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 1n2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAGGDLDA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 I N 2.752 123.306 120.570 -0.026 0.000 2.529 3 I HA 0.276 4.446 4.170 0.000 0.000 0.284 3 I C -1.717 174.389 176.117 -0.018 0.000 1.082 3 I CA -1.490 59.785 61.300 -0.041 0.000 1.406 3 I CB 0.876 38.845 38.000 -0.051 0.000 1.405 3 I HN 0.467 nan 8.210 nan 0.000 0.548 4 P HA 0.078 nan 4.420 nan 0.000 0.269 4 P C -0.541 176.805 177.300 0.076 0.000 1.217 4 P CA -0.331 62.794 63.100 0.041 0.000 0.783 4 P CB 0.465 32.193 31.700 0.045 0.000 0.898 5 A N 1.972 124.845 122.820 0.088 0.000 2.498 5 A HA 0.343 4.664 4.320 0.000 0.000 0.239 5 A C -0.594 177.008 177.584 0.030 0.000 1.068 5 A CA 0.364 52.395 52.037 -0.009 0.000 0.766 5 A CB -0.700 18.248 19.000 -0.088 0.000 1.003 5 A HN 0.504 nan 8.150 nan 0.000 0.497 6 F N 3.311 123.102 119.950 -0.264 0.000 2.579 6 F HA 0.410 4.937 4.527 0.000 0.000 0.325 6 F C -0.749 174.869 175.800 -0.304 0.000 1.162 6 F CA -0.607 57.284 58.000 -0.182 0.000 0.946 6 F CB 1.439 40.425 39.000 -0.022 0.000 1.211 6 F HN 0.633 nan 8.300 nan 0.000 0.447 7 H N 6.298 124.949 119.070 -0.698 0.000 2.623 7 H HA 0.322 4.879 4.556 0.000 0.000 0.299 7 H C -2.552 172.289 175.328 -0.813 0.000 1.052 7 H CA -2.060 53.663 56.048 -0.542 0.000 1.231 7 H CB 0.988 30.571 29.762 -0.299 0.000 1.389 7 H HN 0.343 nan 8.280 nan 0.000 0.469 8 P HA 0.017 nan 4.420 nan 0.000 0.267 8 P C 1.113 178.334 177.300 -0.133 0.000 1.200 8 P CA 0.949 63.886 63.100 -0.270 0.000 0.772 8 P CB 0.673 32.388 31.700 0.025 0.000 0.855 9 G N 0.785 109.550 108.800 -0.059 0.000 2.184 9 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 9 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 9 G C 0.013 174.885 174.900 -0.048 0.000 0.975 9 G CA -0.011 45.073 45.100 -0.027 0.000 0.642 9 G HN 0.566 nan 8.290 nan 0.000 0.536 10 E N -1.054 119.090 120.200 -0.093 0.000 2.281 10 E HA 0.631 4.981 4.350 0.000 0.000 0.262 10 E C -0.690 175.874 176.600 -0.059 0.000 0.933 10 E CA -1.224 55.130 56.400 -0.077 0.000 0.809 10 E CB 1.927 31.572 29.700 -0.092 0.000 1.242 10 E HN 0.142 nan 8.360 nan 0.000 0.418 11 L N 2.620 123.822 121.223 -0.035 0.000 2.278 11 L HA 0.215 4.555 4.340 0.000 0.000 0.287 11 L C -0.877 175.969 176.870 -0.040 0.000 1.072 11 L CA 0.054 54.888 54.840 -0.012 0.000 0.819 11 L CB 0.014 42.068 42.059 -0.008 0.000 1.176 11 L HN 0.354 nan 8.230 nan 0.000 0.435 12 N N 4.780 123.462 118.700 -0.031 0.000 2.425 12 N HA 0.334 5.074 4.740 0.000 0.000 0.268 12 N C -1.217 174.109 175.510 -0.308 0.000 0.991 12 N CA -0.442 52.508 53.050 -0.165 0.000 0.931 12 N CB 2.178 40.648 38.487 -0.028 0.000 1.130 12 N HN 0.337 nan 8.380 nan 0.000 0.493 13 V N 3.605 123.269 119.914 -0.417 0.000 2.398 13 V HA 0.409 4.529 4.120 0.000 0.000 0.286 13 V C -0.924 174.903 176.094 -0.445 0.000 1.026 13 V CA -0.567 61.560 62.300 -0.288 0.000 0.868 13 V CB 0.226 31.983 31.823 -0.112 0.000 0.982 13 V HN 0.504 nan 8.190 nan 0.000 0.443 14 Y N 1.857 122.252 120.300 0.158 0.000 2.425 14 Y HA 0.427 4.977 4.550 0.000 0.000 0.344 14 Y C 1.060 177.115 175.900 0.259 0.000 0.969 14 Y CA -0.575 57.629 58.100 0.173 0.000 1.052 14 Y CB 2.502 41.048 38.460 0.144 0.000 1.215 14 Y HN 0.503 nan 8.280 nan 0.000 0.451 15 S N 1.011 116.905 115.700 0.323 0.000 2.506 15 S HA 0.270 4.740 4.470 0.000 0.000 0.219 15 S C 0.629 175.400 174.600 0.285 0.000 1.031 15 S CA 0.030 58.361 58.200 0.218 0.000 0.911 15 S CB 0.333 63.592 63.200 0.099 0.000 0.812 15 S HN 0.669 nan 8.310 nan 0.000 0.497 16 A N 2.536 125.524 122.820 0.280 0.000 2.320 16 A HA 0.528 4.848 4.320 0.000 0.000 0.287 16 A C -1.742 175.967 177.584 0.208 0.000 1.181 16 A CA -1.410 50.748 52.037 0.201 0.000 0.831 16 A CB 0.289 19.355 19.000 0.109 0.000 1.102 16 A HN 0.059 nan 8.150 nan 0.000 0.513 17 P HA -0.166 nan 4.420 nan 0.000 0.216 17 P C 1.771 178.973 177.300 -0.163 0.000 1.153 17 P CA 2.079 65.175 63.100 -0.006 0.000 0.858 17 P CB 0.205 31.936 31.700 0.051 0.000 0.789 18 G N -0.506 108.243 108.800 -0.085 0.000 2.422 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 18 G C 1.216 176.023 174.900 -0.155 0.000 1.146 18 G CA 0.940 45.974 45.100 -0.110 0.000 0.769 18 G HN 0.188 nan 8.290 nan 0.000 0.547 19 D N -0.142 120.177 120.400 -0.135 0.000 2.097 19 D HA -0.085 4.556 4.640 0.000 0.000 0.197 19 D C 2.579 178.609 176.300 -0.450 0.000 0.984 19 D CA 0.788 54.664 54.000 -0.207 0.000 0.826 19 D CB -0.639 40.129 40.800 -0.053 0.000 0.973 19 D HN 0.128 nan 8.370 nan 0.000 0.460 20 V N 0.653 120.277 119.914 -0.483 0.000 2.626 20 V HA -0.140 3.980 4.120 0.000 0.000 0.252 20 V C 2.086 177.886 176.094 -0.491 0.000 1.067 20 V CA 1.862 63.786 62.300 -0.626 0.000 1.081 20 V CB -0.364 31.036 31.823 -0.704 0.000 0.686 20 V HN 0.169 nan 8.190 nan 0.000 0.468 21 A N -0.378 122.200 122.820 -0.403 0.000 1.898 21 A HA -0.202 4.118 4.320 0.000 0.000 0.216 21 A C 1.963 179.397 177.584 -0.251 0.000 1.181 21 A CA 1.912 53.772 52.037 -0.294 0.000 0.620 21 A CB -0.668 18.194 19.000 -0.229 0.000 0.819 21 A HN 0.592 nan 8.150 nan 0.000 0.442 22 D N -0.220 120.032 120.400 -0.247 0.000 2.097 22 D HA -0.101 4.540 4.640 0.000 0.000 0.195 22 D C 2.113 178.271 176.300 -0.237 0.000 0.989 22 D CA 1.492 55.369 54.000 -0.205 0.000 0.827 22 D CB -0.503 40.193 40.800 -0.172 0.000 0.966 22 D HN 0.205 nan 8.370 nan 0.000 0.456 23 V N 0.718 120.432 119.914 -0.333 0.000 2.295 23 V HA -0.219 3.901 4.120 0.000 0.000 0.246 23 V C 2.613 178.500 176.094 -0.345 0.000 1.049 23 V CA 1.853 63.936 62.300 -0.362 0.000 1.024 23 V CB -0.606 30.901 31.823 -0.526 0.000 0.648 23 V HN 0.196 nan 8.190 nan 0.000 0.447 24 S N -0.266 115.239 115.700 -0.325 0.000 2.359 24 S HA -0.292 4.179 4.470 0.000 0.000 0.224 24 S C 2.247 176.724 174.600 -0.205 0.000 1.035 24 S CA 2.175 60.219 58.200 -0.259 0.000 1.018 24 S CB -0.348 62.716 63.200 -0.226 0.000 0.876 24 S HN 0.550 nan 8.310 nan 0.000 0.448 25 R N 0.417 120.807 120.500 -0.183 0.000 2.073 25 R HA -0.046 4.294 4.340 0.000 0.000 0.234 25 R C 2.443 178.663 176.300 -0.132 0.000 1.134 25 R CA 1.432 57.449 56.100 -0.138 0.000 0.952 25 R CB -0.756 29.470 30.300 -0.124 0.000 0.850 25 R HN 0.477 nan 8.270 nan 0.000 0.433 26 A N 1.076 123.806 122.820 -0.151 0.000 1.908 26 A HA -0.145 4.175 4.320 0.000 0.000 0.218 26 A C 2.210 179.707 177.584 -0.144 0.000 1.181 26 A CA 1.295 53.253 52.037 -0.131 0.000 0.627 26 A CB -0.551 18.370 19.000 -0.131 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.445 27 L N -1.383 119.714 121.223 -0.209 0.000 2.093 27 L HA -0.133 4.207 4.340 0.000 0.000 0.208 27 L C 2.772 179.561 176.870 -0.135 0.000 1.085 27 L CA 1.560 56.271 54.840 -0.216 0.000 0.755 27 L CB -0.412 41.437 42.059 -0.350 0.000 0.904 27 L HN 0.430 nan 8.230 nan 0.000 0.435 28 R N 0.427 120.854 120.500 -0.121 0.000 2.152 28 R HA -0.125 4.216 4.340 0.000 0.000 0.232 28 R C 2.119 178.382 176.300 -0.062 0.000 1.117 28 R CA 0.989 57.040 56.100 -0.081 0.000 0.981 28 R CB -0.035 30.221 30.300 -0.074 0.000 0.870 28 R HN 0.361 nan 8.270 nan 0.000 0.451 29 L N -0.199 120.984 121.223 -0.067 0.000 2.341 29 L HA -0.019 4.321 4.340 0.000 0.000 0.214 29 L C 1.943 178.789 176.870 -0.040 0.000 1.115 29 L CA 1.231 56.041 54.840 -0.049 0.000 0.820 29 L CB -0.118 41.910 42.059 -0.051 0.000 0.944 29 L HN 0.317 nan 8.230 nan 0.000 0.452 30 T N -3.832 110.694 114.554 -0.046 0.000 3.129 30 T HA 0.248 4.598 4.350 0.000 0.000 0.251 30 T C 1.271 175.960 174.700 -0.019 0.000 1.117 30 T CA 0.467 62.550 62.100 -0.029 0.000 1.034 30 T CB 0.521 69.371 68.868 -0.030 0.000 0.968 30 T HN 0.415 nan 8.240 nan 0.000 0.526 31 G N 1.268 110.054 108.800 -0.024 0.000 2.135 31 G HA2 -0.138 3.822 3.960 0.000 0.000 0.183 31 G HA3 -0.138 3.822 3.960 0.000 0.000 0.183 31 G C -0.087 174.806 174.900 -0.012 0.000 1.004 31 G CA -0.709 44.383 45.100 -0.013 0.000 0.677 31 G HN 0.550 nan 8.290 nan 0.000 0.512 32 R N -0.336 120.148 120.500 -0.028 0.000 2.787 32 R HA 0.651 4.991 4.340 0.000 0.000 0.271 32 R C -0.013 176.273 176.300 -0.024 0.000 0.993 32 R CA -0.818 55.267 56.100 -0.025 0.000 0.993 32 R CB 1.257 31.528 30.300 -0.049 0.000 1.155 32 R HN 0.239 nan 8.270 nan 0.000 0.486 33 R N 0.806 121.301 120.500 -0.007 0.000 2.295 33 R HA 0.328 4.668 4.340 0.000 0.000 0.324 33 R C -0.542 175.763 176.300 0.008 0.000 0.968 33 R CA -0.639 55.464 56.100 0.005 0.000 0.837 33 R CB 1.751 32.067 30.300 0.026 0.000 1.133 33 R HN 0.223 nan 8.270 nan 0.000 0.450 34 V N 5.460 125.373 119.914 -0.002 0.000 2.455 34 V HA 0.196 4.316 4.120 0.000 0.000 0.273 34 V C 0.313 176.438 176.094 0.051 0.000 1.045 34 V CA -0.009 62.289 62.300 -0.003 0.000 0.976 34 V CB 1.031 32.830 31.823 -0.040 0.000 0.993 34 V HN 0.627 nan 8.190 nan 0.000 0.475 35 M N 6.218 125.861 119.600 0.073 0.000 2.268 35 M HA 0.515 4.995 4.480 0.000 0.000 0.344 35 M C -0.813 175.561 176.300 0.123 0.000 1.106 35 M CA -0.791 54.609 55.300 0.167 0.000 1.010 35 M CB 1.434 34.098 32.600 0.107 0.000 1.649 35 M HN 0.495 nan 8.290 nan 0.000 0.443 36 L N 4.203 125.538 121.223 0.187 0.000 2.341 36 L HA 0.675 5.015 4.340 0.000 0.000 0.278 36 L C -1.241 175.700 176.870 0.119 0.000 1.005 36 L CA -0.423 54.483 54.840 0.111 0.000 0.818 36 L CB 1.683 43.787 42.059 0.075 0.000 1.259 36 L HN 0.461 nan 8.230 nan 0.000 0.418 37 V N 6.835 126.773 119.914 0.041 0.000 2.305 37 V HA 0.437 4.557 4.120 0.000 0.000 0.275 37 V C -2.279 173.798 176.094 -0.029 0.000 1.020 37 V CA -1.305 60.987 62.300 -0.014 0.000 0.811 37 V CB 1.234 33.036 31.823 -0.036 0.000 1.031 37 V HN 0.710 nan 8.190 nan 0.000 0.439 38 P HA 0.413 nan 4.420 nan 0.000 0.281 38 P C -0.154 177.160 177.300 0.022 0.000 1.252 38 P CA 0.201 63.296 63.100 -0.008 0.000 0.778 38 P CB 1.033 32.733 31.700 -0.000 0.000 0.895 39 T N -0.438 114.144 114.554 0.047 0.000 2.812 39 T HA 0.535 4.885 4.350 0.000 0.000 0.294 39 T C 0.163 174.876 174.700 0.022 0.000 1.159 39 T CA -0.802 61.304 62.100 0.010 0.000 1.008 39 T CB 1.066 69.862 68.868 -0.120 0.000 1.289 39 T HN 0.139 nan 8.240 nan 0.000 0.514 40 M N 1.419 121.017 119.600 -0.002 0.000 2.673 40 M HA 0.387 4.867 4.480 0.000 0.000 0.334 40 M C 1.132 177.479 176.300 0.078 0.000 1.211 40 M CA 0.053 55.358 55.300 0.009 0.000 0.962 40 M CB -0.071 32.477 32.600 -0.087 0.000 1.343 40 M HN 1.259 nan 8.290 nan 0.000 0.511 41 G N 1.368 110.146 108.800 -0.037 0.000 2.642 41 G HA2 -0.091 3.869 3.960 0.000 0.000 0.231 41 G HA3 -0.091 3.869 3.960 0.000 0.000 0.231 41 G C 0.216 175.077 174.900 -0.065 0.000 1.338 41 G CA -0.137 44.937 45.100 -0.044 0.000 0.883 41 G HN 1.124 nan 8.290 nan 0.000 0.570 42 A N -1.984 120.829 122.820 -0.012 0.000 2.610 42 A HA -0.033 4.287 4.320 0.000 0.000 0.299 42 A C 0.775 178.349 177.584 -0.017 0.000 1.487 42 A CA 1.782 53.824 52.037 0.008 0.000 0.743 42 A CB -2.048 16.962 19.000 0.017 0.000 1.070 42 A HN 1.867 nan 8.150 nan 0.000 0.439 43 L N 0.754 121.934 121.223 -0.072 0.000 2.456 43 L HA 0.551 4.892 4.340 0.000 0.000 0.272 43 L C 0.887 177.859 176.870 0.170 0.000 1.189 43 L CA 0.224 55.040 54.840 -0.039 0.000 0.846 43 L CB 0.296 42.320 42.059 -0.058 0.000 1.111 43 L HN 0.834 nan 8.230 nan 0.000 0.475 44 H N -0.824 118.521 119.070 0.458 0.000 2.931 44 H HA 0.354 4.911 4.556 0.000 0.000 0.331 44 H C 0.128 175.510 175.328 0.090 0.000 1.273 44 H CA -0.988 55.157 56.048 0.162 0.000 1.171 44 H CB 0.467 30.268 29.762 0.065 0.000 1.898 44 H HN 0.319 nan 8.280 nan 0.000 0.562 45 E N 0.438 120.810 120.200 0.286 0.000 2.219 45 E HA -0.122 4.228 4.350 0.000 0.000 0.198 45 E C 2.020 178.717 176.600 0.163 0.000 0.998 45 E CA 1.332 57.831 56.400 0.165 0.000 0.818 45 E CB -0.684 29.070 29.700 0.090 0.000 0.741 45 E HN 0.857 nan 8.360 nan 0.000 0.477 46 G N 0.425 109.420 108.800 0.324 0.000 2.421 46 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 46 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 46 G C 1.233 176.107 174.900 -0.043 0.000 1.171 46 G CA 1.020 46.190 45.100 0.117 0.000 0.775 46 G HN 0.391 nan 8.290 nan 0.000 0.543 47 H N 0.110 119.167 119.070 -0.023 0.000 2.389 47 H HA 0.140 4.696 4.556 0.000 0.000 0.299 47 H C 2.518 177.832 175.328 -0.022 0.000 1.081 47 H CA 0.777 56.784 56.048 -0.068 0.000 1.345 47 H CB -0.078 29.581 29.762 -0.172 0.000 1.393 47 H HN 0.221 nan 8.280 nan 0.000 0.520 48 L N 0.216 121.502 121.223 0.106 0.000 2.275 48 L HA -0.083 4.257 4.340 0.000 0.000 0.215 48 L C 2.635 179.525 176.870 0.033 0.000 1.119 48 L CA 0.532 55.408 54.840 0.059 0.000 0.790 48 L CB -0.423 41.671 42.059 0.058 0.000 0.919 48 L HN 0.370 nan 8.230 nan 0.000 0.443 49 A N 0.185 123.032 122.820 0.045 0.000 1.930 49 A HA -0.145 4.175 4.320 0.000 0.000 0.217 49 A C 2.129 179.726 177.584 0.022 0.000 1.175 49 A CA 1.285 53.344 52.037 0.037 0.000 0.627 49 A CB -0.378 18.655 19.000 0.055 0.000 0.815 49 A HN 0.262 nan 8.150 nan 0.000 0.443 50 L N -0.663 120.580 121.223 0.033 0.000 2.056 50 L HA -0.105 4.235 4.340 0.000 0.000 0.207 50 L C 2.547 179.319 176.870 -0.162 0.000 1.078 50 L CA 1.223 56.066 54.840 0.004 0.000 0.749 50 L CB -0.769 41.328 42.059 0.062 0.000 0.901 50 L HN 0.189 nan 8.230 nan 0.000 0.433 51 V N -0.465 119.388 119.914 -0.101 0.000 2.287 51 V HA -0.327 3.794 4.120 0.000 0.000 0.248 51 V C 2.685 178.679 176.094 -0.167 0.000 1.053 51 V CA 1.802 64.018 62.300 -0.140 0.000 1.027 51 V CB -0.514 31.276 31.823 -0.055 0.000 0.646 51 V HN 0.406 nan 8.190 nan 0.000 0.447 52 R N -0.101 120.339 120.500 -0.100 0.000 2.096 52 R HA -0.088 4.252 4.340 0.000 0.000 0.235 52 R C 2.409 178.642 176.300 -0.111 0.000 1.127 52 R CA 1.395 57.448 56.100 -0.079 0.000 0.968 52 R CB -0.592 29.691 30.300 -0.028 0.000 0.861 52 R HN 0.544 nan 8.270 nan 0.000 0.440 53 A N 1.122 123.860 122.820 -0.138 0.000 1.902 53 A HA -0.116 4.204 4.320 0.000 0.000 0.217 53 A C 2.339 179.726 177.584 -0.329 0.000 1.181 53 A CA 1.709 53.678 52.037 -0.115 0.000 0.623 53 A CB -0.644 18.381 19.000 0.041 0.000 0.818 53 A HN 0.397 nan 8.150 nan 0.000 0.443 54 A N -0.408 121.936 122.820 -0.793 0.000 1.898 54 A HA -0.122 4.199 4.320 0.000 0.000 0.216 54 A C 2.123 179.526 177.584 -0.302 0.000 1.181 54 A CA 1.841 53.324 52.037 -0.924 0.000 0.620 54 A CB -0.416 17.970 19.000 -1.023 0.000 0.819 54 A HN 0.525 nan 8.150 nan 0.000 0.442 55 K N 0.268 120.540 120.400 -0.214 0.000 2.147 55 K HA -0.185 4.135 4.320 0.000 0.000 0.205 55 K C 2.104 178.676 176.600 -0.046 0.000 1.049 55 K CA 1.444 57.674 56.287 -0.095 0.000 0.936 55 K CB -0.133 32.325 32.500 -0.068 0.000 0.722 55 K HN 0.628 nan 8.250 nan 0.000 0.446 56 R N -0.095 120.380 120.500 -0.042 0.000 2.280 56 R HA 0.046 4.386 4.340 0.000 0.000 0.207 56 R C 0.189 176.501 176.300 0.021 0.000 1.043 56 R CA 0.215 56.314 56.100 -0.002 0.000 1.006 56 R CB -0.308 29.997 30.300 0.009 0.000 0.885 56 R HN -0.142 nan 8.270 nan 0.000 0.467 57 V N 3.745 123.677 119.914 0.030 0.000 2.529 57 V HA 0.115 4.235 4.120 0.000 0.000 0.292 57 V C -1.994 174.123 176.094 0.039 0.000 1.028 57 V CA -1.564 60.771 62.300 0.059 0.000 1.074 57 V CB 0.804 32.688 31.823 0.102 0.000 0.958 57 V HN 0.171 nan 8.190 nan 0.000 0.481 58 P HA 0.202 nan 4.420 nan 0.000 0.265 58 P C 0.920 178.236 177.300 0.027 0.000 1.193 58 P CA 1.228 64.345 63.100 0.028 0.000 0.765 58 P CB 0.564 32.280 31.700 0.026 0.000 0.823 59 G N 1.887 110.701 108.800 0.024 0.000 2.162 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 59 G C 0.346 175.259 174.900 0.022 0.000 0.976 59 G CA 0.278 45.391 45.100 0.022 0.000 0.655 59 G HN 0.795 nan 8.290 nan 0.000 0.533 60 S N -1.121 114.594 115.700 0.025 0.000 2.572 60 S HA 0.571 5.041 4.470 0.000 0.000 0.279 60 S C 0.188 174.801 174.600 0.023 0.000 1.341 60 S CA 0.080 58.294 58.200 0.022 0.000 1.043 60 S CB 2.404 65.612 63.200 0.014 0.000 0.887 60 S HN 1.666 nan 8.310 nan 0.000 0.516 61 V N 3.709 123.632 119.914 0.014 0.000 2.531 61 V HA 0.559 4.680 4.120 0.000 0.000 0.301 61 V C -0.808 175.296 176.094 0.018 0.000 1.034 61 V CA -0.723 61.592 62.300 0.025 0.000 0.865 61 V CB 1.689 33.496 31.823 -0.026 0.000 0.995 61 V HN 0.911 nan 8.190 nan 0.000 0.424 62 V N 7.364 127.296 119.914 0.030 0.000 2.407 62 V HA 0.456 4.576 4.120 0.000 0.000 0.278 62 V C -0.066 176.054 176.094 0.043 0.000 1.037 62 V CA -0.406 61.899 62.300 0.008 0.000 0.900 62 V CB 1.635 33.440 31.823 -0.029 0.000 0.983 62 V HN 0.664 nan 8.190 nan 0.000 0.459 63 V N 6.073 126.011 119.914 0.041 0.000 2.357 63 V HA 0.393 4.513 4.120 0.000 0.000 0.284 63 V C -0.120 176.020 176.094 0.077 0.000 1.018 63 V CA -0.515 61.830 62.300 0.075 0.000 0.841 63 V CB 1.750 33.605 31.823 0.054 0.000 0.991 63 V HN 0.604 nan 8.190 nan 0.000 0.437 64 V N 4.931 124.902 119.914 0.095 0.000 2.370 64 V HA 0.448 4.568 4.120 0.000 0.000 0.283 64 V C 0.416 176.586 176.094 0.127 0.000 1.023 64 V CA -0.355 61.990 62.300 0.076 0.000 0.857 64 V CB 2.009 33.856 31.823 0.041 0.000 0.985 64 V HN 0.986 nan 8.190 nan 0.000 0.443 65 S N 6.019 121.799 115.700 0.133 0.000 2.554 65 S HA 0.769 5.239 4.470 0.000 0.000 0.278 65 S C -0.650 173.998 174.600 0.079 0.000 1.242 65 S CA -0.618 57.679 58.200 0.161 0.000 1.051 65 S CB 1.264 64.603 63.200 0.232 0.000 0.986 65 S HN 0.510 nan 8.310 nan 0.000 0.502 66 I N 3.298 123.893 120.570 0.041 0.000 2.448 66 I HA 0.494 4.664 4.170 0.000 0.000 0.281 66 I C -1.388 174.789 176.117 0.100 0.000 1.027 66 I CA -0.422 60.903 61.300 0.043 0.000 1.111 66 I CB 1.249 39.260 38.000 0.019 0.000 1.236 66 I HN 0.719 nan 8.210 nan 0.000 0.452 67 F N 7.089 126.994 119.950 -0.075 0.000 2.689 67 F HA 0.418 4.945 4.527 0.000 0.000 0.332 67 F C -1.249 174.532 175.800 -0.031 0.000 1.209 67 F CA -0.742 57.209 58.000 -0.082 0.000 1.028 67 F CB 1.274 40.201 39.000 -0.121 0.000 1.291 67 F HN -0.018 nan 8.300 nan 0.000 0.500 68 V N 5.402 124.960 119.914 -0.593 0.000 2.387 68 V HA 0.134 4.254 4.120 0.000 0.000 0.260 68 V C 0.070 175.565 176.094 -1.000 0.000 1.054 68 V CA -0.401 61.546 62.300 -0.587 0.000 0.967 68 V CB 0.516 32.095 31.823 -0.406 0.000 1.036 68 V HN 0.664 nan 8.190 nan 0.000 0.481 69 N N 7.867 126.181 118.700 -0.643 0.000 2.415 69 N HA 0.255 4.995 4.740 0.000 0.000 0.250 69 N C -1.585 173.908 175.510 -0.028 0.000 1.127 69 N CA -1.932 50.883 53.050 -0.391 0.000 0.945 69 N CB 1.561 40.080 38.487 0.052 0.000 1.196 69 N HN 0.226 nan 8.380 nan 0.000 0.499 70 P HA -0.150 nan 4.420 nan 0.000 0.218 70 P C 1.444 178.773 177.300 0.048 0.000 1.148 70 P CA 1.054 64.110 63.100 -0.073 0.000 0.822 70 P CB 0.135 31.743 31.700 -0.153 0.000 0.784 71 M N -0.090 119.497 119.600 -0.021 0.000 2.358 71 M HA -0.188 4.293 4.480 0.000 0.000 0.264 71 M C 1.726 178.044 176.300 0.031 0.000 1.064 71 M CA 1.620 56.898 55.300 -0.036 0.000 1.093 71 M CB -0.297 32.259 32.600 -0.073 0.000 1.401 71 M HN -0.009 nan 8.290 nan 0.000 0.440 72 Q N -1.006 118.835 119.800 0.069 0.000 2.319 72 Q HA 0.106 4.446 4.340 0.000 0.000 0.202 72 Q C -0.494 175.494 176.000 -0.021 0.000 0.896 72 Q CA -0.195 55.581 55.803 -0.045 0.000 0.942 72 Q CB 0.014 28.625 28.738 -0.211 0.000 1.083 72 Q HN 0.266 nan 8.270 nan 0.000 0.510 73 F N 1.301 121.241 119.950 -0.018 0.000 2.377 73 F HA 0.553 5.080 4.527 0.000 0.000 0.328 73 F C 1.242 177.038 175.800 -0.007 0.000 1.094 73 F CA -0.225 57.770 58.000 -0.008 0.000 1.093 73 F CB 1.012 39.987 39.000 -0.043 0.000 1.214 73 F HN 0.025 nan 8.300 nan 0.000 0.518 74 G N 0.247 109.120 108.800 0.123 0.000 2.557 74 G HA2 0.429 4.390 3.960 0.000 0.000 0.292 74 G HA3 0.429 4.390 3.960 0.000 0.000 0.292 74 G C 0.654 175.598 174.900 0.072 0.000 1.237 74 G CA -0.207 44.933 45.100 0.067 0.000 0.978 74 G HN 0.872 nan 8.290 nan 0.000 0.498 75 A N -0.912 121.933 122.820 0.041 0.000 2.070 75 A HA 0.161 4.481 4.320 0.000 0.000 0.220 75 A C 2.139 179.744 177.584 0.035 0.000 1.159 75 A CA 2.050 54.106 52.037 0.031 0.000 0.656 75 A CB -0.281 18.731 19.000 0.020 0.000 0.800 75 A HN 1.089 nan 8.150 nan 0.000 0.453 76 G N -1.156 107.669 108.800 0.040 0.000 3.192 76 G HA2 0.409 4.369 3.960 0.000 0.000 0.239 76 G HA3 0.409 4.369 3.960 0.000 0.000 0.239 76 G C 0.701 175.641 174.900 0.066 0.000 1.084 76 G CA 0.505 45.629 45.100 0.040 0.000 0.784 76 G HN 0.700 nan 8.290 nan 0.000 0.540 77 G N 0.162 109.024 108.800 0.104 0.000 2.442 77 G HA2 0.363 4.323 3.960 0.000 0.000 0.249 77 G HA3 0.363 4.323 3.960 0.000 0.000 0.249 77 G C -0.927 174.117 174.900 0.240 0.000 1.263 77 G CA -0.238 44.977 45.100 0.192 0.000 0.846 77 G HN 0.002 nan 8.290 nan 0.000 0.555 78 D N 2.110 122.671 120.400 0.269 0.000 2.500 78 D HA 0.085 4.726 4.640 0.000 0.000 0.219 78 D C 1.482 177.852 176.300 0.116 0.000 1.137 78 D CA -0.643 53.452 54.000 0.158 0.000 0.946 78 D CB 1.059 41.924 40.800 0.108 0.000 1.022 78 D HN 0.148 nan 8.370 nan 0.000 0.518 79 L N 3.739 124.868 121.223 -0.157 0.000 1.989 79 L HA -0.144 4.196 4.340 0.000 0.000 0.211 79 L C 1.387 178.073 176.870 -0.307 0.000 1.071 79 L CA 1.933 56.362 54.840 -0.686 0.000 0.749 79 L CB -0.266 41.381 42.059 -0.688 0.000 0.890 79 L HN 0.232 nan 8.230 nan 0.000 0.431 80 D N 0.134 120.438 120.400 -0.159 0.000 2.221 80 D HA -0.181 4.459 4.640 0.000 0.000 0.204 80 D C 1.992 178.278 176.300 -0.023 0.000 0.982 80 D CA 1.487 55.437 54.000 -0.083 0.000 0.857 80 D CB -0.118 40.646 40.800 -0.059 0.000 0.934 80 D HN 0.579 nan 8.370 nan 0.000 0.475 81 A N -0.066 122.760 122.820 0.011 0.000 2.169 81 A HA -0.077 4.243 4.320 0.000 0.000 0.212 81 A C 0.733 178.364 177.584 0.078 0.000 1.153 81 A CA -0.198 51.859 52.037 0.033 0.000 0.756 81 A CB -0.510 18.506 19.000 0.027 0.000 0.813 81 A HN 0.159 nan 8.150 nan 0.000 0.471 82 Y N 1.507 121.820 120.300 0.021 0.000 2.610 82 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 82 Y C -2.147 173.790 175.900 0.062 0.000 1.201 82 Y CA -1.984 56.173 58.100 0.094 0.000 1.465 82 Y CB 0.218 38.735 38.460 0.096 0.000 1.283 82 Y HN 0.121 nan 8.280 nan 0.000 0.563 83 P HA 0.127 nan 4.420 nan 0.000 0.264 83 P C -1.275 176.030 177.300 0.008 0.000 1.193 83 P CA 0.423 63.433 63.100 -0.151 0.000 0.763 83 P CB 0.415 31.980 31.700 -0.226 0.000 0.810 84 R N 1.624 122.143 120.500 0.033 0.000 2.500 84 R HA 0.464 4.804 4.340 0.000 0.000 0.299 84 R C -0.588 175.731 176.300 0.031 0.000 1.038 84 R CA -0.466 55.667 56.100 0.054 0.000 0.903 84 R CB 1.412 31.744 30.300 0.053 0.000 1.177 84 R HN 0.432 nan 8.270 nan 0.000 0.455 85 T N -0.527 114.044 114.554 0.030 0.000 3.542 85 T HA 0.237 4.587 4.350 0.000 0.000 0.276 85 T C -2.291 172.420 174.700 0.019 0.000 1.412 85 T CA -1.648 60.465 62.100 0.021 0.000 1.664 85 T CB 1.147 70.028 68.868 0.021 0.000 0.863 85 T HN 0.131 nan 8.240 nan 0.000 0.661 86 P HA -0.143 nan 4.420 nan 0.000 0.215 86 P C 1.250 178.556 177.300 0.010 0.000 1.163 86 P CA 1.314 64.423 63.100 0.015 0.000 0.894 86 P CB 0.156 31.865 31.700 0.015 0.000 0.791 87 D N -0.867 119.538 120.400 0.009 0.000 2.097 87 D HA -0.177 4.463 4.640 0.000 0.000 0.195 87 D C 1.764 178.068 176.300 0.007 0.000 0.989 87 D CA 1.399 55.403 54.000 0.006 0.000 0.827 87 D CB -1.004 39.800 40.800 0.006 0.000 0.966 87 D HN 0.197 nan 8.370 nan 0.000 0.456 88 D N 0.378 120.785 120.400 0.011 0.000 2.144 88 D HA -0.130 4.510 4.640 0.000 0.000 0.200 88 D C 1.346 177.654 176.300 0.013 0.000 0.978 88 D CA 0.916 54.924 54.000 0.013 0.000 0.833 88 D CB 0.044 40.855 40.800 0.018 0.000 0.961 88 D HN -0.058 nan 8.370 nan 0.000 0.470 89 D N -0.122 120.284 120.400 0.010 0.000 2.092 89 D HA -0.131 4.509 4.640 0.000 0.000 0.193 89 D C 2.247 178.550 176.300 0.005 0.000 0.994 89 D CA 0.698 54.700 54.000 0.004 0.000 0.828 89 D CB -0.398 40.400 40.800 -0.004 0.000 0.963 89 D HN 0.300 nan 8.370 nan 0.000 0.450 90 L N 0.514 121.741 121.223 0.006 0.000 2.131 90 L HA -0.135 4.205 4.340 0.000 0.000 0.210 90 L C 2.468 179.341 176.870 0.004 0.000 1.092 90 L CA 0.968 55.811 54.840 0.005 0.000 0.759 90 L CB -0.436 41.624 42.059 0.002 0.000 0.903 90 L HN -0.016 nan 8.230 nan 0.000 0.435 91 A N -0.390 122.433 122.820 0.005 0.000 1.898 91 A HA -0.210 4.110 4.320 0.000 0.000 0.216 91 A C 2.251 179.840 177.584 0.008 0.000 1.181 91 A CA 1.279 53.319 52.037 0.004 0.000 0.620 91 A CB -0.346 18.657 19.000 0.006 0.000 0.819 91 A HN 0.459 nan 8.150 nan 0.000 0.442 92 Q N -0.373 119.434 119.800 0.012 0.000 2.079 92 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 92 Q C 2.089 178.097 176.000 0.013 0.000 0.974 92 Q CA 1.316 57.129 55.803 0.016 0.000 0.840 92 Q CB -0.336 28.416 28.738 0.024 0.000 0.898 92 Q HN 0.680 nan 8.270 nan 0.000 0.430 93 L N 0.195 121.424 121.223 0.011 0.000 2.083 93 L HA -0.190 4.151 4.340 0.000 0.000 0.209 93 L C 2.559 179.435 176.870 0.010 0.000 1.083 93 L CA 1.162 56.009 54.840 0.011 0.000 0.752 93 L CB -0.429 41.639 42.059 0.015 0.000 0.899 93 L HN 0.184 nan 8.230 nan 0.000 0.433 94 R N 0.071 120.575 120.500 0.006 0.000 2.073 94 R HA -0.131 4.209 4.340 0.000 0.000 0.234 94 R C 2.422 178.724 176.300 0.002 0.000 1.134 94 R CA 1.389 57.490 56.100 0.002 0.000 0.952 94 R CB -0.487 29.811 30.300 -0.005 0.000 0.850 94 R HN 0.347 nan 8.270 nan 0.000 0.433 95 A N 1.155 123.977 122.820 0.004 0.000 2.019 95 A HA -0.139 4.181 4.320 0.000 0.000 0.219 95 A C 1.618 179.206 177.584 0.006 0.000 1.164 95 A CA 1.256 53.296 52.037 0.005 0.000 0.644 95 A CB -0.104 18.901 19.000 0.008 0.000 0.805 95 A HN 0.165 nan 8.150 nan 0.000 0.449 96 E N -1.298 118.905 120.200 0.006 0.000 2.489 96 E HA 0.168 4.518 4.350 0.000 0.000 0.193 96 E C 1.223 177.824 176.600 0.002 0.000 1.057 96 E CA 0.654 57.056 56.400 0.004 0.000 0.866 96 E CB -0.149 29.552 29.700 0.002 0.000 0.916 96 E HN 0.782 nan 8.360 nan 0.000 0.500 97 G N 1.099 109.903 108.800 0.006 0.000 2.136 97 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 97 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 97 G C 0.430 175.342 174.900 0.020 0.000 0.989 97 G CA 0.353 45.459 45.100 0.010 0.000 0.682 97 G HN 0.180 nan 8.290 nan 0.000 0.522 98 V N 0.312 120.238 119.914 0.021 0.000 2.637 98 V HA 0.244 4.365 4.120 0.000 0.000 0.296 98 V C 1.396 177.530 176.094 0.066 0.000 1.046 98 V CA 0.962 63.285 62.300 0.037 0.000 1.066 98 V CB 1.437 33.277 31.823 0.029 0.000 0.968 98 V HN 0.507 nan 8.190 nan 0.000 0.483 99 E N 3.769 124.039 120.200 0.117 0.000 2.415 99 E HA 0.308 4.658 4.350 0.000 0.000 0.197 99 E C -0.219 176.539 176.600 0.263 0.000 1.007 99 E CA 0.366 56.879 56.400 0.188 0.000 0.890 99 E CB 0.576 30.470 29.700 0.323 0.000 0.891 99 E HN 0.591 nan 8.360 nan 0.000 0.496 100 I N 0.749 121.452 120.570 0.221 0.000 2.534 100 I HA 0.413 4.583 4.170 0.000 0.000 0.288 100 I C -1.117 175.115 176.117 0.191 0.000 1.077 100 I CA -0.917 60.538 61.300 0.259 0.000 1.051 100 I CB 2.124 40.303 38.000 0.299 0.000 1.234 100 I HN -0.145 nan 8.210 nan 0.000 0.425 101 A N 5.907 128.836 122.820 0.181 0.000 2.318 101 A HA 0.731 5.051 4.320 0.000 0.000 0.317 101 A C -1.376 176.377 177.584 0.281 0.000 1.159 101 A CA -0.352 51.786 52.037 0.168 0.000 0.799 101 A CB 1.062 20.114 19.000 0.087 0.000 1.194 101 A HN 0.521 nan 8.150 nan 0.000 0.479 102 F N 3.665 123.675 119.950 0.100 0.000 2.361 102 F HA 0.558 5.085 4.527 0.000 0.000 0.364 102 F C 0.424 176.270 175.800 0.076 0.000 1.117 102 F CA -0.837 57.225 58.000 0.102 0.000 1.071 102 F CB 1.638 40.680 39.000 0.070 0.000 1.188 102 F HN 0.460 nan 8.300 nan 0.000 0.464 103 T N 5.624 120.097 114.554 -0.135 0.000 3.401 103 T HA 0.443 4.793 4.350 0.000 0.000 0.341 103 T C -2.944 171.596 174.700 -0.267 0.000 1.674 103 T CA -1.723 60.263 62.100 -0.190 0.000 1.600 103 T CB 0.474 69.326 68.868 -0.027 0.000 0.974 103 T HN 0.368 nan 8.240 nan 0.000 0.672 104 P HA 0.314 nan 4.420 nan 0.000 0.278 104 P C 0.287 177.498 177.300 -0.147 0.000 1.258 104 P CA -0.141 62.704 63.100 -0.426 0.000 0.811 104 P CB 1.103 32.326 31.700 -0.794 0.000 1.063 105 T N -2.727 111.795 114.554 -0.053 0.000 2.874 105 T HA 0.187 4.537 4.350 0.000 0.000 0.281 105 T C 1.383 176.185 174.700 0.169 0.000 0.994 105 T CA -0.208 61.945 62.100 0.089 0.000 1.015 105 T CB -0.309 68.596 68.868 0.062 0.000 1.028 105 T HN 0.297 nan 8.240 nan 0.000 0.523 106 T N 1.320 116.075 114.554 0.334 0.000 2.720 106 T HA -0.059 4.291 4.350 0.000 0.000 0.268 106 T C 2.356 177.218 174.700 0.269 0.000 1.037 106 T CA 1.496 63.864 62.100 0.447 0.000 1.144 106 T CB -0.842 68.209 68.868 0.305 0.000 0.864 106 T HN 0.809 nan 8.240 nan 0.000 0.444 107 A N 1.180 124.093 122.820 0.154 0.000 1.972 107 A HA 0.175 4.495 4.320 0.000 0.000 0.219 107 A C 2.560 180.179 177.584 0.058 0.000 1.169 107 A CA 1.729 53.830 52.037 0.107 0.000 0.635 107 A CB -0.854 18.189 19.000 0.072 0.000 0.810 107 A HN 0.514 nan 8.150 nan 0.000 0.446 108 A N -1.318 121.508 122.820 0.010 0.000 1.970 108 A HA 0.045 4.365 4.320 0.000 0.000 0.216 108 A C 2.095 179.606 177.584 -0.121 0.000 1.170 108 A CA 1.557 53.571 52.037 -0.039 0.000 0.645 108 A CB -0.324 18.652 19.000 -0.039 0.000 0.816 108 A HN 0.411 nan 8.150 nan 0.000 0.447 109 M N -1.904 117.554 119.600 -0.238 0.000 2.334 109 M HA 0.098 4.578 4.480 0.000 0.000 0.266 109 M C -0.067 175.894 176.300 -0.565 0.000 1.082 109 M CA 1.085 56.080 55.300 -0.508 0.000 1.141 109 M CB -0.704 31.351 32.600 -0.908 0.000 1.380 109 M HN 0.473 nan 8.290 nan 0.000 0.440 110 Y N 0.299 120.609 120.300 0.017 0.000 2.495 110 Y HA 0.258 4.808 4.550 0.000 0.000 0.362 110 Y C -1.464 174.454 175.900 0.031 0.000 0.956 110 Y CA -1.698 56.427 58.100 0.041 0.000 1.127 110 Y CB -0.043 38.464 38.460 0.078 0.000 1.173 110 Y HN 0.123 nan 8.280 nan 0.000 0.639 111 P HA -0.140 nan 4.420 nan 0.000 0.222 111 P C 0.170 177.516 177.300 0.077 0.000 1.147 111 P CA 1.537 64.680 63.100 0.072 0.000 0.790 111 P CB 0.564 32.282 31.700 0.031 0.000 0.780 112 D N -0.586 119.870 120.400 0.093 0.000 2.501 112 D HA 0.241 4.881 4.640 0.000 0.000 0.226 112 D C 1.263 177.619 176.300 0.093 0.000 1.198 112 D CA 0.346 54.392 54.000 0.077 0.000 0.830 112 D CB 0.817 41.653 40.800 0.060 0.000 1.014 112 D HN 0.116 nan 8.370 nan 0.000 0.496 113 G N 1.412 110.288 108.800 0.127 0.000 2.601 113 G HA2 -0.290 3.671 3.960 0.000 0.000 0.252 113 G HA3 -0.290 3.671 3.960 0.000 0.000 0.252 113 G C -0.226 174.735 174.900 0.103 0.000 1.294 113 G CA -0.660 44.496 45.100 0.093 0.000 0.912 113 G HN 0.276 nan 8.290 nan 0.000 0.574 114 L N 1.266 122.504 121.223 0.025 0.000 2.283 114 L HA 0.556 4.896 4.340 0.000 0.000 0.287 114 L C 1.323 178.223 176.870 0.051 0.000 1.073 114 L CA -0.169 54.688 54.840 0.028 0.000 0.822 114 L CB 1.210 43.248 42.059 -0.034 0.000 1.186 114 L HN 0.804 nan 8.230 nan 0.000 0.436 115 R N 1.273 121.820 120.500 0.078 0.000 2.420 115 R HA 0.285 4.625 4.340 0.000 0.000 0.126 115 R C -0.073 176.261 176.300 0.057 0.000 1.871 115 R CA -0.253 55.881 56.100 0.057 0.000 1.558 115 R CB 0.506 30.839 30.300 0.055 0.000 1.338 115 R HN 0.480 nan 8.270 nan 0.000 0.471 116 T N 1.908 116.497 114.554 0.059 0.000 2.851 116 T HA 0.276 4.626 4.350 0.000 0.000 0.298 116 T C -0.131 174.615 174.700 0.078 0.000 0.977 116 T CA 0.001 62.131 62.100 0.050 0.000 1.126 116 T CB 1.173 70.058 68.868 0.029 0.000 0.916 116 T HN 0.575 nan 8.240 nan 0.000 0.529 117 T N -0.925 113.676 114.554 0.078 0.000 2.838 117 T HA 0.666 5.016 4.350 0.000 0.000 0.292 117 T C -0.556 174.214 174.700 0.116 0.000 1.113 117 T CA -0.865 61.298 62.100 0.105 0.000 1.008 117 T CB 0.977 69.903 68.868 0.096 0.000 1.259 117 T HN 0.267 nan 8.240 nan 0.000 0.520 118 V N 1.841 121.841 119.914 0.144 0.000 2.481 118 V HA 0.571 4.691 4.120 0.000 0.000 0.286 118 V C -0.197 175.974 176.094 0.129 0.000 1.042 118 V CA -0.511 61.901 62.300 0.188 0.000 0.928 118 V CB 1.260 33.215 31.823 0.220 0.000 0.986 118 V HN 0.974 nan 8.190 nan 0.000 0.462 119 Q N 6.522 126.399 119.800 0.128 0.000 2.400 119 Q HA 0.494 4.834 4.340 0.000 0.000 0.255 119 Q C -2.557 173.465 176.000 0.038 0.000 1.008 119 Q CA -1.483 54.367 55.803 0.078 0.000 0.841 119 Q CB 1.383 30.166 28.738 0.074 0.000 1.220 119 Q HN 0.539 nan 8.270 nan 0.000 0.474 120 P HA 0.295 nan 4.420 nan 0.000 0.273 120 P C -0.046 177.230 177.300 -0.041 0.000 1.250 120 P CA -0.384 62.694 63.100 -0.038 0.000 0.793 120 P CB 0.596 32.289 31.700 -0.013 0.000 1.011 121 G N 0.906 109.658 108.800 -0.081 0.000 2.653 121 G HA2 0.172 4.132 3.960 0.000 0.000 0.265 121 G HA3 0.172 4.132 3.960 0.000 0.000 0.265 121 G C -1.441 173.429 174.900 -0.050 0.000 1.237 121 G CA -0.784 44.275 45.100 -0.068 0.000 0.946 121 G HN 0.366 nan 8.290 nan 0.000 0.522 122 P HA -0.115 nan 4.420 nan 0.000 0.221 122 P C 1.927 179.204 177.300 -0.039 0.000 1.145 122 P CA 0.354 63.436 63.100 -0.029 0.000 0.795 122 P CB 0.138 31.823 31.700 -0.026 0.000 0.775 123 L N 0.398 121.578 121.223 -0.073 0.000 2.187 123 L HA -0.052 4.288 4.340 0.000 0.000 0.213 123 L C 2.288 179.104 176.870 -0.091 0.000 1.100 123 L CA 1.764 56.543 54.840 -0.101 0.000 0.765 123 L CB -1.421 40.544 42.059 -0.157 0.000 0.904 123 L HN -0.077 nan 8.230 nan 0.000 0.437 124 A N -0.906 121.882 122.820 -0.055 0.000 2.172 124 A HA 0.135 4.455 4.320 0.000 0.000 0.216 124 A C 2.223 179.919 177.584 0.187 0.000 1.154 124 A CA 1.188 53.278 52.037 0.088 0.000 0.701 124 A CB -0.776 18.304 19.000 0.133 0.000 0.789 124 A HN 0.543 nan 8.150 nan 0.000 0.465 125 A N -0.614 122.256 122.820 0.083 0.000 2.267 125 A HA 0.275 4.595 4.320 0.000 0.000 0.213 125 A C 0.713 178.329 177.584 0.053 0.000 1.192 125 A CA -0.095 51.987 52.037 0.075 0.000 0.851 125 A CB 0.075 19.098 19.000 0.040 0.000 0.881 125 A HN 0.583 nan 8.150 nan 0.000 0.494 126 E N -0.793 119.424 120.200 0.028 0.000 2.254 126 E HA 0.575 4.925 4.350 0.000 0.000 0.261 126 E C 0.299 176.878 176.600 -0.036 0.000 1.051 126 E CA -0.643 55.742 56.400 -0.026 0.000 0.902 126 E CB 0.896 30.553 29.700 -0.072 0.000 1.168 126 E HN 0.192 nan 8.360 nan 0.000 0.423 127 L N -0.312 120.800 121.223 -0.185 0.000 4.990 127 L HA -0.424 3.916 4.340 0.000 0.000 0.053 127 L C 1.738 178.614 176.870 0.010 0.000 3.174 127 L CA 1.469 56.053 54.840 -0.426 0.000 1.483 127 L CB -1.132 40.641 42.059 -0.477 0.000 2.968 127 L HN 0.617 nan 8.230 nan 0.000 0.908 128 E N 0.596 120.922 120.200 0.209 0.000 2.268 128 E HA -0.089 4.262 4.350 0.000 0.000 0.195 128 E C 1.878 178.579 176.600 0.168 0.000 0.995 128 E CA 1.292 57.853 56.400 0.269 0.000 0.836 128 E CB -0.335 29.550 29.700 0.309 0.000 0.763 128 E HN 0.733 nan 8.360 nan 0.000 0.491 129 G N 0.480 109.428 108.800 0.246 0.000 2.650 129 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 129 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 129 G C 1.503 176.460 174.900 0.096 0.000 1.136 129 G CA 0.606 45.817 45.100 0.185 0.000 0.789 129 G HN 0.359 nan 8.290 nan 0.000 0.536 130 G N 1.790 110.640 108.800 0.084 0.000 2.484 130 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 130 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 130 G C 0.102 175.032 174.900 0.051 0.000 1.219 130 G CA 1.113 46.251 45.100 0.063 0.000 0.791 130 G HN 0.413 nan 8.290 nan 0.000 0.550 131 P HA 0.109 nan 4.420 nan 0.000 0.222 131 P C 0.708 178.006 177.300 -0.003 0.000 1.153 131 P CA 0.605 63.718 63.100 0.022 0.000 0.798 131 P CB 0.436 32.148 31.700 0.019 0.000 0.796 132 R N 0.010 120.499 120.500 -0.018 0.000 2.651 132 R HA 0.214 4.554 4.340 0.000 0.000 0.282 132 R C -1.944 174.357 176.300 0.001 0.000 1.565 132 R CA -1.689 54.386 56.100 -0.041 0.000 1.661 132 R CB 0.375 30.585 30.300 -0.149 0.000 1.189 132 R HN 0.180 nan 8.270 nan 0.000 0.621 133 P HA -0.126 nan 4.420 nan 0.000 0.223 133 P C 0.857 178.190 177.300 0.055 0.000 1.144 133 P CA 1.358 64.488 63.100 0.050 0.000 0.783 133 P CB 0.322 32.046 31.700 0.040 0.000 0.771 134 T N -6.207 108.369 114.554 0.037 0.000 3.044 134 T HA 0.069 4.419 4.350 0.000 0.000 0.260 134 T C 1.628 176.332 174.700 0.006 0.000 1.019 134 T CA -0.030 62.089 62.100 0.031 0.000 0.921 134 T CB -0.920 67.961 68.868 0.022 0.000 1.053 134 T HN 0.032 nan 8.240 nan 0.000 0.533 135 H N 1.324 120.306 119.070 -0.147 0.000 2.290 135 H HA -0.012 4.545 4.556 0.000 0.000 0.298 135 H C 1.348 176.510 175.328 -0.275 0.000 1.087 135 H CA 1.930 57.801 56.048 -0.295 0.000 1.291 135 H CB -0.713 28.726 29.762 -0.539 0.000 1.369 135 H HN 0.475 nan 8.280 nan 0.000 0.492 136 F N -0.061 119.811 119.950 -0.130 0.000 2.293 136 F HA -0.028 4.499 4.527 0.000 0.000 0.300 136 F C 2.746 178.469 175.800 -0.129 0.000 1.086 136 F CA 0.463 58.349 58.000 -0.190 0.000 1.375 136 F CB -0.307 38.654 39.000 -0.066 0.000 1.045 136 F HN 0.353 nan 8.300 nan 0.000 0.516 137 A N 0.517 123.382 122.820 0.076 0.000 1.902 137 A HA -0.098 4.222 4.320 0.000 0.000 0.217 137 A C 2.528 180.136 177.584 0.039 0.000 1.181 137 A CA 1.804 53.878 52.037 0.062 0.000 0.623 137 A CB -1.540 17.493 19.000 0.055 0.000 0.818 137 A HN 0.392 nan 8.150 nan 0.000 0.443 138 G N -0.565 108.221 108.800 -0.023 0.000 2.418 138 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 138 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 138 G C 1.519 176.425 174.900 0.010 0.000 1.158 138 G CA 1.269 46.364 45.100 -0.008 0.000 0.771 138 G HN 0.316 nan 8.290 nan 0.000 0.545 139 V N 0.660 120.515 119.914 -0.098 0.000 2.261 139 V HA -0.127 3.993 4.120 0.000 0.000 0.246 139 V C 2.858 178.996 176.094 0.074 0.000 1.047 139 V CA 1.449 63.737 62.300 -0.019 0.000 1.015 139 V CB -0.514 31.284 31.823 -0.041 0.000 0.642 139 V HN 0.242 nan 8.190 nan 0.000 0.446 140 L N -0.097 121.164 121.223 0.064 0.000 2.083 140 L HA -0.152 4.188 4.340 0.000 0.000 0.209 140 L C 2.582 179.522 176.870 0.117 0.000 1.083 140 L CA 2.228 57.105 54.840 0.062 0.000 0.752 140 L CB -1.223 40.850 42.059 0.023 0.000 0.899 140 L HN 0.351 nan 8.230 nan 0.000 0.433 141 T N -1.699 112.937 114.554 0.137 0.000 2.708 141 T HA -0.182 4.168 4.350 0.000 0.000 0.266 141 T C 1.964 176.776 174.700 0.186 0.000 1.037 141 T CA 1.569 63.774 62.100 0.174 0.000 1.146 141 T CB -0.368 68.621 68.868 0.201 0.000 0.865 141 T HN 0.152 nan 8.240 nan 0.000 0.435 142 V N 1.123 121.169 119.914 0.220 0.000 2.548 142 V HA -0.086 4.034 4.120 0.000 0.000 0.249 142 V C 2.421 178.624 176.094 0.182 0.000 1.055 142 V CA 1.201 63.634 62.300 0.223 0.000 1.065 142 V CB -0.309 31.718 31.823 0.340 0.000 0.681 142 V HN 0.317 nan 8.190 nan 0.000 0.462 143 V N -0.154 119.873 119.914 0.190 0.000 2.358 143 V HA -0.186 3.935 4.120 0.000 0.000 0.246 143 V C 2.391 178.585 176.094 0.166 0.000 1.047 143 V CA 2.022 64.449 62.300 0.212 0.000 1.035 143 V CB -0.496 31.472 31.823 0.241 0.000 0.658 143 V HN 0.583 nan 8.190 nan 0.000 0.452 144 L N 0.363 121.672 121.223 0.145 0.000 2.012 144 L HA -0.193 4.147 4.340 0.000 0.000 0.210 144 L C 2.371 179.295 176.870 0.089 0.000 1.073 144 L CA 2.047 56.967 54.840 0.134 0.000 0.748 144 L CB -0.725 41.434 42.059 0.168 0.000 0.891 144 L HN 0.214 nan 8.230 nan 0.000 0.431 145 K N -0.728 119.714 120.400 0.071 0.000 2.026 145 K HA -0.146 4.174 4.320 0.000 0.000 0.208 145 K C 2.086 178.702 176.600 0.027 0.000 1.048 145 K CA 1.801 58.099 56.287 0.018 0.000 0.929 145 K CB -0.373 32.102 32.500 -0.041 0.000 0.713 145 K HN 0.329 nan 8.250 nan 0.000 0.439 146 L N 0.847 122.114 121.223 0.073 0.000 2.083 146 L HA -0.197 4.143 4.340 0.000 0.000 0.209 146 L C 2.287 179.192 176.870 0.059 0.000 1.083 146 L CA 1.031 55.930 54.840 0.099 0.000 0.752 146 L CB -0.410 41.743 42.059 0.157 0.000 0.899 146 L HN 0.191 nan 8.230 nan 0.000 0.433 147 L N -0.857 120.411 121.223 0.074 0.000 2.083 147 L HA -0.204 4.136 4.340 0.000 0.000 0.209 147 L C 2.787 179.665 176.870 0.012 0.000 1.083 147 L CA 0.981 55.854 54.840 0.055 0.000 0.752 147 L CB -0.429 41.680 42.059 0.083 0.000 0.899 147 L HN 0.360 nan 8.230 nan 0.000 0.433 148 Q N -0.345 119.458 119.800 0.004 0.000 2.187 148 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 148 Q C 2.273 178.237 176.000 -0.061 0.000 0.957 148 Q CA 1.249 57.037 55.803 -0.025 0.000 0.857 148 Q CB 0.020 28.744 28.738 -0.023 0.000 0.929 148 Q HN 0.561 nan 8.270 nan 0.000 0.453 149 I N -0.206 120.318 120.570 -0.076 0.000 2.193 149 I HA -0.199 3.972 4.170 0.000 0.000 0.240 149 I C 2.130 178.132 176.117 -0.192 0.000 1.084 149 I CA 0.852 62.063 61.300 -0.148 0.000 1.365 149 I CB -0.085 37.806 38.000 -0.183 0.000 1.064 149 I HN -0.067 nan 8.210 nan 0.000 0.410 150 V N -0.522 119.295 119.914 -0.161 0.000 2.788 150 V HA -0.019 4.101 4.120 0.000 0.000 0.251 150 V C 1.347 177.378 176.094 -0.105 0.000 1.068 150 V CA 0.256 62.461 62.300 -0.160 0.000 1.090 150 V CB -0.571 31.184 31.823 -0.113 0.000 0.710 150 V HN 0.479 nan 8.190 nan 0.000 0.467 151 R N 0.752 121.212 120.500 -0.067 0.000 3.188 151 R HA -0.157 4.184 4.340 0.000 0.000 0.247 151 R C -2.356 173.923 176.300 -0.035 0.000 0.918 151 R CA 0.360 56.433 56.100 -0.046 0.000 0.629 151 R CB -1.283 28.980 30.300 -0.061 0.000 1.087 151 R HN 0.423 nan 8.270 nan 0.000 0.462 152 P HA 0.108 nan 4.420 nan 0.000 0.276 152 P C -0.019 177.287 177.300 0.011 0.000 1.252 152 P CA -0.285 62.818 63.100 0.005 0.000 0.802 152 P CB 0.568 32.289 31.700 0.036 0.000 1.035 153 D N 0.327 120.740 120.400 0.021 0.000 2.213 153 D HA 0.020 4.660 4.640 0.000 0.000 0.205 153 D C 0.599 176.907 176.300 0.013 0.000 0.961 153 D CA 1.208 55.218 54.000 0.017 0.000 0.853 153 D CB 0.491 41.305 40.800 0.023 0.000 0.967 153 D HN 0.390 nan 8.370 nan 0.000 0.496 154 R N -0.127 120.395 120.500 0.037 0.000 2.698 154 R HA 0.570 4.910 4.340 0.000 0.000 0.275 154 R C -1.309 174.975 176.300 -0.026 0.000 1.001 154 R CA -0.627 55.444 56.100 -0.050 0.000 0.896 154 R CB 3.247 33.495 30.300 -0.087 0.000 1.218 154 R HN -0.178 nan 8.270 nan 0.000 0.462 155 V N 3.305 123.115 119.914 -0.174 0.000 2.656 155 V HA 0.625 4.745 4.120 0.000 0.000 0.307 155 V C -1.595 174.303 176.094 -0.327 0.000 1.051 155 V CA -0.658 61.596 62.300 -0.076 0.000 0.893 155 V CB 1.607 33.464 31.823 0.056 0.000 0.999 155 V HN 0.569 nan 8.190 nan 0.000 0.426 156 F N 6.396 126.209 119.950 -0.229 0.000 2.458 156 F HA 0.726 5.253 4.527 0.000 0.000 0.336 156 F C -0.381 175.138 175.800 -0.468 0.000 1.114 156 F CA -0.638 57.248 58.000 -0.189 0.000 0.987 156 F CB 1.668 40.606 39.000 -0.104 0.000 1.130 156 F HN 0.330 nan 8.300 nan 0.000 0.458 157 F N 0.509 120.546 119.950 0.145 0.000 2.565 157 F HA 0.657 5.184 4.527 0.000 0.000 0.313 157 F C 0.528 176.402 175.800 0.124 0.000 1.091 157 F CA -1.190 56.882 58.000 0.120 0.000 0.915 157 F CB 2.045 41.074 39.000 0.049 0.000 1.208 157 F HN 0.548 nan 8.300 nan 0.000 0.453 158 G N 0.945 109.932 108.800 0.312 0.000 2.395 158 G HA2 0.263 4.223 3.960 0.000 0.000 0.283 158 G HA3 0.263 4.223 3.960 0.000 0.000 0.283 158 G C 0.279 175.314 174.900 0.224 0.000 1.178 158 G CA -0.379 44.860 45.100 0.230 0.000 0.837 158 G HN 0.840 nan 8.290 nan 0.000 0.518 159 E N 0.714 121.038 120.200 0.207 0.000 2.472 159 E HA -0.121 4.230 4.350 0.000 0.000 0.200 159 E C 2.015 178.766 176.600 0.252 0.000 1.046 159 E CA 0.463 57.021 56.400 0.262 0.000 0.871 159 E CB 0.230 30.084 29.700 0.256 0.000 0.806 159 E HN 0.565 nan 8.360 nan 0.000 0.533 160 K N 1.556 122.071 120.400 0.191 0.000 2.044 160 K HA -0.141 4.179 4.320 0.000 0.000 0.210 160 K C 0.369 177.087 176.600 0.197 0.000 1.049 160 K CA 1.312 57.697 56.287 0.163 0.000 0.927 160 K CB 0.200 32.783 32.500 0.139 0.000 0.713 160 K HN -0.073 nan 8.250 nan 0.000 0.443 161 D N 0.392 120.923 120.400 0.218 0.000 2.638 161 D HA 0.000 4.640 4.640 0.000 0.000 0.245 161 D C -0.019 176.397 176.300 0.194 0.000 1.176 161 D CA -0.178 53.960 54.000 0.231 0.000 0.996 161 D CB 0.246 41.198 40.800 0.253 0.000 1.012 161 D HN 0.205 nan 8.370 nan 0.000 0.515 162 Y N 1.863 122.219 120.300 0.092 0.000 2.181 162 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 162 Y C 2.500 178.386 175.900 -0.023 0.000 1.146 162 Y CA 1.887 60.010 58.100 0.038 0.000 1.164 162 Y CB 0.263 38.746 38.460 0.038 0.000 0.982 162 Y HN 0.224 nan 8.280 nan 0.000 0.515 163 Q N -0.093 119.744 119.800 0.061 0.000 2.124 163 Q HA -0.304 4.036 4.340 0.000 0.000 0.202 163 Q C 2.385 178.147 176.000 -0.397 0.000 0.977 163 Q CA 1.902 57.606 55.803 -0.166 0.000 0.850 163 Q CB -0.238 28.446 28.738 -0.090 0.000 0.901 163 Q HN 0.700 nan 8.270 nan 0.000 0.429 164 Q N 0.007 119.699 119.800 -0.180 0.000 2.084 164 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 164 Q C 2.131 177.921 176.000 -0.349 0.000 0.978 164 Q CA 1.517 57.224 55.803 -0.159 0.000 0.844 164 Q CB -0.206 28.640 28.738 0.180 0.000 0.898 164 Q HN 0.456 nan 8.270 nan 0.000 0.426 165 L N 0.229 121.256 121.223 -0.326 0.000 2.017 165 L HA -0.138 4.202 4.340 0.000 0.000 0.208 165 L C 2.175 178.768 176.870 -0.462 0.000 1.073 165 L CA 1.555 56.146 54.840 -0.416 0.000 0.745 165 L CB -0.693 41.176 42.059 -0.316 0.000 0.894 165 L HN 0.148 nan 8.230 nan 0.000 0.432 166 V N -0.293 119.313 119.914 -0.514 0.000 2.343 166 V HA -0.299 3.821 4.120 0.000 0.000 0.247 166 V C 2.615 178.491 176.094 -0.363 0.000 1.051 166 V CA 2.035 64.078 62.300 -0.428 0.000 1.036 166 V CB -0.557 31.023 31.823 -0.403 0.000 0.654 166 V HN 0.460 nan 8.190 nan 0.000 0.451 167 L N -0.759 120.215 121.223 -0.414 0.000 2.141 167 L HA -0.150 4.190 4.340 0.000 0.000 0.209 167 L C 2.385 179.051 176.870 -0.340 0.000 1.094 167 L CA 1.034 55.644 54.840 -0.384 0.000 0.763 167 L CB -0.416 41.350 42.059 -0.489 0.000 0.908 167 L HN 0.265 nan 8.230 nan 0.000 0.437 168 I N -0.186 120.144 120.570 -0.400 0.000 2.315 168 I HA -0.222 3.948 4.170 0.000 0.000 0.248 168 I C 2.618 178.563 176.117 -0.286 0.000 1.117 168 I CA 1.386 62.449 61.300 -0.395 0.000 1.404 168 I CB -1.047 36.524 38.000 -0.714 0.000 1.071 168 I HN 0.274 nan 8.210 nan 0.000 0.419 169 R N 0.383 120.716 120.500 -0.279 0.000 2.096 169 R HA -0.178 4.162 4.340 0.000 0.000 0.235 169 R C 2.209 178.397 176.300 -0.187 0.000 1.127 169 R CA 1.169 57.149 56.100 -0.200 0.000 0.968 169 R CB -0.259 29.927 30.300 -0.191 0.000 0.861 169 R HN 0.537 nan 8.270 nan 0.000 0.440 170 Q N 0.407 120.075 119.800 -0.220 0.000 2.079 170 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 170 Q C 2.228 178.067 176.000 -0.269 0.000 0.974 170 Q CA 1.094 56.766 55.803 -0.218 0.000 0.840 170 Q CB -0.168 28.435 28.738 -0.225 0.000 0.898 170 Q HN 0.214 nan 8.270 nan 0.000 0.430 171 L N 0.280 121.324 121.223 -0.299 0.000 2.012 171 L HA -0.170 4.170 4.340 0.000 0.000 0.210 171 L C 2.141 178.854 176.870 -0.263 0.000 1.073 171 L CA 1.472 56.082 54.840 -0.384 0.000 0.748 171 L CB -0.453 41.457 42.059 -0.248 0.000 0.891 171 L HN -0.037 nan 8.230 nan 0.000 0.431 172 V N 0.090 119.917 119.914 -0.145 0.000 2.343 172 V HA -0.270 3.850 4.120 0.000 0.000 0.247 172 V C 2.779 178.843 176.094 -0.051 0.000 1.051 172 V CA 1.659 63.925 62.300 -0.058 0.000 1.036 172 V CB -1.209 30.585 31.823 -0.047 0.000 0.654 172 V HN 0.641 nan 8.190 nan 0.000 0.451 173 A N -0.031 122.736 122.820 -0.089 0.000 1.855 173 A HA -0.221 4.099 4.320 0.000 0.000 0.215 173 A C 1.973 179.525 177.584 -0.053 0.000 1.191 173 A CA 1.922 53.919 52.037 -0.065 0.000 0.613 173 A CB -0.679 18.273 19.000 -0.081 0.000 0.829 173 A HN 0.524 nan 8.150 nan 0.000 0.442 174 D N -0.770 119.555 120.400 -0.125 0.000 2.178 174 D HA -0.091 4.549 4.640 0.000 0.000 0.201 174 D C 1.168 177.523 176.300 0.092 0.000 0.980 174 D CA 1.053 54.983 54.000 -0.117 0.000 0.842 174 D CB -0.326 40.282 40.800 -0.321 0.000 0.948 174 D HN 0.636 nan 8.370 nan 0.000 0.472 175 F N -0.432 119.504 119.950 -0.023 0.000 2.664 175 F HA 0.120 4.648 4.527 0.000 0.000 0.303 175 F C 0.025 175.815 175.800 -0.017 0.000 1.092 175 F CA -0.662 57.328 58.000 -0.017 0.000 1.305 175 F CB -0.145 38.847 39.000 -0.014 0.000 1.054 175 F HN -0.191 nan 8.300 nan 0.000 0.565 176 N N 1.190 119.977 118.700 0.145 0.000 2.735 176 N HA -0.203 4.537 4.740 0.000 0.000 0.248 176 N C -0.712 174.837 175.510 0.064 0.000 1.083 176 N CA 0.177 53.271 53.050 0.074 0.000 0.703 176 N CB -1.686 36.836 38.487 0.058 0.000 1.005 176 N HN 0.253 nan 8.380 nan 0.000 0.550 177 L N -0.049 121.219 121.223 0.076 0.000 2.416 177 L HA 0.162 4.502 4.340 0.000 0.000 0.272 177 L C 0.837 177.723 176.870 0.028 0.000 1.161 177 L CA -0.021 54.854 54.840 0.058 0.000 0.845 177 L CB 0.423 42.527 42.059 0.075 0.000 1.119 177 L HN 0.113 nan 8.230 nan 0.000 0.464 178 D N 3.459 123.870 120.400 0.018 0.000 2.639 178 D HA 0.327 4.967 4.640 0.000 0.000 0.233 178 D C -0.991 175.312 176.300 0.004 0.000 1.161 178 D CA 0.061 54.065 54.000 0.007 0.000 1.003 178 D CB 0.549 41.350 40.800 0.001 0.000 1.034 178 D HN 0.164 nan 8.370 nan 0.000 0.514 179 V N 1.204 121.120 119.914 0.004 0.000 3.012 179 V HA 0.772 4.892 4.120 0.000 0.000 0.307 179 V C -1.231 174.853 176.094 -0.016 0.000 1.166 179 V CA -0.777 61.523 62.300 -0.000 0.000 0.974 179 V CB 1.977 33.810 31.823 0.018 0.000 1.040 179 V HN 0.398 nan 8.190 nan 0.000 0.428 180 A N 5.338 128.136 122.820 -0.037 0.000 2.289 180 A HA 0.743 5.063 4.320 0.000 0.000 0.298 180 A C -0.560 176.962 177.584 -0.103 0.000 1.208 180 A CA -0.385 51.613 52.037 -0.064 0.000 0.845 180 A CB 1.003 19.960 19.000 -0.072 0.000 1.125 180 A HN 1.081 nan 8.150 nan 0.000 0.517 181 V N 3.709 123.574 119.914 -0.082 0.000 2.432 181 V HA 0.326 4.446 4.120 0.000 0.000 0.275 181 V C -0.080 175.934 176.094 -0.133 0.000 1.043 181 V CA -0.284 61.977 62.300 -0.065 0.000 0.925 181 V CB 1.188 32.999 31.823 -0.021 0.000 0.985 181 V HN 0.587 nan 8.190 nan 0.000 0.466 182 V N 4.234 123.998 119.914 -0.251 0.000 2.409 182 V HA 0.652 4.772 4.120 0.000 0.000 0.291 182 V C 0.695 176.749 176.094 -0.066 0.000 1.020 182 V CA -0.421 61.717 62.300 -0.270 0.000 0.848 182 V CB 1.695 33.110 31.823 -0.680 0.000 0.990 182 V HN 0.946 nan 8.190 nan 0.000 0.430 183 G N 3.535 112.350 108.800 0.025 0.000 2.356 183 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 183 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 183 G C -0.820 174.163 174.900 0.139 0.000 1.145 183 G CA -0.316 44.847 45.100 0.105 0.000 0.850 183 G HN 0.540 nan 8.290 nan 0.000 0.487 184 V N 4.426 124.447 119.914 0.179 0.000 2.459 184 V HA 0.323 4.443 4.120 0.000 0.000 0.295 184 V C -1.988 174.193 176.094 0.145 0.000 1.029 184 V CA -1.635 60.768 62.300 0.173 0.000 0.874 184 V CB 2.167 34.112 31.823 0.204 0.000 0.985 184 V HN 0.591 nan 8.190 nan 0.000 0.438 185 P HA 0.069 nan 4.420 nan 0.000 0.267 185 P C 0.013 177.369 177.300 0.093 0.000 1.200 185 P CA 0.135 63.295 63.100 0.100 0.000 0.772 185 P CB 0.188 31.934 31.700 0.077 0.000 0.855 186 T N 2.227 116.833 114.554 0.086 0.000 2.867 186 T HA 0.118 4.468 4.350 0.000 0.000 0.297 186 T C 0.324 175.053 174.700 0.048 0.000 0.989 186 T CA -0.064 62.079 62.100 0.072 0.000 1.159 186 T CB -0.071 68.836 68.868 0.065 0.000 0.928 186 T HN 0.040 nan 8.240 nan 0.000 0.538 187 V N 5.966 125.904 119.914 0.040 0.000 2.498 187 V HA 0.407 4.527 4.120 0.000 0.000 0.279 187 V C 0.569 176.661 176.094 -0.005 0.000 1.048 187 V CA -0.358 61.956 62.300 0.022 0.000 0.967 187 V CB 0.980 32.820 31.823 0.028 0.000 0.988 187 V HN 0.745 nan 8.190 nan 0.000 0.473 188 R N 2.669 123.163 120.500 -0.010 0.000 2.854 188 R HA 0.528 4.868 4.340 0.000 0.000 0.271 188 R C -0.551 175.729 176.300 -0.033 0.000 0.994 188 R CA -0.900 55.185 56.100 -0.025 0.000 0.945 188 R CB 2.188 32.481 30.300 -0.012 0.000 1.194 188 R HN 0.698 nan 8.270 nan 0.000 0.476 189 E N 0.429 120.602 120.200 -0.045 0.000 2.391 189 E HA 0.082 4.432 4.350 0.000 0.000 0.255 189 E C 0.800 177.384 176.600 -0.027 0.000 1.187 189 E CA 0.047 56.421 56.400 -0.043 0.000 0.941 189 E CB 0.650 30.317 29.700 -0.055 0.000 1.010 189 E HN 0.699 nan 8.360 nan 0.000 0.458 190 A N 1.911 124.718 122.820 -0.023 0.000 1.948 190 A HA -0.235 4.085 4.320 0.000 0.000 0.220 190 A C 1.459 179.034 177.584 -0.016 0.000 1.177 190 A CA 2.282 54.309 52.037 -0.016 0.000 0.636 190 A CB -0.611 18.381 19.000 -0.015 0.000 0.815 190 A HN 0.684 nan 8.150 nan 0.000 0.449 191 D N -2.785 117.603 120.400 -0.019 0.000 2.328 191 D HA 0.321 4.961 4.640 0.000 0.000 0.226 191 D C 1.131 177.421 176.300 -0.017 0.000 1.066 191 D CA 0.976 54.965 54.000 -0.018 0.000 0.861 191 D CB -0.383 40.406 40.800 -0.019 0.000 0.912 191 D HN 0.797 nan 8.370 nan 0.000 0.521 192 G N -0.125 108.665 108.800 -0.017 0.000 2.213 192 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 192 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 192 G C -0.002 174.886 174.900 -0.020 0.000 0.992 192 G CA -0.051 45.041 45.100 -0.014 0.000 0.632 192 G HN 0.450 nan 8.290 nan 0.000 0.511 193 L N 2.401 123.606 121.223 -0.029 0.000 2.513 193 L HA 0.641 4.981 4.340 0.000 0.000 0.272 193 L C 1.074 177.916 176.870 -0.046 0.000 1.187 193 L CA 0.325 55.142 54.840 -0.038 0.000 0.895 193 L CB 0.283 42.312 42.059 -0.049 0.000 1.147 193 L HN 1.027 nan 8.230 nan 0.000 0.483 194 A N 7.028 129.825 122.820 -0.039 0.000 2.520 194 A HA 0.224 4.544 4.320 0.000 0.000 0.245 194 A C 0.424 177.957 177.584 -0.084 0.000 1.072 194 A CA -0.259 51.755 52.037 -0.039 0.000 0.761 194 A CB -0.295 18.697 19.000 -0.013 0.000 1.004 194 A HN 0.828 nan 8.150 nan 0.000 0.499 195 M N 2.481 122.010 119.600 -0.119 0.000 2.238 195 M HA 0.278 4.758 4.480 0.000 0.000 0.350 195 M C 0.509 176.619 176.300 -0.317 0.000 1.321 195 M CA 0.720 55.864 55.300 -0.260 0.000 1.097 195 M CB 0.509 32.906 32.600 -0.340 0.000 1.713 195 M HN 0.797 nan 8.290 nan 0.000 0.455 196 S N 0.722 116.202 115.700 -0.365 0.000 2.537 196 S HA 0.302 4.772 4.470 0.000 0.000 0.271 196 S C 0.628 175.094 174.600 -0.223 0.000 1.148 196 S CA -0.417 57.660 58.200 -0.205 0.000 0.868 196 S CB 1.411 64.556 63.200 -0.092 0.000 1.115 196 S HN 0.783 nan 8.310 nan 0.000 0.461 197 S N 3.230 118.895 115.700 -0.058 0.000 2.442 197 S HA -0.042 4.429 4.470 0.000 0.000 0.236 197 S C 1.487 175.822 174.600 -0.441 0.000 1.007 197 S CA 0.439 58.563 58.200 -0.127 0.000 0.965 197 S CB -0.406 62.788 63.200 -0.011 0.000 0.773 197 S HN 0.741 nan 8.310 nan 0.000 0.504 198 R N 1.384 121.640 120.500 -0.407 0.000 2.235 198 R HA 0.139 4.479 4.340 0.000 0.000 0.213 198 R C 1.390 177.360 176.300 -0.549 0.000 1.059 198 R CA 0.770 56.480 56.100 -0.651 0.000 0.997 198 R CB -0.391 29.782 30.300 -0.212 0.000 0.884 198 R HN 0.412 nan 8.270 nan 0.000 0.462 199 N N 1.542 120.038 118.700 -0.340 0.000 2.223 199 N HA -0.182 4.558 4.740 0.000 0.000 0.185 199 N C 1.648 177.041 175.510 -0.195 0.000 1.016 199 N CA 1.188 54.110 53.050 -0.214 0.000 0.863 199 N CB -0.246 38.139 38.487 -0.169 0.000 0.983 199 N HN 0.418 nan 8.380 nan 0.000 0.429 200 R N 0.001 120.334 120.500 -0.278 0.000 2.237 200 R HA -0.058 4.282 4.340 0.000 0.000 0.219 200 R C 1.172 177.498 176.300 0.043 0.000 1.080 200 R CA 0.817 56.843 56.100 -0.123 0.000 0.995 200 R CB -0.742 29.500 30.300 -0.097 0.000 0.875 200 R HN 0.419 nan 8.270 nan 0.000 0.462 201 Y N 1.505 121.793 120.300 -0.019 0.000 2.516 201 Y HA 0.142 4.692 4.550 0.000 0.000 0.291 201 Y C 0.870 176.760 175.900 -0.015 0.000 1.131 201 Y CA -0.716 57.375 58.100 -0.016 0.000 1.281 201 Y CB 0.159 38.610 38.460 -0.015 0.000 1.013 201 Y HN -0.088 nan 8.280 nan 0.000 0.554 202 L N 2.284 123.567 121.223 0.100 0.000 2.367 202 L HA 0.065 4.405 4.340 0.000 0.000 0.275 202 L C 0.108 177.000 176.870 0.037 0.000 1.129 202 L CA -0.671 54.199 54.840 0.051 0.000 0.839 202 L CB 0.221 42.286 42.059 0.010 0.000 1.133 202 L HN 0.205 nan 8.230 nan 0.000 0.453 203 D N 3.178 123.595 120.400 0.029 0.000 2.398 203 D HA 0.164 4.804 4.640 0.000 0.000 0.247 203 D C -1.996 174.310 176.300 0.009 0.000 1.227 203 D CA -1.872 52.139 54.000 0.019 0.000 0.980 203 D CB 0.200 41.009 40.800 0.015 0.000 1.106 203 D HN 0.137 nan 8.370 nan 0.000 0.493 204 P HA -0.157 nan 4.420 nan 0.000 0.215 204 P C 1.248 178.546 177.300 -0.002 0.000 1.157 204 P CA 2.653 65.753 63.100 -0.000 0.000 0.874 204 P CB -0.130 31.570 31.700 -0.000 0.000 0.790 205 A N -0.539 122.280 122.820 -0.001 0.000 1.902 205 A HA -0.263 4.057 4.320 0.000 0.000 0.217 205 A C 2.235 179.816 177.584 -0.004 0.000 1.181 205 A CA 1.688 53.723 52.037 -0.003 0.000 0.623 205 A CB -1.298 17.701 19.000 -0.002 0.000 0.818 205 A HN 0.213 nan 8.150 nan 0.000 0.443 206 Q N -1.321 118.479 119.800 -0.001 0.000 2.119 206 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 206 Q C 2.321 178.316 176.000 -0.008 0.000 0.972 206 Q CA 1.465 57.267 55.803 -0.002 0.000 0.847 206 Q CB -0.152 28.589 28.738 0.005 0.000 0.903 206 Q HN 0.546 nan 8.270 nan 0.000 0.433 207 R N 1.063 121.559 120.500 -0.008 0.000 2.096 207 R HA -0.080 4.261 4.340 0.000 0.000 0.235 207 R C 1.861 178.151 176.300 -0.017 0.000 1.127 207 R CA 1.610 57.701 56.100 -0.016 0.000 0.968 207 R CB -0.612 29.678 30.300 -0.016 0.000 0.861 207 R HN 0.238 nan 8.270 nan 0.000 0.440 208 A N 0.083 122.895 122.820 -0.013 0.000 1.897 208 A HA 0.085 4.405 4.320 0.000 0.000 0.215 208 A C 2.335 179.910 177.584 -0.014 0.000 1.181 208 A CA 1.440 53.469 52.037 -0.013 0.000 0.620 208 A CB -0.926 18.067 19.000 -0.010 0.000 0.821 208 A HN 0.451 nan 8.150 nan 0.000 0.443 209 A N -0.110 122.703 122.820 -0.013 0.000 1.969 209 A HA 0.220 4.540 4.320 0.000 0.000 0.218 209 A C 2.388 179.962 177.584 -0.017 0.000 1.169 209 A CA 1.722 53.751 52.037 -0.014 0.000 0.635 209 A CB -0.844 18.148 19.000 -0.012 0.000 0.810 209 A HN 1.039 nan 8.150 nan 0.000 0.445 210 A N -0.374 122.435 122.820 -0.020 0.000 2.070 210 A HA 0.020 4.340 4.320 0.000 0.000 0.220 210 A C 2.039 179.608 177.584 -0.025 0.000 1.159 210 A CA 1.556 53.578 52.037 -0.025 0.000 0.656 210 A CB -0.772 18.210 19.000 -0.029 0.000 0.800 210 A HN 0.404 nan 8.150 nan 0.000 0.453 211 V N -0.225 119.676 119.914 -0.022 0.000 2.594 211 V HA -0.267 3.853 4.120 0.000 0.000 0.253 211 V C 2.927 179.011 176.094 -0.018 0.000 1.069 211 V CA 1.602 63.890 62.300 -0.020 0.000 1.082 211 V CB -1.248 30.565 31.823 -0.018 0.000 0.680 211 V HN 0.618 nan 8.190 nan 0.000 0.469 212 A N -0.034 122.776 122.820 -0.017 0.000 1.978 212 A HA -0.174 4.146 4.320 0.000 0.000 0.220 212 A C 2.110 179.684 177.584 -0.016 0.000 1.170 212 A CA 1.731 53.758 52.037 -0.015 0.000 0.636 212 A CB -0.442 18.549 19.000 -0.016 0.000 0.810 212 A HN 0.449 nan 8.150 nan 0.000 0.448 213 L N 0.555 121.765 121.223 -0.022 0.000 1.989 213 L HA -0.199 4.142 4.340 0.000 0.000 0.211 213 L C 3.088 179.950 176.870 -0.014 0.000 1.071 213 L CA 2.502 57.328 54.840 -0.023 0.000 0.749 213 L CB -0.823 41.217 42.059 -0.032 0.000 0.890 213 L HN 0.578 nan 8.230 nan 0.000 0.431 214 S N -0.846 114.847 115.700 -0.013 0.000 2.383 214 S HA -0.129 4.341 4.470 0.000 0.000 0.227 214 S C 2.122 176.723 174.600 0.001 0.000 1.026 214 S CA 0.783 58.980 58.200 -0.005 0.000 0.981 214 S CB -0.756 62.439 63.200 -0.007 0.000 0.818 214 S HN 0.316 nan 8.310 nan 0.000 0.472 215 A N 1.923 124.741 122.820 -0.003 0.000 1.969 215 A HA 0.375 4.695 4.320 0.000 0.000 0.218 215 A C 2.491 180.079 177.584 0.007 0.000 1.169 215 A CA 1.558 53.596 52.037 0.001 0.000 0.635 215 A CB -1.336 17.660 19.000 -0.006 0.000 0.810 215 A HN 0.850 nan 8.150 nan 0.000 0.445 216 A N -0.753 122.068 122.820 0.003 0.000 1.930 216 A HA 0.075 4.396 4.320 0.000 0.000 0.217 216 A C 1.977 179.569 177.584 0.012 0.000 1.175 216 A CA 1.519 53.559 52.037 0.005 0.000 0.627 216 A CB -0.427 18.572 19.000 -0.002 0.000 0.815 216 A HN 0.375 nan 8.150 nan 0.000 0.443 217 L N 0.310 121.539 121.223 0.010 0.000 2.056 217 L HA -0.107 4.233 4.340 0.000 0.000 0.207 217 L C 2.997 179.883 176.870 0.027 0.000 1.078 217 L CA 2.508 57.353 54.840 0.009 0.000 0.749 217 L CB -1.226 40.833 42.059 -0.000 0.000 0.901 217 L HN 0.645 nan 8.230 nan 0.000 0.433 218 T N -3.538 111.044 114.554 0.046 0.000 2.821 218 T HA -0.111 4.239 4.350 0.000 0.000 0.267 218 T C 1.948 176.750 174.700 0.170 0.000 1.046 218 T CA 0.969 63.133 62.100 0.107 0.000 1.139 218 T CB -0.549 68.375 68.868 0.093 0.000 0.871 218 T HN 0.209 nan 8.240 nan 0.000 0.454 219 A N 2.083 124.958 122.820 0.090 0.000 1.877 219 A HA 0.294 4.614 4.320 0.000 0.000 0.216 219 A C 2.862 180.500 177.584 0.090 0.000 1.186 219 A CA 2.015 54.103 52.037 0.084 0.000 0.620 219 A CB -1.478 17.544 19.000 0.036 0.000 0.822 219 A HN 0.784 nan 8.150 nan 0.000 0.443 220 A N -0.210 122.640 122.820 0.051 0.000 1.933 220 A HA 0.153 4.473 4.320 0.000 0.000 0.218 220 A C 2.478 180.065 177.584 0.005 0.000 1.175 220 A CA 2.063 54.115 52.037 0.024 0.000 0.628 220 A CB -0.965 18.039 19.000 0.008 0.000 0.814 220 A HN 1.094 nan 8.150 nan 0.000 0.444 221 A N -0.947 121.869 122.820 -0.007 0.000 1.933 221 A HA -0.153 4.168 4.320 0.000 0.000 0.218 221 A C 1.916 179.367 177.584 -0.222 0.000 1.175 221 A CA 1.926 53.893 52.037 -0.115 0.000 0.628 221 A CB -0.730 18.180 19.000 -0.150 0.000 0.814 221 A HN 0.687 nan 8.150 nan 0.000 0.444 222 H N -1.198 117.866 119.070 -0.009 0.000 2.497 222 H HA 0.350 4.906 4.556 0.000 0.000 0.282 222 H C 2.229 177.554 175.328 -0.006 0.000 1.003 222 H CA 0.814 56.858 56.048 -0.007 0.000 1.307 222 H CB 0.027 29.785 29.762 -0.006 0.000 1.437 222 H HN 0.494 nan 8.280 nan 0.000 0.544 223 A N 0.866 123.736 122.820 0.084 0.000 2.119 223 A HA 0.065 4.386 4.320 0.000 0.000 0.217 223 A C 2.350 179.942 177.584 0.014 0.000 1.153 223 A CA 0.957 53.021 52.037 0.045 0.000 0.692 223 A CB -0.706 18.314 19.000 0.034 0.000 0.799 223 A HN 0.434 nan 8.150 nan 0.000 0.458 224 A N 0.181 122.996 122.820 -0.008 0.000 2.131 224 A HA -0.093 4.228 4.320 0.000 0.000 0.220 224 A C 2.276 179.849 177.584 -0.019 0.000 1.158 224 A CA 2.122 54.146 52.037 -0.023 0.000 0.665 224 A CB -1.280 17.691 19.000 -0.047 0.000 0.795 224 A HN 0.753 nan 8.150 nan 0.000 0.460 225 T N -2.710 111.836 114.554 -0.013 0.000 2.929 225 T HA 0.114 4.464 4.350 0.000 0.000 0.271 225 T C 1.512 176.211 174.700 -0.002 0.000 1.085 225 T CA 1.286 63.382 62.100 -0.007 0.000 1.125 225 T CB -0.312 68.558 68.868 0.004 0.000 0.874 225 T HN 0.589 nan 8.240 nan 0.000 0.494 226 A N 0.788 123.609 122.820 0.001 0.000 2.307 226 A HA 0.668 4.988 4.320 0.000 0.000 0.218 226 A C 1.224 178.808 177.584 -0.001 0.000 1.228 226 A CA 0.218 52.256 52.037 0.002 0.000 0.857 226 A CB -0.693 18.311 19.000 0.006 0.000 0.897 226 A HN 1.329 nan 8.150 nan 0.000 0.495 227 G N -2.815 105.983 108.800 -0.004 0.000 2.497 227 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 227 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 227 G C 0.674 175.570 174.900 -0.007 0.000 1.288 227 G CA -0.250 44.847 45.100 -0.006 0.000 0.899 227 G HN 1.149 nan 8.290 nan 0.000 0.608 228 A N -0.525 122.290 122.820 -0.008 0.000 1.902 228 A HA -0.008 4.312 4.320 0.000 0.000 0.217 228 A C 2.300 179.882 177.584 -0.003 0.000 1.181 228 A CA 2.760 54.792 52.037 -0.008 0.000 0.623 228 A CB -0.508 18.488 19.000 -0.008 0.000 0.818 228 A HN 1.289 nan 8.150 nan 0.000 0.443 229 Q N -0.223 119.576 119.800 -0.002 0.000 2.084 229 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 229 Q C 2.038 178.039 176.000 0.003 0.000 0.978 229 Q CA 2.058 57.861 55.803 0.001 0.000 0.844 229 Q CB -0.580 28.159 28.738 0.001 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.092 122.913 122.820 0.002 0.000 1.933 230 A HA -0.033 4.287 4.320 0.000 0.000 0.218 230 A C 2.256 179.843 177.584 0.006 0.000 1.175 230 A CA 1.728 53.768 52.037 0.005 0.000 0.628 230 A CB -1.073 17.930 19.000 0.005 0.000 0.814 230 A HN 0.500 nan 8.150 nan 0.000 0.444 231 A N -0.278 122.544 122.820 0.003 0.000 1.877 231 A HA -0.023 4.297 4.320 0.000 0.000 0.216 231 A C 2.180 179.767 177.584 0.005 0.000 1.186 231 A CA 1.466 53.504 52.037 0.002 0.000 0.620 231 A CB -0.583 18.412 19.000 -0.008 0.000 0.822 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.498 120.727 121.223 0.004 0.000 2.056 232 L HA -0.184 4.157 4.340 0.000 0.000 0.207 232 L C 2.054 178.930 176.870 0.009 0.000 1.078 232 L CA 1.460 56.305 54.840 0.008 0.000 0.749 232 L CB -0.569 41.495 42.059 0.009 0.000 0.901 232 L HN 0.315 nan 8.230 nan 0.000 0.433 233 D N -0.005 120.399 120.400 0.008 0.000 2.144 233 D HA -0.133 4.507 4.640 0.000 0.000 0.200 233 D C 2.203 178.507 176.300 0.008 0.000 0.978 233 D CA 1.363 55.367 54.000 0.008 0.000 0.833 233 D CB -0.046 40.758 40.800 0.006 0.000 0.961 233 D HN 0.311 nan 8.370 nan 0.000 0.470 234 A N 1.166 123.991 122.820 0.009 0.000 1.877 234 A HA -0.047 4.274 4.320 0.000 0.000 0.216 234 A C 2.333 179.923 177.584 0.010 0.000 1.186 234 A CA 2.231 54.275 52.037 0.011 0.000 0.620 234 A CB -0.786 18.224 19.000 0.017 0.000 0.822 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.247 122.579 122.820 0.010 0.000 1.877 235 A HA -0.176 4.144 4.320 0.000 0.000 0.216 235 A C 2.193 179.780 177.584 0.005 0.000 1.186 235 A CA 2.231 54.273 52.037 0.009 0.000 0.620 235 A CB -0.464 18.541 19.000 0.009 0.000 0.822 235 A HN 0.461 nan 8.150 nan 0.000 0.443 236 R N 0.202 120.706 120.500 0.007 0.000 2.096 236 R HA -0.029 4.311 4.340 0.000 0.000 0.235 236 R C 2.120 178.421 176.300 0.002 0.000 1.127 236 R CA 1.900 58.003 56.100 0.005 0.000 0.968 236 R CB -0.898 29.407 30.300 0.008 0.000 0.861 236 R HN 0.402 nan 8.270 nan 0.000 0.440 237 A N -0.305 122.517 122.820 0.003 0.000 1.902 237 A HA -0.109 4.211 4.320 0.000 0.000 0.217 237 A C 2.315 179.899 177.584 -0.000 0.000 1.181 237 A CA 1.839 53.877 52.037 0.002 0.000 0.623 237 A CB -0.747 18.255 19.000 0.003 0.000 0.818 237 A HN 0.184 nan 8.150 nan 0.000 0.443 238 V N 0.106 120.020 119.914 -0.000 0.000 2.295 238 V HA -0.254 3.866 4.120 0.000 0.000 0.246 238 V C 2.563 178.653 176.094 -0.006 0.000 1.049 238 V CA 1.953 64.251 62.300 -0.003 0.000 1.024 238 V CB -0.830 30.992 31.823 -0.001 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.190 121.029 121.223 -0.006 0.000 2.083 239 L HA -0.185 4.155 4.340 0.000 0.000 0.209 239 L C 2.204 179.069 176.870 -0.009 0.000 1.083 239 L CA 1.454 56.287 54.840 -0.011 0.000 0.752 239 L CB -0.724 41.327 42.059 -0.013 0.000 0.899 239 L HN 0.316 nan 8.230 nan 0.000 0.433 240 D N 0.140 120.537 120.400 -0.006 0.000 2.350 240 D HA -0.075 4.565 4.640 0.000 0.000 0.216 240 D C 1.869 178.166 176.300 -0.005 0.000 0.968 240 D CA 1.061 55.058 54.000 -0.005 0.000 0.894 240 D CB 0.182 40.981 40.800 -0.002 0.000 0.909 240 D HN 0.309 nan 8.370 nan 0.000 0.520 241 A N -0.205 122.612 122.820 -0.006 0.000 2.275 241 A HA 0.485 4.805 4.320 0.000 0.000 0.212 241 A C 0.964 178.544 177.584 -0.007 0.000 1.201 241 A CA 0.155 52.189 52.037 -0.006 0.000 0.843 241 A CB 0.196 19.192 19.000 -0.006 0.000 0.873 241 A HN 0.128 nan 8.150 nan 0.000 0.492 242 A N 1.315 124.130 122.820 -0.008 0.000 2.330 242 A HA 0.699 5.019 4.320 0.000 0.000 0.327 242 A C -2.702 174.877 177.584 -0.009 0.000 1.155 242 A CA -1.673 50.358 52.037 -0.010 0.000 0.803 242 A CB 0.793 19.786 19.000 -0.012 0.000 1.208 242 A HN 0.208 nan 8.150 nan 0.000 0.477 243 P HA 0.437 nan 4.420 nan 0.000 0.286 243 P C 0.597 177.892 177.300 -0.008 0.000 1.261 243 P CA 0.727 63.823 63.100 -0.007 0.000 0.821 243 P CB 1.378 33.075 31.700 -0.006 0.000 1.013 244 G N 0.961 109.756 108.800 -0.007 0.000 2.225 244 G HA2 -0.176 3.784 3.960 0.000 0.000 0.267 244 G HA3 -0.176 3.784 3.960 0.000 0.000 0.267 244 G C -0.179 174.714 174.900 -0.011 0.000 1.024 244 G CA 0.034 45.129 45.100 -0.008 0.000 0.784 244 G HN 0.519 nan 8.290 nan 0.000 0.507 245 V N 0.570 120.476 119.914 -0.014 0.000 2.284 245 V HA 0.693 4.814 4.120 0.000 0.000 0.274 245 V C 0.635 176.715 176.094 -0.023 0.000 1.023 245 V CA -0.353 61.935 62.300 -0.021 0.000 0.808 245 V CB 1.305 33.114 31.823 -0.023 0.000 1.035 245 V HN 1.019 nan 8.190 nan 0.000 0.445 246 A N 5.528 128.333 122.820 -0.025 0.000 2.415 246 A HA 0.588 4.908 4.320 0.000 0.000 0.309 246 A C -0.020 177.540 177.584 -0.041 0.000 1.356 246 A CA -0.267 51.755 52.037 -0.025 0.000 0.998 246 A CB 0.142 19.131 19.000 -0.018 0.000 1.145 246 A HN 0.614 nan 8.150 nan 0.000 0.545 247 V N 3.632 123.522 119.914 -0.040 0.000 2.479 247 V HA 0.041 4.161 4.120 0.000 0.000 0.281 247 V C 0.608 176.669 176.094 -0.056 0.000 1.031 247 V CA 0.206 62.468 62.300 -0.062 0.000 1.038 247 V CB 0.815 32.611 31.823 -0.043 0.000 0.981 247 V HN 0.901 nan 8.190 nan 0.000 0.478 248 D N 2.717 123.050 120.400 -0.112 0.000 2.216 248 D HA 0.108 4.748 4.640 0.000 0.000 0.208 248 D C -0.021 176.305 176.300 0.044 0.000 0.960 248 D CA 1.320 55.289 54.000 -0.051 0.000 0.861 248 D CB 0.355 41.111 40.800 -0.072 0.000 0.985 248 D HN 0.723 nan 8.370 nan 0.000 0.493 249 Y N -1.546 118.761 120.300 0.013 0.000 2.624 249 Y HA 0.578 5.129 4.550 0.000 0.000 0.334 249 Y C -1.902 174.004 175.900 0.010 0.000 1.155 249 Y CA -1.731 56.377 58.100 0.013 0.000 1.046 249 Y CB 0.988 39.460 38.460 0.019 0.000 1.316 249 Y HN -0.238 nan 8.280 nan 0.000 0.457 250 L N 2.273 123.655 121.223 0.265 0.000 2.555 250 L HA 0.608 4.948 4.340 0.000 0.000 0.264 250 L C -1.765 175.198 176.870 0.156 0.000 0.972 250 L CA -0.260 54.683 54.840 0.172 0.000 0.876 250 L CB 1.692 43.793 42.059 0.070 0.000 1.216 250 L HN 0.838 nan 8.230 nan 0.000 0.415 251 E N 4.255 124.553 120.200 0.163 0.000 2.292 251 E HA 0.461 4.812 4.350 0.000 0.000 0.272 251 E C -1.666 174.955 176.600 0.034 0.000 0.881 251 E CA -1.042 55.400 56.400 0.070 0.000 0.754 251 E CB 3.109 32.818 29.700 0.015 0.000 1.201 251 E HN 0.461 nan 8.360 nan 0.000 0.425 252 L N 3.335 124.564 121.223 0.011 0.000 2.272 252 L HA 0.453 4.793 4.340 0.000 0.000 0.289 252 L C -0.775 176.086 176.870 -0.015 0.000 1.032 252 L CA -0.034 54.801 54.840 -0.007 0.000 0.810 252 L CB 0.418 42.472 42.059 -0.008 0.000 1.205 252 L HN 0.450 nan 8.230 nan 0.000 0.422 253 R N 2.025 122.513 120.500 -0.021 0.000 2.905 253 R HA 0.449 4.789 4.340 0.000 0.000 0.260 253 R C -1.089 175.203 176.300 -0.013 0.000 1.086 253 R CA -0.817 55.273 56.100 -0.017 0.000 0.978 253 R CB 1.130 31.423 30.300 -0.013 0.000 1.215 253 R HN 0.788 nan 8.270 nan 0.000 0.480 254 D N -0.503 119.894 120.400 -0.005 0.000 2.414 254 D HA 0.048 4.688 4.640 0.000 0.000 0.251 254 D C 1.522 177.839 176.300 0.029 0.000 1.252 254 D CA -0.478 53.523 54.000 0.001 0.000 0.999 254 D CB 0.359 41.158 40.800 -0.002 0.000 1.093 254 D HN 0.585 nan 8.370 nan 0.000 0.515 255 I N -3.750 116.845 120.570 0.041 0.000 2.700 255 I HA 0.099 4.270 4.170 0.000 0.000 0.261 255 I C 1.490 177.699 176.117 0.155 0.000 1.219 255 I CA 1.167 62.535 61.300 0.112 0.000 1.463 255 I CB -0.513 37.544 38.000 0.094 0.000 1.092 255 I HN 0.380 nan 8.210 nan 0.000 0.452 256 G N 0.874 109.709 108.800 0.058 0.000 3.284 256 G HA2 0.390 4.350 3.960 0.000 0.000 0.236 256 G HA3 0.390 4.350 3.960 0.000 0.000 0.236 256 G C 0.882 175.778 174.900 -0.007 0.000 1.158 256 G CA -0.270 44.833 45.100 0.004 0.000 0.774 256 G HN 0.472 nan 8.290 nan 0.000 0.545 257 L N -1.372 119.875 121.223 0.040 0.000 4.351 257 L HA -0.168 4.172 4.340 0.000 0.000 0.410 257 L C 1.499 178.356 176.870 -0.022 0.000 1.150 257 L CA -0.077 54.772 54.840 0.016 0.000 0.961 257 L CB -1.890 40.167 42.059 -0.004 0.000 2.130 257 L HN 0.357 nan 8.230 nan 0.000 0.787 258 G N -0.335 108.454 108.800 -0.019 0.000 2.535 258 G HA2 0.508 4.468 3.960 0.000 0.000 0.282 258 G HA3 0.508 4.468 3.960 0.000 0.000 0.282 258 G C -2.364 172.523 174.900 -0.022 0.000 1.350 258 G CA -0.925 44.160 45.100 -0.026 0.000 1.039 258 G HN -0.007 nan 8.290 nan 0.000 0.509 259 P HA -0.049 nan 4.420 nan 0.000 0.264 259 P C 0.431 177.722 177.300 -0.016 0.000 1.173 259 P CA 0.331 63.420 63.100 -0.019 0.000 0.761 259 P CB 0.311 32.001 31.700 -0.017 0.000 0.794 260 M N 5.664 125.255 119.600 -0.015 0.000 2.290 260 M HA 0.068 4.548 4.480 0.000 0.000 0.356 260 M C -2.220 174.073 176.300 -0.012 0.000 1.448 260 M CA -0.749 54.543 55.300 -0.013 0.000 0.993 260 M CB 0.008 32.602 32.600 -0.010 0.000 1.934 260 M HN 0.161 nan 8.290 nan 0.000 0.461 261 P HA 0.258 nan 4.420 nan 0.000 0.282 261 P C -0.345 176.948 177.300 -0.012 0.000 1.259 261 P CA -0.470 62.623 63.100 -0.012 0.000 0.826 261 P CB 0.906 32.598 31.700 -0.013 0.000 1.064 262 L N -0.013 121.204 121.223 -0.010 0.000 2.616 262 L HA 0.281 4.621 4.340 0.000 0.000 0.229 262 L C 0.539 177.403 176.870 -0.010 0.000 1.110 262 L CA 0.520 55.355 54.840 -0.009 0.000 0.884 262 L CB -0.183 41.871 42.059 -0.007 0.000 1.115 262 L HN 0.485 nan 8.230 nan 0.000 0.481 263 N N -0.975 117.718 118.700 -0.011 0.000 2.710 263 N HA 0.572 5.312 4.740 0.000 0.000 0.257 263 N C -0.305 175.197 175.510 -0.013 0.000 1.327 263 N CA 0.551 53.594 53.050 -0.012 0.000 0.861 263 N CB 1.748 40.230 38.487 -0.010 0.000 1.532 263 N HN 0.085 nan 8.380 nan 0.000 0.499 264 G N 0.225 109.016 108.800 -0.015 0.000 2.587 264 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 264 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 264 G C -1.115 173.774 174.900 -0.019 0.000 1.327 264 G CA -0.288 44.803 45.100 -0.015 0.000 0.898 264 G HN 0.725 nan 8.290 nan 0.000 0.551 265 S N 0.186 115.876 115.700 -0.017 0.000 2.565 265 S HA 0.706 5.176 4.470 0.000 0.000 0.276 265 S C 0.797 175.384 174.600 -0.022 0.000 1.326 265 S CA 0.615 58.802 58.200 -0.020 0.000 1.045 265 S CB 1.238 64.431 63.200 -0.012 0.000 0.918 265 S HN 1.898 nan 8.310 nan 0.000 0.505 266 G N 0.997 109.776 108.800 -0.036 0.000 2.749 266 G HA2 0.689 4.649 3.960 0.000 0.000 0.300 266 G HA3 0.689 4.649 3.960 0.000 0.000 0.300 266 G C -1.692 173.159 174.900 -0.082 0.000 1.352 266 G CA -0.802 44.273 45.100 -0.041 0.000 0.789 266 G HN 0.528 nan 8.290 nan 0.000 0.509 267 R N -1.093 119.345 120.500 -0.103 0.000 2.621 267 R HA 0.676 5.016 4.340 0.000 0.000 0.284 267 R C -1.785 174.439 176.300 -0.126 0.000 0.998 267 R CA -0.647 55.333 56.100 -0.199 0.000 0.895 267 R CB 1.742 31.814 30.300 -0.380 0.000 1.195 267 R HN 0.573 nan 8.270 nan 0.000 0.450 268 L N 4.971 126.126 121.223 -0.114 0.000 2.313 268 L HA 0.652 4.992 4.340 0.000 0.000 0.283 268 L C -1.785 175.070 176.870 -0.024 0.000 1.013 268 L CA -0.396 54.417 54.840 -0.045 0.000 0.816 268 L CB 1.378 43.418 42.059 -0.032 0.000 1.236 268 L HN 0.614 nan 8.230 nan 0.000 0.419 269 L N 5.767 127.021 121.223 0.053 0.000 2.362 269 L HA 0.822 5.162 4.340 0.000 0.000 0.271 269 L C -0.650 176.359 176.870 0.233 0.000 1.002 269 L CA -0.652 54.277 54.840 0.148 0.000 0.818 269 L CB 1.996 44.186 42.059 0.218 0.000 1.298 269 L HN 0.426 nan 8.230 nan 0.000 0.420 270 V N 1.264 121.255 119.914 0.129 0.000 2.925 270 V HA 0.979 5.099 4.120 0.000 0.000 0.311 270 V C -1.374 174.529 176.094 -0.317 0.000 1.104 270 V CA -0.220 62.038 62.300 -0.071 0.000 0.954 270 V CB 2.129 33.920 31.823 -0.053 0.000 1.022 270 V HN 0.932 nan 8.190 nan 0.000 0.427 271 A N 4.200 126.616 122.820 -0.673 0.000 2.455 271 A HA 1.058 5.378 4.320 0.000 0.000 0.300 271 A C -0.667 176.694 177.584 -0.372 0.000 1.040 271 A CA 0.022 51.712 52.037 -0.579 0.000 0.697 271 A CB 1.862 20.308 19.000 -0.923 0.000 1.265 271 A HN 2.242 nan 8.150 nan 0.000 0.407 272 A N 1.650 124.347 122.820 -0.205 0.000 2.606 272 A HA 0.843 5.163 4.320 0.000 0.000 0.293 272 A C -0.851 176.684 177.584 -0.082 0.000 1.082 272 A CA -0.722 51.236 52.037 -0.131 0.000 0.685 272 A CB 1.288 20.230 19.000 -0.098 0.000 1.284 272 A HN 0.799 nan 8.150 nan 0.000 0.408 273 R N 0.162 120.628 120.500 -0.056 0.000 2.338 273 R HA 0.603 4.943 4.340 0.000 0.000 0.317 273 R C -1.674 174.614 176.300 -0.020 0.000 0.968 273 R CA -0.568 55.514 56.100 -0.031 0.000 0.849 273 R CB 1.364 31.650 30.300 -0.022 0.000 1.128 273 R HN 0.431 nan 8.270 nan 0.000 0.448 274 L N 3.120 124.338 121.223 -0.010 0.000 2.324 274 L HA 0.391 4.731 4.340 0.000 0.000 0.274 274 L C 0.963 177.837 176.870 0.007 0.000 1.012 274 L CA 0.324 55.162 54.840 -0.004 0.000 0.859 274 L CB 1.374 43.431 42.059 -0.004 0.000 1.224 274 L HN 0.961 nan 8.230 nan 0.000 0.429 275 G N 2.623 111.426 108.800 0.004 0.000 2.565 275 G HA2 -0.389 3.571 3.960 0.000 0.000 0.295 275 G HA3 -0.389 3.571 3.960 0.000 0.000 0.295 275 G C 0.727 175.632 174.900 0.009 0.000 1.165 275 G CA 0.567 45.672 45.100 0.007 0.000 0.977 275 G HN 0.707 nan 8.290 nan 0.000 0.546 276 T N -1.936 112.627 114.554 0.015 0.000 3.105 276 T HA 0.507 4.857 4.350 0.000 0.000 0.253 276 T C 0.632 175.354 174.700 0.036 0.000 1.047 276 T CA 1.245 63.354 62.100 0.015 0.000 0.944 276 T CB 0.298 69.167 68.868 0.003 0.000 1.016 276 T HN 0.768 nan 8.240 nan 0.000 0.544 277 T N 2.757 117.340 114.554 0.049 0.000 2.749 277 T HA 0.439 4.789 4.350 0.000 0.000 0.287 277 T C -0.371 174.347 174.700 0.031 0.000 0.970 277 T CA -0.707 61.438 62.100 0.076 0.000 0.980 277 T CB 1.694 70.627 68.868 0.109 0.000 0.924 277 T HN 0.272 nan 8.240 nan 0.000 0.456 278 R N 4.088 124.603 120.500 0.024 0.000 2.229 278 R HA 0.544 4.884 4.340 0.000 0.000 0.328 278 R C -0.999 175.291 176.300 -0.017 0.000 1.009 278 R CA -0.495 55.599 56.100 -0.010 0.000 0.864 278 R CB 0.331 30.620 30.300 -0.018 0.000 1.085 278 R HN 0.582 nan 8.270 nan 0.000 0.453 279 L N 5.798 126.998 121.223 -0.038 0.000 2.342 279 L HA 0.585 4.925 4.340 0.000 0.000 0.271 279 L C -0.580 176.257 176.870 -0.055 0.000 1.008 279 L CA -1.054 53.762 54.840 -0.039 0.000 0.818 279 L CB 1.856 43.890 42.059 -0.042 0.000 1.296 279 L HN 0.503 nan 8.230 nan 0.000 0.427 280 L N 1.190 122.397 121.223 -0.027 0.000 2.371 280 L HA 0.713 5.054 4.340 0.000 0.000 0.262 280 L C -1.275 175.600 176.870 0.008 0.000 1.006 280 L CA -0.626 54.205 54.840 -0.014 0.000 0.818 280 L CB 2.351 44.439 42.059 0.048 0.000 1.354 280 L HN 0.510 nan 8.230 nan 0.000 0.415 281 D N 0.479 120.890 120.400 0.017 0.000 2.622 281 D HA 0.469 5.109 4.640 0.000 0.000 0.255 281 D C -1.867 174.456 176.300 0.039 0.000 1.246 281 D CA -0.307 53.709 54.000 0.026 0.000 0.795 281 D CB 2.702 43.503 40.800 0.001 0.000 1.369 281 D HN 0.729 nan 8.370 nan 0.000 0.425 282 N N 0.185 118.897 118.700 0.021 0.000 2.823 282 N HA 0.665 5.405 4.740 0.000 0.000 0.251 282 N C -1.741 173.729 175.510 -0.067 0.000 1.392 282 N CA -0.768 52.267 53.050 -0.024 0.000 0.864 282 N CB 1.737 40.201 38.487 -0.039 0.000 1.481 282 N HN 0.416 nan 8.380 nan 0.000 0.508 283 I N -0.486 120.013 120.570 -0.119 0.000 2.918 283 I HA 0.715 4.886 4.170 0.000 0.000 0.301 283 I C -1.029 174.994 176.117 -0.156 0.000 1.312 283 I CA -1.072 60.163 61.300 -0.109 0.000 1.007 283 I CB 2.089 40.056 38.000 -0.054 0.000 1.281 283 I HN 0.966 nan 8.210 nan 0.000 0.440 284 A N 6.845 129.587 122.820 -0.130 0.000 2.462 284 A HA 0.588 4.908 4.320 0.000 0.000 0.243 284 A C -0.727 176.797 177.584 -0.100 0.000 1.076 284 A CA 0.087 52.051 52.037 -0.121 0.000 0.773 284 A CB 0.109 19.066 19.000 -0.073 0.000 1.010 284 A HN 0.463 nan 8.150 nan 0.000 0.493 285 I N 1.991 122.505 120.570 -0.092 0.000 2.533 285 I HA 0.341 4.511 4.170 0.000 0.000 0.290 285 I C -0.705 175.372 176.117 -0.067 0.000 1.056 285 I CA -0.477 60.774 61.300 -0.081 0.000 1.057 285 I CB 1.924 39.883 38.000 -0.069 0.000 1.240 285 I HN 0.592 nan 8.210 nan 0.000 0.423 286 E N 6.051 126.208 120.200 -0.071 0.000 2.114 286 E HA 0.398 4.748 4.350 0.000 0.000 0.266 286 E C -0.448 176.124 176.600 -0.048 0.000 0.896 286 E CA -0.757 55.611 56.400 -0.054 0.000 0.750 286 E CB 2.286 31.953 29.700 -0.054 0.000 1.121 286 E HN 0.275 nan 8.360 nan 0.000 0.413 287 I N 2.366 122.915 120.570 -0.035 0.000 2.379 287 I HA 0.410 4.580 4.170 0.000 0.000 0.290 287 I C 1.100 177.204 176.117 -0.022 0.000 1.063 287 I CA 0.521 61.804 61.300 -0.028 0.000 1.351 287 I CB -0.204 37.782 38.000 -0.022 0.000 1.410 287 I HN 0.622 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.788 108.800 -0.020 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925