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 3mpa_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILGFGXXXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.349 176.300 0.082 0.000 0.893 5 R CA 0.000 56.162 56.100 0.103 0.000 0.921 5 R CB 0.000 30.386 30.300 0.143 0.000 0.687 6 P HA 0.127 nan 4.420 nan 0.000 0.270 6 P C -0.771 176.523 177.300 -0.009 0.000 1.223 6 P CA -0.145 62.909 63.100 -0.076 0.000 0.785 6 P CB 0.612 32.135 31.700 -0.294 0.000 0.923 7 T N 2.121 116.652 114.554 -0.039 0.000 2.794 7 T HA 0.292 4.732 4.350 0.150 0.000 0.296 7 T C 0.038 174.740 174.700 0.004 0.000 0.949 7 T CA 0.215 62.348 62.100 0.055 0.000 1.101 7 T CB -0.243 68.650 68.868 0.042 0.000 0.905 7 T HN 0.148 nan 8.240 nan 0.000 0.516 8 F N 2.829 122.808 119.950 0.048 0.000 2.399 8 F HA 0.583 5.199 4.527 0.148 0.000 0.328 8 F C 0.148 176.041 175.800 0.155 0.000 1.084 8 F CA -0.836 57.187 58.000 0.040 0.000 1.053 8 F CB 1.074 40.066 39.000 -0.014 0.000 1.209 8 F HN 0.597 nan 8.300 nan 0.000 0.502 9 Y N -0.648 119.762 120.300 0.183 0.000 2.581 9 Y HA 0.772 5.413 4.550 0.151 0.000 0.345 9 Y C -1.061 174.942 175.900 0.171 0.000 1.036 9 Y CA -1.586 56.599 58.100 0.141 0.000 1.042 9 Y CB 1.292 39.799 38.460 0.078 0.000 1.289 9 Y HN 0.407 nan 8.280 nan 0.000 0.471 10 R N 1.972 122.606 120.500 0.224 0.000 2.664 10 R HA 0.513 4.943 4.340 0.150 0.000 0.286 10 R C -1.422 174.995 176.300 0.195 0.000 0.967 10 R CA -0.991 55.199 56.100 0.151 0.000 0.933 10 R CB 2.188 32.576 30.300 0.147 0.000 1.146 10 R HN 0.934 nan 8.270 nan 0.000 0.468 11 Q N 1.101 121.011 119.800 0.183 0.000 2.479 11 Q HA 0.166 4.597 4.340 0.150 0.000 0.276 11 Q C -1.805 174.332 176.000 0.229 0.000 0.989 11 Q CA -0.488 55.434 55.803 0.197 0.000 0.864 11 Q CB 2.660 31.508 28.738 0.183 0.000 1.444 11 Q HN 0.579 nan 8.270 nan 0.000 0.388 12 E N 2.951 123.261 120.200 0.183 0.000 2.166 12 E HA 0.565 5.005 4.350 0.150 0.000 0.275 12 E C -1.512 175.188 176.600 0.167 0.000 0.941 12 E CA -0.441 56.072 56.400 0.189 0.000 0.784 12 E CB 0.973 30.750 29.700 0.129 0.000 1.115 12 E HN 0.472 nan 8.360 nan 0.000 0.399 13 L N 4.734 126.090 121.223 0.222 0.000 2.504 13 L HA 0.362 4.792 4.340 0.150 0.000 0.265 13 L C -0.324 176.649 176.870 0.172 0.000 0.975 13 L CA -0.592 54.330 54.840 0.136 0.000 0.864 13 L CB 1.424 43.474 42.059 -0.015 0.000 1.212 13 L HN 0.738 nan 8.230 nan 0.000 0.416 14 N N 3.086 121.851 118.700 0.108 0.000 2.727 14 N HA -0.240 4.590 4.740 0.150 0.000 0.251 14 N C 0.732 176.302 175.510 0.100 0.000 1.040 14 N CA 0.887 53.994 53.050 0.095 0.000 0.712 14 N CB -0.300 38.244 38.487 0.095 0.000 0.912 14 N HN 0.731 nan 8.380 nan 0.000 0.545 15 K N -2.189 118.266 120.400 0.092 0.000 3.564 15 K HA -0.252 4.158 4.320 0.150 0.000 0.278 15 K C 0.110 176.763 176.600 0.088 0.000 1.048 15 K CA 2.209 58.541 56.287 0.076 0.000 1.109 15 K CB -1.283 31.247 32.500 0.051 0.000 1.405 15 K HN 0.662 nan 8.250 nan 0.000 0.452 16 T N 0.012 114.641 114.554 0.127 0.000 2.780 16 T HA 0.510 4.950 4.350 0.150 0.000 0.294 16 T C 0.552 175.382 174.700 0.216 0.000 0.949 16 T CA -0.941 61.229 62.100 0.116 0.000 1.074 16 T CB 0.668 69.598 68.868 0.104 0.000 0.910 16 T HN 0.122 nan 8.240 nan 0.000 0.501 17 I N 2.910 123.543 120.570 0.106 0.000 2.720 17 I HA 0.330 4.591 4.170 0.150 0.000 0.287 17 I C -0.341 175.850 176.117 0.124 0.000 1.090 17 I CA -0.745 60.658 61.300 0.173 0.000 1.384 17 I CB 0.654 38.711 38.000 0.095 0.000 1.420 17 I HN 0.809 nan 8.210 nan 0.000 0.575 18 W N 3.228 124.608 121.300 0.134 0.000 2.957 18 W HA 0.415 5.165 4.660 0.149 0.000 0.336 18 W C -0.121 176.458 176.519 0.100 0.000 1.087 18 W CA -0.499 56.972 57.345 0.211 0.000 1.235 18 W CB 1.091 30.648 29.460 0.161 0.000 1.399 18 W HN 0.393 nan 8.180 nan 0.000 0.480 19 E N 3.206 123.578 120.200 0.287 0.000 2.331 19 E HA 0.462 4.902 4.350 0.150 0.000 0.243 19 E C -1.098 175.551 176.600 0.082 0.000 0.925 19 E CA -0.474 56.002 56.400 0.127 0.000 0.760 19 E CB 0.953 30.730 29.700 0.128 0.000 1.254 19 E HN 0.363 nan 8.360 nan 0.000 0.419 20 V N 1.324 121.180 119.914 -0.097 0.000 2.919 20 V HA 0.738 4.948 4.120 0.150 0.000 0.316 20 V C -2.697 173.028 176.094 -0.614 0.000 1.077 20 V CA -2.760 59.336 62.300 -0.339 0.000 0.977 20 V CB 1.428 33.159 31.823 -0.153 0.000 1.039 20 V HN 0.430 nan 8.190 nan 0.000 0.441 21 P HA 0.178 nan 4.420 nan 0.000 0.271 21 P C 0.632 177.797 177.300 -0.225 0.000 1.233 21 P CA -0.039 62.510 63.100 -0.919 0.000 0.789 21 P CB 0.386 31.527 31.700 -0.932 0.000 0.951 22 E N 2.021 122.143 120.200 -0.130 0.000 2.204 22 E HA -0.223 4.217 4.350 0.150 0.000 0.194 22 E C 1.521 178.073 176.600 -0.079 0.000 0.989 22 E CA 0.651 57.061 56.400 0.017 0.000 0.824 22 E CB -0.538 29.134 29.700 -0.047 0.000 0.756 22 E HN 0.407 nan 8.360 nan 0.000 0.477 23 R N 0.799 121.138 120.500 -0.270 0.000 2.159 23 R HA -0.138 4.292 4.340 0.150 0.000 0.237 23 R C 0.003 176.051 176.300 -0.421 0.000 1.131 23 R CA 0.902 56.757 56.100 -0.408 0.000 0.982 23 R CB -0.714 29.225 30.300 -0.602 0.000 0.868 23 R HN 0.208 nan 8.270 nan 0.000 0.453 24 Y N 1.896 122.219 120.300 0.038 0.000 2.367 24 Y HA 0.336 4.975 4.550 0.150 0.000 0.342 24 Y C 0.220 176.241 175.900 0.203 0.000 0.979 24 Y CA -0.947 57.212 58.100 0.099 0.000 1.161 24 Y CB 1.125 39.621 38.460 0.059 0.000 1.155 24 Y HN -0.032 nan 8.280 nan 0.000 0.503 25 Q N 1.800 121.792 119.800 0.321 0.000 2.399 25 Q HA 0.352 4.783 4.340 0.150 0.000 0.276 25 Q C -0.332 175.795 176.000 0.210 0.000 1.098 25 Q CA -0.987 54.959 55.803 0.237 0.000 0.827 25 Q CB 1.859 30.683 28.738 0.142 0.000 1.386 25 Q HN 0.742 nan 8.270 nan 0.000 0.443 26 N N 0.179 118.953 118.700 0.123 0.000 2.783 26 N HA -0.173 4.657 4.740 0.150 0.000 0.247 26 N C -0.868 174.677 175.510 0.058 0.000 1.089 26 N CA 0.422 53.516 53.050 0.073 0.000 0.690 26 N CB -1.656 36.866 38.487 0.059 0.000 0.991 26 N HN 0.509 nan 8.380 nan 0.000 0.552 27 L N 0.267 121.514 121.223 0.041 0.000 2.534 27 L HA 0.117 4.547 4.340 0.150 0.000 0.271 27 L C 0.889 177.690 176.870 -0.115 0.000 1.178 27 L CA 0.564 55.358 54.840 -0.077 0.000 0.907 27 L CB 0.590 42.542 42.059 -0.179 0.000 1.164 27 L HN 0.177 nan 8.230 nan 0.000 0.482 28 S N 5.303 120.931 115.700 -0.120 0.000 2.756 28 S HA 0.477 5.037 4.470 0.150 0.000 0.303 28 S C -2.467 172.069 174.600 -0.107 0.000 1.135 28 S CA -1.498 56.648 58.200 -0.089 0.000 1.066 28 S CB 1.313 64.494 63.200 -0.032 0.000 1.008 28 S HN 0.219 nan 8.310 nan 0.000 0.482 29 P HA -0.010 nan 4.420 nan 0.000 0.263 29 P C 0.651 177.941 177.300 -0.017 0.000 1.175 29 P CA 0.038 63.102 63.100 -0.061 0.000 0.761 29 P CB 0.653 32.344 31.700 -0.015 0.000 0.794 30 V N 1.295 121.211 119.914 0.005 0.000 3.562 30 V HA 0.635 4.845 4.120 0.150 0.000 0.270 30 V C 0.414 176.524 176.094 0.026 0.000 1.418 30 V CA 1.036 63.345 62.300 0.015 0.000 1.033 30 V CB 0.122 31.953 31.823 0.014 0.000 0.820 30 V HN 0.669 nan 8.190 nan 0.000 0.441 31 G N -0.956 107.868 108.800 0.041 0.000 2.338 31 G HA2 0.529 4.579 3.960 0.150 0.000 0.295 31 G HA3 0.529 4.579 3.960 0.150 0.000 0.295 31 G C -1.298 173.636 174.900 0.057 0.000 1.461 31 G CA 0.316 45.440 45.100 0.040 0.000 0.817 31 G HN 0.767 nan 8.290 nan 0.000 0.556 37 S N -1.184 114.483 115.700 -0.055 0.000 2.536 37 S HA 0.732 5.292 4.470 0.150 0.000 0.271 37 S C -1.318 173.421 174.600 0.231 0.000 1.134 37 S CA -0.635 57.617 58.200 0.086 0.000 0.897 37 S CB 1.853 65.142 63.200 0.149 0.000 1.094 37 S HN 1.200 nan 8.310 nan 0.000 0.473 38 V N 1.093 121.140 119.914 0.222 0.000 2.555 38 V HA 0.617 4.827 4.120 0.150 0.000 0.302 38 V C -0.287 175.890 176.094 0.140 0.000 1.038 38 V CA -0.566 61.861 62.300 0.212 0.000 0.887 38 V CB 1.312 33.191 31.823 0.094 0.000 0.991 38 V HN 1.163 nan 8.190 nan 0.000 0.434 39 C N 3.247 122.571 119.300 0.039 0.000 2.507 39 C HA 0.855 5.406 4.460 0.150 0.000 0.319 39 C C 0.753 175.696 174.990 -0.078 0.000 1.208 39 C CA -0.712 58.206 59.018 -0.167 0.000 1.619 39 C CB 1.333 28.713 27.740 -0.600 0.000 2.230 39 C HN 1.040 nan 8.230 nan 0.000 0.492 40 A N 2.081 124.868 122.820 -0.055 0.000 2.322 40 A HA 0.861 5.271 4.320 0.150 0.000 0.269 40 A C -0.028 177.558 177.584 0.003 0.000 1.094 40 A CA 0.210 52.244 52.037 -0.004 0.000 0.807 40 A CB 0.404 19.414 19.000 0.017 0.000 1.047 40 A HN 1.641 nan 8.150 nan 0.000 0.487 41 A N 0.366 123.227 122.820 0.069 0.000 2.610 41 A HA 0.629 5.039 4.320 0.150 0.000 0.291 41 A C -1.355 176.362 177.584 0.222 0.000 1.086 41 A CA -0.489 51.632 52.037 0.140 0.000 0.677 41 A CB 0.596 19.685 19.000 0.148 0.000 1.278 41 A HN 1.428 nan 8.150 nan 0.000 0.414 42 F N 1.489 121.507 119.950 0.115 0.000 2.404 42 F HA 0.497 5.116 4.527 0.153 0.000 0.354 42 F C -0.102 175.773 175.800 0.125 0.000 1.122 42 F CA -0.336 57.723 58.000 0.098 0.000 1.080 42 F CB 1.012 40.043 39.000 0.051 0.000 1.131 42 F HN 0.548 nan 8.300 nan 0.000 0.471 43 D N 4.206 124.404 120.400 -0.336 0.000 2.365 43 D HA 0.071 4.801 4.640 0.150 0.000 0.237 43 D C 1.256 177.284 176.300 -0.454 0.000 1.190 43 D CA 0.108 53.949 54.000 -0.265 0.000 0.867 43 D CB 1.331 42.062 40.800 -0.116 0.000 1.050 43 D HN 0.713 nan 8.370 nan 0.000 0.491 44 T N 1.312 115.765 114.554 -0.167 0.000 2.915 44 T HA -0.123 4.318 4.350 0.150 0.000 0.269 44 T C 1.657 176.322 174.700 -0.059 0.000 1.071 44 T CA 0.613 62.734 62.100 0.034 0.000 1.132 44 T CB 0.080 68.995 68.868 0.079 0.000 0.878 44 T HN 0.238 nan 8.240 nan 0.000 0.479 45 K N 1.218 121.533 120.400 -0.141 0.000 2.097 45 K HA -0.072 4.338 4.320 0.150 0.000 0.205 45 K C 2.420 178.971 176.600 -0.082 0.000 1.050 45 K CA 1.844 58.068 56.287 -0.105 0.000 0.938 45 K CB -0.269 32.152 32.500 -0.133 0.000 0.718 45 K HN 0.683 nan 8.250 nan 0.000 0.442 46 T N -4.810 109.673 114.554 -0.118 0.000 2.969 46 T HA 0.179 4.620 4.350 0.150 0.000 0.250 46 T C 1.172 175.798 174.700 -0.124 0.000 1.021 46 T CA 0.664 62.712 62.100 -0.086 0.000 1.003 46 T CB 0.626 69.466 68.868 -0.048 0.000 1.040 46 T HN 0.249 nan 8.240 nan 0.000 0.492 47 G N 1.584 110.223 108.800 -0.268 0.000 2.160 47 G HA2 -0.187 3.863 3.960 0.150 0.000 0.251 47 G HA3 -0.187 3.863 3.960 0.150 0.000 0.251 47 G C -0.194 174.461 174.900 -0.409 0.000 1.008 47 G CA 0.386 45.272 45.100 -0.356 0.000 0.724 47 G HN 0.662 nan 8.290 nan 0.000 0.514 48 L N -0.280 120.703 121.223 -0.400 0.000 2.330 48 L HA 0.679 5.109 4.340 0.150 0.000 0.271 48 L C 0.860 177.599 176.870 -0.218 0.000 1.013 48 L CA -1.346 53.375 54.840 -0.198 0.000 0.816 48 L CB 1.223 43.264 42.059 -0.030 0.000 1.287 48 L HN -0.070 nan 8.230 nan 0.000 0.435 49 R N 1.615 122.084 120.500 -0.052 0.000 2.390 49 R HA 0.470 4.901 4.340 0.150 0.000 0.291 49 R C -0.606 175.734 176.300 0.068 0.000 1.070 49 R CA -0.245 55.873 56.100 0.030 0.000 1.014 49 R CB 1.415 31.765 30.300 0.083 0.000 1.007 49 R HN 0.529 nan 8.270 nan 0.000 0.466 50 V N -1.129 118.834 119.914 0.082 0.000 3.074 50 V HA 0.871 5.081 4.120 0.150 0.000 0.314 50 V C -0.460 175.665 176.094 0.053 0.000 1.117 50 V CA -1.264 61.085 62.300 0.080 0.000 1.014 50 V CB 2.110 33.988 31.823 0.093 0.000 1.057 50 V HN 0.751 nan 8.190 nan 0.000 0.438 51 A N 2.262 125.103 122.820 0.035 0.000 2.260 51 A HA 0.793 5.203 4.320 0.150 0.000 0.314 51 A C -0.456 177.135 177.584 0.011 0.000 1.257 51 A CA -0.579 51.473 52.037 0.025 0.000 0.871 51 A CB 0.904 19.924 19.000 0.032 0.000 1.166 51 A HN 1.315 nan 8.150 nan 0.000 0.522 52 V N 3.458 123.396 119.914 0.040 0.000 2.370 52 V HA 0.363 4.573 4.120 0.150 0.000 0.283 52 V C 0.295 176.538 176.094 0.248 0.000 1.023 52 V CA -0.606 61.763 62.300 0.115 0.000 0.857 52 V CB 1.368 33.305 31.823 0.190 0.000 0.985 52 V HN 0.865 nan 8.190 nan 0.000 0.443 53 K N 4.734 125.207 120.400 0.121 0.000 2.293 53 K HA 0.386 4.797 4.320 0.150 0.000 0.267 53 K C -0.385 176.114 176.600 -0.168 0.000 1.010 53 K CA -0.658 55.658 56.287 0.047 0.000 0.875 53 K CB 1.021 33.495 32.500 -0.043 0.000 1.106 53 K HN 0.644 nan 8.250 nan 0.000 0.450 54 K N 6.276 126.454 120.400 -0.371 0.000 2.276 54 K HA 0.199 4.609 4.320 0.150 0.000 0.285 54 K C -0.276 175.962 176.600 -0.603 0.000 1.062 54 K CA -0.481 55.258 56.287 -0.914 0.000 0.918 54 K CB 0.569 32.157 32.500 -1.521 0.000 1.055 54 K HN 0.609 nan 8.250 nan 0.000 0.477 55 L N 3.234 124.110 121.223 -0.578 0.000 2.453 55 L HA -0.028 4.402 4.340 0.150 0.000 0.272 55 L C 1.686 178.311 176.870 -0.408 0.000 1.182 55 L CA -0.057 54.527 54.840 -0.426 0.000 0.858 55 L CB 1.271 43.084 42.059 -0.410 0.000 1.120 55 L HN 0.850 nan 8.230 nan 0.000 0.474 56 S N 3.141 118.663 115.700 -0.297 0.000 2.500 56 S HA -0.028 4.532 4.470 0.150 0.000 0.210 56 S C 0.890 175.368 174.600 -0.203 0.000 1.101 56 S CA 0.928 58.997 58.200 -0.218 0.000 1.272 56 S CB 0.164 63.289 63.200 -0.126 0.000 1.071 56 S HN 0.597 nan 8.310 nan 0.000 0.397 57 R N 1.376 121.814 120.500 -0.104 0.000 2.587 57 R HA 0.270 4.700 4.340 0.150 0.000 0.283 57 R C -2.281 173.958 176.300 -0.103 0.000 1.472 57 R CA -1.697 54.343 56.100 -0.100 0.000 1.578 57 R CB 1.113 31.366 30.300 -0.078 0.000 1.130 57 R HN 0.466 nan 8.270 nan 0.000 0.602 58 P HA -0.128 nan 4.420 nan 0.000 0.218 58 P C 0.207 177.006 177.300 -0.835 0.000 1.148 58 P CA 1.341 63.967 63.100 -0.791 0.000 0.822 58 P CB 0.141 31.030 31.700 -1.351 0.000 0.784 59 F N -0.853 119.069 119.950 -0.047 0.000 2.879 59 F HA 0.372 4.986 4.527 0.145 0.000 0.354 59 F C 2.039 177.815 175.800 -0.039 0.000 1.291 59 F CA -0.726 57.259 58.000 -0.026 0.000 1.238 59 F CB -0.560 38.401 39.000 -0.065 0.000 1.005 59 F HN -0.152 nan 8.300 nan 0.000 0.508 60 Q N 0.913 120.717 119.800 0.006 0.000 2.119 60 Q HA -0.048 4.382 4.340 0.150 0.000 0.201 60 Q C 0.590 176.533 176.000 -0.094 0.000 0.972 60 Q CA 1.376 57.099 55.803 -0.132 0.000 0.847 60 Q CB 0.427 28.900 28.738 -0.441 0.000 0.903 60 Q HN 0.527 nan 8.270 nan 0.000 0.433 61 S N -2.758 112.929 115.700 -0.023 0.000 2.688 61 S HA 0.303 4.864 4.470 0.150 0.000 0.275 61 S C 0.690 175.367 174.600 0.128 0.000 1.175 61 S CA -0.797 57.422 58.200 0.031 0.000 0.818 61 S CB 0.030 63.217 63.200 -0.022 0.000 1.157 61 S HN 0.170 nan 8.310 nan 0.000 0.482 62 I N 0.893 121.544 120.570 0.134 0.000 2.286 62 I HA -0.138 4.123 4.170 0.150 0.000 0.248 62 I C 1.698 177.861 176.117 0.078 0.000 1.115 62 I CA 1.077 62.492 61.300 0.191 0.000 1.392 62 I CB -0.354 37.773 38.000 0.212 0.000 1.065 62 I HN 0.562 nan 8.210 nan 0.000 0.418 63 I N 0.061 120.674 120.570 0.072 0.000 2.252 63 I HA -0.248 4.012 4.170 0.150 0.000 0.245 63 I C 2.526 178.662 176.117 0.031 0.000 1.102 63 I CA 1.792 63.114 61.300 0.036 0.000 1.385 63 I CB -1.754 36.291 38.000 0.076 0.000 1.064 63 I HN 0.242 nan 8.210 nan 0.000 0.414 64 H N 1.104 120.134 119.070 -0.066 0.000 2.326 64 H HA 0.030 4.677 4.556 0.152 0.000 0.301 64 H C 2.295 177.558 175.328 -0.109 0.000 1.081 64 H CA 1.776 57.764 56.048 -0.101 0.000 1.334 64 H CB -0.229 29.472 29.762 -0.102 0.000 1.385 64 H HN 0.289 nan 8.280 nan 0.000 0.504 65 A N 0.714 123.609 122.820 0.125 0.000 1.877 65 A HA -0.215 4.195 4.320 0.150 0.000 0.216 65 A C 2.231 179.793 177.584 -0.035 0.000 1.186 65 A CA 1.901 54.087 52.037 0.249 0.000 0.620 65 A CB -0.478 18.809 19.000 0.480 0.000 0.822 65 A HN 0.396 nan 8.150 nan 0.000 0.443 66 K N -0.431 119.677 120.400 -0.486 0.000 2.057 66 K HA -0.191 4.220 4.320 0.150 0.000 0.207 66 K C 2.339 178.731 176.600 -0.346 0.000 1.049 66 K CA 1.555 57.272 56.287 -0.950 0.000 0.931 66 K CB -0.186 31.622 32.500 -1.154 0.000 0.714 66 K HN 0.456 nan 8.250 nan 0.000 0.440 67 R N 0.160 120.527 120.500 -0.222 0.000 2.073 67 R HA -0.111 4.319 4.340 0.150 0.000 0.234 67 R C 1.915 178.129 176.300 -0.143 0.000 1.134 67 R CA 2.231 58.237 56.100 -0.156 0.000 0.952 67 R CB -0.553 29.628 30.300 -0.199 0.000 0.850 67 R HN 0.137 nan 8.270 nan 0.000 0.433 68 T N 0.120 114.581 114.554 -0.155 0.000 2.635 68 T HA -0.261 4.179 4.350 0.150 0.000 0.267 68 T C 1.432 176.126 174.700 -0.009 0.000 1.040 68 T CA 1.868 63.888 62.100 -0.132 0.000 1.156 68 T CB -0.593 68.141 68.868 -0.222 0.000 0.863 68 T HN 0.446 nan 8.240 nan 0.000 0.430 69 Y N 1.965 122.223 120.300 -0.071 0.000 2.145 69 Y HA -0.188 4.468 4.550 0.177 0.000 0.286 69 Y C 2.814 178.575 175.900 -0.230 0.000 1.145 69 Y CA 1.789 59.833 58.100 -0.093 0.000 1.148 69 Y CB -0.139 38.273 38.460 -0.080 0.000 0.981 69 Y HN -0.008 nan 8.280 nan 0.000 0.507 70 R N 0.629 121.016 120.500 -0.188 0.000 2.096 70 R HA -0.274 4.156 4.340 0.150 0.000 0.240 70 R C 2.354 178.572 176.300 -0.137 0.000 1.139 70 R CA 2.250 58.288 56.100 -0.105 0.000 0.952 70 R CB -0.523 29.866 30.300 0.148 0.000 0.854 70 R HN 0.591 nan 8.270 nan 0.000 0.436 71 E N 0.313 120.433 120.200 -0.134 0.000 2.072 71 E HA -0.184 4.256 4.350 0.150 0.000 0.191 71 E C 2.194 178.692 176.600 -0.170 0.000 0.985 71 E CA 0.924 57.237 56.400 -0.145 0.000 0.801 71 E CB -0.124 29.498 29.700 -0.131 0.000 0.750 71 E HN 0.432 nan 8.360 nan 0.000 0.452 72 L N 0.644 121.765 121.223 -0.171 0.000 2.012 72 L HA -0.218 4.212 4.340 0.150 0.000 0.210 72 L C 2.778 179.538 176.870 -0.183 0.000 1.073 72 L CA 1.303 56.048 54.840 -0.158 0.000 0.748 72 L CB -0.305 41.695 42.059 -0.100 0.000 0.891 72 L HN 0.208 nan 8.230 nan 0.000 0.431 73 R N -0.200 120.108 120.500 -0.320 0.000 2.083 73 R HA -0.201 4.229 4.340 0.150 0.000 0.237 73 R C 2.188 178.458 176.300 -0.051 0.000 1.137 73 R CA 1.400 57.343 56.100 -0.262 0.000 0.951 73 R CB -1.091 28.868 30.300 -0.568 0.000 0.851 73 R HN 0.376 nan 8.270 nan 0.000 0.434 74 L N 0.645 121.797 121.223 -0.117 0.000 1.971 74 L HA -0.214 4.216 4.340 0.150 0.000 0.215 74 L C 2.536 179.246 176.870 -0.266 0.000 1.072 74 L CA 1.430 56.095 54.840 -0.292 0.000 0.758 74 L CB -0.378 41.450 42.059 -0.385 0.000 0.889 74 L HN 0.153 nan 8.230 nan 0.000 0.433 75 L N -0.888 120.216 121.223 -0.199 0.000 2.141 75 L HA -0.236 4.194 4.340 0.150 0.000 0.209 75 L C 2.521 179.379 176.870 -0.020 0.000 1.094 75 L CA 1.216 55.982 54.840 -0.124 0.000 0.763 75 L CB -0.419 41.572 42.059 -0.113 0.000 0.908 75 L HN 0.232 nan 8.230 nan 0.000 0.437 76 K N -1.071 119.342 120.400 0.022 0.000 2.209 76 K HA -0.223 4.187 4.320 0.150 0.000 0.204 76 K C 1.927 178.616 176.600 0.148 0.000 1.048 76 K CA 1.213 57.584 56.287 0.140 0.000 0.940 76 K CB -0.136 32.465 32.500 0.169 0.000 0.729 76 K HN 0.300 nan 8.250 nan 0.000 0.451 77 H N -0.469 118.602 119.070 0.001 0.000 2.497 77 H HA 0.140 5.365 4.556 1.116 0.000 0.282 77 H C 0.055 175.411 175.328 0.046 0.000 1.003 77 H CA 0.334 56.386 56.048 0.007 0.000 1.307 77 H CB 0.402 30.094 29.762 -0.118 0.000 1.437 77 H HN -0.103 nan 8.280 nan 0.000 0.544 78 M N 1.976 121.627 119.600 0.084 0.000 2.266 78 M HA 0.142 4.712 4.480 0.150 0.000 0.340 78 M C -0.702 175.641 176.300 0.071 0.000 1.486 78 M CA 0.566 55.952 55.300 0.143 0.000 1.209 78 M CB 0.345 32.985 32.600 0.067 0.000 1.714 78 M HN 0.149 nan 8.290 nan 0.000 0.459 79 K N 3.121 123.550 120.400 0.048 0.000 2.687 79 K HA 0.414 4.824 4.320 0.150 0.000 0.197 79 K C -1.126 175.336 176.600 -0.230 0.000 1.049 79 K CA -0.369 55.891 56.287 -0.045 0.000 1.030 79 K CB 1.208 33.710 32.500 0.003 0.000 1.261 79 K HN 0.643 nan 8.250 nan 0.000 0.565 80 H N -0.311 118.527 119.070 -0.388 0.000 3.086 80 H HA 0.094 4.738 4.556 0.147 0.000 0.353 80 H C 0.232 175.417 175.328 -0.238 0.000 1.134 80 H CA -0.414 55.338 56.048 -0.494 0.000 1.248 80 H CB 1.463 30.589 29.762 -1.059 0.000 1.878 80 H HN 0.365 nan 8.280 nan 0.000 0.527 81 E N 2.095 122.075 120.200 -0.366 0.000 2.130 81 E HA -0.216 4.224 4.350 0.150 0.000 0.196 81 E C 0.213 176.824 176.600 0.019 0.000 0.998 81 E CA 1.753 58.067 56.400 -0.144 0.000 0.806 81 E CB 0.004 29.593 29.700 -0.186 0.000 0.738 81 E HN 0.570 nan 8.360 nan 0.000 0.459 82 N N -0.248 118.584 118.700 0.220 0.000 2.295 82 N HA 0.092 4.922 4.740 0.150 0.000 0.221 82 N C -1.337 174.195 175.510 0.036 0.000 1.129 82 N CA -0.211 52.896 53.050 0.095 0.000 0.836 82 N CB 1.164 39.666 38.487 0.024 0.000 1.040 82 N HN -0.150 nan 8.380 nan 0.000 0.494 83 V N 1.163 121.119 119.914 0.071 0.000 2.686 83 V HA 0.272 4.482 4.120 0.150 0.000 0.306 83 V C -0.035 176.123 176.094 0.107 0.000 1.065 83 V CA -1.075 61.276 62.300 0.085 0.000 0.894 83 V CB 2.019 33.903 31.823 0.101 0.000 1.004 83 V HN 0.089 nan 8.190 nan 0.000 0.424 84 I N 3.746 124.401 120.570 0.142 0.000 2.826 84 I HA 0.226 4.487 4.170 0.150 0.000 0.295 84 I C 1.016 177.190 176.117 0.096 0.000 1.213 84 I CA 1.227 62.599 61.300 0.121 0.000 1.436 84 I CB 0.140 38.220 38.000 0.134 0.000 1.348 84 I HN 0.843 nan 8.210 nan 0.000 0.570 85 G N 6.589 115.424 108.800 0.058 0.000 2.658 85 G HA2 0.635 4.685 3.960 0.150 0.000 0.292 85 G HA3 0.635 4.685 3.960 0.150 0.000 0.292 85 G C -1.127 173.776 174.900 0.005 0.000 1.320 85 G CA -0.780 44.342 45.100 0.036 0.000 0.933 85 G HN 0.442 nan 8.290 nan 0.000 0.476 86 L N 1.307 122.550 121.223 0.035 0.000 2.264 86 L HA 0.227 4.657 4.340 0.150 0.000 0.289 86 L C 0.788 177.723 176.870 0.109 0.000 1.044 86 L CA -0.780 54.065 54.840 0.008 0.000 0.807 86 L CB 1.635 43.664 42.059 -0.050 0.000 1.192 86 L HN 0.370 nan 8.230 nan 0.000 0.425 87 L N 2.189 123.417 121.223 0.010 0.000 2.162 87 L HA 0.172 4.602 4.340 0.150 0.000 0.205 87 L C 0.388 177.407 176.870 0.249 0.000 1.086 87 L CA 1.385 56.270 54.840 0.075 0.000 0.778 87 L CB -0.359 41.663 42.059 -0.062 0.000 0.928 87 L HN 0.612 nan 8.230 nan 0.000 0.446 88 D N -2.826 117.604 120.400 0.049 0.000 2.648 88 D HA 0.420 5.150 4.640 0.150 0.000 0.244 88 D C -1.602 174.480 176.300 -0.364 0.000 1.244 88 D CA -0.234 53.768 54.000 0.003 0.000 0.772 88 D CB 2.167 43.148 40.800 0.302 0.000 1.379 88 D HN -0.293 nan 8.370 nan 0.000 0.428 89 V N 2.979 122.643 119.914 -0.417 0.000 2.777 89 V HA 0.874 5.084 4.120 0.150 0.000 0.306 89 V C -1.658 174.442 176.094 0.010 0.000 1.112 89 V CA -0.480 61.615 62.300 -0.342 0.000 0.917 89 V CB 1.186 32.707 31.823 -0.505 0.000 1.018 89 V HN 0.535 nan 8.190 nan 0.000 0.426 90 F N 2.670 122.672 119.950 0.086 0.000 2.662 90 F HA 0.922 5.540 4.527 0.152 0.000 0.312 90 F C -0.723 175.270 175.800 0.322 0.000 1.113 90 F CA -0.669 57.451 58.000 0.200 0.000 0.951 90 F CB 1.821 40.959 39.000 0.230 0.000 1.344 90 F HN 0.547 nan 8.300 nan 0.000 0.462 91 T N 0.755 115.682 114.554 0.623 0.000 2.912 91 T HA 0.523 4.963 4.350 0.150 0.000 0.299 91 T C -2.477 172.412 174.700 0.315 0.000 1.052 91 T CA -1.806 60.623 62.100 0.549 0.000 0.996 91 T CB 1.924 71.160 68.868 0.613 0.000 1.070 91 T HN 0.477 nan 8.240 nan 0.000 0.465 92 P HA 0.207 nan 4.420 nan 0.000 0.225 92 P C 0.196 177.315 177.300 -0.302 0.000 1.156 92 P CA 0.160 62.857 63.100 -0.671 0.000 0.787 92 P CB -0.112 31.328 31.700 -0.433 0.000 0.802 93 A N 1.043 123.879 122.820 0.027 0.000 2.546 93 A HA 0.049 4.460 4.320 0.150 0.000 0.243 93 A C 0.294 177.931 177.584 0.088 0.000 1.063 93 A CA 0.207 52.305 52.037 0.102 0.000 0.757 93 A CB -0.420 18.750 19.000 0.283 0.000 0.991 93 A HN 0.121 nan 8.150 nan 0.000 0.503 94 R N 2.626 123.153 120.500 0.045 0.000 2.254 94 R HA 0.526 4.957 4.340 0.150 0.000 0.318 94 R C 0.312 176.641 176.300 0.048 0.000 1.031 94 R CA 0.585 56.721 56.100 0.061 0.000 0.905 94 R CB 1.036 31.356 30.300 0.033 0.000 1.050 94 R HN 1.518 nan 8.270 nan 0.000 0.456 95 S N 1.483 117.225 115.700 0.070 0.000 3.377 95 S HA -0.169 4.391 4.470 0.150 0.000 0.846 95 S C 0.352 174.758 174.600 -0.324 0.000 1.142 95 S CA 0.039 58.212 58.200 -0.044 0.000 1.051 95 S CB -0.264 62.913 63.200 -0.039 0.000 0.704 95 S HN 0.676 nan 8.310 nan 0.000 0.286 96 L N 1.748 122.616 121.223 -0.591 0.000 2.131 96 L HA 0.067 4.497 4.340 0.150 0.000 0.210 96 L C 2.371 179.057 176.870 -0.306 0.000 1.092 96 L CA 2.672 57.036 54.840 -0.793 0.000 0.759 96 L CB -1.069 40.643 42.059 -0.578 0.000 0.903 96 L HN 0.863 nan 8.230 nan 0.000 0.435 97 E N 0.009 120.099 120.200 -0.182 0.000 2.085 97 E HA -0.229 4.211 4.350 0.150 0.000 0.194 97 E C 2.096 178.666 176.600 -0.050 0.000 0.994 97 E CA 1.922 58.266 56.400 -0.093 0.000 0.801 97 E CB -0.201 29.460 29.700 -0.064 0.000 0.743 97 E HN 0.629 nan 8.360 nan 0.000 0.453 98 E N -0.317 119.866 120.200 -0.029 0.000 2.230 98 E HA -0.046 4.394 4.350 0.150 0.000 0.192 98 E C 0.010 176.668 176.600 0.096 0.000 0.987 98 E CA -0.282 56.133 56.400 0.024 0.000 0.841 98 E CB -0.036 29.682 29.700 0.031 0.000 0.783 98 E HN 0.146 nan 8.360 nan 0.000 0.481 99 F N 2.243 122.134 119.950 -0.100 0.000 2.514 99 F HA -0.109 4.506 4.527 0.147 0.000 0.399 99 F C 0.681 176.533 175.800 0.087 0.000 1.011 99 F CA 0.657 58.649 58.000 -0.012 0.000 1.109 99 F CB -0.057 38.859 39.000 -0.139 0.000 0.980 99 F HN -0.161 nan 8.300 nan 0.000 0.538 100 N N 2.140 120.782 118.700 -0.096 0.000 1.997 100 N HA 0.089 4.919 4.740 0.150 0.000 0.225 100 N C -1.739 173.655 175.510 -0.194 0.000 1.383 100 N CA -0.155 52.823 53.050 -0.119 0.000 0.770 100 N CB 0.345 38.828 38.487 -0.006 0.000 1.178 100 N HN 0.393 nan 8.380 nan 0.000 0.515 101 D N 0.385 120.689 120.400 -0.161 0.000 2.787 101 D HA 0.377 5.107 4.640 0.150 0.000 0.246 101 D C -0.994 175.309 176.300 0.006 0.000 1.150 101 D CA -0.266 53.658 54.000 -0.127 0.000 0.864 101 D CB 2.735 43.563 40.800 0.046 0.000 1.481 101 D HN -0.230 nan 8.370 nan 0.000 0.509 102 V N 2.799 122.592 119.914 -0.201 0.000 2.531 102 V HA 0.386 4.596 4.120 0.150 0.000 0.301 102 V C -1.104 174.768 176.094 -0.370 0.000 1.034 102 V CA -0.722 61.533 62.300 -0.075 0.000 0.865 102 V CB 1.289 33.075 31.823 -0.061 0.000 0.995 102 V HN 0.384 nan 8.190 nan 0.000 0.424 103 Y N 4.589 124.612 120.300 -0.460 0.000 2.377 103 Y HA 0.743 5.382 4.550 0.149 0.000 0.339 103 Y C -0.093 175.425 175.900 -0.636 0.000 1.011 103 Y CA -0.911 56.777 58.100 -0.686 0.000 1.093 103 Y CB 1.731 39.407 38.460 -1.307 0.000 1.201 103 Y HN 0.418 nan 8.280 nan 0.000 0.455 104 L N 3.622 124.672 121.223 -0.289 0.000 2.346 104 L HA 0.812 5.242 4.340 0.150 0.000 0.276 104 L C -1.073 175.694 176.870 -0.172 0.000 1.006 104 L CA -1.116 53.579 54.840 -0.242 0.000 0.817 104 L CB 1.898 43.844 42.059 -0.189 0.000 1.272 104 L HN 0.296 nan 8.230 nan 0.000 0.421 105 V N 1.123 120.939 119.914 -0.163 0.000 2.588 105 V HA 0.687 4.898 4.120 0.150 0.000 0.304 105 V C -0.186 175.853 176.094 -0.091 0.000 1.042 105 V CA -0.376 61.858 62.300 -0.110 0.000 0.877 105 V CB 1.883 33.644 31.823 -0.105 0.000 0.996 105 V HN 0.845 nan 8.190 nan 0.000 0.425 106 T N 1.553 116.064 114.554 -0.072 0.000 2.812 106 T HA 0.502 4.942 4.350 0.150 0.000 0.294 106 T C -0.725 173.933 174.700 -0.069 0.000 1.159 106 T CA -0.567 61.474 62.100 -0.098 0.000 1.008 106 T CB 1.174 70.017 68.868 -0.041 0.000 1.289 106 T HN 0.807 nan 8.240 nan 0.000 0.514 107 H N 1.087 120.178 119.070 0.034 0.000 2.964 107 H HA 0.300 4.946 4.556 0.151 0.000 0.328 107 H C 0.174 175.516 175.328 0.023 0.000 1.030 107 H CA -0.455 55.609 56.048 0.028 0.000 1.445 107 H CB 0.398 30.173 29.762 0.022 0.000 1.449 107 H HN 0.229 nan 8.280 nan 0.000 0.581 108 L N 2.966 124.279 121.223 0.150 0.000 2.456 108 L HA -0.066 4.364 4.340 0.150 0.000 0.272 108 L C 0.472 177.388 176.870 0.077 0.000 1.189 108 L CA 0.358 55.251 54.840 0.089 0.000 0.846 108 L CB 0.493 42.595 42.059 0.073 0.000 1.111 108 L HN 0.778 nan 8.230 nan 0.000 0.475 109 M N 2.295 121.928 119.600 0.054 0.000 2.925 109 M HA 0.321 4.891 4.480 0.150 0.000 0.249 109 M C 1.427 177.743 176.300 0.026 0.000 1.439 109 M CA 1.075 56.398 55.300 0.038 0.000 1.217 109 M CB -0.619 31.999 32.600 0.030 0.000 1.245 109 M HN 0.864 nan 8.290 nan 0.000 0.552 110 G N 0.300 109.114 108.800 0.024 0.000 2.424 110 G HA2 -0.071 3.980 3.960 0.150 0.000 0.207 110 G HA3 -0.071 3.980 3.960 0.150 0.000 0.207 110 G C 0.203 175.110 174.900 0.012 0.000 1.061 110 G CA 0.296 45.408 45.100 0.020 0.000 0.657 110 G HN 0.872 nan 8.290 nan 0.000 0.508 111 A N -0.111 122.712 122.820 0.006 0.000 2.593 111 A HA 0.765 5.175 4.320 0.150 0.000 0.290 111 A C -0.983 176.594 177.584 -0.011 0.000 1.126 111 A CA 0.510 52.547 52.037 -0.001 0.000 0.695 111 A CB 1.294 20.294 19.000 -0.001 0.000 1.290 111 A HN 1.088 nan 8.150 nan 0.000 0.414 112 D N -1.010 119.380 120.400 -0.016 0.000 2.525 112 D HA 0.489 5.220 4.640 0.150 0.000 0.249 112 D C 0.439 176.718 176.300 -0.035 0.000 1.072 112 D CA -0.666 53.315 54.000 -0.032 0.000 1.067 112 D CB 0.548 41.326 40.800 -0.037 0.000 1.282 112 D HN 0.214 nan 8.370 nan 0.000 0.587 113 L N 0.257 121.448 121.223 -0.053 0.000 2.291 113 L HA 0.051 4.481 4.340 0.150 0.000 0.214 113 L C 1.558 178.411 176.870 -0.028 0.000 1.120 113 L CA 1.360 56.170 54.840 -0.049 0.000 0.799 113 L CB -0.965 41.048 42.059 -0.076 0.000 0.925 113 L HN 0.556 nan 8.230 nan 0.000 0.446 114 N N -0.558 118.127 118.700 -0.025 0.000 2.270 114 N HA -0.154 4.676 4.740 0.150 0.000 0.181 114 N C 1.064 176.582 175.510 0.014 0.000 1.016 114 N CA 0.740 53.794 53.050 0.007 0.000 0.870 114 N CB 0.131 38.629 38.487 0.018 0.000 0.979 114 N HN 0.432 nan 8.380 nan 0.000 0.431 115 N N 0.972 119.674 118.700 0.003 0.000 2.520 115 N HA -0.071 4.759 4.740 0.150 0.000 0.185 115 N C 1.334 176.845 175.510 0.002 0.000 1.068 115 N CA 0.438 53.491 53.050 0.005 0.000 0.911 115 N CB 0.088 38.576 38.487 0.001 0.000 0.961 115 N HN 0.357 nan 8.380 nan 0.000 0.446 116 I N 0.484 121.052 120.570 -0.002 0.000 2.628 116 I HA -0.087 4.173 4.170 0.150 0.000 0.255 116 I C 2.429 178.547 176.117 0.002 0.000 1.119 116 I CA 0.463 61.759 61.300 -0.007 0.000 1.448 116 I CB -1.258 36.733 38.000 -0.016 0.000 1.133 116 I HN -0.091 nan 8.210 nan 0.000 0.438 117 V N 0.531 120.453 119.914 0.013 0.000 2.280 117 V HA -0.343 3.868 4.120 0.150 0.000 0.258 117 V C 2.237 178.343 176.094 0.020 0.000 1.081 117 V CA 2.991 65.305 62.300 0.024 0.000 1.070 117 V CB -0.821 31.029 31.823 0.043 0.000 0.666 117 V HN 0.452 nan 8.190 nan 0.000 0.450 118 K N -2.641 117.769 120.400 0.017 0.000 3.157 118 K HA 0.300 4.710 4.320 0.150 0.000 0.227 118 K C 0.421 177.033 176.600 0.019 0.000 2.067 118 K CA 0.606 56.906 56.287 0.023 0.000 1.439 118 K CB 0.307 32.820 32.500 0.022 0.000 2.372 118 K HN 0.681 nan 8.250 nan 0.000 0.557 119 C N 0.222 119.530 119.300 0.013 0.000 0.168 119 C HA -0.209 4.341 4.460 0.150 0.000 0.017 119 C C -0.240 174.752 174.990 0.004 0.000 0.171 119 C CA 0.418 59.440 59.018 0.007 0.000 0.499 119 C CB -1.707 26.036 27.740 0.005 0.000 3.212 119 C HN 0.740 nan 8.230 nan 0.000 1.118 120 Q N 0.675 120.472 119.800 -0.005 0.000 2.380 120 Q HA 0.122 4.552 4.340 0.150 0.000 0.338 120 Q C 0.045 176.046 176.000 0.001 0.000 1.193 120 Q CA 1.272 57.068 55.803 -0.011 0.000 1.023 120 Q CB 0.303 29.019 28.738 -0.037 0.000 1.252 120 Q HN 0.352 nan 8.270 nan 0.000 0.422 121 K N 2.388 122.793 120.400 0.008 0.000 2.240 121 K HA 0.318 4.728 4.320 0.150 0.000 0.271 121 K C -1.232 175.392 176.600 0.041 0.000 1.018 121 K CA -0.298 56.003 56.287 0.024 0.000 0.874 121 K CB 0.540 33.056 32.500 0.026 0.000 1.098 121 K HN 0.558 nan 8.250 nan 0.000 0.458 122 L N 4.589 125.847 121.223 0.058 0.000 2.265 122 L HA 0.223 4.653 4.340 0.150 0.000 0.288 122 L C 1.096 178.059 176.870 0.155 0.000 1.058 122 L CA -0.534 54.368 54.840 0.104 0.000 0.809 122 L CB 1.095 43.214 42.059 0.099 0.000 1.179 122 L HN 0.715 nan 8.230 nan 0.000 0.429 123 T N -1.895 112.806 114.554 0.246 0.000 2.788 123 T HA 0.013 4.453 4.350 0.150 0.000 0.287 123 T C 0.799 175.601 174.700 0.170 0.000 1.007 123 T CA -0.532 61.684 62.100 0.194 0.000 1.005 123 T CB 1.456 70.436 68.868 0.187 0.000 1.012 123 T HN 0.596 nan 8.240 nan 0.000 0.530 124 D N -0.167 120.299 120.400 0.110 0.000 2.117 124 D HA -0.136 4.594 4.640 0.150 0.000 0.197 124 D C 1.703 178.054 176.300 0.085 0.000 0.987 124 D CA 1.424 55.499 54.000 0.125 0.000 0.829 124 D CB -0.337 40.535 40.800 0.119 0.000 0.961 124 D HN 0.798 nan 8.370 nan 0.000 0.460 125 D N -1.425 118.966 120.400 -0.015 0.000 2.149 125 D HA -0.185 4.545 4.640 0.150 0.000 0.198 125 D C 1.639 177.946 176.300 0.012 0.000 0.990 125 D CA 1.397 55.369 54.000 -0.047 0.000 0.839 125 D CB -0.132 40.573 40.800 -0.157 0.000 0.948 125 D HN 0.446 nan 8.370 nan 0.000 0.460 126 H N -1.000 118.156 119.070 0.143 0.000 2.389 126 H HA -0.045 4.601 4.556 0.150 0.000 0.299 126 H C 2.297 177.722 175.328 0.162 0.000 1.081 126 H CA 1.662 57.812 56.048 0.169 0.000 1.345 126 H CB -0.036 29.802 29.762 0.126 0.000 1.393 126 H HN 0.193 nan 8.280 nan 0.000 0.520 127 V N -0.845 119.224 119.914 0.260 0.000 2.358 127 V HA -0.244 3.967 4.120 0.150 0.000 0.246 127 V C 1.893 178.145 176.094 0.263 0.000 1.047 127 V CA 1.536 63.975 62.300 0.233 0.000 1.035 127 V CB -0.697 31.264 31.823 0.229 0.000 0.658 127 V HN 0.357 nan 8.190 nan 0.000 0.452 128 Q N -0.392 119.530 119.800 0.203 0.000 2.045 128 Q HA -0.206 4.224 4.340 0.150 0.000 0.206 128 Q C 2.121 178.201 176.000 0.132 0.000 0.991 128 Q CA 2.508 58.376 55.803 0.109 0.000 0.851 128 Q CB -0.427 28.282 28.738 -0.047 0.000 0.911 128 Q HN 0.714 nan 8.270 nan 0.000 0.418 129 F N 0.791 120.603 119.950 -0.230 0.000 2.113 129 F HA -0.184 4.434 4.527 0.152 0.000 0.297 129 F C 1.763 177.466 175.800 -0.162 0.000 1.103 129 F CA 0.886 58.574 58.000 -0.519 0.000 1.248 129 F CB -0.433 38.384 39.000 -0.306 0.000 0.999 129 F HN 0.007 nan 8.300 nan 0.000 0.475 130 L N 0.534 121.672 121.223 -0.141 0.000 1.990 130 L HA -0.262 4.169 4.340 0.150 0.000 0.213 130 L C 2.502 179.291 176.870 -0.135 0.000 1.072 130 L CA 1.556 56.280 54.840 -0.194 0.000 0.755 130 L CB -1.452 40.584 42.059 -0.040 0.000 0.889 130 L HN 0.142 nan 8.230 nan 0.000 0.432 131 I N -1.865 118.724 120.570 0.032 0.000 2.315 131 I HA -0.314 3.946 4.170 0.150 0.000 0.248 131 I C 2.503 178.540 176.117 -0.133 0.000 1.117 131 I CA 1.159 62.495 61.300 0.061 0.000 1.404 131 I CB -1.362 36.822 38.000 0.306 0.000 1.071 131 I HN 0.305 nan 8.210 nan 0.000 0.419 132 Y N 2.302 122.416 120.300 -0.310 0.000 2.128 132 Y HA -0.301 4.341 4.550 0.154 0.000 0.284 132 Y C 2.738 178.390 175.900 -0.414 0.000 1.154 132 Y CA 1.994 59.703 58.100 -0.651 0.000 1.149 132 Y CB -0.306 37.861 38.460 -0.488 0.000 0.976 132 Y HN 0.237 nan 8.280 nan 0.000 0.505 133 Q N -0.120 119.473 119.800 -0.346 0.000 2.119 133 Q HA -0.155 4.275 4.340 0.150 0.000 0.201 133 Q C 2.315 178.110 176.000 -0.342 0.000 0.972 133 Q CA 1.943 57.532 55.803 -0.355 0.000 0.847 133 Q CB -0.185 28.330 28.738 -0.373 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.598 120.983 120.570 -0.309 0.000 2.163 134 I HA -0.310 3.950 4.170 0.150 0.000 0.243 134 I C 2.123 178.054 176.117 -0.310 0.000 1.085 134 I CA 1.234 62.369 61.300 -0.274 0.000 1.347 134 I CB -0.254 37.613 38.000 -0.222 0.000 1.044 134 I HN 0.186 nan 8.210 nan 0.000 0.408 135 L N 0.007 121.014 121.223 -0.359 0.000 2.141 135 L HA -0.173 4.257 4.340 0.150 0.000 0.209 135 L C 2.733 179.375 176.870 -0.379 0.000 1.094 135 L CA 1.069 55.695 54.840 -0.356 0.000 0.763 135 L CB -0.517 41.304 42.059 -0.396 0.000 0.908 135 L HN 0.201 nan 8.230 nan 0.000 0.437 136 R N 0.179 120.387 120.500 -0.486 0.000 2.066 136 R HA -0.122 4.308 4.340 0.150 0.000 0.232 136 R C 2.298 178.432 176.300 -0.276 0.000 1.131 136 R CA 1.445 57.331 56.100 -0.357 0.000 0.955 136 R CB -0.442 29.610 30.300 -0.414 0.000 0.851 136 R HN 0.369 nan 8.270 nan 0.000 0.432 137 G N 0.943 109.552 108.800 -0.318 0.000 2.402 137 G HA2 -0.248 3.802 3.960 0.150 0.000 0.216 137 G HA3 -0.248 3.802 3.960 0.150 0.000 0.216 137 G C 1.268 175.980 174.900 -0.314 0.000 1.162 137 G CA 0.415 45.253 45.100 -0.437 0.000 0.777 137 G HN 0.245 nan 8.290 nan 0.000 0.539 138 L N 0.919 121.957 121.223 -0.309 0.000 2.046 138 L HA 0.023 4.453 4.340 0.150 0.000 0.208 138 L C 2.708 179.337 176.870 -0.402 0.000 1.077 138 L CA 2.221 56.822 54.840 -0.399 0.000 0.747 138 L CB -0.476 41.326 42.059 -0.428 0.000 0.896 138 L HN 0.271 nan 8.230 nan 0.000 0.432 139 K N -1.675 118.582 120.400 -0.238 0.000 2.032 139 K HA -0.292 4.118 4.320 0.150 0.000 0.209 139 K C 2.315 178.902 176.600 -0.023 0.000 1.048 139 K CA 2.092 58.323 56.287 -0.093 0.000 0.927 139 K CB -0.511 31.962 32.500 -0.043 0.000 0.712 139 K HN 0.402 nan 8.250 nan 0.000 0.441 140 Y N 1.452 121.635 120.300 -0.195 0.000 2.114 140 Y HA -0.208 4.435 4.550 0.155 0.000 0.284 140 Y C 1.963 177.829 175.900 -0.056 0.000 1.143 140 Y CA 1.912 59.926 58.100 -0.144 0.000 1.135 140 Y CB -0.221 38.000 38.460 -0.398 0.000 0.980 140 Y HN 0.010 nan 8.280 nan 0.000 0.499 141 I N -0.215 120.390 120.570 0.059 0.000 2.118 141 I HA -0.424 3.836 4.170 0.150 0.000 0.241 141 I C 2.290 178.473 176.117 0.110 0.000 1.070 141 I CA 2.117 63.475 61.300 0.096 0.000 1.327 141 I CB -0.724 37.390 38.000 0.191 0.000 1.034 141 I HN 0.385 nan 8.210 nan 0.000 0.405 142 H N -0.130 118.949 119.070 0.016 0.000 2.421 142 H HA -0.127 4.515 4.556 0.144 0.000 0.298 142 H C 2.461 177.782 175.328 -0.013 0.000 1.087 142 H CA 1.191 57.248 56.048 0.014 0.000 1.330 142 H CB 0.050 29.822 29.762 0.017 0.000 1.388 142 H HN 0.413 nan 8.280 nan 0.000 0.526 143 S N 0.427 116.168 115.700 0.069 0.000 2.481 143 S HA 0.029 4.589 4.470 0.150 0.000 0.231 143 S C 1.978 176.564 174.600 -0.024 0.000 0.996 143 S CA 0.465 58.668 58.200 0.006 0.000 0.942 143 S CB 0.163 63.344 63.200 -0.032 0.000 0.768 143 S HN 0.392 nan 8.310 nan 0.000 0.520 144 A N 0.857 123.648 122.820 -0.049 0.000 2.278 144 A HA 0.336 4.746 4.320 0.150 0.000 0.212 144 A C 0.742 178.368 177.584 0.070 0.000 1.213 144 A CA 0.428 52.462 52.037 -0.004 0.000 0.840 144 A CB -0.784 18.169 19.000 -0.078 0.000 0.866 144 A HN 0.476 nan 8.150 nan 0.000 0.489 145 D N -1.262 119.175 120.400 0.063 0.000 2.772 145 D HA -0.155 4.575 4.640 0.150 0.000 0.233 145 D C -0.431 175.924 176.300 0.092 0.000 1.143 145 D CA 0.866 54.903 54.000 0.063 0.000 0.700 145 D CB -1.512 39.313 40.800 0.042 0.000 1.076 145 D HN 0.539 nan 8.370 nan 0.000 0.430 146 I N 0.620 121.264 120.570 0.123 0.000 2.412 146 I HA 0.393 4.653 4.170 0.150 0.000 0.296 146 I C 0.673 176.920 176.117 0.216 0.000 0.987 146 I CA -0.978 60.413 61.300 0.153 0.000 1.180 146 I CB 1.524 39.596 38.000 0.120 0.000 1.340 146 I HN -0.068 nan 8.210 nan 0.000 0.455 147 I N 4.979 125.658 120.570 0.181 0.000 2.377 147 I HA 0.173 4.433 4.170 0.150 0.000 0.293 147 I C 1.194 177.467 176.117 0.259 0.000 0.987 147 I CA -0.488 60.934 61.300 0.202 0.000 1.185 147 I CB 1.468 39.532 38.000 0.108 0.000 1.341 147 I HN 0.684 nan 8.210 nan 0.000 0.455 148 H N 6.808 125.998 119.070 0.201 0.000 2.307 148 H HA 0.020 4.667 4.556 0.151 0.000 0.303 148 H C 1.184 176.556 175.328 0.074 0.000 1.073 148 H CA 1.933 58.060 56.048 0.131 0.000 1.338 148 H CB 0.434 30.150 29.762 -0.077 0.000 1.389 148 H HN 0.664 nan 8.280 nan 0.000 0.503 149 R N -1.039 119.619 120.500 0.263 0.000 3.603 149 R HA -0.165 4.265 4.340 0.150 0.000 0.479 149 R C -0.350 176.044 176.300 0.157 0.000 0.745 149 R CA 1.326 57.507 56.100 0.134 0.000 1.476 149 R CB -1.383 28.957 30.300 0.066 0.000 2.147 149 R HN 0.341 nan 8.270 nan 0.000 0.447 150 D N 0.062 120.674 120.400 0.355 0.000 2.865 150 D HA 0.178 4.909 4.640 0.150 0.000 0.347 150 D C -1.194 175.184 176.300 0.129 0.000 1.498 150 D CA -0.291 53.839 54.000 0.217 0.000 0.787 150 D CB 0.381 41.269 40.800 0.147 0.000 1.190 150 D HN -0.085 nan 8.370 nan 0.000 0.445 151 L N 2.203 123.382 121.223 -0.072 0.000 2.360 151 L HA 0.378 4.808 4.340 0.150 0.000 0.276 151 L C 0.302 177.040 176.870 -0.221 0.000 1.121 151 L CA 0.527 55.161 54.840 -0.343 0.000 0.845 151 L CB 0.177 42.021 42.059 -0.358 0.000 1.143 151 L HN 0.199 nan 8.230 nan 0.000 0.452 152 K N 2.990 123.193 120.400 -0.328 0.000 2.625 152 K HA 0.436 4.847 4.320 0.150 0.000 0.284 152 K C -2.797 173.534 176.600 -0.448 0.000 0.984 152 K CA -1.407 54.541 56.287 -0.564 0.000 0.865 152 K CB 0.853 33.070 32.500 -0.472 0.000 1.468 152 K HN -0.009 nan 8.250 nan 0.000 0.407 153 P HA -0.272 nan 4.420 nan 0.000 0.216 153 P C 1.237 178.437 177.300 -0.167 0.000 1.154 153 P CA 2.208 65.154 63.100 -0.257 0.000 0.865 153 P CB 0.059 31.655 31.700 -0.173 0.000 0.789 154 S N -2.120 113.492 115.700 -0.148 0.000 2.515 154 S HA -0.056 4.504 4.470 0.150 0.000 0.231 154 S C 1.428 175.975 174.600 -0.087 0.000 0.987 154 S CA 0.829 58.975 58.200 -0.089 0.000 0.936 154 S CB -1.304 61.860 63.200 -0.060 0.000 0.766 154 S HN 0.238 nan 8.310 nan 0.000 0.528 155 N N 0.501 119.128 118.700 -0.122 0.000 2.268 155 N HA 0.330 5.160 4.740 0.150 0.000 0.204 155 N C -0.947 174.480 175.510 -0.140 0.000 1.124 155 N CA -0.037 52.950 53.050 -0.106 0.000 0.838 155 N CB 0.217 38.651 38.487 -0.089 0.000 0.994 155 N HN 0.357 nan 8.380 nan 0.000 0.489 156 L N 1.350 122.490 121.223 -0.139 0.000 2.353 156 L HA 0.515 4.945 4.340 0.150 0.000 0.270 156 L C -0.460 176.354 176.870 -0.095 0.000 1.003 156 L CA -0.699 54.057 54.840 -0.141 0.000 0.862 156 L CB 1.435 43.393 42.059 -0.168 0.000 1.221 156 L HN -0.050 nan 8.230 nan 0.000 0.430 157 A N 3.730 126.508 122.820 -0.070 0.000 2.363 157 A HA 0.759 5.170 4.320 0.150 0.000 0.270 157 A C -0.315 177.242 177.584 -0.045 0.000 1.121 157 A CA -0.296 51.716 52.037 -0.041 0.000 0.800 157 A CB 0.885 19.876 19.000 -0.016 0.000 1.052 157 A HN 0.403 nan 8.150 nan 0.000 0.493 158 V N 3.483 123.377 119.914 -0.033 0.000 2.686 158 V HA 0.322 4.533 4.120 0.150 0.000 0.306 158 V C -0.232 175.858 176.094 -0.008 0.000 1.065 158 V CA -0.976 61.305 62.300 -0.032 0.000 0.894 158 V CB 1.696 33.495 31.823 -0.040 0.000 1.004 158 V HN 1.120 nan 8.190 nan 0.000 0.424 159 N N 2.740 121.442 118.700 0.004 0.000 2.514 159 N HA 0.214 5.044 4.740 0.150 0.000 0.299 159 N C 0.952 176.478 175.510 0.026 0.000 1.292 159 N CA -0.127 52.933 53.050 0.017 0.000 0.963 159 N CB 0.258 38.756 38.487 0.020 0.000 1.124 159 N HN 0.745 nan 8.380 nan 0.000 0.580 160 E N -1.626 118.592 120.200 0.030 0.000 2.150 160 E HA -0.166 4.274 4.350 0.150 0.000 0.193 160 E C 0.192 176.824 176.600 0.054 0.000 0.985 160 E CA 1.318 57.738 56.400 0.033 0.000 0.814 160 E CB -0.394 29.323 29.700 0.028 0.000 0.752 160 E HN 0.587 nan 8.360 nan 0.000 0.466 161 D N -0.300 120.142 120.400 0.069 0.000 2.378 161 D HA 0.021 4.751 4.640 0.150 0.000 0.227 161 D C -0.168 176.253 176.300 0.201 0.000 1.012 161 D CA 0.516 54.582 54.000 0.110 0.000 0.905 161 D CB -0.124 40.738 40.800 0.103 0.000 0.895 161 D HN 0.265 nan 8.370 nan 0.000 0.532 162 C N 0.586 119.982 119.300 0.159 0.000 4.297 162 C HA -0.202 4.349 4.460 0.150 0.000 0.290 162 C C 0.276 175.339 174.990 0.122 0.000 1.444 162 C CA -0.102 59.025 59.018 0.182 0.000 1.982 162 C CB -2.467 25.479 27.740 0.343 0.000 1.276 162 C HN 0.410 nan 8.230 nan 0.000 0.797 163 E N -0.249 120.013 120.200 0.103 0.000 2.360 163 E HA 0.478 4.918 4.350 0.150 0.000 0.269 163 E C -0.057 176.494 176.600 -0.082 0.000 1.022 163 E CA 0.011 56.411 56.400 -0.001 0.000 0.887 163 E CB 0.871 30.606 29.700 0.058 0.000 0.990 163 E HN 0.571 nan 8.360 nan 0.000 0.426 164 L N 2.754 123.882 121.223 -0.159 0.000 2.362 164 L HA 0.481 4.912 4.340 0.150 0.000 0.271 164 L C -1.258 175.550 176.870 -0.104 0.000 1.002 164 L CA -0.574 54.179 54.840 -0.146 0.000 0.818 164 L CB 1.057 42.983 42.059 -0.221 0.000 1.298 164 L HN 0.408 nan 8.230 nan 0.000 0.420 165 K N 5.535 125.891 120.400 -0.074 0.000 2.427 165 K HA 0.507 4.917 4.320 0.150 0.000 0.252 165 K C -1.217 175.340 176.600 -0.072 0.000 0.931 165 K CA -0.635 55.624 56.287 -0.047 0.000 0.793 165 K CB 2.563 35.067 32.500 0.007 0.000 1.211 165 K HN 0.501 nan 8.250 nan 0.000 0.426 166 I N 4.965 125.481 120.570 -0.091 0.000 2.471 166 I HA 0.093 4.353 4.170 0.150 0.000 0.286 166 I C -0.066 175.999 176.117 -0.087 0.000 1.079 166 I CA -0.278 60.923 61.300 -0.165 0.000 1.398 166 I CB 0.104 37.953 38.000 -0.253 0.000 1.403 166 I HN 0.419 nan 8.210 nan 0.000 0.530 167 L N 3.465 124.630 121.223 -0.096 0.000 2.161 167 L HA 0.902 5.333 4.340 0.150 0.000 0.248 167 L C 0.756 177.623 176.870 -0.005 0.000 1.088 167 L CA -0.804 54.047 54.840 0.018 0.000 0.987 167 L CB 0.116 42.209 42.059 0.058 0.000 1.563 167 L HN 0.636 nan 8.230 nan 0.000 0.472 168 G N -0.605 108.246 108.800 0.086 0.000 2.338 168 G HA2 -0.255 3.795 3.960 0.150 0.000 0.296 168 G HA3 -0.255 3.795 3.960 0.150 0.000 0.296 168 G C -0.175 174.689 174.900 -0.060 0.000 1.040 168 G CA 0.225 45.353 45.100 0.046 0.000 1.004 168 G HN 0.456 nan 8.290 nan 0.000 0.509 169 F N 0.552 120.337 119.950 -0.275 0.000 2.626 169 F HA 0.387 5.025 4.527 0.185 0.000 0.354 169 F C 1.884 177.430 175.800 -0.422 0.000 1.168 169 F CA 0.904 58.468 58.000 -0.726 0.000 1.368 169 F CB 0.069 38.812 39.000 -0.427 0.000 1.092 169 F HN 0.360 nan 8.300 nan 0.000 0.612 186 R N 0.023 120.487 120.500 -0.060 0.000 2.293 186 R HA -0.087 4.343 4.340 0.150 0.000 0.219 186 R C 0.813 177.216 176.300 0.171 0.000 1.091 186 R CA 1.118 57.239 56.100 0.034 0.000 1.004 186 R CB -0.396 29.920 30.300 0.025 0.000 0.865 186 R HN 0.643 nan 8.270 nan 0.000 0.469 187 W N 0.849 122.139 121.300 -0.016 0.000 2.364 187 W HA -0.103 4.647 4.660 0.150 0.000 0.281 187 W C 0.897 177.225 176.519 -0.320 0.000 1.219 187 W CA 0.521 57.727 57.345 -0.232 0.000 1.220 187 W CB -0.707 28.459 29.460 -0.490 0.000 1.127 187 W HN 0.181 nan 8.180 nan 0.000 0.556 188 Y N -1.158 119.369 120.300 0.379 0.000 2.467 188 Y HA 0.272 4.913 4.550 0.151 0.000 0.250 188 Y C 1.065 177.168 175.900 0.339 0.000 1.155 188 Y CA -0.520 57.774 58.100 0.324 0.000 1.249 188 Y CB -0.192 38.387 38.460 0.198 0.000 1.146 188 Y HN -0.424 nan 8.280 nan 0.000 0.524 189 R N 1.718 122.408 120.500 0.318 0.000 2.308 189 R HA 0.574 5.004 4.340 0.150 0.000 0.305 189 R C 0.056 176.297 176.300 -0.098 0.000 1.053 189 R CA -0.206 55.962 56.100 0.113 0.000 0.957 189 R CB 0.468 30.760 30.300 -0.015 0.000 1.022 189 R HN 0.219 nan 8.270 nan 0.000 0.461 190 A N 6.555 129.209 122.820 -0.277 0.000 2.531 190 A HA 0.132 4.542 4.320 0.150 0.000 0.236 190 A C -1.473 175.705 177.584 -0.677 0.000 1.062 190 A CA -0.889 50.672 52.037 -0.794 0.000 0.760 190 A CB -0.049 18.667 19.000 -0.473 0.000 0.995 190 A HN 0.749 nan 8.150 nan 0.000 0.501 191 P HA -0.210 nan 4.420 nan 0.000 0.218 191 P C 1.099 178.268 177.300 -0.219 0.000 1.149 191 P CA 1.577 64.389 63.100 -0.479 0.000 0.817 191 P CB 0.026 31.428 31.700 -0.496 0.000 0.785 192 E N 0.548 120.625 120.200 -0.205 0.000 2.204 192 E HA -0.138 4.302 4.350 0.150 0.000 0.195 192 E C 2.089 178.823 176.600 0.223 0.000 0.990 192 E CA 0.921 57.362 56.400 0.068 0.000 0.821 192 E CB -1.132 28.476 29.700 -0.153 0.000 0.750 192 E HN 0.302 nan 8.360 nan 0.000 0.477 193 I N 0.361 120.903 120.570 -0.045 0.000 2.252 193 I HA -0.214 4.046 4.170 0.150 0.000 0.245 193 I C 2.646 178.775 176.117 0.020 0.000 1.102 193 I CA 1.056 62.319 61.300 -0.063 0.000 1.385 193 I CB -0.217 37.582 38.000 -0.335 0.000 1.064 193 I HN 0.072 nan 8.210 nan 0.000 0.414 194 M N 0.035 119.573 119.600 -0.102 0.000 2.358 194 M HA -0.139 4.431 4.480 0.150 0.000 0.264 194 M C 1.379 177.708 176.300 0.048 0.000 1.064 194 M CA 1.445 56.661 55.300 -0.140 0.000 1.093 194 M CB -0.002 32.450 32.600 -0.246 0.000 1.401 194 M HN 0.071 nan 8.290 nan 0.000 0.440 195 L N -0.316 120.968 121.223 0.102 0.000 2.629 195 L HA 0.190 4.620 4.340 0.150 0.000 0.230 195 L C 0.856 177.813 176.870 0.144 0.000 1.151 195 L CA 0.475 55.395 54.840 0.133 0.000 0.924 195 L CB -1.949 40.234 42.059 0.206 0.000 1.137 195 L HN 0.492 nan 8.230 nan 0.000 0.457 196 N N -1.786 117.027 118.700 0.188 0.000 1.742 196 N HA -0.325 4.505 4.740 0.150 0.000 0.162 196 N C -0.657 175.043 175.510 0.317 0.000 0.678 196 N CA 1.579 54.750 53.050 0.201 0.000 1.210 196 N CB -0.685 37.842 38.487 0.067 0.000 1.358 196 N HN 0.153 nan 8.380 nan 0.000 0.440 197 W N 0.831 122.090 121.300 -0.068 0.000 3.078 197 W HA -0.125 4.625 4.660 0.151 0.000 0.457 197 W C -1.069 175.134 176.519 -0.527 0.000 1.863 197 W CA 0.841 58.068 57.345 -0.197 0.000 0.459 197 W CB -1.010 28.409 29.460 -0.068 0.000 2.859 197 W HN 0.409 nan 8.180 nan 0.000 0.416 198 M N 3.961 123.432 119.600 -0.215 0.000 2.550 198 M HA 0.472 5.042 4.480 0.150 0.000 0.292 198 M C 0.146 176.205 176.300 -0.401 0.000 1.221 198 M CA -0.756 54.226 55.300 -0.531 0.000 0.873 198 M CB 1.734 34.104 32.600 -0.383 0.000 1.727 198 M HN 0.658 nan 8.290 nan 0.000 0.459 199 H N -1.706 117.221 119.070 -0.239 0.000 3.114 199 H HA -0.094 4.552 4.556 0.150 0.000 0.280 199 H C -1.540 173.701 175.328 -0.146 0.000 1.310 199 H CA -0.239 55.738 56.048 -0.118 0.000 1.174 199 H CB -1.802 27.943 29.762 -0.028 0.000 1.296 199 H HN 0.590 nan 8.280 nan 0.000 0.401 200 Y N 2.482 122.814 120.300 0.054 0.000 2.610 200 Y HA -0.014 4.624 4.550 0.147 0.000 0.332 200 Y C 1.392 177.264 175.900 -0.047 0.000 1.201 200 Y CA 0.060 58.135 58.100 -0.043 0.000 1.465 200 Y CB 0.273 38.719 38.460 -0.022 0.000 1.283 200 Y HN 0.475 nan 8.280 nan 0.000 0.563 201 N N 2.221 120.973 118.700 0.087 0.000 2.476 201 N HA 0.077 4.907 4.740 0.150 0.000 0.276 201 N C 0.321 175.808 175.510 -0.038 0.000 1.204 201 N CA -0.487 52.565 53.050 0.003 0.000 0.974 201 N CB 0.865 39.330 38.487 -0.037 0.000 1.204 201 N HN 0.712 nan 8.380 nan 0.000 0.543 202 Q N -0.627 119.084 119.800 -0.149 0.000 2.248 202 Q HA -0.137 4.293 4.340 0.150 0.000 0.208 202 Q C 1.371 177.262 176.000 -0.181 0.000 0.984 202 Q CA 2.191 57.775 55.803 -0.365 0.000 0.875 202 Q CB -0.482 27.767 28.738 -0.815 0.000 0.910 202 Q HN 0.883 nan 8.270 nan 0.000 0.433 203 T N -1.527 112.990 114.554 -0.062 0.000 3.155 203 T HA -0.024 4.416 4.350 0.150 0.000 0.264 203 T C 1.872 176.624 174.700 0.085 0.000 1.160 203 T CA 0.771 62.901 62.100 0.049 0.000 1.075 203 T CB -0.568 68.331 68.868 0.051 0.000 0.921 203 T HN 0.273 nan 8.240 nan 0.000 0.533 204 V N -0.182 119.750 119.914 0.030 0.000 2.469 204 V HA -0.149 4.061 4.120 0.150 0.000 0.251 204 V C 2.041 178.210 176.094 0.125 0.000 1.064 204 V CA 1.878 64.189 62.300 0.018 0.000 1.066 204 V CB -0.716 31.024 31.823 -0.138 0.000 0.667 204 V HN 0.266 nan 8.190 nan 0.000 0.461 205 D N 0.454 120.942 120.400 0.147 0.000 2.183 205 D HA -0.010 4.721 4.640 0.150 0.000 0.203 205 D C 2.225 178.614 176.300 0.148 0.000 0.969 205 D CA 1.204 55.302 54.000 0.163 0.000 0.842 205 D CB -0.064 40.885 40.800 0.249 0.000 0.957 205 D HN 0.411 nan 8.370 nan 0.000 0.484 206 I N 0.546 121.222 120.570 0.177 0.000 2.226 206 I HA -0.228 4.033 4.170 0.150 0.000 0.245 206 I C 2.396 178.598 176.117 0.141 0.000 1.100 206 I CA 0.747 62.126 61.300 0.131 0.000 1.374 206 I CB -1.022 37.055 38.000 0.127 0.000 1.057 206 I HN 0.274 nan 8.210 nan 0.000 0.413 207 W N 2.324 123.650 121.300 0.044 0.000 2.317 207 W HA -0.291 4.458 4.660 0.148 0.000 0.318 207 W C 2.626 179.205 176.519 0.100 0.000 1.227 207 W CA 2.283 59.669 57.345 0.069 0.000 1.269 207 W CB -0.418 29.071 29.460 0.048 0.000 1.155 207 W HN 0.131 nan 8.180 nan 0.000 0.484 208 S N 0.745 116.637 115.700 0.320 0.000 2.370 208 S HA -0.208 4.352 4.470 0.150 0.000 0.226 208 S C 1.827 176.479 174.600 0.087 0.000 1.033 208 S CA 1.803 60.149 58.200 0.244 0.000 1.011 208 S CB -0.915 62.397 63.200 0.187 0.000 0.852 208 S HN 0.161 nan 8.310 nan 0.000 0.457 209 V N 1.872 121.796 119.914 0.016 0.000 2.332 209 V HA -0.170 4.040 4.120 0.150 0.000 0.248 209 V C 2.667 178.725 176.094 -0.060 0.000 1.055 209 V CA 1.939 64.218 62.300 -0.036 0.000 1.038 209 V CB -1.604 30.190 31.823 -0.047 0.000 0.651 209 V HN 0.599 nan 8.190 nan 0.000 0.450 210 G N -1.158 107.571 108.800 -0.118 0.000 2.440 210 G HA2 -0.272 3.778 3.960 0.150 0.000 0.218 210 G HA3 -0.272 3.778 3.960 0.150 0.000 0.218 210 G C 1.726 176.503 174.900 -0.205 0.000 1.154 210 G CA 1.352 46.328 45.100 -0.208 0.000 0.767 210 G HN 0.544 nan 8.290 nan 0.000 0.552 211 C N 0.289 119.491 119.300 -0.163 0.000 2.429 211 C HA 0.068 4.619 4.460 0.150 0.000 0.277 211 C C 2.843 177.888 174.990 0.092 0.000 1.262 211 C CA 0.449 59.441 59.018 -0.044 0.000 1.733 211 C CB -0.973 26.851 27.740 0.140 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.446 121.097 120.570 0.135 0.000 2.202 212 I HA -0.280 3.980 4.170 0.150 0.000 0.242 212 I C 2.661 178.795 176.117 0.028 0.000 1.091 212 I CA 1.749 63.106 61.300 0.095 0.000 1.368 212 I CB -0.495 37.498 38.000 -0.012 0.000 1.058 212 I HN 0.366 nan 8.210 nan 0.000 0.410 213 M N 0.965 120.554 119.600 -0.019 0.000 2.065 213 M HA -0.264 4.306 4.480 0.150 0.000 0.259 213 M C 2.482 178.742 176.300 -0.067 0.000 1.069 213 M CA 2.420 57.696 55.300 -0.041 0.000 1.110 213 M CB -0.205 32.345 32.600 -0.083 0.000 1.328 213 M HN 0.262 nan 8.290 nan 0.000 0.405 214 A N -0.035 122.717 122.820 -0.113 0.000 1.903 214 A HA -0.306 4.104 4.320 0.150 0.000 0.219 214 A C 1.975 179.588 177.584 0.049 0.000 1.191 214 A CA 2.380 54.391 52.037 -0.045 0.000 0.638 214 A CB -1.154 17.823 19.000 -0.038 0.000 0.823 214 A HN 0.762 nan 8.150 nan 0.000 0.451 215 E N -0.374 119.839 120.200 0.021 0.000 2.072 215 E HA -0.129 4.312 4.350 0.150 0.000 0.191 215 E C 1.957 178.581 176.600 0.040 0.000 0.985 215 E CA 0.977 57.395 56.400 0.031 0.000 0.801 215 E CB -0.188 29.564 29.700 0.087 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.452 216 L N 0.501 121.750 121.223 0.043 0.000 2.093 216 L HA -0.172 4.259 4.340 0.150 0.000 0.208 216 L C 2.516 179.422 176.870 0.060 0.000 1.085 216 L CA 0.719 55.589 54.840 0.050 0.000 0.755 216 L CB -0.367 41.724 42.059 0.054 0.000 0.904 216 L HN 0.274 nan 8.230 nan 0.000 0.435 217 L N -0.409 120.848 121.223 0.056 0.000 2.056 217 L HA -0.161 4.270 4.340 0.150 0.000 0.207 217 L C 2.606 179.521 176.870 0.075 0.000 1.078 217 L CA 1.940 56.823 54.840 0.071 0.000 0.749 217 L CB -0.564 41.529 42.059 0.056 0.000 0.901 217 L HN 0.445 nan 8.230 nan 0.000 0.433 218 T N -5.075 109.518 114.554 0.065 0.000 3.014 218 T HA 0.220 4.661 4.350 0.150 0.000 0.250 218 T C 1.480 176.178 174.700 -0.003 0.000 1.060 218 T CA 0.455 62.570 62.100 0.025 0.000 1.040 218 T CB 0.672 69.530 68.868 -0.017 0.000 0.971 218 T HN 0.390 nan 8.240 nan 0.000 0.497 219 G N 1.719 110.523 108.800 0.007 0.000 2.155 219 G HA2 -0.270 3.780 3.960 0.150 0.000 0.257 219 G HA3 -0.270 3.780 3.960 0.150 0.000 0.257 219 G C 0.037 174.923 174.900 -0.023 0.000 0.983 219 G CA 0.187 45.287 45.100 -0.000 0.000 0.676 219 G HN 0.728 nan 8.290 nan 0.000 0.528 220 R N -0.200 120.270 120.500 -0.049 0.000 2.628 220 R HA 0.517 4.948 4.340 0.150 0.000 0.288 220 R C -0.132 176.088 176.300 -0.134 0.000 0.980 220 R CA -0.554 55.486 56.100 -0.100 0.000 0.891 220 R CB 1.247 31.464 30.300 -0.137 0.000 1.188 220 R HN 0.119 nan 8.270 nan 0.000 0.450 221 T N 3.640 118.080 114.554 -0.189 0.000 2.871 221 T HA -0.028 4.412 4.350 0.150 0.000 0.296 221 T C 1.640 176.116 174.700 -0.373 0.000 0.998 221 T CA 0.104 62.028 62.100 -0.293 0.000 1.162 221 T CB 0.445 68.982 68.868 -0.553 0.000 0.947 221 T HN 0.425 nan 8.240 nan 0.000 0.536 222 L N 2.331 123.306 121.223 -0.414 0.000 1.970 222 L HA 0.013 4.443 4.340 0.150 0.000 0.212 222 L C 0.346 176.779 176.870 -0.729 0.000 1.071 222 L CA 1.771 56.209 54.840 -0.669 0.000 0.751 222 L CB 0.017 41.518 42.059 -0.930 0.000 0.889 222 L HN 0.673 nan 8.230 nan 0.000 0.432 223 F N -0.154 119.629 119.950 -0.279 0.000 2.660 223 F HA 0.283 4.900 4.527 0.149 0.000 0.352 223 F C -2.034 173.485 175.800 -0.469 0.000 1.257 223 F CA -1.639 56.215 58.000 -0.244 0.000 1.200 223 F CB 0.698 39.656 39.000 -0.069 0.000 1.473 223 F HN -0.029 nan 8.300 nan 0.000 0.561 224 P HA 0.100 nan 4.420 nan 0.000 0.226 224 P C 0.611 177.720 177.300 -0.318 0.000 1.783 224 P CA 0.239 62.675 63.100 -1.105 0.000 0.980 224 P CB 0.130 31.270 31.700 -0.934 0.000 1.967 225 G N 1.119 109.940 108.800 0.034 0.000 2.491 225 G HA2 0.167 4.217 3.960 0.150 0.000 0.238 225 G HA3 0.167 4.217 3.960 0.150 0.000 0.238 225 G C 1.196 176.301 174.900 0.341 0.000 1.277 225 G CA -0.111 45.113 45.100 0.206 0.000 0.851 225 G HN 0.308 nan 8.290 nan 0.000 0.573 226 T N -1.512 113.168 114.554 0.209 0.000 3.023 226 T HA 0.131 4.571 4.350 0.150 0.000 0.266 226 T C 0.466 175.258 174.700 0.153 0.000 1.093 226 T CA 1.126 63.337 62.100 0.185 0.000 1.129 226 T CB -0.230 68.708 68.868 0.117 0.000 0.899 226 T HN 0.744 nan 8.240 nan 0.000 0.491 227 D N -1.984 118.506 120.400 0.149 0.000 2.713 227 D HA 0.227 4.957 4.640 0.150 0.000 0.306 227 D C 0.400 176.814 176.300 0.190 0.000 1.299 227 D CA -0.911 53.172 54.000 0.139 0.000 0.823 227 D CB 0.090 40.928 40.800 0.063 0.000 1.353 227 D HN 0.015 nan 8.370 nan 0.000 0.447 228 H N -0.726 118.339 119.070 -0.008 0.000 2.387 228 H HA -0.007 4.639 4.556 0.150 0.000 0.299 228 H C 1.501 176.788 175.328 -0.068 0.000 1.090 228 H CA 1.213 57.244 56.048 -0.027 0.000 1.332 228 H CB 0.189 29.925 29.762 -0.043 0.000 1.386 228 H HN 0.278 nan 8.280 nan 0.000 0.516 229 I N 0.400 120.974 120.570 0.008 0.000 2.202 229 I HA -0.225 4.035 4.170 0.150 0.000 0.242 229 I C 2.353 178.447 176.117 -0.038 0.000 1.091 229 I CA 1.240 62.437 61.300 -0.171 0.000 1.368 229 I CB -0.183 37.658 38.000 -0.265 0.000 1.058 229 I HN 0.174 nan 8.210 nan 0.000 0.410 230 D N 0.582 121.003 120.400 0.035 0.000 2.144 230 D HA -0.256 4.474 4.640 0.150 0.000 0.199 230 D C 2.107 178.454 176.300 0.079 0.000 0.984 230 D CA 1.301 55.348 54.000 0.079 0.000 0.834 230 D CB 0.031 40.882 40.800 0.085 0.000 0.955 230 D HN 0.135 nan 8.370 nan 0.000 0.465 231 Q N -0.494 119.348 119.800 0.069 0.000 2.061 231 Q HA -0.109 4.321 4.340 0.150 0.000 0.204 231 Q C 1.930 177.908 176.000 -0.036 0.000 0.984 231 Q CA 1.146 56.971 55.803 0.038 0.000 0.846 231 Q CB -0.478 28.276 28.738 0.027 0.000 0.902 231 Q HN 0.263 nan 8.270 nan 0.000 0.421 232 L N 0.598 121.817 121.223 -0.008 0.000 2.046 232 L HA -0.168 4.262 4.340 0.150 0.000 0.208 232 L C 1.992 178.909 176.870 0.078 0.000 1.077 232 L CA 1.998 56.851 54.840 0.021 0.000 0.747 232 L CB -0.962 41.163 42.059 0.109 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 K N -0.692 119.800 120.400 0.153 0.000 2.026 233 K HA -0.152 4.258 4.320 0.150 0.000 0.208 233 K C 2.123 178.757 176.600 0.057 0.000 1.048 233 K CA 1.176 57.540 56.287 0.129 0.000 0.929 233 K CB -0.560 32.033 32.500 0.156 0.000 0.713 233 K HN 0.197 nan 8.250 nan 0.000 0.439 234 L N 1.243 122.494 121.223 0.048 0.000 2.017 234 L HA -0.175 4.256 4.340 0.150 0.000 0.208 234 L C 2.579 179.462 176.870 0.021 0.000 1.073 234 L CA 1.211 56.099 54.840 0.080 0.000 0.745 234 L CB -0.535 41.611 42.059 0.145 0.000 0.894 234 L HN 0.180 nan 8.230 nan 0.000 0.432 235 I N -0.144 120.241 120.570 -0.308 0.000 2.118 235 I HA -0.366 3.894 4.170 0.150 0.000 0.241 235 I C 2.501 178.586 176.117 -0.053 0.000 1.070 235 I CA 1.655 62.645 61.300 -0.517 0.000 1.327 235 I CB -0.375 37.343 38.000 -0.470 0.000 1.034 235 I HN 0.250 nan 8.210 nan 0.000 0.405 236 L N 0.131 121.349 121.223 -0.009 0.000 2.083 236 L HA -0.194 4.236 4.340 0.150 0.000 0.209 236 L C 2.797 179.707 176.870 0.067 0.000 1.083 236 L CA 1.230 56.095 54.840 0.042 0.000 0.752 236 L CB -0.597 41.473 42.059 0.018 0.000 0.899 236 L HN 0.191 nan 8.230 nan 0.000 0.433 237 R N -0.349 120.191 120.500 0.065 0.000 2.117 237 R HA -0.214 4.216 4.340 0.150 0.000 0.243 237 R C 2.172 178.525 176.300 0.088 0.000 1.143 237 R CA 1.545 57.684 56.100 0.065 0.000 0.968 237 R CB -0.553 29.780 30.300 0.055 0.000 0.863 237 R HN 0.272 nan 8.270 nan 0.000 0.444 238 L N 0.442 121.754 121.223 0.147 0.000 2.071 238 L HA -0.069 4.361 4.340 0.150 0.000 0.201 238 L C 2.147 179.153 176.870 0.227 0.000 1.076 238 L CA 1.216 56.142 54.840 0.143 0.000 0.755 238 L CB -0.135 42.041 42.059 0.195 0.000 0.915 238 L HN 0.018 nan 8.230 nan 0.000 0.445 239 V N -1.931 118.154 119.914 0.286 0.000 3.541 239 V HA 0.505 4.715 4.120 0.150 0.000 0.267 239 V C 1.027 177.250 176.094 0.216 0.000 1.213 239 V CA 0.201 62.706 62.300 0.341 0.000 1.149 239 V CB -1.455 30.600 31.823 0.386 0.000 0.822 239 V HN 0.684 nan 8.190 nan 0.000 0.462 240 G N 0.992 109.884 108.800 0.154 0.000 2.746 240 G HA2 -0.071 3.979 3.960 0.150 0.000 0.685 240 G HA3 -0.071 3.979 3.960 0.150 0.000 0.685 240 G C -0.169 174.776 174.900 0.076 0.000 1.350 240 G CA -0.241 44.920 45.100 0.101 0.000 0.837 240 G HN 1.497 nan 8.290 nan 0.000 0.564 241 T N 0.448 115.030 114.554 0.047 0.000 2.946 241 T HA 0.497 4.938 4.350 0.150 0.000 0.311 241 T C -1.425 173.302 174.700 0.045 0.000 1.063 241 T CA -0.028 62.090 62.100 0.031 0.000 1.139 241 T CB 1.004 69.880 68.868 0.014 0.000 0.994 241 T HN 0.711 nan 8.240 nan 0.000 0.547 242 P HA 0.298 nan 4.420 nan 0.000 0.271 242 P C 0.673 178.000 177.300 0.044 0.000 1.218 242 P CA -0.254 62.879 63.100 0.054 0.000 0.780 242 P CB 0.284 32.023 31.700 0.064 0.000 0.901 243 G N 0.563 109.390 108.800 0.045 0.000 2.616 243 G HA2 0.327 4.378 3.960 0.150 0.000 0.268 243 G HA3 0.327 4.378 3.960 0.150 0.000 0.268 243 G C 1.177 176.100 174.900 0.038 0.000 1.213 243 G CA -0.010 45.112 45.100 0.037 0.000 0.926 243 G HN 0.495 nan 8.290 nan 0.000 0.523 244 A N -0.493 122.346 122.820 0.031 0.000 1.908 244 A HA -0.101 4.309 4.320 0.150 0.000 0.218 244 A C 2.112 179.719 177.584 0.037 0.000 1.181 244 A CA 2.266 54.320 52.037 0.030 0.000 0.627 244 A CB -0.617 18.396 19.000 0.022 0.000 0.818 244 A HN 0.773 nan 8.150 nan 0.000 0.445 245 E N -0.909 119.314 120.200 0.039 0.000 2.160 245 E HA -0.191 4.249 4.350 0.150 0.000 0.195 245 E C 1.680 178.317 176.600 0.062 0.000 0.991 245 E CA 1.360 57.787 56.400 0.045 0.000 0.810 245 E CB -0.183 29.541 29.700 0.039 0.000 0.742 245 E HN 0.420 nan 8.360 nan 0.000 0.466 246 L N -0.182 121.082 121.223 0.068 0.000 2.202 246 L HA 0.127 4.557 4.340 0.150 0.000 0.205 246 L C 1.987 178.927 176.870 0.117 0.000 1.083 246 L CA 1.062 55.960 54.840 0.097 0.000 0.790 246 L CB -0.319 41.791 42.059 0.086 0.000 0.942 246 L HN 0.246 nan 8.230 nan 0.000 0.452 247 L N -0.646 120.625 121.223 0.080 0.000 2.079 247 L HA -0.266 4.164 4.340 0.150 0.000 0.210 247 L C 2.275 179.175 176.870 0.051 0.000 1.081 247 L CA 1.286 56.164 54.840 0.064 0.000 0.752 247 L CB -0.419 41.663 42.059 0.038 0.000 0.896 247 L HN 0.216 nan 8.230 nan 0.000 0.433 248 K N -0.020 120.410 120.400 0.051 0.000 2.360 248 K HA -0.149 4.261 4.320 0.150 0.000 0.201 248 K C 1.738 178.364 176.600 0.043 0.000 1.046 248 K CA 0.945 57.254 56.287 0.037 0.000 0.945 248 K CB 0.055 32.578 32.500 0.038 0.000 0.750 248 K HN 0.296 nan 8.250 nan 0.000 0.464 249 K N 0.252 120.708 120.400 0.093 0.000 2.426 249 K HA 0.123 4.533 4.320 0.150 0.000 0.193 249 K C 0.076 176.667 176.600 -0.015 0.000 1.028 249 K CA 0.206 56.576 56.287 0.138 0.000 1.047 249 K CB 0.389 33.086 32.500 0.329 0.000 0.821 249 K HN 0.073 nan 8.250 nan 0.000 0.513 250 I N 2.195 122.714 120.570 -0.085 0.000 2.322 250 I HA -0.045 4.215 4.170 0.150 0.000 0.292 250 I C 1.397 177.373 176.117 -0.235 0.000 1.060 250 I CA -0.277 60.843 61.300 -0.300 0.000 1.309 250 I CB 1.435 39.341 38.000 -0.157 0.000 1.415 250 I HN 0.101 nan 8.210 nan 0.000 0.492 251 S N 2.746 118.254 115.700 -0.319 0.000 2.371 251 S HA -0.103 4.458 4.470 0.150 0.000 0.224 251 S C 1.266 175.763 174.600 -0.172 0.000 1.029 251 S CA 0.107 58.180 58.200 -0.211 0.000 0.978 251 S CB -0.161 62.902 63.200 -0.228 0.000 0.833 251 S HN 0.601 nan 8.310 nan 0.000 0.466 252 S N 1.588 117.162 115.700 -0.211 0.000 2.670 252 S HA 0.072 4.632 4.470 0.150 0.000 0.308 252 S C 0.934 175.481 174.600 -0.089 0.000 1.232 252 S CA -0.209 57.906 58.200 -0.142 0.000 1.126 252 S CB 0.327 63.437 63.200 -0.150 0.000 0.897 252 S HN 0.504 nan 8.310 nan 0.000 0.508 253 E N 3.195 123.357 120.200 -0.063 0.000 2.107 253 E HA -0.066 4.374 4.350 0.150 0.000 0.191 253 E C 1.976 178.567 176.600 -0.015 0.000 0.982 253 E CA 1.506 57.884 56.400 -0.037 0.000 0.809 253 E CB 0.043 29.724 29.700 -0.031 0.000 0.756 253 E HN 0.779 nan 8.360 nan 0.000 0.459 254 S N 0.340 116.031 115.700 -0.014 0.000 2.383 254 S HA -0.115 4.445 4.470 0.150 0.000 0.227 254 S C 2.133 176.759 174.600 0.043 0.000 1.026 254 S CA 0.800 59.006 58.200 0.011 0.000 0.981 254 S CB -0.229 62.969 63.200 -0.003 0.000 0.818 254 S HN 0.385 nan 8.310 nan 0.000 0.472 255 A N 2.457 125.289 122.820 0.021 0.000 1.873 255 A HA -0.062 4.349 4.320 0.150 0.000 0.215 255 A C 2.259 179.894 177.584 0.085 0.000 1.186 255 A CA 1.100 53.173 52.037 0.061 0.000 0.616 255 A CB -0.494 18.510 19.000 0.007 0.000 0.823 255 A HN 0.386 nan 8.150 nan 0.000 0.442 256 R N -0.328 120.188 120.500 0.027 0.000 2.083 256 R HA -0.151 4.279 4.340 0.150 0.000 0.237 256 R C 1.919 178.234 176.300 0.025 0.000 1.137 256 R CA 1.611 57.721 56.100 0.018 0.000 0.951 256 R CB -0.467 29.828 30.300 -0.009 0.000 0.851 256 R HN 0.517 nan 8.270 nan 0.000 0.434 257 N N 0.319 119.040 118.700 0.035 0.000 2.084 257 N HA -0.211 4.619 4.740 0.150 0.000 0.190 257 N C 1.543 177.085 175.510 0.054 0.000 1.030 257 N CA 1.257 54.328 53.050 0.035 0.000 0.849 257 N CB -0.596 37.915 38.487 0.039 0.000 1.012 257 N HN 0.314 nan 8.380 nan 0.000 0.423 258 Y N 1.525 121.821 120.300 -0.006 0.000 2.097 258 Y HA -0.182 4.459 4.550 0.150 0.000 0.282 258 Y C 2.099 178.000 175.900 0.002 0.000 1.152 258 Y CA 1.373 59.473 58.100 -0.001 0.000 1.136 258 Y CB -0.170 38.291 38.460 0.001 0.000 0.975 258 Y HN -0.083 nan 8.280 nan 0.000 0.498 259 I N 0.843 121.367 120.570 -0.077 0.000 2.127 259 I HA -0.352 3.908 4.170 0.150 0.000 0.241 259 I C 2.244 178.260 176.117 -0.167 0.000 1.075 259 I CA 1.786 63.002 61.300 -0.141 0.000 1.334 259 I CB -1.577 36.427 38.000 0.006 0.000 1.040 259 I HN 0.460 nan 8.210 nan 0.000 0.405 260 Q N 0.205 119.948 119.800 -0.094 0.000 2.369 260 Q HA -0.105 4.325 4.340 0.150 0.000 0.206 260 Q C 2.275 178.221 176.000 -0.089 0.000 0.963 260 Q CA 1.451 57.211 55.803 -0.070 0.000 0.894 260 Q CB -0.055 28.663 28.738 -0.034 0.000 0.965 260 Q HN 0.629 nan 8.270 nan 0.000 0.475 261 S N 0.475 116.098 115.700 -0.127 0.000 2.406 261 S HA -0.076 4.484 4.470 0.150 0.000 0.228 261 S C 1.203 175.715 174.600 -0.147 0.000 1.020 261 S CA 0.276 58.404 58.200 -0.119 0.000 0.965 261 S CB -0.298 62.838 63.200 -0.107 0.000 0.798 261 S HN 0.296 nan 8.310 nan 0.000 0.488 262 L N 3.505 124.587 121.223 -0.235 0.000 2.450 262 L HA 0.064 4.494 4.340 0.150 0.000 0.256 262 L C 1.253 178.060 176.870 -0.104 0.000 1.374 262 L CA -0.055 54.667 54.840 -0.196 0.000 1.210 262 L CB -1.451 40.447 42.059 -0.269 0.000 1.394 262 L HN 0.397 nan 8.230 nan 0.000 0.438 263 T N 0.018 114.528 114.554 -0.073 0.000 1.721 263 T HA -0.449 3.991 4.350 0.150 0.000 0.095 263 T C 0.604 175.280 174.700 -0.039 0.000 1.825 263 T CA 1.681 63.754 62.100 -0.045 0.000 0.764 263 T CB -0.325 68.525 68.868 -0.030 0.000 0.769 263 T HN 0.630 nan 8.240 nan 0.000 0.396 264 Q N 0.398 120.182 119.800 -0.026 0.000 2.331 264 Q HA 0.391 4.821 4.340 0.150 0.000 0.249 264 Q C -1.475 174.522 176.000 -0.005 0.000 0.913 264 Q CA -0.522 55.271 55.803 -0.016 0.000 0.874 264 Q CB 0.897 29.631 28.738 -0.007 0.000 1.384 264 Q HN 0.469 nan 8.270 nan 0.000 0.427 265 M N 4.933 124.533 119.600 0.001 0.000 2.146 265 M HA 0.376 4.946 4.480 0.150 0.000 0.357 265 M C -2.282 174.036 176.300 0.030 0.000 1.261 265 M CA -1.804 53.506 55.300 0.016 0.000 1.106 265 M CB 0.325 32.939 32.600 0.023 0.000 1.612 265 M HN 0.355 nan 8.290 nan 0.000 0.470 266 P HA 0.142 nan 4.420 nan 0.000 0.276 266 P C -0.625 176.717 177.300 0.069 0.000 1.230 266 P CA -0.272 62.855 63.100 0.044 0.000 0.776 266 P CB 0.774 32.495 31.700 0.035 0.000 0.888 267 K N 4.663 125.115 120.400 0.087 0.000 2.419 267 K HA 0.099 4.510 4.320 0.150 0.000 0.282 267 K C 0.466 177.152 176.600 0.143 0.000 1.056 267 K CA -0.061 56.308 56.287 0.136 0.000 1.035 267 K CB -0.091 32.491 32.500 0.136 0.000 0.921 267 K HN 0.459 nan 8.250 nan 0.000 0.472 268 M N 2.946 122.640 119.600 0.156 0.000 2.219 268 M HA -0.053 4.517 4.480 0.150 0.000 0.307 268 M C 0.614 177.043 176.300 0.215 0.000 1.116 268 M CA 0.541 55.914 55.300 0.122 0.000 1.181 268 M CB 0.186 32.809 32.600 0.039 0.000 1.410 268 M HN 0.583 nan 8.290 nan 0.000 0.454 269 N N 0.553 119.347 118.700 0.157 0.000 2.406 269 N HA 0.150 4.980 4.740 0.150 0.000 0.251 269 N C 0.210 175.888 175.510 0.280 0.000 1.069 269 N CA -0.283 52.892 53.050 0.209 0.000 0.947 269 N CB 0.506 39.063 38.487 0.117 0.000 1.111 269 N HN 0.488 nan 8.380 nan 0.000 0.497 270 F N 2.225 122.238 119.950 0.105 0.000 2.192 270 F HA -0.290 4.327 4.527 0.150 0.000 0.301 270 F C 2.480 178.415 175.800 0.225 0.000 1.079 270 F CA 0.843 58.984 58.000 0.235 0.000 1.303 270 F CB 0.039 39.154 39.000 0.192 0.000 1.024 270 F HN 0.643 nan 8.300 nan 0.000 0.494 271 A N 0.613 123.613 122.820 0.300 0.000 1.908 271 A HA -0.244 4.166 4.320 0.150 0.000 0.218 271 A C 1.965 179.616 177.584 0.112 0.000 1.181 271 A CA 2.176 54.317 52.037 0.173 0.000 0.627 271 A CB -0.673 18.392 19.000 0.109 0.000 0.818 271 A HN 0.379 nan 8.150 nan 0.000 0.445 272 N N 0.124 118.867 118.700 0.072 0.000 2.148 272 N HA -0.082 4.748 4.740 0.150 0.000 0.186 272 N C 1.708 177.172 175.510 -0.077 0.000 1.031 272 N CA 1.605 54.656 53.050 0.002 0.000 0.848 272 N CB -0.986 37.496 38.487 -0.009 0.000 1.005 272 N HN 0.240 nan 8.380 nan 0.000 0.427 273 V N 0.613 120.436 119.914 -0.152 0.000 2.324 273 V HA -0.191 4.019 4.120 0.150 0.000 0.250 273 V C 1.131 176.851 176.094 -0.623 0.000 1.060 273 V CA 1.502 63.531 62.300 -0.451 0.000 1.042 273 V CB -0.658 30.753 31.823 -0.686 0.000 0.650 273 V HN 0.177 nan 8.190 nan 0.000 0.450 274 F N -0.017 119.876 119.950 -0.096 0.000 2.668 274 F HA 0.412 5.029 4.527 0.151 0.000 0.297 274 F C 0.686 176.460 175.800 -0.043 0.000 1.124 274 F CA -1.283 56.669 58.000 -0.080 0.000 1.353 274 F CB -0.618 38.336 39.000 -0.077 0.000 0.992 274 F HN 0.044 nan 8.300 nan 0.000 0.524 275 I N -0.373 120.226 120.570 0.047 0.000 2.919 275 I HA 0.328 4.588 4.170 0.150 0.000 0.303 275 I C 1.324 177.463 176.117 0.037 0.000 1.221 275 I CA 0.178 61.501 61.300 0.039 0.000 1.444 275 I CB -0.623 37.381 38.000 0.006 0.000 1.331 275 I HN 0.366 nan 8.210 nan 0.000 0.572 276 G N 2.608 111.433 108.800 0.041 0.000 2.254 276 G HA2 -0.044 4.007 3.960 0.150 0.000 0.225 276 G HA3 -0.044 4.007 3.960 0.150 0.000 0.225 276 G C 0.358 175.289 174.900 0.052 0.000 1.003 276 G CA 0.050 45.173 45.100 0.038 0.000 0.622 276 G HN 1.347 nan 8.290 nan 0.000 0.507 277 A N 0.182 123.043 122.820 0.069 0.000 2.322 277 A HA 0.628 5.038 4.320 0.150 0.000 0.269 277 A C 0.589 178.200 177.584 0.044 0.000 1.094 277 A CA 0.343 52.418 52.037 0.062 0.000 0.807 277 A CB 0.359 19.399 19.000 0.067 0.000 1.047 277 A HN 0.875 nan 8.150 nan 0.000 0.487 278 N N 1.662 120.391 118.700 0.050 0.000 2.301 278 N HA -0.005 4.825 4.740 0.150 0.000 0.267 278 N C -1.788 173.726 175.510 0.008 0.000 1.304 278 N CA -1.165 51.921 53.050 0.060 0.000 0.851 278 N CB 0.640 39.221 38.487 0.156 0.000 1.070 278 N HN 0.203 nan 8.380 nan 0.000 0.483 279 P HA -0.106 nan 4.420 nan 0.000 0.221 279 P C 1.355 178.644 177.300 -0.019 0.000 1.145 279 P CA 1.002 64.104 63.100 0.003 0.000 0.795 279 P CB 0.257 31.969 31.700 0.019 0.000 0.775 280 L N -1.503 119.728 121.223 0.013 0.000 2.217 280 L HA -0.069 4.361 4.340 0.150 0.000 0.211 280 L C 2.425 179.138 176.870 -0.260 0.000 1.107 280 L CA 1.092 55.959 54.840 0.045 0.000 0.783 280 L CB -0.955 41.229 42.059 0.209 0.000 0.919 280 L HN -0.037 nan 8.230 nan 0.000 0.442 281 A N -0.051 122.447 122.820 -0.536 0.000 1.877 281 A HA -0.144 4.266 4.320 0.150 0.000 0.216 281 A C 2.312 179.552 177.584 -0.573 0.000 1.186 281 A CA 1.683 53.130 52.037 -0.983 0.000 0.620 281 A CB -0.780 17.795 19.000 -0.708 0.000 0.822 281 A HN 0.167 nan 8.150 nan 0.000 0.443 282 V N 0.605 120.321 119.914 -0.330 0.000 2.332 282 V HA -0.289 3.921 4.120 0.150 0.000 0.248 282 V C 2.322 178.300 176.094 -0.194 0.000 1.055 282 V CA 2.573 64.741 62.300 -0.219 0.000 1.038 282 V CB -0.903 30.894 31.823 -0.044 0.000 0.651 282 V HN 0.755 nan 8.190 nan 0.000 0.450 283 D N -0.273 120.029 120.400 -0.163 0.000 2.097 283 D HA -0.186 4.545 4.640 0.150 0.000 0.195 283 D C 1.996 178.153 176.300 -0.238 0.000 0.989 283 D CA 1.281 55.208 54.000 -0.121 0.000 0.827 283 D CB -0.137 40.684 40.800 0.035 0.000 0.966 283 D HN 0.253 nan 8.370 nan 0.000 0.456 284 L N 0.356 121.306 121.223 -0.456 0.000 2.012 284 L HA -0.106 4.324 4.340 0.150 0.000 0.210 284 L C 2.209 178.849 176.870 -0.382 0.000 1.073 284 L CA 1.552 56.011 54.840 -0.635 0.000 0.748 284 L CB -0.690 40.865 42.059 -0.840 0.000 0.891 284 L HN 0.229 nan 8.230 nan 0.000 0.431 285 L N -0.696 120.303 121.223 -0.374 0.000 2.043 285 L HA -0.295 4.135 4.340 0.150 0.000 0.212 285 L C 2.577 179.336 176.870 -0.186 0.000 1.075 285 L CA 1.815 56.486 54.840 -0.281 0.000 0.752 285 L CB -0.513 41.307 42.059 -0.399 0.000 0.891 285 L HN 0.403 nan 8.230 nan 0.000 0.432 286 E N -0.055 119.954 120.200 -0.318 0.000 2.153 286 E HA -0.231 4.209 4.350 0.150 0.000 0.194 286 E C 2.066 178.477 176.600 -0.315 0.000 0.988 286 E CA 1.162 57.211 56.400 -0.586 0.000 0.811 286 E CB 0.164 29.517 29.700 -0.577 0.000 0.746 286 E HN 0.372 nan 8.360 nan 0.000 0.466 287 K N -0.648 119.625 120.400 -0.211 0.000 2.296 287 K HA 0.010 4.421 4.320 0.150 0.000 0.200 287 K C 1.847 178.404 176.600 -0.071 0.000 1.048 287 K CA 0.737 56.953 56.287 -0.118 0.000 0.966 287 K CB 0.157 32.600 32.500 -0.095 0.000 0.754 287 K HN 0.171 nan 8.250 nan 0.000 0.466 288 M N 0.058 119.599 119.600 -0.098 0.000 2.429 288 M HA 0.033 4.604 4.480 0.150 0.000 0.265 288 M C 0.740 177.013 176.300 -0.045 0.000 1.120 288 M CA 0.923 56.186 55.300 -0.061 0.000 1.173 288 M CB 0.314 32.848 32.600 -0.111 0.000 1.343 288 M HN -0.021 nan 8.290 nan 0.000 0.464 289 L N 1.568 122.731 121.223 -0.100 0.000 2.865 289 L HA 0.238 4.668 4.340 0.150 0.000 0.233 289 L C -0.776 176.210 176.870 0.194 0.000 1.320 289 L CA -0.606 54.131 54.840 -0.172 0.000 1.225 289 L CB -0.305 41.659 42.059 -0.159 0.000 1.542 289 L HN -0.057 nan 8.230 nan 0.000 0.432 290 V N 0.725 120.802 119.914 0.272 0.000 2.394 290 V HA 0.103 4.313 4.120 0.150 0.000 0.282 290 V C 1.193 177.493 176.094 0.344 0.000 1.031 290 V CA -0.550 61.896 62.300 0.244 0.000 0.881 290 V CB 2.183 34.074 31.823 0.113 0.000 0.982 290 V HN 0.341 nan 8.190 nan 0.000 0.451 291 L N 2.569 123.949 121.223 0.261 0.000 2.013 291 L HA -0.087 4.343 4.340 0.150 0.000 0.212 291 L C 1.382 178.265 176.870 0.021 0.000 1.073 291 L CA 1.678 56.589 54.840 0.117 0.000 0.753 291 L CB -0.676 41.435 42.059 0.087 0.000 0.890 291 L HN 0.771 nan 8.230 nan 0.000 0.432 292 D N -1.190 119.232 120.400 0.036 0.000 2.342 292 D HA -0.015 4.715 4.640 0.150 0.000 0.260 292 D C 1.455 177.745 176.300 -0.016 0.000 1.278 292 D CA 0.672 54.666 54.000 -0.009 0.000 0.910 292 D CB 0.984 41.792 40.800 0.013 0.000 1.079 292 D HN 0.270 nan 8.370 nan 0.000 0.496 293 S N 2.923 118.573 115.700 -0.084 0.000 2.399 293 S HA -0.207 4.353 4.470 0.150 0.000 0.231 293 S C 1.184 175.766 174.600 -0.031 0.000 1.022 293 S CA 0.833 58.996 58.200 -0.062 0.000 0.983 293 S CB -0.012 63.103 63.200 -0.142 0.000 0.803 293 S HN 0.470 nan 8.310 nan 0.000 0.480 294 D N 1.766 122.141 120.400 -0.041 0.000 2.218 294 D HA -0.037 4.694 4.640 0.150 0.000 0.204 294 D C 1.507 177.809 176.300 0.004 0.000 0.976 294 D CA 0.953 54.943 54.000 -0.017 0.000 0.853 294 D CB -0.132 40.660 40.800 -0.013 0.000 0.939 294 D HN 0.414 nan 8.370 nan 0.000 0.481 295 K N 0.406 120.814 120.400 0.012 0.000 2.358 295 K HA 0.143 4.553 4.320 0.150 0.000 0.197 295 K C 0.439 177.058 176.600 0.032 0.000 1.025 295 K CA -0.262 56.037 56.287 0.021 0.000 1.104 295 K CB 0.670 33.182 32.500 0.021 0.000 0.855 295 K HN 0.002 nan 8.250 nan 0.000 0.531 296 R N 1.169 121.696 120.500 0.045 0.000 2.442 296 R HA 0.160 4.591 4.340 0.150 0.000 0.291 296 R C 0.432 176.760 176.300 0.047 0.000 1.069 296 R CA -0.119 56.017 56.100 0.061 0.000 1.022 296 R CB 0.324 30.683 30.300 0.097 0.000 0.976 296 R HN 0.102 nan 8.270 nan 0.000 0.443 297 I N 2.376 122.969 120.570 0.039 0.000 2.932 297 I HA -0.115 4.146 4.170 0.150 0.000 0.295 297 I C 0.675 176.827 176.117 0.058 0.000 1.227 297 I CA 0.724 62.050 61.300 0.042 0.000 1.429 297 I CB 0.629 38.647 38.000 0.030 0.000 1.339 297 I HN 0.758 nan 8.210 nan 0.000 0.589 298 T N 3.707 118.300 114.554 0.064 0.000 2.847 298 T HA 0.470 4.910 4.350 0.150 0.000 0.279 298 T C 1.065 175.814 174.700 0.081 0.000 0.984 298 T CA -0.201 61.948 62.100 0.083 0.000 0.988 298 T CB 1.618 70.532 68.868 0.078 0.000 1.040 298 T HN 0.713 nan 8.240 nan 0.000 0.528 299 A N 1.213 124.093 122.820 0.100 0.000 1.883 299 A HA 0.113 4.524 4.320 0.150 0.000 0.217 299 A C 2.667 180.256 177.584 0.008 0.000 1.186 299 A CA 2.164 54.213 52.037 0.020 0.000 0.624 299 A CB -1.637 17.337 19.000 -0.044 0.000 0.822 299 A HN 1.296 nan 8.150 nan 0.000 0.444 300 A N -0.826 122.019 122.820 0.042 0.000 1.877 300 A HA -0.230 4.180 4.320 0.150 0.000 0.216 300 A C 2.126 179.742 177.584 0.053 0.000 1.186 300 A CA 1.770 53.837 52.037 0.049 0.000 0.620 300 A CB -0.663 18.378 19.000 0.068 0.000 0.822 300 A HN 0.661 nan 8.150 nan 0.000 0.443 301 Q N -0.659 119.178 119.800 0.062 0.000 2.096 301 Q HA -0.112 4.318 4.340 0.150 0.000 0.204 301 Q C 2.340 178.397 176.000 0.096 0.000 0.982 301 Q CA 1.496 57.342 55.803 0.071 0.000 0.850 301 Q CB -0.403 28.378 28.738 0.072 0.000 0.901 301 Q HN 0.691 nan 8.270 nan 0.000 0.422 302 A N 0.545 123.425 122.820 0.100 0.000 2.015 302 A HA -0.099 4.311 4.320 0.150 0.000 0.219 302 A C 1.978 179.726 177.584 0.273 0.000 1.163 302 A CA 0.841 52.986 52.037 0.180 0.000 0.646 302 A CB -0.446 18.632 19.000 0.129 0.000 0.806 302 A HN 0.285 nan 8.150 nan 0.000 0.448 303 L N -1.101 120.166 121.223 0.073 0.000 2.201 303 L HA -0.098 4.332 4.340 0.150 0.000 0.212 303 L C 2.645 179.414 176.870 -0.169 0.000 1.105 303 L CA 0.871 55.709 54.840 -0.003 0.000 0.775 303 L CB -0.244 41.791 42.059 -0.039 0.000 0.913 303 L HN 0.410 nan 8.230 nan 0.000 0.440 304 A N -2.297 120.393 122.820 -0.217 0.000 2.251 304 A HA -0.038 4.372 4.320 0.150 0.000 0.209 304 A C 0.890 178.462 177.584 -0.021 0.000 1.187 304 A CA -0.141 51.682 52.037 -0.355 0.000 0.823 304 A CB -0.605 18.315 19.000 -0.133 0.000 0.846 304 A HN 0.295 nan 8.150 nan 0.000 0.486 305 H N 0.016 119.133 119.070 0.080 0.000 2.815 305 H HA 0.286 4.932 4.556 0.150 0.000 0.350 305 H C 1.446 176.830 175.328 0.093 0.000 1.080 305 H CA 0.460 56.566 56.048 0.098 0.000 1.433 305 H CB 1.210 31.047 29.762 0.126 0.000 1.432 305 H HN 0.182 nan 8.280 nan 0.000 0.592 306 A N 5.113 127.757 122.820 -0.294 0.000 2.024 306 A HA -0.262 4.148 4.320 0.150 0.000 0.220 306 A C 1.975 179.582 177.584 0.037 0.000 1.164 306 A CA 1.305 53.274 52.037 -0.112 0.000 0.643 306 A CB -0.877 18.006 19.000 -0.195 0.000 0.806 306 A HN 0.863 nan 8.150 nan 0.000 0.451 307 Y N -0.396 119.908 120.300 0.007 0.000 2.241 307 Y HA -0.196 4.444 4.550 0.149 0.000 0.286 307 Y C 1.044 176.772 175.900 -0.287 0.000 1.166 307 Y CA 1.458 59.437 58.100 -0.202 0.000 1.203 307 Y CB -0.379 37.820 38.460 -0.435 0.000 0.977 307 Y HN 0.338 nan 8.280 nan 0.000 0.529 308 F N -1.084 118.974 119.950 0.180 0.000 2.668 308 F HA 0.355 4.974 4.527 0.154 0.000 0.297 308 F C 1.922 177.795 175.800 0.122 0.000 1.124 308 F CA 0.109 58.195 58.000 0.143 0.000 1.353 308 F CB -0.401 38.789 39.000 0.316 0.000 0.992 308 F HN 0.050 nan 8.300 nan 0.000 0.524 309 A N -0.077 122.837 122.820 0.157 0.000 1.940 309 A HA -0.253 4.157 4.320 0.150 0.000 0.219 309 A C 2.152 179.748 177.584 0.019 0.000 1.176 309 A CA 1.585 53.686 52.037 0.107 0.000 0.631 309 A CB -0.367 18.654 19.000 0.035 0.000 0.814 309 A HN 0.293 nan 8.150 nan 0.000 0.446 310 Q N -1.884 117.865 119.800 -0.084 0.000 2.291 310 Q HA -0.082 4.349 4.340 0.150 0.000 0.206 310 Q C 1.099 176.789 176.000 -0.516 0.000 0.976 310 Q CA 1.580 57.184 55.803 -0.330 0.000 0.875 310 Q CB -0.343 28.103 28.738 -0.487 0.000 0.927 310 Q HN 0.890 nan 8.270 nan 0.000 0.450 311 Y N -2.829 117.380 120.300 -0.151 0.000 2.526 311 Y HA 0.149 4.789 4.550 0.151 0.000 0.265 311 Y C 0.481 176.151 175.900 -0.382 0.000 1.092 311 Y CA -0.455 57.397 58.100 -0.415 0.000 1.277 311 Y CB 0.236 38.197 38.460 -0.831 0.000 1.228 311 Y HN 0.019 nan 8.280 nan 0.000 0.507 312 H N 1.814 120.875 119.070 -0.016 0.000 3.004 312 H HA 0.170 4.815 4.556 0.149 0.000 0.316 312 H C -1.043 174.362 175.328 0.128 0.000 1.014 312 H CA 0.057 56.221 56.048 0.193 0.000 1.454 312 H CB 0.295 30.213 29.762 0.261 0.000 1.472 312 H HN 0.057 nan 8.280 nan 0.000 0.571 313 D N 6.772 127.104 120.400 -0.114 0.000 2.402 313 D HA 0.183 4.914 4.640 0.150 0.000 0.252 313 D C -2.150 174.029 176.300 -0.202 0.000 1.294 313 D CA -2.199 51.666 54.000 -0.225 0.000 0.948 313 D CB 1.532 42.304 40.800 -0.047 0.000 1.202 313 D HN 0.349 nan 8.370 nan 0.000 0.561 314 P HA -0.038 nan 4.420 nan 0.000 0.229 314 P C 0.143 177.449 177.300 0.010 0.000 1.150 314 P CA 0.671 63.734 63.100 -0.060 0.000 0.765 314 P CB 0.492 32.185 31.700 -0.012 0.000 0.783 315 D N -0.899 119.494 120.400 -0.012 0.000 2.349 315 D HA 0.001 4.731 4.640 0.150 0.000 0.214 315 D C 0.387 176.704 176.300 0.029 0.000 1.063 315 D CA 0.536 54.544 54.000 0.014 0.000 0.847 315 D CB 0.166 40.966 40.800 0.000 0.000 0.933 315 D HN 0.147 nan 8.370 nan 0.000 0.513 316 D N 0.562 120.988 120.400 0.044 0.000 2.819 316 D HA 0.077 4.807 4.640 0.150 0.000 0.326 316 D C -0.679 175.683 176.300 0.102 0.000 1.408 316 D CA -0.097 53.939 54.000 0.059 0.000 0.811 316 D CB 0.173 41.007 40.800 0.056 0.000 1.148 316 D HN -0.098 nan 8.370 nan 0.000 0.457 317 E N 1.505 121.774 120.200 0.116 0.000 3.303 317 E HA 0.245 4.685 4.350 0.150 0.000 0.215 317 E C -2.332 174.372 176.600 0.174 0.000 1.181 317 E CA -1.627 54.864 56.400 0.152 0.000 0.998 317 E CB 1.434 31.231 29.700 0.161 0.000 1.312 317 E HN 0.199 nan 8.360 nan 0.000 0.412 318 P HA 0.012 nan 4.420 nan 0.000 0.272 318 P C -0.080 177.416 177.300 0.326 0.000 1.240 318 P CA -0.292 62.947 63.100 0.233 0.000 0.791 318 P CB 0.857 32.682 31.700 0.208 0.000 0.978 319 V N -2.519 117.541 119.914 0.243 0.000 3.096 319 V HA 0.886 5.097 4.120 0.150 0.000 0.319 319 V C -0.154 175.982 176.094 0.070 0.000 1.103 319 V CA -1.407 60.977 62.300 0.139 0.000 1.016 319 V CB 1.068 32.930 31.823 0.065 0.000 1.090 319 V HN 0.701 nan 8.190 nan 0.000 0.449 320 A N 0.779 123.435 122.820 -0.273 0.000 2.303 320 A HA 0.564 4.975 4.320 0.150 0.000 0.317 320 A C -0.057 177.481 177.584 -0.077 0.000 1.149 320 A CA -0.573 51.206 52.037 -0.431 0.000 0.822 320 A CB 0.134 18.587 19.000 -0.911 0.000 1.131 320 A HN 0.947 nan 8.150 nan 0.000 0.493 321 D N 1.702 122.108 120.400 0.010 0.000 2.443 321 D HA 0.190 4.920 4.640 0.150 0.000 0.234 321 D C -2.220 174.224 176.300 0.239 0.000 1.172 321 D CA -0.031 54.034 54.000 0.109 0.000 0.878 321 D CB 0.189 41.042 40.800 0.090 0.000 1.204 321 D HN 0.219 nan 8.370 nan 0.000 0.453 322 P HA 0.021 nan 4.420 nan 0.000 0.268 322 P C -0.832 176.574 177.300 0.178 0.000 1.205 322 P CA 0.114 63.301 63.100 0.145 0.000 0.771 322 P CB 0.220 31.971 31.700 0.085 0.000 0.858 323 Y N 2.265 122.504 120.300 -0.102 0.000 2.328 323 Y HA 0.332 4.314 4.550 -0.947 0.000 0.336 323 Y C -0.507 175.306 175.900 -0.144 0.000 0.960 323 Y CA -1.434 56.471 58.100 -0.326 0.000 1.134 323 Y CB 0.934 39.062 38.460 -0.553 0.000 1.166 323 Y HN 0.245 nan 8.280 nan 0.000 0.464 324 D N 5.491 125.534 120.400 -0.597 0.000 2.393 324 D HA 0.080 4.810 4.640 0.150 0.000 0.232 324 D C -0.123 175.842 176.300 -0.558 0.000 1.192 324 D CA -0.043 53.713 54.000 -0.406 0.000 0.882 324 D CB 0.591 41.288 40.800 -0.171 0.000 1.038 324 D HN 0.746 nan 8.370 nan 0.000 0.499 325 Q N 1.992 121.536 119.800 -0.427 0.000 2.225 325 Q HA 0.101 4.531 4.340 0.150 0.000 0.259 325 Q C 0.704 176.533 176.000 -0.285 0.000 0.872 325 Q CA -0.342 55.279 55.803 -0.302 0.000 1.042 325 Q CB 0.132 28.700 28.738 -0.285 0.000 1.142 325 Q HN 0.350 nan 8.270 nan 0.000 0.463 326 S N 0.875 116.523 115.700 -0.087 0.000 2.419 326 S HA -0.221 4.340 4.470 0.150 0.000 0.233 326 S C 1.707 176.311 174.600 0.006 0.000 1.016 326 S CA 0.976 59.151 58.200 -0.042 0.000 0.974 326 S CB -1.017 62.190 63.200 0.012 0.000 0.786 326 S HN 0.653 nan 8.310 nan 0.000 0.492 327 F N 2.505 122.526 119.950 0.118 0.000 2.225 327 F HA -0.023 4.569 4.527 0.107 0.000 0.302 327 F C 1.955 177.937 175.800 0.303 0.000 1.068 327 F CA 1.302 59.466 58.000 0.273 0.000 1.327 327 F CB -0.735 38.565 39.000 0.498 0.000 1.043 327 F HN 0.076 nan 8.300 nan 0.000 0.506 328 E N 0.656 120.434 120.200 -0.702 0.000 2.268 328 E HA -0.119 4.321 4.350 0.150 0.000 0.195 328 E C 2.264 178.798 176.600 -0.110 0.000 0.995 328 E CA 1.067 57.160 56.400 -0.513 0.000 0.836 328 E CB -0.323 29.044 29.700 -0.556 0.000 0.763 328 E HN 0.525 nan 8.360 nan 0.000 0.491 329 S N 0.454 116.128 115.700 -0.044 0.000 2.436 329 S HA -0.002 4.559 4.470 0.150 0.000 0.228 329 S C 0.850 175.505 174.600 0.092 0.000 1.014 329 S CA 0.274 58.486 58.200 0.021 0.000 0.950 329 S CB 0.168 63.370 63.200 0.004 0.000 0.784 329 S HN 0.189 nan 8.310 nan 0.000 0.504 330 R N 2.196 122.802 120.500 0.177 0.000 2.490 330 R HA 0.256 4.686 4.340 0.150 0.000 0.280 330 R C -1.270 175.187 176.300 0.261 0.000 1.077 330 R CA -0.069 56.132 56.100 0.168 0.000 1.065 330 R CB 0.103 30.455 30.300 0.085 0.000 1.003 330 R HN 0.059 nan 8.270 nan 0.000 0.470 331 D N 3.528 124.012 120.400 0.140 0.000 2.473 331 D HA 0.299 5.030 4.640 0.150 0.000 0.226 331 D C 0.018 176.344 176.300 0.044 0.000 1.089 331 D CA -0.159 53.942 54.000 0.167 0.000 0.883 331 D CB 0.792 41.654 40.800 0.102 0.000 1.029 331 D HN 0.248 nan 8.370 nan 0.000 0.517 332 L N 0.960 122.182 121.223 -0.003 0.000 2.304 332 L HA 0.472 4.902 4.340 0.150 0.000 0.268 332 L C -0.091 176.683 176.870 -0.160 0.000 1.010 332 L CA -1.276 53.343 54.840 -0.369 0.000 0.813 332 L CB 0.945 42.301 42.059 -1.171 0.000 1.315 332 L HN -0.022 nan 8.230 nan 0.000 0.445 333 L N 0.743 121.843 121.223 -0.205 0.000 2.418 333 L HA 0.224 4.654 4.340 0.150 0.000 0.265 333 L C 1.215 178.095 176.870 0.017 0.000 1.143 333 L CA 0.375 55.185 54.840 -0.051 0.000 0.809 333 L CB 0.739 42.751 42.059 -0.078 0.000 1.124 333 L HN 0.491 nan 8.230 nan 0.000 0.456 334 I N 0.652 121.297 120.570 0.124 0.000 2.185 334 I HA -0.326 3.935 4.170 0.150 0.000 0.246 334 I C 1.428 177.584 176.117 0.065 0.000 1.088 334 I CA 1.340 62.750 61.300 0.184 0.000 1.347 334 I CB -0.117 37.964 38.000 0.135 0.000 1.041 334 I HN 0.705 nan 8.210 nan 0.000 0.415 335 D N 0.470 120.855 120.400 -0.025 0.000 2.178 335 D HA -0.151 4.579 4.640 0.150 0.000 0.201 335 D C 2.153 178.387 176.300 -0.110 0.000 0.980 335 D CA 1.039 54.988 54.000 -0.086 0.000 0.842 335 D CB 0.024 40.776 40.800 -0.080 0.000 0.948 335 D HN 0.374 nan 8.370 nan 0.000 0.472 336 E N -0.926 119.183 120.200 -0.150 0.000 2.046 336 E HA -0.118 4.322 4.350 0.150 0.000 0.190 336 E C 2.053 178.514 176.600 -0.231 0.000 0.982 336 E CA 0.631 56.881 56.400 -0.251 0.000 0.800 336 E CB -0.168 29.291 29.700 -0.401 0.000 0.756 336 E HN 0.429 nan 8.360 nan 0.000 0.449 337 W N 1.583 122.819 121.300 -0.108 0.000 2.342 337 W HA -0.194 4.549 4.660 0.139 0.000 0.297 337 W C 2.458 178.938 176.519 -0.066 0.000 1.213 337 W CA 0.831 58.110 57.345 -0.110 0.000 1.251 337 W CB 0.028 29.501 29.460 0.021 0.000 1.136 337 W HN 0.039 nan 8.180 nan 0.000 0.526 338 K N 0.099 120.516 120.400 0.029 0.000 2.062 338 K HA -0.168 4.242 4.320 0.150 0.000 0.205 338 K C 2.308 178.908 176.600 -0.000 0.000 1.051 338 K CA 1.661 57.752 56.287 -0.326 0.000 0.941 338 K CB -0.449 31.600 32.500 -0.752 0.000 0.719 338 K HN -0.049 nan 8.250 nan 0.000 0.440 339 S N 0.507 116.199 115.700 -0.014 0.000 2.368 339 S HA -0.046 4.514 4.470 0.150 0.000 0.224 339 S C 1.891 176.551 174.600 0.100 0.000 1.029 339 S CA 0.917 59.139 58.200 0.037 0.000 0.988 339 S CB -0.226 62.955 63.200 -0.032 0.000 0.838 339 S HN 0.352 nan 8.310 nan 0.000 0.462 340 L N 0.779 122.026 121.223 0.039 0.000 2.046 340 L HA -0.084 4.346 4.340 0.150 0.000 0.208 340 L C 2.780 179.821 176.870 0.285 0.000 1.077 340 L CA 1.592 56.460 54.840 0.046 0.000 0.747 340 L CB -1.118 40.761 42.059 -0.300 0.000 0.896 340 L HN 0.307 nan 8.230 nan 0.000 0.432 341 T N -1.316 113.482 114.554 0.408 0.000 2.720 341 T HA -0.269 4.171 4.350 0.150 0.000 0.268 341 T C 1.714 176.638 174.700 0.373 0.000 1.037 341 T CA 1.558 63.992 62.100 0.557 0.000 1.144 341 T CB -0.410 68.908 68.868 0.751 0.000 0.864 341 T HN 0.290 nan 8.240 nan 0.000 0.444 342 Y N 2.278 122.646 120.300 0.115 0.000 2.181 342 Y HA -0.145 4.497 4.550 0.153 0.000 0.288 342 Y C 1.979 177.793 175.900 -0.144 0.000 1.146 342 Y CA 1.270 59.174 58.100 -0.326 0.000 1.164 342 Y CB -0.436 37.736 38.460 -0.480 0.000 0.982 342 Y HN 0.132 nan 8.280 nan 0.000 0.515 343 D N 0.065 120.458 120.400 -0.012 0.000 2.149 343 D HA -0.174 4.556 4.640 0.150 0.000 0.198 343 D C 1.976 178.257 176.300 -0.033 0.000 0.990 343 D CA 1.510 55.486 54.000 -0.040 0.000 0.839 343 D CB -0.167 40.670 40.800 0.061 0.000 0.948 343 D HN 0.460 nan 8.370 nan 0.000 0.460 344 E N 0.300 120.530 120.200 0.050 0.000 2.150 344 E HA -0.069 4.371 4.350 0.150 0.000 0.193 344 E C 2.422 179.043 176.600 0.034 0.000 0.985 344 E CA 0.195 56.636 56.400 0.067 0.000 0.814 344 E CB -0.130 29.627 29.700 0.096 0.000 0.752 344 E HN 0.180 nan 8.360 nan 0.000 0.466 345 V N 1.302 121.186 119.914 -0.050 0.000 2.261 345 V HA -0.241 3.970 4.120 0.150 0.000 0.246 345 V C 2.372 178.423 176.094 -0.072 0.000 1.047 345 V CA 1.374 63.627 62.300 -0.077 0.000 1.015 345 V CB -0.371 31.350 31.823 -0.170 0.000 0.642 345 V HN 0.131 nan 8.190 nan 0.000 0.446 346 I N 1.075 121.499 120.570 -0.243 0.000 2.315 346 I HA -0.175 4.085 4.170 0.150 0.000 0.248 346 I C 2.462 178.557 176.117 -0.036 0.000 1.117 346 I CA 1.906 63.095 61.300 -0.186 0.000 1.404 346 I CB -0.437 37.357 38.000 -0.343 0.000 1.071 346 I HN 0.436 nan 8.210 nan 0.000 0.419 347 S N -0.325 115.370 115.700 -0.008 0.000 2.607 347 S HA -0.033 4.527 4.470 0.150 0.000 0.224 347 S C 0.827 175.473 174.600 0.076 0.000 0.969 347 S CA -0.397 57.820 58.200 0.029 0.000 0.927 347 S CB -1.019 62.199 63.200 0.029 0.000 0.772 347 S HN 0.223 nan 8.310 nan 0.000 0.533 348 F N 2.903 122.843 119.950 -0.017 0.000 2.578 348 F HA 0.399 5.007 4.527 0.134 0.000 0.376 348 F C -0.369 175.438 175.800 0.012 0.000 1.085 348 F CA -0.550 57.452 58.000 0.004 0.000 1.260 348 F CB 0.659 39.668 39.000 0.015 0.000 1.095 348 F HN -0.069 nan 8.300 nan 0.000 0.573 349 V N 8.489 127.858 119.914 -0.908 0.000 2.376 349 V HA 0.300 4.510 4.120 0.150 0.000 0.287 349 V C -1.932 173.530 176.094 -1.054 0.000 1.015 349 V CA -1.722 60.141 62.300 -0.728 0.000 0.834 349 V CB 0.979 32.598 31.823 -0.340 0.000 1.001 349 V HN 0.686 nan 8.190 nan 0.000 0.428 350 P HA 0.196 nan 4.420 nan 0.000 0.267 350 P C -2.549 174.632 177.300 -0.197 0.000 1.201 350 P CA -0.682 62.203 63.100 -0.359 0.000 0.775 350 P CB -0.177 31.513 31.700 -0.017 0.000 0.854 351 P HA 0.249 nan 4.420 nan 0.000 0.275 351 P C -1.982 175.312 177.300 -0.010 0.000 1.266 351 P CA -1.182 61.902 63.100 -0.027 0.000 0.793 351 P CB -1.172 30.544 31.700 0.026 0.000 1.074 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.101 63.100 0.002 0.000 0.800 352 P CB 0.000 31.700 31.700 0.000 0.000 0.726