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 1g23_1_H DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.004 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 R N 3.255 123.771 120.500 0.027 0.000 2.532 3 R HA 0.446 4.787 4.340 0.001 0.000 0.295 3 R C -0.786 175.544 176.300 0.050 0.000 0.968 3 R CA -0.664 55.471 56.100 0.057 0.000 0.916 3 R CB 1.282 31.648 30.300 0.110 0.000 1.124 3 R HN 0.561 nan 8.270 nan 0.000 0.463 4 K N 0.628 121.063 120.400 0.059 0.000 2.221 4 K HA 0.521 4.841 4.320 0.001 0.000 0.243 4 K C -0.486 176.224 176.600 0.182 0.000 0.968 4 K CA -0.897 55.445 56.287 0.092 0.000 0.846 4 K CB 2.162 34.635 32.500 -0.044 0.000 1.141 4 K HN 0.710 nan 8.250 nan 0.000 0.434 5 G N 1.038 109.981 108.800 0.238 0.000 2.481 5 G HA2 0.715 4.676 3.960 0.001 0.000 0.315 5 G HA3 0.715 4.676 3.960 0.001 0.000 0.315 5 G C -1.005 173.951 174.900 0.092 0.000 1.231 5 G CA -0.627 44.559 45.100 0.144 0.000 0.968 5 G HN 0.441 nan 8.290 nan 0.000 0.482 6 I N 0.775 121.353 120.570 0.013 0.000 2.533 6 I HA 0.388 4.559 4.170 0.001 0.000 0.290 6 I C -0.844 175.223 176.117 -0.084 0.000 1.056 6 I CA -0.673 60.568 61.300 -0.099 0.000 1.057 6 I CB 2.589 40.511 38.000 -0.130 0.000 1.240 6 I HN 0.202 nan 8.210 nan 0.000 0.423 7 I N 6.407 126.900 120.570 -0.127 0.000 2.355 7 I HA 0.249 4.419 4.170 0.001 0.000 0.288 7 I C -0.772 175.276 176.117 -0.114 0.000 0.999 7 I CA -0.706 60.542 61.300 -0.087 0.000 1.163 7 I CB 1.762 39.702 38.000 -0.100 0.000 1.316 7 I HN 0.294 nan 8.210 nan 0.000 0.454 8 L N 7.545 128.733 121.223 -0.059 0.000 2.268 8 L HA 0.547 4.887 4.340 0.001 0.000 0.289 8 L C 0.448 177.301 176.870 -0.029 0.000 1.064 8 L CA 0.203 55.010 54.840 -0.055 0.000 0.824 8 L CB 0.800 42.847 42.059 -0.020 0.000 1.202 8 L HN 0.689 nan 8.230 nan 0.000 0.433 9 A N 4.210 126.990 122.820 -0.066 0.000 2.956 9 A HA 0.701 5.021 4.320 0.001 0.000 0.294 9 A C 0.583 178.195 177.584 0.046 0.000 0.993 9 A CA 0.106 52.120 52.037 -0.038 0.000 1.032 9 A CB -0.375 18.488 19.000 -0.228 0.000 1.129 9 A HN 0.768 nan 8.150 nan 0.000 0.505 10 G N -0.257 108.573 108.800 0.050 0.000 3.022 10 G HA2 0.666 4.626 3.960 0.001 0.000 0.157 10 G HA3 0.666 4.626 3.960 0.001 0.000 0.157 10 G C 0.726 175.676 174.900 0.083 0.000 1.468 10 G CA -0.040 45.107 45.100 0.079 0.000 1.058 10 G HN 1.822 nan 8.290 nan 0.000 0.581 11 G N -1.873 106.964 108.800 0.062 0.000 2.781 11 G HA2 0.146 4.106 3.960 0.001 0.000 0.683 11 G HA3 0.146 4.106 3.960 0.001 0.000 0.683 11 G C 1.108 176.038 174.900 0.050 0.000 1.390 11 G CA 0.643 45.771 45.100 0.047 0.000 0.850 11 G HN 1.747 nan 8.290 nan 0.000 0.557 12 S N -0.308 115.404 115.700 0.019 0.000 2.343 12 S HA 0.268 4.739 4.470 0.001 0.000 0.219 12 S C 2.699 177.311 174.600 0.021 0.000 1.033 12 S CA 2.014 60.215 58.200 0.001 0.000 1.014 12 S CB -0.647 62.508 63.200 -0.076 0.000 0.915 12 S HN 2.948 nan 8.310 nan 0.000 0.435 13 G N 0.776 109.573 108.800 -0.006 0.000 2.160 13 G HA2 -0.298 3.662 3.960 0.001 0.000 0.251 13 G HA3 -0.298 3.662 3.960 0.001 0.000 0.251 13 G C 0.720 175.565 174.900 -0.093 0.000 1.008 13 G CA 0.898 46.004 45.100 0.010 0.000 0.724 13 G HN 0.804 nan 8.290 nan 0.000 0.514 14 T N -0.655 113.722 114.554 -0.296 0.000 2.759 14 T HA -0.094 4.257 4.350 0.001 0.000 0.269 14 T C 2.170 176.666 174.700 -0.340 0.000 1.042 14 T CA 1.368 63.075 62.100 -0.655 0.000 1.140 14 T CB -0.179 68.422 68.868 -0.444 0.000 0.864 14 T HN 0.508 nan 8.240 nan 0.000 0.455 15 R N 0.516 120.896 120.500 -0.200 0.000 2.241 15 R HA 0.102 4.442 4.340 0.001 0.000 0.224 15 R C 1.591 177.722 176.300 -0.281 0.000 1.101 15 R CA 0.780 56.768 56.100 -0.188 0.000 0.995 15 R CB -0.359 29.838 30.300 -0.171 0.000 0.870 15 R HN 0.425 nan 8.270 nan 0.000 0.463 16 L N -0.790 120.342 121.223 -0.151 0.000 2.728 16 L HA 0.133 4.474 4.340 0.001 0.000 0.238 16 L C 0.336 177.436 176.870 0.383 0.000 1.143 16 L CA -0.280 54.527 54.840 -0.054 0.000 0.937 16 L CB 0.054 42.124 42.059 0.018 0.000 1.225 16 L HN 0.148 nan 8.230 nan 0.000 0.507 17 H N 1.613 120.750 119.070 0.112 0.000 3.016 17 H HA -0.017 4.540 4.556 0.001 0.000 0.345 17 H C -1.348 174.081 175.328 0.168 0.000 1.066 17 H CA -1.122 54.999 56.048 0.122 0.000 1.390 17 H CB 0.762 30.563 29.762 0.065 0.000 1.344 17 H HN -0.005 nan 8.280 nan 0.000 0.605 18 P HA 0.080 nan 4.420 nan 0.000 0.261 18 P C 1.043 178.315 177.300 -0.046 0.000 1.268 18 P CA 0.392 63.446 63.100 -0.077 0.000 0.833 18 P CB 0.188 31.841 31.700 -0.079 0.000 1.231 19 A N 1.307 124.159 122.820 0.053 0.000 1.915 19 A HA -0.205 4.116 4.320 0.001 0.000 0.220 19 A C 1.860 179.467 177.584 0.038 0.000 1.198 19 A CA 2.686 54.750 52.037 0.044 0.000 0.647 19 A CB -2.028 17.040 19.000 0.113 0.000 0.825 19 A HN 0.373 nan 8.150 nan 0.000 0.456 20 T N -1.820 112.788 114.554 0.088 0.000 3.366 20 T HA 0.457 4.807 4.350 0.001 0.000 0.249 20 T C 1.171 175.857 174.700 -0.024 0.000 1.028 20 T CA 0.107 62.253 62.100 0.076 0.000 0.938 20 T CB -0.233 68.753 68.868 0.197 0.000 1.046 20 T HN 0.301 nan 8.240 nan 0.000 0.587 21 L N 0.732 121.880 121.223 -0.126 0.000 1.925 21 L HA 0.004 4.345 4.340 0.001 0.000 0.215 21 L C 3.001 179.816 176.870 -0.092 0.000 1.082 21 L CA 1.681 56.395 54.840 -0.210 0.000 0.764 21 L CB -0.799 41.135 42.059 -0.209 0.000 0.887 21 L HN 0.423 nan 8.230 nan 0.000 0.432 22 A N -0.843 121.937 122.820 -0.068 0.000 1.902 22 A HA -0.112 4.209 4.320 0.001 0.000 0.217 22 A C 1.037 178.602 177.584 -0.032 0.000 1.181 22 A CA 1.030 53.040 52.037 -0.045 0.000 0.623 22 A CB -0.393 18.581 19.000 -0.043 0.000 0.818 22 A HN 0.284 nan 8.150 nan 0.000 0.443 23 I N -0.293 120.259 120.570 -0.028 0.000 2.377 23 I HA 0.347 4.517 4.170 0.001 0.000 0.293 23 I C 0.637 176.751 176.117 -0.006 0.000 0.987 23 I CA -0.651 60.629 61.300 -0.033 0.000 1.185 23 I CB 1.460 39.436 38.000 -0.040 0.000 1.341 23 I HN 0.126 nan 8.210 nan 0.000 0.455 24 S N 5.851 121.538 115.700 -0.020 0.000 2.558 24 S HA 0.024 4.494 4.470 0.001 0.000 0.288 24 S C 1.467 176.108 174.600 0.068 0.000 1.318 24 S CA 0.181 58.404 58.200 0.039 0.000 1.056 24 S CB 0.361 63.599 63.200 0.063 0.000 0.853 24 S HN 0.777 nan 8.310 nan 0.000 0.505 25 K N 2.404 122.866 120.400 0.104 0.000 2.089 25 K HA -0.218 4.102 4.320 0.001 0.000 0.210 25 K C 1.588 178.267 176.600 0.132 0.000 1.048 25 K CA 2.108 58.456 56.287 0.102 0.000 0.926 25 K CB -0.196 32.358 32.500 0.091 0.000 0.714 25 K HN 0.705 nan 8.250 nan 0.000 0.448 26 Q N 0.028 119.958 119.800 0.217 0.000 2.482 26 Q HA 0.077 4.417 4.340 0.001 0.000 0.209 26 Q C 1.185 177.376 176.000 0.319 0.000 0.961 26 Q CA 0.393 56.380 55.803 0.306 0.000 0.945 26 Q CB 0.327 29.308 28.738 0.404 0.000 1.012 26 Q HN 0.343 nan 8.270 nan 0.000 0.515 27 L N -0.836 120.477 121.223 0.151 0.000 2.556 27 L HA 0.206 4.546 4.340 0.001 0.000 0.226 27 L C 0.147 177.040 176.870 0.039 0.000 1.089 27 L CA -0.162 54.711 54.840 0.055 0.000 0.864 27 L CB 0.219 42.217 42.059 -0.103 0.000 1.067 27 L HN 0.165 nan 8.230 nan 0.000 0.477 28 L N 1.249 122.503 121.223 0.052 0.000 2.483 28 L HA 0.134 4.474 4.340 0.001 0.000 0.275 28 L C -1.993 174.902 176.870 0.042 0.000 1.220 28 L CA -1.662 53.199 54.840 0.036 0.000 0.833 28 L CB -0.456 41.630 42.059 0.044 0.000 1.102 28 L HN -0.150 nan 8.230 nan 0.000 0.490 29 P HA 0.151 nan 4.420 nan 0.000 0.278 29 P C -0.860 176.478 177.300 0.064 0.000 1.238 29 P CA -0.308 62.812 63.100 0.033 0.000 0.794 29 P CB 1.267 32.967 31.700 0.001 0.000 0.955 30 V N 5.288 125.270 119.914 0.114 0.000 2.293 30 V HA 0.131 4.251 4.120 0.001 0.000 0.275 30 V C 0.578 176.814 176.094 0.236 0.000 1.021 30 V CA 0.104 62.455 62.300 0.084 0.000 0.815 30 V CB -0.586 31.167 31.823 -0.117 0.000 1.025 30 V HN 0.697 nan 8.190 nan 0.000 0.448 31 Y N 4.710 125.035 120.300 0.042 0.000 2.765 31 Y HA -0.402 4.148 4.550 0.001 0.000 0.475 31 Y C 1.291 177.222 175.900 0.052 0.000 1.123 31 Y CA 2.505 60.634 58.100 0.047 0.000 2.832 31 Y CB -0.872 37.624 38.460 0.060 0.000 1.104 31 Y HN 0.758 nan 8.280 nan 0.000 0.602 32 D N 0.923 121.239 120.400 -0.140 0.000 2.556 32 D HA 0.226 4.866 4.640 0.001 0.000 0.237 32 D C -0.090 176.145 176.300 -0.108 0.000 1.296 32 D CA 0.486 54.290 54.000 -0.326 0.000 0.807 32 D CB 0.148 40.613 40.800 -0.558 0.000 1.084 32 D HN 0.740 nan 8.370 nan 0.000 0.510 33 K N -1.064 119.318 120.400 -0.030 0.000 2.579 33 K HA 0.560 4.881 4.320 0.001 0.000 0.284 33 K C -3.466 173.050 176.600 -0.140 0.000 0.990 33 K CA -1.555 54.617 56.287 -0.192 0.000 0.880 33 K CB 1.551 33.941 32.500 -0.184 0.000 1.488 33 K HN -0.329 nan 8.250 nan 0.000 0.425 37 Y N 0.819 121.280 120.300 0.268 0.000 2.293 37 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 37 Y C 2.067 178.005 175.900 0.063 0.000 1.137 37 Y CA 1.837 60.018 58.100 0.135 0.000 1.202 37 Y CB -0.828 37.625 38.460 -0.010 0.000 0.990 37 Y HN 0.288 nan 8.280 nan 0.000 0.537 38 Y N 0.221 120.719 120.300 0.331 0.000 2.070 38 Y HA -0.173 4.377 4.550 0.001 0.000 0.279 38 Y C 0.048 176.099 175.900 0.252 0.000 1.134 38 Y CA 1.672 59.928 58.100 0.261 0.000 1.113 38 Y CB -2.154 36.430 38.460 0.206 0.000 0.981 38 Y HN 0.054 nan 8.280 nan 0.000 0.487 39 P HA -0.157 nan 4.420 nan 0.000 0.218 39 P C 1.848 179.284 177.300 0.227 0.000 1.149 39 P CA 1.258 64.540 63.100 0.304 0.000 0.817 39 P CB -0.038 31.809 31.700 0.245 0.000 0.785 40 L N 1.394 122.744 121.223 0.210 0.000 1.989 40 L HA -0.170 4.170 4.340 0.001 0.000 0.211 40 L C 2.634 179.601 176.870 0.162 0.000 1.071 40 L CA 2.803 57.742 54.840 0.166 0.000 0.749 40 L CB -1.588 40.574 42.059 0.172 0.000 0.890 40 L HN 0.030 nan 8.230 nan 0.000 0.431 41 S N -2.498 113.293 115.700 0.151 0.000 2.399 41 S HA -0.187 4.284 4.470 0.001 0.000 0.231 41 S C 1.853 176.560 174.600 0.178 0.000 1.022 41 S CA 1.451 59.725 58.200 0.123 0.000 0.983 41 S CB -1.179 62.066 63.200 0.074 0.000 0.803 41 S HN 0.575 nan 8.310 nan 0.000 0.480 42 T N 3.075 117.771 114.554 0.237 0.000 2.652 42 T HA 0.082 4.432 4.350 0.001 0.000 0.267 42 T C 1.052 175.835 174.700 0.140 0.000 1.039 42 T CA 1.156 63.406 62.100 0.250 0.000 1.153 42 T CB -0.657 68.396 68.868 0.308 0.000 0.863 42 T HN 0.332 nan 8.240 nan 0.000 0.428 46 A N 0.519 123.330 122.820 -0.016 0.000 2.259 46 A HA 0.484 4.805 4.320 0.001 0.000 0.208 46 A C 1.719 179.329 177.584 0.044 0.000 1.201 46 A CA 1.086 53.107 52.037 -0.026 0.000 0.824 46 A CB -0.593 18.482 19.000 0.125 0.000 0.838 46 A HN 0.761 nan 8.150 nan 0.000 0.485 47 G N -0.933 107.949 108.800 0.137 0.000 2.159 47 G HA2 -0.231 3.729 3.960 0.001 0.000 0.256 47 G HA3 -0.231 3.729 3.960 0.001 0.000 0.256 47 G C 0.095 175.160 174.900 0.276 0.000 0.977 47 G CA 0.317 45.577 45.100 0.265 0.000 0.652 47 G HN 0.501 nan 8.290 nan 0.000 0.531 48 I N 0.261 120.976 120.570 0.240 0.000 2.342 48 I HA 0.365 4.535 4.170 0.001 0.000 0.291 48 I C 1.499 177.645 176.117 0.048 0.000 1.010 48 I CA -0.585 60.792 61.300 0.129 0.000 1.308 48 I CB 1.218 39.294 38.000 0.127 0.000 1.400 48 I HN 0.057 nan 8.210 nan 0.000 0.488 49 R N 3.491 123.898 120.500 -0.154 0.000 2.335 49 R HA 0.149 4.489 4.340 0.001 0.000 0.210 49 R C 0.175 176.397 176.300 -0.132 0.000 0.892 49 R CA 0.035 55.945 56.100 -0.317 0.000 1.048 49 R CB 0.573 30.483 30.300 -0.650 0.000 1.067 49 R HN 0.557 nan 8.270 nan 0.000 0.524 50 E N 1.694 121.871 120.200 -0.037 0.000 2.182 50 E HA 0.363 4.714 4.350 0.001 0.000 0.258 50 E C -1.180 175.528 176.600 0.180 0.000 0.879 50 E CA -0.298 56.133 56.400 0.051 0.000 0.754 50 E CB 0.854 30.574 29.700 0.034 0.000 1.162 50 E HN 0.041 nan 8.360 nan 0.000 0.419 51 I N 4.582 125.215 120.570 0.106 0.000 2.582 51 I HA 0.314 4.485 4.170 0.001 0.000 0.292 51 I C -1.108 174.836 176.117 -0.289 0.000 1.066 51 I CA -1.213 60.084 61.300 -0.006 0.000 1.053 51 I CB 1.920 39.892 38.000 -0.046 0.000 1.241 51 I HN 0.485 nan 8.210 nan 0.000 0.421 52 L N 7.355 128.224 121.223 -0.590 0.000 2.307 52 L HA 0.623 4.963 4.340 0.001 0.000 0.284 52 L C -1.027 175.538 176.870 -0.508 0.000 1.023 52 L CA -0.014 54.346 54.840 -0.800 0.000 0.810 52 L CB 1.275 42.495 42.059 -1.398 0.000 1.231 52 L HN 0.405 nan 8.230 nan 0.000 0.423 53 I N 6.146 126.416 120.570 -0.501 0.000 2.378 53 I HA 0.405 4.575 4.170 0.001 0.000 0.291 53 I C -0.585 175.391 176.117 -0.235 0.000 0.992 53 I CA -0.347 60.728 61.300 -0.375 0.000 1.154 53 I CB 1.461 39.193 38.000 -0.447 0.000 1.315 53 I HN 0.510 nan 8.210 nan 0.000 0.448 54 I N 5.389 125.845 120.570 -0.189 0.000 2.404 54 I HA 0.451 4.621 4.170 0.001 0.000 0.293 54 I C 0.070 176.154 176.117 -0.056 0.000 0.992 54 I CA -0.006 61.233 61.300 -0.101 0.000 1.149 54 I CB 1.921 39.853 38.000 -0.112 0.000 1.315 54 I HN 0.537 nan 8.210 nan 0.000 0.446 55 S N 2.901 118.619 115.700 0.031 0.000 2.880 55 S HA 0.553 5.023 4.470 0.001 0.000 0.308 55 S C -0.440 174.223 174.600 0.106 0.000 1.195 55 S CA -0.408 57.851 58.200 0.099 0.000 0.866 55 S CB 1.607 64.956 63.200 0.247 0.000 1.254 55 S HN 0.712 nan 8.310 nan 0.000 0.571 56 T N 0.646 115.280 114.554 0.134 0.000 2.849 56 T HA 0.456 4.806 4.350 0.001 0.000 0.284 56 T C -2.180 172.573 174.700 0.088 0.000 1.004 56 T CA -1.164 60.991 62.100 0.092 0.000 1.021 56 T CB 0.547 69.466 68.868 0.084 0.000 1.013 56 T HN 0.311 nan 8.240 nan 0.000 0.527 57 P HA -0.140 nan 4.420 nan 0.000 0.216 57 P C 1.926 179.247 177.300 0.035 0.000 1.153 57 P CA 0.985 64.111 63.100 0.043 0.000 0.848 57 P CB 0.002 31.720 31.700 0.030 0.000 0.787 58 Q N -0.400 119.419 119.800 0.032 0.000 2.119 58 Q HA -0.139 4.201 4.340 0.001 0.000 0.201 58 Q C 1.255 177.259 176.000 0.006 0.000 0.972 58 Q CA 1.600 57.411 55.803 0.014 0.000 0.847 58 Q CB -1.460 27.285 28.738 0.011 0.000 0.903 58 Q HN 0.301 nan 8.270 nan 0.000 0.433 59 D N 0.845 121.270 120.400 0.041 0.000 2.213 59 D HA -0.018 4.622 4.640 0.001 0.000 0.205 59 D C 1.630 177.978 176.300 0.080 0.000 0.961 59 D CA 1.223 55.233 54.000 0.017 0.000 0.853 59 D CB 0.012 40.876 40.800 0.107 0.000 0.967 59 D HN 0.248 nan 8.370 nan 0.000 0.496 60 T N 1.996 116.657 114.554 0.178 0.000 2.597 60 T HA -0.158 4.192 4.350 0.001 0.000 0.267 60 T C -0.873 173.845 174.700 0.030 0.000 1.053 60 T CA 1.692 63.910 62.100 0.197 0.000 1.165 60 T CB -1.200 67.736 68.868 0.113 0.000 0.863 60 T HN 0.162 nan 8.240 nan 0.000 0.427 61 P HA -0.109 nan 4.420 nan 0.000 0.217 61 P C 1.409 178.638 177.300 -0.118 0.000 1.151 61 P CA 1.430 64.466 63.100 -0.107 0.000 0.849 61 P CB -0.106 31.548 31.700 -0.077 0.000 0.787 62 R N -1.729 118.694 120.500 -0.128 0.000 2.073 62 R HA -0.025 4.315 4.340 0.001 0.000 0.229 62 R C 2.410 178.612 176.300 -0.162 0.000 1.120 62 R CA 1.152 57.136 56.100 -0.192 0.000 0.967 62 R CB -0.990 29.121 30.300 -0.315 0.000 0.862 62 R HN 0.205 nan 8.270 nan 0.000 0.436 63 F N 1.306 121.259 119.950 0.004 0.000 2.161 63 F HA -0.235 4.293 4.527 0.000 0.000 0.300 63 F C 2.793 178.609 175.800 0.027 0.000 1.089 63 F CA 1.288 59.341 58.000 0.088 0.000 1.282 63 F CB -0.075 39.044 39.000 0.198 0.000 1.010 63 F HN 0.114 nan 8.300 nan 0.000 0.485 64 Q N 0.016 119.784 119.800 -0.053 0.000 2.119 64 Q HA -0.268 4.073 4.340 0.001 0.000 0.201 64 Q C 2.242 178.153 176.000 -0.149 0.000 0.972 64 Q CA 1.381 56.955 55.803 -0.382 0.000 0.847 64 Q CB -0.170 28.169 28.738 -0.665 0.000 0.903 64 Q HN 0.475 nan 8.270 nan 0.000 0.433 65 Q N 0.072 119.810 119.800 -0.103 0.000 2.170 65 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 65 Q C 1.894 177.879 176.000 -0.026 0.000 0.976 65 Q CA 1.120 56.882 55.803 -0.068 0.000 0.858 65 Q CB 0.062 28.758 28.738 -0.071 0.000 0.907 65 Q HN 0.351 nan 8.270 nan 0.000 0.433 66 L N -0.695 120.541 121.223 0.022 0.000 2.168 66 L HA 0.083 4.424 4.340 0.001 0.000 0.203 66 L C 1.549 178.451 176.870 0.052 0.000 1.078 66 L CA 1.305 56.187 54.840 0.069 0.000 0.780 66 L CB 0.131 42.275 42.059 0.142 0.000 0.939 66 L HN 0.247 nan 8.230 nan 0.000 0.451 67 L N -0.963 120.303 121.223 0.071 0.000 2.556 67 L HA 0.451 4.791 4.340 0.001 0.000 0.226 67 L C 1.382 178.179 176.870 -0.123 0.000 1.089 67 L CA 0.206 55.002 54.840 -0.072 0.000 0.864 67 L CB -0.594 41.504 42.059 0.065 0.000 1.067 67 L HN 0.440 nan 8.230 nan 0.000 0.477 68 G N 2.167 110.961 108.800 -0.011 0.000 2.552 68 G HA2 -0.383 3.578 3.960 0.001 0.000 0.265 68 G HA3 -0.383 3.578 3.960 0.001 0.000 0.265 68 G C 0.259 175.214 174.900 0.093 0.000 1.234 68 G CA 0.363 45.452 45.100 -0.018 0.000 0.944 68 G HN 0.469 nan 8.290 nan 0.000 0.568 69 D N 0.553 120.972 120.400 0.031 0.000 2.349 69 D HA 0.388 5.028 4.640 0.001 0.000 0.214 69 D C 1.796 178.085 176.300 -0.018 0.000 1.063 69 D CA 1.327 55.362 54.000 0.059 0.000 0.847 69 D CB -0.150 40.676 40.800 0.043 0.000 0.933 69 D HN 2.244 nan 8.370 nan 0.000 0.513 70 G N 0.422 109.162 108.800 -0.101 0.000 2.217 70 G HA2 -0.391 3.569 3.960 0.001 0.000 0.246 70 G HA3 -0.391 3.569 3.960 0.001 0.000 0.246 70 G C 1.362 176.235 174.900 -0.045 0.000 0.990 70 G CA 0.832 45.862 45.100 -0.116 0.000 0.627 70 G HN 0.586 nan 8.290 nan 0.000 0.522 71 S N 0.962 116.643 115.700 -0.032 0.000 2.383 71 S HA -0.173 4.297 4.470 0.001 0.000 0.229 71 S C 1.898 176.529 174.600 0.052 0.000 1.030 71 S CA 1.662 59.872 58.200 0.016 0.000 1.002 71 S CB -0.370 62.837 63.200 0.011 0.000 0.829 71 S HN 0.486 nan 8.310 nan 0.000 0.467 72 N N 0.401 119.098 118.700 -0.005 0.000 2.364 72 N HA -0.046 4.695 4.740 0.001 0.000 0.183 72 N C 0.320 176.044 175.510 0.357 0.000 1.022 72 N CA 0.978 54.081 53.050 0.089 0.000 0.883 72 N CB -0.324 38.162 38.487 -0.002 0.000 0.965 72 N HN 0.634 nan 8.380 nan 0.000 0.438 73 W N -0.072 121.284 121.300 0.094 0.000 3.123 73 W HA 0.456 5.116 4.660 0.001 0.000 0.383 73 W C 1.129 177.762 176.519 0.190 0.000 1.102 73 W CA -0.334 57.089 57.345 0.131 0.000 1.865 73 W CB -0.816 28.710 29.460 0.110 0.000 1.111 73 W HN 0.057 nan 8.180 nan 0.000 0.621 74 G N 0.931 109.928 108.800 0.330 0.000 2.153 74 G HA2 -0.300 3.661 3.960 0.001 0.000 0.252 74 G HA3 -0.300 3.661 3.960 0.001 0.000 0.252 74 G C 0.058 175.013 174.900 0.092 0.000 0.994 74 G CA 0.349 45.584 45.100 0.225 0.000 0.698 74 G HN 0.205 nan 8.290 nan 0.000 0.521 75 L N -0.794 120.503 121.223 0.124 0.000 2.335 75 L HA 0.774 5.114 4.340 0.001 0.000 0.268 75 L C -0.077 176.785 176.870 -0.013 0.000 1.016 75 L CA -1.039 53.816 54.840 0.025 0.000 0.805 75 L CB 1.262 43.390 42.059 0.115 0.000 1.311 75 L HN 0.091 nan 8.230 nan 0.000 0.456 76 D N 1.126 121.506 120.400 -0.033 0.000 2.440 76 D HA 0.440 5.081 4.640 0.001 0.000 0.252 76 D C -1.205 175.080 176.300 -0.024 0.000 1.180 76 D CA -0.200 53.789 54.000 -0.019 0.000 0.894 76 D CB 0.686 41.476 40.800 -0.016 0.000 1.111 76 D HN 0.272 nan 8.370 nan 0.000 0.544 77 L N 2.637 123.829 121.223 -0.052 0.000 2.322 77 L HA 0.550 4.890 4.340 0.001 0.000 0.279 77 L C 0.338 177.087 176.870 -0.202 0.000 1.036 77 L CA -0.720 54.023 54.840 -0.162 0.000 0.807 77 L CB 1.768 43.708 42.059 -0.198 0.000 1.226 77 L HN 0.315 nan 8.230 nan 0.000 0.433 78 Q N 1.241 120.810 119.800 -0.385 0.000 2.495 78 Q HA 0.578 4.918 4.340 0.001 0.000 0.287 78 Q C -1.857 173.793 176.000 -0.583 0.000 1.078 78 Q CA -0.774 54.849 55.803 -0.301 0.000 0.793 78 Q CB 3.136 31.794 28.738 -0.134 0.000 1.459 78 Q HN 0.341 nan 8.270 nan 0.000 0.422 79 Y N -0.590 119.653 120.300 -0.095 0.000 2.536 79 Y HA 0.862 5.412 4.550 0.001 0.000 0.347 79 Y C -0.375 175.478 175.900 -0.079 0.000 1.000 79 Y CA -0.806 57.241 58.100 -0.087 0.000 1.051 79 Y CB 2.405 40.847 38.460 -0.030 0.000 1.259 79 Y HN 0.697 nan 8.280 nan 0.000 0.468 80 A N 0.622 123.489 122.820 0.078 0.000 2.610 80 A HA 0.801 5.122 4.320 0.001 0.000 0.291 80 A C -2.104 175.501 177.584 0.035 0.000 1.086 80 A CA -0.701 51.353 52.037 0.029 0.000 0.677 80 A CB 1.091 20.068 19.000 -0.038 0.000 1.278 80 A HN 0.449 nan 8.150 nan 0.000 0.414 81 V N 0.823 120.754 119.914 0.029 0.000 2.667 81 V HA 0.594 4.714 4.120 0.001 0.000 0.308 81 V C -0.071 176.033 176.094 0.018 0.000 1.048 81 V CA -0.391 61.929 62.300 0.034 0.000 0.928 81 V CB 1.757 33.602 31.823 0.037 0.000 1.004 81 V HN 0.878 nan 8.190 nan 0.000 0.444 82 Q N 4.764 124.577 119.800 0.022 0.000 2.456 82 Q HA 0.340 4.680 4.340 0.001 0.000 0.252 82 Q C -2.008 174.005 176.000 0.022 0.000 1.042 82 Q CA -1.715 54.097 55.803 0.014 0.000 0.766 82 Q CB 1.980 30.722 28.738 0.007 0.000 1.196 82 Q HN 0.470 nan 8.270 nan 0.000 0.504 83 P HA -0.137 nan 4.420 nan 0.000 0.216 83 P C -0.116 177.196 177.300 0.020 0.000 1.150 83 P CA 0.987 64.100 63.100 0.021 0.000 0.843 83 P CB 0.316 32.026 31.700 0.016 0.000 0.787 84 S N -2.540 113.170 115.700 0.017 0.000 2.533 84 S HA 0.483 4.954 4.470 0.001 0.000 0.271 84 S C -3.047 171.562 174.600 0.015 0.000 1.143 84 S CA -1.710 56.500 58.200 0.017 0.000 0.891 84 S CB 1.209 64.418 63.200 0.014 0.000 1.105 84 S HN -0.278 nan 8.310 nan 0.000 0.468 85 P HA 0.326 nan 4.420 nan 0.000 0.249 85 P C -0.755 176.552 177.300 0.013 0.000 1.737 85 P CA -0.080 63.028 63.100 0.015 0.000 1.128 85 P CB -0.223 31.486 31.700 0.014 0.000 1.942 86 D N 1.597 122.004 120.400 0.012 0.000 2.388 86 D HA 0.324 4.964 4.640 0.001 0.000 0.221 86 D C 1.048 177.357 176.300 0.015 0.000 1.133 86 D CA 0.394 54.401 54.000 0.012 0.000 0.831 86 D CB 0.168 40.974 40.800 0.011 0.000 0.962 86 D HN 0.377 nan 8.370 nan 0.000 0.502 87 G N 0.296 109.107 108.800 0.018 0.000 2.697 87 G HA2 -0.154 3.806 3.960 0.001 0.000 0.684 87 G HA3 -0.154 3.806 3.960 0.001 0.000 0.684 87 G C 0.600 175.513 174.900 0.022 0.000 1.274 87 G CA -0.842 44.273 45.100 0.024 0.000 0.806 87 G HN 0.121 nan 8.290 nan 0.000 0.644 88 L N 1.116 122.357 121.223 0.031 0.000 2.081 88 L HA -0.166 4.174 4.340 0.001 0.000 0.212 88 L C 3.273 180.151 176.870 0.013 0.000 1.080 88 L CA 2.320 57.173 54.840 0.022 0.000 0.754 88 L CB -0.806 41.282 42.059 0.048 0.000 0.893 88 L HN 0.942 nan 8.230 nan 0.000 0.433 89 A N -0.557 122.296 122.820 0.055 0.000 2.024 89 A HA -0.252 4.068 4.320 0.001 0.000 0.220 89 A C 2.257 179.909 177.584 0.114 0.000 1.164 89 A CA 1.461 53.579 52.037 0.135 0.000 0.643 89 A CB -0.521 18.533 19.000 0.090 0.000 0.806 89 A HN 0.501 nan 8.150 nan 0.000 0.451 90 Q N -0.888 118.933 119.800 0.036 0.000 2.248 90 Q HA -0.201 4.140 4.340 0.001 0.000 0.208 90 Q C 2.313 178.290 176.000 -0.039 0.000 0.984 90 Q CA 1.072 56.883 55.803 0.014 0.000 0.875 90 Q CB -0.368 28.371 28.738 0.001 0.000 0.910 90 Q HN 0.746 nan 8.270 nan 0.000 0.433 91 A N 0.116 122.851 122.820 -0.141 0.000 1.948 91 A HA -0.203 4.117 4.320 0.001 0.000 0.220 91 A C 1.613 178.973 177.584 -0.374 0.000 1.177 91 A CA 1.362 53.212 52.037 -0.313 0.000 0.636 91 A CB -0.847 17.857 19.000 -0.495 0.000 0.815 91 A HN 0.410 nan 8.150 nan 0.000 0.449 92 F N -0.275 119.672 119.950 -0.005 0.000 2.407 92 F HA -0.010 4.517 4.527 0.000 0.000 0.299 92 F C 2.008 177.812 175.800 0.005 0.000 1.097 92 F CA 0.802 58.801 58.000 -0.002 0.000 1.422 92 F CB -0.229 38.742 39.000 -0.050 0.000 1.067 92 F HN 0.120 nan 8.300 nan 0.000 0.539 93 L N -0.541 120.751 121.223 0.115 0.000 2.071 93 L HA -0.107 4.234 4.340 0.001 0.000 0.201 93 L C 2.302 179.199 176.870 0.046 0.000 1.076 93 L CA 1.050 55.934 54.840 0.075 0.000 0.755 93 L CB -0.702 41.387 42.059 0.050 0.000 0.915 93 L HN 0.033 nan 8.230 nan 0.000 0.445 94 I N 0.412 120.989 120.570 0.012 0.000 2.399 94 I HA -0.238 3.932 4.170 0.001 0.000 0.254 94 I C 2.006 178.131 176.117 0.013 0.000 1.146 94 I CA 1.573 62.873 61.300 0.001 0.000 1.412 94 I CB -0.402 37.580 38.000 -0.030 0.000 1.076 94 I HN 0.301 nan 8.210 nan 0.000 0.432 95 G N -0.825 107.987 108.800 0.019 0.000 3.233 95 G HA2 -0.019 3.942 3.960 0.001 0.000 0.234 95 G HA3 -0.019 3.942 3.960 0.001 0.000 0.234 95 G C 1.191 176.196 174.900 0.176 0.000 1.137 95 G CA -0.119 45.030 45.100 0.083 0.000 0.763 95 G HN 0.366 nan 8.290 nan 0.000 0.549 96 E N 1.406 121.683 120.200 0.129 0.000 2.114 96 E HA -0.253 4.097 4.350 0.001 0.000 0.199 96 E C 2.506 179.166 176.600 0.100 0.000 1.008 96 E CA 1.896 58.367 56.400 0.119 0.000 0.810 96 E CB 0.011 29.760 29.700 0.082 0.000 0.739 96 E HN 0.493 nan 8.360 nan 0.000 0.456 97 S N -0.694 115.067 115.700 0.102 0.000 2.470 97 S HA -0.082 4.388 4.470 0.001 0.000 0.225 97 S C 1.787 176.441 174.600 0.089 0.000 1.006 97 S CA 0.351 58.597 58.200 0.077 0.000 0.934 97 S CB -0.384 62.855 63.200 0.066 0.000 0.778 97 S HN 0.461 nan 8.310 nan 0.000 0.517 98 F N 2.228 122.185 119.950 0.013 0.000 2.206 98 F HA 0.258 4.786 4.527 0.001 0.000 0.298 98 F C 1.678 177.488 175.800 0.016 0.000 1.090 98 F CA 0.767 58.770 58.000 0.006 0.000 1.323 98 F CB -0.270 38.725 39.000 -0.009 0.000 1.028 98 F HN 0.139 nan 8.300 nan 0.000 0.492 99 I N 0.307 120.821 120.570 -0.093 0.000 2.286 99 I HA -0.003 4.167 4.170 0.001 0.000 0.245 99 I C 2.046 178.074 176.117 -0.149 0.000 1.104 99 I CA 0.963 62.165 61.300 -0.165 0.000 1.397 99 I CB -1.195 36.856 38.000 0.086 0.000 1.072 99 I HN 0.447 nan 8.210 nan 0.000 0.417 100 G N 1.218 109.978 108.800 -0.066 0.000 2.574 100 G HA2 -0.341 3.620 3.960 0.001 0.000 0.286 100 G HA3 -0.341 3.620 3.960 0.001 0.000 0.286 100 G C 0.351 175.232 174.900 -0.031 0.000 1.212 100 G CA 0.404 45.474 45.100 -0.051 0.000 0.979 100 G HN 0.342 nan 8.290 nan 0.000 0.557 101 N N 2.485 121.164 118.700 -0.035 0.000 2.327 101 N HA 0.198 4.938 4.740 0.001 0.000 0.231 101 N C -0.323 175.177 175.510 -0.016 0.000 1.130 101 N CA 0.397 53.435 53.050 -0.019 0.000 0.845 101 N CB 0.085 38.562 38.487 -0.017 0.000 1.073 101 N HN 0.459 nan 8.380 nan 0.000 0.496 102 D N 0.065 120.448 120.400 -0.027 0.000 2.385 102 D HA 0.311 4.951 4.640 0.001 0.000 0.254 102 D C 0.838 177.151 176.300 0.023 0.000 1.053 102 D CA -0.471 53.518 54.000 -0.018 0.000 0.992 102 D CB 1.852 42.615 40.800 -0.061 0.000 1.145 102 D HN -0.087 nan 8.370 nan 0.000 0.523 103 L N 0.440 121.685 121.223 0.038 0.000 2.476 103 L HA 0.237 4.577 4.340 0.001 0.000 0.264 103 L C 0.964 177.900 176.870 0.109 0.000 1.224 103 L CA 0.287 55.176 54.840 0.081 0.000 0.821 103 L CB 0.484 42.588 42.059 0.075 0.000 1.101 103 L HN 0.487 nan 8.230 nan 0.000 0.488 104 S N 0.185 115.988 115.700 0.172 0.000 2.688 104 S HA 0.933 5.403 4.470 0.001 0.000 0.275 104 S C -1.138 173.580 174.600 0.198 0.000 1.175 104 S CA -0.423 57.903 58.200 0.210 0.000 0.818 104 S CB 2.075 65.456 63.200 0.303 0.000 1.157 104 S HN 0.882 nan 8.310 nan 0.000 0.482 105 A N 0.044 122.954 122.820 0.151 0.000 2.574 105 A HA 0.808 5.128 4.320 0.001 0.000 0.297 105 A C -1.902 175.707 177.584 0.042 0.000 1.062 105 A CA -0.624 51.372 52.037 -0.069 0.000 0.686 105 A CB 1.628 20.416 19.000 -0.352 0.000 1.285 105 A HN 1.602 nan 8.150 nan 0.000 0.403 106 L N 1.943 123.198 121.223 0.054 0.000 2.409 106 L HA 0.824 5.165 4.340 0.001 0.000 0.272 106 L C -1.474 175.482 176.870 0.145 0.000 0.980 106 L CA -0.579 54.352 54.840 0.151 0.000 0.826 106 L CB 1.747 44.020 42.059 0.356 0.000 1.268 106 L HN 0.918 nan 8.230 nan 0.000 0.407 107 V N 6.210 126.177 119.914 0.088 0.000 2.656 107 V HA 0.557 4.678 4.120 0.001 0.000 0.307 107 V C -0.558 175.623 176.094 0.145 0.000 1.051 107 V CA -0.684 61.685 62.300 0.116 0.000 0.893 107 V CB 2.103 33.978 31.823 0.088 0.000 0.999 107 V HN 0.755 nan 8.190 nan 0.000 0.426 108 L N 5.708 127.051 121.223 0.200 0.000 2.380 108 L HA 0.385 4.725 4.340 0.001 0.000 0.273 108 L C 1.813 178.772 176.870 0.149 0.000 1.138 108 L CA 0.421 55.366 54.840 0.175 0.000 0.832 108 L CB 0.851 43.044 42.059 0.223 0.000 1.124 108 L HN 0.816 nan 8.230 nan 0.000 0.454 109 G N 0.999 109.862 108.800 0.105 0.000 2.535 109 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 109 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 109 G C 0.649 175.617 174.900 0.114 0.000 1.122 109 G CA 0.576 45.738 45.100 0.102 0.000 0.769 109 G HN 0.872 nan 8.290 nan 0.000 0.549 110 D N -0.937 119.519 120.400 0.092 0.000 2.538 110 D HA 0.055 4.696 4.640 0.001 0.000 0.231 110 D C -0.094 176.196 176.300 -0.017 0.000 1.229 110 D CA -0.565 53.458 54.000 0.038 0.000 0.828 110 D CB -0.752 40.062 40.800 0.023 0.000 1.035 110 D HN 0.142 nan 8.370 nan 0.000 0.495 111 N N 0.736 119.458 118.700 0.036 0.000 2.421 111 N HA 0.434 5.174 4.740 0.001 0.000 0.285 111 N C -1.184 174.254 175.510 -0.120 0.000 1.027 111 N CA -0.594 52.426 53.050 -0.049 0.000 0.918 111 N CB 2.312 40.896 38.487 0.162 0.000 1.152 111 N HN 0.114 nan 8.380 nan 0.000 0.485 112 L N 3.323 124.334 121.223 -0.354 0.000 2.385 112 L HA 0.497 4.837 4.340 0.001 0.000 0.273 112 L C -1.668 174.988 176.870 -0.357 0.000 0.990 112 L CA -0.708 53.996 54.840 -0.227 0.000 0.821 112 L CB 1.058 42.941 42.059 -0.294 0.000 1.279 112 L HN 0.539 nan 8.230 nan 0.000 0.412 113 Y N 4.186 124.518 120.300 0.053 0.000 2.409 113 Y HA 0.528 5.078 4.550 0.001 0.000 0.343 113 Y C -1.017 174.806 175.900 -0.128 0.000 0.973 113 Y CA -0.527 57.469 58.100 -0.174 0.000 1.064 113 Y CB 2.004 40.171 38.460 -0.489 0.000 1.207 113 Y HN 0.502 nan 8.280 nan 0.000 0.452 114 Y N 1.136 121.380 120.300 -0.092 0.000 2.513 114 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 114 Y C -0.566 175.426 175.900 0.153 0.000 1.055 114 Y CA -0.774 57.360 58.100 0.056 0.000 1.020 114 Y CB 2.225 40.829 38.460 0.240 0.000 1.301 114 Y HN 0.787 nan 8.280 nan 0.000 0.453 115 G N 2.729 111.050 108.800 -0.797 0.000 2.352 115 G HA2 0.169 4.129 3.960 0.001 0.000 0.303 115 G HA3 0.169 4.129 3.960 0.001 0.000 0.303 115 G C -2.217 172.612 174.900 -0.117 0.000 1.593 115 G CA -1.198 43.623 45.100 -0.465 0.000 0.963 115 G HN 1.039 nan 8.290 nan 0.000 0.685 116 H N 0.958 119.891 119.070 -0.228 0.000 3.070 116 H HA 0.371 4.927 4.556 0.001 0.000 0.313 116 H C 1.006 176.373 175.328 0.065 0.000 0.997 116 H CA 1.905 57.900 56.048 -0.088 0.000 1.438 116 H CB 0.583 30.265 29.762 -0.133 0.000 1.455 116 H HN 0.660 nan 8.280 nan 0.000 0.575 117 D N 3.057 123.114 120.400 -0.572 0.000 3.076 117 D HA -0.276 4.365 4.640 0.001 0.000 0.218 117 D C 1.004 177.353 176.300 0.082 0.000 1.156 117 D CA 0.916 54.737 54.000 -0.297 0.000 0.921 117 D CB -1.595 38.986 40.800 -0.366 0.000 1.113 117 D HN 0.511 nan 8.370 nan 0.000 0.418 118 F N 0.703 120.679 119.950 0.043 0.000 2.184 118 F HA -0.233 4.295 4.527 0.001 0.000 0.301 118 F C 2.188 177.987 175.800 -0.002 0.000 1.076 118 F CA 2.485 60.489 58.000 0.007 0.000 1.295 118 F CB -0.379 38.622 39.000 0.002 0.000 1.026 118 F HN 0.420 nan 8.300 nan 0.000 0.494 119 H N -0.699 118.260 119.070 -0.184 0.000 2.395 119 H HA -0.105 4.452 4.556 0.001 0.000 0.299 119 H C 1.860 177.057 175.328 -0.218 0.000 1.070 119 H CA 1.520 57.418 56.048 -0.250 0.000 1.356 119 H CB 0.278 29.963 29.762 -0.128 0.000 1.401 119 H HN 0.219 nan 8.280 nan 0.000 0.524 120 E N 0.820 121.050 120.200 0.049 0.000 2.051 120 E HA -0.134 4.217 4.350 0.001 0.000 0.192 120 E C 2.251 178.780 176.600 -0.118 0.000 0.991 120 E CA 0.701 57.075 56.400 -0.045 0.000 0.799 120 E CB -0.341 29.355 29.700 -0.006 0.000 0.748 120 E HN 0.296 nan 8.360 nan 0.000 0.449 121 L N 0.302 121.455 121.223 -0.117 0.000 2.042 121 L HA -0.172 4.168 4.340 0.001 0.000 0.210 121 L C 1.950 178.681 176.870 -0.232 0.000 1.076 121 L CA 1.613 56.372 54.840 -0.135 0.000 0.749 121 L CB -0.318 41.647 42.059 -0.156 0.000 0.893 121 L HN 0.164 nan 8.230 nan 0.000 0.432 122 L N -1.098 119.862 121.223 -0.438 0.000 2.056 122 L HA -0.116 4.224 4.340 0.001 0.000 0.207 122 L C 2.553 179.197 176.870 -0.377 0.000 1.078 122 L CA 1.214 55.790 54.840 -0.440 0.000 0.749 122 L CB -1.407 40.325 42.059 -0.545 0.000 0.901 122 L HN 0.462 nan 8.230 nan 0.000 0.433 123 G N -0.633 107.968 108.800 -0.332 0.000 2.476 123 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 123 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 123 G C 1.694 176.450 174.900 -0.238 0.000 1.164 123 G CA 1.095 46.031 45.100 -0.273 0.000 0.768 123 G HN 0.359 nan 8.290 nan 0.000 0.560 124 S N 1.160 116.739 115.700 -0.203 0.000 2.378 124 S HA -0.154 4.317 4.470 0.001 0.000 0.221 124 S C 2.842 177.284 174.600 -0.264 0.000 1.037 124 S CA 1.731 59.823 58.200 -0.179 0.000 1.069 124 S CB -0.778 62.344 63.200 -0.130 0.000 1.006 124 S HN 0.668 nan 8.310 nan 0.000 0.423 125 A N 0.825 123.413 122.820 -0.387 0.000 1.892 125 A HA -0.152 4.168 4.320 0.001 0.000 0.218 125 A C 2.330 179.531 177.584 -0.638 0.000 1.188 125 A CA 2.208 53.877 52.037 -0.613 0.000 0.631 125 A CB -1.225 17.182 19.000 -0.989 0.000 0.822 125 A HN 0.454 nan 8.150 nan 0.000 0.447 126 S N -1.020 114.272 115.700 -0.680 0.000 2.419 126 S HA -0.185 4.285 4.470 0.001 0.000 0.233 126 S C 1.990 176.502 174.600 -0.146 0.000 1.016 126 S CA 1.637 59.644 58.200 -0.322 0.000 0.974 126 S CB -0.285 62.818 63.200 -0.161 0.000 0.786 126 S HN 0.697 nan 8.310 nan 0.000 0.492 127 Q N 0.014 119.716 119.800 -0.165 0.000 2.425 127 Q HA 0.153 4.493 4.340 0.001 0.000 0.204 127 Q C 0.342 176.289 176.000 -0.088 0.000 0.933 127 Q CA 0.150 55.893 55.803 -0.100 0.000 0.939 127 Q CB 0.292 28.973 28.738 -0.095 0.000 1.044 127 Q HN 0.377 nan 8.270 nan 0.000 0.513 128 R N 0.672 121.101 120.500 -0.119 0.000 2.641 128 R HA 0.070 4.411 4.340 0.001 0.000 0.269 128 R C 0.331 176.601 176.300 -0.050 0.000 1.074 128 R CA 0.509 56.555 56.100 -0.090 0.000 1.133 128 R CB 0.415 30.645 30.300 -0.116 0.000 1.029 128 R HN 0.222 nan 8.270 nan 0.000 0.488 129 Q N 0.075 119.858 119.800 -0.028 0.000 2.110 129 Q HA 0.128 4.468 4.340 0.001 0.000 0.232 129 Q C -0.445 175.562 176.000 0.012 0.000 0.810 129 Q CA -0.075 55.725 55.803 -0.004 0.000 1.083 129 Q CB 1.640 30.375 28.738 -0.005 0.000 1.193 129 Q HN 0.559 nan 8.270 nan 0.000 0.471 130 T N -1.485 113.075 114.554 0.010 0.000 2.957 130 T HA 0.579 4.929 4.350 0.001 0.000 0.336 130 T C -0.146 174.578 174.700 0.041 0.000 1.462 130 T CA 0.456 62.579 62.100 0.038 0.000 1.073 130 T CB 1.401 70.286 68.868 0.027 0.000 1.319 130 T HN 0.489 nan 8.240 nan 0.000 0.485 131 G N 1.639 110.507 108.800 0.115 0.000 2.645 131 G HA2 0.396 4.356 3.960 0.001 0.000 0.239 131 G HA3 0.396 4.356 3.960 0.001 0.000 0.239 131 G C -0.108 174.721 174.900 -0.118 0.000 1.331 131 G CA -0.180 44.994 45.100 0.123 0.000 0.890 131 G HN 1.848 nan 8.290 nan 0.000 0.572 132 A N -1.136 121.473 122.820 -0.353 0.000 2.423 132 A HA 0.962 5.282 4.320 0.001 0.000 0.304 132 A C -0.040 177.342 177.584 -0.338 0.000 1.104 132 A CA 0.645 52.373 52.037 -0.516 0.000 0.757 132 A CB 1.828 20.225 19.000 -1.005 0.000 1.313 132 A HN 2.021 nan 8.150 nan 0.000 0.423 133 S N -0.333 115.167 115.700 -0.334 0.000 2.536 133 S HA 0.760 5.231 4.470 0.001 0.000 0.287 133 S C -0.361 174.021 174.600 -0.363 0.000 1.101 133 S CA -0.358 57.641 58.200 -0.336 0.000 0.950 133 S CB 1.510 64.469 63.200 -0.401 0.000 1.056 133 S HN 1.777 nan 8.310 nan 0.000 0.481 134 V N -0.718 118.941 119.914 -0.425 0.000 3.160 134 V HA 0.839 4.960 4.120 0.001 0.000 0.310 134 V C -1.573 174.150 176.094 -0.619 0.000 1.181 134 V CA -1.117 60.941 62.300 -0.405 0.000 1.047 134 V CB 1.254 33.025 31.823 -0.086 0.000 1.068 134 V HN 0.734 nan 8.190 nan 0.000 0.441 135 F N 0.358 120.243 119.950 -0.109 0.000 2.538 135 F HA 0.940 5.468 4.527 0.000 0.000 0.325 135 F C 0.457 176.224 175.800 -0.055 0.000 1.066 135 F CA -0.284 57.662 58.000 -0.089 0.000 0.946 135 F CB 2.254 41.159 39.000 -0.159 0.000 1.199 135 F HN 0.931 nan 8.300 nan 0.000 0.473 136 A N 1.840 124.815 122.820 0.258 0.000 2.374 136 A HA 0.705 5.025 4.320 0.001 0.000 0.305 136 A C -2.348 175.521 177.584 0.474 0.000 1.053 136 A CA -0.581 51.637 52.037 0.301 0.000 0.726 136 A CB 0.989 20.203 19.000 0.356 0.000 1.229 136 A HN 0.723 nan 8.150 nan 0.000 0.431 137 Y N 2.704 123.184 120.300 0.300 0.000 2.354 137 Y HA 0.351 4.901 4.550 0.001 0.000 0.330 137 Y C 0.040 176.082 175.900 0.235 0.000 1.011 137 Y CA -0.534 57.745 58.100 0.299 0.000 1.099 137 Y CB 1.086 39.608 38.460 0.105 0.000 1.179 137 Y HN 0.843 nan 8.280 nan 0.000 0.442 138 H N 5.548 124.437 119.070 -0.302 0.000 3.034 138 H HA 0.418 4.975 4.556 0.001 0.000 0.324 138 H C -0.701 174.430 175.328 -0.328 0.000 1.015 138 H CA 1.290 56.942 56.048 -0.659 0.000 1.429 138 H CB 0.509 29.864 29.762 -0.678 0.000 1.429 138 H HN 0.629 nan 8.280 nan 0.000 0.585 139 V N 3.084 122.887 119.914 -0.185 0.000 3.181 139 V HA 0.187 4.308 4.120 0.001 0.000 0.308 139 V C 0.588 176.682 176.094 0.001 0.000 1.214 139 V CA -0.966 61.371 62.300 0.061 0.000 1.053 139 V CB 1.595 33.530 31.823 0.187 0.000 1.069 139 V HN 0.598 nan 8.190 nan 0.000 0.441 140 L N 0.053 121.321 121.223 0.075 0.000 2.179 140 L HA 0.381 4.721 4.340 0.001 0.000 0.208 140 L C 0.795 177.692 176.870 0.044 0.000 1.096 140 L CA 1.825 56.696 54.840 0.053 0.000 0.779 140 L CB -0.186 41.908 42.059 0.058 0.000 0.922 140 L HN 0.855 nan 8.230 nan 0.000 0.443 141 D N 0.114 120.567 120.400 0.088 0.000 2.607 141 D HA 0.215 4.855 4.640 0.001 0.000 0.318 141 D C -1.802 174.591 176.300 0.155 0.000 1.212 141 D CA -1.143 52.910 54.000 0.087 0.000 0.861 141 D CB 0.837 41.674 40.800 0.061 0.000 1.064 141 D HN 0.189 nan 8.370 nan 0.000 0.500 142 P HA -0.200 nan 4.420 nan 0.000 0.219 142 P C 1.411 178.811 177.300 0.167 0.000 1.146 142 P CA 1.018 64.243 63.100 0.207 0.000 0.808 142 P CB 0.371 32.125 31.700 0.090 0.000 0.779 143 E N 1.219 121.461 120.200 0.070 0.000 2.284 143 E HA -0.220 4.130 4.350 0.001 0.000 0.200 143 E C 1.684 178.262 176.600 -0.038 0.000 1.008 143 E CA 1.165 57.578 56.400 0.022 0.000 0.829 143 E CB -0.860 28.841 29.700 0.001 0.000 0.744 143 E HN 0.334 nan 8.360 nan 0.000 0.491 144 R N -0.673 119.746 120.500 -0.136 0.000 2.299 144 R HA 0.139 4.479 4.340 0.001 0.000 0.197 144 R C 0.086 176.039 176.300 -0.580 0.000 0.971 144 R CA 0.334 56.190 56.100 -0.407 0.000 1.030 144 R CB 0.191 30.105 30.300 -0.643 0.000 0.932 144 R HN 0.206 nan 8.270 nan 0.000 0.477 145 Y N -1.620 118.743 120.300 0.106 0.000 2.665 145 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 145 Y C 0.805 176.784 175.900 0.131 0.000 1.085 145 Y CA -1.447 56.744 58.100 0.152 0.000 1.096 145 Y CB 0.779 39.380 38.460 0.235 0.000 1.301 145 Y HN -0.149 nan 8.280 nan 0.000 0.493 146 G N 0.799 109.815 108.800 0.360 0.000 2.343 146 G HA2 0.426 4.387 3.960 0.001 0.000 0.254 146 G HA3 0.426 4.387 3.960 0.001 0.000 0.254 146 G C -1.082 173.948 174.900 0.216 0.000 1.277 146 G CA -0.123 45.117 45.100 0.233 0.000 0.909 146 G HN 0.329 nan 8.290 nan 0.000 0.502 147 V N 3.070 123.074 119.914 0.150 0.000 2.513 147 V HA 0.551 4.671 4.120 0.001 0.000 0.299 147 V C -0.003 176.125 176.094 0.056 0.000 1.035 147 V CA -0.826 61.548 62.300 0.124 0.000 0.889 147 V CB 1.681 33.567 31.823 0.106 0.000 0.988 147 V HN 0.612 nan 8.190 nan 0.000 0.440 148 V N 4.399 124.326 119.914 0.020 0.000 2.604 148 V HA 0.634 4.754 4.120 0.001 0.000 0.305 148 V C -0.437 175.496 176.094 -0.268 0.000 1.043 148 V CA -0.277 61.936 62.300 -0.146 0.000 0.888 148 V CB 1.781 33.462 31.823 -0.236 0.000 0.995 148 V HN 1.044 nan 8.190 nan 0.000 0.429 149 E N 4.925 124.937 120.200 -0.313 0.000 2.191 149 E HA 0.542 4.892 4.350 0.001 0.000 0.274 149 E C -1.674 174.666 176.600 -0.432 0.000 0.948 149 E CA -0.578 55.677 56.400 -0.242 0.000 0.802 149 E CB 1.466 31.121 29.700 -0.074 0.000 1.137 149 E HN 0.627 nan 8.360 nan 0.000 0.397 150 F N 1.976 121.941 119.950 0.025 0.000 2.523 150 F HA 0.263 4.790 4.527 0.001 0.000 0.329 150 F C 0.531 176.337 175.800 0.009 0.000 1.061 150 F CA -0.826 57.171 58.000 -0.005 0.000 0.967 150 F CB 1.075 40.047 39.000 -0.047 0.000 1.218 150 F HN 0.473 nan 8.300 nan 0.000 0.480 151 D N -0.355 120.169 120.400 0.206 0.000 2.506 151 D HA 0.103 4.743 4.640 0.001 0.000 0.272 151 D C 0.578 176.940 176.300 0.105 0.000 1.214 151 D CA -0.496 53.576 54.000 0.119 0.000 1.067 151 D CB 0.317 41.164 40.800 0.077 0.000 1.117 151 D HN 0.424 nan 8.370 nan 0.000 0.578 152 Q N -0.661 119.179 119.800 0.067 0.000 2.500 152 Q HA 0.033 4.374 4.340 0.001 0.000 0.213 152 Q C 1.450 177.467 176.000 0.028 0.000 0.974 152 Q CA 1.246 57.076 55.803 0.045 0.000 0.918 152 Q CB -0.342 28.416 28.738 0.035 0.000 0.980 152 Q HN 0.735 nan 8.270 nan 0.000 0.505 153 G N -0.344 108.477 108.800 0.035 0.000 3.126 153 G HA2 0.339 4.299 3.960 0.001 0.000 0.224 153 G HA3 0.339 4.299 3.960 0.001 0.000 0.224 153 G C 0.887 175.792 174.900 0.009 0.000 1.142 153 G CA 0.147 45.258 45.100 0.018 0.000 0.759 153 G HN 0.428 nan 8.290 nan 0.000 0.550 154 G N 0.199 109.007 108.800 0.014 0.000 2.159 154 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 154 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 154 G C 0.340 175.288 174.900 0.079 0.000 0.977 154 G CA 0.583 45.651 45.100 -0.053 0.000 0.652 154 G HN 0.834 nan 8.290 nan 0.000 0.531 155 K N 0.544 121.035 120.400 0.152 0.000 2.143 155 K HA 0.760 5.080 4.320 0.001 0.000 0.272 155 K C 0.570 177.309 176.600 0.231 0.000 1.001 155 K CA -0.073 56.318 56.287 0.174 0.000 0.915 155 K CB 1.138 33.689 32.500 0.086 0.000 1.047 155 K HN 0.684 nan 8.250 nan 0.000 0.458 156 A N 4.780 127.690 122.820 0.150 0.000 2.409 156 A HA 0.309 4.629 4.320 0.001 0.000 0.262 156 A C 0.704 178.255 177.584 -0.055 0.000 1.113 156 A CA -0.582 51.413 52.037 -0.070 0.000 0.790 156 A CB -0.411 18.515 19.000 -0.124 0.000 1.046 156 A HN 0.923 nan 8.150 nan 0.000 0.496 157 I N -0.065 120.449 120.570 -0.093 0.000 4.338 157 I HA 0.332 4.503 4.170 0.001 0.000 0.329 157 I C 0.114 176.201 176.117 -0.050 0.000 1.378 157 I CA 0.309 61.583 61.300 -0.043 0.000 1.170 157 I CB -0.086 37.907 38.000 -0.012 0.000 1.206 157 I HN 0.555 nan 8.210 nan 0.000 0.432 158 S N 0.847 116.496 115.700 -0.085 0.000 2.578 158 S HA 0.685 5.155 4.470 0.001 0.000 0.272 158 S C -1.415 173.146 174.600 -0.066 0.000 1.145 158 S CA -0.782 57.385 58.200 -0.055 0.000 0.835 158 S CB 1.923 65.103 63.200 -0.032 0.000 1.104 158 S HN 0.222 nan 8.310 nan 0.000 0.458 159 L N 1.105 122.313 121.223 -0.025 0.000 2.409 159 L HA 0.645 4.985 4.340 0.001 0.000 0.272 159 L C -0.824 176.057 176.870 0.019 0.000 0.980 159 L CA -0.405 54.434 54.840 -0.003 0.000 0.826 159 L CB 2.101 44.170 42.059 0.017 0.000 1.268 159 L HN 0.820 nan 8.230 nan 0.000 0.407 160 E N 1.852 122.072 120.200 0.033 0.000 2.248 160 E HA 0.311 4.661 4.350 0.001 0.000 0.267 160 E C -1.328 175.310 176.600 0.063 0.000 0.877 160 E CA -0.871 55.553 56.400 0.041 0.000 0.759 160 E CB 3.103 32.823 29.700 0.033 0.000 1.182 160 E HN 0.354 nan 8.360 nan 0.000 0.418 161 E N 2.474 122.710 120.200 0.060 0.000 2.229 161 E HA 0.084 4.435 4.350 0.001 0.000 0.283 161 E C -0.961 175.674 176.600 0.059 0.000 1.030 161 E CA -0.235 56.209 56.400 0.075 0.000 0.836 161 E CB 0.396 30.136 29.700 0.066 0.000 1.068 161 E HN 0.379 nan 8.360 nan 0.000 0.401 162 K N 3.579 124.020 120.400 0.068 0.000 3.490 162 K HA -0.149 4.171 4.320 0.001 0.000 0.273 162 K C -2.228 174.388 176.600 0.026 0.000 0.916 162 K CA 0.564 56.872 56.287 0.034 0.000 0.718 162 K CB -1.158 31.347 32.500 0.009 0.000 1.477 162 K HN 0.538 nan 8.250 nan 0.000 0.452 163 P HA -0.005 nan 4.420 nan 0.000 0.275 163 P C 0.899 178.210 177.300 0.019 0.000 1.228 163 P CA -0.237 62.879 63.100 0.027 0.000 0.786 163 P CB 0.788 32.508 31.700 0.033 0.000 0.927 164 L N 0.842 122.074 121.223 0.013 0.000 2.217 164 L HA -0.033 4.307 4.340 0.001 0.000 0.211 164 L C 0.909 177.787 176.870 0.013 0.000 1.107 164 L CA 1.556 56.402 54.840 0.010 0.000 0.783 164 L CB -0.372 41.692 42.059 0.007 0.000 0.919 164 L HN 0.460 nan 8.230 nan 0.000 0.442 165 E N 0.334 120.544 120.200 0.017 0.000 2.795 165 E HA 0.264 4.614 4.350 0.001 0.000 0.226 165 E C -2.308 174.307 176.600 0.025 0.000 1.088 165 E CA -1.826 54.585 56.400 0.019 0.000 0.812 165 E CB 1.067 30.778 29.700 0.018 0.000 1.328 165 E HN 0.044 nan 8.360 nan 0.000 0.410 166 P HA -0.011 nan 4.420 nan 0.000 0.265 166 P C 0.170 177.493 177.300 0.037 0.000 1.193 166 P CA 0.050 63.173 63.100 0.037 0.000 0.765 166 P CB 0.829 32.552 31.700 0.039 0.000 0.823 167 K N 0.428 120.852 120.400 0.041 0.000 2.418 167 K HA 0.088 4.409 4.320 0.001 0.000 0.195 167 K C 0.914 177.555 176.600 0.069 0.000 1.035 167 K CA 0.418 56.733 56.287 0.046 0.000 1.003 167 K CB 0.132 32.653 32.500 0.035 0.000 0.793 167 K HN 0.626 nan 8.250 nan 0.000 0.494 168 S N -1.176 114.570 115.700 0.076 0.000 2.790 168 S HA 0.283 4.753 4.470 0.001 0.000 0.292 168 S C -0.393 174.222 174.600 0.024 0.000 1.197 168 S CA -1.005 57.259 58.200 0.107 0.000 0.851 168 S CB 0.811 64.157 63.200 0.243 0.000 1.217 168 S HN -0.079 nan 8.310 nan 0.000 0.526 169 N N -0.336 118.308 118.700 -0.093 0.000 2.235 169 N HA 0.238 4.978 4.740 0.001 0.000 0.209 169 N C -1.352 173.834 175.510 -0.540 0.000 1.122 169 N CA 0.141 52.956 53.050 -0.392 0.000 0.845 169 N CB -0.008 38.000 38.487 -0.800 0.000 1.004 169 N HN 0.529 nan 8.380 nan 0.000 0.499 170 Y N 1.127 121.423 120.300 -0.005 0.000 2.383 170 Y HA 0.423 4.974 4.550 0.001 0.000 0.344 170 Y C 0.695 176.659 175.900 0.106 0.000 0.986 170 Y CA -0.721 57.439 58.100 0.102 0.000 1.175 170 Y CB 0.877 39.502 38.460 0.274 0.000 1.152 170 Y HN -0.064 nan 8.280 nan 0.000 0.511 171 A N 3.161 126.108 122.820 0.212 0.000 2.295 171 A HA 0.711 5.031 4.320 0.001 0.000 0.318 171 A C -0.847 176.797 177.584 0.099 0.000 1.134 171 A CA -0.705 51.438 52.037 0.176 0.000 0.827 171 A CB 0.677 19.750 19.000 0.122 0.000 1.136 171 A HN 0.513 nan 8.150 nan 0.000 0.493 172 V N 2.352 122.312 119.914 0.077 0.000 2.383 172 V HA 0.378 4.499 4.120 0.001 0.000 0.275 172 V C 1.051 177.043 176.094 -0.170 0.000 1.036 172 V CA 0.061 62.368 62.300 0.012 0.000 0.889 172 V CB 0.851 32.756 31.823 0.135 0.000 0.985 172 V HN 1.137 nan 8.190 nan 0.000 0.459 173 T N 1.849 116.115 114.554 -0.480 0.000 2.732 173 T HA 0.358 4.708 4.350 0.001 0.000 0.287 173 T C 0.935 175.422 174.700 -0.355 0.000 0.993 173 T CA 0.074 61.700 62.100 -0.788 0.000 0.966 173 T CB 1.153 69.171 68.868 -1.417 0.000 1.047 173 T HN 0.819 nan 8.240 nan 0.000 0.527 174 G N 0.286 109.036 108.800 -0.083 0.000 3.943 174 G HA2 0.469 4.429 3.960 0.001 0.000 0.275 174 G HA3 0.469 4.429 3.960 0.001 0.000 0.275 174 G C -0.661 174.129 174.900 -0.183 0.000 1.234 174 G CA -0.364 44.715 45.100 -0.035 0.000 1.522 174 G HN 0.681 nan 8.290 nan 0.000 0.636 175 L N 0.284 121.129 121.223 -0.631 0.000 2.438 175 L HA 0.765 5.105 4.340 0.001 0.000 0.270 175 L C -1.929 174.505 176.870 -0.727 0.000 0.972 175 L CA -1.599 52.983 54.840 -0.429 0.000 0.831 175 L CB 1.373 43.303 42.059 -0.216 0.000 1.273 175 L HN 0.166 nan 8.230 nan 0.000 0.405 176 Y N 4.397 124.570 120.300 -0.210 0.000 2.433 176 Y HA 0.607 5.157 4.550 0.001 0.000 0.337 176 Y C -1.031 174.468 175.900 -0.669 0.000 1.026 176 Y CA -0.674 57.221 58.100 -0.343 0.000 1.037 176 Y CB 1.775 40.101 38.460 -0.223 0.000 1.245 176 Y HN 0.388 nan 8.280 nan 0.000 0.443 177 F N 2.742 122.449 119.950 -0.404 0.000 2.420 177 F HA 0.592 5.119 4.527 0.000 0.000 0.342 177 F C -0.698 174.719 175.800 -0.638 0.000 1.113 177 F CA -1.074 56.704 58.000 -0.369 0.000 1.059 177 F CB 0.895 39.749 39.000 -0.243 0.000 1.128 177 F HN 0.353 nan 8.300 nan 0.000 0.475 178 Y N 1.178 121.522 120.300 0.073 0.000 2.477 178 Y HA 0.293 4.843 4.550 0.001 0.000 0.347 178 Y C -0.042 175.872 175.900 0.023 0.000 0.981 178 Y CA -1.416 56.655 58.100 -0.049 0.000 1.033 178 Y CB 1.589 39.990 38.460 -0.097 0.000 1.245 178 Y HN 0.608 nan 8.280 nan 0.000 0.455 179 D N -0.000 120.525 120.400 0.209 0.000 2.430 179 D HA 0.053 4.693 4.640 0.001 0.000 0.285 179 D C 0.435 176.823 176.300 0.146 0.000 1.210 179 D CA -0.088 54.006 54.000 0.155 0.000 1.080 179 D CB 0.326 41.212 40.800 0.144 0.000 1.134 179 D HN 0.608 nan 8.370 nan 0.000 0.562 180 Q N -1.391 118.467 119.800 0.097 0.000 2.432 180 Q HA -0.004 4.336 4.340 0.001 0.000 0.205 180 Q C 1.832 177.850 176.000 0.030 0.000 0.945 180 Q CA 0.571 56.407 55.803 0.056 0.000 0.924 180 Q CB 0.004 28.760 28.738 0.031 0.000 1.016 180 Q HN 0.453 nan 8.270 nan 0.000 0.503 181 Q N -0.444 119.384 119.800 0.046 0.000 2.436 181 Q HA -0.061 4.279 4.340 0.001 0.000 0.209 181 Q C 2.003 177.931 176.000 -0.120 0.000 0.965 181 Q CA 0.558 56.331 55.803 -0.050 0.000 0.910 181 Q CB 0.058 28.722 28.738 -0.125 0.000 0.980 181 Q HN 0.210 nan 8.270 nan 0.000 0.491 182 V N 0.243 120.096 119.914 -0.102 0.000 2.255 182 V HA -0.267 3.853 4.120 0.001 0.000 0.247 182 V C 2.093 177.989 176.094 -0.330 0.000 1.051 182 V CA 1.640 63.727 62.300 -0.355 0.000 1.018 182 V CB -0.249 31.121 31.823 -0.755 0.000 0.641 182 V HN 0.218 nan 8.190 nan 0.000 0.445 183 V N 0.604 120.413 119.914 -0.174 0.000 2.231 183 V HA -0.333 3.788 4.120 0.001 0.000 0.250 183 V C 2.395 178.446 176.094 -0.072 0.000 1.058 183 V CA 2.727 64.994 62.300 -0.056 0.000 1.022 183 V CB -0.889 30.943 31.823 0.015 0.000 0.640 183 V HN 0.633 nan 8.190 nan 0.000 0.445 184 D N -0.493 119.858 120.400 -0.081 0.000 2.117 184 D HA -0.119 4.521 4.640 0.001 0.000 0.197 184 D C 2.048 178.284 176.300 -0.107 0.000 0.987 184 D CA 1.322 55.275 54.000 -0.077 0.000 0.829 184 D CB -0.258 40.497 40.800 -0.076 0.000 0.961 184 D HN 0.431 nan 8.370 nan 0.000 0.460 185 I N 1.184 121.656 120.570 -0.164 0.000 2.208 185 I HA -0.285 3.885 4.170 0.001 0.000 0.245 185 I C 2.421 178.453 176.117 -0.142 0.000 1.097 185 I CA 1.156 62.345 61.300 -0.185 0.000 1.363 185 I CB -0.119 37.714 38.000 -0.278 0.000 1.051 185 I HN -0.069 nan 8.210 nan 0.000 0.413 186 A N 0.470 123.204 122.820 -0.144 0.000 1.969 186 A HA -0.178 4.142 4.320 0.001 0.000 0.218 186 A C 2.329 179.893 177.584 -0.034 0.000 1.169 186 A CA 1.248 53.239 52.037 -0.077 0.000 0.635 186 A CB -0.522 18.466 19.000 -0.020 0.000 0.810 186 A HN 0.320 nan 8.150 nan 0.000 0.445 187 R N -0.166 120.313 120.500 -0.035 0.000 2.193 187 R HA -0.093 4.247 4.340 0.001 0.000 0.229 187 R C 0.210 176.495 176.300 -0.026 0.000 1.110 187 R CA 1.281 57.369 56.100 -0.020 0.000 0.988 187 R CB -0.139 30.149 30.300 -0.020 0.000 0.871 187 R HN 0.437 nan 8.270 nan 0.000 0.458 188 D N 0.110 120.486 120.400 -0.040 0.000 2.342 188 D HA 0.093 4.733 4.640 0.001 0.000 0.221 188 D C 0.107 176.388 176.300 -0.032 0.000 1.101 188 D CA 0.186 54.164 54.000 -0.037 0.000 0.837 188 D CB 0.256 41.028 40.800 -0.047 0.000 0.938 188 D HN 0.119 nan 8.370 nan 0.000 0.508 189 L N 0.789 121.995 121.223 -0.028 0.000 2.418 189 L HA 0.235 4.575 4.340 0.001 0.000 0.265 189 L C 0.740 177.603 176.870 -0.012 0.000 1.143 189 L CA -0.269 54.558 54.840 -0.022 0.000 0.809 189 L CB 0.812 42.860 42.059 -0.018 0.000 1.124 189 L HN -0.382 nan 8.230 nan 0.000 0.456 190 K N 2.112 122.506 120.400 -0.010 0.000 2.221 190 K HA 0.482 4.802 4.320 0.001 0.000 0.258 190 K C -2.378 174.222 176.600 -0.001 0.000 0.944 190 K CA -2.023 54.261 56.287 -0.005 0.000 0.823 190 K CB 1.451 33.948 32.500 -0.006 0.000 1.113 190 K HN 0.202 nan 8.250 nan 0.000 0.431 191 P HA -0.065 nan 4.420 nan 0.000 0.266 191 P C 0.129 177.432 177.300 0.004 0.000 1.193 191 P CA 0.191 63.294 63.100 0.004 0.000 0.770 191 P CB 0.450 32.152 31.700 0.004 0.000 0.836 192 S N 3.027 118.731 115.700 0.007 0.000 2.640 192 S HA 0.288 4.758 4.470 0.001 0.000 0.262 192 S C -1.623 172.980 174.600 0.006 0.000 1.232 192 S CA -0.802 57.402 58.200 0.007 0.000 0.988 192 S CB -0.270 62.936 63.200 0.011 0.000 1.034 192 S HN 0.222 nan 8.310 nan 0.000 0.569 193 P HA -0.028 nan 4.420 nan 0.000 0.215 193 P C 1.471 178.774 177.300 0.004 0.000 1.157 193 P CA 1.002 64.105 63.100 0.004 0.000 0.863 193 P CB -0.102 31.600 31.700 0.004 0.000 0.787 194 R N 0.218 120.721 120.500 0.005 0.000 2.417 194 R HA -0.074 4.267 4.340 0.001 0.000 0.220 194 R C 0.717 177.020 176.300 0.005 0.000 1.128 194 R CA 0.929 57.032 56.100 0.005 0.000 1.048 194 R CB -1.341 28.963 30.300 0.008 0.000 0.835 194 R HN 0.222 nan 8.270 nan 0.000 0.483 195 G N 0.855 109.658 108.800 0.006 0.000 2.295 195 G HA2 -0.286 3.675 3.960 0.001 0.000 0.287 195 G HA3 -0.286 3.675 3.960 0.001 0.000 0.287 195 G C -0.699 174.206 174.900 0.008 0.000 1.055 195 G CA 0.763 45.867 45.100 0.006 0.000 0.922 195 G HN 0.570 nan 8.290 nan 0.000 0.503 196 E N -1.257 118.949 120.200 0.010 0.000 2.393 196 E HA 0.532 4.882 4.350 0.001 0.000 0.273 196 E C -0.235 176.374 176.600 0.015 0.000 0.918 196 E CA -1.193 55.215 56.400 0.014 0.000 0.773 196 E CB 1.600 31.310 29.700 0.017 0.000 1.275 196 E HN 0.137 nan 8.360 nan 0.000 0.451 197 L N 2.636 123.869 121.223 0.017 0.000 2.295 197 L HA 0.184 4.525 4.340 0.001 0.000 0.288 197 L C 0.058 176.942 176.870 0.023 0.000 1.079 197 L CA -0.338 54.512 54.840 0.018 0.000 0.830 197 L CB 0.083 42.154 42.059 0.021 0.000 1.200 197 L HN 0.261 nan 8.230 nan 0.000 0.438 198 E N 3.018 123.230 120.200 0.020 0.000 2.259 198 E HA 0.039 4.389 4.350 0.001 0.000 0.281 198 E C 0.848 177.456 176.600 0.013 0.000 1.027 198 E CA -0.394 56.021 56.400 0.024 0.000 0.838 198 E CB 2.347 32.063 29.700 0.027 0.000 1.066 198 E HN 0.447 nan 8.360 nan 0.000 0.401 199 I N 3.127 123.699 120.570 0.003 0.000 2.361 199 I HA -0.249 3.921 4.170 0.001 0.000 0.251 199 I C 1.847 177.950 176.117 -0.023 0.000 1.133 199 I CA 1.653 62.920 61.300 -0.056 0.000 1.413 199 I CB -0.194 37.689 38.000 -0.195 0.000 1.073 199 I HN 0.464 nan 8.210 nan 0.000 0.424 200 T N 0.399 114.969 114.554 0.027 0.000 2.720 200 T HA -0.178 4.172 4.350 0.001 0.000 0.268 200 T C 1.559 176.284 174.700 0.042 0.000 1.037 200 T CA 1.761 63.895 62.100 0.056 0.000 1.144 200 T CB -0.341 68.570 68.868 0.071 0.000 0.864 200 T HN 0.376 nan 8.240 nan 0.000 0.444 201 D N 0.706 121.120 120.400 0.023 0.000 2.117 201 D HA -0.047 4.593 4.640 0.001 0.000 0.197 201 D C 2.301 178.604 176.300 0.004 0.000 0.987 201 D CA 0.602 54.609 54.000 0.010 0.000 0.829 201 D CB -0.600 40.199 40.800 -0.001 0.000 0.961 201 D HN 0.195 nan 8.370 nan 0.000 0.460 202 V N 1.856 121.762 119.914 -0.013 0.000 2.287 202 V HA -0.264 3.856 4.120 0.001 0.000 0.248 202 V C 2.067 178.229 176.094 0.113 0.000 1.053 202 V CA 1.628 63.909 62.300 -0.032 0.000 1.027 202 V CB -0.478 31.256 31.823 -0.149 0.000 0.646 202 V HN 0.166 nan 8.190 nan 0.000 0.447 203 N N -0.113 118.667 118.700 0.134 0.000 2.166 203 N HA -0.161 4.580 4.740 0.001 0.000 0.186 203 N C 1.970 177.581 175.510 0.167 0.000 1.019 203 N CA 1.286 54.457 53.050 0.202 0.000 0.856 203 N CB -0.458 38.123 38.487 0.156 0.000 0.993 203 N HN 0.426 nan 8.380 nan 0.000 0.426 204 R N 0.738 121.295 120.500 0.095 0.000 2.092 204 R HA 0.018 4.358 4.340 0.001 0.000 0.231 204 R C 1.941 178.268 176.300 0.046 0.000 1.119 204 R CA 1.095 57.231 56.100 0.059 0.000 0.970 204 R CB -0.120 30.199 30.300 0.032 0.000 0.864 204 R HN 0.175 nan 8.270 nan 0.000 0.440 205 A N 0.106 122.942 122.820 0.026 0.000 1.883 205 A HA -0.207 4.113 4.320 0.001 0.000 0.217 205 A C 1.891 179.454 177.584 -0.036 0.000 1.186 205 A CA 1.304 53.315 52.037 -0.044 0.000 0.624 205 A CB -0.900 18.026 19.000 -0.124 0.000 0.822 205 A HN 0.460 nan 8.150 nan 0.000 0.444 206 Y N -0.998 119.295 120.300 -0.011 0.000 2.333 206 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 206 Y C 2.218 178.119 175.900 0.001 0.000 1.144 206 Y CA 1.324 59.427 58.100 0.004 0.000 1.228 206 Y CB -0.203 38.283 38.460 0.043 0.000 0.985 206 Y HN 0.377 nan 8.280 nan 0.000 0.542 207 L N 0.368 121.681 121.223 0.150 0.000 2.027 207 L HA -0.162 4.178 4.340 0.001 0.000 0.206 207 L C 1.964 178.859 176.870 0.041 0.000 1.074 207 L CA 1.820 56.708 54.840 0.078 0.000 0.745 207 L CB -0.617 41.472 42.059 0.050 0.000 0.898 207 L HN 0.123 nan 8.230 nan 0.000 0.433 208 E N -0.515 119.699 120.200 0.023 0.000 2.209 208 E HA -0.231 4.120 4.350 0.001 0.000 0.196 208 E C 1.844 178.442 176.600 -0.003 0.000 0.993 208 E CA 1.122 57.523 56.400 0.002 0.000 0.819 208 E CB -0.063 29.630 29.700 -0.012 0.000 0.745 208 E HN 0.481 nan 8.360 nan 0.000 0.477 209 R N -0.770 119.728 120.500 -0.002 0.000 2.334 209 R HA 0.108 4.448 4.340 0.001 0.000 0.220 209 R C 0.966 177.277 176.300 0.018 0.000 0.917 209 R CA 0.449 56.546 56.100 -0.006 0.000 1.073 209 R CB 0.628 30.910 30.300 -0.029 0.000 1.056 209 R HN 0.191 nan 8.270 nan 0.000 0.506 210 G N 1.235 110.053 108.800 0.031 0.000 2.143 210 G HA2 -0.320 3.640 3.960 0.001 0.000 0.248 210 G HA3 -0.320 3.640 3.960 0.001 0.000 0.248 210 G C 0.400 175.330 174.900 0.051 0.000 0.991 210 G CA 0.156 45.275 45.100 0.033 0.000 0.689 210 G HN 0.447 nan 8.290 nan 0.000 0.522 211 Q N -1.249 118.607 119.800 0.093 0.000 2.135 211 Q HA 0.438 4.778 4.340 0.001 0.000 0.231 211 Q C 0.118 176.197 176.000 0.132 0.000 0.817 211 Q CA -0.413 55.466 55.803 0.128 0.000 1.073 211 Q CB 0.939 29.801 28.738 0.207 0.000 1.176 211 Q HN 0.425 nan 8.270 nan 0.000 0.478 212 L N 0.623 121.898 121.223 0.086 0.000 2.265 212 L HA 0.444 4.784 4.340 0.001 0.000 0.289 212 L C -0.642 176.211 176.870 -0.029 0.000 1.033 212 L CA -0.072 54.782 54.840 0.022 0.000 0.814 212 L CB 1.837 43.928 42.059 0.052 0.000 1.203 212 L HN -0.171 nan 8.230 nan 0.000 0.423 213 S N 4.120 119.765 115.700 -0.091 0.000 2.457 213 S HA 0.668 5.138 4.470 0.001 0.000 0.289 213 S C -0.787 173.726 174.600 -0.146 0.000 1.163 213 S CA -0.535 57.602 58.200 -0.106 0.000 1.078 213 S CB 0.702 63.817 63.200 -0.142 0.000 0.987 213 S HN 0.469 nan 8.310 nan 0.000 0.482 214 V N 6.438 126.305 119.914 -0.078 0.000 2.304 214 V HA 0.416 4.536 4.120 0.001 0.000 0.278 214 V C -0.388 175.689 176.094 -0.027 0.000 1.018 214 V CA -0.720 61.548 62.300 -0.053 0.000 0.814 214 V CB 1.315 33.180 31.823 0.069 0.000 1.021 214 V HN 0.783 nan 8.190 nan 0.000 0.440 215 E N 4.110 124.235 120.200 -0.126 0.000 2.216 215 E HA 0.459 4.810 4.350 0.001 0.000 0.279 215 E C -0.178 176.488 176.600 0.110 0.000 0.997 215 E CA -0.676 55.712 56.400 -0.020 0.000 0.817 215 E CB 2.426 32.124 29.700 -0.004 0.000 1.096 215 E HN 0.298 nan 8.360 nan 0.000 0.393 219 R N -0.488 120.066 120.500 0.090 0.000 2.316 219 R HA 0.082 4.422 4.340 0.001 0.000 0.202 219 R C 1.647 178.006 176.300 0.098 0.000 1.029 219 R CA 1.209 57.321 56.100 0.020 0.000 1.018 219 R CB -0.025 30.234 30.300 -0.068 0.000 0.888 219 R HN 0.604 nan 8.270 nan 0.000 0.471 220 G N 0.056 108.892 108.800 0.060 0.000 2.650 220 G HA2 -0.057 3.903 3.960 0.001 0.000 0.214 220 G HA3 -0.057 3.903 3.960 0.001 0.000 0.214 220 G C -0.141 174.719 174.900 -0.066 0.000 1.136 220 G CA -0.004 45.073 45.100 -0.039 0.000 0.789 220 G HN 0.240 nan 8.290 nan 0.000 0.536 221 Y N -0.592 119.834 120.300 0.210 0.000 2.519 221 Y HA 0.610 5.160 4.550 0.001 0.000 0.324 221 Y C 0.338 176.426 175.900 0.314 0.000 1.214 221 Y CA -0.913 57.303 58.100 0.193 0.000 1.260 221 Y CB 1.791 40.341 38.460 0.150 0.000 1.311 221 Y HN 0.047 nan 8.280 nan 0.000 0.505 222 A N 1.050 124.109 122.820 0.398 0.000 2.319 222 A HA 0.489 4.809 4.320 0.001 0.000 0.310 222 A C -2.193 175.381 177.584 -0.017 0.000 1.152 222 A CA -0.427 51.729 52.037 0.199 0.000 0.783 222 A CB 0.172 19.253 19.000 0.135 0.000 1.184 222 A HN 0.725 nan 8.150 nan 0.000 0.474 223 W N 4.821 125.827 121.300 -0.491 0.000 2.475 223 W HA 0.677 5.337 4.660 0.000 0.000 0.320 223 W C -2.000 174.207 176.519 -0.520 0.000 1.022 223 W CA -0.937 55.978 57.345 -0.718 0.000 1.240 223 W CB 0.962 29.732 29.460 -1.149 0.000 1.328 223 W HN 0.557 nan 8.180 nan 0.000 0.439 224 L N 5.944 126.657 121.223 -0.850 0.000 2.354 224 L HA 0.475 4.815 4.340 0.001 0.000 0.269 224 L C -0.496 175.860 176.870 -0.856 0.000 1.005 224 L CA -1.121 53.241 54.840 -0.796 0.000 0.819 224 L CB 2.119 43.854 42.059 -0.539 0.000 1.311 224 L HN 0.467 nan 8.230 nan 0.000 0.423 225 D N -1.217 118.766 120.400 -0.694 0.000 2.248 225 D HA 0.313 4.953 4.640 0.001 0.000 0.246 225 D C 0.114 176.251 176.300 -0.272 0.000 1.027 225 D CA -0.554 53.178 54.000 -0.447 0.000 0.853 225 D CB 1.924 42.509 40.800 -0.358 0.000 1.243 225 D HN 0.496 nan 8.370 nan 0.000 0.462 226 T N -0.693 113.746 114.554 -0.192 0.000 3.218 226 T HA 0.430 4.781 4.350 0.001 0.000 0.241 226 T C 1.146 175.791 174.700 -0.091 0.000 0.929 226 T CA -0.379 61.636 62.100 -0.141 0.000 0.979 226 T CB -0.151 68.638 68.868 -0.132 0.000 1.129 226 T HN 0.499 nan 8.240 nan 0.000 0.559 227 G N 1.302 110.044 108.800 -0.098 0.000 2.838 227 G HA2 0.291 4.251 3.960 0.001 0.000 0.210 227 G HA3 0.291 4.251 3.960 0.001 0.000 0.210 227 G C 0.631 175.459 174.900 -0.121 0.000 1.153 227 G CA 0.342 45.392 45.100 -0.084 0.000 0.778 227 G HN 0.757 nan 8.290 nan 0.000 0.539 228 T N -4.117 110.357 114.554 -0.134 0.000 2.930 228 T HA 0.391 4.741 4.350 0.001 0.000 0.290 228 T C 0.964 175.580 174.700 -0.140 0.000 1.052 228 T CA -0.662 61.320 62.100 -0.197 0.000 1.017 228 T CB 1.659 70.439 68.868 -0.148 0.000 1.137 228 T HN 0.059 nan 8.240 nan 0.000 0.511 229 H N 0.907 119.967 119.070 -0.016 0.000 2.353 229 H HA -0.086 4.470 4.556 0.000 0.000 0.298 229 H C 1.442 176.757 175.328 -0.021 0.000 1.103 229 H CA 2.091 58.132 56.048 -0.012 0.000 1.293 229 H CB -0.218 29.541 29.762 -0.003 0.000 1.372 229 H HN 0.662 nan 8.280 nan 0.000 0.501 230 D N 0.086 120.533 120.400 0.078 0.000 2.123 230 D HA -0.105 4.536 4.640 0.001 0.000 0.200 230 D C 2.393 178.686 176.300 -0.011 0.000 0.976 230 D CA 1.551 55.569 54.000 0.031 0.000 0.831 230 D CB -0.257 40.550 40.800 0.011 0.000 0.974 230 D HN 0.419 nan 8.370 nan 0.000 0.469 231 S N 0.584 116.258 115.700 -0.043 0.000 2.383 231 S HA -0.122 4.348 4.470 0.001 0.000 0.227 231 S C 2.020 176.573 174.600 -0.078 0.000 1.026 231 S CA 0.416 58.567 58.200 -0.081 0.000 0.981 231 S CB -0.515 62.615 63.200 -0.117 0.000 0.818 231 S HN 0.161 nan 8.310 nan 0.000 0.472 232 L N 1.166 122.360 121.223 -0.049 0.000 2.012 232 L HA 0.069 4.409 4.340 0.001 0.000 0.210 232 L C 2.266 179.125 176.870 -0.019 0.000 1.073 232 L CA 1.673 56.492 54.840 -0.035 0.000 0.748 232 L CB -1.146 40.918 42.059 0.008 0.000 0.891 232 L HN 0.418 nan 8.230 nan 0.000 0.431 233 L N -0.417 120.808 121.223 0.003 0.000 2.093 233 L HA -0.152 4.189 4.340 0.001 0.000 0.208 233 L C 2.419 179.288 176.870 -0.003 0.000 1.085 233 L CA 1.664 56.510 54.840 0.010 0.000 0.755 233 L CB -0.674 41.397 42.059 0.019 0.000 0.904 233 L HN 0.401 nan 8.230 nan 0.000 0.435 234 E N -0.759 119.430 120.200 -0.018 0.000 2.106 234 E HA -0.187 4.163 4.350 0.001 0.000 0.192 234 E C 2.139 178.734 176.600 -0.009 0.000 0.984 234 E CA 0.977 57.367 56.400 -0.017 0.000 0.806 234 E CB -0.173 29.502 29.700 -0.042 0.000 0.750 234 E HN 0.645 nan 8.360 nan 0.000 0.458 235 A N 0.960 123.749 122.820 -0.052 0.000 1.898 235 A HA -0.069 4.251 4.320 0.001 0.000 0.216 235 A C 2.415 180.002 177.584 0.006 0.000 1.181 235 A CA 1.554 53.554 52.037 -0.062 0.000 0.620 235 A CB -1.048 17.856 19.000 -0.160 0.000 0.819 235 A HN 0.364 nan 8.150 nan 0.000 0.442 236 G N -0.911 107.887 108.800 -0.002 0.000 2.440 236 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 236 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 236 G C 1.614 176.488 174.900 -0.043 0.000 1.154 236 G CA 1.046 46.167 45.100 0.035 0.000 0.767 236 G HN 0.612 nan 8.290 nan 0.000 0.552 237 Q N -1.164 118.614 119.800 -0.035 0.000 2.230 237 Q HA 0.011 4.352 4.340 0.001 0.000 0.202 237 Q C 2.141 178.080 176.000 -0.102 0.000 0.963 237 Q CA 0.588 56.337 55.803 -0.091 0.000 0.866 237 Q CB -0.140 28.576 28.738 -0.037 0.000 0.931 237 Q HN 0.560 nan 8.270 nan 0.000 0.452 238 F N 0.905 120.756 119.950 -0.165 0.000 2.113 238 F HA -0.208 4.319 4.527 0.000 0.000 0.297 238 F C 1.885 177.556 175.800 -0.216 0.000 1.103 238 F CA 0.967 58.864 58.000 -0.171 0.000 1.248 238 F CB 0.019 38.931 39.000 -0.146 0.000 0.999 238 F HN -0.019 nan 8.300 nan 0.000 0.475 239 I N 0.689 121.221 120.570 -0.063 0.000 2.226 239 I HA -0.261 3.910 4.170 0.001 0.000 0.245 239 I C 2.710 178.628 176.117 -0.331 0.000 1.100 239 I CA 1.488 62.712 61.300 -0.127 0.000 1.374 239 I CB -2.029 36.035 38.000 0.105 0.000 1.057 239 I HN 0.237 nan 8.210 nan 0.000 0.413 240 A N 0.265 122.728 122.820 -0.595 0.000 1.972 240 A HA -0.182 4.138 4.320 0.001 0.000 0.219 240 A C 2.425 179.717 177.584 -0.486 0.000 1.169 240 A CA 2.251 53.706 52.037 -0.970 0.000 0.635 240 A CB -0.937 17.304 19.000 -1.264 0.000 0.810 240 A HN 0.400 nan 8.150 nan 0.000 0.446 241 T N 0.352 114.662 114.554 -0.408 0.000 2.701 241 T HA -0.062 4.288 4.350 0.001 0.000 0.263 241 T C 1.841 176.354 174.700 -0.312 0.000 1.040 241 T CA 1.434 63.339 62.100 -0.326 0.000 1.147 241 T CB -0.364 68.304 68.868 -0.333 0.000 0.865 241 T HN 0.370 nan 8.240 nan 0.000 0.426 242 L N 0.705 121.682 121.223 -0.409 0.000 1.994 242 L HA -0.123 4.217 4.340 0.001 0.000 0.208 242 L C 2.786 179.540 176.870 -0.193 0.000 1.071 242 L CA 1.560 56.199 54.840 -0.335 0.000 0.745 242 L CB -0.573 41.198 42.059 -0.480 0.000 0.892 242 L HN 0.338 nan 8.230 nan 0.000 0.431 243 E N -0.110 119.988 120.200 -0.171 0.000 2.077 243 E HA -0.198 4.152 4.350 0.001 0.000 0.193 243 E C 1.880 178.443 176.600 -0.060 0.000 0.989 243 E CA 1.032 57.384 56.400 -0.080 0.000 0.800 243 E CB -0.154 29.548 29.700 0.003 0.000 0.746 243 E HN 0.479 nan 8.360 nan 0.000 0.452 244 N N 0.716 119.368 118.700 -0.081 0.000 2.396 244 N HA -0.115 4.625 4.740 0.001 0.000 0.180 244 N C 1.844 177.326 175.510 -0.046 0.000 1.028 244 N CA 0.639 53.662 53.050 -0.046 0.000 0.893 244 N CB 0.028 38.482 38.487 -0.055 0.000 0.967 244 N HN 0.021 nan 8.380 nan 0.000 0.440 245 R N 1.459 121.916 120.500 -0.071 0.000 2.100 245 R HA 0.073 4.414 4.340 0.001 0.000 0.220 245 R C 1.745 178.029 176.300 -0.027 0.000 1.091 245 R CA 1.301 57.369 56.100 -0.053 0.000 0.986 245 R CB -0.032 30.223 30.300 -0.075 0.000 0.888 245 R HN 0.236 nan 8.270 nan 0.000 0.444 246 Q N -1.190 118.596 119.800 -0.023 0.000 2.376 246 Q HA 0.224 4.564 4.340 0.001 0.000 0.206 246 Q C 0.633 176.650 176.000 0.028 0.000 0.921 246 Q CA 0.558 56.366 55.803 0.008 0.000 0.911 246 Q CB 0.672 29.423 28.738 0.021 0.000 1.032 246 Q HN 0.529 nan 8.270 nan 0.000 0.510 247 G N 1.415 110.227 108.800 0.020 0.000 2.198 247 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 247 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 247 G C -0.203 174.759 174.900 0.105 0.000 1.025 247 G CA 0.283 45.414 45.100 0.050 0.000 0.769 247 G HN 0.199 nan 8.290 nan 0.000 0.507 248 L N -1.236 120.014 121.223 0.046 0.000 2.371 248 L HA 0.605 4.946 4.340 0.001 0.000 0.262 248 L C 0.274 177.059 176.870 -0.143 0.000 1.006 248 L CA -1.252 53.640 54.840 0.087 0.000 0.818 248 L CB 1.919 44.056 42.059 0.129 0.000 1.354 248 L HN -0.061 nan 8.230 nan 0.000 0.415 249 K N 0.820 121.038 120.400 -0.304 0.000 2.095 249 K HA 0.621 4.941 4.320 0.001 0.000 0.252 249 K C -1.035 175.546 176.600 -0.032 0.000 0.977 249 K CA -0.770 55.332 56.287 -0.308 0.000 0.900 249 K CB 2.535 34.660 32.500 -0.625 0.000 1.060 249 K HN 0.189 nan 8.250 nan 0.000 0.449 250 V N 1.181 121.114 119.914 0.032 0.000 2.532 250 V HA 0.279 4.399 4.120 0.001 0.000 0.295 250 V C 0.344 176.464 176.094 0.044 0.000 1.041 250 V CA -0.348 62.028 62.300 0.127 0.000 0.926 250 V CB 1.029 32.991 31.823 0.232 0.000 0.992 250 V HN 1.014 nan 8.190 nan 0.000 0.457 251 A N 2.726 125.577 122.820 0.053 0.000 2.687 251 A HA -0.220 4.100 4.320 0.001 0.000 0.299 251 A C 0.496 178.036 177.584 -0.074 0.000 1.497 251 A CA 0.739 52.742 52.037 -0.055 0.000 0.751 251 A CB -1.856 16.972 19.000 -0.288 0.000 1.048 251 A HN 1.423 nan 8.150 nan 0.000 0.464 252 C N 0.738 120.029 119.300 -0.015 0.000 2.256 252 C HA 0.607 5.068 4.460 0.001 0.000 0.333 252 C C -0.120 174.786 174.990 -0.141 0.000 1.183 252 C CA -1.442 57.578 59.018 0.003 0.000 1.692 252 C CB -0.168 27.591 27.740 0.032 0.000 2.274 252 C HN 0.526 nan 8.230 nan 0.000 0.509 253 P HA -0.132 nan 4.420 nan 0.000 0.216 253 P C 1.149 178.079 177.300 -0.617 0.000 1.150 253 P CA 1.621 64.374 63.100 -0.579 0.000 0.843 253 P CB 0.215 31.225 31.700 -1.149 0.000 0.787 254 E N -0.439 119.371 120.200 -0.650 0.000 2.110 254 E HA -0.202 4.148 4.350 0.001 0.000 0.193 254 E C 2.067 178.558 176.600 -0.182 0.000 0.988 254 E CA 1.116 57.247 56.400 -0.450 0.000 0.804 254 E CB -0.545 28.994 29.700 -0.268 0.000 0.745 254 E HN 0.447 nan 8.360 nan 0.000 0.458 255 E N 0.600 120.726 120.200 -0.124 0.000 2.072 255 E HA -0.160 4.190 4.350 0.001 0.000 0.191 255 E C 1.939 178.511 176.600 -0.048 0.000 0.985 255 E CA 0.897 57.278 56.400 -0.031 0.000 0.801 255 E CB -0.045 29.661 29.700 0.010 0.000 0.750 255 E HN 0.249 nan 8.360 nan 0.000 0.452 256 I N 1.018 121.521 120.570 -0.111 0.000 2.252 256 I HA -0.196 3.975 4.170 0.001 0.000 0.245 256 I C 2.595 178.554 176.117 -0.263 0.000 1.102 256 I CA 0.842 62.044 61.300 -0.164 0.000 1.385 256 I CB -0.323 37.594 38.000 -0.139 0.000 1.064 256 I HN 0.212 nan 8.210 nan 0.000 0.414 257 A N 0.390 123.104 122.820 -0.178 0.000 1.908 257 A HA -0.307 4.014 4.320 0.001 0.000 0.218 257 A C 2.307 179.846 177.584 -0.075 0.000 1.181 257 A CA 1.771 53.747 52.037 -0.101 0.000 0.627 257 A CB -1.067 18.013 19.000 0.134 0.000 0.818 257 A HN 0.533 nan 8.150 nan 0.000 0.445 258 Y N 0.561 120.777 120.300 -0.141 0.000 2.293 258 Y HA -0.125 4.426 4.550 0.001 0.000 0.291 258 Y C 2.329 178.140 175.900 -0.148 0.000 1.137 258 Y CA 1.779 59.813 58.100 -0.110 0.000 1.202 258 Y CB -0.315 38.082 38.460 -0.105 0.000 0.990 258 Y HN 0.298 nan 8.280 nan 0.000 0.537 259 R N -0.409 119.897 120.500 -0.324 0.000 2.153 259 R HA -0.025 4.316 4.340 0.001 0.000 0.218 259 R C 1.718 177.788 176.300 -0.383 0.000 1.072 259 R CA 1.033 56.892 56.100 -0.402 0.000 0.990 259 R CB -0.068 30.068 30.300 -0.273 0.000 0.889 259 R HN 0.409 nan 8.270 nan 0.000 0.452 260 Q N 0.929 120.439 119.800 -0.484 0.000 2.365 260 Q HA 0.049 4.389 4.340 0.001 0.000 0.203 260 Q C -0.303 175.453 176.000 -0.406 0.000 0.929 260 Q CA 0.197 55.648 55.803 -0.588 0.000 0.948 260 Q CB 0.585 28.537 28.738 -1.310 0.000 1.043 260 Q HN 0.211 nan 8.270 nan 0.000 0.505 261 K N -0.723 119.523 120.400 -0.256 0.000 3.069 261 K HA -0.173 4.147 4.320 0.001 0.000 0.267 261 K C -0.178 176.536 176.600 0.191 0.000 1.082 261 K CA 0.701 56.965 56.287 -0.039 0.000 0.782 261 K CB -1.772 30.728 32.500 -0.000 0.000 1.230 261 K HN 0.343 nan 8.250 nan 0.000 0.488 262 W N 0.761 122.087 121.300 0.043 0.000 3.003 262 W HA 0.283 4.943 4.660 0.001 0.000 0.257 262 W C 1.370 177.944 176.519 0.092 0.000 1.308 262 W CA 0.207 57.591 57.345 0.066 0.000 1.529 262 W CB -0.149 29.356 29.460 0.075 0.000 1.115 262 W HN 0.311 nan 8.180 nan 0.000 0.659 263 I N -1.534 119.220 120.570 0.306 0.000 3.095 263 I HA 0.525 4.695 4.170 0.001 0.000 0.310 263 I C -0.755 175.507 176.117 0.241 0.000 1.196 263 I CA -1.245 60.204 61.300 0.248 0.000 0.985 263 I CB 2.144 40.291 38.000 0.245 0.000 1.250 263 I HN -0.256 nan 8.210 nan 0.000 0.446 264 D N 2.628 123.147 120.400 0.199 0.000 2.506 264 D HA 0.620 5.260 4.640 0.001 0.000 0.254 264 D C 0.976 177.369 176.300 0.154 0.000 1.089 264 D CA -0.309 53.817 54.000 0.209 0.000 1.050 264 D CB 1.587 42.469 40.800 0.137 0.000 1.221 264 D HN 0.715 nan 8.370 nan 0.000 0.589 265 A N 0.156 123.070 122.820 0.156 0.000 1.948 265 A HA -0.032 4.288 4.320 0.001 0.000 0.220 265 A C 2.147 179.700 177.584 -0.050 0.000 1.177 265 A CA 2.640 54.665 52.037 -0.019 0.000 0.636 265 A CB -1.460 17.557 19.000 0.029 0.000 0.815 265 A HN 0.715 nan 8.150 nan 0.000 0.449 266 A N -0.503 122.323 122.820 0.011 0.000 1.877 266 A HA -0.206 4.114 4.320 0.001 0.000 0.216 266 A C 2.120 179.709 177.584 0.010 0.000 1.186 266 A CA 1.578 53.620 52.037 0.007 0.000 0.620 266 A CB -0.610 18.405 19.000 0.026 0.000 0.822 266 A HN 0.686 nan 8.150 nan 0.000 0.443 267 Q N -0.962 118.860 119.800 0.036 0.000 2.124 267 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 267 Q C 2.022 178.043 176.000 0.034 0.000 0.977 267 Q CA 1.347 57.185 55.803 0.059 0.000 0.850 267 Q CB -0.436 28.364 28.738 0.103 0.000 0.901 267 Q HN 0.524 nan 8.270 nan 0.000 0.429 268 L N 1.386 122.588 121.223 -0.035 0.000 2.083 268 L HA -0.177 4.164 4.340 0.001 0.000 0.209 268 L C 2.127 178.944 176.870 -0.088 0.000 1.083 268 L CA 1.843 56.614 54.840 -0.114 0.000 0.752 268 L CB -0.415 41.422 42.059 -0.369 0.000 0.899 268 L HN 0.196 nan 8.230 nan 0.000 0.433 269 E N -0.891 119.263 120.200 -0.077 0.000 2.072 269 E HA -0.227 4.124 4.350 0.001 0.000 0.190 269 E C 2.194 178.791 176.600 -0.005 0.000 0.982 269 E CA 0.844 57.214 56.400 -0.050 0.000 0.803 269 E CB 0.016 29.689 29.700 -0.045 0.000 0.755 269 E HN 0.426 nan 8.360 nan 0.000 0.453 270 K N 0.280 120.689 120.400 0.014 0.000 2.032 270 K HA -0.157 4.164 4.320 0.001 0.000 0.209 270 K C 2.210 178.848 176.600 0.063 0.000 1.048 270 K CA 1.190 57.500 56.287 0.039 0.000 0.927 270 K CB -0.120 32.409 32.500 0.049 0.000 0.712 270 K HN 0.196 nan 8.250 nan 0.000 0.441 271 L N 0.030 121.302 121.223 0.082 0.000 2.079 271 L HA -0.199 4.141 4.340 0.001 0.000 0.210 271 L C 2.477 179.419 176.870 0.121 0.000 1.081 271 L CA 1.181 56.101 54.840 0.133 0.000 0.752 271 L CB -0.471 41.688 42.059 0.165 0.000 0.896 271 L HN 0.232 nan 8.230 nan 0.000 0.433 272 A N -0.179 122.683 122.820 0.071 0.000 1.968 272 A HA -0.041 4.279 4.320 0.001 0.000 0.217 272 A C 2.567 180.190 177.584 0.065 0.000 1.169 272 A CA 1.263 53.341 52.037 0.068 0.000 0.638 272 A CB -0.538 18.470 19.000 0.013 0.000 0.812 272 A HN 0.365 nan 8.150 nan 0.000 0.446 273 A N 0.902 123.751 122.820 0.048 0.000 1.869 273 A HA -0.147 4.173 4.320 0.001 0.000 0.218 273 A C 0.238 177.851 177.584 0.049 0.000 1.203 273 A CA 2.153 54.214 52.037 0.040 0.000 0.638 273 A CB -1.925 17.094 19.000 0.033 0.000 0.831 273 A HN 0.465 nan 8.150 nan 0.000 0.450 274 P HA -0.056 nan 4.420 nan 0.000 0.222 274 P C 0.866 178.205 177.300 0.064 0.000 1.147 274 P CA 0.857 63.991 63.100 0.056 0.000 0.790 274 P CB -0.100 31.638 31.700 0.063 0.000 0.780 275 L N -1.995 119.280 121.223 0.086 0.000 2.640 275 L HA 0.288 4.628 4.340 0.001 0.000 0.230 275 L C 2.131 179.055 176.870 0.089 0.000 1.123 275 L CA 0.059 54.960 54.840 0.101 0.000 0.900 275 L CB -0.599 41.561 42.059 0.168 0.000 1.146 275 L HN -0.117 nan 8.230 nan 0.000 0.484 276 A N 0.359 123.218 122.820 0.065 0.000 2.024 276 A HA -0.179 4.141 4.320 0.001 0.000 0.220 276 A C 2.135 179.746 177.584 0.046 0.000 1.164 276 A CA 1.383 53.451 52.037 0.051 0.000 0.643 276 A CB -0.186 18.835 19.000 0.035 0.000 0.806 276 A HN 0.155 nan 8.150 nan 0.000 0.451 277 K N 0.309 120.735 120.400 0.043 0.000 2.365 277 K HA -0.055 4.266 4.320 0.001 0.000 0.199 277 K C 0.373 176.997 176.600 0.040 0.000 1.045 277 K CA 0.982 57.289 56.287 0.034 0.000 0.962 277 K CB -0.655 31.861 32.500 0.027 0.000 0.759 277 K HN 0.928 nan 8.250 nan 0.000 0.469 278 N N -3.088 115.647 118.700 0.058 0.000 2.577 278 N HA 0.294 5.034 4.740 0.001 0.000 0.285 278 N C 1.118 176.683 175.510 0.092 0.000 1.309 278 N CA -0.329 52.761 53.050 0.066 0.000 0.798 278 N CB 0.677 39.201 38.487 0.062 0.000 1.463 278 N HN -0.183 nan 8.380 nan 0.000 0.518 279 G N -0.840 108.012 108.800 0.086 0.000 2.450 279 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 279 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 279 G C 0.859 175.840 174.900 0.135 0.000 1.130 279 G CA 0.771 45.926 45.100 0.091 0.000 0.760 279 G HN 0.624 nan 8.290 nan 0.000 0.557 280 Y N 1.479 121.812 120.300 0.055 0.000 2.133 280 Y HA -0.012 4.538 4.550 0.001 0.000 0.287 280 Y C 2.890 178.868 175.900 0.130 0.000 1.134 280 Y CA 1.816 59.971 58.100 0.092 0.000 1.133 280 Y CB -0.426 38.072 38.460 0.063 0.000 0.987 280 Y HN 0.146 nan 8.280 nan 0.000 0.502 281 G N -0.856 108.115 108.800 0.284 0.000 2.422 281 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 281 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 281 G C 1.401 176.349 174.900 0.079 0.000 1.146 281 G CA 0.891 46.093 45.100 0.170 0.000 0.769 281 G HN 0.459 nan 8.290 nan 0.000 0.547 282 Q N -1.023 118.827 119.800 0.083 0.000 2.096 282 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 282 Q C 2.199 178.218 176.000 0.031 0.000 0.982 282 Q CA 1.520 57.352 55.803 0.048 0.000 0.850 282 Q CB -0.335 28.436 28.738 0.055 0.000 0.901 282 Q HN 0.634 nan 8.270 nan 0.000 0.422 283 Y N 1.144 121.396 120.300 -0.080 0.000 2.114 283 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 283 Y C 1.758 177.573 175.900 -0.142 0.000 1.143 283 Y CA 1.450 59.471 58.100 -0.131 0.000 1.135 283 Y CB -0.268 38.060 38.460 -0.219 0.000 0.980 283 Y HN 0.012 nan 8.280 nan 0.000 0.499 284 L N 0.124 121.231 121.223 -0.192 0.000 2.081 284 L HA -0.285 4.056 4.340 0.001 0.000 0.212 284 L C 2.473 179.196 176.870 -0.246 0.000 1.080 284 L CA 1.840 56.527 54.840 -0.256 0.000 0.754 284 L CB -0.615 41.388 42.059 -0.093 0.000 0.893 284 L HN 0.212 nan 8.230 nan 0.000 0.433 285 K N -0.066 120.242 120.400 -0.152 0.000 2.025 285 K HA -0.201 4.119 4.320 0.001 0.000 0.207 285 K C 2.234 178.738 176.600 -0.159 0.000 1.049 285 K CA 1.240 57.449 56.287 -0.130 0.000 0.933 285 K CB -0.178 32.281 32.500 -0.069 0.000 0.714 285 K HN 0.168 nan 8.250 nan 0.000 0.438 286 R N 1.413 121.812 120.500 -0.168 0.000 2.159 286 R HA -0.082 4.258 4.340 0.001 0.000 0.237 286 R C 2.049 178.228 176.300 -0.203 0.000 1.131 286 R CA 0.866 56.872 56.100 -0.157 0.000 0.982 286 R CB -0.197 30.027 30.300 -0.128 0.000 0.868 286 R HN 0.148 nan 8.270 nan 0.000 0.453 287 L N 0.497 121.536 121.223 -0.308 0.000 2.191 287 L HA -0.169 4.172 4.340 0.001 0.000 0.212 287 L C 1.887 178.663 176.870 -0.157 0.000 1.103 287 L CA 0.979 55.653 54.840 -0.277 0.000 0.769 287 L CB -0.174 41.668 42.059 -0.361 0.000 0.908 287 L HN 0.318 nan 8.230 nan 0.000 0.438 288 L N -0.916 120.198 121.223 -0.183 0.000 2.478 288 L HA -0.061 4.279 4.340 0.001 0.000 0.223 288 L C 1.879 178.711 176.870 -0.062 0.000 1.140 288 L CA 1.081 55.840 54.840 -0.136 0.000 0.842 288 L CB -0.309 41.648 42.059 -0.169 0.000 0.953 288 L HN 0.310 nan 8.230 nan 0.000 0.452 289 T N -4.108 110.403 114.554 -0.073 0.000 3.252 289 T HA 0.207 4.557 4.350 0.001 0.000 0.286 289 T C 0.085 174.751 174.700 -0.057 0.000 1.013 289 T CA -0.482 61.586 62.100 -0.053 0.000 0.914 289 T CB 0.120 68.958 68.868 -0.051 0.000 1.131 289 T HN 0.258 nan 8.240 nan 0.000 0.529 290 E N 0.566 120.723 120.200 -0.071 0.000 2.308 290 E HA 0.426 4.776 4.350 0.001 0.000 0.275 290 E C -1.457 175.071 176.600 -0.120 0.000 0.890 290 E CA -0.583 55.765 56.400 -0.087 0.000 0.754 290 E CB 2.018 31.666 29.700 -0.087 0.000 1.207 290 E HN 0.049 nan 8.360 nan 0.000 0.426 291 T N 2.596 117.047 114.554 -0.172 0.000 2.806 291 T HA 0.359 4.709 4.350 0.001 0.000 0.290 291 T C -0.790 173.672 174.700 -0.397 0.000 0.966 291 T CA -0.324 61.601 62.100 -0.292 0.000 1.060 291 T CB 0.896 69.539 68.868 -0.375 0.000 0.927 291 T HN 0.249 nan 8.240 nan 0.000 0.485 292 V N 5.453 125.152 119.914 -0.358 0.000 2.376 292 V HA 0.374 4.494 4.120 0.001 0.000 0.287 292 V C -0.672 175.265 176.094 -0.262 0.000 1.015 292 V CA -1.015 61.122 62.300 -0.271 0.000 0.834 292 V CB 0.405 32.158 31.823 -0.116 0.000 1.001 292 V HN 0.814 nan 8.190 nan 0.000 0.428 293 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 293 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 293 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758