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 3ezv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.319 32.600 -0.468 0.000 1.302 2 E N -0.192 119.973 120.200 -0.058 0.000 2.472 2 E HA -0.060 4.293 4.350 0.006 0.000 0.200 2 E C 0.156 176.696 176.600 -0.100 0.000 1.046 2 E CA 1.343 57.706 56.400 -0.062 0.000 0.871 2 E CB -0.680 28.984 29.700 -0.060 0.000 0.806 2 E HN 0.718 nan 8.360 nan 0.000 0.533 3 N N -0.341 118.265 118.700 -0.156 0.000 2.449 3 N HA 0.124 4.868 4.740 0.006 0.000 0.191 3 N C -0.987 174.115 175.510 -0.678 0.000 1.161 3 N CA 0.221 53.032 53.050 -0.398 0.000 0.863 3 N CB 0.020 38.200 38.487 -0.513 0.000 0.980 3 N HN 0.046 nan 8.380 nan 0.000 0.458 4 F N -0.080 119.806 119.950 -0.106 0.000 2.569 4 F HA 0.334 4.865 4.527 0.006 0.000 0.312 4 F C -0.164 175.579 175.800 -0.095 0.000 1.109 4 F CA -1.090 56.851 58.000 -0.098 0.000 0.919 4 F CB 1.907 40.839 39.000 -0.113 0.000 1.211 4 F HN -0.237 nan 8.300 nan 0.000 0.446 5 Q N 4.169 124.030 119.800 0.102 0.000 2.333 5 Q HA 0.314 4.657 4.340 0.006 0.000 0.265 5 Q C -0.740 175.282 176.000 0.037 0.000 0.989 5 Q CA -0.980 54.844 55.803 0.035 0.000 0.842 5 Q CB 1.312 30.052 28.738 0.003 0.000 1.262 5 Q HN 0.634 nan 8.270 nan 0.000 0.451 6 K N 2.543 122.938 120.400 -0.008 0.000 2.322 6 K HA 0.141 4.465 4.320 0.006 0.000 0.283 6 K C -0.557 176.064 176.600 0.035 0.000 1.042 6 K CA -0.415 55.866 56.287 -0.010 0.000 0.958 6 K CB 1.257 33.666 32.500 -0.152 0.000 0.984 6 K HN 0.445 nan 8.250 nan 0.000 0.473 7 V N 2.062 122.013 119.914 0.062 0.000 2.690 7 V HA -0.013 4.110 4.120 0.006 0.000 0.240 7 V C 0.199 176.339 176.094 0.075 0.000 1.078 7 V CA 1.272 63.596 62.300 0.039 0.000 1.102 7 V CB -0.505 31.310 31.823 -0.014 0.000 0.800 7 V HN 1.086 nan 8.190 nan 0.000 0.479 8 E N -0.909 119.366 120.200 0.125 0.000 2.388 8 E HA 0.328 4.682 4.350 0.006 0.000 0.281 8 E C -1.028 175.660 176.600 0.148 0.000 1.046 8 E CA -0.871 55.610 56.400 0.135 0.000 0.825 8 E CB 1.408 31.150 29.700 0.071 0.000 1.243 8 E HN 0.030 nan 8.360 nan 0.000 0.438 9 K N 2.249 122.679 120.400 0.051 0.000 2.383 9 K HA 0.222 4.546 4.320 0.006 0.000 0.286 9 K C 0.119 176.638 176.600 -0.136 0.000 1.051 9 K CA 0.015 56.161 56.287 -0.234 0.000 0.974 9 K CB 0.454 32.800 32.500 -0.256 0.000 0.968 9 K HN 0.594 nan 8.250 nan 0.000 0.475 10 I N 2.104 122.587 120.570 -0.145 0.000 2.731 10 I HA 0.107 4.280 4.170 0.006 0.000 0.260 10 I C 0.993 177.066 176.117 -0.073 0.000 1.138 10 I CA 0.326 61.600 61.300 -0.043 0.000 1.461 10 I CB 0.665 38.684 38.000 0.033 0.000 1.128 10 I HN 0.736 nan 8.210 nan 0.000 0.438 11 G N 0.425 109.150 108.800 -0.124 0.000 2.698 11 G HA2 0.554 4.518 3.960 0.006 0.000 0.293 11 G HA3 0.554 4.518 3.960 0.006 0.000 0.293 11 G C -1.587 173.244 174.900 -0.114 0.000 1.437 11 G CA -0.399 44.643 45.100 -0.096 0.000 0.852 11 G HN 0.033 nan 8.290 nan 0.000 0.499 12 E N -0.677 119.478 120.200 -0.074 0.000 2.272 12 E HA 0.631 4.985 4.350 0.006 0.000 0.269 12 E C 0.038 176.626 176.600 -0.020 0.000 0.877 12 E CA -0.811 55.557 56.400 -0.054 0.000 0.755 12 E CB 2.620 32.287 29.700 -0.054 0.000 1.192 12 E HN 0.737 nan 8.360 nan 0.000 0.422 13 G N -0.051 108.755 108.800 0.010 0.000 3.222 13 G HA2 0.328 4.292 3.960 0.006 0.000 0.263 13 G HA3 0.328 4.292 3.960 0.006 0.000 0.263 13 G C 0.096 175.012 174.900 0.025 0.000 1.312 13 G CA -0.421 44.705 45.100 0.043 0.000 0.934 13 G HN 0.394 nan 8.290 nan 0.000 0.577 14 T N -0.335 114.228 114.554 0.015 0.000 3.069 14 T HA 0.171 4.525 4.350 0.006 0.000 0.252 14 T C 1.090 175.657 174.700 -0.222 0.000 1.053 14 T CA 0.619 62.648 62.100 -0.118 0.000 0.964 14 T CB -0.044 68.704 68.868 -0.201 0.000 1.005 14 T HN 0.380 nan 8.240 nan 0.000 0.532 15 Y N 1.493 121.789 120.300 -0.007 0.000 2.284 15 Y HA 0.534 5.088 4.550 0.006 0.000 0.293 15 Y C 1.819 177.715 175.900 -0.007 0.000 1.140 15 Y CA 0.287 58.384 58.100 -0.005 0.000 1.153 15 Y CB 0.090 38.551 38.460 0.002 0.000 1.114 15 Y HN 0.298 nan 8.280 nan 0.000 0.521 16 G N -0.959 107.948 108.800 0.177 0.000 2.846 16 G HA2 0.479 4.443 3.960 0.006 0.000 0.299 16 G HA3 0.479 4.443 3.960 0.006 0.000 0.299 16 G C -1.924 173.016 174.900 0.067 0.000 1.242 16 G CA -0.315 44.842 45.100 0.095 0.000 0.800 16 G HN -0.043 nan 8.290 nan 0.000 0.538 17 V N -0.718 119.237 119.914 0.068 0.000 2.823 17 V HA 0.778 4.902 4.120 0.006 0.000 0.312 17 V C -1.023 175.088 176.094 0.028 0.000 1.072 17 V CA -0.671 61.633 62.300 0.007 0.000 0.937 17 V CB 1.998 33.819 31.823 -0.004 0.000 1.013 17 V HN 0.652 nan 8.190 nan 0.000 0.430 18 V N 6.441 126.297 119.914 -0.097 0.000 2.495 18 V HA 0.577 4.700 4.120 0.006 0.000 0.298 18 V C -1.211 174.793 176.094 -0.150 0.000 1.031 18 V CA -0.562 61.733 62.300 -0.008 0.000 0.871 18 V CB 1.487 33.316 31.823 0.010 0.000 0.988 18 V HN 0.838 nan 8.190 nan 0.000 0.432 19 Y N 2.067 122.410 120.300 0.073 0.000 2.485 19 Y HA 0.492 5.045 4.550 0.005 0.000 0.345 19 Y C 0.285 176.224 175.900 0.065 0.000 0.998 19 Y CA -0.989 57.147 58.100 0.061 0.000 1.059 19 Y CB 1.746 40.234 38.460 0.048 0.000 1.234 19 Y HN 0.480 nan 8.280 nan 0.000 0.461 20 K N 2.057 122.572 120.400 0.192 0.000 2.339 20 K HA 0.727 5.050 4.320 0.006 0.000 0.286 20 K C -0.980 175.640 176.600 0.032 0.000 1.050 20 K CA -0.077 56.232 56.287 0.036 0.000 0.956 20 K CB 0.300 32.736 32.500 -0.107 0.000 0.990 20 K HN 0.836 nan 8.250 nan 0.000 0.475 21 A N 4.256 127.071 122.820 -0.007 0.000 2.556 21 A HA 0.535 4.858 4.320 0.006 0.000 0.294 21 A C -1.371 176.245 177.584 0.053 0.000 1.091 21 A CA -0.894 51.171 52.037 0.047 0.000 0.704 21 A CB 1.497 20.547 19.000 0.084 0.000 1.300 21 A HN 0.816 nan 8.150 nan 0.000 0.406 22 R N 1.278 121.829 120.500 0.086 0.000 2.445 22 R HA 0.286 4.630 4.340 0.006 0.000 0.308 22 R C -0.895 175.462 176.300 0.095 0.000 0.961 22 R CA -0.676 55.465 56.100 0.068 0.000 0.862 22 R CB 0.914 31.213 30.300 -0.002 0.000 1.144 22 R HN 0.800 nan 8.270 nan 0.000 0.447 23 N N 3.587 122.312 118.700 0.042 0.000 2.416 23 N HA -0.020 4.723 4.740 0.006 0.000 0.265 23 N C 0.001 175.371 175.510 -0.233 0.000 1.195 23 N CA 0.435 53.322 53.050 -0.271 0.000 0.943 23 N CB 0.969 39.333 38.487 -0.204 0.000 1.115 23 N HN 0.599 nan 8.380 nan 0.000 0.481 24 K N 2.362 122.593 120.400 -0.281 0.000 2.520 24 K HA -0.148 4.176 4.320 0.006 0.000 0.197 24 K C 1.140 177.645 176.600 -0.159 0.000 1.043 24 K CA 0.736 56.917 56.287 -0.176 0.000 0.944 24 K CB 0.256 32.655 32.500 -0.168 0.000 0.770 24 K HN 0.509 nan 8.250 nan 0.000 0.480 25 L N -1.760 119.343 121.223 -0.200 0.000 2.783 25 L HA 0.070 4.414 4.340 0.006 0.000 0.174 25 L C 2.033 178.838 176.870 -0.109 0.000 1.235 25 L CA 1.024 55.773 54.840 -0.152 0.000 0.862 25 L CB -0.698 41.251 42.059 -0.183 0.000 1.249 25 L HN -0.185 nan 8.230 nan 0.000 0.518 26 T N -0.607 113.879 114.554 -0.114 0.000 2.822 26 T HA -0.040 4.314 4.350 0.006 0.000 0.270 26 T C 1.402 176.077 174.700 -0.042 0.000 1.064 26 T CA 1.940 64.004 62.100 -0.061 0.000 1.131 26 T CB -0.810 68.035 68.868 -0.038 0.000 0.858 26 T HN 0.937 nan 8.240 nan 0.000 0.483 27 G N 0.474 109.241 108.800 -0.056 0.000 2.234 27 G HA2 -0.267 3.697 3.960 0.006 0.000 0.260 27 G HA3 -0.267 3.697 3.960 0.006 0.000 0.260 27 G C 0.058 174.951 174.900 -0.011 0.000 0.987 27 G CA 0.632 45.711 45.100 -0.035 0.000 0.625 27 G HN 0.705 nan 8.290 nan 0.000 0.532 28 E N 0.389 120.593 120.200 0.006 0.000 2.404 28 E HA 0.499 4.853 4.350 0.006 0.000 0.261 28 E C 0.401 177.025 176.600 0.040 0.000 1.074 28 E CA -0.221 56.200 56.400 0.036 0.000 0.917 28 E CB 1.040 30.777 29.700 0.062 0.000 0.965 28 E HN 0.388 nan 8.360 nan 0.000 0.433 29 V N 4.934 124.860 119.914 0.020 0.000 2.427 29 V HA 0.486 4.610 4.120 0.006 0.000 0.286 29 V C -0.082 176.013 176.094 0.002 0.000 1.034 29 V CA -0.300 61.964 62.300 -0.059 0.000 0.893 29 V CB 0.959 32.672 31.823 -0.183 0.000 0.982 29 V HN 0.599 nan 8.190 nan 0.000 0.452 30 V N 2.014 121.935 119.914 0.012 0.000 3.167 30 V HA 1.017 5.141 4.120 0.006 0.000 0.310 30 V C -0.270 175.925 176.094 0.167 0.000 1.207 30 V CA -1.094 61.293 62.300 0.144 0.000 1.059 30 V CB 2.018 33.929 31.823 0.147 0.000 1.079 30 V HN 1.006 nan 8.190 nan 0.000 0.446 31 A N 1.897 124.892 122.820 0.290 0.000 2.260 31 A HA 0.826 5.149 4.320 0.006 0.000 0.314 31 A C -0.922 176.805 177.584 0.238 0.000 1.257 31 A CA -0.427 51.794 52.037 0.307 0.000 0.871 31 A CB 0.772 19.972 19.000 0.334 0.000 1.166 31 A HN 1.335 nan 8.150 nan 0.000 0.522 32 L N 2.574 123.903 121.223 0.177 0.000 2.298 32 L HA 0.469 4.813 4.340 0.006 0.000 0.284 32 L C 0.002 177.007 176.870 0.225 0.000 1.013 32 L CA -0.132 54.769 54.840 0.102 0.000 0.824 32 L CB 1.144 43.171 42.059 -0.053 0.000 1.221 32 L HN 0.651 nan 8.230 nan 0.000 0.418 33 K N 4.911 125.452 120.400 0.235 0.000 2.234 33 K HA 0.361 4.685 4.320 0.006 0.000 0.277 33 K C -0.760 175.927 176.600 0.144 0.000 1.038 33 K CA -0.492 55.928 56.287 0.222 0.000 0.888 33 K CB 0.649 33.317 32.500 0.280 0.000 1.091 33 K HN 0.519 nan 8.250 nan 0.000 0.467 34 K N 5.429 125.904 120.400 0.126 0.000 2.268 34 K HA 0.272 4.596 4.320 0.006 0.000 0.276 34 K C -0.328 176.225 176.600 -0.077 0.000 1.080 34 K CA -0.647 55.600 56.287 -0.065 0.000 0.910 34 K CB 0.766 33.291 32.500 0.041 0.000 1.163 34 K HN 0.408 nan 8.250 nan 0.000 0.465 35 I N 3.392 123.873 120.570 -0.148 0.000 2.371 35 I HA 0.218 4.391 4.170 0.006 0.000 0.290 35 I C 0.977 177.040 176.117 -0.089 0.000 1.028 35 I CA 0.298 61.562 61.300 -0.060 0.000 1.345 35 I CB 0.501 38.477 38.000 -0.040 0.000 1.407 35 I HN 0.684 nan 8.210 nan 0.000 0.501 45 P HA 0.154 nan 4.420 nan 0.000 0.261 45 P C 1.165 178.450 177.300 -0.025 0.000 1.165 45 P CA 0.979 64.075 63.100 -0.007 0.000 0.759 45 P CB 0.756 32.454 31.700 -0.004 0.000 0.772 46 S N 0.783 116.480 115.700 -0.005 0.000 2.406 46 S HA -0.152 4.322 4.470 0.006 0.000 0.228 46 S C 1.692 176.283 174.600 -0.014 0.000 1.020 46 S CA 1.271 59.468 58.200 -0.005 0.000 0.965 46 S CB -1.273 61.936 63.200 0.015 0.000 0.798 46 S HN 0.620 nan 8.310 nan 0.000 0.488 47 T N 0.000 114.549 114.554 -0.008 0.000 2.867 47 T HA 0.176 4.530 4.350 0.006 0.000 0.268 47 T C 1.915 176.606 174.700 -0.016 0.000 1.057 47 T CA 0.989 63.085 62.100 -0.007 0.000 1.136 47 T CB -0.695 68.173 68.868 0.001 0.000 0.874 47 T HN 0.541 nan 8.240 nan 0.000 0.466 48 A N 1.251 124.056 122.820 -0.025 0.000 1.970 48 A HA 0.279 4.603 4.320 0.006 0.000 0.216 48 A C 2.333 179.882 177.584 -0.058 0.000 1.170 48 A CA 0.721 52.736 52.037 -0.035 0.000 0.645 48 A CB -0.684 18.295 19.000 -0.035 0.000 0.816 48 A HN 0.569 nan 8.150 nan 0.000 0.447 49 I N -0.654 119.871 120.570 -0.075 0.000 2.264 49 I HA -0.286 3.888 4.170 0.006 0.000 0.248 49 I C 2.690 178.778 176.117 -0.048 0.000 1.111 49 I CA 1.414 62.663 61.300 -0.086 0.000 1.382 49 I CB -0.250 37.701 38.000 -0.081 0.000 1.060 49 I HN 0.305 nan 8.210 nan 0.000 0.418 50 R N 0.145 120.625 120.500 -0.032 0.000 2.127 50 R HA -0.100 4.244 4.340 0.006 0.000 0.217 50 R C 2.186 178.470 176.300 -0.028 0.000 1.074 50 R CA 0.721 56.807 56.100 -0.023 0.000 0.991 50 R CB -0.229 30.063 30.300 -0.013 0.000 0.895 50 R HN 0.383 nan 8.270 nan 0.000 0.450 51 E N 1.134 121.317 120.200 -0.029 0.000 2.051 51 E HA -0.197 4.157 4.350 0.006 0.000 0.192 51 E C 1.745 178.319 176.600 -0.042 0.000 0.991 51 E CA 1.118 57.500 56.400 -0.029 0.000 0.799 51 E CB 0.173 29.859 29.700 -0.023 0.000 0.748 51 E HN 0.134 nan 8.360 nan 0.000 0.449 52 I N 1.009 121.551 120.570 -0.047 0.000 2.252 52 I HA -0.167 4.007 4.170 0.006 0.000 0.245 52 I C 2.407 178.490 176.117 -0.057 0.000 1.102 52 I CA 0.910 62.178 61.300 -0.054 0.000 1.385 52 I CB -1.204 36.761 38.000 -0.059 0.000 1.064 52 I HN 0.061 nan 8.210 nan 0.000 0.414 53 S N 0.889 116.561 115.700 -0.048 0.000 2.440 53 S HA -0.093 4.381 4.470 0.006 0.000 0.238 53 S C 2.020 176.593 174.600 -0.044 0.000 1.010 53 S CA 1.013 59.188 58.200 -0.041 0.000 0.972 53 S CB -0.195 62.989 63.200 -0.028 0.000 0.774 53 S HN 0.391 nan 8.310 nan 0.000 0.501 54 L N 0.338 121.531 121.223 -0.049 0.000 2.307 54 L HA 0.141 4.485 4.340 0.006 0.000 0.211 54 L C 1.887 178.710 176.870 -0.079 0.000 1.099 54 L CA 0.490 55.296 54.840 -0.056 0.000 0.816 54 L CB -0.291 41.739 42.059 -0.049 0.000 0.952 54 L HN 0.279 nan 8.230 nan 0.000 0.455 55 L N -0.194 120.976 121.223 -0.089 0.000 2.275 55 L HA -0.170 4.174 4.340 0.006 0.000 0.215 55 L C 2.421 179.235 176.870 -0.093 0.000 1.119 55 L CA 1.040 55.806 54.840 -0.124 0.000 0.790 55 L CB -0.411 41.567 42.059 -0.136 0.000 0.919 55 L HN 0.268 nan 8.230 nan 0.000 0.443 56 K N 0.156 120.513 120.400 -0.072 0.000 2.211 56 K HA -0.183 4.141 4.320 0.006 0.000 0.203 56 K C 1.746 178.321 176.600 -0.041 0.000 1.050 56 K CA 1.152 57.405 56.287 -0.057 0.000 0.945 56 K CB 0.127 32.594 32.500 -0.055 0.000 0.732 56 K HN 0.234 nan 8.250 nan 0.000 0.451 57 E N 0.465 120.638 120.200 -0.046 0.000 2.318 57 E HA -0.035 4.319 4.350 0.006 0.000 0.193 57 E C 0.037 176.625 176.600 -0.019 0.000 0.998 57 E CA 0.031 56.412 56.400 -0.033 0.000 0.859 57 E CB 0.221 29.895 29.700 -0.044 0.000 0.812 57 E HN -0.006 nan 8.360 nan 0.000 0.492 58 L N 2.288 123.488 121.223 -0.038 0.000 2.400 58 L HA 0.117 4.460 4.340 0.006 0.000 0.262 58 L C -1.085 175.861 176.870 0.126 0.000 1.309 58 L CA 0.480 55.344 54.840 0.039 0.000 1.186 58 L CB -0.724 41.295 42.059 -0.066 0.000 1.375 58 L HN -0.059 nan 8.230 nan 0.000 0.433 59 N N 2.579 121.350 118.700 0.119 0.000 2.400 59 N HA 0.479 5.222 4.740 0.006 0.000 0.288 59 N C -1.124 174.273 175.510 -0.187 0.000 1.024 59 N CA -0.697 52.352 53.050 -0.003 0.000 0.894 59 N CB 0.851 39.331 38.487 -0.012 0.000 1.173 59 N HN 0.399 nan 8.380 nan 0.000 0.487 60 H N 1.832 120.708 119.070 -0.324 0.000 3.094 60 H HA 0.170 4.730 4.556 0.006 0.000 0.346 60 H C -2.427 172.762 175.328 -0.233 0.000 1.238 60 H CA -1.432 54.324 56.048 -0.487 0.000 1.209 60 H CB 2.194 31.441 29.762 -0.859 0.000 1.911 60 H HN 0.324 nan 8.280 nan 0.000 0.540 61 P HA -0.054 nan 4.420 nan 0.000 0.220 61 P C 0.072 177.367 177.300 -0.008 0.000 1.144 61 P CA 1.392 64.360 63.100 -0.220 0.000 0.800 61 P CB 0.268 31.779 31.700 -0.316 0.000 0.772 62 N N -1.427 117.419 118.700 0.244 0.000 2.234 62 N HA 0.219 4.963 4.740 0.006 0.000 0.227 62 N C -0.188 175.400 175.510 0.131 0.000 1.151 62 N CA -0.087 53.064 53.050 0.170 0.000 0.865 62 N CB 0.297 38.880 38.487 0.160 0.000 1.066 62 N HN 0.114 nan 8.380 nan 0.000 0.515 63 I N 0.900 121.562 120.570 0.154 0.000 2.436 63 I HA 0.261 4.434 4.170 0.006 0.000 0.289 63 I C -0.197 175.995 176.117 0.125 0.000 1.010 63 I CA -1.154 60.246 61.300 0.168 0.000 1.098 63 I CB 2.141 40.254 38.000 0.188 0.000 1.266 63 I HN -0.244 nan 8.210 nan 0.000 0.434 64 V N 6.287 126.278 119.914 0.128 0.000 2.540 64 V HA -0.043 4.081 4.120 0.006 0.000 0.297 64 V C 0.710 176.918 176.094 0.190 0.000 1.024 64 V CA 0.003 62.367 62.300 0.106 0.000 1.105 64 V CB 0.394 32.235 31.823 0.030 0.000 0.938 64 V HN 0.659 nan 8.190 nan 0.000 0.482 65 K N 4.264 124.767 120.400 0.172 0.000 2.379 65 K HA 0.174 4.498 4.320 0.006 0.000 0.284 65 K C -0.435 176.306 176.600 0.235 0.000 1.044 65 K CA -0.702 55.679 56.287 0.157 0.000 0.974 65 K CB 0.496 33.050 32.500 0.089 0.000 0.962 65 K HN 0.490 nan 8.250 nan 0.000 0.474 66 L N 7.126 128.429 121.223 0.134 0.000 2.342 66 L HA 0.100 4.444 4.340 0.006 0.000 0.285 66 L C 0.505 177.302 176.870 -0.122 0.000 1.095 66 L CA 0.454 55.213 54.840 -0.134 0.000 0.843 66 L CB 0.282 42.243 42.059 -0.163 0.000 1.201 66 L HN 0.812 nan 8.230 nan 0.000 0.445 67 L N 2.969 124.110 121.223 -0.136 0.000 2.095 67 L HA 0.157 4.501 4.340 0.006 0.000 0.204 67 L C 0.165 176.995 176.870 -0.067 0.000 1.080 67 L CA 0.718 55.525 54.840 -0.055 0.000 0.759 67 L CB -0.093 41.963 42.059 -0.005 0.000 0.914 67 L HN 0.589 nan 8.230 nan 0.000 0.439 68 D N -1.853 118.473 120.400 -0.123 0.000 2.654 68 D HA 0.367 5.011 4.640 0.006 0.000 0.231 68 D C -1.333 174.890 176.300 -0.127 0.000 1.239 68 D CA -0.221 53.731 54.000 -0.080 0.000 0.790 68 D CB 3.470 44.270 40.800 0.001 0.000 1.480 68 D HN -0.377 nan 8.370 nan 0.000 0.442 69 V N 1.884 121.757 119.914 -0.069 0.000 2.448 69 V HA 0.521 4.645 4.120 0.006 0.000 0.295 69 V C -0.001 176.111 176.094 0.031 0.000 1.025 69 V CA -0.588 61.684 62.300 -0.047 0.000 0.859 69 V CB 1.613 33.407 31.823 -0.049 0.000 0.988 69 V HN 0.377 nan 8.190 nan 0.000 0.431 70 I N 4.417 125.038 120.570 0.086 0.000 2.411 70 I HA 0.378 4.552 4.170 0.006 0.000 0.284 70 I C -0.269 176.011 176.117 0.273 0.000 1.012 70 I CA -0.291 61.100 61.300 0.152 0.000 1.119 70 I CB 1.076 39.148 38.000 0.120 0.000 1.261 70 I HN 0.674 nan 8.210 nan 0.000 0.448 71 H N 6.321 125.450 119.070 0.098 0.000 2.623 71 H HA 0.463 5.023 4.556 0.006 0.000 0.299 71 H C -0.936 174.451 175.328 0.098 0.000 1.052 71 H CA -0.422 55.684 56.048 0.095 0.000 1.231 71 H CB 0.925 30.717 29.762 0.049 0.000 1.389 71 H HN 0.644 nan 8.280 nan 0.000 0.469 72 T N 1.790 116.402 114.554 0.096 0.000 2.921 72 T HA 0.334 4.688 4.350 0.006 0.000 0.297 72 T C -0.045 174.657 174.700 0.004 0.000 1.013 72 T CA -0.782 61.309 62.100 -0.015 0.000 0.990 72 T CB 2.630 71.539 68.868 0.067 0.000 1.023 72 T HN 0.777 nan 8.240 nan 0.000 0.447 73 E N 1.845 121.998 120.200 -0.079 0.000 3.431 73 E HA -0.281 4.073 4.350 0.006 0.000 0.294 73 E C 0.314 176.922 176.600 0.013 0.000 1.487 73 E CA 1.695 58.080 56.400 -0.025 0.000 2.027 73 E CB -0.734 28.983 29.700 0.030 0.000 1.966 73 E HN 0.944 nan 8.360 nan 0.000 0.482 74 N N 1.503 120.233 118.700 0.050 0.000 2.322 74 N HA 0.080 4.824 4.740 0.006 0.000 0.216 74 N C -0.582 174.965 175.510 0.061 0.000 1.144 74 N CA 0.498 53.588 53.050 0.068 0.000 0.830 74 N CB 0.312 38.825 38.487 0.043 0.000 1.034 74 N HN 0.179 nan 8.380 nan 0.000 0.484 75 K N 0.256 120.701 120.400 0.077 0.000 2.375 75 K HA 0.428 4.751 4.320 0.006 0.000 0.249 75 K C -1.550 175.061 176.600 0.017 0.000 0.942 75 K CA -0.964 55.298 56.287 -0.041 0.000 0.806 75 K CB 2.299 34.702 32.500 -0.162 0.000 1.227 75 K HN 0.016 nan 8.250 nan 0.000 0.430 76 L N 2.844 123.967 121.223 -0.167 0.000 2.356 76 L HA 0.445 4.789 4.340 0.006 0.000 0.277 76 L C -1.802 174.908 176.870 -0.267 0.000 0.996 76 L CA -0.356 54.440 54.840 -0.074 0.000 0.822 76 L CB 0.919 42.932 42.059 -0.077 0.000 1.256 76 L HN 0.484 nan 8.230 nan 0.000 0.413 77 Y N 5.249 125.559 120.300 0.017 0.000 2.364 77 Y HA 0.644 5.198 4.550 0.006 0.000 0.340 77 Y C -0.558 175.289 175.900 -0.087 0.000 0.975 77 Y CA -0.809 57.270 58.100 -0.034 0.000 1.089 77 Y CB 1.644 40.059 38.460 -0.075 0.000 1.192 77 Y HN 0.358 nan 8.280 nan 0.000 0.454 78 L N 4.400 125.637 121.223 0.023 0.000 2.313 78 L HA 0.626 4.970 4.340 0.006 0.000 0.283 78 L C -0.962 175.734 176.870 -0.290 0.000 1.013 78 L CA -1.129 53.600 54.840 -0.186 0.000 0.816 78 L CB 1.507 43.455 42.059 -0.184 0.000 1.236 78 L HN 0.344 nan 8.230 nan 0.000 0.419 79 V N 3.445 123.113 119.914 -0.410 0.000 2.350 79 V HA 0.426 4.549 4.120 0.006 0.000 0.276 79 V C -0.312 175.551 176.094 -0.386 0.000 1.028 79 V CA -0.280 61.839 62.300 -0.302 0.000 0.860 79 V CB 0.921 32.613 31.823 -0.218 0.000 0.990 79 V HN 0.397 nan 8.190 nan 0.000 0.453 80 F N 1.721 121.685 119.950 0.023 0.000 2.507 80 F HA 0.426 4.956 4.527 0.006 0.000 0.327 80 F C 0.736 176.585 175.800 0.080 0.000 1.068 80 F CA -0.857 57.170 58.000 0.046 0.000 0.965 80 F CB 1.342 40.370 39.000 0.045 0.000 1.192 80 F HN 0.575 nan 8.300 nan 0.000 0.476 81 E N 2.303 122.673 120.200 0.283 0.000 2.529 81 E HA -0.093 4.261 4.350 0.006 0.000 0.259 81 E C -1.318 175.423 176.600 0.235 0.000 0.966 81 E CA -0.126 56.405 56.400 0.217 0.000 0.937 81 E CB 0.412 30.206 29.700 0.157 0.000 0.923 81 E HN 0.478 nan 8.360 nan 0.000 0.468 82 F N 5.078 125.070 119.950 0.071 0.000 2.404 82 F HA 0.386 4.916 4.527 0.005 0.000 0.345 82 F C -1.117 174.683 175.800 -0.000 0.000 1.110 82 F CA -0.532 57.477 58.000 0.015 0.000 1.130 82 F CB 0.547 39.535 39.000 -0.020 0.000 1.129 82 F HN 0.421 nan 8.300 nan 0.000 0.500 83 L N 5.294 126.071 121.223 -0.745 0.000 2.301 83 L HA 0.353 4.697 4.340 0.006 0.000 0.264 83 L C 0.185 176.492 176.870 -0.938 0.000 1.016 83 L CA -0.505 54.003 54.840 -0.553 0.000 0.821 83 L CB 1.808 43.703 42.059 -0.274 0.000 1.346 83 L HN 0.603 nan 8.230 nan 0.000 0.429 84 H N -1.018 117.781 119.070 -0.451 0.000 2.563 84 H HA 0.301 4.860 4.556 0.006 0.000 0.264 84 H C -0.272 174.943 175.328 -0.187 0.000 0.957 84 H CA 0.332 56.208 56.048 -0.287 0.000 1.173 84 H CB 0.624 30.351 29.762 -0.059 0.000 1.420 84 H HN 0.440 nan 8.280 nan 0.000 0.551 85 Q N 0.587 120.321 119.800 -0.110 0.000 2.435 85 Q HA 0.203 4.547 4.340 0.006 0.000 0.282 85 Q C -1.700 174.232 176.000 -0.112 0.000 1.020 85 Q CA -1.036 54.723 55.803 -0.073 0.000 0.820 85 Q CB 2.017 30.747 28.738 -0.013 0.000 1.436 85 Q HN 0.312 nan 8.270 nan 0.000 0.395 86 D N 1.017 121.374 120.400 -0.073 0.000 2.277 86 D HA 0.175 4.819 4.640 0.006 0.000 0.250 86 D C 0.649 176.936 176.300 -0.022 0.000 1.032 86 D CA -0.705 53.246 54.000 -0.082 0.000 0.947 86 D CB 1.013 41.765 40.800 -0.080 0.000 1.159 86 D HN 0.459 nan 8.370 nan 0.000 0.460 87 L N 1.080 122.273 121.223 -0.050 0.000 2.131 87 L HA -0.099 4.245 4.340 0.006 0.000 0.210 87 L C 2.041 178.971 176.870 0.101 0.000 1.092 87 L CA 1.899 56.760 54.840 0.036 0.000 0.759 87 L CB -0.885 41.147 42.059 -0.044 0.000 0.903 87 L HN 0.661 nan 8.230 nan 0.000 0.435 88 K N 0.182 120.602 120.400 0.033 0.000 2.032 88 K HA -0.273 4.050 4.320 0.006 0.000 0.209 88 K C 2.291 178.932 176.600 0.068 0.000 1.048 88 K CA 2.192 58.504 56.287 0.042 0.000 0.927 88 K CB -0.356 32.147 32.500 0.004 0.000 0.712 88 K HN 0.340 nan 8.250 nan 0.000 0.441 89 K N -0.744 119.701 120.400 0.075 0.000 2.057 89 K HA -0.152 4.172 4.320 0.006 0.000 0.207 89 K C 2.090 178.778 176.600 0.146 0.000 1.049 89 K CA 1.563 57.904 56.287 0.090 0.000 0.931 89 K CB -0.325 32.223 32.500 0.081 0.000 0.714 89 K HN 0.265 nan 8.250 nan 0.000 0.440 90 F N 1.003 120.969 119.950 0.027 0.000 2.134 90 F HA -0.189 4.342 4.527 0.006 0.000 0.299 90 F C 2.107 177.946 175.800 0.065 0.000 1.097 90 F CA 1.364 59.398 58.000 0.056 0.000 1.264 90 F CB 0.002 39.047 39.000 0.074 0.000 1.001 90 F HN 0.008 nan 8.300 nan 0.000 0.479 91 M N 0.200 119.808 119.600 0.014 0.000 2.080 91 M HA -0.262 4.222 4.480 0.006 0.000 0.260 91 M C 1.727 177.981 176.300 -0.077 0.000 1.068 91 M CA 1.935 57.196 55.300 -0.065 0.000 1.109 91 M CB -0.502 32.123 32.600 0.042 0.000 1.342 91 M HN 0.058 nan 8.290 nan 0.000 0.405 92 D N 0.323 120.713 120.400 -0.017 0.000 2.123 92 D HA -0.118 4.526 4.640 0.006 0.000 0.196 92 D C 1.911 178.187 176.300 -0.039 0.000 0.992 92 D CA 1.737 55.731 54.000 -0.010 0.000 0.833 92 D CB -0.255 40.557 40.800 0.019 0.000 0.954 92 D HN 0.372 nan 8.370 nan 0.000 0.455 93 A N 0.053 122.844 122.820 -0.049 0.000 2.067 93 A HA -0.049 4.275 4.320 0.006 0.000 0.219 93 A C 2.104 179.610 177.584 -0.129 0.000 1.158 93 A CA 1.121 53.127 52.037 -0.051 0.000 0.661 93 A CB -0.029 18.982 19.000 0.019 0.000 0.801 93 A HN 0.118 nan 8.150 nan 0.000 0.452 94 S N -0.650 114.904 115.700 -0.244 0.000 2.557 94 S HA 0.375 4.849 4.470 0.006 0.000 0.223 94 S C 1.752 176.260 174.600 -0.153 0.000 0.969 94 S CA 0.315 58.355 58.200 -0.266 0.000 0.927 94 S CB 0.268 63.174 63.200 -0.490 0.000 0.806 94 S HN 0.709 nan 8.310 nan 0.000 0.489 95 A N 1.478 124.234 122.820 -0.106 0.000 2.019 95 A HA 0.034 4.358 4.320 0.006 0.000 0.219 95 A C 1.828 179.377 177.584 -0.058 0.000 1.164 95 A CA 1.078 53.074 52.037 -0.070 0.000 0.644 95 A CB -0.420 18.554 19.000 -0.044 0.000 0.805 95 A HN 0.504 nan 8.150 nan 0.000 0.449 96 L N -0.897 120.293 121.223 -0.056 0.000 2.354 96 L HA -0.032 4.312 4.340 0.006 0.000 0.212 96 L C 2.636 179.478 176.870 -0.047 0.000 1.091 96 L CA 1.504 56.318 54.840 -0.044 0.000 0.828 96 L CB -0.280 41.758 42.059 -0.036 0.000 0.973 96 L HN 0.622 nan 8.230 nan 0.000 0.461 97 T N -3.530 110.989 114.554 -0.057 0.000 3.034 97 T HA 0.355 4.708 4.350 0.006 0.000 0.248 97 T C 1.034 175.701 174.700 -0.055 0.000 1.040 97 T CA 0.382 62.451 62.100 -0.052 0.000 1.107 97 T CB 0.473 69.308 68.868 -0.054 0.000 0.932 97 T HN 0.329 nan 8.240 nan 0.000 0.474 98 G N 1.451 110.208 108.800 -0.073 0.000 2.721 98 G HA2 -0.059 3.905 3.960 0.006 0.000 0.686 98 G HA3 -0.059 3.905 3.960 0.006 0.000 0.686 98 G C -0.600 174.257 174.900 -0.072 0.000 1.236 98 G CA -0.697 44.363 45.100 -0.068 0.000 0.786 98 G HN 0.652 nan 8.290 nan 0.000 0.616 99 I N 3.086 123.617 120.570 -0.064 0.000 2.533 99 I HA 0.187 4.361 4.170 0.006 0.000 0.284 99 I C -1.400 174.727 176.117 0.018 0.000 1.109 99 I CA -1.492 59.795 61.300 -0.022 0.000 1.412 99 I CB 0.793 38.826 38.000 0.055 0.000 1.396 99 I HN 0.275 nan 8.210 nan 0.000 0.543 100 P HA -0.033 nan 4.420 nan 0.000 0.268 100 P C 0.574 177.888 177.300 0.024 0.000 1.205 100 P CA -0.340 62.769 63.100 0.014 0.000 0.771 100 P CB 0.705 32.409 31.700 0.007 0.000 0.858 101 L N 6.217 127.459 121.223 0.032 0.000 2.043 101 L HA -0.134 4.210 4.340 0.006 0.000 0.212 101 L C -0.929 175.953 176.870 0.020 0.000 1.075 101 L CA 2.612 57.489 54.840 0.061 0.000 0.752 101 L CB -2.067 40.028 42.059 0.061 0.000 0.891 101 L HN 0.388 nan 8.230 nan 0.000 0.432 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C 1.824 179.074 177.300 -0.083 0.000 1.148 102 P CA 1.106 64.165 63.100 -0.067 0.000 0.822 102 P CB -0.043 31.619 31.700 -0.064 0.000 0.784 103 L N -0.956 120.211 121.223 -0.094 0.000 2.095 103 L HA -0.001 4.343 4.340 0.006 0.000 0.204 103 L C 2.140 178.862 176.870 -0.247 0.000 1.080 103 L CA 1.426 56.127 54.840 -0.231 0.000 0.759 103 L CB -1.134 40.804 42.059 -0.202 0.000 0.914 103 L HN -0.146 nan 8.230 nan 0.000 0.439 104 I N -0.260 120.297 120.570 -0.022 0.000 2.151 104 I HA -0.366 3.807 4.170 0.006 0.000 0.243 104 I C 2.537 178.759 176.117 0.175 0.000 1.080 104 I CA 1.740 63.126 61.300 0.144 0.000 1.339 104 I CB -0.443 37.707 38.000 0.249 0.000 1.039 104 I HN 0.322 nan 8.210 nan 0.000 0.409 105 K N 0.540 121.018 120.400 0.130 0.000 2.057 105 K HA -0.203 4.121 4.320 0.006 0.000 0.207 105 K C 2.386 179.122 176.600 0.226 0.000 1.049 105 K CA 1.754 58.140 56.287 0.165 0.000 0.931 105 K CB -0.094 32.339 32.500 -0.111 0.000 0.714 105 K HN 0.132 nan 8.250 nan 0.000 0.440 106 S N -0.489 115.256 115.700 0.075 0.000 2.356 106 S HA -0.156 4.318 4.470 0.006 0.000 0.223 106 S C 1.911 176.654 174.600 0.237 0.000 1.032 106 S CA 1.005 59.258 58.200 0.089 0.000 1.005 106 S CB -0.372 62.803 63.200 -0.042 0.000 0.867 106 S HN 0.382 nan 8.310 nan 0.000 0.449 107 Y N 1.216 121.579 120.300 0.104 0.000 2.181 107 Y HA -0.002 4.551 4.550 0.006 0.000 0.288 107 Y C 2.321 178.257 175.900 0.060 0.000 1.146 107 Y CA 0.576 58.718 58.100 0.070 0.000 1.164 107 Y CB -1.316 37.188 38.460 0.073 0.000 0.982 107 Y HN 0.296 nan 8.280 nan 0.000 0.515 108 L N -0.609 120.769 121.223 0.259 0.000 1.989 108 L HA -0.236 4.108 4.340 0.006 0.000 0.211 108 L C 2.313 179.233 176.870 0.083 0.000 1.071 108 L CA 1.627 56.548 54.840 0.135 0.000 0.749 108 L CB -1.299 40.800 42.059 0.067 0.000 0.890 108 L HN 0.175 nan 8.230 nan 0.000 0.431 109 F N 0.038 119.934 119.950 -0.090 0.000 2.095 109 F HA -0.313 4.217 4.527 0.006 0.000 0.298 109 F C 2.524 178.192 175.800 -0.221 0.000 1.104 109 F CA 2.079 59.811 58.000 -0.448 0.000 1.232 109 F CB -0.156 38.569 39.000 -0.458 0.000 0.987 109 F HN 0.231 nan 8.300 nan 0.000 0.475 110 Q N 0.105 119.922 119.800 0.029 0.000 2.124 110 Q HA -0.187 4.156 4.340 0.006 0.000 0.202 110 Q C 2.295 178.237 176.000 -0.097 0.000 0.977 110 Q CA 1.746 57.535 55.803 -0.022 0.000 0.850 110 Q CB -0.251 28.546 28.738 0.098 0.000 0.901 110 Q HN 0.501 nan 8.270 nan 0.000 0.429 111 L N 0.102 121.276 121.223 -0.082 0.000 2.109 111 L HA -0.153 4.191 4.340 0.006 0.000 0.207 111 L C 2.163 178.933 176.870 -0.166 0.000 1.086 111 L CA 0.686 55.458 54.840 -0.113 0.000 0.760 111 L CB -0.247 41.758 42.059 -0.091 0.000 0.910 111 L HN 0.242 nan 8.230 nan 0.000 0.437 112 L N -0.791 120.308 121.223 -0.207 0.000 2.191 112 L HA -0.212 4.132 4.340 0.006 0.000 0.212 112 L C 2.638 179.337 176.870 -0.285 0.000 1.103 112 L CA 1.103 55.801 54.840 -0.236 0.000 0.769 112 L CB -0.417 41.481 42.059 -0.269 0.000 0.908 112 L HN 0.342 nan 8.230 nan 0.000 0.438 113 Q N -0.375 119.218 119.800 -0.344 0.000 2.046 113 Q HA -0.123 4.220 4.340 0.006 0.000 0.200 113 Q C 2.372 178.209 176.000 -0.272 0.000 0.975 113 Q CA 1.404 57.047 55.803 -0.267 0.000 0.836 113 Q CB -0.389 28.224 28.738 -0.209 0.000 0.896 113 Q HN 0.599 nan 8.270 nan 0.000 0.428 114 G N 1.038 109.668 108.800 -0.283 0.000 2.440 114 G HA2 -0.226 3.738 3.960 0.006 0.000 0.218 114 G HA3 -0.226 3.738 3.960 0.006 0.000 0.218 114 G C 1.413 176.169 174.900 -0.239 0.000 1.154 114 G CA 0.538 45.412 45.100 -0.376 0.000 0.767 114 G HN 0.157 nan 8.290 nan 0.000 0.552 115 L N 0.447 121.519 121.223 -0.251 0.000 2.072 115 L HA 0.024 4.367 4.340 0.006 0.000 0.205 115 L C 3.426 180.026 176.870 -0.450 0.000 1.079 115 L CA 0.817 55.401 54.840 -0.426 0.000 0.752 115 L CB -0.439 41.355 42.059 -0.443 0.000 0.906 115 L HN 0.311 nan 8.230 nan 0.000 0.436 116 A N 0.118 122.805 122.820 -0.221 0.000 1.908 116 A HA -0.295 4.029 4.320 0.006 0.000 0.218 116 A C 2.175 179.751 177.584 -0.014 0.000 1.181 116 A CA 1.730 53.720 52.037 -0.079 0.000 0.627 116 A CB -0.885 18.083 19.000 -0.054 0.000 0.818 116 A HN 0.395 nan 8.150 nan 0.000 0.445 117 F N 0.357 120.205 119.950 -0.170 0.000 2.026 117 F HA -0.282 4.249 4.527 0.006 0.000 0.296 117 F C 2.628 178.477 175.800 0.081 0.000 1.133 117 F CA 2.017 59.979 58.000 -0.063 0.000 1.188 117 F CB -0.682 38.173 39.000 -0.242 0.000 0.968 117 F HN 0.319 nan 8.300 nan 0.000 0.476 118 C N 0.425 119.785 119.300 0.099 0.000 2.367 118 C HA -0.296 4.168 4.460 0.006 0.000 0.276 118 C C 2.663 177.734 174.990 0.134 0.000 1.195 118 C CA 1.892 60.981 59.018 0.119 0.000 1.756 118 C CB -1.900 25.976 27.740 0.228 0.000 2.046 118 C HN 0.569 nan 8.230 nan 0.000 0.453 119 H N 0.520 119.616 119.070 0.043 0.000 2.456 119 H HA -0.122 4.438 4.556 0.006 0.000 0.296 119 H C 2.398 177.691 175.328 -0.058 0.000 1.079 119 H CA 1.373 57.434 56.048 0.022 0.000 1.322 119 H CB -0.066 29.717 29.762 0.035 0.000 1.388 119 H HN 0.642 nan 8.280 nan 0.000 0.538 120 S N 0.186 115.863 115.700 -0.039 0.000 2.481 120 S HA -0.117 4.356 4.470 0.006 0.000 0.231 120 S C 1.258 175.626 174.600 -0.386 0.000 0.996 120 S CA 0.682 58.749 58.200 -0.220 0.000 0.942 120 S CB -0.061 62.951 63.200 -0.314 0.000 0.768 120 S HN 0.545 nan 8.310 nan 0.000 0.520 121 H N 1.521 120.487 119.070 -0.174 0.000 2.505 121 H HA 0.340 4.900 4.556 0.006 0.000 0.289 121 H C 0.025 175.314 175.328 -0.065 0.000 1.052 121 H CA 0.131 56.082 56.048 -0.162 0.000 1.156 121 H CB 0.071 29.668 29.762 -0.276 0.000 1.507 121 H HN 0.365 nan 8.280 nan 0.000 0.548 122 R N -0.913 119.616 120.500 0.049 0.000 3.627 122 R HA -0.135 4.209 4.340 0.006 0.000 0.281 122 R C -0.507 175.849 176.300 0.093 0.000 1.140 122 R CA 0.371 56.505 56.100 0.057 0.000 0.761 122 R CB -2.704 27.611 30.300 0.026 0.000 1.181 122 R HN -0.017 nan 8.270 nan 0.000 0.472 123 V N 1.701 121.702 119.914 0.146 0.000 2.427 123 V HA 0.439 4.563 4.120 0.006 0.000 0.286 123 V C 0.656 176.939 176.094 0.314 0.000 1.034 123 V CA -0.684 61.722 62.300 0.176 0.000 0.893 123 V CB 1.581 33.476 31.823 0.120 0.000 0.982 123 V HN 0.178 nan 8.190 nan 0.000 0.452 124 L N 3.656 125.056 121.223 0.294 0.000 2.331 124 L HA 0.518 4.861 4.340 0.006 0.000 0.275 124 L C 1.219 178.323 176.870 0.389 0.000 1.022 124 L CA -0.764 54.289 54.840 0.355 0.000 0.812 124 L CB 1.429 43.653 42.059 0.275 0.000 1.257 124 L HN 0.696 nan 8.230 nan 0.000 0.435 125 H N 2.700 121.908 119.070 0.230 0.000 2.317 125 H HA 0.031 4.590 4.556 0.006 0.000 0.304 125 H C 0.871 176.222 175.328 0.039 0.000 1.067 125 H CA 1.724 57.751 56.048 -0.036 0.000 1.352 125 H CB 0.590 30.121 29.762 -0.385 0.000 1.398 125 H HN 0.664 nan 8.280 nan 0.000 0.510 126 R N -1.115 119.561 120.500 0.292 0.000 3.606 126 R HA -0.171 4.173 4.340 0.006 0.000 0.439 126 R C -0.324 176.098 176.300 0.203 0.000 0.585 126 R CA 1.413 57.650 56.100 0.228 0.000 1.521 126 R CB -1.417 29.022 30.300 0.232 0.000 2.112 126 R HN 0.339 nan 8.270 nan 0.000 0.375 127 D N 0.475 121.085 120.400 0.349 0.000 2.992 127 D HA 0.266 4.910 4.640 0.006 0.000 0.372 127 D C -0.611 175.734 176.300 0.074 0.000 1.374 127 D CA -0.180 53.950 54.000 0.215 0.000 0.769 127 D CB 0.323 41.227 40.800 0.174 0.000 1.215 127 D HN 0.102 nan 8.370 nan 0.000 0.473 128 L N 1.657 122.782 121.223 -0.162 0.000 2.453 128 L HA 0.256 4.600 4.340 0.006 0.000 0.272 128 L C 0.673 177.338 176.870 -0.341 0.000 1.182 128 L CA 0.512 55.078 54.840 -0.456 0.000 0.858 128 L CB 0.397 42.200 42.059 -0.427 0.000 1.120 128 L HN 0.131 nan 8.230 nan 0.000 0.474 129 K N 1.867 122.007 120.400 -0.432 0.000 2.607 129 K HA 0.379 4.703 4.320 0.006 0.000 0.287 129 K C -2.821 173.517 176.600 -0.437 0.000 0.996 129 K CA -1.601 54.301 56.287 -0.640 0.000 0.876 129 K CB 1.272 33.500 32.500 -0.454 0.000 1.496 129 K HN -0.077 nan 8.250 nan 0.000 0.415 130 P HA -0.183 nan 4.420 nan 0.000 0.217 130 P C 0.791 177.998 177.300 -0.154 0.000 1.148 130 P CA 1.509 64.487 63.100 -0.204 0.000 0.828 130 P CB 0.172 31.815 31.700 -0.095 0.000 0.783 131 Q N -0.767 118.944 119.800 -0.150 0.000 2.291 131 Q HA -0.109 4.235 4.340 0.006 0.000 0.205 131 Q C 0.911 176.834 176.000 -0.127 0.000 0.970 131 Q CA 1.318 57.053 55.803 -0.113 0.000 0.876 131 Q CB -0.688 27.992 28.738 -0.097 0.000 0.935 131 Q HN 0.454 nan 8.270 nan 0.000 0.455 132 N N -0.721 117.884 118.700 -0.158 0.000 2.275 132 N HA 0.137 4.881 4.740 0.006 0.000 0.236 132 N C -0.889 174.507 175.510 -0.189 0.000 1.154 132 N CA -0.046 52.912 53.050 -0.153 0.000 0.866 132 N CB 0.265 38.688 38.487 -0.108 0.000 1.093 132 N HN 0.032 nan 8.380 nan 0.000 0.515 133 L N 0.938 122.040 121.223 -0.200 0.000 2.280 133 L HA 0.507 4.851 4.340 0.006 0.000 0.287 133 L C -0.570 176.177 176.870 -0.205 0.000 1.023 133 L CA -0.749 53.962 54.840 -0.214 0.000 0.819 133 L CB 1.431 43.352 42.059 -0.231 0.000 1.212 133 L HN 0.032 nan 8.230 nan 0.000 0.420 134 L N 5.291 126.390 121.223 -0.206 0.000 2.334 134 L HA 0.659 5.003 4.340 0.006 0.000 0.276 134 L C -0.207 176.523 176.870 -0.234 0.000 1.014 134 L CA -0.727 53.990 54.840 -0.206 0.000 0.815 134 L CB 2.064 44.007 42.059 -0.193 0.000 1.268 134 L HN 0.558 nan 8.230 nan 0.000 0.428 135 I N -0.182 120.245 120.570 -0.238 0.000 2.846 135 I HA 0.676 4.850 4.170 0.006 0.000 0.307 135 I C -0.972 175.047 176.117 -0.163 0.000 1.053 135 I CA -0.669 60.478 61.300 -0.255 0.000 1.050 135 I CB 2.186 39.965 38.000 -0.367 0.000 1.239 135 I HN 0.631 nan 8.210 nan 0.000 0.439 136 N N 0.542 119.170 118.700 -0.119 0.000 2.966 136 N HA 0.354 5.098 4.740 0.006 0.000 0.314 136 N C 0.481 175.943 175.510 -0.081 0.000 1.397 136 N CA -0.179 52.825 53.050 -0.077 0.000 0.776 136 N CB 0.643 39.107 38.487 -0.039 0.000 1.576 136 N HN 0.723 nan 8.380 nan 0.000 0.592 137 T N -3.346 111.160 114.554 -0.080 0.000 3.072 137 T HA -0.000 4.353 4.350 0.006 0.000 0.266 137 T C 0.521 175.187 174.700 -0.056 0.000 1.127 137 T CA 0.836 62.883 62.100 -0.088 0.000 1.107 137 T CB -0.302 68.504 68.868 -0.103 0.000 0.910 137 T HN 0.551 nan 8.240 nan 0.000 0.513 138 E N 1.005 121.183 120.200 -0.036 0.000 2.489 138 E HA 0.240 4.594 4.350 0.006 0.000 0.193 138 E C 1.629 178.229 176.600 -0.000 0.000 1.057 138 E CA 0.477 56.866 56.400 -0.019 0.000 0.866 138 E CB 0.062 29.754 29.700 -0.013 0.000 0.916 138 E HN 0.722 nan 8.360 nan 0.000 0.500 139 G N 1.361 110.169 108.800 0.013 0.000 2.175 139 G HA2 -0.277 3.686 3.960 0.006 0.000 0.244 139 G HA3 -0.277 3.686 3.960 0.006 0.000 0.244 139 G C 0.471 175.464 174.900 0.156 0.000 0.982 139 G CA 0.112 45.254 45.100 0.070 0.000 0.641 139 G HN 0.505 nan 8.290 nan 0.000 0.527 140 A N -0.358 122.507 122.820 0.075 0.000 2.322 140 A HA 0.820 5.144 4.320 0.006 0.000 0.269 140 A C 0.045 177.607 177.584 -0.037 0.000 1.094 140 A CA 0.272 52.337 52.037 0.047 0.000 0.807 140 A CB 0.887 19.887 19.000 -0.000 0.000 1.047 140 A HN 1.410 nan 8.150 nan 0.000 0.487 141 I N 0.393 120.907 120.570 -0.093 0.000 2.582 141 I HA 0.525 4.699 4.170 0.006 0.000 0.292 141 I C -0.920 175.109 176.117 -0.146 0.000 1.066 141 I CA -0.549 60.589 61.300 -0.270 0.000 1.053 141 I CB 1.776 39.436 38.000 -0.567 0.000 1.241 141 I HN 0.704 nan 8.210 nan 0.000 0.421 142 K N 7.187 127.496 120.400 -0.151 0.000 2.469 142 K HA 0.519 4.843 4.320 0.006 0.000 0.254 142 K C -1.480 175.066 176.600 -0.091 0.000 0.939 142 K CA -0.874 55.366 56.287 -0.078 0.000 0.812 142 K CB 2.563 35.039 32.500 -0.040 0.000 1.301 142 K HN 0.490 nan 8.250 nan 0.000 0.433 143 L N 2.184 123.387 121.223 -0.033 0.000 2.360 143 L HA 0.380 4.724 4.340 0.006 0.000 0.276 143 L C 0.095 177.003 176.870 0.063 0.000 1.121 143 L CA -0.013 54.801 54.840 -0.043 0.000 0.845 143 L CB 0.814 42.884 42.059 0.018 0.000 1.143 143 L HN 0.762 nan 8.230 nan 0.000 0.452 144 A N 2.013 124.824 122.820 -0.016 0.000 2.532 144 A HA 0.543 4.867 4.320 0.006 0.000 0.290 144 A C -0.252 177.354 177.584 0.036 0.000 1.143 144 A CA -0.414 51.619 52.037 -0.008 0.000 0.728 144 A CB 1.314 20.225 19.000 -0.148 0.000 1.317 144 A HN 0.730 nan 8.150 nan 0.000 0.414 145 D N -0.828 119.522 120.400 -0.084 0.000 2.716 145 D HA -0.132 4.511 4.640 0.006 0.000 0.239 145 D C -0.789 175.390 176.300 -0.202 0.000 1.125 145 D CA 0.679 54.609 54.000 -0.116 0.000 0.681 145 D CB -1.120 39.633 40.800 -0.078 0.000 1.070 145 D HN 0.381 nan 8.370 nan 0.000 0.432 146 F N 0.528 120.234 119.950 -0.406 0.000 2.607 146 F HA 0.269 4.800 4.527 0.006 0.000 0.374 146 F C 1.986 177.487 175.800 -0.498 0.000 1.104 146 F CA 1.147 58.708 58.000 -0.731 0.000 1.296 146 F CB 0.518 39.301 39.000 -0.363 0.000 1.085 146 F HN 0.041 nan 8.300 nan 0.000 0.584 147 G N 3.835 112.409 108.800 -0.377 0.000 2.444 147 G HA2 0.497 4.461 3.960 0.006 0.000 0.268 147 G HA3 0.497 4.461 3.960 0.006 0.000 0.268 147 G C -0.788 174.075 174.900 -0.061 0.000 1.203 147 G CA -0.531 44.470 45.100 -0.165 0.000 0.835 147 G HN 0.419 nan 8.290 nan 0.000 0.543 164 V N 2.539 122.429 119.914 -0.040 0.000 2.572 164 V HA 0.275 4.399 4.120 0.006 0.000 0.291 164 V C 0.941 177.002 176.094 -0.056 0.000 1.039 164 V CA 0.605 62.885 62.300 -0.033 0.000 1.055 164 V CB 1.536 33.355 31.823 -0.008 0.000 0.969 164 V HN 1.030 nan 8.190 nan 0.000 0.482 165 T N 5.876 120.378 114.554 -0.086 0.000 2.832 165 T HA 0.370 4.723 4.350 0.006 0.000 0.296 165 T C 0.757 175.439 174.700 -0.029 0.000 0.968 165 T CA -0.309 61.688 62.100 -0.172 0.000 1.107 165 T CB 0.224 68.918 68.868 -0.290 0.000 0.916 165 T HN 0.529 nan 8.240 nan 0.000 0.517 166 L N 3.808 125.044 121.223 0.022 0.000 2.616 166 L HA 0.210 4.554 4.340 0.006 0.000 0.229 166 L C 1.558 178.558 176.870 0.217 0.000 1.110 166 L CA -0.316 54.598 54.840 0.124 0.000 0.884 166 L CB -0.081 42.046 42.059 0.113 0.000 1.115 166 L HN 0.660 nan 8.230 nan 0.000 0.481 167 W N 0.035 121.260 121.300 -0.125 0.000 2.364 167 W HA -0.176 4.488 4.660 0.007 0.000 0.281 167 W C 1.527 177.793 176.519 -0.422 0.000 1.219 167 W CA 0.659 57.785 57.345 -0.365 0.000 1.220 167 W CB -0.855 28.175 29.460 -0.717 0.000 1.127 167 W HN 0.221 nan 8.180 nan 0.000 0.556 168 Y N -1.155 119.375 120.300 0.383 0.000 2.531 168 Y HA 0.284 4.837 4.550 0.005 0.000 0.249 168 Y C 1.149 177.265 175.900 0.360 0.000 1.168 168 Y CA -0.843 57.469 58.100 0.354 0.000 1.226 168 Y CB -0.467 38.123 38.460 0.217 0.000 1.177 168 Y HN -0.341 nan 8.280 nan 0.000 0.527 169 R N 1.872 122.563 120.500 0.318 0.000 2.389 169 R HA 0.517 4.861 4.340 0.006 0.000 0.295 169 R C 0.240 176.466 176.300 -0.123 0.000 1.075 169 R CA -0.152 56.016 56.100 0.113 0.000 1.005 169 R CB 0.404 30.724 30.300 0.034 0.000 0.987 169 R HN 0.247 nan 8.270 nan 0.000 0.452 170 A N 6.372 128.985 122.820 -0.345 0.000 2.445 170 A HA 0.203 4.526 4.320 0.006 0.000 0.242 170 A C -1.575 175.623 177.584 -0.644 0.000 1.075 170 A CA -1.255 50.231 52.037 -0.919 0.000 0.777 170 A CB 0.142 18.840 19.000 -0.504 0.000 1.013 170 A HN 0.728 nan 8.150 nan 0.000 0.493 171 P HA -0.194 nan 4.420 nan 0.000 0.217 171 P C 1.074 178.450 177.300 0.128 0.000 1.150 171 P CA 1.548 64.532 63.100 -0.193 0.000 0.832 171 P CB 0.021 31.736 31.700 0.024 0.000 0.787 172 E N 0.590 120.898 120.200 0.180 0.000 2.153 172 E HA -0.144 4.210 4.350 0.006 0.000 0.194 172 E C 2.134 178.807 176.600 0.123 0.000 0.988 172 E CA 0.997 57.585 56.400 0.314 0.000 0.811 172 E CB -1.198 28.715 29.700 0.355 0.000 0.746 172 E HN 0.301 nan 8.360 nan 0.000 0.466 173 I N 1.007 121.551 120.570 -0.043 0.000 2.202 173 I HA -0.229 3.945 4.170 0.006 0.000 0.242 173 I C 2.672 178.781 176.117 -0.015 0.000 1.091 173 I CA 0.885 62.132 61.300 -0.088 0.000 1.368 173 I CB -0.271 37.569 38.000 -0.267 0.000 1.058 173 I HN 0.030 nan 8.210 nan 0.000 0.410 174 L N 0.271 121.475 121.223 -0.032 0.000 2.191 174 L HA -0.164 4.180 4.340 0.006 0.000 0.212 174 L C 2.028 178.923 176.870 0.043 0.000 1.103 174 L CA 1.047 55.876 54.840 -0.017 0.000 0.769 174 L CB -0.308 41.711 42.059 -0.067 0.000 0.908 174 L HN 0.290 nan 8.230 nan 0.000 0.438 175 L N -0.514 120.767 121.223 0.097 0.000 2.611 175 L HA 0.216 4.559 4.340 0.006 0.000 0.229 175 L C 1.296 178.228 176.870 0.103 0.000 1.137 175 L CA 0.407 55.333 54.840 0.143 0.000 0.901 175 L CB -0.164 41.999 42.059 0.174 0.000 1.098 175 L HN 0.436 nan 8.230 nan 0.000 0.456 176 G N -0.397 108.451 108.800 0.081 0.000 2.141 176 G HA2 -0.303 3.661 3.960 0.006 0.000 0.231 176 G HA3 -0.303 3.661 3.960 0.006 0.000 0.231 176 G C 0.349 175.289 174.900 0.068 0.000 0.984 176 G CA -0.000 45.137 45.100 0.062 0.000 0.660 176 G HN 0.365 nan 8.290 nan 0.000 0.525 177 C N 1.168 120.534 119.300 0.110 0.000 2.633 177 C HA 0.499 4.963 4.460 0.006 0.000 0.415 177 C C 2.010 177.068 174.990 0.114 0.000 1.393 177 C CA 0.710 59.808 59.018 0.133 0.000 1.700 177 C CB 0.001 27.869 27.740 0.215 0.000 2.541 177 C HN 0.522 nan 8.230 nan 0.000 0.603 178 K N 3.282 123.643 120.400 -0.065 0.000 2.242 178 K HA 0.030 4.353 4.320 0.006 0.000 0.200 178 K C -0.183 176.074 176.600 -0.573 0.000 1.050 178 K CA 1.236 57.309 56.287 -0.355 0.000 0.981 178 K CB 0.178 32.298 32.500 -0.633 0.000 0.795 178 K HN 0.808 nan 8.250 nan 0.000 0.477 179 Y N 1.450 121.733 120.300 -0.029 0.000 2.723 179 Y HA 0.143 4.697 4.550 0.007 0.000 0.374 179 Y C -0.159 175.694 175.900 -0.078 0.000 1.062 179 Y CA -1.566 56.459 58.100 -0.124 0.000 1.321 179 Y CB -0.255 38.172 38.460 -0.055 0.000 1.405 179 Y HN 0.015 nan 8.280 nan 0.000 0.583 180 Y N -0.810 119.564 120.300 0.123 0.000 2.260 180 Y HA 0.646 5.200 4.550 0.006 0.000 0.339 180 Y C 0.557 176.511 175.900 0.090 0.000 1.317 180 Y CA -1.462 56.701 58.100 0.106 0.000 1.514 180 Y CB 0.222 38.729 38.460 0.079 0.000 1.382 180 Y HN 0.170 nan 8.280 nan 0.000 0.581 181 S N -1.612 114.301 115.700 0.355 0.000 2.751 181 S HA 0.299 4.772 4.470 0.006 0.000 0.310 181 S C 0.904 175.582 174.600 0.131 0.000 1.128 181 S CA -0.235 58.069 58.200 0.173 0.000 0.931 181 S CB 0.795 64.055 63.200 0.100 0.000 1.177 181 S HN 0.985 nan 8.310 nan 0.000 0.530 182 T N -1.579 112.937 114.554 -0.063 0.000 2.869 182 T HA -0.119 4.235 4.350 0.006 0.000 0.270 182 T C 1.904 176.501 174.700 -0.172 0.000 1.082 182 T CA 1.374 63.254 62.100 -0.368 0.000 1.123 182 T CB -1.139 67.183 68.868 -0.910 0.000 0.856 182 T HN 1.022 nan 8.240 nan 0.000 0.499 183 A N 1.674 124.486 122.820 -0.014 0.000 2.076 183 A HA 0.068 4.392 4.320 0.006 0.000 0.220 183 A C 2.678 180.344 177.584 0.137 0.000 1.160 183 A CA 1.590 53.675 52.037 0.079 0.000 0.653 183 A CB -1.051 17.998 19.000 0.082 0.000 0.801 183 A HN 0.849 nan 8.150 nan 0.000 0.455 184 V N -2.260 117.723 119.914 0.115 0.000 2.515 184 V HA -0.179 3.945 4.120 0.006 0.000 0.250 184 V C 1.670 177.875 176.094 0.186 0.000 1.058 184 V CA 2.248 64.602 62.300 0.091 0.000 1.064 184 V CB -0.748 31.029 31.823 -0.078 0.000 0.675 184 V HN 0.383 nan 8.190 nan 0.000 0.461 185 D N 0.693 121.218 120.400 0.208 0.000 2.149 185 D HA -0.034 4.610 4.640 0.006 0.000 0.201 185 D C 2.238 178.666 176.300 0.212 0.000 0.972 185 D CA 1.326 55.460 54.000 0.224 0.000 0.835 185 D CB -0.091 40.912 40.800 0.337 0.000 0.966 185 D HN 0.404 nan 8.370 nan 0.000 0.476 186 I N 0.569 121.286 120.570 0.244 0.000 2.226 186 I HA -0.219 3.955 4.170 0.006 0.000 0.245 186 I C 2.361 178.607 176.117 0.215 0.000 1.100 186 I CA 0.759 62.180 61.300 0.200 0.000 1.374 186 I CB -0.995 37.120 38.000 0.192 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.224 123.573 121.300 0.081 0.000 2.355 187 W HA -0.209 4.454 4.660 0.006 0.000 0.309 187 W C 2.559 179.155 176.519 0.128 0.000 1.206 187 W CA 1.829 59.227 57.345 0.089 0.000 1.284 187 W CB -0.453 29.049 29.460 0.070 0.000 1.145 187 W HN 0.091 nan 8.180 nan 0.000 0.502 188 S N 1.497 117.461 115.700 0.440 0.000 2.359 188 S HA -0.258 4.216 4.470 0.006 0.000 0.224 188 S C 1.743 176.439 174.600 0.160 0.000 1.035 188 S CA 1.735 60.139 58.200 0.340 0.000 1.018 188 S CB -0.978 62.362 63.200 0.234 0.000 0.876 188 S HN 0.261 nan 8.310 nan 0.000 0.448 189 L N 2.076 123.353 121.223 0.090 0.000 2.093 189 L HA 0.063 4.407 4.340 0.006 0.000 0.208 189 L C 2.255 179.174 176.870 0.081 0.000 1.085 189 L CA 1.747 56.614 54.840 0.045 0.000 0.755 189 L CB -1.309 40.762 42.059 0.019 0.000 0.904 189 L HN 0.306 nan 8.230 nan 0.000 0.435 190 G N -1.191 107.633 108.800 0.041 0.000 2.446 190 G HA2 -0.293 3.670 3.960 0.006 0.000 0.217 190 G HA3 -0.293 3.670 3.960 0.006 0.000 0.217 190 G C 1.593 176.463 174.900 -0.051 0.000 1.168 190 G CA 1.069 46.172 45.100 0.005 0.000 0.771 190 G HN 0.530 nan 8.290 nan 0.000 0.551 191 C N 0.235 119.478 119.300 -0.094 0.000 2.425 191 C HA 0.073 4.537 4.460 0.006 0.000 0.277 191 C C 2.825 177.881 174.990 0.110 0.000 1.280 191 C CA 0.399 59.389 59.018 -0.047 0.000 1.744 191 C CB -0.957 26.868 27.740 0.141 0.000 1.989 191 C HN 0.468 nan 8.230 nan 0.000 0.491 192 I N -0.158 120.519 120.570 0.177 0.000 2.286 192 I HA -0.166 4.008 4.170 0.006 0.000 0.245 192 I C 2.370 178.595 176.117 0.179 0.000 1.104 192 I CA 1.422 62.813 61.300 0.153 0.000 1.397 192 I CB -0.523 37.488 38.000 0.019 0.000 1.072 192 I HN 0.354 nan 8.210 nan 0.000 0.417 193 F N 1.915 121.861 119.950 -0.007 0.000 2.065 193 F HA -0.378 4.153 4.527 0.006 0.000 0.298 193 F C 2.630 178.398 175.800 -0.053 0.000 1.112 193 F CA 1.474 59.468 58.000 -0.011 0.000 1.212 193 F CB -0.042 38.933 39.000 -0.042 0.000 0.975 193 F HN 0.070 nan 8.300 nan 0.000 0.476 194 A N -0.026 122.664 122.820 -0.215 0.000 1.917 194 A HA -0.331 3.993 4.320 0.006 0.000 0.219 194 A C 2.071 179.517 177.584 -0.230 0.000 1.182 194 A CA 2.140 53.943 52.037 -0.390 0.000 0.633 194 A CB -1.128 17.616 19.000 -0.427 0.000 0.819 194 A HN 0.657 nan 8.150 nan 0.000 0.448 195 E N -0.941 119.201 120.200 -0.096 0.000 2.106 195 E HA -0.143 4.210 4.350 0.006 0.000 0.192 195 E C 2.053 178.655 176.600 0.004 0.000 0.984 195 E CA 1.122 57.502 56.400 -0.033 0.000 0.806 195 E CB -0.169 29.582 29.700 0.086 0.000 0.750 195 E HN 0.674 nan 8.360 nan 0.000 0.458 196 M N -0.171 119.466 119.600 0.063 0.000 2.175 196 M HA -0.129 4.354 4.480 0.006 0.000 0.264 196 M C 2.187 178.515 176.300 0.046 0.000 1.063 196 M CA 0.843 56.203 55.300 0.101 0.000 1.119 196 M CB 0.198 32.925 32.600 0.213 0.000 1.377 196 M HN 0.085 nan 8.290 nan 0.000 0.415 197 V N -0.091 119.818 119.914 -0.009 0.000 2.453 197 V HA -0.175 3.948 4.120 0.006 0.000 0.247 197 V C 2.424 178.461 176.094 -0.094 0.000 1.048 197 V CA 2.200 64.464 62.300 -0.061 0.000 1.049 197 V CB -0.756 30.954 31.823 -0.188 0.000 0.672 197 V HN 0.616 nan 8.190 nan 0.000 0.457 198 T N -3.345 111.133 114.554 -0.127 0.000 3.014 198 T HA 0.101 4.455 4.350 0.006 0.000 0.250 198 T C 1.032 175.672 174.700 -0.100 0.000 1.060 198 T CA 0.086 62.106 62.100 -0.133 0.000 1.040 198 T CB -0.001 68.754 68.868 -0.188 0.000 0.971 198 T HN 0.456 nan 8.240 nan 0.000 0.497 199 R N -0.093 120.362 120.500 -0.075 0.000 3.776 199 R HA -0.122 4.222 4.340 0.006 0.000 0.312 199 R C -0.055 176.210 176.300 -0.058 0.000 1.181 199 R CA 0.582 56.650 56.100 -0.052 0.000 0.836 199 R CB -1.976 28.293 30.300 -0.052 0.000 1.324 199 R HN 0.479 nan 8.270 nan 0.000 0.501 200 R N -0.013 120.434 120.500 -0.089 0.000 2.651 200 R HA 0.596 4.940 4.340 0.006 0.000 0.278 200 R C -0.662 175.549 176.300 -0.149 0.000 1.010 200 R CA -0.058 55.975 56.100 -0.112 0.000 0.896 200 R CB 1.654 31.865 30.300 -0.150 0.000 1.211 200 R HN 0.196 nan 8.270 nan 0.000 0.456 201 A N 3.006 125.729 122.820 -0.162 0.000 2.587 201 A HA -0.057 4.267 4.320 0.006 0.000 0.235 201 A C 0.889 178.227 177.584 -0.410 0.000 1.044 201 A CA 0.019 51.898 52.037 -0.263 0.000 0.754 201 A CB 0.184 18.827 19.000 -0.595 0.000 0.968 201 A HN 0.737 nan 8.150 nan 0.000 0.509 202 L N 2.120 123.063 121.223 -0.467 0.000 2.044 202 L HA 0.207 4.550 4.340 0.006 0.000 0.205 202 L C 0.475 176.835 176.870 -0.851 0.000 1.075 202 L CA 1.758 56.148 54.840 -0.750 0.000 0.747 202 L CB -0.226 41.240 42.059 -0.989 0.000 0.903 202 L HN 0.640 nan 8.230 nan 0.000 0.435 203 F N 0.945 120.677 119.950 -0.363 0.000 2.660 203 F HA 0.358 4.888 4.527 0.006 0.000 0.352 203 F C -2.124 173.309 175.800 -0.613 0.000 1.257 203 F CA -1.679 56.111 58.000 -0.351 0.000 1.200 203 F CB 0.761 39.671 39.000 -0.151 0.000 1.473 203 F HN -0.018 nan 8.300 nan 0.000 0.561 204 P HA 0.147 nan 4.420 nan 0.000 0.238 204 P C 0.409 177.312 177.300 -0.662 0.000 1.794 204 P CA 0.244 62.369 63.100 -1.626 0.000 1.088 204 P CB 0.508 31.230 31.700 -1.630 0.000 1.923 205 G N 2.134 110.791 108.800 -0.239 0.000 2.476 205 G HA2 0.285 4.248 3.960 0.006 0.000 0.269 205 G HA3 0.285 4.248 3.960 0.006 0.000 0.269 205 G C 0.373 175.395 174.900 0.204 0.000 1.195 205 G CA -0.470 44.637 45.100 0.011 0.000 0.843 205 G HN 0.332 nan 8.290 nan 0.000 0.545 206 D N -1.532 118.932 120.400 0.106 0.000 2.469 206 D HA 0.124 4.768 4.640 0.006 0.000 0.215 206 D C 0.676 177.001 176.300 0.042 0.000 1.154 206 D CA 0.187 54.256 54.000 0.115 0.000 0.832 206 D CB 0.219 41.080 40.800 0.101 0.000 1.008 206 D HN 0.436 nan 8.370 nan 0.000 0.506 207 S N -1.523 114.179 115.700 0.004 0.000 2.625 207 S HA 0.325 4.799 4.470 0.006 0.000 0.271 207 S C 0.562 175.119 174.600 -0.070 0.000 1.161 207 S CA -0.780 57.399 58.200 -0.035 0.000 0.820 207 S CB 1.904 65.069 63.200 -0.059 0.000 1.137 207 S HN -0.133 nan 8.310 nan 0.000 0.470 208 E N -0.175 119.974 120.200 -0.084 0.000 2.077 208 E HA -0.111 4.243 4.350 0.006 0.000 0.193 208 E C 1.482 177.956 176.600 -0.211 0.000 0.989 208 E CA 1.278 57.612 56.400 -0.110 0.000 0.800 208 E CB -0.241 29.409 29.700 -0.083 0.000 0.746 208 E HN 0.556 nan 8.360 nan 0.000 0.452 209 I N 1.528 121.933 120.570 -0.275 0.000 2.353 209 I HA -0.201 3.973 4.170 0.006 0.000 0.248 209 I C 1.892 177.645 176.117 -0.608 0.000 1.119 209 I CA 1.349 62.332 61.300 -0.529 0.000 1.417 209 I CB -0.095 37.569 38.000 -0.559 0.000 1.078 209 I HN -0.024 nan 8.210 nan 0.000 0.421 210 D N -0.692 119.507 120.400 -0.334 0.000 2.144 210 D HA -0.259 4.385 4.640 0.006 0.000 0.200 210 D C 2.130 178.321 176.300 -0.181 0.000 0.978 210 D CA 1.088 54.966 54.000 -0.204 0.000 0.833 210 D CB -0.000 40.738 40.800 -0.103 0.000 0.961 210 D HN 0.278 nan 8.370 nan 0.000 0.470 211 Q N -0.298 119.398 119.800 -0.173 0.000 2.020 211 Q HA -0.085 4.258 4.340 0.006 0.000 0.202 211 Q C 1.988 177.830 176.000 -0.263 0.000 0.982 211 Q CA 1.108 56.824 55.803 -0.145 0.000 0.838 211 Q CB -0.686 28.006 28.738 -0.077 0.000 0.899 211 Q HN 0.349 nan 8.270 nan 0.000 0.423 212 L N -0.379 120.623 121.223 -0.369 0.000 2.042 212 L HA -0.082 4.262 4.340 0.006 0.000 0.210 212 L C 2.107 178.533 176.870 -0.739 0.000 1.076 212 L CA 1.776 56.252 54.840 -0.606 0.000 0.749 212 L CB -0.726 40.927 42.059 -0.678 0.000 0.893 212 L HN 0.386 nan 8.230 nan 0.000 0.432 213 F N -0.996 118.546 119.950 -0.680 0.000 2.206 213 F HA -0.188 4.343 4.527 0.007 0.000 0.298 213 F C 2.558 178.029 175.800 -0.548 0.000 1.090 213 F CA 0.271 57.933 58.000 -0.563 0.000 1.323 213 F CB -0.138 38.697 39.000 -0.275 0.000 1.028 213 F HN 0.045 nan 8.300 nan 0.000 0.492 214 R N 0.587 120.957 120.500 -0.216 0.000 2.105 214 R HA -0.171 4.173 4.340 0.006 0.000 0.239 214 R C 2.073 178.237 176.300 -0.227 0.000 1.135 214 R CA 1.429 57.412 56.100 -0.195 0.000 0.967 214 R CB -0.442 29.798 30.300 -0.100 0.000 0.861 214 R HN 0.339 nan 8.270 nan 0.000 0.442 215 I N -0.102 120.211 120.570 -0.427 0.000 2.179 215 I HA -0.285 3.889 4.170 0.006 0.000 0.242 215 I C 2.062 178.234 176.117 0.092 0.000 1.088 215 I CA 1.525 62.500 61.300 -0.542 0.000 1.357 215 I CB -0.363 37.395 38.000 -0.404 0.000 1.051 215 I HN 0.137 nan 8.210 nan 0.000 0.409 216 F N 0.840 120.778 119.950 -0.020 0.000 2.126 216 F HA -0.229 4.302 4.527 0.007 0.000 0.299 216 F C 2.807 178.599 175.800 -0.013 0.000 1.096 216 F CA 0.746 58.818 58.000 0.120 0.000 1.255 216 F CB -0.390 38.743 39.000 0.222 0.000 0.997 216 F HN -0.003 nan 8.300 nan 0.000 0.479 217 R N -0.332 120.043 120.500 -0.208 0.000 2.152 217 R HA -0.098 4.246 4.340 0.006 0.000 0.232 217 R C 1.953 178.204 176.300 -0.081 0.000 1.117 217 R CA 1.647 57.487 56.100 -0.433 0.000 0.981 217 R CB -0.544 29.320 30.300 -0.726 0.000 0.870 217 R HN 0.231 nan 8.270 nan 0.000 0.451 218 T N 0.607 115.188 114.554 0.045 0.000 2.953 218 T HA 0.117 4.471 4.350 0.006 0.000 0.247 218 T C 1.612 176.422 174.700 0.183 0.000 1.029 218 T CA 0.625 62.800 62.100 0.124 0.000 1.144 218 T CB 0.206 69.239 68.868 0.275 0.000 0.870 218 T HN 0.090 nan 8.240 nan 0.000 0.446 219 L N 0.489 121.865 121.223 0.254 0.000 2.640 219 L HA 0.407 4.751 4.340 0.006 0.000 0.230 219 L C 1.047 178.145 176.870 0.380 0.000 1.123 219 L CA -0.310 54.703 54.840 0.290 0.000 0.900 219 L CB -0.182 41.989 42.059 0.187 0.000 1.146 219 L HN 0.410 nan 8.230 nan 0.000 0.484 220 G N 0.295 109.306 108.800 0.351 0.000 2.721 220 G HA2 -0.196 3.768 3.960 0.006 0.000 0.686 220 G HA3 -0.196 3.768 3.960 0.006 0.000 0.686 220 G C -0.230 174.811 174.900 0.236 0.000 1.236 220 G CA -0.822 44.462 45.100 0.307 0.000 0.786 220 G HN -0.053 nan 8.290 nan 0.000 0.616 221 T N 4.826 119.423 114.554 0.071 0.000 2.829 221 T HA 0.428 4.781 4.350 0.006 0.000 0.293 221 T C -1.340 173.127 174.700 -0.389 0.000 0.970 221 T CA 0.320 62.186 62.100 -0.391 0.000 1.168 221 T CB 0.891 69.606 68.868 -0.255 0.000 0.911 221 T HN 0.627 nan 8.240 nan 0.000 0.535 222 P HA 0.304 nan 4.420 nan 0.000 0.271 222 P C -0.817 176.346 177.300 -0.228 0.000 1.218 222 P CA -0.356 62.427 63.100 -0.529 0.000 0.780 222 P CB 0.776 31.999 31.700 -0.794 0.000 0.901 223 D N -0.306 120.028 120.400 -0.110 0.000 2.744 223 D HA 0.166 4.810 4.640 0.006 0.000 0.304 223 D C 0.734 176.992 176.300 -0.069 0.000 1.179 223 D CA -0.576 53.369 54.000 -0.092 0.000 1.024 223 D CB 0.133 40.905 40.800 -0.048 0.000 1.453 223 D HN 0.088 nan 8.370 nan 0.000 0.529 224 E N -0.450 119.695 120.200 -0.091 0.000 2.265 224 E HA -0.042 4.312 4.350 0.006 0.000 0.196 224 E C 1.975 178.578 176.600 0.005 0.000 0.996 224 E CA 0.518 56.879 56.400 -0.066 0.000 0.832 224 E CB -0.100 29.549 29.700 -0.086 0.000 0.756 224 E HN 0.346 nan 8.360 nan 0.000 0.491 225 V N 1.138 121.060 119.914 0.014 0.000 2.270 225 V HA -0.202 3.922 4.120 0.006 0.000 0.245 225 V C 2.556 178.690 176.094 0.066 0.000 1.043 225 V CA 1.891 64.211 62.300 0.033 0.000 1.014 225 V CB -0.577 31.263 31.823 0.029 0.000 0.645 225 V HN 0.239 nan 8.190 nan 0.000 0.447 226 V N -5.031 114.944 119.914 0.100 0.000 3.354 226 V HA 0.111 4.235 4.120 0.006 0.000 0.258 226 V C 0.714 176.945 176.094 0.228 0.000 1.159 226 V CA 0.268 62.654 62.300 0.144 0.000 1.125 226 V CB 0.086 32.024 31.823 0.191 0.000 0.774 226 V HN 0.587 nan 8.190 nan 0.000 0.464 227 W N 2.459 123.752 121.300 -0.011 0.000 2.330 227 W HA 0.600 5.263 4.660 0.006 0.000 0.286 227 W C -3.387 173.107 176.519 -0.041 0.000 1.019 227 W CA -3.310 54.032 57.345 -0.006 0.000 1.485 227 W CB 0.928 30.376 29.460 -0.020 0.000 1.457 227 W HN 0.095 nan 8.180 nan 0.000 0.359 228 P HA 0.233 nan 4.420 nan 0.000 0.263 228 P C 0.879 178.201 177.300 0.037 0.000 1.195 228 P CA 2.313 65.472 63.100 0.097 0.000 0.762 228 P CB 0.798 32.556 31.700 0.096 0.000 0.799 229 G N 1.966 110.697 108.800 -0.116 0.000 2.213 229 G HA2 -0.310 3.654 3.960 0.006 0.000 0.236 229 G HA3 -0.310 3.654 3.960 0.006 0.000 0.236 229 G C 1.022 175.674 174.900 -0.414 0.000 0.991 229 G CA 0.148 45.137 45.100 -0.186 0.000 0.629 229 G HN 0.502 nan 8.290 nan 0.000 0.517 230 V N 1.963 121.473 119.914 -0.673 0.000 2.332 230 V HA -0.131 3.993 4.120 0.006 0.000 0.248 230 V C 3.002 178.575 176.094 -0.869 0.000 1.055 230 V CA 3.973 65.653 62.300 -1.033 0.000 1.038 230 V CB -0.570 30.563 31.823 -1.149 0.000 0.651 230 V HN 1.152 nan 8.190 nan 0.000 0.450 231 T N -2.049 111.970 114.554 -0.893 0.000 3.163 231 T HA -0.049 4.305 4.350 0.006 0.000 0.260 231 T C 1.377 175.733 174.700 -0.574 0.000 1.156 231 T CA 1.126 62.488 62.100 -1.229 0.000 1.072 231 T CB -0.356 68.030 68.868 -0.803 0.000 0.937 231 T HN 0.736 nan 8.240 nan 0.000 0.528 232 S N 0.146 115.624 115.700 -0.371 0.000 2.593 232 S HA 0.414 4.888 4.470 0.006 0.000 0.236 232 S C 0.508 175.035 174.600 -0.122 0.000 0.991 232 S CA -0.916 57.176 58.200 -0.181 0.000 0.963 232 S CB -0.457 62.662 63.200 -0.135 0.000 0.865 232 S HN 0.411 nan 8.310 nan 0.000 0.488 233 M N 1.868 121.377 119.600 -0.151 0.000 2.243 233 M HA 0.269 4.753 4.480 0.006 0.000 0.341 233 M C -1.651 174.660 176.300 0.018 0.000 1.130 233 M CA -1.760 53.502 55.300 -0.062 0.000 1.162 233 M CB -0.008 32.534 32.600 -0.098 0.000 1.497 233 M HN -0.064 nan 8.290 nan 0.000 0.456 234 P HA -0.196 nan 4.420 nan 0.000 0.217 234 P C 0.264 177.588 177.300 0.040 0.000 1.158 234 P CA 1.588 64.706 63.100 0.029 0.000 0.887 234 P CB 0.127 31.843 31.700 0.027 0.000 0.792 235 D N -3.610 116.833 120.400 0.071 0.000 2.402 235 D HA 0.031 4.675 4.640 0.006 0.000 0.216 235 D C 0.259 176.622 176.300 0.105 0.000 1.128 235 D CA -0.290 53.757 54.000 0.079 0.000 0.833 235 D CB -0.538 40.319 40.800 0.097 0.000 0.971 235 D HN 0.234 nan 8.370 nan 0.000 0.503 236 Y N 2.289 122.572 120.300 -0.027 0.000 2.425 236 Y HA 0.121 4.675 4.550 0.006 0.000 0.331 236 Y C -0.006 175.621 175.900 -0.454 0.000 1.157 236 Y CA 0.055 58.067 58.100 -0.146 0.000 1.372 236 Y CB 0.504 38.892 38.460 -0.120 0.000 1.253 236 Y HN -0.383 nan 8.280 nan 0.000 0.536 237 K N 7.868 127.150 120.400 -1.864 0.000 2.376 237 K HA 0.262 4.585 4.320 0.006 0.000 0.257 237 K C -2.302 173.491 176.600 -1.346 0.000 0.939 237 K CA -2.045 53.472 56.287 -1.283 0.000 0.809 237 K CB 1.643 33.509 32.500 -1.056 0.000 1.121 237 K HN 0.399 nan 8.250 nan 0.000 0.425 238 P HA -0.169 nan 4.420 nan 0.000 0.218 238 P C 0.942 178.102 177.300 -0.233 0.000 1.146 238 P CA 1.250 64.220 63.100 -0.217 0.000 0.813 238 P CB 0.291 31.957 31.700 -0.057 0.000 0.778 239 S N -2.702 112.836 115.700 -0.271 0.000 2.603 239 S HA 0.011 4.485 4.470 0.006 0.000 0.220 239 S C 0.598 175.181 174.600 -0.028 0.000 0.967 239 S CA -0.268 57.854 58.200 -0.130 0.000 0.920 239 S CB -1.116 62.031 63.200 -0.089 0.000 0.773 239 S HN -0.148 nan 8.310 nan 0.000 0.529 240 F N 3.733 123.591 119.950 -0.154 0.000 2.629 240 F HA 0.276 4.806 4.527 0.006 0.000 0.377 240 F C -2.010 173.623 175.800 -0.280 0.000 1.101 240 F CA -2.453 55.485 58.000 -0.103 0.000 1.301 240 F CB -0.733 38.236 39.000 -0.052 0.000 1.062 240 F HN 0.083 nan 8.300 nan 0.000 0.583 241 P HA 0.026 nan 4.420 nan 0.000 0.269 241 P C -0.676 176.161 177.300 -0.772 0.000 1.209 241 P CA -0.141 62.493 63.100 -0.777 0.000 0.776 241 P CB 0.470 31.264 31.700 -1.510 0.000 0.876 242 K N 3.001 123.041 120.400 -0.600 0.000 2.266 242 K HA 0.240 4.564 4.320 0.006 0.000 0.274 242 K C -0.431 175.959 176.600 -0.350 0.000 1.090 242 K CA 0.025 56.102 56.287 -0.350 0.000 0.925 242 K CB 0.576 32.962 32.500 -0.190 0.000 1.225 242 K HN 0.537 nan 8.250 nan 0.000 0.458 243 W N 0.791 122.062 121.300 -0.047 0.000 2.516 243 W HA 0.459 5.123 4.660 0.007 0.000 0.343 243 W C 0.367 176.893 176.519 0.013 0.000 1.094 243 W CA -1.040 56.299 57.345 -0.011 0.000 1.250 243 W CB 1.411 30.877 29.460 0.011 0.000 1.308 243 W HN 0.415 nan 8.180 nan 0.000 0.588 244 A N 2.531 125.507 122.820 0.259 0.000 2.340 244 A HA 0.439 4.762 4.320 0.006 0.000 0.268 244 A C 0.217 177.912 177.584 0.186 0.000 1.100 244 A CA -0.614 51.528 52.037 0.174 0.000 0.803 244 A CB 0.411 19.486 19.000 0.124 0.000 1.043 244 A HN 0.684 nan 8.150 nan 0.000 0.488 245 R N 1.446 122.047 120.500 0.168 0.000 2.537 245 R HA 0.122 4.466 4.340 0.006 0.000 0.280 245 R C -0.120 176.263 176.300 0.138 0.000 1.058 245 R CA 0.183 56.389 56.100 0.177 0.000 1.057 245 R CB 0.259 30.670 30.300 0.185 0.000 0.973 245 R HN 0.848 nan 8.270 nan 0.000 0.438 246 Q N 1.641 121.518 119.800 0.127 0.000 2.312 246 Q HA 0.021 4.365 4.340 0.006 0.000 0.236 246 Q C -0.625 175.436 176.000 0.101 0.000 0.965 246 Q CA -0.420 55.433 55.803 0.083 0.000 0.894 246 Q CB 0.872 29.632 28.738 0.037 0.000 1.225 246 Q HN 0.554 nan 8.270 nan 0.000 0.478 247 D N 0.602 121.043 120.400 0.069 0.000 2.390 247 D HA -0.049 4.595 4.640 0.006 0.000 0.249 247 D C -0.057 176.295 176.300 0.088 0.000 1.144 247 D CA 0.312 54.364 54.000 0.086 0.000 0.880 247 D CB 0.556 41.384 40.800 0.047 0.000 1.182 247 D HN 0.474 nan 8.370 nan 0.000 0.451 248 F N 2.003 121.930 119.950 -0.039 0.000 2.293 248 F HA -0.186 4.345 4.527 0.007 0.000 0.300 248 F C 2.534 178.280 175.800 -0.090 0.000 1.086 248 F CA 1.263 59.219 58.000 -0.072 0.000 1.375 248 F CB 0.260 39.213 39.000 -0.078 0.000 1.045 248 F HN 0.444 nan 8.300 nan 0.000 0.516 249 S N -0.740 114.995 115.700 0.058 0.000 2.474 249 S HA -0.192 4.282 4.470 0.006 0.000 0.235 249 S C 1.906 176.456 174.600 -0.083 0.000 0.997 249 S CA 0.809 59.001 58.200 -0.014 0.000 0.949 249 S CB -0.431 62.775 63.200 0.010 0.000 0.766 249 S HN 0.440 nan 8.310 nan 0.000 0.517 250 K N 0.761 121.104 120.400 -0.095 0.000 2.305 250 K HA 0.148 4.472 4.320 0.006 0.000 0.199 250 K C 1.500 177.983 176.600 -0.196 0.000 1.047 250 K CA 0.569 56.785 56.287 -0.118 0.000 0.976 250 K CB 0.041 32.492 32.500 -0.082 0.000 0.765 250 K HN 0.331 nan 8.250 nan 0.000 0.474 251 V N 0.658 120.390 119.914 -0.304 0.000 2.446 251 V HA -0.092 4.032 4.120 0.006 0.000 0.244 251 V C 1.332 177.165 176.094 -0.436 0.000 1.039 251 V CA 1.196 63.239 62.300 -0.429 0.000 1.045 251 V CB 0.882 32.302 31.823 -0.672 0.000 0.681 251 V HN 0.273 nan 8.190 nan 0.000 0.459 252 V N -3.590 116.063 119.914 -0.435 0.000 2.727 252 V HA 0.422 4.546 4.120 0.006 0.000 0.336 252 V C -1.568 174.379 176.094 -0.246 0.000 1.228 252 V CA -1.376 60.703 62.300 -0.369 0.000 1.270 252 V CB 0.048 31.592 31.823 -0.465 0.000 1.486 252 V HN 0.234 nan 8.190 nan 0.000 0.638 253 P HA -0.193 nan 4.420 nan 0.000 0.216 253 P C -0.947 176.291 177.300 -0.102 0.000 1.151 253 P CA 3.034 66.058 63.100 -0.127 0.000 0.953 253 P CB -1.372 30.263 31.700 -0.108 0.000 0.789 254 P HA -0.132 nan 4.420 nan 0.000 0.218 254 P C 0.737 178.006 177.300 -0.053 0.000 1.146 254 P CA 0.851 63.911 63.100 -0.067 0.000 0.820 254 P CB -0.327 31.333 31.700 -0.067 0.000 0.778 255 L N 1.886 123.056 121.223 -0.087 0.000 2.453 255 L HA 0.086 4.430 4.340 0.006 0.000 0.272 255 L C 0.409 177.267 176.870 -0.020 0.000 1.182 255 L CA -0.308 54.491 54.840 -0.068 0.000 0.858 255 L CB -0.153 41.794 42.059 -0.188 0.000 1.120 255 L HN -0.089 nan 8.230 nan 0.000 0.474 256 D N 1.704 122.131 120.400 0.046 0.000 2.377 256 D HA 0.051 4.694 4.640 0.006 0.000 0.245 256 D C 0.737 177.069 176.300 0.053 0.000 1.196 256 D CA -0.271 53.767 54.000 0.063 0.000 0.962 256 D CB 0.481 41.346 40.800 0.109 0.000 1.127 256 D HN 0.586 nan 8.370 nan 0.000 0.471 257 E N -0.458 119.776 120.200 0.056 0.000 2.153 257 E HA -0.188 4.166 4.350 0.006 0.000 0.194 257 E C 1.051 177.690 176.600 0.067 0.000 0.988 257 E CA 1.333 57.761 56.400 0.047 0.000 0.811 257 E CB -0.206 29.520 29.700 0.043 0.000 0.746 257 E HN 0.471 nan 8.360 nan 0.000 0.466 258 D N -0.972 119.509 120.400 0.134 0.000 2.097 258 D HA -0.080 4.564 4.640 0.006 0.000 0.197 258 D C 1.828 178.147 176.300 0.032 0.000 0.984 258 D CA 1.421 55.563 54.000 0.237 0.000 0.826 258 D CB -0.687 40.334 40.800 0.368 0.000 0.973 258 D HN 0.352 nan 8.370 nan 0.000 0.460 259 G N 0.937 109.638 108.800 -0.166 0.000 2.459 259 G HA2 -0.292 3.672 3.960 0.006 0.000 0.217 259 G HA3 -0.292 3.672 3.960 0.006 0.000 0.217 259 G C 1.720 176.403 174.900 -0.362 0.000 1.183 259 G CA 0.533 45.188 45.100 -0.743 0.000 0.776 259 G HN 0.226 nan 8.290 nan 0.000 0.552 260 R N 0.131 120.534 120.500 -0.162 0.000 2.081 260 R HA -0.048 4.296 4.340 0.006 0.000 0.235 260 R C 2.920 179.160 176.300 -0.101 0.000 1.131 260 R CA 1.315 57.401 56.100 -0.022 0.000 0.960 260 R CB -0.575 29.776 30.300 0.086 0.000 0.856 260 R HN 0.409 nan 8.270 nan 0.000 0.436 261 S N 1.119 116.760 115.700 -0.100 0.000 2.353 261 S HA -0.154 4.319 4.470 0.006 0.000 0.222 261 S C 1.922 176.423 174.600 -0.165 0.000 1.035 261 S CA 1.311 59.462 58.200 -0.083 0.000 1.025 261 S CB -0.218 63.049 63.200 0.112 0.000 0.902 261 S HN 0.238 nan 8.310 nan 0.000 0.440 262 L N 1.469 122.468 121.223 -0.374 0.000 2.017 262 L HA 0.027 4.371 4.340 0.006 0.000 0.208 262 L C 2.195 178.922 176.870 -0.238 0.000 1.073 262 L CA 1.852 56.358 54.840 -0.557 0.000 0.745 262 L CB -1.030 40.481 42.059 -0.913 0.000 0.894 262 L HN 0.450 nan 8.230 nan 0.000 0.432 263 L N -0.252 120.895 121.223 -0.127 0.000 2.013 263 L HA -0.238 4.105 4.340 0.006 0.000 0.212 263 L C 2.815 179.615 176.870 -0.117 0.000 1.073 263 L CA 2.339 57.165 54.840 -0.024 0.000 0.753 263 L CB -1.091 40.947 42.059 -0.035 0.000 0.890 263 L HN 0.657 nan 8.230 nan 0.000 0.432 264 S N -1.470 114.040 115.700 -0.317 0.000 2.383 264 S HA -0.274 4.200 4.470 0.006 0.000 0.229 264 S C 1.842 176.053 174.600 -0.649 0.000 1.030 264 S CA 1.424 59.238 58.200 -0.643 0.000 1.002 264 S CB -0.718 61.898 63.200 -0.974 0.000 0.829 264 S HN 0.720 nan 8.310 nan 0.000 0.467 265 Q N 0.150 119.666 119.800 -0.475 0.000 2.245 265 Q HA 0.193 4.536 4.340 0.006 0.000 0.201 265 Q C 2.116 177.990 176.000 -0.211 0.000 0.955 265 Q CA 1.052 56.600 55.803 -0.426 0.000 0.870 265 Q CB -0.289 28.394 28.738 -0.092 0.000 0.945 265 Q HN 0.642 nan 8.270 nan 0.000 0.461 266 M N -0.134 119.376 119.600 -0.151 0.000 2.419 266 M HA -0.020 4.464 4.480 0.006 0.000 0.264 266 M C 1.129 177.382 176.300 -0.079 0.000 1.082 266 M CA 0.962 56.231 55.300 -0.051 0.000 1.119 266 M CB 0.386 32.973 32.600 -0.022 0.000 1.398 266 M HN 0.117 nan 8.290 nan 0.000 0.453 267 L N -1.246 119.853 121.223 -0.208 0.000 2.818 267 L HA 0.203 4.547 4.340 0.006 0.000 0.243 267 L C -0.101 176.736 176.870 -0.055 0.000 1.185 267 L CA -0.372 54.292 54.840 -0.293 0.000 0.988 267 L CB -0.496 41.317 42.059 -0.409 0.000 1.292 267 L HN 0.200 nan 8.230 nan 0.000 0.519 268 H N -1.293 117.791 119.070 0.022 0.000 2.928 268 H HA -0.050 4.510 4.556 0.006 0.000 0.338 268 H C 0.628 175.962 175.328 0.009 0.000 1.047 268 H CA 0.205 56.255 56.048 0.003 0.000 1.435 268 H CB 0.879 30.637 29.762 -0.007 0.000 1.428 268 H HN 0.076 nan 8.280 nan 0.000 0.590 269 Y N 0.814 121.183 120.300 0.114 0.000 2.097 269 Y HA -0.236 4.317 4.550 0.006 0.000 0.282 269 Y C 1.546 176.830 175.900 -1.028 0.000 1.152 269 Y CA 0.963 58.874 58.100 -0.314 0.000 1.136 269 Y CB 0.181 38.576 38.460 -0.108 0.000 0.975 269 Y HN 0.647 nan 8.280 nan 0.000 0.498 270 D N 0.517 120.542 120.400 -0.625 0.000 2.363 270 D HA 0.009 4.653 4.640 0.006 0.000 0.263 270 D C -1.988 174.103 176.300 -0.349 0.000 1.258 270 D CA -1.864 51.672 54.000 -0.772 0.000 0.907 270 D CB 1.120 41.748 40.800 -0.287 0.000 1.107 270 D HN 0.046 nan 8.370 nan 0.000 0.495 271 P HA -0.097 nan 4.420 nan 0.000 0.221 271 P C 0.709 178.014 177.300 0.008 0.000 1.145 271 P CA 0.788 63.853 63.100 -0.058 0.000 0.795 271 P CB 0.301 32.021 31.700 0.034 0.000 0.775 272 N N -1.073 117.629 118.700 0.004 0.000 2.422 272 N HA -0.015 4.728 4.740 0.006 0.000 0.181 272 N C 1.281 176.800 175.510 0.015 0.000 1.080 272 N CA 0.659 53.726 53.050 0.029 0.000 0.893 272 N CB 0.132 38.647 38.487 0.046 0.000 0.973 272 N HN 0.057 nan 8.380 nan 0.000 0.456 273 K N 0.745 121.134 120.400 -0.017 0.000 2.334 273 K HA 0.151 4.475 4.320 0.006 0.000 0.195 273 K C 0.607 177.263 176.600 0.093 0.000 1.045 273 K CA -0.035 56.230 56.287 -0.036 0.000 1.004 273 K CB 0.144 32.519 32.500 -0.209 0.000 0.837 273 K HN 0.032 nan 8.250 nan 0.000 0.510 274 R N 1.268 121.841 120.500 0.123 0.000 2.585 274 R HA 0.033 4.376 4.340 0.006 0.000 0.275 274 R C 0.005 176.396 176.300 0.152 0.000 1.018 274 R CA 0.036 56.248 56.100 0.187 0.000 1.072 274 R CB 0.043 30.432 30.300 0.149 0.000 0.953 274 R HN 0.135 nan 8.270 nan 0.000 0.419 275 I N 3.194 123.855 120.570 0.152 0.000 2.754 275 I HA -0.056 4.118 4.170 0.006 0.000 0.285 275 I C 0.396 176.586 176.117 0.122 0.000 1.166 275 I CA 0.397 61.775 61.300 0.130 0.000 1.417 275 I CB 0.822 38.894 38.000 0.121 0.000 1.382 275 I HN 0.828 nan 8.210 nan 0.000 0.588 276 S N 5.686 121.455 115.700 0.115 0.000 2.645 276 S HA 0.417 4.891 4.470 0.006 0.000 0.266 276 S C 0.997 175.672 174.600 0.125 0.000 1.258 276 S CA -0.152 58.120 58.200 0.121 0.000 0.990 276 S CB 1.606 64.867 63.200 0.102 0.000 0.967 276 S HN 0.814 nan 8.310 nan 0.000 0.556 277 A N 1.474 124.379 122.820 0.142 0.000 1.873 277 A HA -0.065 4.258 4.320 0.006 0.000 0.215 277 A C 2.166 179.770 177.584 0.034 0.000 1.186 277 A CA 1.714 53.795 52.037 0.074 0.000 0.616 277 A CB -1.059 17.962 19.000 0.035 0.000 0.823 277 A HN 0.967 nan 8.150 nan 0.000 0.442 278 K N -0.204 120.224 120.400 0.048 0.000 2.020 278 K HA -0.180 4.144 4.320 0.006 0.000 0.212 278 K C 2.122 178.760 176.600 0.064 0.000 1.050 278 K CA 1.591 57.899 56.287 0.036 0.000 0.929 278 K CB -0.386 32.140 32.500 0.044 0.000 0.714 278 K HN 0.353 nan 8.250 nan 0.000 0.443 279 A N 0.790 123.664 122.820 0.090 0.000 1.972 279 A HA -0.059 4.265 4.320 0.006 0.000 0.219 279 A C 2.276 179.963 177.584 0.172 0.000 1.169 279 A CA 1.763 53.871 52.037 0.119 0.000 0.635 279 A CB -0.644 18.425 19.000 0.116 0.000 0.810 279 A HN 0.528 nan 8.150 nan 0.000 0.446 280 A N -0.212 122.710 122.820 0.169 0.000 1.969 280 A HA 0.015 4.338 4.320 0.006 0.000 0.218 280 A C 2.045 179.838 177.584 0.348 0.000 1.169 280 A CA 1.294 53.482 52.037 0.252 0.000 0.635 280 A CB -0.552 18.559 19.000 0.185 0.000 0.810 280 A HN 0.471 nan 8.150 nan 0.000 0.445 281 L N -0.980 120.331 121.223 0.147 0.000 2.265 281 L HA -0.154 4.190 4.340 0.006 0.000 0.215 281 L C 2.584 179.640 176.870 0.309 0.000 1.117 281 L CA 0.867 55.748 54.840 0.068 0.000 0.782 281 L CB -0.284 41.694 42.059 -0.136 0.000 0.914 281 L HN 0.434 nan 8.230 nan 0.000 0.441 282 A N -2.371 120.619 122.820 0.283 0.000 2.275 282 A HA -0.020 4.304 4.320 0.006 0.000 0.212 282 A C 0.874 178.636 177.584 0.297 0.000 1.201 282 A CA -0.197 51.993 52.037 0.256 0.000 0.843 282 A CB -0.544 18.551 19.000 0.159 0.000 0.873 282 A HN 0.293 nan 8.150 nan 0.000 0.492 283 H N 0.699 119.968 119.070 0.332 0.000 2.815 283 H HA 0.098 4.658 4.556 0.007 0.000 0.350 283 H C -1.746 173.714 175.328 0.219 0.000 1.080 283 H CA -1.122 55.077 56.048 0.253 0.000 1.433 283 H CB 1.180 31.089 29.762 0.246 0.000 1.432 283 H HN -0.001 nan 8.280 nan 0.000 0.592 284 P HA -0.183 nan 4.420 nan 0.000 0.217 284 P C 1.482 178.882 177.300 0.168 0.000 1.148 284 P CA 1.134 64.240 63.100 0.010 0.000 0.828 284 P CB -0.260 31.367 31.700 -0.121 0.000 0.783 285 F N -1.034 119.030 119.950 0.190 0.000 2.192 285 F HA -0.197 4.333 4.527 0.006 0.000 0.301 285 F C 1.216 176.838 175.800 -0.297 0.000 1.079 285 F CA 1.191 59.110 58.000 -0.135 0.000 1.303 285 F CB -0.218 38.531 39.000 -0.418 0.000 1.024 285 F HN -0.180 nan 8.300 nan 0.000 0.494 286 F N -0.212 119.813 119.950 0.124 0.000 2.660 286 F HA 0.119 4.650 4.527 0.006 0.000 0.302 286 F C 1.897 177.612 175.800 -0.141 0.000 1.103 286 F CA -0.079 57.873 58.000 -0.080 0.000 1.340 286 F CB -0.740 38.320 39.000 0.100 0.000 1.048 286 F HN -0.044 nan 8.300 nan 0.000 0.551 287 Q N 1.192 121.009 119.800 0.028 0.000 2.124 287 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 287 Q C 1.264 177.226 176.000 -0.064 0.000 0.977 287 Q CA 1.813 57.614 55.803 -0.003 0.000 0.850 287 Q CB -0.192 28.544 28.738 -0.003 0.000 0.901 287 Q HN 0.408 nan 8.270 nan 0.000 0.429 288 D N -1.364 118.968 120.400 -0.113 0.000 2.463 288 D HA 0.042 4.686 4.640 0.006 0.000 0.224 288 D C -0.131 176.070 176.300 -0.165 0.000 1.174 288 D CA -0.343 53.581 54.000 -0.126 0.000 0.829 288 D CB -0.439 40.291 40.800 -0.118 0.000 0.993 288 D HN 0.052 nan 8.370 nan 0.000 0.497 289 V N 1.378 121.173 119.914 -0.199 0.000 2.763 289 V HA 0.359 4.483 4.120 0.006 0.000 0.306 289 V C 0.402 176.362 176.094 -0.223 0.000 1.059 289 V CA 0.911 63.062 62.300 -0.247 0.000 1.138 289 V CB 0.766 32.329 31.823 -0.434 0.000 0.940 289 V HN 0.631 nan 8.190 nan 0.000 0.489 290 T N 3.145 117.596 114.554 -0.172 0.000 2.716 290 T HA 0.488 4.842 4.350 0.006 0.000 0.286 290 T C -0.641 174.001 174.700 -0.096 0.000 1.052 290 T CA -0.885 61.141 62.100 -0.123 0.000 1.024 290 T CB 1.601 70.414 68.868 -0.093 0.000 1.349 290 T HN 0.634 nan 8.240 nan 0.000 0.525 291 K N 1.874 122.236 120.400 -0.064 0.000 2.562 291 K HA 0.463 4.787 4.320 0.006 0.000 0.206 291 K C -2.598 173.975 176.600 -0.045 0.000 1.033 291 K CA -1.694 54.568 56.287 -0.042 0.000 1.029 291 K CB 0.290 32.783 32.500 -0.013 0.000 1.393 291 K HN 0.398 nan 8.250 nan 0.000 0.539 292 P HA 0.021 nan 4.420 nan 0.000 0.274 292 P C -0.832 176.438 177.300 -0.049 0.000 1.256 292 P CA -0.723 62.344 63.100 -0.056 0.000 0.795 292 P CB 0.682 32.340 31.700 -0.069 0.000 1.038 293 V N -2.073 117.826 119.914 -0.025 0.000 2.483 293 V HA 0.651 4.774 4.120 0.006 0.000 0.295 293 V C -2.258 173.836 176.094 -0.000 0.000 1.035 293 V CA -2.057 60.233 62.300 -0.017 0.000 0.896 293 V CB 0.803 32.622 31.823 -0.007 0.000 0.986 293 V HN 0.469 nan 8.190 nan 0.000 0.447 294 P HA 0.321 nan 4.420 nan 0.000 0.278 294 P C -1.184 176.167 177.300 0.086 0.000 1.258 294 P CA -0.184 62.934 63.100 0.030 0.000 0.811 294 P CB 0.658 32.242 31.700 -0.193 0.000 1.063 295 H N 0.842 119.993 119.070 0.136 0.000 2.690 295 H HA 0.407 4.966 4.556 0.006 0.000 0.289 295 H C -0.512 174.919 175.328 0.173 0.000 1.089 295 H CA -0.263 55.858 56.048 0.121 0.000 1.299 295 H CB -0.438 29.392 29.762 0.113 0.000 1.405 295 H HN 0.174 nan 8.280 nan 0.000 0.463 296 L N 5.839 126.984 121.223 -0.131 0.000 2.295 296 L HA 0.462 4.805 4.340 0.006 0.000 0.285 296 L C 0.160 176.983 176.870 -0.077 0.000 1.035 296 L CA -0.701 54.121 54.840 -0.029 0.000 0.806 296 L CB 1.495 43.500 42.059 -0.090 0.000 1.214 296 L HN 0.585 nan 8.230 nan 0.000 0.426 297 R N 4.221 124.764 120.500 0.073 0.000 2.204 297 R HA 0.532 4.876 4.340 0.006 0.000 0.341 297 R C -0.628 175.710 176.300 0.064 0.000 1.035 297 R CA -0.288 55.853 56.100 0.069 0.000 0.887 297 R CB 0.735 31.112 30.300 0.128 0.000 1.114 297 R HN 0.505 nan 8.270 nan 0.000 0.473 298 L N 0.000 121.245 121.223 0.037 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.883 54.840 0.072 0.000 0.813 298 L CB 0.000 42.093 42.059 0.056 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502