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 3gay_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGTLGG IEXXXXNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.057 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 L N 1.085 122.339 121.223 0.052 0.000 2.513 3 L HA 0.464 4.813 4.340 0.015 0.000 0.272 3 L C -0.374 176.546 176.870 0.082 0.000 1.187 3 L CA -0.008 54.867 54.840 0.058 0.000 0.895 3 L CB -0.159 41.929 42.059 0.048 0.000 1.147 3 L HN 0.691 nan 8.230 nan 0.000 0.483 4 C N 4.497 123.858 119.300 0.103 0.000 2.634 4 C HA 0.778 5.247 4.460 0.015 0.000 0.313 4 C C 0.491 175.572 174.990 0.152 0.000 1.198 4 C CA -0.034 59.072 59.018 0.148 0.000 1.605 4 C CB 1.166 29.024 27.740 0.197 0.000 2.196 4 C HN 1.026 nan 8.230 nan 0.000 0.486 5 T N 2.695 117.362 114.554 0.190 0.000 2.898 5 T HA 0.244 4.603 4.350 0.015 0.000 0.301 5 T C 0.889 175.695 174.700 0.177 0.000 1.049 5 T CA -0.433 61.797 62.100 0.216 0.000 1.095 5 T CB 0.823 69.897 68.868 0.342 0.000 0.976 5 T HN 0.730 nan 8.240 nan 0.000 0.539 6 L N 0.922 122.241 121.223 0.159 0.000 2.109 6 L HA 0.129 4.478 4.340 0.015 0.000 0.207 6 L C 2.882 179.788 176.870 0.059 0.000 1.086 6 L CA 1.504 56.392 54.840 0.080 0.000 0.760 6 L CB -0.825 41.273 42.059 0.064 0.000 0.910 6 L HN 0.846 nan 8.230 nan 0.000 0.437 7 R N -0.839 119.735 120.500 0.122 0.000 2.083 7 R HA -0.250 4.099 4.340 0.015 0.000 0.237 7 R C 2.368 178.597 176.300 -0.118 0.000 1.137 7 R CA 2.180 58.290 56.100 0.016 0.000 0.951 7 R CB -0.333 29.998 30.300 0.052 0.000 0.851 7 R HN 0.596 nan 8.270 nan 0.000 0.434 8 Q N 0.101 119.876 119.800 -0.041 0.000 2.020 8 Q HA -0.190 4.159 4.340 0.015 0.000 0.198 8 Q C 2.245 178.102 176.000 -0.239 0.000 0.974 8 Q CA 1.766 57.481 55.803 -0.147 0.000 0.829 8 Q CB -0.103 28.666 28.738 0.051 0.000 0.894 8 Q HN 0.409 nan 8.270 nan 0.000 0.433 9 M N 0.162 119.706 119.600 -0.093 0.000 2.073 9 M HA -0.209 4.280 4.480 0.015 0.000 0.258 9 M C 1.795 178.023 176.300 -0.121 0.000 1.070 9 M CA 1.588 56.850 55.300 -0.063 0.000 1.103 9 M CB -0.016 32.635 32.600 0.085 0.000 1.321 9 M HN 0.330 nan 8.290 nan 0.000 0.405 10 L N -0.941 120.211 121.223 -0.118 0.000 2.291 10 L HA -0.026 4.323 4.340 0.015 0.000 0.214 10 L C 2.543 179.283 176.870 -0.217 0.000 1.120 10 L CA 0.808 55.554 54.840 -0.157 0.000 0.799 10 L CB -1.151 40.834 42.059 -0.122 0.000 0.925 10 L HN 0.493 nan 8.230 nan 0.000 0.446 11 G N -0.384 108.279 108.800 -0.229 0.000 2.408 11 G HA2 -0.199 3.770 3.960 0.015 0.000 0.217 11 G HA3 -0.199 3.770 3.960 0.015 0.000 0.217 11 G C 1.494 176.231 174.900 -0.270 0.000 1.150 11 G CA 0.244 45.193 45.100 -0.251 0.000 0.776 11 G HN 0.242 nan 8.290 nan 0.000 0.542 12 E N 0.795 120.809 120.200 -0.311 0.000 2.072 12 E HA -0.040 4.319 4.350 0.015 0.000 0.191 12 E C 2.954 179.338 176.600 -0.359 0.000 0.985 12 E CA 0.950 57.205 56.400 -0.242 0.000 0.801 12 E CB -0.354 29.123 29.700 -0.372 0.000 0.750 12 E HN 0.357 nan 8.360 nan 0.000 0.452 13 A N 1.507 123.974 122.820 -0.589 0.000 1.902 13 A HA -0.190 4.139 4.320 0.015 0.000 0.217 13 A C 2.210 179.375 177.584 -0.698 0.000 1.181 13 A CA 1.616 52.948 52.037 -1.176 0.000 0.623 13 A CB -0.472 18.132 19.000 -0.661 0.000 0.818 13 A HN 0.105 nan 8.150 nan 0.000 0.443 14 R N -0.093 120.164 120.500 -0.405 0.000 2.075 14 R HA -0.142 4.207 4.340 0.015 0.000 0.232 14 R C 2.262 178.404 176.300 -0.264 0.000 1.126 14 R CA 1.841 57.770 56.100 -0.284 0.000 0.963 14 R CB -0.240 29.932 30.300 -0.214 0.000 0.858 14 R HN 0.546 nan 8.270 nan 0.000 0.435 15 K N -0.781 119.453 120.400 -0.278 0.000 2.148 15 K HA -0.146 4.183 4.320 0.015 0.000 0.204 15 K C 0.961 177.317 176.600 -0.406 0.000 1.050 15 K CA 1.313 57.415 56.287 -0.309 0.000 0.942 15 K CB 0.065 32.379 32.500 -0.310 0.000 0.724 15 K HN 0.401 nan 8.250 nan 0.000 0.446 16 H N 0.371 119.310 119.070 -0.218 0.000 2.549 16 H HA 0.169 4.734 4.556 0.016 0.000 0.279 16 H C -0.346 174.935 175.328 -0.078 0.000 1.018 16 H CA 0.136 56.127 56.048 -0.097 0.000 1.175 16 H CB 0.586 30.341 29.762 -0.011 0.000 1.485 16 H HN 0.125 nan 8.280 nan 0.000 0.543 17 K N 0.793 121.127 120.400 -0.110 0.000 3.244 17 K HA -0.220 4.109 4.320 0.015 0.000 0.270 17 K C -1.014 175.605 176.600 0.031 0.000 1.016 17 K CA 0.573 56.820 56.287 -0.067 0.000 0.754 17 K CB -1.898 30.593 32.500 -0.015 0.000 1.326 17 K HN 0.445 nan 8.250 nan 0.000 0.465 18 Y N -2.674 117.604 120.300 -0.037 0.000 2.634 18 Y HA 0.795 5.353 4.550 0.014 0.000 0.340 18 Y C 0.341 176.213 175.900 -0.047 0.000 1.058 18 Y CA -1.036 57.050 58.100 -0.022 0.000 1.081 18 Y CB 1.344 39.783 38.460 -0.035 0.000 1.295 18 Y HN -0.035 nan 8.280 nan 0.000 0.487 19 G N 0.113 109.061 108.800 0.246 0.000 2.481 19 G HA2 0.585 4.554 3.960 0.015 0.000 0.315 19 G HA3 0.585 4.554 3.960 0.015 0.000 0.315 19 G C -2.023 172.977 174.900 0.167 0.000 1.231 19 G CA -1.125 44.000 45.100 0.042 0.000 0.968 19 G HN 0.627 nan 8.290 nan 0.000 0.482 20 V N 0.811 120.749 119.914 0.039 0.000 2.417 20 V HA 0.642 4.771 4.120 0.015 0.000 0.291 20 V C 0.995 177.045 176.094 -0.072 0.000 1.024 20 V CA -0.570 61.786 62.300 0.094 0.000 0.861 20 V CB 1.312 33.187 31.823 0.087 0.000 0.985 20 V HN 0.976 nan 8.190 nan 0.000 0.436 21 G N 3.282 112.113 108.800 0.051 0.000 2.398 21 G HA2 0.503 4.472 3.960 0.015 0.000 0.246 21 G HA3 0.503 4.472 3.960 0.015 0.000 0.246 21 G C -0.036 174.365 174.900 -0.833 0.000 1.289 21 G CA 0.201 45.083 45.100 -0.363 0.000 0.869 21 G HN 1.159 nan 8.290 nan 0.000 0.543 22 A N 2.151 124.443 122.820 -0.878 0.000 2.285 22 A HA 0.710 5.039 4.320 0.015 0.000 0.310 22 A C -0.975 176.241 177.584 -0.614 0.000 1.266 22 A CA -0.631 51.062 52.037 -0.574 0.000 0.832 22 A CB 0.465 19.261 19.000 -0.342 0.000 1.163 22 A HN 0.517 nan 8.150 nan 0.000 0.499 23 F N 1.354 121.334 119.950 0.050 0.000 2.427 23 F HA 0.356 4.891 4.527 0.013 0.000 0.346 23 F C 0.399 176.227 175.800 0.047 0.000 1.120 23 F CA -0.922 57.109 58.000 0.051 0.000 1.033 23 F CB 1.374 40.402 39.000 0.047 0.000 1.126 23 F HN 0.537 nan 8.300 nan 0.000 0.462 24 N N 1.780 120.603 118.700 0.205 0.000 2.497 24 N HA 0.452 5.201 4.740 0.015 0.000 0.268 24 N C -0.809 174.778 175.510 0.129 0.000 1.171 24 N CA -0.245 52.889 53.050 0.139 0.000 0.948 24 N CB 1.024 39.569 38.487 0.098 0.000 1.069 24 N HN 0.445 nan 8.380 nan 0.000 0.460 25 V N -0.253 119.728 119.914 0.113 0.000 2.914 25 V HA 0.616 4.745 4.120 0.015 0.000 0.314 25 V C -0.023 176.127 176.094 0.094 0.000 1.084 25 V CA -0.725 61.633 62.300 0.096 0.000 0.963 25 V CB 2.412 34.295 31.823 0.100 0.000 1.025 25 V HN 0.672 nan 8.190 nan 0.000 0.432 26 N N 1.470 120.223 118.700 0.088 0.000 2.028 26 N HA 0.123 4.872 4.740 0.015 0.000 0.230 26 N C -0.372 175.270 175.510 0.221 0.000 1.354 26 N CA 0.482 53.604 53.050 0.119 0.000 0.855 26 N CB 0.970 39.423 38.487 -0.056 0.000 1.111 26 N HN 0.976 nan 8.380 nan 0.000 0.480 27 N N -0.630 118.165 118.700 0.159 0.000 3.277 27 N HA 0.116 4.865 4.740 0.015 0.000 0.278 27 N C 0.329 175.899 175.510 0.101 0.000 1.544 27 N CA -0.604 52.542 53.050 0.160 0.000 0.869 27 N CB 0.601 39.206 38.487 0.197 0.000 1.584 27 N HN -0.232 nan 8.380 nan 0.000 0.564 28 M N 0.121 119.768 119.600 0.078 0.000 2.067 28 M HA -0.075 4.414 4.480 0.015 0.000 0.260 28 M C 0.900 177.224 176.300 0.039 0.000 1.069 28 M CA 2.072 57.405 55.300 0.055 0.000 1.117 28 M CB -0.255 32.368 32.600 0.039 0.000 1.334 28 M HN 0.666 nan 8.290 nan 0.000 0.407 29 E N 0.194 120.411 120.200 0.028 0.000 2.153 29 E HA -0.226 4.133 4.350 0.015 0.000 0.194 29 E C 1.992 178.597 176.600 0.009 0.000 0.988 29 E CA 1.535 57.941 56.400 0.011 0.000 0.811 29 E CB -0.172 29.529 29.700 0.002 0.000 0.746 29 E HN 0.637 nan 8.360 nan 0.000 0.466 30 Q N -0.062 119.751 119.800 0.022 0.000 2.046 30 Q HA -0.094 4.255 4.340 0.015 0.000 0.200 30 Q C 2.274 178.283 176.000 0.016 0.000 0.975 30 Q CA 1.112 56.923 55.803 0.014 0.000 0.836 30 Q CB -0.107 28.649 28.738 0.030 0.000 0.896 30 Q HN 0.337 nan 8.270 nan 0.000 0.428 31 I N 0.748 121.341 120.570 0.039 0.000 2.226 31 I HA -0.317 3.862 4.170 0.015 0.000 0.245 31 I C 2.350 178.486 176.117 0.031 0.000 1.100 31 I CA 1.310 62.637 61.300 0.046 0.000 1.374 31 I CB -0.234 37.804 38.000 0.064 0.000 1.057 31 I HN 0.270 nan 8.210 nan 0.000 0.413 32 Q N 0.406 120.222 119.800 0.028 0.000 2.084 32 Q HA -0.148 4.201 4.340 0.015 0.000 0.202 32 Q C 2.375 178.370 176.000 -0.009 0.000 0.978 32 Q CA 1.616 57.434 55.803 0.025 0.000 0.844 32 Q CB -0.435 28.315 28.738 0.019 0.000 0.898 32 Q HN 0.646 nan 8.270 nan 0.000 0.426 33 G N 0.799 109.580 108.800 -0.031 0.000 2.422 33 G HA2 -0.215 3.754 3.960 0.015 0.000 0.218 33 G HA3 -0.215 3.754 3.960 0.015 0.000 0.218 33 G C 1.394 176.227 174.900 -0.111 0.000 1.146 33 G CA 0.593 45.653 45.100 -0.066 0.000 0.769 33 G HN 0.206 nan 8.290 nan 0.000 0.547 34 I N 0.437 120.938 120.570 -0.116 0.000 2.163 34 I HA -0.148 4.031 4.170 0.015 0.000 0.240 34 I C 2.863 178.907 176.117 -0.122 0.000 1.081 34 I CA 0.818 62.009 61.300 -0.182 0.000 1.353 34 I CB -0.172 37.761 38.000 -0.112 0.000 1.054 34 I HN 0.069 nan 8.210 nan 0.000 0.407 35 M N 0.499 120.061 119.600 -0.062 0.000 2.108 35 M HA -0.254 4.235 4.480 0.015 0.000 0.261 35 M C 2.292 178.495 176.300 -0.162 0.000 1.066 35 M CA 1.711 56.954 55.300 -0.096 0.000 1.107 35 M CB -1.268 31.322 32.600 -0.017 0.000 1.356 35 M HN 0.173 nan 8.290 nan 0.000 0.406 36 K N -0.053 120.287 120.400 -0.101 0.000 2.103 36 K HA -0.125 4.204 4.320 0.015 0.000 0.207 36 K C 1.914 178.446 176.600 -0.114 0.000 1.048 36 K CA 1.573 57.804 56.287 -0.094 0.000 0.930 36 K CB 0.006 32.473 32.500 -0.055 0.000 0.716 36 K HN 0.263 nan 8.250 nan 0.000 0.444 37 A N 0.587 123.331 122.820 -0.126 0.000 1.872 37 A HA -0.086 4.243 4.320 0.015 0.000 0.214 37 A C 2.195 179.713 177.584 -0.110 0.000 1.187 37 A CA 1.535 53.495 52.037 -0.128 0.000 0.614 37 A CB -0.701 18.196 19.000 -0.173 0.000 0.826 37 A HN 0.272 nan 8.150 nan 0.000 0.442 38 V N -2.647 117.205 119.914 -0.103 0.000 2.667 38 V HA -0.087 4.042 4.120 0.015 0.000 0.252 38 V C 2.076 178.108 176.094 -0.104 0.000 1.065 38 V CA 1.833 64.096 62.300 -0.062 0.000 1.083 38 V CB -0.920 30.904 31.823 0.001 0.000 0.692 38 V HN 0.162 nan 8.190 nan 0.000 0.468 39 V N 0.468 120.278 119.914 -0.173 0.000 2.379 39 V HA -0.235 3.894 4.120 0.015 0.000 0.245 39 V C 2.760 178.782 176.094 -0.121 0.000 1.044 39 V CA 2.392 64.569 62.300 -0.205 0.000 1.036 39 V CB -0.562 31.034 31.823 -0.378 0.000 0.664 39 V HN 0.667 nan 8.190 nan 0.000 0.453 40 Q N -0.221 119.516 119.800 -0.105 0.000 2.135 40 Q HA -0.173 4.176 4.340 0.015 0.000 0.204 40 Q C 1.882 177.839 176.000 -0.071 0.000 0.981 40 Q CA 1.683 57.440 55.803 -0.076 0.000 0.856 40 Q CB -0.057 28.640 28.738 -0.070 0.000 0.902 40 Q HN 0.602 nan 8.270 nan 0.000 0.425 41 L N 0.375 121.554 121.223 -0.074 0.000 2.592 41 L HA 0.146 4.495 4.340 0.015 0.000 0.227 41 L C -0.054 176.771 176.870 -0.075 0.000 1.127 41 L CA -0.047 54.752 54.840 -0.068 0.000 0.884 41 L CB 0.130 42.155 42.059 -0.057 0.000 1.065 41 L HN 0.088 nan 8.230 nan 0.000 0.457 42 K N 0.992 121.345 120.400 -0.078 0.000 3.451 42 K HA -0.185 4.144 4.320 0.015 0.000 0.273 42 K C 0.062 176.617 176.600 -0.075 0.000 0.944 42 K CA 0.451 56.690 56.287 -0.081 0.000 0.734 42 K CB -1.290 31.156 32.500 -0.090 0.000 1.437 42 K HN 0.321 nan 8.250 nan 0.000 0.454 43 S N 0.472 116.145 115.700 -0.046 0.000 2.536 43 S HA 0.648 5.127 4.470 0.015 0.000 0.298 43 S C -2.454 172.166 174.600 0.034 0.000 1.083 43 S CA -1.727 56.469 58.200 -0.006 0.000 0.995 43 S CB 1.636 64.851 63.200 0.025 0.000 1.058 43 S HN 0.067 nan 8.310 nan 0.000 0.488 44 P HA 0.354 nan 4.420 nan 0.000 0.273 44 P C -0.957 176.424 177.300 0.136 0.000 1.250 44 P CA -0.393 62.780 63.100 0.123 0.000 0.793 44 P CB 0.729 32.568 31.700 0.231 0.000 1.011 45 V N 0.445 120.435 119.914 0.127 0.000 3.147 45 V HA 0.455 4.584 4.120 0.015 0.000 0.299 45 V C -1.365 174.782 176.094 0.090 0.000 1.302 45 V CA -0.854 61.530 62.300 0.140 0.000 1.015 45 V CB 2.160 34.088 31.823 0.175 0.000 1.086 45 V HN 0.297 nan 8.190 nan 0.000 0.437 46 I N 5.449 126.045 120.570 0.044 0.000 2.406 46 I HA 0.496 4.675 4.170 0.015 0.000 0.290 46 I C -0.740 175.400 176.117 0.038 0.000 0.999 46 I CA -0.488 60.810 61.300 -0.003 0.000 1.124 46 I CB 1.776 39.711 38.000 -0.109 0.000 1.289 46 I HN 0.369 nan 8.210 nan 0.000 0.441 47 L N 7.014 128.267 121.223 0.049 0.000 2.287 47 L HA 0.471 4.820 4.340 0.015 0.000 0.287 47 L C -0.419 176.481 176.870 0.051 0.000 1.022 47 L CA -0.609 54.276 54.840 0.074 0.000 0.814 47 L CB 1.292 43.379 42.059 0.047 0.000 1.217 47 L HN 0.613 nan 8.230 nan 0.000 0.420 48 Q N 2.463 122.322 119.800 0.098 0.000 2.342 48 Q HA 0.649 4.998 4.340 0.015 0.000 0.267 48 Q C -1.401 174.686 176.000 0.145 0.000 1.038 48 Q CA -0.845 55.042 55.803 0.141 0.000 0.832 48 Q CB 2.371 31.243 28.738 0.223 0.000 1.323 48 Q HN 0.482 nan 8.270 nan 0.000 0.448 49 C N 2.056 121.474 119.300 0.196 0.000 2.319 49 C HA 0.651 5.120 4.460 0.015 0.000 0.323 49 C C 0.606 175.728 174.990 0.219 0.000 1.277 49 C CA -0.627 58.531 59.018 0.233 0.000 1.517 49 C CB 0.732 28.688 27.740 0.359 0.000 2.206 49 C HN 0.970 nan 8.230 nan 0.000 0.486 50 S N 3.010 118.807 115.700 0.161 0.000 2.655 50 S HA 0.380 4.859 4.470 0.015 0.000 0.265 50 S C 0.916 175.586 174.600 0.116 0.000 1.240 50 S CA -0.521 57.761 58.200 0.137 0.000 0.986 50 S CB 0.737 64.003 63.200 0.111 0.000 0.985 50 S HN 0.711 nan 8.310 nan 0.000 0.562 51 R N 0.396 120.949 120.500 0.089 0.000 2.115 51 R HA 0.091 4.440 4.340 0.015 0.000 0.230 51 R C 2.468 178.814 176.300 0.078 0.000 1.111 51 R CA 1.354 57.493 56.100 0.065 0.000 0.976 51 R CB -1.132 29.196 30.300 0.046 0.000 0.870 51 R HN 0.833 nan 8.270 nan 0.000 0.445 52 G N 0.543 109.388 108.800 0.075 0.000 2.418 52 G HA2 -0.260 3.709 3.960 0.015 0.000 0.217 52 G HA3 -0.260 3.709 3.960 0.015 0.000 0.217 52 G C 1.548 176.519 174.900 0.119 0.000 1.158 52 G CA 0.738 45.885 45.100 0.078 0.000 0.771 52 G HN 0.410 nan 8.290 nan 0.000 0.545 53 A N 0.564 123.453 122.820 0.115 0.000 1.902 53 A HA 0.113 4.442 4.320 0.015 0.000 0.217 53 A C 2.424 180.137 177.584 0.215 0.000 1.181 53 A CA 1.209 53.342 52.037 0.160 0.000 0.623 53 A CB -0.399 18.685 19.000 0.140 0.000 0.818 53 A HN 0.350 nan 8.150 nan 0.000 0.443 54 L N -0.718 120.608 121.223 0.171 0.000 2.141 54 L HA -0.172 4.177 4.340 0.015 0.000 0.209 54 L C 2.627 179.581 176.870 0.140 0.000 1.094 54 L CA 1.805 56.737 54.840 0.154 0.000 0.763 54 L CB -0.354 41.763 42.059 0.097 0.000 0.908 54 L HN 0.484 nan 8.230 nan 0.000 0.437 55 K N -0.370 120.110 120.400 0.135 0.000 2.062 55 K HA -0.245 4.084 4.320 0.015 0.000 0.205 55 K C 2.325 179.015 176.600 0.151 0.000 1.051 55 K CA 1.341 57.700 56.287 0.119 0.000 0.941 55 K CB -0.248 32.313 32.500 0.103 0.000 0.719 55 K HN 0.114 nan 8.250 nan 0.000 0.440 56 Y N 1.526 121.862 120.300 0.059 0.000 2.207 56 Y HA -0.205 4.352 4.550 0.012 0.000 0.287 56 Y C 1.903 177.842 175.900 0.065 0.000 1.156 56 Y CA 2.045 60.177 58.100 0.054 0.000 1.182 56 Y CB -0.114 38.376 38.460 0.050 0.000 0.979 56 Y HN 0.187 nan 8.280 nan 0.000 0.521 57 S N -1.358 114.429 115.700 0.144 0.000 2.572 57 S HA 0.115 4.594 4.470 0.015 0.000 0.228 57 S C 0.080 174.802 174.600 0.203 0.000 0.963 57 S CA 0.224 58.495 58.200 0.119 0.000 0.939 57 S CB -0.281 63.054 63.200 0.226 0.000 0.804 57 S HN 0.494 nan 8.310 nan 0.000 0.480 58 D N 1.094 121.576 120.400 0.137 0.000 2.811 58 D HA -0.282 4.367 4.640 0.015 0.000 0.231 58 D C 0.814 177.178 176.300 0.107 0.000 1.157 58 D CA 1.158 55.237 54.000 0.130 0.000 0.716 58 D CB -1.779 39.131 40.800 0.183 0.000 1.077 58 D HN 0.589 nan 8.370 nan 0.000 0.428 59 M N -2.139 117.529 119.600 0.115 0.000 2.738 59 M HA -0.403 4.086 4.480 0.015 0.000 0.123 59 M C 1.707 178.060 176.300 0.089 0.000 0.727 59 M CA 2.592 57.949 55.300 0.095 0.000 0.466 59 M CB -1.466 31.160 32.600 0.044 0.000 1.757 59 M HN 0.345 nan 8.290 nan 0.000 0.247 60 I N -0.265 120.315 120.570 0.016 0.000 2.208 60 I HA -0.306 3.873 4.170 0.015 0.000 0.245 60 I C 2.080 178.155 176.117 -0.070 0.000 1.097 60 I CA 2.084 63.344 61.300 -0.066 0.000 1.363 60 I CB -0.114 37.771 38.000 -0.192 0.000 1.051 60 I HN 0.366 nan 8.210 nan 0.000 0.413 61 Y N -0.204 120.123 120.300 0.045 0.000 2.224 61 Y HA -0.242 4.305 4.550 -0.005 0.000 0.289 61 Y C 2.151 178.091 175.900 0.067 0.000 1.146 61 Y CA 1.196 59.322 58.100 0.043 0.000 1.182 61 Y CB -0.473 38.001 38.460 0.024 0.000 0.983 61 Y HN 0.211 nan 8.280 nan 0.000 0.524 62 L N 0.588 121.952 121.223 0.234 0.000 2.109 62 L HA -0.116 4.233 4.340 0.015 0.000 0.207 62 L C 2.366 179.335 176.870 0.165 0.000 1.086 62 L CA 1.642 56.602 54.840 0.199 0.000 0.760 62 L CB -0.712 41.478 42.059 0.219 0.000 0.910 62 L HN 0.101 nan 8.230 nan 0.000 0.437 63 K N -0.703 119.795 120.400 0.164 0.000 2.032 63 K HA -0.213 4.116 4.320 0.015 0.000 0.209 63 K C 2.052 178.708 176.600 0.094 0.000 1.048 63 K CA 1.369 57.745 56.287 0.148 0.000 0.927 63 K CB 0.016 32.595 32.500 0.132 0.000 0.712 63 K HN 0.137 nan 8.250 nan 0.000 0.441 64 K N 0.812 121.256 120.400 0.072 0.000 2.097 64 K HA -0.097 4.232 4.320 0.015 0.000 0.205 64 K C 2.220 178.860 176.600 0.067 0.000 1.050 64 K CA 0.993 57.312 56.287 0.053 0.000 0.938 64 K CB -0.269 32.250 32.500 0.030 0.000 0.718 64 K HN 0.272 nan 8.250 nan 0.000 0.442 65 L N 0.300 121.579 121.223 0.093 0.000 2.083 65 L HA -0.219 4.130 4.340 0.015 0.000 0.209 65 L C 2.618 179.529 176.870 0.067 0.000 1.083 65 L CA 0.897 55.789 54.840 0.086 0.000 0.752 65 L CB -0.415 41.708 42.059 0.106 0.000 0.899 65 L HN 0.166 nan 8.230 nan 0.000 0.433 66 C N -0.227 119.112 119.300 0.064 0.000 2.440 66 C HA -0.127 4.342 4.460 0.015 0.000 0.278 66 C C 2.603 177.614 174.990 0.036 0.000 1.295 66 C CA 0.511 59.552 59.018 0.039 0.000 1.738 66 C CB -0.685 27.057 27.740 0.003 0.000 1.987 66 C HN 0.509 nan 8.230 nan 0.000 0.492 67 E N 1.010 121.234 120.200 0.040 0.000 2.085 67 E HA -0.197 4.162 4.350 0.015 0.000 0.194 67 E C 2.373 178.987 176.600 0.024 0.000 0.994 67 E CA 1.388 57.807 56.400 0.032 0.000 0.801 67 E CB -0.260 29.458 29.700 0.031 0.000 0.743 67 E HN 0.677 nan 8.360 nan 0.000 0.453 68 A N 1.597 124.432 122.820 0.026 0.000 1.883 68 A HA -0.195 4.134 4.320 0.015 0.000 0.217 68 A C 2.418 180.005 177.584 0.005 0.000 1.186 68 A CA 1.958 54.002 52.037 0.011 0.000 0.624 68 A CB -0.766 18.245 19.000 0.019 0.000 0.822 68 A HN 0.313 nan 8.150 nan 0.000 0.444 69 A N -0.480 122.365 122.820 0.041 0.000 1.902 69 A HA -0.044 4.285 4.320 0.015 0.000 0.217 69 A C 2.189 179.826 177.584 0.089 0.000 1.181 69 A CA 1.555 53.647 52.037 0.093 0.000 0.623 69 A CB -0.646 18.419 19.000 0.109 0.000 0.818 69 A HN 0.471 nan 8.150 nan 0.000 0.443 70 L N -0.882 120.374 121.223 0.056 0.000 2.046 70 L HA -0.212 4.137 4.340 0.015 0.000 0.208 70 L C 2.661 179.547 176.870 0.027 0.000 1.077 70 L CA 1.937 56.806 54.840 0.049 0.000 0.747 70 L CB -0.375 41.705 42.059 0.035 0.000 0.896 70 L HN 0.602 nan 8.230 nan 0.000 0.432 71 E N 0.306 120.506 120.200 -0.000 0.000 2.107 71 E HA -0.252 4.107 4.350 0.015 0.000 0.191 71 E C 2.218 178.777 176.600 -0.069 0.000 0.982 71 E CA 0.911 57.297 56.400 -0.023 0.000 0.809 71 E CB 0.128 29.814 29.700 -0.023 0.000 0.756 71 E HN 0.285 nan 8.360 nan 0.000 0.459 72 K N -0.525 119.792 120.400 -0.137 0.000 2.148 72 K HA -0.104 4.225 4.320 0.015 0.000 0.204 72 K C 0.199 176.524 176.600 -0.457 0.000 1.050 72 K CA 0.952 57.035 56.287 -0.340 0.000 0.942 72 K CB 0.167 32.363 32.500 -0.507 0.000 0.724 72 K HN 0.194 nan 8.250 nan 0.000 0.446 73 H N 0.144 119.213 119.070 -0.002 0.000 2.336 73 H HA 0.155 4.728 4.556 0.027 0.000 0.230 73 H C -2.102 173.222 175.328 -0.005 0.000 1.426 73 H CA -1.843 54.202 56.048 -0.005 0.000 1.359 73 H CB 1.361 31.121 29.762 -0.003 0.000 1.555 73 H HN 0.225 nan 8.280 nan 0.000 0.512 74 P HA -0.128 nan 4.420 nan 0.000 0.219 74 P C 0.577 177.897 177.300 0.032 0.000 1.146 74 P CA 1.003 64.126 63.100 0.039 0.000 0.808 74 P CB 0.601 32.310 31.700 0.015 0.000 0.779 75 D N -0.762 119.658 120.400 0.033 0.000 2.355 75 D HA 0.066 4.715 4.640 0.015 0.000 0.218 75 D C 0.771 177.059 176.300 -0.020 0.000 1.004 75 D CA 0.382 54.381 54.000 -0.001 0.000 0.880 75 D CB 0.106 40.901 40.800 -0.007 0.000 0.911 75 D HN 0.192 nan 8.370 nan 0.000 0.528 76 I N 1.928 122.503 120.570 0.008 0.000 2.331 76 I HA 0.230 4.409 4.170 0.015 0.000 0.292 76 I C -2.310 173.811 176.117 0.008 0.000 0.998 76 I CA -2.730 58.563 61.300 -0.011 0.000 1.267 76 I CB 1.121 39.118 38.000 -0.005 0.000 1.386 76 I HN -0.401 nan 8.210 nan 0.000 0.476 77 P HA 0.342 nan 4.420 nan 0.000 0.276 77 P C -0.627 176.726 177.300 0.088 0.000 1.243 77 P CA 0.147 63.283 63.100 0.061 0.000 0.768 77 P CB 0.525 32.285 31.700 0.099 0.000 0.856 78 I N 3.233 123.855 120.570 0.086 0.000 2.478 78 I HA 0.266 4.445 4.170 0.015 0.000 0.287 78 I C -0.274 175.882 176.117 0.066 0.000 1.042 78 I CA -0.811 60.532 61.300 0.073 0.000 1.067 78 I CB 1.736 39.772 38.000 0.059 0.000 1.233 78 I HN 0.327 nan 8.210 nan 0.000 0.431 79 C N 8.122 127.458 119.300 0.060 0.000 2.330 79 C HA 0.599 5.068 4.460 0.015 0.000 0.344 79 C C -0.164 174.827 174.990 0.002 0.000 1.273 79 C CA -0.422 58.626 59.018 0.050 0.000 1.879 79 C CB -0.046 27.726 27.740 0.053 0.000 2.376 79 C HN 0.560 nan 8.230 nan 0.000 0.534 80 I N 6.058 126.595 120.570 -0.054 0.000 2.339 80 I HA 0.340 4.519 4.170 0.015 0.000 0.290 80 I C -0.188 175.806 176.117 -0.206 0.000 0.994 80 I CA 0.119 61.261 61.300 -0.263 0.000 1.191 80 I CB 0.793 38.485 38.000 -0.513 0.000 1.343 80 I HN 0.818 nan 8.210 nan 0.000 0.458 81 H N 5.834 124.773 119.070 -0.219 0.000 2.589 81 H HA 0.509 5.073 4.556 0.013 0.000 0.351 81 H C -1.261 174.230 175.328 0.271 0.000 1.074 81 H CA -0.746 55.345 56.048 0.071 0.000 1.203 81 H CB 1.903 31.689 29.762 0.041 0.000 1.558 81 H HN 0.478 nan 8.280 nan 0.000 0.522 82 L N 4.444 125.698 121.223 0.051 0.000 2.325 82 L HA 0.255 4.604 4.340 0.015 0.000 0.284 82 L C -0.472 176.219 176.870 -0.297 0.000 1.089 82 L CA -0.044 54.829 54.840 0.055 0.000 0.836 82 L CB 0.154 42.211 42.059 -0.002 0.000 1.184 82 L HN 0.692 nan 8.230 nan 0.000 0.444 83 D N 4.040 124.413 120.400 -0.046 0.000 2.302 83 D HA 0.148 4.797 4.640 0.015 0.000 0.248 83 D C 0.130 176.479 176.300 0.081 0.000 1.094 83 D CA 0.428 54.435 54.000 0.012 0.000 0.897 83 D CB 0.385 41.283 40.800 0.163 0.000 1.200 83 D HN 0.617 nan 8.370 nan 0.000 0.429 84 H N 1.220 120.368 119.070 0.129 0.000 2.604 84 H HA -0.148 4.416 4.556 0.014 0.000 0.321 84 H C 0.538 175.902 175.328 0.060 0.000 1.132 84 H CA 0.955 57.070 56.048 0.112 0.000 1.129 84 H CB -1.457 28.382 29.762 0.129 0.000 1.526 84 H HN 0.428 nan 8.280 nan 0.000 0.415 85 G N 0.948 109.794 108.800 0.076 0.000 2.441 85 G HA2 0.198 4.167 3.960 0.015 0.000 0.243 85 G HA3 0.198 4.167 3.960 0.015 0.000 0.243 85 G C 1.013 175.957 174.900 0.073 0.000 1.281 85 G CA 0.203 45.331 45.100 0.048 0.000 0.854 85 G HN 0.445 nan 8.290 nan 0.000 0.560 86 D N -0.635 119.801 120.400 0.062 0.000 2.423 86 D HA 0.036 4.685 4.640 0.015 0.000 0.212 86 D C 1.030 177.359 176.300 0.048 0.000 1.060 86 D CA 0.785 54.830 54.000 0.075 0.000 0.872 86 D CB 0.226 41.071 40.800 0.075 0.000 1.012 86 D HN 0.509 nan 8.370 nan 0.000 0.503 87 T N -2.729 111.831 114.554 0.011 0.000 2.843 87 T HA 0.340 4.699 4.350 0.015 0.000 0.302 87 T C 0.622 175.291 174.700 -0.052 0.000 1.232 87 T CA -0.809 61.280 62.100 -0.018 0.000 1.009 87 T CB 1.799 70.654 68.868 -0.022 0.000 1.254 87 T HN -0.110 nan 8.240 nan 0.000 0.504 88 L N 0.929 122.104 121.223 -0.080 0.000 2.079 88 L HA 0.029 4.378 4.340 0.015 0.000 0.210 88 L C 2.485 179.263 176.870 -0.153 0.000 1.081 88 L CA 2.408 57.170 54.840 -0.131 0.000 0.752 88 L CB -1.009 40.950 42.059 -0.167 0.000 0.896 88 L HN 0.964 nan 8.230 nan 0.000 0.433 89 E N -0.244 119.884 120.200 -0.119 0.000 2.085 89 E HA -0.216 4.143 4.350 0.015 0.000 0.194 89 E C 2.224 178.766 176.600 -0.097 0.000 0.994 89 E CA 1.842 58.175 56.400 -0.112 0.000 0.801 89 E CB -0.499 29.154 29.700 -0.078 0.000 0.743 89 E HN 0.704 nan 8.360 nan 0.000 0.453 90 S N -0.709 114.947 115.700 -0.075 0.000 2.402 90 S HA -0.091 4.388 4.470 0.015 0.000 0.229 90 S C 2.175 176.715 174.600 -0.101 0.000 1.021 90 S CA 1.027 59.182 58.200 -0.075 0.000 0.974 90 S CB -0.631 62.543 63.200 -0.045 0.000 0.800 90 S HN 0.131 nan 8.310 nan 0.000 0.484 91 V N 2.382 122.245 119.914 -0.085 0.000 2.343 91 V HA -0.166 3.963 4.120 0.015 0.000 0.247 91 V C 2.704 178.765 176.094 -0.054 0.000 1.051 91 V CA 2.002 64.264 62.300 -0.065 0.000 1.036 91 V CB -0.659 31.144 31.823 -0.035 0.000 0.654 91 V HN 0.517 nan 8.190 nan 0.000 0.451 92 K N -0.749 119.590 120.400 -0.102 0.000 2.057 92 K HA -0.152 4.177 4.320 0.015 0.000 0.206 92 K C 2.221 178.795 176.600 -0.045 0.000 1.050 92 K CA 1.495 57.744 56.287 -0.065 0.000 0.935 92 K CB -0.279 32.099 32.500 -0.204 0.000 0.715 92 K HN 0.338 nan 8.250 nan 0.000 0.439 93 M N 1.061 120.603 119.600 -0.097 0.000 2.080 93 M HA -0.185 4.304 4.480 0.015 0.000 0.260 93 M C 2.171 178.343 176.300 -0.214 0.000 1.068 93 M CA 1.919 57.147 55.300 -0.120 0.000 1.109 93 M CB -0.411 32.117 32.600 -0.118 0.000 1.342 93 M HN 0.147 nan 8.290 nan 0.000 0.405 94 A N 0.673 123.294 122.820 -0.332 0.000 1.877 94 A HA -0.156 4.173 4.320 0.015 0.000 0.216 94 A C 2.074 179.441 177.584 -0.362 0.000 1.186 94 A CA 1.691 53.295 52.037 -0.721 0.000 0.620 94 A CB -0.952 17.626 19.000 -0.704 0.000 0.822 94 A HN 0.616 nan 8.150 nan 0.000 0.443 95 I N -0.004 120.511 120.570 -0.091 0.000 2.226 95 I HA -0.249 3.930 4.170 0.015 0.000 0.245 95 I C 1.680 177.827 176.117 0.051 0.000 1.100 95 I CA 1.542 62.876 61.300 0.058 0.000 1.374 95 I CB -0.541 37.543 38.000 0.141 0.000 1.057 95 I HN 0.249 nan 8.210 nan 0.000 0.413 96 D N 0.851 121.263 120.400 0.020 0.000 2.218 96 D HA -0.112 4.537 4.640 0.015 0.000 0.204 96 D C 2.115 178.431 176.300 0.026 0.000 0.976 96 D CA 1.118 55.132 54.000 0.024 0.000 0.853 96 D CB -0.163 40.643 40.800 0.009 0.000 0.939 96 D HN 0.339 nan 8.370 nan 0.000 0.481 97 L N -0.755 120.470 121.223 0.003 0.000 2.610 97 L HA 0.139 4.488 4.340 0.015 0.000 0.232 97 L C 1.529 178.527 176.870 0.214 0.000 1.149 97 L CA 0.500 55.389 54.840 0.082 0.000 0.872 97 L CB -0.042 42.047 42.059 0.050 0.000 0.992 97 L HN 0.146 nan 8.230 nan 0.000 0.447 98 G N -0.816 108.108 108.800 0.207 0.000 2.159 98 G HA2 -0.262 3.707 3.960 0.015 0.000 0.227 98 G HA3 -0.262 3.707 3.960 0.015 0.000 0.227 98 G C 0.283 175.380 174.900 0.328 0.000 0.986 98 G CA -0.640 44.592 45.100 0.220 0.000 0.651 98 G HN 0.193 nan 8.290 nan 0.000 0.523 99 F N 1.522 121.508 119.950 0.059 0.000 2.595 99 F HA 0.278 4.813 4.527 0.014 0.000 0.359 99 F C 1.953 177.803 175.800 0.083 0.000 1.147 99 F CA 0.498 58.542 58.000 0.073 0.000 1.341 99 F CB 0.934 39.974 39.000 0.068 0.000 1.104 99 F HN 0.212 nan 8.300 nan 0.000 0.603 100 S N -0.242 115.588 115.700 0.216 0.000 2.540 100 S HA 0.198 4.677 4.470 0.015 0.000 0.218 100 S C 0.134 174.870 174.600 0.227 0.000 0.977 100 S CA -0.136 58.173 58.200 0.183 0.000 0.918 100 S CB 0.450 63.727 63.200 0.128 0.000 0.806 100 S HN 0.476 nan 8.310 nan 0.000 0.496 101 S N 0.283 116.157 115.700 0.289 0.000 2.543 101 S HA 0.636 5.115 4.470 0.015 0.000 0.274 101 S C -1.362 173.431 174.600 0.321 0.000 1.149 101 S CA -0.253 58.153 58.200 0.342 0.000 0.866 101 S CB 1.478 64.932 63.200 0.423 0.000 1.111 101 S HN 0.990 nan 8.310 nan 0.000 0.457 102 V N 1.753 121.796 119.914 0.216 0.000 3.007 102 V HA 0.757 4.886 4.120 0.015 0.000 0.311 102 V C -0.743 175.346 176.094 -0.009 0.000 1.120 102 V CA -0.942 61.353 62.300 -0.008 0.000 0.980 102 V CB 1.926 33.770 31.823 0.034 0.000 1.033 102 V HN 0.989 nan 8.190 nan 0.000 0.429 103 M N 4.056 123.563 119.600 -0.155 0.000 2.268 103 M HA 0.698 5.187 4.480 0.015 0.000 0.344 103 M C -1.654 174.646 176.300 -0.001 0.000 1.106 103 M CA -0.890 54.410 55.300 -0.000 0.000 1.010 103 M CB 1.549 34.142 32.600 -0.012 0.000 1.649 103 M HN 0.884 nan 8.290 nan 0.000 0.443 104 I N 5.200 125.789 120.570 0.032 0.000 2.354 104 I HA 0.344 4.523 4.170 0.015 0.000 0.286 104 I C -1.268 174.880 176.117 0.052 0.000 1.007 104 I CA -0.098 61.222 61.300 0.033 0.000 1.167 104 I CB 1.052 39.063 38.000 0.018 0.000 1.320 104 I HN 0.566 nan 8.210 nan 0.000 0.458 105 D N 6.487 126.930 120.400 0.071 0.000 2.443 105 D HA 0.565 5.214 4.640 0.015 0.000 0.221 105 D C -0.150 176.224 176.300 0.124 0.000 1.097 105 D CA -0.191 53.858 54.000 0.083 0.000 0.865 105 D CB 1.375 42.272 40.800 0.163 0.000 1.034 105 D HN 0.606 nan 8.370 nan 0.000 0.511 106 A N 2.795 125.683 122.820 0.112 0.000 2.631 106 A HA 0.164 4.493 4.320 0.015 0.000 0.294 106 A C 1.508 179.185 177.584 0.155 0.000 1.156 106 A CA 0.041 52.218 52.037 0.234 0.000 0.963 106 A CB -0.202 18.886 19.000 0.147 0.000 1.202 106 A HN 0.440 nan 8.150 nan 0.000 0.523 107 S N -0.593 115.096 115.700 -0.019 0.000 2.474 107 S HA -0.144 4.335 4.470 0.015 0.000 0.235 107 S C 1.269 175.706 174.600 -0.272 0.000 0.997 107 S CA 1.130 59.217 58.200 -0.188 0.000 0.949 107 S CB -0.690 62.331 63.200 -0.299 0.000 0.766 107 S HN 0.663 nan 8.310 nan 0.000 0.517 108 H N 0.650 119.690 119.070 -0.049 0.000 2.547 108 H HA 0.238 4.803 4.556 0.015 0.000 0.266 108 H C 0.261 175.492 175.328 -0.162 0.000 0.988 108 H CA 0.382 56.359 56.048 -0.119 0.000 1.147 108 H CB -0.051 29.611 29.762 -0.166 0.000 1.365 108 H HN 0.548 nan 8.280 nan 0.000 0.589 109 H N 0.702 119.805 119.070 0.054 0.000 2.495 109 H HA 0.206 4.771 4.556 0.015 0.000 0.350 109 H C -1.902 173.451 175.328 0.043 0.000 1.202 109 H CA -1.819 54.260 56.048 0.051 0.000 1.322 109 H CB 1.002 30.788 29.762 0.041 0.000 1.544 109 H HN 0.063 nan 8.280 nan 0.000 0.565 110 P HA -0.060 nan 4.420 nan 0.000 0.272 110 P C 0.868 178.290 177.300 0.203 0.000 1.230 110 P CA -0.098 63.102 63.100 0.166 0.000 0.788 110 P CB 0.493 32.280 31.700 0.145 0.000 0.949 111 F N 1.996 121.990 119.950 0.073 0.000 2.063 111 F HA -0.345 4.191 4.527 0.016 0.000 0.298 111 F C 1.666 177.541 175.800 0.125 0.000 1.105 111 F CA 2.155 60.216 58.000 0.102 0.000 1.215 111 F CB -0.436 38.613 39.000 0.082 0.000 0.972 111 F HN 0.283 nan 8.300 nan 0.000 0.483 112 D N -0.174 120.436 120.400 0.350 0.000 2.123 112 D HA -0.204 4.445 4.640 0.015 0.000 0.196 112 D C 2.139 178.473 176.300 0.056 0.000 0.992 112 D CA 1.678 55.795 54.000 0.196 0.000 0.833 112 D CB -0.466 40.434 40.800 0.166 0.000 0.954 112 D HN 0.439 nan 8.370 nan 0.000 0.455 113 E N 0.533 120.766 120.200 0.055 0.000 2.158 113 E HA -0.118 4.241 4.350 0.015 0.000 0.191 113 E C 1.712 178.266 176.600 -0.076 0.000 0.982 113 E CA 0.600 56.983 56.400 -0.028 0.000 0.823 113 E CB -0.160 29.530 29.700 -0.016 0.000 0.766 113 E HN 0.011 nan 8.360 nan 0.000 0.468 114 N N 0.015 118.720 118.700 0.009 0.000 2.069 114 N HA -0.143 4.606 4.740 0.015 0.000 0.191 114 N C 1.715 177.251 175.510 0.043 0.000 1.031 114 N CA 1.670 54.751 53.050 0.051 0.000 0.852 114 N CB -0.394 38.133 38.487 0.065 0.000 1.018 114 N HN 0.132 nan 8.380 nan 0.000 0.423 115 V N 1.400 121.276 119.914 -0.064 0.000 2.295 115 V HA -0.171 3.958 4.120 0.015 0.000 0.246 115 V C 2.718 178.702 176.094 -0.183 0.000 1.049 115 V CA 1.825 63.971 62.300 -0.256 0.000 1.024 115 V CB -0.563 31.071 31.823 -0.315 0.000 0.648 115 V HN 0.378 nan 8.190 nan 0.000 0.447 116 R N -0.170 120.260 120.500 -0.116 0.000 2.083 116 R HA -0.156 4.193 4.340 0.015 0.000 0.237 116 R C 2.280 178.513 176.300 -0.111 0.000 1.137 116 R CA 2.034 58.072 56.100 -0.102 0.000 0.951 116 R CB -0.332 29.922 30.300 -0.077 0.000 0.851 116 R HN 0.472 nan 8.270 nan 0.000 0.434 117 I N 0.026 120.523 120.570 -0.121 0.000 2.226 117 I HA -0.245 3.934 4.170 0.015 0.000 0.245 117 I C 2.154 178.218 176.117 -0.089 0.000 1.100 117 I CA 1.540 62.771 61.300 -0.114 0.000 1.374 117 I CB -0.368 37.543 38.000 -0.148 0.000 1.057 117 I HN 0.253 nan 8.210 nan 0.000 0.413 118 T N 0.623 115.130 114.554 -0.079 0.000 2.708 118 T HA -0.168 4.191 4.350 0.015 0.000 0.266 118 T C 1.920 176.534 174.700 -0.142 0.000 1.037 118 T CA 1.206 63.258 62.100 -0.080 0.000 1.146 118 T CB -0.150 68.691 68.868 -0.045 0.000 0.865 118 T HN 0.274 nan 8.240 nan 0.000 0.435 119 K N 0.798 121.092 120.400 -0.176 0.000 2.063 119 K HA -0.172 4.157 4.320 0.015 0.000 0.208 119 K C 2.430 178.955 176.600 -0.124 0.000 1.048 119 K CA 1.475 57.660 56.287 -0.169 0.000 0.928 119 K CB -0.156 32.253 32.500 -0.151 0.000 0.713 119 K HN 0.497 nan 8.250 nan 0.000 0.442 120 E N 0.776 120.917 120.200 -0.099 0.000 2.110 120 E HA -0.174 4.185 4.350 0.015 0.000 0.193 120 E C 1.852 178.419 176.600 -0.055 0.000 0.988 120 E CA 1.061 57.419 56.400 -0.070 0.000 0.804 120 E CB 0.161 29.818 29.700 -0.072 0.000 0.745 120 E HN 0.021 nan 8.360 nan 0.000 0.458 121 V N 0.332 120.203 119.914 -0.071 0.000 2.453 121 V HA -0.191 3.938 4.120 0.015 0.000 0.247 121 V C 2.369 178.412 176.094 -0.084 0.000 1.048 121 V CA 1.194 63.466 62.300 -0.046 0.000 1.049 121 V CB 0.046 31.839 31.823 -0.049 0.000 0.672 121 V HN 0.223 nan 8.190 nan 0.000 0.457 122 V N 0.355 120.156 119.914 -0.188 0.000 2.407 122 V HA -0.274 3.855 4.120 0.015 0.000 0.248 122 V C 2.683 178.571 176.094 -0.344 0.000 1.055 122 V CA 2.039 64.092 62.300 -0.411 0.000 1.049 122 V CB -0.982 30.573 31.823 -0.446 0.000 0.662 122 V HN 0.569 nan 8.190 nan 0.000 0.455 123 A N -1.084 121.646 122.820 -0.151 0.000 1.877 123 A HA -0.275 4.054 4.320 0.015 0.000 0.216 123 A C 2.154 179.732 177.584 -0.009 0.000 1.186 123 A CA 2.166 54.165 52.037 -0.063 0.000 0.620 123 A CB -0.750 18.240 19.000 -0.016 0.000 0.822 123 A HN 0.629 nan 8.150 nan 0.000 0.443 124 Y N 0.332 120.576 120.300 -0.093 0.000 2.163 124 Y HA 0.001 4.559 4.550 0.014 0.000 0.288 124 Y C 2.687 178.559 175.900 -0.048 0.000 1.136 124 Y CA 1.268 59.333 58.100 -0.059 0.000 1.147 124 Y CB -0.458 37.968 38.460 -0.056 0.000 0.987 124 Y HN 0.302 nan 8.280 nan 0.000 0.509 125 A N -0.609 122.221 122.820 0.016 0.000 1.873 125 A HA -0.201 4.128 4.320 0.015 0.000 0.215 125 A C 1.976 179.542 177.584 -0.030 0.000 1.186 125 A CA 1.866 53.890 52.037 -0.021 0.000 0.616 125 A CB -1.291 17.723 19.000 0.023 0.000 0.823 125 A HN 0.732 nan 8.150 nan 0.000 0.442 126 H N -0.859 118.050 119.070 -0.268 0.000 2.456 126 H HA -0.027 4.537 4.556 0.014 0.000 0.296 126 H C 2.397 177.612 175.328 -0.188 0.000 1.079 126 H CA 0.477 56.242 56.048 -0.472 0.000 1.322 126 H CB 0.070 29.363 29.762 -0.781 0.000 1.388 126 H HN 0.577 nan 8.280 nan 0.000 0.538 127 A N 1.128 123.921 122.820 -0.045 0.000 2.019 127 A HA -0.131 4.198 4.320 0.015 0.000 0.219 127 A C 2.114 179.647 177.584 -0.085 0.000 1.164 127 A CA 1.063 53.061 52.037 -0.065 0.000 0.644 127 A CB -0.108 18.809 19.000 -0.137 0.000 0.805 127 A HN 0.337 nan 8.150 nan 0.000 0.449 128 R N -1.764 118.667 120.500 -0.116 0.000 2.334 128 R HA 0.223 4.572 4.340 0.015 0.000 0.216 128 R C 1.223 177.515 176.300 -0.013 0.000 0.905 128 R CA 0.564 56.611 56.100 -0.089 0.000 1.064 128 R CB 0.145 30.364 30.300 -0.136 0.000 1.046 128 R HN 0.660 nan 8.270 nan 0.000 0.508 129 G N 1.022 109.854 108.800 0.054 0.000 2.176 129 G HA2 -0.260 3.709 3.960 0.015 0.000 0.253 129 G HA3 -0.260 3.709 3.960 0.015 0.000 0.253 129 G C 0.254 175.260 174.900 0.178 0.000 0.979 129 G CA 0.061 45.228 45.100 0.110 0.000 0.641 129 G HN 0.148 nan 8.290 nan 0.000 0.530 130 V N 2.183 122.185 119.914 0.147 0.000 2.508 130 V HA 0.463 4.592 4.120 0.015 0.000 0.281 130 V C 1.104 177.356 176.094 0.264 0.000 1.041 130 V CA 0.332 62.743 62.300 0.184 0.000 1.016 130 V CB 1.422 33.325 31.823 0.134 0.000 0.984 130 V HN 0.429 nan 8.190 nan 0.000 0.478 131 S N 3.944 119.820 115.700 0.293 0.000 2.585 131 S HA 0.486 4.965 4.470 0.015 0.000 0.273 131 S C -0.216 174.536 174.600 0.254 0.000 1.339 131 S CA -0.542 57.852 58.200 0.323 0.000 1.028 131 S CB 1.388 64.761 63.200 0.289 0.000 0.906 131 S HN 0.500 nan 8.310 nan 0.000 0.528 132 V N 1.907 121.960 119.914 0.232 0.000 2.531 132 V HA 0.429 4.558 4.120 0.015 0.000 0.301 132 V C -0.116 176.069 176.094 0.151 0.000 1.034 132 V CA -0.692 61.691 62.300 0.137 0.000 0.865 132 V CB 1.653 33.465 31.823 -0.018 0.000 0.995 132 V HN 0.910 nan 8.190 nan 0.000 0.424 133 E N 3.289 123.596 120.200 0.179 0.000 2.179 133 E HA 0.798 5.157 4.350 0.015 0.000 0.275 133 E C -0.605 176.077 176.600 0.135 0.000 0.945 133 E CA -0.392 56.109 56.400 0.168 0.000 0.792 133 E CB 1.987 31.829 29.700 0.237 0.000 1.125 133 E HN 0.869 nan 8.360 nan 0.000 0.397 134 A N 3.750 126.652 122.820 0.135 0.000 2.437 134 A HA 0.610 4.939 4.320 0.015 0.000 0.288 134 A C -1.102 176.496 177.584 0.024 0.000 1.201 134 A CA -0.696 51.419 52.037 0.131 0.000 0.795 134 A CB 1.694 20.879 19.000 0.308 0.000 1.359 134 A HN 0.720 nan 8.150 nan 0.000 0.435 135 E N -0.403 119.738 120.200 -0.099 0.000 2.272 135 E HA 0.556 4.915 4.350 0.015 0.000 0.269 135 E C -2.275 174.054 176.600 -0.453 0.000 0.877 135 E CA -0.581 55.677 56.400 -0.236 0.000 0.755 135 E CB 1.796 31.359 29.700 -0.228 0.000 1.192 135 E HN 0.523 nan 8.360 nan 0.000 0.422 136 L N 4.252 125.193 121.223 -0.470 0.000 2.343 136 L HA 0.801 5.150 4.340 0.015 0.000 0.278 136 L C -0.347 176.362 176.870 -0.269 0.000 0.996 136 L CA 0.696 55.229 54.840 -0.512 0.000 0.831 136 L CB 1.361 43.042 42.059 -0.630 0.000 1.232 136 L HN 0.729 nan 8.230 nan 0.000 0.413 137 G N 2.206 110.872 108.800 -0.224 0.000 2.587 137 G HA2 0.199 4.168 3.960 0.015 0.000 0.686 137 G HA3 0.199 4.168 3.960 0.015 0.000 0.686 137 G C -0.612 174.163 174.900 -0.208 0.000 1.236 137 G CA -0.458 44.544 45.100 -0.162 0.000 0.820 137 G HN 1.067 nan 8.290 nan 0.000 0.645 138 T N -1.005 113.440 114.554 -0.182 0.000 2.912 138 T HA 0.764 5.123 4.350 0.015 0.000 0.288 138 T C 0.606 175.222 174.700 -0.140 0.000 1.030 138 T CA -0.894 61.072 62.100 -0.223 0.000 1.020 138 T CB 1.696 70.423 68.868 -0.235 0.000 1.056 138 T HN 0.856 nan 8.240 nan 0.000 0.480 139 L N 1.626 122.761 121.223 -0.147 0.000 2.436 139 L HA 0.670 5.019 4.340 0.015 0.000 0.265 139 L C 1.061 177.877 176.870 -0.089 0.000 1.168 139 L CA 0.058 54.815 54.840 -0.138 0.000 0.815 139 L CB 0.487 42.397 42.059 -0.248 0.000 1.109 139 L HN 1.231 nan 8.230 nan 0.000 0.462 140 G N 0.610 109.359 108.800 -0.085 0.000 2.337 140 G HA2 0.331 4.300 3.960 0.015 0.000 0.310 140 G HA3 0.331 4.300 3.960 0.015 0.000 0.310 140 G C -0.849 174.019 174.900 -0.053 0.000 1.534 140 G CA -0.470 44.592 45.100 -0.063 0.000 0.982 140 G HN 0.858 nan 8.290 nan 0.000 0.672 141 G N -1.035 107.730 108.800 -0.058 0.000 2.448 141 G HA2 0.553 4.522 3.960 0.015 0.000 0.285 141 G HA3 0.553 4.522 3.960 0.015 0.000 0.285 141 G C 1.224 176.139 174.900 0.025 0.000 1.176 141 G CA -0.476 44.610 45.100 -0.024 0.000 0.852 141 G HN 0.738 nan 8.290 nan 0.000 0.530 142 I N -0.290 120.322 120.570 0.070 0.000 2.252 142 I HA -0.030 4.149 4.170 0.015 0.000 0.245 142 I C 1.226 177.375 176.117 0.054 0.000 1.102 142 I CA 0.984 62.321 61.300 0.061 0.000 1.385 142 I CB -0.232 37.814 38.000 0.076 0.000 1.064 142 I HN 0.613 nan 8.210 nan 0.000 0.414 149 T N -0.548 114.010 114.554 0.007 0.000 3.235 149 T HA 0.207 4.566 4.350 0.015 0.000 0.251 149 T C 0.627 175.335 174.700 0.013 0.000 1.060 149 T CA -0.011 62.096 62.100 0.013 0.000 0.949 149 T CB -0.279 68.600 68.868 0.018 0.000 1.020 149 T HN 0.118 nan 8.240 nan 0.000 0.564 150 V N 2.252 122.169 119.914 0.005 0.000 2.555 150 V HA 0.269 4.398 4.120 0.015 0.000 0.286 150 V C -0.017 176.070 176.094 -0.012 0.000 1.044 150 V CA -0.390 61.906 62.300 -0.006 0.000 1.026 150 V CB 0.814 32.633 31.823 -0.007 0.000 0.981 150 V HN 0.538 nan 8.190 nan 0.000 0.480 151 Q N 4.945 124.728 119.800 -0.029 0.000 2.401 151 Q HA 0.515 4.864 4.340 0.015 0.000 0.260 151 Q C -0.910 175.066 176.000 -0.041 0.000 1.034 151 Q CA -0.401 55.384 55.803 -0.030 0.000 0.737 151 Q CB 1.759 30.476 28.738 -0.035 0.000 1.227 151 Q HN 0.631 nan 8.270 nan 0.000 0.488 152 L N 1.325 122.534 121.223 -0.025 0.000 2.467 152 L HA 0.170 4.519 4.340 0.015 0.000 0.270 152 L C 0.537 177.389 176.870 -0.029 0.000 1.205 152 L CA -0.084 54.742 54.840 -0.023 0.000 0.828 152 L CB 0.342 42.398 42.059 -0.006 0.000 1.101 152 L HN 0.494 nan 8.230 nan 0.000 0.479 153 T N 1.238 115.772 114.554 -0.034 0.000 2.853 153 T HA 0.044 4.403 4.350 0.015 0.000 0.298 153 T C 0.116 174.808 174.700 -0.014 0.000 0.978 153 T CA -0.212 61.867 62.100 -0.036 0.000 1.152 153 T CB 0.516 69.358 68.868 -0.043 0.000 0.914 153 T HN 0.387 nan 8.240 nan 0.000 0.539 154 E N 5.326 125.524 120.200 -0.004 0.000 2.105 154 E HA 0.234 4.593 4.350 0.015 0.000 0.285 154 E C -1.943 174.666 176.600 0.015 0.000 1.055 154 E CA -2.615 53.788 56.400 0.004 0.000 0.843 154 E CB 1.025 30.726 29.700 0.002 0.000 1.067 154 E HN 0.163 nan 8.360 nan 0.000 0.398 155 P HA -0.158 nan 4.420 nan 0.000 0.216 155 P C 0.818 178.138 177.300 0.032 0.000 1.150 155 P CA 1.123 64.235 63.100 0.019 0.000 0.837 155 P CB 0.328 32.035 31.700 0.011 0.000 0.786 156 Q N -0.728 119.085 119.800 0.022 0.000 2.172 156 Q HA -0.118 4.231 4.340 0.015 0.000 0.200 156 Q C 1.496 177.524 176.000 0.046 0.000 0.964 156 Q CA 1.202 57.020 55.803 0.024 0.000 0.855 156 Q CB -0.761 27.978 28.738 0.002 0.000 0.918 156 Q HN 0.342 nan 8.270 nan 0.000 0.444 157 D N 0.608 121.038 120.400 0.051 0.000 2.183 157 D HA -0.036 4.613 4.640 0.015 0.000 0.203 157 D C 1.720 178.182 176.300 0.270 0.000 0.969 157 D CA 1.109 55.179 54.000 0.117 0.000 0.842 157 D CB -0.027 40.828 40.800 0.092 0.000 0.957 157 D HN 0.200 nan 8.370 nan 0.000 0.484 158 A N 0.961 123.880 122.820 0.165 0.000 1.933 158 A HA -0.216 4.114 4.320 0.015 0.000 0.218 158 A C 2.063 179.769 177.584 0.203 0.000 1.175 158 A CA 1.704 53.840 52.037 0.165 0.000 0.628 158 A CB -0.439 18.604 19.000 0.072 0.000 0.814 158 A HN 0.188 nan 8.150 nan 0.000 0.444 159 K N -0.003 120.484 120.400 0.146 0.000 2.002 159 K HA -0.170 4.159 4.320 0.015 0.000 0.209 159 K C 1.991 178.682 176.600 0.151 0.000 1.048 159 K CA 1.744 58.100 56.287 0.115 0.000 0.930 159 K CB -0.215 32.327 32.500 0.070 0.000 0.714 159 K HN 0.419 nan 8.250 nan 0.000 0.438 160 K N -0.174 120.342 120.400 0.193 0.000 2.057 160 K HA -0.163 4.166 4.320 0.015 0.000 0.207 160 K C 2.039 178.833 176.600 0.322 0.000 1.049 160 K CA 1.702 58.131 56.287 0.236 0.000 0.931 160 K CB -0.319 32.322 32.500 0.235 0.000 0.714 160 K HN 0.150 nan 8.250 nan 0.000 0.440 161 F N 1.421 121.531 119.950 0.266 0.000 2.095 161 F HA -0.253 4.282 4.527 0.014 0.000 0.298 161 F C 1.940 177.735 175.800 -0.008 0.000 1.104 161 F CA 1.266 59.285 58.000 0.032 0.000 1.232 161 F CB -0.210 38.745 39.000 -0.076 0.000 0.987 161 F HN -0.267 nan 8.300 nan 0.000 0.475 162 V N 0.403 120.420 119.914 0.172 0.000 2.343 162 V HA -0.291 3.838 4.120 0.015 0.000 0.247 162 V C 2.212 178.288 176.094 -0.030 0.000 1.051 162 V CA 2.286 64.615 62.300 0.048 0.000 1.036 162 V CB -0.712 31.179 31.823 0.113 0.000 0.654 162 V HN 0.354 nan 8.190 nan 0.000 0.451 163 E N -0.067 120.140 120.200 0.011 0.000 2.118 163 E HA -0.195 4.164 4.350 0.015 0.000 0.195 163 E C 2.135 178.711 176.600 -0.041 0.000 0.992 163 E CA 1.257 57.658 56.400 0.001 0.000 0.804 163 E CB -0.155 29.563 29.700 0.030 0.000 0.741 163 E HN 0.515 nan 8.360 nan 0.000 0.458 164 L N 0.131 121.305 121.223 -0.083 0.000 2.341 164 L HA -0.053 4.296 4.340 0.015 0.000 0.214 164 L C 2.517 179.256 176.870 -0.218 0.000 1.115 164 L CA 1.256 56.023 54.840 -0.122 0.000 0.820 164 L CB -0.158 41.839 42.059 -0.104 0.000 0.944 164 L HN 0.278 nan 8.230 nan 0.000 0.452 165 T N -5.079 109.275 114.554 -0.334 0.000 3.034 165 T HA 0.212 4.571 4.350 0.015 0.000 0.248 165 T C 1.549 176.126 174.700 -0.204 0.000 1.040 165 T CA 0.570 62.452 62.100 -0.364 0.000 1.107 165 T CB 0.544 69.020 68.868 -0.653 0.000 0.932 165 T HN 0.308 nan 8.240 nan 0.000 0.474 166 G N 1.803 110.532 108.800 -0.119 0.000 2.148 166 G HA2 -0.231 3.738 3.960 0.015 0.000 0.254 166 G HA3 -0.231 3.738 3.960 0.015 0.000 0.254 166 G C 0.248 175.181 174.900 0.055 0.000 0.981 166 G CA 0.213 45.314 45.100 0.002 0.000 0.670 166 G HN 1.511 nan 8.290 nan 0.000 0.528 167 V N -2.357 117.549 119.914 -0.013 0.000 3.139 167 V HA 0.365 4.494 4.120 0.015 0.000 0.307 167 V C 1.215 177.390 176.094 0.135 0.000 1.095 167 V CA 0.764 63.094 62.300 0.049 0.000 1.160 167 V CB 0.909 32.770 31.823 0.064 0.000 1.003 167 V HN 0.186 nan 8.190 nan 0.000 0.489 168 D N 2.024 122.532 120.400 0.181 0.000 2.333 168 D HA 0.341 4.990 4.640 0.015 0.000 0.208 168 D C 0.640 176.991 176.300 0.084 0.000 0.984 168 D CA 1.543 55.639 54.000 0.159 0.000 0.873 168 D CB 0.891 41.823 40.800 0.219 0.000 0.935 168 D HN 0.942 nan 8.370 nan 0.000 0.521 169 A N 0.559 123.432 122.820 0.088 0.000 2.604 169 A HA 0.533 4.862 4.320 0.015 0.000 0.295 169 A C -2.013 175.617 177.584 0.076 0.000 1.067 169 A CA -0.628 51.441 52.037 0.053 0.000 0.683 169 A CB 1.731 20.748 19.000 0.028 0.000 1.281 169 A HN 0.056 nan 8.150 nan 0.000 0.407 170 L N 1.541 122.797 121.223 0.054 0.000 2.376 170 L HA 0.816 5.165 4.340 0.015 0.000 0.275 170 L C 0.214 177.100 176.870 0.025 0.000 0.987 170 L CA -0.092 54.781 54.840 0.056 0.000 0.828 170 L CB 1.505 43.600 42.059 0.060 0.000 1.249 170 L HN 1.191 nan 8.230 nan 0.000 0.409 171 A N 4.972 127.803 122.820 0.019 0.000 2.366 171 A HA 0.630 4.959 4.320 0.015 0.000 0.272 171 A C -0.321 177.234 177.584 -0.048 0.000 1.135 171 A CA -0.096 51.960 52.037 0.031 0.000 0.804 171 A CB 0.376 19.376 19.000 0.001 0.000 1.064 171 A HN 1.011 nan 8.150 nan 0.000 0.499 172 V N -0.361 119.541 119.914 -0.020 0.000 2.881 172 V HA 0.900 5.029 4.120 0.015 0.000 0.316 172 V C 0.225 176.292 176.094 -0.046 0.000 1.070 172 V CA -0.500 61.773 62.300 -0.045 0.000 0.976 172 V CB 1.470 33.280 31.823 -0.023 0.000 1.038 172 V HN 1.450 nan 8.190 nan 0.000 0.446 173 A N 4.203 126.987 122.820 -0.059 0.000 2.267 173 A HA 0.784 5.113 4.320 0.015 0.000 0.315 173 A C 0.118 177.689 177.584 -0.020 0.000 1.297 173 A CA -0.449 51.556 52.037 -0.053 0.000 0.865 173 A CB 0.133 19.084 19.000 -0.082 0.000 1.165 173 A HN 1.615 nan 8.150 nan 0.000 0.513 174 I N 0.047 120.619 120.570 0.004 0.000 3.813 174 I HA 0.585 4.764 4.170 0.015 0.000 0.323 174 I C 0.733 176.884 176.117 0.056 0.000 1.536 174 I CA 0.072 61.388 61.300 0.028 0.000 1.083 174 I CB 0.447 38.468 38.000 0.035 0.000 1.265 174 I HN 0.851 nan 8.210 nan 0.000 0.507 175 G N 1.692 110.520 108.800 0.047 0.000 2.179 175 G HA2 -0.249 3.720 3.960 0.015 0.000 0.220 175 G HA3 -0.249 3.720 3.960 0.015 0.000 0.220 175 G C 0.274 175.229 174.900 0.090 0.000 0.990 175 G CA 0.152 45.300 45.100 0.081 0.000 0.646 175 G HN 0.691 nan 8.290 nan 0.000 0.517 176 T N -0.897 113.692 114.554 0.059 0.000 2.881 176 T HA 0.818 5.177 4.350 0.015 0.000 0.278 176 T C 0.281 174.936 174.700 -0.074 0.000 0.982 176 T CA 0.560 62.677 62.100 0.028 0.000 0.989 176 T CB 2.096 71.013 68.868 0.081 0.000 1.058 176 T HN 1.689 nan 8.240 nan 0.000 0.529 177 S N -0.909 114.723 115.700 -0.114 0.000 2.596 177 S HA 0.447 4.926 4.470 0.015 0.000 0.270 177 S C -0.991 173.585 174.600 -0.039 0.000 1.155 177 S CA -1.163 56.955 58.200 -0.137 0.000 0.827 177 S CB 0.387 63.502 63.200 -0.142 0.000 1.130 177 S HN 0.909 nan 8.310 nan 0.000 0.467 178 H N 0.090 119.168 119.070 0.014 0.000 2.679 178 H HA 0.587 5.152 4.556 0.016 0.000 0.369 178 H C 1.140 176.471 175.328 0.006 0.000 1.178 178 H CA 0.738 56.802 56.048 0.026 0.000 1.419 178 H CB 0.442 30.220 29.762 0.027 0.000 1.458 178 H HN 1.301 nan 8.280 nan 0.000 0.605 179 G N -0.514 108.370 108.800 0.140 0.000 2.631 179 G HA2 -0.035 3.934 3.960 0.015 0.000 0.504 179 G HA3 -0.035 3.934 3.960 0.015 0.000 0.504 179 G C 0.272 175.154 174.900 -0.029 0.000 1.306 179 G CA -0.249 44.889 45.100 0.063 0.000 0.897 179 G HN 0.770 nan 8.290 nan 0.000 0.520 180 A N -0.930 121.798 122.820 -0.154 0.000 2.275 180 A HA 0.572 4.901 4.320 0.015 0.000 0.212 180 A C 0.467 177.625 177.584 -0.710 0.000 1.201 180 A CA 1.026 52.791 52.037 -0.452 0.000 0.843 180 A CB -0.071 18.544 19.000 -0.641 0.000 0.873 180 A HN 1.076 nan 8.150 nan 0.000 0.492 181 Y N -0.091 120.205 120.300 -0.008 0.000 2.495 181 Y HA 0.280 4.839 4.550 0.015 0.000 0.362 181 Y C 1.049 176.887 175.900 -0.103 0.000 0.956 181 Y CA -0.826 57.262 58.100 -0.021 0.000 1.127 181 Y CB 0.415 38.868 38.460 -0.011 0.000 1.173 181 Y HN 0.143 nan 8.280 nan 0.000 0.639 182 K N 0.296 120.620 120.400 -0.127 0.000 2.217 182 K HA 0.085 4.414 4.320 0.015 0.000 0.202 182 K C -0.578 175.485 176.600 -0.896 0.000 1.051 182 K CA 1.085 57.050 56.287 -0.537 0.000 0.952 182 K CB 0.251 32.308 32.500 -0.739 0.000 0.736 182 K HN 0.220 nan 8.250 nan 0.000 0.453 183 F N -0.237 119.759 119.950 0.076 0.000 2.588 183 F HA 0.291 4.827 4.527 0.015 0.000 0.310 183 F C 0.881 176.724 175.800 0.071 0.000 1.082 183 F CA -1.222 56.815 58.000 0.061 0.000 0.929 183 F CB 1.645 40.672 39.000 0.045 0.000 1.254 183 F HN -0.414 nan 8.300 nan 0.000 0.455 184 K N 0.416 120.946 120.400 0.217 0.000 2.097 184 K HA -0.019 4.310 4.320 0.015 0.000 0.206 184 K C 0.257 176.941 176.600 0.140 0.000 1.049 184 K CA 1.475 57.848 56.287 0.142 0.000 0.933 184 K CB -0.006 32.553 32.500 0.100 0.000 0.717 184 K HN 0.614 nan 8.250 nan 0.000 0.442 185 S N -0.503 115.287 115.700 0.150 0.000 2.541 185 S HA 0.128 4.607 4.470 0.015 0.000 0.271 185 S C 0.259 174.914 174.600 0.092 0.000 1.133 185 S CA -1.013 57.250 58.200 0.106 0.000 0.876 185 S CB 1.818 65.058 63.200 0.066 0.000 1.105 185 S HN 0.280 nan 8.310 nan 0.000 0.470 186 E N 1.225 121.464 120.200 0.066 0.000 2.515 186 E HA -0.079 4.280 4.350 0.015 0.000 0.201 186 E C 1.079 177.665 176.600 -0.023 0.000 1.071 186 E CA 1.137 57.550 56.400 0.021 0.000 0.880 186 E CB -0.388 29.329 29.700 0.029 0.000 0.828 186 E HN 0.695 nan 8.360 nan 0.000 0.540 187 S N 0.133 115.827 115.700 -0.009 0.000 2.503 187 S HA -0.024 4.455 4.470 0.015 0.000 0.215 187 S C 0.497 175.076 174.600 -0.035 0.000 1.003 187 S CA 0.177 58.364 58.200 -0.021 0.000 0.910 187 S CB 0.245 63.442 63.200 -0.004 0.000 0.790 187 S HN 0.132 nan 8.310 nan 0.000 0.514 188 D N 0.963 121.345 120.400 -0.030 0.000 2.412 188 D HA 0.397 5.046 4.640 0.015 0.000 0.276 188 D C -1.168 175.086 176.300 -0.075 0.000 1.196 188 D CA -0.375 53.605 54.000 -0.034 0.000 0.905 188 D CB 0.060 40.865 40.800 0.008 0.000 1.081 188 D HN 0.286 nan 8.370 nan 0.000 0.502 189 I N 3.388 123.837 120.570 -0.201 0.000 2.328 189 I HA 0.375 4.554 4.170 0.015 0.000 0.287 189 I C 0.113 176.059 176.117 -0.284 0.000 1.012 189 I CA -0.680 60.335 61.300 -0.475 0.000 1.195 189 I CB 0.981 38.534 38.000 -0.745 0.000 1.350 189 I HN -0.008 nan 8.210 nan 0.000 0.464 190 R N 7.168 127.588 120.500 -0.133 0.000 2.393 190 R HA 0.754 5.103 4.340 0.015 0.000 0.315 190 R C -1.010 175.322 176.300 0.053 0.000 0.952 190 R CA -0.648 55.437 56.100 -0.025 0.000 0.842 190 R CB 2.074 32.391 30.300 0.027 0.000 1.163 190 R HN 0.510 nan 8.270 nan 0.000 0.450 191 L N 0.656 121.896 121.223 0.028 0.000 2.230 191 L HA 0.729 5.078 4.340 0.015 0.000 0.255 191 L C 0.124 177.024 176.870 0.051 0.000 1.039 191 L CA -1.115 53.769 54.840 0.073 0.000 0.846 191 L CB 1.978 44.080 42.059 0.071 0.000 1.419 191 L HN 0.690 nan 8.230 nan 0.000 0.435 192 A N 0.428 123.282 122.820 0.056 0.000 3.113 192 A HA 0.355 4.684 4.320 0.015 0.000 0.307 192 A C 0.863 178.476 177.584 0.049 0.000 1.025 192 A CA -0.385 51.678 52.037 0.043 0.000 1.012 192 A CB -0.639 18.381 19.000 0.034 0.000 1.085 192 A HN 0.699 nan 8.150 nan 0.000 0.519 193 I N -3.710 116.900 120.570 0.066 0.000 2.916 193 I HA -0.063 4.116 4.170 0.015 0.000 0.267 193 I C 1.057 177.229 176.117 0.093 0.000 1.263 193 I CA 0.954 62.309 61.300 0.092 0.000 1.471 193 I CB -0.277 37.825 38.000 0.170 0.000 1.089 193 I HN 0.104 nan 8.210 nan 0.000 0.468 194 D N 2.233 122.678 120.400 0.074 0.000 2.182 194 D HA -0.192 4.457 4.640 0.015 0.000 0.201 194 D C 2.289 178.613 176.300 0.040 0.000 0.986 194 D CA 1.470 55.508 54.000 0.064 0.000 0.847 194 D CB -0.149 40.675 40.800 0.040 0.000 0.942 194 D HN 0.615 nan 8.370 nan 0.000 0.467 195 R N -0.120 120.397 120.500 0.029 0.000 2.300 195 R HA 0.148 4.497 4.340 0.015 0.000 0.199 195 R C 1.505 177.809 176.300 0.005 0.000 0.920 195 R CA 0.108 56.216 56.100 0.015 0.000 1.046 195 R CB -0.146 30.161 30.300 0.011 0.000 0.984 195 R HN 0.001 nan 8.270 nan 0.000 0.493 196 V N 2.164 122.081 119.914 0.004 0.000 2.255 196 V HA -0.293 3.836 4.120 0.015 0.000 0.247 196 V C 2.417 178.494 176.094 -0.028 0.000 1.051 196 V CA 2.277 64.568 62.300 -0.015 0.000 1.018 196 V CB -0.539 31.270 31.823 -0.024 0.000 0.641 196 V HN 0.291 nan 8.190 nan 0.000 0.445 197 K N 0.485 120.865 120.400 -0.033 0.000 2.063 197 K HA -0.184 4.145 4.320 0.015 0.000 0.208 197 K C 2.090 178.675 176.600 -0.024 0.000 1.048 197 K CA 2.383 58.647 56.287 -0.039 0.000 0.928 197 K CB -1.017 31.461 32.500 -0.036 0.000 0.713 197 K HN 0.541 nan 8.250 nan 0.000 0.442 198 T N 1.046 115.593 114.554 -0.012 0.000 2.720 198 T HA -0.100 4.259 4.350 0.015 0.000 0.268 198 T C 1.862 176.559 174.700 -0.005 0.000 1.037 198 T CA 1.717 63.813 62.100 -0.007 0.000 1.144 198 T CB -0.250 68.618 68.868 -0.000 0.000 0.864 198 T HN 0.178 nan 8.240 nan 0.000 0.444 199 I N 0.936 121.502 120.570 -0.005 0.000 2.252 199 I HA -0.165 4.014 4.170 0.015 0.000 0.245 199 I C 2.819 178.932 176.117 -0.006 0.000 1.102 199 I CA 0.993 62.292 61.300 -0.000 0.000 1.385 199 I CB -0.458 37.540 38.000 -0.003 0.000 1.064 199 I HN 0.247 nan 8.210 nan 0.000 0.414 200 S N 0.742 116.429 115.700 -0.021 0.000 2.356 200 S HA -0.225 4.254 4.470 0.015 0.000 0.223 200 S C 1.747 176.329 174.600 -0.029 0.000 1.032 200 S CA 1.927 60.108 58.200 -0.032 0.000 1.005 200 S CB -0.262 62.907 63.200 -0.050 0.000 0.867 200 S HN 0.361 nan 8.310 nan 0.000 0.449 201 D N 0.806 121.190 120.400 -0.026 0.000 2.097 201 D HA -0.027 4.622 4.640 0.015 0.000 0.197 201 D C 1.962 178.254 176.300 -0.013 0.000 0.984 201 D CA 0.806 54.791 54.000 -0.024 0.000 0.826 201 D CB -0.480 40.307 40.800 -0.022 0.000 0.973 201 D HN 0.289 nan 8.370 nan 0.000 0.460 202 L N 0.740 121.961 121.223 -0.004 0.000 2.046 202 L HA -0.126 4.223 4.340 0.015 0.000 0.208 202 L C 2.617 179.495 176.870 0.014 0.000 1.077 202 L CA 1.732 56.576 54.840 0.007 0.000 0.747 202 L CB -1.209 40.859 42.059 0.016 0.000 0.896 202 L HN 0.183 nan 8.230 nan 0.000 0.432 203 T N -4.595 109.969 114.554 0.016 0.000 2.978 203 T HA 0.173 4.532 4.350 0.015 0.000 0.262 203 T C 1.629 176.332 174.700 0.005 0.000 1.063 203 T CA 0.615 62.730 62.100 0.025 0.000 1.140 203 T CB -0.248 68.643 68.868 0.038 0.000 0.886 203 T HN 0.403 nan 8.240 nan 0.000 0.470 204 G N 2.119 110.912 108.800 -0.013 0.000 2.155 204 G HA2 -0.227 3.742 3.960 0.015 0.000 0.257 204 G HA3 -0.227 3.742 3.960 0.015 0.000 0.257 204 G C 0.094 174.968 174.900 -0.042 0.000 0.983 204 G CA 0.541 45.622 45.100 -0.031 0.000 0.676 204 G HN 1.164 nan 8.290 nan 0.000 0.528 205 I N -3.584 116.967 120.570 -0.032 0.000 3.002 205 I HA 0.798 4.977 4.170 0.015 0.000 0.310 205 I C -2.629 173.458 176.117 -0.049 0.000 1.087 205 I CA -3.410 57.866 61.300 -0.040 0.000 1.017 205 I CB 1.792 39.786 38.000 -0.009 0.000 1.226 205 I HN -0.167 nan 8.210 nan 0.000 0.443 206 P HA 0.192 nan 4.420 nan 0.000 0.264 206 P C -0.996 176.272 177.300 -0.054 0.000 1.183 206 P CA 0.331 63.382 63.100 -0.081 0.000 0.763 206 P CB 0.415 32.058 31.700 -0.095 0.000 0.807 207 L N 2.628 123.813 121.223 -0.063 0.000 2.334 207 L HA 0.612 4.961 4.340 0.015 0.000 0.270 207 L C -0.197 176.641 176.870 -0.053 0.000 1.018 207 L CA -1.159 53.655 54.840 -0.043 0.000 0.811 207 L CB 1.675 43.710 42.059 -0.041 0.000 1.271 207 L HN 0.049 nan 8.230 nan 0.000 0.443 208 V N 1.944 121.846 119.914 -0.019 0.000 2.604 208 V HA 0.446 4.575 4.120 0.015 0.000 0.305 208 V C -0.178 175.936 176.094 0.033 0.000 1.043 208 V CA -0.451 61.838 62.300 -0.018 0.000 0.888 208 V CB 1.979 33.826 31.823 0.040 0.000 0.995 208 V HN 0.689 nan 8.190 nan 0.000 0.429 209 M N 4.557 124.142 119.600 -0.025 0.000 2.101 209 M HA 0.480 4.969 4.480 0.015 0.000 0.340 209 M C -0.396 175.919 176.300 0.025 0.000 1.057 209 M CA -0.307 55.006 55.300 0.021 0.000 0.984 209 M CB 0.821 33.403 32.600 -0.031 0.000 1.560 209 M HN 0.718 nan 8.290 nan 0.000 0.435 210 H N 0.821 119.904 119.070 0.021 0.000 2.495 210 H HA 0.290 4.856 4.556 0.016 0.000 0.350 210 H C 0.820 176.208 175.328 0.101 0.000 1.202 210 H CA 0.606 56.711 56.048 0.096 0.000 1.322 210 H CB 1.481 31.322 29.762 0.133 0.000 1.544 210 H HN 0.956 nan 8.280 nan 0.000 0.565 211 G N 1.072 110.049 108.800 0.296 0.000 2.295 211 G HA2 -0.282 3.687 3.960 0.015 0.000 0.287 211 G HA3 -0.282 3.687 3.960 0.015 0.000 0.287 211 G C 0.378 175.368 174.900 0.149 0.000 1.055 211 G CA 0.683 45.920 45.100 0.229 0.000 0.922 211 G HN 0.489 nan 8.290 nan 0.000 0.503 212 S N -0.281 115.501 115.700 0.137 0.000 2.574 212 S HA 0.410 4.889 4.470 0.015 0.000 0.242 212 S C 1.210 175.912 174.600 0.170 0.000 0.982 212 S CA 0.215 58.497 58.200 0.136 0.000 0.977 212 S CB 0.535 63.788 63.200 0.088 0.000 0.814 212 S HN 0.584 nan 8.310 nan 0.000 0.464 213 S N 1.344 117.137 115.700 0.154 0.000 2.573 213 S HA 0.158 4.637 4.470 0.015 0.000 0.277 213 S C 1.159 175.843 174.600 0.141 0.000 1.346 213 S CA -0.218 58.070 58.200 0.147 0.000 1.034 213 S CB 0.904 64.165 63.200 0.102 0.000 0.879 213 S HN 0.373 nan 8.310 nan 0.000 0.528 214 S N 0.482 116.257 115.700 0.125 0.000 2.502 214 S HA 0.116 4.595 4.470 0.015 0.000 0.215 214 S C 0.128 174.774 174.600 0.076 0.000 1.009 214 S CA -0.150 58.117 58.200 0.112 0.000 0.908 214 S CB 0.165 63.425 63.200 0.101 0.000 0.801 214 S HN 0.629 nan 8.310 nan 0.000 0.505 215 V N 2.442 122.385 119.914 0.049 0.000 6.029 215 V HA -0.140 3.989 4.120 0.015 0.000 0.242 215 V C -2.726 173.379 176.094 0.019 0.000 0.637 215 V CA -0.221 62.088 62.300 0.014 0.000 0.603 215 V CB -1.987 29.830 31.823 -0.010 0.000 0.423 215 V HN 0.266 nan 8.190 nan 0.000 0.520 216 P HA 0.145 nan 4.420 nan 0.000 0.268 216 P C 0.930 178.235 177.300 0.009 0.000 1.205 216 P CA -0.115 62.993 63.100 0.013 0.000 0.771 216 P CB 0.762 32.465 31.700 0.005 0.000 0.858 217 K N 2.320 122.726 120.400 0.010 0.000 2.044 217 K HA -0.270 4.059 4.320 0.015 0.000 0.210 217 K C 0.976 177.582 176.600 0.010 0.000 1.049 217 K CA 2.137 58.430 56.287 0.009 0.000 0.927 217 K CB -0.412 32.093 32.500 0.009 0.000 0.713 217 K HN 0.317 nan 8.250 nan 0.000 0.443 218 D N 0.075 120.480 120.400 0.009 0.000 2.133 218 D HA -0.162 4.487 4.640 0.015 0.000 0.195 218 D C 1.884 178.195 176.300 0.018 0.000 0.997 218 D CA 1.384 55.392 54.000 0.013 0.000 0.840 218 D CB -0.154 40.651 40.800 0.009 0.000 0.947 218 D HN 0.076 nan 8.370 nan 0.000 0.452 219 V N 0.464 120.384 119.914 0.010 0.000 2.358 219 V HA -0.210 3.919 4.120 0.015 0.000 0.246 219 V C 2.332 178.434 176.094 0.014 0.000 1.047 219 V CA 1.539 63.845 62.300 0.010 0.000 1.035 219 V CB -0.411 31.411 31.823 -0.001 0.000 0.658 219 V HN 0.191 nan 8.190 nan 0.000 0.452 220 K N 0.034 120.439 120.400 0.008 0.000 2.026 220 K HA -0.231 4.098 4.320 0.015 0.000 0.208 220 K C 1.844 178.454 176.600 0.016 0.000 1.048 220 K CA 1.997 58.288 56.287 0.006 0.000 0.929 220 K CB -0.243 32.258 32.500 0.001 0.000 0.713 220 K HN 0.413 nan 8.250 nan 0.000 0.439 221 D N 0.687 121.096 120.400 0.015 0.000 2.117 221 D HA -0.207 4.442 4.640 0.015 0.000 0.197 221 D C 1.852 178.162 176.300 0.017 0.000 0.987 221 D CA 1.239 55.243 54.000 0.008 0.000 0.829 221 D CB -0.138 40.664 40.800 0.004 0.000 0.961 221 D HN 0.305 nan 8.370 nan 0.000 0.460 222 M N 0.105 119.742 119.600 0.061 0.000 2.080 222 M HA -0.163 4.326 4.480 0.015 0.000 0.260 222 M C 2.077 178.484 176.300 0.178 0.000 1.068 222 M CA 1.324 56.716 55.300 0.154 0.000 1.109 222 M CB -0.040 32.654 32.600 0.157 0.000 1.342 222 M HN -0.047 nan 8.290 nan 0.000 0.405 223 I N 0.707 121.336 120.570 0.098 0.000 2.163 223 I HA -0.370 3.809 4.170 0.015 0.000 0.243 223 I C 1.832 177.991 176.117 0.070 0.000 1.085 223 I CA 1.316 62.667 61.300 0.085 0.000 1.347 223 I CB -0.653 37.374 38.000 0.045 0.000 1.044 223 I HN 0.415 nan 8.210 nan 0.000 0.408 224 N N 0.623 119.342 118.700 0.032 0.000 2.396 224 N HA -0.170 4.579 4.740 0.015 0.000 0.180 224 N C 1.713 177.191 175.510 -0.053 0.000 1.028 224 N CA 0.851 53.904 53.050 0.005 0.000 0.893 224 N CB -0.187 38.304 38.487 0.006 0.000 0.967 224 N HN 0.410 nan 8.380 nan 0.000 0.440 225 K N 0.146 120.467 120.400 -0.130 0.000 2.103 225 K HA -0.079 4.250 4.320 0.015 0.000 0.204 225 K C 0.056 176.359 176.600 -0.495 0.000 1.052 225 K CA 0.953 57.019 56.287 -0.369 0.000 0.945 225 K CB 0.062 32.215 32.500 -0.578 0.000 0.722 225 K HN 0.097 nan 8.250 nan 0.000 0.443 226 Y N -0.004 120.304 120.300 0.014 0.000 2.839 226 Y HA 0.293 4.852 4.550 0.016 0.000 0.361 226 Y C 0.906 176.822 175.900 0.025 0.000 1.008 226 Y CA -0.030 58.082 58.100 0.020 0.000 1.534 226 Y CB 0.823 39.293 38.460 0.017 0.000 1.395 226 Y HN 0.331 nan 8.280 nan 0.000 0.534 227 G N -0.878 107.983 108.800 0.102 0.000 2.217 227 G HA2 -0.247 3.722 3.960 0.015 0.000 0.246 227 G HA3 -0.247 3.722 3.960 0.015 0.000 0.246 227 G C 0.797 175.738 174.900 0.069 0.000 0.990 227 G CA -0.233 44.918 45.100 0.085 0.000 0.627 227 G HN 0.837 nan 8.290 nan 0.000 0.522 228 G N -0.295 108.548 108.800 0.070 0.000 2.606 228 G HA2 0.475 4.444 3.960 0.015 0.000 0.252 228 G HA3 0.475 4.444 3.960 0.015 0.000 0.252 228 G C 0.009 174.941 174.900 0.053 0.000 1.206 228 G CA 0.278 45.414 45.100 0.060 0.000 0.861 228 G HN 0.468 nan 8.290 nan 0.000 0.561 229 K N 0.944 121.380 120.400 0.061 0.000 2.679 229 K HA 0.406 4.735 4.320 0.015 0.000 0.188 229 K C -0.152 176.510 176.600 0.103 0.000 1.055 229 K CA -0.214 56.111 56.287 0.063 0.000 1.006 229 K CB 0.252 32.781 32.500 0.047 0.000 1.317 229 K HN 0.407 nan 8.250 nan 0.000 0.584 230 M N 3.392 123.064 119.600 0.118 0.000 3.402 230 M HA 0.166 4.655 4.480 0.015 0.000 0.372 230 M C -1.898 174.499 176.300 0.163 0.000 1.610 230 M CA -1.357 54.062 55.300 0.198 0.000 0.650 230 M CB 1.248 33.925 32.600 0.128 0.000 1.421 230 M HN 0.162 nan 8.290 nan 0.000 0.493 231 P HA -0.121 nan 4.420 nan 0.000 0.217 231 P C 0.157 177.534 177.300 0.129 0.000 1.150 231 P CA 1.466 64.625 63.100 0.099 0.000 0.832 231 P CB 0.246 31.987 31.700 0.068 0.000 0.787 232 D N -0.304 120.223 120.400 0.212 0.000 2.340 232 D HA 0.205 4.854 4.640 0.015 0.000 0.217 232 D C 0.761 177.244 176.300 0.304 0.000 1.081 232 D CA -0.051 54.088 54.000 0.232 0.000 0.842 232 D CB -0.132 40.783 40.800 0.193 0.000 0.934 232 D HN 0.135 nan 8.370 nan 0.000 0.511 233 A N 0.643 123.579 122.820 0.193 0.000 2.511 233 A HA 0.349 4.678 4.320 0.015 0.000 0.242 233 A C 0.143 177.708 177.584 -0.031 0.000 1.069 233 A CA 0.221 52.160 52.037 -0.163 0.000 0.763 233 A CB 0.425 19.225 19.000 -0.333 0.000 1.001 233 A HN 0.013 nan 8.150 nan 0.000 0.498 234 V N 1.945 121.844 119.914 -0.024 0.000 2.891 234 V HA 0.693 4.822 4.120 0.015 0.000 0.304 234 V C 0.580 176.756 176.094 0.136 0.000 1.171 234 V CA -0.038 62.319 62.300 0.096 0.000 0.943 234 V CB 1.786 33.733 31.823 0.208 0.000 1.037 234 V HN 1.364 nan 8.190 nan 0.000 0.427 235 G N 1.613 110.515 108.800 0.169 0.000 3.075 235 G HA2 0.678 4.647 3.960 0.015 0.000 0.253 235 G HA3 0.678 4.647 3.960 0.015 0.000 0.253 235 G C -0.929 174.172 174.900 0.334 0.000 1.353 235 G CA -0.806 44.421 45.100 0.212 0.000 1.051 235 G HN 0.592 nan 8.290 nan 0.000 0.553 236 V N 1.973 122.066 119.914 0.298 0.000 2.488 236 V HA 0.238 4.367 4.120 0.015 0.000 0.277 236 V C -1.911 174.264 176.094 0.135 0.000 1.046 236 V CA -0.977 61.479 62.300 0.259 0.000 0.986 236 V CB 1.282 33.251 31.823 0.244 0.000 0.989 236 V HN 0.434 nan 8.190 nan 0.000 0.475 237 P HA 0.116 nan 4.420 nan 0.000 0.268 237 P C 0.859 178.208 177.300 0.081 0.000 1.204 237 P CA -0.127 63.000 63.100 0.045 0.000 0.768 237 P CB 0.641 32.337 31.700 -0.007 0.000 0.842 238 I N 3.713 124.337 120.570 0.091 0.000 2.248 238 I HA -0.314 3.865 4.170 0.015 0.000 0.248 238 I C 1.494 177.686 176.117 0.125 0.000 1.107 238 I CA 1.990 63.367 61.300 0.127 0.000 1.373 238 I CB -0.362 37.694 38.000 0.093 0.000 1.055 238 I HN 0.335 nan 8.210 nan 0.000 0.418 239 E N 0.025 120.275 120.200 0.084 0.000 2.110 239 E HA -0.164 4.195 4.350 0.015 0.000 0.193 239 E C 2.267 178.925 176.600 0.098 0.000 0.988 239 E CA 1.546 57.994 56.400 0.080 0.000 0.804 239 E CB -0.518 29.207 29.700 0.042 0.000 0.745 239 E HN 0.444 nan 8.360 nan 0.000 0.458 240 S N 0.360 116.108 115.700 0.080 0.000 2.383 240 S HA -0.068 4.411 4.470 0.015 0.000 0.227 240 S C 1.992 176.671 174.600 0.131 0.000 1.026 240 S CA 0.842 59.097 58.200 0.093 0.000 0.981 240 S CB -0.225 63.007 63.200 0.053 0.000 0.818 240 S HN 0.191 nan 8.310 nan 0.000 0.472 241 I N 1.065 121.711 120.570 0.127 0.000 2.252 241 I HA -0.115 4.064 4.170 0.015 0.000 0.245 241 I C 2.151 178.330 176.117 0.103 0.000 1.102 241 I CA 0.740 62.104 61.300 0.106 0.000 1.385 241 I CB -0.444 37.652 38.000 0.159 0.000 1.064 241 I HN 0.129 nan 8.210 nan 0.000 0.414 242 V N 0.559 120.567 119.914 0.156 0.000 2.343 242 V HA -0.347 3.782 4.120 0.015 0.000 0.247 242 V C 2.520 178.683 176.094 0.115 0.000 1.051 242 V CA 2.165 64.554 62.300 0.148 0.000 1.036 242 V CB -0.965 30.952 31.823 0.157 0.000 0.654 242 V HN 0.538 nan 8.190 nan 0.000 0.451 243 H N 0.418 119.514 119.070 0.044 0.000 2.321 243 H HA -0.171 4.394 4.556 0.015 0.000 0.300 243 H C 2.283 177.619 175.328 0.013 0.000 1.087 243 H CA 1.853 57.917 56.048 0.026 0.000 1.319 243 H CB 0.094 29.868 29.762 0.020 0.000 1.379 243 H HN 0.404 nan 8.280 nan 0.000 0.501 244 A N 1.281 124.094 122.820 -0.013 0.000 1.940 244 A HA -0.139 4.190 4.320 0.015 0.000 0.219 244 A C 2.685 180.200 177.584 -0.115 0.000 1.176 244 A CA 1.480 53.470 52.037 -0.077 0.000 0.631 244 A CB -0.815 18.181 19.000 -0.007 0.000 0.814 244 A HN 0.474 nan 8.150 nan 0.000 0.446 245 I N -0.365 120.156 120.570 -0.083 0.000 2.226 245 I HA -0.223 3.956 4.170 0.015 0.000 0.245 245 I C 2.632 178.694 176.117 -0.091 0.000 1.100 245 I CA 1.167 62.417 61.300 -0.084 0.000 1.374 245 I CB -0.550 37.428 38.000 -0.037 0.000 1.057 245 I HN 0.413 nan 8.210 nan 0.000 0.413 246 G N 0.094 108.832 108.800 -0.104 0.000 2.470 246 G HA2 -0.168 3.801 3.960 0.015 0.000 0.220 246 G HA3 -0.168 3.801 3.960 0.015 0.000 0.220 246 G C 1.396 176.201 174.900 -0.160 0.000 1.121 246 G CA 0.417 45.447 45.100 -0.116 0.000 0.766 246 G HN 0.317 nan 8.290 nan 0.000 0.553 247 E N -0.039 120.034 120.200 -0.211 0.000 2.479 247 E HA 0.200 4.559 4.350 0.015 0.000 0.193 247 E C 1.668 178.197 176.600 -0.118 0.000 1.049 247 E CA 0.590 56.885 56.400 -0.176 0.000 0.870 247 E CB 0.460 30.035 29.700 -0.208 0.000 0.944 247 E HN 0.461 nan 8.360 nan 0.000 0.492 248 G N 0.426 109.157 108.800 -0.115 0.000 2.227 248 G HA2 -0.211 3.758 3.960 0.015 0.000 0.168 248 G HA3 -0.211 3.758 3.960 0.015 0.000 0.168 248 G C 0.257 175.095 174.900 -0.104 0.000 1.006 248 G CA -0.113 44.925 45.100 -0.103 0.000 0.684 248 G HN 0.122 nan 8.290 nan 0.000 0.489 249 V N 1.126 120.976 119.914 -0.106 0.000 2.508 249 V HA 0.299 4.428 4.120 0.015 0.000 0.281 249 V C 1.431 177.441 176.094 -0.140 0.000 1.041 249 V CA 0.484 62.717 62.300 -0.111 0.000 1.016 249 V CB 1.237 32.995 31.823 -0.109 0.000 0.984 249 V HN 0.451 nan 8.190 nan 0.000 0.478 250 C N 3.710 122.922 119.300 -0.146 0.000 3.230 250 C HA 0.301 4.770 4.460 0.015 0.000 0.300 250 C C 0.846 175.732 174.990 -0.174 0.000 1.292 250 C CA -0.356 58.562 59.018 -0.168 0.000 1.707 250 C CB -0.697 26.939 27.740 -0.174 0.000 2.181 250 C HN 0.845 nan 8.230 nan 0.000 0.655 251 K N 1.262 121.548 120.400 -0.191 0.000 2.443 251 K HA 0.649 4.978 4.320 0.015 0.000 0.252 251 K C -1.949 174.483 176.600 -0.280 0.000 0.933 251 K CA -0.406 55.744 56.287 -0.228 0.000 0.792 251 K CB 0.921 33.298 32.500 -0.205 0.000 1.185 251 K HN 0.039 nan 8.250 nan 0.000 0.425 252 I N 3.408 123.754 120.570 -0.374 0.000 2.439 252 I HA 0.241 4.420 4.170 0.015 0.000 0.283 252 I C -0.852 175.083 176.117 -0.304 0.000 1.023 252 I CA -0.699 60.369 61.300 -0.388 0.000 1.100 252 I CB 1.524 39.080 38.000 -0.740 0.000 1.238 252 I HN 0.469 nan 8.210 nan 0.000 0.445 253 N N 5.390 123.949 118.700 -0.235 0.000 2.442 253 N HA 0.437 5.186 4.740 0.015 0.000 0.265 253 N C -0.862 174.627 175.510 -0.035 0.000 1.138 253 N CA -0.068 52.865 53.050 -0.195 0.000 0.956 253 N CB 1.325 39.643 38.487 -0.283 0.000 1.067 253 N HN 0.257 nan 8.380 nan 0.000 0.474 254 V N 1.936 121.858 119.914 0.014 0.000 2.525 254 V HA 0.269 4.398 4.120 0.015 0.000 0.299 254 V C 0.199 176.424 176.094 0.219 0.000 1.034 254 V CA -0.537 61.875 62.300 0.186 0.000 0.863 254 V CB 1.929 33.985 31.823 0.389 0.000 0.999 254 V HN 0.625 nan 8.190 nan 0.000 0.423 255 D N 1.726 122.216 120.400 0.150 0.000 2.618 255 D HA 0.016 4.665 4.640 0.015 0.000 0.278 255 D C 1.850 178.192 176.300 0.070 0.000 1.203 255 D CA 1.033 55.099 54.000 0.110 0.000 1.073 255 D CB 0.798 41.634 40.800 0.060 0.000 1.632 255 D HN 0.346 nan 8.370 nan 0.000 0.473 256 S N 0.780 116.512 115.700 0.054 0.000 2.370 256 S HA -0.141 4.338 4.470 0.015 0.000 0.226 256 S C 1.226 175.838 174.600 0.020 0.000 1.033 256 S CA 1.507 59.720 58.200 0.023 0.000 1.011 256 S CB -0.298 62.906 63.200 0.008 0.000 0.852 256 S HN 0.307 nan 8.310 nan 0.000 0.457 257 D N 1.164 121.591 120.400 0.045 0.000 2.123 257 D HA -0.037 4.612 4.640 0.015 0.000 0.196 257 D C 2.162 178.470 176.300 0.013 0.000 0.992 257 D CA 1.044 55.063 54.000 0.031 0.000 0.833 257 D CB -0.450 40.384 40.800 0.056 0.000 0.954 257 D HN 0.271 nan 8.370 nan 0.000 0.455 258 S N 0.158 115.873 115.700 0.025 0.000 2.383 258 S HA -0.070 4.409 4.470 0.015 0.000 0.227 258 S C 1.898 176.492 174.600 -0.010 0.000 1.026 258 S CA 0.621 58.818 58.200 -0.005 0.000 0.981 258 S CB 0.094 63.297 63.200 0.005 0.000 0.818 258 S HN 0.253 nan 8.310 nan 0.000 0.472 259 R N 0.813 121.311 120.500 -0.003 0.000 2.073 259 R HA 0.020 4.369 4.340 0.015 0.000 0.234 259 R C 2.445 178.734 176.300 -0.019 0.000 1.134 259 R CA 1.468 57.559 56.100 -0.015 0.000 0.952 259 R CB -0.394 29.897 30.300 -0.015 0.000 0.850 259 R HN 0.406 nan 8.270 nan 0.000 0.433 260 M N 0.100 119.690 119.600 -0.016 0.000 2.086 260 M HA -0.125 4.364 4.480 0.015 0.000 0.261 260 M C 2.608 178.897 176.300 -0.018 0.000 1.067 260 M CA 1.762 57.051 55.300 -0.018 0.000 1.116 260 M CB -0.431 32.157 32.600 -0.021 0.000 1.348 260 M HN 0.241 nan 8.290 nan 0.000 0.407 261 A N 0.341 123.150 122.820 -0.020 0.000 1.883 261 A HA -0.243 4.086 4.320 0.015 0.000 0.217 261 A C 2.209 179.775 177.584 -0.030 0.000 1.186 261 A CA 2.116 54.138 52.037 -0.024 0.000 0.624 261 A CB -0.760 18.219 19.000 -0.034 0.000 0.822 261 A HN 0.580 nan 8.150 nan 0.000 0.444 262 M N -0.952 118.629 119.600 -0.032 0.000 2.132 262 M HA -0.125 4.364 4.480 0.015 0.000 0.263 262 M C 2.083 178.353 176.300 -0.050 0.000 1.065 262 M CA 2.218 57.497 55.300 -0.034 0.000 1.122 262 M CB -0.290 32.296 32.600 -0.025 0.000 1.365 262 M HN 0.380 nan 8.290 nan 0.000 0.411 263 T N 0.160 114.685 114.554 -0.048 0.000 2.746 263 T HA -0.064 4.295 4.350 0.015 0.000 0.267 263 T C 1.612 176.267 174.700 -0.076 0.000 1.039 263 T CA 1.471 63.529 62.100 -0.069 0.000 1.142 263 T CB -0.837 68.006 68.868 -0.042 0.000 0.866 263 T HN 0.700 nan 8.240 nan 0.000 0.444 264 G N 1.087 109.865 108.800 -0.037 0.000 2.440 264 G HA2 -0.095 3.874 3.960 0.015 0.000 0.218 264 G HA3 -0.095 3.874 3.960 0.015 0.000 0.218 264 G C 1.814 176.682 174.900 -0.052 0.000 1.154 264 G CA 0.984 46.080 45.100 -0.007 0.000 0.767 264 G HN 0.576 nan 8.290 nan 0.000 0.552 265 A N 0.797 123.576 122.820 -0.067 0.000 1.877 265 A HA 0.061 4.390 4.320 0.015 0.000 0.216 265 A C 2.414 179.909 177.584 -0.148 0.000 1.186 265 A CA 1.323 53.308 52.037 -0.087 0.000 0.620 265 A CB -0.360 18.608 19.000 -0.052 0.000 0.822 265 A HN 0.378 nan 8.150 nan 0.000 0.443 266 I N -1.006 119.449 120.570 -0.192 0.000 2.226 266 I HA -0.269 3.910 4.170 0.015 0.000 0.245 266 I C 2.762 178.530 176.117 -0.582 0.000 1.100 266 I CA 1.383 62.449 61.300 -0.390 0.000 1.374 266 I CB -0.394 37.307 38.000 -0.498 0.000 1.057 266 I HN 0.285 nan 8.210 nan 0.000 0.413 267 R N 0.784 121.049 120.500 -0.391 0.000 2.096 267 R HA -0.197 4.152 4.340 0.015 0.000 0.235 267 R C 2.353 178.495 176.300 -0.263 0.000 1.127 267 R CA 1.355 57.308 56.100 -0.246 0.000 0.968 267 R CB -0.240 30.036 30.300 -0.040 0.000 0.861 267 R HN 0.311 nan 8.270 nan 0.000 0.440 268 K N 0.613 120.738 120.400 -0.459 0.000 2.026 268 K HA -0.120 4.209 4.320 0.015 0.000 0.208 268 K C 1.892 178.244 176.600 -0.413 0.000 1.048 268 K CA 1.377 57.109 56.287 -0.926 0.000 0.929 268 K CB 0.047 32.142 32.500 -0.674 0.000 0.713 268 K HN -0.018 nan 8.250 nan 0.000 0.439 269 V N 1.104 120.928 119.914 -0.148 0.000 2.343 269 V HA -0.218 3.911 4.120 0.015 0.000 0.247 269 V C 2.190 178.428 176.094 0.240 0.000 1.051 269 V CA 1.489 63.849 62.300 0.100 0.000 1.036 269 V CB -0.614 31.311 31.823 0.169 0.000 0.654 269 V HN 0.259 nan 8.190 nan 0.000 0.451 270 F N 0.059 119.960 119.950 -0.081 0.000 2.161 270 F HA -0.146 4.389 4.527 0.014 0.000 0.300 270 F C 2.303 178.084 175.800 -0.032 0.000 1.089 270 F CA 1.171 59.132 58.000 -0.065 0.000 1.282 270 F CB -1.004 37.934 39.000 -0.103 0.000 1.010 270 F HN 0.006 nan 8.300 nan 0.000 0.485 271 V N -0.573 119.428 119.914 0.145 0.000 2.446 271 V HA -0.161 3.968 4.120 0.015 0.000 0.244 271 V C 2.031 178.139 176.094 0.023 0.000 1.039 271 V CA 1.457 63.818 62.300 0.102 0.000 1.045 271 V CB -0.430 31.524 31.823 0.219 0.000 0.681 271 V HN 0.234 nan 8.190 nan 0.000 0.459 272 E N -0.595 119.572 120.200 -0.055 0.000 2.208 272 E HA -0.083 4.276 4.350 0.015 0.000 0.193 272 E C 0.158 176.455 176.600 -0.505 0.000 0.988 272 E CA 0.812 57.077 56.400 -0.225 0.000 0.828 272 E CB 0.063 29.626 29.700 -0.229 0.000 0.763 272 E HN 0.723 nan 8.360 nan 0.000 0.478 273 H N -0.566 118.532 119.070 0.048 0.000 2.429 273 H HA 0.112 4.677 4.556 0.016 0.000 0.231 273 H C -2.027 173.336 175.328 0.059 0.000 1.416 273 H CA -1.387 54.694 56.048 0.054 0.000 1.443 273 H CB 0.838 30.636 29.762 0.060 0.000 1.591 273 H HN 0.032 nan 8.280 nan 0.000 0.507 274 P HA -0.170 nan 4.420 nan 0.000 0.231 274 P C 1.101 178.423 177.300 0.037 0.000 1.158 274 P CA 0.958 64.072 63.100 0.023 0.000 0.763 274 P CB 0.606 32.302 31.700 -0.006 0.000 0.805 275 E N 0.581 120.842 120.200 0.101 0.000 2.442 275 E HA -0.015 4.344 4.350 0.015 0.000 0.195 275 E C 0.280 177.011 176.600 0.219 0.000 1.030 275 E CA 0.331 56.808 56.400 0.127 0.000 0.869 275 E CB -0.229 29.545 29.700 0.123 0.000 0.857 275 E HN 0.216 nan 8.360 nan 0.000 0.505 276 K N 0.572 121.093 120.400 0.201 0.000 2.270 276 K HA 0.205 4.534 4.320 0.015 0.000 0.276 276 K C 0.072 176.846 176.600 0.290 0.000 1.023 276 K CA -0.133 56.270 56.287 0.194 0.000 0.955 276 K CB 0.434 33.020 32.500 0.143 0.000 0.975 276 K HN 0.167 nan 8.250 nan 0.000 0.471 277 F N -1.685 118.341 119.950 0.127 0.000 2.915 277 F HA 0.228 4.765 4.527 0.016 0.000 0.347 277 F C -0.040 175.868 175.800 0.181 0.000 1.104 277 F CA -0.945 57.153 58.000 0.163 0.000 1.126 277 F CB 0.372 39.412 39.000 0.067 0.000 1.145 277 F HN 0.274 nan 8.300 nan 0.000 0.541 278 D N 3.748 123.920 120.400 -0.382 0.000 2.325 278 D HA 0.224 4.873 4.640 0.015 0.000 0.251 278 D C -1.720 174.363 176.300 -0.360 0.000 1.196 278 D CA -2.343 51.444 54.000 -0.356 0.000 0.866 278 D CB 1.794 42.346 40.800 -0.414 0.000 1.101 278 D HN -0.065 nan 8.370 nan 0.000 0.476 279 P HA -0.144 nan 4.420 nan 0.000 0.217 279 P C 1.133 177.943 177.300 -0.816 0.000 1.148 279 P CA 1.234 63.805 63.100 -0.882 0.000 0.834 279 P CB 0.226 31.733 31.700 -0.321 0.000 0.783 280 R N -0.628 119.616 120.500 -0.426 0.000 2.120 280 R HA -0.125 4.224 4.340 0.015 0.000 0.234 280 R C 1.619 177.754 176.300 -0.276 0.000 1.123 280 R CA 1.377 57.302 56.100 -0.292 0.000 0.975 280 R CB -0.757 29.428 30.300 -0.192 0.000 0.866 280 R HN 0.259 nan 8.270 nan 0.000 0.446 281 D N -0.331 119.897 120.400 -0.286 0.000 2.263 281 D HA -0.154 4.495 4.640 0.015 0.000 0.208 281 D C 1.392 177.670 176.300 -0.036 0.000 0.971 281 D CA 1.288 55.203 54.000 -0.142 0.000 0.867 281 D CB 0.044 40.799 40.800 -0.075 0.000 0.929 281 D HN 0.515 nan 8.370 nan 0.000 0.492 282 Y N -2.231 118.062 120.300 -0.012 0.000 2.589 282 Y HA 0.263 4.824 4.550 0.019 0.000 0.271 282 Y C 1.755 177.619 175.900 -0.060 0.000 1.107 282 Y CA -0.386 57.694 58.100 -0.033 0.000 1.273 282 Y CB -0.401 38.047 38.460 -0.019 0.000 1.266 282 Y HN -0.255 nan 8.280 nan 0.000 0.504 283 L N 1.734 122.880 121.223 -0.128 0.000 2.156 283 L HA 0.137 4.486 4.340 0.015 0.000 0.208 283 L C 2.436 179.272 176.870 -0.057 0.000 1.095 283 L CA 1.531 56.344 54.840 -0.045 0.000 0.770 283 L CB -1.445 40.550 42.059 -0.105 0.000 0.914 283 L HN 0.523 nan 8.230 nan 0.000 0.439 284 G N 0.414 109.158 108.800 -0.093 0.000 2.511 284 G HA2 -0.223 3.746 3.960 0.015 0.000 0.216 284 G HA3 -0.223 3.746 3.960 0.015 0.000 0.216 284 G C -0.555 174.319 174.900 -0.045 0.000 1.218 284 G CA 0.741 45.800 45.100 -0.069 0.000 0.788 284 G HN 0.298 nan 8.290 nan 0.000 0.560 285 P HA -0.027 nan 4.420 nan 0.000 0.219 285 P C 2.037 179.321 177.300 -0.026 0.000 1.146 285 P CA 1.634 64.718 63.100 -0.026 0.000 0.808 285 P CB -0.355 31.335 31.700 -0.016 0.000 0.779 286 G N 0.046 108.836 108.800 -0.016 0.000 2.402 286 G HA2 -0.261 3.708 3.960 0.015 0.000 0.216 286 G HA3 -0.261 3.708 3.960 0.015 0.000 0.216 286 G C 1.705 176.587 174.900 -0.029 0.000 1.162 286 G CA 0.622 45.710 45.100 -0.020 0.000 0.777 286 G HN 0.224 nan 8.290 nan 0.000 0.539 287 R N 0.413 120.896 120.500 -0.029 0.000 2.073 287 R HA -0.100 4.249 4.340 0.015 0.000 0.234 287 R C 1.917 178.191 176.300 -0.045 0.000 1.134 287 R CA 1.899 57.978 56.100 -0.035 0.000 0.952 287 R CB -0.342 29.939 30.300 -0.032 0.000 0.850 287 R HN 0.177 nan 8.270 nan 0.000 0.433 288 D N 0.364 120.739 120.400 -0.042 0.000 2.178 288 D HA -0.090 4.559 4.640 0.015 0.000 0.202 288 D C 1.746 178.017 176.300 -0.049 0.000 0.974 288 D CA 1.403 55.376 54.000 -0.045 0.000 0.841 288 D CB -0.220 40.556 40.800 -0.039 0.000 0.953 288 D HN 0.426 nan 8.370 nan 0.000 0.478 289 A N 0.724 123.517 122.820 -0.044 0.000 1.933 289 A HA -0.138 4.191 4.320 0.015 0.000 0.218 289 A C 2.347 179.896 177.584 -0.059 0.000 1.175 289 A CA 0.789 52.799 52.037 -0.044 0.000 0.628 289 A CB -0.655 18.324 19.000 -0.036 0.000 0.814 289 A HN 0.182 nan 8.150 nan 0.000 0.444 290 I N -0.517 120.013 120.570 -0.066 0.000 2.127 290 I HA -0.256 3.923 4.170 0.015 0.000 0.241 290 I C 2.652 178.694 176.117 -0.125 0.000 1.075 290 I CA 1.897 63.141 61.300 -0.093 0.000 1.334 290 I CB -0.724 37.222 38.000 -0.091 0.000 1.040 290 I HN 0.269 nan 8.210 nan 0.000 0.405 291 T N 0.179 114.665 114.554 -0.112 0.000 2.684 291 T HA -0.179 4.180 4.350 0.015 0.000 0.267 291 T C 1.800 176.433 174.700 -0.113 0.000 1.036 291 T CA 1.298 63.325 62.100 -0.123 0.000 1.148 291 T CB -0.215 68.598 68.868 -0.092 0.000 0.863 291 T HN 0.284 nan 8.240 nan 0.000 0.436 292 E N 0.830 120.979 120.200 -0.085 0.000 2.150 292 E HA -0.035 4.324 4.350 0.015 0.000 0.193 292 E C 2.106 178.658 176.600 -0.080 0.000 0.985 292 E CA 0.572 56.929 56.400 -0.073 0.000 0.814 292 E CB -0.398 29.271 29.700 -0.052 0.000 0.752 292 E HN 0.384 nan 8.360 nan 0.000 0.466 293 M N 0.187 119.735 119.600 -0.086 0.000 2.200 293 M HA -0.100 4.389 4.480 0.015 0.000 0.265 293 M C 1.661 177.887 176.300 -0.122 0.000 1.066 293 M CA 0.999 56.248 55.300 -0.085 0.000 1.127 293 M CB -0.173 32.386 32.600 -0.070 0.000 1.379 293 M HN 0.060 nan 8.290 nan 0.000 0.420 294 L N 0.631 121.752 121.223 -0.171 0.000 2.156 294 L HA -0.040 4.309 4.340 0.015 0.000 0.208 294 L C 2.270 179.021 176.870 -0.197 0.000 1.095 294 L CA 1.202 55.899 54.840 -0.237 0.000 0.770 294 L CB -0.972 40.856 42.059 -0.385 0.000 0.914 294 L HN 0.262 nan 8.230 nan 0.000 0.439 295 I N 0.770 121.249 120.570 -0.152 0.000 2.091 295 I HA -0.280 3.899 4.170 0.015 0.000 0.239 295 I C -0.312 175.733 176.117 -0.118 0.000 1.061 295 I CA 1.769 62.996 61.300 -0.121 0.000 1.317 295 I CB -1.552 36.392 38.000 -0.094 0.000 1.031 295 I HN 0.241 nan 8.210 nan 0.000 0.401 296 P HA -0.178 nan 4.420 nan 0.000 0.221 296 P C 1.437 178.640 177.300 -0.162 0.000 1.150 296 P CA 1.491 64.529 63.100 -0.103 0.000 0.800 296 P CB -0.113 31.542 31.700 -0.075 0.000 0.787 297 K N 0.337 120.594 120.400 -0.239 0.000 2.025 297 K HA -0.081 4.248 4.320 0.015 0.000 0.207 297 K C 2.224 178.405 176.600 -0.699 0.000 1.049 297 K CA 1.107 57.112 56.287 -0.468 0.000 0.933 297 K CB -0.467 31.768 32.500 -0.441 0.000 0.714 297 K HN 0.032 nan 8.250 nan 0.000 0.438 298 I N 1.273 121.609 120.570 -0.391 0.000 2.286 298 I HA -0.280 3.899 4.170 0.015 0.000 0.248 298 I C 2.288 178.365 176.117 -0.066 0.000 1.115 298 I CA 1.275 62.473 61.300 -0.171 0.000 1.392 298 I CB -0.109 37.880 38.000 -0.019 0.000 1.065 298 I HN 0.151 nan 8.210 nan 0.000 0.418 299 K N 0.776 121.125 120.400 -0.085 0.000 2.026 299 K HA -0.158 4.171 4.320 0.015 0.000 0.208 299 K C 2.287 178.897 176.600 0.017 0.000 1.048 299 K CA 1.600 57.871 56.287 -0.027 0.000 0.929 299 K CB -0.299 32.177 32.500 -0.040 0.000 0.713 299 K HN 0.316 nan 8.250 nan 0.000 0.439 300 A N 1.032 123.843 122.820 -0.015 0.000 1.933 300 A HA -0.142 4.187 4.320 0.015 0.000 0.218 300 A C 1.852 179.588 177.584 0.253 0.000 1.175 300 A CA 1.218 53.301 52.037 0.077 0.000 0.628 300 A CB -0.598 18.428 19.000 0.043 0.000 0.814 300 A HN 0.165 nan 8.150 nan 0.000 0.444 301 F N -0.611 119.388 119.950 0.081 0.000 2.216 301 F HA 0.117 4.652 4.527 0.014 0.000 0.300 301 F C 2.263 178.134 175.800 0.119 0.000 1.085 301 F CA 0.786 58.844 58.000 0.096 0.000 1.326 301 F CB -1.099 37.963 39.000 0.104 0.000 1.027 301 F HN 0.444 nan 8.300 nan 0.000 0.497 302 G N -0.978 107.993 108.800 0.284 0.000 2.179 302 G HA2 -0.289 3.680 3.960 0.015 0.000 0.220 302 G HA3 -0.289 3.680 3.960 0.015 0.000 0.220 302 G C 1.206 176.151 174.900 0.075 0.000 0.990 302 G CA 0.681 45.903 45.100 0.203 0.000 0.646 302 G HN 0.475 nan 8.290 nan 0.000 0.517 303 S N -0.096 115.622 115.700 0.029 0.000 2.562 303 S HA 0.626 5.105 4.470 0.015 0.000 0.221 303 S C 1.466 176.018 174.600 -0.080 0.000 0.975 303 S CA 1.304 59.372 58.200 -0.220 0.000 0.918 303 S CB 0.205 63.413 63.200 0.013 0.000 0.772 303 S HN 1.932 nan 8.310 nan 0.000 0.531 304 A N 1.013 123.813 122.820 -0.034 0.000 2.531 304 A HA 0.493 4.822 4.320 0.015 0.000 0.236 304 A C 1.602 179.067 177.584 -0.197 0.000 1.062 304 A CA 0.289 52.278 52.037 -0.080 0.000 0.760 304 A CB -1.069 17.893 19.000 -0.062 0.000 0.995 304 A HN 1.560 nan 8.150 nan 0.000 0.501 305 G N 0.596 109.272 108.800 -0.207 0.000 2.189 305 G HA2 -0.264 3.705 3.960 0.015 0.000 0.267 305 G HA3 -0.264 3.705 3.960 0.015 0.000 0.267 305 G C 0.621 175.269 174.900 -0.420 0.000 0.975 305 G CA 0.842 45.760 45.100 -0.302 0.000 0.644 305 G HN 0.993 nan 8.290 nan 0.000 0.537 306 H N -0.499 118.448 119.070 -0.206 0.000 2.586 306 H HA 0.422 4.987 4.556 0.014 0.000 0.273 306 H C 2.638 177.884 175.328 -0.136 0.000 0.997 306 H CA 0.882 56.813 56.048 -0.194 0.000 1.177 306 H CB 0.105 29.644 29.762 -0.371 0.000 1.471 306 H HN 0.559 nan 8.280 nan 0.000 0.538 307 A N 0.843 123.624 122.820 -0.065 0.000 1.986 307 A HA -0.126 4.203 4.320 0.015 0.000 0.220 307 A C 2.478 179.921 177.584 -0.235 0.000 1.171 307 A CA 1.724 53.685 52.037 -0.128 0.000 0.640 307 A CB -0.758 18.186 19.000 -0.094 0.000 0.811 307 A HN 0.408 nan 8.150 nan 0.000 0.451 308 G N -1.467 107.230 108.800 -0.171 0.000 3.284 308 G HA2 0.219 4.188 3.960 0.015 0.000 0.236 308 G HA3 0.219 4.188 3.960 0.015 0.000 0.236 308 G C 0.426 175.242 174.900 -0.139 0.000 1.158 308 G CA 0.597 45.597 45.100 -0.166 0.000 0.774 308 G HN 0.363 nan 8.290 nan 0.000 0.545 309 D N -0.062 120.267 120.400 -0.118 0.000 2.219 309 D HA 0.049 4.698 4.640 0.015 0.000 0.205 309 D C 0.493 176.886 176.300 0.154 0.000 0.970 309 D CA 0.867 54.906 54.000 0.064 0.000 0.851 309 D CB 0.022 40.975 40.800 0.255 0.000 0.943 309 D HN 0.625 nan 8.370 nan 0.000 0.488 310 Y N -1.915 118.423 120.300 0.064 0.000 2.581 310 Y HA 0.599 5.158 4.550 0.015 0.000 0.345 310 Y C -0.379 175.558 175.900 0.062 0.000 1.036 310 Y CA -1.943 56.197 58.100 0.067 0.000 1.042 310 Y CB 0.958 39.467 38.460 0.082 0.000 1.289 310 Y HN -0.441 nan 8.280 nan 0.000 0.471 311 K N 1.534 122.057 120.400 0.205 0.000 2.276 311 K HA 0.458 4.787 4.320 0.015 0.000 0.285 311 K C -1.345 175.390 176.600 0.224 0.000 1.062 311 K CA -0.359 56.008 56.287 0.134 0.000 0.918 311 K CB 0.698 33.263 32.500 0.108 0.000 1.055 311 K HN 0.691 nan 8.250 nan 0.000 0.477 312 V N 5.517 125.539 119.914 0.180 0.000 2.521 312 V HA 0.079 4.208 4.120 0.015 0.000 0.286 312 V C -0.047 176.141 176.094 0.157 0.000 1.034 312 V CA -0.653 61.783 62.300 0.226 0.000 1.045 312 V CB 1.089 33.010 31.823 0.163 0.000 0.974 312 V HN 0.533 nan 8.190 nan 0.000 0.480 313 V N 5.805 125.826 119.914 0.179 0.000 2.461 313 V HA 0.247 4.376 4.120 0.015 0.000 0.275 313 V C 0.750 176.839 176.094 -0.008 0.000 1.047 313 V CA -0.144 62.204 62.300 0.080 0.000 0.955 313 V CB 1.496 33.408 31.823 0.149 0.000 0.988 313 V HN 1.088 nan 8.190 nan 0.000 0.471 314 S N 5.387 121.053 115.700 -0.055 0.000 2.600 314 S HA 0.313 4.792 4.470 0.015 0.000 0.265 314 S C 1.127 175.646 174.600 -0.134 0.000 1.325 314 S CA -0.493 57.671 58.200 -0.060 0.000 1.002 314 S CB 0.590 63.761 63.200 -0.048 0.000 0.921 314 S HN 0.515 nan 8.310 nan 0.000 0.554 315 L N 0.269 121.444 121.223 -0.080 0.000 2.042 315 L HA -0.116 4.233 4.340 0.015 0.000 0.210 315 L C 2.951 179.738 176.870 -0.138 0.000 1.076 315 L CA 1.997 56.782 54.840 -0.091 0.000 0.749 315 L CB -0.729 41.319 42.059 -0.019 0.000 0.893 315 L HN 0.840 nan 8.230 nan 0.000 0.432 316 E N 0.729 120.863 120.200 -0.109 0.000 2.077 316 E HA -0.235 4.124 4.350 0.015 0.000 0.193 316 E C 1.951 178.448 176.600 -0.171 0.000 0.989 316 E CA 1.544 57.877 56.400 -0.111 0.000 0.800 316 E CB 0.025 29.680 29.700 -0.074 0.000 0.746 316 E HN 0.456 nan 8.360 nan 0.000 0.452 317 E N -0.378 119.692 120.200 -0.217 0.000 2.152 317 E HA -0.055 4.304 4.350 0.015 0.000 0.192 317 E C 1.963 178.233 176.600 -0.551 0.000 0.983 317 E CA 0.697 56.926 56.400 -0.284 0.000 0.818 317 E CB -0.133 29.431 29.700 -0.227 0.000 0.758 317 E HN 0.362 nan 8.360 nan 0.000 0.467 318 A N 1.736 124.122 122.820 -0.724 0.000 2.070 318 A HA -0.194 4.135 4.320 0.015 0.000 0.220 318 A C 1.848 178.995 177.584 -0.728 0.000 1.159 318 A CA 1.089 52.342 52.037 -1.306 0.000 0.656 318 A CB -0.261 18.157 19.000 -0.970 0.000 0.800 318 A HN 0.051 nan 8.150 nan 0.000 0.453 319 K N -0.200 120.001 120.400 -0.333 0.000 2.152 319 K HA -0.104 4.225 4.320 0.015 0.000 0.206 319 K C 2.085 178.625 176.600 -0.100 0.000 1.048 319 K CA 1.054 57.285 56.287 -0.093 0.000 0.933 319 K CB -0.297 32.163 32.500 -0.066 0.000 0.721 319 K HN 0.467 nan 8.250 nan 0.000 0.447 320 A N 0.600 123.285 122.820 -0.227 0.000 2.121 320 A HA -0.132 4.197 4.320 0.015 0.000 0.218 320 A C 1.359 178.913 177.584 -0.050 0.000 1.154 320 A CA 0.711 52.675 52.037 -0.122 0.000 0.679 320 A CB -0.557 18.372 19.000 -0.118 0.000 0.795 320 A HN 0.371 nan 8.150 nan 0.000 0.458 321 W N -1.352 119.764 121.300 -0.307 0.000 2.425 321 W HA -0.004 4.664 4.660 0.015 0.000 0.277 321 W C 0.697 176.904 176.519 -0.520 0.000 1.231 321 W CA 0.560 57.594 57.345 -0.518 0.000 1.248 321 W CB -0.905 28.005 29.460 -0.917 0.000 1.117 321 W HN 0.541 nan 8.180 nan 0.000 0.568 322 Y N -0.270 120.099 120.300 0.116 0.000 2.607 322 Y HA 0.270 4.829 4.550 0.014 0.000 0.266 322 Y C 0.830 176.756 175.900 0.044 0.000 1.178 322 Y CA -0.301 57.824 58.100 0.043 0.000 1.226 322 Y CB -0.365 38.082 38.460 -0.022 0.000 1.144 322 Y HN -0.294 nan 8.280 nan 0.000 0.528 323 K N 0.000 120.481 120.400 0.134 0.000 2.780 323 K HA 0.000 4.329 4.320 0.015 0.000 0.191 323 K CA 0.000 56.339 56.287 0.086 0.000 0.838 323 K CB 0.000 32.533 32.500 0.056 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543