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 3ehd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKIYFAGPLF SQADLRYNAY LVEQIRQLDK TIDLYLPQEN AAINDKSAYA DATA SEQUENCE DSKXIALADT ENVLASDLLV ALLDGPTIDA GVASEIGVAY AKGIPVVALY DATA SEQUENCE TDSRQQGADN HQKLDALNEI AENQFHYLNL YTVGLIKLNG RVVSSEEDLL DATA SEQUENCE EEIKQRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.035 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 K N 3.435 123.860 120.400 0.043 0.000 2.227 3 K HA 0.598 4.917 4.320 -0.001 0.000 0.280 3 K C -0.386 176.267 176.600 0.087 0.000 1.041 3 K CA -0.537 55.789 56.287 0.065 0.000 0.905 3 K CB 1.569 34.104 32.500 0.058 0.000 1.068 3 K HN 0.492 nan 8.250 nan 0.000 0.470 4 I N 3.038 123.676 120.570 0.114 0.000 2.404 4 I HA 0.188 4.358 4.170 -0.001 0.000 0.293 4 I C -0.704 175.549 176.117 0.228 0.000 0.992 4 I CA -1.133 60.253 61.300 0.143 0.000 1.149 4 I CB 0.973 39.044 38.000 0.118 0.000 1.315 4 I HN 0.531 nan 8.210 nan 0.000 0.446 5 Y N 6.642 127.015 120.300 0.122 0.000 2.328 5 Y HA 0.346 4.895 4.550 -0.001 0.000 0.337 5 Y C -0.982 175.030 175.900 0.187 0.000 1.008 5 Y CA -0.629 57.578 58.100 0.179 0.000 1.129 5 Y CB 1.078 39.602 38.460 0.105 0.000 1.185 5 Y HN 0.432 nan 8.280 nan 0.000 0.476 6 F N 6.564 126.297 119.950 -0.361 0.000 2.335 6 F HA 0.644 5.170 4.527 -0.001 0.000 0.365 6 F C -0.149 175.429 175.800 -0.370 0.000 1.122 6 F CA -0.717 57.127 58.000 -0.261 0.000 1.151 6 F CB 0.007 38.878 39.000 -0.214 0.000 1.282 6 F HN 0.667 nan 8.300 nan 0.000 0.513 7 A N 4.538 127.223 122.820 -0.225 0.000 2.320 7 A HA 0.782 5.102 4.320 -0.001 0.000 0.287 7 A C 0.134 177.651 177.584 -0.112 0.000 1.181 7 A CA 0.287 52.320 52.037 -0.006 0.000 0.831 7 A CB 0.143 19.250 19.000 0.177 0.000 1.102 7 A HN 1.094 nan 8.150 nan 0.000 0.513 8 G N 2.497 111.312 108.800 0.025 0.000 2.404 8 G HA2 0.530 4.489 3.960 -0.001 0.000 0.298 8 G HA3 0.530 4.489 3.960 -0.001 0.000 0.298 8 G C -3.452 171.470 174.900 0.038 0.000 1.577 8 G CA -0.712 44.415 45.100 0.046 0.000 0.847 8 G HN 0.560 nan 8.290 nan 0.000 0.598 9 P HA 0.335 nan 4.420 nan 0.000 0.269 9 P C 0.378 177.484 177.300 -0.324 0.000 1.209 9 P CA -0.147 62.915 63.100 -0.064 0.000 0.776 9 P CB 1.026 32.834 31.700 0.179 0.000 0.876 10 L N -1.973 118.652 121.223 -0.997 0.000 3.425 10 L HA 0.423 4.763 4.340 -0.001 0.000 0.330 10 L C 0.122 176.590 176.870 -0.671 0.000 1.317 10 L CA -0.103 54.330 54.840 -0.678 0.000 0.940 10 L CB -0.292 41.457 42.059 -0.517 0.000 1.378 10 L HN 0.006 nan 8.230 nan 0.000 0.611 11 F N -0.321 119.662 119.950 0.055 0.000 2.514 11 F HA 0.347 4.873 4.527 -0.001 0.000 0.281 11 F C 1.721 177.543 175.800 0.037 0.000 1.060 11 F CA 0.081 58.107 58.000 0.044 0.000 1.397 11 F CB -0.470 38.558 39.000 0.046 0.000 1.129 11 F HN 0.218 nan 8.300 nan 0.000 0.620 12 S N 0.757 116.564 115.700 0.179 0.000 2.632 12 S HA 0.152 4.621 4.470 -0.001 0.000 0.271 12 S C 0.984 175.621 174.600 0.061 0.000 1.260 12 S CA -0.690 57.577 58.200 0.110 0.000 1.010 12 S CB 1.391 64.651 63.200 0.101 0.000 0.965 12 S HN 0.117 nan 8.310 nan 0.000 0.534 13 Q N 1.172 121.000 119.800 0.046 0.000 2.135 13 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 13 Q C 2.500 178.517 176.000 0.028 0.000 0.981 13 Q CA 1.856 57.676 55.803 0.029 0.000 0.856 13 Q CB -1.184 27.566 28.738 0.020 0.000 0.902 13 Q HN 0.946 nan 8.270 nan 0.000 0.425 14 A N 1.523 124.361 122.820 0.029 0.000 1.883 14 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 14 A C 1.769 179.389 177.584 0.060 0.000 1.186 14 A CA 1.929 53.980 52.037 0.024 0.000 0.624 14 A CB -0.376 18.625 19.000 0.001 0.000 0.822 14 A HN 0.244 nan 8.150 nan 0.000 0.444 15 D N -0.316 120.123 120.400 0.065 0.000 2.137 15 D HA -0.020 4.619 4.640 -0.001 0.000 0.202 15 D C 2.018 178.366 176.300 0.079 0.000 0.970 15 D CA 0.724 54.783 54.000 0.099 0.000 0.837 15 D CB -0.317 40.524 40.800 0.067 0.000 0.981 15 D HN 0.421 nan 8.370 nan 0.000 0.475 16 L N 0.604 121.838 121.223 0.019 0.000 2.012 16 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 16 L C 2.613 179.481 176.870 -0.003 0.000 1.073 16 L CA 1.331 56.158 54.840 -0.021 0.000 0.748 16 L CB -0.182 41.861 42.059 -0.026 0.000 0.891 16 L HN -0.058 nan 8.230 nan 0.000 0.431 17 R N -1.611 118.909 120.500 0.033 0.000 2.075 17 R HA -0.201 4.138 4.340 -0.001 0.000 0.232 17 R C 2.287 178.649 176.300 0.104 0.000 1.126 17 R CA 1.524 57.649 56.100 0.042 0.000 0.963 17 R CB -0.512 29.808 30.300 0.032 0.000 0.858 17 R HN 0.242 nan 8.270 nan 0.000 0.435 18 Y N 2.264 122.570 120.300 0.010 0.000 2.200 18 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 18 Y C 1.814 177.781 175.900 0.113 0.000 1.137 18 Y CA 1.345 59.490 58.100 0.075 0.000 1.163 18 Y CB -0.236 38.264 38.460 0.067 0.000 0.988 18 Y HN 0.020 nan 8.280 nan 0.000 0.518 19 N N 0.436 119.148 118.700 0.020 0.000 2.069 19 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 19 N C 2.018 177.290 175.510 -0.397 0.000 1.031 19 N CA 1.643 54.555 53.050 -0.230 0.000 0.852 19 N CB -0.901 37.468 38.487 -0.198 0.000 1.018 19 N HN 0.486 nan 8.380 nan 0.000 0.423 20 A N 0.417 123.105 122.820 -0.220 0.000 1.902 20 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 20 A C 2.192 179.689 177.584 -0.146 0.000 1.181 20 A CA 1.318 53.237 52.037 -0.196 0.000 0.623 20 A CB -1.027 17.908 19.000 -0.108 0.000 0.818 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 Y N 0.138 120.312 120.300 -0.210 0.000 2.145 21 Y HA -0.129 4.419 4.550 -0.003 0.000 0.286 21 Y C 1.943 177.697 175.900 -0.243 0.000 1.145 21 Y CA 1.791 59.782 58.100 -0.183 0.000 1.148 21 Y CB -0.336 38.053 38.460 -0.119 0.000 0.981 21 Y HN 0.189 nan 8.280 nan 0.000 0.507 22 L N 0.028 120.976 121.223 -0.457 0.000 2.017 22 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 22 L C 2.674 179.315 176.870 -0.382 0.000 1.073 22 L CA 1.675 56.209 54.840 -0.511 0.000 0.745 22 L CB -0.699 41.162 42.059 -0.330 0.000 0.894 22 L HN 0.445 nan 8.230 nan 0.000 0.432 23 V N -2.663 116.989 119.914 -0.436 0.000 2.515 23 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 23 V C 2.180 178.118 176.094 -0.261 0.000 1.058 23 V CA 1.880 63.952 62.300 -0.381 0.000 1.064 23 V CB -0.620 30.880 31.823 -0.539 0.000 0.675 23 V HN 0.565 nan 8.190 nan 0.000 0.461 24 E N 0.522 120.566 120.200 -0.260 0.000 2.077 24 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 24 E C 2.301 178.784 176.600 -0.195 0.000 0.989 24 E CA 1.846 58.128 56.400 -0.196 0.000 0.800 24 E CB -0.324 29.279 29.700 -0.163 0.000 0.746 24 E HN 0.798 nan 8.360 nan 0.000 0.452 25 Q N 0.082 119.719 119.800 -0.272 0.000 2.124 25 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 25 Q C 2.353 178.265 176.000 -0.147 0.000 0.977 25 Q CA 1.503 57.170 55.803 -0.226 0.000 0.850 25 Q CB -0.094 28.458 28.738 -0.311 0.000 0.901 25 Q HN 0.447 nan 8.270 nan 0.000 0.429 26 I N 0.267 120.754 120.570 -0.137 0.000 2.252 26 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 26 I C 2.310 178.390 176.117 -0.061 0.000 1.102 26 I CA 1.117 62.373 61.300 -0.072 0.000 1.385 26 I CB -0.156 37.827 38.000 -0.029 0.000 1.064 26 I HN 0.111 nan 8.210 nan 0.000 0.414 27 R N 0.373 120.824 120.500 -0.081 0.000 2.115 27 R HA -0.132 4.208 4.340 -0.001 0.000 0.230 27 R C 2.181 178.447 176.300 -0.056 0.000 1.111 27 R CA 0.985 57.046 56.100 -0.065 0.000 0.976 27 R CB -0.197 30.055 30.300 -0.079 0.000 0.870 27 R HN 0.443 nan 8.270 nan 0.000 0.445 28 Q N 0.105 119.864 119.800 -0.068 0.000 2.437 28 Q HA -0.102 4.237 4.340 -0.001 0.000 0.210 28 Q C 1.567 177.541 176.000 -0.043 0.000 0.972 28 Q CA 0.551 56.320 55.803 -0.056 0.000 0.903 28 Q CB 0.115 28.814 28.738 -0.066 0.000 0.967 28 Q HN 0.154 nan 8.270 nan 0.000 0.486 29 L N 0.299 121.497 121.223 -0.042 0.000 2.093 29 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 29 L C 0.387 177.244 176.870 -0.021 0.000 1.085 29 L CA 1.560 56.382 54.840 -0.030 0.000 0.755 29 L CB 0.322 42.365 42.059 -0.027 0.000 0.904 29 L HN 0.086 nan 8.230 nan 0.000 0.435 30 D N -2.227 118.161 120.400 -0.020 0.000 2.795 30 D HA 0.043 4.682 4.640 -0.001 0.000 0.206 30 D C 0.242 176.534 176.300 -0.012 0.000 1.278 30 D CA -0.222 53.770 54.000 -0.013 0.000 0.839 30 D CB 1.174 41.969 40.800 -0.008 0.000 1.700 30 D HN -0.126 nan 8.370 nan 0.000 0.549 31 K N 0.338 120.731 120.400 -0.011 0.000 2.281 31 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 31 K C 1.734 178.331 176.600 -0.005 0.000 1.046 31 K CA 1.727 58.008 56.287 -0.010 0.000 0.938 31 K CB 0.026 32.521 32.500 -0.009 0.000 0.737 31 K HN 0.505 nan 8.250 nan 0.000 0.458 32 T N -1.347 113.205 114.554 -0.002 0.000 3.113 32 T HA 0.113 4.462 4.350 -0.001 0.000 0.256 32 T C 0.814 175.518 174.700 0.007 0.000 1.131 32 T CA -0.106 61.996 62.100 0.002 0.000 1.074 32 T CB -0.182 68.688 68.868 0.003 0.000 0.944 32 T HN -0.022 nan 8.240 nan 0.000 0.516 33 I N 2.837 123.410 120.570 0.005 0.000 2.517 33 I HA 0.182 4.351 4.170 -0.001 0.000 0.285 33 I C -0.137 175.989 176.117 0.015 0.000 1.106 33 I CA -0.150 61.157 61.300 0.012 0.000 1.402 33 I CB 0.501 38.505 38.000 0.006 0.000 1.399 33 I HN 0.128 nan 8.210 nan 0.000 0.535 34 D N 8.231 128.649 120.400 0.030 0.000 2.472 34 D HA 0.291 4.930 4.640 -0.001 0.000 0.234 34 D C -1.002 175.338 176.300 0.067 0.000 1.088 34 D CA -0.372 53.654 54.000 0.042 0.000 0.882 34 D CB 0.853 41.681 40.800 0.048 0.000 1.037 34 D HN 0.331 nan 8.370 nan 0.000 0.520 35 L N 4.655 125.908 121.223 0.049 0.000 2.282 35 L HA 0.419 4.758 4.340 -0.001 0.000 0.288 35 L C -1.227 175.686 176.870 0.071 0.000 1.033 35 L CA -1.001 53.877 54.840 0.063 0.000 0.807 35 L CB 0.932 42.999 42.059 0.014 0.000 1.209 35 L HN 0.318 nan 8.230 nan 0.000 0.423 36 Y N 5.880 126.182 120.300 0.004 0.000 2.367 36 Y HA 0.469 5.019 4.550 -0.001 0.000 0.342 36 Y C -1.017 174.812 175.900 -0.118 0.000 0.979 36 Y CA -0.458 57.632 58.100 -0.018 0.000 1.161 36 Y CB 1.316 39.822 38.460 0.076 0.000 1.155 36 Y HN 0.565 nan 8.280 nan 0.000 0.503 37 L N 10.620 131.501 121.223 -0.570 0.000 2.298 37 L HA 0.529 4.868 4.340 -0.001 0.000 0.284 37 L C -2.176 174.324 176.870 -0.616 0.000 1.013 37 L CA -2.498 52.047 54.840 -0.492 0.000 0.824 37 L CB 1.750 43.548 42.059 -0.435 0.000 1.221 37 L HN 0.426 nan 8.230 nan 0.000 0.418 38 P HA -0.234 nan 4.420 nan 0.000 0.216 38 P C 1.067 178.254 177.300 -0.188 0.000 1.153 38 P CA 1.464 64.448 63.100 -0.193 0.000 0.858 38 P CB 0.112 31.821 31.700 0.016 0.000 0.789 39 Q N 0.178 119.861 119.800 -0.195 0.000 2.226 39 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 39 Q C 1.489 177.398 176.000 -0.152 0.000 0.975 39 Q CA 1.475 57.187 55.803 -0.151 0.000 0.866 39 Q CB -0.945 27.699 28.738 -0.156 0.000 0.915 39 Q HN 0.333 nan 8.270 nan 0.000 0.440 40 E N 0.469 120.539 120.200 -0.217 0.000 2.478 40 E HA -0.020 4.329 4.350 -0.001 0.000 0.198 40 E C 0.689 177.193 176.600 -0.159 0.000 1.046 40 E CA 0.345 56.630 56.400 -0.191 0.000 0.870 40 E CB 0.168 29.725 29.700 -0.238 0.000 0.818 40 E HN 0.474 nan 8.360 nan 0.000 0.527 41 N N -0.057 118.546 118.700 -0.162 0.000 2.170 41 N HA 0.124 4.863 4.740 -0.001 0.000 0.222 41 N C -0.466 175.045 175.510 0.002 0.000 1.218 41 N CA 0.007 53.012 53.050 -0.074 0.000 0.889 41 N CB 1.221 39.656 38.487 -0.086 0.000 1.083 41 N HN -0.053 nan 8.380 nan 0.000 0.520 42 A N 1.034 123.849 122.820 -0.009 0.000 2.366 42 A HA 0.622 4.941 4.320 -0.001 0.000 0.272 42 A C 0.615 178.213 177.584 0.023 0.000 1.135 42 A CA -0.441 51.611 52.037 0.025 0.000 0.804 42 A CB 0.297 19.312 19.000 0.024 0.000 1.064 42 A HN 0.226 nan 8.150 nan 0.000 0.499 43 A N 3.094 125.935 122.820 0.035 0.000 2.583 43 A HA 0.249 4.568 4.320 -0.001 0.000 0.249 43 A C 0.411 178.014 177.584 0.031 0.000 1.035 43 A CA 0.281 52.337 52.037 0.033 0.000 0.777 43 A CB -0.654 18.369 19.000 0.038 0.000 0.942 43 A HN 0.741 nan 8.150 nan 0.000 0.516 44 I N 3.038 123.623 120.570 0.025 0.000 2.648 44 I HA -0.059 4.110 4.170 -0.001 0.000 0.284 44 I C 0.851 176.987 176.117 0.033 0.000 1.153 44 I CA -0.156 61.159 61.300 0.025 0.000 1.426 44 I CB 0.165 38.176 38.000 0.017 0.000 1.381 44 I HN 0.616 nan 8.210 nan 0.000 0.571 45 N N 5.173 123.895 118.700 0.038 0.000 2.411 45 N HA -0.044 4.695 4.740 -0.001 0.000 0.261 45 N C -0.662 174.872 175.510 0.040 0.000 1.248 45 N CA 0.671 53.748 53.050 0.045 0.000 0.885 45 N CB 0.414 38.930 38.487 0.048 0.000 1.062 45 N HN 0.507 nan 8.380 nan 0.000 0.471 46 D N 1.176 121.603 120.400 0.045 0.000 2.736 46 D HA 0.100 4.739 4.640 -0.001 0.000 0.243 46 D C 0.677 177.006 176.300 0.047 0.000 1.304 46 D CA -0.653 53.371 54.000 0.041 0.000 0.934 46 D CB 0.943 41.767 40.800 0.040 0.000 1.382 46 D HN 0.428 nan 8.370 nan 0.000 0.571 47 K N 1.426 121.849 120.400 0.038 0.000 2.442 47 K HA -0.109 4.210 4.320 -0.001 0.000 0.199 47 K C 1.121 177.745 176.600 0.040 0.000 1.044 47 K CA 1.107 57.416 56.287 0.037 0.000 0.941 47 K CB 0.085 32.600 32.500 0.024 0.000 0.759 47 K HN 0.124 nan 8.250 nan 0.000 0.472 48 S N -0.125 115.601 115.700 0.045 0.000 2.483 48 S HA 0.269 4.739 4.470 -0.001 0.000 0.221 48 S C 0.565 175.210 174.600 0.075 0.000 1.030 48 S CA -0.082 58.147 58.200 0.048 0.000 0.925 48 S CB 0.084 63.306 63.200 0.038 0.000 0.795 48 S HN 0.492 nan 8.310 nan 0.000 0.511 49 A N 1.091 123.963 122.820 0.086 0.000 2.331 49 A HA 0.651 4.970 4.320 -0.001 0.000 0.283 49 A C -0.965 176.726 177.584 0.178 0.000 1.142 49 A CA -0.265 51.834 52.037 0.104 0.000 0.812 49 A CB 0.178 19.220 19.000 0.071 0.000 1.074 49 A HN 0.565 nan 8.150 nan 0.000 0.497 50 Y N 0.904 121.219 120.300 0.024 0.000 2.482 50 Y HA 0.545 5.094 4.550 -0.002 0.000 0.334 50 Y C -0.659 175.257 175.900 0.027 0.000 1.091 50 Y CA -0.227 57.888 58.100 0.025 0.000 1.027 50 Y CB 1.533 40.005 38.460 0.020 0.000 1.306 50 Y HN 1.062 nan 8.280 nan 0.000 0.446 51 A N 4.804 127.154 122.820 -0.782 0.000 2.422 51 A HA 0.591 4.910 4.320 -0.001 0.000 0.302 51 A C -1.312 175.729 177.584 -0.905 0.000 1.041 51 A CA -0.556 51.121 52.037 -0.600 0.000 0.708 51 A CB 0.932 19.783 19.000 -0.249 0.000 1.257 51 A HN 0.771 nan 8.150 nan 0.000 0.414 52 D N 1.182 121.254 120.400 -0.547 0.000 2.478 52 D HA 0.276 4.915 4.640 -0.001 0.000 0.269 52 D C 1.459 177.675 176.300 -0.140 0.000 1.232 52 D CA 0.254 54.078 54.000 -0.293 0.000 1.059 52 D CB 0.340 41.147 40.800 0.011 0.000 1.104 52 D HN 0.478 nan 8.370 nan 0.000 0.566 53 S N -0.444 115.226 115.700 -0.049 0.000 2.370 53 S HA -0.171 4.298 4.470 -0.001 0.000 0.226 53 S C 0.949 175.538 174.600 -0.018 0.000 1.033 53 S CA 0.729 58.915 58.200 -0.024 0.000 1.011 53 S CB -0.618 62.584 63.200 0.004 0.000 0.852 53 S HN 0.499 nan 8.310 nan 0.000 0.457 57 A N 0.983 123.807 122.820 0.006 0.000 1.902 57 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 57 A C 2.044 179.625 177.584 -0.006 0.000 1.181 57 A CA 1.727 53.768 52.037 0.008 0.000 0.623 57 A CB -0.442 18.561 19.000 0.005 0.000 0.818 57 A HN 0.343 nan 8.150 nan 0.000 0.443 58 L N -0.465 120.752 121.223 -0.010 0.000 2.027 58 L HA -0.004 4.335 4.340 -0.001 0.000 0.206 58 L C 2.836 179.693 176.870 -0.022 0.000 1.074 58 L CA 1.958 56.787 54.840 -0.018 0.000 0.745 58 L CB -1.027 41.024 42.059 -0.014 0.000 0.898 58 L HN 0.370 nan 8.230 nan 0.000 0.433 59 A N -1.048 121.766 122.820 -0.009 0.000 1.902 59 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 59 A C 2.017 179.597 177.584 -0.007 0.000 1.181 59 A CA 1.923 53.958 52.037 -0.003 0.000 0.623 59 A CB -0.782 18.231 19.000 0.022 0.000 0.818 59 A HN 0.449 nan 8.150 nan 0.000 0.443 60 D N -0.826 119.583 120.400 0.016 0.000 2.117 60 D HA -0.075 4.564 4.640 -0.001 0.000 0.197 60 D C 2.056 178.291 176.300 -0.109 0.000 0.987 60 D CA 1.816 55.831 54.000 0.025 0.000 0.829 60 D CB -0.318 40.525 40.800 0.070 0.000 0.961 60 D HN 0.394 nan 8.370 nan 0.000 0.460 61 T N 0.007 114.503 114.554 -0.097 0.000 2.788 61 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 61 T C 1.739 176.345 174.700 -0.157 0.000 1.044 61 T CA 1.265 63.284 62.100 -0.136 0.000 1.139 61 T CB -0.243 68.577 68.868 -0.079 0.000 0.867 61 T HN 0.280 nan 8.240 nan 0.000 0.454 62 E N 1.143 121.271 120.200 -0.121 0.000 2.085 62 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 62 E C 1.893 178.385 176.600 -0.180 0.000 0.994 62 E CA 1.428 57.755 56.400 -0.121 0.000 0.801 62 E CB -0.152 29.495 29.700 -0.087 0.000 0.743 62 E HN 0.605 nan 8.360 nan 0.000 0.453 63 N N -0.488 118.066 118.700 -0.244 0.000 2.142 63 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 63 N C 1.850 177.142 175.510 -0.364 0.000 1.023 63 N CA 1.264 54.103 53.050 -0.352 0.000 0.852 63 N CB 0.085 38.292 38.487 -0.466 0.000 0.998 63 N HN -0.027 nan 8.380 nan 0.000 0.424 64 V N 1.527 121.094 119.914 -0.578 0.000 2.255 64 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 64 V C 2.046 177.985 176.094 -0.258 0.000 1.051 64 V CA 1.520 63.458 62.300 -0.604 0.000 1.018 64 V CB -0.585 30.907 31.823 -0.551 0.000 0.641 64 V HN 0.343 nan 8.190 nan 0.000 0.445 65 L N -0.030 121.074 121.223 -0.199 0.000 2.376 65 L HA -0.031 4.308 4.340 -0.001 0.000 0.219 65 L C 2.440 179.254 176.870 -0.092 0.000 1.133 65 L CA 1.021 55.788 54.840 -0.122 0.000 0.816 65 L CB -0.643 41.355 42.059 -0.101 0.000 0.933 65 L HN 0.367 nan 8.230 nan 0.000 0.449 66 A N -0.338 122.421 122.820 -0.102 0.000 2.169 66 A HA 0.006 4.325 4.320 -0.001 0.000 0.212 66 A C 1.401 178.966 177.584 -0.033 0.000 1.153 66 A CA 0.530 52.526 52.037 -0.067 0.000 0.756 66 A CB -0.232 18.718 19.000 -0.082 0.000 0.813 66 A HN 0.423 nan 8.150 nan 0.000 0.471 67 S N -0.513 115.173 115.700 -0.023 0.000 2.610 67 S HA 0.278 4.747 4.470 -0.001 0.000 0.273 67 S C 0.042 174.653 174.600 0.017 0.000 1.274 67 S CA -0.321 57.897 58.200 0.029 0.000 1.023 67 S CB 1.034 64.288 63.200 0.090 0.000 0.962 67 S HN 0.286 nan 8.310 nan 0.000 0.523 68 D N 0.140 120.558 120.400 0.030 0.000 2.323 68 D HA 0.194 4.833 4.640 -0.001 0.000 0.209 68 D C 0.067 176.382 176.300 0.025 0.000 0.973 68 D CA 0.633 54.645 54.000 0.019 0.000 0.874 68 D CB -0.016 40.796 40.800 0.019 0.000 0.930 68 D HN 0.425 nan 8.370 nan 0.000 0.521 69 L N 0.228 121.479 121.223 0.047 0.000 2.545 69 L HA 0.383 4.722 4.340 -0.001 0.000 0.258 69 L C -2.092 174.827 176.870 0.082 0.000 0.942 69 L CA -0.676 54.194 54.840 0.049 0.000 0.855 69 L CB 2.372 44.456 42.059 0.041 0.000 1.374 69 L HN -0.230 nan 8.230 nan 0.000 0.411 70 L N 4.631 125.897 121.223 0.072 0.000 2.307 70 L HA 0.730 5.069 4.340 -0.001 0.000 0.284 70 L C -1.066 175.824 176.870 0.034 0.000 1.023 70 L CA -0.734 54.167 54.840 0.102 0.000 0.810 70 L CB 1.750 43.866 42.059 0.096 0.000 1.231 70 L HN 0.521 nan 8.230 nan 0.000 0.423 71 V N 4.761 124.665 119.914 -0.016 0.000 2.370 71 V HA 0.627 4.746 4.120 -0.001 0.000 0.279 71 V C 0.157 176.072 176.094 -0.299 0.000 1.029 71 V CA -0.415 61.795 62.300 -0.150 0.000 0.870 71 V CB 1.270 32.992 31.823 -0.168 0.000 0.984 71 V HN 0.832 nan 8.190 nan 0.000 0.451 72 A N 6.033 128.728 122.820 -0.209 0.000 2.318 72 A HA 0.841 5.160 4.320 -0.001 0.000 0.317 72 A C -1.109 176.380 177.584 -0.159 0.000 1.159 72 A CA -0.550 51.383 52.037 -0.174 0.000 0.799 72 A CB 0.937 19.904 19.000 -0.056 0.000 1.194 72 A HN 0.638 nan 8.150 nan 0.000 0.479 73 L N 3.011 124.137 121.223 -0.161 0.000 2.265 73 L HA 0.358 4.697 4.340 -0.001 0.000 0.288 73 L C 0.852 177.751 176.870 0.048 0.000 1.058 73 L CA 0.362 55.189 54.840 -0.021 0.000 0.809 73 L CB 1.049 43.126 42.059 0.031 0.000 1.179 73 L HN 0.794 nan 8.230 nan 0.000 0.429 74 L N 1.298 122.576 121.223 0.092 0.000 2.585 74 L HA 0.195 4.534 4.340 -0.001 0.000 0.226 74 L C 0.448 177.418 176.870 0.167 0.000 1.113 74 L CA -0.159 54.740 54.840 0.099 0.000 0.876 74 L CB -0.058 42.030 42.059 0.048 0.000 1.072 74 L HN 0.577 nan 8.230 nan 0.000 0.468 75 D N 1.113 121.623 120.400 0.184 0.000 2.368 75 D HA 0.414 5.053 4.640 -0.001 0.000 0.240 75 D C 0.542 176.915 176.300 0.121 0.000 1.169 75 D CA 1.154 55.248 54.000 0.155 0.000 0.906 75 D CB 1.479 42.306 40.800 0.045 0.000 1.187 75 D HN 0.195 nan 8.370 nan 0.000 0.435 76 G N 0.766 109.624 108.800 0.098 0.000 2.340 76 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.527 76 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.527 76 G C -2.244 172.768 174.900 0.186 0.000 1.381 76 G CA -0.587 44.579 45.100 0.110 0.000 1.001 76 G HN 0.233 nan 8.290 nan 0.000 0.626 77 P HA 0.029 nan 4.420 nan 0.000 0.219 77 P C 0.922 178.363 177.300 0.235 0.000 1.146 77 P CA 2.259 65.498 63.100 0.232 0.000 0.808 77 P CB -0.054 31.730 31.700 0.140 0.000 0.779 78 T N -3.804 110.856 114.554 0.177 0.000 2.864 78 T HA 0.548 4.897 4.350 -0.001 0.000 0.299 78 T C -0.071 174.706 174.700 0.128 0.000 1.166 78 T CA -0.986 61.197 62.100 0.138 0.000 1.007 78 T CB 1.180 70.110 68.868 0.103 0.000 1.219 78 T HN -0.169 nan 8.240 nan 0.000 0.506 79 I N 1.783 122.408 120.570 0.092 0.000 2.618 79 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 79 I C 0.738 176.909 176.117 0.091 0.000 1.146 79 I CA -0.142 61.205 61.300 0.079 0.000 1.425 79 I CB 0.218 38.238 38.000 0.033 0.000 1.383 79 I HN 0.812 nan 8.210 nan 0.000 0.562 80 D N 4.902 125.368 120.400 0.110 0.000 2.533 80 D HA 0.050 4.690 4.640 -0.001 0.000 0.236 80 D C 1.083 177.450 176.300 0.111 0.000 1.137 80 D CA 0.391 54.469 54.000 0.131 0.000 0.867 80 D CB 1.156 42.062 40.800 0.176 0.000 1.170 80 D HN 0.630 nan 8.370 nan 0.000 0.474 81 A N 3.500 126.379 122.820 0.100 0.000 1.933 81 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 81 A C 2.108 179.747 177.584 0.092 0.000 1.175 81 A CA 1.697 53.782 52.037 0.081 0.000 0.628 81 A CB -0.976 18.060 19.000 0.061 0.000 0.814 81 A HN 0.723 nan 8.150 nan 0.000 0.444 82 G N -0.619 108.253 108.800 0.120 0.000 2.402 82 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.216 82 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.216 82 G C 1.498 176.476 174.900 0.131 0.000 1.162 82 G CA 1.140 46.319 45.100 0.133 0.000 0.777 82 G HN 0.307 nan 8.290 nan 0.000 0.539 83 V N 1.681 121.678 119.914 0.138 0.000 2.287 83 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 83 V C 3.341 179.484 176.094 0.083 0.000 1.053 83 V CA 2.101 64.469 62.300 0.114 0.000 1.027 83 V CB -0.935 30.947 31.823 0.098 0.000 0.646 83 V HN 0.475 nan 8.190 nan 0.000 0.447 84 A N -0.465 122.400 122.820 0.076 0.000 1.877 84 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 84 A C 2.495 180.121 177.584 0.070 0.000 1.186 84 A CA 2.344 54.419 52.037 0.064 0.000 0.620 84 A CB -0.773 18.268 19.000 0.069 0.000 0.822 84 A HN 0.506 nan 8.150 nan 0.000 0.443 85 S N -0.367 115.377 115.700 0.073 0.000 2.368 85 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 85 S C 1.862 176.493 174.600 0.053 0.000 1.030 85 S CA 1.568 59.807 58.200 0.065 0.000 0.999 85 S CB -0.330 62.905 63.200 0.058 0.000 0.844 85 S HN 0.701 nan 8.310 nan 0.000 0.459 86 E N 0.705 120.936 120.200 0.052 0.000 2.085 86 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 86 E C 1.999 178.614 176.600 0.026 0.000 0.994 86 E CA 1.093 57.507 56.400 0.023 0.000 0.801 86 E CB -0.312 29.419 29.700 0.052 0.000 0.743 86 E HN 0.464 nan 8.360 nan 0.000 0.453 87 I N 0.907 121.503 120.570 0.043 0.000 2.208 87 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 87 I C 2.534 178.689 176.117 0.063 0.000 1.097 87 I CA 1.330 62.654 61.300 0.039 0.000 1.363 87 I CB -0.532 37.477 38.000 0.015 0.000 1.051 87 I HN 0.188 nan 8.210 nan 0.000 0.413 88 G N 0.228 109.072 108.800 0.072 0.000 2.418 88 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 88 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 88 G C 1.706 176.676 174.900 0.117 0.000 1.158 88 G CA 0.879 46.047 45.100 0.114 0.000 0.771 88 G HN 0.249 nan 8.290 nan 0.000 0.545 89 V N 1.604 121.555 119.914 0.061 0.000 2.295 89 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 89 V C 3.342 179.442 176.094 0.009 0.000 1.049 89 V CA 2.115 64.428 62.300 0.023 0.000 1.024 89 V CB -0.928 30.884 31.823 -0.018 0.000 0.648 89 V HN 0.483 nan 8.190 nan 0.000 0.447 90 A N -0.874 121.953 122.820 0.012 0.000 1.877 90 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 90 A C 2.178 179.770 177.584 0.013 0.000 1.186 90 A CA 2.218 54.255 52.037 -0.000 0.000 0.620 90 A CB -0.827 18.181 19.000 0.013 0.000 0.822 90 A HN 0.655 nan 8.150 nan 0.000 0.443 91 Y N 0.667 120.947 120.300 -0.034 0.000 2.145 91 Y HA -0.102 4.447 4.550 -0.002 0.000 0.286 91 Y C 2.602 178.487 175.900 -0.025 0.000 1.145 91 Y CA 1.447 59.526 58.100 -0.036 0.000 1.148 91 Y CB -0.610 37.818 38.460 -0.052 0.000 0.981 91 Y HN 0.288 nan 8.280 nan 0.000 0.507 92 A N -0.036 122.748 122.820 -0.060 0.000 2.070 92 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 92 A C 1.897 179.384 177.584 -0.162 0.000 1.159 92 A CA 1.632 53.598 52.037 -0.118 0.000 0.656 92 A CB -0.352 18.663 19.000 0.025 0.000 0.800 92 A HN 0.355 nan 8.150 nan 0.000 0.453 93 K N -1.579 118.739 120.400 -0.135 0.000 2.358 93 K HA 0.221 4.540 4.320 -0.001 0.000 0.197 93 K C 1.004 177.527 176.600 -0.127 0.000 1.025 93 K CA 0.618 56.839 56.287 -0.110 0.000 1.104 93 K CB 0.097 32.552 32.500 -0.075 0.000 0.855 93 K HN 0.716 nan 8.250 nan 0.000 0.531 94 G N 2.045 110.733 108.800 -0.188 0.000 2.143 94 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 94 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 94 G C 0.099 174.943 174.900 -0.093 0.000 0.991 94 G CA -0.038 44.964 45.100 -0.164 0.000 0.689 94 G HN 0.298 nan 8.290 nan 0.000 0.522 95 I N 2.726 123.254 120.570 -0.069 0.000 2.325 95 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 95 I C -1.454 174.658 176.117 -0.008 0.000 1.019 95 I CA -2.270 59.010 61.300 -0.033 0.000 1.302 95 I CB 1.197 39.179 38.000 -0.029 0.000 1.401 95 I HN -0.067 nan 8.210 nan 0.000 0.485 96 P HA 0.100 nan 4.420 nan 0.000 0.271 96 P C -0.774 176.540 177.300 0.022 0.000 1.218 96 P CA -0.079 63.029 63.100 0.014 0.000 0.780 96 P CB 1.209 32.915 31.700 0.010 0.000 0.901 97 V N 3.244 123.173 119.914 0.024 0.000 2.487 97 V HA 0.233 4.352 4.120 -0.001 0.000 0.298 97 V C 0.209 176.306 176.094 0.005 0.000 1.028 97 V CA -0.772 61.538 62.300 0.016 0.000 0.860 97 V CB 2.123 33.956 31.823 0.015 0.000 0.991 97 V HN 0.245 nan 8.190 nan 0.000 0.427 98 V N 4.289 124.202 119.914 -0.002 0.000 2.347 98 V HA 0.767 4.886 4.120 -0.001 0.000 0.280 98 V C 0.485 176.565 176.094 -0.022 0.000 1.021 98 V CA -0.304 61.992 62.300 -0.006 0.000 0.847 98 V CB 1.418 33.242 31.823 0.000 0.000 0.990 98 V HN 1.002 nan 8.190 nan 0.000 0.444 99 A N 5.317 128.130 122.820 -0.012 0.000 2.325 99 A HA 0.888 5.207 4.320 -0.001 0.000 0.333 99 A C -1.019 176.582 177.584 0.028 0.000 1.155 99 A CA -0.570 51.460 52.037 -0.012 0.000 0.814 99 A CB 1.350 20.342 19.000 -0.014 0.000 1.206 99 A HN 0.769 nan 8.150 nan 0.000 0.482 100 L N 1.896 123.144 121.223 0.043 0.000 2.313 100 L HA 0.662 5.001 4.340 -0.001 0.000 0.283 100 L C -1.477 175.502 176.870 0.181 0.000 1.013 100 L CA -0.349 54.551 54.840 0.100 0.000 0.816 100 L CB 1.346 43.463 42.059 0.097 0.000 1.236 100 L HN 0.621 nan 8.230 nan 0.000 0.419 101 Y N 3.223 123.542 120.300 0.032 0.000 2.445 101 Y HA 0.355 4.904 4.550 -0.001 0.000 0.332 101 Y C 0.415 176.328 175.900 0.022 0.000 1.037 101 Y CA -0.434 57.680 58.100 0.025 0.000 1.296 101 Y CB 1.359 39.832 38.460 0.022 0.000 1.099 101 Y HN 0.750 nan 8.280 nan 0.000 0.496 102 T N -0.386 114.008 114.554 -0.266 0.000 3.069 102 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 102 T C 0.292 174.751 174.700 -0.401 0.000 1.053 102 T CA -0.090 61.847 62.100 -0.271 0.000 0.964 102 T CB -0.148 68.650 68.868 -0.117 0.000 1.005 102 T HN 0.568 nan 8.240 nan 0.000 0.532 103 D N 3.052 123.069 120.400 -0.638 0.000 2.570 103 D HA -0.056 4.583 4.640 -0.001 0.000 0.243 103 D C 1.460 177.552 176.300 -0.347 0.000 1.171 103 D CA 0.573 54.272 54.000 -0.500 0.000 0.879 103 D CB 1.075 41.506 40.800 -0.616 0.000 1.143 103 D HN 0.500 nan 8.370 nan 0.000 0.511 104 S N 4.001 119.573 115.700 -0.214 0.000 2.469 104 S HA -0.149 4.320 4.470 -0.001 0.000 0.238 104 S C 1.510 176.057 174.600 -0.088 0.000 0.998 104 S CA 0.543 58.664 58.200 -0.131 0.000 0.957 104 S CB 0.039 63.177 63.200 -0.103 0.000 0.764 104 S HN 0.528 nan 8.310 nan 0.000 0.514 105 R N 1.531 121.984 120.500 -0.078 0.000 2.313 105 R HA 0.072 4.411 4.340 -0.001 0.000 0.199 105 R C 2.428 178.794 176.300 0.110 0.000 0.958 105 R CA 0.770 56.867 56.100 -0.005 0.000 1.047 105 R CB -0.223 30.102 30.300 0.042 0.000 0.955 105 R HN 0.817 nan 8.270 nan 0.000 0.481 106 Q N 1.214 121.080 119.800 0.111 0.000 2.311 106 Q HA -0.082 4.258 4.340 -0.001 0.000 0.203 106 Q C 0.451 176.634 176.000 0.306 0.000 0.954 106 Q CA 0.411 56.374 55.803 0.266 0.000 0.885 106 Q CB 0.078 28.921 28.738 0.175 0.000 0.963 106 Q HN 0.331 nan 8.270 nan 0.000 0.471 107 Q N 0.126 120.023 119.800 0.163 0.000 2.312 107 Q HA 0.408 4.747 4.340 -0.001 0.000 0.236 107 Q C 0.093 176.225 176.000 0.220 0.000 0.965 107 Q CA 0.358 56.264 55.803 0.171 0.000 0.894 107 Q CB 1.236 30.015 28.738 0.069 0.000 1.225 107 Q HN 0.332 nan 8.270 nan 0.000 0.478 108 G N 0.230 109.196 108.800 0.278 0.000 2.173 108 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.142 108 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.142 108 G C 0.612 175.779 174.900 0.444 0.000 1.019 108 G CA 0.100 45.361 45.100 0.269 0.000 0.699 108 G HN 0.895 nan 8.290 nan 0.000 0.495 109 A N 1.058 124.085 122.820 0.345 0.000 2.070 109 A HA 0.134 4.453 4.320 -0.001 0.000 0.220 109 A C 1.913 179.575 177.584 0.129 0.000 1.159 109 A CA 2.250 54.376 52.037 0.148 0.000 0.656 109 A CB -0.261 18.752 19.000 0.022 0.000 0.800 109 A HN 0.747 nan 8.150 nan 0.000 0.453 110 D N -1.092 119.386 120.400 0.130 0.000 2.328 110 D HA -0.016 4.623 4.640 -0.001 0.000 0.221 110 D C 0.145 176.519 176.300 0.123 0.000 1.072 110 D CA -0.226 53.837 54.000 0.105 0.000 0.850 110 D CB -0.558 40.289 40.800 0.079 0.000 0.922 110 D HN 0.231 nan 8.370 nan 0.000 0.516 111 N N 1.090 119.877 118.700 0.144 0.000 2.500 111 N HA -0.015 4.724 4.740 -0.001 0.000 0.236 111 N C 0.836 176.409 175.510 0.105 0.000 1.022 111 N CA -0.214 52.900 53.050 0.106 0.000 0.935 111 N CB 0.486 39.008 38.487 0.059 0.000 1.147 111 N HN 0.308 nan 8.380 nan 0.000 0.512 112 H N 2.427 121.536 119.070 0.066 0.000 2.456 112 H HA -0.020 4.535 4.556 -0.002 0.000 0.296 112 H C 1.114 176.479 175.328 0.061 0.000 1.079 112 H CA 1.467 57.551 56.048 0.061 0.000 1.322 112 H CB 0.302 30.088 29.762 0.041 0.000 1.388 112 H HN 0.545 nan 8.280 nan 0.000 0.538 113 Q N 0.773 120.230 119.800 -0.570 0.000 2.083 113 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 113 Q C 2.102 178.029 176.000 -0.122 0.000 0.969 113 Q CA 1.296 56.866 55.803 -0.389 0.000 0.838 113 Q CB 0.041 28.558 28.738 -0.368 0.000 0.900 113 Q HN 0.545 nan 8.270 nan 0.000 0.436 114 K N 0.546 120.912 120.400 -0.057 0.000 2.063 114 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 114 K C 2.077 178.779 176.600 0.170 0.000 1.048 114 K CA 1.073 57.375 56.287 0.025 0.000 0.928 114 K CB -0.131 32.361 32.500 -0.012 0.000 0.713 114 K HN 0.188 nan 8.250 nan 0.000 0.442 115 L N 0.853 122.183 121.223 0.178 0.000 2.027 115 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 115 L C 1.914 178.849 176.870 0.108 0.000 1.074 115 L CA 1.123 56.065 54.840 0.169 0.000 0.745 115 L CB -0.495 41.645 42.059 0.135 0.000 0.898 115 L HN 0.146 nan 8.230 nan 0.000 0.433 116 D N 0.450 120.897 120.400 0.078 0.000 2.144 116 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 116 D C 2.224 178.550 176.300 0.044 0.000 0.984 116 D CA 1.450 55.487 54.000 0.061 0.000 0.834 116 D CB -0.070 40.764 40.800 0.057 0.000 0.955 116 D HN 0.279 nan 8.370 nan 0.000 0.465 117 A N 0.539 123.378 122.820 0.032 0.000 2.076 117 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 117 A C 2.232 179.842 177.584 0.044 0.000 1.160 117 A CA 0.788 52.840 52.037 0.024 0.000 0.653 117 A CB -0.775 18.227 19.000 0.004 0.000 0.801 117 A HN 0.268 nan 8.150 nan 0.000 0.455 118 L N -0.131 121.135 121.223 0.072 0.000 2.450 118 L HA -0.156 4.183 4.340 -0.001 0.000 0.224 118 L C 1.813 178.709 176.870 0.043 0.000 1.149 118 L CA 0.569 55.452 54.840 0.071 0.000 0.816 118 L CB -0.538 41.576 42.059 0.091 0.000 0.932 118 L HN 0.405 nan 8.230 nan 0.000 0.449 119 N N -0.550 118.173 118.700 0.037 0.000 2.459 119 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 119 N C 0.621 176.143 175.510 0.019 0.000 1.046 119 N CA 0.662 53.727 53.050 0.026 0.000 0.904 119 N CB 0.177 38.680 38.487 0.026 0.000 0.964 119 N HN 0.357 nan 8.380 nan 0.000 0.444 120 E N 0.660 120.871 120.200 0.018 0.000 2.314 120 E HA 0.266 4.615 4.350 -0.001 0.000 0.262 120 E C 0.357 176.963 176.600 0.010 0.000 1.093 120 E CA -0.567 55.840 56.400 0.012 0.000 0.908 120 E CB 1.493 31.199 29.700 0.009 0.000 1.091 120 E HN 0.054 nan 8.360 nan 0.000 0.425 121 I N 1.099 121.672 120.570 0.005 0.000 2.471 121 I HA 0.073 4.242 4.170 -0.001 0.000 0.286 121 I C 0.697 176.815 176.117 0.002 0.000 1.079 121 I CA 0.240 61.541 61.300 0.002 0.000 1.398 121 I CB 0.351 38.350 38.000 -0.001 0.000 1.403 121 I HN 0.619 nan 8.210 nan 0.000 0.530 122 A N 5.188 128.009 122.820 0.001 0.000 2.667 122 A HA -0.160 4.159 4.320 -0.001 0.000 0.298 122 A C 0.624 178.209 177.584 0.003 0.000 1.483 122 A CA 0.645 52.682 52.037 0.001 0.000 0.738 122 A CB -1.307 17.692 19.000 -0.003 0.000 1.067 122 A HN 0.772 nan 8.150 nan 0.000 0.451 123 E N -0.623 119.582 120.200 0.009 0.000 2.876 123 E HA 0.068 4.417 4.350 -0.001 0.000 0.208 123 E C -0.013 176.595 176.600 0.012 0.000 0.981 123 E CA -0.219 56.183 56.400 0.004 0.000 1.174 123 E CB 0.029 29.730 29.700 0.002 0.000 1.047 123 E HN 0.764 nan 8.360 nan 0.000 0.477 124 N N 1.674 120.394 118.700 0.033 0.000 2.442 124 N HA -0.003 4.736 4.740 -0.001 0.000 0.265 124 N C 0.699 176.219 175.510 0.018 0.000 1.138 124 N CA 0.440 53.535 53.050 0.076 0.000 0.956 124 N CB 0.712 39.267 38.487 0.113 0.000 1.067 124 N HN -0.080 nan 8.380 nan 0.000 0.474 125 Q N 2.172 121.911 119.800 -0.102 0.000 2.319 125 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 125 Q C -0.525 175.297 176.000 -0.296 0.000 0.896 125 Q CA 0.232 55.889 55.803 -0.243 0.000 0.942 125 Q CB 0.288 28.798 28.738 -0.380 0.000 1.083 125 Q HN 0.552 nan 8.270 nan 0.000 0.510 126 F N 0.824 120.825 119.950 0.084 0.000 2.391 126 F HA 0.185 4.711 4.527 -0.002 0.000 0.359 126 F C 0.556 176.460 175.800 0.173 0.000 1.122 126 F CA -1.187 56.888 58.000 0.125 0.000 1.120 126 F CB 0.426 39.490 39.000 0.107 0.000 1.142 126 F HN 0.052 nan 8.300 nan 0.000 0.483 127 H N 3.246 122.482 119.070 0.276 0.000 2.871 127 H HA 0.098 4.654 4.556 -0.001 0.000 0.355 127 H C -1.362 174.150 175.328 0.307 0.000 1.092 127 H CA 0.064 56.266 56.048 0.256 0.000 1.420 127 H CB 0.461 30.358 29.762 0.226 0.000 1.400 127 H HN 0.577 nan 8.280 nan 0.000 0.604 128 Y N 4.901 124.892 120.300 -0.514 0.000 2.364 128 Y HA 0.420 4.969 4.550 -0.001 0.000 0.340 128 Y C -1.629 174.028 175.900 -0.406 0.000 0.975 128 Y CA -1.034 56.884 58.100 -0.304 0.000 1.089 128 Y CB 0.863 39.219 38.460 -0.173 0.000 1.192 128 Y HN 0.590 nan 8.280 nan 0.000 0.454 129 L N 6.005 126.664 121.223 -0.940 0.000 2.346 129 L HA 0.344 4.683 4.340 -0.001 0.000 0.276 129 L C -0.151 176.067 176.870 -1.086 0.000 1.006 129 L CA -1.012 53.370 54.840 -0.764 0.000 0.817 129 L CB 1.518 43.213 42.059 -0.606 0.000 1.272 129 L HN 0.705 nan 8.230 nan 0.000 0.421 130 N N 3.198 121.558 118.700 -0.567 0.000 2.440 130 N HA 0.016 4.755 4.740 -0.001 0.000 0.265 130 N C 0.651 176.034 175.510 -0.212 0.000 1.239 130 N CA 0.166 53.055 53.050 -0.268 0.000 0.909 130 N CB 1.012 39.502 38.487 0.005 0.000 1.066 130 N HN 0.640 nan 8.380 nan 0.000 0.474 131 L N 3.971 125.119 121.223 -0.125 0.000 2.395 131 L HA -0.109 4.230 4.340 -0.001 0.000 0.218 131 L C 1.728 178.569 176.870 -0.048 0.000 1.130 131 L CA 0.354 55.133 54.840 -0.102 0.000 0.826 131 L CB -0.414 41.622 42.059 -0.039 0.000 0.941 131 L HN 0.625 nan 8.230 nan 0.000 0.451 132 Y N 1.338 121.593 120.300 -0.076 0.000 2.089 132 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 132 Y C 2.678 178.513 175.900 -0.109 0.000 1.139 132 Y CA 2.339 60.390 58.100 -0.082 0.000 1.123 132 Y CB -0.477 37.950 38.460 -0.055 0.000 0.980 132 Y HN 0.047 nan 8.280 nan 0.000 0.493 133 T N -0.287 114.212 114.554 -0.092 0.000 2.720 133 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 133 T C 2.061 176.625 174.700 -0.225 0.000 1.037 133 T CA 1.784 63.789 62.100 -0.160 0.000 1.144 133 T CB -0.855 67.986 68.868 -0.046 0.000 0.864 133 T HN 0.222 nan 8.240 nan 0.000 0.444 134 V N 1.359 121.149 119.914 -0.205 0.000 2.343 134 V HA -0.090 4.029 4.120 -0.001 0.000 0.247 134 V C 2.883 178.851 176.094 -0.210 0.000 1.051 134 V CA 1.968 64.149 62.300 -0.199 0.000 1.036 134 V CB -1.336 30.360 31.823 -0.210 0.000 0.654 134 V HN 0.609 nan 8.190 nan 0.000 0.451 135 G N -0.357 108.291 108.800 -0.254 0.000 2.422 135 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 135 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 135 G C 1.581 176.278 174.900 -0.338 0.000 1.146 135 G CA 0.784 45.730 45.100 -0.258 0.000 0.769 135 G HN 0.459 nan 8.290 nan 0.000 0.547 136 L N 0.025 120.952 121.223 -0.493 0.000 2.083 136 L HA -0.059 4.281 4.340 -0.001 0.000 0.209 136 L C 2.843 179.560 176.870 -0.255 0.000 1.083 136 L CA 0.699 55.195 54.840 -0.574 0.000 0.752 136 L CB -0.376 41.309 42.059 -0.623 0.000 0.899 136 L HN 0.221 nan 8.230 nan 0.000 0.433 137 I N -0.195 120.270 120.570 -0.175 0.000 2.179 137 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 137 I C 2.499 178.586 176.117 -0.050 0.000 1.088 137 I CA 1.507 62.761 61.300 -0.076 0.000 1.357 137 I CB -0.290 37.664 38.000 -0.075 0.000 1.051 137 I HN 0.192 nan 8.210 nan 0.000 0.409 138 K N 0.530 120.881 120.400 -0.081 0.000 2.217 138 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 138 K C 2.034 178.619 176.600 -0.026 0.000 1.051 138 K CA 0.914 57.170 56.287 -0.051 0.000 0.952 138 K CB -0.083 32.377 32.500 -0.066 0.000 0.736 138 K HN 0.319 nan 8.250 nan 0.000 0.453 139 L N 0.691 121.894 121.223 -0.032 0.000 2.353 139 L HA -0.141 4.198 4.340 -0.001 0.000 0.220 139 L C 0.595 177.527 176.870 0.103 0.000 1.133 139 L CA 0.642 55.505 54.840 0.038 0.000 0.798 139 L CB -0.170 41.913 42.059 0.039 0.000 0.922 139 L HN 0.187 nan 8.230 nan 0.000 0.445 140 N N -0.105 118.650 118.700 0.091 0.000 2.946 140 N HA 0.379 5.118 4.740 -0.001 0.000 0.213 140 N C -0.538 174.997 175.510 0.042 0.000 1.440 140 N CA 0.607 53.698 53.050 0.069 0.000 0.745 140 N CB 0.542 39.078 38.487 0.082 0.000 1.471 140 N HN 0.197 nan 8.380 nan 0.000 0.569 141 G N 0.847 109.660 108.800 0.022 0.000 2.339 141 G HA2 0.288 4.248 3.960 -0.001 0.000 0.275 141 G HA3 0.288 4.248 3.960 -0.001 0.000 0.275 141 G C -1.961 172.940 174.900 0.002 0.000 1.323 141 G CA -0.953 44.154 45.100 0.012 0.000 0.927 141 G HN 0.409 nan 8.290 nan 0.000 0.486 142 R N -1.222 119.277 120.500 -0.001 0.000 2.629 142 R HA 0.569 4.908 4.340 -0.001 0.000 0.266 142 R C -1.667 174.634 176.300 0.001 0.000 1.051 142 R CA -0.632 55.468 56.100 -0.000 0.000 0.895 142 R CB 2.152 32.456 30.300 0.007 0.000 1.246 142 R HN 0.655 nan 8.270 nan 0.000 0.459 143 V N 4.563 124.480 119.914 0.005 0.000 2.370 143 V HA 0.434 4.553 4.120 -0.001 0.000 0.283 143 V C 0.117 176.241 176.094 0.051 0.000 1.023 143 V CA -0.630 61.684 62.300 0.025 0.000 0.857 143 V CB 1.265 33.094 31.823 0.011 0.000 0.985 143 V HN 0.535 nan 8.190 nan 0.000 0.443 144 V N 2.237 122.190 119.914 0.065 0.000 2.919 144 V HA 0.754 4.873 4.120 -0.001 0.000 0.316 144 V C 0.597 176.747 176.094 0.094 0.000 1.077 144 V CA 0.062 62.403 62.300 0.068 0.000 0.977 144 V CB 2.022 33.875 31.823 0.049 0.000 1.039 144 V HN 0.834 nan 8.190 nan 0.000 0.441 145 S N 0.252 115.996 115.700 0.072 0.000 2.578 145 S HA 0.379 4.848 4.470 -0.001 0.000 0.231 145 S C 0.541 175.156 174.600 0.026 0.000 0.994 145 S CA 0.268 58.495 58.200 0.045 0.000 0.956 145 S CB -0.507 62.709 63.200 0.026 0.000 0.870 145 S HN 1.684 nan 8.310 nan 0.000 0.494 146 S N 0.123 115.851 115.700 0.047 0.000 2.588 146 S HA 0.522 4.991 4.470 -0.001 0.000 0.275 146 S C 0.135 174.779 174.600 0.073 0.000 1.130 146 S CA -0.822 57.411 58.200 0.055 0.000 0.855 146 S CB 1.462 64.687 63.200 0.042 0.000 1.116 146 S HN 0.095 nan 8.310 nan 0.000 0.472 147 E N 0.766 121.023 120.200 0.096 0.000 2.106 147 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 147 E C 1.669 178.295 176.600 0.043 0.000 0.984 147 E CA 1.183 57.634 56.400 0.086 0.000 0.806 147 E CB -0.056 29.717 29.700 0.122 0.000 0.750 147 E HN 0.830 nan 8.360 nan 0.000 0.458 148 E N 0.986 121.211 120.200 0.042 0.000 2.031 148 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 148 E C 1.327 177.940 176.600 0.022 0.000 0.994 148 E CA 1.471 57.887 56.400 0.026 0.000 0.800 148 E CB 0.114 29.830 29.700 0.028 0.000 0.752 148 E HN 0.142 nan 8.360 nan 0.000 0.447 149 D N 0.565 120.981 120.400 0.028 0.000 2.178 149 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 149 D C 1.964 178.279 176.300 0.024 0.000 0.980 149 D CA 0.505 54.521 54.000 0.025 0.000 0.842 149 D CB -0.287 40.531 40.800 0.030 0.000 0.948 149 D HN 0.184 nan 8.370 nan 0.000 0.472 150 L N 0.525 121.765 121.223 0.029 0.000 2.017 150 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 150 L C 2.112 178.990 176.870 0.014 0.000 1.073 150 L CA 1.474 56.329 54.840 0.025 0.000 0.745 150 L CB -0.589 41.489 42.059 0.032 0.000 0.894 150 L HN 0.008 nan 8.230 nan 0.000 0.432 151 L N -0.737 120.490 121.223 0.006 0.000 2.046 151 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 151 L C 2.596 179.466 176.870 -0.000 0.000 1.077 151 L CA 1.401 56.238 54.840 -0.004 0.000 0.747 151 L CB -0.631 41.417 42.059 -0.018 0.000 0.896 151 L HN 0.322 nan 8.230 nan 0.000 0.432 152 E N 0.619 120.821 120.200 0.004 0.000 2.077 152 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 152 E C 1.956 178.560 176.600 0.007 0.000 0.989 152 E CA 1.536 57.939 56.400 0.005 0.000 0.800 152 E CB 0.010 29.715 29.700 0.008 0.000 0.746 152 E HN 0.348 nan 8.360 nan 0.000 0.452 153 E N 0.018 120.224 120.200 0.010 0.000 2.106 153 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 153 E C 1.999 178.605 176.600 0.010 0.000 0.984 153 E CA 1.366 57.772 56.400 0.010 0.000 0.806 153 E CB -0.340 29.367 29.700 0.013 0.000 0.750 153 E HN 0.437 nan 8.360 nan 0.000 0.458 154 I N 0.403 120.979 120.570 0.010 0.000 2.226 154 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 154 I C 2.570 178.691 176.117 0.008 0.000 1.100 154 I CA 1.203 62.510 61.300 0.011 0.000 1.374 154 I CB -0.304 37.704 38.000 0.014 0.000 1.057 154 I HN 0.118 nan 8.210 nan 0.000 0.413 155 K N 0.729 121.131 120.400 0.004 0.000 2.020 155 K HA -0.270 4.049 4.320 -0.001 0.000 0.212 155 K C 2.203 178.805 176.600 0.003 0.000 1.050 155 K CA 1.758 58.046 56.287 0.002 0.000 0.929 155 K CB -0.156 32.343 32.500 -0.001 0.000 0.714 155 K HN 0.310 nan 8.250 nan 0.000 0.443 156 Q N -0.170 119.632 119.800 0.004 0.000 2.173 156 Q HA -0.204 4.135 4.340 -0.001 0.000 0.208 156 Q C 1.870 177.873 176.000 0.005 0.000 0.989 156 Q CA 1.617 57.423 55.803 0.005 0.000 0.872 156 Q CB -0.004 28.737 28.738 0.006 0.000 0.909 156 Q HN 0.264 nan 8.270 nan 0.000 0.420 157 R N -0.482 120.022 120.500 0.007 0.000 2.317 157 R HA 0.173 4.512 4.340 -0.001 0.000 0.208 157 R C 0.672 176.976 176.300 0.007 0.000 0.914 157 R CA -0.233 55.871 56.100 0.007 0.000 1.060 157 R CB 0.291 30.597 30.300 0.010 0.000 1.015 157 R HN 0.150 nan 8.270 nan 0.000 0.498 158 L N 0.000 121.227 121.223 0.006 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 158 L CA 0.000 54.844 54.840 0.006 0.000 0.813 158 L CB 0.000 42.062 42.059 0.005 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502