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 2air_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 T N 0.878 115.316 114.554 -0.193 0.000 2.965 2 T HA 0.503 4.853 4.350 0.000 0.000 0.306 2 T C -0.735 173.858 174.700 -0.179 0.000 0.991 2 T CA -0.658 61.348 62.100 -0.157 0.000 1.001 2 T CB 0.604 69.436 68.868 -0.060 0.000 0.984 2 T HN 0.577 nan 8.240 nan 0.000 0.446 3 H N 3.398 122.471 119.070 0.004 0.000 3.086 3 H HA 0.094 4.651 4.556 0.000 0.000 0.265 3 H C 0.852 176.183 175.328 0.006 0.000 1.092 3 H CA -0.132 55.919 56.048 0.005 0.000 1.487 3 H CB 0.898 30.663 29.762 0.005 0.000 1.514 3 H HN 0.751 nan 8.280 nan 0.000 0.497 4 D N 3.126 123.575 120.400 0.082 0.000 2.087 4 D HA -0.162 4.478 4.640 0.000 0.000 0.210 4 D C 0.566 176.900 176.300 0.056 0.000 0.973 4 D CA 0.444 54.476 54.000 0.053 0.000 0.882 4 D CB 0.231 41.050 40.800 0.031 0.000 1.019 4 D HN 0.445 nan 8.370 nan 0.000 0.450 5 N N 1.232 119.962 118.700 0.050 0.000 2.189 5 N HA -0.139 4.601 4.740 0.000 0.000 0.243 5 N C 0.060 175.593 175.510 0.038 0.000 1.235 5 N CA 0.569 53.643 53.050 0.040 0.000 0.843 5 N CB 0.357 38.866 38.487 0.036 0.000 1.089 5 N HN 0.244 nan 8.380 nan 0.000 0.454 6 K N 2.961 123.380 120.400 0.031 0.000 2.316 6 K HA 0.391 4.711 4.320 0.000 0.000 0.267 6 K C -1.219 175.395 176.600 0.023 0.000 1.025 6 K CA -0.507 55.796 56.287 0.027 0.000 0.896 6 K CB -0.158 32.358 32.500 0.027 0.000 1.124 6 K HN 0.494 nan 8.250 nan 0.000 0.451 7 L N 0.640 121.872 121.223 0.015 0.000 2.948 7 L HA 0.312 4.652 4.340 0.000 0.000 0.248 7 L C -1.591 175.277 176.870 -0.003 0.000 0.977 7 L CA -0.323 54.522 54.840 0.009 0.000 1.002 7 L CB 1.529 43.594 42.059 0.011 0.000 1.519 7 L HN 0.422 nan 8.230 nan 0.000 0.422 8 Q N 1.557 121.353 119.800 -0.007 0.000 2.248 8 Q HA 0.399 4.739 4.340 0.000 0.000 0.324 8 Q C -0.227 175.764 176.000 -0.015 0.000 0.867 8 Q CA 0.245 56.038 55.803 -0.016 0.000 1.101 8 Q CB 1.605 30.334 28.738 -0.016 0.000 1.328 8 Q HN 0.880 nan 8.270 nan 0.000 0.408 9 V N 1.055 120.961 119.914 -0.013 0.000 5.616 9 V HA -0.294 3.826 4.120 0.000 0.000 0.301 9 V C 1.006 177.093 176.094 -0.012 0.000 0.564 9 V CA 1.841 64.133 62.300 -0.012 0.000 0.653 9 V CB -1.133 30.680 31.823 -0.016 0.000 0.372 9 V HN 0.374 nan 8.190 nan 0.000 1.029 10 E N 0.567 120.761 120.200 -0.009 0.000 2.329 10 E HA 0.426 4.776 4.350 0.000 0.000 0.189 10 E C 1.460 178.054 176.600 -0.011 0.000 0.997 10 E CA 0.821 57.216 56.400 -0.009 0.000 1.062 10 E CB -0.027 29.670 29.700 -0.005 0.000 1.260 10 E HN 0.730 nan 8.360 nan 0.000 0.490 11 A N 2.119 124.934 122.820 -0.009 0.000 3.078 11 A HA 0.505 4.825 4.320 0.000 0.000 0.279 11 A C -0.172 177.395 177.584 -0.028 0.000 1.594 11 A CA -0.010 52.017 52.037 -0.016 0.000 1.301 11 A CB -1.024 17.972 19.000 -0.007 0.000 1.162 11 A HN 0.172 nan 8.150 nan 0.000 0.585 12 I N 0.900 121.452 120.570 -0.030 0.000 2.599 12 I HA 0.432 4.602 4.170 0.000 0.000 0.285 12 I C -0.573 175.524 176.117 -0.034 0.000 1.168 12 I CA -0.299 60.981 61.300 -0.033 0.000 1.060 12 I CB 1.932 39.920 38.000 -0.019 0.000 1.249 12 I HN 0.555 nan 8.210 nan 0.000 0.442 13 K N 4.021 124.397 120.400 -0.040 0.000 2.894 13 K HA 0.191 4.511 4.320 0.000 0.000 0.293 13 K C -0.085 176.495 176.600 -0.034 0.000 1.091 13 K CA -0.773 55.491 56.287 -0.039 0.000 0.865 13 K CB 1.221 33.692 32.500 -0.047 0.000 1.441 13 K HN 0.676 nan 8.250 nan 0.000 0.361 14 R N 0.788 121.271 120.500 -0.029 0.000 2.339 14 R HA 0.115 4.455 4.340 0.000 0.000 0.199 14 R C 0.559 176.829 176.300 -0.049 0.000 1.018 14 R CA 0.718 56.830 56.100 0.020 0.000 1.036 14 R CB -0.094 30.226 30.300 0.033 0.000 0.899 14 R HN 0.483 nan 8.270 nan 0.000 0.473 15 G N 0.301 109.018 108.800 -0.138 0.000 2.631 15 G HA2 0.149 4.109 3.960 0.000 0.000 0.271 15 G HA3 0.149 4.109 3.960 0.000 0.000 0.271 15 G C -0.785 174.116 174.900 0.002 0.000 1.302 15 G CA -0.447 44.505 45.100 -0.247 0.000 1.002 15 G HN 0.185 nan 8.290 nan 0.000 0.519 16 T N -0.924 113.627 114.554 -0.006 0.000 2.922 16 T HA 0.479 4.829 4.350 0.000 0.000 0.285 16 T C -0.399 174.343 174.700 0.070 0.000 1.005 16 T CA -0.123 62.082 62.100 0.176 0.000 1.061 16 T CB 1.606 70.585 68.868 0.185 0.000 1.007 16 T HN 0.271 nan 8.240 nan 0.000 0.502 17 V N 3.501 123.459 119.914 0.075 0.000 2.509 17 V HA 0.357 4.477 4.120 0.000 0.000 0.289 17 V C -0.875 175.249 176.094 0.050 0.000 1.026 17 V CA -0.759 61.567 62.300 0.044 0.000 0.872 17 V CB 1.296 33.139 31.823 0.034 0.000 1.017 17 V HN 0.698 nan 8.190 nan 0.000 0.436 18 I N 5.646 126.236 120.570 0.033 0.000 2.325 18 I HA 0.535 4.705 4.170 0.000 0.000 0.291 18 I C 0.091 176.237 176.117 0.048 0.000 1.019 18 I CA 0.280 61.599 61.300 0.033 0.000 1.302 18 I CB 1.221 39.221 38.000 0.000 0.000 1.401 18 I HN 0.819 nan 8.210 nan 0.000 0.485 19 D N 2.776 123.226 120.400 0.084 0.000 2.614 19 D HA 0.399 5.040 4.640 0.000 0.000 0.264 19 D C -0.233 176.173 176.300 0.176 0.000 1.092 19 D CA -0.757 53.307 54.000 0.107 0.000 1.071 19 D CB 0.452 41.337 40.800 0.141 0.000 1.443 19 D HN 0.504 nan 8.370 nan 0.000 0.528 20 H N -1.732 117.354 119.070 0.026 0.000 2.791 20 H HA -0.125 4.431 4.556 0.000 0.000 0.302 20 H C -0.517 174.828 175.328 0.028 0.000 1.198 20 H CA 0.731 56.795 56.048 0.026 0.000 1.145 20 H CB -1.550 28.226 29.762 0.023 0.000 1.385 20 H HN 0.341 nan 8.280 nan 0.000 0.409 21 I N 0.841 121.458 120.570 0.078 0.000 2.416 21 I HA 0.188 4.358 4.170 0.000 0.000 0.288 21 I C -1.767 174.387 176.117 0.062 0.000 1.051 21 I CA -1.930 59.413 61.300 0.072 0.000 1.375 21 I CB 0.862 38.894 38.000 0.054 0.000 1.407 21 I HN -0.081 nan 8.210 nan 0.000 0.516 22 P HA -0.054 nan 4.420 nan 0.000 0.263 22 P C -0.282 177.054 177.300 0.060 0.000 1.175 22 P CA 0.004 63.144 63.100 0.067 0.000 0.761 22 P CB 0.462 32.208 31.700 0.078 0.000 0.794 23 A N 3.815 126.662 122.820 0.045 0.000 2.555 23 A HA -0.020 4.300 4.320 0.000 0.000 0.233 23 A C 0.809 178.427 177.584 0.056 0.000 1.060 23 A CA 0.316 52.377 52.037 0.040 0.000 0.759 23 A CB -0.479 18.536 19.000 0.026 0.000 0.995 23 A HN 0.670 nan 8.150 nan 0.000 0.506 24 Q N -0.553 119.283 119.800 0.060 0.000 2.503 24 Q HA -0.183 4.157 4.340 0.000 0.000 0.267 24 Q C 0.383 176.449 176.000 0.111 0.000 1.030 24 Q CA 1.505 57.354 55.803 0.076 0.000 1.041 24 Q CB -1.717 27.055 28.738 0.057 0.000 1.406 24 Q HN 0.839 nan 8.270 nan 0.000 0.524 25 I N -2.751 117.887 120.570 0.113 0.000 4.607 25 I HA 0.044 4.214 4.170 0.000 0.000 0.324 25 I C 2.015 178.197 176.117 0.109 0.000 1.279 25 I CA 0.752 62.127 61.300 0.124 0.000 1.286 25 I CB 0.156 38.233 38.000 0.128 0.000 1.265 25 I HN 0.230 nan 8.210 nan 0.000 0.446 26 G N 1.638 110.501 108.800 0.105 0.000 2.491 26 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 26 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 26 G C 1.501 176.468 174.900 0.111 0.000 1.180 26 G CA 0.849 46.003 45.100 0.090 0.000 0.774 26 G HN 0.321 nan 8.290 nan 0.000 0.562 27 F N 1.755 121.714 119.950 0.014 0.000 2.216 27 F HA -0.002 4.525 4.527 0.000 0.000 0.300 27 F C 2.526 178.332 175.800 0.009 0.000 1.085 27 F CA 1.831 59.837 58.000 0.010 0.000 1.326 27 F CB -0.043 38.961 39.000 0.007 0.000 1.027 27 F HN 0.166 nan 8.300 nan 0.000 0.497 28 K N 0.582 121.017 120.400 0.059 0.000 2.026 28 K HA -0.131 4.189 4.320 0.000 0.000 0.208 28 K C 1.941 178.473 176.600 -0.114 0.000 1.048 28 K CA 1.892 58.157 56.287 -0.036 0.000 0.929 28 K CB -0.509 32.023 32.500 0.052 0.000 0.713 28 K HN 0.410 nan 8.250 nan 0.000 0.439 29 L N 0.395 121.599 121.223 -0.031 0.000 2.056 29 L HA -0.130 4.210 4.340 0.000 0.000 0.207 29 L C 2.314 179.240 176.870 0.092 0.000 1.078 29 L CA 0.926 55.827 54.840 0.101 0.000 0.749 29 L CB -0.456 41.604 42.059 0.001 0.000 0.901 29 L HN 0.166 nan 8.230 nan 0.000 0.433 30 L N -0.973 120.208 121.223 -0.069 0.000 1.989 30 L HA -0.214 4.126 4.340 0.000 0.000 0.211 30 L C 2.718 179.478 176.870 -0.183 0.000 1.071 30 L CA 1.333 56.103 54.840 -0.117 0.000 0.749 30 L CB -0.645 41.308 42.059 -0.176 0.000 0.890 30 L HN 0.194 nan 8.230 nan 0.000 0.431 31 S N 0.068 115.553 115.700 -0.358 0.000 2.335 31 S HA -0.175 4.295 4.470 0.000 0.000 0.216 31 S C 1.865 176.321 174.600 -0.241 0.000 1.032 31 S CA 1.116 59.106 58.200 -0.349 0.000 1.000 31 S CB -0.543 62.372 63.200 -0.475 0.000 0.928 31 S HN 0.191 nan 8.310 nan 0.000 0.434 32 L N 0.552 121.609 121.223 -0.278 0.000 2.137 32 L HA -0.051 4.289 4.340 0.000 0.000 0.213 32 L C 1.046 177.545 176.870 -0.618 0.000 1.085 32 L CA 1.778 56.345 54.840 -0.454 0.000 0.760 32 L CB -0.527 41.154 42.059 -0.630 0.000 0.893 32 L HN 0.284 nan 8.230 nan 0.000 0.434 33 F N -0.940 118.913 119.950 -0.162 0.000 2.654 33 F HA 0.253 4.780 4.527 0.000 0.000 0.303 33 F C 0.801 176.548 175.800 -0.089 0.000 1.099 33 F CA -0.719 57.216 58.000 -0.110 0.000 1.270 33 F CB -0.284 38.652 39.000 -0.107 0.000 1.024 33 F HN -0.194 nan 8.300 nan 0.000 0.548 34 K N 1.299 121.701 120.400 0.002 0.000 3.777 34 K HA -0.214 4.106 4.320 0.000 0.000 0.276 34 K C 0.572 177.179 176.600 0.011 0.000 0.877 34 K CA 0.099 56.376 56.287 -0.017 0.000 0.724 34 K CB -1.371 31.114 32.500 -0.024 0.000 1.589 34 K HN 0.471 nan 8.250 nan 0.000 0.444 35 L N -0.250 120.978 121.223 0.009 0.000 2.513 35 L HA -0.030 4.310 4.340 0.000 0.000 0.222 35 L C 2.172 179.032 176.870 -0.015 0.000 1.096 35 L CA 1.110 55.951 54.840 0.002 0.000 0.857 35 L CB 0.049 42.108 42.059 -0.000 0.000 1.026 35 L HN 0.533 nan 8.230 nan 0.000 0.469 36 T N -3.978 110.561 114.554 -0.024 0.000 3.169 36 T HA 0.036 4.386 4.350 0.000 0.000 0.250 36 T C 0.955 175.645 174.700 -0.017 0.000 1.111 36 T CA -0.035 62.053 62.100 -0.021 0.000 1.010 36 T CB -0.139 68.717 68.868 -0.021 0.000 0.984 36 T HN 0.379 nan 8.240 nan 0.000 0.537 37 E N 1.043 121.233 120.200 -0.017 0.000 2.444 37 E HA 0.126 4.476 4.350 0.000 0.000 0.191 37 E C 0.590 177.182 176.600 -0.013 0.000 1.041 37 E CA -0.230 56.161 56.400 -0.015 0.000 0.883 37 E CB 0.287 29.978 29.700 -0.015 0.000 1.024 37 E HN 0.366 nan 8.360 nan 0.000 0.470 38 T N 0.118 114.662 114.554 -0.016 0.000 2.902 38 T HA 0.070 4.420 4.350 0.000 0.000 0.280 38 T C 0.462 175.150 174.700 -0.020 0.000 0.992 38 T CA -0.539 61.550 62.100 -0.020 0.000 1.015 38 T CB 1.279 70.131 68.868 -0.027 0.000 1.044 38 T HN -0.157 nan 8.240 nan 0.000 0.520 39 D N 1.262 121.649 120.400 -0.022 0.000 2.350 39 D HA 0.097 4.737 4.640 0.000 0.000 0.213 39 D C 0.304 176.589 176.300 -0.026 0.000 1.031 39 D CA 0.556 54.544 54.000 -0.021 0.000 0.861 39 D CB 0.411 41.200 40.800 -0.019 0.000 0.926 39 D HN 0.569 nan 8.370 nan 0.000 0.520 40 Q N 1.151 120.931 119.800 -0.033 0.000 2.243 40 Q HA 0.333 4.673 4.340 0.000 0.000 0.252 40 Q C 0.096 176.073 176.000 -0.038 0.000 0.909 40 Q CA -0.632 55.147 55.803 -0.041 0.000 0.922 40 Q CB 1.732 30.435 28.738 -0.057 0.000 1.215 40 Q HN 0.071 nan 8.270 nan 0.000 0.427 41 R N 1.581 122.060 120.500 -0.035 0.000 2.767 41 R HA 0.088 4.428 4.340 0.000 0.000 0.264 41 R C -0.226 176.055 176.300 -0.032 0.000 0.987 41 R CA 0.532 56.614 56.100 -0.030 0.000 1.114 41 R CB -0.127 30.157 30.300 -0.028 0.000 0.976 41 R HN 0.511 nan 8.270 nan 0.000 0.437 42 I N -0.129 120.428 120.570 -0.022 0.000 2.644 42 I HA 0.148 4.318 4.170 0.000 0.000 0.291 42 I C -0.666 175.445 176.117 -0.010 0.000 1.180 42 I CA -0.609 60.680 61.300 -0.019 0.000 1.040 42 I CB 2.688 40.680 38.000 -0.014 0.000 1.255 42 I HN 0.550 nan 8.210 nan 0.000 0.422 43 T N 6.767 121.315 114.554 -0.010 0.000 2.758 43 T HA 0.677 5.027 4.350 0.000 0.000 0.285 43 T C -0.470 174.232 174.700 0.002 0.000 0.981 43 T CA -0.233 61.865 62.100 -0.004 0.000 0.965 43 T CB 0.494 69.357 68.868 -0.007 0.000 0.927 43 T HN 0.258 nan 8.240 nan 0.000 0.448 44 I N 2.791 123.366 120.570 0.009 0.000 2.465 44 I HA 0.601 4.771 4.170 0.000 0.000 0.291 44 I C 0.537 176.663 176.117 0.015 0.000 1.014 44 I CA -1.032 60.278 61.300 0.017 0.000 1.093 44 I CB 2.172 40.191 38.000 0.033 0.000 1.267 44 I HN 0.668 nan 8.210 nan 0.000 0.431 45 G N 7.172 115.979 108.800 0.012 0.000 2.675 45 G HA2 0.702 4.662 3.960 0.000 0.000 0.297 45 G HA3 0.702 4.662 3.960 0.000 0.000 0.297 45 G C -1.033 173.870 174.900 0.006 0.000 1.399 45 G CA -0.360 44.743 45.100 0.005 0.000 0.981 45 G HN 0.402 nan 8.290 nan 0.000 0.519 46 L N 2.240 123.468 121.223 0.008 0.000 2.329 46 L HA 0.450 4.790 4.340 0.000 0.000 0.279 46 L C 0.100 176.969 176.870 -0.002 0.000 1.014 46 L CA -1.088 53.758 54.840 0.010 0.000 0.814 46 L CB 1.761 43.833 42.059 0.021 0.000 1.257 46 L HN 0.576 nan 8.230 nan 0.000 0.424 47 N N 1.622 120.320 118.700 -0.005 0.000 2.776 47 N HA -0.158 4.582 4.740 0.000 0.000 0.249 47 N C -0.870 174.630 175.510 -0.017 0.000 1.111 47 N CA 0.613 53.657 53.050 -0.009 0.000 0.711 47 N CB -1.254 37.228 38.487 -0.008 0.000 1.065 47 N HN 0.480 nan 8.380 nan 0.000 0.556 48 L N -1.902 119.305 121.223 -0.026 0.000 2.264 48 L HA 0.675 5.015 4.340 0.000 0.000 0.287 48 L C -2.189 174.651 176.870 -0.050 0.000 1.039 48 L CA -1.789 53.032 54.840 -0.032 0.000 0.829 48 L CB 0.537 42.577 42.059 -0.032 0.000 1.211 48 L HN -0.250 nan 8.230 nan 0.000 0.427 49 P HA 0.054 nan 4.420 nan 0.000 0.270 49 P C 0.299 177.567 177.300 -0.053 0.000 1.216 49 P CA 0.532 63.611 63.100 -0.036 0.000 0.788 49 P CB 0.709 32.399 31.700 -0.015 0.000 0.883 50 S N -1.014 114.661 115.700 -0.041 0.000 3.084 50 S HA 0.427 4.897 4.470 0.000 0.000 0.262 50 S C 0.907 175.532 174.600 0.042 0.000 1.081 50 S CA 0.494 58.680 58.200 -0.023 0.000 0.855 50 S CB 0.260 63.400 63.200 -0.100 0.000 0.857 50 S HN 0.572 nan 8.310 nan 0.000 0.449 51 G N 1.136 109.963 108.800 0.044 0.000 3.507 51 G HA2 0.382 4.342 3.960 0.000 0.000 0.162 51 G HA3 0.382 4.342 3.960 0.000 0.000 0.162 51 G C -0.955 173.966 174.900 0.035 0.000 1.230 51 G CA -0.384 44.744 45.100 0.047 0.000 1.412 51 G HN 0.357 nan 8.290 nan 0.000 0.723 52 E N -0.179 120.045 120.200 0.039 0.000 2.521 52 E HA 0.113 4.463 4.350 0.000 0.000 0.265 52 E C 0.240 176.854 176.600 0.025 0.000 1.291 52 E CA -0.070 56.348 56.400 0.030 0.000 1.092 52 E CB 0.256 29.975 29.700 0.031 0.000 0.992 52 E HN 0.293 nan 8.360 nan 0.000 0.492 53 M N 1.668 121.280 119.600 0.020 0.000 3.588 53 M HA 0.140 4.620 4.480 0.000 0.000 0.197 53 M C -0.430 175.882 176.300 0.019 0.000 1.623 53 M CA 0.275 55.585 55.300 0.017 0.000 1.718 53 M CB -0.966 31.643 32.600 0.014 0.000 1.187 53 M HN 0.382 nan 8.290 nan 0.000 0.541 54 G N 2.285 111.097 108.800 0.021 0.000 2.658 54 G HA2 0.724 4.684 3.960 0.000 0.000 0.292 54 G HA3 0.724 4.684 3.960 0.000 0.000 0.292 54 G C -0.868 174.041 174.900 0.015 0.000 1.320 54 G CA -1.167 43.947 45.100 0.024 0.000 0.933 54 G HN 0.668 nan 8.290 nan 0.000 0.476 55 R N -0.882 119.628 120.500 0.016 0.000 2.517 55 R HA 0.871 5.211 4.340 0.000 0.000 0.250 55 R C -0.911 175.385 176.300 -0.007 0.000 1.213 55 R CA -0.782 55.322 56.100 0.007 0.000 1.146 55 R CB 0.782 31.092 30.300 0.016 0.000 1.279 55 R HN 0.405 nan 8.270 nan 0.000 0.597 56 K N 0.251 120.641 120.400 -0.018 0.000 2.594 56 K HA 0.202 4.522 4.320 0.000 0.000 0.274 56 K C -2.395 174.183 176.600 -0.036 0.000 1.025 56 K CA -0.224 56.033 56.287 -0.049 0.000 1.010 56 K CB 1.175 33.600 32.500 -0.125 0.000 1.377 56 K HN 0.712 nan 8.250 nan 0.000 0.429 57 D N 2.657 123.046 120.400 -0.019 0.000 2.340 57 D HA 0.592 5.232 4.640 0.000 0.000 0.240 57 D C -1.034 175.262 176.300 -0.007 0.000 1.001 57 D CA -0.409 53.591 54.000 0.001 0.000 0.888 57 D CB 1.964 42.783 40.800 0.033 0.000 1.310 57 D HN 0.408 nan 8.370 nan 0.000 0.474 58 L N 1.643 122.866 121.223 0.001 0.000 2.422 58 L HA 0.670 5.010 4.340 0.000 0.000 0.264 58 L C -1.972 174.905 176.870 0.012 0.000 0.984 58 L CA -0.760 54.081 54.840 0.003 0.000 0.819 58 L CB 2.004 44.058 42.059 -0.009 0.000 1.330 58 L HN 0.316 nan 8.230 nan 0.000 0.410 59 I N 3.293 123.870 120.570 0.012 0.000 2.499 59 I HA 0.522 4.692 4.170 0.000 0.000 0.288 59 I C -1.396 174.723 176.117 0.003 0.000 1.048 59 I CA -0.266 61.038 61.300 0.007 0.000 1.062 59 I CB 1.647 39.647 38.000 0.000 0.000 1.238 59 I HN 0.614 nan 8.210 nan 0.000 0.426 60 K N 8.246 128.645 120.400 -0.001 0.000 2.450 60 K HA 0.647 4.967 4.320 0.000 0.000 0.257 60 K C -1.274 175.314 176.600 -0.020 0.000 0.953 60 K CA -0.456 55.827 56.287 -0.007 0.000 0.844 60 K CB 1.777 34.273 32.500 -0.007 0.000 1.103 60 K HN 0.504 nan 8.250 nan 0.000 0.429 61 I N 2.251 122.803 120.570 -0.030 0.000 2.530 61 I HA 0.298 4.468 4.170 0.000 0.000 0.297 61 I C -0.131 175.937 176.117 -0.082 0.000 1.011 61 I CA -0.905 60.365 61.300 -0.050 0.000 1.107 61 I CB 2.136 40.106 38.000 -0.049 0.000 1.285 61 I HN 0.511 nan 8.210 nan 0.000 0.436 62 E N 3.116 123.257 120.200 -0.099 0.000 2.249 62 E HA 0.327 4.677 4.350 0.000 0.000 0.263 62 E C -0.161 176.322 176.600 -0.195 0.000 0.950 62 E CA -0.829 55.486 56.400 -0.142 0.000 0.827 62 E CB 1.384 31.025 29.700 -0.100 0.000 1.220 62 E HN 0.663 nan 8.360 nan 0.000 0.411 63 N N 0.034 118.573 118.700 -0.268 0.000 2.708 63 N HA -0.192 4.548 4.740 0.000 0.000 0.251 63 N C -1.354 173.937 175.510 -0.364 0.000 1.123 63 N CA 0.942 53.819 53.050 -0.289 0.000 0.739 63 N CB -0.581 37.809 38.487 -0.161 0.000 1.113 63 N HN 0.624 nan 8.380 nan 0.000 0.561 64 T N -1.958 112.291 114.554 -0.508 0.000 3.105 64 T HA 0.616 4.966 4.350 0.000 0.000 0.321 64 T C -0.937 173.475 174.700 -0.481 0.000 1.135 64 T CA -0.747 61.108 62.100 -0.408 0.000 1.053 64 T CB 1.125 69.883 68.868 -0.183 0.000 1.133 64 T HN 0.098 nan 8.240 nan 0.000 0.463 65 F N 1.993 121.933 119.950 -0.016 0.000 2.532 65 F HA 0.684 5.211 4.527 0.000 0.000 0.321 65 F C -0.189 175.601 175.800 -0.016 0.000 1.089 65 F CA -1.845 56.144 58.000 -0.017 0.000 0.926 65 F CB 1.587 40.579 39.000 -0.013 0.000 1.168 65 F HN 0.635 nan 8.300 nan 0.000 0.459 66 L N 0.533 121.867 121.223 0.186 0.000 2.305 66 L HA 0.603 4.943 4.340 0.000 0.000 0.281 66 L C 0.585 177.497 176.870 0.070 0.000 1.085 66 L CA -0.308 54.583 54.840 0.085 0.000 0.813 66 L CB 0.473 42.550 42.059 0.030 0.000 1.157 66 L HN 0.585 nan 8.230 nan 0.000 0.436 67 S N 0.969 116.701 115.700 0.053 0.000 2.592 67 S HA -0.052 4.418 4.470 0.000 0.000 0.256 67 S C 1.271 175.885 174.600 0.023 0.000 1.369 67 S CA 0.539 58.762 58.200 0.039 0.000 0.984 67 S CB 0.417 63.639 63.200 0.037 0.000 0.919 67 S HN 0.984 nan 8.310 nan 0.000 0.576 68 E N 0.671 120.880 120.200 0.016 0.000 2.051 68 E HA -0.213 4.137 4.350 0.000 0.000 0.192 68 E C 0.964 177.572 176.600 0.014 0.000 0.991 68 E CA 1.824 58.229 56.400 0.009 0.000 0.799 68 E CB -0.317 29.387 29.700 0.006 0.000 0.748 68 E HN 0.751 nan 8.360 nan 0.000 0.449 69 D N 0.439 120.852 120.400 0.022 0.000 2.183 69 D HA -0.139 4.501 4.640 0.000 0.000 0.203 69 D C 2.058 178.379 176.300 0.034 0.000 0.969 69 D CA 0.820 54.839 54.000 0.030 0.000 0.842 69 D CB -0.225 40.597 40.800 0.037 0.000 0.957 69 D HN 0.409 nan 8.370 nan 0.000 0.484 70 Q N 0.522 120.338 119.800 0.027 0.000 2.124 70 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 70 Q C 2.482 178.464 176.000 -0.030 0.000 0.977 70 Q CA 0.875 56.686 55.803 0.013 0.000 0.850 70 Q CB 0.027 28.772 28.738 0.012 0.000 0.901 70 Q HN 0.188 nan 8.270 nan 0.000 0.429 71 V N 1.799 121.701 119.914 -0.020 0.000 2.295 71 V HA -0.264 3.856 4.120 0.000 0.000 0.246 71 V C 1.687 177.765 176.094 -0.027 0.000 1.049 71 V CA 2.001 64.280 62.300 -0.034 0.000 1.024 71 V CB -0.663 31.152 31.823 -0.014 0.000 0.648 71 V HN 0.307 nan 8.190 nan 0.000 0.447 72 D N -0.192 120.209 120.400 0.002 0.000 2.190 72 D HA -0.188 4.452 4.640 0.000 0.000 0.200 72 D C 2.185 178.514 176.300 0.048 0.000 0.992 72 D CA 1.033 55.045 54.000 0.021 0.000 0.854 72 D CB -0.307 40.510 40.800 0.029 0.000 0.936 72 D HN 0.402 nan 8.370 nan 0.000 0.462 73 Q N -0.112 119.722 119.800 0.057 0.000 2.576 73 Q HA -0.054 4.286 4.340 0.000 0.000 0.218 73 Q C 2.137 178.236 176.000 0.166 0.000 0.983 73 Q CA 0.319 56.213 55.803 0.151 0.000 0.920 73 Q CB -0.126 28.732 28.738 0.200 0.000 0.973 73 Q HN 0.460 nan 8.270 nan 0.000 0.528 74 L N -1.232 120.016 121.223 0.042 0.000 2.416 74 L HA 0.103 4.443 4.340 0.000 0.000 0.216 74 L C 2.232 179.191 176.870 0.149 0.000 1.098 74 L CA 0.429 55.314 54.840 0.075 0.000 0.840 74 L CB -0.439 41.594 42.059 -0.043 0.000 0.981 74 L HN 0.021 nan 8.230 nan 0.000 0.462 75 A N 0.739 123.609 122.820 0.083 0.000 1.915 75 A HA -0.292 4.028 4.320 0.000 0.000 0.220 75 A C 2.204 179.784 177.584 -0.007 0.000 1.198 75 A CA 2.172 54.228 52.037 0.032 0.000 0.647 75 A CB -0.742 18.265 19.000 0.010 0.000 0.825 75 A HN 0.340 nan 8.150 nan 0.000 0.456 76 L N -2.213 118.986 121.223 -0.040 0.000 2.201 76 L HA -0.063 4.277 4.340 0.000 0.000 0.212 76 L C 1.950 178.601 176.870 -0.366 0.000 1.105 76 L CA 1.790 56.458 54.840 -0.287 0.000 0.775 76 L CB -0.358 41.405 42.059 -0.494 0.000 0.913 76 L HN 0.542 nan 8.230 nan 0.000 0.440 77 Y N -1.827 118.510 120.300 0.062 0.000 2.607 77 Y HA 0.488 5.038 4.550 0.000 0.000 0.276 77 Y C 1.393 177.324 175.900 0.051 0.000 1.117 77 Y CA 0.004 58.148 58.100 0.073 0.000 1.273 77 Y CB -0.404 38.129 38.460 0.121 0.000 1.282 77 Y HN 0.004 nan 8.280 nan 0.000 0.514 78 A N 1.557 124.504 122.820 0.211 0.000 3.056 78 A HA 0.500 4.820 4.320 0.000 0.000 0.328 78 A C -2.794 174.833 177.584 0.071 0.000 1.233 78 A CA -1.552 50.556 52.037 0.118 0.000 0.965 78 A CB -0.634 18.419 19.000 0.088 0.000 1.123 78 A HN -0.071 nan 8.150 nan 0.000 0.502 79 P HA 0.128 nan 4.420 nan 0.000 0.267 79 P C -0.122 177.192 177.300 0.023 0.000 1.209 79 P CA 0.614 63.727 63.100 0.021 0.000 0.763 79 P CB 0.565 32.269 31.700 0.007 0.000 0.816 80 Q N -0.751 119.056 119.800 0.012 0.000 2.481 80 Q HA -0.224 4.116 4.340 0.000 0.000 0.258 80 Q C 0.182 176.189 176.000 0.013 0.000 0.961 80 Q CA 1.213 57.019 55.803 0.005 0.000 1.121 80 Q CB -2.577 26.161 28.738 -0.001 0.000 1.503 80 Q HN 0.659 nan 8.270 nan 0.000 0.544 81 A N 0.969 123.806 122.820 0.028 0.000 2.425 81 A HA 0.473 4.793 4.320 0.000 0.000 0.242 81 A C 0.869 178.469 177.584 0.026 0.000 1.077 81 A CA 0.753 52.816 52.037 0.044 0.000 0.781 81 A CB 0.355 19.381 19.000 0.044 0.000 1.020 81 A HN 0.431 nan 8.150 nan 0.000 0.494 82 T N -0.494 114.084 114.554 0.040 0.000 2.794 82 T HA 0.644 4.994 4.350 0.000 0.000 0.280 82 T C -0.327 174.400 174.700 0.046 0.000 0.987 82 T CA -0.634 61.481 62.100 0.025 0.000 0.993 82 T CB 0.973 69.840 68.868 -0.002 0.000 0.939 82 T HN 0.650 nan 8.240 nan 0.000 0.449 83 V N 2.555 122.490 119.914 0.034 0.000 3.046 83 V HA 0.653 4.773 4.120 0.000 0.000 0.316 83 V C -0.502 175.624 176.094 0.054 0.000 1.104 83 V CA -1.181 61.144 62.300 0.042 0.000 1.006 83 V CB 2.187 34.024 31.823 0.024 0.000 1.058 83 V HN 0.975 nan 8.190 nan 0.000 0.440 84 N N 1.645 120.385 118.700 0.067 0.000 2.722 84 N HA 0.213 4.953 4.740 0.000 0.000 0.242 84 N C -0.480 175.058 175.510 0.047 0.000 1.398 84 N CA -0.509 52.588 53.050 0.078 0.000 0.755 84 N CB 1.185 39.762 38.487 0.150 0.000 1.268 84 N HN 0.552 nan 8.380 nan 0.000 0.522 85 R N 1.257 121.731 120.500 -0.043 0.000 3.209 85 R HA -0.037 4.303 4.340 0.000 0.000 0.307 85 R C 0.172 176.419 176.300 -0.087 0.000 0.723 85 R CA 0.791 56.745 56.100 -0.242 0.000 1.087 85 R CB -0.098 29.708 30.300 -0.823 0.000 0.904 85 R HN 0.449 nan 8.270 nan 0.000 0.383 86 I N 2.927 123.660 120.570 0.272 0.000 2.417 86 I HA -0.011 4.159 4.170 0.000 0.000 0.283 86 I C 1.052 177.260 176.117 0.151 0.000 1.121 86 I CA -0.156 61.193 61.300 0.081 0.000 1.211 86 I CB 0.708 38.654 38.000 -0.089 0.000 1.492 86 I HN 0.536 nan 8.210 nan 0.000 0.522 87 D N 3.437 123.943 120.400 0.176 0.000 2.234 87 D HA -0.090 4.550 4.640 0.000 0.000 0.205 87 D C 0.156 176.470 176.300 0.024 0.000 0.962 87 D CA 1.144 55.239 54.000 0.158 0.000 0.855 87 D CB 0.443 41.333 40.800 0.152 0.000 0.951 87 D HN 0.390 nan 8.370 nan 0.000 0.500 88 N N -0.871 117.809 118.700 -0.034 0.000 3.901 88 N HA -0.048 4.692 4.740 0.000 0.000 0.118 88 N C -1.355 174.153 175.510 -0.003 0.000 1.139 88 N CA -0.390 52.601 53.050 -0.098 0.000 2.041 88 N CB -0.953 37.537 38.487 0.004 0.000 1.618 88 N HN -0.020 nan 8.380 nan 0.000 0.746 89 Y N -0.389 119.920 120.300 0.014 0.000 3.178 89 Y HA -0.219 4.331 4.550 0.000 0.000 0.200 89 Y C 0.956 176.827 175.900 -0.049 0.000 1.427 89 Y CA 0.328 58.420 58.100 -0.012 0.000 1.250 89 Y CB -2.130 36.326 38.460 -0.006 0.000 1.421 89 Y HN 0.442 nan 8.280 nan 0.000 0.506 90 E N -0.832 119.363 120.200 -0.007 0.000 2.494 90 E HA 0.115 4.465 4.350 0.000 0.000 0.193 90 E C 0.607 177.135 176.600 -0.121 0.000 1.074 90 E CA 0.182 56.520 56.400 -0.104 0.000 0.867 90 E CB 0.261 29.795 29.700 -0.276 0.000 0.924 90 E HN 0.287 nan 8.360 nan 0.000 0.502 91 V N 1.815 121.706 119.914 -0.039 0.000 2.843 91 V HA -0.117 4.003 4.120 0.000 0.000 0.305 91 V C 1.277 177.345 176.094 -0.043 0.000 1.120 91 V CA 0.086 62.365 62.300 -0.036 0.000 1.254 91 V CB 0.429 32.271 31.823 0.033 0.000 0.901 91 V HN -0.074 nan 8.190 nan 0.000 0.503 92 V N 4.416 124.298 119.914 -0.054 0.000 3.923 92 V HA 0.194 4.314 4.120 0.000 0.000 0.264 92 V C 1.940 178.016 176.094 -0.029 0.000 0.897 92 V CA 1.051 63.325 62.300 -0.044 0.000 0.882 92 V CB -0.358 31.439 31.823 -0.043 0.000 1.206 92 V HN 1.049 nan 8.190 nan 0.000 0.396 93 G N 0.207 108.991 108.800 -0.027 0.000 2.639 93 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 93 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 93 G C 0.303 175.189 174.900 -0.024 0.000 1.267 93 G CA 0.924 46.010 45.100 -0.024 0.000 0.801 93 G HN 0.659 nan 8.290 nan 0.000 0.592 94 K N -0.172 120.215 120.400 -0.022 0.000 2.664 94 K HA 0.453 4.773 4.320 0.000 0.000 0.234 94 K C -1.142 175.448 176.600 -0.018 0.000 0.980 94 K CA -0.145 56.129 56.287 -0.021 0.000 0.996 94 K CB 2.001 34.487 32.500 -0.023 0.000 1.190 94 K HN 0.099 nan 8.250 nan 0.000 0.479 95 S N 3.402 119.093 115.700 -0.015 0.000 2.592 95 S HA 0.306 4.776 4.470 0.000 0.000 0.305 95 S C -0.632 173.963 174.600 -0.008 0.000 1.118 95 S CA -0.712 57.481 58.200 -0.012 0.000 1.075 95 S CB -0.039 63.153 63.200 -0.014 0.000 1.107 95 S HN 0.409 nan 8.310 nan 0.000 0.503 96 R N 3.827 124.321 120.500 -0.009 0.000 2.480 96 R HA 0.391 4.731 4.340 0.000 0.000 0.306 96 R C -2.911 173.387 176.300 -0.005 0.000 0.958 96 R CA -2.215 53.881 56.100 -0.007 0.000 0.861 96 R CB 1.182 31.475 30.300 -0.013 0.000 1.171 96 R HN 0.346 nan 8.270 nan 0.000 0.445 97 P HA -0.116 nan 4.420 nan 0.000 0.259 97 P C -0.471 176.830 177.300 0.001 0.000 1.163 97 P CA 0.621 63.721 63.100 0.001 0.000 0.760 97 P CB 0.616 32.320 31.700 0.006 0.000 0.762 98 S N 3.075 118.777 115.700 0.002 0.000 2.651 98 S HA 0.421 4.892 4.470 0.000 0.000 0.291 98 S C -0.290 174.312 174.600 0.004 0.000 1.141 98 S CA -0.892 57.309 58.200 0.000 0.000 1.027 98 S CB 0.381 63.582 63.200 0.001 0.000 1.043 98 S HN 0.292 nan 8.310 nan 0.000 0.530 99 L N 4.019 125.240 121.223 -0.003 0.000 2.433 99 L HA 0.294 4.634 4.340 0.000 0.000 0.275 99 L C -1.986 174.892 176.870 0.013 0.000 1.128 99 L CA -1.561 53.278 54.840 -0.002 0.000 0.875 99 L CB 0.680 42.727 42.059 -0.019 0.000 1.171 99 L HN 0.565 nan 8.230 nan 0.000 0.463 100 P HA 0.049 nan 4.420 nan 0.000 0.274 100 P C -0.021 177.302 177.300 0.039 0.000 1.231 100 P CA -0.423 62.702 63.100 0.041 0.000 0.790 100 P CB 0.501 32.240 31.700 0.065 0.000 0.951 101 E N 0.954 121.176 120.200 0.037 0.000 2.479 101 E HA 0.056 4.406 4.350 0.000 0.000 0.193 101 E C 0.269 176.899 176.600 0.050 0.000 1.049 101 E CA -0.108 56.314 56.400 0.036 0.000 0.870 101 E CB 0.344 30.059 29.700 0.025 0.000 0.944 101 E HN 0.242 nan 8.360 nan 0.000 0.492 102 R N 0.799 121.338 120.500 0.065 0.000 2.522 102 R HA 0.431 4.771 4.340 0.000 0.000 0.273 102 R C -1.924 174.443 176.300 0.112 0.000 1.133 102 R CA -0.416 55.733 56.100 0.082 0.000 0.969 102 R CB 1.375 31.708 30.300 0.056 0.000 1.235 102 R HN 0.099 nan 8.270 nan 0.000 0.433 103 I N 4.344 125.007 120.570 0.155 0.000 2.439 103 I HA 0.366 4.536 4.170 0.000 0.000 0.283 103 I C -0.843 175.404 176.117 0.217 0.000 1.023 103 I CA -0.769 60.642 61.300 0.184 0.000 1.100 103 I CB 1.824 39.934 38.000 0.184 0.000 1.238 103 I HN 0.513 nan 8.210 nan 0.000 0.445 104 D N 5.205 125.709 120.400 0.174 0.000 2.414 104 D HA 0.383 5.023 4.640 0.000 0.000 0.241 104 D C 0.483 176.858 176.300 0.125 0.000 1.008 104 D CA -0.423 53.673 54.000 0.161 0.000 1.001 104 D CB 1.190 42.057 40.800 0.113 0.000 1.277 104 D HN 0.477 nan 8.370 nan 0.000 0.538 105 N N -1.068 117.700 118.700 0.113 0.000 2.895 105 N HA -0.205 4.535 4.740 0.000 0.000 0.237 105 N C 1.152 176.657 175.510 -0.008 0.000 0.934 105 N CA 1.543 54.625 53.050 0.053 0.000 0.984 105 N CB -1.004 37.499 38.487 0.026 0.000 1.089 105 N HN 0.394 nan 8.380 nan 0.000 0.604 106 V N -3.156 116.753 119.914 -0.009 0.000 3.359 106 V HA 0.321 4.441 4.120 0.000 0.000 0.245 106 V C 1.246 177.328 176.094 -0.019 0.000 1.247 106 V CA 0.092 62.330 62.300 -0.105 0.000 1.145 106 V CB 0.110 31.753 31.823 -0.301 0.000 0.906 106 V HN 0.096 nan 8.190 nan 0.000 0.464 107 L N 1.480 122.728 121.223 0.043 0.000 2.453 107 L HA 0.521 4.861 4.340 0.000 0.000 0.261 107 L C -0.389 176.514 176.870 0.055 0.000 1.179 107 L CA -0.382 54.433 54.840 -0.042 0.000 0.813 107 L CB 1.210 43.097 42.059 -0.287 0.000 1.110 107 L HN 0.018 nan 8.230 nan 0.000 0.466 108 V N 0.882 120.781 119.914 -0.025 0.000 2.443 108 V HA 0.125 4.245 4.120 0.000 0.000 0.293 108 V C -0.065 176.099 176.094 0.117 0.000 1.021 108 V CA -0.748 61.623 62.300 0.119 0.000 0.848 108 V CB 1.686 33.543 31.823 0.056 0.000 0.998 108 V HN 0.920 nan 8.190 nan 0.000 0.424 109 C N 8.166 127.732 119.300 0.443 0.000 2.590 109 C HA 0.145 4.605 4.460 0.000 0.000 0.411 109 C C -0.512 174.539 174.990 0.101 0.000 1.420 109 C CA -0.434 58.831 59.018 0.412 0.000 1.643 109 C CB 0.363 28.349 27.740 0.411 0.000 2.528 109 C HN 0.803 nan 8.230 nan 0.000 0.606 110 P HA -0.029 nan 4.420 nan 0.000 0.229 110 P C -0.079 177.115 177.300 -0.177 0.000 1.160 110 P CA 0.763 63.613 63.100 -0.418 0.000 0.777 110 P CB -0.144 31.027 31.700 -0.880 0.000 0.814 111 N N 0.074 118.764 118.700 -0.016 0.000 2.431 111 N HA -0.017 4.723 4.740 0.000 0.000 0.265 111 N C 1.085 176.769 175.510 0.290 0.000 1.184 111 N CA 0.313 53.501 53.050 0.230 0.000 0.943 111 N CB 0.323 39.033 38.487 0.371 0.000 1.080 111 N HN -0.091 nan 8.380 nan 0.000 0.477 112 S N 2.797 118.604 115.700 0.179 0.000 2.447 112 S HA -0.127 4.343 4.470 0.000 0.000 0.233 112 S C 1.264 175.986 174.600 0.202 0.000 1.006 112 S CA 0.740 59.028 58.200 0.147 0.000 0.957 112 S CB -0.171 63.059 63.200 0.050 0.000 0.773 112 S HN 0.639 nan 8.310 nan 0.000 0.507 113 N N 0.380 119.178 118.700 0.162 0.000 2.322 113 N HA 0.158 4.898 4.740 0.000 0.000 0.194 113 N C -0.205 175.357 175.510 0.088 0.000 1.126 113 N CA -0.255 52.864 53.050 0.116 0.000 0.845 113 N CB -0.041 38.496 38.487 0.084 0.000 0.976 113 N HN 0.508 nan 8.380 nan 0.000 0.475 114 C N 0.324 119.672 119.300 0.081 0.000 2.632 114 C HA 0.178 4.638 4.460 0.000 0.000 0.415 114 C C 2.209 177.105 174.990 -0.157 0.000 1.332 114 C CA -0.731 58.252 59.018 -0.059 0.000 1.874 114 C CB -1.144 26.500 27.740 -0.160 0.000 2.596 114 C HN 0.501 nan 8.230 nan 0.000 0.590 115 I N 4.697 125.190 120.570 -0.129 0.000 2.530 115 I HA -0.095 4.075 4.170 0.000 0.000 0.257 115 I C 2.463 178.409 176.117 -0.284 0.000 1.179 115 I CA 1.746 62.952 61.300 -0.156 0.000 1.440 115 I CB -0.211 37.714 38.000 -0.126 0.000 1.087 115 I HN 0.857 nan 8.210 nan 0.000 0.440 116 S N -0.514 114.921 115.700 -0.442 0.000 2.419 116 S HA -0.256 4.214 4.470 0.000 0.000 0.235 116 S C 1.903 176.311 174.600 -0.319 0.000 1.019 116 S CA 1.706 59.593 58.200 -0.522 0.000 0.982 116 S CB -0.561 62.344 63.200 -0.492 0.000 0.789 116 S HN 0.712 nan 8.310 nan 0.000 0.490 117 H N -0.032 118.989 119.070 -0.082 0.000 2.326 117 H HA 0.170 4.726 4.556 0.000 0.000 0.301 117 H C 2.104 177.400 175.328 -0.053 0.000 1.081 117 H CA 1.132 57.151 56.048 -0.049 0.000 1.334 117 H CB -0.091 29.656 29.762 -0.025 0.000 1.385 117 H HN 0.460 nan 8.280 nan 0.000 0.504 118 A N 0.581 123.432 122.820 0.052 0.000 2.307 118 A HA 0.058 4.378 4.320 0.000 0.000 0.218 118 A C 0.238 177.806 177.584 -0.026 0.000 1.228 118 A CA 0.025 52.071 52.037 0.014 0.000 0.857 118 A CB 0.281 19.289 19.000 0.013 0.000 0.897 118 A HN 0.186 nan 8.150 nan 0.000 0.495 119 E N 0.083 120.243 120.200 -0.066 0.000 2.222 119 E HA 0.370 4.720 4.350 0.000 0.000 0.267 119 E C -2.578 173.971 176.600 -0.084 0.000 0.963 119 E CA -2.184 54.162 56.400 -0.091 0.000 0.837 119 E CB 0.744 30.353 29.700 -0.151 0.000 1.183 119 E HN -0.042 nan 8.360 nan 0.000 0.403 120 P HA 0.064 nan 4.420 nan 0.000 0.228 120 P C -0.454 176.819 177.300 -0.045 0.000 1.748 120 P CA 0.029 63.103 63.100 -0.043 0.000 0.909 120 P CB -0.242 31.442 31.700 -0.027 0.000 1.882 121 V N -3.641 116.227 119.914 -0.077 0.000 2.960 121 V HA 0.662 4.782 4.120 0.000 0.000 0.315 121 V C -0.063 176.021 176.094 -0.016 0.000 1.087 121 V CA -0.969 61.297 62.300 -0.056 0.000 0.982 121 V CB 2.094 33.810 31.823 -0.178 0.000 1.039 121 V HN -0.091 nan 8.190 nan 0.000 0.437 122 S N 2.352 118.086 115.700 0.057 0.000 2.525 122 S HA 0.519 4.989 4.470 0.000 0.000 0.278 122 S C 0.429 175.118 174.600 0.147 0.000 1.234 122 S CA -0.163 58.085 58.200 0.079 0.000 1.058 122 S CB 1.135 64.380 63.200 0.075 0.000 0.983 122 S HN 1.378 nan 8.310 nan 0.000 0.495 123 S N 2.361 118.149 115.700 0.146 0.000 2.573 123 S HA 0.447 4.917 4.470 0.000 0.000 0.277 123 S C 0.028 174.744 174.600 0.193 0.000 1.346 123 S CA -0.533 57.794 58.200 0.212 0.000 1.034 123 S CB 0.854 64.239 63.200 0.307 0.000 0.879 123 S HN 0.580 nan 8.310 nan 0.000 0.528 124 S N 1.223 116.954 115.700 0.051 0.000 2.592 124 S HA 0.666 5.136 4.470 0.000 0.000 0.275 124 S C -1.869 172.550 174.600 -0.301 0.000 1.169 124 S CA -0.760 57.431 58.200 -0.015 0.000 0.958 124 S CB 0.178 63.325 63.200 -0.089 0.000 1.095 124 S HN 0.591 nan 8.310 nan 0.000 0.471 125 F N 2.287 122.267 119.950 0.051 0.000 2.556 125 F HA 0.742 5.269 4.527 0.000 0.000 0.314 125 F C 0.446 176.269 175.800 0.040 0.000 1.106 125 F CA -0.675 57.359 58.000 0.056 0.000 0.911 125 F CB 2.006 41.058 39.000 0.086 0.000 1.190 125 F HN 0.702 nan 8.300 nan 0.000 0.448 126 A N 2.301 125.228 122.820 0.178 0.000 2.354 126 A HA 0.725 5.045 4.320 0.000 0.000 0.269 126 A C -0.817 176.847 177.584 0.134 0.000 1.109 126 A CA -0.472 51.631 52.037 0.110 0.000 0.800 126 A CB 0.468 19.499 19.000 0.053 0.000 1.045 126 A HN 0.550 nan 8.150 nan 0.000 0.489 127 V N 3.242 123.211 119.914 0.092 0.000 2.513 127 V HA 0.778 4.898 4.120 0.000 0.000 0.299 127 V C 0.154 176.276 176.094 0.046 0.000 1.035 127 V CA -0.620 61.723 62.300 0.072 0.000 0.889 127 V CB 1.338 33.193 31.823 0.053 0.000 0.988 127 V HN 1.119 nan 8.190 nan 0.000 0.440 128 R N 2.327 122.851 120.500 0.039 0.000 2.643 128 R HA 0.622 4.962 4.340 0.000 0.000 0.269 128 R C -1.524 174.788 176.300 0.020 0.000 1.037 128 R CA -1.039 55.076 56.100 0.026 0.000 0.894 128 R CB 2.011 32.328 30.300 0.028 0.000 1.238 128 R HN 0.399 nan 8.270 nan 0.000 0.459 129 K N 2.069 122.475 120.400 0.010 0.000 2.123 129 K HA 0.497 4.817 4.320 0.000 0.000 0.259 129 K C -0.621 175.987 176.600 0.015 0.000 0.960 129 K CA -0.584 55.706 56.287 0.005 0.000 0.872 129 K CB 1.753 34.249 32.500 -0.007 0.000 1.079 129 K HN 0.720 nan 8.250 nan 0.000 0.440 130 R N -0.047 120.466 120.500 0.022 0.000 3.212 130 R HA 0.622 4.962 4.340 0.000 0.000 0.240 130 R C -1.025 175.290 176.300 0.025 0.000 1.470 130 R CA -0.786 55.329 56.100 0.025 0.000 1.041 130 R CB 0.641 30.961 30.300 0.034 0.000 1.494 130 R HN 0.585 nan 8.270 nan 0.000 0.502 131 A N 1.255 124.091 122.820 0.026 0.000 2.276 131 A HA 0.432 4.752 4.320 0.000 0.000 0.316 131 A C -0.523 177.082 177.584 0.036 0.000 1.229 131 A CA -0.391 51.661 52.037 0.025 0.000 0.851 131 A CB 0.057 19.067 19.000 0.017 0.000 1.165 131 A HN 0.788 nan 8.150 nan 0.000 0.513 132 N N 0.899 119.625 118.700 0.043 0.000 2.828 132 N HA -0.134 4.606 4.740 0.000 0.000 0.248 132 N C -0.490 175.077 175.510 0.096 0.000 1.044 132 N CA 1.881 54.964 53.050 0.055 0.000 0.851 132 N CB -0.888 37.620 38.487 0.035 0.000 1.136 132 N HN 0.817 nan 8.380 nan 0.000 0.572 133 D N -0.578 119.895 120.400 0.122 0.000 2.779 133 D HA 0.550 5.190 4.640 0.000 0.000 0.331 133 D C -0.506 175.904 176.300 0.183 0.000 1.331 133 D CA -0.344 53.789 54.000 0.222 0.000 0.866 133 D CB 1.564 42.441 40.800 0.127 0.000 1.409 133 D HN -0.091 nan 8.370 nan 0.000 0.486 134 I N 0.907 121.650 120.570 0.290 0.000 2.586 134 I HA 0.450 4.620 4.170 0.000 0.000 0.288 134 I C -0.745 175.481 176.117 0.182 0.000 1.147 134 I CA -0.679 60.695 61.300 0.123 0.000 1.047 134 I CB 1.961 39.875 38.000 -0.144 0.000 1.244 134 I HN 0.357 nan 8.210 nan 0.000 0.429 135 A N 7.863 130.746 122.820 0.106 0.000 2.290 135 A HA 0.828 5.148 4.320 0.000 0.000 0.310 135 A C -0.803 176.856 177.584 0.124 0.000 1.202 135 A CA -0.321 51.781 52.037 0.109 0.000 0.837 135 A CB 0.589 19.630 19.000 0.069 0.000 1.139 135 A HN 0.685 nan 8.150 nan 0.000 0.509 136 L N 2.515 123.844 121.223 0.178 0.000 2.325 136 L HA 0.472 4.812 4.340 0.000 0.000 0.281 136 L C 0.093 177.191 176.870 0.380 0.000 1.004 136 L CA -0.432 54.561 54.840 0.256 0.000 0.823 136 L CB 1.810 43.974 42.059 0.175 0.000 1.236 136 L HN 0.769 nan 8.230 nan 0.000 0.415 137 K N 3.071 123.664 120.400 0.322 0.000 2.293 137 K HA 0.305 4.625 4.320 0.000 0.000 0.267 137 K C -0.577 176.107 176.600 0.139 0.000 1.010 137 K CA -0.533 55.886 56.287 0.220 0.000 0.875 137 K CB 1.410 33.957 32.500 0.078 0.000 1.106 137 K HN 0.652 nan 8.250 nan 0.000 0.450 138 C N 4.974 124.324 119.300 0.083 0.000 2.634 138 C HA 0.032 4.492 4.460 0.000 0.000 0.418 138 C C 1.854 176.654 174.990 -0.317 0.000 1.373 138 C CA 0.107 58.877 59.018 -0.412 0.000 1.756 138 C CB -0.271 27.370 27.740 -0.165 0.000 2.589 138 C HN 1.105 nan 8.230 nan 0.000 0.602 139 K N 3.092 123.201 120.400 -0.484 0.000 2.148 139 K HA -0.114 4.206 4.320 0.000 0.000 0.204 139 K C 0.821 177.096 176.600 -0.541 0.000 1.050 139 K CA 1.911 57.904 56.287 -0.491 0.000 0.942 139 K CB -0.091 32.022 32.500 -0.645 0.000 0.724 139 K HN 0.886 nan 8.250 nan 0.000 0.446 140 Y N 0.177 120.363 120.300 -0.190 0.000 2.186 140 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 140 Y C 2.739 178.588 175.900 -0.085 0.000 1.109 140 Y CA 1.016 59.039 58.100 -0.128 0.000 1.099 140 Y CB -0.701 37.672 38.460 -0.145 0.000 1.030 140 Y HN 0.319 nan 8.280 nan 0.000 0.495 141 C N -0.177 119.178 119.300 0.092 0.000 2.539 141 C HA 0.163 4.623 4.460 0.000 0.000 0.268 141 C C 0.918 175.929 174.990 0.034 0.000 1.395 141 C CA 0.085 59.144 59.018 0.069 0.000 1.757 141 C CB -1.239 26.564 27.740 0.105 0.000 1.851 141 C HN 0.682 nan 8.230 nan 0.000 0.545 142 E N -0.230 119.970 120.200 -0.001 0.000 2.971 142 E HA -0.171 4.179 4.350 0.000 0.000 0.278 142 E C -0.508 176.083 176.600 -0.016 0.000 1.009 142 E CA 0.667 57.053 56.400 -0.023 0.000 0.862 142 E CB -0.837 28.844 29.700 -0.032 0.000 1.436 142 E HN 0.682 nan 8.360 nan 0.000 0.434 143 K N 1.080 121.491 120.400 0.018 0.000 2.118 143 K HA 0.375 4.696 4.320 0.000 0.000 0.264 143 K C 0.049 176.536 176.600 -0.188 0.000 1.000 143 K CA -0.145 56.076 56.287 -0.111 0.000 0.929 143 K CB 1.178 33.630 32.500 -0.079 0.000 1.021 143 K HN 0.131 nan 8.250 nan 0.000 0.463 144 E N 1.501 121.444 120.200 -0.429 0.000 2.199 144 E HA 0.463 4.813 4.350 0.000 0.000 0.269 144 E C -1.220 175.032 176.600 -0.579 0.000 0.899 144 E CA -0.490 55.742 56.400 -0.281 0.000 0.772 144 E CB 0.813 30.442 29.700 -0.120 0.000 1.155 144 E HN 0.276 nan 8.360 nan 0.000 0.408 145 F N 0.662 120.668 119.950 0.095 0.000 2.620 145 F HA 0.353 4.880 4.527 0.000 0.000 0.320 145 F C 0.301 176.122 175.800 0.034 0.000 1.069 145 F CA -1.040 56.991 58.000 0.053 0.000 0.953 145 F CB 1.773 40.800 39.000 0.045 0.000 1.322 145 F HN 0.331 nan 8.300 nan 0.000 0.479 146 S N 0.201 116.019 115.700 0.197 0.000 2.586 146 S HA 0.150 4.620 4.470 0.000 0.000 0.274 146 S C 1.061 175.680 174.600 0.032 0.000 1.281 146 S CA -0.479 57.776 58.200 0.091 0.000 1.035 146 S CB 0.553 63.751 63.200 -0.004 0.000 0.962 146 S HN 0.841 nan 8.310 nan 0.000 0.512 147 H N 3.237 122.309 119.070 0.005 0.000 2.489 147 H HA -0.086 4.470 4.556 0.000 0.000 0.295 147 H C 0.935 176.230 175.328 -0.055 0.000 1.082 147 H CA 1.577 57.593 56.048 -0.054 0.000 1.295 147 H CB -0.717 28.995 29.762 -0.083 0.000 1.380 147 H HN 0.638 nan 8.280 nan 0.000 0.548 148 N N 0.926 119.270 118.700 -0.593 0.000 2.244 148 N HA -0.076 4.664 4.740 0.000 0.000 0.183 148 N C 2.079 177.491 175.510 -0.164 0.000 1.016 148 N CA 1.101 53.929 53.050 -0.370 0.000 0.866 148 N CB 0.008 38.288 38.487 -0.343 0.000 0.980 148 N HN 0.271 nan 8.380 nan 0.000 0.430 149 V N 0.770 120.615 119.914 -0.115 0.000 2.331 149 V HA -0.090 4.030 4.120 0.000 0.000 0.242 149 V C 2.449 178.468 176.094 -0.125 0.000 1.034 149 V CA 0.860 63.116 62.300 -0.072 0.000 1.027 149 V CB -0.434 31.401 31.823 0.020 0.000 0.667 149 V HN -0.006 nan 8.190 nan 0.000 0.457 150 V N 0.138 119.965 119.914 -0.144 0.000 2.469 150 V HA -0.246 3.874 4.120 0.000 0.000 0.251 150 V C 2.207 178.208 176.094 -0.154 0.000 1.064 150 V CA 1.812 63.980 62.300 -0.222 0.000 1.066 150 V CB -0.614 31.039 31.823 -0.284 0.000 0.667 150 V HN 0.440 nan 8.190 nan 0.000 0.461 151 L N -0.153 121.010 121.223 -0.099 0.000 2.270 151 L HA 0.147 4.487 4.340 0.000 0.000 0.210 151 L C 2.088 178.938 176.870 -0.033 0.000 1.104 151 L CA 0.935 55.746 54.840 -0.047 0.000 0.804 151 L CB -0.395 41.651 42.059 -0.021 0.000 0.937 151 L HN 0.312 nan 8.230 nan 0.000 0.450 152 A N 0.095 122.883 122.820 -0.053 0.000 2.579 152 A HA 0.068 4.388 4.320 0.000 0.000 0.273 152 A C 0.642 178.194 177.584 -0.053 0.000 1.363 152 A CA -0.320 51.693 52.037 -0.040 0.000 0.953 152 A CB -0.851 18.124 19.000 -0.042 0.000 1.034 152 A HN 0.452 nan 8.150 nan 0.000 0.536 153 N N 0.000 118.660 118.700 -0.066 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 153 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667