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 3dl9_1_B DATA FIRST_RESID 39 DATA SEQUENCE FPPGPPGLPF IGNIYSLAAS SELPHVYMRK QSQVYGEIFS LDLGGISTVV DATA SEQUENCE LNGYDVVKEC LVHQSEIFAD RPCLPLFMKM TKMGGLLNSR YGRGWVDHRR DATA SEQUENCE LAVNSFRYFG YGQKSFESKI LEETKFFNDA IETYKGRPFD FKQLITNAVS DATA SEQUENCE NITNLIIFGE RFTYEDTDFQ HMIELFSENV ELAASASVFL YNAFPWIGIL DATA SEQUENCE PFGKHQQLFR NAAVVYDFLS RLIEKASVNR KPQLPQHFVD AYLDEMDQGK DATA SEQUENCE NDPSSTFSKE NLIFSVGELI IAGTETTTNV LRWAILFMAL YPNIQGQVQK DATA SEQUENCE EIDLIMGPNG KPSWDDKCKM PYTEAVLHEV LRFCNIVPLG IFHATSEDAV DATA SEQUENCE VRGYSIPKGT TVITNLYSVH FDEKYWRDPE VFHPERFLDS SGYFAKKEAL DATA SEQUENCE VPFSLGRRHC LGEHLARMEM FLFFTALLQR FHLHFPHELV PDLKPRLGMT DATA SEQUENCE LQPQPYLICA ERRHHHH 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.795 175.800 -0.008 0.000 0.967 39 F CA 0.000 58.049 58.000 0.082 0.000 1.383 39 F CB 0.000 39.016 39.000 0.026 0.000 1.145 40 P HA 0.230 nan 4.420 nan 0.000 0.267 40 P C -2.603 174.449 177.300 -0.413 0.000 1.200 40 P CA -0.677 61.824 63.100 -0.998 0.000 0.772 40 P CB -0.141 30.915 31.700 -1.074 0.000 0.855 41 P HA 0.416 nan 4.420 nan 0.000 0.277 41 P C -0.294 176.910 177.300 -0.161 0.000 1.271 41 P CA -0.046 63.040 63.100 -0.023 0.000 0.795 41 P CB 1.096 32.901 31.700 0.174 0.000 1.101 42 G N -0.989 107.605 108.800 -0.342 0.000 2.495 42 G HA2 0.460 4.427 3.960 0.011 0.000 0.294 42 G HA3 0.460 4.427 3.960 0.011 0.000 0.294 42 G C -3.262 171.108 174.900 -0.883 0.000 1.397 42 G CA -0.959 43.645 45.100 -0.826 0.000 0.790 42 G HN 0.345 nan 8.290 nan 0.000 0.486 43 P HA 0.254 nan 4.420 nan 0.000 0.268 43 P C -2.453 174.808 177.300 -0.066 0.000 1.204 43 P CA -0.787 62.157 63.100 -0.261 0.000 0.768 43 P CB 0.422 32.053 31.700 -0.116 0.000 0.842 44 P HA 0.191 nan 4.420 nan 0.000 0.271 44 P C 0.201 177.521 177.300 0.033 0.000 1.216 44 P CA 0.321 63.438 63.100 0.028 0.000 0.776 44 P CB 0.836 32.563 31.700 0.044 0.000 0.881 45 G N 1.674 110.487 108.800 0.021 0.000 3.108 45 G HA2 0.584 4.551 3.960 0.011 0.000 0.268 45 G HA3 0.584 4.551 3.960 0.011 0.000 0.268 45 G C -0.738 174.162 174.900 -0.001 0.000 1.361 45 G CA -1.024 44.091 45.100 0.025 0.000 1.047 45 G HN 0.414 nan 8.290 nan 0.000 0.540 46 L N 1.793 123.016 121.223 -0.000 0.000 2.453 46 L HA 0.300 4.646 4.340 0.011 0.000 0.261 46 L C -1.567 175.247 176.870 -0.093 0.000 1.179 46 L CA -1.476 53.340 54.840 -0.040 0.000 0.813 46 L CB 1.071 43.119 42.059 -0.018 0.000 1.110 46 L HN 0.301 nan 8.230 nan 0.000 0.466 47 P HA 0.058 nan 4.420 nan 0.000 0.268 47 P C 0.133 177.164 177.300 -0.450 0.000 1.205 47 P CA 0.185 62.980 63.100 -0.509 0.000 0.771 47 P CB 0.616 31.785 31.700 -0.884 0.000 0.858 48 F N -0.623 119.390 119.950 0.105 0.000 2.540 48 F HA -0.381 4.152 4.527 0.010 0.000 0.722 48 F C 2.046 178.020 175.800 0.291 0.000 0.486 48 F CA 1.205 59.315 58.000 0.184 0.000 0.756 48 F CB -1.817 37.242 39.000 0.098 0.000 1.620 48 F HN 0.317 nan 8.300 nan 0.000 0.271 49 I N 0.250 121.074 120.570 0.423 0.000 2.676 49 I HA 0.385 4.561 4.170 0.011 0.000 0.259 49 I C 1.674 177.917 176.117 0.210 0.000 1.194 49 I CA 1.152 62.670 61.300 0.362 0.000 1.473 49 I CB -0.966 37.217 38.000 0.305 0.000 1.096 49 I HN 0.771 nan 8.210 nan 0.000 0.443 50 G N 2.782 111.664 108.800 0.137 0.000 2.583 50 G HA2 -0.411 3.556 3.960 0.011 0.000 0.292 50 G HA3 -0.411 3.556 3.960 0.011 0.000 0.292 50 G C 0.224 175.158 174.900 0.057 0.000 1.203 50 G CA 0.825 45.968 45.100 0.071 0.000 0.987 50 G HN 0.585 nan 8.290 nan 0.000 0.554 51 N N 0.739 119.452 118.700 0.022 0.000 2.398 51 N HA 0.301 5.047 4.740 0.011 0.000 0.188 51 N C 2.144 177.583 175.510 -0.118 0.000 1.122 51 N CA 0.526 53.568 53.050 -0.013 0.000 0.866 51 N CB 0.110 38.610 38.487 0.023 0.000 0.970 51 N HN 0.522 nan 8.380 nan 0.000 0.462 52 I N 0.006 120.519 120.570 -0.095 0.000 2.185 52 I HA -0.372 3.805 4.170 0.011 0.000 0.246 52 I C 1.263 177.165 176.117 -0.358 0.000 1.088 52 I CA 1.580 62.723 61.300 -0.262 0.000 1.347 52 I CB -0.184 37.761 38.000 -0.092 0.000 1.041 52 I HN 0.251 nan 8.210 nan 0.000 0.415 53 Y N -0.013 120.191 120.300 -0.160 0.000 2.365 53 Y HA -0.076 4.480 4.550 0.010 0.000 0.293 53 Y C 2.801 178.580 175.900 -0.201 0.000 1.119 53 Y CA 0.921 58.941 58.100 -0.134 0.000 1.203 53 Y CB -0.369 38.056 38.460 -0.057 0.000 1.026 53 Y HN 0.048 nan 8.280 nan 0.000 0.549 54 S N 0.213 115.821 115.700 -0.152 0.000 2.368 54 S HA -0.170 4.307 4.470 0.011 0.000 0.225 54 S C 1.961 176.120 174.600 -0.735 0.000 1.030 54 S CA 1.286 59.290 58.200 -0.327 0.000 0.999 54 S CB -0.626 62.430 63.200 -0.240 0.000 0.844 54 S HN 0.320 nan 8.310 nan 0.000 0.459 55 L N 1.760 122.474 121.223 -0.848 0.000 1.961 55 L HA 0.061 4.408 4.340 0.011 0.000 0.210 55 L C 2.151 178.722 176.870 -0.498 0.000 1.072 55 L CA 2.238 56.558 54.840 -0.867 0.000 0.749 55 L CB -0.908 40.744 42.059 -0.678 0.000 0.889 55 L HN 0.248 nan 8.230 nan 0.000 0.432 56 A N -1.967 120.584 122.820 -0.449 0.000 2.267 56 A HA 0.612 4.939 4.320 0.011 0.000 0.213 56 A C 1.589 179.064 177.584 -0.183 0.000 1.192 56 A CA 0.581 52.468 52.037 -0.250 0.000 0.851 56 A CB -0.343 18.549 19.000 -0.180 0.000 0.881 56 A HN 0.523 nan 8.150 nan 0.000 0.494 57 A N -0.103 122.590 122.820 -0.212 0.000 2.624 57 A HA 0.522 4.848 4.320 0.011 0.000 0.287 57 A C 0.795 178.351 177.584 -0.047 0.000 1.087 57 A CA 0.571 52.544 52.037 -0.107 0.000 0.964 57 A CB -0.395 18.547 19.000 -0.098 0.000 1.231 57 A HN 0.550 nan 8.150 nan 0.000 0.551 58 S N -0.597 115.052 115.700 -0.084 0.000 2.745 58 S HA 0.496 4.972 4.470 0.011 0.000 0.292 58 S C 1.247 175.822 174.600 -0.042 0.000 1.127 58 S CA 0.296 58.466 58.200 -0.050 0.000 1.007 58 S CB 1.112 64.275 63.200 -0.062 0.000 1.165 58 S HN 0.757 nan 8.310 nan 0.000 0.544 59 S N -1.082 114.603 115.700 -0.025 0.000 2.446 59 S HA 0.174 4.650 4.470 0.011 0.000 0.225 59 S C 0.839 175.417 174.600 -0.037 0.000 1.016 59 S CA 0.505 58.691 58.200 -0.022 0.000 0.943 59 S CB -1.265 61.930 63.200 -0.009 0.000 0.786 59 S HN 1.189 nan 8.310 nan 0.000 0.508 60 E N 1.996 122.172 120.200 -0.040 0.000 2.324 60 E HA 0.529 4.885 4.350 0.011 0.000 0.271 60 E C -0.132 176.398 176.600 -0.115 0.000 1.028 60 E CA -0.403 55.957 56.400 -0.066 0.000 0.890 60 E CB -0.164 29.526 29.700 -0.017 0.000 1.004 60 E HN 0.559 nan 8.360 nan 0.000 0.431 61 L N 3.683 124.785 121.223 -0.201 0.000 2.452 61 L HA 0.187 4.533 4.340 0.011 0.000 0.267 61 L C -1.223 175.452 176.870 -0.325 0.000 1.188 61 L CA -1.521 53.169 54.840 -0.251 0.000 0.821 61 L CB 1.131 43.023 42.059 -0.278 0.000 1.102 61 L HN 0.466 nan 8.230 nan 0.000 0.470 62 P HA -0.247 nan 4.420 nan 0.000 0.215 62 P C 1.375 178.665 177.300 -0.017 0.000 1.163 62 P CA 1.722 64.799 63.100 -0.039 0.000 0.894 62 P CB -0.219 31.533 31.700 0.088 0.000 0.791 63 H N -1.604 117.441 119.070 -0.041 0.000 2.421 63 H HA -0.013 4.550 4.556 0.010 0.000 0.298 63 H C 1.688 176.925 175.328 -0.152 0.000 1.087 63 H CA 1.090 57.081 56.048 -0.095 0.000 1.330 63 H CB -1.384 28.221 29.762 -0.262 0.000 1.388 63 H HN -0.006 nan 8.280 nan 0.000 0.526 64 V N 1.306 120.797 119.914 -0.705 0.000 2.283 64 V HA -0.253 3.873 4.120 0.011 0.000 0.243 64 V C 2.559 178.597 176.094 -0.094 0.000 1.039 64 V CA 1.743 63.812 62.300 -0.384 0.000 1.016 64 V CB -1.126 30.424 31.823 -0.454 0.000 0.650 64 V HN 0.354 nan 8.190 nan 0.000 0.449 65 Y N 0.749 120.937 120.300 -0.186 0.000 2.069 65 Y HA -0.358 4.198 4.550 0.010 0.000 0.278 65 Y C 2.471 178.360 175.900 -0.018 0.000 1.175 65 Y CA 2.334 60.380 58.100 -0.089 0.000 1.134 65 Y CB -0.358 38.049 38.460 -0.090 0.000 0.965 65 Y HN 0.162 nan 8.280 nan 0.000 0.498 66 M N -0.452 119.195 119.600 0.079 0.000 2.213 66 M HA -0.198 4.288 4.480 0.011 0.000 0.263 66 M C 2.427 178.795 176.300 0.112 0.000 1.062 66 M CA 1.903 57.299 55.300 0.160 0.000 1.105 66 M CB -0.292 32.502 32.600 0.324 0.000 1.385 66 M HN 0.226 nan 8.290 nan 0.000 0.417 67 R N 0.704 121.265 120.500 0.100 0.000 2.090 67 R HA -0.080 4.267 4.340 0.011 0.000 0.228 67 R C 1.956 178.255 176.300 -0.002 0.000 1.110 67 R CA 1.153 57.323 56.100 0.116 0.000 0.973 67 R CB 0.119 30.550 30.300 0.219 0.000 0.869 67 R HN 0.269 nan 8.270 nan 0.000 0.440 68 K N -0.076 120.276 120.400 -0.080 0.000 2.097 68 K HA -0.123 4.204 4.320 0.011 0.000 0.205 68 K C 2.025 178.486 176.600 -0.232 0.000 1.050 68 K CA 0.983 57.191 56.287 -0.130 0.000 0.938 68 K CB 0.037 32.461 32.500 -0.126 0.000 0.718 68 K HN 0.204 nan 8.250 nan 0.000 0.442 69 Q N 0.346 119.895 119.800 -0.418 0.000 2.230 69 Q HA -0.077 4.270 4.340 0.011 0.000 0.202 69 Q C 2.163 177.805 176.000 -0.597 0.000 0.963 69 Q CA 1.461 56.906 55.803 -0.596 0.000 0.866 69 Q CB -0.114 27.954 28.738 -1.116 0.000 0.931 69 Q HN 0.360 nan 8.270 nan 0.000 0.452 70 S N -0.191 115.281 115.700 -0.380 0.000 2.428 70 S HA -0.116 4.360 4.470 0.011 0.000 0.230 70 S C 1.742 176.314 174.600 -0.046 0.000 1.014 70 S CA 0.607 58.753 58.200 -0.089 0.000 0.957 70 S CB -0.041 63.254 63.200 0.158 0.000 0.784 70 S HN 0.294 nan 8.310 nan 0.000 0.499 71 Q N 0.223 119.979 119.800 -0.072 0.000 2.436 71 Q HA 0.123 4.469 4.340 0.011 0.000 0.209 71 Q C 1.740 177.676 176.000 -0.108 0.000 0.965 71 Q CA 0.999 56.767 55.803 -0.058 0.000 0.910 71 Q CB 0.022 28.734 28.738 -0.043 0.000 0.980 71 Q HN 0.538 nan 8.270 nan 0.000 0.491 72 V N -1.718 118.090 119.914 -0.176 0.000 2.806 72 V HA -0.053 4.073 4.120 0.011 0.000 0.239 72 V C 0.735 176.583 176.094 -0.410 0.000 1.113 72 V CA 0.936 63.043 62.300 -0.321 0.000 1.137 72 V CB 0.008 31.570 31.823 -0.434 0.000 0.865 72 V HN 0.266 nan 8.190 nan 0.000 0.482 73 Y N 0.689 120.875 120.300 -0.191 0.000 2.449 73 Y HA 0.573 5.130 4.550 0.011 0.000 0.254 73 Y C 1.329 177.215 175.900 -0.024 0.000 1.140 73 Y CA 0.505 58.533 58.100 -0.120 0.000 1.272 73 Y CB 0.565 38.913 38.460 -0.187 0.000 1.114 73 Y HN 0.353 nan 8.280 nan 0.000 0.525 74 G N 0.488 109.347 108.800 0.098 0.000 2.549 74 G HA2 -0.217 3.750 3.960 0.011 0.000 0.404 74 G HA3 -0.217 3.750 3.960 0.011 0.000 0.404 74 G C 0.345 175.355 174.900 0.185 0.000 1.292 74 G CA -0.150 45.024 45.100 0.124 0.000 0.935 74 G HN 0.208 nan 8.290 nan 0.000 0.512 75 E N -0.805 119.488 120.200 0.155 0.000 2.047 75 E HA 0.008 4.365 4.350 0.011 0.000 0.191 75 E C 1.478 178.154 176.600 0.126 0.000 0.987 75 E CA 1.179 57.664 56.400 0.141 0.000 0.799 75 E CB 0.389 30.146 29.700 0.095 0.000 0.752 75 E HN 0.488 nan 8.360 nan 0.000 0.449 76 I N 1.409 122.027 120.570 0.081 0.000 2.312 76 I HA 0.234 4.410 4.170 0.011 0.000 0.290 76 I C -0.950 175.124 176.117 -0.071 0.000 1.008 76 I CA -0.738 60.529 61.300 -0.055 0.000 1.226 76 I CB 0.199 38.148 38.000 -0.084 0.000 1.371 76 I HN -0.118 nan 8.210 nan 0.000 0.468 77 F N 5.102 124.919 119.950 -0.221 0.000 2.675 77 F HA 0.821 5.355 4.527 0.012 0.000 0.324 77 F C -0.782 174.823 175.800 -0.325 0.000 1.106 77 F CA -0.807 57.019 58.000 -0.291 0.000 0.970 77 F CB 0.986 39.864 39.000 -0.203 0.000 1.385 77 F HN 0.371 nan 8.300 nan 0.000 0.489 78 S N 1.270 116.868 115.700 -0.169 0.000 2.607 78 S HA 0.872 5.348 4.470 0.011 0.000 0.303 78 S C -1.337 173.256 174.600 -0.012 0.000 1.086 78 S CA -0.730 57.342 58.200 -0.212 0.000 0.995 78 S CB 1.797 64.876 63.200 -0.202 0.000 1.084 78 S HN 0.851 nan 8.310 nan 0.000 0.507 79 L N 1.050 122.263 121.223 -0.016 0.000 2.422 79 L HA 0.511 4.858 4.340 0.011 0.000 0.264 79 L C -1.531 175.359 176.870 0.033 0.000 0.984 79 L CA -0.732 54.126 54.840 0.030 0.000 0.819 79 L CB 2.334 44.401 42.059 0.014 0.000 1.330 79 L HN 0.783 nan 8.230 nan 0.000 0.410 80 D N 2.978 123.395 120.400 0.029 0.000 2.412 80 D HA 0.375 5.021 4.640 0.011 0.000 0.224 80 D C -0.809 175.488 176.300 -0.006 0.000 1.093 80 D CA -0.093 53.919 54.000 0.020 0.000 0.850 80 D CB 0.839 41.657 40.800 0.030 0.000 1.046 80 D HN 0.293 nan 8.370 nan 0.000 0.507 81 L N 4.313 125.520 121.223 -0.027 0.000 2.417 81 L HA 0.415 4.761 4.340 0.011 0.000 0.258 81 L C 1.257 178.080 176.870 -0.079 0.000 1.088 81 L CA -0.788 54.022 54.840 -0.050 0.000 0.975 81 L CB 0.787 42.831 42.059 -0.025 0.000 1.341 81 L HN 0.782 nan 8.230 nan 0.000 0.431 82 G N 1.218 109.989 108.800 -0.047 0.000 2.305 82 G HA2 -0.186 3.780 3.960 0.011 0.000 0.287 82 G HA3 -0.186 3.780 3.960 0.011 0.000 0.287 82 G C 0.947 175.746 174.900 -0.169 0.000 1.036 82 G CA 0.605 45.634 45.100 -0.118 0.000 0.887 82 G HN 1.066 nan 8.290 nan 0.000 0.505 83 G N -1.705 107.078 108.800 -0.029 0.000 2.194 83 G HA2 -0.221 3.745 3.960 0.011 0.000 0.236 83 G HA3 -0.221 3.745 3.960 0.011 0.000 0.236 83 G C 0.375 175.244 174.900 -0.051 0.000 0.987 83 G CA 0.180 45.275 45.100 -0.008 0.000 0.635 83 G HN 1.330 nan 8.290 nan 0.000 0.520 84 I N 2.174 122.698 120.570 -0.077 0.000 2.325 84 I HA 0.566 4.743 4.170 0.011 0.000 0.291 84 I C 1.157 177.259 176.117 -0.026 0.000 1.019 84 I CA 0.242 61.507 61.300 -0.059 0.000 1.302 84 I CB 1.344 39.305 38.000 -0.065 0.000 1.401 84 I HN 0.302 nan 8.210 nan 0.000 0.485 85 S N 4.973 120.658 115.700 -0.025 0.000 2.516 85 S HA 0.447 4.924 4.470 0.011 0.000 0.282 85 S C 0.317 174.978 174.600 0.101 0.000 1.286 85 S CA 0.070 58.287 58.200 0.029 0.000 1.066 85 S CB 0.057 63.196 63.200 -0.101 0.000 0.884 85 S HN 0.629 nan 8.310 nan 0.000 0.491 86 T N 2.936 117.567 114.554 0.129 0.000 2.937 86 T HA 0.557 4.913 4.350 0.011 0.000 0.297 86 T C -0.047 174.610 174.700 -0.071 0.000 0.991 86 T CA -0.466 61.636 62.100 0.004 0.000 0.990 86 T CB 1.001 69.819 68.868 -0.083 0.000 0.991 86 T HN 0.999 nan 8.240 nan 0.000 0.440 87 V N 1.299 121.127 119.914 -0.143 0.000 2.617 87 V HA 0.918 5.045 4.120 0.011 0.000 0.298 87 V C -0.407 175.459 176.094 -0.379 0.000 1.048 87 V CA -0.698 61.410 62.300 -0.320 0.000 0.964 87 V CB 1.487 33.127 31.823 -0.305 0.000 1.004 87 V HN 0.614 nan 8.190 nan 0.000 0.466 88 V N 5.291 124.834 119.914 -0.619 0.000 2.448 88 V HA 0.477 4.603 4.120 0.011 0.000 0.295 88 V C -0.069 175.750 176.094 -0.459 0.000 1.025 88 V CA -0.518 61.414 62.300 -0.613 0.000 0.859 88 V CB 1.381 32.593 31.823 -1.018 0.000 0.988 88 V HN 0.837 nan 8.190 nan 0.000 0.431 89 L N 5.307 126.387 121.223 -0.239 0.000 2.289 89 L HA 0.583 4.930 4.340 0.011 0.000 0.285 89 L C 0.023 176.859 176.870 -0.055 0.000 1.049 89 L CA -0.199 54.554 54.840 -0.145 0.000 0.804 89 L CB 0.776 42.746 42.059 -0.148 0.000 1.195 89 L HN 0.649 nan 8.230 nan 0.000 0.428 90 N N 2.197 120.902 118.700 0.008 0.000 2.238 90 N HA 0.597 5.343 4.740 0.011 0.000 0.302 90 N C -0.171 175.391 175.510 0.086 0.000 1.072 90 N CA -0.228 52.870 53.050 0.080 0.000 0.792 90 N CB 2.574 41.159 38.487 0.164 0.000 1.425 90 N HN 0.787 nan 8.380 nan 0.000 0.478 91 G N 0.539 109.406 108.800 0.111 0.000 2.787 91 G HA2 -0.338 3.629 3.960 0.011 0.000 0.685 91 G HA3 -0.338 3.629 3.960 0.011 0.000 0.685 91 G C 0.106 175.093 174.900 0.146 0.000 1.437 91 G CA -0.107 45.089 45.100 0.160 0.000 0.872 91 G HN 0.647 nan 8.290 nan 0.000 0.566 92 Y N 0.714 121.034 120.300 0.035 0.000 2.200 92 Y HA -0.059 4.498 4.550 0.012 0.000 0.290 92 Y C 2.557 178.422 175.900 -0.059 0.000 1.137 92 Y CA 2.634 60.684 58.100 -0.083 0.000 1.163 92 Y CB -0.074 38.180 38.460 -0.342 0.000 0.988 92 Y HN 0.569 nan 8.280 nan 0.000 0.518 93 D N -0.581 119.779 120.400 -0.066 0.000 2.097 93 D HA -0.161 4.486 4.640 0.011 0.000 0.195 93 D C 2.369 178.567 176.300 -0.170 0.000 0.989 93 D CA 1.851 55.767 54.000 -0.139 0.000 0.827 93 D CB -0.487 40.345 40.800 0.053 0.000 0.966 93 D HN 0.335 nan 8.370 nan 0.000 0.456 94 V N 0.953 120.805 119.914 -0.102 0.000 2.379 94 V HA -0.151 3.975 4.120 0.011 0.000 0.245 94 V C 2.727 178.697 176.094 -0.206 0.000 1.044 94 V CA 0.762 62.991 62.300 -0.119 0.000 1.036 94 V CB -0.448 31.338 31.823 -0.062 0.000 0.664 94 V HN 0.024 nan 8.190 nan 0.000 0.453 95 V N 0.265 120.060 119.914 -0.199 0.000 2.332 95 V HA -0.314 3.812 4.120 0.011 0.000 0.248 95 V C 2.453 178.351 176.094 -0.327 0.000 1.055 95 V CA 2.433 64.592 62.300 -0.235 0.000 1.038 95 V CB -0.719 31.023 31.823 -0.135 0.000 0.651 95 V HN 0.553 nan 8.190 nan 0.000 0.450 96 K N 0.136 120.277 120.400 -0.431 0.000 2.026 96 K HA -0.272 4.055 4.320 0.011 0.000 0.208 96 K C 2.236 178.588 176.600 -0.413 0.000 1.048 96 K CA 1.916 57.896 56.287 -0.512 0.000 0.929 96 K CB -0.140 31.900 32.500 -0.767 0.000 0.713 96 K HN 0.435 nan 8.250 nan 0.000 0.439 97 E N 0.696 120.749 120.200 -0.246 0.000 2.070 97 E HA -0.206 4.151 4.350 0.011 0.000 0.197 97 E C 1.758 178.211 176.600 -0.244 0.000 1.004 97 E CA 2.107 58.462 56.400 -0.075 0.000 0.805 97 E CB -0.491 29.166 29.700 -0.072 0.000 0.744 97 E HN 0.429 nan 8.360 nan 0.000 0.451 98 C N -0.372 118.638 119.300 -0.483 0.000 2.544 98 C HA 0.150 4.616 4.460 0.011 0.000 0.280 98 C C 2.720 177.289 174.990 -0.701 0.000 1.295 98 C CA 0.314 58.755 59.018 -0.961 0.000 1.702 98 C CB -1.033 25.829 27.740 -1.463 0.000 2.090 98 C HN 0.425 nan 8.230 nan 0.000 0.493 99 L N 0.539 121.460 121.223 -0.503 0.000 2.109 99 L HA -0.051 4.295 4.340 0.011 0.000 0.207 99 L C 2.365 179.104 176.870 -0.218 0.000 1.086 99 L CA 1.157 55.804 54.840 -0.321 0.000 0.760 99 L CB -0.573 41.312 42.059 -0.290 0.000 0.910 99 L HN 0.254 nan 8.230 nan 0.000 0.437 100 V N -1.242 118.499 119.914 -0.288 0.000 2.391 100 V HA -0.144 3.982 4.120 0.011 0.000 0.237 100 V C 2.102 178.057 176.094 -0.231 0.000 1.046 100 V CA 1.108 63.234 62.300 -0.290 0.000 1.053 100 V CB -0.663 30.887 31.823 -0.456 0.000 0.704 100 V HN 0.345 nan 8.190 nan 0.000 0.475 101 H N 0.064 119.072 119.070 -0.102 0.000 2.462 101 H HA 0.023 4.585 4.556 0.010 0.000 0.292 101 H C 1.356 176.665 175.328 -0.032 0.000 1.049 101 H CA 0.992 57.002 56.048 -0.063 0.000 1.334 101 H CB 0.201 29.918 29.762 -0.076 0.000 1.404 101 H HN 0.435 nan 8.280 nan 0.000 0.544 102 Q N 0.525 120.355 119.800 0.049 0.000 2.211 102 Q HA 0.090 4.436 4.340 0.011 0.000 0.301 102 Q C 1.236 177.318 176.000 0.136 0.000 0.884 102 Q CA 0.068 55.941 55.803 0.117 0.000 1.115 102 Q CB 1.002 29.860 28.738 0.200 0.000 1.217 102 Q HN 0.426 nan 8.270 nan 0.000 0.451 103 S N 0.220 115.940 115.700 0.035 0.000 2.402 103 S HA -0.222 4.255 4.470 0.011 0.000 0.233 103 S C 1.506 176.073 174.600 -0.054 0.000 1.030 103 S CA 1.168 59.362 58.200 -0.010 0.000 1.003 103 S CB 0.015 63.202 63.200 -0.021 0.000 0.813 103 S HN 0.316 nan 8.310 nan 0.000 0.477 104 E N 1.264 121.457 120.200 -0.012 0.000 2.216 104 E HA 0.148 4.504 4.350 0.011 0.000 0.192 104 E C 2.021 178.568 176.600 -0.087 0.000 0.988 104 E CA 0.698 57.062 56.400 -0.059 0.000 0.834 104 E CB -0.376 29.368 29.700 0.073 0.000 0.772 104 E HN 0.695 nan 8.360 nan 0.000 0.479 105 I N -0.656 119.908 120.570 -0.009 0.000 2.480 105 I HA -0.113 4.064 4.170 0.011 0.000 0.251 105 I C 1.289 177.237 176.117 -0.281 0.000 1.124 105 I CA 0.688 61.914 61.300 -0.122 0.000 1.444 105 I CB -0.095 37.823 38.000 -0.137 0.000 1.098 105 I HN -0.097 nan 8.210 nan 0.000 0.428 106 F N 0.839 120.705 119.950 -0.140 0.000 2.692 106 F HA 0.312 4.848 4.527 0.015 0.000 0.303 106 F C 2.025 177.754 175.800 -0.118 0.000 1.114 106 F CA -0.031 57.894 58.000 -0.125 0.000 1.361 106 F CB -0.257 38.648 39.000 -0.159 0.000 1.063 106 F HN -0.067 nan 8.300 nan 0.000 0.550 107 A N -1.299 121.390 122.820 -0.217 0.000 2.251 107 A HA 0.020 4.346 4.320 0.011 0.000 0.209 107 A C 0.810 178.184 177.584 -0.350 0.000 1.187 107 A CA 0.216 51.973 52.037 -0.467 0.000 0.823 107 A CB -0.374 17.747 19.000 -1.464 0.000 0.846 107 A HN 0.126 nan 8.150 nan 0.000 0.486 108 D N -0.011 120.295 120.400 -0.156 0.000 2.388 108 D HA 0.377 5.023 4.640 0.011 0.000 0.254 108 D C -0.019 176.245 176.300 -0.060 0.000 1.111 108 D CA -0.263 53.691 54.000 -0.076 0.000 0.993 108 D CB 0.658 41.441 40.800 -0.028 0.000 1.118 108 D HN -0.014 nan 8.370 nan 0.000 0.502 109 R N 1.229 121.702 120.500 -0.045 0.000 2.589 109 R HA 0.456 4.803 4.340 0.011 0.000 0.293 109 R C -2.214 174.127 176.300 0.069 0.000 0.963 109 R CA -1.917 54.172 56.100 -0.019 0.000 0.905 109 R CB 1.245 31.500 30.300 -0.075 0.000 1.144 109 R HN 0.357 nan 8.270 nan 0.000 0.459 110 P HA 0.156 nan 4.420 nan 0.000 0.275 110 P C -0.241 177.188 177.300 0.215 0.000 1.227 110 P CA -0.366 62.838 63.100 0.172 0.000 0.781 110 P CB 0.674 32.508 31.700 0.223 0.000 0.906 111 C N 4.157 123.531 119.300 0.124 0.000 3.057 111 C HA 0.230 4.697 4.460 0.011 0.000 0.563 111 C C 1.086 176.105 174.990 0.048 0.000 1.129 111 C CA -0.403 58.676 59.018 0.102 0.000 1.284 111 C CB -2.492 25.280 27.740 0.053 0.000 1.532 111 C HN 0.403 nan 8.230 nan 0.000 0.631 112 L N 2.471 123.711 121.223 0.029 0.000 2.416 112 L HA 0.183 4.529 4.340 0.011 0.000 0.272 112 L C -1.062 175.715 176.870 -0.154 0.000 1.161 112 L CA -1.287 53.453 54.840 -0.168 0.000 0.845 112 L CB 0.412 42.193 42.059 -0.463 0.000 1.119 112 L HN 0.130 nan 8.230 nan 0.000 0.464 113 P HA -0.255 nan 4.420 nan 0.000 0.218 113 P C 1.615 178.969 177.300 0.090 0.000 1.154 113 P CA 1.118 64.195 63.100 -0.038 0.000 0.872 113 P CB 0.189 31.788 31.700 -0.168 0.000 0.790 114 L N -1.458 119.785 121.223 0.034 0.000 2.012 114 L HA -0.157 4.189 4.340 0.011 0.000 0.210 114 L C 2.288 179.202 176.870 0.073 0.000 1.073 114 L CA 1.881 56.745 54.840 0.040 0.000 0.748 114 L CB -1.243 40.690 42.059 -0.209 0.000 0.891 114 L HN -0.072 nan 8.230 nan 0.000 0.431 115 F N -2.186 117.778 119.950 0.023 0.000 2.259 115 F HA -0.202 4.330 4.527 0.009 0.000 0.298 115 F C 2.379 178.143 175.800 -0.059 0.000 1.088 115 F CA 0.563 58.542 58.000 -0.035 0.000 1.358 115 F CB -0.257 38.721 39.000 -0.037 0.000 1.040 115 F HN 0.165 nan 8.300 nan 0.000 0.505 116 M N 1.079 120.759 119.600 0.134 0.000 2.099 116 M HA -0.184 4.302 4.480 0.011 0.000 0.262 116 M C 2.180 178.485 176.300 0.007 0.000 1.067 116 M CA 1.758 57.090 55.300 0.052 0.000 1.124 116 M CB -0.291 32.330 32.600 0.036 0.000 1.353 116 M HN -0.087 nan 8.290 nan 0.000 0.410 117 K N -0.721 119.692 120.400 0.021 0.000 2.057 117 K HA -0.158 4.169 4.320 0.011 0.000 0.207 117 K C 1.791 178.356 176.600 -0.058 0.000 1.049 117 K CA 1.515 57.785 56.287 -0.029 0.000 0.931 117 K CB 0.038 32.514 32.500 -0.039 0.000 0.714 117 K HN 0.257 nan 8.250 nan 0.000 0.440 118 M N 0.079 119.662 119.600 -0.028 0.000 2.098 118 M HA -0.060 4.426 4.480 0.011 0.000 0.262 118 M C 2.032 178.080 176.300 -0.419 0.000 1.072 118 M CA 2.000 57.242 55.300 -0.097 0.000 1.133 118 M CB -0.603 32.001 32.600 0.006 0.000 1.344 118 M HN 0.373 nan 8.290 nan 0.000 0.414 119 T N -4.297 109.961 114.554 -0.494 0.000 3.087 119 T HA 0.269 4.626 4.350 0.011 0.000 0.283 119 T C 0.415 174.850 174.700 -0.441 0.000 0.956 119 T CA -0.283 61.206 62.100 -1.019 0.000 0.894 119 T CB 0.240 68.649 68.868 -0.765 0.000 1.160 119 T HN 0.363 nan 8.240 nan 0.000 0.532 120 K N 2.349 122.642 120.400 -0.179 0.000 3.069 120 K HA -0.165 4.162 4.320 0.011 0.000 0.267 120 K C 0.151 176.744 176.600 -0.012 0.000 1.082 120 K CA 0.582 56.848 56.287 -0.036 0.000 0.782 120 K CB -1.665 30.854 32.500 0.033 0.000 1.230 120 K HN 0.403 nan 8.250 nan 0.000 0.488 121 M N -2.794 116.789 119.600 -0.028 0.000 2.393 121 M HA -0.220 4.267 4.480 0.011 0.000 0.201 121 M C 0.771 177.070 176.300 -0.001 0.000 0.403 121 M CA 1.696 56.993 55.300 -0.006 0.000 0.471 121 M CB -2.687 29.932 32.600 0.032 0.000 1.669 121 M HN 0.568 nan 8.290 nan 0.000 0.864 122 G N -1.085 107.708 108.800 -0.012 0.000 3.019 122 G HA2 0.748 4.714 3.960 0.011 0.000 0.152 122 G HA3 0.748 4.714 3.960 0.011 0.000 0.152 122 G C 0.829 175.724 174.900 -0.009 0.000 1.320 122 G CA 0.518 45.629 45.100 0.017 0.000 1.013 122 G HN 1.038 nan 8.290 nan 0.000 0.593 123 G N -0.772 108.027 108.800 -0.001 0.000 2.622 123 G HA2 -0.079 3.887 3.960 0.011 0.000 0.307 123 G HA3 -0.079 3.887 3.960 0.011 0.000 0.307 123 G C 0.735 175.544 174.900 -0.152 0.000 1.226 123 G CA 1.520 46.612 45.100 -0.013 0.000 0.997 123 G HN 1.676 nan 8.290 nan 0.000 0.551 124 L N -1.687 119.561 121.223 0.040 0.000 2.932 124 L HA 0.564 4.910 4.340 0.011 0.000 0.168 124 L C 2.363 179.331 176.870 0.164 0.000 1.125 124 L CA 1.556 56.463 54.840 0.112 0.000 0.868 124 L CB -0.778 41.352 42.059 0.119 0.000 1.496 124 L HN 0.771 nan 8.230 nan 0.000 0.519 125 L N 0.552 121.818 121.223 0.072 0.000 2.012 125 L HA -0.126 4.220 4.340 0.011 0.000 0.210 125 L C 0.842 177.668 176.870 -0.073 0.000 1.073 125 L CA 1.853 56.698 54.840 0.008 0.000 0.748 125 L CB -0.206 41.823 42.059 -0.049 0.000 0.891 125 L HN 0.430 nan 8.230 nan 0.000 0.431 126 N N -0.214 118.410 118.700 -0.128 0.000 2.273 126 N HA 0.077 4.823 4.740 0.011 0.000 0.231 126 N C -0.140 175.315 175.510 -0.092 0.000 1.134 126 N CA 0.056 52.973 53.050 -0.222 0.000 0.856 126 N CB 0.286 38.510 38.487 -0.438 0.000 1.068 126 N HN 0.188 nan 8.380 nan 0.000 0.510 127 S N 0.782 116.491 115.700 0.016 0.000 2.579 127 S HA 0.184 4.661 4.470 0.011 0.000 0.275 127 S C 0.547 175.171 174.600 0.041 0.000 1.345 127 S CA -0.434 57.807 58.200 0.069 0.000 1.031 127 S CB 0.667 63.997 63.200 0.217 0.000 0.892 127 S HN 0.103 nan 8.310 nan 0.000 0.529 128 R N 1.790 122.317 120.500 0.045 0.000 2.738 128 R HA 0.079 4.425 4.340 0.011 0.000 0.268 128 R C -0.559 175.764 176.300 0.038 0.000 1.062 128 R CA -0.148 55.973 56.100 0.034 0.000 1.158 128 R CB -0.196 30.128 30.300 0.040 0.000 1.046 128 R HN 0.732 nan 8.270 nan 0.000 0.493 129 Y N 0.970 121.177 120.300 -0.155 0.000 2.584 129 Y HA 0.336 4.891 4.550 0.008 0.000 0.351 129 Y C 0.505 176.378 175.900 -0.044 0.000 1.030 129 Y CA 0.957 58.914 58.100 -0.238 0.000 1.332 129 Y CB -0.023 38.261 38.460 -0.294 0.000 1.148 129 Y HN 0.747 nan 8.280 nan 0.000 0.528 130 G N 5.017 113.670 108.800 -0.244 0.000 2.494 130 G HA2 0.107 4.073 3.960 0.011 0.000 0.308 130 G HA3 0.107 4.073 3.960 0.011 0.000 0.308 130 G C -0.169 174.710 174.900 -0.035 0.000 1.263 130 G CA -0.463 44.550 45.100 -0.145 0.000 0.840 130 G HN 0.497 nan 8.290 nan 0.000 0.479 131 R N -0.549 119.945 120.500 -0.010 0.000 2.062 131 R HA 0.061 4.408 4.340 0.011 0.000 0.231 131 R C 2.530 178.845 176.300 0.024 0.000 1.136 131 R CA 2.491 58.594 56.100 0.006 0.000 0.948 131 R CB -1.006 29.290 30.300 -0.006 0.000 0.845 131 R HN 0.663 nan 8.270 nan 0.000 0.430 132 G N 0.461 109.281 108.800 0.035 0.000 2.556 132 G HA2 -0.365 3.602 3.960 0.011 0.000 0.220 132 G HA3 -0.365 3.602 3.960 0.011 0.000 0.220 132 G C 1.166 176.148 174.900 0.136 0.000 1.156 132 G CA 1.100 46.233 45.100 0.055 0.000 0.766 132 G HN 0.648 nan 8.290 nan 0.000 0.583 133 W N 0.914 122.195 121.300 -0.032 0.000 2.354 133 W HA -0.096 4.571 4.660 0.011 0.000 0.315 133 W C 2.592 179.129 176.519 0.031 0.000 1.206 133 W CA 2.096 59.442 57.345 0.003 0.000 1.290 133 W CB -0.557 28.901 29.460 -0.003 0.000 1.152 133 W HN 0.046 nan 8.180 nan 0.000 0.489 134 V N 1.324 121.257 119.914 0.032 0.000 2.332 134 V HA -0.334 3.792 4.120 0.011 0.000 0.248 134 V C 2.067 178.025 176.094 -0.227 0.000 1.055 134 V CA 2.427 64.601 62.300 -0.210 0.000 1.038 134 V CB -1.006 30.828 31.823 0.018 0.000 0.651 134 V HN 0.114 nan 8.190 nan 0.000 0.450 135 D N -0.979 119.331 120.400 -0.149 0.000 2.117 135 D HA -0.154 4.492 4.640 0.011 0.000 0.197 135 D C 2.112 178.273 176.300 -0.232 0.000 0.987 135 D CA 1.581 55.461 54.000 -0.201 0.000 0.829 135 D CB -0.261 40.274 40.800 -0.442 0.000 0.961 135 D HN 0.574 nan 8.370 nan 0.000 0.460 136 H N -0.385 118.518 119.070 -0.278 0.000 2.372 136 H HA 0.058 4.620 4.556 0.010 0.000 0.301 136 H C 2.011 177.273 175.328 -0.110 0.000 1.065 136 H CA 1.174 57.166 56.048 -0.094 0.000 1.364 136 H CB 0.128 29.873 29.762 -0.029 0.000 1.406 136 H HN -0.093 nan 8.280 nan 0.000 0.521 137 R N 1.128 121.447 120.500 -0.301 0.000 2.083 137 R HA -0.102 4.244 4.340 0.011 0.000 0.237 137 R C 2.282 178.443 176.300 -0.231 0.000 1.137 137 R CA 1.653 57.479 56.100 -0.458 0.000 0.951 137 R CB -0.166 29.421 30.300 -1.188 0.000 0.851 137 R HN 0.188 nan 8.270 nan 0.000 0.434 138 R N -0.454 119.926 120.500 -0.198 0.000 2.092 138 R HA -0.066 4.280 4.340 0.011 0.000 0.231 138 R C 2.095 178.401 176.300 0.010 0.000 1.119 138 R CA 1.297 57.348 56.100 -0.083 0.000 0.970 138 R CB -0.417 29.839 30.300 -0.074 0.000 0.864 138 R HN 0.296 nan 8.270 nan 0.000 0.440 139 L N 0.415 121.673 121.223 0.058 0.000 2.079 139 L HA -0.078 4.269 4.340 0.011 0.000 0.210 139 L C 2.025 179.084 176.870 0.314 0.000 1.081 139 L CA 2.125 57.044 54.840 0.132 0.000 0.752 139 L CB -0.612 41.524 42.059 0.128 0.000 0.896 139 L HN 0.232 nan 8.230 nan 0.000 0.433 140 A N -1.303 121.712 122.820 0.324 0.000 1.854 140 A HA -0.078 4.249 4.320 0.011 0.000 0.214 140 A C 2.228 179.929 177.584 0.195 0.000 1.192 140 A CA 1.673 53.906 52.037 0.326 0.000 0.611 140 A CB -1.078 17.953 19.000 0.051 0.000 0.832 140 A HN 0.244 nan 8.150 nan 0.000 0.442 141 V N 1.388 121.337 119.914 0.057 0.000 2.252 141 V HA -0.329 3.798 4.120 0.011 0.000 0.249 141 V C 2.366 178.542 176.094 0.136 0.000 1.056 141 V CA 2.355 64.692 62.300 0.062 0.000 1.022 141 V CB -1.128 30.709 31.823 0.022 0.000 0.641 141 V HN 0.562 nan 8.190 nan 0.000 0.445 142 N N 0.269 119.033 118.700 0.108 0.000 2.069 142 N HA -0.146 4.600 4.740 0.011 0.000 0.191 142 N C 2.045 177.621 175.510 0.110 0.000 1.031 142 N CA 1.902 54.993 53.050 0.068 0.000 0.852 142 N CB -0.572 37.915 38.487 0.001 0.000 1.018 142 N HN 0.420 nan 8.380 nan 0.000 0.423 143 S N 0.076 115.945 115.700 0.283 0.000 2.423 143 S HA 0.030 4.506 4.470 0.011 0.000 0.231 143 S C 1.507 176.325 174.600 0.364 0.000 1.014 143 S CA 0.504 58.990 58.200 0.477 0.000 0.965 143 S CB -0.194 63.496 63.200 0.817 0.000 0.785 143 S HN 0.224 nan 8.310 nan 0.000 0.495 144 F N 1.417 121.379 119.950 0.020 0.000 2.293 144 F HA 0.206 4.740 4.527 0.011 0.000 0.297 144 F C 2.336 177.703 175.800 -0.722 0.000 1.089 144 F CA 0.338 58.217 58.000 -0.202 0.000 1.377 144 F CB -0.265 38.704 39.000 -0.051 0.000 1.051 144 F HN 0.036 nan 8.300 nan 0.000 0.511 145 R N -1.202 119.058 120.500 -0.401 0.000 2.055 145 R HA -0.189 4.157 4.340 0.011 0.000 0.228 145 R C 2.238 178.285 176.300 -0.421 0.000 1.143 145 R CA 1.502 57.262 56.100 -0.567 0.000 0.945 145 R CB -0.722 29.508 30.300 -0.116 0.000 0.841 145 R HN 0.251 nan 8.270 nan 0.000 0.429 146 Y N -0.272 119.778 120.300 -0.416 0.000 2.200 146 Y HA -0.129 4.427 4.550 0.011 0.000 0.290 146 Y C 1.321 176.850 175.900 -0.618 0.000 1.137 146 Y CA 1.716 59.499 58.100 -0.529 0.000 1.163 146 Y CB 0.030 38.075 38.460 -0.692 0.000 0.988 146 Y HN 0.038 nan 8.280 nan 0.000 0.518 147 F N -1.144 118.728 119.950 -0.129 0.000 2.776 147 F HA 0.256 4.789 4.527 0.010 0.000 0.300 147 F C 1.696 177.243 175.800 -0.423 0.000 1.116 147 F CA 0.283 58.162 58.000 -0.202 0.000 1.375 147 F CB -0.028 38.920 39.000 -0.087 0.000 1.109 147 F HN 0.030 nan 8.300 nan 0.000 0.585 148 G N -0.475 107.960 108.800 -0.607 0.000 3.306 148 G HA2 0.048 4.015 3.960 0.011 0.000 0.202 148 G HA3 0.048 4.015 3.960 0.011 0.000 0.202 148 G C 0.503 174.625 174.900 -1.297 0.000 1.673 148 G CA 0.010 44.277 45.100 -1.387 0.000 0.776 148 G HN 0.251 nan 8.290 nan 0.000 0.740 149 Y N 0.729 120.554 120.300 -0.792 0.000 2.574 149 Y HA 0.197 4.753 4.550 0.010 0.000 0.294 149 Y C 2.362 178.221 175.900 -0.070 0.000 1.142 149 Y CA 0.257 58.219 58.100 -0.230 0.000 1.314 149 Y CB -0.978 37.482 38.460 -0.001 0.000 0.991 149 Y HN 0.242 nan 8.280 nan 0.000 0.555 150 G N 0.201 108.876 108.800 -0.208 0.000 2.471 150 G HA2 -0.107 3.860 3.960 0.011 0.000 0.219 150 G HA3 -0.107 3.860 3.960 0.011 0.000 0.219 150 G C 0.588 175.434 174.900 -0.089 0.000 1.125 150 G CA -0.016 45.028 45.100 -0.093 0.000 0.775 150 G HN 0.444 nan 8.290 nan 0.000 0.548 151 Q N -0.730 119.005 119.800 -0.108 0.000 2.259 151 Q HA 0.486 4.833 4.340 0.011 0.000 0.249 151 Q C 1.499 177.539 176.000 0.067 0.000 0.914 151 Q CA 0.010 55.783 55.803 -0.051 0.000 0.904 151 Q CB 1.346 30.053 28.738 -0.052 0.000 1.213 151 Q HN 0.210 nan 8.270 nan 0.000 0.428 152 K N 0.714 121.141 120.400 0.045 0.000 2.147 152 K HA -0.127 4.199 4.320 0.011 0.000 0.205 152 K C 1.791 178.445 176.600 0.090 0.000 1.049 152 K CA 2.050 58.379 56.287 0.069 0.000 0.936 152 K CB -0.609 31.915 32.500 0.039 0.000 0.722 152 K HN 0.724 nan 8.250 nan 0.000 0.446 153 S N -1.171 114.581 115.700 0.088 0.000 2.593 153 S HA 0.119 4.595 4.470 0.011 0.000 0.217 153 S C 1.695 176.354 174.600 0.099 0.000 0.966 153 S CA 0.341 58.586 58.200 0.076 0.000 0.914 153 S CB -0.448 62.783 63.200 0.051 0.000 0.776 153 S HN 0.455 nan 8.310 nan 0.000 0.523 154 F N 2.985 122.944 119.950 0.015 0.000 2.113 154 F HA 0.030 4.563 4.527 0.011 0.000 0.297 154 F C 2.384 178.199 175.800 0.025 0.000 1.103 154 F CA 1.762 59.772 58.000 0.018 0.000 1.248 154 F CB -0.407 38.605 39.000 0.021 0.000 0.999 154 F HN 0.318 nan 8.300 nan 0.000 0.475 155 E N -0.084 120.140 120.200 0.040 0.000 2.160 155 E HA -0.220 4.136 4.350 0.011 0.000 0.195 155 E C 2.118 178.644 176.600 -0.123 0.000 0.991 155 E CA 1.472 57.842 56.400 -0.051 0.000 0.810 155 E CB -0.172 29.583 29.700 0.092 0.000 0.742 155 E HN 0.536 nan 8.360 nan 0.000 0.466 156 S N 0.286 115.938 115.700 -0.080 0.000 2.423 156 S HA -0.115 4.362 4.470 0.011 0.000 0.231 156 S C 1.744 176.268 174.600 -0.126 0.000 1.014 156 S CA 0.906 59.061 58.200 -0.076 0.000 0.965 156 S CB -0.109 63.071 63.200 -0.032 0.000 0.785 156 S HN 0.193 nan 8.310 nan 0.000 0.495 157 K N 1.126 121.403 120.400 -0.204 0.000 2.103 157 K HA 0.192 4.518 4.320 0.011 0.000 0.204 157 K C 1.973 178.418 176.600 -0.258 0.000 1.052 157 K CA 1.231 57.383 56.287 -0.224 0.000 0.945 157 K CB -0.391 31.937 32.500 -0.286 0.000 0.722 157 K HN 0.383 nan 8.250 nan 0.000 0.443 158 I N 0.762 121.094 120.570 -0.398 0.000 2.226 158 I HA -0.292 3.885 4.170 0.011 0.000 0.245 158 I C 1.917 177.870 176.117 -0.272 0.000 1.100 158 I CA 1.064 62.166 61.300 -0.330 0.000 1.374 158 I CB -0.224 37.568 38.000 -0.347 0.000 1.057 158 I HN 0.066 nan 8.210 nan 0.000 0.413 159 L N 0.492 121.594 121.223 -0.202 0.000 2.093 159 L HA -0.182 4.164 4.340 0.011 0.000 0.208 159 L C 2.407 179.218 176.870 -0.098 0.000 1.085 159 L CA 1.701 56.453 54.840 -0.146 0.000 0.755 159 L CB -0.630 41.374 42.059 -0.092 0.000 0.904 159 L HN 0.182 nan 8.230 nan 0.000 0.435 160 E N -0.834 119.317 120.200 -0.082 0.000 2.118 160 E HA -0.281 4.076 4.350 0.011 0.000 0.195 160 E C 2.050 178.676 176.600 0.044 0.000 0.992 160 E CA 1.215 57.568 56.400 -0.078 0.000 0.804 160 E CB 0.001 29.686 29.700 -0.025 0.000 0.741 160 E HN 0.355 nan 8.360 nan 0.000 0.458 161 E N 0.024 120.326 120.200 0.170 0.000 2.106 161 E HA -0.143 4.214 4.350 0.011 0.000 0.192 161 E C 2.095 178.966 176.600 0.451 0.000 0.984 161 E CA 1.812 58.459 56.400 0.410 0.000 0.806 161 E CB -0.226 29.691 29.700 0.361 0.000 0.750 161 E HN 0.348 nan 8.360 nan 0.000 0.458 162 T N -1.391 113.262 114.554 0.165 0.000 2.833 162 T HA -0.159 4.197 4.350 0.011 0.000 0.269 162 T C 1.916 176.815 174.700 0.332 0.000 1.054 162 T CA 1.408 63.667 62.100 0.266 0.000 1.135 162 T CB -0.187 68.669 68.868 -0.021 0.000 0.869 162 T HN 0.074 nan 8.240 nan 0.000 0.466 163 K N 0.149 120.626 120.400 0.129 0.000 2.031 163 K HA 0.015 4.341 4.320 0.011 0.000 0.205 163 K C 2.007 178.643 176.600 0.059 0.000 1.049 163 K CA 1.128 57.423 56.287 0.012 0.000 0.939 163 K CB -0.343 32.042 32.500 -0.191 0.000 0.717 163 K HN 0.435 nan 8.250 nan 0.000 0.438 164 F N 0.258 120.294 119.950 0.142 0.000 2.126 164 F HA -0.247 4.286 4.527 0.011 0.000 0.299 164 F C 2.256 178.246 175.800 0.317 0.000 1.096 164 F CA 1.140 59.189 58.000 0.082 0.000 1.255 164 F CB -0.409 38.519 39.000 -0.121 0.000 0.997 164 F HN 0.101 nan 8.300 nan 0.000 0.479 165 F N 1.600 121.873 119.950 0.538 0.000 2.051 165 F HA -0.235 4.299 4.527 0.011 0.000 0.296 165 F C 2.278 178.280 175.800 0.338 0.000 1.122 165 F CA 1.776 60.072 58.000 0.493 0.000 1.201 165 F CB -0.849 38.458 39.000 0.512 0.000 0.978 165 F HN -0.157 nan 8.300 nan 0.000 0.472 166 N N 0.706 119.552 118.700 0.243 0.000 2.166 166 N HA -0.165 4.581 4.740 0.011 0.000 0.186 166 N C 1.435 177.062 175.510 0.195 0.000 1.019 166 N CA 1.503 54.680 53.050 0.211 0.000 0.856 166 N CB -0.684 38.031 38.487 0.380 0.000 0.993 166 N HN 0.358 nan 8.380 nan 0.000 0.426 167 D N 0.847 121.337 120.400 0.151 0.000 2.117 167 D HA -0.053 4.593 4.640 0.011 0.000 0.197 167 D C 1.823 178.156 176.300 0.054 0.000 0.987 167 D CA 1.095 55.153 54.000 0.097 0.000 0.829 167 D CB -0.296 40.543 40.800 0.065 0.000 0.961 167 D HN 0.230 nan 8.370 nan 0.000 0.460 168 A N 0.564 123.424 122.820 0.066 0.000 1.933 168 A HA -0.120 4.206 4.320 0.011 0.000 0.218 168 A C 2.358 179.867 177.584 -0.124 0.000 1.175 168 A CA 0.809 52.848 52.037 0.004 0.000 0.628 168 A CB -0.636 18.454 19.000 0.150 0.000 0.814 168 A HN 0.204 nan 8.150 nan 0.000 0.444 169 I N -0.635 119.813 120.570 -0.203 0.000 2.226 169 I HA -0.215 3.961 4.170 0.011 0.000 0.245 169 I C 2.522 178.562 176.117 -0.128 0.000 1.100 169 I CA 1.747 62.864 61.300 -0.306 0.000 1.374 169 I CB -0.317 37.291 38.000 -0.654 0.000 1.057 169 I HN 0.351 nan 8.210 nan 0.000 0.413 170 E N 1.178 121.403 120.200 0.041 0.000 2.204 170 E HA -0.208 4.148 4.350 0.011 0.000 0.195 170 E C 2.078 178.676 176.600 -0.004 0.000 0.990 170 E CA 1.873 58.358 56.400 0.141 0.000 0.821 170 E CB -0.417 29.408 29.700 0.208 0.000 0.750 170 E HN 0.539 nan 8.360 nan 0.000 0.477 171 T N -2.103 112.384 114.554 -0.112 0.000 2.897 171 T HA -0.208 4.148 4.350 0.011 0.000 0.271 171 T C 1.624 176.109 174.700 -0.358 0.000 1.084 171 T CA 1.223 63.181 62.100 -0.236 0.000 1.123 171 T CB -0.683 67.990 68.868 -0.324 0.000 0.865 171 T HN 0.273 nan 8.240 nan 0.000 0.496 172 Y N 1.669 121.811 120.300 -0.265 0.000 2.509 172 Y HA 0.176 4.732 4.550 0.011 0.000 0.293 172 Y C 1.123 176.955 175.900 -0.113 0.000 1.133 172 Y CA 0.299 58.241 58.100 -0.264 0.000 1.283 172 Y CB -0.008 38.168 38.460 -0.473 0.000 1.001 172 Y HN 0.059 nan 8.280 nan 0.000 0.555 173 K N 0.011 120.437 120.400 0.044 0.000 3.148 173 K HA -0.252 4.074 4.320 0.011 0.000 0.267 173 K C 1.102 177.753 176.600 0.085 0.000 0.996 173 K CA 0.868 57.183 56.287 0.047 0.000 0.737 173 K CB -2.142 30.363 32.500 0.008 0.000 1.308 173 K HN 0.721 nan 8.250 nan 0.000 0.470 174 G N -0.432 108.441 108.800 0.123 0.000 2.234 174 G HA2 -0.391 3.575 3.960 0.011 0.000 0.260 174 G HA3 -0.391 3.575 3.960 0.011 0.000 0.260 174 G C 0.302 175.266 174.900 0.107 0.000 0.987 174 G CA 0.642 45.814 45.100 0.121 0.000 0.625 174 G HN 0.438 nan 8.290 nan 0.000 0.532 175 R N 1.613 122.188 120.500 0.124 0.000 2.679 175 R HA 0.344 4.690 4.340 0.011 0.000 0.268 175 R C -1.977 174.408 176.300 0.142 0.000 1.044 175 R CA -0.660 55.511 56.100 0.118 0.000 1.105 175 R CB 0.268 30.650 30.300 0.137 0.000 0.989 175 R HN 0.232 nan 8.270 nan 0.000 0.447 176 P HA 0.135 nan 4.420 nan 0.000 0.274 176 P C -1.015 176.353 177.300 0.114 0.000 1.231 176 P CA 0.079 63.199 63.100 0.033 0.000 0.790 176 P CB 0.500 32.175 31.700 -0.041 0.000 0.951 177 F N -1.535 118.278 119.950 -0.227 0.000 2.858 177 F HA 0.491 5.024 4.527 0.011 0.000 0.319 177 F C -1.698 173.980 175.800 -0.204 0.000 1.166 177 F CA -1.198 56.616 58.000 -0.309 0.000 0.899 177 F CB 0.828 39.382 39.000 -0.744 0.000 1.332 177 F HN 0.057 nan 8.300 nan 0.000 0.461 178 D N 1.167 121.424 120.400 -0.239 0.000 2.274 178 D HA 0.284 4.930 4.640 0.011 0.000 0.239 178 D C 0.180 176.360 176.300 -0.200 0.000 1.104 178 D CA -0.219 53.596 54.000 -0.309 0.000 0.840 178 D CB 0.910 41.590 40.800 -0.199 0.000 1.100 178 D HN 0.582 nan 8.370 nan 0.000 0.477 179 F N 2.366 121.949 119.950 -0.612 0.000 2.604 179 F HA -0.044 4.490 4.527 0.010 0.000 0.298 179 F C 2.453 178.176 175.800 -0.128 0.000 1.131 179 F CA 0.160 57.966 58.000 -0.323 0.000 1.457 179 F CB 0.314 39.115 39.000 -0.330 0.000 1.095 179 F HN 0.358 nan 8.300 nan 0.000 0.574 180 K N 0.506 120.885 120.400 -0.034 0.000 2.044 180 K HA -0.324 4.002 4.320 0.011 0.000 0.210 180 K C 2.196 178.779 176.600 -0.029 0.000 1.049 180 K CA 1.946 58.203 56.287 -0.051 0.000 0.927 180 K CB -0.161 32.279 32.500 -0.101 0.000 0.713 180 K HN 0.111 nan 8.250 nan 0.000 0.443 181 Q N 0.839 120.623 119.800 -0.026 0.000 2.050 181 Q HA -0.098 4.248 4.340 0.011 0.000 0.202 181 Q C 1.998 177.956 176.000 -0.068 0.000 0.980 181 Q CA 1.657 57.438 55.803 -0.036 0.000 0.840 181 Q CB -0.207 28.519 28.738 -0.020 0.000 0.898 181 Q HN 0.417 nan 8.270 nan 0.000 0.424 182 L N -0.548 120.651 121.223 -0.039 0.000 2.056 182 L HA -0.134 4.213 4.340 0.011 0.000 0.207 182 L C 2.327 179.229 176.870 0.055 0.000 1.078 182 L CA 0.963 55.774 54.840 -0.049 0.000 0.749 182 L CB -0.388 41.681 42.059 0.015 0.000 0.901 182 L HN 0.276 nan 8.230 nan 0.000 0.433 183 I N -0.643 120.001 120.570 0.123 0.000 2.226 183 I HA -0.278 3.898 4.170 0.011 0.000 0.245 183 I C 2.468 178.456 176.117 -0.214 0.000 1.100 183 I CA 1.485 62.720 61.300 -0.108 0.000 1.374 183 I CB -0.522 37.461 38.000 -0.028 0.000 1.057 183 I HN 0.280 nan 8.210 nan 0.000 0.413 184 T N 0.750 115.235 114.554 -0.114 0.000 2.708 184 T HA -0.136 4.220 4.350 0.011 0.000 0.266 184 T C 1.698 176.355 174.700 -0.070 0.000 1.037 184 T CA 1.513 63.561 62.100 -0.087 0.000 1.146 184 T CB -0.374 68.463 68.868 -0.052 0.000 0.865 184 T HN 0.293 nan 8.240 nan 0.000 0.435 185 N N 1.880 120.508 118.700 -0.120 0.000 2.018 185 N HA -0.089 4.657 4.740 0.011 0.000 0.196 185 N C 2.201 177.673 175.510 -0.063 0.000 1.043 185 N CA 1.621 54.592 53.050 -0.132 0.000 0.856 185 N CB -0.983 37.181 38.487 -0.539 0.000 1.042 185 N HN 0.436 nan 8.380 nan 0.000 0.423 186 A N 0.972 123.696 122.820 -0.161 0.000 1.873 186 A HA -0.146 4.180 4.320 0.011 0.000 0.218 186 A C 2.604 180.134 177.584 -0.091 0.000 1.193 186 A CA 2.063 54.074 52.037 -0.043 0.000 0.629 186 A CB -1.057 17.703 19.000 -0.400 0.000 0.826 186 A HN 0.132 nan 8.150 nan 0.000 0.447 187 V N 0.969 120.707 119.914 -0.293 0.000 2.295 187 V HA -0.252 3.874 4.120 0.011 0.000 0.246 187 V C 2.983 179.098 176.094 0.036 0.000 1.049 187 V CA 2.451 64.645 62.300 -0.176 0.000 1.024 187 V CB -1.026 30.663 31.823 -0.223 0.000 0.648 187 V HN 0.806 nan 8.190 nan 0.000 0.447 188 S N 0.504 116.248 115.700 0.073 0.000 2.382 188 S HA -0.243 4.233 4.470 0.011 0.000 0.228 188 S C 1.828 176.540 174.600 0.186 0.000 1.027 188 S CA 1.584 59.896 58.200 0.187 0.000 0.991 188 S CB -0.697 62.697 63.200 0.323 0.000 0.823 188 S HN 0.568 nan 8.310 nan 0.000 0.469 189 N N 1.876 120.662 118.700 0.143 0.000 2.149 189 N HA -0.015 4.731 4.740 0.011 0.000 0.188 189 N C 1.558 177.114 175.510 0.077 0.000 1.019 189 N CA 1.190 54.286 53.050 0.077 0.000 0.857 189 N CB -0.526 38.024 38.487 0.105 0.000 0.997 189 N HN 0.338 nan 8.380 nan 0.000 0.426 190 I N 0.824 121.479 120.570 0.143 0.000 2.264 190 I HA -0.192 3.984 4.170 0.011 0.000 0.248 190 I C 1.992 178.211 176.117 0.170 0.000 1.111 190 I CA 1.250 62.648 61.300 0.164 0.000 1.382 190 I CB -1.601 36.540 38.000 0.235 0.000 1.060 190 I HN 0.104 nan 8.210 nan 0.000 0.418 191 T N 1.283 115.923 114.554 0.142 0.000 2.857 191 T HA -0.069 4.288 4.350 0.011 0.000 0.266 191 T C 1.699 176.392 174.700 -0.012 0.000 1.048 191 T CA 0.958 63.104 62.100 0.076 0.000 1.139 191 T CB -0.182 68.776 68.868 0.151 0.000 0.874 191 T HN 0.282 nan 8.240 nan 0.000 0.455 192 N N 1.581 120.319 118.700 0.064 0.000 2.205 192 N HA -0.015 4.732 4.740 0.011 0.000 0.186 192 N C 1.824 177.297 175.510 -0.062 0.000 1.015 192 N CA 0.759 53.849 53.050 0.067 0.000 0.862 192 N CB -0.500 37.971 38.487 -0.027 0.000 0.986 192 N HN 0.375 nan 8.380 nan 0.000 0.429 193 L N 0.676 121.872 121.223 -0.045 0.000 2.042 193 L HA -0.121 4.225 4.340 0.011 0.000 0.210 193 L C 2.145 178.995 176.870 -0.032 0.000 1.076 193 L CA 1.016 55.855 54.840 -0.001 0.000 0.749 193 L CB -0.332 41.801 42.059 0.123 0.000 0.893 193 L HN 0.127 nan 8.230 nan 0.000 0.432 194 I N -0.756 119.734 120.570 -0.133 0.000 2.406 194 I HA -0.227 3.950 4.170 0.011 0.000 0.249 194 I C 2.303 178.230 176.117 -0.316 0.000 1.122 194 I CA 1.297 62.428 61.300 -0.282 0.000 1.431 194 I CB -0.068 37.513 38.000 -0.699 0.000 1.087 194 I HN 0.180 nan 8.210 nan 0.000 0.424 195 I N -0.279 120.047 120.570 -0.407 0.000 2.400 195 I HA -0.166 4.010 4.170 0.011 0.000 0.248 195 I C 1.529 177.181 176.117 -0.775 0.000 1.109 195 I CA 1.400 62.348 61.300 -0.588 0.000 1.425 195 I CB 0.044 37.498 38.000 -0.911 0.000 1.094 195 I HN 0.060 nan 8.210 nan 0.000 0.425 196 F N 0.081 119.871 119.950 -0.265 0.000 2.682 196 F HA 0.387 4.921 4.527 0.011 0.000 0.308 196 F C 1.686 177.309 175.800 -0.294 0.000 1.093 196 F CA 0.101 57.842 58.000 -0.431 0.000 1.244 196 F CB -0.089 38.817 39.000 -0.155 0.000 1.052 196 F HN 0.094 nan 8.300 nan 0.000 0.573 197 G N 1.214 110.020 108.800 0.011 0.000 2.153 197 G HA2 -0.270 3.697 3.960 0.011 0.000 0.252 197 G HA3 -0.270 3.697 3.960 0.011 0.000 0.252 197 G C 0.005 174.920 174.900 0.024 0.000 0.994 197 G CA 0.572 45.740 45.100 0.113 0.000 0.698 197 G HN 0.525 nan 8.290 nan 0.000 0.521 198 E N -1.542 118.605 120.200 -0.088 0.000 2.388 198 E HA 0.546 4.902 4.350 0.011 0.000 0.281 198 E C 0.022 176.332 176.600 -0.483 0.000 1.046 198 E CA -1.148 55.125 56.400 -0.212 0.000 0.825 198 E CB 0.754 30.341 29.700 -0.187 0.000 1.243 198 E HN 0.540 nan 8.360 nan 0.000 0.438 199 R N 0.882 121.131 120.500 -0.417 0.000 2.580 199 R HA 0.571 4.918 4.340 0.011 0.000 0.267 199 R C -1.028 174.831 176.300 -0.735 0.000 1.125 199 R CA -0.502 55.294 56.100 -0.507 0.000 1.188 199 R CB 0.559 30.715 30.300 -0.241 0.000 1.155 199 R HN 0.410 nan 8.270 nan 0.000 0.586 200 F N -0.336 119.497 119.950 -0.194 0.000 2.532 200 F HA 0.266 4.799 4.527 0.010 0.000 0.321 200 F C 0.747 176.456 175.800 -0.152 0.000 1.089 200 F CA -1.012 56.862 58.000 -0.211 0.000 0.926 200 F CB 2.261 41.054 39.000 -0.344 0.000 1.168 200 F HN 0.737 nan 8.300 nan 0.000 0.459 201 T N -1.490 113.081 114.554 0.027 0.000 2.734 201 T HA 0.045 4.402 4.350 0.011 0.000 0.314 201 T C 0.718 175.499 174.700 0.136 0.000 1.057 201 T CA -0.128 61.915 62.100 -0.094 0.000 1.047 201 T CB 0.382 69.183 68.868 -0.112 0.000 0.991 201 T HN 0.631 nan 8.240 nan 0.000 0.540 202 Y N -0.834 119.425 120.300 -0.068 0.000 2.578 202 Y HA 0.033 4.589 4.550 0.011 0.000 0.297 202 Y C 2.623 178.527 175.900 0.008 0.000 1.176 202 Y CA -0.228 57.870 58.100 -0.004 0.000 1.315 202 Y CB 0.052 38.517 38.460 0.008 0.000 1.031 202 Y HN 0.621 nan 8.280 nan 0.000 0.524 203 E N -0.638 119.640 120.200 0.129 0.000 2.474 203 E HA -0.081 4.276 4.350 0.011 0.000 0.194 203 E C 0.153 176.795 176.600 0.069 0.000 1.041 203 E CA 0.076 56.520 56.400 0.074 0.000 0.874 203 E CB -0.090 29.630 29.700 0.034 0.000 0.914 203 E HN 0.279 nan 8.360 nan 0.000 0.498 204 D N 1.739 122.195 120.400 0.092 0.000 2.597 204 D HA -0.026 4.620 4.640 0.011 0.000 0.228 204 D C 1.393 177.758 176.300 0.109 0.000 1.120 204 D CA 0.495 54.546 54.000 0.086 0.000 1.083 204 D CB -0.132 40.715 40.800 0.078 0.000 1.116 204 D HN 0.348 nan 8.370 nan 0.000 0.487 205 T N -1.189 113.409 114.554 0.074 0.000 2.929 205 T HA -0.176 4.181 4.350 0.011 0.000 0.271 205 T C 1.245 175.977 174.700 0.054 0.000 1.085 205 T CA 0.798 62.933 62.100 0.058 0.000 1.125 205 T CB 0.142 69.024 68.868 0.023 0.000 0.874 205 T HN 0.093 nan 8.240 nan 0.000 0.494 206 D N 0.484 120.924 120.400 0.066 0.000 2.103 206 D HA 0.025 4.671 4.640 0.011 0.000 0.199 206 D C 1.569 177.825 176.300 -0.073 0.000 0.978 206 D CA 0.712 54.746 54.000 0.057 0.000 0.829 206 D CB -0.580 40.332 40.800 0.185 0.000 0.981 206 D HN 0.460 nan 8.370 nan 0.000 0.464 207 F N 2.113 122.008 119.950 -0.092 0.000 2.134 207 F HA -0.192 4.341 4.527 0.011 0.000 0.299 207 F C 2.471 178.160 175.800 -0.185 0.000 1.097 207 F CA 1.516 59.405 58.000 -0.184 0.000 1.264 207 F CB -0.102 38.813 39.000 -0.141 0.000 1.001 207 F HN -0.040 nan 8.300 nan 0.000 0.479 208 Q N -1.401 118.453 119.800 0.090 0.000 2.167 208 Q HA -0.260 4.086 4.340 0.011 0.000 0.202 208 Q C 1.891 177.832 176.000 -0.098 0.000 0.970 208 Q CA 1.784 57.599 55.803 0.020 0.000 0.855 208 Q CB -1.102 27.694 28.738 0.096 0.000 0.911 208 Q HN 0.598 nan 8.270 nan 0.000 0.438 209 H N 1.162 120.113 119.070 -0.198 0.000 2.353 209 H HA -0.063 4.500 4.556 0.011 0.000 0.300 209 H C 2.126 177.265 175.328 -0.314 0.000 1.090 209 H CA 1.985 57.902 56.048 -0.218 0.000 1.327 209 H CB -0.083 29.564 29.762 -0.192 0.000 1.383 209 H HN 0.195 nan 8.280 nan 0.000 0.508 210 M N 0.125 119.372 119.600 -0.588 0.000 2.080 210 M HA -0.171 4.315 4.480 0.011 0.000 0.260 210 M C 1.747 177.791 176.300 -0.426 0.000 1.068 210 M CA 1.609 56.503 55.300 -0.677 0.000 1.109 210 M CB -0.369 31.564 32.600 -1.111 0.000 1.342 210 M HN 0.398 nan 8.290 nan 0.000 0.405 211 I N 0.568 120.885 120.570 -0.423 0.000 2.208 211 I HA -0.290 3.887 4.170 0.011 0.000 0.245 211 I C 2.404 178.436 176.117 -0.142 0.000 1.097 211 I CA 1.597 62.759 61.300 -0.230 0.000 1.363 211 I CB -1.414 36.453 38.000 -0.223 0.000 1.051 211 I HN 0.504 nan 8.210 nan 0.000 0.413 212 E N 1.047 121.130 120.200 -0.196 0.000 2.077 212 E HA -0.214 4.143 4.350 0.011 0.000 0.193 212 E C 2.442 178.936 176.600 -0.177 0.000 0.989 212 E CA 1.074 57.374 56.400 -0.166 0.000 0.800 212 E CB 0.052 29.649 29.700 -0.171 0.000 0.746 212 E HN 0.443 nan 8.360 nan 0.000 0.452 213 L N -0.177 120.879 121.223 -0.278 0.000 2.056 213 L HA -0.113 4.233 4.340 0.011 0.000 0.207 213 L C 2.485 179.305 176.870 -0.082 0.000 1.078 213 L CA 0.929 55.630 54.840 -0.231 0.000 0.749 213 L CB -0.459 41.397 42.059 -0.338 0.000 0.901 213 L HN 0.227 nan 8.230 nan 0.000 0.433 214 F N -0.092 119.738 119.950 -0.199 0.000 2.126 214 F HA -0.315 4.218 4.527 0.010 0.000 0.299 214 F C 2.925 178.659 175.800 -0.110 0.000 1.096 214 F CA 1.304 59.224 58.000 -0.132 0.000 1.255 214 F CB 0.124 39.045 39.000 -0.132 0.000 0.997 214 F HN 0.063 nan 8.300 nan 0.000 0.479 215 S N -0.018 115.744 115.700 0.103 0.000 2.368 215 S HA -0.214 4.262 4.470 0.011 0.000 0.224 215 S C 1.813 176.413 174.600 0.000 0.000 1.029 215 S CA 1.526 59.730 58.200 0.006 0.000 0.988 215 S CB -0.409 62.765 63.200 -0.044 0.000 0.838 215 S HN 0.471 nan 8.310 nan 0.000 0.462 216 E N 0.764 120.951 120.200 -0.020 0.000 2.070 216 E HA -0.196 4.161 4.350 0.011 0.000 0.197 216 E C 1.944 178.525 176.600 -0.032 0.000 1.004 216 E CA 1.535 57.911 56.400 -0.041 0.000 0.805 216 E CB -0.291 29.369 29.700 -0.068 0.000 0.744 216 E HN 0.488 nan 8.360 nan 0.000 0.451 217 N N 0.224 118.920 118.700 -0.007 0.000 2.149 217 N HA -0.138 4.609 4.740 0.011 0.000 0.188 217 N C 1.815 177.328 175.510 0.005 0.000 1.019 217 N CA 0.843 53.887 53.050 -0.010 0.000 0.857 217 N CB -0.364 38.137 38.487 0.024 0.000 0.997 217 N HN 0.016 nan 8.380 nan 0.000 0.426 218 V N 0.873 120.808 119.914 0.035 0.000 2.626 218 V HA -0.159 3.968 4.120 0.011 0.000 0.252 218 V C 2.247 178.324 176.094 -0.028 0.000 1.067 218 V CA 1.485 63.784 62.300 -0.002 0.000 1.081 218 V CB -0.433 31.378 31.823 -0.021 0.000 0.686 218 V HN 0.390 nan 8.190 nan 0.000 0.468 219 E N 0.277 120.461 120.200 -0.027 0.000 2.076 219 E HA -0.108 4.248 4.350 0.011 0.000 0.190 219 E C 2.201 178.776 176.600 -0.042 0.000 0.979 219 E CA 0.735 57.119 56.400 -0.027 0.000 0.807 219 E CB -0.079 29.607 29.700 -0.024 0.000 0.761 219 E HN 0.554 nan 8.360 nan 0.000 0.454 220 L N 0.726 121.911 121.223 -0.064 0.000 2.083 220 L HA -0.110 4.237 4.340 0.011 0.000 0.209 220 L C 2.629 179.426 176.870 -0.122 0.000 1.083 220 L CA 0.887 55.672 54.840 -0.092 0.000 0.752 220 L CB -0.507 41.476 42.059 -0.127 0.000 0.899 220 L HN 0.219 nan 8.230 nan 0.000 0.433 221 A N 0.113 122.857 122.820 -0.126 0.000 2.139 221 A HA -0.131 4.196 4.320 0.011 0.000 0.221 221 A C 2.270 179.706 177.584 -0.248 0.000 1.159 221 A CA 1.734 53.665 52.037 -0.177 0.000 0.662 221 A CB -0.487 18.447 19.000 -0.109 0.000 0.796 221 A HN 0.433 nan 8.150 nan 0.000 0.463 222 A N -0.243 122.497 122.820 -0.133 0.000 2.308 222 A HA 0.408 4.734 4.320 0.011 0.000 0.217 222 A C 1.342 178.980 177.584 0.090 0.000 1.216 222 A CA 0.679 52.698 52.037 -0.030 0.000 0.864 222 A CB -0.445 18.590 19.000 0.059 0.000 0.902 222 A HN 0.725 nan 8.150 nan 0.000 0.499 223 S N -0.989 114.708 115.700 -0.005 0.000 2.614 223 S HA 0.558 5.034 4.470 0.011 0.000 0.265 223 S C 1.324 175.996 174.600 0.119 0.000 1.303 223 S CA -0.034 58.191 58.200 0.042 0.000 1.000 223 S CB 1.329 64.523 63.200 -0.009 0.000 0.935 223 S HN 0.819 nan 8.310 nan 0.000 0.551 224 A N 2.004 124.841 122.820 0.028 0.000 1.883 224 A HA -0.042 4.284 4.320 0.011 0.000 0.217 224 A C 2.344 179.931 177.584 0.005 0.000 1.186 224 A CA 1.990 53.957 52.037 -0.117 0.000 0.624 224 A CB -1.748 16.960 19.000 -0.486 0.000 0.822 224 A HN 0.984 nan 8.150 nan 0.000 0.444 225 S N -0.248 115.486 115.700 0.056 0.000 2.402 225 S HA -0.147 4.330 4.470 0.011 0.000 0.233 225 S C 1.756 176.396 174.600 0.066 0.000 1.030 225 S CA 1.537 59.810 58.200 0.121 0.000 1.003 225 S CB -0.557 62.745 63.200 0.170 0.000 0.813 225 S HN 0.337 nan 8.310 nan 0.000 0.477 226 V N 0.762 120.672 119.914 -0.007 0.000 2.407 226 V HA -0.035 4.091 4.120 0.011 0.000 0.245 226 V C 1.887 177.915 176.094 -0.110 0.000 1.041 226 V CA 1.266 63.507 62.300 -0.098 0.000 1.040 226 V CB -0.862 30.825 31.823 -0.227 0.000 0.671 226 V HN 0.383 nan 8.190 nan 0.000 0.455 227 F N -0.344 119.566 119.950 -0.067 0.000 2.091 227 F HA -0.267 4.266 4.527 0.010 0.000 0.299 227 F C 2.231 177.956 175.800 -0.124 0.000 1.103 227 F CA 1.935 59.881 58.000 -0.091 0.000 1.228 227 F CB -0.570 38.364 39.000 -0.110 0.000 0.984 227 F HN 0.115 nan 8.300 nan 0.000 0.477 228 L N -0.637 120.659 121.223 0.122 0.000 2.012 228 L HA -0.266 4.081 4.340 0.011 0.000 0.210 228 L C 2.263 179.097 176.870 -0.060 0.000 1.073 228 L CA 1.750 56.640 54.840 0.084 0.000 0.748 228 L CB -1.156 41.034 42.059 0.219 0.000 0.891 228 L HN 0.274 nan 8.230 nan 0.000 0.431 229 Y N 0.116 120.300 120.300 -0.194 0.000 2.165 229 Y HA -0.299 4.258 4.550 0.011 0.000 0.286 229 Y C 2.435 178.172 175.900 -0.272 0.000 1.155 229 Y CA 2.137 60.062 58.100 -0.292 0.000 1.164 229 Y CB -0.326 37.935 38.460 -0.332 0.000 0.978 229 Y HN 0.335 nan 8.280 nan 0.000 0.513 230 N N 0.446 119.007 118.700 -0.232 0.000 2.142 230 N HA -0.163 4.583 4.740 0.011 0.000 0.186 230 N C 2.008 177.261 175.510 -0.428 0.000 1.023 230 N CA 1.414 54.275 53.050 -0.316 0.000 0.852 230 N CB -0.677 37.685 38.487 -0.208 0.000 0.998 230 N HN 0.536 nan 8.380 nan 0.000 0.424 231 A N 0.227 122.744 122.820 -0.505 0.000 1.902 231 A HA -0.039 4.287 4.320 0.011 0.000 0.217 231 A C 0.462 177.425 177.584 -1.035 0.000 1.181 231 A CA 1.064 52.588 52.037 -0.855 0.000 0.623 231 A CB -0.326 17.929 19.000 -1.243 0.000 0.818 231 A HN 0.284 nan 8.150 nan 0.000 0.443 232 F N -1.772 117.860 119.950 -0.530 0.000 2.769 232 F HA 0.331 4.864 4.527 0.011 0.000 0.358 232 F C -2.178 172.827 175.800 -1.324 0.000 1.285 232 F CA -1.740 55.643 58.000 -1.030 0.000 1.199 232 F CB 1.566 39.883 39.000 -1.139 0.000 1.558 232 F HN 0.007 nan 8.300 nan 0.000 0.583 233 P HA -0.150 nan 4.420 nan 0.000 0.225 233 P C 1.266 178.288 177.300 -0.463 0.000 1.148 233 P CA 1.235 63.751 63.100 -0.973 0.000 0.779 233 P CB -0.027 31.316 31.700 -0.596 0.000 0.780 234 W N 0.304 121.569 121.300 -0.059 0.000 3.180 234 W HA 0.213 4.878 4.660 0.009 0.000 0.254 234 W C 1.316 177.870 176.519 0.059 0.000 1.318 234 W CA -0.057 57.296 57.345 0.014 0.000 1.608 234 W CB -1.419 28.041 29.460 -0.001 0.000 1.124 234 W HN 0.034 nan 8.180 nan 0.000 0.694 235 I N -0.232 120.270 120.570 -0.113 0.000 2.756 235 I HA 0.152 4.329 4.170 0.011 0.000 0.262 235 I C 2.182 178.410 176.117 0.185 0.000 1.225 235 I CA 1.534 62.861 61.300 0.044 0.000 1.472 235 I CB -0.964 36.971 38.000 -0.109 0.000 1.094 235 I HN -0.122 nan 8.210 nan 0.000 0.454 236 G N 2.411 111.361 108.800 0.251 0.000 2.507 236 G HA2 -0.255 3.712 3.960 0.011 0.000 0.221 236 G HA3 -0.255 3.712 3.960 0.011 0.000 0.221 236 G C 1.541 176.622 174.900 0.302 0.000 1.119 236 G CA 1.409 46.764 45.100 0.426 0.000 0.751 236 G HN 0.562 nan 8.290 nan 0.000 0.574 237 I N 0.552 121.249 120.570 0.213 0.000 2.143 237 I HA -0.174 4.002 4.170 0.011 0.000 0.245 237 I C 1.171 177.335 176.117 0.078 0.000 1.068 237 I CA 0.581 61.958 61.300 0.129 0.000 1.326 237 I CB -0.468 37.606 38.000 0.123 0.000 1.028 237 I HN 0.045 nan 8.210 nan 0.000 0.412 238 L N 2.677 123.966 121.223 0.111 0.000 2.455 238 L HA 0.050 4.396 4.340 0.011 0.000 0.272 238 L C -1.163 175.625 176.870 -0.137 0.000 1.174 238 L CA -1.127 53.691 54.840 -0.038 0.000 0.869 238 L CB -0.032 42.104 42.059 0.127 0.000 1.130 238 L HN -0.006 nan 8.230 nan 0.000 0.474 239 P HA -0.089 nan 4.420 nan 0.000 0.237 239 P C 0.111 177.214 177.300 -0.328 0.000 1.178 239 P CA 0.648 63.514 63.100 -0.390 0.000 0.766 239 P CB 0.053 31.507 31.700 -0.409 0.000 0.876 240 F N 1.081 121.068 119.950 0.062 0.000 2.418 240 F HA 0.484 5.018 4.527 0.010 0.000 0.341 240 F C 1.684 177.547 175.800 0.105 0.000 1.120 240 F CA 0.454 58.495 58.000 0.068 0.000 1.232 240 F CB 0.141 39.194 39.000 0.089 0.000 1.175 240 F HN 0.072 nan 8.300 nan 0.000 0.569 241 G N 2.241 111.193 108.800 0.253 0.000 2.707 241 G HA2 -0.203 3.764 3.960 0.011 0.000 0.686 241 G HA3 -0.203 3.764 3.960 0.011 0.000 0.686 241 G C -0.171 174.739 174.900 0.016 0.000 1.315 241 G CA -0.788 44.434 45.100 0.203 0.000 0.832 241 G HN 0.692 nan 8.290 nan 0.000 0.573 242 K N 0.107 120.528 120.400 0.035 0.000 2.426 242 K HA 0.050 4.377 4.320 0.011 0.000 0.193 242 K C 2.047 178.509 176.600 -0.229 0.000 1.028 242 K CA 0.766 56.998 56.287 -0.092 0.000 1.047 242 K CB -0.064 32.403 32.500 -0.055 0.000 0.821 242 K HN 0.721 nan 8.250 nan 0.000 0.513 243 H N 0.493 119.385 119.070 -0.297 0.000 2.423 243 H HA -0.026 4.536 4.556 0.011 0.000 0.297 243 H C 1.305 176.155 175.328 -0.796 0.000 1.075 243 H CA 0.709 56.358 56.048 -0.666 0.000 1.342 243 H CB 0.034 29.424 29.762 -0.621 0.000 1.395 243 H HN 0.132 nan 8.280 nan 0.000 0.530 244 Q N 1.082 120.381 119.800 -0.836 0.000 2.020 244 Q HA -0.172 4.174 4.340 0.011 0.000 0.202 244 Q C 2.430 178.268 176.000 -0.269 0.000 0.982 244 Q CA 1.389 56.938 55.803 -0.423 0.000 0.838 244 Q CB -0.370 28.141 28.738 -0.378 0.000 0.899 244 Q HN 0.640 nan 8.270 nan 0.000 0.423 245 Q N 0.460 120.099 119.800 -0.270 0.000 2.135 245 Q HA -0.141 4.206 4.340 0.011 0.000 0.204 245 Q C 2.193 178.065 176.000 -0.213 0.000 0.981 245 Q CA 0.893 56.584 55.803 -0.187 0.000 0.856 245 Q CB -0.121 28.525 28.738 -0.154 0.000 0.902 245 Q HN 0.341 nan 8.270 nan 0.000 0.425 246 L N -0.266 120.749 121.223 -0.348 0.000 2.083 246 L HA -0.164 4.182 4.340 0.011 0.000 0.209 246 L C 1.718 178.427 176.870 -0.269 0.000 1.083 246 L CA 0.963 55.585 54.840 -0.363 0.000 0.752 246 L CB -0.110 41.635 42.059 -0.523 0.000 0.899 246 L HN 0.218 nan 8.230 nan 0.000 0.433 247 F N -0.356 119.506 119.950 -0.146 0.000 2.187 247 F HA -0.034 4.499 4.527 0.010 0.000 0.295 247 F C 2.659 178.394 175.800 -0.108 0.000 1.091 247 F CA 0.741 58.661 58.000 -0.134 0.000 1.308 247 F CB -0.856 38.056 39.000 -0.146 0.000 1.030 247 F HN -0.077 nan 8.300 nan 0.000 0.487 248 R N 0.576 121.118 120.500 0.071 0.000 2.103 248 R HA -0.213 4.133 4.340 0.011 0.000 0.234 248 R C 2.080 178.371 176.300 -0.015 0.000 1.132 248 R CA 1.954 58.062 56.100 0.013 0.000 0.925 248 R CB -0.536 29.751 30.300 -0.021 0.000 0.842 248 R HN 0.200 nan 8.270 nan 0.000 0.430 249 N N 0.333 118.999 118.700 -0.057 0.000 2.060 249 N HA -0.215 4.531 4.740 0.011 0.000 0.195 249 N C 1.587 177.032 175.510 -0.108 0.000 1.028 249 N CA 1.797 54.788 53.050 -0.098 0.000 0.861 249 N CB -0.577 37.833 38.487 -0.129 0.000 1.029 249 N HN 0.309 nan 8.380 nan 0.000 0.428 250 A N 0.558 123.330 122.820 -0.080 0.000 1.940 250 A HA 0.009 4.335 4.320 0.011 0.000 0.219 250 A C 2.335 179.919 177.584 -0.001 0.000 1.176 250 A CA 2.024 54.016 52.037 -0.076 0.000 0.631 250 A CB -0.860 18.141 19.000 0.002 0.000 0.814 250 A HN 0.353 nan 8.150 nan 0.000 0.446 251 A N -0.579 122.254 122.820 0.022 0.000 1.873 251 A HA 0.038 4.365 4.320 0.011 0.000 0.215 251 A C 2.232 179.867 177.584 0.085 0.000 1.186 251 A CA 1.696 53.762 52.037 0.049 0.000 0.616 251 A CB -0.927 18.086 19.000 0.022 0.000 0.823 251 A HN 0.378 nan 8.150 nan 0.000 0.442 252 V N -0.324 119.611 119.914 0.035 0.000 2.261 252 V HA -0.244 3.883 4.120 0.011 0.000 0.246 252 V C 2.561 178.686 176.094 0.052 0.000 1.047 252 V CA 2.060 64.386 62.300 0.043 0.000 1.015 252 V CB -0.924 30.902 31.823 0.004 0.000 0.642 252 V HN 0.353 nan 8.190 nan 0.000 0.446 253 V N -1.003 118.885 119.914 -0.043 0.000 2.392 253 V HA -0.315 3.812 4.120 0.011 0.000 0.249 253 V C 2.192 178.305 176.094 0.032 0.000 1.059 253 V CA 2.480 64.720 62.300 -0.100 0.000 1.051 253 V CB -0.781 30.797 31.823 -0.409 0.000 0.658 253 V HN 0.671 nan 8.190 nan 0.000 0.455 254 Y N 1.109 121.388 120.300 -0.034 0.000 2.181 254 Y HA -0.259 4.298 4.550 0.010 0.000 0.288 254 Y C 2.326 178.251 175.900 0.041 0.000 1.146 254 Y CA 2.218 60.333 58.100 0.024 0.000 1.164 254 Y CB -0.254 38.234 38.460 0.047 0.000 0.982 254 Y HN 0.415 nan 8.280 nan 0.000 0.515 255 D N -0.763 119.757 120.400 0.200 0.000 2.084 255 D HA -0.262 4.385 4.640 0.011 0.000 0.194 255 D C 2.055 178.379 176.300 0.039 0.000 0.990 255 D CA 1.567 55.636 54.000 0.115 0.000 0.826 255 D CB -0.524 40.357 40.800 0.136 0.000 0.971 255 D HN 0.338 nan 8.370 nan 0.000 0.453 256 F N 0.644 120.565 119.950 -0.048 0.000 2.095 256 F HA -0.134 4.399 4.527 0.010 0.000 0.298 256 F C 1.961 177.711 175.800 -0.083 0.000 1.104 256 F CA 1.350 59.312 58.000 -0.064 0.000 1.232 256 F CB -0.175 38.785 39.000 -0.066 0.000 0.987 256 F HN 0.014 nan 8.300 nan 0.000 0.475 257 L N -0.273 121.012 121.223 0.102 0.000 2.046 257 L HA -0.221 4.125 4.340 0.011 0.000 0.208 257 L C 2.673 179.464 176.870 -0.131 0.000 1.077 257 L CA 1.493 56.349 54.840 0.028 0.000 0.747 257 L CB -0.983 41.122 42.059 0.076 0.000 0.896 257 L HN 0.289 nan 8.230 nan 0.000 0.432 258 S N -0.321 115.230 115.700 -0.248 0.000 2.383 258 S HA -0.146 4.330 4.470 0.011 0.000 0.227 258 S C 2.008 176.501 174.600 -0.178 0.000 1.026 258 S CA 0.538 58.588 58.200 -0.250 0.000 0.981 258 S CB -0.375 62.631 63.200 -0.323 0.000 0.818 258 S HN 0.379 nan 8.310 nan 0.000 0.472 259 R N 0.371 120.747 120.500 -0.208 0.000 2.096 259 R HA 0.076 4.423 4.340 0.011 0.000 0.235 259 R C 2.232 178.375 176.300 -0.261 0.000 1.127 259 R CA 1.111 57.075 56.100 -0.226 0.000 0.968 259 R CB -0.755 29.378 30.300 -0.278 0.000 0.861 259 R HN 0.356 nan 8.270 nan 0.000 0.440 260 L N 1.127 122.148 121.223 -0.337 0.000 2.044 260 L HA -0.063 4.284 4.340 0.011 0.000 0.205 260 L C 2.139 178.931 176.870 -0.130 0.000 1.075 260 L CA 1.454 56.093 54.840 -0.335 0.000 0.747 260 L CB -0.302 41.505 42.059 -0.421 0.000 0.903 260 L HN 0.044 nan 8.230 nan 0.000 0.435 261 I N -0.170 120.393 120.570 -0.012 0.000 2.264 261 I HA -0.285 3.892 4.170 0.011 0.000 0.248 261 I C 2.830 178.957 176.117 0.016 0.000 1.111 261 I CA 1.502 62.847 61.300 0.075 0.000 1.382 261 I CB -0.881 37.140 38.000 0.035 0.000 1.060 261 I HN 0.431 nan 8.210 nan 0.000 0.418 262 E N 1.505 121.682 120.200 -0.038 0.000 2.051 262 E HA -0.264 4.092 4.350 0.011 0.000 0.192 262 E C 2.122 178.708 176.600 -0.023 0.000 0.991 262 E CA 1.637 58.018 56.400 -0.032 0.000 0.799 262 E CB -0.635 29.032 29.700 -0.054 0.000 0.748 262 E HN 0.511 nan 8.360 nan 0.000 0.449 263 K N -0.279 120.088 120.400 -0.056 0.000 2.063 263 K HA 0.029 4.356 4.320 0.011 0.000 0.208 263 K C 2.331 178.934 176.600 0.006 0.000 1.048 263 K CA 1.109 57.368 56.287 -0.046 0.000 0.928 263 K CB -0.162 32.279 32.500 -0.099 0.000 0.713 263 K HN 0.354 nan 8.250 nan 0.000 0.442 264 A N 0.624 123.462 122.820 0.030 0.000 2.252 264 A HA -0.027 4.299 4.320 0.011 0.000 0.207 264 A C 1.378 179.071 177.584 0.183 0.000 1.194 264 A CA 1.086 53.187 52.037 0.107 0.000 0.809 264 A CB -0.226 18.859 19.000 0.141 0.000 0.814 264 A HN 0.316 nan 8.150 nan 0.000 0.482 265 S N -2.488 113.283 115.700 0.117 0.000 2.733 265 S HA 0.125 4.602 4.470 0.011 0.000 0.247 265 S C 1.140 175.775 174.600 0.058 0.000 1.043 265 S CA 0.553 58.819 58.200 0.110 0.000 1.066 265 S CB -0.162 63.090 63.200 0.086 0.000 1.045 265 S HN 0.077 nan 8.310 nan 0.000 0.586 266 V N 3.128 123.069 119.914 0.044 0.000 2.370 266 V HA -0.181 3.945 4.120 0.011 0.000 0.252 266 V C 1.119 177.226 176.094 0.023 0.000 1.068 266 V CA 1.951 64.266 62.300 0.024 0.000 1.061 266 V CB -0.648 31.184 31.823 0.016 0.000 0.656 266 V HN 0.612 nan 8.190 nan 0.000 0.455 267 N N -0.309 118.411 118.700 0.033 0.000 2.321 267 N HA 0.126 4.873 4.740 0.011 0.000 0.242 267 N C 0.499 176.011 175.510 0.005 0.000 1.141 267 N CA -0.128 52.933 53.050 0.019 0.000 0.864 267 N CB -0.049 38.451 38.487 0.022 0.000 1.100 267 N HN 0.508 nan 8.380 nan 0.000 0.510 268 R N 1.582 122.085 120.500 0.005 0.000 2.570 268 R HA 0.044 4.390 4.340 0.011 0.000 0.277 268 R C -0.389 175.896 176.300 -0.024 0.000 1.039 268 R CA 0.342 56.431 56.100 -0.020 0.000 1.065 268 R CB 0.454 30.751 30.300 -0.006 0.000 0.964 268 R HN -0.113 nan 8.270 nan 0.000 0.428 269 K N 6.743 127.120 120.400 -0.038 0.000 2.473 269 K HA 0.283 4.609 4.320 0.011 0.000 0.246 269 K C -2.344 174.236 176.600 -0.033 0.000 1.011 269 K CA -1.955 54.315 56.287 -0.028 0.000 0.984 269 K CB 1.755 34.242 32.500 -0.022 0.000 1.250 269 K HN 0.548 nan 8.250 nan 0.000 0.454 270 P HA -0.162 nan 4.420 nan 0.000 0.263 270 P C 0.687 177.961 177.300 -0.043 0.000 1.175 270 P CA 1.055 64.131 63.100 -0.041 0.000 0.761 270 P CB 0.652 32.330 31.700 -0.037 0.000 0.794 271 Q N 0.892 120.658 119.800 -0.056 0.000 2.261 271 Q HA -0.224 4.123 4.340 0.011 0.000 0.155 271 Q C 0.217 176.192 176.000 -0.041 0.000 0.598 271 Q CA 2.079 57.847 55.803 -0.058 0.000 1.376 271 Q CB -2.712 25.995 28.738 -0.051 0.000 1.356 271 Q HN 0.536 nan 8.270 nan 0.000 0.947 272 L N 1.598 122.806 121.223 -0.025 0.000 2.502 272 L HA 0.476 4.822 4.340 0.011 0.000 0.247 272 L C -2.368 174.508 176.870 0.011 0.000 1.180 272 L CA -1.776 53.066 54.840 0.003 0.000 0.956 272 L CB 1.700 43.761 42.059 0.004 0.000 1.282 272 L HN 0.282 nan 8.230 nan 0.000 0.470 273 P HA 0.174 nan 4.420 nan 0.000 0.284 273 P C -0.388 176.965 177.300 0.089 0.000 1.253 273 P CA -0.413 62.701 63.100 0.022 0.000 0.800 273 P CB 1.759 33.521 31.700 0.105 0.000 0.961 274 Q N 1.011 120.662 119.800 -0.249 0.000 2.402 274 Q HA 0.067 4.413 4.340 0.011 0.000 0.206 274 Q C 0.266 175.947 176.000 -0.532 0.000 0.919 274 Q CA 1.083 56.733 55.803 -0.256 0.000 0.923 274 Q CB -0.029 28.506 28.738 -0.338 0.000 1.048 274 Q HN 0.766 nan 8.270 nan 0.000 0.515 275 H N -5.386 113.183 119.070 -0.836 0.000 2.863 275 H HA 0.111 4.674 4.556 0.010 0.000 0.274 275 H C 0.070 174.764 175.328 -1.057 0.000 1.457 275 H CA -0.929 54.317 56.048 -1.337 0.000 1.151 275 H CB -0.532 28.922 29.762 -0.513 0.000 1.844 275 H HN -0.165 nan 8.280 nan 0.000 0.562 276 F N 0.804 120.457 119.950 -0.496 0.000 2.171 276 F HA -0.119 4.413 4.527 0.010 0.000 0.300 276 F C 1.589 177.409 175.800 0.033 0.000 1.090 276 F CA 2.018 59.937 58.000 -0.135 0.000 1.293 276 F CB -0.240 38.720 39.000 -0.068 0.000 1.013 276 F HN 0.264 nan 8.300 nan 0.000 0.486 277 V N 0.673 120.676 119.914 0.147 0.000 2.255 277 V HA -0.336 3.791 4.120 0.011 0.000 0.247 277 V C 2.134 178.279 176.094 0.085 0.000 1.051 277 V CA 2.279 64.638 62.300 0.098 0.000 1.018 277 V CB -0.768 31.107 31.823 0.086 0.000 0.641 277 V HN 0.290 nan 8.190 nan 0.000 0.445 278 D N 0.517 121.017 120.400 0.166 0.000 2.106 278 D HA -0.180 4.466 4.640 0.011 0.000 0.191 278 D C 2.245 178.498 176.300 -0.078 0.000 0.997 278 D CA 1.840 55.822 54.000 -0.030 0.000 0.834 278 D CB -0.567 40.096 40.800 -0.228 0.000 0.956 278 D HN 0.432 nan 8.370 nan 0.000 0.448 279 A N -0.121 122.639 122.820 -0.101 0.000 1.948 279 A HA -0.259 4.068 4.320 0.011 0.000 0.220 279 A C 2.225 179.649 177.584 -0.267 0.000 1.177 279 A CA 1.573 53.538 52.037 -0.120 0.000 0.636 279 A CB -1.069 17.927 19.000 -0.005 0.000 0.815 279 A HN 0.391 nan 8.150 nan 0.000 0.449 280 Y N 0.051 120.083 120.300 -0.448 0.000 2.153 280 Y HA -0.084 4.472 4.550 0.010 0.000 0.289 280 Y C 2.118 177.820 175.900 -0.329 0.000 1.127 280 Y CA 1.746 59.572 58.100 -0.456 0.000 1.131 280 Y CB -0.198 38.008 38.460 -0.424 0.000 0.995 280 Y HN 0.210 nan 8.280 nan 0.000 0.505 281 L N -0.029 121.221 121.223 0.045 0.000 2.081 281 L HA -0.298 4.049 4.340 0.011 0.000 0.212 281 L C 1.978 178.778 176.870 -0.115 0.000 1.080 281 L CA 1.499 56.343 54.840 0.007 0.000 0.754 281 L CB -0.680 41.391 42.059 0.020 0.000 0.893 281 L HN 0.263 nan 8.230 nan 0.000 0.433 282 D N -0.059 120.243 120.400 -0.164 0.000 2.116 282 D HA -0.195 4.451 4.640 0.011 0.000 0.193 282 D C 2.211 178.329 176.300 -0.303 0.000 0.998 282 D CA 1.185 55.066 54.000 -0.199 0.000 0.836 282 D CB -0.126 40.557 40.800 -0.195 0.000 0.951 282 D HN 0.315 nan 8.370 nan 0.000 0.449 283 E N -0.109 119.781 120.200 -0.517 0.000 2.110 283 E HA -0.119 4.238 4.350 0.011 0.000 0.193 283 E C 2.270 178.487 176.600 -0.639 0.000 0.988 283 E CA 0.523 56.425 56.400 -0.829 0.000 0.804 283 E CB -0.218 28.416 29.700 -1.777 0.000 0.745 283 E HN 0.429 nan 8.360 nan 0.000 0.458 284 M N 0.731 120.070 119.600 -0.436 0.000 2.117 284 M HA -0.167 4.320 4.480 0.011 0.000 0.262 284 M C 1.645 177.884 176.300 -0.102 0.000 1.065 284 M CA 1.319 56.527 55.300 -0.154 0.000 1.114 284 M CB -0.210 32.385 32.600 -0.008 0.000 1.361 284 M HN -0.092 nan 8.290 nan 0.000 0.408 285 D N 0.328 120.658 120.400 -0.117 0.000 2.117 285 D HA -0.153 4.493 4.640 0.011 0.000 0.197 285 D C 1.792 178.038 176.300 -0.090 0.000 0.987 285 D CA 1.216 55.166 54.000 -0.083 0.000 0.829 285 D CB -0.371 40.382 40.800 -0.078 0.000 0.961 285 D HN 0.433 nan 8.370 nan 0.000 0.460 286 Q N -0.534 119.186 119.800 -0.134 0.000 2.541 286 Q HA 0.091 4.438 4.340 0.011 0.000 0.215 286 Q C 1.093 177.042 176.000 -0.085 0.000 0.977 286 Q CA 0.813 56.546 55.803 -0.117 0.000 0.934 286 Q CB 0.232 28.877 28.738 -0.155 0.000 0.988 286 Q HN 0.200 nan 8.270 nan 0.000 0.521 287 G N -0.936 107.820 108.800 -0.072 0.000 4.110 287 G HA2 0.122 4.088 3.960 0.011 0.000 0.292 287 G HA3 0.122 4.088 3.960 0.011 0.000 0.292 287 G C 1.070 175.974 174.900 0.007 0.000 1.020 287 G CA 0.175 45.266 45.100 -0.015 0.000 0.808 287 G HN 0.191 nan 8.290 nan 0.000 0.474 288 K N 0.859 121.255 120.400 -0.006 0.000 2.147 288 K HA -0.063 4.263 4.320 0.011 0.000 0.205 288 K C 1.949 178.556 176.600 0.012 0.000 1.049 288 K CA 1.539 57.830 56.287 0.007 0.000 0.936 288 K CB -0.626 31.873 32.500 -0.001 0.000 0.722 288 K HN 0.277 nan 8.250 nan 0.000 0.446 289 N N 0.935 119.638 118.700 0.006 0.000 2.331 289 N HA -0.061 4.686 4.740 0.011 0.000 0.180 289 N C -0.044 175.475 175.510 0.015 0.000 1.019 289 N CA 0.704 53.759 53.050 0.008 0.000 0.881 289 N CB -0.092 38.396 38.487 0.002 0.000 0.972 289 N HN 0.558 nan 8.380 nan 0.000 0.435 290 D N 0.801 121.214 120.400 0.021 0.000 2.347 290 D HA 0.146 4.792 4.640 0.011 0.000 0.235 290 D C -1.850 174.473 176.300 0.038 0.000 1.149 290 D CA -2.008 52.009 54.000 0.029 0.000 0.850 290 D CB 1.461 42.282 40.800 0.035 0.000 1.061 290 D HN 0.103 nan 8.370 nan 0.000 0.487 291 P HA 0.055 nan 4.420 nan 0.000 0.257 291 P C 0.269 177.595 177.300 0.043 0.000 1.281 291 P CA 0.130 63.253 63.100 0.040 0.000 0.826 291 P CB 0.127 31.847 31.700 0.032 0.000 1.237 292 S N -2.594 113.131 115.700 0.042 0.000 2.568 292 S HA 0.152 4.628 4.470 0.011 0.000 0.232 292 S C 0.768 175.398 174.600 0.049 0.000 0.975 292 S CA -0.384 57.842 58.200 0.042 0.000 0.949 292 S CB -0.616 62.603 63.200 0.032 0.000 0.829 292 S HN 0.031 nan 8.310 nan 0.000 0.479 293 S N 2.822 118.563 115.700 0.068 0.000 2.515 293 S HA 0.154 4.630 4.470 0.011 0.000 0.285 293 S C 1.527 176.183 174.600 0.092 0.000 1.265 293 S CA 0.287 58.549 58.200 0.103 0.000 1.079 293 S CB 0.367 63.654 63.200 0.145 0.000 0.877 293 S HN 0.604 nan 8.310 nan 0.000 0.493 294 T N 3.373 117.931 114.554 0.006 0.000 2.995 294 T HA 0.094 4.451 4.350 0.011 0.000 0.269 294 T C 0.504 175.241 174.700 0.063 0.000 1.091 294 T CA 0.301 62.394 62.100 -0.012 0.000 1.128 294 T CB -0.513 68.302 68.868 -0.088 0.000 0.891 294 T HN 0.501 nan 8.240 nan 0.000 0.492 295 F N 3.497 123.498 119.950 0.085 0.000 2.529 295 F HA 0.456 4.991 4.527 0.012 0.000 0.365 295 F C 1.115 177.047 175.800 0.220 0.000 1.102 295 F CA -0.274 57.759 58.000 0.056 0.000 1.271 295 F CB 0.501 39.284 39.000 -0.361 0.000 1.120 295 F HN 0.282 nan 8.300 nan 0.000 0.579 296 S N 0.076 116.122 115.700 0.577 0.000 2.615 296 S HA 0.283 4.759 4.470 0.011 0.000 0.269 296 S C 0.371 175.136 174.600 0.275 0.000 1.161 296 S CA -0.588 57.825 58.200 0.355 0.000 0.817 296 S CB 1.738 65.078 63.200 0.233 0.000 1.131 296 S HN 0.398 nan 8.310 nan 0.000 0.467 297 K N 0.322 120.798 120.400 0.128 0.000 2.063 297 K HA -0.048 4.279 4.320 0.011 0.000 0.208 297 K C 2.384 178.921 176.600 -0.104 0.000 1.048 297 K CA 2.696 58.985 56.287 0.003 0.000 0.928 297 K CB -1.741 30.765 32.500 0.010 0.000 0.713 297 K HN 0.887 nan 8.250 nan 0.000 0.442 298 E N 1.316 121.471 120.200 -0.075 0.000 2.038 298 E HA -0.209 4.148 4.350 0.011 0.000 0.195 298 E C 2.021 178.275 176.600 -0.577 0.000 1.000 298 E CA 1.824 58.051 56.400 -0.289 0.000 0.803 298 E CB -1.096 28.576 29.700 -0.047 0.000 0.750 298 E HN 0.686 nan 8.360 nan 0.000 0.448 299 N N 0.056 118.711 118.700 -0.076 0.000 2.309 299 N HA -0.078 4.668 4.740 0.011 0.000 0.182 299 N C 1.821 177.388 175.510 0.094 0.000 1.018 299 N CA 1.287 54.437 53.050 0.166 0.000 0.876 299 N CB -0.216 38.528 38.487 0.428 0.000 0.972 299 N HN 0.371 nan 8.380 nan 0.000 0.434 300 L N 1.427 122.519 121.223 -0.218 0.000 2.017 300 L HA -0.014 4.332 4.340 0.011 0.000 0.208 300 L C 1.944 178.659 176.870 -0.259 0.000 1.073 300 L CA 1.285 55.735 54.840 -0.651 0.000 0.745 300 L CB -0.759 40.814 42.059 -0.810 0.000 0.894 300 L HN 0.049 nan 8.230 nan 0.000 0.432 301 I N -1.180 119.210 120.570 -0.300 0.000 2.163 301 I HA -0.336 3.840 4.170 0.011 0.000 0.243 301 I C 2.199 178.290 176.117 -0.044 0.000 1.085 301 I CA 1.382 62.521 61.300 -0.270 0.000 1.347 301 I CB -0.420 37.244 38.000 -0.561 0.000 1.044 301 I HN 0.174 nan 8.210 nan 0.000 0.408 302 F N 0.943 120.959 119.950 0.110 0.000 2.113 302 F HA -0.182 4.351 4.527 0.010 0.000 0.297 302 F C 2.988 178.870 175.800 0.137 0.000 1.103 302 F CA 1.291 59.376 58.000 0.142 0.000 1.248 302 F CB -1.572 37.504 39.000 0.128 0.000 0.999 302 F HN 0.133 nan 8.300 nan 0.000 0.475 303 S N -0.068 115.823 115.700 0.318 0.000 2.383 303 S HA -0.127 4.349 4.470 0.011 0.000 0.227 303 S C 2.128 176.815 174.600 0.145 0.000 1.026 303 S CA 1.262 59.626 58.200 0.273 0.000 0.981 303 S CB -1.200 62.286 63.200 0.478 0.000 0.818 303 S HN 0.139 nan 8.310 nan 0.000 0.472 304 V N 2.553 122.551 119.914 0.140 0.000 2.295 304 V HA -0.083 4.043 4.120 0.011 0.000 0.246 304 V C 2.944 179.115 176.094 0.127 0.000 1.049 304 V CA 1.994 64.326 62.300 0.053 0.000 1.024 304 V CB -1.691 30.194 31.823 0.103 0.000 0.648 304 V HN 0.658 nan 8.190 nan 0.000 0.447 305 G N -0.850 108.101 108.800 0.251 0.000 2.418 305 G HA2 -0.242 3.724 3.960 0.011 0.000 0.217 305 G HA3 -0.242 3.724 3.960 0.011 0.000 0.217 305 G C 1.455 176.497 174.900 0.237 0.000 1.158 305 G CA 0.904 46.262 45.100 0.429 0.000 0.771 305 G HN 0.569 nan 8.290 nan 0.000 0.545 306 E N -0.031 120.290 120.200 0.201 0.000 2.085 306 E HA -0.085 4.271 4.350 0.011 0.000 0.194 306 E C 2.563 179.136 176.600 -0.046 0.000 0.994 306 E CA 0.756 57.193 56.400 0.062 0.000 0.801 306 E CB -0.196 29.555 29.700 0.084 0.000 0.743 306 E HN 0.407 nan 8.360 nan 0.000 0.453 307 L N 0.558 121.758 121.223 -0.037 0.000 2.093 307 L HA -0.146 4.200 4.340 0.011 0.000 0.208 307 L C 2.396 179.260 176.870 -0.010 0.000 1.085 307 L CA 0.653 55.459 54.840 -0.057 0.000 0.755 307 L CB -0.279 41.724 42.059 -0.093 0.000 0.904 307 L HN 0.166 nan 8.230 nan 0.000 0.435 308 I N -0.347 120.220 120.570 -0.005 0.000 2.099 308 I HA -0.325 3.851 4.170 0.011 0.000 0.239 308 I C 2.475 178.519 176.117 -0.122 0.000 1.066 308 I CA 1.527 62.841 61.300 0.023 0.000 1.324 308 I CB -0.143 37.931 38.000 0.123 0.000 1.037 308 I HN 0.179 nan 8.210 nan 0.000 0.401 309 I N 0.804 121.146 120.570 -0.381 0.000 2.439 309 I HA -0.171 4.005 4.170 0.011 0.000 0.251 309 I C 2.486 178.446 176.117 -0.262 0.000 1.139 309 I CA 1.259 62.251 61.300 -0.514 0.000 1.438 309 I CB -0.421 36.890 38.000 -1.148 0.000 1.085 309 I HN 0.140 nan 8.210 nan 0.000 0.427 310 A N 0.049 122.760 122.820 -0.182 0.000 1.908 310 A HA -0.115 4.211 4.320 0.011 0.000 0.218 310 A C 2.405 179.968 177.584 -0.035 0.000 1.181 310 A CA 1.847 53.828 52.037 -0.093 0.000 0.627 310 A CB -1.595 17.363 19.000 -0.070 0.000 0.818 310 A HN 0.466 nan 8.150 nan 0.000 0.445 311 G N -1.537 107.260 108.800 -0.005 0.000 2.404 311 G HA2 -0.040 3.927 3.960 0.011 0.000 0.214 311 G HA3 -0.040 3.927 3.960 0.011 0.000 0.214 311 G C 1.595 176.515 174.900 0.033 0.000 1.189 311 G CA 1.538 46.673 45.100 0.057 0.000 0.789 311 G HN 0.417 nan 8.290 nan 0.000 0.533 312 T N 0.872 115.428 114.554 0.003 0.000 2.614 312 T HA -0.070 4.287 4.350 0.011 0.000 0.263 312 T C 2.211 176.888 174.700 -0.039 0.000 1.055 312 T CA 1.312 63.406 62.100 -0.011 0.000 1.162 312 T CB -0.207 68.652 68.868 -0.015 0.000 0.863 312 T HN 0.154 nan 8.240 nan 0.000 0.414 313 E N 0.730 120.890 120.200 -0.068 0.000 2.085 313 E HA -0.151 4.205 4.350 0.011 0.000 0.194 313 E C 2.687 179.272 176.600 -0.026 0.000 0.994 313 E CA 1.921 58.285 56.400 -0.059 0.000 0.801 313 E CB -0.426 29.224 29.700 -0.083 0.000 0.743 313 E HN 0.715 nan 8.360 nan 0.000 0.453 314 T N -1.624 112.922 114.554 -0.013 0.000 2.698 314 T HA -0.077 4.280 4.350 0.011 0.000 0.260 314 T C 2.121 176.838 174.700 0.028 0.000 1.044 314 T CA 1.780 63.886 62.100 0.010 0.000 1.149 314 T CB -0.791 68.085 68.868 0.014 0.000 0.864 314 T HN -0.030 nan 8.240 nan 0.000 0.419 315 T N 1.909 116.483 114.554 0.034 0.000 2.821 315 T HA -0.074 4.283 4.350 0.011 0.000 0.267 315 T C 2.248 176.948 174.700 -0.001 0.000 1.046 315 T CA 1.701 63.824 62.100 0.038 0.000 1.139 315 T CB -1.016 67.884 68.868 0.054 0.000 0.871 315 T HN 0.485 nan 8.240 nan 0.000 0.454 316 T N 2.683 117.217 114.554 -0.032 0.000 2.665 316 T HA -0.138 4.218 4.350 0.011 0.000 0.268 316 T C 2.024 176.713 174.700 -0.018 0.000 1.035 316 T CA 1.203 63.269 62.100 -0.057 0.000 1.151 316 T CB -0.351 68.478 68.868 -0.065 0.000 0.862 316 T HN 0.350 nan 8.240 nan 0.000 0.438 317 N N 0.661 119.367 118.700 0.011 0.000 2.216 317 N HA -0.005 4.741 4.740 0.011 0.000 0.183 317 N C 2.026 177.634 175.510 0.163 0.000 1.017 317 N CA 0.559 53.631 53.050 0.037 0.000 0.861 317 N CB -0.655 37.879 38.487 0.079 0.000 0.986 317 N HN 0.191 nan 8.380 nan 0.000 0.428 318 V N 2.009 122.018 119.914 0.159 0.000 2.324 318 V HA -0.214 3.913 4.120 0.011 0.000 0.250 318 V C 2.379 178.566 176.094 0.154 0.000 1.060 318 V CA 1.394 63.793 62.300 0.166 0.000 1.042 318 V CB -0.490 31.374 31.823 0.068 0.000 0.650 318 V HN 0.240 nan 8.190 nan 0.000 0.450 319 L N -0.979 120.304 121.223 0.101 0.000 2.109 319 L HA -0.110 4.236 4.340 0.011 0.000 0.207 319 L C 2.755 179.717 176.870 0.153 0.000 1.086 319 L CA 1.397 56.311 54.840 0.122 0.000 0.760 319 L CB -0.519 41.582 42.059 0.071 0.000 0.910 319 L HN 0.217 nan 8.230 nan 0.000 0.437 320 R N -0.942 119.612 120.500 0.090 0.000 2.096 320 R HA -0.186 4.160 4.340 0.011 0.000 0.235 320 R C 2.124 178.487 176.300 0.105 0.000 1.127 320 R CA 1.839 57.976 56.100 0.062 0.000 0.968 320 R CB -0.369 29.883 30.300 -0.080 0.000 0.861 320 R HN 0.386 nan 8.270 nan 0.000 0.440 321 W N 0.628 122.023 121.300 0.159 0.000 2.379 321 W HA -0.109 4.557 4.660 0.010 0.000 0.307 321 W C 2.633 179.283 176.519 0.217 0.000 1.200 321 W CA 0.794 58.252 57.345 0.189 0.000 1.297 321 W CB -0.327 29.214 29.460 0.135 0.000 1.140 321 W HN 0.158 nan 8.180 nan 0.000 0.507 322 A N 0.688 123.720 122.820 0.354 0.000 1.873 322 A HA -0.258 4.069 4.320 0.011 0.000 0.218 322 A C 1.804 179.594 177.584 0.344 0.000 1.193 322 A CA 2.159 54.347 52.037 0.253 0.000 0.629 322 A CB -1.161 17.867 19.000 0.046 0.000 0.826 322 A HN 0.311 nan 8.150 nan 0.000 0.447 323 I N -0.918 119.820 120.570 0.281 0.000 2.208 323 I HA -0.256 3.920 4.170 0.011 0.000 0.245 323 I C 2.424 178.555 176.117 0.024 0.000 1.097 323 I CA 1.280 62.661 61.300 0.135 0.000 1.363 323 I CB -0.327 37.671 38.000 -0.004 0.000 1.051 323 I HN 0.401 nan 8.210 nan 0.000 0.413 324 L N 0.363 121.610 121.223 0.040 0.000 2.017 324 L HA -0.191 4.155 4.340 0.011 0.000 0.208 324 L C 2.153 178.934 176.870 -0.147 0.000 1.073 324 L CA 2.012 56.739 54.840 -0.188 0.000 0.745 324 L CB -0.764 41.092 42.059 -0.338 0.000 0.894 324 L HN 0.066 nan 8.230 nan 0.000 0.432 325 F N -1.646 118.264 119.950 -0.067 0.000 2.407 325 F HA -0.151 4.382 4.527 0.011 0.000 0.299 325 F C 2.198 177.977 175.800 -0.034 0.000 1.097 325 F CA 0.590 58.509 58.000 -0.136 0.000 1.422 325 F CB -0.218 38.608 39.000 -0.290 0.000 1.067 325 F HN 0.093 nan 8.300 nan 0.000 0.539 326 M N -0.387 119.312 119.600 0.165 0.000 2.156 326 M HA -0.042 4.445 4.480 0.011 0.000 0.264 326 M C 2.558 178.789 176.300 -0.115 0.000 1.067 326 M CA 1.371 56.743 55.300 0.120 0.000 1.131 326 M CB -1.723 30.965 32.600 0.148 0.000 1.368 326 M HN 0.130 nan 8.290 nan 0.000 0.416 327 A N -0.119 122.480 122.820 -0.368 0.000 1.972 327 A HA -0.123 4.204 4.320 0.011 0.000 0.219 327 A C 2.228 179.328 177.584 -0.807 0.000 1.169 327 A CA 1.252 52.824 52.037 -0.775 0.000 0.635 327 A CB -0.771 17.401 19.000 -1.380 0.000 0.810 327 A HN 0.414 nan 8.150 nan 0.000 0.446 328 L N -2.080 118.779 121.223 -0.607 0.000 2.131 328 L HA 0.100 4.446 4.340 0.011 0.000 0.206 328 L C 0.110 176.674 176.870 -0.510 0.000 1.087 328 L CA 1.262 55.809 54.840 -0.489 0.000 0.767 328 L CB -0.191 41.454 42.059 -0.690 0.000 0.917 328 L HN 0.419 nan 8.230 nan 0.000 0.441 329 Y N 0.287 120.592 120.300 0.009 0.000 2.863 329 Y HA 0.353 4.909 4.550 0.010 0.000 0.348 329 Y C -1.566 174.393 175.900 0.098 0.000 1.028 329 Y CA -2.069 56.087 58.100 0.093 0.000 1.213 329 Y CB 0.367 38.939 38.460 0.187 0.000 1.120 329 Y HN 0.069 nan 8.280 nan 0.000 0.598 330 P HA -0.153 nan 4.420 nan 0.000 0.222 330 P C 0.589 178.003 177.300 0.189 0.000 1.147 330 P CA 1.351 64.553 63.100 0.170 0.000 0.790 330 P CB 0.539 32.336 31.700 0.160 0.000 0.780 331 N N -0.003 118.814 118.700 0.195 0.000 2.270 331 N HA -0.022 4.725 4.740 0.011 0.000 0.181 331 N C 1.932 177.554 175.510 0.186 0.000 1.016 331 N CA 0.830 53.974 53.050 0.156 0.000 0.870 331 N CB -0.493 38.072 38.487 0.130 0.000 0.979 331 N HN 0.273 nan 8.380 nan 0.000 0.431 332 I N 1.040 121.773 120.570 0.272 0.000 2.353 332 I HA -0.213 3.963 4.170 0.011 0.000 0.248 332 I C 2.582 178.914 176.117 0.359 0.000 1.119 332 I CA 0.777 62.299 61.300 0.369 0.000 1.417 332 I CB -0.253 37.997 38.000 0.416 0.000 1.078 332 I HN 0.164 nan 8.210 nan 0.000 0.421 333 Q N 1.214 121.183 119.800 0.282 0.000 2.061 333 Q HA -0.196 4.151 4.340 0.011 0.000 0.204 333 Q C 2.272 178.377 176.000 0.175 0.000 0.984 333 Q CA 2.130 58.062 55.803 0.215 0.000 0.846 333 Q CB -0.324 28.510 28.738 0.159 0.000 0.902 333 Q HN 0.557 nan 8.270 nan 0.000 0.421 334 G N 0.267 109.160 108.800 0.155 0.000 2.440 334 G HA2 -0.299 3.667 3.960 0.011 0.000 0.218 334 G HA3 -0.299 3.667 3.960 0.011 0.000 0.218 334 G C 1.218 176.162 174.900 0.072 0.000 1.154 334 G CA 0.896 46.057 45.100 0.101 0.000 0.767 334 G HN 0.431 nan 8.290 nan 0.000 0.552 335 Q N -0.312 119.529 119.800 0.068 0.000 2.172 335 Q HA 0.002 4.348 4.340 0.011 0.000 0.200 335 Q C 2.829 178.878 176.000 0.083 0.000 0.964 335 Q CA 0.932 56.710 55.803 -0.042 0.000 0.855 335 Q CB -0.116 28.422 28.738 -0.333 0.000 0.918 335 Q HN 0.404 nan 8.270 nan 0.000 0.444 336 V N 1.123 121.195 119.914 0.262 0.000 2.343 336 V HA -0.289 3.838 4.120 0.011 0.000 0.247 336 V C 2.052 178.216 176.094 0.117 0.000 1.051 336 V CA 1.900 64.360 62.300 0.267 0.000 1.036 336 V CB -0.472 31.507 31.823 0.261 0.000 0.654 336 V HN 0.369 nan 8.190 nan 0.000 0.451 337 Q N -0.303 119.544 119.800 0.078 0.000 2.167 337 Q HA -0.221 4.126 4.340 0.011 0.000 0.202 337 Q C 2.335 178.369 176.000 0.057 0.000 0.970 337 Q CA 1.579 57.411 55.803 0.049 0.000 0.855 337 Q CB -0.210 28.557 28.738 0.048 0.000 0.911 337 Q HN 0.594 nan 8.270 nan 0.000 0.438 338 K N 1.088 121.517 120.400 0.049 0.000 2.097 338 K HA -0.219 4.107 4.320 0.011 0.000 0.206 338 K C 1.807 178.425 176.600 0.031 0.000 1.049 338 K CA 1.350 57.655 56.287 0.030 0.000 0.933 338 K CB 0.091 32.589 32.500 -0.002 0.000 0.717 338 K HN 0.141 nan 8.250 nan 0.000 0.442 339 E N 0.377 120.605 120.200 0.048 0.000 2.072 339 E HA -0.132 4.224 4.350 0.011 0.000 0.190 339 E C 1.957 178.595 176.600 0.065 0.000 0.982 339 E CA 0.967 57.405 56.400 0.063 0.000 0.803 339 E CB 0.017 29.787 29.700 0.116 0.000 0.755 339 E HN 0.323 nan 8.360 nan 0.000 0.453 340 I N 1.397 122.003 120.570 0.061 0.000 2.113 340 I HA -0.297 3.879 4.170 0.011 0.000 0.238 340 I C 1.961 178.105 176.117 0.045 0.000 1.070 340 I CA 1.268 62.594 61.300 0.044 0.000 1.332 340 I CB -0.291 37.717 38.000 0.013 0.000 1.044 340 I HN 0.086 nan 8.210 nan 0.000 0.402 341 D N 0.798 121.230 120.400 0.052 0.000 2.133 341 D HA -0.169 4.478 4.640 0.011 0.000 0.195 341 D C 2.239 178.552 176.300 0.021 0.000 0.997 341 D CA 1.476 55.504 54.000 0.048 0.000 0.840 341 D CB -0.250 40.587 40.800 0.061 0.000 0.947 341 D HN 0.322 nan 8.370 nan 0.000 0.452 342 L N -0.221 121.015 121.223 0.021 0.000 2.249 342 L HA 0.001 4.348 4.340 0.011 0.000 0.207 342 L C 1.987 178.867 176.870 0.016 0.000 1.090 342 L CA 0.281 55.127 54.840 0.010 0.000 0.802 342 L CB 0.125 42.187 42.059 0.004 0.000 0.947 342 L HN 0.011 nan 8.230 nan 0.000 0.453 343 I N -1.017 119.571 120.570 0.030 0.000 2.810 343 I HA -0.025 4.151 4.170 0.011 0.000 0.262 343 I C 2.174 178.317 176.117 0.043 0.000 1.131 343 I CA 1.337 62.660 61.300 0.037 0.000 1.453 343 I CB -0.453 37.580 38.000 0.055 0.000 1.161 343 I HN 0.249 nan 8.210 nan 0.000 0.444 344 M N -0.111 119.518 119.600 0.048 0.000 2.466 344 M HA 0.268 4.755 4.480 0.011 0.000 0.265 344 M C 0.731 177.050 176.300 0.031 0.000 1.122 344 M CA 0.621 55.950 55.300 0.047 0.000 1.157 344 M CB 0.449 33.078 32.600 0.049 0.000 1.352 344 M HN 0.317 nan 8.290 nan 0.000 0.464 345 G N 0.195 109.009 108.800 0.024 0.000 2.712 345 G HA2 -0.103 3.863 3.960 0.011 0.000 0.686 345 G HA3 -0.103 3.863 3.960 0.011 0.000 0.686 345 G C -2.641 172.271 174.900 0.020 0.000 1.181 345 G CA -1.143 43.963 45.100 0.011 0.000 0.762 345 G HN 0.029 nan 8.290 nan 0.000 0.641 346 P HA -0.049 nan 4.420 nan 0.000 0.218 346 P C 1.131 178.475 177.300 0.074 0.000 1.146 346 P CA 1.628 64.760 63.100 0.054 0.000 0.813 346 P CB 0.078 31.746 31.700 -0.054 0.000 0.778 347 N N -2.374 116.349 118.700 0.039 0.000 2.197 347 N HA 0.185 4.931 4.740 0.011 0.000 0.228 347 N C 0.423 175.945 175.510 0.021 0.000 1.212 347 N CA -0.089 52.983 53.050 0.036 0.000 0.883 347 N CB 0.373 38.885 38.487 0.041 0.000 1.107 347 N HN -0.037 nan 8.380 nan 0.000 0.519 348 G N -0.046 108.766 108.800 0.020 0.000 2.432 348 G HA2 0.096 4.063 3.960 0.011 0.000 0.257 348 G HA3 0.096 4.063 3.960 0.011 0.000 0.257 348 G C -0.104 174.808 174.900 0.020 0.000 1.238 348 G CA -0.348 44.763 45.100 0.020 0.000 0.838 348 G HN -0.031 nan 8.290 nan 0.000 0.547 349 K N 2.947 123.359 120.400 0.020 0.000 2.419 349 K HA 0.161 4.487 4.320 0.011 0.000 0.282 349 K C -1.884 174.741 176.600 0.041 0.000 1.056 349 K CA -0.779 55.521 56.287 0.020 0.000 1.035 349 K CB 0.615 33.125 32.500 0.017 0.000 0.921 349 K HN 0.507 nan 8.250 nan 0.000 0.472 350 P HA 0.051 nan 4.420 nan 0.000 0.266 350 P C -0.504 176.877 177.300 0.136 0.000 1.193 350 P CA 0.153 63.298 63.100 0.074 0.000 0.770 350 P CB 0.615 32.324 31.700 0.014 0.000 0.836 351 S N 1.719 117.559 115.700 0.232 0.000 2.549 351 S HA 0.233 4.709 4.470 0.011 0.000 0.280 351 S C 0.357 175.201 174.600 0.407 0.000 1.109 351 S CA -0.839 57.517 58.200 0.261 0.000 0.905 351 S CB 0.456 63.757 63.200 0.169 0.000 1.081 351 S HN 0.679 nan 8.310 nan 0.000 0.477 352 W N 3.285 124.673 121.300 0.148 0.000 2.342 352 W HA -0.156 4.510 4.660 0.011 0.000 0.297 352 W C 0.362 176.849 176.519 -0.052 0.000 1.213 352 W CA 1.809 59.184 57.345 0.051 0.000 1.251 352 W CB -0.103 29.376 29.460 0.033 0.000 1.136 352 W HN 0.804 nan 8.180 nan 0.000 0.526 353 D N 0.532 120.916 120.400 -0.027 0.000 2.218 353 D HA -0.178 4.468 4.640 0.011 0.000 0.204 353 D C 1.340 177.537 176.300 -0.172 0.000 0.976 353 D CA 1.370 55.278 54.000 -0.154 0.000 0.853 353 D CB -0.849 39.944 40.800 -0.012 0.000 0.939 353 D HN 0.175 nan 8.370 nan 0.000 0.481 354 D N 0.577 120.944 120.400 -0.055 0.000 2.378 354 D HA -0.121 4.525 4.640 0.011 0.000 0.222 354 D C 1.799 178.038 176.300 -0.102 0.000 0.980 354 D CA 0.349 54.355 54.000 0.009 0.000 0.907 354 D CB -0.030 40.888 40.800 0.197 0.000 0.899 354 D HN 0.336 nan 8.370 nan 0.000 0.527 355 K N 0.965 121.084 120.400 -0.469 0.000 2.009 355 K HA -0.178 4.149 4.320 0.011 0.000 0.210 355 K C 1.922 178.282 176.600 -0.400 0.000 1.049 355 K CA 1.835 57.653 56.287 -0.782 0.000 0.929 355 K CB -0.126 31.549 32.500 -1.375 0.000 0.714 355 K HN 0.319 nan 8.250 nan 0.000 0.440 356 C N 0.175 119.277 119.300 -0.330 0.000 2.522 356 C HA 0.238 4.705 4.460 0.011 0.000 0.271 356 C C 1.620 176.566 174.990 -0.073 0.000 1.425 356 C CA -0.336 58.579 59.018 -0.171 0.000 1.751 356 C CB -0.858 26.805 27.740 -0.130 0.000 1.775 356 C HN 0.304 nan 8.230 nan 0.000 0.557 357 K N 0.519 120.878 120.400 -0.068 0.000 2.444 357 K HA 0.280 4.607 4.320 0.011 0.000 0.193 357 K C 0.489 177.089 176.600 0.000 0.000 1.024 357 K CA 0.522 56.794 56.287 -0.025 0.000 1.077 357 K CB 0.036 32.530 32.500 -0.009 0.000 0.833 357 K HN 0.547 nan 8.250 nan 0.000 0.517 358 M N 1.356 120.967 119.600 0.018 0.000 2.389 358 M HA 0.161 4.648 4.480 0.011 0.000 0.206 358 M C -2.115 174.239 176.300 0.089 0.000 0.976 358 M CA -1.490 53.869 55.300 0.097 0.000 0.648 358 M CB 1.435 34.167 32.600 0.219 0.000 1.474 358 M HN -0.164 nan 8.290 nan 0.000 0.398 359 P HA -0.168 nan 4.420 nan 0.000 0.220 359 P C 1.169 178.581 177.300 0.187 0.000 1.152 359 P CA 1.295 64.458 63.100 0.104 0.000 0.812 359 P CB 0.129 31.890 31.700 0.102 0.000 0.792 360 Y N 1.513 121.863 120.300 0.084 0.000 2.200 360 Y HA -0.140 4.417 4.550 0.011 0.000 0.290 360 Y C 2.341 178.323 175.900 0.137 0.000 1.137 360 Y CA 2.074 60.235 58.100 0.101 0.000 1.163 360 Y CB -1.052 37.452 38.460 0.073 0.000 0.988 360 Y HN -0.100 nan 8.280 nan 0.000 0.518 361 T N -0.005 114.687 114.554 0.231 0.000 2.777 361 T HA -0.179 4.177 4.350 0.011 0.000 0.266 361 T C 1.710 176.510 174.700 0.166 0.000 1.040 361 T CA 1.611 63.865 62.100 0.257 0.000 1.141 361 T CB -0.225 68.867 68.868 0.374 0.000 0.868 361 T HN 0.411 nan 8.240 nan 0.000 0.444 362 E N 0.660 120.909 120.200 0.081 0.000 2.085 362 E HA -0.158 4.198 4.350 0.011 0.000 0.194 362 E C 2.486 179.042 176.600 -0.073 0.000 0.994 362 E CA 1.115 57.446 56.400 -0.115 0.000 0.801 362 E CB -0.172 29.154 29.700 -0.623 0.000 0.743 362 E HN 0.477 nan 8.360 nan 0.000 0.453 363 A N 0.528 123.331 122.820 -0.028 0.000 1.898 363 A HA -0.131 4.196 4.320 0.011 0.000 0.216 363 A C 2.448 179.905 177.584 -0.212 0.000 1.181 363 A CA 1.119 53.161 52.037 0.008 0.000 0.620 363 A CB -0.606 18.439 19.000 0.075 0.000 0.819 363 A HN 0.135 nan 8.150 nan 0.000 0.442 364 V N 0.220 119.965 119.914 -0.281 0.000 2.287 364 V HA -0.288 3.838 4.120 0.011 0.000 0.248 364 V C 2.587 178.566 176.094 -0.191 0.000 1.053 364 V CA 2.119 64.276 62.300 -0.239 0.000 1.027 364 V CB -0.807 30.953 31.823 -0.105 0.000 0.646 364 V HN 0.576 nan 8.190 nan 0.000 0.447 365 L N -0.968 120.136 121.223 -0.198 0.000 2.083 365 L HA -0.208 4.138 4.340 0.011 0.000 0.209 365 L C 2.518 179.225 176.870 -0.271 0.000 1.083 365 L CA 1.679 56.360 54.840 -0.264 0.000 0.752 365 L CB -0.725 41.210 42.059 -0.208 0.000 0.899 365 L HN 0.412 nan 8.230 nan 0.000 0.433 366 H N -1.257 117.590 119.070 -0.371 0.000 2.423 366 H HA -0.161 4.401 4.556 0.011 0.000 0.297 366 H C 2.137 177.147 175.328 -0.531 0.000 1.075 366 H CA 1.223 56.948 56.048 -0.538 0.000 1.342 366 H CB 0.156 29.332 29.762 -0.977 0.000 1.395 366 H HN 0.219 nan 8.280 nan 0.000 0.530 367 E N 0.288 120.286 120.200 -0.337 0.000 2.107 367 E HA -0.078 4.278 4.350 0.011 0.000 0.191 367 E C 2.085 178.651 176.600 -0.058 0.000 0.982 367 E CA 0.624 56.909 56.400 -0.192 0.000 0.809 367 E CB -0.198 29.222 29.700 -0.467 0.000 0.756 367 E HN 0.207 nan 8.360 nan 0.000 0.459 368 V N 0.857 120.762 119.914 -0.015 0.000 2.343 368 V HA -0.254 3.873 4.120 0.011 0.000 0.247 368 V C 2.432 178.474 176.094 -0.087 0.000 1.051 368 V CA 1.669 63.968 62.300 -0.002 0.000 1.036 368 V CB -0.503 31.295 31.823 -0.041 0.000 0.654 368 V HN 0.320 nan 8.190 nan 0.000 0.451 369 L N -0.440 120.694 121.223 -0.148 0.000 2.017 369 L HA -0.205 4.141 4.340 0.011 0.000 0.208 369 L C 2.762 179.483 176.870 -0.248 0.000 1.073 369 L CA 1.969 56.692 54.840 -0.195 0.000 0.745 369 L CB -0.636 41.281 42.059 -0.237 0.000 0.894 369 L HN 0.269 nan 8.230 nan 0.000 0.432 370 R N -0.514 119.818 120.500 -0.280 0.000 2.075 370 R HA -0.187 4.159 4.340 0.011 0.000 0.232 370 R C 2.357 178.577 176.300 -0.134 0.000 1.126 370 R CA 1.598 57.419 56.100 -0.465 0.000 0.963 370 R CB -0.194 29.840 30.300 -0.444 0.000 0.858 370 R HN 0.201 nan 8.270 nan 0.000 0.435 371 F N 0.182 120.028 119.950 -0.173 0.000 2.147 371 F HA -0.071 4.463 4.527 0.011 0.000 0.291 371 F C 2.070 177.852 175.800 -0.030 0.000 1.093 371 F CA 1.113 59.101 58.000 -0.019 0.000 1.263 371 F CB -0.230 38.764 39.000 -0.011 0.000 1.036 371 F HN 0.030 nan 8.300 nan 0.000 0.481 372 C N 0.570 119.768 119.300 -0.171 0.000 2.514 372 C HA 0.091 4.557 4.460 0.011 0.000 0.271 372 C C 0.456 175.210 174.990 -0.393 0.000 1.399 372 C CA -0.016 58.664 59.018 -0.564 0.000 1.765 372 C CB -1.727 25.479 27.740 -0.889 0.000 1.893 372 C HN 0.548 nan 8.230 nan 0.000 0.531 373 N N 0.842 119.443 118.700 -0.164 0.000 2.688 373 N HA -0.169 4.577 4.740 0.011 0.000 0.258 373 N C 0.387 175.838 175.510 -0.098 0.000 1.016 373 N CA 0.373 53.386 53.050 -0.062 0.000 0.747 373 N CB -0.765 37.716 38.487 -0.010 0.000 0.895 373 N HN 0.396 nan 8.380 nan 0.000 0.543 374 I N -0.132 120.403 120.570 -0.059 0.000 2.248 374 I HA -0.217 3.959 4.170 0.011 0.000 0.248 374 I C 1.261 177.375 176.117 -0.005 0.000 1.107 374 I CA 1.479 62.795 61.300 0.027 0.000 1.373 374 I CB 0.060 38.094 38.000 0.055 0.000 1.055 374 I HN 0.225 nan 8.210 nan 0.000 0.418 375 V N 2.802 122.694 119.914 -0.036 0.000 2.250 375 V HA 0.223 4.350 4.120 0.011 0.000 0.268 375 V C -1.525 174.557 176.094 -0.019 0.000 1.043 375 V CA -0.900 61.385 62.300 -0.025 0.000 0.814 375 V CB 0.695 32.504 31.823 -0.023 0.000 1.072 375 V HN 0.141 nan 8.190 nan 0.000 0.451 376 P HA 0.039 nan 4.420 nan 0.000 0.227 376 P C 0.826 178.140 177.300 0.024 0.000 1.161 376 P CA 0.823 63.857 63.100 -0.110 0.000 0.788 376 P CB 0.661 32.075 31.700 -0.476 0.000 0.822 377 L N -1.707 119.569 121.223 0.089 0.000 3.122 377 L HA 0.383 4.729 4.340 0.011 0.000 0.274 377 L C 1.218 178.222 176.870 0.223 0.000 1.222 377 L CA -0.099 54.858 54.840 0.194 0.000 1.028 377 L CB -0.101 42.149 42.059 0.319 0.000 1.386 377 L HN 0.052 nan 8.230 nan 0.000 0.578 378 G N 1.537 110.420 108.800 0.138 0.000 2.575 378 G HA2 -0.297 3.669 3.960 0.011 0.000 0.267 378 G HA3 -0.297 3.669 3.960 0.011 0.000 0.267 378 G C -0.279 174.686 174.900 0.109 0.000 1.264 378 G CA -0.261 44.922 45.100 0.138 0.000 0.935 378 G HN 0.119 nan 8.290 nan 0.000 0.568 379 I N 0.697 121.328 120.570 0.100 0.000 2.404 379 I HA 0.371 4.547 4.170 0.011 0.000 0.293 379 I C 0.608 176.811 176.117 0.143 0.000 0.992 379 I CA -0.634 60.654 61.300 -0.020 0.000 1.149 379 I CB 1.243 39.167 38.000 -0.127 0.000 1.315 379 I HN 0.401 nan 8.210 nan 0.000 0.446 380 F N 4.870 124.839 119.950 0.031 0.000 2.629 380 F HA 0.022 4.554 4.527 0.010 0.000 0.377 380 F C 1.166 176.963 175.800 -0.006 0.000 1.101 380 F CA 0.059 58.118 58.000 0.097 0.000 1.301 380 F CB 0.174 39.270 39.000 0.159 0.000 1.062 380 F HN 0.473 nan 8.300 nan 0.000 0.583 381 H N 1.277 120.479 119.070 0.220 0.000 2.559 381 H HA 0.754 5.315 4.556 0.009 0.000 0.343 381 H C -0.531 174.852 175.328 0.092 0.000 1.209 381 H CA -0.897 55.222 56.048 0.117 0.000 1.287 381 H CB 1.894 31.721 29.762 0.108 0.000 1.650 381 H HN 0.670 nan 8.280 nan 0.000 0.567 382 A N 0.622 123.534 122.820 0.152 0.000 2.498 382 A HA 0.376 4.703 4.320 0.011 0.000 0.298 382 A C -0.300 177.241 177.584 -0.072 0.000 1.075 382 A CA -0.802 51.264 52.037 0.048 0.000 0.714 382 A CB 1.012 20.036 19.000 0.040 0.000 1.299 382 A HN 0.689 nan 8.150 nan 0.000 0.407 383 T N -0.148 114.294 114.554 -0.186 0.000 2.814 383 T HA 0.377 4.733 4.350 0.011 0.000 0.297 383 T C 1.094 175.677 174.700 -0.196 0.000 0.956 383 T CA 0.243 62.120 62.100 -0.372 0.000 1.123 383 T CB 0.823 69.434 68.868 -0.428 0.000 0.902 383 T HN 1.287 nan 8.240 nan 0.000 0.528 384 S N 1.350 116.942 115.700 -0.179 0.000 2.527 384 S HA 0.123 4.600 4.470 0.011 0.000 0.222 384 S C 0.450 175.016 174.600 -0.058 0.000 0.985 384 S CA -0.176 57.981 58.200 -0.072 0.000 0.921 384 S CB -0.142 63.051 63.200 -0.010 0.000 0.772 384 S HN 0.774 nan 8.310 nan 0.000 0.529 385 E N 0.695 120.836 120.200 -0.098 0.000 2.458 385 E HA 0.378 4.735 4.350 0.011 0.000 0.278 385 E C -1.538 175.011 176.600 -0.084 0.000 1.004 385 E CA -0.795 55.568 56.400 -0.062 0.000 0.823 385 E CB 0.755 30.435 29.700 -0.032 0.000 1.396 385 E HN 0.050 nan 8.360 nan 0.000 0.463 386 D N 0.406 120.781 120.400 -0.042 0.000 2.406 386 D HA 0.364 5.010 4.640 0.011 0.000 0.234 386 D C -0.454 175.827 176.300 -0.033 0.000 1.196 386 D CA 0.776 54.761 54.000 -0.024 0.000 0.881 386 D CB 0.482 41.285 40.800 0.005 0.000 1.205 386 D HN 0.505 nan 8.370 nan 0.000 0.453 387 A N 0.259 123.078 122.820 -0.001 0.000 2.612 387 A HA 0.585 4.911 4.320 0.011 0.000 0.293 387 A C -1.550 176.091 177.584 0.095 0.000 1.075 387 A CA -0.704 51.355 52.037 0.036 0.000 0.680 387 A CB 1.403 20.388 19.000 -0.025 0.000 1.279 387 A HN 0.245 nan 8.150 nan 0.000 0.411 388 V N 0.926 120.911 119.914 0.118 0.000 2.487 388 V HA 0.660 4.787 4.120 0.011 0.000 0.298 388 V C -0.710 175.463 176.094 0.131 0.000 1.028 388 V CA -0.546 61.823 62.300 0.115 0.000 0.860 388 V CB 1.422 33.289 31.823 0.073 0.000 0.991 388 V HN 0.787 nan 8.190 nan 0.000 0.427 389 V N 5.225 125.226 119.914 0.145 0.000 2.577 389 V HA 0.571 4.697 4.120 0.011 0.000 0.303 389 V C 0.341 176.518 176.094 0.138 0.000 1.042 389 V CA -1.010 61.362 62.300 0.120 0.000 0.872 389 V CB 1.782 33.675 31.823 0.117 0.000 0.998 389 V HN 0.893 nan 8.190 nan 0.000 0.423 390 R N 2.989 123.529 120.500 0.067 0.000 3.322 390 R HA -0.214 4.132 4.340 0.011 0.000 0.253 390 R C 1.100 177.314 176.300 -0.144 0.000 0.987 390 R CA 0.773 56.885 56.100 0.020 0.000 0.666 390 R CB -1.748 28.619 30.300 0.112 0.000 1.072 390 R HN 1.831 nan 8.270 nan 0.000 0.447 391 G N -0.828 107.899 108.800 -0.121 0.000 2.225 391 G HA2 -0.356 3.610 3.960 0.011 0.000 0.267 391 G HA3 -0.356 3.610 3.960 0.011 0.000 0.267 391 G C -0.201 174.516 174.900 -0.306 0.000 1.024 391 G CA 0.904 45.881 45.100 -0.205 0.000 0.784 391 G HN 0.569 nan 8.290 nan 0.000 0.507 392 Y N -0.652 119.656 120.300 0.013 0.000 2.524 392 Y HA 0.683 5.238 4.550 0.009 0.000 0.344 392 Y C 0.548 176.470 175.900 0.036 0.000 1.012 392 Y CA -0.519 57.589 58.100 0.013 0.000 1.068 392 Y CB 2.164 40.599 38.460 -0.042 0.000 1.249 392 Y HN 0.176 nan 8.280 nan 0.000 0.468 393 S N 2.378 118.238 115.700 0.266 0.000 2.489 393 S HA 0.650 5.126 4.470 0.011 0.000 0.291 393 S C -0.983 173.774 174.600 0.262 0.000 1.151 393 S CA -0.456 57.872 58.200 0.214 0.000 1.082 393 S CB 0.073 63.388 63.200 0.191 0.000 1.019 393 S HN 0.531 nan 8.310 nan 0.000 0.492 394 I N 6.061 126.748 120.570 0.195 0.000 2.495 394 I HA 0.321 4.497 4.170 0.011 0.000 0.277 394 I C -2.436 173.756 176.117 0.125 0.000 1.045 394 I CA -2.316 59.105 61.300 0.200 0.000 1.135 394 I CB 1.864 39.929 38.000 0.108 0.000 1.241 394 I HN 0.428 nan 8.210 nan 0.000 0.469 395 P HA -0.018 nan 4.420 nan 0.000 0.268 395 P C -0.246 177.055 177.300 0.001 0.000 1.208 395 P CA -0.334 62.794 63.100 0.047 0.000 0.777 395 P CB 0.572 32.279 31.700 0.012 0.000 0.875 396 K N 1.680 122.066 120.400 -0.025 0.000 2.586 396 K HA 0.043 4.369 4.320 0.011 0.000 0.280 396 K C 1.184 177.764 176.600 -0.033 0.000 0.972 396 K CA 1.237 57.496 56.287 -0.046 0.000 1.040 396 K CB -0.809 31.672 32.500 -0.031 0.000 0.870 396 K HN 0.772 nan 8.250 nan 0.000 0.497 397 G N 2.237 111.012 108.800 -0.041 0.000 2.205 397 G HA2 -0.262 3.704 3.960 0.011 0.000 0.261 397 G HA3 -0.262 3.704 3.960 0.011 0.000 0.261 397 G C 0.139 175.036 174.900 -0.004 0.000 0.980 397 G CA 0.483 45.572 45.100 -0.018 0.000 0.632 397 G HN 0.721 nan 8.290 nan 0.000 0.533 398 T N 2.284 116.838 114.554 0.001 0.000 2.930 398 T HA 0.435 4.792 4.350 0.011 0.000 0.306 398 T C 0.765 175.483 174.700 0.030 0.000 1.045 398 T CA 0.823 62.947 62.100 0.040 0.000 1.134 398 T CB 1.074 70.012 68.868 0.115 0.000 0.961 398 T HN 0.262 nan 8.240 nan 0.000 0.545 399 T N 3.530 118.104 114.554 0.032 0.000 2.834 399 T HA 0.325 4.681 4.350 0.011 0.000 0.298 399 T C 0.131 174.823 174.700 -0.013 0.000 0.966 399 T CA -0.432 61.679 62.100 0.017 0.000 1.141 399 T CB 0.202 69.059 68.868 -0.019 0.000 0.905 399 T HN 0.345 nan 8.240 nan 0.000 0.535 400 V N 5.675 125.608 119.914 0.032 0.000 2.384 400 V HA 0.456 4.583 4.120 0.011 0.000 0.287 400 V C 0.074 176.171 176.094 0.005 0.000 1.020 400 V CA -0.815 61.504 62.300 0.031 0.000 0.850 400 V CB 1.389 33.320 31.823 0.180 0.000 0.987 400 V HN 0.786 nan 8.190 nan 0.000 0.436 401 I N 4.376 124.873 120.570 -0.122 0.000 2.339 401 I HA 0.332 4.508 4.170 0.011 0.000 0.290 401 I C 0.471 176.570 176.117 -0.032 0.000 0.994 401 I CA -0.250 60.980 61.300 -0.117 0.000 1.191 401 I CB 2.099 39.923 38.000 -0.295 0.000 1.343 401 I HN 0.728 nan 8.210 nan 0.000 0.458 402 T N 1.906 116.505 114.554 0.075 0.000 2.747 402 T HA 0.185 4.542 4.350 0.011 0.000 0.301 402 T C 0.184 174.925 174.700 0.067 0.000 0.952 402 T CA -0.811 61.306 62.100 0.028 0.000 0.983 402 T CB 0.331 69.207 68.868 0.013 0.000 0.930 402 T HN 0.420 nan 8.240 nan 0.000 0.494 403 N N 4.444 123.172 118.700 0.047 0.000 2.671 403 N HA 0.099 4.845 4.740 0.011 0.000 0.274 403 N C 1.102 176.652 175.510 0.066 0.000 1.188 403 N CA -0.488 52.623 53.050 0.101 0.000 1.065 403 N CB -0.432 38.136 38.487 0.134 0.000 1.415 403 N HN 0.719 nan 8.380 nan 0.000 0.511 404 L N 1.945 123.188 121.223 0.033 0.000 2.083 404 L HA -0.208 4.139 4.340 0.011 0.000 0.209 404 L C 1.816 178.571 176.870 -0.193 0.000 1.083 404 L CA 1.050 55.826 54.840 -0.107 0.000 0.752 404 L CB -0.602 41.410 42.059 -0.080 0.000 0.899 404 L HN 0.509 nan 8.230 nan 0.000 0.433 405 Y N 1.477 121.698 120.300 -0.132 0.000 2.151 405 Y HA -0.352 4.204 4.550 0.010 0.000 0.284 405 Y C 2.874 178.772 175.900 -0.003 0.000 1.166 405 Y CA 1.882 59.926 58.100 -0.094 0.000 1.163 405 Y CB -0.302 38.072 38.460 -0.143 0.000 0.974 405 Y HN 0.268 nan 8.280 nan 0.000 0.511 406 S N -1.279 114.400 115.700 -0.034 0.000 2.428 406 S HA -0.107 4.370 4.470 0.011 0.000 0.230 406 S C 1.861 176.486 174.600 0.042 0.000 1.014 406 S CA 1.024 59.200 58.200 -0.041 0.000 0.957 406 S CB -0.935 62.337 63.200 0.119 0.000 0.784 406 S HN 0.251 nan 8.310 nan 0.000 0.499 407 V N 1.997 121.916 119.914 0.009 0.000 2.358 407 V HA -0.138 3.988 4.120 0.011 0.000 0.246 407 V C 2.271 178.496 176.094 0.217 0.000 1.047 407 V CA 2.007 64.364 62.300 0.095 0.000 1.035 407 V CB -1.081 30.744 31.823 0.004 0.000 0.658 407 V HN 0.666 nan 8.190 nan 0.000 0.452 408 H N -2.084 117.055 119.070 0.114 0.000 2.547 408 H HA 0.072 4.634 4.556 0.011 0.000 0.272 408 H C 1.198 176.358 175.328 -0.279 0.000 0.989 408 H CA 0.690 56.673 56.048 -0.109 0.000 1.214 408 H CB 0.163 29.873 29.762 -0.087 0.000 1.389 408 H HN 0.392 nan 8.280 nan 0.000 0.577 409 F N 0.378 120.185 119.950 -0.238 0.000 2.668 409 F HA 0.096 4.629 4.527 0.010 0.000 0.301 409 F C 0.532 176.367 175.800 0.058 0.000 1.106 409 F CA -0.708 57.174 58.000 -0.198 0.000 1.289 409 F CB 0.413 39.156 39.000 -0.428 0.000 1.006 409 F HN -0.018 nan 8.300 nan 0.000 0.535 410 D N 1.540 122.167 120.400 0.379 0.000 2.349 410 D HA -0.026 4.620 4.640 0.011 0.000 0.266 410 D C 1.086 177.619 176.300 0.387 0.000 1.293 410 D CA 0.501 54.731 54.000 0.383 0.000 0.926 410 D CB 0.585 41.651 40.800 0.444 0.000 1.090 410 D HN 0.407 nan 8.370 nan 0.000 0.502 411 E N 2.821 123.157 120.200 0.228 0.000 2.478 411 E HA -0.153 4.203 4.350 0.011 0.000 0.198 411 E C 1.479 178.098 176.600 0.032 0.000 1.046 411 E CA 0.223 56.706 56.400 0.140 0.000 0.870 411 E CB 0.289 30.044 29.700 0.091 0.000 0.818 411 E HN 0.474 nan 8.360 nan 0.000 0.527 412 K N 0.221 120.621 120.400 0.000 0.000 2.209 412 K HA -0.157 4.169 4.320 0.011 0.000 0.204 412 K C 0.675 176.947 176.600 -0.547 0.000 1.048 412 K CA 1.226 57.353 56.287 -0.267 0.000 0.940 412 K CB 0.149 32.460 32.500 -0.314 0.000 0.729 412 K HN 0.174 nan 8.250 nan 0.000 0.451 413 Y N -2.414 117.806 120.300 -0.134 0.000 2.527 413 Y HA 0.225 4.781 4.550 0.011 0.000 0.247 413 Y C -0.708 174.770 175.900 -0.704 0.000 1.138 413 Y CA -0.786 57.050 58.100 -0.440 0.000 1.228 413 Y CB 0.701 38.813 38.460 -0.580 0.000 1.252 413 Y HN -0.015 nan 8.280 nan 0.000 0.531 414 W N -0.358 120.947 121.300 0.008 0.000 2.900 414 W HA 0.525 5.191 4.660 0.010 0.000 0.336 414 W C -0.434 176.030 176.519 -0.092 0.000 1.064 414 W CA -1.132 56.169 57.345 -0.074 0.000 1.237 414 W CB 1.186 30.586 29.460 -0.099 0.000 1.391 414 W HN -0.540 nan 8.180 nan 0.000 0.468 415 R N 2.388 122.950 120.500 0.103 0.000 2.216 415 R HA 0.229 4.575 4.340 0.011 0.000 0.332 415 R C -0.491 175.816 176.300 0.012 0.000 1.056 415 R CA -0.170 55.944 56.100 0.023 0.000 0.901 415 R CB -0.588 29.696 30.300 -0.028 0.000 1.039 415 R HN 0.690 nan 8.270 nan 0.000 0.456 416 D N 4.220 124.621 120.400 0.002 0.000 2.705 416 D HA -0.145 4.502 4.640 0.011 0.000 0.240 416 D C -1.586 174.682 176.300 -0.054 0.000 1.137 416 D CA 1.096 55.084 54.000 -0.020 0.000 0.677 416 D CB -0.334 40.433 40.800 -0.056 0.000 1.049 416 D HN 0.520 nan 8.370 nan 0.000 0.427 417 P HA -0.204 nan 4.420 nan 0.000 0.221 417 P C 1.253 178.281 177.300 -0.453 0.000 1.145 417 P CA 1.238 64.097 63.100 -0.403 0.000 0.795 417 P CB 0.220 31.570 31.700 -0.583 0.000 0.775 418 E N 0.612 120.765 120.200 -0.077 0.000 2.511 418 E HA 0.005 4.361 4.350 0.011 0.000 0.196 418 E C -0.020 176.817 176.600 0.395 0.000 1.066 418 E CA 0.205 56.775 56.400 0.283 0.000 0.871 418 E CB -0.624 29.270 29.700 0.324 0.000 0.863 418 E HN 0.070 nan 8.360 nan 0.000 0.520 419 V N 2.108 122.133 119.914 0.185 0.000 2.459 419 V HA 0.259 4.385 4.120 0.011 0.000 0.295 419 V C -0.399 175.637 176.094 -0.096 0.000 1.029 419 V CA -0.988 61.368 62.300 0.094 0.000 0.874 419 V CB 0.940 32.767 31.823 0.007 0.000 0.985 419 V HN 0.152 nan 8.190 nan 0.000 0.438 420 F N 5.060 124.688 119.950 -0.537 0.000 2.494 420 F HA 0.417 4.950 4.527 0.010 0.000 0.369 420 F C 0.133 175.784 175.800 -0.249 0.000 1.098 420 F CA 0.280 57.844 58.000 -0.728 0.000 1.154 420 F CB -0.052 38.426 39.000 -0.871 0.000 1.103 420 F HN 0.680 nan 8.300 nan 0.000 0.549 421 H N 7.742 126.416 119.070 -0.660 0.000 2.699 421 H HA 0.331 4.893 4.556 0.010 0.000 0.256 421 H C -2.341 172.766 175.328 -0.368 0.000 1.376 421 H CA -1.895 53.907 56.048 -0.410 0.000 1.549 421 H CB 0.910 30.544 29.762 -0.214 0.000 1.686 421 H HN 0.281 nan 8.280 nan 0.000 0.550 422 P HA -0.173 nan 4.420 nan 0.000 0.217 422 P C 1.001 178.172 177.300 -0.216 0.000 1.148 422 P CA 1.166 64.016 63.100 -0.417 0.000 0.828 422 P CB 0.486 31.855 31.700 -0.552 0.000 0.783 423 E N -0.479 119.476 120.200 -0.407 0.000 2.265 423 E HA -0.192 4.164 4.350 0.011 0.000 0.196 423 E C 1.975 178.511 176.600 -0.106 0.000 0.996 423 E CA 0.739 56.994 56.400 -0.242 0.000 0.832 423 E CB -0.725 28.750 29.700 -0.375 0.000 0.756 423 E HN 0.408 nan 8.360 nan 0.000 0.491 424 R N -0.125 120.330 120.500 -0.074 0.000 2.249 424 R HA -0.113 4.234 4.340 0.011 0.000 0.230 424 R C 0.920 177.074 176.300 -0.243 0.000 1.121 424 R CA 1.187 57.254 56.100 -0.055 0.000 0.997 424 R CB -0.409 29.870 30.300 -0.036 0.000 0.867 424 R HN 0.151 nan 8.270 nan 0.000 0.465 425 F N 1.032 120.923 119.950 -0.099 0.000 2.693 425 F HA 0.363 4.896 4.527 0.010 0.000 0.303 425 F C 0.201 175.840 175.800 -0.269 0.000 1.097 425 F CA -0.316 57.550 58.000 -0.224 0.000 1.330 425 F CB 0.536 39.445 39.000 -0.153 0.000 1.067 425 F HN -0.121 nan 8.300 nan 0.000 0.565 426 L N 0.331 121.554 121.223 0.000 0.000 2.334 426 L HA 0.369 4.716 4.340 0.011 0.000 0.276 426 L C -0.285 176.582 176.870 -0.005 0.000 1.014 426 L CA -1.242 53.617 54.840 0.031 0.000 0.815 426 L CB 1.309 43.425 42.059 0.094 0.000 1.268 426 L HN -0.006 nan 8.230 nan 0.000 0.428 427 D N 0.929 121.343 120.400 0.023 0.000 2.440 427 D HA 0.233 4.879 4.640 0.011 0.000 0.269 427 D C 1.246 177.574 176.300 0.046 0.000 1.249 427 D CA 0.050 54.060 54.000 0.015 0.000 1.055 427 D CB 0.459 41.266 40.800 0.013 0.000 1.104 427 D HN 0.604 nan 8.370 nan 0.000 0.561 428 S N -0.664 115.056 115.700 0.032 0.000 2.370 428 S HA -0.153 4.323 4.470 0.011 0.000 0.226 428 S C 1.896 176.540 174.600 0.072 0.000 1.033 428 S CA 1.755 59.978 58.200 0.038 0.000 1.011 428 S CB -0.893 62.318 63.200 0.018 0.000 0.852 428 S HN 0.409 nan 8.310 nan 0.000 0.457 429 S N 0.146 115.918 115.700 0.119 0.000 2.603 429 S HA 0.377 4.853 4.470 0.011 0.000 0.229 429 S C 1.616 176.371 174.600 0.258 0.000 0.972 429 S CA 0.617 58.945 58.200 0.213 0.000 0.935 429 S CB -0.220 63.142 63.200 0.271 0.000 0.769 429 S HN 1.503 nan 8.310 nan 0.000 0.536 430 G N 0.164 109.063 108.800 0.165 0.000 2.159 430 G HA2 -0.280 3.687 3.960 0.011 0.000 0.256 430 G HA3 -0.280 3.687 3.960 0.011 0.000 0.256 430 G C -0.060 174.851 174.900 0.018 0.000 0.977 430 G CA -0.028 45.111 45.100 0.064 0.000 0.652 430 G HN 0.492 nan 8.290 nan 0.000 0.531 431 Y N -0.832 119.504 120.300 0.060 0.000 2.334 431 Y HA 0.615 5.171 4.550 0.011 0.000 0.325 431 Y C 0.625 176.591 175.900 0.111 0.000 1.308 431 Y CA -1.232 56.919 58.100 0.085 0.000 1.389 431 Y CB 0.450 38.942 38.460 0.053 0.000 1.328 431 Y HN 0.120 nan 8.280 nan 0.000 0.532 432 F N 2.140 122.186 119.950 0.160 0.000 2.438 432 F HA 0.518 5.051 4.527 0.010 0.000 0.360 432 F C 0.078 175.923 175.800 0.076 0.000 1.118 432 F CA -1.106 56.941 58.000 0.078 0.000 1.164 432 F CB -0.267 38.733 39.000 0.000 0.000 1.131 432 F HN 0.440 nan 8.300 nan 0.000 0.527 433 A N 5.863 128.335 122.820 -0.581 0.000 2.302 433 A HA 0.578 4.904 4.320 0.011 0.000 0.295 433 A C 0.153 177.342 177.584 -0.658 0.000 1.235 433 A CA -0.362 51.398 52.037 -0.462 0.000 0.876 433 A CB -0.388 18.438 19.000 -0.291 0.000 1.133 433 A HN 0.975 nan 8.150 nan 0.000 0.533 434 K N 3.324 123.510 120.400 -0.357 0.000 2.368 434 K HA 0.402 4.728 4.320 0.011 0.000 0.282 434 K C -0.097 176.421 176.600 -0.136 0.000 1.035 434 K CA -0.096 56.100 56.287 -0.151 0.000 0.973 434 K CB 0.114 32.625 32.500 0.018 0.000 0.957 434 K HN 0.729 nan 8.250 nan 0.000 0.474 435 K N 1.673 122.039 120.400 -0.057 0.000 2.203 435 K HA 0.198 4.524 4.320 0.011 0.000 0.251 435 K C 0.728 177.258 176.600 -0.116 0.000 0.944 435 K CA -0.308 55.871 56.287 -0.180 0.000 0.829 435 K CB 1.929 34.247 32.500 -0.303 0.000 1.125 435 K HN 0.877 nan 8.250 nan 0.000 0.430 436 E N 0.495 120.535 120.200 -0.266 0.000 2.276 436 E HA 0.036 4.392 4.350 0.011 0.000 0.193 436 E C 0.789 177.004 176.600 -0.641 0.000 0.983 436 E CA 0.311 56.525 56.400 -0.310 0.000 0.861 436 E CB 0.156 29.691 29.700 -0.276 0.000 0.817 436 E HN 0.477 nan 8.360 nan 0.000 0.485 437 A N 1.378 123.738 122.820 -0.767 0.000 2.416 437 A HA 0.240 4.567 4.320 0.011 0.000 0.252 437 A C 0.122 177.834 177.584 0.212 0.000 1.353 437 A CA -0.139 51.445 52.037 -0.756 0.000 0.996 437 A CB -0.428 18.113 19.000 -0.764 0.000 0.961 437 A HN 0.260 nan 8.150 nan 0.000 0.523 438 L N 0.471 121.846 121.223 0.254 0.000 2.319 438 L HA 0.556 4.902 4.340 0.011 0.000 0.281 438 L C -0.095 177.027 176.870 0.420 0.000 1.005 438 L CA -0.246 54.890 54.840 0.493 0.000 0.828 438 L CB 1.988 44.355 42.059 0.514 0.000 1.227 438 L HN 0.267 nan 8.230 nan 0.000 0.415 439 V N 3.381 123.682 119.914 0.646 0.000 2.965 439 V HA 0.406 4.532 4.120 0.011 0.000 0.403 439 V C -2.164 174.155 176.094 0.374 0.000 1.393 439 V CA -0.436 62.115 62.300 0.419 0.000 1.554 439 V CB 0.449 32.437 31.823 0.275 0.000 1.360 439 V HN 0.647 nan 8.190 nan 0.000 0.657 440 P HA 0.078 nan 4.420 nan 0.000 0.233 440 P C 0.757 177.912 177.300 -0.243 0.000 1.167 440 P CA 0.907 64.035 63.100 0.046 0.000 0.770 440 P CB 0.047 31.618 31.700 -0.214 0.000 0.837 441 F N -0.801 119.254 119.950 0.175 0.000 2.653 441 F HA 0.296 4.829 4.527 0.010 0.000 0.304 441 F C 1.332 177.243 175.800 0.185 0.000 1.092 441 F CA -0.024 58.071 58.000 0.158 0.000 1.279 441 F CB -0.032 39.064 39.000 0.159 0.000 1.044 441 F HN -0.129 nan 8.300 nan 0.000 0.564 442 S N 0.012 115.887 115.700 0.293 0.000 3.740 442 S HA -0.129 4.347 4.470 0.011 0.000 0.637 442 S C -0.789 173.962 174.600 0.251 0.000 2.126 442 S CA -0.004 58.341 58.200 0.242 0.000 2.309 442 S CB -0.779 62.569 63.200 0.248 0.000 0.330 442 S HN 0.207 nan 8.310 nan 0.000 1.786 443 L N 0.536 121.873 121.223 0.189 0.000 2.403 443 L HA 0.780 5.126 4.340 0.011 0.000 0.253 443 L C 0.732 177.681 176.870 0.132 0.000 1.045 443 L CA -0.237 54.679 54.840 0.126 0.000 0.845 443 L CB 1.429 43.509 42.059 0.035 0.000 1.447 443 L HN 1.766 nan 8.230 nan 0.000 0.411 444 G N 0.155 109.007 108.800 0.086 0.000 2.698 444 G HA2 -0.168 3.798 3.960 0.011 0.000 0.225 444 G HA3 -0.168 3.798 3.960 0.011 0.000 0.225 444 G C 0.296 175.342 174.900 0.244 0.000 1.345 444 G CA -0.246 44.907 45.100 0.089 0.000 0.871 444 G HN 0.570 nan 8.290 nan 0.000 0.540 445 R N -0.095 120.503 120.500 0.164 0.000 2.170 445 R HA -0.075 4.271 4.340 0.011 0.000 0.242 445 R C 2.219 178.726 176.300 0.344 0.000 1.145 445 R CA 1.584 57.834 56.100 0.249 0.000 0.984 445 R CB -0.228 30.069 30.300 -0.005 0.000 0.869 445 R HN 0.451 nan 8.270 nan 0.000 0.455 446 R N 1.094 121.739 120.500 0.243 0.000 2.393 446 R HA 0.035 4.381 4.340 0.011 0.000 0.244 446 R C 0.385 176.810 176.300 0.209 0.000 0.920 446 R CA -0.131 56.109 56.100 0.234 0.000 1.076 446 R CB -0.309 30.068 30.300 0.129 0.000 1.119 446 R HN 0.456 nan 8.270 nan 0.000 0.524 447 H N -0.552 118.646 119.070 0.213 0.000 3.073 447 H HA -0.081 4.481 4.556 0.010 0.000 0.340 447 H C 0.157 175.601 175.328 0.193 0.000 1.054 447 H CA -0.088 56.078 56.048 0.198 0.000 1.372 447 H CB 0.389 30.253 29.762 0.170 0.000 1.314 447 H HN -0.041 nan 8.280 nan 0.000 0.603 448 C N 5.075 124.502 119.300 0.211 0.000 2.378 448 C HA -0.085 4.381 4.460 0.011 0.000 0.395 448 C C 2.188 177.147 174.990 -0.053 0.000 1.476 448 C CA 0.357 59.461 59.018 0.143 0.000 1.541 448 C CB -1.940 26.045 27.740 0.409 0.000 2.524 448 C HN 0.889 nan 8.230 nan 0.000 0.595 449 L N 5.341 126.501 121.223 -0.106 0.000 2.446 449 L HA 0.289 4.636 4.340 0.011 0.000 0.219 449 L C 1.771 178.555 176.870 -0.143 0.000 1.116 449 L CA 1.505 56.239 54.840 -0.176 0.000 0.844 449 L CB -0.287 41.642 42.059 -0.217 0.000 0.970 449 L HN 0.857 nan 8.230 nan 0.000 0.457 450 G N -0.558 108.189 108.800 -0.087 0.000 3.605 450 G HA2 -0.004 3.962 3.960 0.011 0.000 0.277 450 G HA3 -0.004 3.962 3.960 0.011 0.000 0.277 450 G C 0.951 175.839 174.900 -0.020 0.000 1.093 450 G CA 0.054 45.138 45.100 -0.026 0.000 0.821 450 G HN 0.450 nan 8.290 nan 0.000 0.532 451 E N 0.316 120.430 120.200 -0.144 0.000 2.038 451 E HA -0.289 4.067 4.350 0.011 0.000 0.195 451 E C 1.931 178.302 176.600 -0.380 0.000 1.000 451 E CA 1.314 57.382 56.400 -0.555 0.000 0.803 451 E CB -0.136 29.162 29.700 -0.671 0.000 0.750 451 E HN 0.515 nan 8.360 nan 0.000 0.448 452 H N 0.002 118.877 119.070 -0.325 0.000 2.319 452 H HA -0.162 4.401 4.556 0.011 0.000 0.299 452 H C 1.982 177.072 175.328 -0.397 0.000 1.092 452 H CA 1.889 57.703 56.048 -0.390 0.000 1.302 452 H CB -0.369 29.058 29.762 -0.558 0.000 1.373 452 H HN 0.242 nan 8.280 nan 0.000 0.497 453 L N 0.320 121.401 121.223 -0.237 0.000 2.046 453 L HA -0.050 4.296 4.340 0.011 0.000 0.208 453 L C 2.478 179.312 176.870 -0.061 0.000 1.077 453 L CA 1.987 56.782 54.840 -0.076 0.000 0.747 453 L CB -1.351 40.891 42.059 0.304 0.000 0.896 453 L HN 0.389 nan 8.230 nan 0.000 0.432 454 A N -0.326 122.494 122.820 -0.000 0.000 1.908 454 A HA -0.241 4.085 4.320 0.011 0.000 0.218 454 A C 2.396 180.007 177.584 0.045 0.000 1.181 454 A CA 1.967 54.059 52.037 0.093 0.000 0.627 454 A CB -0.533 18.613 19.000 0.243 0.000 0.818 454 A HN 0.537 nan 8.150 nan 0.000 0.445 455 R N -1.105 119.340 120.500 -0.091 0.000 2.075 455 R HA -0.003 4.343 4.340 0.011 0.000 0.232 455 R C 2.309 178.501 176.300 -0.181 0.000 1.126 455 R CA 1.500 57.560 56.100 -0.065 0.000 0.963 455 R CB -0.422 29.839 30.300 -0.065 0.000 0.858 455 R HN 0.533 nan 8.270 nan 0.000 0.435 456 M N 0.716 119.926 119.600 -0.650 0.000 2.065 456 M HA -0.197 4.290 4.480 0.011 0.000 0.259 456 M C 2.052 178.299 176.300 -0.088 0.000 1.069 456 M CA 1.820 56.680 55.300 -0.733 0.000 1.110 456 M CB -0.339 31.743 32.600 -0.863 0.000 1.328 456 M HN 0.165 nan 8.290 nan 0.000 0.405 457 E N 0.111 120.321 120.200 0.018 0.000 2.077 457 E HA -0.207 4.149 4.350 0.011 0.000 0.193 457 E C 1.993 178.815 176.600 0.370 0.000 0.989 457 E CA 1.435 57.985 56.400 0.250 0.000 0.800 457 E CB -0.226 29.668 29.700 0.322 0.000 0.746 457 E HN 0.513 nan 8.360 nan 0.000 0.452 458 M N -0.035 119.723 119.600 0.262 0.000 2.065 458 M HA -0.193 4.294 4.480 0.011 0.000 0.259 458 M C 2.227 178.731 176.300 0.341 0.000 1.069 458 M CA 1.536 56.989 55.300 0.255 0.000 1.110 458 M CB -0.324 32.373 32.600 0.162 0.000 1.328 458 M HN 0.105 nan 8.290 nan 0.000 0.405 459 F N 0.877 120.967 119.950 0.233 0.000 2.102 459 F HA -0.168 4.365 4.527 0.011 0.000 0.298 459 F C 1.868 177.846 175.800 0.298 0.000 1.105 459 F CA 1.597 59.783 58.000 0.310 0.000 1.239 459 F CB -0.236 39.025 39.000 0.435 0.000 0.991 459 F HN -0.036 nan 8.300 nan 0.000 0.474 460 L N -1.385 119.971 121.223 0.221 0.000 2.056 460 L HA -0.186 4.160 4.340 0.011 0.000 0.207 460 L C 2.424 179.250 176.870 -0.073 0.000 1.078 460 L CA 1.224 56.064 54.840 -0.001 0.000 0.749 460 L CB -0.807 41.218 42.059 -0.057 0.000 0.901 460 L HN 0.098 nan 8.230 nan 0.000 0.433 461 F N -1.157 118.852 119.950 0.097 0.000 2.146 461 F HA -0.230 4.303 4.527 0.010 0.000 0.298 461 F C 2.344 178.259 175.800 0.192 0.000 1.096 461 F CA 1.254 59.315 58.000 0.100 0.000 1.275 461 F CB -0.302 38.696 39.000 -0.003 0.000 1.008 461 F HN -0.046 nan 8.300 nan 0.000 0.480 462 F N 1.322 121.397 119.950 0.208 0.000 2.084 462 F HA -0.210 4.323 4.527 0.011 0.000 0.296 462 F C 2.776 178.609 175.800 0.055 0.000 1.111 462 F CA 2.037 60.120 58.000 0.139 0.000 1.224 462 F CB -1.025 38.030 39.000 0.091 0.000 0.991 462 F HN -0.005 nan 8.300 nan 0.000 0.471 463 T N -1.174 113.316 114.554 -0.106 0.000 2.737 463 T HA -0.075 4.282 4.350 0.011 0.000 0.265 463 T C 2.209 176.842 174.700 -0.112 0.000 1.038 463 T CA 1.074 63.021 62.100 -0.256 0.000 1.144 463 T CB -1.303 67.291 68.868 -0.456 0.000 0.866 463 T HN 0.251 nan 8.240 nan 0.000 0.434 464 A N 1.396 124.199 122.820 -0.028 0.000 1.978 464 A HA 0.069 4.395 4.320 0.011 0.000 0.220 464 A C 2.331 180.001 177.584 0.144 0.000 1.170 464 A CA 1.722 53.789 52.037 0.050 0.000 0.636 464 A CB -0.881 18.159 19.000 0.066 0.000 0.810 464 A HN 0.517 nan 8.150 nan 0.000 0.448 465 L N -0.698 120.661 121.223 0.227 0.000 2.068 465 L HA 0.041 4.387 4.340 0.011 0.000 0.204 465 L C 2.157 179.169 176.870 0.236 0.000 1.076 465 L CA 1.541 56.603 54.840 0.369 0.000 0.753 465 L CB -0.293 42.051 42.059 0.476 0.000 0.910 465 L HN 0.350 nan 8.230 nan 0.000 0.439 466 L N -0.629 120.593 121.223 -0.001 0.000 2.313 466 L HA -0.121 4.225 4.340 0.011 0.000 0.214 466 L C 2.544 179.390 176.870 -0.041 0.000 1.119 466 L CA 1.061 55.863 54.840 -0.063 0.000 0.809 466 L CB -0.530 41.358 42.059 -0.284 0.000 0.933 466 L HN 0.526 nan 8.230 nan 0.000 0.449 467 Q N 0.807 120.577 119.800 -0.049 0.000 2.061 467 Q HA -0.279 4.067 4.340 0.011 0.000 0.204 467 Q C 2.320 178.263 176.000 -0.096 0.000 0.984 467 Q CA 1.995 57.772 55.803 -0.043 0.000 0.846 467 Q CB 0.060 28.782 28.738 -0.027 0.000 0.902 467 Q HN 0.330 nan 8.270 nan 0.000 0.421 468 R N -1.559 118.846 120.500 -0.157 0.000 2.140 468 R HA 0.111 4.458 4.340 0.011 0.000 0.213 468 R C -0.404 175.526 176.300 -0.617 0.000 1.059 468 R CA 0.309 56.140 56.100 -0.448 0.000 1.000 468 R CB 0.386 30.286 30.300 -0.667 0.000 0.910 468 R HN 0.075 nan 8.270 nan 0.000 0.455 469 F N -0.804 119.151 119.950 0.008 0.000 2.563 469 F HA 0.272 4.806 4.527 0.011 0.000 0.316 469 F C -0.299 175.525 175.800 0.040 0.000 1.076 469 F CA -1.345 56.673 58.000 0.030 0.000 0.921 469 F CB 1.406 40.443 39.000 0.061 0.000 1.209 469 F HN -0.033 nan 8.300 nan 0.000 0.462 470 H N 3.120 122.292 119.070 0.169 0.000 2.620 470 H HA 0.582 5.145 4.556 0.011 0.000 0.313 470 H C -1.263 174.147 175.328 0.136 0.000 1.075 470 H CA -0.288 55.825 56.048 0.108 0.000 1.397 470 H CB 0.582 30.387 29.762 0.072 0.000 1.446 470 H HN 0.544 nan 8.280 nan 0.000 0.493 471 L N 6.545 127.479 121.223 -0.483 0.000 2.317 471 L HA 0.429 4.775 4.340 0.011 0.000 0.281 471 L C -0.441 176.087 176.870 -0.570 0.000 1.024 471 L CA -0.810 53.771 54.840 -0.433 0.000 0.810 471 L CB 1.147 43.014 42.059 -0.320 0.000 1.240 471 L HN 0.902 nan 8.230 nan 0.000 0.427 472 H N 0.353 119.120 119.070 -0.505 0.000 3.017 472 H HA 0.544 5.107 4.556 0.011 0.000 0.346 472 H C -1.406 173.732 175.328 -0.317 0.000 1.286 472 H CA -0.980 54.783 56.048 -0.475 0.000 1.120 472 H CB 0.875 30.475 29.762 -0.270 0.000 1.860 472 H HN 0.169 nan 8.280 nan 0.000 0.542 473 F N 1.652 121.555 119.950 -0.077 0.000 2.429 473 F HA 0.308 4.841 4.527 0.010 0.000 0.348 473 F C -1.979 173.795 175.800 -0.043 0.000 1.109 473 F CA -2.685 55.251 58.000 -0.106 0.000 1.232 473 F CB 0.175 39.136 39.000 -0.066 0.000 1.157 473 F HN 0.396 nan 8.300 nan 0.000 0.564 474 P HA -0.013 nan 4.420 nan 0.000 0.271 474 P C -0.281 176.988 177.300 -0.051 0.000 1.220 474 P CA 0.346 63.379 63.100 -0.112 0.000 0.768 474 P CB 0.199 31.778 31.700 -0.202 0.000 0.848 475 H N 1.329 120.500 119.070 0.169 0.000 2.822 475 H HA -0.170 4.393 4.556 0.011 0.000 0.295 475 H C 0.235 175.641 175.328 0.131 0.000 1.151 475 H CA 1.024 57.145 56.048 0.122 0.000 1.151 475 H CB -2.132 27.676 29.762 0.077 0.000 1.343 475 H HN 0.595 nan 8.280 nan 0.000 0.382 476 E N -2.173 118.174 120.200 0.244 0.000 2.325 476 E HA -0.246 4.111 4.350 0.011 0.000 0.232 476 E C 0.413 177.145 176.600 0.221 0.000 1.276 476 E CA 0.777 57.331 56.400 0.256 0.000 0.717 476 E CB -1.375 28.427 29.700 0.171 0.000 1.192 476 E HN 0.425 nan 8.360 nan 0.000 0.380 477 L N 0.414 121.737 121.223 0.166 0.000 2.283 477 L HA 0.150 4.496 4.340 0.011 0.000 0.287 477 L C 0.010 176.760 176.870 -0.199 0.000 1.073 477 L CA -0.500 54.354 54.840 0.022 0.000 0.822 477 L CB 1.300 43.367 42.059 0.014 0.000 1.186 477 L HN -0.051 nan 8.230 nan 0.000 0.436 478 V N 8.796 128.576 119.914 -0.224 0.000 2.540 478 V HA 0.180 4.306 4.120 0.011 0.000 0.297 478 V C -1.434 174.333 176.094 -0.545 0.000 1.024 478 V CA -0.780 61.204 62.300 -0.526 0.000 1.105 478 V CB 0.108 31.788 31.823 -0.238 0.000 0.938 478 V HN 0.818 nan 8.190 nan 0.000 0.482 479 P HA 0.225 nan 4.420 nan 0.000 0.297 479 P C -0.751 176.361 177.300 -0.314 0.000 1.307 479 P CA -0.659 62.159 63.100 -0.470 0.000 0.773 479 P CB 0.534 31.934 31.700 -0.499 0.000 1.265 480 D N -0.282 120.004 120.400 -0.190 0.000 2.417 480 D HA 0.024 4.670 4.640 0.011 0.000 0.250 480 D C 0.580 176.829 176.300 -0.084 0.000 1.166 480 D CA 0.303 54.240 54.000 -0.105 0.000 0.881 480 D CB -0.031 40.736 40.800 -0.055 0.000 1.164 480 D HN 0.192 nan 8.370 nan 0.000 0.467 481 L N 2.984 124.194 121.223 -0.023 0.000 2.640 481 L HA 0.177 4.523 4.340 0.011 0.000 0.230 481 L C 1.261 178.274 176.870 0.238 0.000 1.123 481 L CA -0.237 54.660 54.840 0.095 0.000 0.900 481 L CB -0.136 41.937 42.059 0.024 0.000 1.146 481 L HN 0.262 nan 8.230 nan 0.000 0.484 482 K N 2.296 122.789 120.400 0.155 0.000 2.234 482 K HA 0.316 4.642 4.320 0.011 0.000 0.282 482 K C -2.294 174.442 176.600 0.225 0.000 1.039 482 K CA -1.712 54.672 56.287 0.161 0.000 0.928 482 K CB 1.350 33.898 32.500 0.081 0.000 1.039 482 K HN -0.191 nan 8.250 nan 0.000 0.470 483 P HA 0.130 nan 4.420 nan 0.000 0.275 483 P C -0.844 176.553 177.300 0.162 0.000 1.266 483 P CA -0.288 63.003 63.100 0.319 0.000 0.793 483 P CB 0.547 32.462 31.700 0.357 0.000 1.074 484 R N -0.188 120.391 120.500 0.131 0.000 2.543 484 R HA 0.470 4.816 4.340 0.011 0.000 0.268 484 R C -0.153 176.195 176.300 0.081 0.000 1.067 484 R CA -1.071 55.074 56.100 0.075 0.000 1.142 484 R CB -0.085 30.240 30.300 0.041 0.000 1.110 484 R HN 0.307 nan 8.270 nan 0.000 0.549 485 L N 0.717 121.972 121.223 0.054 0.000 2.410 485 L HA 0.386 4.733 4.340 0.011 0.000 0.273 485 L C 0.090 176.990 176.870 0.050 0.000 1.144 485 L CA 1.185 56.059 54.840 0.056 0.000 0.863 485 L CB 0.725 42.806 42.059 0.036 0.000 1.140 485 L HN 0.821 nan 8.230 nan 0.000 0.463 486 G N 4.160 112.997 108.800 0.062 0.000 2.451 486 G HA2 0.221 4.188 3.960 0.011 0.000 0.292 486 G HA3 0.221 4.188 3.960 0.011 0.000 0.292 486 G C -0.018 174.905 174.900 0.038 0.000 1.427 486 G CA -0.602 44.520 45.100 0.036 0.000 0.792 486 G HN 0.353 nan 8.290 nan 0.000 0.498 487 M N 0.547 120.147 119.600 -0.000 0.000 2.476 487 M HA 0.089 4.576 4.480 0.011 0.000 0.262 487 M C 1.397 177.691 176.300 -0.010 0.000 1.079 487 M CA 1.304 56.591 55.300 -0.022 0.000 1.104 487 M CB -0.973 31.576 32.600 -0.085 0.000 1.409 487 M HN 0.763 nan 8.290 nan 0.000 0.467 488 T N -1.389 113.167 114.554 0.004 0.000 2.908 488 T HA 0.651 5.007 4.350 0.011 0.000 0.290 488 T C -0.301 174.437 174.700 0.065 0.000 1.034 488 T CA -0.886 61.227 62.100 0.022 0.000 1.010 488 T CB 2.106 70.984 68.868 0.018 0.000 1.068 488 T HN 0.097 nan 8.240 nan 0.000 0.481 489 L N 2.974 124.261 121.223 0.107 0.000 2.265 489 L HA 0.452 4.799 4.340 0.011 0.000 0.288 489 L C 0.381 177.496 176.870 0.408 0.000 1.058 489 L CA -0.644 54.334 54.840 0.231 0.000 0.809 489 L CB 0.813 42.981 42.059 0.183 0.000 1.179 489 L HN 0.803 nan 8.230 nan 0.000 0.429 490 Q N 3.650 123.609 119.800 0.265 0.000 2.413 490 Q HA 0.668 5.014 4.340 0.011 0.000 0.276 490 Q C -2.829 173.080 176.000 -0.151 0.000 1.099 490 Q CA -2.342 53.471 55.803 0.016 0.000 0.814 490 Q CB 2.146 30.848 28.738 -0.060 0.000 1.379 490 Q HN 0.220 nan 8.270 nan 0.000 0.436 491 P HA 0.009 nan 4.420 nan 0.000 0.272 491 P C -0.632 176.550 177.300 -0.198 0.000 1.240 491 P CA -0.294 62.440 63.100 -0.611 0.000 0.791 491 P CB 0.509 31.703 31.700 -0.843 0.000 0.978 492 Q N 0.879 120.625 119.800 -0.091 0.000 2.417 492 Q HA 0.199 4.546 4.340 0.011 0.000 0.241 492 Q C -1.998 173.993 176.000 -0.015 0.000 1.008 492 Q CA -1.457 54.322 55.803 -0.040 0.000 0.901 492 Q CB -0.929 27.795 28.738 -0.023 0.000 1.259 492 Q HN 0.316 nan 8.270 nan 0.000 0.489 493 P HA -0.026 nan 4.420 nan 0.000 0.264 493 P C -1.214 176.060 177.300 -0.043 0.000 1.193 493 P CA 0.588 63.631 63.100 -0.095 0.000 0.763 493 P CB -0.107 31.538 31.700 -0.092 0.000 0.810 494 Y N 1.170 121.370 120.300 -0.166 0.000 2.534 494 Y HA 0.655 5.211 4.550 0.010 0.000 0.345 494 Y C -1.496 174.302 175.900 -0.170 0.000 1.031 494 Y CA -1.577 56.413 58.100 -0.183 0.000 1.022 494 Y CB 0.939 39.261 38.460 -0.230 0.000 1.292 494 Y HN 0.071 nan 8.280 nan 0.000 0.459 495 L N 4.332 125.506 121.223 -0.081 0.000 2.360 495 L HA 0.630 4.977 4.340 0.011 0.000 0.271 495 L C -0.422 176.404 176.870 -0.073 0.000 1.057 495 L CA -0.967 53.774 54.840 -0.166 0.000 0.803 495 L CB 1.676 43.678 42.059 -0.095 0.000 1.207 495 L HN 0.722 nan 8.230 nan 0.000 0.445 496 I N 0.234 120.639 120.570 -0.275 0.000 2.802 496 I HA 0.270 4.447 4.170 0.011 0.000 0.298 496 I C -1.104 174.823 176.117 -0.317 0.000 1.176 496 I CA -0.455 60.662 61.300 -0.305 0.000 1.025 496 I CB 2.823 40.493 38.000 -0.551 0.000 1.243 496 I HN 0.582 nan 8.210 nan 0.000 0.424 497 C N 4.731 123.792 119.300 -0.399 0.000 2.273 497 C HA 0.717 5.183 4.460 0.011 0.000 0.328 497 C C 0.599 175.448 174.990 -0.236 0.000 1.275 497 C CA -0.498 58.317 59.018 -0.338 0.000 1.704 497 C CB 0.336 27.690 27.740 -0.643 0.000 2.326 497 C HN 0.726 nan 8.230 nan 0.000 0.517 498 A N 3.716 126.518 122.820 -0.030 0.000 2.256 498 A HA 0.627 4.953 4.320 0.011 0.000 0.317 498 A C -0.384 177.306 177.584 0.177 0.000 1.318 498 A CA -0.307 51.726 52.037 -0.007 0.000 0.894 498 A CB 0.296 19.130 19.000 -0.277 0.000 1.165 498 A HN 0.893 nan 8.150 nan 0.000 0.525 499 E N 1.827 122.208 120.200 0.302 0.000 2.145 499 E HA 0.356 4.713 4.350 0.011 0.000 0.270 499 E C -0.230 176.580 176.600 0.350 0.000 0.906 499 E CA -0.702 55.888 56.400 0.317 0.000 0.761 499 E CB 1.442 31.313 29.700 0.286 0.000 1.116 499 E HN 0.781 nan 8.360 nan 0.000 0.408 500 R N 2.466 123.116 120.500 0.249 0.000 2.590 500 R HA 0.244 4.591 4.340 0.011 0.000 0.274 500 R C 0.387 176.659 176.300 -0.047 0.000 1.061 500 R CA -0.123 55.967 56.100 -0.017 0.000 1.081 500 R CB 1.096 31.316 30.300 -0.133 0.000 0.984 500 R HN 0.469 nan 8.270 nan 0.000 0.448 501 R N 1.486 121.886 120.500 -0.166 0.000 2.040 501 R HA 0.018 4.364 4.340 0.011 0.000 0.219 501 R C 0.442 176.631 176.300 -0.185 0.000 1.216 501 R CA 0.838 56.785 56.100 -0.255 0.000 0.952 501 R CB -0.245 29.732 30.300 -0.538 0.000 0.833 501 R HN 0.709 nan 8.270 nan 0.000 0.456 502 H N 0.655 119.741 119.070 0.027 0.000 2.640 502 H HA 0.099 4.661 4.556 0.011 0.000 0.220 502 H C -0.746 174.648 175.328 0.110 0.000 1.852 502 H CA -0.470 55.619 56.048 0.069 0.000 1.275 502 H CB -0.379 29.428 29.762 0.074 0.000 1.675 502 H HN 0.204 nan 8.280 nan 0.000 0.523 503 H N 3.346 122.431 119.070 0.026 0.000 2.929 503 H HA 0.037 4.599 4.556 0.011 0.000 0.317 503 H C 0.044 175.310 175.328 -0.103 0.000 1.031 503 H CA -0.201 55.781 56.048 -0.109 0.000 1.466 503 H CB 0.074 29.768 29.762 -0.113 0.000 1.482 503 H HN 0.617 nan 8.280 nan 0.000 0.561 504 H N 2.992 121.713 119.070 -0.582 0.000 2.980 504 H HA 0.328 4.891 4.556 0.011 0.000 0.367 504 H C -0.615 174.330 175.328 -0.638 0.000 1.206 504 H CA -1.010 54.686 56.048 -0.586 0.000 1.126 504 H CB 1.085 30.704 29.762 -0.238 0.000 1.838 504 H HN 0.595 nan 8.280 nan 0.000 0.552 505 H N 0.000 119.007 119.070 -0.105 0.000 2.539 505 H HA 0.000 4.562 4.556 0.011 0.000 0.296 505 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 505 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 505 H HN 0.000 nan 8.280 nan 0.000 0.496