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 2nsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTFHDLPLE ERLTLARLGT SHYSRQLSLV DNAEFGEHSL LEGWTRSHLI DATA SEQUENCE AHVAYNAIAL CNLMHWANTG EETPMYVSPE ARNEEIAYGS TLNPDALRNL DATA SEQUENCE HEHSVARLDV AWRETSEDAW SHEVLTAQGR TVPASETLWM RSREVWIHAV DATA SEQUENCE DLGAVATFGD IPEVILRTLA AEITQKWTSQ GAGEGLVLLD EPSSTRYPAA DATA SEQUENCE PGQDEVVVSG SLAGIVRYAA GRGSDGVTSS TGEVPEPPRW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 T N 0.992 115.517 114.554 -0.047 0.000 2.868 2 T HA 0.745 5.094 4.350 -0.002 0.000 0.292 2 T C 0.401 175.058 174.700 -0.072 0.000 1.028 2 T CA 0.370 62.434 62.100 -0.060 0.000 1.059 2 T CB 0.761 69.586 68.868 -0.071 0.000 0.991 2 T HN 0.856 nan 8.240 nan 0.000 0.531 3 T N 1.711 116.211 114.554 -0.089 0.000 2.912 3 T HA 0.379 4.728 4.350 -0.002 0.000 0.280 3 T C 0.976 175.564 174.700 -0.186 0.000 0.989 3 T CA -0.789 61.229 62.100 -0.137 0.000 0.995 3 T CB 0.766 69.552 68.868 -0.136 0.000 1.077 3 T HN 0.593 nan 8.240 nan 0.000 0.531 4 F N 1.155 120.819 119.950 -0.478 0.000 2.120 4 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 4 F C 2.470 178.025 175.800 -0.408 0.000 1.095 4 F CA 1.890 59.612 58.000 -0.462 0.000 1.249 4 F CB -0.344 38.260 39.000 -0.660 0.000 0.995 4 F HN 0.701 nan 8.300 nan 0.000 0.480 5 H N -0.369 118.648 119.070 -0.087 0.000 2.456 5 H HA -0.122 4.432 4.556 -0.002 0.000 0.296 5 H C 1.523 176.757 175.328 -0.157 0.000 1.079 5 H CA 1.506 57.487 56.048 -0.111 0.000 1.322 5 H CB -0.633 29.055 29.762 -0.125 0.000 1.388 5 H HN 0.396 nan 8.280 nan 0.000 0.538 6 D N 0.716 121.073 120.400 -0.071 0.000 2.347 6 D HA 0.019 4.658 4.640 -0.002 0.000 0.213 6 D C 0.894 177.102 176.300 -0.152 0.000 0.985 6 D CA 0.085 54.030 54.000 -0.092 0.000 0.879 6 D CB 0.392 41.145 40.800 -0.079 0.000 0.919 6 D HN 0.243 nan 8.370 nan 0.000 0.526 7 L N 1.564 122.641 121.223 -0.243 0.000 2.452 7 L HA 0.175 4.514 4.340 -0.002 0.000 0.267 7 L C -2.031 174.675 176.870 -0.274 0.000 1.188 7 L CA -1.606 53.063 54.840 -0.285 0.000 0.821 7 L CB -0.080 41.720 42.059 -0.432 0.000 1.102 7 L HN -0.321 nan 8.230 nan 0.000 0.470 8 P HA 0.053 nan 4.420 nan 0.000 0.272 8 P C 0.756 177.881 177.300 -0.292 0.000 1.223 8 P CA -0.236 62.732 63.100 -0.219 0.000 0.784 8 P CB 0.671 32.269 31.700 -0.170 0.000 0.923 9 L N 1.409 122.438 121.223 -0.324 0.000 2.021 9 L HA -0.267 4.072 4.340 -0.002 0.000 0.215 9 L C 2.192 178.822 176.870 -0.401 0.000 1.074 9 L CA 1.722 56.288 54.840 -0.456 0.000 0.760 9 L CB -0.473 41.215 42.059 -0.618 0.000 0.889 9 L HN 0.455 nan 8.230 nan 0.000 0.433 10 E N -0.138 119.891 120.200 -0.285 0.000 2.118 10 E HA -0.250 4.098 4.350 -0.002 0.000 0.195 10 E C 2.068 178.561 176.600 -0.178 0.000 0.992 10 E CA 1.282 57.562 56.400 -0.200 0.000 0.804 10 E CB -0.161 29.461 29.700 -0.130 0.000 0.741 10 E HN 0.581 nan 8.360 nan 0.000 0.458 11 E N 0.124 120.203 120.200 -0.201 0.000 2.152 11 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 11 E C 2.178 178.639 176.600 -0.232 0.000 0.983 11 E CA 0.417 56.707 56.400 -0.183 0.000 0.818 11 E CB 0.040 29.624 29.700 -0.194 0.000 0.758 11 E HN 0.118 nan 8.360 nan 0.000 0.467 12 R N 0.162 120.443 120.500 -0.364 0.000 2.090 12 R HA -0.085 4.254 4.340 -0.002 0.000 0.228 12 R C 2.341 178.565 176.300 -0.127 0.000 1.110 12 R CA 0.587 56.428 56.100 -0.431 0.000 0.973 12 R CB -0.194 29.745 30.300 -0.602 0.000 0.869 12 R HN 0.109 nan 8.270 nan 0.000 0.440 13 L N 0.686 121.776 121.223 -0.221 0.000 2.056 13 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 13 L C 1.843 178.696 176.870 -0.028 0.000 1.078 13 L CA 1.931 56.651 54.840 -0.200 0.000 0.749 13 L CB -0.615 41.323 42.059 -0.200 0.000 0.901 13 L HN 0.040 nan 8.230 nan 0.000 0.433 14 T N -0.115 114.433 114.554 -0.010 0.000 2.746 14 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 14 T C 1.977 176.763 174.700 0.143 0.000 1.039 14 T CA 1.826 63.960 62.100 0.057 0.000 1.142 14 T CB -0.328 68.556 68.868 0.028 0.000 0.866 14 T HN 0.292 nan 8.240 nan 0.000 0.444 15 L N 0.544 121.876 121.223 0.182 0.000 2.083 15 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 15 L C 2.961 180.112 176.870 0.469 0.000 1.083 15 L CA 1.133 56.197 54.840 0.372 0.000 0.752 15 L CB -0.557 41.769 42.059 0.444 0.000 0.899 15 L HN 0.255 nan 8.230 nan 0.000 0.433 16 A N -0.015 122.999 122.820 0.323 0.000 1.898 16 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 16 A C 2.353 180.058 177.584 0.201 0.000 1.181 16 A CA 1.258 53.451 52.037 0.260 0.000 0.620 16 A CB -0.372 18.716 19.000 0.146 0.000 0.819 16 A HN 0.303 nan 8.150 nan 0.000 0.442 17 R N -0.588 120.026 120.500 0.190 0.000 2.075 17 R HA 0.021 4.359 4.340 -0.002 0.000 0.232 17 R C 2.043 178.400 176.300 0.094 0.000 1.126 17 R CA 1.308 57.501 56.100 0.155 0.000 0.963 17 R CB -0.476 29.913 30.300 0.147 0.000 0.858 17 R HN 0.479 nan 8.270 nan 0.000 0.435 18 L N -0.426 120.879 121.223 0.136 0.000 2.046 18 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 18 L C 2.541 179.310 176.870 -0.169 0.000 1.077 18 L CA 1.460 56.374 54.840 0.123 0.000 0.747 18 L CB -0.723 41.533 42.059 0.328 0.000 0.896 18 L HN 0.388 nan 8.230 nan 0.000 0.432 19 G N -1.121 107.436 108.800 -0.404 0.000 2.422 19 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 19 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 19 G C 1.565 176.092 174.900 -0.620 0.000 1.146 19 G CA 1.206 45.413 45.100 -1.488 0.000 0.769 19 G HN 0.287 nan 8.290 nan 0.000 0.547 20 T N 1.136 115.551 114.554 -0.231 0.000 2.777 20 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 20 T C 2.830 177.551 174.700 0.036 0.000 1.040 20 T CA 1.473 63.551 62.100 -0.037 0.000 1.141 20 T CB -0.225 68.662 68.868 0.033 0.000 0.868 20 T HN 0.254 nan 8.240 nan 0.000 0.444 21 S N 0.326 116.026 115.700 -0.000 0.000 2.383 21 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 21 S C 1.856 176.466 174.600 0.017 0.000 1.026 21 S CA 1.190 59.409 58.200 0.032 0.000 0.981 21 S CB -0.361 62.864 63.200 0.040 0.000 0.818 21 S HN 0.646 nan 8.310 nan 0.000 0.472 22 H N 0.271 119.235 119.070 -0.177 0.000 2.321 22 H HA -0.115 4.440 4.556 -0.003 0.000 0.300 22 H C 1.914 177.164 175.328 -0.129 0.000 1.087 22 H CA 1.964 57.896 56.048 -0.192 0.000 1.319 22 H CB -0.605 28.889 29.762 -0.447 0.000 1.379 22 H HN 0.479 nan 8.280 nan 0.000 0.501 23 Y N 0.605 120.720 120.300 -0.308 0.000 2.145 23 Y HA -0.199 4.349 4.550 -0.003 0.000 0.286 23 Y C 2.636 178.402 175.900 -0.223 0.000 1.145 23 Y CA 1.930 59.855 58.100 -0.291 0.000 1.148 23 Y CB -0.541 37.803 38.460 -0.193 0.000 0.981 23 Y HN 0.215 nan 8.280 nan 0.000 0.507 24 S N 0.383 116.066 115.700 -0.029 0.000 2.399 24 S HA -0.174 4.294 4.470 -0.002 0.000 0.231 24 S C 1.933 176.443 174.600 -0.151 0.000 1.022 24 S CA 1.334 59.510 58.200 -0.041 0.000 0.983 24 S CB -0.291 63.016 63.200 0.178 0.000 0.803 24 S HN 0.463 nan 8.310 nan 0.000 0.480 25 R N 0.749 121.163 120.500 -0.144 0.000 2.096 25 R HA -0.031 4.308 4.340 -0.002 0.000 0.235 25 R C 2.410 178.591 176.300 -0.197 0.000 1.127 25 R CA 1.004 57.028 56.100 -0.127 0.000 0.968 25 R CB -0.185 30.067 30.300 -0.080 0.000 0.861 25 R HN 0.377 nan 8.270 nan 0.000 0.440 26 Q N 0.452 120.054 119.800 -0.329 0.000 2.119 26 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 26 Q C 2.128 177.921 176.000 -0.344 0.000 0.972 26 Q CA 0.909 56.508 55.803 -0.341 0.000 0.847 26 Q CB -0.348 28.128 28.738 -0.438 0.000 0.903 26 Q HN 0.213 nan 8.270 nan 0.000 0.433 27 L N 0.627 121.564 121.223 -0.477 0.000 2.093 27 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 27 L C 2.319 179.090 176.870 -0.165 0.000 1.085 27 L CA 1.826 56.421 54.840 -0.409 0.000 0.755 27 L CB -0.881 40.857 42.059 -0.535 0.000 0.904 27 L HN 0.106 nan 8.230 nan 0.000 0.435 28 S N -1.104 114.519 115.700 -0.129 0.000 2.399 28 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 28 S C 1.982 176.561 174.600 -0.035 0.000 1.022 28 S CA 1.276 59.448 58.200 -0.048 0.000 0.983 28 S CB -0.334 62.842 63.200 -0.039 0.000 0.803 28 S HN 0.519 nan 8.310 nan 0.000 0.480 29 L N 1.177 122.361 121.223 -0.065 0.000 2.156 29 L HA 0.094 4.433 4.340 -0.002 0.000 0.208 29 L C 0.599 177.458 176.870 -0.018 0.000 1.095 29 L CA 0.166 54.980 54.840 -0.043 0.000 0.770 29 L CB -0.287 41.736 42.059 -0.059 0.000 0.914 29 L HN 0.126 nan 8.230 nan 0.000 0.439 30 V N 0.913 120.816 119.914 -0.019 0.000 2.637 30 V HA -0.010 4.109 4.120 -0.002 0.000 0.296 30 V C -0.018 176.157 176.094 0.136 0.000 1.046 30 V CA -0.253 62.073 62.300 0.043 0.000 1.066 30 V CB 0.861 32.681 31.823 -0.004 0.000 0.968 30 V HN 0.120 nan 8.190 nan 0.000 0.483 31 D N 3.642 124.110 120.400 0.113 0.000 2.283 31 D HA 0.156 4.794 4.640 -0.002 0.000 0.248 31 D C 0.842 177.172 176.300 0.051 0.000 1.072 31 D CA -0.402 53.634 54.000 0.060 0.000 0.929 31 D CB 0.905 41.715 40.800 0.016 0.000 1.182 31 D HN 0.408 nan 8.370 nan 0.000 0.433 32 N N 1.020 119.611 118.700 -0.182 0.000 2.137 32 N HA -0.170 4.568 4.740 -0.002 0.000 0.190 32 N C 1.513 176.854 175.510 -0.280 0.000 1.017 32 N CA 1.203 53.931 53.050 -0.536 0.000 0.859 32 N CB -0.263 37.952 38.487 -0.453 0.000 1.002 32 N HN 0.517 nan 8.380 nan 0.000 0.428 33 A N 0.550 123.303 122.820 -0.112 0.000 2.172 33 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 33 A C 1.671 179.270 177.584 0.025 0.000 1.154 33 A CA 1.006 53.014 52.037 -0.048 0.000 0.701 33 A CB -0.250 18.727 19.000 -0.037 0.000 0.789 33 A HN 0.369 nan 8.150 nan 0.000 0.465 34 E N -1.474 118.786 120.200 0.100 0.000 2.472 34 E HA 0.070 4.419 4.350 -0.002 0.000 0.196 34 E C 0.790 177.521 176.600 0.219 0.000 1.033 34 E CA -0.211 56.269 56.400 0.133 0.000 0.886 34 E CB -0.058 29.710 29.700 0.113 0.000 0.944 34 E HN 0.575 nan 8.360 nan 0.000 0.492 35 F N 1.064 120.982 119.950 -0.053 0.000 2.171 35 F HA -0.057 4.469 4.527 -0.001 0.000 0.300 35 F C 2.431 178.199 175.800 -0.052 0.000 1.090 35 F CA 1.365 59.330 58.000 -0.058 0.000 1.293 35 F CB -0.804 38.151 39.000 -0.075 0.000 1.013 35 F HN 0.082 nan 8.300 nan 0.000 0.486 36 G N -0.725 108.158 108.800 0.137 0.000 2.744 36 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.211 36 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.211 36 G C 0.546 175.428 174.900 -0.030 0.000 1.143 36 G CA -0.068 45.056 45.100 0.039 0.000 0.788 36 G HN 0.288 nan 8.290 nan 0.000 0.534 37 E N 0.444 120.631 120.200 -0.023 0.000 2.345 37 E HA 0.195 4.544 4.350 -0.002 0.000 0.259 37 E C -0.261 176.294 176.600 -0.074 0.000 1.117 37 E CA -0.718 55.625 56.400 -0.095 0.000 0.913 37 E CB 0.559 30.250 29.700 -0.015 0.000 1.057 37 E HN 0.274 nan 8.360 nan 0.000 0.432 38 H N 0.702 119.809 119.070 0.062 0.000 2.897 38 H HA -0.000 4.560 4.556 0.007 0.000 0.347 38 H C 0.540 175.908 175.328 0.067 0.000 1.068 38 H CA 0.131 56.221 56.048 0.069 0.000 1.426 38 H CB 0.647 30.444 29.762 0.057 0.000 1.410 38 H HN 0.492 nan 8.280 nan 0.000 0.597 39 S N 1.853 117.685 115.700 0.220 0.000 2.666 39 S HA 0.217 4.686 4.470 -0.002 0.000 0.279 39 S C 1.401 176.095 174.600 0.156 0.000 1.149 39 S CA -0.913 57.381 58.200 0.157 0.000 1.020 39 S CB 0.588 63.896 63.200 0.181 0.000 1.127 39 S HN 0.575 nan 8.310 nan 0.000 0.537 40 L N -0.369 120.936 121.223 0.136 0.000 2.610 40 L HA 0.274 4.612 4.340 -0.002 0.000 0.232 40 L C -0.155 176.782 176.870 0.111 0.000 1.149 40 L CA 0.275 55.187 54.840 0.120 0.000 0.872 40 L CB -0.472 41.663 42.059 0.127 0.000 0.992 40 L HN 0.427 nan 8.230 nan 0.000 0.447 41 L N 0.713 122.013 121.223 0.129 0.000 2.257 41 L HA 0.213 4.552 4.340 -0.002 0.000 0.290 41 L C 0.548 177.434 176.870 0.025 0.000 1.044 41 L CA -0.312 54.568 54.840 0.065 0.000 0.810 41 L CB 1.239 43.336 42.059 0.063 0.000 1.193 41 L HN 0.054 nan 8.230 nan 0.000 0.425 42 E N 2.465 122.641 120.200 -0.040 0.000 2.529 42 E HA 0.071 4.420 4.350 -0.002 0.000 0.259 42 E C 1.113 177.662 176.600 -0.085 0.000 0.966 42 E CA 1.069 57.431 56.400 -0.064 0.000 0.937 42 E CB 0.421 30.073 29.700 -0.080 0.000 0.923 42 E HN 0.835 nan 8.360 nan 0.000 0.468 43 G N 3.728 112.517 108.800 -0.019 0.000 2.199 43 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.254 43 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.254 43 G C -0.712 174.260 174.900 0.120 0.000 0.982 43 G CA 0.123 45.227 45.100 0.007 0.000 0.632 43 G HN 0.466 nan 8.290 nan 0.000 0.529 44 W N 2.043 123.265 121.300 -0.129 0.000 2.600 44 W HA 0.675 5.336 4.660 0.001 0.000 0.325 44 W C 0.917 177.440 176.519 0.007 0.000 1.034 44 W CA -0.559 56.671 57.345 -0.192 0.000 1.226 44 W CB 1.009 30.419 29.460 -0.082 0.000 1.379 44 W HN 0.430 nan 8.180 nan 0.000 0.466 45 T N -0.205 114.502 114.554 0.254 0.000 2.788 45 T HA 0.336 4.685 4.350 -0.002 0.000 0.280 45 T C 1.322 176.109 174.700 0.145 0.000 0.984 45 T CA -0.365 61.865 62.100 0.217 0.000 0.972 45 T CB 1.214 70.209 68.868 0.212 0.000 1.039 45 T HN 0.480 nan 8.240 nan 0.000 0.530 46 R N 0.126 120.644 120.500 0.030 0.000 2.096 46 R HA -0.073 4.265 4.340 -0.002 0.000 0.235 46 R C 2.883 179.053 176.300 -0.216 0.000 1.127 46 R CA 1.444 57.477 56.100 -0.111 0.000 0.968 46 R CB -0.685 29.478 30.300 -0.230 0.000 0.861 46 R HN 0.644 nan 8.270 nan 0.000 0.440 47 S N -0.030 115.577 115.700 -0.155 0.000 2.370 47 S HA -0.168 4.301 4.470 -0.002 0.000 0.226 47 S C 1.578 176.007 174.600 -0.285 0.000 1.033 47 S CA 1.432 59.518 58.200 -0.190 0.000 1.011 47 S CB -0.280 62.853 63.200 -0.112 0.000 0.852 47 S HN 0.468 nan 8.310 nan 0.000 0.457 48 H N 0.529 119.395 119.070 -0.341 0.000 2.321 48 H HA -0.005 4.551 4.556 0.001 0.000 0.300 48 H C 2.069 176.895 175.328 -0.836 0.000 1.087 48 H CA 1.456 57.094 56.048 -0.683 0.000 1.319 48 H CB -0.379 28.747 29.762 -1.061 0.000 1.379 48 H HN 0.185 nan 8.280 nan 0.000 0.501 49 L N 0.447 121.443 121.223 -0.378 0.000 2.017 49 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 49 L C 1.951 178.709 176.870 -0.186 0.000 1.073 49 L CA 1.477 56.204 54.840 -0.188 0.000 0.745 49 L CB -0.561 41.536 42.059 0.063 0.000 0.894 49 L HN 0.281 nan 8.230 nan 0.000 0.432 50 I N -0.344 120.098 120.570 -0.212 0.000 2.226 50 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 50 I C 2.588 178.587 176.117 -0.198 0.000 1.100 50 I CA 1.187 62.372 61.300 -0.192 0.000 1.374 50 I CB -0.666 37.145 38.000 -0.315 0.000 1.057 50 I HN 0.378 nan 8.210 nan 0.000 0.413 51 A N 0.250 122.930 122.820 -0.234 0.000 1.877 51 A HA -0.307 4.012 4.320 -0.002 0.000 0.216 51 A C 2.239 179.693 177.584 -0.217 0.000 1.186 51 A CA 2.148 54.018 52.037 -0.278 0.000 0.620 51 A CB -0.977 17.941 19.000 -0.137 0.000 0.822 51 A HN 0.540 nan 8.150 nan 0.000 0.443 52 H N 0.237 119.185 119.070 -0.204 0.000 2.319 52 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 52 H C 1.772 177.093 175.328 -0.012 0.000 1.097 52 H CA 2.149 58.172 56.048 -0.040 0.000 1.285 52 H CB -0.617 29.067 29.762 -0.129 0.000 1.368 52 H HN 0.110 nan 8.280 nan 0.000 0.495 53 V N 0.802 120.503 119.914 -0.355 0.000 2.392 53 V HA -0.263 3.855 4.120 -0.002 0.000 0.249 53 V C 2.807 178.756 176.094 -0.241 0.000 1.059 53 V CA 1.755 63.808 62.300 -0.412 0.000 1.051 53 V CB -1.367 30.174 31.823 -0.469 0.000 0.658 53 V HN 0.710 nan 8.190 nan 0.000 0.455 54 A N -1.041 121.653 122.820 -0.211 0.000 1.873 54 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 54 A C 2.047 179.529 177.584 -0.170 0.000 1.186 54 A CA 1.569 53.478 52.037 -0.213 0.000 0.616 54 A CB -0.705 18.103 19.000 -0.320 0.000 0.823 54 A HN 0.539 nan 8.150 nan 0.000 0.442 55 Y N 0.705 121.029 120.300 0.041 0.000 2.352 55 Y HA -0.156 4.392 4.550 -0.003 0.000 0.292 55 Y C 2.399 178.379 175.900 0.133 0.000 1.136 55 Y CA 0.781 58.954 58.100 0.122 0.000 1.227 55 Y CB -0.591 38.002 38.460 0.221 0.000 0.991 55 Y HN 0.513 nan 8.280 nan 0.000 0.545 56 N N 0.525 119.339 118.700 0.189 0.000 2.171 56 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 56 N C 1.988 177.496 175.510 -0.004 0.000 1.021 56 N CA 1.150 54.273 53.050 0.122 0.000 0.854 56 N CB -0.071 38.397 38.487 -0.031 0.000 0.994 56 N HN 0.318 nan 8.380 nan 0.000 0.426 57 A N 1.605 124.385 122.820 -0.068 0.000 1.908 57 A HA -0.081 4.237 4.320 -0.002 0.000 0.218 57 A C 2.366 179.869 177.584 -0.136 0.000 1.181 57 A CA 0.998 52.953 52.037 -0.136 0.000 0.627 57 A CB -0.678 18.215 19.000 -0.179 0.000 0.818 57 A HN 0.371 nan 8.150 nan 0.000 0.445 58 I N -0.322 120.205 120.570 -0.071 0.000 2.226 58 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 58 I C 2.945 179.002 176.117 -0.101 0.000 1.100 58 I CA 1.028 62.292 61.300 -0.059 0.000 1.374 58 I CB -0.307 37.723 38.000 0.050 0.000 1.057 58 I HN 0.365 nan 8.210 nan 0.000 0.413 59 A N 0.771 123.507 122.820 -0.141 0.000 1.933 59 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 59 A C 2.272 179.757 177.584 -0.165 0.000 1.175 59 A CA 1.324 53.174 52.037 -0.313 0.000 0.628 59 A CB -0.733 17.855 19.000 -0.687 0.000 0.814 59 A HN 0.402 nan 8.150 nan 0.000 0.444 60 L N -1.122 120.041 121.223 -0.100 0.000 2.217 60 L HA -0.176 4.162 4.340 -0.002 0.000 0.211 60 L C 2.551 179.380 176.870 -0.068 0.000 1.107 60 L CA 0.660 55.478 54.840 -0.035 0.000 0.783 60 L CB -0.609 41.450 42.059 0.001 0.000 0.919 60 L HN 0.468 nan 8.230 nan 0.000 0.442 61 C N 0.029 119.248 119.300 -0.134 0.000 2.425 61 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 61 C C 2.634 177.601 174.990 -0.038 0.000 1.280 61 C CA 0.605 59.541 59.018 -0.137 0.000 1.744 61 C CB -1.046 26.599 27.740 -0.157 0.000 1.989 61 C HN 0.584 nan 8.230 nan 0.000 0.491 62 N N 1.151 119.834 118.700 -0.028 0.000 2.104 62 N HA -0.073 4.666 4.740 -0.002 0.000 0.190 62 N C 1.620 177.228 175.510 0.164 0.000 1.024 62 N CA 1.222 54.296 53.050 0.040 0.000 0.853 62 N CB -0.586 37.897 38.487 -0.007 0.000 1.008 62 N HN 0.496 nan 8.380 nan 0.000 0.424 63 L N 0.094 121.399 121.223 0.135 0.000 2.083 63 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 63 L C 2.074 178.995 176.870 0.085 0.000 1.083 63 L CA 0.784 55.722 54.840 0.163 0.000 0.752 63 L CB -0.327 41.785 42.059 0.088 0.000 0.899 63 L HN 0.136 nan 8.230 nan 0.000 0.433 64 M N -1.194 118.435 119.600 0.049 0.000 2.254 64 M HA -0.171 4.307 4.480 -0.002 0.000 0.265 64 M C 2.260 178.546 176.300 -0.023 0.000 1.066 64 M CA 1.525 56.811 55.300 -0.024 0.000 1.123 64 M CB -1.441 31.128 32.600 -0.052 0.000 1.388 64 M HN 0.320 nan 8.290 nan 0.000 0.425 65 H N -1.161 117.894 119.070 -0.026 0.000 2.357 65 H HA -0.212 4.343 4.556 -0.002 0.000 0.301 65 H C 2.030 177.381 175.328 0.038 0.000 1.082 65 H CA 1.666 57.703 56.048 -0.018 0.000 1.342 65 H CB -0.228 29.524 29.762 -0.016 0.000 1.389 65 H HN 0.456 nan 8.280 nan 0.000 0.511 66 W N 2.206 123.455 121.300 -0.085 0.000 2.335 66 W HA -0.157 4.501 4.660 -0.003 0.000 0.311 66 W C 2.516 178.785 176.519 -0.416 0.000 1.213 66 W CA 2.328 59.572 57.345 -0.169 0.000 1.274 66 W CB -1.041 28.381 29.460 -0.063 0.000 1.148 66 W HN 0.275 nan 8.180 nan 0.000 0.498 67 A N 0.666 123.348 122.820 -0.230 0.000 1.877 67 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 67 A C 1.825 179.175 177.584 -0.391 0.000 1.186 67 A CA 2.096 53.832 52.037 -0.502 0.000 0.620 67 A CB -1.107 17.725 19.000 -0.280 0.000 0.822 67 A HN 0.480 nan 8.150 nan 0.000 0.443 68 N N -1.014 117.518 118.700 -0.279 0.000 2.409 68 N HA -0.057 4.682 4.740 -0.002 0.000 0.179 68 N C 1.586 176.963 175.510 -0.222 0.000 1.032 68 N CA 1.596 54.508 53.050 -0.231 0.000 0.898 68 N CB -0.014 38.346 38.487 -0.212 0.000 0.971 68 N HN 0.677 nan 8.380 nan 0.000 0.441 69 T N -4.675 109.701 114.554 -0.297 0.000 2.990 69 T HA 0.311 4.660 4.350 -0.002 0.000 0.250 69 T C 1.572 176.202 174.700 -0.116 0.000 1.041 69 T CA 0.447 62.401 62.100 -0.245 0.000 1.010 69 T CB 0.422 69.033 68.868 -0.428 0.000 1.003 69 T HN 0.172 nan 8.240 nan 0.000 0.499 70 G N 1.604 110.340 108.800 -0.107 0.000 2.179 70 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 70 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 70 G C -0.253 174.725 174.900 0.130 0.000 0.977 70 G CA 0.160 45.304 45.100 0.074 0.000 0.641 70 G HN 0.673 nan 8.290 nan 0.000 0.533 71 E N 0.906 121.109 120.200 0.005 0.000 2.109 71 E HA 0.352 4.701 4.350 -0.002 0.000 0.278 71 E C 0.198 176.570 176.600 -0.381 0.000 0.954 71 E CA -0.610 55.730 56.400 -0.100 0.000 0.779 71 E CB 1.306 30.976 29.700 -0.050 0.000 1.093 71 E HN 0.501 nan 8.360 nan 0.000 0.401 72 E N 2.873 122.621 120.200 -0.754 0.000 2.729 72 E HA -0.061 4.287 4.350 -0.002 0.000 0.246 72 E C -0.907 175.144 176.600 -0.915 0.000 0.984 72 E CA 0.656 56.085 56.400 -1.619 0.000 0.951 72 E CB 0.334 29.361 29.700 -1.122 0.000 0.914 72 E HN 0.259 nan 8.360 nan 0.000 0.509 73 T N 8.050 122.129 114.554 -0.792 0.000 3.103 73 T HA 0.268 4.617 4.350 -0.002 0.000 0.352 73 T C -2.493 172.207 174.700 -0.001 0.000 1.048 73 T CA -1.133 60.843 62.100 -0.207 0.000 1.175 73 T CB 1.242 70.135 68.868 0.042 0.000 1.029 73 T HN 0.441 nan 8.240 nan 0.000 0.498 74 P HA 0.140 nan 4.420 nan 0.000 0.269 74 P C 0.969 178.311 177.300 0.070 0.000 1.217 74 P CA -0.328 62.840 63.100 0.114 0.000 0.783 74 P CB 0.916 32.648 31.700 0.052 0.000 0.898 75 M N 0.497 120.132 119.600 0.058 0.000 2.080 75 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 75 M C 0.245 176.254 176.300 -0.486 0.000 1.068 75 M CA 2.247 57.422 55.300 -0.208 0.000 1.109 75 M CB -0.384 32.102 32.600 -0.191 0.000 1.342 75 M HN 0.353 nan 8.290 nan 0.000 0.405 76 Y N -2.571 117.773 120.300 0.072 0.000 2.545 76 Y HA 0.260 4.809 4.550 -0.001 0.000 0.348 76 Y C 0.722 176.633 175.900 0.018 0.000 1.002 76 Y CA -1.014 57.108 58.100 0.038 0.000 1.039 76 Y CB 1.041 39.524 38.460 0.038 0.000 1.271 76 Y HN -0.348 nan 8.280 nan 0.000 0.467 77 V N 0.584 120.591 119.914 0.155 0.000 2.407 77 V HA -0.133 3.985 4.120 -0.002 0.000 0.248 77 V C 0.507 176.645 176.094 0.073 0.000 1.055 77 V CA 1.948 64.290 62.300 0.070 0.000 1.049 77 V CB -0.489 31.353 31.823 0.031 0.000 0.662 77 V HN 0.822 nan 8.190 nan 0.000 0.455 78 S N -3.754 112.001 115.700 0.092 0.000 2.615 78 S HA 0.390 4.859 4.470 -0.002 0.000 0.268 78 S C -2.676 171.939 174.600 0.025 0.000 1.146 78 S CA -0.739 57.494 58.200 0.055 0.000 0.818 78 S CB 1.285 64.498 63.200 0.021 0.000 1.111 78 S HN -0.073 nan 8.310 nan 0.000 0.465 79 P HA 0.002 nan 4.420 nan 0.000 0.216 79 P C 0.997 178.257 177.300 -0.066 0.000 1.153 79 P CA 1.368 64.438 63.100 -0.051 0.000 0.848 79 P CB 0.020 31.703 31.700 -0.028 0.000 0.787 80 E N -0.245 119.933 120.200 -0.037 0.000 2.051 80 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 80 E C 2.145 178.716 176.600 -0.049 0.000 0.991 80 E CA 1.601 57.980 56.400 -0.035 0.000 0.799 80 E CB -1.225 28.462 29.700 -0.021 0.000 0.748 80 E HN 0.122 nan 8.360 nan 0.000 0.449 81 A N 0.943 123.738 122.820 -0.042 0.000 1.933 81 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 81 A C 2.151 179.680 177.584 -0.091 0.000 1.175 81 A CA 1.783 53.790 52.037 -0.049 0.000 0.628 81 A CB -0.493 18.500 19.000 -0.011 0.000 0.814 81 A HN 0.153 nan 8.150 nan 0.000 0.444 82 R N -0.261 120.156 120.500 -0.138 0.000 2.073 82 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 82 R C 1.728 177.906 176.300 -0.203 0.000 1.134 82 R CA 1.850 57.770 56.100 -0.301 0.000 0.952 82 R CB -0.356 29.543 30.300 -0.668 0.000 0.850 82 R HN 0.509 nan 8.270 nan 0.000 0.433 83 N N 0.860 119.483 118.700 -0.128 0.000 2.142 83 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 83 N C 1.544 177.037 175.510 -0.028 0.000 1.023 83 N CA 1.500 54.524 53.050 -0.044 0.000 0.852 83 N CB -0.215 38.263 38.487 -0.015 0.000 0.998 83 N HN 0.415 nan 8.380 nan 0.000 0.424 84 E N 0.682 120.852 120.200 -0.049 0.000 2.110 84 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 84 E C 1.842 178.410 176.600 -0.052 0.000 0.988 84 E CA 1.095 57.475 56.400 -0.033 0.000 0.804 84 E CB -0.031 29.644 29.700 -0.043 0.000 0.745 84 E HN 0.647 nan 8.360 nan 0.000 0.458 85 E N 0.761 120.865 120.200 -0.160 0.000 2.152 85 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 85 E C 2.045 178.508 176.600 -0.228 0.000 0.983 85 E CA 0.712 56.934 56.400 -0.296 0.000 0.818 85 E CB -0.261 29.046 29.700 -0.655 0.000 0.758 85 E HN 0.251 nan 8.360 nan 0.000 0.467 86 I N 1.751 122.237 120.570 -0.139 0.000 2.315 86 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 86 I C 2.686 178.807 176.117 0.005 0.000 1.117 86 I CA 1.014 62.341 61.300 0.045 0.000 1.404 86 I CB -0.313 37.696 38.000 0.014 0.000 1.071 86 I HN 0.236 nan 8.210 nan 0.000 0.419 87 A N 0.270 123.107 122.820 0.029 0.000 1.902 87 A HA -0.291 4.027 4.320 -0.002 0.000 0.217 87 A C 2.281 179.869 177.584 0.008 0.000 1.181 87 A CA 1.658 53.715 52.037 0.033 0.000 0.623 87 A CB -1.008 18.038 19.000 0.077 0.000 0.818 87 A HN 0.514 nan 8.150 nan 0.000 0.443 88 Y N 0.718 120.989 120.300 -0.048 0.000 2.114 88 Y HA -0.035 4.514 4.550 -0.002 0.000 0.284 88 Y C 2.499 178.396 175.900 -0.006 0.000 1.143 88 Y CA 1.587 59.670 58.100 -0.027 0.000 1.135 88 Y CB -0.905 37.542 38.460 -0.021 0.000 0.980 88 Y HN 0.218 nan 8.280 nan 0.000 0.499 89 G N -0.710 108.137 108.800 0.078 0.000 2.469 89 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.220 89 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.220 89 G C 1.805 176.588 174.900 -0.195 0.000 1.136 89 G CA 1.472 46.580 45.100 0.013 0.000 0.759 89 G HN 0.556 nan 8.290 nan 0.000 0.562 90 S N 0.566 116.093 115.700 -0.289 0.000 2.469 90 S HA -0.131 4.337 4.470 -0.002 0.000 0.238 90 S C 2.198 176.596 174.600 -0.336 0.000 0.998 90 S CA 1.979 59.894 58.200 -0.474 0.000 0.957 90 S CB -0.669 61.860 63.200 -1.118 0.000 0.764 90 S HN 0.559 nan 8.310 nan 0.000 0.514 91 T N -0.288 114.086 114.554 -0.301 0.000 3.057 91 T HA 0.347 4.696 4.350 -0.002 0.000 0.254 91 T C 0.723 175.286 174.700 -0.229 0.000 1.094 91 T CA -0.381 61.576 62.100 -0.239 0.000 1.088 91 T CB -0.612 68.117 68.868 -0.231 0.000 0.934 91 T HN 0.359 nan 8.240 nan 0.000 0.497 92 L N 3.550 124.611 121.223 -0.270 0.000 2.483 92 L HA 0.224 4.563 4.340 -0.002 0.000 0.275 92 L C 0.993 177.789 176.870 -0.123 0.000 1.220 92 L CA -0.736 53.980 54.840 -0.207 0.000 0.833 92 L CB 0.085 42.028 42.059 -0.193 0.000 1.102 92 L HN 0.462 nan 8.230 nan 0.000 0.490 93 N N 1.861 120.495 118.700 -0.110 0.000 2.453 93 N HA 0.060 4.799 4.740 -0.002 0.000 0.253 93 N C -2.286 173.147 175.510 -0.127 0.000 1.252 93 N CA -1.245 51.736 53.050 -0.115 0.000 0.917 93 N CB 0.707 39.129 38.487 -0.110 0.000 1.117 93 N HN 0.258 nan 8.380 nan 0.000 0.442 94 P HA -0.164 nan 4.420 nan 0.000 0.216 94 P C 0.609 177.751 177.300 -0.263 0.000 1.157 94 P CA 1.554 64.357 63.100 -0.496 0.000 0.880 94 P CB 0.164 31.287 31.700 -0.962 0.000 0.791 95 D N -1.301 118.976 120.400 -0.204 0.000 2.178 95 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 95 D C 1.950 178.222 176.300 -0.046 0.000 0.980 95 D CA 1.354 55.290 54.000 -0.108 0.000 0.842 95 D CB -0.670 40.071 40.800 -0.099 0.000 0.948 95 D HN 0.083 nan 8.370 nan 0.000 0.472 96 A N 0.429 123.219 122.820 -0.050 0.000 1.930 96 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 96 A C 2.330 179.915 177.584 0.002 0.000 1.175 96 A CA 0.719 52.739 52.037 -0.028 0.000 0.627 96 A CB -0.597 18.377 19.000 -0.043 0.000 0.815 96 A HN 0.201 nan 8.150 nan 0.000 0.443 97 L N -1.204 120.038 121.223 0.030 0.000 2.109 97 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 97 L C 2.825 179.767 176.870 0.120 0.000 1.086 97 L CA 1.087 55.971 54.840 0.072 0.000 0.760 97 L CB -0.421 41.733 42.059 0.158 0.000 0.910 97 L HN 0.355 nan 8.230 nan 0.000 0.437 98 R N -0.151 120.437 120.500 0.147 0.000 2.092 98 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 98 R C 2.035 178.409 176.300 0.123 0.000 1.119 98 R CA 1.183 57.379 56.100 0.160 0.000 0.970 98 R CB -0.306 30.067 30.300 0.121 0.000 0.864 98 R HN 0.420 nan 8.270 nan 0.000 0.440 99 N N 0.922 119.661 118.700 0.064 0.000 2.188 99 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 99 N C 1.744 177.284 175.510 0.049 0.000 1.018 99 N CA 0.799 53.872 53.050 0.038 0.000 0.858 99 N CB -0.200 38.286 38.487 -0.000 0.000 0.989 99 N HN 0.102 nan 8.380 nan 0.000 0.426 100 L N 1.030 122.278 121.223 0.041 0.000 2.046 100 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 100 L C 2.306 179.187 176.870 0.019 0.000 1.077 100 L CA 1.866 56.719 54.840 0.022 0.000 0.747 100 L CB -1.115 40.921 42.059 -0.038 0.000 0.896 100 L HN 0.215 nan 8.230 nan 0.000 0.432 101 H N -0.267 118.783 119.070 -0.034 0.000 2.290 101 H HA -0.208 4.347 4.556 -0.001 0.000 0.298 101 H C 2.230 177.554 175.328 -0.006 0.000 1.087 101 H CA 2.311 58.340 56.048 -0.031 0.000 1.291 101 H CB -0.200 29.577 29.762 0.024 0.000 1.369 101 H HN 0.598 nan 8.280 nan 0.000 0.492 102 E N -1.298 118.811 120.200 -0.152 0.000 2.058 102 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 102 E C 2.093 178.622 176.600 -0.118 0.000 0.997 102 E CA 1.435 57.730 56.400 -0.175 0.000 0.801 102 E CB -0.227 29.467 29.700 -0.009 0.000 0.746 102 E HN 0.651 nan 8.360 nan 0.000 0.450 103 H N 0.020 119.011 119.070 -0.130 0.000 2.357 103 H HA -0.046 4.508 4.556 -0.002 0.000 0.301 103 H C 2.252 177.500 175.328 -0.134 0.000 1.082 103 H CA 2.086 58.070 56.048 -0.107 0.000 1.342 103 H CB -0.200 29.521 29.762 -0.069 0.000 1.389 103 H HN 0.209 nan 8.280 nan 0.000 0.511 104 S N -0.860 114.740 115.700 -0.168 0.000 2.382 104 S HA -0.128 4.341 4.470 -0.002 0.000 0.228 104 S C 2.309 176.736 174.600 -0.289 0.000 1.027 104 S CA 1.196 59.259 58.200 -0.227 0.000 0.991 104 S CB -0.892 62.214 63.200 -0.157 0.000 0.823 104 S HN 0.199 nan 8.310 nan 0.000 0.469 105 V N 2.612 122.337 119.914 -0.314 0.000 2.295 105 V HA -0.122 3.996 4.120 -0.002 0.000 0.246 105 V C 3.167 179.109 176.094 -0.253 0.000 1.049 105 V CA 1.762 63.883 62.300 -0.299 0.000 1.024 105 V CB -1.472 30.138 31.823 -0.356 0.000 0.648 105 V HN 0.670 nan 8.190 nan 0.000 0.447 106 A N -0.271 122.405 122.820 -0.240 0.000 1.908 106 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 106 A C 2.316 179.754 177.584 -0.242 0.000 1.181 106 A CA 1.531 53.451 52.037 -0.195 0.000 0.627 106 A CB -0.443 18.463 19.000 -0.157 0.000 0.818 106 A HN 0.417 nan 8.150 nan 0.000 0.445 107 R N -1.031 119.256 120.500 -0.355 0.000 2.092 107 R HA -0.051 4.288 4.340 -0.002 0.000 0.231 107 R C 2.022 178.138 176.300 -0.308 0.000 1.119 107 R CA 1.242 57.143 56.100 -0.330 0.000 0.970 107 R CB -1.122 28.940 30.300 -0.396 0.000 0.864 107 R HN 0.549 nan 8.270 nan 0.000 0.440 108 L N 1.468 122.460 121.223 -0.385 0.000 2.093 108 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 108 L C 1.626 178.105 176.870 -0.652 0.000 1.085 108 L CA 1.925 56.405 54.840 -0.599 0.000 0.755 108 L CB -0.692 40.939 42.059 -0.714 0.000 0.904 108 L HN 0.020 nan 8.230 nan 0.000 0.435 109 D N -1.240 118.956 120.400 -0.341 0.000 2.117 109 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 109 D C 2.153 178.476 176.300 0.038 0.000 0.987 109 D CA 1.389 55.375 54.000 -0.024 0.000 0.829 109 D CB 0.092 40.924 40.800 0.053 0.000 0.961 109 D HN 0.202 nan 8.370 nan 0.000 0.460 110 V N 0.650 120.532 119.914 -0.054 0.000 2.343 110 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 110 V C 2.511 178.598 176.094 -0.011 0.000 1.051 110 V CA 1.755 64.045 62.300 -0.017 0.000 1.036 110 V CB -0.901 30.889 31.823 -0.055 0.000 0.654 110 V HN 0.323 nan 8.190 nan 0.000 0.451 111 A N -0.631 122.126 122.820 -0.105 0.000 1.908 111 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 111 A C 2.000 179.590 177.584 0.010 0.000 1.181 111 A CA 2.087 54.057 52.037 -0.111 0.000 0.627 111 A CB -0.713 18.145 19.000 -0.237 0.000 0.818 111 A HN 0.651 nan 8.150 nan 0.000 0.445 112 W N -0.035 121.276 121.300 0.018 0.000 2.381 112 W HA -0.035 4.623 4.660 -0.003 0.000 0.301 112 W C 2.543 179.169 176.519 0.178 0.000 1.205 112 W CA 1.031 58.449 57.345 0.123 0.000 1.285 112 W CB -0.849 28.790 29.460 0.298 0.000 1.133 112 W HN 0.378 nan 8.180 nan 0.000 0.521 113 R N 0.245 120.964 120.500 0.365 0.000 2.120 113 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 113 R C 1.435 177.837 176.300 0.170 0.000 1.123 113 R CA 1.348 57.600 56.100 0.252 0.000 0.975 113 R CB -0.436 29.967 30.300 0.171 0.000 0.866 113 R HN 0.328 nan 8.270 nan 0.000 0.446 114 E N 0.048 120.309 120.200 0.102 0.000 2.465 114 E HA 0.053 4.402 4.350 -0.002 0.000 0.191 114 E C -0.249 176.342 176.600 -0.014 0.000 1.053 114 E CA -0.015 56.411 56.400 0.042 0.000 0.869 114 E CB 0.578 30.287 29.700 0.015 0.000 0.977 114 E HN 0.079 nan 8.360 nan 0.000 0.483 115 T N 2.093 116.611 114.554 -0.060 0.000 2.851 115 T HA 0.093 4.441 4.350 -0.002 0.000 0.298 115 T C 0.433 175.022 174.700 -0.186 0.000 0.977 115 T CA -0.310 61.613 62.100 -0.295 0.000 1.126 115 T CB 1.012 69.363 68.868 -0.861 0.000 0.916 115 T HN 0.128 nan 8.240 nan 0.000 0.529 116 S N 2.247 117.848 115.700 -0.164 0.000 2.603 116 S HA 0.163 4.632 4.470 -0.002 0.000 0.268 116 S C 1.356 175.989 174.600 0.055 0.000 1.317 116 S CA -0.762 57.423 58.200 -0.024 0.000 1.012 116 S CB 0.988 64.177 63.200 -0.019 0.000 0.926 116 S HN 0.814 nan 8.310 nan 0.000 0.539 117 E N 1.023 121.324 120.200 0.168 0.000 2.070 117 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 117 E C 1.014 177.744 176.600 0.216 0.000 1.004 117 E CA 2.132 58.688 56.400 0.260 0.000 0.805 117 E CB -0.294 29.500 29.700 0.155 0.000 0.744 117 E HN 0.753 nan 8.360 nan 0.000 0.451 118 D N 0.053 120.524 120.400 0.118 0.000 2.144 118 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 118 D C 1.855 178.217 176.300 0.104 0.000 0.984 118 D CA 1.363 55.423 54.000 0.100 0.000 0.834 118 D CB -0.486 40.355 40.800 0.069 0.000 0.955 118 D HN 0.360 nan 8.370 nan 0.000 0.465 119 A N 0.248 123.089 122.820 0.036 0.000 1.978 119 A HA -0.167 4.151 4.320 -0.002 0.000 0.220 119 A C 2.071 179.649 177.584 -0.009 0.000 1.170 119 A CA 0.978 52.995 52.037 -0.033 0.000 0.636 119 A CB -1.248 17.634 19.000 -0.197 0.000 0.810 119 A HN 0.319 nan 8.150 nan 0.000 0.448 120 W N 0.790 122.123 121.300 0.055 0.000 2.364 120 W HA -0.166 4.492 4.660 -0.003 0.000 0.281 120 W C 2.403 178.945 176.519 0.039 0.000 1.219 120 W CA 1.338 58.710 57.345 0.045 0.000 1.220 120 W CB 0.046 29.521 29.460 0.024 0.000 1.127 120 W HN 0.508 nan 8.180 nan 0.000 0.556 121 S N -1.921 113.927 115.700 0.248 0.000 2.540 121 S HA 0.034 4.503 4.470 -0.002 0.000 0.218 121 S C 0.484 175.135 174.600 0.085 0.000 0.977 121 S CA -0.391 57.895 58.200 0.143 0.000 0.918 121 S CB -0.554 62.703 63.200 0.096 0.000 0.806 121 S HN 0.175 nan 8.310 nan 0.000 0.496 122 H N 3.048 122.115 119.070 -0.005 0.000 2.964 122 H HA 0.190 4.744 4.556 -0.002 0.000 0.328 122 H C -0.194 175.050 175.328 -0.141 0.000 1.030 122 H CA 0.628 56.635 56.048 -0.069 0.000 1.445 122 H CB 0.416 30.120 29.762 -0.097 0.000 1.449 122 H HN 0.461 nan 8.280 nan 0.000 0.581 123 E N 3.955 124.041 120.200 -0.191 0.000 2.316 123 E HA 0.249 4.598 4.350 -0.002 0.000 0.275 123 E C -0.052 176.372 176.600 -0.293 0.000 1.029 123 E CA -0.384 55.924 56.400 -0.154 0.000 0.871 123 E CB 1.349 30.965 29.700 -0.140 0.000 1.022 123 E HN 0.430 nan 8.360 nan 0.000 0.418 124 V N 0.418 120.075 119.914 -0.429 0.000 3.167 124 V HA 0.605 4.724 4.120 -0.002 0.000 0.310 124 V C -1.120 174.728 176.094 -0.411 0.000 1.207 124 V CA -1.233 60.497 62.300 -0.949 0.000 1.059 124 V CB 1.739 33.032 31.823 -0.882 0.000 1.079 124 V HN 0.436 nan 8.190 nan 0.000 0.446 125 L N 2.213 123.276 121.223 -0.267 0.000 2.329 125 L HA 0.793 5.132 4.340 -0.002 0.000 0.279 125 L C 0.600 177.548 176.870 0.129 0.000 1.014 125 L CA 0.439 55.328 54.840 0.082 0.000 0.814 125 L CB 1.929 44.157 42.059 0.283 0.000 1.257 125 L HN 1.214 nan 8.230 nan 0.000 0.424 126 T N 1.165 115.789 114.554 0.116 0.000 2.816 126 T HA 0.483 4.832 4.350 -0.002 0.000 0.282 126 T C 1.193 175.989 174.700 0.160 0.000 0.993 126 T CA -0.056 62.125 62.100 0.135 0.000 0.994 126 T CB 1.121 70.065 68.868 0.128 0.000 1.025 126 T HN 0.713 nan 8.240 nan 0.000 0.529 127 A N 0.180 123.108 122.820 0.181 0.000 2.067 127 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 127 A C 2.214 179.885 177.584 0.145 0.000 1.158 127 A CA 0.779 52.941 52.037 0.209 0.000 0.661 127 A CB -0.660 18.526 19.000 0.309 0.000 0.801 127 A HN 0.754 nan 8.150 nan 0.000 0.452 128 Q N -1.330 118.543 119.800 0.121 0.000 2.365 128 Q HA 0.174 4.513 4.340 -0.002 0.000 0.203 128 Q C 1.112 177.168 176.000 0.094 0.000 0.929 128 Q CA 0.697 56.555 55.803 0.092 0.000 0.948 128 Q CB 0.181 28.968 28.738 0.080 0.000 1.043 128 Q HN 0.937 nan 8.270 nan 0.000 0.505 129 G N 1.468 110.333 108.800 0.107 0.000 2.141 129 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.242 129 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.242 129 G C 0.028 174.985 174.900 0.094 0.000 0.982 129 G CA -0.140 45.021 45.100 0.101 0.000 0.662 129 G HN 0.265 nan 8.290 nan 0.000 0.527 130 R N 0.422 120.979 120.500 0.095 0.000 2.357 130 R HA 0.507 4.845 4.340 -0.002 0.000 0.296 130 R C -0.263 176.077 176.300 0.067 0.000 1.052 130 R CA -0.067 56.082 56.100 0.081 0.000 0.988 130 R CB 0.825 31.179 30.300 0.090 0.000 1.025 130 R HN 0.118 nan 8.270 nan 0.000 0.469 131 T N 3.335 117.918 114.554 0.049 0.000 2.738 131 T HA 0.338 4.687 4.350 -0.002 0.000 0.298 131 T C -0.120 174.584 174.700 0.006 0.000 0.962 131 T CA -0.556 61.559 62.100 0.025 0.000 0.972 131 T CB 0.502 69.387 68.868 0.028 0.000 0.928 131 T HN 0.441 nan 8.240 nan 0.000 0.474 132 V N 2.085 121.993 119.914 -0.009 0.000 3.130 132 V HA 0.854 4.973 4.120 -0.002 0.000 0.310 132 V C -2.887 173.199 176.094 -0.013 0.000 1.158 132 V CA -3.106 59.194 62.300 0.000 0.000 1.029 132 V CB 2.230 34.079 31.823 0.044 0.000 1.057 132 V HN 0.435 nan 8.190 nan 0.000 0.436 133 P HA 0.272 nan 4.420 nan 0.000 0.274 133 P C 0.669 178.023 177.300 0.091 0.000 1.231 133 P CA 0.350 63.477 63.100 0.044 0.000 0.790 133 P CB 1.582 33.324 31.700 0.069 0.000 0.951 134 A N 2.604 125.484 122.820 0.101 0.000 1.986 134 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 134 A C 2.169 179.948 177.584 0.325 0.000 1.171 134 A CA 2.332 54.447 52.037 0.130 0.000 0.640 134 A CB -1.815 17.212 19.000 0.043 0.000 0.811 134 A HN 0.676 nan 8.150 nan 0.000 0.451 135 S N -0.233 115.724 115.700 0.429 0.000 2.465 135 S HA -0.205 4.264 4.470 -0.002 0.000 0.241 135 S C 1.558 176.363 174.600 0.341 0.000 1.000 135 S CA 1.452 59.934 58.200 0.469 0.000 0.964 135 S CB -0.322 63.024 63.200 0.244 0.000 0.763 135 S HN 0.623 nan 8.310 nan 0.000 0.512 136 E N 2.012 122.394 120.200 0.304 0.000 2.267 136 E HA -0.134 4.215 4.350 -0.002 0.000 0.197 136 E C 2.038 178.863 176.600 0.375 0.000 0.998 136 E CA 1.588 58.194 56.400 0.343 0.000 0.830 136 E CB -0.728 29.124 29.700 0.255 0.000 0.751 136 E HN 0.858 nan 8.360 nan 0.000 0.491 137 T N -1.661 113.115 114.554 0.369 0.000 2.881 137 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 137 T C 1.856 176.823 174.700 0.445 0.000 1.068 137 T CA 1.091 63.444 62.100 0.421 0.000 1.131 137 T CB -0.335 68.873 68.868 0.566 0.000 0.871 137 T HN 0.167 nan 8.240 nan 0.000 0.479 138 L N -0.824 120.577 121.223 0.297 0.000 2.056 138 L HA 0.076 4.415 4.340 -0.002 0.000 0.207 138 L C 2.736 179.761 176.870 0.257 0.000 1.078 138 L CA 1.538 56.431 54.840 0.088 0.000 0.749 138 L CB -0.629 41.414 42.059 -0.027 0.000 0.901 138 L HN 0.483 nan 8.230 nan 0.000 0.433 139 W N 0.982 122.342 121.300 0.100 0.000 2.407 139 W HA -0.173 4.485 4.660 -0.002 0.000 0.305 139 W C 2.288 178.727 176.519 -0.134 0.000 1.196 139 W CA 0.886 58.029 57.345 -0.337 0.000 1.311 139 W CB -0.080 29.323 29.460 -0.094 0.000 1.135 139 W HN 0.102 nan 8.180 nan 0.000 0.514 140 M N 0.575 120.104 119.600 -0.119 0.000 2.108 140 M HA -0.239 4.240 4.480 -0.002 0.000 0.261 140 M C 2.210 178.410 176.300 -0.166 0.000 1.066 140 M CA 2.023 57.196 55.300 -0.211 0.000 1.107 140 M CB -0.697 31.932 32.600 0.049 0.000 1.356 140 M HN -0.164 nan 8.290 nan 0.000 0.406 141 R N 0.368 120.885 120.500 0.029 0.000 2.092 141 R HA -0.030 4.308 4.340 -0.002 0.000 0.231 141 R C 2.050 178.337 176.300 -0.021 0.000 1.119 141 R CA 1.911 58.060 56.100 0.081 0.000 0.970 141 R CB -0.711 29.807 30.300 0.364 0.000 0.864 141 R HN 0.227 nan 8.270 nan 0.000 0.440 142 S N 0.358 116.018 115.700 -0.066 0.000 2.370 142 S HA -0.128 4.341 4.470 -0.002 0.000 0.226 142 S C 1.836 176.374 174.600 -0.103 0.000 1.033 142 S CA 1.496 59.694 58.200 -0.003 0.000 1.011 142 S CB -0.239 62.917 63.200 -0.072 0.000 0.852 142 S HN 0.383 nan 8.310 nan 0.000 0.457 143 R N 0.982 121.188 120.500 -0.489 0.000 2.091 143 R HA -0.084 4.255 4.340 -0.002 0.000 0.238 143 R C 2.318 178.497 176.300 -0.202 0.000 1.136 143 R CA 1.262 57.107 56.100 -0.425 0.000 0.959 143 R CB -0.319 29.643 30.300 -0.563 0.000 0.856 143 R HN 0.389 nan 8.270 nan 0.000 0.437 144 E N 0.362 120.444 120.200 -0.197 0.000 2.017 144 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 144 E C 2.271 178.781 176.600 -0.151 0.000 0.997 144 E CA 1.761 58.056 56.400 -0.174 0.000 0.804 144 E CB -0.486 29.163 29.700 -0.086 0.000 0.757 144 E HN 0.317 nan 8.360 nan 0.000 0.448 145 V N -1.963 117.861 119.914 -0.151 0.000 2.427 145 V HA -0.151 3.968 4.120 -0.002 0.000 0.248 145 V C 2.104 178.150 176.094 -0.080 0.000 1.051 145 V CA 1.523 63.701 62.300 -0.204 0.000 1.048 145 V CB -1.223 30.444 31.823 -0.261 0.000 0.666 145 V HN 0.187 nan 8.190 nan 0.000 0.456 146 W N 0.194 121.495 121.300 0.001 0.000 2.418 146 W HA 0.189 4.847 4.660 -0.004 0.000 0.292 146 W C 2.386 178.869 176.519 -0.059 0.000 1.213 146 W CA 1.020 58.382 57.345 0.029 0.000 1.283 146 W CB -0.155 29.282 29.460 -0.037 0.000 1.119 146 W HN 0.183 nan 8.180 nan 0.000 0.542 147 I N -1.236 119.377 120.570 0.072 0.000 2.339 147 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 147 I C 2.135 178.237 176.117 -0.025 0.000 1.096 147 I CA 0.820 62.068 61.300 -0.088 0.000 1.408 147 I CB -0.687 37.274 38.000 -0.065 0.000 1.092 147 I HN -0.032 nan 8.210 nan 0.000 0.423 148 H N 1.033 120.162 119.070 0.099 0.000 2.521 148 H HA 0.052 4.606 4.556 -0.004 0.000 0.286 148 H C 2.238 177.699 175.328 0.222 0.000 1.034 148 H CA 0.997 57.138 56.048 0.155 0.000 1.278 148 H CB -0.166 29.662 29.762 0.110 0.000 1.386 148 H HN 0.324 nan 8.280 nan 0.000 0.567 149 A N 0.442 123.445 122.820 0.306 0.000 1.933 149 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 149 A C 2.708 180.295 177.584 0.005 0.000 1.175 149 A CA 1.439 53.547 52.037 0.120 0.000 0.628 149 A CB -0.606 18.392 19.000 -0.003 0.000 0.814 149 A HN 0.232 nan 8.150 nan 0.000 0.444 150 V N 0.597 120.527 119.914 0.026 0.000 2.379 150 V HA -0.186 3.932 4.120 -0.002 0.000 0.245 150 V C 1.915 178.050 176.094 0.068 0.000 1.044 150 V CA 1.985 64.284 62.300 -0.002 0.000 1.036 150 V CB -0.800 30.932 31.823 -0.151 0.000 0.664 150 V HN 0.474 nan 8.190 nan 0.000 0.453 151 D N 0.312 120.795 120.400 0.139 0.000 2.263 151 D HA -0.118 4.520 4.640 -0.002 0.000 0.208 151 D C 2.052 178.422 176.300 0.117 0.000 0.971 151 D CA 0.921 55.031 54.000 0.183 0.000 0.867 151 D CB -0.178 40.812 40.800 0.316 0.000 0.929 151 D HN 0.352 nan 8.370 nan 0.000 0.492 152 L N -0.061 121.193 121.223 0.052 0.000 2.265 152 L HA -0.071 4.268 4.340 -0.002 0.000 0.215 152 L C 1.487 178.337 176.870 -0.034 0.000 1.117 152 L CA 0.894 55.705 54.840 -0.048 0.000 0.782 152 L CB -0.427 41.517 42.059 -0.192 0.000 0.914 152 L HN 0.166 nan 8.230 nan 0.000 0.441 153 G N -1.062 107.739 108.800 0.002 0.000 2.182 153 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 153 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 153 G C 0.488 175.385 174.900 -0.005 0.000 1.042 153 G CA 0.392 45.502 45.100 0.018 0.000 0.775 153 G HN 0.517 nan 8.290 nan 0.000 0.501 154 A N -0.963 121.837 122.820 -0.034 0.000 3.334 154 A HA 0.819 5.138 4.320 -0.002 0.000 0.201 154 A C 2.049 179.625 177.584 -0.013 0.000 2.125 154 A CA 1.872 53.885 52.037 -0.040 0.000 1.573 154 A CB -0.232 18.714 19.000 -0.090 0.000 1.197 154 A HN 1.540 nan 8.150 nan 0.000 0.371 155 V N -3.363 116.539 119.914 -0.021 0.000 3.432 155 V HA 0.643 4.762 4.120 -0.002 0.000 0.298 155 V C 0.786 176.906 176.094 0.044 0.000 1.464 155 V CA 0.217 62.527 62.300 0.017 0.000 1.046 155 V CB -0.643 31.193 31.823 0.021 0.000 0.887 155 V HN 0.876 nan 8.190 nan 0.000 0.441 156 A N 1.882 124.713 122.820 0.017 0.000 2.445 156 A HA 0.661 4.980 4.320 -0.002 0.000 0.242 156 A C 0.632 178.283 177.584 0.110 0.000 1.075 156 A CA 0.861 52.953 52.037 0.092 0.000 0.777 156 A CB 0.051 19.046 19.000 -0.009 0.000 1.013 156 A HN 1.034 nan 8.150 nan 0.000 0.493 157 T N -1.999 112.647 114.554 0.154 0.000 2.865 157 T HA 0.585 4.933 4.350 -0.002 0.000 0.294 157 T C 0.275 175.023 174.700 0.080 0.000 1.119 157 T CA -0.384 61.794 62.100 0.131 0.000 1.007 157 T CB 0.574 69.536 68.868 0.156 0.000 1.225 157 T HN 0.261 nan 8.240 nan 0.000 0.515 158 F N 0.721 120.737 119.950 0.111 0.000 2.407 158 F HA 0.203 4.729 4.527 -0.002 0.000 0.299 158 F C 2.646 178.468 175.800 0.036 0.000 1.097 158 F CA 1.357 59.404 58.000 0.077 0.000 1.422 158 F CB -0.430 38.599 39.000 0.048 0.000 1.067 158 F HN 0.841 nan 8.300 nan 0.000 0.539 159 G N -0.712 108.204 108.800 0.194 0.000 2.471 159 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 159 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 159 G C 1.287 176.215 174.900 0.046 0.000 1.125 159 G CA 0.823 45.984 45.100 0.102 0.000 0.775 159 G HN 0.209 nan 8.290 nan 0.000 0.548 160 D N 0.404 120.838 120.400 0.057 0.000 2.269 160 D HA 0.016 4.655 4.640 -0.002 0.000 0.208 160 D C 1.190 177.415 176.300 -0.125 0.000 0.963 160 D CA 0.157 54.163 54.000 0.010 0.000 0.864 160 D CB 0.193 41.038 40.800 0.074 0.000 0.936 160 D HN 0.297 nan 8.370 nan 0.000 0.505 161 I N 2.415 122.888 120.570 -0.162 0.000 2.471 161 I HA 0.076 4.244 4.170 -0.002 0.000 0.286 161 I C -2.072 173.756 176.117 -0.482 0.000 1.079 161 I CA -1.750 59.256 61.300 -0.489 0.000 1.398 161 I CB 0.512 38.343 38.000 -0.282 0.000 1.403 161 I HN -0.345 nan 8.210 nan 0.000 0.530 162 P HA -0.085 nan 4.420 nan 0.000 0.263 162 P C 0.687 177.834 177.300 -0.255 0.000 1.175 162 P CA 0.234 63.094 63.100 -0.401 0.000 0.761 162 P CB 0.554 32.000 31.700 -0.424 0.000 0.794 163 E N 2.765 122.876 120.200 -0.148 0.000 2.130 163 E HA -0.215 4.133 4.350 -0.002 0.000 0.196 163 E C 1.605 178.160 176.600 -0.075 0.000 0.998 163 E CA 1.144 57.489 56.400 -0.092 0.000 0.806 163 E CB -0.164 29.500 29.700 -0.060 0.000 0.738 163 E HN 0.207 nan 8.360 nan 0.000 0.459 164 V N 0.693 120.565 119.914 -0.070 0.000 2.469 164 V HA -0.235 3.883 4.120 -0.002 0.000 0.251 164 V C 2.036 178.130 176.094 -0.001 0.000 1.064 164 V CA 1.694 63.972 62.300 -0.037 0.000 1.066 164 V CB -0.237 31.568 31.823 -0.030 0.000 0.667 164 V HN 0.334 nan 8.190 nan 0.000 0.461 165 I N -0.833 119.729 120.570 -0.012 0.000 2.333 165 I HA -0.175 3.993 4.170 -0.002 0.000 0.246 165 I C 2.271 178.409 176.117 0.036 0.000 1.106 165 I CA 1.301 62.637 61.300 0.060 0.000 1.411 165 I CB -0.183 37.737 38.000 -0.132 0.000 1.082 165 I HN 0.273 nan 8.210 nan 0.000 0.420 166 L N 0.221 121.413 121.223 -0.052 0.000 2.046 166 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 166 L C 2.767 179.582 176.870 -0.092 0.000 1.077 166 L CA 1.394 56.204 54.840 -0.051 0.000 0.747 166 L CB -0.580 41.448 42.059 -0.052 0.000 0.896 166 L HN 0.181 nan 8.230 nan 0.000 0.432 167 R N -0.660 119.798 120.500 -0.069 0.000 2.081 167 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 167 R C 2.247 178.496 176.300 -0.085 0.000 1.131 167 R CA 1.859 57.925 56.100 -0.057 0.000 0.960 167 R CB -0.604 29.701 30.300 0.008 0.000 0.856 167 R HN 0.350 nan 8.270 nan 0.000 0.436 168 T N 1.591 116.085 114.554 -0.099 0.000 2.821 168 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 168 T C 1.904 176.555 174.700 -0.082 0.000 1.046 168 T CA 0.853 62.831 62.100 -0.204 0.000 1.139 168 T CB -0.063 68.462 68.868 -0.570 0.000 0.871 168 T HN 0.124 nan 8.240 nan 0.000 0.454 169 L N 0.683 121.933 121.223 0.044 0.000 2.056 169 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 169 L C 3.059 179.745 176.870 -0.306 0.000 1.078 169 L CA 1.113 55.945 54.840 -0.013 0.000 0.749 169 L CB -0.654 41.377 42.059 -0.047 0.000 0.901 169 L HN 0.243 nan 8.230 nan 0.000 0.433 170 A N 0.059 122.629 122.820 -0.417 0.000 1.908 170 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 170 A C 2.505 179.744 177.584 -0.574 0.000 1.181 170 A CA 1.895 53.496 52.037 -0.727 0.000 0.627 170 A CB -0.706 17.510 19.000 -1.306 0.000 0.818 170 A HN 0.416 nan 8.150 nan 0.000 0.445 171 A N -0.574 122.081 122.820 -0.274 0.000 1.873 171 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 171 A C 2.058 179.598 177.584 -0.073 0.000 1.186 171 A CA 1.761 53.807 52.037 0.016 0.000 0.616 171 A CB -0.575 18.486 19.000 0.102 0.000 0.823 171 A HN 0.656 nan 8.150 nan 0.000 0.442 172 E N -0.164 119.987 120.200 -0.082 0.000 2.051 172 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 172 E C 1.908 178.419 176.600 -0.148 0.000 0.991 172 E CA 1.366 57.759 56.400 -0.012 0.000 0.799 172 E CB -0.232 29.576 29.700 0.181 0.000 0.748 172 E HN 0.655 nan 8.360 nan 0.000 0.449 173 I N 1.015 121.322 120.570 -0.438 0.000 2.179 173 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 173 I C 2.727 178.243 176.117 -1.001 0.000 1.088 173 I CA 1.744 62.516 61.300 -0.880 0.000 1.357 173 I CB -0.581 36.594 38.000 -1.375 0.000 1.051 173 I HN 0.320 nan 8.210 nan 0.000 0.409 174 T N -1.961 112.160 114.554 -0.723 0.000 2.951 174 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 174 T C 1.752 176.395 174.700 -0.096 0.000 1.073 174 T CA 0.865 62.718 62.100 -0.411 0.000 1.134 174 T CB -0.280 68.514 68.868 -0.124 0.000 0.884 174 T HN 0.387 nan 8.240 nan 0.000 0.479 175 Q N 0.777 120.529 119.800 -0.081 0.000 2.079 175 Q HA 0.014 4.352 4.340 -0.002 0.000 0.200 175 Q C 2.419 178.455 176.000 0.060 0.000 0.974 175 Q CA 1.243 57.057 55.803 0.019 0.000 0.840 175 Q CB -0.149 28.604 28.738 0.025 0.000 0.898 175 Q HN 0.565 nan 8.270 nan 0.000 0.430 176 K N -0.040 120.381 120.400 0.034 0.000 2.026 176 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 176 K C 1.700 178.452 176.600 0.254 0.000 1.048 176 K CA 1.371 57.742 56.287 0.140 0.000 0.929 176 K CB -0.022 32.596 32.500 0.197 0.000 0.713 176 K HN 0.218 nan 8.250 nan 0.000 0.439 177 W N 1.206 122.566 121.300 0.100 0.000 2.335 177 W HA -0.125 4.535 4.660 0.000 0.000 0.311 177 W C 2.283 178.838 176.519 0.061 0.000 1.213 177 W CA 1.270 58.660 57.345 0.075 0.000 1.274 177 W CB -1.400 28.092 29.460 0.052 0.000 1.148 177 W HN 0.153 nan 8.180 nan 0.000 0.498 178 T N 0.643 115.372 114.554 0.293 0.000 2.684 178 T HA -0.223 4.125 4.350 -0.002 0.000 0.267 178 T C 2.056 176.840 174.700 0.140 0.000 1.036 178 T CA 2.680 64.889 62.100 0.182 0.000 1.148 178 T CB -0.705 68.242 68.868 0.132 0.000 0.863 178 T HN 0.243 nan 8.240 nan 0.000 0.436 179 S N 1.834 117.615 115.700 0.136 0.000 2.419 179 S HA -0.169 4.300 4.470 -0.002 0.000 0.233 179 S C 1.805 176.470 174.600 0.108 0.000 1.016 179 S CA 0.955 59.220 58.200 0.108 0.000 0.974 179 S CB -0.499 62.763 63.200 0.104 0.000 0.786 179 S HN 0.631 nan 8.310 nan 0.000 0.492 180 Q N 0.516 120.399 119.800 0.138 0.000 2.360 180 Q HA 0.377 4.715 4.340 -0.002 0.000 0.202 180 Q C 1.255 177.308 176.000 0.088 0.000 0.915 180 Q CA 0.189 56.061 55.803 0.115 0.000 0.943 180 Q CB 0.122 28.946 28.738 0.142 0.000 1.064 180 Q HN 0.728 nan 8.270 nan 0.000 0.511 181 G N 0.865 109.721 108.800 0.093 0.000 2.153 181 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.252 181 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.252 181 G C 0.177 175.106 174.900 0.049 0.000 0.994 181 G CA 0.156 45.295 45.100 0.066 0.000 0.698 181 G HN 0.537 nan 8.290 nan 0.000 0.521 182 A N -0.666 122.193 122.820 0.065 0.000 2.279 182 A HA 0.892 5.211 4.320 -0.002 0.000 0.303 182 A C 1.708 179.270 177.584 -0.038 0.000 1.108 182 A CA 0.696 52.720 52.037 -0.022 0.000 0.830 182 A CB 0.689 19.639 19.000 -0.083 0.000 1.106 182 A HN 2.268 nan 8.150 nan 0.000 0.493 183 G N 0.665 109.368 108.800 -0.162 0.000 2.272 183 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.280 183 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.280 183 G C -0.159 174.734 174.900 -0.012 0.000 1.067 183 G CA 0.399 45.414 45.100 -0.141 0.000 0.902 183 G HN 0.901 nan 8.290 nan 0.000 0.500 184 E N -0.439 119.752 120.200 -0.015 0.000 2.480 184 E HA 0.359 4.708 4.350 -0.002 0.000 0.258 184 E C 1.534 178.143 176.600 0.015 0.000 0.984 184 E CA 0.786 57.192 56.400 0.011 0.000 0.930 184 E CB 0.357 30.058 29.700 0.002 0.000 0.936 184 E HN 1.406 nan 8.360 nan 0.000 0.466 185 G N 2.796 111.615 108.800 0.032 0.000 2.245 185 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.264 185 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.264 185 G C 0.081 175.008 174.900 0.045 0.000 0.985 185 G CA 0.317 45.435 45.100 0.031 0.000 0.625 185 G HN 0.441 nan 8.290 nan 0.000 0.536 186 L N 1.572 122.830 121.223 0.059 0.000 2.319 186 L HA 0.675 5.014 4.340 -0.002 0.000 0.280 186 L C 0.024 176.980 176.870 0.143 0.000 1.099 186 L CA -0.537 54.357 54.840 0.091 0.000 0.828 186 L CB 1.569 43.677 42.059 0.082 0.000 1.150 186 L HN 0.137 nan 8.230 nan 0.000 0.442 187 V N 6.470 126.462 119.914 0.130 0.000 2.577 187 V HA 0.411 4.530 4.120 -0.002 0.000 0.303 187 V C -0.119 176.064 176.094 0.147 0.000 1.042 187 V CA -0.729 61.654 62.300 0.138 0.000 0.872 187 V CB 1.778 33.649 31.823 0.081 0.000 0.998 187 V HN 0.593 nan 8.190 nan 0.000 0.423 188 L N 5.044 126.388 121.223 0.202 0.000 2.312 188 L HA 0.597 4.936 4.340 -0.002 0.000 0.281 188 L C -0.645 176.336 176.870 0.185 0.000 1.070 188 L CA -0.561 54.393 54.840 0.190 0.000 0.805 188 L CB 1.448 43.634 42.059 0.212 0.000 1.174 188 L HN 0.462 nan 8.230 nan 0.000 0.434 189 L N 3.040 124.332 121.223 0.115 0.000 2.349 189 L HA 0.387 4.726 4.340 -0.002 0.000 0.278 189 L C -0.582 176.343 176.870 0.092 0.000 0.996 189 L CA -0.229 54.666 54.840 0.093 0.000 0.825 189 L CB 1.525 43.604 42.059 0.032 0.000 1.243 189 L HN 0.428 nan 8.230 nan 0.000 0.412 190 D N 3.553 124.036 120.400 0.137 0.000 2.422 190 D HA 0.032 4.671 4.640 -0.002 0.000 0.227 190 D C 0.862 177.191 176.300 0.048 0.000 1.190 190 D CA 0.239 54.304 54.000 0.108 0.000 0.905 190 D CB 0.912 41.821 40.800 0.183 0.000 1.034 190 D HN 0.801 nan 8.370 nan 0.000 0.507 191 E N 3.442 123.656 120.200 0.024 0.000 2.051 191 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 191 E C -0.871 175.732 176.600 0.004 0.000 0.991 191 E CA 0.890 57.294 56.400 0.007 0.000 0.799 191 E CB -0.149 29.550 29.700 -0.002 0.000 0.748 191 E HN 0.370 nan 8.360 nan 0.000 0.449 192 P HA -0.151 nan 4.420 nan 0.000 0.216 192 P C 1.230 178.531 177.300 0.001 0.000 1.150 192 P CA 1.956 65.058 63.100 0.003 0.000 0.843 192 P CB 0.008 31.710 31.700 0.004 0.000 0.787 193 S N -2.855 112.849 115.700 0.007 0.000 2.556 193 S HA 0.171 4.640 4.470 -0.002 0.000 0.216 193 S C 0.837 175.429 174.600 -0.013 0.000 0.970 193 S CA 0.303 58.502 58.200 -0.001 0.000 0.912 193 S CB -0.833 62.373 63.200 0.009 0.000 0.790 193 S HN 0.045 nan 8.310 nan 0.000 0.504 194 S N 0.786 116.479 115.700 -0.012 0.000 3.631 194 S HA -0.145 4.324 4.470 -0.002 0.000 0.366 194 S C -0.174 174.393 174.600 -0.054 0.000 0.993 194 S CA 0.940 59.124 58.200 -0.026 0.000 1.167 194 S CB -2.027 61.157 63.200 -0.028 0.000 0.909 194 S HN 0.783 nan 8.310 nan 0.000 0.478 195 T N 2.635 117.152 114.554 -0.061 0.000 2.770 195 T HA 0.471 4.820 4.350 -0.002 0.000 0.283 195 T C 0.120 174.675 174.700 -0.242 0.000 0.988 195 T CA -0.575 61.419 62.100 -0.177 0.000 0.957 195 T CB 1.138 69.891 68.868 -0.192 0.000 0.930 195 T HN 0.392 nan 8.240 nan 0.000 0.443 196 R N 1.882 122.203 120.500 -0.298 0.000 2.428 196 R HA 0.448 4.787 4.340 -0.002 0.000 0.294 196 R C -1.095 174.950 176.300 -0.425 0.000 1.000 196 R CA -0.601 55.370 56.100 -0.214 0.000 0.960 196 R CB 0.961 31.199 30.300 -0.105 0.000 1.076 196 R HN 0.595 nan 8.270 nan 0.000 0.475 197 Y N 2.943 123.242 120.300 -0.002 0.000 2.749 197 Y HA 0.254 4.803 4.550 -0.001 0.000 0.343 197 Y C -2.038 173.880 175.900 0.030 0.000 1.015 197 Y CA -2.382 55.712 58.100 -0.009 0.000 1.270 197 Y CB 0.985 39.421 38.460 -0.041 0.000 1.097 197 Y HN 0.415 nan 8.280 nan 0.000 0.571 198 P HA 0.397 nan 4.420 nan 0.000 0.276 198 P C -0.260 177.139 177.300 0.165 0.000 1.244 198 P CA 0.086 63.261 63.100 0.126 0.000 0.801 198 P CB 2.414 34.154 31.700 0.067 0.000 1.006 199 A N 1.880 124.819 122.820 0.199 0.000 3.936 199 A HA 0.737 5.056 4.320 -0.002 0.000 0.160 199 A C 0.170 177.851 177.584 0.161 0.000 1.286 199 A CA -0.181 52.007 52.037 0.251 0.000 1.236 199 A CB -0.508 18.715 19.000 0.371 0.000 1.604 199 A HN 0.575 nan 8.150 nan 0.000 0.674 200 A N 1.114 124.023 122.820 0.147 0.000 2.425 200 A HA 0.559 4.878 4.320 -0.002 0.000 0.249 200 A C -2.263 175.362 177.584 0.068 0.000 1.084 200 A CA -1.103 50.991 52.037 0.095 0.000 0.781 200 A CB -0.627 18.419 19.000 0.078 0.000 1.019 200 A HN 0.488 nan 8.150 nan 0.000 0.490 201 P HA 0.377 nan 4.420 nan 0.000 0.271 201 P C 0.123 177.441 177.300 0.029 0.000 1.218 201 P CA 0.338 63.461 63.100 0.039 0.000 0.780 201 P CB 1.254 32.973 31.700 0.031 0.000 0.901 202 G N 1.354 110.168 108.800 0.024 0.000 2.682 202 G HA2 0.305 4.264 3.960 -0.002 0.000 0.290 202 G HA3 0.305 4.264 3.960 -0.002 0.000 0.290 202 G C 0.397 175.304 174.900 0.013 0.000 1.425 202 G CA -0.538 44.572 45.100 0.017 0.000 0.807 202 G HN 0.467 nan 8.290 nan 0.000 0.482 203 Q N -0.728 119.077 119.800 0.009 0.000 2.302 203 Q HA 0.063 4.402 4.340 -0.002 0.000 0.202 203 Q C -0.720 175.284 176.000 0.006 0.000 0.936 203 Q CA 0.719 56.526 55.803 0.006 0.000 0.886 203 Q CB 0.439 29.180 28.738 0.004 0.000 0.986 203 Q HN 0.357 nan 8.270 nan 0.000 0.487 204 D N 2.362 122.765 120.400 0.005 0.000 2.441 204 D HA 0.187 4.826 4.640 -0.002 0.000 0.231 204 D C -0.972 175.332 176.300 0.007 0.000 1.073 204 D CA -0.143 53.859 54.000 0.004 0.000 0.850 204 D CB 1.369 42.170 40.800 0.001 0.000 1.062 204 D HN 0.226 nan 8.370 nan 0.000 0.524 205 E N 1.637 121.842 120.200 0.008 0.000 2.316 205 E HA 0.278 4.627 4.350 -0.002 0.000 0.275 205 E C -1.055 175.551 176.600 0.010 0.000 1.029 205 E CA -0.380 56.028 56.400 0.013 0.000 0.871 205 E CB 0.944 30.651 29.700 0.012 0.000 1.022 205 E HN 0.055 nan 8.360 nan 0.000 0.418 206 V N 5.515 125.438 119.914 0.016 0.000 2.482 206 V HA 0.197 4.315 4.120 -0.002 0.000 0.295 206 V C -0.492 175.612 176.094 0.016 0.000 1.026 206 V CA -0.850 61.456 62.300 0.010 0.000 0.856 206 V CB 1.743 33.572 31.823 0.010 0.000 1.001 206 V HN 0.484 nan 8.190 nan 0.000 0.424 207 V N 5.831 125.746 119.914 0.002 0.000 2.350 207 V HA 0.404 4.523 4.120 -0.002 0.000 0.276 207 V C 0.003 176.078 176.094 -0.031 0.000 1.028 207 V CA -0.549 61.752 62.300 0.002 0.000 0.860 207 V CB 1.716 33.538 31.823 -0.001 0.000 0.990 207 V HN 0.586 nan 8.190 nan 0.000 0.453 208 V N 5.452 125.341 119.914 -0.043 0.000 2.333 208 V HA 0.539 4.657 4.120 -0.002 0.000 0.274 208 V C 0.334 176.367 176.094 -0.102 0.000 1.028 208 V CA -0.103 62.109 62.300 -0.147 0.000 0.851 208 V CB 1.523 33.157 31.823 -0.314 0.000 1.000 208 V HN 1.028 nan 8.190 nan 0.000 0.456 209 S N 3.505 119.146 115.700 -0.098 0.000 2.638 209 S HA 1.037 5.505 4.470 -0.002 0.000 0.302 209 S C -0.113 174.449 174.600 -0.064 0.000 1.096 209 S CA -0.073 58.094 58.200 -0.054 0.000 0.953 209 S CB 2.540 65.722 63.200 -0.030 0.000 1.107 209 S HN 1.324 nan 8.310 nan 0.000 0.503 210 G N 0.633 109.412 108.800 -0.034 0.000 2.335 210 G HA2 0.469 4.428 3.960 -0.002 0.000 0.291 210 G HA3 0.469 4.428 3.960 -0.002 0.000 0.291 210 G C -0.579 174.314 174.900 -0.013 0.000 1.261 210 G CA -0.185 44.897 45.100 -0.031 0.000 0.871 210 G HN 1.523 nan 8.290 nan 0.000 0.491 211 S N -0.790 114.903 115.700 -0.011 0.000 2.634 211 S HA 0.422 4.891 4.470 -0.002 0.000 0.261 211 S C 1.520 176.116 174.600 -0.008 0.000 1.271 211 S CA 0.257 58.456 58.200 -0.002 0.000 0.985 211 S CB 1.307 64.509 63.200 0.002 0.000 0.968 211 S HN 1.413 nan 8.310 nan 0.000 0.568 212 L N 1.367 122.589 121.223 -0.003 0.000 2.042 212 L HA 0.031 4.370 4.340 -0.002 0.000 0.210 212 L C 2.648 179.493 176.870 -0.043 0.000 1.076 212 L CA 2.426 57.252 54.840 -0.023 0.000 0.749 212 L CB -1.589 40.462 42.059 -0.014 0.000 0.893 212 L HN 0.938 nan 8.230 nan 0.000 0.432 213 A N -0.728 122.088 122.820 -0.007 0.000 1.933 213 A HA -0.082 4.236 4.320 -0.002 0.000 0.218 213 A C 2.335 179.885 177.584 -0.057 0.000 1.175 213 A CA 1.559 53.612 52.037 0.026 0.000 0.628 213 A CB -1.526 17.527 19.000 0.089 0.000 0.814 213 A HN 0.534 nan 8.150 nan 0.000 0.444 214 G N 0.796 109.568 108.800 -0.047 0.000 2.421 214 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.216 214 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.216 214 G C 1.531 176.379 174.900 -0.086 0.000 1.171 214 G CA 1.223 46.282 45.100 -0.068 0.000 0.775 214 G HN 0.839 nan 8.290 nan 0.000 0.543 215 I N -1.261 119.266 120.570 -0.072 0.000 2.546 215 I HA 0.025 4.194 4.170 -0.002 0.000 0.255 215 I C 2.293 178.353 176.117 -0.094 0.000 1.163 215 I CA 0.524 61.806 61.300 -0.031 0.000 1.457 215 I CB -0.329 37.655 38.000 -0.027 0.000 1.092 215 I HN -0.010 nan 8.210 nan 0.000 0.434 216 V N 1.712 121.498 119.914 -0.214 0.000 2.379 216 V HA -0.182 3.936 4.120 -0.002 0.000 0.245 216 V C 2.887 178.665 176.094 -0.526 0.000 1.044 216 V CA 2.139 64.251 62.300 -0.314 0.000 1.036 216 V CB -0.907 30.795 31.823 -0.201 0.000 0.664 216 V HN 0.498 nan 8.190 nan 0.000 0.453 217 R N -0.652 119.344 120.500 -0.840 0.000 2.091 217 R HA -0.245 4.094 4.340 -0.002 0.000 0.238 217 R C 2.402 178.438 176.300 -0.441 0.000 1.136 217 R CA 2.236 57.580 56.100 -1.260 0.000 0.959 217 R CB -0.527 29.176 30.300 -0.996 0.000 0.856 217 R HN 0.584 nan 8.270 nan 0.000 0.437 218 Y N 0.663 120.776 120.300 -0.313 0.000 2.114 218 Y HA -0.133 4.412 4.550 -0.009 0.000 0.284 218 Y C 2.157 178.033 175.900 -0.040 0.000 1.143 218 Y CA 1.707 59.730 58.100 -0.128 0.000 1.135 218 Y CB -0.638 37.775 38.460 -0.079 0.000 0.980 218 Y HN 0.181 nan 8.280 nan 0.000 0.499 219 A N 0.575 123.279 122.820 -0.193 0.000 1.972 219 A HA -0.042 4.277 4.320 -0.002 0.000 0.219 219 A C 2.225 179.700 177.584 -0.181 0.000 1.169 219 A CA 1.560 53.486 52.037 -0.185 0.000 0.635 219 A CB -1.397 17.398 19.000 -0.341 0.000 0.810 219 A HN 0.629 nan 8.150 nan 0.000 0.446 220 A N -1.530 121.157 122.820 -0.221 0.000 2.235 220 A HA 0.401 4.720 4.320 -0.002 0.000 0.208 220 A C 1.740 179.425 177.584 0.169 0.000 1.172 220 A CA 1.133 53.173 52.037 0.005 0.000 0.786 220 A CB -1.121 17.924 19.000 0.073 0.000 0.804 220 A HN 1.883 nan 8.150 nan 0.000 0.479 221 G N -0.791 108.019 108.800 0.016 0.000 2.160 221 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.251 221 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.251 221 G C 0.640 175.566 174.900 0.044 0.000 1.008 221 G CA 0.608 45.718 45.100 0.017 0.000 0.724 221 G HN 0.557 nan 8.290 nan 0.000 0.514 222 R N -0.100 120.421 120.500 0.035 0.000 2.507 222 R HA 0.512 4.851 4.340 -0.002 0.000 0.298 222 R C 1.085 177.423 176.300 0.063 0.000 0.999 222 R CA 0.801 56.957 56.100 0.093 0.000 1.082 222 R CB 0.597 31.037 30.300 0.233 0.000 1.246 222 R HN 1.381 nan 8.270 nan 0.000 0.553 223 G N -1.396 107.430 108.800 0.043 0.000 2.348 223 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.606 223 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.606 223 G C -0.216 174.761 174.900 0.128 0.000 1.466 223 G CA -0.842 44.303 45.100 0.074 0.000 0.950 223 G HN -0.005 nan 8.290 nan 0.000 0.657 224 S N -0.170 115.610 115.700 0.133 0.000 2.578 224 S HA 0.162 4.631 4.470 -0.002 0.000 0.231 224 S C 1.293 175.912 174.600 0.030 0.000 0.994 224 S CA 0.294 58.569 58.200 0.126 0.000 0.956 224 S CB 0.369 63.643 63.200 0.124 0.000 0.870 224 S HN 0.600 nan 8.310 nan 0.000 0.494 225 D N 2.306 122.727 120.400 0.035 0.000 2.265 225 D HA -0.057 4.581 4.640 -0.002 0.000 0.208 225 D C 1.739 178.041 176.300 0.003 0.000 0.977 225 D CA 0.918 54.930 54.000 0.020 0.000 0.871 225 D CB -0.240 40.581 40.800 0.034 0.000 0.925 225 D HN 0.519 nan 8.370 nan 0.000 0.485 226 G N 0.021 108.817 108.800 -0.007 0.000 3.284 226 G HA2 0.313 4.272 3.960 -0.002 0.000 0.236 226 G HA3 0.313 4.272 3.960 -0.002 0.000 0.236 226 G C 0.420 175.290 174.900 -0.050 0.000 1.158 226 G CA 0.162 45.250 45.100 -0.020 0.000 0.774 226 G HN 0.221 nan 8.290 nan 0.000 0.545 227 V N -2.653 117.213 119.914 -0.081 0.000 3.130 227 V HA 0.958 5.077 4.120 -0.002 0.000 0.310 227 V C -0.457 175.557 176.094 -0.133 0.000 1.158 227 V CA -0.344 61.874 62.300 -0.137 0.000 1.029 227 V CB 1.584 33.242 31.823 -0.275 0.000 1.057 227 V HN 0.241 nan 8.190 nan 0.000 0.436 228 T N -1.038 113.437 114.554 -0.133 0.000 2.901 228 T HA 0.758 5.107 4.350 -0.002 0.000 0.293 228 T C -0.403 174.225 174.700 -0.119 0.000 1.084 228 T CA -0.251 61.786 62.100 -0.104 0.000 1.008 228 T CB 1.653 70.483 68.868 -0.064 0.000 1.170 228 T HN 1.457 nan 8.240 nan 0.000 0.509 229 S N -0.124 115.521 115.700 -0.092 0.000 2.537 229 S HA 0.474 4.943 4.470 -0.002 0.000 0.301 229 S C 1.405 175.976 174.600 -0.048 0.000 1.092 229 S CA -0.111 58.041 58.200 -0.079 0.000 1.048 229 S CB 1.275 64.432 63.200 -0.071 0.000 1.053 229 S HN 1.061 nan 8.310 nan 0.000 0.501 230 S N 2.104 117.781 115.700 -0.038 0.000 2.474 230 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 230 S C 1.377 175.965 174.600 -0.020 0.000 0.997 230 S CA 1.277 59.462 58.200 -0.025 0.000 0.949 230 S CB -0.834 62.356 63.200 -0.018 0.000 0.766 230 S HN 0.912 nan 8.310 nan 0.000 0.517 231 T N -3.545 110.996 114.554 -0.021 0.000 3.069 231 T HA 0.570 4.919 4.350 -0.002 0.000 0.252 231 T C 1.528 176.217 174.700 -0.017 0.000 1.053 231 T CA 0.460 62.550 62.100 -0.016 0.000 0.964 231 T CB 0.071 68.931 68.868 -0.013 0.000 1.005 231 T HN 1.004 nan 8.240 nan 0.000 0.532 232 G N 0.889 109.676 108.800 -0.022 0.000 2.225 232 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.254 232 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.254 232 G C -0.123 174.764 174.900 -0.022 0.000 0.988 232 G CA 0.224 45.311 45.100 -0.021 0.000 0.625 232 G HN 0.850 nan 8.290 nan 0.000 0.527 233 E N -0.055 120.131 120.200 -0.024 0.000 2.260 233 E HA 0.554 4.903 4.350 -0.002 0.000 0.266 233 E C -0.165 176.420 176.600 -0.026 0.000 0.887 233 E CA -0.689 55.699 56.400 -0.020 0.000 0.777 233 E CB 1.961 31.655 29.700 -0.011 0.000 1.205 233 E HN 0.321 nan 8.360 nan 0.000 0.414 234 V N 7.030 126.924 119.914 -0.034 0.000 2.439 234 V HA 0.291 4.410 4.120 -0.002 0.000 0.271 234 V C -1.565 174.547 176.094 0.030 0.000 1.040 234 V CA -0.985 61.288 62.300 -0.045 0.000 1.002 234 V CB 0.285 32.050 31.823 -0.096 0.000 1.000 234 V HN 0.688 nan 8.190 nan 0.000 0.477 235 P HA 0.293 nan 4.420 nan 0.000 0.276 235 P C -0.488 176.896 177.300 0.140 0.000 1.252 235 P CA -0.640 62.503 63.100 0.072 0.000 0.802 235 P CB 1.009 32.735 31.700 0.042 0.000 1.035 236 E N 2.162 122.395 120.200 0.055 0.000 2.324 236 E HA 0.188 4.537 4.350 -0.002 0.000 0.271 236 E C -1.649 174.905 176.600 -0.076 0.000 1.028 236 E CA -1.423 54.985 56.400 0.014 0.000 0.890 236 E CB -0.064 29.621 29.700 -0.024 0.000 1.004 236 E HN 0.401 nan 8.360 nan 0.000 0.431 237 P HA 0.261 nan 4.420 nan 0.000 0.274 237 P C -2.520 174.504 177.300 -0.460 0.000 1.246 237 P CA -1.324 61.527 63.100 -0.416 0.000 0.795 237 P CB -0.187 31.123 31.700 -0.650 0.000 1.006 238 P HA 0.107 nan 4.420 nan 0.000 0.269 238 P C 0.115 177.238 177.300 -0.296 0.000 1.215 238 P CA -0.095 62.592 63.100 -0.690 0.000 0.780 238 P CB 0.297 31.232 31.700 -1.275 0.000 0.898 239 R N 1.214 121.669 120.500 -0.076 0.000 2.734 239 R HA 0.382 4.721 4.340 -0.002 0.000 0.266 239 R C -0.732 175.803 176.300 0.393 0.000 1.044 239 R CA -0.237 55.930 56.100 0.111 0.000 1.128 239 R CB 0.343 30.669 30.300 0.043 0.000 1.010 239 R HN 0.501 nan 8.270 nan 0.000 0.461 240 W N 0.000 121.398 121.300 0.163 0.000 2.388 240 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 240 W CA 0.000 57.447 57.345 0.171 0.000 1.226 240 W CB 0.000 29.579 29.460 0.198 0.000 1.126 240 W HN 0.000 nan 8.180 nan 0.000 0.535