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 1ycb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTTLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 L N 1.855 122.989 121.223 -0.149 0.000 2.331 2 L HA 0.765 5.105 4.340 -0.001 0.000 0.268 2 L C 1.171 177.943 176.870 -0.163 0.000 1.015 2 L CA -0.540 54.089 54.840 -0.352 0.000 0.807 2 L CB 1.744 43.164 42.059 -1.064 0.000 1.293 2 L HN 0.223 nan 8.230 nan 0.000 0.451 3 S N -1.382 114.235 115.700 -0.139 0.000 2.634 3 S HA 0.149 4.619 4.470 -0.001 0.000 0.261 3 S C 0.474 175.111 174.600 0.062 0.000 1.271 3 S CA -0.466 57.725 58.200 -0.015 0.000 0.985 3 S CB 0.497 63.682 63.200 -0.025 0.000 0.968 3 S HN 0.576 nan 8.310 nan 0.000 0.568 4 D N 0.967 121.438 120.400 0.118 0.000 2.263 4 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 4 D C 1.939 178.321 176.300 0.137 0.000 0.971 4 D CA 1.400 55.506 54.000 0.178 0.000 0.867 4 D CB -0.864 40.004 40.800 0.115 0.000 0.929 4 D HN 0.770 nan 8.370 nan 0.000 0.492 5 G N 0.477 109.314 108.800 0.062 0.000 2.464 5 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 5 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 5 G C 1.557 176.468 174.900 0.018 0.000 1.138 5 G CA 0.146 45.270 45.100 0.039 0.000 0.793 5 G HN 0.246 nan 8.290 nan 0.000 0.539 6 E N -0.270 119.904 120.200 -0.044 0.000 2.016 6 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 6 E C 2.149 178.679 176.600 -0.116 0.000 0.985 6 E CA 0.551 56.862 56.400 -0.149 0.000 0.802 6 E CB -0.223 29.305 29.700 -0.287 0.000 0.762 6 E HN 0.628 nan 8.360 nan 0.000 0.448 7 W N 1.188 122.483 121.300 -0.009 0.000 2.313 7 W HA -0.268 4.391 4.660 -0.001 0.000 0.293 7 W C 2.601 179.120 176.519 0.001 0.000 1.216 7 W CA 0.698 58.035 57.345 -0.014 0.000 1.223 7 W CB 0.009 29.449 29.460 -0.033 0.000 1.138 7 W HN 0.201 nan 8.180 nan 0.000 0.535 8 Q N 0.310 120.248 119.800 0.230 0.000 2.083 8 Q HA -0.108 4.231 4.340 -0.001 0.000 0.198 8 Q C 2.030 178.103 176.000 0.121 0.000 0.969 8 Q CA 1.468 57.361 55.803 0.150 0.000 0.838 8 Q CB -0.672 28.125 28.738 0.098 0.000 0.900 8 Q HN 0.338 nan 8.270 nan 0.000 0.436 9 L N -0.834 120.442 121.223 0.089 0.000 2.046 9 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 9 L C 2.162 179.102 176.870 0.116 0.000 1.077 9 L CA 0.946 55.828 54.840 0.071 0.000 0.747 9 L CB -0.411 41.660 42.059 0.019 0.000 0.896 9 L HN 0.134 nan 8.230 nan 0.000 0.432 10 V N 0.274 120.267 119.914 0.133 0.000 2.237 10 V HA -0.322 3.797 4.120 -0.001 0.000 0.245 10 V C 2.356 178.598 176.094 0.247 0.000 1.046 10 V CA 1.873 64.290 62.300 0.195 0.000 1.007 10 V CB -0.414 31.530 31.823 0.201 0.000 0.638 10 V HN 0.356 nan 8.190 nan 0.000 0.445 11 L N 0.316 121.682 121.223 0.237 0.000 2.131 11 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 11 L C 2.350 179.324 176.870 0.174 0.000 1.092 11 L CA 1.263 56.228 54.840 0.209 0.000 0.759 11 L CB -0.785 41.363 42.059 0.149 0.000 0.903 11 L HN 0.392 nan 8.230 nan 0.000 0.435 12 N N -0.360 118.420 118.700 0.134 0.000 2.188 12 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 12 N C 1.864 177.412 175.510 0.064 0.000 1.018 12 N CA 0.944 54.045 53.050 0.084 0.000 0.858 12 N CB -0.267 38.259 38.487 0.066 0.000 0.989 12 N HN 0.099 nan 8.380 nan 0.000 0.426 13 V N 0.094 120.076 119.914 0.114 0.000 2.591 13 V HA -0.093 4.027 4.120 -0.001 0.000 0.249 13 V C 1.944 178.021 176.094 -0.029 0.000 1.053 13 V CA 0.743 63.080 62.300 0.060 0.000 1.068 13 V CB -0.282 31.665 31.823 0.207 0.000 0.689 13 V HN 0.476 nan 8.190 nan 0.000 0.462 14 W N 1.118 122.374 121.300 -0.073 0.000 2.374 14 W HA -0.136 4.524 4.660 -0.000 0.000 0.288 14 W C 2.111 178.540 176.519 -0.150 0.000 1.218 14 W CA 1.513 58.791 57.345 -0.112 0.000 1.245 14 W CB -0.415 29.014 29.460 -0.052 0.000 1.126 14 W HN 0.388 nan 8.180 nan 0.000 0.545 15 G N 0.930 109.692 108.800 -0.063 0.000 2.469 15 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.220 15 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.220 15 G C 1.593 176.338 174.900 -0.259 0.000 1.136 15 G CA 0.852 45.887 45.100 -0.108 0.000 0.759 15 G HN 0.086 nan 8.290 nan 0.000 0.562 16 K N 0.189 120.369 120.400 -0.367 0.000 2.155 16 K HA 0.067 4.387 4.320 -0.001 0.000 0.203 16 K C 2.580 178.790 176.600 -0.649 0.000 1.052 16 K CA 0.494 56.490 56.287 -0.486 0.000 0.948 16 K CB -0.505 31.540 32.500 -0.758 0.000 0.728 16 K HN 0.318 nan 8.250 nan 0.000 0.448 17 V N 1.676 121.036 119.914 -0.923 0.000 2.453 17 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 17 V C 1.957 177.606 176.094 -0.742 0.000 1.048 17 V CA 1.470 63.006 62.300 -1.273 0.000 1.049 17 V CB -0.417 30.379 31.823 -1.713 0.000 0.672 17 V HN 0.341 nan 8.190 nan 0.000 0.457 18 E N 0.634 120.496 120.200 -0.564 0.000 2.265 18 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 18 E C 2.101 178.602 176.600 -0.165 0.000 0.996 18 E CA 1.068 57.304 56.400 -0.274 0.000 0.832 18 E CB -0.241 29.383 29.700 -0.127 0.000 0.756 18 E HN 0.603 nan 8.360 nan 0.000 0.491 19 A N 1.354 124.075 122.820 -0.166 0.000 2.239 19 A HA -0.092 4.227 4.320 -0.001 0.000 0.209 19 A C 0.556 178.115 177.584 -0.042 0.000 1.171 19 A CA 0.914 52.901 52.037 -0.083 0.000 0.768 19 A CB 0.208 19.165 19.000 -0.073 0.000 0.790 19 A HN 0.171 nan 8.150 nan 0.000 0.478 20 D N -2.096 118.270 120.400 -0.058 0.000 3.496 20 D HA 0.063 4.703 4.640 -0.001 0.000 0.225 20 D C 0.387 176.721 176.300 0.056 0.000 1.490 20 D CA -0.094 53.925 54.000 0.032 0.000 1.147 20 D CB -0.491 40.364 40.800 0.091 0.000 1.335 20 D HN -0.148 nan 8.370 nan 0.000 0.720 21 V N 1.099 120.992 119.914 -0.035 0.000 2.427 21 V HA -0.065 4.055 4.120 -0.001 0.000 0.248 21 V C 2.645 178.744 176.094 0.008 0.000 1.051 21 V CA 2.076 64.346 62.300 -0.051 0.000 1.048 21 V CB -0.630 31.168 31.823 -0.042 0.000 0.666 21 V HN 0.557 nan 8.190 nan 0.000 0.456 22 A N 0.716 123.542 122.820 0.009 0.000 1.898 22 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 22 A C 2.405 179.983 177.584 -0.009 0.000 1.181 22 A CA 1.888 53.927 52.037 0.004 0.000 0.620 22 A CB -1.113 17.890 19.000 0.005 0.000 0.819 22 A HN 0.509 nan 8.150 nan 0.000 0.442 23 G N -1.512 107.281 108.800 -0.011 0.000 2.394 23 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 23 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 23 G C 1.381 176.211 174.900 -0.117 0.000 1.165 23 G CA 1.146 46.206 45.100 -0.068 0.000 0.784 23 G HN 0.659 nan 8.290 nan 0.000 0.535 24 H N 0.149 119.153 119.070 -0.111 0.000 2.423 24 H HA 0.049 4.604 4.556 -0.001 0.000 0.297 24 H C 2.769 178.024 175.328 -0.122 0.000 1.075 24 H CA 1.283 57.251 56.048 -0.133 0.000 1.342 24 H CB -0.161 29.488 29.762 -0.187 0.000 1.395 24 H HN 0.354 nan 8.280 nan 0.000 0.530 25 G N -0.251 108.556 108.800 0.011 0.000 2.403 25 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 25 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 25 G C 1.558 176.415 174.900 -0.072 0.000 1.154 25 G CA 0.546 45.633 45.100 -0.022 0.000 0.784 25 G HN 0.410 nan 8.290 nan 0.000 0.538 26 Q N 0.303 120.055 119.800 -0.081 0.000 2.020 26 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 26 Q C 2.383 178.292 176.000 -0.152 0.000 0.982 26 Q CA 1.627 57.361 55.803 -0.115 0.000 0.838 26 Q CB -0.205 28.476 28.738 -0.095 0.000 0.899 26 Q HN 0.594 nan 8.270 nan 0.000 0.423 27 E N -0.245 119.867 120.200 -0.147 0.000 2.110 27 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 27 E C 2.155 178.656 176.600 -0.166 0.000 0.988 27 E CA 1.320 57.622 56.400 -0.162 0.000 0.804 27 E CB -0.013 29.577 29.700 -0.183 0.000 0.745 27 E HN 0.236 nan 8.360 nan 0.000 0.458 28 V N 1.818 121.646 119.914 -0.142 0.000 2.295 28 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 28 V C 2.376 178.322 176.094 -0.245 0.000 1.049 28 V CA 1.513 63.731 62.300 -0.137 0.000 1.024 28 V CB -0.438 31.342 31.823 -0.071 0.000 0.648 28 V HN 0.258 nan 8.190 nan 0.000 0.447 29 L N -0.853 120.165 121.223 -0.342 0.000 2.093 29 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 29 L C 2.350 178.707 176.870 -0.853 0.000 1.085 29 L CA 1.535 55.950 54.840 -0.709 0.000 0.755 29 L CB -0.450 41.238 42.059 -0.617 0.000 0.904 29 L HN 0.275 nan 8.230 nan 0.000 0.435 30 I N -0.779 119.535 120.570 -0.427 0.000 2.361 30 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 30 I C 2.750 178.735 176.117 -0.220 0.000 1.133 30 I CA 0.805 61.953 61.300 -0.254 0.000 1.413 30 I CB -0.242 37.665 38.000 -0.155 0.000 1.073 30 I HN 0.255 nan 8.210 nan 0.000 0.424 31 R N 0.225 120.589 120.500 -0.227 0.000 2.073 31 R HA -0.080 4.260 4.340 -0.001 0.000 0.229 31 R C 2.213 178.426 176.300 -0.145 0.000 1.120 31 R CA 1.053 57.062 56.100 -0.152 0.000 0.967 31 R CB -0.861 29.370 30.300 -0.116 0.000 0.862 31 R HN 0.272 nan 8.270 nan 0.000 0.436 32 L N 0.317 121.418 121.223 -0.204 0.000 2.046 32 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 32 L C 1.877 178.713 176.870 -0.058 0.000 1.077 32 L CA 1.726 56.486 54.840 -0.133 0.000 0.747 32 L CB -0.440 41.451 42.059 -0.279 0.000 0.896 32 L HN -0.046 nan 8.230 nan 0.000 0.432 33 F N -0.136 119.762 119.950 -0.086 0.000 2.206 33 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 33 F C 2.261 177.987 175.800 -0.124 0.000 1.090 33 F CA 0.749 58.685 58.000 -0.106 0.000 1.323 33 F CB -0.946 37.966 39.000 -0.147 0.000 1.028 33 F HN 0.055 nan 8.300 nan 0.000 0.492 34 K N -0.040 120.382 120.400 0.036 0.000 2.217 34 K HA 0.069 4.389 4.320 -0.001 0.000 0.202 34 K C 2.301 178.809 176.600 -0.153 0.000 1.051 34 K CA 1.011 57.268 56.287 -0.050 0.000 0.952 34 K CB -1.184 31.273 32.500 -0.072 0.000 0.736 34 K HN 0.325 nan 8.250 nan 0.000 0.453 35 G N 0.248 108.900 108.800 -0.247 0.000 2.492 35 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.214 35 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.214 35 G C 0.330 174.585 174.900 -1.075 0.000 1.147 35 G CA 0.086 44.829 45.100 -0.595 0.000 0.809 35 G HN 0.301 nan 8.290 nan 0.000 0.533 36 H N -0.246 118.703 119.070 -0.202 0.000 2.651 36 H HA 0.207 4.763 4.556 -0.001 0.000 0.252 36 H C -2.188 173.081 175.328 -0.099 0.000 1.365 36 H CA -1.337 54.541 56.048 -0.283 0.000 1.539 36 H CB 1.973 31.354 29.762 -0.636 0.000 1.621 36 H HN 0.079 nan 8.280 nan 0.000 0.526 37 P HA -0.185 nan 4.420 nan 0.000 0.221 37 P C 1.719 179.047 177.300 0.048 0.000 1.145 37 P CA 1.068 64.186 63.100 0.030 0.000 0.795 37 P CB 0.414 32.110 31.700 -0.007 0.000 0.775 38 E N -0.131 120.105 120.200 0.060 0.000 2.268 38 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 38 E C 1.438 178.112 176.600 0.123 0.000 0.995 38 E CA 1.826 58.288 56.400 0.103 0.000 0.836 38 E CB -1.560 28.231 29.700 0.152 0.000 0.763 38 E HN 0.306 nan 8.360 nan 0.000 0.491 39 T N -0.081 114.501 114.554 0.047 0.000 2.833 39 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 39 T C 1.998 176.908 174.700 0.351 0.000 1.054 39 T CA 1.083 63.226 62.100 0.072 0.000 1.135 39 T CB -0.432 68.455 68.868 0.032 0.000 0.869 39 T HN 0.141 nan 8.240 nan 0.000 0.466 40 L N 1.416 122.719 121.223 0.134 0.000 2.083 40 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 40 L C 2.354 179.287 176.870 0.105 0.000 1.083 40 L CA 1.718 56.462 54.840 -0.161 0.000 0.752 40 L CB -0.724 41.037 42.059 -0.498 0.000 0.899 40 L HN 0.083 nan 8.230 nan 0.000 0.433 41 E N -0.041 120.231 120.200 0.120 0.000 2.273 41 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 41 E C 2.032 178.719 176.600 0.144 0.000 1.002 41 E CA 0.963 57.435 56.400 0.120 0.000 0.828 41 E CB -0.276 29.496 29.700 0.120 0.000 0.747 41 E HN 0.380 nan 8.360 nan 0.000 0.491 42 K N -0.668 119.860 120.400 0.214 0.000 2.459 42 K HA 0.062 4.381 4.320 -0.001 0.000 0.193 42 K C -0.294 176.248 176.600 -0.097 0.000 1.030 42 K CA 0.052 56.376 56.287 0.061 0.000 1.026 42 K CB 0.106 32.621 32.500 0.025 0.000 0.809 42 K HN -0.035 nan 8.250 nan 0.000 0.504 43 F N 0.891 120.859 119.950 0.030 0.000 2.308 43 F HA 0.167 4.694 4.527 -0.001 0.000 0.370 43 F C 0.833 176.555 175.800 -0.130 0.000 1.100 43 F CA -0.949 57.018 58.000 -0.054 0.000 1.108 43 F CB 1.173 40.235 39.000 0.104 0.000 1.293 43 F HN -0.092 nan 8.300 nan 0.000 0.478 44 D N 2.124 122.507 120.400 -0.027 0.000 2.127 44 D HA -0.213 4.427 4.640 -0.001 0.000 0.190 44 D C 1.907 178.162 176.300 -0.075 0.000 1.000 44 D CA 1.638 55.609 54.000 -0.048 0.000 0.839 44 D CB 0.135 40.895 40.800 -0.067 0.000 0.955 44 D HN 0.482 nan 8.370 nan 0.000 0.446 45 K N -0.531 119.735 120.400 -0.223 0.000 2.286 45 K HA -0.146 4.174 4.320 -0.001 0.000 0.203 45 K C 1.233 177.689 176.600 -0.240 0.000 1.045 45 K CA 0.754 56.841 56.287 -0.334 0.000 0.935 45 K CB -0.047 32.020 32.500 -0.723 0.000 0.737 45 K HN 0.209 nan 8.250 nan 0.000 0.460 46 F N 0.058 120.066 119.950 0.096 0.000 2.706 46 F HA 0.184 4.710 4.527 -0.001 0.000 0.313 46 F C 1.355 177.092 175.800 -0.105 0.000 1.096 46 F CA -0.406 57.556 58.000 -0.063 0.000 1.219 46 F CB 0.221 39.060 39.000 -0.268 0.000 1.051 46 F HN -0.200 nan 8.300 nan 0.000 0.568 47 K N 0.166 120.651 120.400 0.142 0.000 2.209 47 K HA -0.206 4.113 4.320 -0.001 0.000 0.204 47 K C 1.593 178.246 176.600 0.089 0.000 1.048 47 K CA 1.975 58.304 56.287 0.070 0.000 0.940 47 K CB -0.573 31.967 32.500 0.066 0.000 0.729 47 K HN 0.562 nan 8.250 nan 0.000 0.451 48 H N -0.347 118.726 119.070 0.005 0.000 2.546 48 H HA 0.106 4.661 4.556 -0.001 0.000 0.277 48 H C 0.322 175.651 175.328 0.001 0.000 1.004 48 H CA -0.218 55.833 56.048 0.004 0.000 1.231 48 H CB -0.243 29.525 29.762 0.010 0.000 1.382 48 H HN -0.049 nan 8.280 nan 0.000 0.580 49 L N 1.947 123.060 121.223 -0.184 0.000 2.462 49 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 49 L C 0.802 177.608 176.870 -0.106 0.000 1.166 49 L CA -0.012 54.706 54.840 -0.204 0.000 0.880 49 L CB 0.794 42.720 42.059 -0.222 0.000 1.142 49 L HN 0.333 nan 8.230 nan 0.000 0.473 50 K N 1.222 121.577 120.400 -0.075 0.000 2.380 50 K HA 0.199 4.518 4.320 -0.001 0.000 0.198 50 K C 0.134 176.708 176.600 -0.043 0.000 1.070 50 K CA 0.188 56.449 56.287 -0.045 0.000 1.040 50 K CB 0.931 33.419 32.500 -0.021 0.000 0.903 50 K HN 0.728 nan 8.250 nan 0.000 0.549 51 S N -1.136 114.535 115.700 -0.048 0.000 2.671 51 S HA 0.328 4.797 4.470 -0.001 0.000 0.277 51 S C 0.690 175.262 174.600 -0.047 0.000 1.165 51 S CA -0.825 57.350 58.200 -0.042 0.000 0.822 51 S CB 2.150 65.329 63.200 -0.035 0.000 1.150 51 S HN 0.008 nan 8.310 nan 0.000 0.479 52 E N 0.301 120.476 120.200 -0.042 0.000 2.110 52 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 52 E C 0.722 177.292 176.600 -0.051 0.000 0.988 52 E CA 1.296 57.668 56.400 -0.046 0.000 0.804 52 E CB -0.111 29.560 29.700 -0.048 0.000 0.745 52 E HN 0.610 nan 8.360 nan 0.000 0.458 53 D N 0.313 120.686 120.400 -0.045 0.000 2.178 53 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 53 D C 1.556 177.828 176.300 -0.047 0.000 0.980 53 D CA 0.952 54.926 54.000 -0.042 0.000 0.842 53 D CB 0.043 40.823 40.800 -0.034 0.000 0.948 53 D HN 0.303 nan 8.370 nan 0.000 0.472 54 E N -0.202 119.966 120.200 -0.053 0.000 2.112 54 E HA -0.027 4.323 4.350 -0.001 0.000 0.190 54 E C 2.184 178.735 176.600 -0.083 0.000 0.979 54 E CA 0.303 56.664 56.400 -0.066 0.000 0.814 54 E CB 0.105 29.758 29.700 -0.078 0.000 0.762 54 E HN 0.204 nan 8.360 nan 0.000 0.460 55 M N 0.565 120.114 119.600 -0.084 0.000 2.086 55 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 55 M C 2.040 178.284 176.300 -0.093 0.000 1.067 55 M CA 1.431 56.672 55.300 -0.098 0.000 1.116 55 M CB -0.026 32.535 32.600 -0.065 0.000 1.348 55 M HN -0.082 nan 8.290 nan 0.000 0.407 56 K N -0.062 120.293 120.400 -0.075 0.000 2.147 56 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 56 K C 1.929 178.498 176.600 -0.052 0.000 1.049 56 K CA 1.461 57.708 56.287 -0.067 0.000 0.936 56 K CB -0.220 32.245 32.500 -0.059 0.000 0.722 56 K HN 0.327 nan 8.250 nan 0.000 0.446 57 A N 1.086 123.880 122.820 -0.043 0.000 2.021 57 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 57 A C 1.314 178.890 177.584 -0.014 0.000 1.163 57 A CA 0.236 52.257 52.037 -0.025 0.000 0.676 57 A CB 0.002 18.989 19.000 -0.021 0.000 0.818 57 A HN 0.176 nan 8.150 nan 0.000 0.453 58 S N 0.768 116.453 115.700 -0.025 0.000 2.466 58 S HA 0.052 4.522 4.470 -0.001 0.000 0.286 58 S C 1.183 175.799 174.600 0.027 0.000 1.221 58 S CA 0.358 58.562 58.200 0.006 0.000 1.091 58 S CB 0.213 63.403 63.200 -0.016 0.000 0.956 58 S HN 0.625 nan 8.310 nan 0.000 0.501 59 E N 3.298 123.532 120.200 0.057 0.000 2.208 59 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 59 E C 0.425 177.087 176.600 0.104 0.000 0.988 59 E CA 1.103 57.540 56.400 0.063 0.000 0.828 59 E CB -0.087 29.649 29.700 0.060 0.000 0.763 59 E HN 0.617 nan 8.360 nan 0.000 0.478 60 D N 0.726 121.225 120.400 0.164 0.000 2.249 60 D HA -0.017 4.622 4.640 -0.001 0.000 0.205 60 D C 1.946 178.464 176.300 0.363 0.000 0.962 60 D CA 0.295 54.454 54.000 0.265 0.000 0.860 60 D CB -0.018 40.964 40.800 0.304 0.000 0.955 60 D HN 0.186 nan 8.370 nan 0.000 0.505 61 L N 0.803 122.153 121.223 0.210 0.000 2.017 61 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 61 L C 2.177 179.040 176.870 -0.012 0.000 1.073 61 L CA 1.534 56.276 54.840 -0.163 0.000 0.745 61 L CB -0.035 41.804 42.059 -0.366 0.000 0.894 61 L HN -0.132 nan 8.230 nan 0.000 0.432 62 K N -0.258 120.150 120.400 0.014 0.000 2.063 62 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 62 K C 2.076 178.714 176.600 0.065 0.000 1.048 62 K CA 1.760 58.058 56.287 0.019 0.000 0.928 62 K CB 0.030 32.537 32.500 0.013 0.000 0.713 62 K HN 0.273 nan 8.250 nan 0.000 0.442 63 K N -1.283 119.189 120.400 0.120 0.000 2.103 63 K HA -0.155 4.165 4.320 -0.001 0.000 0.204 63 K C 2.087 178.776 176.600 0.148 0.000 1.052 63 K CA 1.419 57.779 56.287 0.123 0.000 0.945 63 K CB -0.200 32.383 32.500 0.138 0.000 0.722 63 K HN 0.264 nan 8.250 nan 0.000 0.443 64 H N 0.261 119.431 119.070 0.167 0.000 2.423 64 H HA -0.013 4.543 4.556 -0.001 0.000 0.297 64 H C 1.963 177.374 175.328 0.138 0.000 1.075 64 H CA 1.634 57.812 56.048 0.217 0.000 1.342 64 H CB -0.226 29.785 29.762 0.415 0.000 1.395 64 H HN 0.239 nan 8.280 nan 0.000 0.530 65 G N 0.132 108.963 108.800 0.053 0.000 2.421 65 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.216 65 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.216 65 G C 1.750 176.632 174.900 -0.030 0.000 1.171 65 G CA 0.718 45.810 45.100 -0.013 0.000 0.775 65 G HN 0.488 nan 8.290 nan 0.000 0.543 66 N N 0.088 118.781 118.700 -0.010 0.000 2.120 66 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 66 N C 2.202 177.707 175.510 -0.009 0.000 1.024 66 N CA 1.795 54.846 53.050 0.002 0.000 0.852 66 N CB -0.132 38.366 38.487 0.018 0.000 1.003 66 N HN 0.245 nan 8.380 nan 0.000 0.424 67 T N -0.012 114.512 114.554 -0.050 0.000 2.708 67 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 67 T C 1.857 176.512 174.700 -0.075 0.000 1.037 67 T CA 1.813 63.874 62.100 -0.065 0.000 1.146 67 T CB -0.646 68.157 68.868 -0.109 0.000 0.865 67 T HN 0.330 nan 8.240 nan 0.000 0.435 68 T N 2.699 117.163 114.554 -0.149 0.000 2.674 68 T HA 0.042 4.392 4.350 -0.001 0.000 0.265 68 T C 2.040 176.745 174.700 0.007 0.000 1.039 68 T CA 0.913 62.973 62.100 -0.065 0.000 1.150 68 T CB -0.521 68.319 68.868 -0.046 0.000 0.864 68 T HN 0.203 nan 8.240 nan 0.000 0.427 69 L N 0.730 121.981 121.223 0.048 0.000 2.046 69 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 69 L C 2.951 179.937 176.870 0.194 0.000 1.077 69 L CA 1.330 56.272 54.840 0.170 0.000 0.747 69 L CB -1.283 40.861 42.059 0.141 0.000 0.896 69 L HN 0.333 nan 8.230 nan 0.000 0.432 70 T N 0.166 114.784 114.554 0.107 0.000 2.684 70 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 70 T C 1.951 176.683 174.700 0.054 0.000 1.036 70 T CA 1.543 63.700 62.100 0.095 0.000 1.148 70 T CB -0.215 68.687 68.868 0.057 0.000 0.863 70 T HN 0.468 nan 8.240 nan 0.000 0.436 71 A N 0.777 123.609 122.820 0.021 0.000 1.968 71 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 71 A C 2.210 179.744 177.584 -0.083 0.000 1.169 71 A CA 0.960 52.993 52.037 -0.007 0.000 0.638 71 A CB -0.634 18.374 19.000 0.013 0.000 0.812 71 A HN 0.406 nan 8.150 nan 0.000 0.446 72 L N 0.037 121.187 121.223 -0.122 0.000 2.056 72 L HA 0.026 4.366 4.340 -0.001 0.000 0.207 72 L C 2.357 178.953 176.870 -0.458 0.000 1.078 72 L CA 2.212 56.858 54.840 -0.324 0.000 0.749 72 L CB -0.937 40.921 42.059 -0.336 0.000 0.901 72 L HN 0.282 nan 8.230 nan 0.000 0.433 73 G N -1.144 107.449 108.800 -0.345 0.000 2.408 73 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 73 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 73 G C 1.530 176.252 174.900 -0.297 0.000 1.150 73 G CA 0.516 45.296 45.100 -0.534 0.000 0.776 73 G HN 0.581 nan 8.290 nan 0.000 0.542 74 G N 0.891 109.608 108.800 -0.138 0.000 2.442 74 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 74 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 74 G C 1.735 176.566 174.900 -0.116 0.000 1.141 74 G CA 0.787 45.835 45.100 -0.087 0.000 0.763 74 G HN 0.449 nan 8.290 nan 0.000 0.554 75 I N 0.130 120.608 120.570 -0.155 0.000 2.235 75 I HA -0.039 4.130 4.170 -0.001 0.000 0.241 75 I C 2.666 178.688 176.117 -0.159 0.000 1.085 75 I CA 0.548 61.772 61.300 -0.126 0.000 1.378 75 I CB -0.197 37.707 38.000 -0.159 0.000 1.076 75 I HN 0.113 nan 8.210 nan 0.000 0.415 76 L N 0.579 121.615 121.223 -0.312 0.000 2.127 76 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 76 L C 2.238 178.940 176.870 -0.281 0.000 1.089 76 L CA 1.409 56.084 54.840 -0.276 0.000 0.757 76 L CB -0.596 41.164 42.059 -0.499 0.000 0.899 76 L HN 0.196 nan 8.230 nan 0.000 0.434 77 K N -0.015 120.224 120.400 -0.269 0.000 2.504 77 K HA -0.068 4.252 4.320 -0.001 0.000 0.195 77 K C 1.103 177.544 176.600 -0.265 0.000 1.036 77 K CA 0.467 56.621 56.287 -0.221 0.000 0.984 77 K CB 0.120 32.540 32.500 -0.134 0.000 0.788 77 K HN 0.122 nan 8.250 nan 0.000 0.488 78 K N 1.069 121.309 120.400 -0.268 0.000 2.476 78 K HA 0.040 4.360 4.320 -0.001 0.000 0.196 78 K C -0.343 175.930 176.600 -0.546 0.000 1.025 78 K CA 0.067 56.197 56.287 -0.262 0.000 1.138 78 K CB -0.092 32.341 32.500 -0.112 0.000 0.860 78 K HN 0.053 nan 8.250 nan 0.000 0.515 79 K N 0.958 120.818 120.400 -0.899 0.000 4.082 79 K HA -0.289 4.031 4.320 -0.001 0.000 0.273 79 K C 0.963 176.702 176.600 -1.435 0.000 0.774 79 K CA 0.470 55.557 56.287 -2.001 0.000 0.637 79 K CB -1.845 29.506 32.500 -1.914 0.000 1.857 79 K HN 0.546 nan 8.250 nan 0.000 0.421 80 G N -0.161 108.176 108.800 -0.771 0.000 2.345 80 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.218 80 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.218 80 G C 0.029 174.453 174.900 -0.793 0.000 1.058 80 G CA 0.141 44.893 45.100 -0.581 0.000 0.632 80 G HN 0.698 nan 8.290 nan 0.000 0.508 81 H N 2.136 120.962 119.070 -0.406 0.000 2.966 81 H HA 0.356 4.912 4.556 -0.001 0.000 0.217 81 H C 1.418 176.618 175.328 -0.214 0.000 1.906 81 H CA 0.297 56.172 56.048 -0.287 0.000 1.351 81 H CB -0.422 29.226 29.762 -0.189 0.000 1.722 81 H HN 0.769 nan 8.280 nan 0.000 0.562 82 H N -0.372 118.726 119.070 0.047 0.000 2.672 82 H HA 0.077 4.632 4.556 -0.001 0.000 0.277 82 H C 0.639 175.988 175.328 0.035 0.000 1.074 82 H CA -0.134 55.927 56.048 0.022 0.000 1.173 82 H CB 0.442 30.214 29.762 0.017 0.000 1.558 82 H HN 0.406 nan 8.280 nan 0.000 0.539 83 E N 2.529 122.848 120.200 0.198 0.000 2.086 83 E HA -0.224 4.125 4.350 -0.001 0.000 0.200 83 E C 2.397 179.063 176.600 0.109 0.000 1.012 83 E CA 1.748 58.240 56.400 0.155 0.000 0.812 83 E CB -0.308 29.444 29.700 0.087 0.000 0.743 83 E HN 0.567 nan 8.360 nan 0.000 0.453 84 A N 0.504 123.374 122.820 0.083 0.000 2.019 84 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 84 A C 1.833 179.457 177.584 0.066 0.000 1.164 84 A CA 1.608 53.682 52.037 0.061 0.000 0.644 84 A CB -0.297 18.728 19.000 0.042 0.000 0.805 84 A HN 0.147 nan 8.150 nan 0.000 0.449 85 E N -1.122 119.128 120.200 0.083 0.000 2.190 85 E HA 0.098 4.448 4.350 -0.001 0.000 0.191 85 E C 1.740 178.381 176.600 0.069 0.000 0.978 85 E CA 0.214 56.656 56.400 0.069 0.000 0.839 85 E CB -0.118 29.618 29.700 0.061 0.000 0.787 85 E HN 0.454 nan 8.360 nan 0.000 0.473 86 L N 0.330 121.600 121.223 0.078 0.000 2.007 86 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 86 L C 1.994 178.891 176.870 0.045 0.000 1.073 86 L CA 1.685 56.545 54.840 0.033 0.000 0.744 86 L CB -0.832 41.216 42.059 -0.017 0.000 0.898 86 L HN 0.127 nan 8.230 nan 0.000 0.435 87 T N 0.397 114.988 114.554 0.061 0.000 2.567 87 T HA -0.233 4.117 4.350 -0.001 0.000 0.261 87 T C -0.492 174.252 174.700 0.074 0.000 1.123 87 T CA 2.424 64.563 62.100 0.065 0.000 1.166 87 T CB -1.769 67.136 68.868 0.061 0.000 0.860 87 T HN 0.267 nan 8.240 nan 0.000 0.436 88 P HA 0.017 nan 4.420 nan 0.000 0.221 88 P C 1.516 178.888 177.300 0.119 0.000 1.145 88 P CA 0.603 63.754 63.100 0.084 0.000 0.795 88 P CB -0.136 31.610 31.700 0.077 0.000 0.775 89 L N -0.891 120.403 121.223 0.117 0.000 2.127 89 L HA 0.095 4.435 4.340 -0.001 0.000 0.203 89 L C 2.322 179.295 176.870 0.171 0.000 1.080 89 L CA 1.383 56.313 54.840 0.151 0.000 0.768 89 L CB -1.158 40.947 42.059 0.077 0.000 0.924 89 L HN -0.142 nan 8.230 nan 0.000 0.444 90 A N -0.894 122.003 122.820 0.127 0.000 1.902 90 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 90 A C 2.086 179.766 177.584 0.161 0.000 1.181 90 A CA 1.784 53.963 52.037 0.236 0.000 0.623 90 A CB -0.538 18.576 19.000 0.190 0.000 0.818 90 A HN 0.608 nan 8.150 nan 0.000 0.443 91 Q N 0.037 119.893 119.800 0.092 0.000 1.891 91 Q HA -0.203 4.136 4.340 -0.001 0.000 0.214 91 Q C 2.549 178.527 176.000 -0.038 0.000 0.995 91 Q CA 2.371 58.182 55.803 0.013 0.000 0.866 91 Q CB -0.502 28.255 28.738 0.032 0.000 0.931 91 Q HN 0.812 nan 8.270 nan 0.000 0.422 92 S N 0.295 116.009 115.700 0.023 0.000 2.389 92 S HA -0.307 4.162 4.470 -0.001 0.000 0.231 92 S C 1.733 176.281 174.600 -0.086 0.000 1.052 92 S CA 2.044 60.201 58.200 -0.073 0.000 1.053 92 S CB -0.628 62.625 63.200 0.088 0.000 0.886 92 S HN 0.404 nan 8.310 nan 0.000 0.456 93 H N 1.600 120.711 119.070 0.069 0.000 2.395 93 H HA 0.421 4.976 4.556 -0.001 0.000 0.299 93 H C 2.532 177.736 175.328 -0.207 0.000 1.070 93 H CA 1.090 57.207 56.048 0.115 0.000 1.356 93 H CB -0.749 29.161 29.762 0.248 0.000 1.401 93 H HN 0.583 nan 8.280 nan 0.000 0.524 94 A N -0.001 122.598 122.820 -0.368 0.000 1.835 94 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 94 A C 2.501 179.477 177.584 -1.014 0.000 1.199 94 A CA 2.687 54.097 52.037 -1.045 0.000 0.615 94 A CB -1.037 17.313 19.000 -1.083 0.000 0.838 94 A HN 0.569 nan 8.150 nan 0.000 0.444 95 T N -3.302 110.805 114.554 -0.746 0.000 3.033 95 T HA 0.083 4.433 4.350 -0.001 0.000 0.248 95 T C 1.832 176.331 174.700 -0.334 0.000 1.040 95 T CA 1.374 63.156 62.100 -0.531 0.000 1.133 95 T CB -0.034 68.671 68.868 -0.272 0.000 0.895 95 T HN 0.463 nan 8.240 nan 0.000 0.465 96 K N -0.265 119.914 120.400 -0.369 0.000 2.190 96 K HA 0.030 4.350 4.320 -0.001 0.000 0.202 96 K C 2.106 178.470 176.600 -0.393 0.000 1.045 96 K CA 0.347 56.400 56.287 -0.390 0.000 0.976 96 K CB 0.006 32.224 32.500 -0.470 0.000 0.849 96 K HN 0.385 nan 8.250 nan 0.000 0.468 97 H N 1.414 120.339 119.070 -0.241 0.000 2.535 97 H HA 0.139 4.694 4.556 -0.001 0.000 0.273 97 H C -0.098 175.098 175.328 -0.220 0.000 0.983 97 H CA 0.556 56.441 56.048 -0.273 0.000 1.238 97 H CB 0.207 29.704 29.762 -0.441 0.000 1.412 97 H HN 0.160 nan 8.280 nan 0.000 0.562 98 K N 0.836 121.148 120.400 -0.145 0.000 3.393 98 K HA -0.123 4.197 4.320 -0.001 0.000 0.272 98 K C -0.800 175.735 176.600 -0.109 0.000 1.004 98 K CA 0.208 56.398 56.287 -0.163 0.000 0.764 98 K CB -1.282 31.146 32.500 -0.120 0.000 1.373 98 K HN 0.206 nan 8.250 nan 0.000 0.458 99 I N 2.012 122.550 120.570 -0.053 0.000 2.328 99 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 99 I C -1.476 174.674 176.117 0.055 0.000 1.012 99 I CA -2.399 58.922 61.300 0.034 0.000 1.195 99 I CB 0.655 38.820 38.000 0.275 0.000 1.350 99 I HN 0.005 nan 8.210 nan 0.000 0.464 100 P HA 0.067 nan 4.420 nan 0.000 0.270 100 P C 1.076 178.354 177.300 -0.037 0.000 1.223 100 P CA -0.149 62.883 63.100 -0.113 0.000 0.785 100 P CB 1.595 33.083 31.700 -0.353 0.000 0.923 101 V N 2.086 121.990 119.914 -0.016 0.000 2.626 101 V HA -0.212 3.907 4.120 -0.001 0.000 0.252 101 V C 2.691 178.695 176.094 -0.151 0.000 1.067 101 V CA 1.994 64.225 62.300 -0.115 0.000 1.081 101 V CB -1.223 30.505 31.823 -0.158 0.000 0.686 101 V HN 0.674 nan 8.190 nan 0.000 0.468 102 K N -0.650 119.639 120.400 -0.185 0.000 2.103 102 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 102 K C 2.189 178.428 176.600 -0.600 0.000 1.048 102 K CA 1.763 57.835 56.287 -0.359 0.000 0.930 102 K CB -0.234 32.117 32.500 -0.248 0.000 0.716 102 K HN 0.412 nan 8.250 nan 0.000 0.444 103 Y N 1.040 121.110 120.300 -0.383 0.000 2.145 103 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 103 Y C 2.013 177.841 175.900 -0.120 0.000 1.145 103 Y CA 0.782 58.783 58.100 -0.165 0.000 1.148 103 Y CB -0.740 37.813 38.460 0.155 0.000 0.981 103 Y HN 0.029 nan 8.280 nan 0.000 0.507 104 L N -0.226 121.055 121.223 0.097 0.000 2.129 104 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 104 L C 2.402 179.297 176.870 0.041 0.000 1.087 104 L CA 1.639 56.542 54.840 0.105 0.000 0.757 104 L CB -0.488 41.584 42.059 0.022 0.000 0.896 104 L HN 0.275 nan 8.230 nan 0.000 0.434 105 E N -0.249 119.867 120.200 -0.141 0.000 2.072 105 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 105 E C 2.164 178.741 176.600 -0.038 0.000 0.985 105 E CA 1.000 57.312 56.400 -0.146 0.000 0.801 105 E CB 0.054 29.580 29.700 -0.291 0.000 0.750 105 E HN 0.342 nan 8.360 nan 0.000 0.452 106 F N 0.619 120.564 119.950 -0.009 0.000 2.171 106 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 106 F C 2.254 178.069 175.800 0.024 0.000 1.090 106 F CA 0.567 58.506 58.000 -0.101 0.000 1.293 106 F CB -0.635 38.152 39.000 -0.354 0.000 1.013 106 F HN 0.080 nan 8.300 nan 0.000 0.486 107 I N -0.902 119.811 120.570 0.240 0.000 2.439 107 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 107 I C 2.197 178.394 176.117 0.134 0.000 1.139 107 I CA 0.829 62.230 61.300 0.168 0.000 1.438 107 I CB -0.180 37.927 38.000 0.178 0.000 1.085 107 I HN 0.004 nan 8.210 nan 0.000 0.427 108 S N 0.862 116.648 115.700 0.142 0.000 2.368 108 S HA -0.239 4.231 4.470 -0.001 0.000 0.225 108 S C 1.729 176.406 174.600 0.128 0.000 1.030 108 S CA 1.812 60.084 58.200 0.119 0.000 0.999 108 S CB -0.327 62.944 63.200 0.118 0.000 0.844 108 S HN 0.671 nan 8.310 nan 0.000 0.459 109 E N 1.661 121.957 120.200 0.160 0.000 2.152 109 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 109 E C 2.055 178.730 176.600 0.124 0.000 0.983 109 E CA 0.916 57.409 56.400 0.156 0.000 0.818 109 E CB -0.343 29.473 29.700 0.193 0.000 0.758 109 E HN 0.439 nan 8.360 nan 0.000 0.467 110 A N 1.567 124.454 122.820 0.112 0.000 1.930 110 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 110 A C 2.214 179.814 177.584 0.027 0.000 1.175 110 A CA 1.117 53.183 52.037 0.049 0.000 0.627 110 A CB -0.594 18.425 19.000 0.030 0.000 0.815 110 A HN 0.285 nan 8.150 nan 0.000 0.443 111 I N -0.394 120.207 120.570 0.051 0.000 2.179 111 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 111 I C 2.311 178.444 176.117 0.026 0.000 1.088 111 I CA 1.409 62.738 61.300 0.047 0.000 1.357 111 I CB -0.242 37.811 38.000 0.088 0.000 1.051 111 I HN 0.311 nan 8.210 nan 0.000 0.409 112 I N -0.023 120.594 120.570 0.079 0.000 2.202 112 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 112 I C 2.590 178.759 176.117 0.086 0.000 1.091 112 I CA 1.369 62.749 61.300 0.134 0.000 1.368 112 I CB -0.371 37.767 38.000 0.229 0.000 1.058 112 I HN 0.278 nan 8.210 nan 0.000 0.410 113 Q N 0.053 119.895 119.800 0.070 0.000 2.112 113 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 113 Q C 2.366 178.348 176.000 -0.029 0.000 0.987 113 Q CA 1.877 57.700 55.803 0.033 0.000 0.858 113 Q CB -0.182 28.567 28.738 0.019 0.000 0.905 113 Q HN 0.402 nan 8.270 nan 0.000 0.420 114 V N 0.822 120.698 119.914 -0.063 0.000 2.358 114 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 114 V C 2.153 178.149 176.094 -0.164 0.000 1.047 114 V CA 1.431 63.662 62.300 -0.116 0.000 1.035 114 V CB -0.512 31.252 31.823 -0.098 0.000 0.658 114 V HN 0.340 nan 8.190 nan 0.000 0.452 115 L N -0.182 120.903 121.223 -0.229 0.000 2.083 115 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 115 L C 2.657 179.297 176.870 -0.384 0.000 1.083 115 L CA 1.722 56.317 54.840 -0.408 0.000 0.752 115 L CB -0.584 40.858 42.059 -1.027 0.000 0.899 115 L HN 0.375 nan 8.230 nan 0.000 0.433 116 Q N 0.347 120.024 119.800 -0.206 0.000 2.084 116 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 116 Q C 2.178 178.185 176.000 0.013 0.000 0.978 116 Q CA 2.358 58.251 55.803 0.148 0.000 0.844 116 Q CB -0.101 28.800 28.738 0.272 0.000 0.898 116 Q HN 0.424 nan 8.270 nan 0.000 0.426 117 S N -0.062 115.594 115.700 -0.073 0.000 2.406 117 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 117 S C 1.656 176.137 174.600 -0.199 0.000 1.020 117 S CA 0.968 59.104 58.200 -0.106 0.000 0.965 117 S CB -0.065 63.065 63.200 -0.117 0.000 0.798 117 S HN 0.328 nan 8.310 nan 0.000 0.488 118 K N 0.351 120.546 120.400 -0.341 0.000 2.166 118 K HA 0.072 4.392 4.320 -0.001 0.000 0.201 118 K C 0.091 176.220 176.600 -0.785 0.000 1.052 118 K CA 0.728 56.624 56.287 -0.652 0.000 0.969 118 K CB 0.138 32.104 32.500 -0.892 0.000 0.761 118 K HN 0.449 nan 8.250 nan 0.000 0.459 119 H N -0.100 118.948 119.070 -0.037 0.000 2.386 119 H HA 0.175 4.731 4.556 -0.001 0.000 0.232 119 H C -2.217 173.165 175.328 0.091 0.000 1.416 119 H CA -1.814 54.242 56.048 0.012 0.000 1.285 119 H CB 0.810 30.569 29.762 -0.005 0.000 1.625 119 H HN 0.046 nan 8.280 nan 0.000 0.521 120 P HA -0.177 nan 4.420 nan 0.000 0.213 120 P C 1.987 179.372 177.300 0.143 0.000 1.170 120 P CA 1.712 64.897 63.100 0.142 0.000 0.902 120 P CB -0.131 31.610 31.700 0.068 0.000 0.789 121 G N -0.208 108.656 108.800 0.107 0.000 2.475 121 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 121 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 121 G C 1.186 176.146 174.900 0.101 0.000 1.125 121 G CA 1.076 46.226 45.100 0.083 0.000 0.755 121 G HN 0.267 nan 8.290 nan 0.000 0.565 122 D N -1.329 119.160 120.400 0.148 0.000 2.407 122 D HA 0.085 4.724 4.640 -0.001 0.000 0.208 122 D C -0.174 176.274 176.300 0.245 0.000 1.083 122 D CA -0.256 53.837 54.000 0.154 0.000 0.844 122 D CB 0.470 41.356 40.800 0.144 0.000 0.967 122 D HN 0.259 nan 8.370 nan 0.000 0.506 123 F N 2.173 122.160 119.950 0.062 0.000 2.532 123 F HA 0.434 4.961 4.527 -0.001 0.000 0.313 123 F C 0.800 176.621 175.800 0.037 0.000 1.301 123 F CA -0.965 57.068 58.000 0.056 0.000 1.154 123 F CB 0.209 39.261 39.000 0.087 0.000 1.335 123 F HN -0.265 nan 8.300 nan 0.000 0.542 124 G N 0.905 109.659 108.800 -0.077 0.000 2.570 124 G HA2 0.327 4.287 3.960 -0.001 0.000 0.276 124 G HA3 0.327 4.287 3.960 -0.001 0.000 0.276 124 G C 1.068 175.831 174.900 -0.228 0.000 1.346 124 G CA -0.023 45.008 45.100 -0.115 0.000 1.034 124 G HN 0.608 nan 8.290 nan 0.000 0.512 125 A N -0.737 121.991 122.820 -0.153 0.000 1.908 125 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 125 A C 2.060 179.548 177.584 -0.160 0.000 1.181 125 A CA 2.393 54.339 52.037 -0.151 0.000 0.627 125 A CB -0.565 18.382 19.000 -0.089 0.000 0.818 125 A HN 0.546 nan 8.150 nan 0.000 0.445 126 D N -0.213 120.112 120.400 -0.124 0.000 2.084 126 D HA -0.028 4.612 4.640 -0.001 0.000 0.194 126 D C 2.360 178.578 176.300 -0.138 0.000 0.990 126 D CA 1.678 55.614 54.000 -0.107 0.000 0.826 126 D CB -0.550 40.210 40.800 -0.067 0.000 0.971 126 D HN 0.381 nan 8.370 nan 0.000 0.453 127 A N 0.880 123.607 122.820 -0.155 0.000 1.865 127 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 127 A C 2.124 179.513 177.584 -0.325 0.000 1.191 127 A CA 1.985 53.934 52.037 -0.147 0.000 0.623 127 A CB -0.876 18.089 19.000 -0.057 0.000 0.826 127 A HN 0.270 nan 8.150 nan 0.000 0.444 128 Q N -0.788 118.582 119.800 -0.717 0.000 2.096 128 Q HA -0.192 4.147 4.340 -0.001 0.000 0.208 128 Q C 2.163 178.017 176.000 -0.244 0.000 0.993 128 Q CA 1.554 56.929 55.803 -0.713 0.000 0.862 128 Q CB -0.597 27.760 28.738 -0.635 0.000 0.915 128 Q HN 0.698 nan 8.270 nan 0.000 0.416 129 G N 0.444 109.129 108.800 -0.192 0.000 2.408 129 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 129 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 129 G C 1.484 176.320 174.900 -0.106 0.000 1.150 129 G CA 0.798 45.827 45.100 -0.117 0.000 0.776 129 G HN 0.432 nan 8.290 nan 0.000 0.542 130 A N 0.245 122.996 122.820 -0.115 0.000 1.929 130 A HA 0.101 4.421 4.320 -0.001 0.000 0.216 130 A C 2.294 179.813 177.584 -0.109 0.000 1.176 130 A CA 2.009 53.962 52.037 -0.141 0.000 0.628 130 A CB -0.323 18.596 19.000 -0.134 0.000 0.816 130 A HN 0.384 nan 8.150 nan 0.000 0.444 131 M N 0.372 119.973 119.600 0.002 0.000 2.159 131 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 131 M C 2.081 178.414 176.300 0.054 0.000 1.063 131 M CA 2.202 57.558 55.300 0.093 0.000 1.110 131 M CB -0.455 32.334 32.600 0.317 0.000 1.374 131 M HN 0.305 nan 8.290 nan 0.000 0.411 132 S N 0.314 116.038 115.700 0.040 0.000 2.370 132 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 132 S C 1.885 176.480 174.600 -0.008 0.000 1.033 132 S CA 1.656 59.874 58.200 0.031 0.000 1.011 132 S CB -0.396 62.811 63.200 0.012 0.000 0.852 132 S HN 0.518 nan 8.310 nan 0.000 0.457 133 K N 1.381 121.742 120.400 -0.064 0.000 2.057 133 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 133 K C 2.398 178.927 176.600 -0.119 0.000 1.049 133 K CA 1.209 57.434 56.287 -0.104 0.000 0.931 133 K CB -0.337 32.058 32.500 -0.174 0.000 0.714 133 K HN 0.344 nan 8.250 nan 0.000 0.440 134 A N 1.018 123.735 122.820 -0.172 0.000 1.969 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 134 A C 2.030 179.636 177.584 0.036 0.000 1.169 134 A CA 1.107 53.060 52.037 -0.140 0.000 0.635 134 A CB -0.474 18.411 19.000 -0.191 0.000 0.810 134 A HN 0.155 nan 8.150 nan 0.000 0.445 135 L N -0.970 120.272 121.223 0.033 0.000 2.156 135 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 135 L C 2.591 179.547 176.870 0.145 0.000 1.095 135 L CA 1.623 56.517 54.840 0.090 0.000 0.770 135 L CB -0.438 41.664 42.059 0.073 0.000 0.914 135 L HN 0.628 nan 8.230 nan 0.000 0.439 136 E N 0.680 120.925 120.200 0.075 0.000 2.072 136 E HA -0.266 4.084 4.350 -0.001 0.000 0.191 136 E C 2.225 178.858 176.600 0.055 0.000 0.985 136 E CA 0.990 57.421 56.400 0.052 0.000 0.801 136 E CB 0.021 29.730 29.700 0.015 0.000 0.750 136 E HN 0.270 nan 8.360 nan 0.000 0.452 137 L N 0.739 122.008 121.223 0.076 0.000 1.970 137 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 137 L C 2.215 179.167 176.870 0.137 0.000 1.071 137 L CA 2.197 57.107 54.840 0.115 0.000 0.751 137 L CB -1.047 41.120 42.059 0.180 0.000 0.889 137 L HN 0.349 nan 8.230 nan 0.000 0.432 138 F N 0.679 120.629 119.950 -0.000 0.000 2.091 138 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 138 F C 2.466 178.192 175.800 -0.123 0.000 1.103 138 F CA 2.144 60.073 58.000 -0.118 0.000 1.228 138 F CB -0.426 38.478 39.000 -0.160 0.000 0.984 138 F HN 0.074 nan 8.300 nan 0.000 0.477 139 R N 0.521 120.909 120.500 -0.186 0.000 2.073 139 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 139 R C 2.028 178.142 176.300 -0.309 0.000 1.134 139 R CA 1.920 57.812 56.100 -0.347 0.000 0.952 139 R CB -1.107 29.121 30.300 -0.121 0.000 0.850 139 R HN 0.494 nan 8.270 nan 0.000 0.433 140 N N 0.500 119.109 118.700 -0.152 0.000 2.104 140 N HA -0.174 4.566 4.740 -0.001 0.000 0.190 140 N C 1.255 176.679 175.510 -0.143 0.000 1.024 140 N CA 1.303 54.283 53.050 -0.115 0.000 0.853 140 N CB -0.127 38.333 38.487 -0.046 0.000 1.008 140 N HN 0.168 nan 8.380 nan 0.000 0.424 141 D N 0.541 120.860 120.400 -0.136 0.000 2.104 141 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 141 D C 2.040 178.209 176.300 -0.220 0.000 0.994 141 D CA 0.971 54.905 54.000 -0.110 0.000 0.830 141 D CB -0.099 40.699 40.800 -0.004 0.000 0.959 141 D HN 0.202 nan 8.370 nan 0.000 0.452 142 M N 0.460 119.796 119.600 -0.440 0.000 2.067 142 M HA -0.095 4.384 4.480 -0.001 0.000 0.260 142 M C 2.364 178.298 176.300 -0.610 0.000 1.069 142 M CA 0.977 55.916 55.300 -0.601 0.000 1.117 142 M CB -1.110 30.941 32.600 -0.915 0.000 1.334 142 M HN -0.025 nan 8.290 nan 0.000 0.407 143 A N 0.526 123.036 122.820 -0.518 0.000 1.884 143 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 143 A C 2.413 179.915 177.584 -0.137 0.000 1.197 143 A CA 2.902 54.725 52.037 -0.356 0.000 0.637 143 A CB -1.239 17.629 19.000 -0.220 0.000 0.827 143 A HN 0.530 nan 8.150 nan 0.000 0.450 144 A N -1.305 121.460 122.820 -0.092 0.000 1.940 144 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 144 A C 2.132 179.738 177.584 0.038 0.000 1.176 144 A CA 2.010 54.039 52.037 -0.014 0.000 0.631 144 A CB -0.362 18.626 19.000 -0.020 0.000 0.814 144 A HN 0.363 nan 8.150 nan 0.000 0.446 145 K N -1.427 118.992 120.400 0.033 0.000 2.155 145 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 145 K C 1.755 178.513 176.600 0.263 0.000 1.052 145 K CA 0.835 57.192 56.287 0.116 0.000 0.948 145 K CB -0.406 32.154 32.500 0.099 0.000 0.728 145 K HN 0.588 nan 8.250 nan 0.000 0.448 146 Y N 1.487 121.807 120.300 0.033 0.000 2.089 146 Y HA -0.163 4.386 4.550 -0.001 0.000 0.282 146 Y C 2.378 178.370 175.900 0.154 0.000 1.139 146 Y CA 1.012 59.176 58.100 0.108 0.000 1.123 146 Y CB -0.670 37.822 38.460 0.053 0.000 0.980 146 Y HN -0.020 nan 8.280 nan 0.000 0.493 147 K N 0.292 120.845 120.400 0.254 0.000 2.059 147 K HA -0.297 4.022 4.320 -0.001 0.000 0.212 147 K C 2.087 178.740 176.600 0.090 0.000 1.050 147 K CA 2.210 58.577 56.287 0.133 0.000 0.927 147 K CB -0.269 32.277 32.500 0.078 0.000 0.714 147 K HN 0.525 nan 8.250 nan 0.000 0.447 148 E N 0.692 120.953 120.200 0.101 0.000 2.204 148 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 148 E C 1.599 178.241 176.600 0.070 0.000 0.990 148 E CA 1.075 57.515 56.400 0.067 0.000 0.821 148 E CB -0.159 29.581 29.700 0.067 0.000 0.750 148 E HN 0.317 nan 8.360 nan 0.000 0.477 149 L N -0.102 121.215 121.223 0.157 0.000 2.395 149 L HA 0.181 4.520 4.340 -0.001 0.000 0.218 149 L C 1.436 178.218 176.870 -0.146 0.000 1.130 149 L CA 0.491 55.429 54.840 0.163 0.000 0.826 149 L CB -0.252 42.091 42.059 0.473 0.000 0.941 149 L HN 0.484 nan 8.230 nan 0.000 0.451 150 G N -0.700 108.020 108.800 -0.132 0.000 2.165 150 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.226 150 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.226 150 G C -0.037 174.553 174.900 -0.517 0.000 1.035 150 G CA -0.258 44.669 45.100 -0.288 0.000 0.744 150 G HN 0.126 nan 8.290 nan 0.000 0.501 151 F N -0.474 119.457 119.950 -0.031 0.000 2.861 151 F HA 0.870 5.397 4.527 -0.000 0.000 0.222 151 F C 0.861 176.651 175.800 -0.018 0.000 1.320 151 F CA 0.185 58.146 58.000 -0.064 0.000 0.960 151 F CB 0.456 39.351 39.000 -0.175 0.000 2.058 151 F HN 0.477 nan 8.300 nan 0.000 0.528 152 Q N -0.344 119.594 119.800 0.230 0.000 3.379 152 Q HA 0.445 4.784 4.340 -0.001 0.000 0.148 152 Q C -0.944 175.124 176.000 0.115 0.000 0.996 152 Q CA 0.312 56.218 55.803 0.172 0.000 1.199 152 Q CB 0.191 28.989 28.738 0.101 0.000 1.896 152 Q HN 1.429 nan 8.270 nan 0.000 0.587 153 G N 0.000 108.866 108.800 0.111 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.127 45.100 0.046 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925