1.023 482 N CA 1.015 54.085 53.050 0.034 0.000 0.852 482 N CB -0.004 38.501 38.487 0.030 0.000 0.998 482 N HN 0.301 nan 8.380 nan 0.000 0.424 483 R N 0.914 121.427 120.500 0.022 0.000 2.081 483 R HA -0.039 4.303 4.340 0.003 0.000 0.235 483 R C 2.295 178.594 176.300 -0.003 0.000 1.131 483 R CA 0.598 56.699 56.100 0.002 0.000 0.960 483 R CB -1.113 29.152 30.300 -0.058 0.000 0.856 483 R HN 0.114 nan 8.270 nan 0.000 0.436 484 V N 2.050 121.959 119.914 -0.009 0.000 2.282 484 V HA -0.263 3.859 4.120 0.003 0.000 0.249 484 V C 2.500 178.613 176.094 0.032 0.000 1.057 484 V CA 1.814 64.114 62.300 0.001 0.000 1.032 484 V CB -0.522 31.317 31.823 0.026 0.000 0.645 484 V HN 0.221 nan 8.190 nan 0.000 0.447 485 I N 0.048 120.656 120.570 0.064 0.000 2.145 485 I HA -0.313 3.859 4.170 0.003 0.000 0.244 485 I C 2.312 178.536 176.117 0.178 0.000 1.075 485 I CA 1.992 63.369 61.300 0.129 0.000 1.332 485 I CB -0.553 37.511 38.000 0.108 0.000 1.033 485 I HN 0.367 nan 8.210 nan 0.000 0.410 486 D N 0.470 120.940 120.400 0.118 0.000 2.149 486 D HA -0.078 4.564 4.640 0.003 0.000 0.201 486 D C 2.041 178.414 176.300 0.122 0.000 0.972 486 D CA 1.102 55.177 54.000 0.125 0.000 0.835 486 D CB -0.054 40.796 40.800 0.083 0.000 0.966 486 D HN 0.356 nan 8.370 nan 0.000 0.476 487 R N 0.406 120.950 120.500 0.072 0.000 2.359 487 R HA 0.117 4.459 4.340 0.003 0.000 0.231 487 R C 0.344 176.662 176.300 0.030 0.000 0.913 487 R CA -0.369 55.765 56.100 0.057 0.000 1.075 487 R CB 0.068 30.387 30.300 0.032 0.000 1.087 487 R HN -0.009 nan 8.270 nan 0.000 0.515 488 N N 0.752 119.434 118.700 -0.031 0.000 2.525 488 N HA -0.093 4.649 4.740 0.003 0.000 0.271 488 N C -1.118 174.259 175.510 -0.222 0.000 1.194 488 N CA -0.234 52.702 53.050 -0.190 0.000 0.964 488 N CB 0.460 38.689 38.487 -0.430 0.000 1.126 488 N HN 0.017 nan 8.380 nan 0.000 0.452 489 Y N 3.302 123.451 120.300 -0.253 0.000 2.327 489 Y HA 0.322 4.874 4.550 0.003 0.000 0.336 489 Y C -1.259 174.488 175.900 -0.254 0.000 1.035 489 Y CA -0.509 57.501 58.100 -0.151 0.000 1.165 489 Y CB 0.265 38.703 38.460 -0.038 0.000 1.181 489 Y HN 0.479 nan 8.280 nan 0.000 0.494 490 Y N 8.572 128.544 120.300 -0.546 0.000 2.385 490 Y HA 0.290 4.842 4.550 0.003 0.000 0.341 490 Y C -1.423 174.064 175.900 -0.687 0.000 0.965 490 Y CA -2.411 55.455 58.100 -0.390 0.000 1.180 490 Y CB 0.981 39.341 38.460 -0.167 0.000 1.139 490 Y HN 0.583 nan 8.280 nan 0.000 0.502 491 P HA -0.104 nan 4.420 nan 0.000 0.222 491 P C -0.077 177.123 177.300 -0.166 0.000 1.147 491 P CA 1.073 64.019 63.100 -0.256 0.000 0.790 491 P CB 0.406 32.010 31.700 -0.159 0.000 0.780 492 V N -4.322 115.512 119.914 -0.133 0.000 3.049 492 V HA 0.465 4.587 4.120 0.003 0.000 0.309 492 V C 1.290 177.357 176.094 -0.045 0.000 1.148 492 V CA -0.830 61.422 62.300 -0.081 0.000 0.990 492 V CB 2.115 33.882 31.823 -0.093 0.000 1.039 492 V HN -0.276 nan 8.190 nan 0.000 0.430 493 E N 2.018 122.194 120.200 -0.042 0.000 2.106 493 E HA -0.152 4.201 4.350 0.003 0.000 0.192 493 E C 1.514 178.078 176.600 -0.059 0.000 0.984 493 E CA 2.225 58.594 56.400 -0.052 0.000 0.806 493 E CB -0.145 29.536 29.700 -0.032 0.000 0.750 493 E HN 0.899 nan 8.360 nan 0.000 0.458 494 E N 0.343 120.527 120.200 -0.027 0.000 2.147 494 E HA -0.218 4.134 4.350 0.003 0.000 0.199 494 E C 1.958 178.559 176.600 0.002 0.000 1.005 494 E CA 1.709 58.105 56.400 -0.006 0.000 0.810 494 E CB -0.448 29.257 29.700 0.010 0.000 0.736 494 E HN 0.430 nan 8.360 nan 0.000 0.460 495 A N 0.742 123.581 122.820 0.031 0.000 1.929 495 A HA -0.123 4.199 4.320 0.003 0.000 0.216 495 A C 2.125 179.623 177.584 -0.142 0.000 1.176 495 A CA 1.304 53.422 52.037 0.135 0.000 0.628 495 A CB -0.319 18.927 19.000 0.412 0.000 0.816 495 A HN 0.078 nan 8.150 nan 0.000 0.444 496 R N -0.006 120.239 120.500 -0.425 0.000 2.081 496 R HA -0.147 4.195 4.340 0.003 0.000 0.235 496 R C 2.249 178.278 176.300 -0.453 0.000 1.131 496 R CA 1.856 57.406 56.100 -0.918 0.000 0.960 496 R CB -0.284 29.624 30.300 -0.653 0.000 0.856 496 R HN 0.555 nan 8.270 nan 0.000 0.436 497 K N 0.001 120.262 120.400 -0.231 0.000 2.020 497 K HA -0.178 4.144 4.320 0.003 0.000 0.212 497 K C 2.160 178.673 176.600 -0.144 0.000 1.050 497 K CA 2.048 58.250 56.287 -0.142 0.000 0.929 497 K CB -0.313 32.150 32.500 -0.063 0.000 0.714 497 K HN 0.103 nan 8.250 nan 0.000 0.443 498 S N 0.581 116.237 115.700 -0.073 0.000 2.351 498 S HA -0.194 4.278 4.470 0.003 0.000 0.220 498 S C 1.863 176.434 174.600 -0.047 0.000 1.035 498 S CA 1.829 60.033 58.200 0.006 0.000 1.031 498 S CB -0.529 62.747 63.200 0.127 0.000 0.928 498 S HN 0.371 nan 8.310 nan 0.000 0.433 499 N N 0.599 119.269 118.700 -0.049 0.000 2.104 499 N HA -0.024 4.718 4.740 0.003 0.000 0.190 499 N C 1.757 177.237 175.510 -0.050 0.000 1.024 499 N CA 1.496 54.541 53.050 -0.008 0.000 0.853 499 N CB -0.406 38.144 38.487 0.105 0.000 1.008 499 N HN 0.371 nan 8.380 nan 0.000 0.424 500 M N 0.004 119.524 119.600 -0.133 0.000 2.156 500 M HA -0.007 4.475 4.480 0.003 0.000 0.264 500 M C 2.091 178.339 176.300 -0.086 0.000 1.067 500 M CA 1.080 56.327 55.300 -0.090 0.000 1.131 500 M CB -0.952 31.578 32.600 -0.117 0.000 1.368 500 M HN 0.124 nan 8.290 nan 0.000 0.416 501 R N -0.733 119.649 120.500 -0.196 0.000 2.066 501 R HA -0.136 4.206 4.340 0.003 0.000 0.232 501 R C 1.826 177.980 176.300 -0.244 0.000 1.131 501 R CA 1.406 57.326 56.100 -0.300 0.000 0.955 501 R CB 0.038 29.997 30.300 -0.568 0.000 0.851 501 R HN 0.462 nan 8.270 nan 0.000 0.432 502 H N -0.950 118.169 119.070 0.082 0.000 2.740 502 H HA 0.272 4.830 4.556 0.004 0.000 0.265 502 H C 0.137 175.354 175.328 -0.186 0.000 0.978 502 H CA -0.035 56.022 56.048 0.014 0.000 1.198 502 H CB 0.513 30.273 29.762 -0.003 0.000 1.467 502 H HN 0.123 nan 8.280 nan 0.000 0.511 503 R N 0.505 121.004 120.500 -0.002 0.000 3.416 503 R HA -0.105 4.237 4.340 0.003 0.000 0.263 503 R C -2.541 173.714 176.300 -0.076 0.000 1.053 503 R CA 0.222 56.306 56.100 -0.027 0.000 0.705 503 R CB -1.738 28.563 30.300 0.001 0.000 1.124 503 R HN 0.386 nan 8.270 nan 0.000 0.444 504 P HA 0.232 nan 4.420 nan 0.000 0.275 504 P C -0.071 177.219 177.300 -0.017 0.000 1.228 504 P CA -0.092 62.979 63.100 -0.048 0.000 0.786 504 P CB 0.868 32.559 31.700 -0.015 0.000 0.927 505 I N 1.309 121.870 120.570 -0.014 0.000 2.892 505 I HA 0.551 4.723 4.170 0.003 0.000 0.306 505 I C -0.274 175.844 176.117 0.002 0.000 1.078 505 I CA -1.594 59.703 61.300 -0.004 0.000 1.032 505 I CB 1.781 39.778 38.000 -0.005 0.000 1.229 505 I HN 0.429 nan 8.210 nan 0.000 0.435 506 A N 5.933 128.752 122.820 -0.002 0.000 2.855 506 A HA 0.644 4.966 4.320 0.003 0.000 0.313 506 A C -1.135 176.451 177.584 0.003 0.000 1.173 506 A CA -0.357 51.685 52.037 0.007 0.000 0.753 506 A CB 0.114 19.117 19.000 0.005 0.000 1.200 506 A HN 0.445 nan 8.150 nan 0.000 0.442 507 L N 1.342 122.568 121.223 0.005 0.000 2.395 507 L HA 0.703 5.045 4.340 0.003 0.000 0.269 507 L C 1.124 178.020 176.870 0.043 0.000 1.133 507 L CA 1.084 55.918 54.840 -0.009 0.000 0.812 507 L CB 1.296 43.336 42.059 -0.032 0.000 1.125 507 L HN 0.710 nan 8.230 nan 0.000 0.452 508 G N 0.643 109.472 108.800 0.048 0.000 3.166 508 G HA2 0.781 4.743 3.960 0.003 0.000 0.267 508 G HA3 0.781 4.743 3.960 0.003 0.000 0.267 508 G C -1.297 173.658 174.900 0.091 0.000 1.256 508 G CA 0.081 45.252 45.100 0.119 0.000 0.859 508 G HN 0.750 nan 8.290 nan 0.000 0.590 509 V N -2.423 117.578 119.914 0.144 0.000 3.178 509 V HA 0.888 5.010 4.120 0.003 0.000 0.302 509 V C -1.382 174.778 176.094 0.110 0.000 1.262 509 V CA -0.822 61.535 62.300 0.096 0.000 1.030 509 V CB 1.320 33.177 31.823 0.056 0.000 1.074 509 V HN 1.215 nan 8.190 nan 0.000 0.438 510 Q N 1.002 120.836 119.800 0.056 0.000 2.501 510 Q HA 0.754 5.096 4.340 0.003 0.000 0.288 510 Q C 0.373 176.331 176.000 -0.071 0.000 1.051 510 Q CA -0.684 55.142 55.803 0.039 0.000 0.788 510 Q CB 1.857 30.648 28.738 0.089 0.000 1.469 510 Q HN 2.518 nan 8.270 nan 0.000 0.416 511 G N 0.633 109.396 108.800 -0.061 0.000 2.221 511 G HA2 -0.268 3.694 3.960 0.003 0.000 0.265 511 G HA3 -0.268 3.694 3.960 0.003 0.000 0.265 511 G C 0.251 175.030 174.900 -0.201 0.000 1.041 511 G CA 0.458 45.452 45.100 -0.177 0.000 0.807 511 G HN 0.603 nan 8.290 nan 0.000 0.502 512 L N -0.413 120.723 121.223 -0.144 0.000 1.970 512 L HA -0.082 4.260 4.340 0.003 0.000 0.212 512 L C 3.162 179.775 176.870 -0.427 0.000 1.071 512 L CA 2.806 57.452 54.840 -0.323 0.000 0.751 512 L CB -0.902 41.074 42.059 -0.139 0.000 0.889 512 L HN 0.557 nan 8.230 nan 0.000 0.432 513 A N -0.083 122.705 122.820 -0.053 0.000 1.892 513 A HA -0.316 4.006 4.320 0.003 0.000 0.218 513 A C 1.718 179.335 177.584 0.054 0.000 1.188 513 A CA 2.394 54.519 52.037 0.147 0.000 0.631 513 A CB -0.863 18.275 19.000 0.231 0.000 0.822 513 A HN 0.559 nan 8.150 nan 0.000 0.447 514 D N -0.781 119.621 120.400 0.004 0.000 2.087 514 D HA -0.098 4.544 4.640 0.003 0.000 0.192 514 D C 2.027 178.208 176.300 -0.198 0.000 0.993 514 D CA 1.937 55.895 54.000 -0.070 0.000 0.828 514 D CB -0.730 40.092 40.800 0.037 0.000 0.968 514 D HN 0.390 nan 8.370 nan 0.000 0.448 515 T N 0.460 114.895 114.554 -0.198 0.000 2.680 515 T HA -0.208 4.144 4.350 0.003 0.000 0.268 515 T C 1.558 176.241 174.700 -0.028 0.000 1.033 515 T CA 1.003 63.018 62.100 -0.142 0.000 1.152 515 T CB -0.385 68.343 68.868 -0.232 0.000 0.859 515 T HN 0.046 nan 8.240 nan 0.000 0.452 516 F N 0.836 120.731 119.950 -0.092 0.000 2.128 516 F HA 0.168 4.697 4.527 0.003 0.000 0.295 516 F C 2.434 178.164 175.800 -0.116 0.000 1.100 516 F CA 0.337 58.278 58.000 -0.100 0.000 1.260 516 F CB -1.030 37.927 39.000 -0.071 0.000 1.009 516 F HN 0.146 nan 8.300 nan 0.000 0.476 517 M N -0.901 118.737 119.600 0.064 0.000 2.117 517 M HA -0.212 4.270 4.480 0.003 0.000 0.262 517 M C 2.154 178.353 176.300 -0.168 0.000 1.065 517 M CA 1.174 56.419 55.300 -0.093 0.000 1.114 517 M CB -0.598 31.959 32.600 -0.072 0.000 1.361 517 M HN 0.063 nan 8.290 nan 0.000 0.408 518 L N 0.368 121.434 121.223 -0.261 0.000 2.042 518 L HA -0.140 4.202 4.340 0.003 0.000 0.210 518 L C 2.072 178.918 176.870 -0.040 0.000 1.076 518 L CA 1.850 56.587 54.840 -0.171 0.000 0.749 518 L CB -1.059 40.911 42.059 -0.148 0.000 0.893 518 L HN 0.387 nan 8.230 nan 0.000 0.432 519 L N -0.893 120.327 121.223 -0.005 0.000 2.612 519 L HA 0.052 4.394 4.340 0.003 0.000 0.230 519 L C 0.613 177.482 176.870 -0.001 0.000 1.140 519 L CA -0.102 54.752 54.840 0.024 0.000 0.896 519 L CB -0.038 42.059 42.059 0.063 0.000 1.065 519 L HN 0.287 nan 8.230 nan 0.000 0.447 520 R N 0.119 120.602 120.500 -0.029 0.000 3.776 520 R HA -0.138 4.204 4.340 0.003 0.000 0.312 520 R C -0.587 175.667 176.300 -0.076 0.000 1.181 520 R CA 0.641 56.707 56.100 -0.057 0.000 0.836 520 R CB -2.432 27.850 30.300 -0.030 0.000 1.324 520 R HN 0.319 nan 8.270 nan 0.000 0.501 521 L N 1.575 122.754 121.223 -0.075 0.000 2.280 521 L HA 0.413 4.755 4.340 0.003 0.000 0.287 521 L C -1.951 174.823 176.870 -0.160 0.000 1.023 521 L CA -2.083 52.675 54.840 -0.137 0.000 0.819 521 L CB 1.357 43.297 42.059 -0.198 0.000 1.212 521 L HN -0.310 nan 8.230 nan 0.000 0.420 522 P HA -0.032 nan 4.420 nan 0.000 0.266 522 P C 0.578 177.794 177.300 -0.139 0.000 1.195 522 P CA -0.041 63.007 63.100 -0.087 0.000 0.768 522 P CB 0.530 32.192 31.700 -0.062 0.000 0.838 523 F N 2.999 122.868 119.950 -0.134 0.000 2.154 523 F HA -0.268 4.261 4.527 0.003 0.000 0.301 523 F C 1.508 177.207 175.800 -0.169 0.000 1.087 523 F CA 2.301 60.223 58.000 -0.130 0.000 1.274 523 F CB -0.250 38.803 39.000 0.090 0.000 1.009 523 F HN 0.337 nan 8.300 nan 0.000 0.485 524 D N -0.856 119.608 120.400 0.107 0.000 2.349 524 D HA 0.024 4.666 4.640 0.003 0.000 0.224 524 D C 0.943 177.207 176.300 -0.061 0.000 1.029 524 D CA 0.563 54.588 54.000 0.042 0.000 0.879 524 D CB -1.125 39.721 40.800 0.076 0.000 0.906 524 D HN 0.219 nan 8.370 nan 0.000 0.528 525 S N -0.048 115.569 115.700 -0.139 0.000 2.573 525 S HA 0.000 4.472 4.470 0.003 0.000 0.277 525 S C 1.194 175.694 174.600 -0.167 0.000 1.346 525 S CA -0.477 57.633 58.200 -0.150 0.000 1.034 525 S CB 1.653 64.743 63.200 -0.184 0.000 0.879 525 S HN 0.022 nan 8.310 nan 0.000 0.528 526 E N 1.235 121.367 120.200 -0.113 0.000 2.268 526 E HA -0.104 4.248 4.350 0.003 0.000 0.195 526 E C 1.431 177.957 176.600 -0.124 0.000 0.995 526 E CA 1.477 57.820 56.400 -0.095 0.000 0.836 526 E CB -0.294 29.372 29.700 -0.057 0.000 0.763 526 E HN 0.809 nan 8.360 nan 0.000 0.491 527 E N 0.000 120.110 120.200 -0.150 0.000 2.046 527 E HA 0.031 4.383 4.350 0.003 0.000 0.190 527 E C 1.959 178.407 176.600 -0.253 0.000 0.982 527 E CA 1.382 57.688 56.400 -0.157 0.000 0.800 527 E CB -0.508 29.112 29.700 -0.134 0.000 0.756 527 E HN 0.352 nan 8.360 nan 0.000 0.449 528 A N 1.218 123.765 122.820 -0.454 0.000 1.902 528 A HA -0.235 4.087 4.320 0.003 0.000 0.217 528 A C 2.152 179.406 177.584 -0.550 0.000 1.181 528 A CA 1.832 53.319 52.037 -0.918 0.000 0.623 528 A CB -0.547 17.534 19.000 -1.531 0.000 0.818 528 A HN 0.154 nan 8.150 nan 0.000 0.443 529 R N -0.493 119.799 120.500 -0.347 0.000 2.103 529 R HA -0.121 4.221 4.340 0.003 0.000 0.242 529 R C 1.980 178.205 176.300 -0.126 0.000 1.142 529 R CA 1.777 57.769 56.100 -0.180 0.000 0.960 529 R CB -0.329 29.900 30.300 -0.117 0.000 0.858 529 R HN 0.498 nan 8.270 nan 0.000 0.439 530 L N 0.990 122.129 121.223 -0.140 0.000 2.270 530 L HA -0.064 4.278 4.340 0.003 0.000 0.210 530 L C 2.053 178.834 176.870 -0.148 0.000 1.104 530 L CA 0.820 55.567 54.840 -0.155 0.000 0.804 530 L CB -0.352 41.632 42.059 -0.126 0.000 0.937 530 L HN 0.319 nan 8.230 nan 0.000 0.450 531 L N 0.740 121.921 121.223 -0.071 0.000 2.141 531 L HA -0.171 4.171 4.340 0.003 0.000 0.209 531 L C 2.085 179.004 176.870 0.083 0.000 1.094 531 L CA 1.624 56.484 54.840 0.033 0.000 0.763 531 L CB -0.808 41.304 42.059 0.089 0.000 0.908 531 L HN 0.292 nan 8.230 nan 0.000 0.437 532 N N 0.077 118.853 118.700 0.127 0.000 2.043 532 N HA -0.223 4.519 4.740 0.003 0.000 0.193 532 N C 1.816 177.446 175.510 0.200 0.000 1.037 532 N CA 2.284 55.460 53.050 0.211 0.000 0.851 532 N CB -0.288 38.294 38.487 0.159 0.000 1.027 532 N HN 0.473 nan 8.380 nan 0.000 0.422 533 I N 0.291 120.891 120.570 0.050 0.000 2.179 533 I HA -0.298 3.874 4.170 0.003 0.000 0.242 533 I C 2.263 178.340 176.117 -0.068 0.000 1.088 533 I CA 1.201 62.522 61.300 0.035 0.000 1.357 533 I CB -0.363 37.579 38.000 -0.097 0.000 1.051 533 I HN 0.325 nan 8.210 nan 0.000 0.409 534 Q N 0.595 120.281 119.800 -0.190 0.000 2.046 534 Q HA -0.158 4.184 4.340 0.003 0.000 0.200 534 Q C 2.399 178.429 176.000 0.049 0.000 0.975 534 Q CA 1.433 57.095 55.803 -0.235 0.000 0.836 534 Q CB -0.117 28.335 28.738 -0.476 0.000 0.896 534 Q HN 0.509 nan 8.270 nan 0.000 0.428 535 I N 0.035 120.704 120.570 0.165 0.000 2.194 535 I HA -0.295 3.877 4.170 0.003 0.000 0.246 535 I C 1.826 177.849 176.117 -0.156 0.000 1.093 535 I CA 1.496 62.814 61.300 0.030 0.000 1.355 535 I CB -0.217 37.663 38.000 -0.199 0.000 1.046 535 I HN 0.160 nan 8.210 nan 0.000 0.413 536 F N 0.464 120.389 119.950 -0.042 0.000 2.367 536 F HA -0.110 4.419 4.527 0.004 0.000 0.298 536 F C 2.551 178.245 175.800 -0.176 0.000 1.094 536 F CA 1.017 58.983 58.000 -0.057 0.000 1.409 536 F CB -0.301 38.702 39.000 0.005 0.000 1.064 536 F HN 0.073 nan 8.300 nan 0.000 0.528 537 E N 0.039 120.055 120.200 -0.307 0.000 2.077 537 E HA -0.241 4.111 4.350 0.003 0.000 0.193 537 E C 2.308 178.938 176.600 0.050 0.000 0.989 537 E CA 1.768 57.914 56.400 -0.423 0.000 0.800 537 E CB -0.132 29.352 29.700 -0.361 0.000 0.746 537 E HN 0.363 nan 8.360 nan 0.000 0.452 538 T N -0.533 114.044 114.554 0.038 0.000 2.857 538 T HA -0.078 4.274 4.350 0.003 0.000 0.266 538 T C 1.951 176.516 174.700 -0.225 0.000 1.048 538 T CA 1.149 63.164 62.100 -0.142 0.000 1.139 538 T CB -0.313 68.698 68.868 0.239 0.000 0.874 538 T HN 0.192 nan 8.240 nan 0.000 0.455 539 I N -0.440 120.056 120.570 -0.124 0.000 2.252 539 I HA -0.027 4.145 4.170 0.003 0.000 0.245 539 I C 2.416 178.539 176.117 0.010 0.000 1.102 539 I CA 1.298 62.515 61.300 -0.139 0.000 1.385 539 I CB -0.513 37.389 38.000 -0.164 0.000 1.064 539 I HN 0.219 nan 8.210 nan 0.000 0.414 540 Y N 1.071 121.403 120.300 0.053 0.000 2.200 540 Y HA -0.280 4.272 4.550 0.004 0.000 0.290 540 Y C 2.765 178.787 175.900 0.203 0.000 1.137 540 Y CA 1.637 59.867 58.100 0.216 0.000 1.163 540 Y CB -0.743 37.992 38.460 0.458 0.000 0.988 540 Y HN 0.212 nan 8.280 nan 0.000 0.518 541 H N -0.245 118.801 119.070 -0.040 0.000 2.357 541 H HA -0.113 4.445 4.556 0.003 0.000 0.301 541 H C 2.100 177.091 175.328 -0.562 0.000 1.082 541 H CA 1.447 57.176 56.048 -0.532 0.000 1.342 541 H CB -0.104 29.127 29.762 -0.885 0.000 1.389 541 H HN 0.423 nan 8.280 nan 0.000 0.511 542 A N 0.616 123.002 122.820 -0.723 0.000 1.877 542 A HA -0.188 4.134 4.320 0.003 0.000 0.216 542 A C 2.804 180.043 177.584 -0.576 0.000 1.186 542 A CA 2.314 53.696 52.037 -1.092 0.000 0.620 542 A CB -0.867 17.441 19.000 -1.153 0.000 0.822 542 A HN 0.652 nan 8.150 nan 0.000 0.443 543 S N -0.811 114.680 115.700 -0.349 0.000 2.368 543 S HA -0.134 4.338 4.470 0.003 0.000 0.224 543 S C 1.966 176.458 174.600 -0.181 0.000 1.029 543 S CA 1.633 59.713 58.200 -0.201 0.000 0.988 543 S CB -0.469 62.691 63.200 -0.067 0.000 0.838 543 S HN 0.341 nan 8.310 nan 0.000 0.462 544 M N 1.729 121.191 119.600 -0.229 0.000 2.117 544 M HA -0.016 4.466 4.480 0.003 0.000 0.262 544 M C 2.387 178.552 176.300 -0.224 0.000 1.065 544 M CA 1.631 56.804 55.300 -0.211 0.000 1.114 544 M CB -1.330 31.093 32.600 -0.296 0.000 1.361 544 M HN 0.586 nan 8.290 nan 0.000 0.408 545 E N 0.152 120.141 120.200 -0.352 0.000 2.031 545 E HA -0.139 4.213 4.350 0.003 0.000 0.193 545 E C 2.003 178.496 176.600 -0.179 0.000 0.994 545 E CA 1.340 57.570 56.400 -0.284 0.000 0.800 545 E CB 0.049 29.544 29.700 -0.341 0.000 0.752 545 E HN 0.429 nan 8.360 nan 0.000 0.447 546 A N 0.386 123.085 122.820 -0.201 0.000 1.978 546 A HA -0.193 4.129 4.320 0.003 0.000 0.220 546 A C 2.280 179.805 177.584 -0.097 0.000 1.170 546 A CA 1.934 53.886 52.037 -0.141 0.000 0.636 546 A CB -0.694 18.210 19.000 -0.160 0.000 0.810 546 A HN 0.329 nan 8.150 nan 0.000 0.448 547 S N -1.683 113.962 115.700 -0.092 0.000 2.395 547 S HA -0.153 4.319 4.470 0.003 0.000 0.225 547 S C 2.008 176.584 174.600 -0.040 0.000 1.027 547 S CA 1.223 59.395 58.200 -0.046 0.000 0.965 547 S CB -0.810 62.380 63.200 -0.018 0.000 0.812 547 S HN 0.714 nan 8.310 nan 0.000 0.482 548 C N 1.607 120.874 119.300 -0.054 0.000 2.429 548 C HA 0.013 4.475 4.460 0.003 0.000 0.277 548 C C 2.430 177.386 174.990 -0.057 0.000 1.262 548 C CA 1.358 60.349 59.018 -0.045 0.000 1.733 548 C CB -1.536 26.187 27.740 -0.028 0.000 2.010 548 C HN 0.707 nan 8.230 nan 0.000 0.483 549 E N 0.231 120.392 120.200 -0.066 0.000 2.049 549 E HA -0.240 4.112 4.350 0.003 0.000 0.198 549 E C 2.009 178.566 176.600 -0.072 0.000 1.007 549 E CA 1.671 58.027 56.400 -0.074 0.000 0.809 549 E CB -0.286 29.374 29.700 -0.066 0.000 0.749 549 E HN 0.657 nan 8.360 nan 0.000 0.450 550 L N 0.224 121.415 121.223 -0.053 0.000 2.191 550 L HA -0.169 4.173 4.340 0.003 0.000 0.212 550 L C 2.382 179.225 176.870 -0.044 0.000 1.103 550 L CA 0.803 55.620 54.840 -0.038 0.000 0.769 550 L CB -0.293 41.756 42.059 -0.018 0.000 0.908 550 L HN 0.163 nan 8.230 nan 0.000 0.438 551 A N -0.758 122.027 122.820 -0.059 0.000 2.014 551 A HA -0.170 4.152 4.320 0.003 0.000 0.218 551 A C 2.218 179.746 177.584 -0.094 0.000 1.163 551 A CA 0.977 52.967 52.037 -0.079 0.000 0.652 551 A CB -0.212 18.715 19.000 -0.121 0.000 0.808 551 A HN 0.435 nan 8.150 nan 0.000 0.449 552 Q N 0.014 119.739 119.800 -0.125 0.000 2.016 552 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 552 Q C 2.015 177.941 176.000 -0.122 0.000 0.978 552 Q CA 1.722 57.409 55.803 -0.193 0.000 0.833 552 Q CB -0.211 28.341 28.738 -0.310 0.000 0.895 552 Q HN 0.622 nan 8.270 nan 0.000 0.427 553 K N 0.323 120.670 120.400 -0.090 0.000 2.032 553 K HA -0.141 4.181 4.320 0.003 0.000 0.209 553 K C 0.763 177.339 176.600 -0.039 0.000 1.048 553 K CA 1.353 57.605 56.287 -0.057 0.000 0.927 553 K CB 0.095 32.571 32.500 -0.041 0.000 0.712 553 K HN 0.210 nan 8.250 nan 0.000 0.441 554 D N -1.009 119.371 120.400 -0.034 0.000 2.503 554 D HA 0.157 4.799 4.640 0.003 0.000 0.218 554 D C 0.298 176.588 176.300 -0.016 0.000 1.183 554 D CA 0.323 54.314 54.000 -0.016 0.000 0.827 554 D CB 1.157 41.957 40.800 -0.000 0.000 1.034 554 D HN 0.287 nan 8.370 nan 0.000 0.510 555 G N 2.339 111.118 108.800 -0.036 0.000 2.733 555 G HA2 -0.168 3.794 3.960 0.003 0.000 0.686 555 G HA3 -0.168 3.794 3.960 0.003 0.000 0.686 555 G C -2.946 171.911 174.900 -0.071 0.000 1.373 555 G CA -1.161 43.910 45.100 -0.048 0.000 0.838 555 G HN -0.079 nan 8.290 nan 0.000 0.588 556 P HA 0.411 nan 4.420 nan 0.000 0.272 556 P C 0.263 177.525 177.300 -0.064 0.000 1.240 556 P CA -0.318 62.637 63.100 -0.242 0.000 0.791 556 P CB 0.137 31.511 31.700 -0.543 0.000 0.978 557 Y N -1.561 118.742 120.300 0.005 0.000 2.459 557 Y HA 0.095 4.647 4.550 0.003 0.000 0.349 557 Y C 1.612 177.577 175.900 0.108 0.000 1.266 557 Y CA -0.160 57.980 58.100 0.067 0.000 1.483 557 Y CB -0.337 38.186 38.460 0.106 0.000 1.362 557 Y HN 0.430 nan 8.280 nan 0.000 0.628 558 E N -0.125 120.190 120.200 0.193 0.000 2.333 558 E HA -0.138 4.214 4.350 0.003 0.000 0.198 558 E C 1.006 177.660 176.600 0.090 0.000 1.007 558 E CA 1.514 57.973 56.400 0.098 0.000 0.845 558 E CB 0.045 29.793 29.700 0.080 0.000 0.766 558 E HN 0.849 nan 8.360 nan 0.000 0.507 559 T N -1.133 113.508 114.554 0.144 0.000 3.043 559 T HA 0.063 4.415 4.350 0.003 0.000 0.272 559 T C 0.734 175.432 174.700 -0.004 0.000 0.990 559 T CA -0.480 61.737 62.100 0.195 0.000 0.897 559 T CB -0.037 69.145 68.868 0.523 0.000 1.111 559 T HN 0.191 nan 8.240 nan 0.000 0.529 560 F N 2.174 121.731 119.950 -0.655 0.000 2.202 560 F HA 0.086 4.615 4.527 0.004 0.000 0.301 560 F C 1.047 176.697 175.800 -0.251 0.000 1.082 560 F CA 0.887 58.435 58.000 -0.753 0.000 1.313 560 F CB 0.020 38.417 39.000 -1.005 0.000 1.024 560 F HN 0.017 nan 8.300 nan 0.000 0.495 561 Q N 1.267 120.915 119.800 -0.254 0.000 2.262 561 Q HA 0.235 4.577 4.340 0.003 0.000 0.272 561 Q C 0.960 176.810 176.000 -0.250 0.000 1.076 561 Q CA 0.870 56.519 55.803 -0.257 0.000 0.905 561 Q CB 0.337 29.041 28.738 -0.057 0.000 1.182 561 Q HN 0.624 nan 8.270 nan 0.000 0.390 562 G N 2.385 111.001 108.800 -0.307 0.000 2.132 562 G HA2 -0.252 3.710 3.960 0.003 0.000 0.228 562 G HA3 -0.252 3.710 3.960 0.003 0.000 0.228 562 G C 0.115 174.893 174.900 -0.203 0.000 1.000 562 G CA 0.323 45.302 45.100 -0.201 0.000 0.693 562 G HN 0.677 nan 8.290 nan 0.000 0.515 563 S N -0.750 114.761 115.700 -0.316 0.000 2.654 563 S HA 0.769 5.241 4.470 0.003 0.000 0.283 563 S C -0.816 173.684 174.600 -0.166 0.000 1.180 563 S CA -0.933 57.148 58.200 -0.197 0.000 1.021 563 S CB 2.784 65.895 63.200 -0.147 0.000 1.018 563 S HN -0.077 nan 8.310 nan 0.000 0.532 564 P HA -0.213 nan 4.420 nan 0.000 0.217 564 P C 1.641 178.913 177.300 -0.046 0.000 1.162 564 P CA 2.456 65.525 63.100 -0.051 0.000 0.901 564 P CB -0.288 31.399 31.700 -0.022 0.000 0.793 565 A N -0.184 122.634 122.820 -0.004 0.000 1.978 565 A HA -0.232 4.090 4.320 0.003 0.000 0.220 565 A C 2.360 179.959 177.584 0.024 0.000 1.170 565 A CA 2.506 54.588 52.037 0.075 0.000 0.636 565 A CB -1.667 17.477 19.000 0.239 0.000 0.810 565 A HN 0.385 nan 8.150 nan 0.000 0.448 566 S N -0.793 114.736 115.700 -0.284 0.000 2.428 566 S HA -0.129 4.343 4.470 0.003 0.000 0.230 566 S C 1.496 176.021 174.600 -0.126 0.000 1.014 566 S CA 1.079 59.035 58.200 -0.406 0.000 0.957 566 S CB -0.285 62.330 63.200 -0.975 0.000 0.784 566 S HN 0.602 nan 8.310 nan 0.000 0.499 567 Q N 0.804 120.541 119.800 -0.105 0.000 2.444 567 Q HA 0.261 4.603 4.340 0.003 0.000 0.206 567 Q C 1.492 177.489 176.000 -0.005 0.000 0.948 567 Q CA 0.647 56.422 55.803 -0.047 0.000 0.946 567 Q CB -0.258 28.449 28.738 -0.052 0.000 1.027 567 Q HN 0.807 nan 8.270 nan 0.000 0.513 568 G N 1.561 110.372 108.800 0.018 0.000 2.179 568 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 568 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 568 G C 0.221 175.131 174.900 0.017 0.000 0.977 568 G CA -0.009 45.117 45.100 0.044 0.000 0.641 568 G HN 0.395 nan 8.290 nan 0.000 0.533 569 I N 2.165 122.728 120.570 -0.011 0.000 2.329 569 I HA 0.305 4.477 4.170 0.003 0.000 0.295 569 I C 1.205 177.277 176.117 -0.075 0.000 1.109 569 I CA -0.280 60.994 61.300 -0.043 0.000 1.297 569 I CB 0.170 38.149 38.000 -0.036 0.000 1.433 569 I HN 0.065 nan 8.210 nan 0.000 0.509 570 L N 4.739 125.847 121.223 -0.191 0.000 2.569 570 L HA 0.226 4.568 4.340 0.003 0.000 0.247 570 L C 1.555 178.209 176.870 -0.360 0.000 1.135 570 L CA -0.555 54.118 54.840 -0.279 0.000 0.812 570 L CB 0.368 42.126 42.059 -0.502 0.000 1.431 570 L HN 0.432 nan 8.230 nan 0.000 0.499 571 Q N 0.815 120.463 119.800 -0.253 0.000 2.030 571 Q HA -0.225 4.117 4.340 0.003 0.000 0.204 571 Q C 1.744 177.665 176.000 -0.131 0.000 0.986 571 Q CA 2.430 58.133 55.803 -0.167 0.000 0.843 571 Q CB -0.452 28.121 28.738 -0.276 0.000 0.904 571 Q HN 0.565 nan 8.270 nan 0.000 0.420 572 F N -0.481 119.431 119.950 -0.064 0.000 2.269 572 F HA -0.052 4.477 4.527 0.003 0.000 0.301 572 F C 1.500 177.300 175.800 0.001 0.000 1.082 572 F CA 1.071 58.980 58.000 -0.153 0.000 1.360 572 F CB -0.719 38.069 39.000 -0.354 0.000 1.041 572 F HN 0.027 nan 8.300 nan 0.000 0.512 573 D N 1.287 121.649 120.400 -0.063 0.000 2.182 573 D HA -0.163 4.479 4.640 0.003 0.000 0.201 573 D C 2.073 178.404 176.300 0.052 0.000 0.986 573 D CA 1.654 55.676 54.000 0.037 0.000 0.847 573 D CB -0.315 40.450 40.800 -0.059 0.000 0.942 573 D HN 0.464 nan 8.370 nan 0.000 0.467 574 M N -1.376 118.255 119.600 0.053 0.000 2.558 574 M HA -0.014 4.468 4.480 0.003 0.000 0.255 574 M C 0.868 177.149 176.300 -0.032 0.000 1.113 574 M CA 0.440 55.742 55.300 0.002 0.000 1.097 574 M CB 0.076 32.659 32.600 -0.029 0.000 1.426 574 M HN 0.008 nan 8.290 nan 0.000 0.488 575 W N 0.919 122.169 121.300 -0.084 0.000 3.388 575 W HA 0.117 4.779 4.660 0.004 0.000 0.324 575 W C -0.082 176.396 176.519 -0.069 0.000 1.250 575 W CA -0.398 56.893 57.345 -0.090 0.000 1.809 575 W CB -0.251 29.140 29.460 -0.114 0.000 1.083 575 W HN 0.187 nan 8.180 nan 0.000 0.685 576 D N 1.230 121.694 120.400 0.107 0.000 2.740 576 D HA -0.225 4.417 4.640 0.003 0.000 0.231 576 D C 0.010 176.361 176.300 0.084 0.000 1.194 576 D CA 1.141 55.181 54.000 0.066 0.000 0.673 576 D CB -1.114 39.693 40.800 0.012 0.000 0.995 576 D HN 0.350 nan 8.370 nan 0.000 0.411 577 Q N -0.694 119.177 119.800 0.118 0.000 2.495 577 Q HA 0.442 4.784 4.340 0.003 0.000 0.287 577 Q C -0.262 175.781 176.000 0.071 0.000 1.078 577 Q CA -0.998 54.850 55.803 0.075 0.000 0.793 577 Q CB 1.996 30.759 28.738 0.041 0.000 1.459 577 Q HN -0.170 nan 8.270 nan 0.000 0.422 578 K N 1.951 122.350 120.400 -0.003 0.000 2.138 578 K HA 0.472 4.794 4.320 0.003 0.000 0.263 578 K C -2.377 174.102 176.600 -0.200 0.000 0.965 578 K CA -1.930 54.322 56.287 -0.057 0.000 0.868 578 K CB 0.789 33.267 32.500 -0.035 0.000 1.083 578 K HN 0.436 nan 8.250 nan 0.000 0.443 579 P HA -0.001 nan 4.420 nan 0.000 0.269 579 P C 0.519 177.766 177.300 -0.088 0.000 1.215 579 P CA -0.156 62.594 63.100 -0.583 0.000 0.780 579 P CB 0.385 31.390 31.700 -1.158 0.000 0.898 580 Y N 2.078 122.385 120.300 0.012 0.000 2.384 580 Y HA -0.077 4.475 4.550 0.003 0.000 0.289 580 Y C 1.709 177.614 175.900 0.008 0.000 1.152 580 Y CA 2.032 60.147 58.100 0.024 0.000 1.258 580 Y CB -0.560 37.934 38.460 0.056 0.000 0.979 580 Y HN 0.697 nan 8.280 nan 0.000 0.549 581 G N 0.470 109.314 108.800 0.073 0.000 2.136 581 G HA2 -0.404 3.558 3.960 0.003 0.000 0.242 581 G HA3 -0.404 3.558 3.960 0.003 0.000 0.242 581 G C 1.003 175.843 174.900 -0.101 0.000 0.989 581 G CA 0.472 45.581 45.100 0.015 0.000 0.682 581 G HN 0.559 nan 8.290 nan 0.000 0.522 582 M N -1.339 118.242 119.600 -0.033 0.000 2.279 582 M HA 0.208 4.690 4.480 0.003 0.000 0.264 582 M C 0.882 176.773 176.300 -0.682 0.000 1.062 582 M CA 1.236 56.345 55.300 -0.318 0.000 1.099 582 M CB 0.010 32.438 32.600 -0.286 0.000 1.394 582 M HN 0.341 nan 8.290 nan 0.000 0.426 583 W N 0.182 121.256 121.300 -0.377 0.000 2.736 583 W HA 0.327 4.989 4.660 0.003 0.000 0.355 583 W C -0.541 175.589 176.519 -0.647 0.000 1.102 583 W CA -0.747 56.147 57.345 -0.753 0.000 1.164 583 W CB 0.423 28.962 29.460 -1.535 0.000 1.422 583 W HN -0.080 nan 8.180 nan 0.000 0.572 584 D N 0.698 120.912 120.400 -0.310 0.000 2.380 584 D HA 0.074 4.716 4.640 0.003 0.000 0.230 584 D C -0.060 176.252 176.300 0.019 0.000 1.154 584 D CA -0.341 53.609 54.000 -0.083 0.000 0.859 584 D CB 0.453 41.243 40.800 -0.017 0.000 1.045 584 D HN 0.412 nan 8.370 nan 0.000 0.495 585 W N 2.355 123.786 121.300 0.218 0.000 2.523 585 W HA -0.002 4.661 4.660 0.004 0.000 0.278 585 W C 1.811 178.466 176.519 0.227 0.000 1.236 585 W CA -0.190 57.340 57.345 0.309 0.000 1.306 585 W CB 0.271 29.948 29.460 0.362 0.000 1.101 585 W HN 0.345 nan 8.180 nan 0.000 0.577 586 D N -0.072 120.546 120.400 0.364 0.000 2.116 586 D HA -0.178 4.464 4.640 0.003 0.000 0.193 586 D C 2.008 178.419 176.300 0.185 0.000 0.998 586 D CA 2.280 56.423 54.000 0.239 0.000 0.836 586 D CB -0.890 40.007 40.800 0.162 0.000 0.951 586 D HN 0.056 nan 8.370 nan 0.000 0.449 587 T N 1.349 115.997 114.554 0.157 0.000 2.674 587 T HA -0.153 4.199 4.350 0.003 0.000 0.265 587 T C 1.919 176.687 174.700 0.114 0.000 1.039 587 T CA 0.652 62.820 62.100 0.113 0.000 1.150 587 T CB -0.450 68.475 68.868 0.095 0.000 0.864 587 T HN 0.020 nan 8.240 nan 0.000 0.427 588 L N 1.399 122.704 121.223 0.136 0.000 2.042 588 L HA 0.009 4.351 4.340 0.003 0.000 0.210 588 L C 2.488 179.441 176.870 0.138 0.000 1.076 588 L CA 1.744 56.641 54.840 0.094 0.000 0.749 588 L CB -0.695 41.382 42.059 0.030 0.000 0.893 588 L HN 0.091 nan 8.230 nan 0.000 0.432 589 R N -0.391 120.238 120.500 0.214 0.000 2.096 589 R HA -0.213 4.129 4.340 0.003 0.000 0.235 589 R C 2.409 178.784 176.300 0.124 0.000 1.127 589 R CA 1.722 57.936 56.100 0.190 0.000 0.968 589 R CB -0.167 30.269 30.300 0.227 0.000 0.861 589 R HN 0.491 nan 8.270 nan 0.000 0.440 590 K N 0.256 120.720 120.400 0.106 0.000 2.025 590 K HA -0.150 4.172 4.320 0.003 0.000 0.207 590 K C 1.265 177.880 176.600 0.024 0.000 1.049 590 K CA 1.933 58.256 56.287 0.060 0.000 0.933 590 K CB -0.073 32.460 32.500 0.055 0.000 0.714 590 K HN 0.097 nan 8.250 nan 0.000 0.438 591 D N 1.133 121.559 120.400 0.043 0.000 2.104 591 D HA -0.170 4.472 4.640 0.003 0.000 0.194 591 D C 2.088 178.407 176.300 0.032 0.000 0.994 591 D CA 1.462 55.487 54.000 0.041 0.000 0.830 591 D CB -0.249 40.616 40.800 0.108 0.000 0.959 591 D HN 0.319 nan 8.370 nan 0.000 0.452 592 I N 0.940 121.551 120.570 0.067 0.000 2.091 592 I HA -0.315 3.857 4.170 0.003 0.000 0.239 592 I C 2.684 178.878 176.117 0.129 0.000 1.061 592 I CA 1.131 62.486 61.300 0.092 0.000 1.317 592 I CB -0.300 37.783 38.000 0.139 0.000 1.031 592 I HN -0.036 nan 8.210 nan 0.000 0.401 593 M N 0.117 119.791 119.600 0.124 0.000 2.082 593 M HA -0.263 4.219 4.480 0.003 0.000 0.258 593 M C 2.380 178.716 176.300 0.060 0.000 1.069 593 M CA 1.879 57.256 55.300 0.129 0.000 1.102 593 M CB -0.609 32.034 32.600 0.071 0.000 1.336 593 M HN 0.110 nan 8.290 nan 0.000 0.404 594 K N 0.303 120.663 120.400 -0.067 0.000 1.973 594 K HA -0.148 4.174 4.320 0.003 0.000 0.212 594 K C 1.360 177.796 176.600 -0.274 0.000 1.047 594 K CA 1.899 58.039 56.287 -0.245 0.000 0.937 594 K CB -0.252 31.961 32.500 -0.478 0.000 0.721 594 K HN 0.473 nan 8.250 nan 0.000 0.440 595 H N -1.139 117.912 119.070 -0.032 0.000 2.622 595 H HA 0.336 4.894 4.556 0.003 0.000 0.269 595 H C 0.601 175.773 175.328 -0.260 0.000 0.977 595 H CA -0.106 55.881 56.048 -0.102 0.000 1.179 595 H CB 0.843 30.556 29.762 -0.081 0.000 1.458 595 H HN 0.502 nan 8.280 nan 0.000 0.531 596 G N 0.692 109.303 108.800 -0.316 0.000 2.782 596 G HA2 -0.162 3.800 3.960 0.003 0.000 0.228 596 G HA3 -0.162 3.800 3.960 0.003 0.000 0.228 596 G C -0.503 174.106 174.900 -0.485 0.000 1.372 596 G CA -0.390 44.109 45.100 -1.001 0.000 0.862 596 G HN 0.573 nan 8.290 nan 0.000 0.547 597 V N -3.536 116.087 119.914 -0.485 0.000 3.040 597 V HA 0.881 5.003 4.120 0.003 0.000 0.312 597 V C 1.139 177.285 176.094 0.087 0.000 1.115 597 V CA -0.086 62.178 62.300 -0.061 0.000 0.998 597 V CB 1.836 33.732 31.823 0.120 0.000 1.042 597 V HN 1.155 nan 8.190 nan 0.000 0.433 598 R N 0.972 121.533 120.500 0.102 0.000 2.240 598 R HA 0.246 4.588 4.340 0.003 0.000 0.203 598 R C 0.142 176.555 176.300 0.189 0.000 1.011 598 R CA 0.832 57.021 56.100 0.147 0.000 1.007 598 R CB -0.223 30.111 30.300 0.057 0.000 0.911 598 R HN 0.931 nan 8.270 nan 0.000 0.468 599 N N -1.016 117.752 118.700 0.112 0.000 2.354 599 N HA 0.075 4.817 4.740 0.003 0.000 0.287 599 N C 0.168 175.492 175.510 -0.309 0.000 1.016 599 N CA -0.059 52.929 53.050 -0.103 0.000 0.871 599 N CB 2.074 40.541 38.487 -0.033 0.000 1.299 599 N HN -0.001 nan 8.380 nan 0.000 0.482 600 S N 2.200 117.351 115.700 -0.915 0.000 2.400 600 S HA -0.071 4.401 4.470 0.003 0.000 0.232 600 S C 0.449 174.958 174.600 -0.151 0.000 1.025 600 S CA 0.851 58.597 58.200 -0.757 0.000 0.993 600 S CB -0.266 62.532 63.200 -0.670 0.000 0.808 600 S HN 0.476 nan 8.310 nan 0.000 0.478 601 L N -0.660 120.504 121.223 -0.099 0.000 2.469 601 L HA 0.497 4.839 4.340 0.003 0.000 0.256 601 L C 0.647 177.535 176.870 0.030 0.000 1.006 601 L CA -0.068 54.777 54.840 0.008 0.000 0.832 601 L CB 2.356 44.415 42.059 -0.001 0.000 1.421 601 L HN 0.232 nan 8.230 nan 0.000 0.410 602 T N -3.737 110.865 114.554 0.080 0.000 3.098 602 T HA 0.364 4.716 4.350 0.003 0.000 0.256 602 T C 0.191 174.937 174.700 0.076 0.000 0.921 602 T CA -0.162 61.988 62.100 0.084 0.000 0.916 602 T CB 0.478 69.428 68.868 0.138 0.000 1.246 602 T HN 0.235 nan 8.240 nan 0.000 0.511 603 M N 1.878 121.526 119.600 0.079 0.000 2.243 603 M HA 0.778 5.260 4.480 0.003 0.000 0.324 603 M C -1.174 175.154 176.300 0.046 0.000 1.031 603 M CA -0.745 54.597 55.300 0.071 0.000 0.949 603 M CB 1.514 34.161 32.600 0.078 0.000 1.615 603 M HN 0.320 nan 8.290 nan 0.000 0.430 604 A N 4.424 127.281 122.820 0.061 0.000 3.158 604 A HA 0.630 4.952 4.320 0.003 0.000 0.302 604 A C -2.732 174.921 177.584 0.114 0.000 1.162 604 A CA -1.195 50.881 52.037 0.065 0.000 0.824 604 A CB 0.343 19.368 19.000 0.042 0.000 1.322 604 A HN 0.456 nan 8.150 nan 0.000 0.510 605 P HA 0.069 nan 4.420 nan 0.000 0.257 605 P C 0.307 177.848 177.300 0.402 0.000 1.189 605 P CA 0.687 63.961 63.100 0.290 0.000 0.780 605 P CB 0.265 32.092 31.700 0.210 0.000 0.772 606 M N 4.853 124.635 119.600 0.302 0.000 2.649 606 M HA 0.501 4.983 4.480 0.003 0.000 0.294 606 M C -2.101 174.291 176.300 0.153 0.000 1.206 606 M CA -2.616 52.799 55.300 0.191 0.000 0.928 606 M CB -0.163 32.488 32.600 0.086 0.000 1.571 606 M HN -0.099 nan 8.290 nan 0.000 0.501 607 P HA -0.164 nan 4.420 nan 0.000 0.215 607 P C 0.541 177.848 177.300 0.012 0.000 1.163 607 P CA 3.655 66.774 63.100 0.032 0.000 0.894 607 P CB -0.337 31.409 31.700 0.076 0.000 0.791 608 T N -4.688 109.888 114.554 0.035 0.000 3.978 608 T HA -0.323 4.029 4.350 0.003 0.000 0.339 608 T C 1.136 175.845 174.700 0.015 0.000 0.764 608 T CA 0.837 62.956 62.100 0.031 0.000 1.874 608 T CB -2.224 66.667 68.868 0.039 0.000 1.901 608 T HN 0.305 nan 8.240 nan 0.000 0.814 609 A N 1.664 124.495 122.820 0.018 0.000 1.894 609 A HA -0.149 4.173 4.320 0.003 0.000 0.220 609 A C 2.705 180.281 177.584 -0.014 0.000 1.237 609 A CA 3.574 55.614 52.037 0.005 0.000 0.660 609 A CB -1.481 17.532 19.000 0.021 0.000 0.835 609 A HN 1.802 nan 8.150 nan 0.000 0.461 610 S N -0.864 114.843 115.700 0.012 0.000 2.362 610 S HA -0.132 4.340 4.470 0.003 0.000 0.221 610 S C 1.925 176.479 174.600 -0.077 0.000 1.032 610 S CA 1.763 59.967 58.200 0.007 0.000 0.973 610 S CB -1.457 61.822 63.200 0.132 0.000 0.849 610 S HN 0.847 nan 8.310 nan 0.000 0.465 611 T N 1.178 115.696 114.554 -0.060 0.000 3.035 611 T HA 0.008 4.360 4.350 0.003 0.000 0.268 611 T C 1.881 176.533 174.700 -0.080 0.000 1.109 611 T CA 1.124 63.157 62.100 -0.112 0.000 1.119 611 T CB -0.599 68.238 68.868 -0.052 0.000 0.900 611 T HN 0.604 nan 8.240 nan 0.000 0.503 612 S N 0.008 115.683 115.700 -0.043 0.000 2.548 612 S HA 0.138 4.610 4.470 0.003 0.000 0.215 612 S C 1.989 176.553 174.600 -0.061 0.000 0.976 612 S CA -0.195 58.007 58.200 0.004 0.000 0.908 612 S CB -0.181 63.052 63.200 0.055 0.000 0.781 612 S HN 0.510 nan 8.310 nan 0.000 0.519 613 Q N 0.423 120.132 119.800 -0.151 0.000 2.163 613 Q HA 0.059 4.401 4.340 0.003 0.000 0.198 613 Q C 1.762 177.605 176.000 -0.261 0.000 0.954 613 Q CA 1.012 56.647 55.803 -0.280 0.000 0.851 613 Q CB -0.088 28.405 28.738 -0.408 0.000 0.928 613 Q HN 0.497 nan 8.270 nan 0.000 0.459 614 I N 0.894 121.322 120.570 -0.235 0.000 2.151 614 I HA -0.290 3.882 4.170 0.003 0.000 0.243 614 I C 1.980 178.076 176.117 -0.036 0.000 1.080 614 I CA 1.540 62.724 61.300 -0.193 0.000 1.339 614 I CB -1.008 36.815 38.000 -0.294 0.000 1.039 614 I HN 0.315 nan 8.210 nan 0.000 0.409 615 L N 0.289 121.452 121.223 -0.101 0.000 2.592 615 L HA 0.200 4.542 4.340 0.003 0.000 0.227 615 L C 1.045 177.610 176.870 -0.507 0.000 1.127 615 L CA 0.401 55.117 54.840 -0.206 0.000 0.884 615 L CB -0.534 41.467 42.059 -0.097 0.000 1.065 615 L HN 0.494 nan 8.230 nan 0.000 0.457 616 G N 0.443 109.042 108.800 -0.334 0.000 2.353 616 G HA2 -0.298 3.664 3.960 0.003 0.000 0.294 616 G HA3 -0.298 3.664 3.960 0.003 0.000 0.294 616 G C -0.506 174.135 174.900 -0.432 0.000 1.077 616 G CA -0.125 44.787 45.100 -0.313 0.000 1.098 616 G HN 0.390 nan 8.290 nan 0.000 0.511 617 Y N -0.791 119.532 120.300 0.039 0.000 2.581 617 Y HA 0.442 4.994 4.550 0.003 0.000 0.345 617 Y C 0.556 176.487 175.900 0.052 0.000 1.036 617 Y CA -1.341 56.798 58.100 0.065 0.000 1.042 617 Y CB 1.331 39.816 38.460 0.041 0.000 1.289 617 Y HN 0.217 nan 8.280 nan 0.000 0.471 618 N N 1.411 120.282 118.700 0.285 0.000 2.454 618 N HA -0.064 4.678 4.740 0.003 0.000 0.254 618 N C 0.526 176.097 175.510 0.102 0.000 1.228 618 N CA 0.287 53.441 53.050 0.173 0.000 0.900 618 N CB 1.071 39.672 38.487 0.191 0.000 1.089 618 N HN 0.808 nan 8.380 nan 0.000 0.449 619 E N 1.590 121.817 120.200 0.045 0.000 2.110 619 E HA -0.257 4.095 4.350 0.003 0.000 0.225 619 E C 1.259 177.839 176.600 -0.034 0.000 1.063 619 E CA 2.835 59.232 56.400 -0.005 0.000 0.906 619 E CB -0.076 29.606 29.700 -0.031 0.000 0.795 619 E HN 0.858 nan 8.360 nan 0.000 0.479 620 C N -3.661 115.575 119.300 -0.107 0.000 3.337 620 C HA 0.341 4.803 4.460 0.003 0.000 0.136 620 C C 1.264 176.253 174.990 -0.001 0.000 2.675 620 C CA -0.047 58.898 59.018 -0.122 0.000 0.861 620 C CB -0.665 26.885 27.740 -0.317 0.000 1.366 620 C HN 0.346 nan 8.230 nan 0.000 0.677 621 F N 2.677 122.741 119.950 0.190 0.000 2.729 621 F HA 0.492 5.021 4.527 0.003 0.000 0.315 621 F C 0.198 176.188 175.800 0.317 0.000 1.102 621 F CA -0.671 57.475 58.000 0.245 0.000 1.204 621 F CB -0.756 38.411 39.000 0.279 0.000 1.052 621 F HN 0.498 nan 8.300 nan 0.000 0.551 622 E N 2.245 122.467 120.200 0.037 0.000 2.283 622 E HA 0.470 4.822 4.350 0.003 0.000 0.271 622 E C -2.824 173.745 176.600 -0.053 0.000 1.031 622 E CA -2.308 54.119 56.400 0.045 0.000 0.868 622 E CB 0.625 30.288 29.700 -0.063 0.000 1.094 622 E HN -0.038 nan 8.360 nan 0.000 0.401 623 P HA -0.029 nan 4.420 nan 0.000 0.274 623 P C -0.226 176.927 177.300 -0.245 0.000 1.246 623 P CA -0.582 62.232 63.100 -0.477 0.000 0.795 623 P CB 0.388 31.487 31.700 -1.002 0.000 1.006 624 V N -0.985 118.885 119.914 -0.073 0.000 2.694 624 V HA 0.054 4.176 4.120 0.003 0.000 0.306 624 V C 1.360 177.387 176.094 -0.111 0.000 1.054 624 V CA 0.962 63.267 62.300 0.008 0.000 1.161 624 V CB -0.439 31.464 31.823 0.134 0.000 0.916 624 V HN 0.806 nan 8.190 nan 0.000 0.490 625 T N 0.915 115.434 114.554 -0.059 0.000 3.014 625 T HA 0.166 4.518 4.350 0.003 0.000 0.263 625 T C 0.869 175.606 174.700 0.062 0.000 1.078 625 T CA 0.824 62.880 62.100 -0.073 0.000 1.135 625 T CB 0.006 68.904 68.868 0.050 0.000 0.895 625 T HN 1.192 nan 8.240 nan 0.000 0.480 626 S N -0.757 114.913 115.700 -0.051 0.000 2.596 626 S HA 0.453 4.925 4.470 0.003 0.000 0.270 626 S C -0.755 173.693 174.600 -0.254 0.000 1.155 626 S CA -0.853 57.248 58.200 -0.166 0.000 0.827 626 S CB 1.317 64.336 63.200 -0.301 0.000 1.130 626 S HN 0.135 nan 8.310 nan 0.000 0.467 627 N N 1.090 119.668 118.700 -0.203 0.000 2.280 627 N HA 0.278 5.020 4.740 0.003 0.000 0.192 627 N C -0.714 174.636 175.510 -0.266 0.000 1.109 627 N CA 0.335 53.281 53.050 -0.173 0.000 0.855 627 N CB 0.239 38.677 38.487 -0.081 0.000 0.974 627 N HN 0.467 nan 8.380 nan 0.000 0.482 628 M N 0.218 119.561 119.600 -0.429 0.000 2.464 628 M HA 0.300 4.782 4.480 0.003 0.000 0.308 628 M C -1.450 174.454 176.300 -0.659 0.000 1.127 628 M CA -0.510 54.556 55.300 -0.390 0.000 0.913 628 M CB 1.876 34.336 32.600 -0.234 0.000 1.689 628 M HN -0.065 nan 8.290 nan 0.000 0.445 629 Y N 0.792 120.982 120.300 -0.184 0.000 2.363 629 Y HA 0.401 4.953 4.550 0.003 0.000 0.325 629 Y C 0.835 176.498 175.900 -0.395 0.000 0.984 629 Y CA -0.131 57.820 58.100 -0.248 0.000 1.248 629 Y CB 1.779 40.095 38.460 -0.241 0.000 1.116 629 Y HN 0.922 nan 8.280 nan 0.000 0.470 639 Q N 0.484 120.241 119.800 -0.072 0.000 2.171 639 Q HA 0.257 4.600 4.340 0.003 0.000 0.230 639 Q C -1.794 174.133 176.000 -0.123 0.000 0.748 639 Q CA -0.237 55.512 55.803 -0.089 0.000 1.003 639 Q CB -0.150 28.573 28.738 -0.024 0.000 1.351 639 Q HN 0.089 nan 8.270 nan 0.000 0.368 640 V N 1.319 121.110 119.914 -0.205 0.000 2.546 640 V HA 0.401 4.523 4.120 0.003 0.000 0.284 640 V C 0.191 176.181 176.094 -0.174 0.000 1.050 640 V CA -0.586 61.554 62.300 -0.266 0.000 0.981 640 V CB 1.507 33.008 31.823 -0.535 0.000 0.990 640 V HN 0.392 nan 8.190 nan 0.000 0.474 641 V N 5.699 125.511 119.914 -0.171 0.000 2.532 641 V HA 0.423 4.545 4.120 0.003 0.000 0.295 641 V C 0.550 176.547 176.094 -0.161 0.000 1.041 641 V CA -0.907 61.298 62.300 -0.158 0.000 0.926 641 V CB 1.664 33.385 31.823 -0.170 0.000 0.992 641 V HN 1.005 nan 8.190 nan 0.000 0.457 642 N N 6.980 125.604 118.700 -0.126 0.000 2.047 642 N HA -0.044 4.698 4.740 0.003 0.000 0.292 642 N C -1.750 173.606 175.510 -0.257 0.000 1.356 642 N CA -0.175 52.805 53.050 -0.117 0.000 0.836 642 N CB 1.252 39.688 38.487 -0.085 0.000 1.113 642 N HN 0.512 nan 8.380 nan 0.000 0.495 643 P HA -0.124 nan 4.420 nan 0.000 0.218 643 P C 0.445 177.505 177.300 -0.399 0.000 1.148 643 P CA 1.511 64.366 63.100 -0.408 0.000 0.822 643 P CB -0.019 31.383 31.700 -0.497 0.000 0.784 644 Y N -1.549 118.746 120.300 -0.008 0.000 2.314 644 Y HA -0.002 4.550 4.550 0.003 0.000 0.294 644 Y C 2.296 178.122 175.900 -0.123 0.000 1.119 644 Y CA -0.126 58.007 58.100 0.056 0.000 1.179 644 Y CB -1.220 37.404 38.460 0.272 0.000 1.025 644 Y HN -0.137 nan 8.280 nan 0.000 0.541 645 L N 1.480 122.438 121.223 -0.442 0.000 1.994 645 L HA -0.175 4.167 4.340 0.003 0.000 0.208 645 L C 2.183 178.817 176.870 -0.394 0.000 1.071 645 L CA 1.780 56.126 54.840 -0.823 0.000 0.745 645 L CB -0.997 40.488 42.059 -0.957 0.000 0.892 645 L HN 0.382 nan 8.230 nan 0.000 0.431 646 L N -1.898 119.070 121.223 -0.425 0.000 2.109 646 L HA -0.037 4.305 4.340 0.003 0.000 0.207 646 L C 2.643 179.260 176.870 -0.422 0.000 1.086 646 L CA 1.517 56.000 54.840 -0.596 0.000 0.760 646 L CB -0.803 40.695 42.059 -0.934 0.000 0.910 646 L HN 0.214 nan 8.230 nan 0.000 0.437 647 R N 1.123 121.468 120.500 -0.258 0.000 2.112 647 R HA -0.231 4.111 4.340 0.003 0.000 0.242 647 R C 1.803 178.072 176.300 -0.052 0.000 1.137 647 R CA 2.475 58.501 56.100 -0.124 0.000 0.944 647 R CB -0.935 29.342 30.300 -0.039 0.000 0.857 647 R HN 0.497 nan 8.270 nan 0.000 0.435 648 D N -0.064 120.336 120.400 -0.001 0.000 2.149 648 D HA -0.146 4.496 4.640 0.003 0.000 0.198 648 D C 1.939 178.274 176.300 0.058 0.000 0.990 648 D CA 1.446 55.489 54.000 0.071 0.000 0.839 648 D CB -0.185 40.719 40.800 0.173 0.000 0.948 648 D HN 0.297 nan 8.370 nan 0.000 0.460 649 L N 0.007 121.240 121.223 0.017 0.000 2.093 649 L HA -0.122 4.220 4.340 0.003 0.000 0.208 649 L C 2.416 179.379 176.870 0.154 0.000 1.085 649 L CA 0.560 55.466 54.840 0.109 0.000 0.755 649 L CB -0.262 41.899 42.059 0.169 0.000 0.904 649 L HN -0.035 nan 8.230 nan 0.000 0.435 650 V N -0.603 119.353 119.914 0.070 0.000 2.379 650 V HA -0.220 3.902 4.120 0.003 0.000 0.245 650 V C 1.927 178.068 176.094 0.078 0.000 1.044 650 V CA 1.559 63.920 62.300 0.102 0.000 1.036 650 V CB -0.485 31.349 31.823 0.018 0.000 0.664 650 V HN 0.381 nan 8.190 nan 0.000 0.453 651 D N 0.328 120.759 120.400 0.052 0.000 2.265 651 D HA -0.118 4.524 4.640 0.003 0.000 0.208 651 D C 1.733 178.069 176.300 0.060 0.000 0.977 651 D CA 1.257 55.288 54.000 0.052 0.000 0.871 651 D CB -0.065 40.765 40.800 0.050 0.000 0.925 651 D HN 0.385 nan 8.370 nan 0.000 0.485 652 L N -1.360 119.907 121.223 0.074 0.000 2.616 652 L HA 0.262 4.604 4.340 0.003 0.000 0.229 652 L C 1.479 178.396 176.870 0.079 0.000 1.110 652 L CA 0.178 55.062 54.840 0.073 0.000 0.884 652 L CB 0.239 42.346 42.059 0.080 0.000 1.115 652 L HN 0.022 nan 8.230 nan 0.000 0.481 653 G N 1.753 110.612 108.800 0.098 0.000 2.203 653 G HA2 -0.318 3.644 3.960 0.003 0.000 0.263 653 G HA3 -0.318 3.644 3.960 0.003 0.000 0.263 653 G C 0.835 175.795 174.900 0.100 0.000 1.012 653 G CA 0.864 46.025 45.100 0.101 0.000 0.749 653 G HN 0.616 nan 8.290 nan 0.000 0.512 654 I N -4.317 116.327 120.570 0.123 0.000 3.860 654 I HA 0.311 4.483 4.170 0.003 0.000 0.319 654 I C 1.353 177.550 176.117 0.134 0.000 1.279 654 I CA -0.721 60.638 61.300 0.099 0.000 1.220 654 I CB 0.235 38.287 38.000 0.088 0.000 1.027 654 I HN 0.304 nan 8.210 nan 0.000 0.428 655 W N 6.221 127.525 121.300 0.006 0.000 2.724 655 W HA 0.173 4.835 4.660 0.003 0.000 0.347 655 W C -1.015 175.505 176.519 0.002 0.000 1.338 655 W CA 0.103 57.450 57.345 0.003 0.000 1.450 655 W CB 0.181 29.642 29.460 0.001 0.000 1.534 655 W HN 0.458 nan 8.180 nan 0.000 0.508 656 D N 1.725 121.778 120.400 -0.578 0.000 2.904 656 D HA 0.132 4.774 4.640 0.003 0.000 0.290 656 D C 0.465 176.362 176.300 -0.671 0.000 1.180 656 D CA -0.487 53.170 54.000 -0.571 0.000 1.065 656 D CB 0.523 41.173 40.800 -0.250 0.000 1.386 656 D HN 0.077 nan 8.370 nan 0.000 0.599 657 E N -0.567 119.395 120.200 -0.396 0.000 2.216 657 E HA 0.105 4.457 4.350 0.003 0.000 0.192 657 E C 2.056 178.524 176.600 -0.220 0.000 0.988 657 E CA 1.532 57.748 56.400 -0.306 0.000 0.834 657 E CB -0.711 28.877 29.700 -0.186 0.000 0.772 657 E HN 0.580 nan 8.360 nan 0.000 0.479 658 G N 0.222 108.915 108.800 -0.177 0.000 2.448 658 G HA2 -0.232 3.730 3.960 0.003 0.000 0.219 658 G HA3 -0.232 3.730 3.960 0.003 0.000 0.219 658 G C 1.584 176.424 174.900 -0.100 0.000 1.127 658 G CA 0.829 45.863 45.100 -0.110 0.000 0.766 658 G HN 0.227 nan 8.290 nan 0.000 0.552 659 M N -0.587 118.904 119.600 -0.181 0.000 2.299 659 M HA 0.104 4.586 4.480 0.003 0.000 0.264 659 M C 2.578 178.797 176.300 -0.134 0.000 1.095 659 M CA 0.644 55.864 55.300 -0.134 0.000 1.165 659 M CB -0.242 32.259 32.600 -0.165 0.000 1.349 659 M HN 0.052 nan 8.290 nan 0.000 0.446 660 K N 0.845 121.008 120.400 -0.395 0.000 2.089 660 K HA -0.278 4.045 4.320 0.003 0.000 0.210 660 K C 1.858 178.421 176.600 -0.063 0.000 1.048 660 K CA 1.874 57.997 56.287 -0.272 0.000 0.926 660 K CB -0.431 31.845 32.500 -0.375 0.000 0.714 660 K HN 0.471 nan 8.250 nan 0.000 0.448 661 Q N -0.692 119.067 119.800 -0.067 0.000 2.030 661 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 661 Q C 2.049 178.059 176.000 0.018 0.000 0.986 661 Q CA 1.775 57.565 55.803 -0.022 0.000 0.843 661 Q CB -0.366 28.360 28.738 -0.020 0.000 0.904 661 Q HN 0.400 nan 8.270 nan 0.000 0.420 662 Y N 0.314 120.586 120.300 -0.046 0.000 2.421 662 Y HA -0.161 4.391 4.550 0.003 0.000 0.292 662 Y C 1.794 177.687 175.900 -0.011 0.000 1.136 662 Y CA 0.631 58.716 58.100 -0.026 0.000 1.255 662 Y CB 0.034 38.482 38.460 -0.020 0.000 0.991 662 Y HN 0.235 nan 8.280 nan 0.000 0.552 663 L N 0.350 121.632 121.223 0.099 0.000 2.046 663 L HA -0.208 4.134 4.340 0.003 0.000 0.208 663 L C 2.084 178.898 176.870 -0.094 0.000 1.077 663 L CA 1.811 56.676 54.840 0.042 0.000 0.747 663 L CB -0.792 41.340 42.059 0.121 0.000 0.896 663 L HN 0.326 nan 8.230 nan 0.000 0.432 664 I N -2.252 118.261 120.570 -0.094 0.000 2.252 664 I HA -0.255 3.917 4.170 0.003 0.000 0.245 664 I C 2.220 178.218 176.117 -0.200 0.000 1.102 664 I CA 1.404 62.629 61.300 -0.125 0.000 1.385 664 I CB -1.270 36.679 38.000 -0.086 0.000 1.064 664 I HN 0.109 nan 8.210 nan 0.000 0.414 665 T N -0.468 113.923 114.554 -0.272 0.000 2.685 665 T HA -0.266 4.086 4.350 0.003 0.000 0.268 665 T C 1.181 175.613 174.700 -0.447 0.000 1.034 665 T CA 1.588 63.465 62.100 -0.372 0.000 1.149 665 T CB -0.234 68.340 68.868 -0.491 0.000 0.860 665 T HN 0.227 nan 8.240 nan 0.000 0.449 666 Q N 1.507 120.969 119.800 -0.563 0.000 2.849 666 Q HA 0.233 4.575 4.340 0.003 0.000 0.289 666 Q C -0.058 175.803 176.000 -0.232 0.000 1.012 666 Q CA -0.294 55.256 55.803 -0.421 0.000 0.899 666 Q CB -0.393 28.018 28.738 -0.544 0.000 1.235 666 Q HN 0.512 nan 8.270 nan 0.000 0.457 667 N N 0.734 119.314 118.700 -0.200 0.000 2.726 667 N HA -0.321 4.421 4.740 0.003 0.000 0.263 667 N C 0.469 175.904 175.510 -0.125 0.000 0.947 667 N CA 0.738 53.691 53.050 -0.162 0.000 0.838 667 N CB -1.125 37.253 38.487 -0.183 0.000 0.923 667 N HN 0.803 nan 8.380 nan 0.000 0.559 668 G N -1.448 107.274 108.800 -0.129 0.000 2.179 668 G HA2 -0.357 3.605 3.960 0.003 0.000 0.257 668 G HA3 -0.357 3.605 3.960 0.003 0.000 0.257 668 G C -0.045 174.841 174.900 -0.024 0.000 1.010 668 G CA 0.537 45.579 45.100 -0.098 0.000 0.736 668 G HN 1.099 nan 8.290 nan 0.000 0.513 669 S N -0.592 115.111 115.700 0.004 0.000 2.562 669 S HA 0.624 5.096 4.470 0.003 0.000 0.275 669 S C 1.555 176.253 174.600 0.164 0.000 1.281 669 S CA -0.136 58.114 58.200 0.084 0.000 1.045 669 S CB 0.788 64.037 63.200 0.081 0.000 0.962 669 S HN 1.137 nan 8.310 nan 0.000 0.503 670 I N 0.856 121.529 120.570 0.172 0.000 4.139 670 I HA 0.313 4.485 4.170 0.003 0.000 0.335 670 I C 0.225 176.436 176.117 0.157 0.000 1.327 670 I CA -0.625 60.790 61.300 0.191 0.000 1.112 670 I CB 0.006 38.107 38.000 0.168 0.000 1.058 670 I HN 0.407 nan 8.210 nan 0.000 0.396 671 Q N 2.565 122.452 119.800 0.146 0.000 2.479 671 Q HA 0.137 4.479 4.340 0.003 0.000 0.267 671 Q C 1.136 177.193 176.000 0.094 0.000 1.071 671 Q CA 1.147 57.014 55.803 0.107 0.000 0.935 671 Q CB -0.015 28.783 28.738 0.100 0.000 1.295 671 Q HN 0.583 nan 8.270 nan 0.000 0.476 672 G N 1.242 110.066 108.800 0.041 0.000 2.356 672 G HA2 -0.254 3.708 3.960 0.003 0.000 0.296 672 G HA3 -0.254 3.708 3.960 0.003 0.000 0.296 672 G C -0.295 174.514 174.900 -0.152 0.000 1.022 672 G CA 0.085 45.177 45.100 -0.015 0.000 0.961 672 G HN 0.404 nan 8.290 nan 0.000 0.510 673 L N -0.405 120.737 121.223 -0.135 0.000 2.265 673 L HA 0.241 4.583 4.340 0.003 0.000 0.289 673 L C -0.470 176.312 176.870 -0.147 0.000 1.033 673 L CA -2.128 52.567 54.840 -0.241 0.000 0.814 673 L CB 1.715 43.691 42.059 -0.138 0.000 1.203 673 L HN -0.061 nan 8.230 nan 0.000 0.423 674 P HA -0.220 nan 4.420 nan 0.000 0.219 674 P C 0.486 177.753 177.300 -0.056 0.000 1.161 674 P CA 1.496 64.535 63.100 -0.101 0.000 0.909 674 P CB 0.213 31.848 31.700 -0.107 0.000 0.793 675 N N -1.318 117.355 118.700 -0.045 0.000 2.535 675 N HA 0.157 4.899 4.740 0.003 0.000 0.294 675 N C -1.484 174.036 175.510 0.016 0.000 1.408 675 N CA -0.152 52.891 53.050 -0.011 0.000 0.927 675 N CB 0.140 38.622 38.487 -0.008 0.000 1.276 675 N HN -0.225 nan 8.380 nan 0.000 0.505 676 V N 1.836 121.762 119.914 0.019 0.000 2.444 676 V HA 0.489 4.611 4.120 0.003 0.000 0.294 676 V C -2.089 174.038 176.094 0.054 0.000 1.022 676 V CA -1.896 60.435 62.300 0.052 0.000 0.850 676 V CB 1.746 33.609 31.823 0.067 0.000 0.992 676 V HN 0.165 nan 8.190 nan 0.000 0.426 677 P HA 0.003 nan 4.420 nan 0.000 0.265 677 P C 0.531 177.866 177.300 0.059 0.000 1.187 677 P CA 0.151 63.285 63.100 0.057 0.000 0.766 677 P CB 0.626 32.365 31.700 0.064 0.000 0.820 678 Q N 2.540 122.365 119.800 0.042 0.000 2.226 678 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 678 Q C 1.699 177.719 176.000 0.034 0.000 0.975 678 Q CA 1.648 57.472 55.803 0.036 0.000 0.866 678 Q CB -0.542 28.211 28.738 0.025 0.000 0.915 678 Q HN 0.453 nan 8.270 nan 0.000 0.440 679 E N -0.590 119.629 120.200 0.033 0.000 2.208 679 E HA -0.104 4.248 4.350 0.003 0.000 0.193 679 E C 1.590 178.200 176.600 0.016 0.000 0.988 679 E CA 0.597 57.007 56.400 0.016 0.000 0.828 679 E CB 0.082 29.791 29.700 0.016 0.000 0.763 679 E HN 0.449 nan 8.360 nan 0.000 0.478 680 L N 0.080 121.349 121.223 0.076 0.000 2.102 680 L HA -0.080 4.262 4.340 0.003 0.000 0.202 680 L C 2.569 179.539 176.870 0.166 0.000 1.076 680 L CA 0.854 55.792 54.840 0.163 0.000 0.761 680 L CB -0.436 41.774 42.059 0.252 0.000 0.921 680 L HN 0.010 nan 8.230 nan 0.000 0.444 681 K N 0.228 120.705 120.400 0.128 0.000 2.074 681 K HA -0.211 4.111 4.320 0.003 0.000 0.209 681 K C 1.660 178.310 176.600 0.084 0.000 1.048 681 K CA 1.778 58.135 56.287 0.117 0.000 0.926 681 K CB -0.108 32.442 32.500 0.083 0.000 0.713 681 K HN 0.257 nan 8.250 nan 0.000 0.444 682 D N 0.422 120.845 120.400 0.039 0.000 2.149 682 D HA -0.100 4.542 4.640 0.003 0.000 0.201 682 D C 1.749 178.034 176.300 -0.025 0.000 0.972 682 D CA 0.686 54.693 54.000 0.012 0.000 0.835 682 D CB -0.014 40.784 40.800 -0.004 0.000 0.966 682 D HN 0.015 nan 8.370 nan 0.000 0.476 683 L N -0.740 120.417 121.223 -0.110 0.000 2.179 683 L HA -0.035 4.307 4.340 0.003 0.000 0.208 683 L C 0.841 177.533 176.870 -0.297 0.000 1.096 683 L CA 1.349 56.018 54.840 -0.285 0.000 0.779 683 L CB -0.152 41.581 42.059 -0.543 0.000 0.922 683 L HN 0.031 nan 8.230 nan 0.000 0.443 684 Y N -0.429 119.927 120.300 0.094 0.000 2.756 684 Y HA 0.269 4.821 4.550 0.003 0.000 0.300 684 Y C 0.538 176.487 175.900 0.081 0.000 1.113 684 Y CA -0.775 57.385 58.100 0.100 0.000 1.291 684 Y CB -0.077 38.444 38.460 0.101 0.000 1.175 684 Y HN -0.090 nan 8.280 nan 0.000 0.534 685 K N 0.922 121.417 120.400 0.159 0.000 2.485 685 K HA 0.044 4.366 4.320 0.003 0.000 0.277 685 K C 0.474 177.122 176.600 0.080 0.000 0.990 685 K CA 0.338 56.691 56.287 0.110 0.000 0.994 685 K CB 0.562 33.105 32.500 0.071 0.000 0.906 685 K HN 0.059 nan 8.250 nan 0.000 0.488 686 T N 1.163 115.759 114.554 0.070 0.000 2.913 686 T HA 0.020 4.372 4.350 0.003 0.000 0.287 686 T C 1.286 175.928 174.700 -0.098 0.000 1.008 686 T CA -0.531 61.586 62.100 0.029 0.000 1.067 686 T CB 1.434 70.393 68.868 0.151 0.000 0.996 686 T HN 0.384 nan 8.240 nan 0.000 0.513 687 V N 3.019 122.731 119.914 -0.336 0.000 2.688 687 V HA -0.112 4.010 4.120 0.003 0.000 0.256 687 V C 1.164 176.906 176.094 -0.586 0.000 1.084 687 V CA 1.673 63.586 62.300 -0.646 0.000 1.103 687 V CB -0.515 30.613 31.823 -1.159 0.000 0.688 687 V HN 0.943 nan 8.190 nan 0.000 0.480 688 W N -0.141 121.067 121.300 -0.153 0.000 2.800 688 W HA 0.073 4.735 4.660 0.003 0.000 0.249 688 W C 2.129 178.641 176.519 -0.012 0.000 1.294 688 W CA 0.524 57.849 57.345 -0.033 0.000 1.402 688 W CB -0.066 29.392 29.460 -0.004 0.000 1.126 688 W HN 0.259 nan 8.180 nan 0.000 0.652 689 E N -0.123 120.152 120.200 0.126 0.000 2.498 689 E HA 0.171 4.523 4.350 0.003 0.000 0.203 689 E C 0.255 176.880 176.600 0.042 0.000 1.013 689 E CA -0.073 56.384 56.400 0.094 0.000 0.927 689 E CB 0.353 30.111 29.700 0.096 0.000 1.012 689 E HN 0.128 nan 8.360 nan 0.000 0.482 690 I N 1.281 121.844 120.570 -0.012 0.000 2.359 690 I HA 0.084 4.256 4.170 0.003 0.000 0.294 690 I C 0.300 176.429 176.117 0.020 0.000 0.987 690 I CA -0.769 60.525 61.300 -0.010 0.000 1.225 690 I CB 1.690 39.636 38.000 -0.091 0.000 1.366 690 I HN -0.076 nan 8.210 nan 0.000 0.466 691 S N 5.629 121.358 115.700 0.049 0.000 2.596 691 S HA -0.042 4.430 4.470 0.003 0.000 0.298 691 S C 1.206 175.849 174.600 0.072 0.000 1.255 691 S CA -0.278 57.955 58.200 0.054 0.000 1.083 691 S CB 0.535 63.764 63.200 0.048 0.000 0.837 691 S HN 0.534 nan 8.310 nan 0.000 0.499 692 Q N 4.411 124.254 119.800 0.073 0.000 2.226 692 Q HA -0.120 4.222 4.340 0.003 0.000 0.204 692 Q C 1.693 177.774 176.000 0.134 0.000 0.975 692 Q CA 1.515 57.381 55.803 0.106 0.000 0.866 692 Q CB -0.345 28.458 28.738 0.109 0.000 0.915 692 Q HN 0.774 nan 8.270 nan 0.000 0.440 693 K N 0.015 120.456 120.400 0.067 0.000 2.103 693 K HA -0.072 4.250 4.320 0.003 0.000 0.207 693 K C 2.104 178.811 176.600 0.179 0.000 1.048 693 K CA 1.544 57.859 56.287 0.047 0.000 0.930 693 K CB -0.854 31.545 32.500 -0.168 0.000 0.716 693 K HN 0.103 nan 8.250 nan 0.000 0.444 694 T N 1.397 116.035 114.554 0.140 0.000 2.737 694 T HA 0.019 4.371 4.350 0.003 0.000 0.265 694 T C 1.857 176.689 174.700 0.220 0.000 1.038 694 T CA 1.126 63.325 62.100 0.166 0.000 1.144 694 T CB -0.282 68.676 68.868 0.150 0.000 0.866 694 T HN 0.074 nan 8.240 nan 0.000 0.434 695 I N 1.448 122.157 120.570 0.232 0.000 2.118 695 I HA -0.187 3.985 4.170 0.003 0.000 0.241 695 I C 2.332 178.598 176.117 0.249 0.000 1.070 695 I CA 1.237 62.700 61.300 0.273 0.000 1.327 695 I CB -0.599 37.533 38.000 0.221 0.000 1.034 695 I HN 0.190 nan 8.210 nan 0.000 0.405 696 I N 1.032 121.750 120.570 0.247 0.000 2.194 696 I HA -0.303 3.869 4.170 0.003 0.000 0.246 696 I C 2.238 178.460 176.117 0.175 0.000 1.093 696 I CA 1.720 63.158 61.300 0.231 0.000 1.355 696 I CB -1.700 36.505 38.000 0.341 0.000 1.046 696 I HN 0.379 nan 8.210 nan 0.000 0.413 697 N N 0.853 119.680 118.700 0.212 0.000 2.106 697 N HA -0.106 4.636 4.740 0.003 0.000 0.188 697 N C 1.975 177.530 175.510 0.075 0.000 1.029 697 N CA 1.238 54.370 53.050 0.137 0.000 0.848 697 N CB -0.272 38.313 38.487 0.165 0.000 1.007 697 N HN 0.369 nan 8.380 nan 0.000 0.423 698 M N 0.502 120.168 119.600 0.110 0.000 2.159 698 M HA -0.061 4.421 4.480 0.003 0.000 0.263 698 M C 2.174 178.492 176.300 0.029 0.000 1.063 698 M CA 1.271 56.617 55.300 0.077 0.000 1.110 698 M CB -0.177 32.515 32.600 0.154 0.000 1.374 698 M HN 0.130 nan 8.290 nan 0.000 0.411 699 A N 0.248 123.124 122.820 0.093 0.000 1.930 699 A HA 0.001 4.323 4.320 0.003 0.000 0.217 699 A C 2.346 179.929 177.584 -0.001 0.000 1.175 699 A CA 1.746 53.843 52.037 0.100 0.000 0.627 699 A CB -0.813 18.272 19.000 0.141 0.000 0.815 699 A HN 0.480 nan 8.150 nan 0.000 0.443 700 A N 0.089 122.897 122.820 -0.020 0.000 1.898 700 A HA -0.147 4.175 4.320 0.003 0.000 0.216 700 A C 1.777 179.198 177.584 -0.271 0.000 1.181 700 A CA 1.770 53.751 52.037 -0.095 0.000 0.620 700 A CB -0.528 18.457 19.000 -0.025 0.000 0.819 700 A HN 0.450 nan 8.150 nan 0.000 0.442 701 D N -0.114 120.175 120.400 -0.185 0.000 2.092 701 D HA -0.192 4.450 4.640 0.003 0.000 0.193 701 D C 2.190 178.300 176.300 -0.316 0.000 0.994 701 D CA 1.868 55.743 54.000 -0.208 0.000 0.828 701 D CB -0.411 40.332 40.800 -0.094 0.000 0.963 701 D HN 0.745 nan 8.370 nan 0.000 0.450 702 R N 0.520 120.824 120.500 -0.326 0.000 2.189 702 R HA 0.112 4.454 4.340 0.003 0.000 0.218 702 R C 1.958 177.893 176.300 -0.609 0.000 1.074 702 R CA 0.927 56.762 56.100 -0.443 0.000 0.991 702 R CB -0.319 29.456 30.300 -0.875 0.000 0.883 702 R HN -0.150 nan 8.270 nan 0.000 0.457 703 S N 1.041 116.347 115.700 -0.657 0.000 2.442 703 S HA -0.077 4.395 4.470 0.003 0.000 0.236 703 S C 1.842 175.797 174.600 -1.075 0.000 1.007 703 S CA 1.245 59.020 58.200 -0.707 0.000 0.965 703 S CB -0.008 62.868 63.200 -0.539 0.000 0.773 703 S HN 0.464 nan 8.310 nan 0.000 0.504 704 V N -1.689 117.410 119.914 -1.357 0.000 3.380 704 V HA 0.073 4.196 4.120 0.003 0.000 0.268 704 V C 0.944 176.472 176.094 -0.943 0.000 1.168 704 V CA 1.050 62.451 62.300 -1.498 0.000 1.156 704 V CB -1.199 29.881 31.823 -1.240 0.000 0.785 704 V HN 0.585 nan 8.190 nan 0.000 0.487 705 Y N -0.249 119.806 120.300 -0.408 0.000 2.481 705 Y HA 0.530 5.082 4.550 0.004 0.000 0.247 705 Y C 0.803 176.370 175.900 -0.555 0.000 1.151 705 Y CA -0.825 57.074 58.100 -0.336 0.000 1.238 705 Y CB 0.718 39.207 38.460 0.047 0.000 1.179 705 Y HN 0.141 nan 8.280 nan 0.000 0.524 706 I N 1.310 121.666 120.570 -0.357 0.000 2.291 706 I HA 0.036 4.208 4.170 0.003 0.000 0.290 706 I C 0.733 176.727 176.117 -0.205 0.000 1.050 706 I CA -0.271 60.880 61.300 -0.249 0.000 1.245 706 I CB 0.735 38.602 38.000 -0.221 0.000 1.405 706 I HN 0.275 nan 8.210 nan 0.000 0.478 707 D N 4.048 124.318 120.400 -0.216 0.000 2.170 707 D HA -0.195 4.447 4.640 0.003 0.000 0.193 707 D C 1.238 177.535 176.300 -0.005 0.000 1.004 707 D CA 1.842 55.793 54.000 -0.081 0.000 0.860 707 D CB 0.709 41.513 40.800 0.008 0.000 0.931 707 D HN 0.638 nan 8.370 nan 0.000 0.448 708 Q N -0.986 118.817 119.800 0.005 0.000 3.081 708 Q HA 0.348 4.690 4.340 0.003 0.000 0.204 708 Q C 0.266 176.302 176.000 0.059 0.000 1.168 708 Q CA -0.473 55.350 55.803 0.034 0.000 0.349 708 Q CB 0.754 29.509 28.738 0.028 0.000 5.722 708 Q HN -0.060 nan 8.270 nan 0.000 0.302 709 S N -1.094 114.646 115.700 0.068 0.000 2.900 709 S HA 0.522 4.994 4.470 0.003 0.000 0.320 709 S C -1.787 172.893 174.600 0.134 0.000 1.130 709 S CA -0.559 57.702 58.200 0.101 0.000 0.863 709 S CB 1.147 64.393 63.200 0.077 0.000 1.295 709 S HN 0.628 nan 8.310 nan 0.000 0.596 710 H N -1.465 117.550 119.070 -0.090 0.000 3.046 710 H HA 0.580 5.138 4.556 0.003 0.000 0.363 710 H C -1.304 174.009 175.328 -0.026 0.000 1.203 710 H CA -0.849 55.120 56.048 -0.130 0.000 1.169 710 H CB 0.846 30.353 29.762 -0.424 0.000 1.851 710 H HN 0.289 nan 8.280 nan 0.000 0.546 711 S N 3.252 119.056 115.700 0.174 0.000 3.024 711 S HA 0.045 4.517 4.470 0.003 0.000 0.316 711 S C 0.064 174.879 174.600 0.359 0.000 1.197 711 S CA -0.627 57.640 58.200 0.112 0.000 1.097 711 S CB -0.329 62.864 63.200 -0.010 0.000 1.471 711 S HN 0.469 nan 8.310 nan 0.000 0.543 712 L N 4.391 125.696 121.223 0.135 0.000 2.328 712 L HA 0.235 4.577 4.340 0.003 0.000 0.280 712 L C 0.168 177.172 176.870 0.223 0.000 1.111 712 L CA -0.036 54.920 54.840 0.194 0.000 0.909 712 L CB -0.545 41.500 42.059 -0.024 0.000 1.277 712 L HN 0.560 nan 8.230 nan 0.000 0.433 713 N N 3.044 121.898 118.700 0.258 0.000 2.407 713 N HA 0.122 4.864 4.740 0.003 0.000 0.250 713 N C -0.778 174.714 175.510 -0.030 0.000 1.236 713 N CA -0.406 52.670 53.050 0.043 0.000 0.879 713 N CB 0.853 39.301 38.487 -0.064 0.000 1.088 713 N HN 0.301 nan 8.380 nan 0.000 0.450 714 L N 2.840 123.936 121.223 -0.211 0.000 2.346 714 L HA 0.508 4.850 4.340 0.003 0.000 0.274 714 L C -1.120 175.513 176.870 -0.395 0.000 1.007 714 L CA -0.397 54.368 54.840 -0.125 0.000 0.818 714 L CB 1.143 43.182 42.059 -0.033 0.000 1.284 714 L HN 0.415 nan 8.230 nan 0.000 0.424 715 F N 4.189 124.066 119.950 -0.122 0.000 2.460 715 F HA 0.580 5.109 4.527 0.003 0.000 0.341 715 F C -0.310 175.474 175.800 -0.026 0.000 1.130 715 F CA -0.468 57.382 58.000 -0.250 0.000 0.962 715 F CB 1.184 39.753 39.000 -0.718 0.000 1.171 715 F HN 0.079 nan 8.300 nan 0.000 0.436 716 L N 4.434 125.834 121.223 0.296 0.000 2.362 716 L HA 0.525 4.867 4.340 0.003 0.000 0.275 716 L C 0.923 178.047 176.870 0.423 0.000 0.998 716 L CA -0.700 54.318 54.840 0.297 0.000 0.820 716 L CB 2.334 44.495 42.059 0.171 0.000 1.270 716 L HN 0.684 nan 8.230 nan 0.000 0.415 717 R N 2.184 122.896 120.500 0.353 0.000 2.094 717 R HA 0.172 4.514 4.340 0.003 0.000 0.214 717 R C 0.493 176.869 176.300 0.127 0.000 1.174 717 R CA 0.947 57.195 56.100 0.246 0.000 0.919 717 R CB -0.110 30.303 30.300 0.188 0.000 0.795 717 R HN 0.634 nan 8.270 nan 0.000 0.465 718 A N 2.987 125.866 122.820 0.098 0.000 2.774 718 A HA 0.353 4.675 4.320 0.003 0.000 0.326 718 A C -2.274 175.355 177.584 0.075 0.000 1.478 718 A CA -1.447 50.630 52.037 0.065 0.000 1.099 718 A CB 0.065 19.094 19.000 0.049 0.000 1.148 718 A HN 0.144 nan 8.150 nan 0.000 0.519 719 P HA 0.393 nan 4.420 nan 0.000 0.281 719 P C 0.099 177.435 177.300 0.059 0.000 1.252 719 P CA 0.076 63.222 63.100 0.076 0.000 0.778 719 P CB 1.355 33.100 31.700 0.076 0.000 0.895 720 T N -0.504 114.089 114.554 0.065 0.000 2.930 720 T HA 0.396 4.748 4.350 0.003 0.000 0.290 720 T C 1.092 175.835 174.700 0.072 0.000 1.052 720 T CA -0.761 61.378 62.100 0.065 0.000 1.017 720 T CB 0.947 69.858 68.868 0.072 0.000 1.137 720 T HN -0.041 nan 8.240 nan 0.000 0.511 721 M N 1.818 121.460 119.600 0.071 0.000 2.080 721 M HA 0.117 4.599 4.480 0.003 0.000 0.260 721 M C 2.449 178.851 176.300 0.170 0.000 1.068 721 M CA 2.317 57.672 55.300 0.091 0.000 1.109 721 M CB -1.372 31.288 32.600 0.100 0.000 1.342 721 M HN 0.962 nan 8.290 nan 0.000 0.405 722 G N -1.256 107.633 108.800 0.149 0.000 2.418 722 G HA2 -0.244 3.719 3.960 0.003 0.000 0.217 722 G HA3 -0.244 3.719 3.960 0.003 0.000 0.217 722 G C 1.706 176.687 174.900 0.135 0.000 1.158 722 G CA 1.068 46.251 45.100 0.139 0.000 0.771 722 G HN 0.300 nan 8.290 nan 0.000 0.545 723 K N 0.349 120.818 120.400 0.115 0.000 2.057 723 K HA 0.140 4.463 4.320 0.003 0.000 0.207 723 K C 2.392 179.069 176.600 0.129 0.000 1.049 723 K CA 0.717 57.067 56.287 0.105 0.000 0.931 723 K CB -0.745 31.807 32.500 0.086 0.000 0.714 723 K HN 0.334 nan 8.250 nan 0.000 0.440 724 L N 0.160 121.471 121.223 0.146 0.000 2.027 724 L HA -0.196 4.146 4.340 0.003 0.000 0.206 724 L C 1.857 178.921 176.870 0.324 0.000 1.074 724 L CA 1.748 56.680 54.840 0.153 0.000 0.745 724 L CB -0.540 41.610 42.059 0.153 0.000 0.898 724 L HN 0.263 nan 8.230 nan 0.000 0.433 725 T N -0.725 114.105 114.554 0.459 0.000 2.699 725 T HA -0.204 4.149 4.350 0.003 0.000 0.268 725 T C 1.947 176.940 174.700 0.490 0.000 1.036 725 T CA 1.846 64.316 62.100 0.616 0.000 1.147 725 T CB -0.250 68.866 68.868 0.414 0.000 0.862 725 T HN 0.586 nan 8.240 nan 0.000 0.446 726 S N 0.701 116.579 115.700 0.296 0.000 2.436 726 S HA 0.049 4.521 4.470 0.003 0.000 0.228 726 S C 2.068 176.857 174.600 0.314 0.000 1.014 726 S CA 0.373 58.729 58.200 0.259 0.000 0.950 726 S CB -0.311 62.968 63.200 0.132 0.000 0.784 726 S HN 0.181 nan 8.310 nan 0.000 0.504 727 M N 1.685 121.434 119.600 0.247 0.000 2.156 727 M HA 0.027 4.509 4.480 0.003 0.000 0.264 727 M C 2.161 178.620 176.300 0.264 0.000 1.067 727 M CA 1.434 56.860 55.300 0.210 0.000 1.131 727 M CB -1.702 30.943 32.600 0.075 0.000 1.368 727 M HN 0.404 nan 8.290 nan 0.000 0.416 728 H N -0.757 118.553 119.070 0.401 0.000 2.319 728 H HA -0.089 4.469 4.556 0.003 0.000 0.299 728 H C 2.151 177.673 175.328 0.322 0.000 1.092 728 H CA 1.595 57.886 56.048 0.404 0.000 1.302 728 H CB -0.581 29.511 29.762 0.550 0.000 1.373 728 H HN 0.284 nan 8.280 nan 0.000 0.497 729 F N -0.390 119.796 119.950 0.394 0.000 2.206 729 F HA -0.159 4.371 4.527 0.005 0.000 0.298 729 F C 2.588 178.571 175.800 0.305 0.000 1.090 729 F CA 0.724 58.916 58.000 0.319 0.000 1.323 729 F CB -0.509 38.598 39.000 0.178 0.000 1.028 729 F HN 0.062 nan 8.300 nan 0.000 0.492 730 Y N 0.741 121.235 120.300 0.323 0.000 2.097 730 Y HA -0.148 4.404 4.550 0.003 0.000 0.282 730 Y C 2.522 178.511 175.900 0.147 0.000 1.152 730 Y CA 1.588 59.802 58.100 0.191 0.000 1.136 730 Y CB -1.052 37.500 38.460 0.154 0.000 0.975 730 Y HN 0.014 nan 8.280 nan 0.000 0.498 731 G N -0.734 108.174 108.800 0.180 0.000 2.476 731 G HA2 -0.366 3.596 3.960 0.003 0.000 0.218 731 G HA3 -0.366 3.596 3.960 0.003 0.000 0.218 731 G C 1.476 176.398 174.900 0.036 0.000 1.164 731 G CA 0.953 46.120 45.100 0.112 0.000 0.768 731 G HN 0.661 nan 8.290 nan 0.000 0.560 732 W N 1.631 122.833 121.300 -0.164 0.000 2.318 732 W HA -0.105 4.556 4.660 0.002 0.000 0.313 732 W C 2.528 178.804 176.519 -0.405 0.000 1.221 732 W CA 1.979 58.972 57.345 -0.586 0.000 1.266 732 W CB -0.152 28.817 29.460 -0.818 0.000 1.150 732 W HN 0.181 nan 8.180 nan 0.000 0.496 733 K N -0.289 119.834 120.400 -0.461 0.000 2.296 733 K HA -0.089 4.233 4.320 0.003 0.000 0.200 733 K C 1.865 178.194 176.600 -0.451 0.000 1.048 733 K CA 0.855 56.783 56.287 -0.599 0.000 0.966 733 K CB -0.165 32.142 32.500 -0.322 0.000 0.754 733 K HN -0.064 nan 8.250 nan 0.000 0.466 734 K N -0.194 119.983 120.400 -0.373 0.000 2.360 734 K HA -0.061 4.261 4.320 0.003 0.000 0.201 734 K C 1.304 177.814 176.600 -0.150 0.000 1.046 734 K CA 1.145 57.286 56.287 -0.244 0.000 0.945 734 K CB -0.092 32.277 32.500 -0.219 0.000 0.750 734 K HN 0.431 nan 8.250 nan 0.000 0.464 735 G N 1.056 109.665 108.800 -0.318 0.000 2.157 735 G HA2 -0.245 3.717 3.960 0.003 0.000 0.239 735 G HA3 -0.245 3.717 3.960 0.003 0.000 0.239 735 G C 0.145 174.880 174.900 -0.275 0.000 0.982 735 G CA -0.034 44.806 45.100 -0.433 0.000 0.650 735 G HN 0.210 nan 8.290 nan 0.000 0.527 736 L N -0.183 121.051 121.223 0.018 0.000 2.573 736 L HA 0.051 4.393 4.340 0.003 0.000 0.290 736 L C 1.950 178.946 176.870 0.210 0.000 1.247 736 L CA 0.897 55.860 54.840 0.205 0.000 0.876 736 L CB 0.287 42.474 42.059 0.214 0.000 1.123 736 L HN 0.248 nan 8.230 nan 0.000 0.505 737 K N 0.706 121.225 120.400 0.197 0.000 2.067 737 K HA 0.035 4.357 4.320 0.003 0.000 0.203 737 K C 0.437 177.120 176.600 0.137 0.000 1.048 737 K CA 0.814 57.189 56.287 0.147 0.000 0.954 737 K CB 0.065 32.627 32.500 0.103 0.000 0.737 737 K HN 0.537 nan 8.250 nan 0.000 0.444 738 T N 0.712 115.321 114.554 0.093 0.000 2.781 738 T HA 0.200 4.552 4.350 0.003 0.000 0.305 738 T C 0.798 175.544 174.700 0.077 0.000 1.001 738 T CA -0.545 61.575 62.100 0.033 0.000 0.950 738 T CB 1.489 70.342 68.868 -0.025 0.000 0.955 738 T HN 0.356 nan 8.240 nan 0.000 0.471 739 G N 2.887 111.753 108.800 0.110 0.000 2.453 739 G HA2 0.182 4.144 3.960 0.003 0.000 0.215 739 G HA3 0.182 4.144 3.960 0.003 0.000 0.215 739 G C 0.320 175.348 174.900 0.213 0.000 1.147 739 G CA 0.218 45.490 45.100 0.287 0.000 0.802 739 G HN 0.564 nan 8.290 nan 0.000 0.535 740 M N -1.069 118.621 119.600 0.150 0.000 2.322 740 M HA 0.407 4.889 4.480 0.003 0.000 0.285 740 M C -0.939 175.461 176.300 0.167 0.000 1.119 740 M CA -0.904 54.497 55.300 0.167 0.000 0.953 740 M CB 1.809 34.551 32.600 0.237 0.000 1.701 740 M HN 0.073 nan 8.290 nan 0.000 0.479 741 Y N 4.062 124.331 120.300 -0.052 0.000 2.926 741 Y HA 0.379 4.931 4.550 0.003 0.000 0.207 741 Y C -0.705 175.098 175.900 -0.162 0.000 0.927 741 Y CA 0.447 58.390 58.100 -0.262 0.000 1.055 741 Y CB -0.328 38.008 38.460 -0.206 0.000 1.056 741 Y HN 0.595 nan 8.280 nan 0.000 0.462 742 Y N 0.995 121.012 120.300 -0.473 0.000 2.300 742 Y HA 0.298 4.850 4.550 0.003 0.000 0.328 742 Y C 0.014 175.812 175.900 -0.169 0.000 1.270 742 Y CA -0.373 57.572 58.100 -0.259 0.000 1.352 742 Y CB 0.655 38.876 38.460 -0.398 0.000 1.286 742 Y HN 0.163 nan 8.280 nan 0.000 0.536 743 L N 4.786 126.057 121.223 0.080 0.000 2.264 743 L HA 0.455 4.798 4.340 0.003 0.000 0.287 743 L C -0.883 175.977 176.870 -0.017 0.000 1.039 743 L CA -0.548 54.285 54.840 -0.012 0.000 0.829 743 L CB 0.040 42.116 42.059 0.029 0.000 1.211 743 L HN 0.674 nan 8.230 nan 0.000 0.427 744 R N 3.507 123.888 120.500 -0.199 0.000 2.312 744 R HA 0.515 4.857 4.340 0.003 0.000 0.311 744 R C -0.379 176.041 176.300 0.199 0.000 1.004 744 R CA -0.477 55.573 56.100 -0.083 0.000 0.902 744 R CB 1.991 32.084 30.300 -0.345 0.000 1.073 744 R HN 0.544 nan 8.270 nan 0.000 0.457 745 T N 0.629 115.380 114.554 0.329 0.000 2.572 745 T HA 0.350 4.702 4.350 0.003 0.000 0.274 745 T C -1.267 173.539 174.700 0.176 0.000 0.949 745 T CA -0.189 62.115 62.100 0.339 0.000 1.126 745 T CB 1.032 70.003 68.868 0.172 0.000 1.478 745 T HN 0.659 nan 8.240 nan 0.000 0.492 746 Q N 0.000 119.829 119.800 0.048 0.000 2.315 746 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 746 Q CA 0.000 55.759 55.803 -0.074 0.000 1.022 746 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 746 Q HN 0.000 nan 8.270 nan 0.000 0.481