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 2cvv_1_A DATA FIRST_RESID 89 DATA SEQUENCE QTTKQFSKVV EDLYRYVNAA TGKPAPMISD DVYNIVMENK DKLNSAIVYD DATA SEQUENCE RDFQYSYFGF KTLERSYLLR INGQVAERPQ HLIMRVALGI HGRDIEAALE DATA SEQUENCE TYNLMSLKYF THASPTLFNA GTPKPQMSSC FLVAMKEDSI EGIYDTLKEC DATA SEQUENCE ALISKTAGGI GLHIHNIRST GSYIAGTNGT SNGLIPMIRV FNNTARYVDQ DATA SEQUENCE GGNKRPGAFA LYLEPWHADI FDFIDIRKNH GKEEIRARDL FPALWIPDLF DATA SEQUENCE MKRVEENGTW TLFSPTSAPG LSDCYGDEFE ALYTRYEKEG RGKTIKAQKL DATA SEQUENCE WYSILEAQTE TGTPFVVYKD ACNRKSNQKN LGVIKSSNLC CEIVEYSAPD DATA SEQUENCE ETAVCNLASV ALPAFIETSE DGKTSTYNFK KLHEIAKVVT RNLNRVIDRN DATA SEQUENCE YYPVEEARKS NMRHRPIALG VQGLADTFML LRLPFDSEEA RLLNIQIFET DATA SEQUENCE IYHASMEASC ELAQKDGPYE TFQGSPASQG ILQFDMWDQK PYGMWDWDTL DATA SEQUENCE RKDIMKHGVR NSLTMAPMPT ASTSQILGYN ECFEPVTSNM YSXXXXXXXF DATA SEQUENCE QVVNPYLLRD LVDLGIWDEG MKQYLITQNG SIQGLPNVPQ ELKDLYKTVW DATA SEQUENCE EISQKTIINM AADRSVYIDQ SHSLNLFLRA PTMGKLTSMH FYGWKKGLKT DATA SEQUENCE GMYYLRTQ 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 89 Q HA 0.000 nan 4.340 nan 0.000 0.214 89 Q C 0.000 176.031 176.000 0.051 0.000 1.003 89 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 89 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 90 T N 0.296 114.882 114.554 0.053 0.000 3.172 90 T HA 0.211 4.563 4.350 0.003 0.000 0.320 90 T C -0.256 174.482 174.700 0.062 0.000 1.085 90 T CA -0.417 61.726 62.100 0.072 0.000 1.052 90 T CB 2.017 70.953 68.868 0.113 0.000 1.107 90 T HN -0.108 nan 8.240 nan 0.000 0.458 91 T N 2.733 117.317 114.554 0.050 0.000 2.923 91 T HA -0.019 4.333 4.350 0.003 0.000 0.309 91 T C 1.372 176.108 174.700 0.060 0.000 1.059 91 T CA 0.542 62.660 62.100 0.031 0.000 1.133 91 T CB 0.628 69.499 68.868 0.006 0.000 1.053 91 T HN 0.593 nan 8.240 nan 0.000 0.530 92 K N 1.531 121.939 120.400 0.013 0.000 2.121 92 K HA 0.084 4.406 4.320 0.003 0.000 0.203 92 K C 1.138 177.794 176.600 0.092 0.000 1.041 92 K CA 0.155 56.425 56.287 -0.029 0.000 0.969 92 K CB 0.138 32.527 32.500 -0.185 0.000 0.799 92 K HN 0.642 nan 8.250 nan 0.000 0.456 93 Q N 0.803 120.642 119.800 0.065 0.000 2.263 93 Q HA -0.127 4.215 4.340 0.003 0.000 0.289 93 Q C 0.553 176.630 176.000 0.128 0.000 1.061 93 Q CA -0.164 55.717 55.803 0.130 0.000 0.927 93 Q CB 0.411 29.189 28.738 0.066 0.000 1.154 93 Q HN 0.280 nan 8.270 nan 0.000 0.378 94 F N 3.425 123.422 119.950 0.079 0.000 2.102 94 F HA -0.209 4.320 4.527 0.003 0.000 0.298 94 F C 2.161 177.905 175.800 -0.093 0.000 1.105 94 F CA 2.124 60.095 58.000 -0.049 0.000 1.239 94 F CB -0.475 38.592 39.000 0.112 0.000 0.991 94 F HN 0.715 nan 8.300 nan 0.000 0.474 95 S N -0.331 115.253 115.700 -0.194 0.000 2.402 95 S HA -0.227 4.245 4.470 0.003 0.000 0.229 95 S C 2.034 176.503 174.600 -0.218 0.000 1.021 95 S CA 1.183 59.197 58.200 -0.311 0.000 0.974 95 S CB -0.622 62.502 63.200 -0.126 0.000 0.800 95 S HN 0.468 nan 8.310 nan 0.000 0.484 96 K N 1.524 121.846 120.400 -0.130 0.000 2.057 96 K HA 0.042 4.364 4.320 0.003 0.000 0.206 96 K C 1.844 178.373 176.600 -0.118 0.000 1.050 96 K CA 1.446 57.684 56.287 -0.082 0.000 0.935 96 K CB -0.687 31.789 32.500 -0.040 0.000 0.715 96 K HN 0.264 nan 8.250 nan 0.000 0.439 97 V N 0.246 120.031 119.914 -0.216 0.000 2.295 97 V HA -0.227 3.895 4.120 0.003 0.000 0.246 97 V C 2.256 178.227 176.094 -0.206 0.000 1.049 97 V CA 1.696 63.855 62.300 -0.235 0.000 1.024 97 V CB -0.327 31.243 31.823 -0.423 0.000 0.648 97 V HN 0.177 nan 8.190 nan 0.000 0.447 98 V N 0.064 119.773 119.914 -0.342 0.000 2.282 98 V HA -0.318 3.804 4.120 0.003 0.000 0.249 98 V C 2.535 178.645 176.094 0.025 0.000 1.057 98 V CA 2.396 64.572 62.300 -0.206 0.000 1.032 98 V CB -0.716 30.889 31.823 -0.364 0.000 0.645 98 V HN 0.612 nan 8.190 nan 0.000 0.447 99 E N 0.842 121.066 120.200 0.039 0.000 2.033 99 E HA -0.253 4.099 4.350 0.003 0.000 0.199 99 E C 1.814 178.482 176.600 0.114 0.000 1.011 99 E CA 2.112 58.609 56.400 0.163 0.000 0.815 99 E CB -0.472 29.290 29.700 0.103 0.000 0.755 99 E HN 0.647 nan 8.360 nan 0.000 0.451 100 D N 0.226 120.656 120.400 0.050 0.000 2.103 100 D HA -0.206 4.436 4.640 0.003 0.000 0.190 100 D C 2.205 178.547 176.300 0.070 0.000 0.997 100 D CA 1.423 55.454 54.000 0.051 0.000 0.833 100 D CB -0.643 40.172 40.800 0.026 0.000 0.961 100 D HN 0.234 nan 8.370 nan 0.000 0.447 101 L N -0.365 120.883 121.223 0.041 0.000 1.997 101 L HA -0.272 4.070 4.340 0.003 0.000 0.216 101 L C 2.580 179.495 176.870 0.076 0.000 1.074 101 L CA 1.571 56.431 54.840 0.033 0.000 0.763 101 L CB -0.639 41.429 42.059 0.016 0.000 0.890 101 L HN 0.110 nan 8.230 nan 0.000 0.434 102 Y N 0.563 120.830 120.300 -0.056 0.000 2.274 102 Y HA -0.160 4.392 4.550 0.003 0.000 0.290 102 Y C 2.487 178.291 175.900 -0.160 0.000 1.145 102 Y CA 1.352 59.361 58.100 -0.150 0.000 1.203 102 Y CB -0.000 38.261 38.460 -0.332 0.000 0.984 102 Y HN 0.016 nan 8.280 nan 0.000 0.533 103 R N -0.725 119.718 120.500 -0.094 0.000 2.317 103 R HA -0.036 4.306 4.340 0.003 0.000 0.208 103 R C -0.179 176.069 176.300 -0.086 0.000 0.914 103 R CA -0.196 55.820 56.100 -0.140 0.000 1.060 103 R CB -1.172 29.108 30.300 -0.034 0.000 1.015 103 R HN 0.326 nan 8.270 nan 0.000 0.498 104 Y N 0.935 121.149 120.300 -0.144 0.000 2.890 104 Y HA -0.073 4.479 4.550 0.003 0.000 0.341 104 Y C -0.080 175.746 175.900 -0.123 0.000 1.269 104 Y CA 0.475 58.508 58.100 -0.110 0.000 1.517 104 Y CB 0.553 38.959 38.460 -0.090 0.000 1.314 104 Y HN -0.289 nan 8.280 nan 0.000 0.622 105 V N 6.751 126.091 119.914 -0.957 0.000 2.808 105 V HA 0.149 4.271 4.120 0.003 0.000 0.308 105 V C -0.623 174.860 176.094 -1.019 0.000 1.099 105 V CA -1.549 60.322 62.300 -0.715 0.000 0.920 105 V CB 1.949 33.538 31.823 -0.390 0.000 1.014 105 V HN 0.848 nan 8.190 nan 0.000 0.425 106 N N 3.009 121.360 118.700 -0.583 0.000 2.401 106 N HA 0.196 4.938 4.740 0.003 0.000 0.255 106 N C 0.991 176.374 175.510 -0.212 0.000 1.110 106 N CA 0.501 53.357 53.050 -0.323 0.000 0.949 106 N CB 1.964 40.406 38.487 -0.075 0.000 1.110 106 N HN 0.851 nan 8.380 nan 0.000 0.490 107 A N 4.385 127.097 122.820 -0.180 0.000 1.902 107 A HA -0.116 4.206 4.320 0.003 0.000 0.217 107 A C 2.127 179.668 177.584 -0.073 0.000 1.181 107 A CA 1.745 53.712 52.037 -0.118 0.000 0.623 107 A CB -0.651 18.299 19.000 -0.082 0.000 0.818 107 A HN 0.774 nan 8.150 nan 0.000 0.443 108 A N -1.722 121.069 122.820 -0.048 0.000 2.024 108 A HA -0.097 4.226 4.320 0.003 0.000 0.220 108 A C 2.241 179.803 177.584 -0.038 0.000 1.164 108 A CA 2.450 54.468 52.037 -0.032 0.000 0.643 108 A CB -0.673 18.317 19.000 -0.017 0.000 0.806 108 A HN 0.544 nan 8.150 nan 0.000 0.451 109 T N -3.722 110.802 114.554 -0.050 0.000 2.955 109 T HA 0.386 4.738 4.350 0.003 0.000 0.251 109 T C 1.227 175.891 174.700 -0.060 0.000 1.002 109 T CA 1.266 63.337 62.100 -0.048 0.000 0.970 109 T CB -0.103 68.740 68.868 -0.042 0.000 1.091 109 T HN 1.589 nan 8.240 nan 0.000 0.495 110 G N 2.049 110.800 108.800 -0.082 0.000 2.148 110 G HA2 -0.221 3.741 3.960 0.003 0.000 0.254 110 G HA3 -0.221 3.741 3.960 0.003 0.000 0.254 110 G C -0.080 174.761 174.900 -0.099 0.000 0.981 110 G CA 0.379 45.424 45.100 -0.091 0.000 0.670 110 G HN 0.594 nan 8.290 nan 0.000 0.528 111 K N 0.981 121.319 120.400 -0.102 0.000 2.201 111 K HA 0.446 4.768 4.320 0.003 0.000 0.278 111 K C -2.610 173.910 176.600 -0.134 0.000 1.027 111 K CA -1.870 54.358 56.287 -0.097 0.000 0.909 111 K CB 1.409 33.866 32.500 -0.070 0.000 1.062 111 K HN 0.007 nan 8.250 nan 0.000 0.465 112 P HA 0.054 nan 4.420 nan 0.000 0.276 112 P C -1.175 176.055 177.300 -0.117 0.000 1.253 112 P CA -0.196 62.809 63.100 -0.158 0.000 0.766 112 P CB 0.920 32.527 31.700 -0.155 0.000 0.845 113 A N 5.803 128.575 122.820 -0.080 0.000 3.064 113 A HA 0.436 4.758 4.320 0.003 0.000 0.339 113 A C -2.351 175.280 177.584 0.079 0.000 1.078 113 A CA -1.586 50.472 52.037 0.036 0.000 0.869 113 A CB -0.002 19.090 19.000 0.153 0.000 1.067 113 A HN 0.310 nan 8.150 nan 0.000 0.480 114 P HA 0.080 nan 4.420 nan 0.000 0.264 114 P C 0.335 177.604 177.300 -0.052 0.000 1.193 114 P CA 0.283 63.291 63.100 -0.154 0.000 0.763 114 P CB 0.701 32.182 31.700 -0.366 0.000 0.810 115 M N 1.892 121.482 119.600 -0.017 0.000 2.333 115 M HA 0.216 4.698 4.480 0.003 0.000 0.257 115 M C 0.377 176.705 176.300 0.047 0.000 1.078 115 M CA 0.277 55.571 55.300 -0.011 0.000 1.005 115 M CB 0.341 32.904 32.600 -0.061 0.000 1.444 115 M HN 0.178 nan 8.290 nan 0.000 0.496 116 I N 0.686 121.334 120.570 0.128 0.000 2.603 116 I HA 0.310 4.482 4.170 0.003 0.000 0.300 116 I C 0.575 176.836 176.117 0.240 0.000 1.017 116 I CA -0.599 60.816 61.300 0.191 0.000 1.098 116 I CB 1.977 40.122 38.000 0.242 0.000 1.279 116 I HN 0.123 nan 8.210 nan 0.000 0.437 117 S N 2.904 118.705 115.700 0.169 0.000 2.603 117 S HA 0.162 4.634 4.470 0.003 0.000 0.268 117 S C 0.639 175.369 174.600 0.216 0.000 1.317 117 S CA -0.570 57.727 58.200 0.162 0.000 1.012 117 S CB 1.266 64.526 63.200 0.099 0.000 0.926 117 S HN 0.522 nan 8.310 nan 0.000 0.539 118 D N 1.470 122.001 120.400 0.219 0.000 2.108 118 D HA -0.191 4.451 4.640 0.003 0.000 0.190 118 D C 1.764 178.132 176.300 0.114 0.000 0.995 118 D CA 1.866 55.990 54.000 0.205 0.000 0.834 118 D CB -0.596 40.304 40.800 0.166 0.000 0.967 118 D HN 0.885 nan 8.370 nan 0.000 0.446 119 D N 0.811 121.266 120.400 0.091 0.000 2.123 119 D HA -0.145 4.497 4.640 0.003 0.000 0.196 119 D C 2.047 178.372 176.300 0.041 0.000 0.992 119 D CA 1.129 55.165 54.000 0.059 0.000 0.833 119 D CB -0.119 40.717 40.800 0.060 0.000 0.954 119 D HN 0.091 nan 8.370 nan 0.000 0.455 120 V N 0.236 120.185 119.914 0.057 0.000 2.453 120 V HA -0.211 3.911 4.120 0.003 0.000 0.247 120 V C 2.341 178.435 176.094 0.000 0.000 1.048 120 V CA 1.500 63.828 62.300 0.046 0.000 1.049 120 V CB -1.046 30.822 31.823 0.074 0.000 0.672 120 V HN 0.238 nan 8.190 nan 0.000 0.457 121 Y N 2.216 122.405 120.300 -0.184 0.000 2.053 121 Y HA -0.298 4.254 4.550 0.003 0.000 0.277 121 Y C 2.563 178.299 175.900 -0.274 0.000 1.159 121 Y CA 2.123 59.992 58.100 -0.386 0.000 1.125 121 Y CB -0.559 37.307 38.460 -0.990 0.000 0.969 121 Y HN 0.298 nan 8.280 nan 0.000 0.492 122 N N 0.719 119.281 118.700 -0.230 0.000 2.011 122 N HA -0.271 4.471 4.740 0.003 0.000 0.199 122 N C 2.045 177.435 175.510 -0.200 0.000 1.047 122 N CA 2.239 55.154 53.050 -0.225 0.000 0.863 122 N CB -0.893 37.554 38.487 -0.066 0.000 1.056 122 N HN 0.468 nan 8.380 nan 0.000 0.427 123 I N 0.949 121.455 120.570 -0.106 0.000 2.113 123 I HA -0.321 3.851 4.170 0.003 0.000 0.242 123 I C 2.249 178.306 176.117 -0.100 0.000 1.057 123 I CA 1.216 62.475 61.300 -0.068 0.000 1.314 123 I CB -0.384 37.610 38.000 -0.010 0.000 1.022 123 I HN -0.048 nan 8.210 nan 0.000 0.408 124 V N 0.047 119.875 119.914 -0.144 0.000 2.295 124 V HA -0.313 3.809 4.120 0.003 0.000 0.246 124 V C 2.436 178.410 176.094 -0.199 0.000 1.049 124 V CA 1.691 63.911 62.300 -0.134 0.000 1.024 124 V CB -0.517 31.195 31.823 -0.185 0.000 0.648 124 V HN 0.374 nan 8.190 nan 0.000 0.447 125 M N -0.546 118.838 119.600 -0.359 0.000 2.132 125 M HA -0.127 4.355 4.480 0.003 0.000 0.263 125 M C 2.109 178.294 176.300 -0.191 0.000 1.065 125 M CA 1.494 56.592 55.300 -0.337 0.000 1.122 125 M CB -1.278 31.005 32.600 -0.528 0.000 1.365 125 M HN 0.358 nan 8.290 nan 0.000 0.411 126 E N 0.489 120.590 120.200 -0.166 0.000 2.409 126 E HA -0.135 4.217 4.350 0.003 0.000 0.198 126 E C 0.001 176.563 176.600 -0.064 0.000 1.024 126 E CA 0.700 57.042 56.400 -0.097 0.000 0.861 126 E CB -0.052 29.601 29.700 -0.079 0.000 0.788 126 E HN 0.532 nan 8.360 nan 0.000 0.521 127 N N -0.725 117.939 118.700 -0.060 0.000 2.517 127 N HA 0.022 4.764 4.740 0.003 0.000 0.285 127 N C 0.245 175.747 175.510 -0.014 0.000 1.528 127 N CA -0.135 52.897 53.050 -0.029 0.000 0.892 127 N CB 0.706 39.184 38.487 -0.016 0.000 1.356 127 N HN 0.054 nan 8.380 nan 0.000 0.495 128 K N -0.593 119.790 120.400 -0.029 0.000 2.147 128 K HA -0.079 4.243 4.320 0.003 0.000 0.205 128 K C 0.358 176.971 176.600 0.023 0.000 1.049 128 K CA 1.243 57.527 56.287 -0.005 0.000 0.936 128 K CB 0.157 32.634 32.500 -0.038 0.000 0.722 128 K HN -0.011 nan 8.250 nan 0.000 0.446 129 D N 1.434 121.837 120.400 0.006 0.000 2.091 129 D HA -0.086 4.556 4.640 0.003 0.000 0.199 129 D C 1.852 178.155 176.300 0.005 0.000 0.980 129 D CA 1.058 55.064 54.000 0.010 0.000 0.831 129 D CB -0.057 40.744 40.800 0.002 0.000 0.987 129 D HN 0.245 nan 8.370 nan 0.000 0.460 130 K N 0.119 120.516 120.400 -0.006 0.000 2.020 130 K HA -0.168 4.154 4.320 0.003 0.000 0.212 130 K C 2.034 178.611 176.600 -0.040 0.000 1.050 130 K CA 0.908 57.182 56.287 -0.021 0.000 0.929 130 K CB -0.116 32.371 32.500 -0.022 0.000 0.714 130 K HN -0.041 nan 8.250 nan 0.000 0.443 131 L N 1.796 123.007 121.223 -0.020 0.000 2.046 131 L HA -0.171 4.171 4.340 0.003 0.000 0.208 131 L C 1.942 178.780 176.870 -0.054 0.000 1.077 131 L CA 1.615 56.429 54.840 -0.044 0.000 0.747 131 L CB -1.058 41.050 42.059 0.083 0.000 0.896 131 L HN 0.274 nan 8.230 nan 0.000 0.432 132 N N -0.757 117.979 118.700 0.061 0.000 2.188 132 N HA -0.118 4.624 4.740 0.003 0.000 0.184 132 N C 1.873 177.407 175.510 0.040 0.000 1.018 132 N CA 1.516 54.631 53.050 0.108 0.000 0.858 132 N CB -0.078 38.492 38.487 0.137 0.000 0.989 132 N HN 0.454 nan 8.380 nan 0.000 0.426 133 S N -0.473 115.228 115.700 0.002 0.000 2.528 133 S HA 0.265 4.737 4.470 0.003 0.000 0.219 133 S C 1.873 176.440 174.600 -0.055 0.000 0.985 133 S CA 0.339 58.539 58.200 -0.000 0.000 0.914 133 S CB 0.232 63.437 63.200 0.008 0.000 0.776 133 S HN 0.274 nan 8.310 nan 0.000 0.526 134 A N 1.466 124.205 122.820 -0.134 0.000 2.016 134 A HA 0.354 4.676 4.320 0.003 0.000 0.217 134 A C 0.925 178.325 177.584 -0.306 0.000 1.162 134 A CA 0.119 52.038 52.037 -0.196 0.000 0.662 134 A CB -0.595 18.256 19.000 -0.249 0.000 0.812 134 A HN 0.556 nan 8.150 nan 0.000 0.450 135 I N 0.538 120.846 120.570 -0.436 0.000 2.752 135 I HA 0.074 4.246 4.170 0.003 0.000 0.287 135 I C -0.597 175.350 176.117 -0.283 0.000 1.188 135 I CA 0.288 61.266 61.300 -0.536 0.000 1.427 135 I CB 1.248 38.804 38.000 -0.740 0.000 1.365 135 I HN -0.074 nan 8.210 nan 0.000 0.585 136 V N 7.364 127.173 119.914 -0.174 0.000 2.305 136 V HA 0.125 4.247 4.120 0.003 0.000 0.275 136 V C -0.107 175.895 176.094 -0.154 0.000 1.020 136 V CA -0.424 61.823 62.300 -0.088 0.000 0.811 136 V CB 0.563 32.390 31.823 0.006 0.000 1.031 136 V HN 0.601 nan 8.190 nan 0.000 0.439 137 Y N 0.473 120.763 120.300 -0.018 0.000 2.574 137 Y HA -0.102 4.450 4.550 0.003 0.000 0.294 137 Y C 2.052 177.840 175.900 -0.187 0.000 1.142 137 Y CA 0.762 58.802 58.100 -0.100 0.000 1.314 137 Y CB -0.055 38.352 38.460 -0.088 0.000 0.991 137 Y HN 0.562 nan 8.280 nan 0.000 0.555 138 D N 0.316 120.749 120.400 0.055 0.000 2.182 138 D HA -0.160 4.482 4.640 0.003 0.000 0.201 138 D C 1.872 178.145 176.300 -0.046 0.000 0.986 138 D CA 1.034 55.093 54.000 0.098 0.000 0.847 138 D CB -0.231 40.671 40.800 0.170 0.000 0.942 138 D HN 0.392 nan 8.370 nan 0.000 0.467 139 R N 0.629 121.082 120.500 -0.079 0.000 2.241 139 R HA -0.103 4.239 4.340 0.003 0.000 0.224 139 R C 1.324 177.559 176.300 -0.108 0.000 1.101 139 R CA 0.696 56.732 56.100 -0.106 0.000 0.995 139 R CB -0.028 30.192 30.300 -0.132 0.000 0.870 139 R HN 0.106 nan 8.270 nan 0.000 0.463 140 D N -0.078 120.202 120.400 -0.201 0.000 2.309 140 D HA -0.136 4.506 4.640 0.003 0.000 0.212 140 D C 0.560 176.763 176.300 -0.161 0.000 0.968 140 D CA 1.039 54.944 54.000 -0.158 0.000 0.882 140 D CB -0.030 40.561 40.800 -0.348 0.000 0.918 140 D HN 0.192 nan 8.370 nan 0.000 0.503 141 F N 0.548 120.535 119.950 0.063 0.000 2.664 141 F HA 0.166 4.695 4.527 0.003 0.000 0.301 141 F C 1.970 177.722 175.800 -0.079 0.000 1.126 141 F CA -0.089 57.908 58.000 -0.006 0.000 1.373 141 F CB -0.115 38.866 39.000 -0.030 0.000 1.042 141 F HN -0.140 nan 8.300 nan 0.000 0.535 142 Q N -0.616 119.142 119.800 -0.069 0.000 2.389 142 Q HA -0.022 4.320 4.340 0.003 0.000 0.204 142 Q C -0.276 175.481 176.000 -0.406 0.000 0.944 142 Q CA 0.599 56.218 55.803 -0.306 0.000 0.908 142 Q CB -0.093 28.321 28.738 -0.541 0.000 1.002 142 Q HN 0.392 nan 8.270 nan 0.000 0.493 143 Y N 1.415 121.682 120.300 -0.056 0.000 2.327 143 Y HA 0.095 4.647 4.550 0.003 0.000 0.336 143 Y C 1.022 176.873 175.900 -0.083 0.000 1.035 143 Y CA -0.801 57.260 58.100 -0.065 0.000 1.165 143 Y CB 0.850 39.319 38.460 0.015 0.000 1.181 143 Y HN -0.071 nan 8.280 nan 0.000 0.494 144 S N 2.221 117.897 115.700 -0.040 0.000 2.572 144 S HA -0.132 4.340 4.470 0.003 0.000 0.267 144 S C 1.027 175.474 174.600 -0.256 0.000 1.361 144 S CA -0.435 57.632 58.200 -0.221 0.000 1.009 144 S CB 0.287 63.289 63.200 -0.329 0.000 0.888 144 S HN 0.764 nan 8.310 nan 0.000 0.553 145 Y N 1.930 121.848 120.300 -0.637 0.000 2.151 145 Y HA -0.174 4.378 4.550 0.003 0.000 0.284 145 Y C 1.539 177.295 175.900 -0.241 0.000 1.166 145 Y CA 2.035 59.871 58.100 -0.440 0.000 1.163 145 Y CB -0.571 37.623 38.460 -0.444 0.000 0.974 145 Y HN 0.697 nan 8.280 nan 0.000 0.511 146 F N -0.949 119.082 119.950 0.136 0.000 2.206 146 F HA 0.129 4.658 4.527 0.004 0.000 0.298 146 F C 2.628 178.436 175.800 0.014 0.000 1.090 146 F CA 0.649 58.687 58.000 0.064 0.000 1.323 146 F CB -1.568 37.496 39.000 0.105 0.000 1.028 146 F HN -0.014 nan 8.300 nan 0.000 0.492 147 G N 0.400 109.258 108.800 0.096 0.000 2.491 147 G HA2 -0.336 3.626 3.960 0.003 0.000 0.218 147 G HA3 -0.336 3.626 3.960 0.003 0.000 0.218 147 G C 1.685 176.594 174.900 0.015 0.000 1.180 147 G CA 1.036 46.184 45.100 0.080 0.000 0.774 147 G HN 0.374 nan 8.290 nan 0.000 0.562 148 F N 1.457 121.328 119.950 -0.130 0.000 2.134 148 F HA 0.031 4.560 4.527 0.003 0.000 0.299 148 F C 2.478 178.150 175.800 -0.213 0.000 1.097 148 F CA 1.639 59.506 58.000 -0.221 0.000 1.264 148 F CB 0.142 39.024 39.000 -0.198 0.000 1.001 148 F HN -0.075 nan 8.300 nan 0.000 0.479 149 K N 0.143 120.478 120.400 -0.108 0.000 2.362 149 K HA -0.033 4.289 4.320 0.003 0.000 0.200 149 K C 1.863 178.394 176.600 -0.115 0.000 1.046 149 K CA 1.311 57.511 56.287 -0.147 0.000 0.952 149 K CB -0.840 31.575 32.500 -0.142 0.000 0.753 149 K HN 0.340 nan 8.250 nan 0.000 0.466 150 T N 1.694 116.195 114.554 -0.090 0.000 2.809 150 T HA 0.030 4.382 4.350 0.003 0.000 0.260 150 T C 2.009 176.699 174.700 -0.018 0.000 1.039 150 T CA 0.451 62.547 62.100 -0.007 0.000 1.141 150 T CB -0.083 68.785 68.868 -0.000 0.000 0.869 150 T HN 0.067 nan 8.240 nan 0.000 0.437 151 L N 0.896 121.971 121.223 -0.247 0.000 2.012 151 L HA -0.152 4.190 4.340 0.003 0.000 0.210 151 L C 2.885 179.605 176.870 -0.249 0.000 1.073 151 L CA 1.674 56.331 54.840 -0.304 0.000 0.748 151 L CB -0.495 41.199 42.059 -0.608 0.000 0.891 151 L HN 0.390 nan 8.230 nan 0.000 0.431 152 E N -0.081 119.826 120.200 -0.489 0.000 2.077 152 E HA -0.257 4.095 4.350 0.003 0.000 0.193 152 E C 2.349 178.870 176.600 -0.132 0.000 0.989 152 E CA 1.004 57.177 56.400 -0.377 0.000 0.800 152 E CB 0.096 29.524 29.700 -0.453 0.000 0.746 152 E HN 0.293 nan 8.360 nan 0.000 0.452 153 R N -0.277 120.183 120.500 -0.065 0.000 2.081 153 R HA -0.086 4.256 4.340 0.003 0.000 0.235 153 R C 1.492 177.789 176.300 -0.005 0.000 1.131 153 R CA 1.810 57.905 56.100 -0.008 0.000 0.960 153 R CB 0.118 30.436 30.300 0.030 0.000 0.856 153 R HN 0.163 nan 8.270 nan 0.000 0.436 154 S N -2.651 113.072 115.700 0.038 0.000 2.998 154 S HA 0.150 4.622 4.470 0.003 0.000 0.256 154 S C 0.294 174.839 174.600 -0.092 0.000 0.970 154 S CA -0.782 57.379 58.200 -0.065 0.000 1.238 154 S CB 0.022 63.148 63.200 -0.123 0.000 1.170 154 S HN 0.213 nan 8.310 nan 0.000 0.663 155 Y N 1.715 122.061 120.300 0.077 0.000 2.576 155 Y HA 0.513 5.065 4.550 0.003 0.000 0.282 155 Y C 0.722 176.659 175.900 0.062 0.000 1.139 155 Y CA -0.472 57.718 58.100 0.151 0.000 1.265 155 Y CB 0.053 38.540 38.460 0.045 0.000 1.376 155 Y HN 0.147 nan 8.280 nan 0.000 0.511 156 L N 2.304 123.598 121.223 0.119 0.000 2.410 156 L HA 0.101 4.443 4.340 0.003 0.000 0.273 156 L C -0.343 176.540 176.870 0.023 0.000 1.152 156 L CA -0.048 54.820 54.840 0.046 0.000 0.855 156 L CB 0.139 42.178 42.059 -0.034 0.000 1.129 156 L HN 0.055 nan 8.230 nan 0.000 0.463 157 L N 4.213 125.454 121.223 0.030 0.000 2.483 157 L HA 0.228 4.570 4.340 0.003 0.000 0.276 157 L C 0.528 177.368 176.870 -0.050 0.000 1.213 157 L CA 0.136 54.963 54.840 -0.021 0.000 0.843 157 L CB 0.060 42.108 42.059 -0.018 0.000 1.107 157 L HN 0.623 nan 8.230 nan 0.000 0.487 158 R N 3.048 123.486 120.500 -0.104 0.000 2.778 158 R HA 0.669 5.011 4.340 0.003 0.000 0.277 158 R C -1.056 175.122 176.300 -0.203 0.000 0.977 158 R CA -0.885 55.147 56.100 -0.113 0.000 0.950 158 R CB 2.085 32.325 30.300 -0.100 0.000 1.165 158 R HN 0.483 nan 8.270 nan 0.000 0.474 159 I N 2.251 122.725 120.570 -0.160 0.000 2.382 159 I HA 0.132 4.304 4.170 0.003 0.000 0.285 159 I C -0.223 175.862 176.117 -0.054 0.000 1.007 159 I CA -0.653 60.521 61.300 -0.211 0.000 1.142 159 I CB 1.353 39.297 38.000 -0.093 0.000 1.289 159 I HN 0.608 nan 8.210 nan 0.000 0.453 160 N N 5.409 124.097 118.700 -0.021 0.000 2.614 160 N HA -0.176 4.566 4.740 0.003 0.000 0.276 160 N C 1.080 176.594 175.510 0.005 0.000 1.119 160 N CA 1.098 54.179 53.050 0.051 0.000 0.742 160 N CB -0.228 38.321 38.487 0.104 0.000 0.900 160 N HN 1.174 nan 8.380 nan 0.000 0.549 161 G N 0.395 109.181 108.800 -0.024 0.000 2.256 161 G HA2 -0.344 3.619 3.960 0.003 0.000 0.279 161 G HA3 -0.344 3.619 3.960 0.003 0.000 0.279 161 G C 0.038 174.928 174.900 -0.017 0.000 0.998 161 G CA 1.139 46.225 45.100 -0.024 0.000 0.720 161 G HN 0.671 nan 8.290 nan 0.000 0.521 162 Q N -0.273 119.517 119.800 -0.017 0.000 2.330 162 Q HA 0.490 4.832 4.340 0.003 0.000 0.269 162 Q C 0.056 176.052 176.000 -0.008 0.000 1.022 162 Q CA -0.762 55.040 55.803 -0.002 0.000 0.796 162 Q CB 2.123 30.868 28.738 0.013 0.000 1.271 162 Q HN 0.094 nan 8.270 nan 0.000 0.450 163 V N 2.878 122.794 119.914 0.004 0.000 2.557 163 V HA -0.014 4.108 4.120 0.003 0.000 0.301 163 V C 0.814 176.926 176.094 0.029 0.000 1.026 163 V CA 1.109 63.413 62.300 0.007 0.000 1.137 163 V CB 0.822 32.653 31.823 0.013 0.000 0.917 163 V HN 0.920 nan 8.190 nan 0.000 0.484 164 A N 4.331 127.166 122.820 0.025 0.000 2.469 164 A HA 0.322 4.644 4.320 0.003 0.000 0.245 164 A C 0.687 178.328 177.584 0.096 0.000 1.221 164 A CA -0.129 51.933 52.037 0.042 0.000 0.946 164 A CB 0.214 19.215 19.000 0.001 0.000 1.049 164 A HN 0.743 nan 8.150 nan 0.000 0.529 165 E N 0.661 120.941 120.200 0.134 0.000 2.176 165 E HA 0.418 4.770 4.350 0.003 0.000 0.267 165 E C -0.594 176.170 176.600 0.273 0.000 0.893 165 E CA -0.666 55.891 56.400 0.261 0.000 0.761 165 E CB 1.183 30.990 29.700 0.178 0.000 1.133 165 E HN 0.358 nan 8.360 nan 0.000 0.409 166 R N 3.703 124.460 120.500 0.428 0.000 2.531 166 R HA 0.149 4.491 4.340 0.003 0.000 0.273 166 R C -1.706 174.575 176.300 -0.032 0.000 1.070 166 R CA -1.592 54.547 56.100 0.065 0.000 1.112 166 R CB 0.412 30.609 30.300 -0.172 0.000 1.049 166 R HN 0.360 nan 8.270 nan 0.000 0.508 167 P HA -0.255 nan 4.420 nan 0.000 0.216 167 P C 0.841 178.090 177.300 -0.084 0.000 1.157 167 P CA 1.382 64.386 63.100 -0.159 0.000 0.880 167 P CB 0.225 31.744 31.700 -0.302 0.000 0.791 168 Q N -1.324 118.404 119.800 -0.119 0.000 2.135 168 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 168 Q C 2.163 178.135 176.000 -0.047 0.000 0.981 168 Q CA 1.737 57.477 55.803 -0.106 0.000 0.856 168 Q CB -1.309 27.237 28.738 -0.320 0.000 0.902 168 Q HN 0.601 nan 8.270 nan 0.000 0.425 169 H N 0.385 119.519 119.070 0.107 0.000 2.321 169 H HA -0.078 4.480 4.556 0.003 0.000 0.300 169 H C 2.255 177.705 175.328 0.203 0.000 1.087 169 H CA 0.987 57.171 56.048 0.226 0.000 1.319 169 H CB -0.097 29.889 29.762 0.373 0.000 1.379 169 H HN 0.117 nan 8.280 nan 0.000 0.501 170 L N 0.819 122.180 121.223 0.230 0.000 2.013 170 L HA -0.212 4.130 4.340 0.003 0.000 0.212 170 L C 2.066 179.016 176.870 0.134 0.000 1.073 170 L CA 1.527 56.463 54.840 0.159 0.000 0.753 170 L CB -0.288 41.818 42.059 0.079 0.000 0.890 170 L HN 0.269 nan 8.230 nan 0.000 0.432 171 I N -1.049 119.580 120.570 0.099 0.000 2.179 171 I HA -0.334 3.838 4.170 0.003 0.000 0.242 171 I C 2.573 178.781 176.117 0.152 0.000 1.088 171 I CA 1.500 62.860 61.300 0.100 0.000 1.357 171 I CB -0.342 37.690 38.000 0.053 0.000 1.051 171 I HN 0.407 nan 8.210 nan 0.000 0.409 172 M N 1.063 120.731 119.600 0.114 0.000 2.080 172 M HA -0.224 4.258 4.480 0.003 0.000 0.260 172 M C 2.368 178.731 176.300 0.104 0.000 1.068 172 M CA 1.793 57.063 55.300 -0.051 0.000 1.109 172 M CB -0.671 31.507 32.600 -0.702 0.000 1.342 172 M HN 0.024 nan 8.290 nan 0.000 0.405 173 R N -0.741 119.901 120.500 0.237 0.000 2.083 173 R HA -0.145 4.197 4.340 0.003 0.000 0.237 173 R C 1.842 178.234 176.300 0.153 0.000 1.137 173 R CA 2.117 58.371 56.100 0.256 0.000 0.951 173 R CB -0.581 29.872 30.300 0.255 0.000 0.851 173 R HN 0.353 nan 8.270 nan 0.000 0.434 174 V N 1.202 121.189 119.914 0.121 0.000 2.233 174 V HA -0.273 3.849 4.120 0.003 0.000 0.247 174 V C 2.559 178.682 176.094 0.049 0.000 1.050 174 V CA 2.069 64.406 62.300 0.062 0.000 1.010 174 V CB -0.972 30.879 31.823 0.046 0.000 0.637 174 V HN 0.614 nan 8.190 nan 0.000 0.444 175 A N -0.362 122.523 122.820 0.109 0.000 1.927 175 A HA -0.225 4.097 4.320 0.003 0.000 0.220 175 A C 2.140 179.831 177.584 0.178 0.000 1.185 175 A CA 2.049 54.193 52.037 0.179 0.000 0.639 175 A CB -0.615 18.524 19.000 0.232 0.000 0.820 175 A HN 0.401 nan 8.150 nan 0.000 0.451 176 L N -0.399 120.908 121.223 0.141 0.000 1.994 176 L HA -0.077 4.265 4.340 0.003 0.000 0.208 176 L C 2.805 179.728 176.870 0.089 0.000 1.071 176 L CA 2.002 56.920 54.840 0.130 0.000 0.745 176 L CB -1.908 40.236 42.059 0.142 0.000 0.892 176 L HN 0.417 nan 8.230 nan 0.000 0.431 177 G N -0.464 108.376 108.800 0.066 0.000 2.469 177 G HA2 -0.261 3.702 3.960 0.003 0.000 0.220 177 G HA3 -0.261 3.702 3.960 0.003 0.000 0.220 177 G C 1.698 176.585 174.900 -0.022 0.000 1.136 177 G CA 1.155 46.273 45.100 0.031 0.000 0.759 177 G HN 0.413 nan 8.290 nan 0.000 0.562 178 I N -0.744 119.770 120.570 -0.093 0.000 2.277 178 I HA -0.037 4.135 4.170 0.003 0.000 0.243 178 I C 2.210 178.190 176.117 -0.229 0.000 1.094 178 I CA 0.845 62.001 61.300 -0.239 0.000 1.393 178 I CB -0.224 37.509 38.000 -0.445 0.000 1.078 178 I HN 0.121 nan 8.210 nan 0.000 0.417 179 H N 0.653 119.742 119.070 0.032 0.000 2.575 179 H HA 0.202 4.760 4.556 0.003 0.000 0.267 179 H C 1.609 176.957 175.328 0.034 0.000 0.966 179 H CA 0.601 56.671 56.048 0.036 0.000 1.165 179 H CB 0.057 29.846 29.762 0.044 0.000 1.433 179 H HN 0.396 nan 8.280 nan 0.000 0.544 180 G N 2.039 110.914 108.800 0.125 0.000 2.698 180 G HA2 -0.424 3.538 3.960 0.003 0.000 0.337 180 G HA3 -0.424 3.538 3.960 0.003 0.000 0.337 180 G C 1.517 176.466 174.900 0.081 0.000 1.286 180 G CA 0.782 45.935 45.100 0.088 0.000 1.000 180 G HN 0.318 nan 8.290 nan 0.000 0.547 181 R N 1.305 121.842 120.500 0.062 0.000 2.148 181 R HA 0.016 4.358 4.340 0.003 0.000 0.223 181 R C 1.201 177.522 176.300 0.036 0.000 1.088 181 R CA 0.814 56.939 56.100 0.041 0.000 0.985 181 R CB -0.806 29.512 30.300 0.031 0.000 0.880 181 R HN 0.581 nan 8.270 nan 0.000 0.451 182 D N 1.365 121.795 120.400 0.050 0.000 2.540 182 D HA -0.041 4.601 4.640 0.003 0.000 0.237 182 D C 1.069 177.371 176.300 0.002 0.000 1.181 182 D CA 0.017 54.032 54.000 0.025 0.000 1.119 182 D CB -0.227 40.598 40.800 0.042 0.000 1.119 182 D HN 0.009 nan 8.370 nan 0.000 0.498 183 I N 2.136 122.705 120.570 -0.002 0.000 2.361 183 I HA -0.225 3.947 4.170 0.003 0.000 0.251 183 I C 2.264 178.358 176.117 -0.039 0.000 1.133 183 I CA 0.840 62.134 61.300 -0.010 0.000 1.413 183 I CB 0.146 38.141 38.000 -0.008 0.000 1.073 183 I HN 0.216 nan 8.210 nan 0.000 0.424 184 E N 0.568 120.737 120.200 -0.052 0.000 2.031 184 E HA -0.191 4.161 4.350 0.003 0.000 0.193 184 E C 2.416 178.947 176.600 -0.115 0.000 0.994 184 E CA 1.556 57.918 56.400 -0.064 0.000 0.800 184 E CB -0.686 28.983 29.700 -0.051 0.000 0.752 184 E HN 0.487 nan 8.360 nan 0.000 0.447 185 A N 1.510 124.206 122.820 -0.206 0.000 1.908 185 A HA -0.132 4.190 4.320 0.003 0.000 0.218 185 A C 2.430 179.665 177.584 -0.581 0.000 1.181 185 A CA 2.353 54.113 52.037 -0.462 0.000 0.627 185 A CB -0.716 17.883 19.000 -0.669 0.000 0.818 185 A HN 0.270 nan 8.150 nan 0.000 0.445 186 A N -0.674 121.952 122.820 -0.323 0.000 1.865 186 A HA -0.106 4.216 4.320 0.003 0.000 0.217 186 A C 2.083 179.697 177.584 0.050 0.000 1.191 186 A CA 1.896 53.938 52.037 0.007 0.000 0.623 186 A CB -0.633 18.412 19.000 0.075 0.000 0.826 186 A HN 0.455 nan 8.150 nan 0.000 0.444 187 L N -0.195 121.028 121.223 -0.000 0.000 2.093 187 L HA -0.115 4.227 4.340 0.003 0.000 0.208 187 L C 2.374 179.296 176.870 0.087 0.000 1.085 187 L CA 2.238 57.102 54.840 0.040 0.000 0.755 187 L CB -0.747 41.308 42.059 -0.006 0.000 0.904 187 L HN 0.645 nan 8.230 nan 0.000 0.435 188 E N -1.219 118.994 120.200 0.022 0.000 2.038 188 E HA -0.243 4.109 4.350 0.003 0.000 0.195 188 E C 1.904 178.562 176.600 0.097 0.000 1.000 188 E CA 1.983 58.403 56.400 0.033 0.000 0.803 188 E CB -0.014 29.677 29.700 -0.014 0.000 0.750 188 E HN 0.418 nan 8.360 nan 0.000 0.448 189 T N 0.161 114.806 114.554 0.152 0.000 2.720 189 T HA -0.218 4.134 4.350 0.003 0.000 0.268 189 T C 1.451 176.233 174.700 0.138 0.000 1.037 189 T CA 1.549 63.823 62.100 0.290 0.000 1.144 189 T CB -0.542 68.609 68.868 0.472 0.000 0.864 189 T HN 0.373 nan 8.240 nan 0.000 0.444 190 Y N 2.836 123.156 120.300 0.033 0.000 2.070 190 Y HA -0.222 4.330 4.550 0.004 0.000 0.280 190 Y C 2.306 178.163 175.900 -0.072 0.000 1.148 190 Y CA 1.547 59.621 58.100 -0.042 0.000 1.125 190 Y CB -0.597 37.813 38.460 -0.083 0.000 0.975 190 Y HN 0.120 nan 8.280 nan 0.000 0.492 191 N N 0.736 119.324 118.700 -0.187 0.000 2.043 191 N HA -0.223 4.519 4.740 0.003 0.000 0.193 191 N C 1.973 177.338 175.510 -0.243 0.000 1.037 191 N CA 2.137 55.030 53.050 -0.261 0.000 0.851 191 N CB -0.745 37.730 38.487 -0.021 0.000 1.027 191 N HN 0.435 nan 8.380 nan 0.000 0.422 192 L N 0.667 121.815 121.223 -0.125 0.000 2.042 192 L HA -0.150 4.192 4.340 0.003 0.000 0.210 192 L C 2.544 179.233 176.870 -0.302 0.000 1.076 192 L CA 1.166 55.966 54.840 -0.067 0.000 0.749 192 L CB -0.375 41.718 42.059 0.057 0.000 0.893 192 L HN 0.165 nan 8.230 nan 0.000 0.432 193 M N -0.550 118.737 119.600 -0.522 0.000 2.156 193 M HA -0.146 4.336 4.480 0.003 0.000 0.264 193 M C 2.639 178.695 176.300 -0.407 0.000 1.067 193 M CA 1.940 56.891 55.300 -0.581 0.000 1.131 193 M CB -0.304 32.030 32.600 -0.443 0.000 1.368 193 M HN 0.378 nan 8.290 nan 0.000 0.416 194 S N 0.635 116.042 115.700 -0.489 0.000 2.368 194 S HA -0.109 4.363 4.470 0.003 0.000 0.225 194 S C 1.642 176.030 174.600 -0.353 0.000 1.030 194 S CA 0.914 58.842 58.200 -0.454 0.000 0.999 194 S CB -0.642 62.107 63.200 -0.752 0.000 0.844 194 S HN 0.285 nan 8.310 nan 0.000 0.459 195 L N 1.419 122.463 121.223 -0.298 0.000 2.622 195 L HA 0.235 4.577 4.340 0.003 0.000 0.233 195 L C 0.769 177.401 176.870 -0.398 0.000 1.156 195 L CA 0.858 55.546 54.840 -0.253 0.000 0.866 195 L CB -1.566 40.474 42.059 -0.032 0.000 0.980 195 L HN 0.387 nan 8.230 nan 0.000 0.448 196 K N -2.032 118.152 120.400 -0.361 0.000 3.125 196 K HA -0.278 4.044 4.320 0.003 0.000 0.268 196 K C 0.662 177.044 176.600 -0.364 0.000 1.078 196 K CA 0.491 56.576 56.287 -0.337 0.000 0.775 196 K CB -2.009 30.294 32.500 -0.329 0.000 1.253 196 K HN 0.239 nan 8.250 nan 0.000 0.486 197 Y N -0.259 119.892 120.300 -0.248 0.000 2.314 197 Y HA 0.022 4.574 4.550 0.003 0.000 0.294 197 Y C 1.104 177.050 175.900 0.076 0.000 1.119 197 Y CA 1.253 59.260 58.100 -0.155 0.000 1.179 197 Y CB 0.361 38.804 38.460 -0.028 0.000 1.025 197 Y HN 0.361 nan 8.280 nan 0.000 0.541 198 F N -3.644 116.373 119.950 0.111 0.000 2.741 198 F HA 0.665 5.194 4.527 0.003 0.000 0.313 198 F C -0.852 174.964 175.800 0.028 0.000 1.153 198 F CA -1.221 56.817 58.000 0.063 0.000 0.931 198 F CB 1.524 40.558 39.000 0.057 0.000 1.335 198 F HN -0.427 nan 8.300 nan 0.000 0.460 199 T N -0.747 113.952 114.554 0.242 0.000 2.841 199 T HA 0.429 4.781 4.350 0.003 0.000 0.296 199 T C -1.798 173.006 174.700 0.173 0.000 1.166 199 T CA -0.454 61.732 62.100 0.144 0.000 1.007 199 T CB 1.362 70.255 68.868 0.042 0.000 1.253 199 T HN 0.791 nan 8.240 nan 0.000 0.511 200 H N 0.204 119.366 119.070 0.153 0.000 2.525 200 H HA 0.661 5.219 4.556 0.003 0.000 0.340 200 H C 0.431 175.787 175.328 0.046 0.000 1.168 200 H CA -0.493 55.624 56.048 0.116 0.000 1.247 200 H CB 1.661 31.485 29.762 0.104 0.000 1.568 200 H HN 0.838 nan 8.280 nan 0.000 0.536 201 A N 1.125 124.035 122.820 0.149 0.000 2.406 201 A HA 0.048 4.370 4.320 0.003 0.000 0.243 201 A C 1.391 178.985 177.584 0.017 0.000 1.082 201 A CA 0.086 52.165 52.037 0.070 0.000 0.786 201 A CB 0.178 19.216 19.000 0.063 0.000 1.029 201 A HN 0.831 nan 8.150 nan 0.000 0.495 202 S N 1.539 117.207 115.700 -0.053 0.000 2.365 202 S HA -0.130 4.342 4.470 0.003 0.000 0.225 202 S C -0.657 173.621 174.600 -0.536 0.000 1.039 202 S CA 2.191 60.214 58.200 -0.295 0.000 1.033 202 S CB -1.301 61.713 63.200 -0.310 0.000 0.887 202 S HN 0.719 nan 8.310 nan 0.000 0.447 203 P HA -0.109 nan 4.420 nan 0.000 0.216 203 P C 1.556 178.892 177.300 0.060 0.000 1.157 203 P CA 1.501 64.645 63.100 0.074 0.000 0.880 203 P CB -0.433 31.348 31.700 0.135 0.000 0.791 204 T N 0.139 114.712 114.554 0.031 0.000 2.635 204 T HA -0.167 4.185 4.350 0.003 0.000 0.267 204 T C 1.798 176.520 174.700 0.037 0.000 1.040 204 T CA 1.341 63.459 62.100 0.030 0.000 1.156 204 T CB -1.121 67.768 68.868 0.035 0.000 0.863 204 T HN 0.068 nan 8.240 nan 0.000 0.430 205 L N -0.411 120.821 121.223 0.016 0.000 2.042 205 L HA -0.078 4.264 4.340 0.003 0.000 0.210 205 L C 2.428 179.399 176.870 0.168 0.000 1.076 205 L CA 1.570 56.452 54.840 0.070 0.000 0.749 205 L CB -0.731 41.374 42.059 0.077 0.000 0.893 205 L HN 0.292 nan 8.230 nan 0.000 0.432 206 F N 0.214 120.232 119.950 0.114 0.000 2.113 206 F HA -0.174 4.355 4.527 0.003 0.000 0.297 206 F C 2.152 177.962 175.800 0.017 0.000 1.103 206 F CA 0.807 58.820 58.000 0.021 0.000 1.248 206 F CB -0.053 38.925 39.000 -0.036 0.000 0.999 206 F HN 0.239 nan 8.300 nan 0.000 0.475 207 N N -0.195 118.649 118.700 0.239 0.000 2.210 207 N HA 0.164 4.906 4.740 0.003 0.000 0.203 207 N C 0.300 175.861 175.510 0.086 0.000 1.175 207 N CA 0.252 53.382 53.050 0.134 0.000 0.894 207 N CB 0.035 38.593 38.487 0.119 0.000 1.041 207 N HN -0.043 nan 8.380 nan 0.000 0.506 208 A N 0.682 123.548 122.820 0.077 0.000 2.567 208 A HA 0.419 4.741 4.320 0.003 0.000 0.240 208 A C 1.473 179.097 177.584 0.066 0.000 1.053 208 A CA 0.953 53.017 52.037 0.046 0.000 0.755 208 A CB -0.504 18.501 19.000 0.009 0.000 0.978 208 A HN 0.481 nan 8.150 nan 0.000 0.507 209 G N 1.718 110.554 108.800 0.061 0.000 2.168 209 G HA2 -0.192 3.770 3.960 0.003 0.000 0.263 209 G HA3 -0.192 3.770 3.960 0.003 0.000 0.263 209 G C 0.583 175.531 174.900 0.079 0.000 0.977 209 G CA 1.458 46.606 45.100 0.079 0.000 0.659 209 G HN 2.220 nan 8.290 nan 0.000 0.533 210 T N -2.815 111.776 114.554 0.061 0.000 2.944 210 T HA 0.702 5.054 4.350 0.003 0.000 0.284 210 T C -0.927 173.785 174.700 0.020 0.000 1.010 210 T CA -1.064 61.061 62.100 0.043 0.000 1.025 210 T CB 2.601 71.484 68.868 0.024 0.000 1.079 210 T HN -0.106 nan 8.240 nan 0.000 0.516 211 P HA 0.009 nan 4.420 nan 0.000 0.220 211 P C 0.412 177.647 177.300 -0.108 0.000 1.148 211 P CA 1.067 64.151 63.100 -0.026 0.000 0.803 211 P CB 0.141 31.820 31.700 -0.036 0.000 0.782 212 K N 0.538 120.839 120.400 -0.164 0.000 2.526 212 K HA 0.195 4.517 4.320 0.003 0.000 0.214 212 K C -2.418 174.081 176.600 -0.167 0.000 1.088 212 K CA -2.076 53.996 56.287 -0.358 0.000 1.058 212 K CB 0.549 32.765 32.500 -0.473 0.000 1.653 212 K HN 0.002 nan 8.250 nan 0.000 0.521 213 P HA 0.006 nan 4.420 nan 0.000 0.264 213 P C -0.720 176.644 177.300 0.106 0.000 1.537 213 P CA -0.086 63.041 63.100 0.045 0.000 1.189 213 P CB 0.445 32.178 31.700 0.055 0.000 1.687 214 Q N 3.555 123.426 119.800 0.119 0.000 2.509 214 Q HA 0.305 4.647 4.340 0.003 0.000 0.236 214 Q C 0.323 176.396 176.000 0.123 0.000 1.073 214 Q CA -0.260 55.640 55.803 0.163 0.000 0.867 214 Q CB 0.791 29.677 28.738 0.246 0.000 1.181 214 Q HN 0.450 nan 8.270 nan 0.000 0.526 215 M N 0.202 119.836 119.600 0.057 0.000 2.419 215 M HA 0.206 4.688 4.480 0.003 0.000 0.252 215 M C 0.227 176.550 176.300 0.038 0.000 1.143 215 M CA -0.036 55.293 55.300 0.048 0.000 0.985 215 M CB 0.766 33.371 32.600 0.008 0.000 1.489 215 M HN 0.096 nan 8.290 nan 0.000 0.484 216 S N -0.170 115.555 115.700 0.041 0.000 2.554 216 S HA 0.306 4.778 4.470 0.003 0.000 0.278 216 S C 0.918 175.536 174.600 0.030 0.000 1.242 216 S CA -0.621 57.559 58.200 -0.033 0.000 1.051 216 S CB 1.730 64.825 63.200 -0.175 0.000 0.986 216 S HN 0.202 nan 8.310 nan 0.000 0.502 217 S N 0.617 116.291 115.700 -0.043 0.000 2.497 217 S HA 0.166 4.638 4.470 0.003 0.000 0.218 217 S C 0.235 174.841 174.600 0.010 0.000 1.023 217 S CA -0.077 58.145 58.200 0.038 0.000 0.913 217 S CB 0.174 63.396 63.200 0.037 0.000 0.800 217 S HN 0.731 nan 8.310 nan 0.000 0.505 218 C N 1.719 120.877 119.300 -0.236 0.000 2.498 218 C HA 0.741 5.203 4.460 0.003 0.000 0.316 218 C C -1.060 173.594 174.990 -0.561 0.000 1.209 218 C CA -1.052 57.847 59.018 -0.198 0.000 1.518 218 C CB 0.260 27.917 27.740 -0.139 0.000 2.147 218 C HN 0.385 nan 8.230 nan 0.000 0.483 219 F N 3.055 123.026 119.950 0.034 0.000 2.562 219 F HA 0.581 5.110 4.527 0.003 0.000 0.319 219 F C -0.168 175.615 175.800 -0.028 0.000 1.154 219 F CA -0.724 57.282 58.000 0.010 0.000 0.931 219 F CB 1.002 40.009 39.000 0.013 0.000 1.198 219 F HN 0.254 nan 8.300 nan 0.000 0.444 220 L N 4.518 125.780 121.223 0.065 0.000 2.265 220 L HA 0.712 5.054 4.340 0.003 0.000 0.289 220 L C -0.633 176.205 176.870 -0.053 0.000 1.033 220 L CA -0.946 53.877 54.840 -0.028 0.000 0.814 220 L CB 1.142 43.136 42.059 -0.108 0.000 1.203 220 L HN 0.276 nan 8.230 nan 0.000 0.423 221 V N 2.159 121.998 119.914 -0.124 0.000 2.547 221 V HA 0.621 4.743 4.120 0.003 0.000 0.299 221 V C 0.516 176.349 176.094 -0.436 0.000 1.040 221 V CA -0.548 61.634 62.300 -0.196 0.000 0.913 221 V CB 1.852 33.562 31.823 -0.187 0.000 0.992 221 V HN 0.900 nan 8.190 nan 0.000 0.449 222 A N 4.866 127.438 122.820 -0.412 0.000 2.289 222 A HA 0.668 4.990 4.320 0.003 0.000 0.298 222 A C -0.085 177.257 177.584 -0.403 0.000 1.208 222 A CA -0.583 51.075 52.037 -0.631 0.000 0.845 222 A CB 0.428 19.310 19.000 -0.197 0.000 1.125 222 A HN 0.912 nan 8.150 nan 0.000 0.517 223 M N 3.224 122.555 119.600 -0.448 0.000 2.474 223 M HA 0.064 4.546 4.480 0.003 0.000 0.352 223 M C 0.954 177.209 176.300 -0.075 0.000 1.690 223 M CA 0.730 55.907 55.300 -0.205 0.000 1.112 223 M CB -0.301 32.193 32.600 -0.176 0.000 2.062 223 M HN 0.758 nan 8.290 nan 0.000 0.461 224 K N 2.544 122.923 120.400 -0.035 0.000 2.063 224 K HA -0.110 4.212 4.320 0.003 0.000 0.208 224 K C 0.242 176.864 176.600 0.037 0.000 1.048 224 K CA 1.603 57.893 56.287 0.005 0.000 0.928 224 K CB 0.062 32.571 32.500 0.016 0.000 0.713 224 K HN 0.801 nan 8.250 nan 0.000 0.442 225 E N -0.411 119.818 120.200 0.048 0.000 2.389 225 E HA -0.017 4.335 4.350 0.003 0.000 0.281 225 E C -1.905 174.740 176.600 0.075 0.000 1.072 225 E CA -0.361 56.079 56.400 0.066 0.000 0.845 225 E CB 1.399 31.137 29.700 0.063 0.000 1.239 225 E HN -0.065 nan 8.360 nan 0.000 0.434 226 D N 2.033 122.484 120.400 0.086 0.000 2.767 226 D HA 0.163 4.805 4.640 0.003 0.000 0.231 226 D C -1.055 175.297 176.300 0.086 0.000 1.105 226 D CA 0.388 54.444 54.000 0.093 0.000 1.024 226 D CB -0.086 40.779 40.800 0.107 0.000 1.123 226 D HN 0.384 nan 8.370 nan 0.000 0.470 227 S N -0.012 115.740 115.700 0.087 0.000 2.618 227 S HA 0.354 4.827 4.470 0.003 0.000 0.277 227 S C 0.995 175.662 174.600 0.112 0.000 1.138 227 S CA -0.903 57.347 58.200 0.084 0.000 0.844 227 S CB 1.037 64.279 63.200 0.070 0.000 1.127 227 S HN -0.023 nan 8.310 nan 0.000 0.474 228 I N 1.076 121.713 120.570 0.112 0.000 2.493 228 I HA -0.074 4.098 4.170 0.003 0.000 0.254 228 I C 2.486 178.728 176.117 0.208 0.000 1.160 228 I CA 1.560 62.965 61.300 0.175 0.000 1.445 228 I CB -1.060 37.000 38.000 0.100 0.000 1.086 228 I HN 0.968 nan 8.210 nan 0.000 0.433 229 E N 0.916 121.187 120.200 0.119 0.000 2.046 229 E HA -0.145 4.207 4.350 0.003 0.000 0.190 229 E C 2.325 178.997 176.600 0.120 0.000 0.982 229 E CA 1.225 57.687 56.400 0.103 0.000 0.800 229 E CB -0.190 29.545 29.700 0.058 0.000 0.756 229 E HN 0.416 nan 8.360 nan 0.000 0.449 230 G N 1.246 110.108 108.800 0.102 0.000 2.418 230 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 230 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 230 G C 1.594 176.551 174.900 0.096 0.000 1.158 230 G CA 0.894 46.045 45.100 0.085 0.000 0.771 230 G HN 0.243 nan 8.290 nan 0.000 0.545 231 I N -0.743 119.900 120.570 0.121 0.000 2.163 231 I HA -0.204 3.968 4.170 0.003 0.000 0.243 231 I C 2.455 178.547 176.117 -0.041 0.000 1.085 231 I CA 1.163 62.516 61.300 0.089 0.000 1.347 231 I CB -0.202 37.856 38.000 0.096 0.000 1.044 231 I HN 0.139 nan 8.210 nan 0.000 0.408 232 Y N 0.480 120.787 120.300 0.011 0.000 2.337 232 Y HA -0.185 4.367 4.550 0.003 0.000 0.293 232 Y C 2.306 178.188 175.900 -0.029 0.000 1.123 232 Y CA 1.003 59.079 58.100 -0.040 0.000 1.201 232 Y CB -0.367 38.069 38.460 -0.041 0.000 1.011 232 Y HN 0.166 nan 8.280 nan 0.000 0.545 233 D N -0.698 119.771 120.400 0.114 0.000 2.123 233 D HA -0.149 4.493 4.640 0.003 0.000 0.196 233 D C 2.013 178.328 176.300 0.024 0.000 0.992 233 D CA 1.948 55.983 54.000 0.058 0.000 0.833 233 D CB -0.383 40.449 40.800 0.052 0.000 0.954 233 D HN 0.291 nan 8.370 nan 0.000 0.455 234 T N 1.137 115.712 114.554 0.034 0.000 2.821 234 T HA -0.115 4.238 4.350 0.003 0.000 0.267 234 T C 1.968 176.695 174.700 0.046 0.000 1.046 234 T CA 0.350 62.480 62.100 0.049 0.000 1.139 234 T CB -0.248 68.689 68.868 0.116 0.000 0.871 234 T HN 0.024 nan 8.240 nan 0.000 0.454 235 L N 1.635 122.808 121.223 -0.082 0.000 1.994 235 L HA 0.004 4.346 4.340 0.003 0.000 0.208 235 L C 2.445 179.227 176.870 -0.147 0.000 1.071 235 L CA 1.861 56.495 54.840 -0.343 0.000 0.745 235 L CB -0.575 41.081 42.059 -0.672 0.000 0.892 235 L HN 0.076 nan 8.230 nan 0.000 0.431 236 K N -0.490 119.869 120.400 -0.069 0.000 2.059 236 K HA -0.313 4.009 4.320 0.003 0.000 0.212 236 K C 2.154 178.740 176.600 -0.022 0.000 1.050 236 K CA 2.266 58.545 56.287 -0.014 0.000 0.927 236 K CB -0.295 32.215 32.500 0.017 0.000 0.714 236 K HN 0.559 nan 8.250 nan 0.000 0.447 237 E N -0.038 120.142 120.200 -0.033 0.000 2.051 237 E HA -0.204 4.148 4.350 0.003 0.000 0.192 237 E C 2.050 178.594 176.600 -0.093 0.000 0.991 237 E CA 1.638 58.005 56.400 -0.056 0.000 0.799 237 E CB -0.078 29.588 29.700 -0.056 0.000 0.748 237 E HN 0.478 nan 8.360 nan 0.000 0.449 238 C N 0.519 119.754 119.300 -0.109 0.000 2.413 238 C HA -0.084 4.378 4.460 0.003 0.000 0.277 238 C C 2.831 177.782 174.990 -0.065 0.000 1.265 238 C CA 0.833 59.731 59.018 -0.199 0.000 1.752 238 C CB -1.123 26.389 27.740 -0.381 0.000 1.998 238 C HN 0.592 nan 8.230 nan 0.000 0.489 239 A N 0.460 123.284 122.820 0.005 0.000 1.877 239 A HA -0.088 4.234 4.320 0.003 0.000 0.216 239 A C 2.117 179.716 177.584 0.025 0.000 1.186 239 A CA 1.406 53.484 52.037 0.069 0.000 0.620 239 A CB -0.632 18.418 19.000 0.084 0.000 0.822 239 A HN 0.595 nan 8.150 nan 0.000 0.443 240 L N -0.643 120.574 121.223 -0.010 0.000 2.083 240 L HA -0.182 4.160 4.340 0.003 0.000 0.209 240 L C 2.466 179.293 176.870 -0.072 0.000 1.083 240 L CA 1.150 55.976 54.840 -0.023 0.000 0.752 240 L CB -0.503 41.541 42.059 -0.025 0.000 0.899 240 L HN 0.390 nan 8.230 nan 0.000 0.433 241 I N -0.858 119.625 120.570 -0.145 0.000 2.202 241 I HA -0.244 3.929 4.170 0.003 0.000 0.242 241 I C 2.499 178.525 176.117 -0.152 0.000 1.091 241 I CA 1.104 62.231 61.300 -0.289 0.000 1.368 241 I CB -0.174 37.551 38.000 -0.459 0.000 1.058 241 I HN 0.136 nan 8.210 nan 0.000 0.410 242 S N 0.374 116.058 115.700 -0.026 0.000 2.442 242 S HA -0.151 4.321 4.470 0.003 0.000 0.236 242 S C 1.902 176.524 174.600 0.036 0.000 1.007 242 S CA 0.847 59.090 58.200 0.073 0.000 0.965 242 S CB -0.220 63.098 63.200 0.197 0.000 0.773 242 S HN 0.318 nan 8.310 nan 0.000 0.504 243 K N 1.159 121.565 120.400 0.009 0.000 2.160 243 K HA -0.105 4.217 4.320 0.003 0.000 0.206 243 K C 1.247 177.852 176.600 0.008 0.000 1.047 243 K CA 1.340 57.627 56.287 0.001 0.000 0.930 243 K CB -0.247 32.259 32.500 0.010 0.000 0.720 243 K HN 0.619 nan 8.250 nan 0.000 0.450 244 T N -3.406 111.164 114.554 0.025 0.000 2.927 244 T HA 0.610 4.962 4.350 0.003 0.000 0.286 244 T C -0.174 174.579 174.700 0.088 0.000 1.040 244 T CA -0.716 61.417 62.100 0.055 0.000 1.010 244 T CB 1.799 70.730 68.868 0.104 0.000 1.177 244 T HN 0.111 nan 8.240 nan 0.000 0.546 245 A N -0.125 122.776 122.820 0.136 0.000 2.583 245 A HA 0.528 4.850 4.320 0.003 0.000 0.231 245 A C 1.092 178.837 177.584 0.268 0.000 1.065 245 A CA 0.475 52.638 52.037 0.211 0.000 0.760 245 A CB -1.338 17.838 19.000 0.294 0.000 1.001 245 A HN 2.487 nan 8.150 nan 0.000 0.509 246 G N -0.303 108.670 108.800 0.289 0.000 3.055 246 G HA2 0.487 4.449 3.960 0.003 0.000 0.685 246 G HA3 0.487 4.449 3.960 0.003 0.000 0.685 246 G C -0.028 175.087 174.900 0.359 0.000 1.212 246 G CA -0.083 45.246 45.100 0.381 0.000 0.822 246 G HN 1.925 nan 8.290 nan 0.000 0.610 247 G N -0.103 108.890 108.800 0.322 0.000 2.425 247 G HA2 0.711 4.673 3.960 0.003 0.000 0.302 247 G HA3 0.711 4.673 3.960 0.003 0.000 0.302 247 G C 0.089 175.185 174.900 0.327 0.000 1.159 247 G CA -0.850 44.432 45.100 0.303 0.000 0.865 247 G HN 0.892 nan 8.290 nan 0.000 0.515 248 I N 0.465 121.225 120.570 0.317 0.000 2.493 248 I HA 0.504 4.677 4.170 0.003 0.000 0.298 248 I C 0.553 176.802 176.117 0.220 0.000 0.998 248 I CA -0.797 60.637 61.300 0.223 0.000 1.137 248 I CB 2.358 40.385 38.000 0.045 0.000 1.310 248 I HN 0.559 nan 8.210 nan 0.000 0.445 249 G N 5.877 114.763 108.800 0.143 0.000 2.478 249 G HA2 0.624 4.586 3.960 0.003 0.000 0.317 249 G HA3 0.624 4.586 3.960 0.003 0.000 0.317 249 G C -1.636 173.279 174.900 0.025 0.000 1.259 249 G CA -0.334 44.871 45.100 0.176 0.000 0.933 249 G HN 0.388 nan 8.290 nan 0.000 0.478 250 L N 3.584 124.826 121.223 0.031 0.000 2.381 250 L HA 0.573 4.915 4.340 0.003 0.000 0.274 250 L C -0.246 176.516 176.870 -0.179 0.000 0.988 250 L CA -0.912 53.813 54.840 -0.191 0.000 0.824 250 L CB 1.410 43.278 42.059 -0.319 0.000 1.263 250 L HN 0.741 nan 8.230 nan 0.000 0.410 251 H N 4.805 123.710 119.070 -0.275 0.000 2.472 251 H HA 0.544 5.102 4.556 0.004 0.000 0.338 251 H C -0.147 174.889 175.328 -0.487 0.000 1.133 251 H CA -0.736 55.047 56.048 -0.441 0.000 1.216 251 H CB 1.869 31.316 29.762 -0.524 0.000 1.497 251 H HN 0.835 nan 8.280 nan 0.000 0.500 252 I N -0.368 119.894 120.570 -0.514 0.000 3.597 252 I HA 0.131 4.303 4.170 0.003 0.000 0.323 252 I C 0.119 176.047 176.117 -0.315 0.000 1.535 252 I CA -0.700 60.377 61.300 -0.372 0.000 1.028 252 I CB 0.036 37.812 38.000 -0.373 0.000 1.354 252 I HN 0.442 nan 8.210 nan 0.000 0.544 253 H N 2.547 121.596 119.070 -0.035 0.000 2.489 253 H HA -0.040 4.518 4.556 0.004 0.000 0.293 253 H C 1.271 176.755 175.328 0.259 0.000 1.066 253 H CA 1.578 57.657 56.048 0.052 0.000 1.305 253 H CB -0.270 29.571 29.762 0.131 0.000 1.386 253 H HN 0.675 nan 8.280 nan 0.000 0.551 254 N N 1.035 119.906 118.700 0.284 0.000 2.353 254 N HA -0.039 4.703 4.740 0.003 0.000 0.185 254 N C 0.473 176.117 175.510 0.223 0.000 1.098 254 N CA 0.032 53.245 53.050 0.271 0.000 0.872 254 N CB 0.285 38.898 38.487 0.209 0.000 0.970 254 N HN 0.099 nan 8.380 nan 0.000 0.467 255 I N 2.367 123.054 120.570 0.195 0.000 2.421 255 I HA 0.102 4.274 4.170 0.003 0.000 0.291 255 I C 0.972 177.272 176.117 0.306 0.000 1.089 255 I CA -0.503 60.910 61.300 0.189 0.000 1.354 255 I CB -0.368 37.691 38.000 0.097 0.000 1.413 255 I HN 0.025 nan 8.210 nan 0.000 0.513 256 R N 4.075 124.702 120.500 0.212 0.000 2.839 256 R HA -0.127 4.215 4.340 0.003 0.000 0.261 256 R C 0.535 176.947 176.300 0.187 0.000 0.824 256 R CA 0.416 56.618 56.100 0.170 0.000 1.091 256 R CB 0.331 30.707 30.300 0.127 0.000 0.908 256 R HN 0.862 nan 8.270 nan 0.000 0.408 257 S N 2.295 118.068 115.700 0.122 0.000 2.681 257 S HA 0.209 4.681 4.470 0.003 0.000 0.270 257 S C -0.108 174.561 174.600 0.115 0.000 1.209 257 S CA -0.962 57.319 58.200 0.135 0.000 0.988 257 S CB 1.411 64.594 63.200 -0.028 0.000 1.006 257 S HN 0.551 nan 8.310 nan 0.000 0.558 258 T N 1.451 116.080 114.554 0.124 0.000 2.867 258 T HA 0.375 4.727 4.350 0.003 0.000 0.290 258 T C 1.553 176.298 174.700 0.076 0.000 1.025 258 T CA 1.172 63.330 62.100 0.097 0.000 1.146 258 T CB -0.615 68.311 68.868 0.096 0.000 1.024 258 T HN 1.734 nan 8.240 nan 0.000 0.519 259 G N 3.021 111.861 108.800 0.067 0.000 2.184 259 G HA2 -0.308 3.654 3.960 0.003 0.000 0.264 259 G HA3 -0.308 3.654 3.960 0.003 0.000 0.264 259 G C 0.466 175.410 174.900 0.073 0.000 0.975 259 G CA 0.209 45.346 45.100 0.061 0.000 0.642 259 G HN 0.851 nan 8.290 nan 0.000 0.536 260 S N -0.254 115.494 115.700 0.080 0.000 2.563 260 S HA 0.364 4.836 4.470 0.003 0.000 0.284 260 S C 0.169 174.841 174.600 0.120 0.000 1.331 260 S CA -0.228 58.034 58.200 0.103 0.000 1.047 260 S CB 0.646 63.904 63.200 0.097 0.000 0.859 260 S HN 0.617 nan 8.310 nan 0.000 0.514 261 Y N 2.731 123.044 120.300 0.022 0.000 2.497 261 Y HA 0.386 4.938 4.550 0.003 0.000 0.334 261 Y C -0.210 175.705 175.900 0.025 0.000 1.199 261 Y CA 0.002 58.114 58.100 0.020 0.000 1.425 261 Y CB 0.255 38.721 38.460 0.011 0.000 1.291 261 Y HN 0.452 nan 8.280 nan 0.000 0.562 262 I N 6.288 126.435 120.570 -0.706 0.000 2.468 262 I HA 0.428 4.600 4.170 0.003 0.000 0.284 262 I C -0.143 175.502 176.117 -0.786 0.000 1.038 262 I CA -1.163 59.823 61.300 -0.524 0.000 1.083 262 I CB 1.295 39.151 38.000 -0.239 0.000 1.223 262 I HN 0.809 nan 8.210 nan 0.000 0.443 263 A N 4.157 126.684 122.820 -0.487 0.000 2.561 263 A HA 0.430 4.752 4.320 0.003 0.000 0.234 263 A C 1.394 178.901 177.584 -0.128 0.000 1.055 263 A CA 1.092 53.029 52.037 -0.168 0.000 0.756 263 A CB -0.221 18.818 19.000 0.064 0.000 0.986 263 A HN 1.417 nan 8.150 nan 0.000 0.505 264 G N 0.410 109.171 108.800 -0.065 0.000 2.217 264 G HA2 -0.051 3.911 3.960 0.003 0.000 0.246 264 G HA3 -0.051 3.911 3.960 0.003 0.000 0.246 264 G C 0.611 175.477 174.900 -0.057 0.000 0.990 264 G CA 1.061 46.135 45.100 -0.043 0.000 0.627 264 G HN 2.727 nan 8.290 nan 0.000 0.522 265 T N -3.350 111.143 114.554 -0.102 0.000 2.816 265 T HA 0.622 4.974 4.350 0.003 0.000 0.299 265 T C 0.393 175.036 174.700 -0.095 0.000 1.230 265 T CA 0.148 62.200 62.100 -0.080 0.000 1.007 265 T CB 1.440 70.264 68.868 -0.072 0.000 1.289 265 T HN -0.083 nan 8.240 nan 0.000 0.508 266 N N 0.042 118.713 118.700 -0.049 0.000 2.373 266 N HA 0.201 4.943 4.740 0.003 0.000 0.181 266 N C 1.142 176.632 175.510 -0.033 0.000 1.082 266 N CA 0.379 53.412 53.050 -0.028 0.000 0.885 266 N CB -0.142 38.345 38.487 0.000 0.000 0.977 266 N HN 0.911 nan 8.380 nan 0.000 0.462 267 G N -0.080 108.693 108.800 -0.045 0.000 2.559 267 G HA2 0.190 4.152 3.960 0.003 0.000 0.235 267 G HA3 0.190 4.152 3.960 0.003 0.000 0.235 267 G C -0.244 174.624 174.900 -0.054 0.000 1.266 267 G CA 0.226 45.304 45.100 -0.036 0.000 0.847 267 G HN 0.023 nan 8.290 nan 0.000 0.583 268 T N -0.663 113.878 114.554 -0.022 0.000 2.908 268 T HA 0.520 4.872 4.350 0.003 0.000 0.290 268 T C 0.525 175.229 174.700 0.007 0.000 1.034 268 T CA -0.297 61.797 62.100 -0.010 0.000 1.010 268 T CB 1.380 70.262 68.868 0.022 0.000 1.068 268 T HN 0.726 nan 8.240 nan 0.000 0.481 269 S N 1.847 117.559 115.700 0.021 0.000 2.576 269 S HA 0.141 4.613 4.470 0.003 0.000 0.272 269 S C 0.994 175.628 174.600 0.056 0.000 1.352 269 S CA -0.207 58.018 58.200 0.042 0.000 1.021 269 S CB 0.129 63.365 63.200 0.061 0.000 0.887 269 S HN 0.701 nan 8.310 nan 0.000 0.542 270 N N 1.410 120.149 118.700 0.065 0.000 2.205 270 N HA 0.238 4.980 4.740 0.003 0.000 0.201 270 N C 0.813 176.377 175.510 0.089 0.000 1.128 270 N CA 0.763 53.855 53.050 0.070 0.000 0.867 270 N CB 0.314 38.838 38.487 0.061 0.000 0.996 270 N HN 0.895 nan 8.380 nan 0.000 0.503 271 G N 0.893 109.758 108.800 0.109 0.000 2.698 271 G HA2 -0.250 3.712 3.960 0.003 0.000 0.225 271 G HA3 -0.250 3.712 3.960 0.003 0.000 0.225 271 G C 0.658 175.638 174.900 0.133 0.000 1.345 271 G CA -0.268 44.918 45.100 0.143 0.000 0.871 271 G HN 0.125 nan 8.290 nan 0.000 0.540 272 L N -0.363 120.946 121.223 0.143 0.000 2.093 272 L HA -0.011 4.331 4.340 0.003 0.000 0.208 272 L C 3.061 179.989 176.870 0.096 0.000 1.085 272 L CA 1.220 56.114 54.840 0.090 0.000 0.755 272 L CB -0.569 41.506 42.059 0.026 0.000 0.904 272 L HN 0.550 nan 8.230 nan 0.000 0.435 273 I N 0.200 120.831 120.570 0.101 0.000 2.099 273 I HA -0.178 3.994 4.170 0.003 0.000 0.239 273 I C -0.289 175.869 176.117 0.070 0.000 1.066 273 I CA 1.882 63.229 61.300 0.078 0.000 1.324 273 I CB -1.572 36.468 38.000 0.067 0.000 1.037 273 I HN 0.085 nan 8.210 nan 0.000 0.401 274 P HA -0.226 nan 4.420 nan 0.000 0.216 274 P C 2.143 179.493 177.300 0.083 0.000 1.153 274 P CA 1.677 64.816 63.100 0.066 0.000 0.858 274 P CB -0.196 31.543 31.700 0.066 0.000 0.789 275 M N -1.123 118.540 119.600 0.105 0.000 2.132 275 M HA -0.133 4.349 4.480 0.003 0.000 0.263 275 M C 1.754 178.194 176.300 0.233 0.000 1.065 275 M CA 1.887 57.275 55.300 0.148 0.000 1.122 275 M CB -0.522 32.167 32.600 0.149 0.000 1.365 275 M HN -0.181 nan 8.290 nan 0.000 0.411 276 I N 0.096 120.767 120.570 0.170 0.000 2.151 276 I HA -0.341 3.832 4.170 0.003 0.000 0.243 276 I C 2.360 178.575 176.117 0.163 0.000 1.080 276 I CA 1.622 63.020 61.300 0.164 0.000 1.339 276 I CB -1.410 36.635 38.000 0.075 0.000 1.039 276 I HN 0.421 nan 8.210 nan 0.000 0.409 277 R N 0.328 120.884 120.500 0.093 0.000 2.159 277 R HA -0.135 4.207 4.340 0.003 0.000 0.237 277 R C 2.323 178.655 176.300 0.052 0.000 1.131 277 R CA 1.109 57.240 56.100 0.052 0.000 0.982 277 R CB -0.184 30.134 30.300 0.029 0.000 0.868 277 R HN 0.272 nan 8.270 nan 0.000 0.453 278 V N -0.088 119.863 119.914 0.063 0.000 2.379 278 V HA -0.192 3.930 4.120 0.003 0.000 0.245 278 V C 1.800 177.845 176.094 -0.081 0.000 1.044 278 V CA 1.566 63.840 62.300 -0.042 0.000 1.036 278 V CB -0.461 31.274 31.823 -0.147 0.000 0.664 278 V HN 0.159 nan 8.190 nan 0.000 0.453 279 F N 0.903 120.868 119.950 0.026 0.000 2.134 279 F HA -0.165 4.364 4.527 0.004 0.000 0.299 279 F C 2.351 178.220 175.800 0.115 0.000 1.097 279 F CA 2.158 60.246 58.000 0.147 0.000 1.264 279 F CB -0.620 38.505 39.000 0.209 0.000 1.001 279 F HN 0.201 nan 8.300 nan 0.000 0.479 280 N N 0.347 119.153 118.700 0.177 0.000 2.069 280 N HA -0.271 4.471 4.740 0.003 0.000 0.191 280 N C 1.928 177.424 175.510 -0.024 0.000 1.031 280 N CA 1.537 54.590 53.050 0.005 0.000 0.852 280 N CB -0.354 38.124 38.487 -0.015 0.000 1.018 280 N HN 0.117 nan 8.380 nan 0.000 0.423 281 N N -0.673 118.029 118.700 0.003 0.000 2.166 281 N HA -0.123 4.619 4.740 0.003 0.000 0.186 281 N C 1.073 176.604 175.510 0.035 0.000 1.019 281 N CA 1.483 54.534 53.050 0.001 0.000 0.856 281 N CB -0.233 38.245 38.487 -0.014 0.000 0.993 281 N HN 0.287 nan 8.380 nan 0.000 0.426 282 T N 0.468 115.048 114.554 0.043 0.000 2.857 282 T HA 0.075 4.427 4.350 0.003 0.000 0.266 282 T C 1.870 176.661 174.700 0.151 0.000 1.048 282 T CA 1.013 63.187 62.100 0.124 0.000 1.139 282 T CB -0.268 68.645 68.868 0.074 0.000 0.874 282 T HN 0.412 nan 8.240 nan 0.000 0.455 283 A N 1.791 124.611 122.820 -0.001 0.000 1.972 283 A HA -0.105 4.217 4.320 0.003 0.000 0.219 283 A C 2.290 179.814 177.584 -0.100 0.000 1.169 283 A CA 1.228 53.114 52.037 -0.251 0.000 0.635 283 A CB -0.349 18.190 19.000 -0.768 0.000 0.810 283 A HN 0.444 nan 8.150 nan 0.000 0.446 284 R N -2.675 117.806 120.500 -0.032 0.000 2.246 284 R HA 0.040 4.382 4.340 0.003 0.000 0.199 284 R C 1.859 178.195 176.300 0.060 0.000 0.984 284 R CA 1.038 57.138 56.100 -0.000 0.000 1.015 284 R CB -0.218 30.083 30.300 0.002 0.000 0.930 284 R HN 0.712 nan 8.270 nan 0.000 0.475 285 Y N 0.784 121.072 120.300 -0.020 0.000 2.397 285 Y HA 0.131 4.683 4.550 0.003 0.000 0.292 285 Y C 0.310 176.212 175.900 0.004 0.000 1.115 285 Y CA 0.211 58.306 58.100 -0.007 0.000 1.208 285 Y CB 0.769 39.226 38.460 -0.005 0.000 1.046 285 Y HN -0.333 nan 8.280 nan 0.000 0.552 286 V N 3.613 123.451 119.914 -0.126 0.000 2.318 286 V HA 0.154 4.276 4.120 0.003 0.000 0.271 286 V C -0.633 175.401 176.094 -0.101 0.000 1.030 286 V CA -1.248 60.941 62.300 -0.185 0.000 0.844 286 V CB 0.352 32.167 31.823 -0.013 0.000 1.015 286 V HN 0.105 nan 8.190 nan 0.000 0.460 287 D N 3.580 123.894 120.400 -0.143 0.000 2.506 287 D HA 0.017 4.659 4.640 0.003 0.000 0.234 287 D C 0.265 176.540 176.300 -0.043 0.000 1.143 287 D CA 0.647 54.596 54.000 -0.085 0.000 0.871 287 D CB 0.802 41.540 40.800 -0.103 0.000 1.190 287 D HN 0.558 nan 8.370 nan 0.000 0.459 288 Q N 0.166 119.956 119.800 -0.016 0.000 2.296 288 Q HA 0.376 4.718 4.340 0.003 0.000 0.257 288 Q C 1.135 177.116 176.000 -0.032 0.000 0.942 288 Q CA -0.068 55.741 55.803 0.010 0.000 0.939 288 Q CB 1.214 29.987 28.738 0.057 0.000 1.198 288 Q HN 0.719 nan 8.270 nan 0.000 0.429 289 G N 2.790 111.568 108.800 -0.036 0.000 2.451 289 G HA2 -0.353 3.609 3.960 0.003 0.000 0.253 289 G HA3 -0.353 3.609 3.960 0.003 0.000 0.253 289 G C 0.539 175.364 174.900 -0.125 0.000 1.033 289 G CA 0.271 45.316 45.100 -0.093 0.000 0.633 289 G HN 1.502 nan 8.290 nan 0.000 0.537 290 G N -0.748 107.985 108.800 -0.111 0.000 2.978 290 G HA2 0.379 4.341 3.960 0.003 0.000 0.193 290 G HA3 0.379 4.341 3.960 0.003 0.000 0.193 290 G C -0.263 174.566 174.900 -0.118 0.000 1.038 290 G CA 0.827 45.860 45.100 -0.111 0.000 1.103 290 G HN 2.178 nan 8.290 nan 0.000 0.574 291 N N -1.722 116.919 118.700 -0.100 0.000 3.687 291 N HA 0.441 5.183 4.740 0.003 0.000 0.348 291 N C 0.972 176.447 175.510 -0.058 0.000 1.430 291 N CA -0.344 52.653 53.050 -0.089 0.000 0.697 291 N CB 0.231 38.646 38.487 -0.119 0.000 3.045 291 N HN 0.060 nan 8.380 nan 0.000 0.516 292 K N -0.328 120.046 120.400 -0.043 0.000 2.054 292 K HA 0.149 4.471 4.320 0.003 0.000 0.207 292 K C 0.130 176.726 176.600 -0.007 0.000 1.031 292 K CA 0.115 56.389 56.287 -0.021 0.000 0.952 292 K CB -0.175 32.319 32.500 -0.010 0.000 0.775 292 K HN 0.511 nan 8.250 nan 0.000 0.447 293 R N 2.986 123.492 120.500 0.009 0.000 2.537 293 R HA 0.020 4.363 4.340 0.003 0.000 0.281 293 R C -2.663 173.654 176.300 0.027 0.000 0.988 293 R CA -0.758 55.361 56.100 0.032 0.000 1.077 293 R CB -0.858 29.478 30.300 0.060 0.000 0.932 293 R HN -0.003 nan 8.270 nan 0.000 0.409 294 P HA 0.109 nan 4.420 nan 0.000 0.271 294 P C 0.876 178.185 177.300 0.014 0.000 1.244 294 P CA 0.072 63.176 63.100 0.007 0.000 0.793 294 P CB 0.268 31.966 31.700 -0.004 0.000 0.984 295 G N 0.910 109.688 108.800 -0.036 0.000 2.476 295 G HA2 -0.069 3.893 3.960 0.003 0.000 0.218 295 G HA3 -0.069 3.893 3.960 0.003 0.000 0.218 295 G C 0.301 175.185 174.900 -0.027 0.000 1.164 295 G CA 0.810 45.882 45.100 -0.046 0.000 0.768 295 G HN 0.935 nan 8.290 nan 0.000 0.560 296 A N -1.193 121.565 122.820 -0.103 0.000 1.417 296 A HA -0.043 4.279 4.320 0.003 0.000 0.175 296 A C -0.028 177.667 177.584 0.184 0.000 1.209 296 A CA 0.834 52.916 52.037 0.075 0.000 0.621 296 A CB -1.866 17.340 19.000 0.344 0.000 1.088 296 A HN 0.592 nan 8.150 nan 0.000 0.157 297 F N 0.759 120.857 119.950 0.245 0.000 2.470 297 F HA 0.703 5.232 4.527 0.003 0.000 0.329 297 F C 0.846 176.806 175.800 0.266 0.000 1.072 297 F CA -0.532 57.597 58.000 0.215 0.000 0.989 297 F CB 2.051 41.137 39.000 0.143 0.000 1.193 297 F HN 0.889 nan 8.300 nan 0.000 0.481 298 A N 2.820 125.907 122.820 0.445 0.000 2.312 298 A HA 0.786 5.108 4.320 0.003 0.000 0.326 298 A C -1.009 176.709 177.584 0.224 0.000 1.172 298 A CA -0.635 51.602 52.037 0.332 0.000 0.821 298 A CB 0.746 19.971 19.000 0.376 0.000 1.166 298 A HN 0.782 nan 8.150 nan 0.000 0.493 299 L N 1.986 123.248 121.223 0.064 0.000 2.313 299 L HA 0.409 4.751 4.340 0.003 0.000 0.283 299 L C -1.449 175.416 176.870 -0.009 0.000 1.013 299 L CA -0.454 54.434 54.840 0.080 0.000 0.816 299 L CB 1.408 43.562 42.059 0.158 0.000 1.236 299 L HN 0.720 nan 8.230 nan 0.000 0.419 300 Y N 4.180 124.437 120.300 -0.071 0.000 2.356 300 Y HA 0.497 5.049 4.550 0.003 0.000 0.334 300 Y C -0.170 175.492 175.900 -0.397 0.000 0.958 300 Y CA -0.261 57.753 58.100 -0.143 0.000 1.196 300 Y CB 1.504 39.831 38.460 -0.223 0.000 1.137 300 Y HN 0.372 nan 8.280 nan 0.000 0.485 301 L N 3.583 124.588 121.223 -0.363 0.000 2.362 301 L HA 0.473 4.816 4.340 0.003 0.000 0.271 301 L C -0.456 176.314 176.870 -0.167 0.000 1.002 301 L CA -0.879 53.646 54.840 -0.526 0.000 0.818 301 L CB 2.024 43.261 42.059 -1.370 0.000 1.298 301 L HN 0.591 nan 8.230 nan 0.000 0.420 302 E N 4.574 124.695 120.200 -0.131 0.000 2.313 302 E HA 0.134 4.486 4.350 0.003 0.000 0.276 302 E C -1.629 174.615 176.600 -0.593 0.000 1.031 302 E CA -1.634 54.525 56.400 -0.402 0.000 0.857 302 E CB 1.202 30.491 29.700 -0.686 0.000 1.040 302 E HN 0.379 nan 8.360 nan 0.000 0.408 303 P HA -0.167 nan 4.420 nan 0.000 0.228 303 P C 0.910 178.280 177.300 0.117 0.000 1.151 303 P CA 1.140 64.018 63.100 -0.370 0.000 0.770 303 P CB -0.082 31.066 31.700 -0.920 0.000 0.786 304 W N -0.856 120.761 121.300 0.528 0.000 2.800 304 W HA 0.057 4.718 4.660 0.003 0.000 0.249 304 W C 0.711 177.437 176.519 0.346 0.000 1.294 304 W CA -0.440 57.227 57.345 0.535 0.000 1.402 304 W CB -1.878 27.902 29.460 0.532 0.000 1.126 304 W HN -0.011 nan 8.180 nan 0.000 0.652 305 H N 1.963 121.030 119.070 -0.005 0.000 3.034 305 H HA 0.129 4.687 4.556 0.003 0.000 0.324 305 H C 1.398 176.859 175.328 0.222 0.000 1.015 305 H CA 1.155 57.285 56.048 0.137 0.000 1.429 305 H CB 1.717 31.340 29.762 -0.231 0.000 1.429 305 H HN 0.107 nan 8.280 nan 0.000 0.585 306 A N 4.457 127.297 122.820 0.034 0.000 2.076 306 A HA -0.163 4.159 4.320 0.003 0.000 0.220 306 A C 1.554 179.280 177.584 0.238 0.000 1.160 306 A CA 1.585 53.691 52.037 0.114 0.000 0.653 306 A CB 0.011 19.023 19.000 0.019 0.000 0.801 306 A HN 0.755 nan 8.150 nan 0.000 0.455 307 D N -0.784 119.858 120.400 0.402 0.000 2.319 307 D HA 0.072 4.714 4.640 0.003 0.000 0.230 307 D C 1.285 177.767 176.300 0.303 0.000 1.094 307 D CA -0.102 54.114 54.000 0.362 0.000 0.856 307 D CB 0.091 41.103 40.800 0.353 0.000 0.915 307 D HN 0.383 nan 8.370 nan 0.000 0.517 308 I N 0.170 120.891 120.570 0.252 0.000 2.194 308 I HA -0.284 3.889 4.170 0.003 0.000 0.246 308 I C 1.699 177.879 176.117 0.105 0.000 1.093 308 I CA 1.328 62.687 61.300 0.098 0.000 1.355 308 I CB -0.265 37.706 38.000 -0.048 0.000 1.046 308 I HN -0.117 nan 8.210 nan 0.000 0.413 309 F N 0.606 120.648 119.950 0.153 0.000 2.161 309 F HA -0.245 4.284 4.527 0.003 0.000 0.300 309 F C 2.343 178.192 175.800 0.081 0.000 1.089 309 F CA 1.841 59.910 58.000 0.114 0.000 1.282 309 F CB -0.544 38.521 39.000 0.109 0.000 1.010 309 F HN 0.143 nan 8.300 nan 0.000 0.485 310 D N -0.809 119.751 120.400 0.267 0.000 2.162 310 D HA -0.141 4.501 4.640 0.003 0.000 0.203 310 D C 2.031 178.380 176.300 0.082 0.000 0.967 310 D CA 0.699 54.787 54.000 0.146 0.000 0.840 310 D CB -0.656 40.224 40.800 0.132 0.000 0.972 310 D HN 0.200 nan 8.370 nan 0.000 0.482 311 F N 2.328 122.267 119.950 -0.018 0.000 2.091 311 F HA -0.211 4.318 4.527 0.003 0.000 0.299 311 F C 2.086 177.807 175.800 -0.132 0.000 1.103 311 F CA 1.440 59.386 58.000 -0.091 0.000 1.228 311 F CB -0.342 38.584 39.000 -0.122 0.000 0.984 311 F HN -0.042 nan 8.300 nan 0.000 0.477 312 I N -2.355 118.166 120.570 -0.082 0.000 2.830 312 I HA -0.069 4.103 4.170 0.003 0.000 0.263 312 I C 0.902 176.861 176.117 -0.262 0.000 1.230 312 I CA 1.342 62.510 61.300 -0.219 0.000 1.480 312 I CB -0.629 37.308 38.000 -0.106 0.000 1.095 312 I HN -0.025 nan 8.210 nan 0.000 0.455 313 D N 0.713 120.996 120.400 -0.195 0.000 2.369 313 D HA 0.149 4.791 4.640 0.003 0.000 0.211 313 D C 1.803 177.973 176.300 -0.218 0.000 1.077 313 D CA 0.121 54.021 54.000 -0.167 0.000 0.842 313 D CB 0.186 40.939 40.800 -0.080 0.000 0.947 313 D HN 0.213 nan 8.370 nan 0.000 0.509 314 I N 0.782 121.175 120.570 -0.294 0.000 2.462 314 I HA -0.262 3.910 4.170 0.003 0.000 0.259 314 I C 1.711 177.662 176.117 -0.276 0.000 1.156 314 I CA 1.462 62.582 61.300 -0.300 0.000 1.417 314 I CB 0.082 37.822 38.000 -0.432 0.000 1.088 314 I HN -0.046 nan 8.210 nan 0.000 0.442 315 R N -0.449 119.885 120.500 -0.277 0.000 2.472 315 R HA 0.160 4.502 4.340 0.003 0.000 0.279 315 R C 0.231 176.428 176.300 -0.171 0.000 0.953 315 R CA -0.205 55.748 56.100 -0.244 0.000 1.088 315 R CB 0.301 30.435 30.300 -0.277 0.000 1.197 315 R HN 0.228 nan 8.270 nan 0.000 0.536 316 K N 1.218 121.508 120.400 -0.182 0.000 2.382 316 K HA -0.000 4.322 4.320 0.003 0.000 0.275 316 K C 0.312 176.824 176.600 -0.146 0.000 1.009 316 K CA 0.111 56.288 56.287 -0.184 0.000 0.970 316 K CB 0.560 32.835 32.500 -0.375 0.000 0.934 316 K HN -0.131 nan 8.250 nan 0.000 0.479 317 N N 2.238 120.951 118.700 0.022 0.000 2.346 317 N HA -0.035 4.708 4.740 0.003 0.000 0.225 317 N C -0.437 175.156 175.510 0.139 0.000 1.144 317 N CA 0.080 53.167 53.050 0.063 0.000 0.837 317 N CB 0.123 38.652 38.487 0.069 0.000 1.069 317 N HN 0.587 nan 8.380 nan 0.000 0.487 318 H N -4.492 114.560 119.070 -0.029 0.000 4.239 318 H HA 0.512 5.069 4.556 0.003 0.000 0.418 318 H C 1.074 176.392 175.328 -0.017 0.000 1.397 318 H CA -0.147 55.889 56.048 -0.020 0.000 0.937 318 H CB -0.059 29.694 29.762 -0.014 0.000 1.191 318 H HN -0.014 nan 8.280 nan 0.000 0.800 319 G N 1.267 110.065 108.800 -0.003 0.000 2.889 319 G HA2 -0.293 3.669 3.960 0.003 0.000 0.308 319 G HA3 -0.293 3.669 3.960 0.003 0.000 0.308 319 G C 0.256 175.151 174.900 -0.009 0.000 1.248 319 G CA 1.049 46.124 45.100 -0.040 0.000 0.982 319 G HN 0.804 nan 8.290 nan 0.000 0.571 320 K N 0.401 120.778 120.400 -0.038 0.000 2.201 320 K HA 0.630 4.952 4.320 0.003 0.000 0.267 320 K C 1.346 177.930 176.600 -0.026 0.000 0.975 320 K CA 0.276 56.552 56.287 -0.019 0.000 1.293 320 K CB 0.386 32.877 32.500 -0.015 0.000 3.096 320 K HN 0.563 nan 8.250 nan 0.000 1.038 321 E N 0.630 120.815 120.200 -0.024 0.000 2.502 321 E HA -0.044 4.308 4.350 0.003 0.000 0.206 321 E C 1.140 177.722 176.600 -0.031 0.000 0.821 321 E CA 0.102 56.484 56.400 -0.030 0.000 1.354 321 E CB 0.321 30.009 29.700 -0.020 0.000 1.336 321 E HN 0.573 nan 8.360 nan 0.000 0.675 322 E N 1.173 121.361 120.200 -0.020 0.000 2.502 322 E HA 0.067 4.419 4.350 0.003 0.000 0.194 322 E C 1.416 178.009 176.600 -0.012 0.000 1.062 322 E CA 0.392 56.784 56.400 -0.013 0.000 0.867 322 E CB -0.013 29.685 29.700 -0.003 0.000 0.888 322 E HN 0.219 nan 8.360 nan 0.000 0.510 323 I N 0.675 121.232 120.570 -0.022 0.000 3.783 323 I HA 0.046 4.218 4.170 0.003 0.000 0.310 323 I C 0.861 176.950 176.117 -0.047 0.000 1.274 323 I CA -0.129 61.158 61.300 -0.021 0.000 1.294 323 I CB 0.293 38.283 38.000 -0.017 0.000 1.051 323 I HN -0.017 nan 8.210 nan 0.000 0.435 324 R N 1.263 121.723 120.500 -0.067 0.000 2.553 324 R HA 0.717 5.059 4.340 0.003 0.000 0.263 324 R C -0.317 175.926 176.300 -0.095 0.000 1.066 324 R CA -0.416 55.623 56.100 -0.101 0.000 1.135 324 R CB 0.860 31.091 30.300 -0.114 0.000 1.148 324 R HN -0.024 nan 8.270 nan 0.000 0.558 325 A N 1.565 124.303 122.820 -0.136 0.000 3.007 325 A HA 0.273 4.595 4.320 0.003 0.000 0.314 325 A C 0.335 177.803 177.584 -0.193 0.000 1.153 325 A CA -0.559 51.399 52.037 -0.133 0.000 0.780 325 A CB 0.539 19.469 19.000 -0.116 0.000 1.258 325 A HN 0.632 nan 8.150 nan 0.000 0.460 326 R N 0.507 120.903 120.500 -0.173 0.000 2.320 326 R HA 0.055 4.397 4.340 0.003 0.000 0.211 326 R C -0.431 175.721 176.300 -0.247 0.000 0.931 326 R CA 0.433 56.408 56.100 -0.209 0.000 1.071 326 R CB 0.326 30.539 30.300 -0.146 0.000 1.025 326 R HN 0.625 nan 8.270 nan 0.000 0.495 327 D N 0.186 120.443 120.400 -0.238 0.000 2.479 327 D HA 0.165 4.807 4.640 0.003 0.000 0.218 327 D C 0.126 176.254 176.300 -0.286 0.000 1.177 327 D CA 0.207 54.063 54.000 -0.239 0.000 0.830 327 D CB 0.855 41.555 40.800 -0.167 0.000 1.014 327 D HN 0.083 nan 8.370 nan 0.000 0.503 328 L N -0.332 120.675 121.223 -0.361 0.000 2.279 328 L HA 0.529 4.871 4.340 0.003 0.000 0.262 328 L C -0.932 175.635 176.870 -0.505 0.000 1.019 328 L CA -1.015 53.678 54.840 -0.245 0.000 0.823 328 L CB 1.776 43.764 42.059 -0.118 0.000 1.358 328 L HN -0.259 nan 8.230 nan 0.000 0.432 329 F N 1.684 121.546 119.950 -0.148 0.000 2.477 329 F HA 0.414 4.943 4.527 0.003 0.000 0.335 329 F C -2.182 173.324 175.800 -0.489 0.000 1.130 329 F CA -2.019 55.786 58.000 -0.324 0.000 0.948 329 F CB 1.698 40.573 39.000 -0.209 0.000 1.154 329 F HN 0.114 nan 8.300 nan 0.000 0.439 330 P HA 0.365 nan 4.420 nan 0.000 0.280 330 P C -1.257 175.697 177.300 -0.577 0.000 1.244 330 P CA -0.202 62.464 63.100 -0.722 0.000 0.784 330 P CB 1.685 32.704 31.700 -1.135 0.000 0.913 331 A N 4.490 127.114 122.820 -0.326 0.000 2.381 331 A HA 0.546 4.868 4.320 0.003 0.000 0.299 331 A C -0.435 177.044 177.584 -0.175 0.000 1.049 331 A CA -0.812 50.959 52.037 -0.443 0.000 0.715 331 A CB 0.731 19.126 19.000 -1.009 0.000 1.222 331 A HN 0.459 nan 8.150 nan 0.000 0.428 332 L N 2.513 123.705 121.223 -0.052 0.000 2.331 332 L HA 0.209 4.551 4.340 0.003 0.000 0.278 332 L C -0.024 176.938 176.870 0.155 0.000 1.106 332 L CA -0.075 54.763 54.840 -0.004 0.000 0.824 332 L CB 0.882 42.874 42.059 -0.112 0.000 1.142 332 L HN 0.814 nan 8.230 nan 0.000 0.443 333 W N 6.812 128.080 121.300 -0.053 0.000 2.175 333 W HA 0.432 5.095 4.660 0.004 0.000 0.350 333 W C -0.959 175.479 176.519 -0.135 0.000 0.877 333 W CA -0.798 56.546 57.345 -0.001 0.000 1.544 333 W CB 0.674 30.203 29.460 0.114 0.000 1.585 333 W HN 0.411 nan 8.180 nan 0.000 0.347 334 I N 8.181 128.580 120.570 -0.285 0.000 2.342 334 I HA 0.182 4.354 4.170 0.003 0.000 0.291 334 I C -1.595 174.372 176.117 -0.249 0.000 1.010 334 I CA -1.954 59.185 61.300 -0.267 0.000 1.308 334 I CB 1.404 39.278 38.000 -0.210 0.000 1.400 334 I HN 0.105 nan 8.210 nan 0.000 0.488 335 P HA 0.160 nan 4.420 nan 0.000 0.284 335 P C -0.391 176.899 177.300 -0.017 0.000 1.258 335 P CA -0.371 62.606 63.100 -0.205 0.000 0.824 335 P CB 1.339 32.785 31.700 -0.424 0.000 1.038 336 D N 1.213 121.662 120.400 0.082 0.000 2.133 336 D HA -0.153 4.489 4.640 0.003 0.000 0.195 336 D C 1.794 178.166 176.300 0.119 0.000 0.997 336 D CA 1.097 55.229 54.000 0.219 0.000 0.840 336 D CB -0.364 40.669 40.800 0.389 0.000 0.947 336 D HN 0.338 nan 8.370 nan 0.000 0.452 337 L N -0.006 121.348 121.223 0.220 0.000 2.263 337 L HA -0.210 4.132 4.340 0.003 0.000 0.216 337 L C 2.143 179.124 176.870 0.184 0.000 1.111 337 L CA 0.934 55.945 54.840 0.286 0.000 0.773 337 L CB -0.176 42.164 42.059 0.468 0.000 0.906 337 L HN -0.035 nan 8.230 nan 0.000 0.439 338 F N -0.017 119.794 119.950 -0.232 0.000 2.094 338 F HA -0.197 4.333 4.527 0.005 0.000 0.291 338 F C 2.446 177.880 175.800 -0.610 0.000 1.109 338 F CA 1.210 58.746 58.000 -0.773 0.000 1.221 338 F CB -0.228 38.181 39.000 -0.986 0.000 1.014 338 F HN -0.052 nan 8.300 nan 0.000 0.473 339 M N 0.809 119.952 119.600 -0.763 0.000 2.108 339 M HA -0.280 4.202 4.480 0.003 0.000 0.257 339 M C 2.049 177.932 176.300 -0.696 0.000 1.071 339 M CA 1.715 56.309 55.300 -1.177 0.000 1.093 339 M CB -1.443 29.820 32.600 -2.227 0.000 1.345 339 M HN 0.194 nan 8.290 nan 0.000 0.403 340 K N -0.722 119.462 120.400 -0.361 0.000 2.002 340 K HA -0.127 4.195 4.320 0.003 0.000 0.209 340 K C 2.144 178.689 176.600 -0.091 0.000 1.048 340 K CA 0.984 57.242 56.287 -0.050 0.000 0.930 340 K CB -0.125 32.440 32.500 0.109 0.000 0.714 340 K HN 0.203 nan 8.250 nan 0.000 0.438 341 R N 0.679 121.107 120.500 -0.119 0.000 2.096 341 R HA -0.090 4.252 4.340 0.003 0.000 0.235 341 R C 2.324 178.499 176.300 -0.209 0.000 1.127 341 R CA 0.891 56.956 56.100 -0.058 0.000 0.968 341 R CB -0.967 29.415 30.300 0.137 0.000 0.861 341 R HN 0.089 nan 8.270 nan 0.000 0.440 342 V N 1.234 120.852 119.914 -0.494 0.000 2.261 342 V HA -0.254 3.868 4.120 0.003 0.000 0.246 342 V C 2.484 178.365 176.094 -0.356 0.000 1.047 342 V CA 2.073 64.053 62.300 -0.533 0.000 1.015 342 V CB -0.482 30.768 31.823 -0.955 0.000 0.642 342 V HN 0.392 nan 8.190 nan 0.000 0.446 343 E N 0.312 120.349 120.200 -0.273 0.000 2.038 343 E HA -0.267 4.085 4.350 0.003 0.000 0.195 343 E C 1.974 178.473 176.600 -0.168 0.000 1.000 343 E CA 1.707 57.941 56.400 -0.277 0.000 0.803 343 E CB -0.131 29.517 29.700 -0.087 0.000 0.750 343 E HN 0.708 nan 8.360 nan 0.000 0.448 344 E N 0.590 120.737 120.200 -0.089 0.000 2.516 344 E HA -0.093 4.259 4.350 0.003 0.000 0.199 344 E C 0.111 176.688 176.600 -0.038 0.000 1.069 344 E CA 0.040 56.415 56.400 -0.041 0.000 0.876 344 E CB -0.157 29.545 29.700 0.003 0.000 0.843 344 E HN 0.225 nan 8.360 nan 0.000 0.530 345 N N 0.648 119.305 118.700 -0.071 0.000 2.705 345 N HA -0.151 4.591 4.740 0.003 0.000 0.255 345 N C -0.305 175.212 175.510 0.011 0.000 1.008 345 N CA 0.816 53.843 53.050 -0.038 0.000 0.742 345 N CB -1.075 37.394 38.487 -0.031 0.000 0.906 345 N HN 0.356 nan 8.380 nan 0.000 0.541 346 G N -1.130 107.687 108.800 0.029 0.000 2.940 346 G HA2 0.655 4.617 3.960 0.003 0.000 0.164 346 G HA3 0.655 4.617 3.960 0.003 0.000 0.164 346 G C -0.182 174.800 174.900 0.137 0.000 1.326 346 G CA 0.357 45.506 45.100 0.081 0.000 1.020 346 G HN 0.489 nan 8.290 nan 0.000 0.586 347 T N -2.961 111.710 114.554 0.196 0.000 2.945 347 T HA 0.572 4.924 4.350 0.003 0.000 0.286 347 T C -1.040 173.939 174.700 0.466 0.000 1.025 347 T CA -0.717 61.542 62.100 0.265 0.000 1.039 347 T CB 2.264 71.246 68.868 0.189 0.000 1.068 347 T HN 0.540 nan 8.240 nan 0.000 0.497 348 W N 0.959 122.399 121.300 0.234 0.000 2.844 348 W HA 0.489 5.150 4.660 0.002 0.000 0.340 348 W C -1.413 175.268 176.519 0.270 0.000 1.093 348 W CA -0.908 56.647 57.345 0.349 0.000 1.212 348 W CB 2.543 32.279 29.460 0.460 0.000 1.422 348 W HN 0.687 nan 8.180 nan 0.000 0.515 349 T N 5.783 120.135 114.554 -0.337 0.000 2.792 349 T HA 0.414 4.766 4.350 0.003 0.000 0.280 349 T C -0.213 174.077 174.700 -0.684 0.000 0.990 349 T CA -0.530 61.260 62.100 -0.516 0.000 0.960 349 T CB 0.999 69.442 68.868 -0.708 0.000 0.939 349 T HN 0.184 nan 8.240 nan 0.000 0.439 350 L N 4.334 125.305 121.223 -0.421 0.000 2.265 350 L HA 0.535 4.877 4.340 0.003 0.000 0.288 350 L C -0.710 175.907 176.870 -0.423 0.000 1.058 350 L CA -0.558 54.173 54.840 -0.181 0.000 0.809 350 L CB 0.136 42.244 42.059 0.082 0.000 1.179 350 L HN 0.544 nan 8.230 nan 0.000 0.429 351 F N 0.594 120.593 119.950 0.081 0.000 2.492 351 F HA 0.354 4.883 4.527 0.003 0.000 0.327 351 F C 0.773 176.576 175.800 0.005 0.000 1.079 351 F CA -0.651 57.323 58.000 -0.043 0.000 0.967 351 F CB 1.902 40.765 39.000 -0.227 0.000 1.169 351 F HN 0.356 nan 8.300 nan 0.000 0.472 352 S N 3.379 119.146 115.700 0.113 0.000 2.548 352 S HA 0.204 4.676 4.470 0.003 0.000 0.277 352 S C -1.362 173.287 174.600 0.081 0.000 1.315 352 S CA -1.439 56.776 58.200 0.024 0.000 1.050 352 S CB 0.847 64.059 63.200 0.020 0.000 0.918 352 S HN 0.403 nan 8.310 nan 0.000 0.497 353 P HA -0.132 nan 4.420 nan 0.000 0.218 353 P C 1.365 178.686 177.300 0.035 0.000 1.146 353 P CA 1.573 64.775 63.100 0.169 0.000 0.813 353 P CB -0.567 31.332 31.700 0.333 0.000 0.778 354 T N -3.894 110.683 114.554 0.038 0.000 2.985 354 T HA 0.029 4.381 4.350 0.003 0.000 0.266 354 T C 1.853 176.510 174.700 -0.072 0.000 1.076 354 T CA 0.938 63.042 62.100 0.007 0.000 1.135 354 T CB -0.954 67.946 68.868 0.054 0.000 0.890 354 T HN 0.015 nan 8.240 nan 0.000 0.480 355 S N 1.391 117.031 115.700 -0.100 0.000 2.527 355 S HA 0.526 4.998 4.470 0.003 0.000 0.222 355 S C 1.132 175.469 174.600 -0.439 0.000 0.985 355 S CA 0.238 58.330 58.200 -0.179 0.000 0.921 355 S CB 0.074 63.221 63.200 -0.088 0.000 0.772 355 S HN 0.784 nan 8.310 nan 0.000 0.529 356 A N 2.345 124.846 122.820 -0.532 0.000 3.409 356 A HA 0.481 4.803 4.320 0.003 0.000 0.282 356 A C -3.019 174.215 177.584 -0.583 0.000 1.064 356 A CA -1.229 50.133 52.037 -1.124 0.000 0.889 356 A CB 0.492 18.654 19.000 -1.396 0.000 1.251 356 A HN 0.101 nan 8.150 nan 0.000 0.538 357 P HA 0.406 nan 4.420 nan 0.000 0.274 357 P C 0.991 178.339 177.300 0.080 0.000 1.231 357 P CA 1.509 64.585 63.100 -0.041 0.000 0.790 357 P CB 1.203 32.900 31.700 -0.005 0.000 0.951 358 G N 0.482 109.342 108.800 0.099 0.000 2.176 358 G HA2 -0.269 3.693 3.960 0.003 0.000 0.253 358 G HA3 -0.269 3.693 3.960 0.003 0.000 0.253 358 G C 0.703 175.691 174.900 0.145 0.000 0.979 358 G CA 0.117 45.288 45.100 0.118 0.000 0.641 358 G HN 0.448 nan 8.290 nan 0.000 0.530 359 L N 1.912 123.207 121.223 0.120 0.000 2.131 359 L HA 0.058 4.400 4.340 0.003 0.000 0.210 359 L C 2.903 180.044 176.870 0.452 0.000 1.092 359 L CA 3.021 57.966 54.840 0.174 0.000 0.759 359 L CB -0.650 41.206 42.059 -0.339 0.000 0.903 359 L HN 0.790 nan 8.230 nan 0.000 0.435 360 S N -3.228 112.718 115.700 0.410 0.000 2.535 360 S HA 0.001 4.474 4.470 0.003 0.000 0.214 360 S C 1.317 176.053 174.600 0.228 0.000 0.980 360 S CA 0.228 58.609 58.200 0.301 0.000 0.907 360 S CB -0.079 63.235 63.200 0.189 0.000 0.790 360 S HN 0.342 nan 8.310 nan 0.000 0.510 361 D N 1.362 121.899 120.400 0.229 0.000 2.395 361 D HA 0.242 4.884 4.640 0.003 0.000 0.226 361 D C 0.244 176.666 176.300 0.204 0.000 1.146 361 D CA -0.043 54.076 54.000 0.200 0.000 0.830 361 D CB 0.326 41.227 40.800 0.170 0.000 0.958 361 D HN 0.647 nan 8.370 nan 0.000 0.501 362 C N -1.310 118.137 119.300 0.245 0.000 3.321 362 C HA 0.881 5.344 4.460 0.003 0.000 0.329 362 C C -1.103 174.075 174.990 0.314 0.000 1.394 362 C CA -1.229 57.932 59.018 0.238 0.000 1.291 362 C CB 0.507 28.325 27.740 0.131 0.000 1.606 362 C HN 0.232 nan 8.230 nan 0.000 0.463 363 Y N -0.518 119.845 120.300 0.106 0.000 2.744 363 Y HA 0.843 5.395 4.550 0.003 0.000 0.330 363 Y C 0.678 176.624 175.900 0.076 0.000 1.263 363 Y CA 0.018 58.133 58.100 0.026 0.000 1.065 363 Y CB 0.462 38.890 38.460 -0.053 0.000 1.306 363 Y HN 2.367 nan 8.280 nan 0.000 0.459 364 G N 1.173 110.061 108.800 0.146 0.000 2.622 364 G HA2 -0.366 3.596 3.960 0.003 0.000 0.307 364 G HA3 -0.366 3.596 3.960 0.003 0.000 0.307 364 G C 0.314 175.260 174.900 0.077 0.000 1.226 364 G CA 1.087 46.227 45.100 0.066 0.000 0.997 364 G HN 0.811 nan 8.290 nan 0.000 0.551 365 D N 0.424 120.811 120.400 -0.022 0.000 2.162 365 D HA 0.021 4.663 4.640 0.003 0.000 0.203 365 D C 2.140 178.433 176.300 -0.011 0.000 0.967 365 D CA 1.232 55.234 54.000 0.004 0.000 0.840 365 D CB -0.334 40.448 40.800 -0.030 0.000 0.972 365 D HN 0.665 nan 8.370 nan 0.000 0.482 366 E N 0.071 120.232 120.200 -0.065 0.000 2.118 366 E HA -0.207 4.145 4.350 0.003 0.000 0.195 366 E C 1.970 178.557 176.600 -0.021 0.000 0.992 366 E CA 0.671 57.029 56.400 -0.070 0.000 0.804 366 E CB -0.186 29.448 29.700 -0.110 0.000 0.741 366 E HN 0.239 nan 8.360 nan 0.000 0.458 367 F N 1.709 121.612 119.950 -0.078 0.000 2.102 367 F HA -0.151 4.378 4.527 0.003 0.000 0.298 367 F C 1.972 177.776 175.800 0.008 0.000 1.105 367 F CA 1.851 59.840 58.000 -0.019 0.000 1.239 367 F CB -0.040 38.988 39.000 0.046 0.000 0.991 367 F HN 0.004 nan 8.300 nan 0.000 0.474 368 E N 0.674 120.891 120.200 0.028 0.000 2.077 368 E HA -0.197 4.155 4.350 0.003 0.000 0.193 368 E C 2.439 178.961 176.600 -0.130 0.000 0.989 368 E CA 0.933 57.295 56.400 -0.064 0.000 0.800 368 E CB -0.536 29.238 29.700 0.123 0.000 0.746 368 E HN 0.534 nan 8.360 nan 0.000 0.452 369 A N 1.800 124.553 122.820 -0.112 0.000 1.859 369 A HA -0.226 4.096 4.320 0.003 0.000 0.217 369 A C 2.235 179.662 177.584 -0.261 0.000 1.198 369 A CA 1.509 53.459 52.037 -0.145 0.000 0.629 369 A CB -0.775 18.150 19.000 -0.124 0.000 0.830 369 A HN 0.224 nan 8.150 nan 0.000 0.446 370 L N -1.872 119.139 121.223 -0.353 0.000 2.046 370 L HA -0.138 4.204 4.340 0.003 0.000 0.208 370 L C 2.317 178.733 176.870 -0.756 0.000 1.077 370 L CA 2.384 56.871 54.840 -0.588 0.000 0.747 370 L CB -0.996 40.752 42.059 -0.519 0.000 0.896 370 L HN 0.542 nan 8.230 nan 0.000 0.432 371 Y N -0.039 119.788 120.300 -0.788 0.000 2.114 371 Y HA -0.277 4.275 4.550 0.002 0.000 0.284 371 Y C 2.462 178.143 175.900 -0.365 0.000 1.143 371 Y CA 2.507 60.184 58.100 -0.706 0.000 1.135 371 Y CB -0.613 37.256 38.460 -0.985 0.000 0.980 371 Y HN 0.197 nan 8.280 nan 0.000 0.499 372 T N 0.838 115.308 114.554 -0.139 0.000 2.759 372 T HA -0.222 4.130 4.350 0.003 0.000 0.269 372 T C 1.943 176.553 174.700 -0.148 0.000 1.042 372 T CA 1.654 63.705 62.100 -0.083 0.000 1.140 372 T CB -0.321 68.537 68.868 -0.015 0.000 0.864 372 T HN 0.329 nan 8.240 nan 0.000 0.455 373 R N -0.180 120.179 120.500 -0.234 0.000 2.073 373 R HA -0.072 4.270 4.340 0.003 0.000 0.234 373 R C 2.194 178.411 176.300 -0.138 0.000 1.134 373 R CA 1.399 57.369 56.100 -0.216 0.000 0.952 373 R CB -0.403 29.702 30.300 -0.324 0.000 0.850 373 R HN 0.536 nan 8.270 nan 0.000 0.433 374 Y N 0.545 120.661 120.300 -0.307 0.000 2.165 374 Y HA -0.238 4.314 4.550 0.003 0.000 0.286 374 Y C 2.495 178.327 175.900 -0.113 0.000 1.155 374 Y CA 1.078 58.974 58.100 -0.340 0.000 1.164 374 Y CB -0.009 37.955 38.460 -0.826 0.000 0.978 374 Y HN 0.296 nan 8.280 nan 0.000 0.513 375 E N 0.524 120.738 120.200 0.024 0.000 2.038 375 E HA -0.236 4.117 4.350 0.003 0.000 0.195 375 E C 2.140 178.733 176.600 -0.012 0.000 1.000 375 E CA 1.177 57.571 56.400 -0.010 0.000 0.803 375 E CB -0.129 29.501 29.700 -0.116 0.000 0.750 375 E HN 0.382 nan 8.360 nan 0.000 0.448 376 K N 0.688 121.074 120.400 -0.024 0.000 2.059 376 K HA -0.216 4.106 4.320 0.003 0.000 0.212 376 K C 1.820 178.416 176.600 -0.007 0.000 1.050 376 K CA 1.410 57.686 56.287 -0.018 0.000 0.927 376 K CB -0.189 32.294 32.500 -0.028 0.000 0.714 376 K HN 0.206 nan 8.250 nan 0.000 0.447 377 E N -0.285 119.921 120.200 0.010 0.000 2.516 377 E HA -0.021 4.331 4.350 0.003 0.000 0.199 377 E C 0.586 177.191 176.600 0.009 0.000 1.069 377 E CA 0.194 56.603 56.400 0.014 0.000 0.876 377 E CB -0.064 29.659 29.700 0.039 0.000 0.843 377 E HN 0.462 nan 8.360 nan 0.000 0.530 378 G N 2.159 110.964 108.800 0.007 0.000 2.356 378 G HA2 -0.363 3.599 3.960 0.003 0.000 0.296 378 G HA3 -0.363 3.599 3.960 0.003 0.000 0.296 378 G C 0.594 175.490 174.900 -0.007 0.000 1.022 378 G CA 0.575 45.668 45.100 -0.012 0.000 0.961 378 G HN 0.337 nan 8.290 nan 0.000 0.510 379 R N -0.450 120.080 120.500 0.050 0.000 2.297 379 R HA 0.328 4.670 4.340 0.003 0.000 0.197 379 R C 1.653 177.984 176.300 0.051 0.000 0.943 379 R CA 0.634 56.761 56.100 0.046 0.000 1.038 379 R CB 0.426 30.716 30.300 -0.016 0.000 0.957 379 R HN 0.486 nan 8.270 nan 0.000 0.484 380 G N 0.412 109.137 108.800 -0.125 0.000 3.211 380 G HA2 0.350 4.312 3.960 0.003 0.000 0.262 380 G HA3 0.350 4.312 3.960 0.003 0.000 0.262 380 G C -1.499 173.224 174.900 -0.294 0.000 1.352 380 G CA -0.663 44.191 45.100 -0.410 0.000 1.004 380 G HN -0.044 nan 8.290 nan 0.000 0.559 381 K N 0.094 120.317 120.400 -0.294 0.000 2.265 381 K HA 0.560 4.882 4.320 0.003 0.000 0.267 381 K C -0.663 175.847 176.600 -0.150 0.000 0.994 381 K CA -0.306 55.891 56.287 -0.150 0.000 0.860 381 K CB 1.094 33.557 32.500 -0.061 0.000 1.099 381 K HN 0.364 nan 8.250 nan 0.000 0.448 382 T N 4.456 118.956 114.554 -0.090 0.000 2.875 382 T HA 0.474 4.826 4.350 0.003 0.000 0.284 382 T C -0.683 174.055 174.700 0.064 0.000 0.995 382 T CA -0.509 61.574 62.100 -0.029 0.000 1.060 382 T CB 0.889 69.740 68.868 -0.029 0.000 0.967 382 T HN 0.547 nan 8.240 nan 0.000 0.476 383 I N 0.937 121.600 120.570 0.155 0.000 3.352 383 I HA 0.435 4.607 4.170 0.003 0.000 0.316 383 I C -1.307 174.960 176.117 0.250 0.000 1.214 383 I CA -1.461 59.957 61.300 0.196 0.000 0.934 383 I CB 1.994 40.144 38.000 0.251 0.000 1.310 383 I HN 0.423 nan 8.210 nan 0.000 0.475 384 K N 2.091 122.632 120.400 0.234 0.000 2.312 384 K HA 0.494 4.816 4.320 0.003 0.000 0.287 384 K C 0.908 177.690 176.600 0.303 0.000 1.062 384 K CA 0.456 56.878 56.287 0.224 0.000 0.934 384 K CB 1.090 33.684 32.500 0.158 0.000 1.027 384 K HN 0.650 nan 8.250 nan 0.000 0.478 385 A N 3.747 126.747 122.820 0.300 0.000 1.915 385 A HA -0.289 4.033 4.320 0.003 0.000 0.220 385 A C 1.846 179.562 177.584 0.220 0.000 1.198 385 A CA 1.664 53.860 52.037 0.265 0.000 0.647 385 A CB -0.406 18.621 19.000 0.045 0.000 0.825 385 A HN 0.874 nan 8.150 nan 0.000 0.456 386 Q N -1.158 118.744 119.800 0.170 0.000 2.364 386 Q HA -0.144 4.199 4.340 0.003 0.000 0.209 386 Q C 2.071 178.288 176.000 0.361 0.000 0.977 386 Q CA 1.274 57.221 55.803 0.240 0.000 0.885 386 Q CB -0.097 28.726 28.738 0.143 0.000 0.941 386 Q HN 0.735 nan 8.270 nan 0.000 0.464 387 K N 0.794 121.399 120.400 0.343 0.000 2.116 387 K HA -0.065 4.257 4.320 0.003 0.000 0.203 387 K C 1.974 178.906 176.600 0.554 0.000 1.052 387 K CA 0.393 56.917 56.287 0.394 0.000 0.952 387 K CB 0.045 32.743 32.500 0.331 0.000 0.729 387 K HN 0.221 nan 8.250 nan 0.000 0.446 388 L N 0.562 122.110 121.223 0.541 0.000 2.017 388 L HA -0.211 4.131 4.340 0.003 0.000 0.208 388 L C 2.272 179.326 176.870 0.306 0.000 1.073 388 L CA 1.357 56.377 54.840 0.300 0.000 0.745 388 L CB -0.510 41.708 42.059 0.266 0.000 0.894 388 L HN 0.531 nan 8.230 nan 0.000 0.432 389 W N 0.027 121.458 121.300 0.218 0.000 2.292 389 W HA -0.396 4.267 4.660 0.005 0.000 0.330 389 W C 2.596 179.228 176.519 0.189 0.000 1.264 389 W CA 2.282 59.727 57.345 0.167 0.000 1.235 389 W CB -1.017 28.500 29.460 0.095 0.000 1.164 389 W HN 0.271 nan 8.180 nan 0.000 0.461 390 Y N 1.891 122.312 120.300 0.202 0.000 2.181 390 Y HA -0.336 4.216 4.550 0.004 0.000 0.284 390 Y C 2.762 178.672 175.900 0.016 0.000 1.179 390 Y CA 2.982 61.132 58.100 0.083 0.000 1.179 390 Y CB -0.722 37.845 38.460 0.178 0.000 0.973 390 Y HN -0.155 nan 8.280 nan 0.000 0.519 391 S N 0.408 116.241 115.700 0.222 0.000 2.368 391 S HA -0.203 4.269 4.470 0.003 0.000 0.225 391 S C 1.977 176.511 174.600 -0.111 0.000 1.030 391 S CA 1.640 59.910 58.200 0.116 0.000 0.999 391 S CB -0.510 62.873 63.200 0.304 0.000 0.844 391 S HN 0.500 nan 8.310 nan 0.000 0.459 392 I N 1.447 121.886 120.570 -0.217 0.000 2.208 392 I HA -0.204 3.968 4.170 0.003 0.000 0.245 392 I C 2.043 177.934 176.117 -0.378 0.000 1.097 392 I CA 1.142 62.240 61.300 -0.336 0.000 1.363 392 I CB -0.344 37.381 38.000 -0.459 0.000 1.051 392 I HN 0.239 nan 8.210 nan 0.000 0.413 393 L N -0.061 120.867 121.223 -0.491 0.000 2.093 393 L HA -0.202 4.140 4.340 0.003 0.000 0.208 393 L C 2.474 179.183 176.870 -0.268 0.000 1.085 393 L CA 1.304 55.919 54.840 -0.375 0.000 0.755 393 L CB -0.602 41.209 42.059 -0.413 0.000 0.904 393 L HN 0.265 nan 8.230 nan 0.000 0.435 394 E N 0.091 120.105 120.200 -0.310 0.000 2.118 394 E HA -0.243 4.109 4.350 0.003 0.000 0.195 394 E C 2.219 178.749 176.600 -0.116 0.000 0.992 394 E CA 1.212 57.483 56.400 -0.215 0.000 0.804 394 E CB -0.010 29.583 29.700 -0.178 0.000 0.741 394 E HN 0.511 nan 8.360 nan 0.000 0.458 395 A N 0.729 123.475 122.820 -0.125 0.000 1.898 395 A HA -0.188 4.134 4.320 0.003 0.000 0.214 395 A C 1.993 179.527 177.584 -0.084 0.000 1.183 395 A CA 1.033 53.009 52.037 -0.102 0.000 0.622 395 A CB -0.314 18.604 19.000 -0.136 0.000 0.824 395 A HN 0.159 nan 8.150 nan 0.000 0.444 396 Q N -0.604 119.142 119.800 -0.091 0.000 2.050 396 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 396 Q C 2.123 178.118 176.000 -0.007 0.000 0.980 396 Q CA 2.014 57.796 55.803 -0.035 0.000 0.840 396 Q CB -0.529 28.203 28.738 -0.010 0.000 0.898 396 Q HN 0.641 nan 8.270 nan 0.000 0.424 397 T N 0.953 115.489 114.554 -0.030 0.000 2.778 397 T HA -0.175 4.177 4.350 0.003 0.000 0.269 397 T C 1.365 176.068 174.700 0.003 0.000 1.050 397 T CA 1.449 63.542 62.100 -0.012 0.000 1.137 397 T CB -0.096 68.749 68.868 -0.039 0.000 0.860 397 T HN 0.337 nan 8.240 nan 0.000 0.468 398 E N -0.030 120.169 120.200 -0.001 0.000 2.251 398 E HA 0.012 4.364 4.350 0.003 0.000 0.194 398 E C 2.258 178.873 176.600 0.025 0.000 0.964 398 E CA 1.162 57.572 56.400 0.017 0.000 0.868 398 E CB 0.354 30.075 29.700 0.035 0.000 0.828 398 E HN 0.598 nan 8.360 nan 0.000 0.481 399 T N -4.227 110.338 114.554 0.019 0.000 2.986 399 T HA 0.266 4.619 4.350 0.003 0.000 0.264 399 T C 1.463 176.224 174.700 0.102 0.000 0.964 399 T CA 0.488 62.606 62.100 0.030 0.000 0.895 399 T CB 0.988 69.835 68.868 -0.035 0.000 1.163 399 T HN 0.183 nan 8.240 nan 0.000 0.517 400 G N 1.699 110.559 108.800 0.101 0.000 2.166 400 G HA2 -0.203 3.759 3.960 0.003 0.000 0.260 400 G HA3 -0.203 3.759 3.960 0.003 0.000 0.260 400 G C 0.255 175.255 174.900 0.167 0.000 0.986 400 G CA 1.032 46.242 45.100 0.183 0.000 0.683 400 G HN 1.512 nan 8.290 nan 0.000 0.527 401 T N -2.804 111.759 114.554 0.015 0.000 2.864 401 T HA 0.786 5.138 4.350 0.003 0.000 0.299 401 T C -3.168 171.410 174.700 -0.203 0.000 1.166 401 T CA -1.294 60.705 62.100 -0.170 0.000 1.007 401 T CB 3.577 72.248 68.868 -0.328 0.000 1.219 401 T HN 0.064 nan 8.240 nan 0.000 0.506 402 P HA 0.265 nan 4.420 nan 0.000 0.272 402 P C -0.256 176.906 177.300 -0.229 0.000 1.230 402 P CA -0.512 62.352 63.100 -0.393 0.000 0.788 402 P CB 0.318 31.848 31.700 -0.283 0.000 0.949 403 F N -0.356 119.517 119.950 -0.130 0.000 2.485 403 F HA 0.205 4.734 4.527 0.003 0.000 0.327 403 F C 1.040 176.784 175.800 -0.094 0.000 1.203 403 F CA -0.657 57.293 58.000 -0.084 0.000 1.295 403 F CB 0.181 39.157 39.000 -0.041 0.000 1.191 403 F HN -0.036 nan 8.300 nan 0.000 0.588 404 V N 2.392 122.380 119.914 0.124 0.000 2.487 404 V HA 0.451 4.573 4.120 0.003 0.000 0.298 404 V C -0.635 175.361 176.094 -0.163 0.000 1.028 404 V CA -0.641 61.590 62.300 -0.114 0.000 0.860 404 V CB 1.770 33.448 31.823 -0.242 0.000 0.991 404 V HN 0.498 nan 8.190 nan 0.000 0.427 405 V N 5.261 125.069 119.914 -0.178 0.000 2.569 405 V HA 0.405 4.528 4.120 0.003 0.000 0.301 405 V C -1.103 174.756 176.094 -0.392 0.000 1.044 405 V CA -0.930 61.299 62.300 -0.118 0.000 0.874 405 V CB 1.733 33.762 31.823 0.345 0.000 1.002 405 V HN 0.754 nan 8.190 nan 0.000 0.424 406 Y N 3.802 124.014 120.300 -0.146 0.000 2.531 406 Y HA 0.150 4.703 4.550 0.003 0.000 0.347 406 Y C 1.597 177.132 175.900 -0.608 0.000 1.024 406 Y CA 0.039 57.971 58.100 -0.281 0.000 1.306 406 Y CB 0.724 39.152 38.460 -0.053 0.000 1.149 406 Y HN 0.692 nan 8.280 nan 0.000 0.527 407 K N 1.966 121.842 120.400 -0.873 0.000 2.063 407 K HA -0.235 4.087 4.320 0.003 0.000 0.208 407 K C 0.631 176.845 176.600 -0.644 0.000 1.048 407 K CA 2.160 57.616 56.287 -1.385 0.000 0.928 407 K CB 0.109 31.706 32.500 -1.505 0.000 0.713 407 K HN 0.704 nan 8.250 nan 0.000 0.442 408 D N 0.508 120.695 120.400 -0.355 0.000 2.103 408 D HA -0.086 4.556 4.640 0.003 0.000 0.199 408 D C 1.927 178.091 176.300 -0.227 0.000 0.978 408 D CA 1.351 55.238 54.000 -0.189 0.000 0.829 408 D CB -0.254 40.526 40.800 -0.033 0.000 0.981 408 D HN 0.372 nan 8.370 nan 0.000 0.464 409 A N 0.659 123.361 122.820 -0.197 0.000 1.940 409 A HA -0.199 4.123 4.320 0.003 0.000 0.219 409 A C 2.559 179.996 177.584 -0.245 0.000 1.176 409 A CA 1.323 53.215 52.037 -0.242 0.000 0.631 409 A CB -0.960 17.932 19.000 -0.180 0.000 0.814 409 A HN 0.328 nan 8.150 nan 0.000 0.446 410 C N -0.506 118.659 119.300 -0.225 0.000 2.453 410 C HA -0.072 4.390 4.460 0.003 0.000 0.277 410 C C 2.729 177.597 174.990 -0.204 0.000 1.262 410 C CA 1.106 60.033 59.018 -0.151 0.000 1.718 410 C CB -1.380 26.326 27.740 -0.058 0.000 2.031 410 C HN 0.652 nan 8.230 nan 0.000 0.480 411 N N 0.265 118.742 118.700 -0.373 0.000 2.173 411 N HA -0.042 4.700 4.740 0.003 0.000 0.184 411 N C 1.962 177.145 175.510 -0.546 0.000 1.025 411 N CA 0.845 53.541 53.050 -0.591 0.000 0.852 411 N CB -0.355 37.391 38.487 -1.235 0.000 0.998 411 N HN 0.524 nan 8.380 nan 0.000 0.427 412 R N 1.130 121.366 120.500 -0.440 0.000 2.103 412 R HA -0.067 4.275 4.340 0.003 0.000 0.242 412 R C 0.658 176.855 176.300 -0.172 0.000 1.142 412 R CA 1.351 57.363 56.100 -0.147 0.000 0.960 412 R CB 0.025 30.272 30.300 -0.089 0.000 0.858 412 R HN 0.096 nan 8.270 nan 0.000 0.439 413 K N -0.168 120.095 120.400 -0.227 0.000 2.814 413 K HA 0.145 4.467 4.320 0.003 0.000 0.213 413 K C -0.567 175.970 176.600 -0.105 0.000 1.113 413 K CA -0.186 55.981 56.287 -0.200 0.000 1.145 413 K CB 1.416 33.705 32.500 -0.351 0.000 0.948 413 K HN -0.106 nan 8.250 nan 0.000 0.464 414 S N 0.164 115.806 115.700 -0.097 0.000 2.472 414 S HA 0.164 4.636 4.470 0.003 0.000 0.303 414 S C 0.668 175.249 174.600 -0.031 0.000 1.099 414 S CA -0.737 57.432 58.200 -0.052 0.000 1.077 414 S CB 1.000 64.166 63.200 -0.057 0.000 1.031 414 S HN 0.305 nan 8.310 nan 0.000 0.487 415 N N 3.180 121.882 118.700 0.003 0.000 2.443 415 N HA -0.047 4.695 4.740 0.003 0.000 0.184 415 N C 1.380 176.902 175.510 0.021 0.000 1.037 415 N CA 1.274 54.343 53.050 0.032 0.000 0.896 415 N CB 0.056 38.596 38.487 0.087 0.000 0.959 415 N HN 0.684 nan 8.380 nan 0.000 0.442 416 Q N -0.362 119.426 119.800 -0.019 0.000 2.425 416 Q HA -0.026 4.316 4.340 0.003 0.000 0.204 416 Q C 1.441 177.385 176.000 -0.094 0.000 0.933 416 Q CA 0.208 55.973 55.803 -0.064 0.000 0.939 416 Q CB 0.152 28.839 28.738 -0.086 0.000 1.044 416 Q HN 0.582 nan 8.270 nan 0.000 0.513 417 K N 1.406 121.766 120.400 -0.068 0.000 2.173 417 K HA -0.231 4.091 4.320 0.003 0.000 0.207 417 K C 1.402 177.960 176.600 -0.071 0.000 1.046 417 K CA 1.823 58.072 56.287 -0.063 0.000 0.929 417 K CB -0.478 32.005 32.500 -0.029 0.000 0.720 417 K HN 0.181 nan 8.250 nan 0.000 0.453 418 N N 1.927 120.581 118.700 -0.076 0.000 2.443 418 N HA -0.166 4.576 4.740 0.003 0.000 0.184 418 N C 1.593 177.017 175.510 -0.143 0.000 1.037 418 N CA 1.201 54.201 53.050 -0.084 0.000 0.896 418 N CB -0.434 38.013 38.487 -0.066 0.000 0.959 418 N HN 0.383 nan 8.380 nan 0.000 0.442 419 L N -1.228 119.845 121.223 -0.250 0.000 2.341 419 L HA 0.269 4.611 4.340 0.003 0.000 0.214 419 L C 1.341 177.797 176.870 -0.689 0.000 1.115 419 L CA 0.512 55.076 54.840 -0.460 0.000 0.820 419 L CB -0.538 41.130 42.059 -0.652 0.000 0.944 419 L HN 0.459 nan 8.230 nan 0.000 0.452 420 G N -0.806 107.707 108.800 -0.479 0.000 2.346 420 G HA2 -0.013 3.949 3.960 0.003 0.000 0.294 420 G HA3 -0.013 3.949 3.960 0.003 0.000 0.294 420 G C -1.337 173.523 174.900 -0.066 0.000 1.294 420 G CA -0.870 44.054 45.100 -0.293 0.000 0.962 420 G HN -0.289 nan 8.290 nan 0.000 0.508 421 V N 1.178 121.192 119.914 0.167 0.000 2.432 421 V HA 0.380 4.502 4.120 0.003 0.000 0.271 421 V C 1.046 177.305 176.094 0.276 0.000 1.046 421 V CA -0.293 62.136 62.300 0.215 0.000 0.945 421 V CB 0.946 32.923 31.823 0.256 0.000 0.992 421 V HN 0.559 nan 8.190 nan 0.000 0.471 422 I N 5.626 126.315 120.570 0.198 0.000 2.556 422 I HA 0.149 4.321 4.170 0.003 0.000 0.284 422 I C 1.167 177.341 176.117 0.094 0.000 1.114 422 I CA 0.226 61.618 61.300 0.152 0.000 1.418 422 I CB 0.639 38.724 38.000 0.142 0.000 1.394 422 I HN 0.670 nan 8.210 nan 0.000 0.552 423 K N 3.854 124.080 120.400 -0.290 0.000 2.355 423 K HA 0.158 4.480 4.320 0.003 0.000 0.198 423 K C -0.001 175.778 176.600 -1.369 0.000 1.039 423 K CA 0.092 55.988 56.287 -0.651 0.000 1.075 423 K CB 0.510 32.410 32.500 -0.999 0.000 0.870 423 K HN 0.784 nan 8.250 nan 0.000 0.540 424 S N -1.534 113.323 115.700 -1.405 0.000 2.587 424 S HA 0.336 4.808 4.470 0.003 0.000 0.269 424 S C -0.592 173.179 174.600 -1.383 0.000 1.154 424 S CA -0.903 56.237 58.200 -1.767 0.000 0.824 424 S CB 1.797 64.406 63.200 -0.984 0.000 1.118 424 S HN -0.046 nan 8.310 nan 0.000 0.462 425 S N 0.570 115.326 115.700 -1.573 0.000 2.521 425 S HA 0.638 5.110 4.470 0.003 0.000 0.278 425 S C -0.013 174.232 174.600 -0.592 0.000 1.140 425 S CA -0.315 57.466 58.200 -0.697 0.000 1.028 425 S CB 0.072 63.181 63.200 -0.151 0.000 1.203 425 S HN 0.997 nan 8.310 nan 0.000 0.491 426 N N -0.043 118.572 118.700 -0.141 0.000 2.989 426 N HA 0.196 4.939 4.740 0.003 0.000 0.338 426 N C 0.723 176.355 175.510 0.204 0.000 1.369 426 N CA -0.614 52.449 53.050 0.021 0.000 0.794 426 N CB -0.307 38.172 38.487 -0.012 0.000 1.359 426 N HN 0.463 nan 8.380 nan 0.000 0.609 427 L N -0.037 121.286 121.223 0.167 0.000 2.131 427 L HA 0.066 4.408 4.340 0.003 0.000 0.210 427 L C 1.134 178.015 176.870 0.018 0.000 1.092 427 L CA 1.615 56.563 54.840 0.180 0.000 0.759 427 L CB -0.373 41.791 42.059 0.174 0.000 0.903 427 L HN 0.702 nan 8.230 nan 0.000 0.435 428 C N -1.617 117.590 119.300 -0.155 0.000 2.994 428 C HA 0.295 4.757 4.460 0.003 0.000 0.284 428 C C 1.082 175.592 174.990 -0.800 0.000 1.404 428 C CA -0.691 57.964 59.018 -0.606 0.000 1.775 428 C CB -1.918 25.599 27.740 -0.371 0.000 2.458 428 C HN 0.666 nan 8.230 nan 0.000 0.593 429 C N 2.799 121.874 119.300 -0.376 0.000 4.235 429 C HA -0.143 4.319 4.460 0.003 0.000 0.301 429 C C 1.819 176.704 174.990 -0.174 0.000 1.409 429 C CA 1.524 60.412 59.018 -0.218 0.000 2.024 429 C CB -2.570 24.989 27.740 -0.302 0.000 1.286 429 C HN 0.828 nan 8.230 nan 0.000 0.746 430 E N -0.438 119.692 120.200 -0.117 0.000 2.391 430 E HA 0.132 4.484 4.350 0.003 0.000 0.206 430 E C 0.523 177.124 176.600 0.003 0.000 0.851 430 E CA 0.245 56.629 56.400 -0.027 0.000 1.059 430 E CB 0.146 29.850 29.700 0.007 0.000 1.065 430 E HN 0.588 nan 8.360 nan 0.000 0.512 431 I N 2.857 123.414 120.570 -0.022 0.000 2.441 431 I HA 0.173 4.345 4.170 0.003 0.000 0.287 431 I C -0.085 176.016 176.117 -0.027 0.000 1.049 431 I CA -0.693 60.593 61.300 -0.023 0.000 1.381 431 I CB 1.418 39.389 38.000 -0.047 0.000 1.409 431 I HN -0.125 nan 8.210 nan 0.000 0.523 432 V N 6.952 126.863 119.914 -0.005 0.000 2.320 432 V HA 0.356 4.478 4.120 0.003 0.000 0.268 432 V C -0.163 175.930 176.094 -0.003 0.000 1.021 432 V CA -0.505 61.801 62.300 0.010 0.000 0.813 432 V CB 0.719 32.579 31.823 0.062 0.000 1.054 432 V HN 0.730 nan 8.190 nan 0.000 0.444 433 E N 1.920 122.100 120.200 -0.034 0.000 2.293 433 E HA 0.410 4.762 4.350 0.003 0.000 0.270 433 E C -1.353 175.245 176.600 -0.004 0.000 0.879 433 E CA -1.061 55.332 56.400 -0.012 0.000 0.756 433 E CB 2.847 32.536 29.700 -0.017 0.000 1.208 433 E HN 0.517 nan 8.360 nan 0.000 0.428 434 Y N 2.482 122.728 120.300 -0.090 0.000 2.712 434 Y HA 0.063 4.615 4.550 0.003 0.000 0.333 434 Y C -0.267 175.619 175.900 -0.022 0.000 1.225 434 Y CA 0.273 58.328 58.100 -0.075 0.000 1.499 434 Y CB 0.434 38.822 38.460 -0.119 0.000 1.288 434 Y HN 0.453 nan 8.280 nan 0.000 0.575 435 S N 3.888 119.105 115.700 -0.806 0.000 2.588 435 S HA 0.988 5.460 4.470 0.003 0.000 0.275 435 S C -1.082 173.111 174.600 -0.679 0.000 1.130 435 S CA -0.462 57.388 58.200 -0.583 0.000 0.855 435 S CB 1.729 64.810 63.200 -0.199 0.000 1.116 435 S HN 1.209 nan 8.310 nan 0.000 0.472 436 A N 0.828 123.441 122.820 -0.344 0.000 2.583 436 A HA 0.912 5.234 4.320 0.003 0.000 0.289 436 A C -2.723 174.829 177.584 -0.054 0.000 1.151 436 A CA -1.777 50.171 52.037 -0.148 0.000 0.695 436 A CB 0.171 19.143 19.000 -0.046 0.000 1.290 436 A HN 0.526 nan 8.150 nan 0.000 0.419 437 P HA -0.121 nan 4.420 nan 0.000 0.218 437 P C 0.433 177.733 177.300 0.000 0.000 1.148 437 P CA 1.874 64.971 63.100 -0.005 0.000 0.822 437 P CB 0.129 31.843 31.700 0.023 0.000 0.784 438 D N -1.710 118.702 120.400 0.019 0.000 2.369 438 D HA 0.007 4.649 4.640 0.003 0.000 0.211 438 D C 0.115 176.430 176.300 0.024 0.000 1.077 438 D CA 0.265 54.279 54.000 0.023 0.000 0.842 438 D CB -0.069 40.754 40.800 0.038 0.000 0.947 438 D HN 0.158 nan 8.370 nan 0.000 0.509 439 E N 0.248 120.458 120.200 0.017 0.000 2.325 439 E HA 0.253 4.605 4.350 0.003 0.000 0.248 439 E C -1.086 175.507 176.600 -0.011 0.000 0.912 439 E CA -0.378 56.039 56.400 0.029 0.000 0.782 439 E CB 1.689 31.454 29.700 0.108 0.000 1.264 439 E HN -0.109 nan 8.360 nan 0.000 0.417 440 T N 2.036 116.601 114.554 0.018 0.000 2.733 440 T HA 0.376 4.728 4.350 0.003 0.000 0.294 440 T C 0.102 174.850 174.700 0.080 0.000 0.956 440 T CA -0.406 61.716 62.100 0.037 0.000 0.987 440 T CB 0.903 69.818 68.868 0.077 0.000 0.920 440 T HN 0.468 nan 8.240 nan 0.000 0.470 441 A N 3.870 126.713 122.820 0.038 0.000 2.407 441 A HA 0.622 4.944 4.320 0.003 0.000 0.248 441 A C 0.030 177.612 177.584 -0.004 0.000 1.082 441 A CA -0.363 51.693 52.037 0.031 0.000 0.785 441 A CB 0.283 19.277 19.000 -0.009 0.000 1.020 441 A HN 0.677 nan 8.150 nan 0.000 0.489 442 V N 0.219 120.106 119.914 -0.045 0.000 3.001 442 V HA 0.680 4.802 4.120 0.003 0.000 0.314 442 V C -0.248 175.744 176.094 -0.170 0.000 1.099 442 V CA -0.642 61.526 62.300 -0.219 0.000 0.989 442 V CB 1.789 33.561 31.823 -0.086 0.000 1.040 442 V HN 1.130 nan 8.190 nan 0.000 0.434 443 C N 2.148 121.297 119.300 -0.251 0.000 2.985 443 C HA 0.548 5.010 4.460 0.003 0.000 0.332 443 C C -0.689 174.235 174.990 -0.111 0.000 1.164 443 C CA -0.827 58.116 59.018 -0.126 0.000 1.347 443 C CB 1.440 29.131 27.740 -0.081 0.000 1.764 443 C HN 1.083 nan 8.230 nan 0.000 0.489 444 N N 2.731 121.405 118.700 -0.044 0.000 2.456 444 N HA 0.826 5.568 4.740 0.003 0.000 0.296 444 N C -1.551 173.970 175.510 0.018 0.000 1.102 444 N CA -0.546 52.501 53.050 -0.005 0.000 0.924 444 N CB 1.140 39.641 38.487 0.022 0.000 1.186 444 N HN 0.329 nan 8.380 nan 0.000 0.492 445 L N 1.221 122.471 121.223 0.044 0.000 2.408 445 L HA 0.839 5.181 4.340 0.003 0.000 0.268 445 L C -0.645 176.241 176.870 0.026 0.000 0.986 445 L CA -0.657 54.203 54.840 0.033 0.000 0.820 445 L CB 1.777 43.858 42.059 0.036 0.000 1.303 445 L HN 0.738 nan 8.230 nan 0.000 0.411 446 A N 1.093 123.883 122.820 -0.050 0.000 2.527 446 A HA 0.963 5.285 4.320 0.003 0.000 0.293 446 A C -1.107 176.445 177.584 -0.053 0.000 1.117 446 A CA -0.464 51.487 52.037 -0.144 0.000 0.723 446 A CB 1.928 20.638 19.000 -0.484 0.000 1.313 446 A HN 0.651 nan 8.150 nan 0.000 0.411 447 S N 0.082 115.782 115.700 0.001 0.000 2.647 447 S HA 0.600 5.072 4.470 0.003 0.000 0.300 447 S C -0.609 174.058 174.600 0.111 0.000 1.129 447 S CA -0.630 57.605 58.200 0.059 0.000 1.029 447 S CB 0.954 64.204 63.200 0.083 0.000 1.007 447 S HN 0.864 nan 8.310 nan 0.000 0.484 448 V N 2.364 122.333 119.914 0.092 0.000 2.614 448 V HA 0.516 4.638 4.120 0.003 0.000 0.291 448 V C 0.807 176.996 176.094 0.160 0.000 1.049 448 V CA -0.299 62.109 62.300 0.179 0.000 1.038 448 V CB 0.945 32.835 31.823 0.112 0.000 0.980 448 V HN 1.104 nan 8.190 nan 0.000 0.481 449 A N 5.383 128.309 122.820 0.177 0.000 2.506 449 A HA 0.511 4.833 4.320 0.003 0.000 0.320 449 A C 0.958 178.499 177.584 -0.071 0.000 1.424 449 A CA -0.410 51.620 52.037 -0.012 0.000 1.044 449 A CB -0.143 18.841 19.000 -0.027 0.000 1.140 449 A HN 0.898 nan 8.150 nan 0.000 0.538 450 L N 2.724 123.914 121.223 -0.056 0.000 2.079 450 L HA -0.112 4.230 4.340 0.003 0.000 0.210 450 L C -0.603 176.294 176.870 0.045 0.000 1.081 450 L CA 1.291 56.196 54.840 0.109 0.000 0.752 450 L CB -1.308 40.725 42.059 -0.043 0.000 0.896 450 L HN 0.404 nan 8.230 nan 0.000 0.433 451 P HA -0.221 nan 4.420 nan 0.000 0.216 451 P C 1.400 178.507 177.300 -0.321 0.000 1.150 451 P CA 1.793 64.701 63.100 -0.321 0.000 0.843 451 P CB -0.066 31.259 31.700 -0.625 0.000 0.787 452 A N -2.111 120.379 122.820 -0.551 0.000 2.234 452 A HA -0.129 4.193 4.320 0.003 0.000 0.216 452 A C 1.347 178.442 177.584 -0.815 0.000 1.167 452 A CA 1.201 52.758 52.037 -0.800 0.000 0.698 452 A CB -1.615 16.676 19.000 -1.182 0.000 0.779 452 A HN 0.219 nan 8.150 nan 0.000 0.475 453 F N -1.003 118.793 119.950 -0.258 0.000 2.678 453 F HA 0.368 4.897 4.527 0.003 0.000 0.305 453 F C 0.503 175.931 175.800 -0.621 0.000 1.090 453 F CA -0.558 57.140 58.000 -0.503 0.000 1.272 453 F CB 0.183 38.664 39.000 -0.865 0.000 1.060 453 F HN -0.044 nan 8.300 nan 0.000 0.576 454 I N 3.512 123.949 120.570 -0.222 0.000 2.581 454 I HA -0.001 4.171 4.170 0.003 0.000 0.285 454 I C 0.081 176.142 176.117 -0.093 0.000 1.129 454 I CA 0.438 61.690 61.300 -0.080 0.000 1.397 454 I CB 0.083 38.082 38.000 -0.002 0.000 1.399 454 I HN 0.256 nan 8.210 nan 0.000 0.537 455 E N 4.035 124.193 120.200 -0.070 0.000 2.191 455 E HA 0.197 4.549 4.350 0.003 0.000 0.263 455 E C 0.021 176.611 176.600 -0.016 0.000 0.881 455 E CA -0.758 55.617 56.400 -0.041 0.000 0.757 455 E CB 1.541 31.220 29.700 -0.035 0.000 1.147 455 E HN 0.592 nan 8.360 nan 0.000 0.414 456 T N 0.599 115.146 114.554 -0.011 0.000 3.609 456 T HA 0.006 4.358 4.350 0.003 0.000 0.245 456 T C 0.085 174.785 174.700 0.001 0.000 0.980 456 T CA -0.280 61.819 62.100 -0.000 0.000 0.940 456 T CB -0.481 68.388 68.868 0.001 0.000 1.105 456 T HN 0.306 nan 8.240 nan 0.000 0.627 457 S N 0.212 115.912 115.700 -0.001 0.000 2.532 457 S HA 0.511 4.983 4.470 0.003 0.000 0.318 457 S C 0.014 174.616 174.600 0.004 0.000 1.083 457 S CA -0.634 57.566 58.200 0.000 0.000 1.131 457 S CB 0.850 64.049 63.200 -0.003 0.000 0.973 457 S HN 0.587 nan 8.310 nan 0.000 0.468 458 E N 3.511 123.714 120.200 0.005 0.000 2.820 458 E HA 0.198 4.550 4.350 0.003 0.000 0.210 458 E C -0.022 176.581 176.600 0.004 0.000 1.005 458 E CA 0.577 56.981 56.400 0.006 0.000 1.678 458 E CB 0.402 30.108 29.700 0.010 0.000 2.013 458 E HN 0.672 nan 8.360 nan 0.000 1.011 459 D N -1.507 118.896 120.400 0.004 0.000 2.298 459 D HA 0.005 4.647 4.640 0.003 0.000 0.040 459 D C 1.428 177.731 176.300 0.005 0.000 1.474 459 D CA -0.004 53.998 54.000 0.004 0.000 0.638 459 D CB -0.973 39.830 40.800 0.004 0.000 3.218 459 D HN 0.131 nan 8.370 nan 0.000 0.197 460 G N 0.267 109.071 108.800 0.006 0.000 2.632 460 G HA2 0.182 4.145 3.960 0.003 0.000 0.183 460 G HA3 0.182 4.145 3.960 0.003 0.000 0.183 460 G C 0.376 175.280 174.900 0.008 0.000 1.592 460 G CA 0.962 46.066 45.100 0.007 0.000 0.880 460 G HN 0.436 nan 8.290 nan 0.000 0.399 461 K N -0.102 120.304 120.400 0.009 0.000 3.199 461 K HA 0.191 4.513 4.320 0.003 0.000 0.181 461 K C -0.574 176.034 176.600 0.012 0.000 1.067 461 K CA -0.124 56.169 56.287 0.010 0.000 1.021 461 K CB 0.346 32.853 32.500 0.011 0.000 0.688 461 K HN 0.407 nan 8.250 nan 0.000 0.415 462 T N 0.151 114.712 114.554 0.013 0.000 2.882 462 T HA 0.271 4.623 4.350 0.003 0.000 0.287 462 T C 0.293 175.003 174.700 0.016 0.000 1.014 462 T CA -0.342 61.767 62.100 0.016 0.000 1.049 462 T CB 1.579 70.458 68.868 0.018 0.000 1.001 462 T HN 0.005 nan 8.240 nan 0.000 0.525 463 S N 0.942 116.654 115.700 0.020 0.000 2.638 463 S HA 0.745 5.217 4.470 0.003 0.000 0.298 463 S C 0.368 174.991 174.600 0.039 0.000 1.111 463 S CA -1.003 57.211 58.200 0.023 0.000 1.027 463 S CB 1.474 64.687 63.200 0.021 0.000 1.064 463 S HN 0.915 nan 8.310 nan 0.000 0.525 464 T N -0.580 113.999 114.554 0.042 0.000 2.883 464 T HA 0.613 4.965 4.350 0.003 0.000 0.284 464 T C -1.525 173.219 174.700 0.074 0.000 1.041 464 T CA -0.624 61.519 62.100 0.071 0.000 1.007 464 T CB 0.804 69.711 68.868 0.065 0.000 1.220 464 T HN 0.471 nan 8.240 nan 0.000 0.552 465 Y N 1.405 121.645 120.300 -0.100 0.000 2.335 465 Y HA 0.482 5.034 4.550 0.004 0.000 0.338 465 Y C 0.029 175.731 175.900 -0.330 0.000 0.977 465 Y CA -1.261 56.651 58.100 -0.313 0.000 1.114 465 Y CB 1.321 39.385 38.460 -0.660 0.000 1.182 465 Y HN 0.695 nan 8.280 nan 0.000 0.463 466 N N 5.792 124.156 118.700 -0.560 0.000 2.807 466 N HA 0.036 4.778 4.740 0.003 0.000 0.259 466 N C 0.102 175.420 175.510 -0.320 0.000 1.149 466 N CA 0.287 53.171 53.050 -0.276 0.000 1.042 466 N CB -0.436 37.972 38.487 -0.131 0.000 1.367 466 N HN 0.673 nan 8.380 nan 0.000 0.516 467 F N 1.154 121.121 119.950 0.028 0.000 2.451 467 F HA -0.032 4.497 4.527 0.003 0.000 0.299 467 F C 2.018 177.925 175.800 0.178 0.000 1.101 467 F CA 0.734 58.818 58.000 0.140 0.000 1.436 467 F CB 0.239 39.391 39.000 0.252 0.000 1.074 467 F HN 0.327 nan 8.300 nan 0.000 0.553 468 K N 0.160 120.722 120.400 0.270 0.000 2.062 468 K HA -0.105 4.217 4.320 0.003 0.000 0.205 468 K C 2.081 178.747 176.600 0.109 0.000 1.051 468 K CA 0.798 57.226 56.287 0.235 0.000 0.941 468 K CB -0.107 32.470 32.500 0.128 0.000 0.719 468 K HN 0.103 nan 8.250 nan 0.000 0.440 469 K N 0.978 121.385 120.400 0.012 0.000 2.097 469 K HA -0.102 4.220 4.320 0.003 0.000 0.205 469 K C 2.166 178.585 176.600 -0.301 0.000 1.050 469 K CA 0.650 56.926 56.287 -0.018 0.000 0.938 469 K CB -0.222 32.389 32.500 0.185 0.000 0.718 469 K HN 0.045 nan 8.250 nan 0.000 0.442 470 L N 1.056 121.888 121.223 -0.652 0.000 2.017 470 L HA -0.203 4.140 4.340 0.003 0.000 0.208 470 L C 2.487 179.116 176.870 -0.401 0.000 1.073 470 L CA 1.847 56.115 54.840 -0.953 0.000 0.745 470 L CB -0.654 40.995 42.059 -0.683 0.000 0.894 470 L HN 0.314 nan 8.230 nan 0.000 0.432 471 H N -0.428 118.474 119.070 -0.281 0.000 2.290 471 H HA -0.217 4.341 4.556 0.003 0.000 0.298 471 H C 2.142 177.318 175.328 -0.253 0.000 1.087 471 H CA 2.218 58.062 56.048 -0.341 0.000 1.291 471 H CB 0.195 29.683 29.762 -0.457 0.000 1.369 471 H HN 0.533 nan 8.280 nan 0.000 0.492 472 E N -0.103 120.066 120.200 -0.051 0.000 2.021 472 E HA -0.182 4.170 4.350 0.003 0.000 0.200 472 E C 2.404 178.932 176.600 -0.120 0.000 1.015 472 E CA 1.505 57.868 56.400 -0.062 0.000 0.824 472 E CB -0.006 29.683 29.700 -0.019 0.000 0.762 472 E HN 0.295 nan 8.360 nan 0.000 0.454 473 I N 1.118 121.629 120.570 -0.099 0.000 2.208 473 I HA -0.281 3.891 4.170 0.003 0.000 0.245 473 I C 2.334 178.342 176.117 -0.181 0.000 1.097 473 I CA 1.515 62.788 61.300 -0.046 0.000 1.363 473 I CB -0.629 37.495 38.000 0.208 0.000 1.051 473 I HN 0.185 nan 8.210 nan 0.000 0.413 474 A N 0.002 122.677 122.820 -0.242 0.000 1.940 474 A HA -0.238 4.084 4.320 0.003 0.000 0.219 474 A C 2.331 179.738 177.584 -0.296 0.000 1.176 474 A CA 1.621 53.487 52.037 -0.285 0.000 0.631 474 A CB -0.503 18.307 19.000 -0.317 0.000 0.814 474 A HN 0.336 nan 8.150 nan 0.000 0.446 475 K N -0.338 119.878 120.400 -0.308 0.000 2.057 475 K HA -0.094 4.228 4.320 0.003 0.000 0.207 475 K C 1.982 178.473 176.600 -0.182 0.000 1.049 475 K CA 1.461 57.596 56.287 -0.253 0.000 0.931 475 K CB -0.595 31.765 32.500 -0.232 0.000 0.714 475 K HN 0.386 nan 8.250 nan 0.000 0.440 476 V N 1.412 121.220 119.914 -0.176 0.000 2.261 476 V HA -0.212 3.910 4.120 0.003 0.000 0.246 476 V C 2.492 178.470 176.094 -0.194 0.000 1.047 476 V CA 1.536 63.759 62.300 -0.128 0.000 1.015 476 V CB -0.506 31.278 31.823 -0.065 0.000 0.642 476 V HN 0.016 nan 8.190 nan 0.000 0.446 477 V N -0.041 119.624 119.914 -0.414 0.000 2.407 477 V HA -0.269 3.853 4.120 0.003 0.000 0.248 477 V C 2.543 178.507 176.094 -0.216 0.000 1.055 477 V CA 2.468 64.479 62.300 -0.482 0.000 1.049 477 V CB -1.185 30.237 31.823 -0.669 0.000 0.662 477 V HN 0.625 nan 8.190 nan 0.000 0.455 478 T N 0.307 114.753 114.554 -0.179 0.000 2.622 478 T HA -0.231 4.121 4.350 0.003 0.000 0.266 478 T C 2.033 176.701 174.700 -0.053 0.000 1.047 478 T CA 1.878 63.914 62.100 -0.106 0.000 1.159 478 T CB -0.299 68.496 68.868 -0.122 0.000 0.863 478 T HN 0.488 nan 8.240 nan 0.000 0.422 479 R N 1.177 121.653 120.500 -0.041 0.000 2.091 479 R HA -0.099 4.243 4.340 0.003 0.000 0.238 479 R C 2.389 178.720 176.300 0.051 0.000 1.136 479 R CA 1.528 57.639 56.100 0.018 0.000 0.959 479 R CB -0.496 29.831 30.300 0.045 0.000 0.856 479 R HN 0.348 nan 8.270 nan 0.000 0.437 480 N N 1.022 119.758 118.700 0.060 0.000 2.025 480 N HA -0.122 4.620 4.740 0.003 0.000 0.194 480 N C 1.907 177.446 175.510 0.047 0.000 1.044 480 N CA 1.226 54.307 53.050 0.053 0.000 0.851 480 N CB -0.466 38.150 38.487 0.215 0.000 1.036 480 N HN 0.121 nan 8.380 nan 0.000 0.422 481 L N 0.806 122.085 121.223 0.092 0.000 2.081 481 L HA -0.198 4.144 4.340 0.003 0.000 0.212 481 L C 2.172 179.063 176.870 0.034 0.000 1.080 481 L CA 1.076 55.961 54.840 0.075 0.000 0.754 481 L CB -0.577 41.506 42.059 0.040 0.000 0.893 481 L HN 0.366 nan 8.230 nan 0.000 0.433 482 N N 0.125 118.839 118.700 0.022 0.000 2.120 482 N HA -0.187 4.555 4.740 0.003 0.000 0.188 482 N C 2.037 177.562 175.510 0.026 0.000 1.024 482 N CA 1.049 54.114 53.050 0.024 0.000 0.852 482 N CB 0.132 38.630 38.487 0.019 0.000 1.003 482 N HN 0.258 nan 8.380 nan 0.000 0.424 483 R N 0.752 121.257 120.500 0.009 0.000 2.096 483 R HA -0.058 4.284 4.340 0.003 0.000 0.235 483 R C 2.254 178.548 176.300 -0.010 0.000 1.127 483 R CA 0.603 56.700 56.100 -0.005 0.000 0.968 483 R CB -0.936 29.330 30.300 -0.057 0.000 0.861 483 R HN 0.184 nan 8.270 nan 0.000 0.440 484 V N 1.742 121.641 119.914 -0.024 0.000 2.392 484 V HA -0.240 3.883 4.120 0.003 0.000 0.249 484 V C 2.429 178.536 176.094 0.022 0.000 1.059 484 V CA 1.582 63.870 62.300 -0.020 0.000 1.051 484 V CB -0.486 31.325 31.823 -0.020 0.000 0.658 484 V HN 0.233 nan 8.190 nan 0.000 0.455 485 I N 0.121 120.724 120.570 0.056 0.000 2.194 485 I HA -0.284 3.888 4.170 0.003 0.000 0.246 485 I C 2.259 178.481 176.117 0.175 0.000 1.093 485 I CA 1.841 63.217 61.300 0.127 0.000 1.355 485 I CB -0.469 37.596 38.000 0.108 0.000 1.046 485 I HN 0.369 nan 8.210 nan 0.000 0.413 486 D N 0.371 120.839 120.400 0.113 0.000 2.162 486 D HA -0.062 4.580 4.640 0.003 0.000 0.203 486 D C 2.125 178.498 176.300 0.121 0.000 0.967 486 D CA 0.967 55.038 54.000 0.119 0.000 0.840 486 D CB -0.091 40.756 40.800 0.079 0.000 0.972 486 D HN 0.305 nan 8.370 nan 0.000 0.482 487 R N 0.459 121.007 120.500 0.079 0.000 2.310 487 R HA 0.084 4.426 4.340 0.003 0.000 0.202 487 R C 0.444 176.782 176.300 0.062 0.000 0.933 487 R CA -0.274 55.867 56.100 0.069 0.000 1.054 487 R CB -0.009 30.312 30.300 0.036 0.000 0.985 487 R HN 0.031 nan 8.270 nan 0.000 0.489 488 N N 0.492 119.212 118.700 0.032 0.000 2.525 488 N HA -0.092 4.650 4.740 0.003 0.000 0.271 488 N C -1.201 174.259 175.510 -0.082 0.000 1.194 488 N CA -0.224 52.763 53.050 -0.106 0.000 0.964 488 N CB 0.469 38.742 38.487 -0.358 0.000 1.126 488 N HN 0.031 nan 8.380 nan 0.000 0.452 489 Y N 3.595 123.787 120.300 -0.180 0.000 2.385 489 Y HA 0.335 4.887 4.550 0.003 0.000 0.341 489 Y C -1.281 174.533 175.900 -0.143 0.000 0.965 489 Y CA -0.784 57.276 58.100 -0.065 0.000 1.180 489 Y CB 0.113 38.574 38.460 0.002 0.000 1.139 489 Y HN 0.478 nan 8.280 nan 0.000 0.502 490 Y N 8.363 128.429 120.300 -0.389 0.000 2.304 490 Y HA 0.258 4.810 4.550 0.003 0.000 0.328 490 Y C -1.407 174.161 175.900 -0.552 0.000 1.123 490 Y CA -2.055 55.881 58.100 -0.272 0.000 1.218 490 Y CB 0.864 39.253 38.460 -0.118 0.000 1.207 490 Y HN 0.596 nan 8.280 nan 0.000 0.495 491 P HA -0.036 nan 4.420 nan 0.000 0.227 491 P C -0.579 176.647 177.300 -0.124 0.000 1.161 491 P CA 0.789 63.784 63.100 -0.175 0.000 0.788 491 P CB 0.389 32.002 31.700 -0.145 0.000 0.822 492 V N -4.579 115.296 119.914 -0.066 0.000 3.120 492 V HA 0.480 4.602 4.120 0.003 0.000 0.303 492 V C 1.126 177.211 176.094 -0.016 0.000 1.238 492 V CA -0.849 61.426 62.300 -0.042 0.000 1.008 492 V CB 2.032 33.826 31.823 -0.048 0.000 1.064 492 V HN -0.315 nan 8.190 nan 0.000 0.434 493 E N 1.719 121.902 120.200 -0.028 0.000 2.153 493 E HA -0.161 4.191 4.350 0.003 0.000 0.194 493 E C 1.497 178.071 176.600 -0.043 0.000 0.988 493 E CA 2.251 58.628 56.400 -0.039 0.000 0.811 493 E CB -0.067 29.616 29.700 -0.028 0.000 0.746 493 E HN 0.900 nan 8.360 nan 0.000 0.466 494 E N -0.292 119.897 120.200 -0.017 0.000 2.274 494 E HA 0.007 4.359 4.350 0.003 0.000 0.194 494 E C 1.769 178.374 176.600 0.008 0.000 0.996 494 E CA 1.002 57.398 56.400 -0.007 0.000 0.840 494 E CB -0.174 29.526 29.700 0.000 0.000 0.772 494 E HN 0.379 nan 8.360 nan 0.000 0.491 495 A N 1.038 123.884 122.820 0.044 0.000 1.874 495 A HA -0.080 4.242 4.320 0.003 0.000 0.214 495 A C 2.123 179.613 177.584 -0.157 0.000 1.189 495 A CA 1.076 53.187 52.037 0.122 0.000 0.615 495 A CB -0.263 18.982 19.000 0.407 0.000 0.830 495 A HN 0.066 nan 8.150 nan 0.000 0.443 496 R N 0.086 120.360 120.500 -0.377 0.000 2.083 496 R HA -0.193 4.149 4.340 0.003 0.000 0.237 496 R C 2.243 178.293 176.300 -0.417 0.000 1.137 496 R CA 2.060 57.689 56.100 -0.785 0.000 0.951 496 R CB -0.308 29.691 30.300 -0.501 0.000 0.851 496 R HN 0.529 nan 8.270 nan 0.000 0.434 497 K N 0.010 120.279 120.400 -0.219 0.000 2.020 497 K HA -0.183 4.139 4.320 0.003 0.000 0.212 497 K C 2.144 178.652 176.600 -0.153 0.000 1.050 497 K CA 2.183 58.385 56.287 -0.142 0.000 0.929 497 K CB -0.385 32.075 32.500 -0.067 0.000 0.714 497 K HN 0.109 nan 8.250 nan 0.000 0.443 498 S N 0.022 115.662 115.700 -0.100 0.000 2.368 498 S HA -0.158 4.314 4.470 0.003 0.000 0.225 498 S C 1.867 176.407 174.600 -0.100 0.000 1.030 498 S CA 1.739 59.919 58.200 -0.033 0.000 0.999 498 S CB -0.414 62.830 63.200 0.073 0.000 0.844 498 S HN 0.396 nan 8.310 nan 0.000 0.459 499 N N 0.428 119.051 118.700 -0.129 0.000 2.207 499 N HA 0.114 4.856 4.740 0.003 0.000 0.182 499 N C 1.676 177.117 175.510 -0.114 0.000 1.020 499 N CA 1.168 54.172 53.050 -0.077 0.000 0.858 499 N CB -0.286 38.196 38.487 -0.009 0.000 0.991 499 N HN 0.334 nan 8.380 nan 0.000 0.427 500 M N 0.133 119.624 119.600 -0.182 0.000 2.296 500 M HA 0.021 4.503 4.480 0.003 0.000 0.265 500 M C 1.797 178.026 176.300 -0.118 0.000 1.064 500 M CA 0.933 56.161 55.300 -0.121 0.000 1.109 500 M CB -0.747 31.777 32.600 -0.126 0.000 1.396 500 M HN 0.130 nan 8.290 nan 0.000 0.430 501 R N -0.746 119.601 120.500 -0.256 0.000 2.062 501 R HA -0.073 4.269 4.340 0.003 0.000 0.226 501 R C 1.792 177.956 176.300 -0.227 0.000 1.125 501 R CA 1.047 56.941 56.100 -0.343 0.000 0.966 501 R CB 0.023 29.947 30.300 -0.627 0.000 0.861 501 R HN 0.494 nan 8.270 nan 0.000 0.433 502 H N -0.366 118.750 119.070 0.076 0.000 2.885 502 H HA 0.246 4.804 4.556 0.004 0.000 0.260 502 H C -0.057 175.131 175.328 -0.235 0.000 0.985 502 H CA -0.072 55.947 56.048 -0.048 0.000 1.210 502 H CB 0.372 30.103 29.762 -0.053 0.000 1.466 502 H HN 0.043 nan 8.280 nan 0.000 0.493 503 R N 1.045 121.533 120.500 -0.020 0.000 3.109 503 R HA -0.122 4.220 4.340 0.003 0.000 0.241 503 R C -2.547 173.713 176.300 -0.067 0.000 0.882 503 R CA 0.077 56.163 56.100 -0.025 0.000 0.604 503 R CB -1.879 28.427 30.300 0.010 0.000 1.040 503 R HN 0.359 nan 8.270 nan 0.000 0.480 504 P HA 0.267 nan 4.420 nan 0.000 0.274 504 P C 0.039 177.330 177.300 -0.015 0.000 1.231 504 P CA -0.076 62.999 63.100 -0.042 0.000 0.790 504 P CB 1.029 32.718 31.700 -0.019 0.000 0.951 505 I N 0.733 121.298 120.570 -0.008 0.000 3.074 505 I HA 0.626 4.798 4.170 0.003 0.000 0.310 505 I C -0.991 175.133 176.117 0.012 0.000 1.153 505 I CA -0.941 60.361 61.300 0.003 0.000 0.993 505 I CB 2.268 40.270 38.000 0.003 0.000 1.237 505 I HN 0.363 nan 8.210 nan 0.000 0.443 506 A N 5.527 128.354 122.820 0.011 0.000 2.522 506 A HA 0.742 5.064 4.320 0.003 0.000 0.285 506 A C -1.527 176.069 177.584 0.020 0.000 1.198 506 A CA -0.282 51.769 52.037 0.023 0.000 0.742 506 A CB 0.421 19.433 19.000 0.020 0.000 1.176 506 A HN 0.452 nan 8.150 nan 0.000 0.444 507 L N 1.795 123.036 121.223 0.029 0.000 2.360 507 L HA 0.889 5.231 4.340 0.003 0.000 0.271 507 L C 0.979 177.893 176.870 0.074 0.000 1.057 507 L CA 0.546 55.396 54.840 0.017 0.000 0.803 507 L CB 1.902 43.954 42.059 -0.011 0.000 1.207 507 L HN 0.856 nan 8.230 nan 0.000 0.445 508 G N 0.274 109.119 108.800 0.075 0.000 2.753 508 G HA2 0.710 4.672 3.960 0.003 0.000 0.303 508 G HA3 0.710 4.672 3.960 0.003 0.000 0.303 508 G C -1.595 173.371 174.900 0.110 0.000 1.242 508 G CA 0.095 45.289 45.100 0.156 0.000 0.810 508 G HN 0.768 nan 8.290 nan 0.000 0.515 509 V N -2.276 117.744 119.914 0.177 0.000 3.147 509 V HA 0.901 5.023 4.120 0.003 0.000 0.306 509 V C -1.173 175.001 176.094 0.133 0.000 1.209 509 V CA -0.765 61.603 62.300 0.114 0.000 1.023 509 V CB 1.267 33.122 31.823 0.053 0.000 1.059 509 V HN 1.302 nan 8.190 nan 0.000 0.435 510 Q N 1.115 120.959 119.800 0.074 0.000 2.495 510 Q HA 0.761 5.103 4.340 0.003 0.000 0.287 510 Q C 0.366 176.354 176.000 -0.020 0.000 1.078 510 Q CA -0.688 55.152 55.803 0.061 0.000 0.793 510 Q CB 1.874 30.673 28.738 0.102 0.000 1.459 510 Q HN 2.523 nan 8.270 nan 0.000 0.422 511 G N 0.814 109.614 108.800 0.000 0.000 2.314 511 G HA2 -0.255 3.707 3.960 0.003 0.000 0.292 511 G HA3 -0.255 3.707 3.960 0.003 0.000 0.292 511 G C 0.114 174.907 174.900 -0.178 0.000 1.059 511 G CA 0.503 45.551 45.100 -0.085 0.000 0.982 511 G HN 0.609 nan 8.290 nan 0.000 0.505 512 L N -0.446 120.690 121.223 -0.144 0.000 2.005 512 L HA 0.019 4.361 4.340 0.003 0.000 0.207 512 L C 3.100 179.664 176.870 -0.509 0.000 1.072 512 L CA 2.390 56.996 54.840 -0.391 0.000 0.744 512 L CB -0.745 41.182 42.059 -0.220 0.000 0.895 512 L HN 0.549 nan 8.230 nan 0.000 0.433 513 A N 0.008 122.784 122.820 -0.074 0.000 1.940 513 A HA -0.294 4.028 4.320 0.003 0.000 0.219 513 A C 1.669 179.301 177.584 0.080 0.000 1.176 513 A CA 2.283 54.421 52.037 0.168 0.000 0.631 513 A CB -0.761 18.407 19.000 0.280 0.000 0.814 513 A HN 0.560 nan 8.150 nan 0.000 0.446 514 D N -0.691 119.726 120.400 0.027 0.000 2.078 514 D HA -0.092 4.550 4.640 0.003 0.000 0.193 514 D C 2.017 178.200 176.300 -0.194 0.000 0.990 514 D CA 1.895 55.879 54.000 -0.027 0.000 0.827 514 D CB -0.671 40.194 40.800 0.108 0.000 0.975 514 D HN 0.377 nan 8.370 nan 0.000 0.451 515 T N 0.685 115.103 114.554 -0.226 0.000 2.653 515 T HA -0.210 4.142 4.350 0.003 0.000 0.268 515 T C 1.605 176.262 174.700 -0.071 0.000 1.035 515 T CA 1.031 63.015 62.100 -0.193 0.000 1.154 515 T CB -0.494 68.201 68.868 -0.289 0.000 0.862 515 T HN 0.029 nan 8.240 nan 0.000 0.441 516 F N 1.023 120.879 119.950 -0.158 0.000 2.069 516 F HA 0.011 4.540 4.527 0.003 0.000 0.298 516 F C 2.479 178.179 175.800 -0.166 0.000 1.113 516 F CA 0.617 58.518 58.000 -0.164 0.000 1.214 516 F CB -1.129 37.777 39.000 -0.157 0.000 0.978 516 F HN 0.164 nan 8.300 nan 0.000 0.474 517 M N -1.099 118.510 119.600 0.015 0.000 2.086 517 M HA -0.202 4.280 4.480 0.003 0.000 0.261 517 M C 2.168 178.334 176.300 -0.223 0.000 1.067 517 M CA 1.185 56.398 55.300 -0.144 0.000 1.116 517 M CB -0.621 31.900 32.600 -0.132 0.000 1.348 517 M HN 0.051 nan 8.290 nan 0.000 0.407 518 L N 0.263 121.282 121.223 -0.340 0.000 2.079 518 L HA -0.139 4.203 4.340 0.003 0.000 0.210 518 L C 1.966 178.776 176.870 -0.100 0.000 1.081 518 L CA 1.764 56.450 54.840 -0.256 0.000 0.752 518 L CB -0.808 41.100 42.059 -0.251 0.000 0.896 518 L HN 0.334 nan 8.230 nan 0.000 0.433 519 L N -0.796 120.392 121.223 -0.059 0.000 2.612 519 L HA 0.079 4.421 4.340 0.003 0.000 0.230 519 L C 0.485 177.338 176.870 -0.028 0.000 1.140 519 L CA -0.075 54.755 54.840 -0.017 0.000 0.896 519 L CB -0.050 42.020 42.059 0.017 0.000 1.065 519 L HN 0.283 nan 8.230 nan 0.000 0.447 520 R N 0.180 120.650 120.500 -0.051 0.000 3.531 520 R HA -0.143 4.199 4.340 0.003 0.000 0.280 520 R C -0.751 175.501 176.300 -0.080 0.000 1.130 520 R CA 0.614 56.678 56.100 -0.060 0.000 0.757 520 R CB -2.448 27.835 30.300 -0.029 0.000 1.218 520 R HN 0.312 nan 8.270 nan 0.000 0.454 521 L N 0.929 122.093 121.223 -0.099 0.000 2.319 521 L HA 0.453 4.795 4.340 0.003 0.000 0.281 521 L C -2.139 174.614 176.870 -0.195 0.000 1.005 521 L CA -2.181 52.562 54.840 -0.160 0.000 0.828 521 L CB 1.876 43.805 42.059 -0.217 0.000 1.227 521 L HN -0.281 nan 8.230 nan 0.000 0.415 522 P HA 0.031 nan 4.420 nan 0.000 0.268 522 P C 0.510 177.705 177.300 -0.175 0.000 1.204 522 P CA -0.200 62.833 63.100 -0.112 0.000 0.768 522 P CB 0.546 32.204 31.700 -0.070 0.000 0.842 523 F N 2.992 122.836 119.950 -0.177 0.000 2.154 523 F HA -0.246 4.283 4.527 0.003 0.000 0.301 523 F C 1.359 177.041 175.800 -0.197 0.000 1.087 523 F CA 2.157 60.047 58.000 -0.183 0.000 1.274 523 F CB -0.221 38.825 39.000 0.077 0.000 1.009 523 F HN 0.322 nan 8.300 nan 0.000 0.485 524 D N -0.961 119.505 120.400 0.110 0.000 2.325 524 D HA 0.069 4.711 4.640 0.003 0.000 0.225 524 D C 0.588 176.868 176.300 -0.035 0.000 1.096 524 D CA 0.358 54.397 54.000 0.064 0.000 0.844 524 D CB -1.084 39.772 40.800 0.094 0.000 0.925 524 D HN 0.195 nan 8.370 nan 0.000 0.513 525 S N -0.265 115.360 115.700 -0.125 0.000 2.580 525 S HA 0.140 4.612 4.470 0.003 0.000 0.274 525 S C 1.180 175.698 174.600 -0.137 0.000 1.329 525 S CA -0.612 57.512 58.200 -0.126 0.000 1.036 525 S CB 2.203 65.305 63.200 -0.163 0.000 0.919 525 S HN -0.030 nan 8.310 nan 0.000 0.515 526 E N 1.536 121.684 120.200 -0.087 0.000 2.209 526 E HA -0.189 4.163 4.350 0.003 0.000 0.196 526 E C 1.349 177.887 176.600 -0.103 0.000 0.993 526 E CA 1.817 58.172 56.400 -0.074 0.000 0.819 526 E CB -0.372 29.305 29.700 -0.039 0.000 0.745 526 E HN 0.825 nan 8.360 nan 0.000 0.477 527 E N 0.108 120.232 120.200 -0.126 0.000 2.028 527 E HA -0.006 4.346 4.350 0.003 0.000 0.191 527 E C 2.037 178.508 176.600 -0.214 0.000 0.988 527 E CA 1.451 57.771 56.400 -0.134 0.000 0.799 527 E CB -0.564 29.069 29.700 -0.113 0.000 0.755 527 E HN 0.375 nan 8.360 nan 0.000 0.447 528 A N 1.160 123.748 122.820 -0.387 0.000 1.978 528 A HA -0.255 4.067 4.320 0.003 0.000 0.220 528 A C 2.131 179.452 177.584 -0.438 0.000 1.170 528 A CA 1.842 53.432 52.037 -0.745 0.000 0.636 528 A CB -0.520 17.662 19.000 -1.364 0.000 0.810 528 A HN 0.128 nan 8.150 nan 0.000 0.448 529 R N -0.542 119.800 120.500 -0.263 0.000 2.075 529 R HA -0.018 4.324 4.340 0.003 0.000 0.232 529 R C 2.072 178.310 176.300 -0.103 0.000 1.126 529 R CA 1.217 57.237 56.100 -0.133 0.000 0.963 529 R CB -0.359 29.892 30.300 -0.083 0.000 0.858 529 R HN 0.495 nan 8.270 nan 0.000 0.435 530 L N 1.127 122.277 121.223 -0.121 0.000 2.012 530 L HA -0.202 4.140 4.340 0.003 0.000 0.210 530 L C 2.336 179.115 176.870 -0.153 0.000 1.073 530 L CA 1.444 56.191 54.840 -0.155 0.000 0.748 530 L CB -0.563 41.426 42.059 -0.117 0.000 0.891 530 L HN 0.323 nan 8.230 nan 0.000 0.431 531 L N 0.689 121.870 121.223 -0.070 0.000 2.012 531 L HA -0.263 4.079 4.340 0.003 0.000 0.210 531 L C 2.206 179.117 176.870 0.068 0.000 1.073 531 L CA 2.005 56.859 54.840 0.023 0.000 0.748 531 L CB -1.035 41.064 42.059 0.067 0.000 0.891 531 L HN 0.337 nan 8.230 nan 0.000 0.431 532 N N -0.040 118.741 118.700 0.134 0.000 2.021 532 N HA -0.260 4.482 4.740 0.003 0.000 0.198 532 N C 1.882 177.516 175.510 0.207 0.000 1.041 532 N CA 2.442 55.626 53.050 0.222 0.000 0.862 532 N CB -0.387 38.206 38.487 0.178 0.000 1.048 532 N HN 0.466 nan 8.380 nan 0.000 0.427 533 I N 0.293 120.894 120.570 0.053 0.000 2.194 533 I HA -0.351 3.821 4.170 0.003 0.000 0.246 533 I C 2.375 178.447 176.117 -0.075 0.000 1.093 533 I CA 1.410 62.730 61.300 0.032 0.000 1.355 533 I CB -0.330 37.613 38.000 -0.095 0.000 1.046 533 I HN 0.386 nan 8.210 nan 0.000 0.413 534 Q N 0.323 120.018 119.800 -0.175 0.000 2.046 534 Q HA -0.162 4.180 4.340 0.003 0.000 0.200 534 Q C 2.392 178.408 176.000 0.026 0.000 0.975 534 Q CA 1.476 57.155 55.803 -0.207 0.000 0.836 534 Q CB -0.058 28.511 28.738 -0.282 0.000 0.896 534 Q HN 0.517 nan 8.270 nan 0.000 0.428 535 I N -0.097 120.539 120.570 0.111 0.000 2.163 535 I HA -0.292 3.880 4.170 0.003 0.000 0.243 535 I C 1.858 177.896 176.117 -0.131 0.000 1.085 535 I CA 1.407 62.715 61.300 0.013 0.000 1.347 535 I CB -0.201 37.671 38.000 -0.214 0.000 1.044 535 I HN 0.153 nan 8.210 nan 0.000 0.408 536 F N 0.717 120.627 119.950 -0.067 0.000 2.206 536 F HA -0.185 4.345 4.527 0.004 0.000 0.298 536 F C 2.608 178.286 175.800 -0.204 0.000 1.090 536 F CA 1.554 59.508 58.000 -0.076 0.000 1.323 536 F CB -0.456 38.535 39.000 -0.016 0.000 1.028 536 F HN 0.110 nan 8.300 nan 0.000 0.492 537 E N 0.065 119.975 120.200 -0.484 0.000 2.070 537 E HA -0.304 4.048 4.350 0.003 0.000 0.197 537 E C 2.280 178.872 176.600 -0.014 0.000 1.004 537 E CA 2.029 58.011 56.400 -0.697 0.000 0.805 537 E CB -0.358 28.929 29.700 -0.689 0.000 0.744 537 E HN 0.349 nan 8.360 nan 0.000 0.451 538 T N -0.270 114.278 114.554 -0.010 0.000 2.788 538 T HA -0.133 4.219 4.350 0.003 0.000 0.268 538 T C 1.958 176.554 174.700 -0.172 0.000 1.044 538 T CA 1.566 63.597 62.100 -0.115 0.000 1.139 538 T CB -0.360 68.615 68.868 0.178 0.000 0.867 538 T HN 0.262 nan 8.240 nan 0.000 0.454 539 I N -0.394 120.118 120.570 -0.096 0.000 2.252 539 I HA -0.041 4.131 4.170 0.003 0.000 0.245 539 I C 2.352 178.491 176.117 0.036 0.000 1.102 539 I CA 1.402 62.638 61.300 -0.106 0.000 1.385 539 I CB -0.529 37.396 38.000 -0.126 0.000 1.064 539 I HN 0.242 nan 8.210 nan 0.000 0.414 540 Y N 1.215 121.562 120.300 0.078 0.000 2.114 540 Y HA -0.337 4.215 4.550 0.004 0.000 0.284 540 Y C 2.851 178.878 175.900 0.212 0.000 1.143 540 Y CA 1.963 60.204 58.100 0.236 0.000 1.135 540 Y CB -0.899 37.852 38.460 0.485 0.000 0.980 540 Y HN 0.223 nan 8.280 nan 0.000 0.499 541 H N 0.197 119.277 119.070 0.017 0.000 2.319 541 H HA -0.186 4.372 4.556 0.003 0.000 0.299 541 H C 2.127 177.144 175.328 -0.520 0.000 1.092 541 H CA 1.874 57.608 56.048 -0.522 0.000 1.302 541 H CB -0.486 28.757 29.762 -0.865 0.000 1.373 541 H HN 0.443 nan 8.280 nan 0.000 0.497 542 A N 0.555 123.096 122.820 -0.465 0.000 1.873 542 A HA -0.221 4.101 4.320 0.003 0.000 0.218 542 A C 2.842 180.125 177.584 -0.501 0.000 1.193 542 A CA 2.879 54.396 52.037 -0.867 0.000 0.629 542 A CB -1.037 17.333 19.000 -1.050 0.000 0.826 542 A HN 0.684 nan 8.150 nan 0.000 0.447 543 S N -1.438 114.071 115.700 -0.319 0.000 2.453 543 S HA -0.048 4.424 4.470 0.003 0.000 0.231 543 S C 1.847 176.335 174.600 -0.188 0.000 1.005 543 S CA 1.427 59.506 58.200 -0.202 0.000 0.949 543 S CB -0.308 62.842 63.200 -0.083 0.000 0.774 543 S HN 0.368 nan 8.310 nan 0.000 0.510 544 M N 1.508 120.947 119.600 -0.269 0.000 2.288 544 M HA 0.115 4.597 4.480 0.003 0.000 0.266 544 M C 2.377 178.530 176.300 -0.245 0.000 1.072 544 M CA 1.308 56.456 55.300 -0.253 0.000 1.132 544 M CB -0.981 31.394 32.600 -0.374 0.000 1.386 544 M HN 0.620 nan 8.290 nan 0.000 0.432 545 E N 0.440 120.437 120.200 -0.339 0.000 2.047 545 E HA -0.125 4.227 4.350 0.003 0.000 0.191 545 E C 1.951 178.449 176.600 -0.170 0.000 0.987 545 E CA 1.262 57.506 56.400 -0.260 0.000 0.799 545 E CB 0.119 29.658 29.700 -0.267 0.000 0.752 545 E HN 0.367 nan 8.360 nan 0.000 0.449 546 A N 0.625 123.333 122.820 -0.186 0.000 1.902 546 A HA -0.163 4.159 4.320 0.003 0.000 0.217 546 A C 2.355 179.879 177.584 -0.101 0.000 1.181 546 A CA 1.791 53.745 52.037 -0.138 0.000 0.623 546 A CB -0.829 18.077 19.000 -0.157 0.000 0.818 546 A HN 0.345 nan 8.150 nan 0.000 0.443 547 S N -1.470 114.172 115.700 -0.097 0.000 2.399 547 S HA -0.189 4.283 4.470 0.003 0.000 0.231 547 S C 1.994 176.556 174.600 -0.063 0.000 1.022 547 S CA 1.387 59.552 58.200 -0.058 0.000 0.983 547 S CB -0.858 62.323 63.200 -0.031 0.000 0.803 547 S HN 0.698 nan 8.310 nan 0.000 0.480 548 C N 1.522 120.773 119.300 -0.082 0.000 2.432 548 C HA -0.009 4.453 4.460 0.003 0.000 0.277 548 C C 2.440 177.375 174.990 -0.092 0.000 1.249 548 C CA 1.346 60.316 59.018 -0.079 0.000 1.725 548 C CB -1.505 26.195 27.740 -0.066 0.000 2.028 548 C HN 0.704 nan 8.230 nan 0.000 0.477 549 E N 0.220 120.364 120.200 -0.092 0.000 2.085 549 E HA -0.223 4.130 4.350 0.003 0.000 0.194 549 E C 2.078 178.622 176.600 -0.093 0.000 0.994 549 E CA 1.451 57.791 56.400 -0.100 0.000 0.801 549 E CB -0.224 29.428 29.700 -0.079 0.000 0.743 549 E HN 0.656 nan 8.360 nan 0.000 0.453 550 L N 0.401 121.582 121.223 -0.070 0.000 2.017 550 L HA -0.183 4.159 4.340 0.003 0.000 0.208 550 L C 2.600 179.436 176.870 -0.057 0.000 1.073 550 L CA 0.983 55.793 54.840 -0.050 0.000 0.745 550 L CB -0.506 41.536 42.059 -0.027 0.000 0.894 550 L HN 0.167 nan 8.230 nan 0.000 0.432 551 A N -0.591 122.185 122.820 -0.072 0.000 1.986 551 A HA -0.282 4.040 4.320 0.003 0.000 0.220 551 A C 2.194 179.719 177.584 -0.098 0.000 1.171 551 A CA 1.737 53.719 52.037 -0.092 0.000 0.640 551 A CB -0.486 18.422 19.000 -0.153 0.000 0.811 551 A HN 0.510 nan 8.150 nan 0.000 0.451 552 Q N -0.813 118.906 119.800 -0.136 0.000 2.167 552 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 552 Q C 1.930 177.855 176.000 -0.125 0.000 0.970 552 Q CA 1.585 57.268 55.803 -0.200 0.000 0.855 552 Q CB -0.055 28.478 28.738 -0.342 0.000 0.911 552 Q HN 0.707 nan 8.270 nan 0.000 0.438 553 K N -0.131 120.217 120.400 -0.087 0.000 2.128 553 K HA -0.020 4.302 4.320 0.003 0.000 0.202 553 K C 0.716 177.296 176.600 -0.034 0.000 1.050 553 K CA 0.959 57.214 56.287 -0.055 0.000 0.966 553 K CB 0.440 32.915 32.500 -0.042 0.000 0.759 553 K HN 0.045 nan 8.250 nan 0.000 0.454 554 D N -0.169 120.214 120.400 -0.028 0.000 2.431 554 D HA 0.157 4.799 4.640 0.003 0.000 0.213 554 D C 0.281 176.575 176.300 -0.010 0.000 1.130 554 D CA 0.291 54.284 54.000 -0.011 0.000 0.834 554 D CB 0.997 41.799 40.800 0.002 0.000 0.985 554 D HN 0.284 nan 8.370 nan 0.000 0.504 555 G N 2.201 110.985 108.800 -0.027 0.000 2.733 555 G HA2 -0.175 3.787 3.960 0.003 0.000 0.686 555 G HA3 -0.175 3.787 3.960 0.003 0.000 0.686 555 G C -2.861 172.006 174.900 -0.056 0.000 1.373 555 G CA -1.182 43.898 45.100 -0.034 0.000 0.838 555 G HN -0.074 nan 8.290 nan 0.000 0.588 556 P HA 0.365 nan 4.420 nan 0.000 0.271 556 P C 0.200 177.462 177.300 -0.064 0.000 1.244 556 P CA -0.167 62.807 63.100 -0.208 0.000 0.793 556 P CB 0.110 31.563 31.700 -0.411 0.000 0.984 557 Y N -1.707 118.605 120.300 0.020 0.000 2.426 557 Y HA 0.171 4.723 4.550 0.003 0.000 0.344 557 Y C 1.704 177.672 175.900 0.114 0.000 1.256 557 Y CA -0.298 57.844 58.100 0.072 0.000 1.451 557 Y CB -0.387 38.133 38.460 0.101 0.000 1.342 557 Y HN 0.449 nan 8.280 nan 0.000 0.600 558 E N 0.470 120.780 120.200 0.184 0.000 2.147 558 E HA -0.198 4.154 4.350 0.003 0.000 0.199 558 E C 1.256 177.908 176.600 0.087 0.000 1.005 558 E CA 2.123 58.583 56.400 0.100 0.000 0.810 558 E CB -0.100 29.652 29.700 0.087 0.000 0.736 558 E HN 0.875 nan 8.360 nan 0.000 0.460 559 T N -2.453 112.225 114.554 0.207 0.000 3.176 559 T HA 0.095 4.447 4.350 0.003 0.000 0.263 559 T C 1.085 175.773 174.700 -0.019 0.000 1.021 559 T CA -0.539 61.676 62.100 0.191 0.000 0.905 559 T CB -0.319 68.789 68.868 0.401 0.000 1.057 559 T HN 0.126 nan 8.240 nan 0.000 0.558 560 F N 2.307 121.812 119.950 -0.742 0.000 2.091 560 F HA -0.009 4.520 4.527 0.004 0.000 0.299 560 F C 1.169 176.822 175.800 -0.245 0.000 1.103 560 F CA 0.923 58.463 58.000 -0.767 0.000 1.228 560 F CB -0.252 38.248 39.000 -0.834 0.000 0.984 560 F HN 0.193 nan 8.300 nan 0.000 0.477 561 Q N 0.202 119.832 119.800 -0.282 0.000 2.274 561 Q HA 0.243 4.585 4.340 0.003 0.000 0.280 561 Q C 0.960 176.815 176.000 -0.243 0.000 1.047 561 Q CA 0.775 56.399 55.803 -0.298 0.000 0.907 561 Q CB 0.449 29.123 28.738 -0.108 0.000 1.171 561 Q HN 0.675 nan 8.270 nan 0.000 0.381 562 G N 1.734 110.372 108.800 -0.271 0.000 2.213 562 G HA2 -0.285 3.678 3.960 0.003 0.000 0.236 562 G HA3 -0.285 3.678 3.960 0.003 0.000 0.236 562 G C 0.142 174.936 174.900 -0.176 0.000 0.991 562 G CA 0.104 45.099 45.100 -0.176 0.000 0.629 562 G HN 0.707 nan 8.290 nan 0.000 0.517 563 S N 1.138 116.685 115.700 -0.255 0.000 2.580 563 S HA 0.573 5.045 4.470 0.003 0.000 0.274 563 S C -0.589 173.924 174.600 -0.145 0.000 1.329 563 S CA -0.535 57.570 58.200 -0.158 0.000 1.036 563 S CB 2.095 65.236 63.200 -0.098 0.000 0.919 563 S HN 0.069 nan 8.310 nan 0.000 0.515 564 P HA -0.263 nan 4.420 nan 0.000 0.218 564 P C 1.535 178.812 177.300 -0.038 0.000 1.154 564 P CA 2.250 65.321 63.100 -0.049 0.000 0.872 564 P CB -0.349 31.336 31.700 -0.026 0.000 0.790 565 A N 0.470 123.291 122.820 0.002 0.000 1.908 565 A HA -0.202 4.120 4.320 0.003 0.000 0.218 565 A C 2.440 180.045 177.584 0.034 0.000 1.181 565 A CA 2.677 54.768 52.037 0.089 0.000 0.627 565 A CB -1.614 17.547 19.000 0.268 0.000 0.818 565 A HN 0.398 nan 8.150 nan 0.000 0.445 566 S N -1.204 114.335 115.700 -0.268 0.000 2.507 566 S HA -0.085 4.387 4.470 0.003 0.000 0.235 566 S C 1.321 175.829 174.600 -0.155 0.000 0.988 566 S CA 1.060 58.995 58.200 -0.443 0.000 0.944 566 S CB -0.153 62.412 63.200 -1.058 0.000 0.762 566 S HN 0.538 nan 8.310 nan 0.000 0.526 567 Q N 0.461 120.197 119.800 -0.106 0.000 2.280 567 Q HA 0.314 4.656 4.340 0.003 0.000 0.201 567 Q C 1.401 177.395 176.000 -0.010 0.000 0.890 567 Q CA 0.558 56.328 55.803 -0.054 0.000 0.947 567 Q CB 0.130 28.831 28.738 -0.062 0.000 1.081 567 Q HN 0.755 nan 8.270 nan 0.000 0.502 568 G N 1.441 110.252 108.800 0.018 0.000 2.179 568 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 568 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 568 G C 0.275 175.182 174.900 0.012 0.000 0.977 568 G CA -0.013 45.111 45.100 0.041 0.000 0.641 568 G HN 0.391 nan 8.290 nan 0.000 0.533 569 I N 2.389 122.950 120.570 -0.015 0.000 2.269 569 I HA 0.328 4.500 4.170 0.003 0.000 0.293 569 I C 1.142 177.211 176.117 -0.079 0.000 1.106 569 I CA -0.483 60.786 61.300 -0.051 0.000 1.248 569 I CB 0.190 38.164 38.000 -0.043 0.000 1.444 569 I HN 0.041 nan 8.210 nan 0.000 0.497 570 L N 4.264 125.371 121.223 -0.193 0.000 2.567 570 L HA 0.202 4.544 4.340 0.003 0.000 0.238 570 L C 1.626 178.304 176.870 -0.319 0.000 1.168 570 L CA -0.506 54.188 54.840 -0.243 0.000 0.817 570 L CB 0.288 42.100 42.059 -0.411 0.000 1.409 570 L HN 0.427 nan 8.230 nan 0.000 0.502 571 Q N 0.972 120.658 119.800 -0.189 0.000 1.998 571 Q HA -0.252 4.090 4.340 0.003 0.000 0.209 571 Q C 1.720 177.664 176.000 -0.093 0.000 1.002 571 Q CA 2.617 58.337 55.803 -0.139 0.000 0.858 571 Q CB -0.543 28.023 28.738 -0.285 0.000 0.932 571 Q HN 0.580 nan 8.270 nan 0.000 0.416 572 F N -0.738 119.171 119.950 -0.069 0.000 2.269 572 F HA -0.021 4.508 4.527 0.003 0.000 0.301 572 F C 1.534 177.339 175.800 0.008 0.000 1.082 572 F CA 1.037 58.954 58.000 -0.138 0.000 1.360 572 F CB -0.625 38.142 39.000 -0.388 0.000 1.041 572 F HN 0.022 nan 8.300 nan 0.000 0.512 573 D N 1.582 121.902 120.400 -0.134 0.000 2.123 573 D HA -0.180 4.462 4.640 0.003 0.000 0.196 573 D C 2.120 178.440 176.300 0.033 0.000 0.992 573 D CA 1.829 55.832 54.000 0.005 0.000 0.833 573 D CB -0.390 40.345 40.800 -0.107 0.000 0.954 573 D HN 0.447 nan 8.370 nan 0.000 0.455 574 M N -1.145 118.460 119.600 0.009 0.000 2.700 574 M HA -0.082 4.400 4.480 0.003 0.000 0.249 574 M C 0.823 177.079 176.300 -0.074 0.000 1.082 574 M CA 0.716 55.994 55.300 -0.036 0.000 1.077 574 M CB -0.135 32.415 32.600 -0.084 0.000 1.477 574 M HN 0.066 nan 8.290 nan 0.000 0.529 575 W N 0.376 121.624 121.300 -0.087 0.000 3.239 575 W HA 0.166 4.828 4.660 0.003 0.000 0.348 575 W C -0.068 176.412 176.519 -0.064 0.000 1.183 575 W CA -0.553 56.739 57.345 -0.087 0.000 1.819 575 W CB -0.003 29.393 29.460 -0.107 0.000 1.091 575 W HN 0.217 nan 8.180 nan 0.000 0.629 576 D N 1.482 121.959 120.400 0.129 0.000 2.735 576 D HA -0.213 4.429 4.640 0.003 0.000 0.235 576 D C -0.003 176.351 176.300 0.090 0.000 1.175 576 D CA 0.964 55.012 54.000 0.079 0.000 0.683 576 D CB -1.117 39.698 40.800 0.026 0.000 1.008 576 D HN 0.344 nan 8.370 nan 0.000 0.416 577 Q N -0.502 119.371 119.800 0.122 0.000 2.456 577 Q HA 0.394 4.736 4.340 0.003 0.000 0.283 577 Q C -0.307 175.723 176.000 0.051 0.000 1.084 577 Q CA -0.997 54.843 55.803 0.062 0.000 0.801 577 Q CB 2.285 31.035 28.738 0.019 0.000 1.434 577 Q HN -0.105 nan 8.270 nan 0.000 0.419 578 K N 2.084 122.457 120.400 -0.044 0.000 2.138 578 K HA 0.479 4.801 4.320 0.003 0.000 0.263 578 K C -2.309 174.093 176.600 -0.329 0.000 0.965 578 K CA -1.815 54.394 56.287 -0.130 0.000 0.868 578 K CB 0.927 33.388 32.500 -0.065 0.000 1.083 578 K HN 0.443 nan 8.250 nan 0.000 0.443 579 P HA -0.006 nan 4.420 nan 0.000 0.272 579 P C 0.612 177.855 177.300 -0.095 0.000 1.230 579 P CA -0.183 62.500 63.100 -0.694 0.000 0.788 579 P CB 0.466 31.389 31.700 -1.294 0.000 0.949 580 Y N 1.532 121.856 120.300 0.039 0.000 2.193 580 Y HA -0.164 4.388 4.550 0.003 0.000 0.285 580 Y C 1.788 177.703 175.900 0.026 0.000 1.166 580 Y CA 2.565 60.690 58.100 0.041 0.000 1.181 580 Y CB -0.515 37.982 38.460 0.061 0.000 0.976 580 Y HN 0.681 nan 8.280 nan 0.000 0.520 581 G N -0.407 108.447 108.800 0.090 0.000 2.179 581 G HA2 -0.353 3.609 3.960 0.003 0.000 0.220 581 G HA3 -0.353 3.609 3.960 0.003 0.000 0.220 581 G C 0.995 175.851 174.900 -0.074 0.000 0.990 581 G CA 0.340 45.442 45.100 0.004 0.000 0.646 581 G HN 0.484 nan 8.290 nan 0.000 0.517 582 M N -0.934 118.663 119.600 -0.005 0.000 2.279 582 M HA 0.197 4.680 4.480 0.003 0.000 0.264 582 M C 0.719 176.653 176.300 -0.611 0.000 1.062 582 M CA 1.389 56.545 55.300 -0.240 0.000 1.099 582 M CB -0.044 32.475 32.600 -0.136 0.000 1.394 582 M HN 0.347 nan 8.290 nan 0.000 0.426 583 W N -0.556 120.595 121.300 -0.247 0.000 2.850 583 W HA 0.322 4.984 4.660 0.003 0.000 0.349 583 W C -0.680 175.578 176.519 -0.435 0.000 1.133 583 W CA -0.768 56.243 57.345 -0.556 0.000 1.117 583 W CB 0.415 29.167 29.460 -1.179 0.000 1.442 583 W HN -0.151 nan 8.180 nan 0.000 0.575 584 D N 0.590 120.901 120.400 -0.148 0.000 2.441 584 D HA 0.101 4.743 4.640 0.003 0.000 0.221 584 D C 0.083 176.469 176.300 0.142 0.000 1.156 584 D CA -0.291 53.724 54.000 0.025 0.000 0.896 584 D CB 0.185 41.002 40.800 0.028 0.000 1.028 584 D HN 0.351 nan 8.370 nan 0.000 0.509 585 W N 1.961 123.433 121.300 0.286 0.000 2.476 585 W HA -0.013 4.649 4.660 0.004 0.000 0.281 585 W C 1.734 178.386 176.519 0.223 0.000 1.230 585 W CA -0.106 57.435 57.345 0.325 0.000 1.287 585 W CB 0.292 29.979 29.460 0.379 0.000 1.108 585 W HN 0.319 nan 8.180 nan 0.000 0.567 586 D N -0.383 120.233 120.400 0.359 0.000 2.104 586 D HA -0.167 4.475 4.640 0.003 0.000 0.194 586 D C 2.059 178.469 176.300 0.183 0.000 0.994 586 D CA 2.127 56.270 54.000 0.238 0.000 0.830 586 D CB -0.920 39.978 40.800 0.164 0.000 0.959 586 D HN 0.024 nan 8.370 nan 0.000 0.452 587 T N 1.032 115.679 114.554 0.155 0.000 2.777 587 T HA -0.118 4.234 4.350 0.003 0.000 0.266 587 T C 1.853 176.615 174.700 0.104 0.000 1.040 587 T CA 0.482 62.648 62.100 0.110 0.000 1.141 587 T CB -0.262 68.661 68.868 0.091 0.000 0.868 587 T HN 0.017 nan 8.240 nan 0.000 0.444 588 L N 1.399 122.689 121.223 0.113 0.000 2.027 588 L HA 0.124 4.466 4.340 0.003 0.000 0.206 588 L C 2.491 179.420 176.870 0.099 0.000 1.074 588 L CA 1.692 56.555 54.840 0.039 0.000 0.745 588 L CB -0.666 41.310 42.059 -0.138 0.000 0.898 588 L HN 0.040 nan 8.230 nan 0.000 0.433 589 R N -0.154 120.461 120.500 0.192 0.000 2.091 589 R HA -0.255 4.087 4.340 0.003 0.000 0.238 589 R C 2.432 178.807 176.300 0.124 0.000 1.136 589 R CA 2.029 58.237 56.100 0.181 0.000 0.959 589 R CB -0.267 30.168 30.300 0.225 0.000 0.856 589 R HN 0.473 nan 8.270 nan 0.000 0.437 590 K N 0.227 120.693 120.400 0.110 0.000 2.009 590 K HA -0.195 4.127 4.320 0.003 0.000 0.210 590 K C 1.352 177.982 176.600 0.049 0.000 1.049 590 K CA 2.220 58.551 56.287 0.073 0.000 0.929 590 K CB -0.132 32.410 32.500 0.069 0.000 0.714 590 K HN 0.155 nan 8.250 nan 0.000 0.440 591 D N 0.789 121.228 120.400 0.065 0.000 2.097 591 D HA -0.127 4.515 4.640 0.003 0.000 0.197 591 D C 2.064 178.407 176.300 0.073 0.000 0.984 591 D CA 1.242 55.291 54.000 0.082 0.000 0.826 591 D CB -0.192 40.675 40.800 0.112 0.000 0.973 591 D HN 0.317 nan 8.370 nan 0.000 0.460 592 I N 0.654 121.268 120.570 0.074 0.000 2.163 592 I HA -0.290 3.882 4.170 0.003 0.000 0.243 592 I C 2.485 178.693 176.117 0.152 0.000 1.085 592 I CA 1.019 62.370 61.300 0.086 0.000 1.347 592 I CB -0.221 37.852 38.000 0.121 0.000 1.044 592 I HN -0.018 nan 8.210 nan 0.000 0.408 593 M N -0.102 119.582 119.600 0.140 0.000 2.213 593 M HA -0.212 4.270 4.480 0.003 0.000 0.263 593 M C 2.268 178.616 176.300 0.079 0.000 1.062 593 M CA 1.556 56.945 55.300 0.148 0.000 1.105 593 M CB -0.303 32.348 32.600 0.085 0.000 1.385 593 M HN 0.041 nan 8.290 nan 0.000 0.417 594 K N 0.176 120.550 120.400 -0.043 0.000 1.980 594 K HA -0.089 4.233 4.320 0.003 0.000 0.208 594 K C 1.286 177.730 176.600 -0.260 0.000 1.043 594 K CA 1.840 57.990 56.287 -0.229 0.000 0.938 594 K CB -0.227 32.000 32.500 -0.456 0.000 0.724 594 K HN 0.410 nan 8.250 nan 0.000 0.438 595 H N -1.154 117.892 119.070 -0.040 0.000 2.622 595 H HA 0.361 4.919 4.556 0.003 0.000 0.269 595 H C 0.541 175.699 175.328 -0.283 0.000 0.977 595 H CA 0.032 56.014 56.048 -0.110 0.000 1.179 595 H CB 0.837 30.542 29.762 -0.096 0.000 1.458 595 H HN 0.471 nan 8.280 nan 0.000 0.531 596 G N 0.708 109.298 108.800 -0.349 0.000 2.782 596 G HA2 -0.183 3.779 3.960 0.003 0.000 0.228 596 G HA3 -0.183 3.779 3.960 0.003 0.000 0.228 596 G C -0.450 174.113 174.900 -0.561 0.000 1.372 596 G CA -0.354 44.058 45.100 -1.146 0.000 0.862 596 G HN 0.579 nan 8.290 nan 0.000 0.547 597 V N -3.377 116.199 119.914 -0.564 0.000 3.001 597 V HA 0.875 4.997 4.120 0.003 0.000 0.314 597 V C 1.242 177.339 176.094 0.005 0.000 1.099 597 V CA -0.002 62.219 62.300 -0.133 0.000 0.989 597 V CB 1.793 33.647 31.823 0.051 0.000 1.040 597 V HN 1.149 nan 8.190 nan 0.000 0.434 598 R N 1.373 121.906 120.500 0.055 0.000 2.153 598 R HA 0.184 4.526 4.340 0.003 0.000 0.218 598 R C 0.260 176.692 176.300 0.220 0.000 1.072 598 R CA 1.088 57.261 56.100 0.122 0.000 0.990 598 R CB -0.250 30.078 30.300 0.046 0.000 0.889 598 R HN 0.936 nan 8.270 nan 0.000 0.452 599 N N -1.285 117.496 118.700 0.136 0.000 2.321 599 N HA 0.113 4.855 4.740 0.003 0.000 0.299 599 N C -0.004 175.383 175.510 -0.205 0.000 1.048 599 N CA -0.101 52.918 53.050 -0.052 0.000 0.836 599 N CB 2.144 40.621 38.487 -0.017 0.000 1.269 599 N HN -0.023 nan 8.380 nan 0.000 0.486 600 S N 1.117 116.454 115.700 -0.606 0.000 2.414 600 S HA 0.118 4.590 4.470 0.003 0.000 0.227 600 S C 0.421 174.954 174.600 -0.112 0.000 1.022 600 S CA 0.542 58.387 58.200 -0.592 0.000 0.958 600 S CB -0.167 62.607 63.200 -0.709 0.000 0.797 600 S HN 0.414 nan 8.310 nan 0.000 0.493 601 L N 0.040 121.219 121.223 -0.073 0.000 2.376 601 L HA 0.539 4.881 4.340 0.003 0.000 0.258 601 L C 0.609 177.504 176.870 0.042 0.000 1.013 601 L CA -0.195 54.660 54.840 0.024 0.000 0.822 601 L CB 2.386 44.451 42.059 0.010 0.000 1.388 601 L HN 0.220 nan 8.230 nan 0.000 0.413 602 T N -3.838 110.774 114.554 0.096 0.000 3.098 602 T HA 0.357 4.709 4.350 0.003 0.000 0.256 602 T C 0.230 174.989 174.700 0.097 0.000 0.921 602 T CA -0.157 61.999 62.100 0.094 0.000 0.916 602 T CB 0.497 69.444 68.868 0.133 0.000 1.246 602 T HN 0.228 nan 8.240 nan 0.000 0.511 603 M N 2.013 121.683 119.600 0.116 0.000 2.181 603 M HA 0.757 5.239 4.480 0.003 0.000 0.323 603 M C -1.187 175.158 176.300 0.076 0.000 1.004 603 M CA -0.599 54.765 55.300 0.107 0.000 0.941 603 M CB 1.495 34.170 32.600 0.125 0.000 1.579 603 M HN 0.367 nan 8.290 nan 0.000 0.427 604 A N 5.013 127.884 122.820 0.085 0.000 3.158 604 A HA 0.626 4.948 4.320 0.003 0.000 0.302 604 A C -2.775 174.888 177.584 0.132 0.000 1.162 604 A CA -1.132 50.958 52.037 0.087 0.000 0.824 604 A CB 0.354 19.388 19.000 0.057 0.000 1.322 604 A HN 0.424 nan 8.150 nan 0.000 0.510 605 P HA 0.170 nan 4.420 nan 0.000 0.262 605 P C 0.207 177.740 177.300 0.389 0.000 1.182 605 P CA 0.508 63.794 63.100 0.310 0.000 0.761 605 P CB 0.441 32.325 31.700 0.307 0.000 0.795 606 M N 4.539 124.331 119.600 0.320 0.000 2.852 606 M HA 0.540 5.022 4.480 0.003 0.000 0.301 606 M C -2.305 174.088 176.300 0.156 0.000 1.229 606 M CA -2.713 52.708 55.300 0.201 0.000 0.832 606 M CB 0.064 32.728 32.600 0.108 0.000 1.726 606 M HN -0.085 nan 8.290 nan 0.000 0.497 607 P HA -0.058 nan 4.420 nan 0.000 0.222 607 P C 0.367 177.684 177.300 0.027 0.000 1.147 607 P CA 2.785 65.918 63.100 0.056 0.000 0.790 607 P CB -0.329 31.455 31.700 0.140 0.000 0.780 608 T N -4.613 109.972 114.554 0.052 0.000 4.093 608 T HA -0.333 4.019 4.350 0.003 0.000 0.334 608 T C 1.176 175.901 174.700 0.043 0.000 0.773 608 T CA 0.680 62.809 62.100 0.048 0.000 1.900 608 T CB -2.288 66.606 68.868 0.043 0.000 1.911 608 T HN 0.289 nan 8.240 nan 0.000 0.844 609 A N 1.365 124.220 122.820 0.057 0.000 1.869 609 A HA -0.071 4.251 4.320 0.003 0.000 0.218 609 A C 2.641 180.257 177.584 0.053 0.000 1.203 609 A CA 2.668 54.739 52.037 0.057 0.000 0.638 609 A CB -1.079 17.971 19.000 0.082 0.000 0.831 609 A HN 1.146 nan 8.150 nan 0.000 0.450 610 S N -1.179 114.565 115.700 0.074 0.000 2.475 610 S HA -0.033 4.439 4.470 0.003 0.000 0.224 610 S C 1.880 176.481 174.600 0.003 0.000 1.042 610 S CA 1.091 59.337 58.200 0.076 0.000 0.935 610 S CB -0.434 62.873 63.200 0.179 0.000 0.801 610 S HN 0.849 nan 8.310 nan 0.000 0.509 611 T N 1.246 115.798 114.554 -0.002 0.000 3.118 611 T HA 0.025 4.377 4.350 0.003 0.000 0.260 611 T C 1.722 176.418 174.700 -0.007 0.000 1.139 611 T CA 0.976 63.049 62.100 -0.045 0.000 1.085 611 T CB -0.413 68.445 68.868 -0.016 0.000 0.934 611 T HN 0.447 nan 8.240 nan 0.000 0.518 612 S N 0.244 115.954 115.700 0.016 0.000 2.486 612 S HA 0.096 4.568 4.470 0.003 0.000 0.220 612 S C 2.048 176.651 174.600 0.004 0.000 1.011 612 S CA -0.137 58.089 58.200 0.043 0.000 0.921 612 S CB -0.252 62.983 63.200 0.058 0.000 0.785 612 S HN 0.498 nan 8.310 nan 0.000 0.517 613 Q N 0.676 120.467 119.800 -0.015 0.000 2.212 613 Q HA 0.168 4.510 4.340 0.003 0.000 0.199 613 Q C 1.911 177.901 176.000 -0.016 0.000 0.950 613 Q CA 0.880 56.674 55.803 -0.014 0.000 0.863 613 Q CB -0.221 28.517 28.738 -0.000 0.000 0.944 613 Q HN 0.619 nan 8.270 nan 0.000 0.465 614 I N 0.600 121.135 120.570 -0.057 0.000 2.099 614 I HA -0.332 3.840 4.170 0.003 0.000 0.239 614 I C 2.032 178.161 176.117 0.020 0.000 1.066 614 I CA 1.187 62.455 61.300 -0.052 0.000 1.324 614 I CB -0.257 37.639 38.000 -0.174 0.000 1.037 614 I HN 0.240 nan 8.210 nan 0.000 0.401 615 L N 0.407 121.594 121.223 -0.061 0.000 2.275 615 L HA -0.033 4.309 4.340 0.003 0.000 0.215 615 L C 1.508 178.071 176.870 -0.511 0.000 1.119 615 L CA 0.957 55.667 54.840 -0.217 0.000 0.790 615 L CB -0.954 41.050 42.059 -0.092 0.000 0.919 615 L HN 0.652 nan 8.230 nan 0.000 0.443 616 G N -0.850 107.748 108.800 -0.337 0.000 2.142 616 G HA2 -0.277 3.685 3.960 0.003 0.000 0.225 616 G HA3 -0.277 3.685 3.960 0.003 0.000 0.225 616 G C -0.245 174.422 174.900 -0.387 0.000 1.015 616 G CA -0.307 44.597 45.100 -0.328 0.000 0.716 616 G HN 0.355 nan 8.290 nan 0.000 0.508 617 Y N -0.617 119.691 120.300 0.012 0.000 2.598 617 Y HA 0.541 5.093 4.550 0.003 0.000 0.340 617 Y C 0.740 176.645 175.900 0.008 0.000 1.038 617 Y CA -1.240 56.877 58.100 0.028 0.000 1.100 617 Y CB 0.987 39.456 38.460 0.015 0.000 1.281 617 Y HN 0.096 nan 8.280 nan 0.000 0.488 618 N N 1.068 119.891 118.700 0.205 0.000 2.479 618 N HA -0.027 4.715 4.740 0.003 0.000 0.257 618 N C -0.919 174.621 175.510 0.049 0.000 1.232 618 N CA -0.192 52.910 53.050 0.086 0.000 0.920 618 N CB 0.605 39.152 38.487 0.100 0.000 1.105 618 N HN 0.686 nan 8.380 nan 0.000 0.444 619 E N 1.765 121.960 120.200 -0.009 0.000 2.694 619 E HA -0.089 4.263 4.350 0.003 0.000 0.250 619 E C 1.234 177.774 176.600 -0.099 0.000 0.963 619 E CA 0.365 56.737 56.400 -0.045 0.000 0.949 619 E CB -0.333 29.331 29.700 -0.060 0.000 0.911 619 E HN 0.720 nan 8.360 nan 0.000 0.500 620 C N 2.645 121.889 119.300 -0.093 0.000 0.714 620 C HA -0.362 4.100 4.460 0.003 0.000 0.043 620 C C 1.413 176.381 174.990 -0.036 0.000 0.334 620 C CA 1.352 60.287 59.018 -0.138 0.000 0.563 620 C CB -1.689 25.736 27.740 -0.526 0.000 3.211 620 C HN 0.912 nan 8.230 nan 0.000 1.110 621 F N 3.132 123.209 119.950 0.211 0.000 2.661 621 F HA 0.477 5.006 4.527 0.003 0.000 0.306 621 F C 0.672 176.678 175.800 0.344 0.000 1.094 621 F CA 0.034 58.192 58.000 0.263 0.000 1.254 621 F CB -0.834 38.345 39.000 0.299 0.000 1.040 621 F HN 0.922 nan 8.300 nan 0.000 0.562 622 E N 2.208 122.441 120.200 0.055 0.000 2.319 622 E HA 0.436 4.788 4.350 0.003 0.000 0.268 622 E C -2.815 173.766 176.600 -0.030 0.000 1.050 622 E CA -2.224 54.223 56.400 0.078 0.000 0.878 622 E CB 0.777 30.482 29.700 0.007 0.000 1.066 622 E HN -0.039 nan 8.360 nan 0.000 0.406 623 P HA -0.022 nan 4.420 nan 0.000 0.274 623 P C -0.317 176.837 177.300 -0.243 0.000 1.256 623 P CA -0.530 62.303 63.100 -0.444 0.000 0.795 623 P CB 0.402 31.569 31.700 -0.888 0.000 1.038 624 V N -1.456 118.410 119.914 -0.080 0.000 2.872 624 V HA 0.105 4.227 4.120 0.003 0.000 0.307 624 V C 1.225 177.230 176.094 -0.148 0.000 1.072 624 V CA 0.921 63.201 62.300 -0.035 0.000 1.148 624 V CB -0.301 31.583 31.823 0.101 0.000 0.954 624 V HN 0.785 nan 8.190 nan 0.000 0.490 625 T N -0.074 114.420 114.554 -0.100 0.000 3.057 625 T HA 0.277 4.629 4.350 0.003 0.000 0.254 625 T C 0.755 175.539 174.700 0.140 0.000 1.094 625 T CA 0.579 62.604 62.100 -0.124 0.000 1.088 625 T CB -0.066 68.773 68.868 -0.049 0.000 0.934 625 T HN 1.450 nan 8.240 nan 0.000 0.497 626 S N -0.492 115.303 115.700 0.158 0.000 2.578 626 S HA 0.371 4.843 4.470 0.003 0.000 0.272 626 S C -0.773 173.923 174.600 0.161 0.000 1.145 626 S CA -0.838 57.466 58.200 0.173 0.000 0.835 626 S CB 0.967 64.258 63.200 0.153 0.000 1.104 626 S HN 0.067 nan 8.310 nan 0.000 0.458 627 N N 1.587 120.371 118.700 0.139 0.000 2.353 627 N HA 0.156 4.898 4.740 0.003 0.000 0.185 627 N C 0.616 176.176 175.510 0.082 0.000 1.098 627 N CA 0.247 53.364 53.050 0.111 0.000 0.872 627 N CB 0.125 38.666 38.487 0.090 0.000 0.970 627 N HN 0.504 nan 8.380 nan 0.000 0.467 628 M N -0.805 118.851 119.600 0.095 0.000 2.308 628 M HA 0.085 4.567 4.480 0.003 0.000 0.269 628 M C 0.561 176.913 176.300 0.087 0.000 1.040 628 M CA -0.534 54.809 55.300 0.072 0.000 1.024 628 M CB -0.366 32.263 32.600 0.048 0.000 1.465 628 M HN -0.023 nan 8.290 nan 0.000 0.517 629 Y N 1.386 121.678 120.300 -0.014 0.000 1.336 629 Y HA -0.478 4.074 4.550 0.003 0.000 0.086 629 Y C 0.928 176.800 175.900 -0.046 0.000 0.602 629 Y CA 2.277 60.361 58.100 -0.027 0.000 0.281 629 Y CB -1.031 37.400 38.460 -0.049 0.000 0.528 629 Y HN 0.433 nan 8.280 nan 0.000 0.813 639 Q N -0.357 119.438 119.800 -0.009 0.000 2.630 639 Q HA -0.074 4.268 4.340 0.003 0.000 0.210 639 Q C -1.658 174.355 176.000 0.022 0.000 1.400 639 Q CA 0.515 56.308 55.803 -0.016 0.000 0.668 639 Q CB -1.887 26.822 28.738 -0.048 0.000 0.781 639 Q HN 0.145 nan 8.270 nan 0.000 0.311 640 V N 3.059 122.965 119.914 -0.014 0.000 2.487 640 V HA 0.675 4.797 4.120 0.003 0.000 0.298 640 V C 0.110 176.204 176.094 -0.001 0.000 1.028 640 V CA -0.679 61.616 62.300 -0.009 0.000 0.860 640 V CB 1.959 33.728 31.823 -0.089 0.000 0.991 640 V HN 0.772 nan 8.190 nan 0.000 0.427 641 V N 5.114 125.023 119.914 -0.008 0.000 2.637 641 V HA 0.286 4.408 4.120 0.003 0.000 0.296 641 V C 0.751 176.775 176.094 -0.118 0.000 1.046 641 V CA -0.289 61.980 62.300 -0.053 0.000 1.066 641 V CB 1.309 33.062 31.823 -0.117 0.000 0.968 641 V HN 1.015 nan 8.190 nan 0.000 0.483 642 N N 7.401 126.037 118.700 -0.107 0.000 2.315 642 N HA 0.028 4.770 4.740 0.003 0.000 0.270 642 N C -1.754 173.596 175.510 -0.268 0.000 1.329 642 N CA -0.825 52.133 53.050 -0.154 0.000 0.860 642 N CB 1.161 39.608 38.487 -0.066 0.000 1.095 642 N HN 0.482 nan 8.380 nan 0.000 0.487 643 P HA -0.116 nan 4.420 nan 0.000 0.219 643 P C 0.480 177.612 177.300 -0.279 0.000 1.146 643 P CA 1.448 64.328 63.100 -0.367 0.000 0.808 643 P CB -0.007 31.431 31.700 -0.436 0.000 0.779 644 Y N -1.467 118.850 120.300 0.027 0.000 2.206 644 Y HA -0.074 4.478 4.550 0.003 0.000 0.292 644 Y C 2.358 178.249 175.900 -0.015 0.000 1.123 644 Y CA -0.229 57.935 58.100 0.106 0.000 1.142 644 Y CB -1.248 37.387 38.460 0.291 0.000 1.006 644 Y HN -0.152 nan 8.280 nan 0.000 0.518 645 L N 0.496 121.588 121.223 -0.218 0.000 1.944 645 L HA -0.255 4.087 4.340 0.003 0.000 0.218 645 L C 2.378 179.049 176.870 -0.331 0.000 1.075 645 L CA 1.600 56.039 54.840 -0.667 0.000 0.767 645 L CB -1.125 40.486 42.059 -0.747 0.000 0.890 645 L HN 0.292 nan 8.230 nan 0.000 0.434 646 L N -0.129 120.881 121.223 -0.356 0.000 2.010 646 L HA -0.306 4.036 4.340 0.003 0.000 0.219 646 L C 2.732 179.411 176.870 -0.317 0.000 1.077 646 L CA 2.502 57.054 54.840 -0.479 0.000 0.773 646 L CB -0.865 40.871 42.059 -0.538 0.000 0.892 646 L HN 0.468 nan 8.230 nan 0.000 0.436 647 R N 0.005 120.398 120.500 -0.178 0.000 2.112 647 R HA -0.219 4.123 4.340 0.003 0.000 0.242 647 R C 1.972 178.249 176.300 -0.038 0.000 1.137 647 R CA 2.341 58.394 56.100 -0.078 0.000 0.944 647 R CB -0.967 29.341 30.300 0.013 0.000 0.857 647 R HN 0.539 nan 8.270 nan 0.000 0.435 648 D N -0.081 120.317 120.400 -0.004 0.000 2.144 648 D HA -0.121 4.521 4.640 0.003 0.000 0.199 648 D C 1.936 178.254 176.300 0.029 0.000 0.984 648 D CA 1.322 55.348 54.000 0.044 0.000 0.834 648 D CB -0.167 40.696 40.800 0.105 0.000 0.955 648 D HN 0.291 nan 8.370 nan 0.000 0.465 649 L N 0.250 121.467 121.223 -0.010 0.000 2.131 649 L HA -0.126 4.216 4.340 0.003 0.000 0.210 649 L C 2.392 179.325 176.870 0.105 0.000 1.092 649 L CA 0.526 55.408 54.840 0.070 0.000 0.759 649 L CB -0.296 41.841 42.059 0.130 0.000 0.903 649 L HN -0.025 nan 8.230 nan 0.000 0.435 650 V N -0.304 119.625 119.914 0.024 0.000 2.255 650 V HA -0.238 3.884 4.120 0.003 0.000 0.243 650 V C 1.950 178.077 176.094 0.054 0.000 1.038 650 V CA 1.810 64.141 62.300 0.051 0.000 1.008 650 V CB -0.511 31.302 31.823 -0.017 0.000 0.645 650 V HN 0.372 nan 8.190 nan 0.000 0.449 651 D N 0.307 120.728 120.400 0.035 0.000 2.271 651 D HA -0.146 4.496 4.640 0.003 0.000 0.207 651 D C 1.721 178.049 176.300 0.047 0.000 0.983 651 D CA 1.176 55.199 54.000 0.039 0.000 0.878 651 D CB -0.198 40.624 40.800 0.038 0.000 0.920 651 D HN 0.365 nan 8.370 nan 0.000 0.479 652 L N -0.827 120.430 121.223 0.057 0.000 2.607 652 L HA 0.212 4.554 4.340 0.003 0.000 0.228 652 L C 1.189 178.095 176.870 0.061 0.000 1.123 652 L CA 0.038 54.913 54.840 0.058 0.000 0.890 652 L CB -0.065 42.032 42.059 0.063 0.000 1.103 652 L HN 0.042 nan 8.230 nan 0.000 0.468 653 G N 2.056 110.900 108.800 0.073 0.000 2.356 653 G HA2 -0.292 3.670 3.960 0.003 0.000 0.296 653 G HA3 -0.292 3.670 3.960 0.003 0.000 0.296 653 G C 0.704 175.651 174.900 0.078 0.000 1.022 653 G CA 0.925 46.071 45.100 0.077 0.000 0.961 653 G HN 0.673 nan 8.290 nan 0.000 0.510 654 I N -5.374 115.261 120.570 0.109 0.000 4.327 654 I HA 0.369 4.541 4.170 0.003 0.000 0.331 654 I C 1.106 177.298 176.117 0.126 0.000 1.348 654 I CA -0.931 60.421 61.300 0.086 0.000 1.152 654 I CB 0.345 38.385 38.000 0.066 0.000 1.151 654 I HN 0.293 nan 8.210 nan 0.000 0.410 655 W N 5.849 127.143 121.300 -0.010 0.000 2.368 655 W HA 0.269 4.931 4.660 0.003 0.000 0.316 655 W C -0.840 175.676 176.519 -0.004 0.000 1.375 655 W CA 0.523 57.862 57.345 -0.009 0.000 1.261 655 W CB 0.661 30.117 29.460 -0.008 0.000 1.298 655 W HN 0.483 nan 8.180 nan 0.000 0.539 656 D N 1.956 121.988 120.400 -0.614 0.000 3.344 656 D HA 0.113 4.755 4.640 0.003 0.000 0.308 656 D C 0.457 176.365 176.300 -0.653 0.000 1.356 656 D CA -0.359 53.336 54.000 -0.508 0.000 0.998 656 D CB 0.580 41.245 40.800 -0.226 0.000 1.370 656 D HN 0.131 nan 8.370 nan 0.000 0.610 657 E N -0.420 119.564 120.200 -0.360 0.000 2.076 657 E HA 0.135 4.487 4.350 0.003 0.000 0.190 657 E C 2.099 178.545 176.600 -0.257 0.000 0.979 657 E CA 1.866 58.094 56.400 -0.287 0.000 0.807 657 E CB -0.866 28.739 29.700 -0.159 0.000 0.761 657 E HN 0.550 nan 8.360 nan 0.000 0.454 658 G N 0.433 109.114 108.800 -0.197 0.000 2.422 658 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 658 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 658 G C 1.554 176.387 174.900 -0.112 0.000 1.146 658 G CA 0.907 45.938 45.100 -0.114 0.000 0.769 658 G HN 0.192 nan 8.290 nan 0.000 0.547 659 M N -0.117 119.333 119.600 -0.249 0.000 2.229 659 M HA 0.042 4.524 4.480 0.003 0.000 0.264 659 M C 2.469 178.578 176.300 -0.318 0.000 1.063 659 M CA 0.851 56.004 55.300 -0.245 0.000 1.114 659 M CB -0.379 32.041 32.600 -0.300 0.000 1.387 659 M HN 0.119 nan 8.290 nan 0.000 0.420 660 K N 0.485 120.520 120.400 -0.609 0.000 2.007 660 K HA -0.147 4.176 4.320 0.003 0.000 0.206 660 K C 1.901 178.457 176.600 -0.072 0.000 1.047 660 K CA 1.318 57.372 56.287 -0.389 0.000 0.937 660 K CB -0.379 31.885 32.500 -0.393 0.000 0.718 660 K HN 0.339 nan 8.250 nan 0.000 0.438 661 Q N -0.356 119.394 119.800 -0.084 0.000 2.172 661 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 661 Q C 1.970 177.972 176.000 0.004 0.000 0.964 661 Q CA 1.034 56.816 55.803 -0.034 0.000 0.855 661 Q CB -0.141 28.568 28.738 -0.048 0.000 0.918 661 Q HN 0.314 nan 8.270 nan 0.000 0.444 662 Y N 1.055 121.315 120.300 -0.067 0.000 2.165 662 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 662 Y C 2.008 177.902 175.900 -0.009 0.000 1.155 662 Y CA 1.532 59.610 58.100 -0.036 0.000 1.164 662 Y CB -0.254 38.187 38.460 -0.032 0.000 0.978 662 Y HN 0.080 nan 8.280 nan 0.000 0.513 663 L N -0.426 120.911 121.223 0.189 0.000 2.131 663 L HA -0.229 4.113 4.340 0.003 0.000 0.210 663 L C 2.133 179.010 176.870 0.011 0.000 1.092 663 L CA 1.375 56.299 54.840 0.141 0.000 0.759 663 L CB -0.426 41.755 42.059 0.203 0.000 0.903 663 L HN 0.328 nan 8.230 nan 0.000 0.435 664 I N -1.519 119.038 120.570 -0.022 0.000 2.333 664 I HA -0.185 3.987 4.170 0.003 0.000 0.246 664 I C 2.452 178.497 176.117 -0.119 0.000 1.106 664 I CA 0.989 62.252 61.300 -0.061 0.000 1.411 664 I CB -0.726 37.243 38.000 -0.052 0.000 1.082 664 I HN 0.094 nan 8.210 nan 0.000 0.420 665 T N 0.392 114.844 114.554 -0.170 0.000 2.622 665 T HA -0.175 4.177 4.350 0.003 0.000 0.266 665 T C 1.564 176.099 174.700 -0.276 0.000 1.047 665 T CA 1.290 63.250 62.100 -0.233 0.000 1.159 665 T CB -0.182 68.502 68.868 -0.307 0.000 0.863 665 T HN 0.244 nan 8.240 nan 0.000 0.422 666 Q N 2.112 121.679 119.800 -0.389 0.000 2.253 666 Q HA 0.097 4.439 4.340 0.003 0.000 0.210 666 Q C 0.143 176.057 176.000 -0.142 0.000 0.907 666 Q CA -0.138 55.474 55.803 -0.318 0.000 0.948 666 Q CB -0.941 27.512 28.738 -0.475 0.000 1.033 666 Q HN 0.751 nan 8.270 nan 0.000 0.471 667 N N -0.235 118.392 118.700 -0.121 0.000 2.666 667 N HA -0.266 4.476 4.740 0.003 0.000 0.274 667 N C 0.601 176.110 175.510 -0.002 0.000 1.043 667 N CA 0.821 53.829 53.050 -0.070 0.000 0.782 667 N CB -1.750 36.680 38.487 -0.096 0.000 0.912 667 N HN 0.468 nan 8.380 nan 0.000 0.556 668 G N -1.209 107.608 108.800 0.028 0.000 2.166 668 G HA2 -0.361 3.601 3.960 0.003 0.000 0.260 668 G HA3 -0.361 3.601 3.960 0.003 0.000 0.260 668 G C -0.005 174.970 174.900 0.125 0.000 0.986 668 G CA 0.779 45.931 45.100 0.086 0.000 0.683 668 G HN 1.272 nan 8.290 nan 0.000 0.527 669 S N -0.447 115.329 115.700 0.126 0.000 2.508 669 S HA 0.620 5.092 4.470 0.003 0.000 0.284 669 S C 1.429 176.175 174.600 0.244 0.000 1.192 669 S CA -0.235 58.067 58.200 0.169 0.000 1.070 669 S CB 0.709 63.991 63.200 0.137 0.000 1.004 669 S HN 1.021 nan 8.310 nan 0.000 0.493 670 I N 1.240 121.940 120.570 0.216 0.000 3.956 670 I HA 0.338 4.510 4.170 0.003 0.000 0.333 670 I C 0.303 176.512 176.117 0.154 0.000 1.302 670 I CA -0.616 60.801 61.300 0.194 0.000 1.122 670 I CB 0.025 38.114 38.000 0.149 0.000 1.013 670 I HN 0.382 nan 8.210 nan 0.000 0.405 671 Q N 2.406 122.305 119.800 0.166 0.000 2.524 671 Q HA 0.184 4.526 4.340 0.003 0.000 0.246 671 Q C 1.020 177.093 176.000 0.121 0.000 1.063 671 Q CA 0.819 56.698 55.803 0.127 0.000 0.945 671 Q CB 0.028 28.838 28.738 0.120 0.000 1.292 671 Q HN 0.519 nan 8.270 nan 0.000 0.518 672 G N 1.013 109.863 108.800 0.082 0.000 2.332 672 G HA2 -0.223 3.739 3.960 0.003 0.000 0.277 672 G HA3 -0.223 3.739 3.960 0.003 0.000 0.277 672 G C -0.511 174.414 174.900 0.041 0.000 0.884 672 G CA 0.602 45.742 45.100 0.067 0.000 1.251 672 G HN 0.451 nan 8.290 nan 0.000 0.462 673 L N 1.558 122.739 121.223 -0.071 0.000 2.406 673 L HA 0.468 4.810 4.340 0.003 0.000 0.272 673 L C -0.878 175.873 176.870 -0.197 0.000 0.980 673 L CA -2.413 52.242 54.840 -0.308 0.000 0.831 673 L CB 2.019 43.791 42.059 -0.478 0.000 1.253 673 L HN 0.069 nan 8.230 nan 0.000 0.406 674 P HA -0.172 nan 4.420 nan 0.000 0.214 674 P C 0.194 177.452 177.300 -0.070 0.000 1.169 674 P CA 1.319 64.362 63.100 -0.095 0.000 0.908 674 P CB 0.113 31.763 31.700 -0.083 0.000 0.791 675 N N -0.507 118.146 118.700 -0.079 0.000 2.839 675 N HA 0.251 4.993 4.740 0.003 0.000 0.314 675 N C -1.447 174.052 175.510 -0.018 0.000 1.449 675 N CA -0.208 52.819 53.050 -0.038 0.000 1.050 675 N CB -0.173 38.295 38.487 -0.031 0.000 1.364 675 N HN -0.174 nan 8.380 nan 0.000 0.512 676 V N 1.870 121.776 119.914 -0.013 0.000 2.482 676 V HA 0.451 4.573 4.120 0.003 0.000 0.295 676 V C -2.114 174.001 176.094 0.034 0.000 1.026 676 V CA -1.727 60.582 62.300 0.016 0.000 0.856 676 V CB 1.948 33.776 31.823 0.008 0.000 1.001 676 V HN 0.235 nan 8.190 nan 0.000 0.424 677 P HA 0.091 nan 4.420 nan 0.000 0.267 677 P C 0.537 177.874 177.300 0.061 0.000 1.200 677 P CA -0.064 63.067 63.100 0.051 0.000 0.772 677 P CB 0.711 32.445 31.700 0.058 0.000 0.855 678 Q N 2.021 121.850 119.800 0.048 0.000 2.135 678 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 678 Q C 1.802 177.834 176.000 0.054 0.000 0.981 678 Q CA 1.723 57.555 55.803 0.048 0.000 0.856 678 Q CB -0.671 28.088 28.738 0.035 0.000 0.902 678 Q HN 0.435 nan 8.270 nan 0.000 0.425 679 E N -0.227 120.004 120.200 0.052 0.000 2.070 679 E HA -0.192 4.160 4.350 0.003 0.000 0.197 679 E C 1.878 178.521 176.600 0.072 0.000 1.004 679 E CA 1.395 57.823 56.400 0.047 0.000 0.805 679 E CB -0.221 29.507 29.700 0.047 0.000 0.744 679 E HN 0.444 nan 8.360 nan 0.000 0.451 680 L N 0.149 121.453 121.223 0.134 0.000 2.072 680 L HA -0.150 4.192 4.340 0.003 0.000 0.205 680 L C 2.659 179.698 176.870 0.282 0.000 1.079 680 L CA 1.088 56.089 54.840 0.268 0.000 0.752 680 L CB -0.430 41.794 42.059 0.275 0.000 0.906 680 L HN 0.073 nan 8.230 nan 0.000 0.436 681 K N 0.162 120.666 120.400 0.174 0.000 2.032 681 K HA -0.193 4.129 4.320 0.003 0.000 0.209 681 K C 1.693 178.365 176.600 0.120 0.000 1.048 681 K CA 1.724 58.102 56.287 0.151 0.000 0.927 681 K CB -0.151 32.410 32.500 0.102 0.000 0.712 681 K HN 0.263 nan 8.250 nan 0.000 0.441 682 D N 0.779 121.221 120.400 0.071 0.000 2.144 682 D HA -0.136 4.506 4.640 0.003 0.000 0.200 682 D C 1.791 178.086 176.300 -0.008 0.000 0.978 682 D CA 0.748 54.769 54.000 0.035 0.000 0.833 682 D CB -0.132 40.676 40.800 0.014 0.000 0.961 682 D HN 0.014 nan 8.370 nan 0.000 0.470 683 L N -0.558 120.615 121.223 -0.083 0.000 2.109 683 L HA -0.089 4.253 4.340 0.003 0.000 0.207 683 L C 0.800 177.430 176.870 -0.400 0.000 1.086 683 L CA 1.449 56.104 54.840 -0.308 0.000 0.760 683 L CB -0.227 41.510 42.059 -0.536 0.000 0.910 683 L HN 0.035 nan 8.230 nan 0.000 0.437 684 Y N -0.538 119.830 120.300 0.113 0.000 2.751 684 Y HA 0.300 4.852 4.550 0.003 0.000 0.289 684 Y C 0.474 176.440 175.900 0.111 0.000 1.110 684 Y CA -0.852 57.323 58.100 0.125 0.000 1.251 684 Y CB -0.388 38.149 38.460 0.128 0.000 1.178 684 Y HN -0.107 nan 8.280 nan 0.000 0.540 685 K N 1.145 121.649 120.400 0.173 0.000 2.511 685 K HA -0.011 4.311 4.320 0.003 0.000 0.280 685 K C 0.874 177.544 176.600 0.117 0.000 1.008 685 K CA 0.264 56.633 56.287 0.135 0.000 1.050 685 K CB 0.555 33.110 32.500 0.091 0.000 0.889 685 K HN 0.153 nan 8.250 nan 0.000 0.484 686 T N 1.131 115.759 114.554 0.123 0.000 2.748 686 T HA -0.037 4.315 4.350 0.003 0.000 0.304 686 T C 1.404 176.063 174.700 -0.069 0.000 1.041 686 T CA -0.419 61.727 62.100 0.077 0.000 1.033 686 T CB 1.037 70.028 68.868 0.204 0.000 0.995 686 T HN 0.380 nan 8.240 nan 0.000 0.536 687 V N 2.104 121.830 119.914 -0.312 0.000 2.490 687 V HA -0.081 4.041 4.120 0.003 0.000 0.250 687 V C 1.526 177.377 176.094 -0.404 0.000 1.061 687 V CA 1.816 63.773 62.300 -0.572 0.000 1.064 687 V CB -0.641 30.501 31.823 -1.136 0.000 0.670 687 V HN 0.940 nan 8.190 nan 0.000 0.461 688 W N -0.014 121.213 121.300 -0.122 0.000 2.699 688 W HA 0.083 4.745 4.660 0.003 0.000 0.249 688 W C 2.160 178.682 176.519 0.005 0.000 1.280 688 W CA 0.571 57.909 57.345 -0.011 0.000 1.345 688 W CB -0.184 29.282 29.460 0.011 0.000 1.128 688 W HN 0.260 nan 8.180 nan 0.000 0.642 689 E N -0.051 120.255 120.200 0.177 0.000 2.481 689 E HA 0.146 4.498 4.350 0.003 0.000 0.198 689 E C 0.274 176.922 176.600 0.079 0.000 1.027 689 E CA -0.079 56.400 56.400 0.132 0.000 0.900 689 E CB 0.246 30.023 29.700 0.129 0.000 0.993 689 E HN 0.157 nan 8.360 nan 0.000 0.482 690 I N 1.580 122.172 120.570 0.036 0.000 2.392 690 I HA 0.091 4.263 4.170 0.003 0.000 0.295 690 I C 0.352 176.499 176.117 0.050 0.000 0.985 690 I CA -0.858 60.458 61.300 0.026 0.000 1.221 690 I CB 1.621 39.594 38.000 -0.045 0.000 1.366 690 I HN -0.061 nan 8.210 nan 0.000 0.467 691 S N 5.182 120.919 115.700 0.061 0.000 2.549 691 S HA 0.053 4.525 4.470 0.003 0.000 0.286 691 S C 0.751 175.397 174.600 0.076 0.000 1.314 691 S CA -0.634 57.603 58.200 0.061 0.000 1.062 691 S CB 1.159 64.383 63.200 0.041 0.000 0.865 691 S HN 0.567 nan 8.310 nan 0.000 0.498 692 Q N 2.292 122.141 119.800 0.081 0.000 2.291 692 Q HA -0.077 4.265 4.340 0.003 0.000 0.205 692 Q C 1.512 177.588 176.000 0.128 0.000 0.970 692 Q CA 1.276 57.146 55.803 0.111 0.000 0.876 692 Q CB -0.378 28.429 28.738 0.114 0.000 0.935 692 Q HN 0.782 nan 8.270 nan 0.000 0.455 693 K N -0.182 120.248 120.400 0.050 0.000 2.057 693 K HA -0.063 4.259 4.320 0.003 0.000 0.207 693 K C 2.165 178.867 176.600 0.171 0.000 1.049 693 K CA 1.494 57.784 56.287 0.005 0.000 0.931 693 K CB -0.784 31.571 32.500 -0.243 0.000 0.714 693 K HN 0.055 nan 8.250 nan 0.000 0.440 694 T N 1.552 116.185 114.554 0.131 0.000 2.708 694 T HA -0.076 4.276 4.350 0.003 0.000 0.266 694 T C 1.678 176.509 174.700 0.217 0.000 1.037 694 T CA 1.147 63.345 62.100 0.165 0.000 1.146 694 T CB -0.180 68.774 68.868 0.144 0.000 0.865 694 T HN -0.005 nan 8.240 nan 0.000 0.435 695 I N 1.662 122.361 120.570 0.215 0.000 2.127 695 I HA -0.132 4.040 4.170 0.003 0.000 0.241 695 I C 2.403 178.668 176.117 0.246 0.000 1.075 695 I CA 1.220 62.670 61.300 0.249 0.000 1.334 695 I CB -1.327 36.798 38.000 0.209 0.000 1.040 695 I HN 0.244 nan 8.210 nan 0.000 0.405 696 I N 0.940 121.663 120.570 0.255 0.000 2.264 696 I HA -0.291 3.882 4.170 0.003 0.000 0.248 696 I C 2.234 178.466 176.117 0.192 0.000 1.111 696 I CA 1.351 62.799 61.300 0.246 0.000 1.382 696 I CB -1.452 36.766 38.000 0.364 0.000 1.060 696 I HN 0.303 nan 8.210 nan 0.000 0.418 697 N N 1.419 120.260 118.700 0.234 0.000 2.039 697 N HA -0.147 4.595 4.740 0.003 0.000 0.193 697 N C 1.963 177.526 175.510 0.088 0.000 1.044 697 N CA 1.486 54.630 53.050 0.156 0.000 0.847 697 N CB -0.439 38.155 38.487 0.179 0.000 1.030 697 N HN 0.330 nan 8.380 nan 0.000 0.422 698 M N 0.462 120.134 119.600 0.121 0.000 2.149 698 M HA -0.110 4.372 4.480 0.003 0.000 0.261 698 M C 2.169 178.483 176.300 0.023 0.000 1.064 698 M CA 1.545 56.896 55.300 0.085 0.000 1.102 698 M CB -0.330 32.375 32.600 0.175 0.000 1.369 698 M HN 0.150 nan 8.290 nan 0.000 0.408 699 A N 0.594 123.470 122.820 0.093 0.000 1.902 699 A HA -0.047 4.275 4.320 0.003 0.000 0.217 699 A C 2.430 180.020 177.584 0.010 0.000 1.181 699 A CA 1.954 54.055 52.037 0.107 0.000 0.623 699 A CB -0.938 18.156 19.000 0.157 0.000 0.818 699 A HN 0.501 nan 8.150 nan 0.000 0.443 700 A N -0.015 122.797 122.820 -0.013 0.000 1.933 700 A HA -0.159 4.163 4.320 0.003 0.000 0.218 700 A C 1.741 179.170 177.584 -0.259 0.000 1.175 700 A CA 1.855 53.833 52.037 -0.098 0.000 0.628 700 A CB -0.524 18.448 19.000 -0.047 0.000 0.814 700 A HN 0.483 nan 8.150 nan 0.000 0.444 701 D N -0.011 120.282 120.400 -0.179 0.000 2.084 701 D HA -0.174 4.468 4.640 0.003 0.000 0.194 701 D C 2.208 178.337 176.300 -0.285 0.000 0.990 701 D CA 1.831 55.713 54.000 -0.197 0.000 0.826 701 D CB -0.464 40.285 40.800 -0.084 0.000 0.971 701 D HN 0.745 nan 8.370 nan 0.000 0.453 702 R N 0.704 121.006 120.500 -0.330 0.000 2.189 702 R HA 0.109 4.451 4.340 0.003 0.000 0.218 702 R C 1.970 177.950 176.300 -0.533 0.000 1.074 702 R CA 0.889 56.728 56.100 -0.436 0.000 0.991 702 R CB -0.417 29.247 30.300 -1.059 0.000 0.883 702 R HN -0.123 nan 8.270 nan 0.000 0.457 703 S N 1.372 116.724 115.700 -0.581 0.000 2.419 703 S HA -0.124 4.348 4.470 0.003 0.000 0.235 703 S C 2.017 176.073 174.600 -0.907 0.000 1.019 703 S CA 1.439 59.293 58.200 -0.576 0.000 0.982 703 S CB -0.207 62.739 63.200 -0.424 0.000 0.789 703 S HN 0.477 nan 8.310 nan 0.000 0.490 704 V N -1.401 117.723 119.914 -1.317 0.000 3.141 704 V HA 0.011 4.133 4.120 0.003 0.000 0.265 704 V C 1.011 176.564 176.094 -0.903 0.000 1.126 704 V CA 1.111 62.557 62.300 -1.423 0.000 1.141 704 V CB -1.143 29.902 31.823 -1.296 0.000 0.743 704 V HN 0.587 nan 8.190 nan 0.000 0.492 705 Y N 0.159 120.237 120.300 -0.370 0.000 2.555 705 Y HA 0.546 5.099 4.550 0.004 0.000 0.259 705 Y C 0.875 176.441 175.900 -0.556 0.000 1.179 705 Y CA -0.566 57.331 58.100 -0.339 0.000 1.230 705 Y CB 0.333 38.834 38.460 0.069 0.000 1.146 705 Y HN 0.195 nan 8.280 nan 0.000 0.526 706 I N 0.616 120.976 120.570 -0.351 0.000 2.412 706 I HA 0.108 4.280 4.170 0.003 0.000 0.279 706 I C 0.263 176.287 176.117 -0.154 0.000 1.063 706 I CA -0.383 60.788 61.300 -0.214 0.000 1.193 706 I CB 0.969 38.880 38.000 -0.149 0.000 1.370 706 I HN 0.117 nan 8.210 nan 0.000 0.479 707 D N 3.408 123.689 120.400 -0.198 0.000 2.565 707 D HA -0.252 4.390 4.640 0.003 0.000 0.189 707 D C 1.386 177.696 176.300 0.018 0.000 1.052 707 D CA 2.097 56.076 54.000 -0.035 0.000 0.889 707 D CB 0.374 41.206 40.800 0.054 0.000 0.911 707 D HN 0.619 nan 8.370 nan 0.000 0.464 708 Q N -1.354 118.463 119.800 0.028 0.000 3.082 708 Q HA 0.422 4.764 4.340 0.003 0.000 0.210 708 Q C 0.265 176.310 176.000 0.074 0.000 1.170 708 Q CA -0.438 55.393 55.803 0.046 0.000 0.320 708 Q CB 0.710 29.471 28.738 0.039 0.000 5.815 708 Q HN 0.034 nan 8.270 nan 0.000 0.311 709 S N -1.079 114.670 115.700 0.083 0.000 2.811 709 S HA 0.492 4.964 4.470 0.003 0.000 0.311 709 S C -1.815 172.884 174.600 0.164 0.000 1.152 709 S CA -0.658 57.612 58.200 0.117 0.000 0.864 709 S CB 1.138 64.384 63.200 0.077 0.000 1.226 709 S HN 0.596 nan 8.310 nan 0.000 0.541 710 H N -1.310 117.732 119.070 -0.047 0.000 2.895 710 H HA 0.634 5.192 4.556 0.004 0.000 0.373 710 H C -1.045 174.315 175.328 0.054 0.000 1.174 710 H CA -0.934 55.086 56.048 -0.047 0.000 1.144 710 H CB 1.132 30.714 29.762 -0.299 0.000 1.793 710 H HN 0.282 nan 8.280 nan 0.000 0.551 711 S N 2.784 118.626 115.700 0.237 0.000 3.900 711 S HA 0.045 4.517 4.470 0.003 0.000 0.248 711 S C 0.217 175.023 174.600 0.344 0.000 1.310 711 S CA -0.582 57.668 58.200 0.083 0.000 0.915 711 S CB -0.534 62.638 63.200 -0.048 0.000 1.588 711 S HN 0.471 nan 8.310 nan 0.000 0.472 712 L N 3.846 125.160 121.223 0.153 0.000 2.454 712 L HA 0.161 4.503 4.340 0.003 0.000 0.284 712 L C 0.156 177.152 176.870 0.210 0.000 1.139 712 L CA -0.044 54.919 54.840 0.206 0.000 0.911 712 L CB -0.337 41.714 42.059 -0.013 0.000 1.262 712 L HN 0.520 nan 8.230 nan 0.000 0.453 713 N N 3.273 122.101 118.700 0.212 0.000 2.520 713 N HA 0.239 4.981 4.740 0.003 0.000 0.273 713 N C -0.848 174.529 175.510 -0.223 0.000 1.155 713 N CA -0.694 52.317 53.050 -0.065 0.000 0.967 713 N CB 1.030 39.377 38.487 -0.233 0.000 1.092 713 N HN 0.314 nan 8.380 nan 0.000 0.457 714 L N 3.258 124.285 121.223 -0.327 0.000 2.317 714 L HA 0.476 4.818 4.340 0.003 0.000 0.281 714 L C -1.031 175.502 176.870 -0.560 0.000 1.024 714 L CA -0.295 54.378 54.840 -0.278 0.000 0.810 714 L CB 0.680 42.696 42.059 -0.070 0.000 1.240 714 L HN 0.440 nan 8.230 nan 0.000 0.427 715 F N 4.404 124.300 119.950 -0.089 0.000 2.449 715 F HA 0.581 5.110 4.527 0.003 0.000 0.342 715 F C -0.216 175.635 175.800 0.085 0.000 1.127 715 F CA -0.493 57.391 58.000 -0.192 0.000 0.975 715 F CB 1.184 39.774 39.000 -0.683 0.000 1.146 715 F HN 0.094 nan 8.300 nan 0.000 0.444 716 L N 4.296 125.796 121.223 0.461 0.000 2.381 716 L HA 0.490 4.832 4.340 0.003 0.000 0.274 716 L C 0.852 177.997 176.870 0.457 0.000 0.988 716 L CA -0.599 54.475 54.840 0.389 0.000 0.824 716 L CB 2.470 44.651 42.059 0.203 0.000 1.263 716 L HN 0.717 nan 8.230 nan 0.000 0.410 717 R N 2.648 123.358 120.500 0.349 0.000 2.048 717 R HA 0.200 4.542 4.340 0.003 0.000 0.224 717 R C 0.625 176.951 176.300 0.042 0.000 1.163 717 R CA 1.026 57.207 56.100 0.135 0.000 0.956 717 R CB 0.197 30.565 30.300 0.113 0.000 0.849 717 R HN 0.660 nan 8.270 nan 0.000 0.435 718 A N 2.927 125.786 122.820 0.064 0.000 2.838 718 A HA 0.387 4.709 4.320 0.003 0.000 0.337 718 A C -2.369 175.246 177.584 0.052 0.000 1.383 718 A CA -1.592 50.466 52.037 0.036 0.000 0.985 718 A CB 0.373 19.391 19.000 0.030 0.000 1.157 718 A HN 0.214 nan 8.150 nan 0.000 0.497 719 P HA 0.406 nan 4.420 nan 0.000 0.271 719 P C -0.128 177.198 177.300 0.044 0.000 1.216 719 P CA 0.280 63.413 63.100 0.055 0.000 0.776 719 P CB 1.175 32.904 31.700 0.048 0.000 0.881 720 T N 0.003 114.587 114.554 0.050 0.000 3.012 720 T HA 0.312 4.664 4.350 0.003 0.000 0.330 720 T C 0.963 175.702 174.700 0.065 0.000 1.321 720 T CA -0.664 61.468 62.100 0.053 0.000 1.067 720 T CB 0.689 69.594 68.868 0.061 0.000 1.235 720 T HN 0.033 nan 8.240 nan 0.000 0.479 721 M N 3.232 122.871 119.600 0.065 0.000 2.405 721 M HA -0.025 4.457 4.480 0.003 0.000 0.256 721 M C 2.443 178.836 176.300 0.157 0.000 1.067 721 M CA 3.076 58.433 55.300 0.094 0.000 1.073 721 M CB -1.083 31.603 32.600 0.143 0.000 1.273 721 M HN 0.940 nan 8.290 nan 0.000 0.443 722 G N -1.615 107.272 108.800 0.145 0.000 2.422 722 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 722 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 722 G C 1.582 176.564 174.900 0.137 0.000 1.146 722 G CA 1.286 46.472 45.100 0.144 0.000 0.769 722 G HN 0.330 nan 8.290 nan 0.000 0.547 723 K N 0.410 120.876 120.400 0.110 0.000 2.026 723 K HA 0.127 4.449 4.320 0.003 0.000 0.208 723 K C 2.414 179.079 176.600 0.109 0.000 1.048 723 K CA 0.798 57.142 56.287 0.096 0.000 0.929 723 K CB -0.769 31.777 32.500 0.077 0.000 0.713 723 K HN 0.320 nan 8.250 nan 0.000 0.439 724 L N 0.242 121.529 121.223 0.106 0.000 2.012 724 L HA -0.238 4.104 4.340 0.003 0.000 0.210 724 L C 1.996 178.992 176.870 0.211 0.000 1.073 724 L CA 1.933 56.819 54.840 0.077 0.000 0.748 724 L CB -0.584 41.517 42.059 0.070 0.000 0.891 724 L HN 0.299 nan 8.230 nan 0.000 0.431 725 T N -0.800 113.976 114.554 0.370 0.000 2.699 725 T HA -0.193 4.159 4.350 0.003 0.000 0.268 725 T C 1.917 176.923 174.700 0.510 0.000 1.036 725 T CA 1.766 64.222 62.100 0.593 0.000 1.147 725 T CB -0.246 68.899 68.868 0.463 0.000 0.862 725 T HN 0.572 nan 8.240 nan 0.000 0.446 726 S N 0.852 116.733 115.700 0.300 0.000 2.461 726 S HA 0.062 4.534 4.470 0.003 0.000 0.228 726 S C 1.985 176.773 174.600 0.313 0.000 1.005 726 S CA 0.431 58.793 58.200 0.270 0.000 0.942 726 S CB -0.289 62.995 63.200 0.140 0.000 0.776 726 S HN 0.215 nan 8.310 nan 0.000 0.514 727 M N 1.551 121.297 119.600 0.243 0.000 2.236 727 M HA 0.067 4.549 4.480 0.003 0.000 0.266 727 M C 2.047 178.525 176.300 0.297 0.000 1.070 727 M CA 1.328 56.758 55.300 0.217 0.000 1.137 727 M CB -1.607 31.040 32.600 0.079 0.000 1.378 727 M HN 0.345 nan 8.290 nan 0.000 0.426 728 H N -0.434 118.869 119.070 0.389 0.000 2.293 728 H HA -0.061 4.497 4.556 0.003 0.000 0.300 728 H C 2.133 177.664 175.328 0.338 0.000 1.082 728 H CA 1.602 57.881 56.048 0.385 0.000 1.308 728 H CB -0.645 29.394 29.762 0.462 0.000 1.375 728 H HN 0.272 nan 8.280 nan 0.000 0.495 729 F N -0.312 119.903 119.950 0.442 0.000 2.186 729 F HA -0.182 4.348 4.527 0.005 0.000 0.299 729 F C 2.583 178.594 175.800 0.353 0.000 1.090 729 F CA 0.847 59.069 58.000 0.370 0.000 1.307 729 F CB -0.579 38.570 39.000 0.249 0.000 1.019 729 F HN 0.094 nan 8.300 nan 0.000 0.489 730 Y N 0.740 121.258 120.300 0.363 0.000 2.097 730 Y HA -0.148 4.403 4.550 0.003 0.000 0.282 730 Y C 2.508 178.511 175.900 0.171 0.000 1.152 730 Y CA 1.586 59.820 58.100 0.224 0.000 1.136 730 Y CB -1.039 37.529 38.460 0.180 0.000 0.975 730 Y HN 0.005 nan 8.280 nan 0.000 0.498 731 G N -0.886 108.024 108.800 0.185 0.000 2.421 731 G HA2 -0.346 3.616 3.960 0.003 0.000 0.216 731 G HA3 -0.346 3.616 3.960 0.003 0.000 0.216 731 G C 1.466 176.381 174.900 0.026 0.000 1.171 731 G CA 0.832 45.996 45.100 0.107 0.000 0.775 731 G HN 0.649 nan 8.290 nan 0.000 0.543 732 W N 1.634 122.811 121.300 -0.206 0.000 2.317 732 W HA -0.123 4.538 4.660 0.002 0.000 0.318 732 W C 2.579 178.849 176.519 -0.416 0.000 1.227 732 W CA 1.999 58.967 57.345 -0.628 0.000 1.269 732 W CB -0.271 28.729 29.460 -0.767 0.000 1.155 732 W HN 0.170 nan 8.180 nan 0.000 0.484 733 K N -0.208 119.930 120.400 -0.435 0.000 2.148 733 K HA -0.142 4.180 4.320 0.003 0.000 0.204 733 K C 1.925 178.271 176.600 -0.424 0.000 1.050 733 K CA 1.265 57.211 56.287 -0.570 0.000 0.942 733 K CB -0.269 32.058 32.500 -0.288 0.000 0.724 733 K HN -0.066 nan 8.250 nan 0.000 0.446 734 K N -0.219 119.980 120.400 -0.336 0.000 2.442 734 K HA -0.067 4.255 4.320 0.003 0.000 0.198 734 K C 1.059 177.605 176.600 -0.090 0.000 1.044 734 K CA 1.065 57.227 56.287 -0.208 0.000 0.948 734 K CB -0.108 32.270 32.500 -0.203 0.000 0.762 734 K HN 0.455 nan 8.250 nan 0.000 0.472 735 G N 1.597 110.239 108.800 -0.263 0.000 2.147 735 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 735 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 735 G C 0.139 174.955 174.900 -0.139 0.000 1.005 735 G CA -0.001 44.898 45.100 -0.335 0.000 0.713 735 G HN 0.225 nan 8.290 nan 0.000 0.515 736 L N -0.708 120.549 121.223 0.057 0.000 2.506 736 L HA 0.136 4.478 4.340 0.003 0.000 0.281 736 L C 1.926 178.920 176.870 0.207 0.000 1.228 736 L CA 0.509 55.472 54.840 0.205 0.000 0.850 736 L CB 0.319 42.497 42.059 0.198 0.000 1.110 736 L HN 0.216 nan 8.230 nan 0.000 0.496 737 K N 0.774 121.292 120.400 0.197 0.000 2.056 737 K HA 0.038 4.360 4.320 0.003 0.000 0.205 737 K C 0.493 177.196 176.600 0.172 0.000 1.035 737 K CA 0.768 57.149 56.287 0.158 0.000 0.955 737 K CB -0.044 32.520 32.500 0.106 0.000 0.769 737 K HN 0.531 nan 8.250 nan 0.000 0.447 738 T N 1.549 116.164 114.554 0.101 0.000 2.987 738 T HA 0.115 4.467 4.350 0.003 0.000 0.288 738 T C 1.012 175.772 174.700 0.101 0.000 0.981 738 T CA -0.291 61.841 62.100 0.054 0.000 1.031 738 T CB 0.979 69.831 68.868 -0.027 0.000 0.976 738 T HN 0.401 nan 8.240 nan 0.000 0.612 739 G N 3.040 111.931 108.800 0.151 0.000 2.402 739 G HA2 0.029 3.991 3.960 0.003 0.000 0.216 739 G HA3 0.029 3.991 3.960 0.003 0.000 0.216 739 G C 0.405 175.452 174.900 0.245 0.000 1.162 739 G CA 0.377 45.682 45.100 0.341 0.000 0.777 739 G HN 0.568 nan 8.290 nan 0.000 0.539 740 M N -1.239 118.464 119.600 0.172 0.000 2.322 740 M HA 0.408 4.890 4.480 0.003 0.000 0.285 740 M C -0.954 175.450 176.300 0.174 0.000 1.119 740 M CA -0.905 54.506 55.300 0.185 0.000 0.953 740 M CB 1.887 34.650 32.600 0.271 0.000 1.701 740 M HN 0.116 nan 8.290 nan 0.000 0.479 741 Y N 3.972 124.224 120.300 -0.079 0.000 3.352 741 Y HA 0.360 4.912 4.550 0.003 0.000 0.249 741 Y C -0.762 175.027 175.900 -0.185 0.000 0.874 741 Y CA 0.166 58.063 58.100 -0.339 0.000 1.090 741 Y CB -0.236 38.031 38.460 -0.321 0.000 1.167 741 Y HN 0.565 nan 8.280 nan 0.000 0.495 742 Y N 1.677 121.697 120.300 -0.468 0.000 2.346 742 Y HA 0.210 4.762 4.550 0.003 0.000 0.330 742 Y C 0.395 176.181 175.900 -0.191 0.000 1.178 742 Y CA -0.259 57.687 58.100 -0.255 0.000 1.331 742 Y CB 0.440 38.647 38.460 -0.423 0.000 1.253 742 Y HN 0.156 nan 8.280 nan 0.000 0.529 743 L N 6.199 127.482 121.223 0.101 0.000 2.312 743 L HA 0.313 4.655 4.340 0.003 0.000 0.287 743 L C -0.467 176.409 176.870 0.009 0.000 1.091 743 L CA -0.081 54.766 54.840 0.012 0.000 0.846 743 L CB -0.258 41.832 42.059 0.053 0.000 1.219 743 L HN 0.705 nan 8.230 nan 0.000 0.439 744 R N 3.394 123.812 120.500 -0.137 0.000 2.349 744 R HA 0.432 4.774 4.340 0.003 0.000 0.299 744 R C -0.148 176.332 176.300 0.300 0.000 1.027 744 R CA -0.288 55.813 56.100 0.001 0.000 0.958 744 R CB 1.930 32.127 30.300 -0.171 0.000 1.047 744 R HN 0.618 nan 8.270 nan 0.000 0.468 745 T N 0.474 115.253 114.554 0.375 0.000 2.565 745 T HA 0.368 4.720 4.350 0.003 0.000 0.266 745 T C -1.232 173.528 174.700 0.100 0.000 0.905 745 T CA -0.226 62.070 62.100 0.327 0.000 1.122 745 T CB 1.067 70.027 68.868 0.154 0.000 1.437 745 T HN 0.616 nan 8.240 nan 0.000 0.506 746 Q N 0.000 119.773 119.800 -0.044 0.000 2.315 746 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 746 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 746 Q CB 0.000 28.626 28.738 -0.187 0.000 1.108 746 Q HN 0.000 nan 8.270 nan 0.000 0.481