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 1y1a_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKELLAEYQD LTFLTKQEIL LAHRRFCELL PQEQRSVESS LRAQVPFEQI DATA SEQUENCE LSLPELKANP FKERICRVFS TSPAKDSLSF EDFLDLLSVF SDTATPDIKS DATA SEQUENCE HYAFRIFDFD DDGTLNREDL SRLVNCLTGE GEDTRLSASE MKQLIDNILE DATA SEQUENCE ESDIDRDGTI NLSEFQHVIS RSPDFASSFK IVL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.586 174.600 -0.024 0.000 1.055 9 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 9 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 10 K N 1.640 122.035 120.400 -0.009 0.000 2.057 10 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 10 K C 1.444 178.050 176.600 0.010 0.000 1.049 10 K CA 1.838 58.126 56.287 0.002 0.000 0.931 10 K CB -0.049 32.455 32.500 0.008 0.000 0.714 10 K HN 0.138 nan 8.250 nan 0.000 0.440 11 E N 0.952 121.156 120.200 0.007 0.000 2.072 11 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 11 E C 1.931 178.535 176.600 0.006 0.000 0.985 11 E CA 1.054 57.457 56.400 0.006 0.000 0.801 11 E CB -0.122 29.579 29.700 0.001 0.000 0.750 11 E HN 0.277 nan 8.360 nan 0.000 0.452 12 L N -0.037 121.193 121.223 0.012 0.000 2.017 12 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 12 L C 2.316 179.252 176.870 0.111 0.000 1.073 12 L CA 1.065 55.927 54.840 0.037 0.000 0.745 12 L CB -0.467 41.611 42.059 0.031 0.000 0.894 12 L HN 0.169 nan 8.230 nan 0.000 0.432 13 L N -0.521 120.756 121.223 0.089 0.000 2.141 13 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 13 L C 2.859 179.833 176.870 0.174 0.000 1.094 13 L CA 0.854 55.794 54.840 0.166 0.000 0.763 13 L CB -0.719 41.355 42.059 0.025 0.000 0.908 13 L HN 0.237 nan 8.230 nan 0.000 0.437 14 A N 0.070 122.936 122.820 0.078 0.000 1.978 14 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 14 A C 2.151 179.743 177.584 0.015 0.000 1.170 14 A CA 1.630 53.697 52.037 0.050 0.000 0.636 14 A CB -0.397 18.620 19.000 0.029 0.000 0.810 14 A HN 0.453 nan 8.150 nan 0.000 0.448 15 E N -1.298 118.874 120.200 -0.047 0.000 2.085 15 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 15 E C 1.728 178.176 176.600 -0.254 0.000 0.994 15 E CA 1.681 57.969 56.400 -0.187 0.000 0.801 15 E CB -0.337 29.171 29.700 -0.321 0.000 0.743 15 E HN 0.830 nan 8.360 nan 0.000 0.453 16 Y N 0.831 121.121 120.300 -0.017 0.000 2.352 16 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 16 Y C 2.483 178.315 175.900 -0.113 0.000 1.136 16 Y CA 1.186 59.255 58.100 -0.051 0.000 1.227 16 Y CB -0.233 38.250 38.460 0.039 0.000 0.991 16 Y HN 0.080 nan 8.280 nan 0.000 0.545 17 Q N 0.248 120.082 119.800 0.057 0.000 2.079 17 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 17 Q C 1.196 177.120 176.000 -0.126 0.000 0.974 17 Q CA 1.723 57.528 55.803 0.004 0.000 0.840 17 Q CB 0.044 28.821 28.738 0.065 0.000 0.898 17 Q HN 0.433 nan 8.270 nan 0.000 0.430 18 D N -0.015 120.312 120.400 -0.123 0.000 2.277 18 D HA -0.095 4.544 4.640 -0.000 0.000 0.208 18 D C 1.579 177.585 176.300 -0.489 0.000 0.962 18 D CA 0.434 54.306 54.000 -0.214 0.000 0.865 18 D CB 0.230 41.001 40.800 -0.049 0.000 0.939 18 D HN 0.221 nan 8.370 nan 0.000 0.510 19 L N 0.562 121.538 121.223 -0.412 0.000 2.270 19 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 19 L C 2.145 178.642 176.870 -0.622 0.000 1.104 19 L CA 1.379 55.953 54.840 -0.443 0.000 0.804 19 L CB -0.441 41.462 42.059 -0.261 0.000 0.937 19 L HN 0.088 nan 8.230 nan 0.000 0.450 20 T N -7.067 107.133 114.554 -0.591 0.000 2.975 20 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 20 T C 0.482 174.941 174.700 -0.402 0.000 1.003 20 T CA -0.146 61.671 62.100 -0.471 0.000 0.932 20 T CB -0.027 68.715 68.868 -0.210 0.000 1.087 20 T HN -0.048 nan 8.240 nan 0.000 0.512 21 F N 0.511 120.315 119.950 -0.243 0.000 3.074 21 F HA -0.127 4.400 4.527 -0.000 0.000 0.289 21 F C 0.106 175.848 175.800 -0.095 0.000 0.863 21 F CA -0.517 57.317 58.000 -0.277 0.000 1.121 21 F CB -2.588 36.289 39.000 -0.205 0.000 1.169 21 F HN 0.312 nan 8.300 nan 0.000 0.570 22 L N -0.385 120.858 121.223 0.035 0.000 2.358 22 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 22 L C 1.123 178.021 176.870 0.046 0.000 1.032 22 L CA -0.509 54.352 54.840 0.036 0.000 0.805 22 L CB 1.535 43.589 42.059 -0.008 0.000 1.253 22 L HN 0.257 nan 8.230 nan 0.000 0.452 23 T N -2.619 111.954 114.554 0.031 0.000 2.849 23 T HA 0.163 4.513 4.350 -0.000 0.000 0.284 23 T C 0.919 175.630 174.700 0.017 0.000 1.004 23 T CA -0.666 61.439 62.100 0.008 0.000 1.021 23 T CB 0.964 69.827 68.868 -0.008 0.000 1.013 23 T HN 0.755 nan 8.240 nan 0.000 0.527 24 K N 0.586 120.989 120.400 0.005 0.000 2.147 24 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 24 K C 1.941 178.564 176.600 0.037 0.000 1.049 24 K CA 1.138 57.441 56.287 0.026 0.000 0.936 24 K CB -0.311 32.197 32.500 0.014 0.000 0.722 24 K HN 0.469 nan 8.250 nan 0.000 0.446 25 Q N 1.509 121.324 119.800 0.025 0.000 2.084 25 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 25 Q C 1.872 177.901 176.000 0.048 0.000 0.978 25 Q CA 1.924 57.747 55.803 0.034 0.000 0.844 25 Q CB -0.115 28.636 28.738 0.022 0.000 0.898 25 Q HN 0.516 nan 8.270 nan 0.000 0.426 26 E N -0.022 120.201 120.200 0.039 0.000 2.077 26 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 26 E C 1.906 178.547 176.600 0.068 0.000 0.989 26 E CA 0.963 57.387 56.400 0.039 0.000 0.800 26 E CB -0.158 29.552 29.700 0.016 0.000 0.746 26 E HN 0.343 nan 8.360 nan 0.000 0.452 27 I N 0.579 121.198 120.570 0.082 0.000 2.394 27 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 27 I C 2.140 178.398 176.117 0.235 0.000 1.136 27 I CA 0.398 61.788 61.300 0.150 0.000 1.425 27 I CB -0.023 38.063 38.000 0.144 0.000 1.079 27 I HN 0.135 nan 8.210 nan 0.000 0.425 28 L N 0.350 121.668 121.223 0.158 0.000 2.027 28 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 28 L C 2.349 179.334 176.870 0.191 0.000 1.074 28 L CA 1.814 56.751 54.840 0.161 0.000 0.745 28 L CB -0.738 41.380 42.059 0.098 0.000 0.898 28 L HN 0.147 nan 8.230 nan 0.000 0.433 29 L N -1.208 120.104 121.223 0.149 0.000 2.042 29 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 29 L C 2.588 179.582 176.870 0.207 0.000 1.076 29 L CA 1.340 56.264 54.840 0.140 0.000 0.749 29 L CB -0.803 41.314 42.059 0.095 0.000 0.893 29 L HN 0.300 nan 8.230 nan 0.000 0.432 30 A N -1.288 121.685 122.820 0.255 0.000 1.930 30 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 30 A C 2.270 180.232 177.584 0.630 0.000 1.175 30 A CA 1.519 53.799 52.037 0.405 0.000 0.627 30 A CB -0.908 18.241 19.000 0.249 0.000 0.815 30 A HN 0.515 nan 8.150 nan 0.000 0.443 31 H N -0.203 119.120 119.070 0.421 0.000 2.353 31 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 31 H C 2.303 177.708 175.328 0.129 0.000 1.090 31 H CA 1.703 57.838 56.048 0.145 0.000 1.327 31 H CB 0.040 29.740 29.762 -0.103 0.000 1.383 31 H HN 0.458 nan 8.280 nan 0.000 0.508 32 R N 0.096 120.643 120.500 0.077 0.000 2.081 32 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 32 R C 2.775 179.081 176.300 0.009 0.000 1.131 32 R CA 1.276 57.372 56.100 -0.007 0.000 0.960 32 R CB -0.037 30.299 30.300 0.060 0.000 0.856 32 R HN 0.343 nan 8.270 nan 0.000 0.436 33 R N -0.477 120.104 120.500 0.136 0.000 2.075 33 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 33 R C 2.113 178.434 176.300 0.035 0.000 1.126 33 R CA 1.414 57.604 56.100 0.150 0.000 0.963 33 R CB -0.421 30.075 30.300 0.327 0.000 0.858 33 R HN 0.164 nan 8.270 nan 0.000 0.435 34 F N 1.130 120.996 119.950 -0.139 0.000 2.095 34 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 34 F C 2.259 177.846 175.800 -0.355 0.000 1.104 34 F CA 1.312 59.041 58.000 -0.451 0.000 1.232 34 F CB -0.409 38.435 39.000 -0.260 0.000 0.987 34 F HN -0.009 nan 8.300 nan 0.000 0.475 35 C N 0.059 119.208 119.300 -0.252 0.000 2.413 35 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 35 C C 2.566 177.400 174.990 -0.261 0.000 1.248 35 C CA 1.296 60.130 59.018 -0.306 0.000 1.742 35 C CB -1.132 26.420 27.740 -0.314 0.000 2.017 35 C HN 0.442 nan 8.230 nan 0.000 0.481 36 E N 0.415 120.498 120.200 -0.195 0.000 2.409 36 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 36 E C 1.653 178.147 176.600 -0.178 0.000 1.024 36 E CA 0.679 56.991 56.400 -0.146 0.000 0.861 36 E CB -0.214 29.435 29.700 -0.085 0.000 0.788 36 E HN 0.623 nan 8.360 nan 0.000 0.521 37 L N -0.649 120.406 121.223 -0.280 0.000 2.616 37 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 37 L C 0.567 177.234 176.870 -0.338 0.000 1.110 37 L CA -0.178 54.482 54.840 -0.299 0.000 0.884 37 L CB 0.176 42.007 42.059 -0.380 0.000 1.115 37 L HN 0.013 nan 8.230 nan 0.000 0.481 38 L N 0.144 121.146 121.223 -0.369 0.000 2.440 38 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 38 L C -2.000 174.756 176.870 -0.190 0.000 1.072 38 L CA -1.864 52.787 54.840 -0.314 0.000 0.798 38 L CB 0.465 42.316 42.059 -0.348 0.000 1.307 38 L HN -0.168 nan 8.230 nan 0.000 0.475 39 P HA 0.133 nan 4.420 nan 0.000 0.280 39 P C -0.457 176.792 177.300 -0.086 0.000 1.244 39 P CA -0.399 62.642 63.100 -0.099 0.000 0.784 39 P CB 1.273 32.925 31.700 -0.079 0.000 0.913 40 Q N 1.875 121.632 119.800 -0.071 0.000 2.124 40 Q HA -0.236 4.104 4.340 -0.000 0.000 0.215 40 Q C 0.437 176.407 176.000 -0.049 0.000 1.015 40 Q CA 1.915 57.683 55.803 -0.058 0.000 0.890 40 Q CB -0.412 28.299 28.738 -0.045 0.000 0.966 40 Q HN 0.645 nan 8.270 nan 0.000 0.412 41 E N 0.322 120.497 120.200 -0.042 0.000 2.594 41 E HA -0.027 4.323 4.350 -0.000 0.000 0.300 41 E C 0.381 176.962 176.600 -0.032 0.000 1.568 41 E CA -0.010 56.371 56.400 -0.031 0.000 1.811 41 E CB 0.256 29.941 29.700 -0.025 0.000 1.458 41 E HN 0.209 nan 8.360 nan 0.000 0.470 42 Q N -0.323 119.452 119.800 -0.042 0.000 1.977 42 Q HA 0.117 4.457 4.340 -0.000 0.000 0.214 42 Q C 1.151 177.128 176.000 -0.038 0.000 0.740 42 Q CA 0.050 55.829 55.803 -0.040 0.000 0.893 42 Q CB 0.377 29.076 28.738 -0.065 0.000 1.203 42 Q HN 0.006 nan 8.270 nan 0.000 0.436 43 R N 0.425 120.897 120.500 -0.048 0.000 2.200 43 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 43 R C 0.438 176.736 176.300 -0.003 0.000 1.127 43 R CA 0.968 57.039 56.100 -0.047 0.000 0.989 43 R CB -0.552 29.719 30.300 -0.047 0.000 0.869 43 R HN 0.162 nan 8.270 nan 0.000 0.459 44 S N 0.121 115.826 115.700 0.007 0.000 2.673 44 S HA -0.048 4.422 4.470 -0.000 0.000 0.308 44 S C 1.685 176.316 174.600 0.051 0.000 1.246 44 S CA -0.341 57.874 58.200 0.025 0.000 1.077 44 S CB 0.344 63.553 63.200 0.016 0.000 0.814 44 S HN 0.053 nan 8.310 nan 0.000 0.503 45 V N 5.375 125.329 119.914 0.066 0.000 2.223 45 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 45 V C 2.511 178.628 176.094 0.039 0.000 1.061 45 V CA 2.697 65.040 62.300 0.071 0.000 1.035 45 V CB -1.224 30.600 31.823 0.001 0.000 0.653 45 V HN 1.032 nan 8.190 nan 0.000 0.454 46 E N -0.432 119.782 120.200 0.023 0.000 2.153 46 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 46 E C 2.334 178.960 176.600 0.044 0.000 0.988 46 E CA 1.412 57.828 56.400 0.028 0.000 0.811 46 E CB -0.226 29.488 29.700 0.022 0.000 0.746 46 E HN 0.561 nan 8.360 nan 0.000 0.466 47 S N -0.185 115.540 115.700 0.042 0.000 2.357 47 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 47 S C 2.120 176.757 174.600 0.062 0.000 1.031 47 S CA 1.574 59.800 58.200 0.043 0.000 0.982 47 S CB -0.459 62.757 63.200 0.026 0.000 0.853 47 S HN 0.503 nan 8.310 nan 0.000 0.458 48 S N 2.127 117.870 115.700 0.072 0.000 2.370 48 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 48 S C 1.807 176.503 174.600 0.160 0.000 1.033 48 S CA 1.352 59.617 58.200 0.108 0.000 1.011 48 S CB -1.086 62.174 63.200 0.100 0.000 0.852 48 S HN 0.579 nan 8.310 nan 0.000 0.457 49 L N 0.459 121.730 121.223 0.080 0.000 2.642 49 L HA 0.095 4.435 4.340 -0.000 0.000 0.236 49 L C 2.490 179.444 176.870 0.141 0.000 1.169 49 L CA 0.717 55.579 54.840 0.036 0.000 0.851 49 L CB -0.452 41.639 42.059 0.053 0.000 0.968 49 L HN 0.335 nan 8.230 nan 0.000 0.453 50 R N -0.703 119.882 120.500 0.140 0.000 2.446 50 R HA 0.307 4.647 4.340 -0.000 0.000 0.254 50 R C 0.715 177.102 176.300 0.146 0.000 0.918 50 R CA -0.001 56.180 56.100 0.135 0.000 1.069 50 R CB 0.707 31.063 30.300 0.093 0.000 1.194 50 R HN 0.166 nan 8.270 nan 0.000 0.534 51 A N 1.299 124.227 122.820 0.181 0.000 2.272 51 A HA 0.348 4.668 4.320 -0.000 0.000 0.275 51 A C -0.262 177.470 177.584 0.246 0.000 1.096 51 A CA -0.183 51.945 52.037 0.152 0.000 0.822 51 A CB 0.618 19.664 19.000 0.077 0.000 1.088 51 A HN 0.019 nan 8.150 nan 0.000 0.495 52 Q N -0.023 119.855 119.800 0.131 0.000 2.347 52 Q HA 0.468 4.808 4.340 -0.000 0.000 0.271 52 Q C -1.496 174.502 176.000 -0.004 0.000 1.064 52 Q CA -0.741 55.158 55.803 0.159 0.000 0.800 52 Q CB 2.154 30.962 28.738 0.115 0.000 1.304 52 Q HN 0.427 nan 8.270 nan 0.000 0.438 53 V N 4.272 124.173 119.914 -0.022 0.000 2.432 53 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 53 V C -1.908 174.192 176.094 0.009 0.000 1.043 53 V CA -1.542 60.671 62.300 -0.144 0.000 0.925 53 V CB 1.153 32.796 31.823 -0.299 0.000 0.985 53 V HN 0.599 nan 8.190 nan 0.000 0.466 54 P HA 0.086 nan 4.420 nan 0.000 0.269 54 P C 0.671 178.068 177.300 0.163 0.000 1.209 54 P CA -0.136 62.960 63.100 -0.007 0.000 0.776 54 P CB 0.655 32.324 31.700 -0.051 0.000 0.876 55 F N 1.000 120.956 119.950 0.010 0.000 2.236 55 F HA -0.182 4.345 4.527 -0.000 0.000 0.302 55 F C 2.160 177.959 175.800 -0.002 0.000 1.073 55 F CA 1.095 59.106 58.000 0.018 0.000 1.336 55 F CB -1.568 37.449 39.000 0.028 0.000 1.040 55 F HN 0.435 nan 8.300 nan 0.000 0.507 56 E N -0.282 120.022 120.200 0.173 0.000 2.065 56 E HA -0.298 4.052 4.350 -0.000 0.000 0.201 56 E C 2.024 178.653 176.600 0.048 0.000 1.016 56 E CA 1.754 58.201 56.400 0.079 0.000 0.818 56 E CB -0.372 29.346 29.700 0.031 0.000 0.749 56 E HN 0.303 nan 8.360 nan 0.000 0.453 57 Q N -0.031 119.788 119.800 0.031 0.000 2.230 57 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 57 Q C 2.036 178.051 176.000 0.025 0.000 0.963 57 Q CA 0.780 56.583 55.803 -0.000 0.000 0.866 57 Q CB 0.061 28.765 28.738 -0.055 0.000 0.931 57 Q HN 0.306 nan 8.270 nan 0.000 0.452 58 I N -0.351 120.257 120.570 0.064 0.000 2.286 58 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 58 I C 1.957 178.067 176.117 -0.012 0.000 1.104 58 I CA 0.942 62.277 61.300 0.057 0.000 1.397 58 I CB -1.119 36.924 38.000 0.071 0.000 1.072 58 I HN 0.212 nan 8.210 nan 0.000 0.417 59 L N 0.949 122.163 121.223 -0.014 0.000 2.129 59 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 59 L C 2.287 179.129 176.870 -0.047 0.000 1.087 59 L CA 1.709 56.521 54.840 -0.047 0.000 0.757 59 L CB -0.607 41.443 42.059 -0.015 0.000 0.896 59 L HN 0.326 nan 8.230 nan 0.000 0.434 60 S N -1.328 114.358 115.700 -0.023 0.000 2.605 60 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 60 S C 0.541 175.128 174.600 -0.021 0.000 0.958 60 S CA -0.494 57.691 58.200 -0.024 0.000 0.919 60 S CB -0.263 62.929 63.200 -0.014 0.000 0.780 60 S HN 0.046 nan 8.310 nan 0.000 0.507 61 L N 3.020 124.231 121.223 -0.020 0.000 2.499 61 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 61 L C -1.435 175.418 176.870 -0.029 0.000 1.195 61 L CA -1.542 53.296 54.840 -0.004 0.000 0.882 61 L CB 0.308 42.371 42.059 0.006 0.000 1.133 61 L HN 0.003 nan 8.230 nan 0.000 0.483 62 P HA -0.200 nan 4.420 nan 0.000 0.215 62 P C 0.911 178.193 177.300 -0.030 0.000 1.157 62 P CA 1.382 64.473 63.100 -0.015 0.000 0.874 62 P CB 0.057 31.759 31.700 0.003 0.000 0.790 63 E N -0.426 119.757 120.200 -0.029 0.000 2.472 63 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 63 E C 1.535 178.068 176.600 -0.112 0.000 1.046 63 E CA 0.813 57.196 56.400 -0.028 0.000 0.871 63 E CB -0.798 28.912 29.700 0.016 0.000 0.806 63 E HN 0.365 nan 8.360 nan 0.000 0.533 64 L N 0.104 121.222 121.223 -0.176 0.000 2.664 64 L HA 0.182 4.522 4.340 -0.000 0.000 0.233 64 L C 2.381 179.144 176.870 -0.178 0.000 1.113 64 L CA -0.149 54.515 54.840 -0.294 0.000 0.896 64 L CB 0.005 41.853 42.059 -0.351 0.000 1.163 64 L HN 0.005 nan 8.230 nan 0.000 0.497 65 K N 1.754 122.090 120.400 -0.107 0.000 2.034 65 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 65 K C 1.704 178.263 176.600 -0.067 0.000 1.051 65 K CA 1.967 58.209 56.287 -0.074 0.000 0.931 65 K CB -0.023 32.449 32.500 -0.047 0.000 0.715 65 K HN 0.291 nan 8.250 nan 0.000 0.446 66 A N 0.893 123.681 122.820 -0.054 0.000 2.278 66 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 66 A C -0.218 177.345 177.584 -0.036 0.000 1.213 66 A CA -0.163 51.853 52.037 -0.035 0.000 0.840 66 A CB -0.172 18.821 19.000 -0.012 0.000 0.866 66 A HN 0.288 nan 8.150 nan 0.000 0.489 67 N N 1.371 120.029 118.700 -0.070 0.000 2.419 67 N HA 0.352 5.092 4.740 -0.000 0.000 0.277 67 N C -3.044 172.428 175.510 -0.062 0.000 1.006 67 N CA -1.032 51.984 53.050 -0.057 0.000 0.923 67 N CB 1.363 39.761 38.487 -0.149 0.000 1.140 67 N HN 0.052 nan 8.380 nan 0.000 0.488 68 P HA 0.295 nan 4.420 nan 0.000 0.276 68 P C -0.445 176.828 177.300 -0.047 0.000 1.252 68 P CA -0.223 62.771 63.100 -0.177 0.000 0.802 68 P CB 0.367 31.916 31.700 -0.252 0.000 1.035 69 F N -1.982 117.952 119.950 -0.027 0.000 3.043 69 F HA -0.240 4.287 4.527 -0.000 0.000 0.290 69 F C 1.322 177.089 175.800 -0.055 0.000 0.844 69 F CA 0.554 58.541 58.000 -0.023 0.000 1.184 69 F CB -2.349 36.654 39.000 0.005 0.000 1.246 69 F HN 0.356 nan 8.300 nan 0.000 0.536 70 K N -0.028 120.374 120.400 0.003 0.000 2.103 70 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 70 K C 1.598 178.154 176.600 -0.074 0.000 1.048 70 K CA 2.032 58.273 56.287 -0.077 0.000 0.930 70 K CB -0.122 32.313 32.500 -0.109 0.000 0.716 70 K HN 0.390 nan 8.250 nan 0.000 0.444 71 E N 0.729 120.915 120.200 -0.024 0.000 2.110 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 71 E C 1.910 178.497 176.600 -0.022 0.000 0.988 71 E CA 1.088 57.472 56.400 -0.027 0.000 0.804 71 E CB -0.128 29.596 29.700 0.039 0.000 0.745 71 E HN 0.137 nan 8.360 nan 0.000 0.458 72 R N 0.965 121.508 120.500 0.073 0.000 2.075 72 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 72 R C 2.036 178.376 176.300 0.066 0.000 1.126 72 R CA 1.167 57.319 56.100 0.087 0.000 0.963 72 R CB -0.612 29.776 30.300 0.146 0.000 0.858 72 R HN 0.219 nan 8.270 nan 0.000 0.435 73 I N -0.112 120.504 120.570 0.077 0.000 2.151 73 I HA -0.430 3.740 4.170 -0.000 0.000 0.243 73 I C 2.254 178.433 176.117 0.103 0.000 1.080 73 I CA 1.547 62.936 61.300 0.148 0.000 1.339 73 I CB -0.412 37.579 38.000 -0.015 0.000 1.039 73 I HN 0.281 nan 8.210 nan 0.000 0.409 74 C N 0.569 119.748 119.300 -0.202 0.000 2.413 74 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 74 C C 2.910 177.680 174.990 -0.367 0.000 1.228 74 C CA 0.924 59.614 59.018 -0.548 0.000 1.731 74 C CB -1.305 25.579 27.740 -1.426 0.000 2.042 74 C HN 0.429 nan 8.230 nan 0.000 0.468 75 R N 0.195 120.560 120.500 -0.225 0.000 2.105 75 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 75 R C 2.038 178.411 176.300 0.122 0.000 1.135 75 R CA 1.344 57.499 56.100 0.092 0.000 0.967 75 R CB -0.499 29.879 30.300 0.129 0.000 0.861 75 R HN 0.440 nan 8.270 nan 0.000 0.442 76 V N 0.146 120.121 119.914 0.103 0.000 2.358 76 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 76 V C 1.759 177.855 176.094 0.003 0.000 1.047 76 V CA 1.648 63.972 62.300 0.040 0.000 1.035 76 V CB -0.401 31.424 31.823 0.003 0.000 0.658 76 V HN 0.161 nan 8.190 nan 0.000 0.452 77 F N 0.236 120.214 119.950 0.047 0.000 2.456 77 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 77 F C 1.769 177.633 175.800 0.107 0.000 1.104 77 F CA 0.722 58.766 58.000 0.072 0.000 1.435 77 F CB -0.268 38.783 39.000 0.085 0.000 1.078 77 F HN 0.036 nan 8.300 nan 0.000 0.546 78 S N -0.173 115.708 115.700 0.302 0.000 2.516 78 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 78 S C 1.280 176.001 174.600 0.201 0.000 1.286 78 S CA -0.039 58.345 58.200 0.307 0.000 1.066 78 S CB 0.754 64.223 63.200 0.447 0.000 0.884 78 S HN 0.222 nan 8.310 nan 0.000 0.491 79 T N 3.348 118.007 114.554 0.175 0.000 2.939 79 T HA 0.034 4.384 4.350 -0.000 0.000 0.254 79 T C 0.813 175.574 174.700 0.102 0.000 1.041 79 T CA 0.915 63.085 62.100 0.116 0.000 1.142 79 T CB -0.225 68.705 68.868 0.104 0.000 0.874 79 T HN 0.834 nan 8.240 nan 0.000 0.452 80 S N 3.137 118.904 115.700 0.112 0.000 2.443 80 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 80 S C -1.448 173.198 174.600 0.077 0.000 1.206 80 S CA -1.167 57.083 58.200 0.083 0.000 1.074 80 S CB 1.006 64.251 63.200 0.074 0.000 0.963 80 S HN 0.199 nan 8.310 nan 0.000 0.501 81 P HA -0.118 nan 4.420 nan 0.000 0.217 81 P C 1.506 178.830 177.300 0.039 0.000 1.150 81 P CA 1.460 64.593 63.100 0.056 0.000 0.832 81 P CB -0.092 31.634 31.700 0.043 0.000 0.787 82 A N 0.951 123.787 122.820 0.027 0.000 1.845 82 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 82 A C 1.410 178.988 177.584 -0.011 0.000 1.195 82 A CA 1.316 53.359 52.037 0.010 0.000 0.616 82 A CB -0.963 18.042 19.000 0.010 0.000 0.832 82 A HN 0.235 nan 8.150 nan 0.000 0.443 83 K N 0.088 120.478 120.400 -0.017 0.000 2.098 83 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 83 K C -1.343 175.170 176.600 -0.145 0.000 0.999 83 K CA -0.269 55.976 56.287 -0.070 0.000 0.924 83 K CB 0.558 33.030 32.500 -0.048 0.000 1.028 83 K HN 0.054 nan 8.250 nan 0.000 0.466 84 D N 1.331 121.526 120.400 -0.342 0.000 2.772 84 D HA 0.125 4.765 4.640 -0.000 0.000 0.273 84 D C -0.944 174.637 176.300 -1.199 0.000 1.233 84 D CA 0.045 53.501 54.000 -0.906 0.000 0.984 84 D CB 0.281 40.557 40.800 -0.873 0.000 1.000 84 D HN 0.511 nan 8.370 nan 0.000 0.514 85 S N -0.677 114.765 115.700 -0.429 0.000 2.656 85 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 85 S C -1.073 173.716 174.600 0.316 0.000 1.168 85 S CA -1.047 57.153 58.200 -0.001 0.000 0.817 85 S CB 1.394 64.578 63.200 -0.027 0.000 1.146 85 S HN 0.083 nan 8.310 nan 0.000 0.475 86 L N 2.341 123.773 121.223 0.349 0.000 2.329 86 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 86 L C 0.560 177.665 176.870 0.390 0.000 1.014 86 L CA -0.757 54.311 54.840 0.380 0.000 0.814 86 L CB 2.166 44.481 42.059 0.427 0.000 1.257 86 L HN 1.010 nan 8.230 nan 0.000 0.424 87 S N 1.069 116.964 115.700 0.326 0.000 2.645 87 S HA 0.209 4.679 4.470 -0.000 0.000 0.266 87 S C 0.834 175.553 174.600 0.199 0.000 1.258 87 S CA -0.459 57.921 58.200 0.301 0.000 0.990 87 S CB 0.888 64.217 63.200 0.216 0.000 0.967 87 S HN 0.529 nan 8.310 nan 0.000 0.556 88 F N 0.956 120.718 119.950 -0.313 0.000 2.161 88 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 88 F C 2.365 177.992 175.800 -0.289 0.000 1.089 88 F CA 2.001 59.504 58.000 -0.827 0.000 1.282 88 F CB -0.592 37.784 39.000 -1.039 0.000 1.010 88 F HN 0.931 nan 8.300 nan 0.000 0.485 89 E N -0.140 119.995 120.200 -0.108 0.000 2.051 89 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 89 E C 1.825 178.409 176.600 -0.027 0.000 0.991 89 E CA 1.531 57.900 56.400 -0.051 0.000 0.799 89 E CB -0.132 29.664 29.700 0.160 0.000 0.748 89 E HN 0.378 nan 8.360 nan 0.000 0.449 90 D N 0.054 120.513 120.400 0.098 0.000 2.144 90 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 90 D C 1.659 178.085 176.300 0.209 0.000 0.984 90 D CA 0.694 54.815 54.000 0.200 0.000 0.834 90 D CB -0.415 40.550 40.800 0.275 0.000 0.955 90 D HN 0.195 nan 8.370 nan 0.000 0.465 91 F N 1.444 121.388 119.950 -0.010 0.000 2.134 91 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 91 F C 2.152 177.865 175.800 -0.146 0.000 1.097 91 F CA 0.906 58.892 58.000 -0.024 0.000 1.264 91 F CB -0.345 38.692 39.000 0.063 0.000 1.001 91 F HN -0.123 nan 8.300 nan 0.000 0.479 92 L N -0.322 120.689 121.223 -0.353 0.000 2.046 92 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 92 L C 2.124 178.855 176.870 -0.232 0.000 1.077 92 L CA 1.567 56.155 54.840 -0.420 0.000 0.747 92 L CB -0.803 40.966 42.059 -0.483 0.000 0.896 92 L HN 0.028 nan 8.230 nan 0.000 0.432 93 D N -0.133 120.217 120.400 -0.082 0.000 2.144 93 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 93 D C 2.032 178.407 176.300 0.126 0.000 0.984 93 D CA 0.920 54.965 54.000 0.075 0.000 0.834 93 D CB -0.111 40.808 40.800 0.198 0.000 0.955 93 D HN 0.098 nan 8.370 nan 0.000 0.465 94 L N 0.058 121.259 121.223 -0.036 0.000 2.012 94 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 94 L C 1.950 178.684 176.870 -0.225 0.000 1.073 94 L CA 1.336 55.942 54.840 -0.390 0.000 0.748 94 L CB -0.396 41.395 42.059 -0.447 0.000 0.891 94 L HN -0.002 nan 8.230 nan 0.000 0.431 95 L N -0.877 120.148 121.223 -0.331 0.000 2.083 95 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 95 L C 2.612 179.387 176.870 -0.159 0.000 1.083 95 L CA 1.676 56.351 54.840 -0.274 0.000 0.752 95 L CB -1.132 40.682 42.059 -0.407 0.000 0.899 95 L HN 0.248 nan 8.230 nan 0.000 0.433 96 S N -1.327 114.287 115.700 -0.142 0.000 2.399 96 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 96 S C 1.998 176.528 174.600 -0.116 0.000 1.022 96 S CA 1.235 59.378 58.200 -0.095 0.000 0.983 96 S CB -0.114 63.050 63.200 -0.060 0.000 0.803 96 S HN 0.248 nan 8.310 nan 0.000 0.480 97 V N -0.098 119.710 119.914 -0.178 0.000 2.426 97 V HA 0.062 4.182 4.120 -0.000 0.000 0.242 97 V C 1.393 177.169 176.094 -0.530 0.000 1.036 97 V CA 1.348 63.416 62.300 -0.386 0.000 1.044 97 V CB -0.487 31.021 31.823 -0.526 0.000 0.688 97 V HN 0.444 nan 8.190 nan 0.000 0.462 98 F N -0.387 119.507 119.950 -0.093 0.000 2.721 98 F HA 0.362 4.889 4.527 -0.000 0.000 0.301 98 F C 1.130 176.881 175.800 -0.082 0.000 1.096 98 F CA 0.234 58.180 58.000 -0.090 0.000 1.308 98 F CB 0.254 39.173 39.000 -0.135 0.000 1.086 98 F HN 0.030 nan 8.300 nan 0.000 0.587 99 S N -0.314 115.407 115.700 0.036 0.000 2.513 99 S HA 0.255 4.725 4.470 -0.000 0.000 0.299 99 S C 0.523 175.117 174.600 -0.010 0.000 1.087 99 S CA -0.744 57.461 58.200 0.009 0.000 1.012 99 S CB 0.971 64.156 63.200 -0.026 0.000 1.044 99 S HN 0.069 nan 8.310 nan 0.000 0.485 100 D N 2.174 122.574 120.400 0.001 0.000 2.371 100 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 100 D C 1.680 177.977 176.300 -0.004 0.000 0.986 100 D CA 1.083 55.082 54.000 -0.001 0.000 0.899 100 D CB -0.072 40.732 40.800 0.006 0.000 0.902 100 D HN 0.747 nan 8.370 nan 0.000 0.530 101 T N -2.217 112.332 114.554 -0.008 0.000 3.129 101 T HA 0.371 4.721 4.350 -0.000 0.000 0.251 101 T C 0.632 175.323 174.700 -0.016 0.000 1.117 101 T CA -0.229 61.868 62.100 -0.005 0.000 1.034 101 T CB 0.247 69.116 68.868 0.002 0.000 0.968 101 T HN 0.040 nan 8.240 nan 0.000 0.526 102 A N 0.877 123.678 122.820 -0.031 0.000 2.530 102 A HA 0.603 4.923 4.320 -0.000 0.000 0.279 102 A C -0.327 177.238 177.584 -0.031 0.000 1.109 102 A CA -0.718 51.294 52.037 -0.040 0.000 0.763 102 A CB 1.125 20.074 19.000 -0.085 0.000 1.257 102 A HN 0.217 nan 8.150 nan 0.000 0.424 103 T N 4.526 119.074 114.554 -0.010 0.000 2.991 103 T HA 0.471 4.821 4.350 -0.000 0.000 0.347 103 T C -2.833 171.882 174.700 0.026 0.000 1.122 103 T CA -0.950 61.151 62.100 0.002 0.000 1.062 103 T CB 0.997 69.869 68.868 0.006 0.000 1.043 103 T HN 0.404 nan 8.240 nan 0.000 0.491 104 P HA 0.251 nan 4.420 nan 0.000 0.266 104 P C -0.489 176.872 177.300 0.100 0.000 1.195 104 P CA 0.048 63.203 63.100 0.090 0.000 0.768 104 P CB 0.445 32.206 31.700 0.101 0.000 0.838 105 D N 2.430 122.912 120.400 0.136 0.000 2.337 105 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 105 D C 0.482 176.818 176.300 0.060 0.000 1.331 105 D CA -0.392 53.663 54.000 0.092 0.000 0.967 105 D CB 0.164 41.016 40.800 0.086 0.000 1.382 105 D HN 0.188 nan 8.370 nan 0.000 0.549 106 I N 2.686 123.200 120.570 -0.093 0.000 2.361 106 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 106 I C 1.746 177.849 176.117 -0.023 0.000 1.133 106 I CA 1.062 62.105 61.300 -0.427 0.000 1.413 106 I CB 0.320 37.968 38.000 -0.588 0.000 1.073 106 I HN 0.216 nan 8.210 nan 0.000 0.424 107 K N 0.012 120.469 120.400 0.095 0.000 2.057 107 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 107 K C 2.221 179.022 176.600 0.335 0.000 1.050 107 K CA 1.606 58.033 56.287 0.234 0.000 0.935 107 K CB -0.176 32.453 32.500 0.214 0.000 0.715 107 K HN 0.235 nan 8.250 nan 0.000 0.439 108 S N 0.309 116.173 115.700 0.273 0.000 2.356 108 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 108 S C 1.852 176.694 174.600 0.405 0.000 1.032 108 S CA 1.407 59.833 58.200 0.376 0.000 1.005 108 S CB -0.370 62.981 63.200 0.252 0.000 0.867 108 S HN 0.413 nan 8.310 nan 0.000 0.449 109 H N 0.021 119.187 119.070 0.161 0.000 2.289 109 H HA -0.169 4.387 4.556 -0.000 0.000 0.296 109 H C 1.825 177.195 175.328 0.070 0.000 1.091 109 H CA 2.248 58.332 56.048 0.060 0.000 1.274 109 H CB -0.419 29.315 29.762 -0.048 0.000 1.364 109 H HN 0.428 nan 8.280 nan 0.000 0.490 110 Y N -0.198 120.196 120.300 0.156 0.000 2.220 110 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 110 Y C 2.813 178.784 175.900 0.119 0.000 1.129 110 Y CA 1.061 59.216 58.100 0.091 0.000 1.161 110 Y CB -0.797 37.742 38.460 0.132 0.000 0.997 110 Y HN 0.416 nan 8.280 nan 0.000 0.522 111 A N -0.301 122.778 122.820 0.432 0.000 1.908 111 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 111 A C 2.141 179.847 177.584 0.204 0.000 1.181 111 A CA 1.677 53.979 52.037 0.441 0.000 0.627 111 A CB -1.336 18.184 19.000 0.867 0.000 0.818 111 A HN 0.498 nan 8.150 nan 0.000 0.445 112 F N 0.463 120.355 119.950 -0.096 0.000 2.075 112 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 112 F C 2.455 178.112 175.800 -0.238 0.000 1.113 112 F CA 1.984 59.706 58.000 -0.464 0.000 1.218 112 F CB -0.207 38.556 39.000 -0.395 0.000 0.984 112 F HN 0.100 nan 8.300 nan 0.000 0.472 113 R N 0.166 120.672 120.500 0.010 0.000 2.127 113 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 113 R C 2.239 178.452 176.300 -0.146 0.000 1.134 113 R CA 1.830 57.889 56.100 -0.068 0.000 0.975 113 R CB -0.557 29.688 30.300 -0.093 0.000 0.865 113 R HN 0.394 nan 8.270 nan 0.000 0.447 114 I N -0.414 120.056 120.570 -0.167 0.000 2.179 114 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 114 I C 1.474 177.347 176.117 -0.407 0.000 1.088 114 I CA 1.420 62.520 61.300 -0.334 0.000 1.357 114 I CB -0.102 37.615 38.000 -0.472 0.000 1.051 114 I HN 0.051 nan 8.210 nan 0.000 0.409 115 F N -0.016 119.821 119.950 -0.189 0.000 2.615 115 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 115 F C 1.125 176.853 175.800 -0.120 0.000 1.124 115 F CA 0.330 58.255 58.000 -0.125 0.000 1.451 115 F CB -0.300 38.515 39.000 -0.309 0.000 1.103 115 F HN -0.029 nan 8.300 nan 0.000 0.569 116 D N 0.019 120.314 120.400 -0.175 0.000 2.558 116 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 116 D C 1.181 177.505 176.300 0.039 0.000 1.143 116 D CA 0.028 53.915 54.000 -0.189 0.000 1.010 116 D CB -0.496 40.077 40.800 -0.379 0.000 1.068 116 D HN -0.038 nan 8.370 nan 0.000 0.511 117 F N 0.859 120.722 119.950 -0.144 0.000 2.154 117 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 117 F C 1.908 177.666 175.800 -0.070 0.000 1.087 117 F CA 1.133 59.072 58.000 -0.101 0.000 1.274 117 F CB -0.028 38.926 39.000 -0.076 0.000 1.009 117 F HN 0.344 nan 8.300 nan 0.000 0.485 118 D N -0.169 120.300 120.400 0.115 0.000 2.328 118 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 118 D C -0.207 176.107 176.300 0.022 0.000 1.072 118 D CA 0.423 54.454 54.000 0.052 0.000 0.850 118 D CB -0.334 40.498 40.800 0.052 0.000 0.922 118 D HN 0.208 nan 8.370 nan 0.000 0.516 119 D N 1.665 122.071 120.400 0.009 0.000 2.704 119 D HA -0.198 4.442 4.640 -0.000 0.000 0.232 119 D C 0.217 176.540 176.300 0.038 0.000 1.183 119 D CA 0.898 54.906 54.000 0.013 0.000 0.647 119 D CB -1.277 39.522 40.800 -0.003 0.000 1.013 119 D HN 0.515 nan 8.370 nan 0.000 0.415 120 D N -2.073 118.358 120.400 0.051 0.000 2.398 120 D HA 0.368 5.008 4.640 -0.000 0.000 0.210 120 D C 1.586 177.942 176.300 0.092 0.000 1.094 120 D CA 0.310 54.345 54.000 0.059 0.000 0.839 120 D CB 0.469 41.295 40.800 0.045 0.000 0.963 120 D HN 0.355 nan 8.370 nan 0.000 0.506 121 G N -0.218 108.676 108.800 0.157 0.000 2.176 121 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 121 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 121 G C 0.400 175.501 174.900 0.335 0.000 0.986 121 G CA 0.385 45.620 45.100 0.226 0.000 0.643 121 G HN 0.984 nan 8.290 nan 0.000 0.522 122 T N -2.313 112.404 114.554 0.272 0.000 2.843 122 T HA 0.716 5.066 4.350 -0.000 0.000 0.302 122 T C -1.301 173.431 174.700 0.053 0.000 1.232 122 T CA -0.931 61.333 62.100 0.272 0.000 1.009 122 T CB 2.389 71.344 68.868 0.144 0.000 1.254 122 T HN 0.630 nan 8.240 nan 0.000 0.504 123 L N 4.037 125.267 121.223 0.012 0.000 2.295 123 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 123 L C 0.190 177.042 176.870 -0.031 0.000 1.018 123 L CA -0.474 54.295 54.840 -0.118 0.000 0.841 123 L CB 0.722 42.662 42.059 -0.199 0.000 1.218 123 L HN 0.899 nan 8.230 nan 0.000 0.424 124 N N 2.747 121.425 118.700 -0.036 0.000 2.476 124 N HA 0.306 5.046 4.740 -0.000 0.000 0.287 124 N C 0.916 176.406 175.510 -0.033 0.000 1.262 124 N CA -0.545 52.494 53.050 -0.018 0.000 0.980 124 N CB 0.585 39.064 38.487 -0.013 0.000 1.163 124 N HN 0.221 nan 8.380 nan 0.000 0.592 125 R N -0.479 120.006 120.500 -0.024 0.000 2.096 125 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 125 R C 1.586 177.856 176.300 -0.050 0.000 1.139 125 R CA 1.855 57.937 56.100 -0.030 0.000 0.952 125 R CB -0.809 29.479 30.300 -0.021 0.000 0.854 125 R HN 0.769 nan 8.270 nan 0.000 0.436 126 E N 1.237 121.402 120.200 -0.057 0.000 2.051 126 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 126 E C 1.508 178.031 176.600 -0.130 0.000 0.991 126 E CA 1.706 58.055 56.400 -0.085 0.000 0.799 126 E CB -0.119 29.534 29.700 -0.079 0.000 0.748 126 E HN 0.223 nan 8.360 nan 0.000 0.449 127 D N -0.203 120.123 120.400 -0.123 0.000 2.117 127 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 127 D C 1.808 178.039 176.300 -0.115 0.000 0.987 127 D CA 0.690 54.602 54.000 -0.145 0.000 0.829 127 D CB -0.147 40.578 40.800 -0.126 0.000 0.961 127 D HN 0.200 nan 8.370 nan 0.000 0.460 128 L N 1.447 122.609 121.223 -0.101 0.000 2.131 128 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 128 L C 2.616 179.432 176.870 -0.089 0.000 1.092 128 L CA 1.175 55.957 54.840 -0.098 0.000 0.759 128 L CB -1.361 40.665 42.059 -0.055 0.000 0.903 128 L HN 0.044 nan 8.230 nan 0.000 0.435 129 S N -0.765 114.889 115.700 -0.077 0.000 2.382 129 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 129 S C 2.085 176.655 174.600 -0.049 0.000 1.027 129 S CA 0.808 58.972 58.200 -0.059 0.000 0.991 129 S CB -0.389 62.775 63.200 -0.060 0.000 0.823 129 S HN 0.430 nan 8.310 nan 0.000 0.469 130 R N 0.467 120.934 120.500 -0.055 0.000 2.115 130 R HA 0.176 4.516 4.340 -0.000 0.000 0.230 130 R C 2.443 178.793 176.300 0.083 0.000 1.111 130 R CA 1.051 57.166 56.100 0.025 0.000 0.976 130 R CB -0.595 29.715 30.300 0.016 0.000 0.870 130 R HN 0.396 nan 8.270 nan 0.000 0.445 131 L N 1.327 122.481 121.223 -0.115 0.000 1.994 131 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 131 L C 2.421 179.212 176.870 -0.132 0.000 1.071 131 L CA 1.818 56.397 54.840 -0.436 0.000 0.745 131 L CB -0.402 41.309 42.059 -0.581 0.000 0.892 131 L HN 0.135 nan 8.230 nan 0.000 0.431 132 V N -2.495 117.375 119.914 -0.073 0.000 2.626 132 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 132 V C 1.986 178.088 176.094 0.013 0.000 1.067 132 V CA 1.935 64.225 62.300 -0.017 0.000 1.081 132 V CB -1.098 30.714 31.823 -0.017 0.000 0.686 132 V HN 0.450 nan 8.190 nan 0.000 0.468 133 N N -0.285 118.426 118.700 0.019 0.000 2.571 133 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 133 N C 1.272 176.823 175.510 0.068 0.000 1.154 133 N CA 1.275 54.347 53.050 0.038 0.000 0.907 133 N CB -0.820 37.687 38.487 0.033 0.000 0.977 133 N HN 0.644 nan 8.380 nan 0.000 0.449 134 C N -0.287 119.070 119.300 0.094 0.000 2.539 134 C HA 0.248 4.707 4.460 -0.000 0.000 0.268 134 C C 1.211 176.250 174.990 0.082 0.000 1.395 134 C CA -0.486 58.609 59.018 0.127 0.000 1.757 134 C CB -1.168 26.700 27.740 0.213 0.000 1.851 134 C HN 0.320 nan 8.230 nan 0.000 0.545 135 L N 0.662 121.921 121.223 0.061 0.000 2.488 135 L HA 0.387 4.727 4.340 -0.000 0.000 0.249 135 L C 0.876 177.765 176.870 0.032 0.000 1.151 135 L CA 0.078 54.944 54.840 0.044 0.000 0.806 135 L CB 0.504 42.586 42.059 0.038 0.000 1.261 135 L HN 0.172 nan 8.230 nan 0.000 0.484 136 T N -3.215 111.353 114.554 0.024 0.000 2.930 136 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 136 T C 0.693 175.401 174.700 0.014 0.000 1.052 136 T CA -0.242 61.868 62.100 0.017 0.000 1.017 136 T CB 1.581 70.457 68.868 0.013 0.000 1.137 136 T HN 0.618 nan 8.240 nan 0.000 0.511 137 G N 0.147 108.954 108.800 0.011 0.000 2.637 137 G HA2 0.022 3.982 3.960 -0.000 0.000 0.215 137 G HA3 0.022 3.982 3.960 -0.000 0.000 0.215 137 G C 0.904 175.809 174.900 0.007 0.000 1.289 137 G CA 0.932 46.037 45.100 0.008 0.000 0.816 137 G HN 0.836 nan 8.290 nan 0.000 0.580 138 E N -1.040 119.163 120.200 0.006 0.000 2.879 138 E HA 0.172 4.522 4.350 -0.000 0.000 0.206 138 E C 1.492 178.095 176.600 0.004 0.000 0.969 138 E CA 0.124 56.527 56.400 0.005 0.000 1.496 138 E CB 0.381 30.083 29.700 0.004 0.000 1.454 138 E HN 0.334 nan 8.360 nan 0.000 0.750 139 G N 1.107 109.909 108.800 0.004 0.000 2.651 139 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.260 139 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.260 139 G C 0.406 175.308 174.900 0.003 0.000 1.216 139 G CA -0.198 44.904 45.100 0.003 0.000 0.913 139 G HN 0.022 nan 8.290 nan 0.000 0.535 140 E N -0.511 119.690 120.200 0.002 0.000 2.153 140 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 140 E C -0.088 176.513 176.600 0.001 0.000 0.988 140 E CA 1.149 57.549 56.400 0.001 0.000 0.811 140 E CB 0.108 29.807 29.700 -0.001 0.000 0.746 140 E HN 0.485 nan 8.360 nan 0.000 0.466 141 D N 0.233 120.634 120.400 0.002 0.000 2.517 141 D HA 0.185 4.825 4.640 -0.000 0.000 0.301 141 D C -0.992 175.310 176.300 0.005 0.000 1.202 141 D CA -0.036 53.966 54.000 0.003 0.000 0.910 141 D CB 1.401 42.201 40.800 0.001 0.000 1.021 141 D HN -0.165 nan 8.370 nan 0.000 0.499 142 T N 0.153 114.711 114.554 0.007 0.000 2.910 142 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 142 T C -0.175 174.531 174.700 0.010 0.000 1.050 142 T CA -0.824 61.281 62.100 0.007 0.000 1.011 142 T CB 1.819 70.691 68.868 0.007 0.000 1.195 142 T HN 0.013 nan 8.240 nan 0.000 0.540 143 R N 0.463 120.969 120.500 0.010 0.000 2.621 143 R HA 0.516 4.856 4.340 -0.000 0.000 0.284 143 R C -0.802 175.504 176.300 0.010 0.000 0.998 143 R CA -0.774 55.334 56.100 0.012 0.000 0.895 143 R CB 1.589 31.896 30.300 0.012 0.000 1.195 143 R HN 0.460 nan 8.270 nan 0.000 0.450 144 L N 1.917 123.147 121.223 0.011 0.000 2.483 144 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 144 L C 0.912 177.785 176.870 0.006 0.000 1.220 144 L CA 0.159 55.004 54.840 0.008 0.000 0.833 144 L CB 0.523 42.587 42.059 0.008 0.000 1.102 144 L HN 0.730 nan 8.230 nan 0.000 0.490 145 S N 1.201 116.903 115.700 0.004 0.000 2.707 145 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 145 S C 0.929 175.529 174.600 0.000 0.000 1.179 145 S CA -0.264 57.938 58.200 0.002 0.000 0.992 145 S CB 1.603 64.804 63.200 0.002 0.000 1.030 145 S HN 0.668 nan 8.310 nan 0.000 0.554 146 A N 1.552 124.371 122.820 -0.001 0.000 1.865 146 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 146 A C 2.510 180.092 177.584 -0.003 0.000 1.191 146 A CA 2.406 54.441 52.037 -0.003 0.000 0.623 146 A CB -1.838 17.160 19.000 -0.003 0.000 0.826 146 A HN 1.410 nan 8.150 nan 0.000 0.444 147 S N 0.047 115.747 115.700 -0.001 0.000 2.399 147 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 147 S C 1.645 176.244 174.600 -0.001 0.000 1.022 147 S CA 1.575 59.774 58.200 -0.001 0.000 0.983 147 S CB -0.555 62.645 63.200 -0.000 0.000 0.803 147 S HN 0.678 nan 8.310 nan 0.000 0.480 148 E N 0.717 120.917 120.200 0.000 0.000 2.107 148 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 148 E C 2.105 178.705 176.600 0.000 0.000 0.982 148 E CA 1.247 57.648 56.400 0.001 0.000 0.809 148 E CB -0.283 29.419 29.700 0.003 0.000 0.756 148 E HN 0.671 nan 8.360 nan 0.000 0.459 149 M N 1.332 120.931 119.600 -0.001 0.000 2.132 149 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 149 M C 2.310 178.607 176.300 -0.006 0.000 1.065 149 M CA 1.538 56.835 55.300 -0.004 0.000 1.122 149 M CB 0.079 32.675 32.600 -0.006 0.000 1.365 149 M HN -0.130 nan 8.290 nan 0.000 0.411 150 K N -0.183 120.213 120.400 -0.006 0.000 2.026 150 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 150 K C 2.111 178.709 176.600 -0.003 0.000 1.048 150 K CA 2.040 58.324 56.287 -0.005 0.000 0.929 150 K CB -0.190 32.308 32.500 -0.004 0.000 0.713 150 K HN 0.315 nan 8.250 nan 0.000 0.439 151 Q N 0.979 120.778 119.800 -0.002 0.000 2.084 151 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 151 Q C 1.963 177.964 176.000 0.000 0.000 0.978 151 Q CA 1.591 57.395 55.803 0.000 0.000 0.844 151 Q CB -0.193 28.545 28.738 0.001 0.000 0.898 151 Q HN 0.414 nan 8.270 nan 0.000 0.426 152 L N -0.497 120.725 121.223 -0.001 0.000 2.046 152 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 152 L C 2.309 179.178 176.870 -0.002 0.000 1.077 152 L CA 1.019 55.859 54.840 -0.001 0.000 0.747 152 L CB -0.441 41.618 42.059 -0.001 0.000 0.896 152 L HN 0.275 nan 8.230 nan 0.000 0.432 153 I N -0.295 120.272 120.570 -0.005 0.000 2.252 153 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 153 I C 2.083 178.200 176.117 0.001 0.000 1.102 153 I CA 1.096 62.392 61.300 -0.006 0.000 1.385 153 I CB -0.392 37.601 38.000 -0.012 0.000 1.064 153 I HN 0.245 nan 8.210 nan 0.000 0.414 154 D N 1.003 121.403 120.400 0.001 0.000 2.123 154 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 154 D C 1.889 178.194 176.300 0.008 0.000 0.992 154 D CA 1.183 55.185 54.000 0.004 0.000 0.833 154 D CB -0.479 40.323 40.800 0.003 0.000 0.954 154 D HN 0.271 nan 8.370 nan 0.000 0.455 155 N N 0.409 119.113 118.700 0.007 0.000 2.166 155 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 155 N C 2.037 177.557 175.510 0.017 0.000 1.019 155 N CA 0.334 53.390 53.050 0.011 0.000 0.856 155 N CB -0.195 38.297 38.487 0.007 0.000 0.993 155 N HN 0.295 nan 8.380 nan 0.000 0.426 156 I N 0.174 120.753 120.570 0.016 0.000 2.202 156 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 156 I C 1.715 177.855 176.117 0.039 0.000 1.091 156 I CA 0.654 61.969 61.300 0.026 0.000 1.368 156 I CB -0.086 37.926 38.000 0.020 0.000 1.058 156 I HN 0.051 nan 8.210 nan 0.000 0.410 157 L N 0.641 121.882 121.223 0.029 0.000 1.994 157 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 157 L C 2.532 179.417 176.870 0.025 0.000 1.071 157 L CA 1.832 56.689 54.840 0.029 0.000 0.745 157 L CB -1.280 40.791 42.059 0.020 0.000 0.892 157 L HN 0.212 nan 8.230 nan 0.000 0.431 158 E N -0.171 120.041 120.200 0.020 0.000 2.097 158 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 158 E C 2.130 178.741 176.600 0.019 0.000 1.000 158 E CA 1.722 58.131 56.400 0.016 0.000 0.804 158 E CB -0.002 29.706 29.700 0.014 0.000 0.740 158 E HN 0.424 nan 8.360 nan 0.000 0.454 159 E N -1.177 119.043 120.200 0.034 0.000 2.190 159 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 159 E C 1.254 177.889 176.600 0.060 0.000 0.978 159 E CA 1.140 57.573 56.400 0.055 0.000 0.839 159 E CB 0.056 29.804 29.700 0.079 0.000 0.787 159 E HN 0.145 nan 8.360 nan 0.000 0.473 160 S N -0.386 115.353 115.700 0.066 0.000 2.604 160 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 160 S C -0.033 174.579 174.600 0.019 0.000 1.043 160 S CA 0.030 58.266 58.200 0.059 0.000 0.997 160 S CB 0.330 63.647 63.200 0.195 0.000 0.956 160 S HN 0.205 nan 8.310 nan 0.000 0.535 161 D N 3.010 123.424 120.400 0.025 0.000 2.688 161 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 161 D C 1.323 177.623 176.300 -0.000 0.000 1.116 161 D CA -0.314 53.700 54.000 0.024 0.000 1.023 161 D CB -0.600 40.218 40.800 0.030 0.000 1.100 161 D HN 0.488 nan 8.370 nan 0.000 0.487 162 I N -0.968 119.588 120.570 -0.022 0.000 2.614 162 I HA -0.085 4.085 4.170 -0.000 0.000 0.258 162 I C 0.776 176.883 176.117 -0.016 0.000 1.189 162 I CA 0.868 62.147 61.300 -0.034 0.000 1.462 162 I CB -0.148 37.812 38.000 -0.066 0.000 1.092 162 I HN 0.026 nan 8.210 nan 0.000 0.442 163 D N 0.552 120.951 120.400 -0.003 0.000 2.342 163 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 163 D C 0.532 176.836 176.300 0.007 0.000 1.101 163 D CA -0.413 53.589 54.000 0.003 0.000 0.837 163 D CB -0.167 40.638 40.800 0.009 0.000 0.938 163 D HN 0.137 nan 8.370 nan 0.000 0.508 164 R N 1.021 121.525 120.500 0.007 0.000 3.266 164 R HA -0.169 4.171 4.340 -0.000 0.000 0.245 164 R C -0.022 176.286 176.300 0.013 0.000 0.941 164 R CA 1.109 57.214 56.100 0.009 0.000 0.638 164 R CB -2.489 27.814 30.300 0.005 0.000 1.019 164 R HN 0.646 nan 8.270 nan 0.000 0.462 165 D N -1.366 119.045 120.400 0.018 0.000 2.369 165 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 165 D C 1.201 177.514 176.300 0.021 0.000 1.077 165 D CA 0.559 54.571 54.000 0.020 0.000 0.842 165 D CB 0.185 40.999 40.800 0.025 0.000 0.947 165 D HN 0.419 nan 8.370 nan 0.000 0.509 166 G N 0.274 109.087 108.800 0.021 0.000 2.179 166 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 166 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 166 G C 0.459 175.374 174.900 0.025 0.000 0.977 166 G CA 0.812 45.923 45.100 0.020 0.000 0.641 166 G HN 0.881 nan 8.290 nan 0.000 0.533 167 T N -2.210 112.366 114.554 0.037 0.000 2.831 167 T HA 0.798 5.148 4.350 -0.000 0.000 0.287 167 T C -0.622 174.124 174.700 0.077 0.000 1.070 167 T CA -1.007 61.123 62.100 0.049 0.000 1.010 167 T CB 2.551 71.451 68.868 0.055 0.000 1.264 167 T HN 0.434 nan 8.240 nan 0.000 0.532 168 I N 3.345 123.982 120.570 0.111 0.000 2.418 168 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 168 I C -0.383 175.908 176.117 0.290 0.000 1.008 168 I CA -0.670 60.737 61.300 0.179 0.000 1.104 168 I CB 1.336 39.459 38.000 0.204 0.000 1.264 168 I HN 0.898 nan 8.210 nan 0.000 0.438 169 N N 5.289 124.128 118.700 0.231 0.000 2.491 169 N HA 0.236 4.976 4.740 -0.000 0.000 0.279 169 N C 0.761 176.281 175.510 0.016 0.000 1.236 169 N CA -0.777 52.378 53.050 0.175 0.000 0.982 169 N CB 0.753 39.269 38.487 0.048 0.000 1.194 169 N HN 0.371 nan 8.380 nan 0.000 0.582 170 L N -0.070 120.808 121.223 -0.575 0.000 2.013 170 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 170 L C 2.228 179.047 176.870 -0.086 0.000 1.073 170 L CA 2.069 56.527 54.840 -0.637 0.000 0.753 170 L CB -1.320 40.304 42.059 -0.726 0.000 0.890 170 L HN 0.797 nan 8.230 nan 0.000 0.432 171 S N -0.840 114.823 115.700 -0.062 0.000 2.359 171 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 171 S C 1.860 176.499 174.600 0.064 0.000 1.035 171 S CA 1.805 60.011 58.200 0.009 0.000 1.018 171 S CB -0.359 62.841 63.200 -0.001 0.000 0.876 171 S HN 0.697 nan 8.310 nan 0.000 0.448 172 E N -0.565 119.689 120.200 0.090 0.000 2.152 172 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 172 E C 1.725 178.442 176.600 0.194 0.000 0.983 172 E CA 0.932 57.406 56.400 0.124 0.000 0.818 172 E CB -0.257 29.511 29.700 0.113 0.000 0.758 172 E HN 0.647 nan 8.360 nan 0.000 0.467 173 F N 2.329 122.328 119.950 0.082 0.000 2.171 173 F HA -0.185 4.341 4.527 -0.000 0.000 0.300 173 F C 2.091 177.898 175.800 0.012 0.000 1.090 173 F CA 1.556 59.609 58.000 0.089 0.000 1.293 173 F CB -0.072 39.084 39.000 0.260 0.000 1.013 173 F HN -0.087 nan 8.300 nan 0.000 0.486 174 Q N -1.138 118.670 119.800 0.015 0.000 2.181 174 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 174 Q C 2.258 178.181 176.000 -0.128 0.000 0.980 174 Q CA 1.674 57.418 55.803 -0.098 0.000 0.862 174 Q CB -0.597 28.148 28.738 0.012 0.000 0.905 174 Q HN 0.594 nan 8.270 nan 0.000 0.429 175 H N -0.041 118.954 119.070 -0.124 0.000 2.403 175 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 175 H C 1.942 177.173 175.328 -0.161 0.000 1.059 175 H CA 0.984 56.966 56.048 -0.110 0.000 1.363 175 H CB 0.334 30.063 29.762 -0.055 0.000 1.410 175 H HN 0.055 nan 8.280 nan 0.000 0.528 176 V N 2.454 122.242 119.914 -0.211 0.000 2.332 176 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 176 V C 2.496 178.326 176.094 -0.438 0.000 1.055 176 V CA 2.069 64.194 62.300 -0.291 0.000 1.038 176 V CB -0.509 31.172 31.823 -0.237 0.000 0.651 176 V HN 0.596 nan 8.190 nan 0.000 0.450 177 I N -1.219 118.988 120.570 -0.606 0.000 3.904 177 I HA 0.171 4.341 4.170 -0.000 0.000 0.333 177 I C 1.968 177.863 176.117 -0.370 0.000 1.361 177 I CA 0.604 61.550 61.300 -0.590 0.000 1.116 177 I CB -0.061 37.322 38.000 -1.028 0.000 1.028 177 I HN 0.227 nan 8.210 nan 0.000 0.398 178 S N 1.378 116.882 115.700 -0.326 0.000 2.474 178 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 178 S C 1.710 176.214 174.600 -0.160 0.000 0.997 178 S CA 0.496 58.566 58.200 -0.216 0.000 0.949 178 S CB -0.405 62.670 63.200 -0.208 0.000 0.766 178 S HN 0.649 nan 8.310 nan 0.000 0.517 179 R N 0.815 121.212 120.500 -0.173 0.000 2.586 179 R HA 0.342 4.682 4.340 -0.000 0.000 0.336 179 R C -0.570 175.690 176.300 -0.066 0.000 1.060 179 R CA -0.049 55.987 56.100 -0.107 0.000 1.079 179 R CB 0.651 30.884 30.300 -0.111 0.000 1.317 179 R HN 0.196 nan 8.270 nan 0.000 0.568 180 S N 1.446 117.110 115.700 -0.061 0.000 2.150 180 S HA 0.210 4.680 4.470 -0.000 0.000 0.171 180 S C -2.004 172.639 174.600 0.071 0.000 1.620 180 S CA -1.043 57.171 58.200 0.022 0.000 1.190 180 S CB 1.463 64.700 63.200 0.061 0.000 1.102 180 S HN 0.025 nan 8.310 nan 0.000 0.464 181 P HA -0.133 nan 4.420 nan 0.000 0.216 181 P C 0.670 178.016 177.300 0.077 0.000 1.150 181 P CA 1.192 64.322 63.100 0.049 0.000 0.843 181 P CB 0.183 31.898 31.700 0.025 0.000 0.787 182 D N -2.785 117.665 120.400 0.084 0.000 2.388 182 D HA 0.038 4.678 4.640 -0.000 0.000 0.221 182 D C 1.151 177.506 176.300 0.092 0.000 1.133 182 D CA -0.517 53.522 54.000 0.065 0.000 0.831 182 D CB -0.754 40.061 40.800 0.025 0.000 0.962 182 D HN -0.122 nan 8.370 nan 0.000 0.502 183 F N 1.630 121.604 119.950 0.039 0.000 2.087 183 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 183 F C 2.060 177.951 175.800 0.151 0.000 1.100 183 F CA 1.978 60.036 58.000 0.097 0.000 1.226 183 F CB -0.350 38.710 39.000 0.100 0.000 0.983 183 F HN 0.080 nan 8.300 nan 0.000 0.479 184 A N -0.908 121.938 122.820 0.043 0.000 2.070 184 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 184 A C 2.316 179.693 177.584 -0.344 0.000 1.159 184 A CA 1.689 53.672 52.037 -0.090 0.000 0.656 184 A CB -1.098 17.953 19.000 0.085 0.000 0.800 184 A HN 0.468 nan 8.150 nan 0.000 0.453 185 S N 0.065 115.617 115.700 -0.247 0.000 2.353 185 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 185 S C 1.665 176.042 174.600 -0.371 0.000 1.035 185 S CA 1.872 59.923 58.200 -0.248 0.000 1.025 185 S CB -0.200 62.916 63.200 -0.140 0.000 0.902 185 S HN 0.971 nan 8.310 nan 0.000 0.440 186 S N -0.937 114.529 115.700 -0.390 0.000 3.082 186 S HA 0.394 4.864 4.470 -0.000 0.000 0.253 186 S C -0.138 174.287 174.600 -0.291 0.000 0.961 186 S CA -0.575 57.404 58.200 -0.369 0.000 1.129 186 S CB -0.372 62.728 63.200 -0.168 0.000 1.083 186 S HN 0.188 nan 8.310 nan 0.000 0.605 187 F N 1.337 121.018 119.950 -0.449 0.000 3.074 187 F HA -0.171 4.356 4.527 -0.000 0.000 0.287 187 F C 0.206 175.783 175.800 -0.371 0.000 0.932 187 F CA 0.264 57.780 58.000 -0.807 0.000 0.995 187 F CB -2.232 36.677 39.000 -0.151 0.000 0.966 187 F HN 0.368 nan 8.300 nan 0.000 0.721 188 K N 1.000 121.364 120.400 -0.059 0.000 2.213 188 K HA 0.531 4.851 4.320 -0.000 0.000 0.270 188 K C 0.305 177.093 176.600 0.314 0.000 1.002 188 K CA -0.937 55.432 56.287 0.137 0.000 0.868 188 K CB 1.816 34.353 32.500 0.061 0.000 1.093 188 K HN -0.049 nan 8.250 nan 0.000 0.454 189 I N 3.212 123.944 120.570 0.270 0.000 2.474 189 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 189 I C 0.518 176.685 176.117 0.084 0.000 1.048 189 I CA -0.573 60.830 61.300 0.171 0.000 1.383 189 I CB 1.065 39.102 38.000 0.061 0.000 1.412 189 I HN 0.289 nan 8.210 nan 0.000 0.531 190 V N 7.745 127.686 119.914 0.045 0.000 2.479 190 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 190 V C 0.365 176.458 176.094 -0.001 0.000 1.031 190 V CA 0.107 62.419 62.300 0.019 0.000 1.038 190 V CB 0.335 32.160 31.823 0.003 0.000 0.981 190 V HN 0.628 nan 8.190 nan 0.000 0.478 191 L N 0.000 121.226 121.223 0.006 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 191 L CA 0.000 54.840 54.840 0.001 0.000 0.813 191 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502