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 1ry9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNINLVQLV RDSLFTIGCP PSIITDLDSH SAITISLDSM PAINIALVNE DATA SEQUENCE QVMLWANFDA PSDVKLQSSA YNILNLMLMN FSYSINELVE LHRSDEYLQL DATA SEQUENCE RVVIKDDYVH DGIVFAEILH EFYQRMEILN GVL 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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 S N 1.267 116.997 115.700 0.050 0.000 2.607 2 S HA 0.565 5.035 4.470 0.000 0.000 0.273 2 S C -0.118 174.457 174.600 -0.043 0.000 1.148 2 S CA -0.162 58.004 58.200 -0.057 0.000 0.833 2 S CB 1.258 64.401 63.200 -0.095 0.000 1.130 2 S HN 0.359 nan 8.310 nan 0.000 0.470 3 N N 2.315 120.966 118.700 -0.082 0.000 2.322 3 N HA 0.133 4.873 4.740 0.000 0.000 0.194 3 N C 1.207 176.683 175.510 -0.056 0.000 1.126 3 N CA 0.240 53.261 53.050 -0.048 0.000 0.845 3 N CB -0.583 37.883 38.487 -0.034 0.000 0.976 3 N HN 0.615 nan 8.380 nan 0.000 0.475 4 I N 0.748 121.280 120.570 -0.063 0.000 2.151 4 I HA -0.336 3.834 4.170 0.000 0.000 0.243 4 I C 1.521 177.612 176.117 -0.043 0.000 1.080 4 I CA 1.175 62.444 61.300 -0.052 0.000 1.339 4 I CB -0.253 37.719 38.000 -0.048 0.000 1.039 4 I HN 0.168 nan 8.210 nan 0.000 0.409 5 N N 0.365 119.040 118.700 -0.041 0.000 2.270 5 N HA -0.134 4.606 4.740 0.000 0.000 0.181 5 N C 1.786 177.247 175.510 -0.081 0.000 1.016 5 N CA 0.997 54.020 53.050 -0.044 0.000 0.870 5 N CB -0.366 38.106 38.487 -0.025 0.000 0.979 5 N HN 0.225 nan 8.380 nan 0.000 0.431 6 L N 1.040 122.209 121.223 -0.090 0.000 2.056 6 L HA -0.006 4.334 4.340 0.000 0.000 0.207 6 L C 2.019 178.820 176.870 -0.115 0.000 1.078 6 L CA 1.070 55.829 54.840 -0.136 0.000 0.749 6 L CB -0.530 41.468 42.059 -0.102 0.000 0.901 6 L HN -0.141 nan 8.230 nan 0.000 0.433 7 V N -0.564 119.308 119.914 -0.070 0.000 2.295 7 V HA -0.316 3.804 4.120 0.000 0.000 0.246 7 V C 2.594 178.667 176.094 -0.035 0.000 1.049 7 V CA 1.870 64.142 62.300 -0.047 0.000 1.024 7 V CB -0.627 31.175 31.823 -0.036 0.000 0.648 7 V HN 0.523 nan 8.190 nan 0.000 0.447 8 Q N -0.297 119.481 119.800 -0.036 0.000 2.119 8 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 8 Q C 1.937 177.923 176.000 -0.023 0.000 0.972 8 Q CA 1.701 57.495 55.803 -0.015 0.000 0.847 8 Q CB -0.509 28.219 28.738 -0.017 0.000 0.903 8 Q HN 0.566 nan 8.270 nan 0.000 0.433 9 L N -0.832 120.338 121.223 -0.089 0.000 2.017 9 L HA -0.111 4.229 4.340 0.000 0.000 0.208 9 L C 2.004 178.825 176.870 -0.081 0.000 1.073 9 L CA 1.548 56.300 54.840 -0.146 0.000 0.745 9 L CB -0.665 41.181 42.059 -0.355 0.000 0.894 9 L HN 0.126 nan 8.230 nan 0.000 0.432 10 V N -0.105 119.767 119.914 -0.071 0.000 2.343 10 V HA -0.250 3.870 4.120 0.000 0.000 0.247 10 V C 2.756 178.892 176.094 0.071 0.000 1.051 10 V CA 1.922 64.252 62.300 0.050 0.000 1.036 10 V CB -0.728 31.115 31.823 0.034 0.000 0.654 10 V HN 0.439 nan 8.190 nan 0.000 0.451 11 R N -0.047 120.487 120.500 0.057 0.000 2.080 11 R HA -0.183 4.157 4.340 0.000 0.000 0.236 11 R C 2.145 178.585 176.300 0.232 0.000 1.137 11 R CA 1.968 58.128 56.100 0.101 0.000 0.943 11 R CB -0.564 29.810 30.300 0.124 0.000 0.846 11 R HN 0.507 nan 8.270 nan 0.000 0.431 12 D N 0.021 120.549 120.400 0.213 0.000 2.123 12 D HA -0.108 4.533 4.640 0.000 0.000 0.196 12 D C 1.936 178.372 176.300 0.227 0.000 0.992 12 D CA 1.302 55.444 54.000 0.235 0.000 0.833 12 D CB -0.231 40.625 40.800 0.093 0.000 0.954 12 D HN 0.049 nan 8.370 nan 0.000 0.455 13 S N 0.086 115.888 115.700 0.171 0.000 2.382 13 S HA -0.099 4.371 4.470 0.000 0.000 0.228 13 S C 1.819 176.486 174.600 0.111 0.000 1.027 13 S CA 0.383 58.679 58.200 0.160 0.000 0.991 13 S CB -0.078 63.265 63.200 0.239 0.000 0.823 13 S HN 0.125 nan 8.310 nan 0.000 0.469 14 L N 0.345 121.613 121.223 0.075 0.000 2.201 14 L HA 0.110 4.450 4.340 0.000 0.000 0.212 14 L C 1.745 178.573 176.870 -0.070 0.000 1.105 14 L CA 1.330 56.150 54.840 -0.033 0.000 0.775 14 L CB -0.996 40.997 42.059 -0.111 0.000 0.913 14 L HN 0.251 nan 8.230 nan 0.000 0.440 15 F N -0.586 119.362 119.950 -0.004 0.000 2.171 15 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 15 F C 2.421 178.214 175.800 -0.013 0.000 1.090 15 F CA 1.709 59.704 58.000 -0.009 0.000 1.293 15 F CB -0.791 38.206 39.000 -0.006 0.000 1.013 15 F HN 0.008 nan 8.300 nan 0.000 0.486 16 T N 0.304 114.962 114.554 0.174 0.000 2.821 16 T HA -0.095 4.255 4.350 0.000 0.000 0.267 16 T C 2.074 176.788 174.700 0.023 0.000 1.046 16 T CA 1.179 63.329 62.100 0.084 0.000 1.139 16 T CB -0.308 68.600 68.868 0.067 0.000 0.871 16 T HN 0.180 nan 8.240 nan 0.000 0.454 17 I N 0.314 120.886 120.570 0.003 0.000 2.439 17 I HA 0.076 4.246 4.170 0.000 0.000 0.251 17 I C 2.054 178.143 176.117 -0.047 0.000 1.139 17 I CA 0.990 62.266 61.300 -0.039 0.000 1.438 17 I CB -0.256 37.715 38.000 -0.047 0.000 1.085 17 I HN 0.489 nan 8.210 nan 0.000 0.427 18 G N 0.440 109.214 108.800 -0.045 0.000 2.154 18 G HA2 -0.188 3.772 3.960 0.000 0.000 0.186 18 G HA3 -0.188 3.772 3.960 0.000 0.000 0.186 18 G C 0.129 174.974 174.900 -0.092 0.000 1.000 18 G CA -0.176 44.892 45.100 -0.053 0.000 0.664 18 G HN 0.349 nan 8.290 nan 0.000 0.513 19 C N 1.367 120.592 119.300 -0.124 0.000 2.351 19 C HA 0.848 5.308 4.460 0.000 0.000 0.359 19 C C -1.226 173.637 174.990 -0.212 0.000 1.193 19 C CA -1.654 57.279 59.018 -0.142 0.000 2.270 19 C CB 1.411 29.072 27.740 -0.130 0.000 2.369 19 C HN 0.430 nan 8.230 nan 0.000 0.553 20 P HA 0.336 nan 4.420 nan 0.000 0.279 20 P C -2.483 174.688 177.300 -0.215 0.000 1.252 20 P CA -1.377 61.589 63.100 -0.223 0.000 0.811 20 P CB 0.320 31.937 31.700 -0.139 0.000 1.035 21 P HA -0.011 nan 4.420 nan 0.000 0.249 21 P C 1.200 178.444 177.300 -0.094 0.000 1.241 21 P CA 0.557 63.563 63.100 -0.157 0.000 0.781 21 P CB -0.357 31.259 31.700 -0.140 0.000 1.088 22 S N -0.037 115.609 115.700 -0.089 0.000 2.489 22 S HA -0.078 4.392 4.470 0.000 0.000 0.228 22 S C 1.711 176.277 174.600 -0.057 0.000 0.995 22 S CA 0.331 58.494 58.200 -0.062 0.000 0.934 22 S CB -1.277 61.890 63.200 -0.055 0.000 0.771 22 S HN 0.358 nan 8.310 nan 0.000 0.522 23 I N -1.327 119.203 120.570 -0.067 0.000 3.578 23 I HA 0.396 4.566 4.170 0.000 0.000 0.295 23 I C 0.040 176.123 176.117 -0.057 0.000 1.280 23 I CA -0.131 61.134 61.300 -0.059 0.000 1.347 23 I CB -0.258 37.704 38.000 -0.064 0.000 1.051 23 I HN 0.113 nan 8.210 nan 0.000 0.460 24 I N 3.065 123.601 120.570 -0.057 0.000 2.342 24 I HA 0.300 4.470 4.170 0.000 0.000 0.291 24 I C 0.297 176.388 176.117 -0.044 0.000 1.010 24 I CA -0.180 61.090 61.300 -0.050 0.000 1.308 24 I CB 1.461 39.435 38.000 -0.044 0.000 1.400 24 I HN 0.253 nan 8.210 nan 0.000 0.488 25 T N 1.297 115.824 114.554 -0.045 0.000 2.864 25 T HA 0.777 5.127 4.350 0.000 0.000 0.299 25 T C -1.270 173.408 174.700 -0.036 0.000 1.166 25 T CA -0.841 61.237 62.100 -0.037 0.000 1.007 25 T CB 2.556 71.403 68.868 -0.035 0.000 1.219 25 T HN 0.646 nan 8.240 nan 0.000 0.506 26 D N 0.133 120.518 120.400 -0.025 0.000 2.622 26 D HA 0.407 5.047 4.640 0.000 0.000 0.255 26 D C 0.110 176.406 176.300 -0.006 0.000 1.246 26 D CA -0.882 53.108 54.000 -0.017 0.000 0.795 26 D CB 0.493 41.282 40.800 -0.018 0.000 1.369 26 D HN 0.332 nan 8.370 nan 0.000 0.425 27 L N 0.319 121.546 121.223 0.007 0.000 2.102 27 L HA 0.254 4.594 4.340 0.000 0.000 0.202 27 L C 0.410 177.290 176.870 0.015 0.000 1.076 27 L CA 1.833 56.682 54.840 0.015 0.000 0.761 27 L CB -0.979 41.099 42.059 0.031 0.000 0.921 27 L HN 0.786 nan 8.230 nan 0.000 0.444 28 D N -5.069 115.341 120.400 0.016 0.000 2.946 28 D HA 0.084 4.724 4.640 0.000 0.000 0.337 28 D C 0.475 176.750 176.300 -0.041 0.000 1.332 28 D CA 0.183 54.186 54.000 0.004 0.000 0.935 28 D CB 0.095 40.923 40.800 0.046 0.000 1.440 28 D HN -0.171 nan 8.370 nan 0.000 0.540 29 S N -1.872 113.754 115.700 -0.124 0.000 2.603 29 S HA -0.023 4.447 4.470 0.000 0.000 0.229 29 S C 0.229 174.559 174.600 -0.450 0.000 0.972 29 S CA 0.711 58.739 58.200 -0.286 0.000 0.935 29 S CB -0.787 62.191 63.200 -0.370 0.000 0.769 29 S HN 0.553 nan 8.310 nan 0.000 0.536 30 H N 0.776 119.854 119.070 0.013 0.000 3.058 30 H HA 0.368 4.924 4.556 0.000 0.000 0.266 30 H C 0.789 176.133 175.328 0.027 0.000 1.135 30 H CA 0.209 56.268 56.048 0.017 0.000 1.174 30 H CB 0.737 30.508 29.762 0.015 0.000 1.581 30 H HN 0.497 nan 8.280 nan 0.000 0.553 31 S N 0.430 116.192 115.700 0.103 0.000 2.730 31 S HA 0.719 5.189 4.470 0.000 0.000 0.284 31 S C 0.628 175.277 174.600 0.080 0.000 1.153 31 S CA -0.521 57.735 58.200 0.093 0.000 0.995 31 S CB 1.670 64.911 63.200 0.068 0.000 1.058 31 S HN 0.263 nan 8.310 nan 0.000 0.552 32 A N 0.536 123.420 122.820 0.106 0.000 2.366 32 A HA 0.576 4.896 4.320 0.000 0.000 0.249 32 A C -0.010 177.579 177.584 0.008 0.000 1.084 32 A CA -0.628 51.469 52.037 0.101 0.000 0.794 32 A CB -0.469 18.648 19.000 0.196 0.000 1.034 32 A HN 0.782 nan 8.150 nan 0.000 0.491 33 I N 0.464 121.009 120.570 -0.042 0.000 2.437 33 I HA 0.369 4.539 4.170 0.000 0.000 0.298 33 I C 0.139 176.174 176.117 -0.136 0.000 0.984 33 I CA 0.084 61.343 61.300 -0.068 0.000 1.214 33 I CB 2.073 40.041 38.000 -0.052 0.000 1.365 33 I HN 0.559 nan 8.210 nan 0.000 0.469 34 T N 6.387 120.871 114.554 -0.116 0.000 2.824 34 T HA 0.593 4.943 4.350 0.000 0.000 0.282 34 T C -0.315 174.321 174.700 -0.107 0.000 0.993 34 T CA -0.345 61.666 62.100 -0.147 0.000 0.967 34 T CB 1.163 69.956 68.868 -0.126 0.000 0.960 34 T HN 0.245 nan 8.240 nan 0.000 0.441 35 I N 2.578 123.082 120.570 -0.110 0.000 2.359 35 I HA 0.266 4.436 4.170 0.000 0.000 0.284 35 I C 0.395 176.471 176.117 -0.068 0.000 1.018 35 I CA -0.505 60.751 61.300 -0.072 0.000 1.173 35 I CB 1.343 39.314 38.000 -0.049 0.000 1.326 35 I HN 0.503 nan 8.210 nan 0.000 0.462 36 S N 7.117 122.781 115.700 -0.061 0.000 2.549 36 S HA 0.527 4.997 4.470 0.000 0.000 0.279 36 S C -0.167 174.414 174.600 -0.032 0.000 1.321 36 S CA -0.270 57.898 58.200 -0.053 0.000 1.054 36 S CB 0.477 63.648 63.200 -0.048 0.000 0.899 36 S HN 0.334 nan 8.310 nan 0.000 0.497 37 L N 2.384 123.596 121.223 -0.019 0.000 2.370 37 L HA 0.488 4.828 4.340 0.000 0.000 0.266 37 L C -0.625 176.253 176.870 0.014 0.000 1.002 37 L CA -1.068 53.786 54.840 0.024 0.000 0.818 37 L CB 1.714 43.829 42.059 0.093 0.000 1.325 37 L HN 0.400 nan 8.230 nan 0.000 0.418 38 D N 0.659 121.078 120.400 0.031 0.000 2.348 38 D HA 0.249 4.889 4.640 0.000 0.000 0.253 38 D C 0.375 176.690 176.300 0.026 0.000 1.161 38 D CA 0.749 54.761 54.000 0.021 0.000 0.876 38 D CB 0.784 41.597 40.800 0.022 0.000 1.160 38 D HN 0.627 nan 8.370 nan 0.000 0.459 39 S N 0.789 116.493 115.700 0.007 0.000 3.382 39 S HA -0.216 4.254 4.470 0.000 0.000 0.293 39 S C 0.078 174.673 174.600 -0.009 0.000 1.262 39 S CA 0.689 58.891 58.200 0.004 0.000 0.969 39 S CB -1.186 62.023 63.200 0.014 0.000 1.136 39 S HN 0.581 nan 8.310 nan 0.000 0.635 40 M N -0.349 119.231 119.600 -0.033 0.000 2.569 40 M HA 0.404 4.884 4.480 0.000 0.000 0.279 40 M C -2.781 173.417 176.300 -0.170 0.000 1.253 40 M CA -1.836 53.409 55.300 -0.091 0.000 0.867 40 M CB 1.913 34.466 32.600 -0.080 0.000 1.727 40 M HN -0.240 nan 8.290 nan 0.000 0.467 41 P HA 0.201 nan 4.420 nan 0.000 0.270 41 P C -1.004 176.130 177.300 -0.277 0.000 1.223 41 P CA -0.218 62.651 63.100 -0.386 0.000 0.785 41 P CB 0.336 31.598 31.700 -0.729 0.000 0.923 42 A N 2.343 125.024 122.820 -0.231 0.000 2.386 42 A HA 0.337 4.657 4.320 0.000 0.000 0.248 42 A C 0.207 177.667 177.584 -0.206 0.000 1.082 42 A CA -0.403 51.527 52.037 -0.179 0.000 0.789 42 A CB -0.363 18.534 19.000 -0.172 0.000 1.025 42 A HN 0.492 nan 8.150 nan 0.000 0.490 43 I N 1.796 122.282 120.570 -0.141 0.000 2.342 43 I HA 0.128 4.298 4.170 0.000 0.000 0.291 43 I C -0.330 175.583 176.117 -0.340 0.000 1.010 43 I CA -0.088 61.126 61.300 -0.144 0.000 1.308 43 I CB 0.869 38.868 38.000 -0.001 0.000 1.400 43 I HN 0.674 nan 8.210 nan 0.000 0.488 44 N N 7.344 125.648 118.700 -0.661 0.000 2.399 44 N HA 0.678 5.418 4.740 0.000 0.000 0.295 44 N C -1.085 173.891 175.510 -0.889 0.000 1.048 44 N CA -0.528 51.905 53.050 -1.028 0.000 0.886 44 N CB 2.009 39.274 38.487 -2.037 0.000 1.185 44 N HN 0.400 nan 8.380 nan 0.000 0.487 45 I N 1.182 121.462 120.570 -0.484 0.000 2.534 45 I HA 0.746 4.916 4.170 0.000 0.000 0.288 45 I C -0.771 175.385 176.117 0.065 0.000 1.077 45 I CA -0.741 60.494 61.300 -0.109 0.000 1.051 45 I CB 1.812 39.802 38.000 -0.017 0.000 1.234 45 I HN 0.564 nan 8.210 nan 0.000 0.425 46 A N 5.865 128.842 122.820 0.262 0.000 2.606 46 A HA 0.721 5.041 4.320 0.000 0.000 0.293 46 A C -1.799 175.880 177.584 0.159 0.000 1.082 46 A CA -0.537 51.638 52.037 0.230 0.000 0.685 46 A CB 1.894 21.110 19.000 0.360 0.000 1.284 46 A HN 0.515 nan 8.150 nan 0.000 0.408 47 L N 2.289 123.569 121.223 0.095 0.000 2.283 47 L HA 0.464 4.804 4.340 0.000 0.000 0.287 47 L C -0.168 176.732 176.870 0.049 0.000 1.073 47 L CA 0.007 54.883 54.840 0.059 0.000 0.822 47 L CB 0.518 42.601 42.059 0.039 0.000 1.186 47 L HN 0.780 nan 8.230 nan 0.000 0.436 48 V N 2.083 122.017 119.914 0.032 0.000 2.349 48 V HA 0.504 4.624 4.120 0.000 0.000 0.284 48 V C 0.355 176.449 176.094 0.001 0.000 1.014 48 V CA -0.798 61.500 62.300 -0.002 0.000 0.826 48 V CB 0.876 32.668 31.823 -0.052 0.000 1.009 48 V HN 0.932 nan 8.190 nan 0.000 0.431 49 N N 2.883 121.585 118.700 0.003 0.000 2.756 49 N HA -0.202 4.538 4.740 0.000 0.000 0.248 49 N C 0.410 175.931 175.510 0.018 0.000 1.062 49 N CA 0.746 53.800 53.050 0.007 0.000 0.696 49 N CB -0.790 37.697 38.487 0.001 0.000 0.946 49 N HN 1.126 nan 8.380 nan 0.000 0.548 50 E N -1.268 118.946 120.200 0.023 0.000 3.170 50 E HA -0.279 4.071 4.350 0.000 0.000 0.284 50 E C -0.879 175.742 176.600 0.035 0.000 0.967 50 E CA 1.566 57.985 56.400 0.030 0.000 0.919 50 E CB -0.549 29.169 29.700 0.031 0.000 1.469 50 E HN 0.680 nan 8.360 nan 0.000 0.444 51 Q N -0.681 119.141 119.800 0.036 0.000 2.353 51 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 51 Q C -0.760 175.274 176.000 0.057 0.000 1.045 51 Q CA -0.966 54.866 55.803 0.049 0.000 0.811 51 Q CB 2.496 31.266 28.738 0.052 0.000 1.305 51 Q HN -0.020 nan 8.270 nan 0.000 0.447 52 V N 3.378 123.336 119.914 0.072 0.000 2.455 52 V HA 0.220 4.340 4.120 0.000 0.000 0.273 52 V C -0.077 176.097 176.094 0.134 0.000 1.045 52 V CA 0.129 62.487 62.300 0.098 0.000 0.976 52 V CB 0.757 32.642 31.823 0.103 0.000 0.993 52 V HN 0.738 nan 8.190 nan 0.000 0.475 53 M N 6.012 125.705 119.600 0.154 0.000 2.383 53 M HA 0.626 5.106 4.480 0.000 0.000 0.325 53 M C -1.801 174.653 176.300 0.255 0.000 1.092 53 M CA -0.701 54.703 55.300 0.173 0.000 0.961 53 M CB 1.632 34.309 32.600 0.128 0.000 1.672 53 M HN 0.446 nan 8.290 nan 0.000 0.438 54 L N 5.157 126.431 121.223 0.085 0.000 2.346 54 L HA 0.743 5.083 4.340 0.000 0.000 0.276 54 L C -1.373 175.492 176.870 -0.008 0.000 1.006 54 L CA 0.072 54.810 54.840 -0.170 0.000 0.817 54 L CB 1.675 43.289 42.059 -0.741 0.000 1.272 54 L HN 0.834 nan 8.230 nan 0.000 0.421 55 W N 2.734 123.920 121.300 -0.191 0.000 3.213 55 W HA 0.896 5.556 4.660 0.000 0.000 0.318 55 W C -1.741 174.857 176.519 0.132 0.000 1.248 55 W CA -1.216 56.158 57.345 0.047 0.000 1.187 55 W CB 1.419 30.887 29.460 0.014 0.000 1.403 55 W HN 0.718 nan 8.180 nan 0.000 0.556 56 A N 3.108 126.118 122.820 0.317 0.000 2.398 56 A HA 0.581 4.901 4.320 0.000 0.000 0.301 56 A C -1.485 176.105 177.584 0.011 0.000 1.041 56 A CA -0.945 51.105 52.037 0.022 0.000 0.711 56 A CB 1.146 20.158 19.000 0.020 0.000 1.240 56 A HN 0.601 nan 8.150 nan 0.000 0.420 57 N N 1.842 120.394 118.700 -0.247 0.000 2.439 57 N HA 0.468 5.208 4.740 0.000 0.000 0.249 57 N C -1.428 173.823 175.510 -0.431 0.000 1.003 57 N CA 0.269 53.098 53.050 -0.368 0.000 0.942 57 N CB 0.612 38.534 38.487 -0.942 0.000 1.115 57 N HN 0.489 nan 8.380 nan 0.000 0.505 58 F N 0.375 120.285 119.950 -0.066 0.000 2.399 58 F HA 0.200 4.727 4.527 -0.000 0.000 0.334 58 F C 1.065 176.975 175.800 0.183 0.000 1.097 58 F CA -0.783 57.229 58.000 0.021 0.000 1.076 58 F CB 0.835 39.842 39.000 0.012 0.000 1.162 58 F HN 0.198 nan 8.300 nan 0.000 0.495 59 D N 1.977 122.586 120.400 0.347 0.000 2.493 59 D HA 0.188 4.828 4.640 0.000 0.000 0.240 59 D C -0.018 176.431 176.300 0.247 0.000 1.142 59 D CA 0.273 54.463 54.000 0.317 0.000 0.872 59 D CB 0.808 41.724 40.800 0.194 0.000 1.173 59 D HN 0.602 nan 8.370 nan 0.000 0.467 60 A N 4.670 127.607 122.820 0.196 0.000 2.524 60 A HA 0.314 4.634 4.320 0.000 0.000 0.250 60 A C -1.793 175.839 177.584 0.080 0.000 1.078 60 A CA -0.884 51.230 52.037 0.128 0.000 0.761 60 A CB -0.215 18.835 19.000 0.083 0.000 1.012 60 A HN 0.367 nan 8.150 nan 0.000 0.500 61 P HA 0.263 nan 4.420 nan 0.000 0.276 61 P C 0.115 177.429 177.300 0.024 0.000 1.244 61 P CA -0.342 62.779 63.100 0.035 0.000 0.801 61 P CB 0.903 32.612 31.700 0.016 0.000 1.006 62 S N 0.234 115.944 115.700 0.017 0.000 2.589 62 S HA 0.047 4.517 4.470 0.000 0.000 0.265 62 S C 0.817 175.421 174.600 0.008 0.000 1.342 62 S CA -0.222 57.985 58.200 0.011 0.000 1.005 62 S CB 0.122 63.328 63.200 0.009 0.000 0.909 62 S HN 0.343 nan 8.310 nan 0.000 0.555 63 D N 0.567 120.971 120.400 0.006 0.000 2.123 63 D HA -0.122 4.518 4.640 0.000 0.000 0.196 63 D C 2.039 178.340 176.300 0.002 0.000 0.992 63 D CA 1.641 55.643 54.000 0.004 0.000 0.833 63 D CB -0.767 40.035 40.800 0.003 0.000 0.954 63 D HN 0.543 nan 8.370 nan 0.000 0.455 64 V N -0.595 119.321 119.914 0.002 0.000 2.515 64 V HA -0.138 3.982 4.120 0.000 0.000 0.250 64 V C 2.197 178.292 176.094 0.001 0.000 1.058 64 V CA 1.407 63.708 62.300 0.002 0.000 1.064 64 V CB -0.554 31.270 31.823 0.001 0.000 0.675 64 V HN -0.067 nan 8.190 nan 0.000 0.461 65 K N 0.768 121.169 120.400 0.002 0.000 2.057 65 K HA -0.052 4.268 4.320 0.000 0.000 0.206 65 K C 1.874 178.471 176.600 -0.005 0.000 1.050 65 K CA 1.750 58.037 56.287 -0.001 0.000 0.935 65 K CB -0.835 31.666 32.500 0.002 0.000 0.715 65 K HN 0.452 nan 8.250 nan 0.000 0.439 66 L N 1.254 122.474 121.223 -0.005 0.000 2.083 66 L HA -0.105 4.236 4.340 0.000 0.000 0.209 66 L C 2.463 179.331 176.870 -0.004 0.000 1.083 66 L CA 1.825 56.659 54.840 -0.010 0.000 0.752 66 L CB -0.633 41.422 42.059 -0.008 0.000 0.899 66 L HN 0.440 nan 8.230 nan 0.000 0.433 67 Q N -1.091 118.709 119.800 0.001 0.000 2.084 67 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 67 Q C 2.186 178.191 176.000 0.009 0.000 0.978 67 Q CA 2.080 57.886 55.803 0.005 0.000 0.844 67 Q CB -0.087 28.652 28.738 0.003 0.000 0.898 67 Q HN 0.679 nan 8.270 nan 0.000 0.426 68 S N -1.285 114.419 115.700 0.006 0.000 2.453 68 S HA 0.034 4.504 4.470 0.000 0.000 0.231 68 S C 1.622 176.232 174.600 0.017 0.000 1.005 68 S CA 0.936 59.141 58.200 0.009 0.000 0.949 68 S CB 0.243 63.445 63.200 0.003 0.000 0.774 68 S HN 0.178 nan 8.310 nan 0.000 0.510 69 S N 0.558 116.264 115.700 0.010 0.000 2.559 69 S HA 0.578 5.048 4.470 0.000 0.000 0.226 69 S C 1.806 176.412 174.600 0.010 0.000 1.000 69 S CA 0.142 58.345 58.200 0.006 0.000 0.948 69 S CB 0.272 63.458 63.200 -0.025 0.000 0.870 69 S HN 0.658 nan 8.310 nan 0.000 0.497 70 A N 0.920 123.756 122.820 0.027 0.000 1.883 70 A HA -0.181 4.139 4.320 0.000 0.000 0.217 70 A C 1.729 179.344 177.584 0.052 0.000 1.186 70 A CA 1.635 53.687 52.037 0.026 0.000 0.624 70 A CB -0.956 18.064 19.000 0.034 0.000 0.822 70 A HN 0.649 nan 8.150 nan 0.000 0.444 71 Y N 1.282 121.562 120.300 -0.033 0.000 2.128 71 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 71 Y C 2.384 178.262 175.900 -0.037 0.000 1.154 71 Y CA 2.138 60.220 58.100 -0.030 0.000 1.149 71 Y CB -0.193 38.252 38.460 -0.025 0.000 0.976 71 Y HN 0.370 nan 8.280 nan 0.000 0.505 72 N N 0.550 119.194 118.700 -0.094 0.000 2.120 72 N HA -0.194 4.546 4.740 0.000 0.000 0.188 72 N C 1.874 177.270 175.510 -0.190 0.000 1.024 72 N CA 1.966 54.903 53.050 -0.188 0.000 0.852 72 N CB -0.253 38.191 38.487 -0.072 0.000 1.003 72 N HN 0.456 nan 8.380 nan 0.000 0.424 73 I N 0.740 121.229 120.570 -0.135 0.000 2.286 73 I HA -0.204 3.966 4.170 0.000 0.000 0.245 73 I C 2.308 178.343 176.117 -0.136 0.000 1.104 73 I CA 0.472 61.690 61.300 -0.137 0.000 1.397 73 I CB -0.106 37.827 38.000 -0.112 0.000 1.072 73 I HN 0.038 nan 8.210 nan 0.000 0.417 74 L N 1.163 122.309 121.223 -0.127 0.000 2.017 74 L HA -0.189 4.151 4.340 0.000 0.000 0.208 74 L C 2.124 178.906 176.870 -0.148 0.000 1.073 74 L CA 1.916 56.689 54.840 -0.112 0.000 0.745 74 L CB -1.006 41.009 42.059 -0.073 0.000 0.894 74 L HN 0.193 nan 8.230 nan 0.000 0.432 75 N N -0.424 118.131 118.700 -0.243 0.000 2.166 75 N HA -0.191 4.549 4.740 0.000 0.000 0.186 75 N C 1.808 177.222 175.510 -0.161 0.000 1.019 75 N CA 1.573 54.476 53.050 -0.246 0.000 0.856 75 N CB -0.465 37.781 38.487 -0.402 0.000 0.993 75 N HN 0.352 nan 8.380 nan 0.000 0.426 76 L N 0.583 121.711 121.223 -0.159 0.000 2.017 76 L HA -0.037 4.303 4.340 0.000 0.000 0.208 76 L C 1.864 178.679 176.870 -0.091 0.000 1.073 76 L CA 1.543 56.309 54.840 -0.124 0.000 0.745 76 L CB -0.494 41.476 42.059 -0.148 0.000 0.894 76 L HN 0.012 nan 8.230 nan 0.000 0.432 77 M N -0.925 118.618 119.600 -0.095 0.000 2.296 77 M HA -0.078 4.402 4.480 0.000 0.000 0.265 77 M C 2.137 178.412 176.300 -0.041 0.000 1.064 77 M CA 1.305 56.564 55.300 -0.068 0.000 1.109 77 M CB -1.180 31.376 32.600 -0.074 0.000 1.396 77 M HN 0.269 nan 8.290 nan 0.000 0.430 78 L N -0.964 120.231 121.223 -0.047 0.000 2.554 78 L HA 0.087 4.427 4.340 0.000 0.000 0.226 78 L C 0.659 177.524 176.870 -0.009 0.000 1.137 78 L CA -0.227 54.597 54.840 -0.027 0.000 0.863 78 L CB -0.260 41.776 42.059 -0.038 0.000 0.985 78 L HN 0.223 nan 8.230 nan 0.000 0.451 79 M N 0.776 120.372 119.600 -0.006 0.000 2.217 79 M HA 0.058 4.538 4.480 0.000 0.000 0.352 79 M C -0.003 176.337 176.300 0.067 0.000 1.376 79 M CA -0.070 55.242 55.300 0.020 0.000 1.107 79 M CB 0.220 32.833 32.600 0.022 0.000 1.723 79 M HN 0.048 nan 8.290 nan 0.000 0.461 80 N N 2.258 120.994 118.700 0.060 0.000 2.479 80 N HA 0.194 4.934 4.740 0.000 0.000 0.257 80 N C -1.357 174.245 175.510 0.154 0.000 1.232 80 N CA 0.365 53.466 53.050 0.085 0.000 0.920 80 N CB 0.519 39.025 38.487 0.033 0.000 1.105 80 N HN 0.461 nan 8.380 nan 0.000 0.444 81 F N 0.775 120.735 119.950 0.015 0.000 2.610 81 F HA 0.222 4.749 4.527 -0.000 0.000 0.355 81 F C 1.037 176.832 175.800 -0.008 0.000 1.140 81 F CA -0.459 57.568 58.000 0.046 0.000 1.037 81 F CB 0.756 39.822 39.000 0.109 0.000 1.287 81 F HN 0.363 nan 8.300 nan 0.000 0.457 82 S N 3.277 118.749 115.700 -0.380 0.000 2.419 82 S HA -0.201 4.269 4.470 0.000 0.000 0.233 82 S C 1.245 175.571 174.600 -0.456 0.000 1.016 82 S CA 1.326 59.238 58.200 -0.480 0.000 0.974 82 S CB -0.308 62.428 63.200 -0.774 0.000 0.786 82 S HN 0.761 nan 8.310 nan 0.000 0.492 83 Y N 1.131 121.300 120.300 -0.218 0.000 2.482 83 Y HA 0.305 4.855 4.550 -0.000 0.000 0.270 83 Y C 1.445 177.551 175.900 0.344 0.000 1.152 83 Y CA -0.252 57.826 58.100 -0.036 0.000 1.292 83 Y CB -0.069 38.254 38.460 -0.229 0.000 1.070 83 Y HN 0.101 nan 8.280 nan 0.000 0.528 84 S N 1.215 117.231 115.700 0.528 0.000 2.580 84 S HA 0.125 4.595 4.470 0.000 0.000 0.274 84 S C 1.500 176.265 174.600 0.276 0.000 1.329 84 S CA -0.635 57.817 58.200 0.421 0.000 1.036 84 S CB 0.465 63.906 63.200 0.402 0.000 0.919 84 S HN 0.440 nan 8.310 nan 0.000 0.515 85 I N 1.819 122.516 120.570 0.212 0.000 2.614 85 I HA -0.017 4.153 4.170 0.000 0.000 0.258 85 I C 1.128 177.318 176.117 0.121 0.000 1.189 85 I CA 1.255 62.647 61.300 0.152 0.000 1.462 85 I CB -0.469 37.602 38.000 0.118 0.000 1.092 85 I HN 0.657 nan 8.210 nan 0.000 0.442 86 N N 0.821 119.596 118.700 0.125 0.000 2.197 86 N HA 0.014 4.754 4.740 0.000 0.000 0.228 86 N C 0.498 176.070 175.510 0.103 0.000 1.212 86 N CA 0.223 53.331 53.050 0.097 0.000 0.883 86 N CB -0.057 38.477 38.487 0.079 0.000 1.107 86 N HN 0.561 nan 8.380 nan 0.000 0.519 87 E N -0.613 119.671 120.200 0.139 0.000 3.628 87 E HA -0.165 4.185 4.350 0.000 0.000 0.309 87 E C -1.164 175.536 176.600 0.166 0.000 0.839 87 E CA 0.589 57.073 56.400 0.139 0.000 1.123 87 E CB -1.004 28.745 29.700 0.081 0.000 1.568 87 E HN 0.486 nan 8.360 nan 0.000 0.440 88 L N -0.448 120.873 121.223 0.165 0.000 2.341 88 L HA 0.642 4.982 4.340 0.000 0.000 0.254 88 L C -0.093 176.824 176.870 0.079 0.000 1.040 88 L CA -1.256 53.661 54.840 0.128 0.000 0.837 88 L CB 1.957 44.055 42.059 0.066 0.000 1.425 88 L HN -0.208 nan 8.230 nan 0.000 0.414 89 V N 0.449 120.364 119.914 0.003 0.000 2.532 89 V HA 0.324 4.444 4.120 0.000 0.000 0.295 89 V C -0.251 175.841 176.094 -0.003 0.000 1.041 89 V CA -0.593 61.666 62.300 -0.068 0.000 0.926 89 V CB 1.634 33.365 31.823 -0.155 0.000 0.992 89 V HN 0.677 nan 8.190 nan 0.000 0.457 90 E N 3.315 123.541 120.200 0.044 0.000 2.222 90 E HA 0.600 4.950 4.350 0.000 0.000 0.272 90 E C -1.094 175.521 176.600 0.024 0.000 0.982 90 E CA -0.651 55.758 56.400 0.015 0.000 0.842 90 E CB 2.218 31.970 29.700 0.086 0.000 1.144 90 E HN 0.440 nan 8.360 nan 0.000 0.397 91 L N 2.998 124.159 121.223 -0.104 0.000 2.325 91 L HA 0.370 4.710 4.340 0.000 0.000 0.281 91 L C -0.838 175.911 176.870 -0.202 0.000 1.004 91 L CA -0.554 54.250 54.840 -0.060 0.000 0.823 91 L CB 0.908 42.926 42.059 -0.069 0.000 1.236 91 L HN 0.511 nan 8.230 nan 0.000 0.415 92 H N 3.663 122.766 119.070 0.056 0.000 2.538 92 H HA 0.387 4.943 4.556 -0.000 0.000 0.353 92 H C -0.911 174.459 175.328 0.071 0.000 1.109 92 H CA -0.748 55.331 56.048 0.051 0.000 1.192 92 H CB 2.669 32.458 29.762 0.044 0.000 1.555 92 H HN 0.464 nan 8.280 nan 0.000 0.518 93 R N 1.850 122.438 120.500 0.147 0.000 2.445 93 R HA 0.422 4.762 4.340 0.000 0.000 0.308 93 R C -0.736 175.630 176.300 0.110 0.000 0.961 93 R CA -0.429 55.741 56.100 0.117 0.000 0.862 93 R CB 0.990 31.329 30.300 0.064 0.000 1.144 93 R HN 0.739 nan 8.270 nan 0.000 0.447 94 S N 1.614 117.380 115.700 0.111 0.000 2.745 94 S HA 0.270 4.740 4.470 0.000 0.000 0.306 94 S C 0.139 174.758 174.600 0.032 0.000 1.137 94 S CA -0.764 57.478 58.200 0.069 0.000 0.900 94 S CB 1.584 64.832 63.200 0.080 0.000 1.176 94 S HN 0.637 nan 8.310 nan 0.000 0.520 95 D N 0.539 120.936 120.400 -0.005 0.000 2.149 95 D HA -0.044 4.596 4.640 0.000 0.000 0.198 95 D C 1.611 177.872 176.300 -0.066 0.000 0.990 95 D CA 1.749 55.731 54.000 -0.029 0.000 0.839 95 D CB 0.057 40.834 40.800 -0.039 0.000 0.948 95 D HN 0.733 nan 8.370 nan 0.000 0.460 96 E N -1.984 118.127 120.200 -0.149 0.000 2.201 96 E HA 0.077 4.427 4.350 0.000 0.000 0.193 96 E C -0.061 176.373 176.600 -0.277 0.000 0.957 96 E CA 0.293 56.499 56.400 -0.322 0.000 0.858 96 E CB 0.461 29.772 29.700 -0.648 0.000 0.816 96 E HN 0.327 nan 8.360 nan 0.000 0.475 97 Y N -0.143 120.202 120.300 0.075 0.000 2.570 97 Y HA 0.447 4.997 4.550 -0.000 0.000 0.345 97 Y C -0.841 175.131 175.900 0.119 0.000 1.014 97 Y CA -1.587 56.577 58.100 0.106 0.000 1.063 97 Y CB 1.768 40.302 38.460 0.122 0.000 1.272 97 Y HN -0.102 nan 8.280 nan 0.000 0.477 98 L N 3.037 124.468 121.223 0.345 0.000 2.294 98 L HA 0.377 4.717 4.340 0.000 0.000 0.283 98 L C -0.716 176.336 176.870 0.304 0.000 1.015 98 L CA -0.348 54.634 54.840 0.236 0.000 0.831 98 L CB 1.152 43.294 42.059 0.138 0.000 1.217 98 L HN 0.643 nan 8.230 nan 0.000 0.420 99 Q N 3.844 123.815 119.800 0.284 0.000 2.271 99 Q HA 0.413 4.753 4.340 0.000 0.000 0.258 99 Q C -1.508 174.676 176.000 0.307 0.000 0.936 99 Q CA -0.897 55.094 55.803 0.315 0.000 0.909 99 Q CB 1.772 30.682 28.738 0.287 0.000 1.253 99 Q HN 0.637 nan 8.270 nan 0.000 0.440 100 L N 4.632 126.063 121.223 0.347 0.000 2.276 100 L HA 0.486 4.826 4.340 0.000 0.000 0.286 100 L C -0.788 176.358 176.870 0.460 0.000 1.061 100 L CA 0.337 55.354 54.840 0.295 0.000 0.807 100 L CB 1.130 43.294 42.059 0.176 0.000 1.177 100 L HN 0.668 nan 8.230 nan 0.000 0.429 101 R N 3.626 124.360 120.500 0.390 0.000 2.651 101 R HA 0.799 5.139 4.340 0.000 0.000 0.278 101 R C -2.217 174.212 176.300 0.215 0.000 1.010 101 R CA -0.612 55.692 56.100 0.339 0.000 0.896 101 R CB 2.179 32.633 30.300 0.256 0.000 1.211 101 R HN 0.478 nan 8.270 nan 0.000 0.456 102 V N 4.408 124.377 119.914 0.092 0.000 2.888 102 V HA 0.538 4.658 4.120 0.000 0.000 0.309 102 V C -1.515 174.600 176.094 0.035 0.000 1.114 102 V CA -0.568 61.738 62.300 0.011 0.000 0.940 102 V CB 2.497 34.222 31.823 -0.163 0.000 1.021 102 V HN 0.549 nan 8.190 nan 0.000 0.426 103 V N 7.026 126.992 119.914 0.087 0.000 2.384 103 V HA 0.540 4.660 4.120 0.000 0.000 0.287 103 V C -0.189 176.009 176.094 0.173 0.000 1.020 103 V CA -0.645 61.721 62.300 0.110 0.000 0.850 103 V CB 1.552 33.428 31.823 0.088 0.000 0.987 103 V HN 0.642 nan 8.190 nan 0.000 0.436 104 I N 4.012 124.704 120.570 0.203 0.000 2.396 104 I HA 0.357 4.527 4.170 0.000 0.000 0.292 104 I C 0.638 176.907 176.117 0.253 0.000 0.999 104 I CA -0.646 60.831 61.300 0.296 0.000 1.310 104 I CB 1.121 39.328 38.000 0.346 0.000 1.404 104 I HN 0.589 nan 8.210 nan 0.000 0.496 105 K N 3.172 123.755 120.400 0.305 0.000 2.414 105 K HA -0.062 4.258 4.320 0.000 0.000 0.272 105 K C 0.715 177.365 176.600 0.083 0.000 0.993 105 K CA 0.026 56.412 56.287 0.165 0.000 0.964 105 K CB 0.603 33.179 32.500 0.127 0.000 0.925 105 K HN 0.486 nan 8.250 nan 0.000 0.487 106 D N 2.109 122.529 120.400 0.032 0.000 2.221 106 D HA -0.162 4.478 4.640 0.000 0.000 0.204 106 D C 0.439 176.752 176.300 0.022 0.000 0.982 106 D CA 1.510 55.539 54.000 0.048 0.000 0.857 106 D CB 0.172 41.025 40.800 0.088 0.000 0.934 106 D HN 0.520 nan 8.370 nan 0.000 0.475 107 D N -1.225 119.060 120.400 -0.191 0.000 2.265 107 D HA -0.172 4.468 4.640 0.000 0.000 0.208 107 D C 0.536 176.661 176.300 -0.293 0.000 0.977 107 D CA 0.915 54.703 54.000 -0.354 0.000 0.871 107 D CB -0.078 40.255 40.800 -0.778 0.000 0.925 107 D HN 0.468 nan 8.370 nan 0.000 0.485 108 Y N -0.706 119.705 120.300 0.185 0.000 2.584 108 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 108 Y C 1.199 177.190 175.900 0.152 0.000 1.177 108 Y CA -0.604 57.614 58.100 0.197 0.000 1.216 108 Y CB 0.197 38.825 38.460 0.280 0.000 1.172 108 Y HN -0.069 nan 8.280 nan 0.000 0.529 109 V N -3.645 116.298 119.914 0.048 0.000 3.085 109 V HA 0.330 4.450 4.120 0.000 0.000 0.345 109 V C 0.243 176.004 176.094 -0.556 0.000 1.397 109 V CA 0.200 62.356 62.300 -0.239 0.000 1.165 109 V CB -0.406 31.231 31.823 -0.310 0.000 1.153 109 V HN 0.336 nan 8.190 nan 0.000 0.495 110 H N 0.237 119.325 119.070 0.030 0.000 2.767 110 H HA 0.475 5.031 4.556 -0.000 0.000 0.260 110 H C -0.760 174.584 175.328 0.026 0.000 1.172 110 H CA 0.025 56.074 56.048 0.002 0.000 1.048 110 H CB 1.054 30.818 29.762 0.003 0.000 1.697 110 H HN 0.560 nan 8.280 nan 0.000 0.606 111 D N -0.048 120.420 120.400 0.114 0.000 2.478 111 D HA 0.139 4.779 4.640 0.000 0.000 0.240 111 D C 1.280 177.651 176.300 0.117 0.000 1.364 111 D CA -0.435 53.634 54.000 0.115 0.000 0.987 111 D CB 1.170 42.057 40.800 0.145 0.000 1.328 111 D HN 0.278 nan 8.370 nan 0.000 0.584 112 G N 2.823 111.675 108.800 0.086 0.000 2.448 112 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 112 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 112 G C 1.582 176.560 174.900 0.129 0.000 1.127 112 G CA 0.570 45.737 45.100 0.113 0.000 0.766 112 G HN 0.602 nan 8.290 nan 0.000 0.552 113 I N 0.217 120.842 120.570 0.092 0.000 2.252 113 I HA -0.119 4.051 4.170 0.000 0.000 0.245 113 I C 2.682 178.831 176.117 0.054 0.000 1.102 113 I CA 0.413 61.752 61.300 0.065 0.000 1.385 113 I CB -0.190 37.840 38.000 0.049 0.000 1.064 113 I HN 0.016 nan 8.210 nan 0.000 0.414 114 V N 0.312 120.275 119.914 0.082 0.000 2.358 114 V HA -0.280 3.840 4.120 0.000 0.000 0.246 114 V C 2.248 178.326 176.094 -0.026 0.000 1.047 114 V CA 1.791 64.118 62.300 0.045 0.000 1.035 114 V CB -0.636 31.276 31.823 0.148 0.000 0.658 114 V HN 0.331 nan 8.190 nan 0.000 0.452 115 F N 0.966 120.875 119.950 -0.068 0.000 2.269 115 F HA -0.100 4.427 4.527 0.000 0.000 0.301 115 F C 2.268 178.020 175.800 -0.080 0.000 1.082 115 F CA 1.044 58.992 58.000 -0.087 0.000 1.360 115 F CB -0.183 38.793 39.000 -0.039 0.000 1.041 115 F HN 0.096 nan 8.300 nan 0.000 0.512 116 A N -0.185 122.656 122.820 0.035 0.000 1.902 116 A HA -0.247 4.073 4.320 0.000 0.000 0.217 116 A C 2.001 179.534 177.584 -0.085 0.000 1.181 116 A CA 1.876 53.906 52.037 -0.013 0.000 0.623 116 A CB -0.790 18.220 19.000 0.017 0.000 0.818 116 A HN 0.408 nan 8.150 nan 0.000 0.443 117 E N 0.304 120.424 120.200 -0.135 0.000 2.110 117 E HA -0.122 4.228 4.350 0.000 0.000 0.193 117 E C 1.659 178.116 176.600 -0.239 0.000 0.988 117 E CA 1.317 57.631 56.400 -0.143 0.000 0.804 117 E CB -0.413 29.195 29.700 -0.152 0.000 0.745 117 E HN 0.648 nan 8.360 nan 0.000 0.458 118 I N -0.018 120.243 120.570 -0.514 0.000 2.179 118 I HA -0.267 3.903 4.170 0.000 0.000 0.242 118 I C 2.274 178.276 176.117 -0.192 0.000 1.088 118 I CA 0.894 61.870 61.300 -0.539 0.000 1.357 118 I CB -0.236 37.293 38.000 -0.785 0.000 1.051 118 I HN 0.149 nan 8.210 nan 0.000 0.409 119 L N -0.212 120.834 121.223 -0.295 0.000 2.046 119 L HA -0.265 4.075 4.340 0.000 0.000 0.208 119 L C 2.720 179.661 176.870 0.117 0.000 1.077 119 L CA 1.533 56.319 54.840 -0.091 0.000 0.747 119 L CB -0.806 41.185 42.059 -0.114 0.000 0.896 119 L HN 0.336 nan 8.230 nan 0.000 0.432 120 H N 0.252 119.321 119.070 -0.003 0.000 2.321 120 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 120 H C 2.140 177.565 175.328 0.162 0.000 1.087 120 H CA 2.001 58.082 56.048 0.055 0.000 1.319 120 H CB 0.151 29.909 29.762 -0.006 0.000 1.379 120 H HN 0.299 nan 8.280 nan 0.000 0.501 121 E N -0.823 119.451 120.200 0.124 0.000 2.106 121 E HA -0.144 4.206 4.350 0.000 0.000 0.192 121 E C 1.928 178.696 176.600 0.280 0.000 0.984 121 E CA 0.844 57.339 56.400 0.159 0.000 0.806 121 E CB -0.206 29.621 29.700 0.212 0.000 0.750 121 E HN 0.470 nan 8.360 nan 0.000 0.458 122 F N 0.433 120.511 119.950 0.213 0.000 2.134 122 F HA -0.270 4.257 4.527 0.000 0.000 0.299 122 F C 2.285 178.119 175.800 0.057 0.000 1.097 122 F CA 1.426 59.486 58.000 0.099 0.000 1.264 122 F CB -0.146 38.870 39.000 0.027 0.000 1.001 122 F HN 0.031 nan 8.300 nan 0.000 0.479 123 Y N 1.131 121.442 120.300 0.019 0.000 2.181 123 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 123 Y C 2.430 178.237 175.900 -0.155 0.000 1.146 123 Y CA 2.081 60.135 58.100 -0.077 0.000 1.164 123 Y CB -0.597 37.838 38.460 -0.041 0.000 0.982 123 Y HN 0.174 nan 8.280 nan 0.000 0.515 124 Q N -0.405 119.331 119.800 -0.108 0.000 2.124 124 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 124 Q C 2.223 178.095 176.000 -0.214 0.000 0.977 124 Q CA 1.257 56.951 55.803 -0.182 0.000 0.850 124 Q CB -0.087 28.560 28.738 -0.151 0.000 0.901 124 Q HN 0.379 nan 8.270 nan 0.000 0.429 125 R N 0.312 120.686 120.500 -0.210 0.000 2.092 125 R HA -0.040 4.300 4.340 0.000 0.000 0.231 125 R C 2.062 178.165 176.300 -0.328 0.000 1.119 125 R CA 1.187 57.138 56.100 -0.249 0.000 0.970 125 R CB -0.542 29.592 30.300 -0.276 0.000 0.864 125 R HN 0.386 nan 8.270 nan 0.000 0.440 126 M N 0.545 119.903 119.600 -0.403 0.000 2.117 126 M HA -0.140 4.340 4.480 0.000 0.000 0.262 126 M C 2.018 178.197 176.300 -0.202 0.000 1.065 126 M CA 1.590 56.749 55.300 -0.235 0.000 1.114 126 M CB -0.256 32.201 32.600 -0.239 0.000 1.361 126 M HN 0.157 nan 8.290 nan 0.000 0.408 127 E N 0.509 120.495 120.200 -0.357 0.000 2.077 127 E HA -0.189 4.162 4.350 0.000 0.000 0.193 127 E C 1.914 178.398 176.600 -0.193 0.000 0.989 127 E CA 1.260 57.480 56.400 -0.300 0.000 0.800 127 E CB -0.168 29.330 29.700 -0.336 0.000 0.746 127 E HN 0.524 nan 8.360 nan 0.000 0.452 128 I N 0.622 121.073 120.570 -0.198 0.000 2.202 128 I HA -0.257 3.913 4.170 0.000 0.000 0.242 128 I C 2.455 178.453 176.117 -0.199 0.000 1.091 128 I CA 0.515 61.715 61.300 -0.167 0.000 1.368 128 I CB -0.125 37.782 38.000 -0.155 0.000 1.058 128 I HN 0.137 nan 8.210 nan 0.000 0.410 129 L N 1.211 122.263 121.223 -0.285 0.000 2.017 129 L HA -0.223 4.117 4.340 0.000 0.000 0.208 129 L C 2.125 178.761 176.870 -0.390 0.000 1.073 129 L CA 1.969 56.562 54.840 -0.413 0.000 0.745 129 L CB -1.005 40.643 42.059 -0.686 0.000 0.894 129 L HN 0.216 nan 8.230 nan 0.000 0.432 130 N N -0.415 118.121 118.700 -0.274 0.000 2.149 130 N HA -0.152 4.588 4.740 0.000 0.000 0.188 130 N C 1.846 177.323 175.510 -0.055 0.000 1.019 130 N CA 1.556 54.583 53.050 -0.039 0.000 0.857 130 N CB -0.552 38.006 38.487 0.118 0.000 0.997 130 N HN 0.454 nan 8.380 nan 0.000 0.426 131 G N -0.582 108.168 108.800 -0.083 0.000 2.471 131 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 131 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 131 G C 1.193 176.057 174.900 -0.059 0.000 1.125 131 G CA 1.158 46.222 45.100 -0.060 0.000 0.775 131 G HN 0.378 nan 8.290 nan 0.000 0.548 132 V N -2.320 117.540 119.914 -0.089 0.000 3.578 132 V HA 0.520 4.640 4.120 0.000 0.000 0.290 132 V C 0.840 176.891 176.094 -0.071 0.000 1.376 132 V CA -0.345 61.910 62.300 -0.074 0.000 1.083 132 V CB -0.335 31.437 31.823 -0.085 0.000 0.911 132 V HN 0.111 nan 8.190 nan 0.000 0.433 133 L N 0.000 121.178 121.223 -0.076 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 133 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502