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 1wnw_1_B DATA FIRST_RESID 6 DATA SEQUENCE AGLAVELKQS TAQAHEKAEH STFMSDLLKG RLGVAEFTRL QEQAWLFYTA DATA SEQUENCE LEQAVDAVRA SGFAESLLDP ALNRAEVLAR DLDKLNGSSE WRSRITASPA DATA SEQUENCE VIDYVNRLEE IRDNVDGPAL VAHHYVRYLG NLSGGQVIAR MMQRHYGVDP DATA SEQUENCE EALGFYHFEG IAKLKVYKDE YREKLNNLEL SDEQREHLLK EATDAFVFNH DATA SEQUENCE QVFADLGKGL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 7 G N -1.826 106.966 108.800 -0.013 0.000 2.619 7 G HA2 0.338 4.303 3.960 0.007 0.000 0.686 7 G HA3 0.338 4.303 3.960 0.007 0.000 0.686 7 G C 0.283 175.167 174.900 -0.027 0.000 1.256 7 G CA 0.187 45.276 45.100 -0.018 0.000 0.826 7 G HN 2.176 nan 8.290 nan 0.000 0.619 8 L N 1.104 122.305 121.223 -0.036 0.000 2.079 8 L HA 0.158 4.502 4.340 0.007 0.000 0.210 8 L C 3.127 179.950 176.870 -0.079 0.000 1.081 8 L CA 3.606 58.412 54.840 -0.057 0.000 0.752 8 L CB -0.880 41.144 42.059 -0.058 0.000 0.896 8 L HN 1.579 nan 8.230 nan 0.000 0.433 9 A N -1.499 121.292 122.820 -0.048 0.000 1.902 9 A HA -0.148 4.176 4.320 0.007 0.000 0.217 9 A C 2.277 179.851 177.584 -0.017 0.000 1.181 9 A CA 2.013 54.036 52.037 -0.023 0.000 0.623 9 A CB -0.985 18.045 19.000 0.050 0.000 0.818 9 A HN 0.301 nan 8.150 nan 0.000 0.443 10 V N -0.395 119.514 119.914 -0.009 0.000 2.379 10 V HA -0.203 3.921 4.120 0.007 0.000 0.245 10 V C 2.468 178.551 176.094 -0.020 0.000 1.044 10 V CA 2.125 64.426 62.300 0.001 0.000 1.036 10 V CB -0.550 31.275 31.823 0.003 0.000 0.664 10 V HN 0.760 nan 8.190 nan 0.000 0.453 11 E N 0.047 120.224 120.200 -0.039 0.000 2.085 11 E HA -0.237 4.117 4.350 0.007 0.000 0.194 11 E C 2.223 178.781 176.600 -0.069 0.000 0.994 11 E CA 1.460 57.833 56.400 -0.046 0.000 0.801 11 E CB -0.146 29.527 29.700 -0.045 0.000 0.743 11 E HN 0.528 nan 8.360 nan 0.000 0.453 12 L N 0.620 121.760 121.223 -0.140 0.000 2.017 12 L HA -0.214 4.130 4.340 0.007 0.000 0.208 12 L C 2.729 179.562 176.870 -0.062 0.000 1.073 12 L CA 1.554 56.249 54.840 -0.240 0.000 0.745 12 L CB -0.357 41.260 42.059 -0.736 0.000 0.894 12 L HN 0.113 nan 8.230 nan 0.000 0.432 13 K N -0.263 120.149 120.400 0.019 0.000 2.032 13 K HA -0.243 4.081 4.320 0.007 0.000 0.209 13 K C 2.143 178.768 176.600 0.042 0.000 1.048 13 K CA 1.688 58.052 56.287 0.128 0.000 0.927 13 K CB -0.028 32.537 32.500 0.109 0.000 0.712 13 K HN 0.348 nan 8.250 nan 0.000 0.441 14 Q N -0.147 119.658 119.800 0.008 0.000 2.119 14 Q HA -0.107 4.238 4.340 0.007 0.000 0.201 14 Q C 2.092 178.077 176.000 -0.024 0.000 0.972 14 Q CA 1.732 57.529 55.803 -0.010 0.000 0.847 14 Q CB 0.040 28.772 28.738 -0.010 0.000 0.903 14 Q HN 0.428 nan 8.270 nan 0.000 0.433 15 S N -0.168 115.516 115.700 -0.026 0.000 2.489 15 S HA -0.061 4.413 4.470 0.007 0.000 0.228 15 S C 1.789 176.357 174.600 -0.054 0.000 0.995 15 S CA 1.117 59.296 58.200 -0.035 0.000 0.934 15 S CB -0.182 62.999 63.200 -0.030 0.000 0.771 15 S HN 0.424 nan 8.310 nan 0.000 0.522 16 T N -2.606 111.911 114.554 -0.062 0.000 3.054 16 T HA 0.631 4.985 4.350 0.007 0.000 0.255 16 T C 1.588 176.111 174.700 -0.295 0.000 1.035 16 T CA 0.203 62.182 62.100 -0.202 0.000 0.941 16 T CB 0.289 69.082 68.868 -0.125 0.000 1.026 16 T HN 0.379 nan 8.240 nan 0.000 0.533 17 A N 1.916 124.654 122.820 -0.136 0.000 1.898 17 A HA -0.085 4.239 4.320 0.007 0.000 0.216 17 A C 2.417 179.956 177.584 -0.075 0.000 1.181 17 A CA 1.455 53.436 52.037 -0.092 0.000 0.620 17 A CB -0.666 18.307 19.000 -0.045 0.000 0.819 17 A HN 0.569 nan 8.150 nan 0.000 0.442 18 Q N -0.261 119.487 119.800 -0.086 0.000 2.123 18 Q HA -0.077 4.268 4.340 0.007 0.000 0.199 18 Q C 2.087 178.031 176.000 -0.093 0.000 0.966 18 Q CA 1.467 57.236 55.803 -0.057 0.000 0.845 18 Q CB -0.311 28.395 28.738 -0.054 0.000 0.907 18 Q HN 0.537 nan 8.270 nan 0.000 0.439 19 A N 0.966 123.665 122.820 -0.200 0.000 1.930 19 A HA -0.212 4.112 4.320 0.007 0.000 0.217 19 A C 2.062 179.488 177.584 -0.264 0.000 1.175 19 A CA 1.460 53.339 52.037 -0.263 0.000 0.627 19 A CB -1.007 17.768 19.000 -0.374 0.000 0.815 19 A HN 0.630 nan 8.150 nan 0.000 0.443 20 H N 0.067 118.847 119.070 -0.484 0.000 2.353 20 H HA -0.086 4.475 4.556 0.009 0.000 0.300 20 H C 1.852 177.180 175.328 -0.001 0.000 1.090 20 H CA 1.887 57.813 56.048 -0.203 0.000 1.327 20 H CB -0.071 29.590 29.762 -0.169 0.000 1.383 20 H HN 0.629 nan 8.280 nan 0.000 0.508 21 E N 0.497 120.763 120.200 0.109 0.000 2.085 21 E HA -0.183 4.171 4.350 0.007 0.000 0.194 21 E C 2.373 179.041 176.600 0.114 0.000 0.994 21 E CA 1.010 57.489 56.400 0.133 0.000 0.801 21 E CB -0.006 29.798 29.700 0.172 0.000 0.743 21 E HN 0.425 nan 8.360 nan 0.000 0.453 22 K N 0.687 121.144 120.400 0.095 0.000 2.155 22 K HA -0.073 4.251 4.320 0.007 0.000 0.203 22 K C 2.078 178.846 176.600 0.280 0.000 1.052 22 K CA 0.999 57.370 56.287 0.141 0.000 0.948 22 K CB -0.011 32.486 32.500 -0.004 0.000 0.728 22 K HN 0.048 nan 8.250 nan 0.000 0.448 23 A N 1.561 124.546 122.820 0.274 0.000 1.873 23 A HA -0.187 4.137 4.320 0.007 0.000 0.215 23 A C 2.020 179.759 177.584 0.258 0.000 1.186 23 A CA 1.629 53.932 52.037 0.442 0.000 0.616 23 A CB -0.584 18.662 19.000 0.410 0.000 0.823 23 A HN 0.606 nan 8.150 nan 0.000 0.442 24 E N -0.974 119.205 120.200 -0.035 0.000 2.153 24 E HA -0.228 4.126 4.350 0.007 0.000 0.194 24 E C 0.919 177.367 176.600 -0.254 0.000 0.988 24 E CA 1.101 57.366 56.400 -0.225 0.000 0.811 24 E CB -0.155 29.298 29.700 -0.413 0.000 0.746 24 E HN 0.709 nan 8.360 nan 0.000 0.466 25 H N 0.463 119.579 119.070 0.077 0.000 2.517 25 H HA 0.137 4.697 4.556 0.007 0.000 0.282 25 H C 0.282 175.657 175.328 0.079 0.000 1.023 25 H CA 0.501 56.584 56.048 0.058 0.000 1.169 25 H CB -0.047 29.751 29.762 0.060 0.000 1.454 25 H HN 0.091 nan 8.280 nan 0.000 0.556 26 S N 0.013 115.822 115.700 0.181 0.000 2.560 26 S HA -0.032 4.443 4.470 0.007 0.000 0.284 26 S C 1.507 176.151 174.600 0.073 0.000 1.327 26 S CA 0.005 58.298 58.200 0.156 0.000 1.055 26 S CB 1.342 64.633 63.200 0.151 0.000 0.868 26 S HN 0.195 nan 8.310 nan 0.000 0.506 27 T N 2.389 116.995 114.554 0.086 0.000 2.624 27 T HA -0.191 4.163 4.350 0.007 0.000 0.268 27 T C 1.149 175.869 174.700 0.033 0.000 1.041 27 T CA 2.208 64.344 62.100 0.060 0.000 1.159 27 T CB -0.700 68.214 68.868 0.077 0.000 0.863 27 T HN 0.692 nan 8.240 nan 0.000 0.434 28 F N 0.907 120.812 119.950 -0.076 0.000 2.075 28 F HA -0.021 4.510 4.527 0.007 0.000 0.297 28 F C 2.318 177.994 175.800 -0.208 0.000 1.113 28 F CA 1.357 59.288 58.000 -0.115 0.000 1.218 28 F CB -0.377 38.562 39.000 -0.102 0.000 0.984 28 F HN 0.013 nan 8.300 nan 0.000 0.472 29 M N -0.330 119.035 119.600 -0.393 0.000 2.319 29 M HA -0.084 4.401 4.480 0.007 0.000 0.265 29 M C 2.495 178.588 176.300 -0.346 0.000 1.068 29 M CA 1.494 56.454 55.300 -0.566 0.000 1.118 29 M CB -0.570 31.609 32.600 -0.701 0.000 1.395 29 M HN 0.258 nan 8.290 nan 0.000 0.435 30 S N -0.032 115.546 115.700 -0.202 0.000 2.348 30 S HA -0.174 4.301 4.470 0.007 0.000 0.221 30 S C 1.634 176.133 174.600 -0.168 0.000 1.033 30 S CA 1.876 60.009 58.200 -0.112 0.000 1.010 30 S CB -0.439 62.755 63.200 -0.011 0.000 0.891 30 S HN 0.501 nan 8.310 nan 0.000 0.442 31 D N 1.003 121.290 120.400 -0.188 0.000 2.123 31 D HA -0.075 4.570 4.640 0.007 0.000 0.196 31 D C 1.912 178.071 176.300 -0.234 0.000 0.992 31 D CA 0.930 54.821 54.000 -0.182 0.000 0.833 31 D CB -0.592 40.119 40.800 -0.149 0.000 0.954 31 D HN 0.346 nan 8.370 nan 0.000 0.455 32 L N 0.454 121.443 121.223 -0.389 0.000 1.994 32 L HA -0.097 4.247 4.340 0.007 0.000 0.208 32 L C 2.141 178.912 176.870 -0.165 0.000 1.071 32 L CA 1.502 56.158 54.840 -0.305 0.000 0.745 32 L CB -0.470 41.262 42.059 -0.546 0.000 0.892 32 L HN 0.023 nan 8.230 nan 0.000 0.431 33 L N -1.140 119.935 121.223 -0.247 0.000 2.313 33 L HA -0.100 4.244 4.340 0.007 0.000 0.214 33 L C 2.101 178.671 176.870 -0.500 0.000 1.119 33 L CA 0.663 55.346 54.840 -0.261 0.000 0.809 33 L CB -0.429 41.528 42.059 -0.169 0.000 0.933 33 L HN 0.190 nan 8.230 nan 0.000 0.449 34 K N 0.325 120.466 120.400 -0.431 0.000 2.525 34 K HA 0.089 4.413 4.320 0.007 0.000 0.192 34 K C 1.224 177.402 176.600 -0.703 0.000 1.029 34 K CA 0.559 56.543 56.287 -0.505 0.000 1.029 34 K CB 0.119 32.480 32.500 -0.231 0.000 0.814 34 K HN 0.379 nan 8.250 nan 0.000 0.503 35 G N 1.721 110.085 108.800 -0.727 0.000 2.143 35 G HA2 -0.319 3.645 3.960 0.007 0.000 0.249 35 G HA3 -0.319 3.645 3.960 0.007 0.000 0.249 35 G C 0.675 175.522 174.900 -0.087 0.000 0.981 35 G CA 0.281 45.045 45.100 -0.560 0.000 0.665 35 G HN 0.355 nan 8.290 nan 0.000 0.528 36 R N -0.689 119.788 120.500 -0.039 0.000 2.275 36 R HA 0.373 4.717 4.340 0.007 0.000 0.199 36 R C 1.881 178.220 176.300 0.064 0.000 0.989 36 R CA 0.619 56.725 56.100 0.010 0.000 1.016 36 R CB 0.042 30.319 30.300 -0.037 0.000 0.918 36 R HN 0.491 nan 8.270 nan 0.000 0.473 37 L N -1.454 119.838 121.223 0.115 0.000 2.644 37 L HA 0.542 4.887 4.340 0.007 0.000 0.187 37 L C 0.907 177.760 176.870 -0.027 0.000 1.767 37 L CA -0.500 54.351 54.840 0.018 0.000 3.065 37 L CB 0.016 42.028 42.059 -0.080 0.000 2.923 37 L HN 0.111 nan 8.230 nan 0.000 0.799 38 G N -1.703 106.881 108.800 -0.361 0.000 2.548 38 G HA2 0.375 4.339 3.960 0.007 0.000 0.301 38 G HA3 0.375 4.339 3.960 0.007 0.000 0.301 38 G C -0.116 174.383 174.900 -0.669 0.000 1.349 38 G CA -0.326 44.437 45.100 -0.562 0.000 0.792 38 G HN 0.047 nan 8.290 nan 0.000 0.481 39 V N 1.006 120.658 119.914 -0.438 0.000 2.469 39 V HA -0.121 4.004 4.120 0.007 0.000 0.251 39 V C 3.231 179.292 176.094 -0.056 0.000 1.064 39 V CA 3.060 65.250 62.300 -0.182 0.000 1.066 39 V CB -0.928 30.866 31.823 -0.048 0.000 0.667 39 V HN 0.974 nan 8.190 nan 0.000 0.461 40 A N 0.083 122.861 122.820 -0.070 0.000 1.908 40 A HA -0.275 4.050 4.320 0.007 0.000 0.218 40 A C 2.147 179.723 177.584 -0.012 0.000 1.181 40 A CA 2.206 54.222 52.037 -0.035 0.000 0.627 40 A CB -0.451 18.534 19.000 -0.025 0.000 0.818 40 A HN 0.575 nan 8.150 nan 0.000 0.445 41 E N -1.344 118.858 120.200 0.002 0.000 2.107 41 E HA -0.047 4.308 4.350 0.007 0.000 0.191 41 E C 1.622 178.332 176.600 0.184 0.000 0.982 41 E CA 0.980 57.450 56.400 0.117 0.000 0.809 41 E CB -0.346 29.441 29.700 0.144 0.000 0.756 41 E HN 0.644 nan 8.360 nan 0.000 0.459 42 F N 1.449 121.357 119.950 -0.070 0.000 2.126 42 F HA -0.236 4.295 4.527 0.007 0.000 0.299 42 F C 2.033 177.804 175.800 -0.049 0.000 1.096 42 F CA 1.674 59.649 58.000 -0.041 0.000 1.255 42 F CB -0.645 38.294 39.000 -0.102 0.000 0.997 42 F HN -0.070 nan 8.300 nan 0.000 0.479 43 T N 0.871 115.315 114.554 -0.184 0.000 2.746 43 T HA -0.170 4.184 4.350 0.007 0.000 0.267 43 T C 2.062 176.574 174.700 -0.313 0.000 1.039 43 T CA 1.618 63.512 62.100 -0.343 0.000 1.142 43 T CB -0.257 68.495 68.868 -0.193 0.000 0.866 43 T HN 0.272 nan 8.240 nan 0.000 0.444 44 R N 0.368 120.772 120.500 -0.160 0.000 2.081 44 R HA -0.035 4.310 4.340 0.007 0.000 0.235 44 R C 2.430 178.648 176.300 -0.138 0.000 1.131 44 R CA 1.111 57.139 56.100 -0.119 0.000 0.960 44 R CB -0.698 29.573 30.300 -0.047 0.000 0.856 44 R HN 0.251 nan 8.270 nan 0.000 0.436 45 L N 1.342 122.510 121.223 -0.092 0.000 2.012 45 L HA -0.226 4.119 4.340 0.007 0.000 0.210 45 L C 2.038 178.758 176.870 -0.251 0.000 1.073 45 L CA 1.873 56.680 54.840 -0.055 0.000 0.748 45 L CB -0.421 41.723 42.059 0.142 0.000 0.891 45 L HN 0.106 nan 8.230 nan 0.000 0.431 46 Q N -0.096 119.415 119.800 -0.483 0.000 2.167 46 Q HA -0.183 4.161 4.340 0.007 0.000 0.202 46 Q C 2.152 177.853 176.000 -0.499 0.000 0.970 46 Q CA 1.655 57.085 55.803 -0.623 0.000 0.855 46 Q CB -0.250 27.985 28.738 -0.839 0.000 0.911 46 Q HN 0.699 nan 8.270 nan 0.000 0.438 47 E N 0.287 120.241 120.200 -0.411 0.000 2.077 47 E HA -0.173 4.181 4.350 0.007 0.000 0.193 47 E C 2.067 178.601 176.600 -0.110 0.000 0.989 47 E CA 0.787 57.025 56.400 -0.270 0.000 0.800 47 E CB 0.110 29.695 29.700 -0.192 0.000 0.746 47 E HN 0.266 nan 8.360 nan 0.000 0.452 48 Q N 0.103 119.813 119.800 -0.150 0.000 2.124 48 Q HA -0.103 4.241 4.340 0.007 0.000 0.202 48 Q C 2.205 177.929 176.000 -0.461 0.000 0.977 48 Q CA 1.398 57.130 55.803 -0.118 0.000 0.850 48 Q CB -0.372 28.366 28.738 0.001 0.000 0.901 48 Q HN 0.271 nan 8.270 nan 0.000 0.429 49 A N -0.125 122.263 122.820 -0.719 0.000 1.930 49 A HA -0.170 4.154 4.320 0.007 0.000 0.217 49 A C 1.880 179.063 177.584 -0.668 0.000 1.175 49 A CA 1.166 52.426 52.037 -1.296 0.000 0.627 49 A CB -0.991 17.496 19.000 -0.854 0.000 0.815 49 A HN 0.519 nan 8.150 nan 0.000 0.443 50 W N 0.813 121.799 121.300 -0.523 0.000 2.335 50 W HA -0.186 4.478 4.660 0.007 0.000 0.311 50 W C 1.754 178.171 176.519 -0.171 0.000 1.213 50 W CA 2.007 59.184 57.345 -0.279 0.000 1.274 50 W CB -0.408 28.919 29.460 -0.222 0.000 1.148 50 W HN 0.263 nan 8.180 nan 0.000 0.498 51 L N 0.036 121.180 121.223 -0.132 0.000 2.012 51 L HA -0.234 4.110 4.340 0.007 0.000 0.210 51 L C 2.618 179.332 176.870 -0.261 0.000 1.073 51 L CA 2.065 56.749 54.840 -0.260 0.000 0.748 51 L CB -1.421 40.607 42.059 -0.051 0.000 0.891 51 L HN 0.169 nan 8.230 nan 0.000 0.431 52 F N -2.393 117.402 119.950 -0.258 0.000 2.293 52 F HA -0.086 4.445 4.527 0.006 0.000 0.297 52 F C 2.210 177.732 175.800 -0.464 0.000 1.089 52 F CA 0.447 58.172 58.000 -0.458 0.000 1.377 52 F CB -1.298 37.303 39.000 -0.667 0.000 1.051 52 F HN -0.123 nan 8.300 nan 0.000 0.511 53 Y N 1.679 121.863 120.300 -0.193 0.000 2.242 53 Y HA -0.151 4.403 4.550 0.006 0.000 0.291 53 Y C 2.707 178.505 175.900 -0.169 0.000 1.137 53 Y CA 2.136 60.169 58.100 -0.112 0.000 1.181 53 Y CB -0.947 37.460 38.460 -0.089 0.000 0.989 53 Y HN 0.108 nan 8.280 nan 0.000 0.527 54 T N -0.156 114.270 114.554 -0.213 0.000 2.635 54 T HA -0.303 4.052 4.350 0.007 0.000 0.267 54 T C 2.192 176.779 174.700 -0.189 0.000 1.040 54 T CA 1.570 63.500 62.100 -0.284 0.000 1.156 54 T CB -0.725 67.780 68.868 -0.605 0.000 0.863 54 T HN 0.456 nan 8.240 nan 0.000 0.430 55 A N 1.271 123.955 122.820 -0.227 0.000 1.877 55 A HA -0.046 4.278 4.320 0.007 0.000 0.216 55 A C 2.262 179.744 177.584 -0.170 0.000 1.186 55 A CA 1.543 53.457 52.037 -0.205 0.000 0.620 55 A CB -0.932 17.914 19.000 -0.256 0.000 0.822 55 A HN 0.413 nan 8.150 nan 0.000 0.443 56 L N 0.212 121.316 121.223 -0.198 0.000 2.013 56 L HA -0.219 4.125 4.340 0.007 0.000 0.212 56 L C 2.125 179.015 176.870 0.034 0.000 1.073 56 L CA 2.666 57.429 54.840 -0.128 0.000 0.753 56 L CB -0.716 41.223 42.059 -0.200 0.000 0.890 56 L HN 0.552 nan 8.230 nan 0.000 0.432 57 E N -1.265 118.980 120.200 0.076 0.000 2.208 57 E HA -0.209 4.145 4.350 0.007 0.000 0.193 57 E C 2.129 178.775 176.600 0.077 0.000 0.988 57 E CA 0.950 57.434 56.400 0.140 0.000 0.828 57 E CB -0.089 29.713 29.700 0.171 0.000 0.763 57 E HN 0.667 nan 8.360 nan 0.000 0.478 58 Q N 0.319 120.129 119.800 0.016 0.000 2.084 58 Q HA -0.152 4.192 4.340 0.007 0.000 0.202 58 Q C 2.260 178.268 176.000 0.014 0.000 0.978 58 Q CA 1.370 57.175 55.803 0.002 0.000 0.844 58 Q CB -0.162 28.554 28.738 -0.036 0.000 0.898 58 Q HN 0.230 nan 8.270 nan 0.000 0.426 59 A N 0.406 123.230 122.820 0.008 0.000 1.898 59 A HA -0.123 4.202 4.320 0.007 0.000 0.216 59 A C 2.354 179.985 177.584 0.078 0.000 1.181 59 A CA 1.189 53.240 52.037 0.023 0.000 0.620 59 A CB -0.666 18.330 19.000 -0.007 0.000 0.819 59 A HN 0.199 nan 8.150 nan 0.000 0.442 60 V N 0.795 120.785 119.914 0.127 0.000 2.255 60 V HA -0.283 3.841 4.120 0.007 0.000 0.247 60 V C 2.239 178.401 176.094 0.114 0.000 1.051 60 V CA 2.390 64.793 62.300 0.171 0.000 1.018 60 V CB -0.889 31.092 31.823 0.263 0.000 0.641 60 V HN 0.504 nan 8.190 nan 0.000 0.445 61 D N 0.437 120.892 120.400 0.092 0.000 2.116 61 D HA -0.186 4.458 4.640 0.007 0.000 0.193 61 D C 2.212 178.545 176.300 0.055 0.000 0.998 61 D CA 1.876 55.916 54.000 0.067 0.000 0.836 61 D CB -0.448 40.384 40.800 0.053 0.000 0.951 61 D HN 0.458 nan 8.370 nan 0.000 0.449 62 A N 0.481 123.330 122.820 0.048 0.000 1.877 62 A HA -0.131 4.193 4.320 0.007 0.000 0.216 62 A C 2.562 180.176 177.584 0.050 0.000 1.186 62 A CA 1.366 53.426 52.037 0.038 0.000 0.620 62 A CB -0.738 18.276 19.000 0.023 0.000 0.822 62 A HN 0.160 nan 8.150 nan 0.000 0.443 63 V N 0.045 120.000 119.914 0.068 0.000 2.427 63 V HA -0.227 3.897 4.120 0.007 0.000 0.248 63 V C 2.630 178.793 176.094 0.114 0.000 1.051 63 V CA 2.160 64.516 62.300 0.094 0.000 1.048 63 V CB -0.822 31.073 31.823 0.121 0.000 0.666 63 V HN 0.654 nan 8.190 nan 0.000 0.456 64 R N 0.386 120.940 120.500 0.091 0.000 2.096 64 R HA -0.164 4.181 4.340 0.007 0.000 0.235 64 R C 2.277 178.613 176.300 0.059 0.000 1.127 64 R CA 1.631 57.773 56.100 0.069 0.000 0.968 64 R CB -0.410 29.922 30.300 0.053 0.000 0.861 64 R HN 0.484 nan 8.270 nan 0.000 0.440 65 A N 0.458 123.311 122.820 0.053 0.000 1.972 65 A HA -0.162 4.163 4.320 0.007 0.000 0.219 65 A C 2.064 179.675 177.584 0.045 0.000 1.169 65 A CA 1.851 53.913 52.037 0.042 0.000 0.635 65 A CB -0.533 18.488 19.000 0.035 0.000 0.810 65 A HN 0.588 nan 8.150 nan 0.000 0.446 66 S N -1.747 113.988 115.700 0.059 0.000 2.561 66 S HA 0.334 4.808 4.470 0.007 0.000 0.225 66 S C 1.405 176.057 174.600 0.087 0.000 0.977 66 S CA 1.157 59.395 58.200 0.064 0.000 0.926 66 S CB -0.415 62.822 63.200 0.061 0.000 0.769 66 S HN 1.975 nan 8.310 nan 0.000 0.533 67 G N 0.334 109.188 108.800 0.089 0.000 2.132 67 G HA2 -0.252 3.713 3.960 0.007 0.000 0.234 67 G HA3 -0.252 3.713 3.960 0.007 0.000 0.234 67 G C -0.252 174.710 174.900 0.103 0.000 0.989 67 G CA 0.063 45.206 45.100 0.072 0.000 0.676 67 G HN 0.628 nan 8.290 nan 0.000 0.522 68 F N 1.136 121.080 119.950 -0.010 0.000 2.410 68 F HA 0.564 5.096 4.527 0.008 0.000 0.349 68 F C 1.047 176.828 175.800 -0.032 0.000 1.117 68 F CA 0.224 58.215 58.000 -0.015 0.000 1.104 68 F CB 1.338 40.337 39.000 -0.002 0.000 1.122 68 F HN 1.339 nan 8.300 nan 0.000 0.483 69 A N 3.817 126.256 122.820 -0.634 0.000 2.832 69 A HA -0.300 4.024 4.320 0.007 0.000 0.280 69 A C 1.595 179.047 177.584 -0.221 0.000 1.464 69 A CA 1.457 53.215 52.037 -0.464 0.000 0.804 69 A CB -2.467 16.286 19.000 -0.411 0.000 1.020 69 A HN 0.926 nan 8.150 nan 0.000 0.563 70 E N 0.100 120.211 120.200 -0.149 0.000 2.085 70 E HA -0.238 4.117 4.350 0.007 0.000 0.194 70 E C 2.379 178.925 176.600 -0.090 0.000 0.994 70 E CA 1.702 58.053 56.400 -0.081 0.000 0.801 70 E CB -0.207 29.464 29.700 -0.049 0.000 0.743 70 E HN 1.232 nan 8.360 nan 0.000 0.453 71 S N 0.891 116.521 115.700 -0.117 0.000 2.402 71 S HA -0.150 4.324 4.470 0.007 0.000 0.229 71 S C 2.060 176.585 174.600 -0.125 0.000 1.021 71 S CA 0.680 58.817 58.200 -0.106 0.000 0.974 71 S CB -0.261 62.869 63.200 -0.115 0.000 0.800 71 S HN 0.156 nan 8.310 nan 0.000 0.484 72 L N 1.144 122.251 121.223 -0.194 0.000 2.046 72 L HA 0.243 4.587 4.340 0.007 0.000 0.208 72 L C 1.200 177.978 176.870 -0.154 0.000 1.077 72 L CA 1.452 56.147 54.840 -0.243 0.000 0.747 72 L CB -0.483 41.355 42.059 -0.370 0.000 0.896 72 L HN 0.393 nan 8.230 nan 0.000 0.432 73 L N 0.952 122.073 121.223 -0.170 0.000 2.533 73 L HA 0.095 4.440 4.340 0.007 0.000 0.239 73 L C -0.189 176.702 176.870 0.035 0.000 1.376 73 L CA -0.400 54.369 54.840 -0.119 0.000 1.240 73 L CB -0.960 41.043 42.059 -0.093 0.000 1.487 73 L HN 0.126 nan 8.230 nan 0.000 0.419 74 D N 2.684 123.142 120.400 0.097 0.000 2.382 74 D HA 0.054 4.699 4.640 0.007 0.000 0.259 74 D C -1.246 175.104 176.300 0.084 0.000 1.224 74 D CA -1.858 52.209 54.000 0.110 0.000 0.894 74 D CB 1.485 42.408 40.800 0.205 0.000 1.127 74 D HN 0.082 nan 8.370 nan 0.000 0.487 75 P HA -0.087 nan 4.420 nan 0.000 0.222 75 P C 1.008 178.344 177.300 0.060 0.000 1.147 75 P CA 0.731 63.868 63.100 0.062 0.000 0.790 75 P CB 0.049 31.785 31.700 0.059 0.000 0.780 76 A N 0.006 122.866 122.820 0.067 0.000 2.084 76 A HA -0.157 4.167 4.320 0.007 0.000 0.221 76 A C 2.149 179.788 177.584 0.092 0.000 1.161 76 A CA 1.261 53.340 52.037 0.070 0.000 0.653 76 A CB -1.594 17.445 19.000 0.064 0.000 0.802 76 A HN 0.201 nan 8.150 nan 0.000 0.457 77 L N -0.529 120.718 121.223 0.040 0.000 2.395 77 L HA -0.044 4.300 4.340 0.007 0.000 0.218 77 L C 0.462 177.407 176.870 0.126 0.000 1.130 77 L CA -0.138 54.725 54.840 0.039 0.000 0.826 77 L CB -0.644 41.177 42.059 -0.397 0.000 0.941 77 L HN 0.383 nan 8.230 nan 0.000 0.451 78 N N 0.635 119.388 118.700 0.088 0.000 2.357 78 N HA -0.067 4.677 4.740 0.007 0.000 0.257 78 N C 0.747 176.353 175.510 0.159 0.000 1.250 78 N CA -0.121 53.029 53.050 0.166 0.000 0.862 78 N CB 0.547 39.109 38.487 0.124 0.000 1.066 78 N HN 0.131 nan 8.380 nan 0.000 0.468 79 R N 1.886 122.507 120.500 0.203 0.000 2.344 79 R HA 0.126 4.471 4.340 0.007 0.000 0.209 79 R C 1.545 177.873 176.300 0.048 0.000 0.886 79 R CA 0.111 56.220 56.100 0.017 0.000 1.040 79 R CB -0.402 29.769 30.300 -0.216 0.000 1.114 79 R HN 0.591 nan 8.270 nan 0.000 0.547 80 A N 1.830 124.729 122.820 0.132 0.000 1.883 80 A HA -0.174 4.150 4.320 0.007 0.000 0.217 80 A C 1.894 179.644 177.584 0.277 0.000 1.186 80 A CA 1.424 53.561 52.037 0.166 0.000 0.624 80 A CB -0.292 18.753 19.000 0.076 0.000 0.822 80 A HN 0.288 nan 8.150 nan 0.000 0.444 81 E N -0.407 119.912 120.200 0.199 0.000 2.110 81 E HA -0.120 4.235 4.350 0.007 0.000 0.193 81 E C 2.005 178.677 176.600 0.121 0.000 0.988 81 E CA 1.238 57.748 56.400 0.183 0.000 0.804 81 E CB -0.299 29.476 29.700 0.125 0.000 0.745 81 E HN 0.415 nan 8.360 nan 0.000 0.458 82 V N 1.536 121.493 119.914 0.071 0.000 2.343 82 V HA -0.249 3.875 4.120 0.007 0.000 0.247 82 V C 2.348 178.447 176.094 0.009 0.000 1.051 82 V CA 1.406 63.717 62.300 0.019 0.000 1.036 82 V CB -0.387 31.411 31.823 -0.043 0.000 0.654 82 V HN 0.237 nan 8.190 nan 0.000 0.451 83 L N 0.004 121.242 121.223 0.024 0.000 2.046 83 L HA -0.180 4.164 4.340 0.007 0.000 0.208 83 L C 2.665 179.433 176.870 -0.170 0.000 1.077 83 L CA 1.690 56.478 54.840 -0.086 0.000 0.747 83 L CB -0.677 41.330 42.059 -0.087 0.000 0.896 83 L HN 0.360 nan 8.230 nan 0.000 0.432 84 A N -0.223 122.576 122.820 -0.035 0.000 1.972 84 A HA -0.187 4.137 4.320 0.007 0.000 0.219 84 A C 2.346 179.917 177.584 -0.022 0.000 1.169 84 A CA 1.327 53.291 52.037 -0.123 0.000 0.635 84 A CB -0.424 18.624 19.000 0.080 0.000 0.810 84 A HN 0.344 nan 8.150 nan 0.000 0.446 85 R N -0.393 120.108 120.500 0.000 0.000 2.092 85 R HA -0.094 4.250 4.340 0.007 0.000 0.231 85 R C 1.436 177.713 176.300 -0.039 0.000 1.119 85 R CA 1.307 57.409 56.100 0.004 0.000 0.970 85 R CB -0.378 29.933 30.300 0.018 0.000 0.864 85 R HN 0.437 nan 8.270 nan 0.000 0.440 86 D N 0.978 121.327 120.400 -0.085 0.000 2.117 86 D HA -0.125 4.519 4.640 0.007 0.000 0.197 86 D C 1.995 178.173 176.300 -0.204 0.000 0.987 86 D CA 1.075 55.016 54.000 -0.099 0.000 0.829 86 D CB -0.143 40.591 40.800 -0.110 0.000 0.961 86 D HN 0.146 nan 8.370 nan 0.000 0.460 87 L N 0.808 121.794 121.223 -0.395 0.000 2.083 87 L HA -0.160 4.184 4.340 0.007 0.000 0.209 87 L C 1.936 178.580 176.870 -0.376 0.000 1.083 87 L CA 0.928 55.351 54.840 -0.696 0.000 0.752 87 L CB -0.291 40.785 42.059 -1.638 0.000 0.899 87 L HN -0.081 nan 8.230 nan 0.000 0.433 88 D N 0.326 120.709 120.400 -0.028 0.000 2.149 88 D HA -0.175 4.469 4.640 0.007 0.000 0.198 88 D C 2.180 178.506 176.300 0.043 0.000 0.990 88 D CA 1.251 55.344 54.000 0.156 0.000 0.839 88 D CB -0.002 40.882 40.800 0.139 0.000 0.948 88 D HN 0.324 nan 8.370 nan 0.000 0.460 89 K N 0.027 120.421 120.400 -0.010 0.000 2.031 89 K HA 0.033 4.357 4.320 0.007 0.000 0.205 89 K C 2.359 178.950 176.600 -0.015 0.000 1.049 89 K CA 0.384 56.668 56.287 -0.004 0.000 0.939 89 K CB -0.077 32.425 32.500 0.003 0.000 0.717 89 K HN 0.085 nan 8.250 nan 0.000 0.438 90 L N 1.303 122.491 121.223 -0.058 0.000 2.046 90 L HA -0.192 4.152 4.340 0.007 0.000 0.208 90 L C 1.844 178.682 176.870 -0.054 0.000 1.077 90 L CA 1.038 55.844 54.840 -0.056 0.000 0.747 90 L CB -0.307 41.678 42.059 -0.124 0.000 0.896 90 L HN 0.254 nan 8.230 nan 0.000 0.432 91 N N -0.455 118.206 118.700 -0.065 0.000 2.424 91 N HA -0.000 4.744 4.740 0.007 0.000 0.178 91 N C 1.444 176.977 175.510 0.039 0.000 1.060 91 N CA 1.040 54.090 53.050 0.000 0.000 0.901 91 N CB 0.678 39.205 38.487 0.066 0.000 0.979 91 N HN 0.407 nan 8.380 nan 0.000 0.451 92 G N 0.705 109.527 108.800 0.037 0.000 2.162 92 G HA2 -0.252 3.713 3.960 0.007 0.000 0.260 92 G HA3 -0.252 3.713 3.960 0.007 0.000 0.260 92 G C 0.045 174.970 174.900 0.042 0.000 0.976 92 G CA 0.884 46.005 45.100 0.035 0.000 0.655 92 G HN 0.615 nan 8.290 nan 0.000 0.533 93 S N -1.884 113.860 115.700 0.074 0.000 2.587 93 S HA 0.643 5.117 4.470 0.007 0.000 0.269 93 S C 1.163 175.802 174.600 0.066 0.000 1.154 93 S CA 0.832 59.058 58.200 0.043 0.000 0.824 93 S CB 0.798 64.009 63.200 0.017 0.000 1.118 93 S HN 1.545 nan 8.310 nan 0.000 0.462 94 S N 0.805 116.468 115.700 -0.062 0.000 2.561 94 S HA -0.005 4.470 4.470 0.007 0.000 0.225 94 S C 1.183 175.445 174.600 -0.562 0.000 0.977 94 S CA 1.001 59.044 58.200 -0.261 0.000 0.926 94 S CB -0.559 62.503 63.200 -0.229 0.000 0.769 94 S HN 0.824 nan 8.310 nan 0.000 0.533 95 E N 1.597 121.618 120.200 -0.298 0.000 2.502 95 E HA -0.065 4.290 4.350 0.007 0.000 0.194 95 E C 1.681 178.131 176.600 -0.250 0.000 1.062 95 E CA 0.349 56.585 56.400 -0.273 0.000 0.867 95 E CB -0.558 29.067 29.700 -0.124 0.000 0.888 95 E HN 0.893 nan 8.360 nan 0.000 0.510 96 W N 1.298 122.520 121.300 -0.130 0.000 2.424 96 W HA -0.097 4.568 4.660 0.007 0.000 0.264 96 W C 1.028 177.449 176.519 -0.163 0.000 1.229 96 W CA 0.398 57.656 57.345 -0.146 0.000 1.208 96 W CB -0.563 28.786 29.460 -0.184 0.000 1.127 96 W HN 0.039 nan 8.180 nan 0.000 0.588 97 R N 0.793 120.751 120.500 -0.903 0.000 2.148 97 R HA -0.078 4.266 4.340 0.007 0.000 0.227 97 R C 2.497 178.642 176.300 -0.258 0.000 1.103 97 R CA 1.637 57.286 56.100 -0.751 0.000 0.983 97 R CB -0.414 29.325 30.300 -0.935 0.000 0.874 97 R HN 0.029 nan 8.270 nan 0.000 0.451 98 S N -0.010 115.568 115.700 -0.204 0.000 2.461 98 S HA -0.003 4.471 4.470 0.007 0.000 0.228 98 S C 1.625 176.207 174.600 -0.029 0.000 1.005 98 S CA 0.618 58.763 58.200 -0.093 0.000 0.942 98 S CB 0.116 63.261 63.200 -0.091 0.000 0.776 98 S HN 0.244 nan 8.310 nan 0.000 0.514 99 R N 0.953 121.454 120.500 0.000 0.000 2.437 99 R HA 0.254 4.598 4.340 0.007 0.000 0.257 99 R C 0.103 176.441 176.300 0.063 0.000 0.927 99 R CA 0.013 56.133 56.100 0.033 0.000 1.078 99 R CB 0.156 30.482 30.300 0.042 0.000 1.161 99 R HN 0.445 nan 8.270 nan 0.000 0.529 100 I N -2.470 118.158 120.570 0.096 0.000 2.707 100 I HA 0.557 4.731 4.170 0.007 0.000 0.309 100 I C -0.524 175.650 176.117 0.094 0.000 1.001 100 I CA -0.811 60.555 61.300 0.110 0.000 1.129 100 I CB 2.207 40.316 38.000 0.181 0.000 1.308 100 I HN -0.280 nan 8.210 nan 0.000 0.466 101 T N 2.442 117.041 114.554 0.074 0.000 2.923 101 T HA 0.637 4.991 4.350 0.007 0.000 0.311 101 T C -0.656 174.077 174.700 0.055 0.000 1.183 101 T CA -0.400 61.737 62.100 0.062 0.000 1.020 101 T CB 1.450 70.343 68.868 0.040 0.000 1.165 101 T HN 0.981 nan 8.240 nan 0.000 0.482 102 A N 3.391 126.241 122.820 0.051 0.000 2.561 102 A HA 0.469 4.793 4.320 0.007 0.000 0.251 102 A C 1.033 178.639 177.584 0.038 0.000 1.062 102 A CA 0.421 52.486 52.037 0.046 0.000 0.761 102 A CB -0.630 18.390 19.000 0.032 0.000 0.986 102 A HN 1.340 nan 8.150 nan 0.000 0.510 103 S N 3.331 119.055 115.700 0.039 0.000 2.563 103 S HA 0.124 4.598 4.470 0.007 0.000 0.269 103 S C -1.491 173.131 174.600 0.035 0.000 1.364 103 S CA -0.068 58.150 58.200 0.029 0.000 1.010 103 S CB 0.001 63.213 63.200 0.020 0.000 0.877 103 S HN 0.497 nan 8.310 nan 0.000 0.549 104 P HA -0.106 nan 4.420 nan 0.000 0.215 104 P C 1.603 178.935 177.300 0.052 0.000 1.157 104 P CA 2.181 65.303 63.100 0.036 0.000 0.874 104 P CB -0.316 31.402 31.700 0.031 0.000 0.790 105 A N -0.882 121.972 122.820 0.057 0.000 1.969 105 A HA -0.120 4.204 4.320 0.007 0.000 0.218 105 A C 2.284 179.925 177.584 0.096 0.000 1.169 105 A CA 1.565 53.654 52.037 0.085 0.000 0.635 105 A CB -1.605 17.430 19.000 0.058 0.000 0.810 105 A HN 0.052 nan 8.150 nan 0.000 0.445 106 V N 0.165 120.134 119.914 0.092 0.000 2.515 106 V HA -0.226 3.898 4.120 0.007 0.000 0.250 106 V C 2.354 178.469 176.094 0.035 0.000 1.058 106 V CA 1.676 64.047 62.300 0.118 0.000 1.064 106 V CB -0.679 31.243 31.823 0.164 0.000 0.675 106 V HN 0.561 nan 8.190 nan 0.000 0.461 107 I N 0.227 120.812 120.570 0.025 0.000 2.127 107 I HA -0.261 3.913 4.170 0.007 0.000 0.241 107 I C 2.360 178.461 176.117 -0.028 0.000 1.075 107 I CA 1.795 63.093 61.300 -0.004 0.000 1.334 107 I CB -0.480 37.527 38.000 0.013 0.000 1.040 107 I HN 0.316 nan 8.210 nan 0.000 0.405 108 D N -0.083 120.323 120.400 0.011 0.000 2.117 108 D HA -0.228 4.416 4.640 0.007 0.000 0.197 108 D C 1.974 178.134 176.300 -0.233 0.000 0.987 108 D CA 1.337 55.353 54.000 0.027 0.000 0.829 108 D CB -0.365 40.566 40.800 0.218 0.000 0.961 108 D HN 0.306 nan 8.370 nan 0.000 0.460 109 Y N 1.769 121.710 120.300 -0.598 0.000 2.163 109 Y HA -0.148 4.406 4.550 0.007 0.000 0.288 109 Y C 2.257 177.747 175.900 -0.682 0.000 1.136 109 Y CA 0.545 57.967 58.100 -1.130 0.000 1.147 109 Y CB -0.629 37.345 38.460 -0.811 0.000 0.987 109 Y HN -0.213 nan 8.280 nan 0.000 0.509 110 V N 1.046 120.753 119.914 -0.346 0.000 2.343 110 V HA -0.307 3.817 4.120 0.007 0.000 0.247 110 V C 2.246 178.194 176.094 -0.244 0.000 1.051 110 V CA 2.013 64.121 62.300 -0.320 0.000 1.036 110 V CB -0.731 30.966 31.823 -0.211 0.000 0.654 110 V HN 0.381 nan 8.190 nan 0.000 0.451 111 N N 0.301 118.894 118.700 -0.177 0.000 2.104 111 N HA -0.207 4.537 4.740 0.007 0.000 0.190 111 N C 1.970 177.406 175.510 -0.124 0.000 1.024 111 N CA 1.579 54.559 53.050 -0.116 0.000 0.853 111 N CB -0.471 37.980 38.487 -0.059 0.000 1.008 111 N HN 0.364 nan 8.380 nan 0.000 0.424 112 R N 1.247 121.639 120.500 -0.180 0.000 2.073 112 R HA 0.065 4.409 4.340 0.007 0.000 0.234 112 R C 2.129 178.317 176.300 -0.187 0.000 1.134 112 R CA 1.039 57.058 56.100 -0.135 0.000 0.952 112 R CB -0.755 29.467 30.300 -0.129 0.000 0.850 112 R HN 0.228 nan 8.270 nan 0.000 0.433 113 L N 0.294 121.326 121.223 -0.318 0.000 2.131 113 L HA -0.114 4.230 4.340 0.007 0.000 0.210 113 L C 2.241 179.003 176.870 -0.180 0.000 1.092 113 L CA 1.577 56.231 54.840 -0.310 0.000 0.759 113 L CB -0.463 41.343 42.059 -0.421 0.000 0.903 113 L HN 0.315 nan 8.230 nan 0.000 0.435 114 E N -0.142 119.965 120.200 -0.154 0.000 2.152 114 E HA -0.236 4.118 4.350 0.007 0.000 0.192 114 E C 1.982 178.543 176.600 -0.065 0.000 0.983 114 E CA 0.819 57.159 56.400 -0.100 0.000 0.818 114 E CB 0.062 29.706 29.700 -0.094 0.000 0.758 114 E HN 0.502 nan 8.360 nan 0.000 0.467 115 E N 1.115 121.281 120.200 -0.057 0.000 2.072 115 E HA -0.168 4.186 4.350 0.007 0.000 0.191 115 E C 2.079 178.672 176.600 -0.011 0.000 0.985 115 E CA 0.691 57.078 56.400 -0.022 0.000 0.801 115 E CB 0.019 29.719 29.700 -0.000 0.000 0.750 115 E HN 0.190 nan 8.360 nan 0.000 0.452 116 I N 0.747 121.306 120.570 -0.019 0.000 2.226 116 I HA -0.270 3.905 4.170 0.007 0.000 0.245 116 I C 2.861 178.975 176.117 -0.004 0.000 1.100 116 I CA 1.044 62.346 61.300 0.004 0.000 1.374 116 I CB -0.304 37.695 38.000 -0.001 0.000 1.057 116 I HN 0.138 nan 8.210 nan 0.000 0.413 117 R N 0.993 121.478 120.500 -0.024 0.000 2.070 117 R HA -0.195 4.150 4.340 0.007 0.000 0.233 117 R C 1.809 178.101 176.300 -0.013 0.000 1.137 117 R CA 2.120 58.210 56.100 -0.017 0.000 0.945 117 R CB -0.199 30.082 30.300 -0.032 0.000 0.845 117 R HN 0.261 nan 8.270 nan 0.000 0.430 118 D N 0.313 120.702 120.400 -0.018 0.000 2.144 118 D HA -0.103 4.542 4.640 0.007 0.000 0.200 118 D C 1.321 177.614 176.300 -0.011 0.000 0.978 118 D CA 1.017 55.008 54.000 -0.015 0.000 0.833 118 D CB -0.320 40.470 40.800 -0.017 0.000 0.961 118 D HN 0.258 nan 8.370 nan 0.000 0.470 119 N N -0.036 118.659 118.700 -0.009 0.000 2.463 119 N HA -0.035 4.709 4.740 0.007 0.000 0.181 119 N C 0.109 175.607 175.510 -0.019 0.000 1.078 119 N CA 0.136 53.180 53.050 -0.011 0.000 0.902 119 N CB 0.423 38.909 38.487 -0.002 0.000 0.970 119 N HN -0.136 nan 8.380 nan 0.000 0.451 120 V N 1.244 121.149 119.914 -0.016 0.000 5.949 120 V HA -0.229 3.895 4.120 0.007 0.000 0.287 120 V C -0.171 175.889 176.094 -0.056 0.000 0.603 120 V CA 0.470 62.755 62.300 -0.024 0.000 0.608 120 V CB -1.771 30.038 31.823 -0.022 0.000 0.259 120 V HN 0.327 nan 8.190 nan 0.000 0.742 121 D N 1.552 121.933 120.400 -0.031 0.000 2.468 121 D HA 0.470 5.114 4.640 0.007 0.000 0.218 121 D C 1.332 177.582 176.300 -0.083 0.000 1.155 121 D CA 0.634 54.613 54.000 -0.036 0.000 0.924 121 D CB 1.119 41.960 40.800 0.069 0.000 1.029 121 D HN 0.378 nan 8.370 nan 0.000 0.515 122 G N 4.093 112.705 108.800 -0.313 0.000 2.421 122 G HA2 -0.166 3.798 3.960 0.007 0.000 0.216 122 G HA3 -0.166 3.798 3.960 0.007 0.000 0.216 122 G C -0.800 173.967 174.900 -0.222 0.000 1.171 122 G CA 0.263 45.071 45.100 -0.487 0.000 0.775 122 G HN 0.436 nan 8.290 nan 0.000 0.543 123 P HA -0.003 nan 4.420 nan 0.000 0.217 123 P C 2.173 179.525 177.300 0.087 0.000 1.150 123 P CA 1.880 65.030 63.100 0.084 0.000 0.832 123 P CB -0.107 31.662 31.700 0.115 0.000 0.787 124 A N 0.106 122.964 122.820 0.063 0.000 1.902 124 A HA -0.156 4.169 4.320 0.007 0.000 0.217 124 A C 2.125 179.837 177.584 0.212 0.000 1.181 124 A CA 1.175 53.243 52.037 0.052 0.000 0.623 124 A CB -1.706 17.340 19.000 0.078 0.000 0.818 124 A HN 0.138 nan 8.150 nan 0.000 0.443 125 L N 0.340 121.682 121.223 0.198 0.000 2.042 125 L HA -0.123 4.221 4.340 0.007 0.000 0.210 125 L C 2.333 179.393 176.870 0.318 0.000 1.076 125 L CA 2.105 57.099 54.840 0.257 0.000 0.749 125 L CB -0.872 41.300 42.059 0.187 0.000 0.893 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 V N 0.659 120.737 119.914 0.273 0.000 2.407 126 V HA -0.244 3.881 4.120 0.007 0.000 0.248 126 V C 3.022 179.298 176.094 0.304 0.000 1.055 126 V CA 1.428 63.898 62.300 0.282 0.000 1.049 126 V CB -1.088 30.876 31.823 0.235 0.000 0.662 126 V HN 0.590 nan 8.190 nan 0.000 0.455 127 A N -0.800 122.135 122.820 0.193 0.000 1.865 127 A HA -0.276 4.048 4.320 0.007 0.000 0.217 127 A C 2.130 179.789 177.584 0.124 0.000 1.191 127 A CA 1.991 54.097 52.037 0.115 0.000 0.623 127 A CB -0.837 18.131 19.000 -0.053 0.000 0.826 127 A HN 0.659 nan 8.150 nan 0.000 0.444 128 H N -1.840 117.362 119.070 0.221 0.000 2.421 128 H HA -0.131 4.429 4.556 0.007 0.000 0.298 128 H C 2.083 177.529 175.328 0.198 0.000 1.087 128 H CA 1.629 57.778 56.048 0.169 0.000 1.330 128 H CB -0.332 29.505 29.762 0.126 0.000 1.388 128 H HN 0.699 nan 8.280 nan 0.000 0.526 129 H N 0.253 119.530 119.070 0.346 0.000 2.326 129 H HA -0.166 4.393 4.556 0.006 0.000 0.301 129 H C 2.223 177.831 175.328 0.466 0.000 1.081 129 H CA 1.628 57.961 56.048 0.476 0.000 1.334 129 H CB -0.229 29.831 29.762 0.496 0.000 1.385 129 H HN 0.348 nan 8.280 nan 0.000 0.504 130 Y N 1.231 121.812 120.300 0.467 0.000 2.097 130 Y HA -0.219 4.334 4.550 0.005 0.000 0.282 130 Y C 2.538 178.539 175.900 0.169 0.000 1.152 130 Y CA 1.916 60.243 58.100 0.378 0.000 1.136 130 Y CB -0.691 37.968 38.460 0.331 0.000 0.975 130 Y HN -0.042 nan 8.280 nan 0.000 0.498 131 V N 1.451 121.343 119.914 -0.037 0.000 2.343 131 V HA -0.273 3.851 4.120 0.007 0.000 0.247 131 V C 2.554 178.481 176.094 -0.277 0.000 1.051 131 V CA 2.258 64.392 62.300 -0.276 0.000 1.036 131 V CB -0.570 31.090 31.823 -0.271 0.000 0.654 131 V HN 0.386 nan 8.190 nan 0.000 0.451 132 R N -1.186 119.184 120.500 -0.216 0.000 2.052 132 R HA -0.039 4.305 4.340 0.007 0.000 0.226 132 R C 2.301 178.468 176.300 -0.223 0.000 1.145 132 R CA 1.571 57.524 56.100 -0.245 0.000 0.952 132 R CB -0.631 29.363 30.300 -0.508 0.000 0.847 132 R HN 0.520 nan 8.270 nan 0.000 0.431 133 Y N 0.610 120.872 120.300 -0.063 0.000 2.243 133 Y HA -0.080 4.473 4.550 0.006 0.000 0.293 133 Y C 2.207 177.950 175.900 -0.261 0.000 1.124 133 Y CA 0.423 58.444 58.100 -0.132 0.000 1.159 133 Y CB -0.586 37.704 38.460 -0.284 0.000 1.008 133 Y HN -0.053 nan 8.280 nan 0.000 0.527 134 L N 0.085 121.160 121.223 -0.246 0.000 2.141 134 L HA -0.034 4.310 4.340 0.007 0.000 0.209 134 L C 2.325 179.083 176.870 -0.185 0.000 1.094 134 L CA 1.876 56.512 54.840 -0.340 0.000 0.763 134 L CB -1.101 40.721 42.059 -0.394 0.000 0.908 134 L HN 0.233 nan 8.230 nan 0.000 0.437 135 G N -0.894 107.815 108.800 -0.153 0.000 2.402 135 G HA2 -0.332 3.632 3.960 0.007 0.000 0.216 135 G HA3 -0.332 3.632 3.960 0.007 0.000 0.216 135 G C 1.557 176.510 174.900 0.088 0.000 1.162 135 G CA 0.739 45.838 45.100 -0.001 0.000 0.777 135 G HN 0.426 nan 8.290 nan 0.000 0.539 136 N N 0.495 119.256 118.700 0.102 0.000 2.142 136 N HA 0.005 4.749 4.740 0.007 0.000 0.186 136 N C 2.338 177.951 175.510 0.171 0.000 1.023 136 N CA 0.711 53.861 53.050 0.167 0.000 0.852 136 N CB -0.322 38.251 38.487 0.142 0.000 0.998 136 N HN 0.326 nan 8.380 nan 0.000 0.424 137 L N -0.042 121.198 121.223 0.028 0.000 2.083 137 L HA -0.125 4.219 4.340 0.007 0.000 0.209 137 L C 2.096 178.969 176.870 0.005 0.000 1.083 137 L CA 1.135 55.925 54.840 -0.083 0.000 0.752 137 L CB -0.235 41.669 42.059 -0.257 0.000 0.899 137 L HN 0.122 nan 8.230 nan 0.000 0.433 138 S N -1.120 114.589 115.700 0.015 0.000 2.439 138 S HA 0.068 4.542 4.470 0.007 0.000 0.224 138 S C 1.684 176.323 174.600 0.066 0.000 1.029 138 S CA 0.788 59.008 58.200 0.034 0.000 0.946 138 S CB 0.317 63.529 63.200 0.020 0.000 0.797 138 S HN 0.528 nan 8.310 nan 0.000 0.504 139 G N 0.355 109.216 108.800 0.101 0.000 3.104 139 G HA2 0.365 4.330 3.960 0.007 0.000 0.237 139 G HA3 0.365 4.330 3.960 0.007 0.000 0.237 139 G C 1.117 176.089 174.900 0.120 0.000 1.035 139 G CA 0.365 45.538 45.100 0.122 0.000 0.844 139 G HN 0.482 nan 8.290 nan 0.000 0.531 140 G N 0.791 109.682 108.800 0.151 0.000 2.421 140 G HA2 -0.124 3.840 3.960 0.007 0.000 0.217 140 G HA3 -0.124 3.840 3.960 0.007 0.000 0.217 140 G C 1.554 176.450 174.900 -0.006 0.000 1.143 140 G CA 0.795 46.016 45.100 0.201 0.000 0.784 140 G HN 0.456 nan 8.290 nan 0.000 0.541 141 Q N -0.085 119.719 119.800 0.007 0.000 2.135 141 Q HA -0.086 4.259 4.340 0.007 0.000 0.204 141 Q C 2.976 178.955 176.000 -0.036 0.000 0.981 141 Q CA 1.680 57.482 55.803 -0.003 0.000 0.856 141 Q CB -0.379 28.404 28.738 0.075 0.000 0.902 141 Q HN 0.495 nan 8.270 nan 0.000 0.425 142 V N 0.295 120.195 119.914 -0.024 0.000 2.358 142 V HA -0.212 3.912 4.120 0.007 0.000 0.246 142 V C 2.060 178.097 176.094 -0.094 0.000 1.047 142 V CA 1.794 64.076 62.300 -0.031 0.000 1.035 142 V CB -0.515 31.313 31.823 0.009 0.000 0.658 142 V HN 0.180 nan 8.190 nan 0.000 0.452 143 I N 0.681 121.160 120.570 -0.152 0.000 2.252 143 I HA -0.198 3.977 4.170 0.007 0.000 0.245 143 I C 2.879 178.728 176.117 -0.447 0.000 1.102 143 I CA 1.421 62.569 61.300 -0.252 0.000 1.385 143 I CB -0.366 37.495 38.000 -0.232 0.000 1.064 143 I HN 0.351 nan 8.210 nan 0.000 0.414 144 A N 0.608 123.038 122.820 -0.649 0.000 1.908 144 A HA -0.267 4.057 4.320 0.007 0.000 0.218 144 A C 2.440 179.906 177.584 -0.196 0.000 1.181 144 A CA 1.891 53.638 52.037 -0.484 0.000 0.627 144 A CB -0.677 18.162 19.000 -0.269 0.000 0.818 144 A HN 0.338 nan 8.150 nan 0.000 0.445 145 R N -0.994 119.432 120.500 -0.124 0.000 2.081 145 R HA -0.077 4.267 4.340 0.007 0.000 0.235 145 R C 2.189 178.431 176.300 -0.096 0.000 1.131 145 R CA 1.796 57.851 56.100 -0.075 0.000 0.960 145 R CB -0.291 29.982 30.300 -0.045 0.000 0.856 145 R HN 0.586 nan 8.270 nan 0.000 0.436 146 M N -0.483 119.064 119.600 -0.089 0.000 2.229 146 M HA -0.160 4.324 4.480 0.007 0.000 0.264 146 M C 2.074 178.362 176.300 -0.020 0.000 1.063 146 M CA 1.200 56.495 55.300 -0.009 0.000 1.114 146 M CB -0.073 32.539 32.600 0.020 0.000 1.387 146 M HN 0.155 nan 8.290 nan 0.000 0.420 147 M N -0.083 119.434 119.600 -0.138 0.000 2.175 147 M HA -0.182 4.302 4.480 0.007 0.000 0.264 147 M C 2.136 178.371 176.300 -0.110 0.000 1.063 147 M CA 1.720 56.921 55.300 -0.165 0.000 1.119 147 M CB -1.250 31.062 32.600 -0.480 0.000 1.377 147 M HN 0.392 nan 8.290 nan 0.000 0.415 148 Q N 0.029 119.760 119.800 -0.116 0.000 2.083 148 Q HA -0.112 4.232 4.340 0.007 0.000 0.198 148 Q C 2.090 178.016 176.000 -0.123 0.000 0.969 148 Q CA 1.088 56.841 55.803 -0.084 0.000 0.838 148 Q CB 0.115 28.817 28.738 -0.058 0.000 0.900 148 Q HN 0.389 nan 8.270 nan 0.000 0.436 149 R N -0.678 119.709 120.500 -0.189 0.000 2.115 149 R HA -0.085 4.259 4.340 0.007 0.000 0.230 149 R C 1.862 177.875 176.300 -0.477 0.000 1.111 149 R CA 1.113 57.024 56.100 -0.314 0.000 0.976 149 R CB -0.090 29.993 30.300 -0.362 0.000 0.870 149 R HN 0.499 nan 8.270 nan 0.000 0.445 150 H N -1.867 116.996 119.070 -0.344 0.000 2.582 150 H HA 0.063 4.623 4.556 0.007 0.000 0.269 150 H C 0.748 175.675 175.328 -0.669 0.000 0.962 150 H CA 0.876 56.575 56.048 -0.582 0.000 1.230 150 H CB 0.462 29.677 29.762 -0.911 0.000 1.445 150 H HN 0.281 nan 8.280 nan 0.000 0.528 151 Y N -0.938 119.359 120.300 -0.006 0.000 2.471 151 Y HA 0.273 4.827 4.550 0.007 0.000 0.249 151 Y C 1.634 177.509 175.900 -0.041 0.000 1.116 151 Y CA 0.125 58.207 58.100 -0.030 0.000 1.240 151 Y CB 1.280 39.705 38.460 -0.058 0.000 1.251 151 Y HN 0.171 nan 8.280 nan 0.000 0.527 152 G N 1.424 110.249 108.800 0.042 0.000 2.176 152 G HA2 -0.278 3.686 3.960 0.007 0.000 0.252 152 G HA3 -0.278 3.686 3.960 0.007 0.000 0.252 152 G C -0.072 174.846 174.900 0.029 0.000 1.024 152 G CA 0.183 45.293 45.100 0.016 0.000 0.755 152 G HN 0.114 nan 8.290 nan 0.000 0.507 153 V N 0.997 120.930 119.914 0.032 0.000 2.673 153 V HA 0.135 4.259 4.120 0.007 0.000 0.303 153 V C 1.141 177.251 176.094 0.028 0.000 1.046 153 V CA -0.209 62.109 62.300 0.030 0.000 1.126 153 V CB 1.284 33.098 31.823 -0.015 0.000 0.934 153 V HN 0.468 nan 8.190 nan 0.000 0.487 154 D N 7.142 127.567 120.400 0.041 0.000 2.414 154 D HA 0.070 4.714 4.640 0.007 0.000 0.242 154 D C -1.330 175.001 176.300 0.051 0.000 1.129 154 D CA -1.288 52.734 54.000 0.036 0.000 0.885 154 D CB 1.923 42.742 40.800 0.033 0.000 1.198 154 D HN 0.296 nan 8.370 nan 0.000 0.437 155 P HA -0.142 nan 4.420 nan 0.000 0.219 155 P C 0.620 177.956 177.300 0.061 0.000 1.146 155 P CA 1.107 64.234 63.100 0.045 0.000 0.808 155 P CB 0.189 31.883 31.700 -0.010 0.000 0.779 156 E N -0.025 120.200 120.200 0.041 0.000 2.333 156 E HA -0.062 4.293 4.350 0.007 0.000 0.198 156 E C 1.635 178.273 176.600 0.063 0.000 1.007 156 E CA 0.956 57.381 56.400 0.042 0.000 0.845 156 E CB -0.358 29.357 29.700 0.025 0.000 0.766 156 E HN 0.257 nan 8.360 nan 0.000 0.507 157 A N 0.275 123.151 122.820 0.092 0.000 2.423 157 A HA 0.237 4.562 4.320 0.007 0.000 0.246 157 A C 1.141 178.854 177.584 0.215 0.000 1.278 157 A CA -0.151 51.956 52.037 0.117 0.000 0.903 157 A CB 0.229 19.301 19.000 0.121 0.000 0.997 157 A HN 0.116 nan 8.150 nan 0.000 0.510 158 L N -1.235 120.134 121.223 0.243 0.000 3.168 158 L HA 0.239 4.583 4.340 0.007 0.000 0.277 158 L C 1.991 179.089 176.870 0.381 0.000 1.245 158 L CA 0.238 55.316 54.840 0.396 0.000 1.035 158 L CB 0.552 42.852 42.059 0.402 0.000 1.399 158 L HN 0.376 nan 8.230 nan 0.000 0.580 159 G N 0.413 109.339 108.800 0.211 0.000 2.462 159 G HA2 -0.334 3.630 3.960 0.007 0.000 0.220 159 G HA3 -0.334 3.630 3.960 0.007 0.000 0.220 159 G C 1.360 176.244 174.900 -0.027 0.000 1.121 159 G CA 0.495 45.671 45.100 0.126 0.000 0.758 159 G HN 0.390 nan 8.290 nan 0.000 0.559 160 F N 0.864 120.672 119.950 -0.236 0.000 2.154 160 F HA -0.135 4.397 4.527 0.009 0.000 0.301 160 F C 1.978 177.390 175.800 -0.647 0.000 1.087 160 F CA 1.164 58.853 58.000 -0.519 0.000 1.274 160 F CB -0.158 38.431 39.000 -0.685 0.000 1.009 160 F HN 0.254 nan 8.300 nan 0.000 0.485 161 Y N -1.148 118.905 120.300 -0.411 0.000 2.490 161 Y HA 0.091 4.645 4.550 0.006 0.000 0.281 161 Y C 0.229 175.585 175.900 -0.907 0.000 1.174 161 Y CA -0.066 57.651 58.100 -0.639 0.000 1.295 161 Y CB -0.286 37.918 38.460 -0.427 0.000 1.062 161 Y HN -0.030 nan 8.280 nan 0.000 0.522 162 H N -0.724 118.180 119.070 -0.277 0.000 2.589 162 H HA 0.261 4.820 4.556 0.006 0.000 0.351 162 H C -1.483 173.602 175.328 -0.404 0.000 1.074 162 H CA -1.290 54.643 56.048 -0.191 0.000 1.203 162 H CB 1.220 30.949 29.762 -0.056 0.000 1.558 162 H HN -0.062 nan 8.280 nan 0.000 0.522 163 F N 1.241 121.196 119.950 0.008 0.000 2.308 163 F HA 0.229 4.762 4.527 0.009 0.000 0.370 163 F C 1.468 177.247 175.800 -0.035 0.000 1.100 163 F CA -0.345 57.615 58.000 -0.067 0.000 1.108 163 F CB 1.014 39.920 39.000 -0.157 0.000 1.293 163 F HN 0.811 nan 8.300 nan 0.000 0.478 164 E N 2.212 122.453 120.200 0.069 0.000 2.118 164 E HA -0.107 4.247 4.350 0.007 0.000 0.195 164 E C 2.091 178.723 176.600 0.053 0.000 0.992 164 E CA 1.225 57.654 56.400 0.049 0.000 0.804 164 E CB -0.711 29.003 29.700 0.023 0.000 0.741 164 E HN 0.736 nan 8.360 nan 0.000 0.458 165 G N -0.424 108.411 108.800 0.058 0.000 3.314 165 G HA2 0.419 4.383 3.960 0.007 0.000 0.238 165 G HA3 0.419 4.383 3.960 0.007 0.000 0.238 165 G C 0.320 175.229 174.900 0.015 0.000 1.184 165 G CA -0.059 45.064 45.100 0.039 0.000 0.806 165 G HN 0.415 nan 8.290 nan 0.000 0.536 166 I N 0.763 121.340 120.570 0.010 0.000 2.583 166 I HA 0.257 4.432 4.170 0.007 0.000 0.276 166 I C 1.172 177.295 176.117 0.010 0.000 1.089 166 I CA -0.782 60.488 61.300 -0.050 0.000 1.103 166 I CB 1.606 39.433 38.000 -0.287 0.000 1.209 166 I HN 0.030 nan 8.210 nan 0.000 0.484 167 A N 5.462 128.301 122.820 0.032 0.000 1.855 167 A HA -0.003 4.321 4.320 0.007 0.000 0.215 167 A C 1.195 178.808 177.584 0.048 0.000 1.191 167 A CA 1.212 53.274 52.037 0.043 0.000 0.613 167 A CB -0.050 18.974 19.000 0.040 0.000 0.829 167 A HN 0.594 nan 8.150 nan 0.000 0.442 168 K N 0.952 121.386 120.400 0.057 0.000 2.229 168 K HA 0.432 4.756 4.320 0.007 0.000 0.247 168 K C 0.257 176.907 176.600 0.084 0.000 1.117 168 K CA -0.260 56.067 56.287 0.067 0.000 1.036 168 K CB 0.577 33.120 32.500 0.070 0.000 1.654 168 K HN 0.355 nan 8.250 nan 0.000 0.405 169 L N 1.440 122.701 121.223 0.064 0.000 2.042 169 L HA -0.275 4.069 4.340 0.007 0.000 0.210 169 L C 2.105 179.033 176.870 0.095 0.000 1.076 169 L CA 1.342 56.218 54.840 0.060 0.000 0.749 169 L CB -0.295 41.791 42.059 0.044 0.000 0.893 169 L HN 0.457 nan 8.230 nan 0.000 0.432 170 K N -0.202 120.245 120.400 0.078 0.000 2.057 170 K HA -0.113 4.211 4.320 0.007 0.000 0.207 170 K C 2.085 178.736 176.600 0.085 0.000 1.049 170 K CA 1.161 57.492 56.287 0.074 0.000 0.931 170 K CB -0.594 31.940 32.500 0.056 0.000 0.714 170 K HN 0.202 nan 8.250 nan 0.000 0.440 171 V N 0.438 120.407 119.914 0.091 0.000 2.427 171 V HA -0.227 3.898 4.120 0.007 0.000 0.248 171 V C 2.174 178.329 176.094 0.102 0.000 1.051 171 V CA 1.391 63.739 62.300 0.081 0.000 1.048 171 V CB -0.580 31.288 31.823 0.075 0.000 0.666 171 V HN 0.195 nan 8.190 nan 0.000 0.456 172 Y N 1.081 121.393 120.300 0.020 0.000 2.200 172 Y HA -0.200 4.354 4.550 0.007 0.000 0.290 172 Y C 2.540 178.471 175.900 0.053 0.000 1.137 172 Y CA 1.806 59.919 58.100 0.022 0.000 1.163 172 Y CB -0.030 38.419 38.460 -0.019 0.000 0.988 172 Y HN 0.133 nan 8.280 nan 0.000 0.518 173 K N -0.225 120.302 120.400 0.213 0.000 2.097 173 K HA -0.166 4.158 4.320 0.007 0.000 0.206 173 K C 1.548 178.226 176.600 0.130 0.000 1.049 173 K CA 1.483 57.864 56.287 0.156 0.000 0.933 173 K CB -0.157 32.404 32.500 0.102 0.000 0.717 173 K HN 0.335 nan 8.250 nan 0.000 0.442 174 D N 1.010 121.460 120.400 0.083 0.000 2.117 174 D HA -0.138 4.507 4.640 0.007 0.000 0.197 174 D C 1.697 178.011 176.300 0.025 0.000 0.987 174 D CA 1.176 55.210 54.000 0.057 0.000 0.829 174 D CB -0.039 40.784 40.800 0.038 0.000 0.961 174 D HN 0.289 nan 8.370 nan 0.000 0.460 175 E N -0.595 119.589 120.200 -0.026 0.000 2.106 175 E HA -0.170 4.185 4.350 0.007 0.000 0.192 175 E C 1.912 178.454 176.600 -0.097 0.000 0.984 175 E CA 0.374 56.719 56.400 -0.092 0.000 0.806 175 E CB -0.128 29.472 29.700 -0.168 0.000 0.750 175 E HN 0.334 nan 8.360 nan 0.000 0.458 176 Y N 1.813 121.993 120.300 -0.200 0.000 2.128 176 Y HA -0.235 4.318 4.550 0.004 0.000 0.284 176 Y C 2.208 178.100 175.900 -0.013 0.000 1.154 176 Y CA 1.723 59.758 58.100 -0.109 0.000 1.149 176 Y CB 0.066 38.514 38.460 -0.021 0.000 0.976 176 Y HN -0.153 nan 8.280 nan 0.000 0.505 177 R N -0.160 120.464 120.500 0.206 0.000 2.096 177 R HA -0.158 4.186 4.340 0.007 0.000 0.235 177 R C 2.015 178.317 176.300 0.004 0.000 1.127 177 R CA 1.424 57.602 56.100 0.130 0.000 0.968 177 R CB -0.219 30.169 30.300 0.146 0.000 0.861 177 R HN 0.368 nan 8.270 nan 0.000 0.440 178 E N 0.843 121.029 120.200 -0.024 0.000 2.107 178 E HA -0.127 4.228 4.350 0.007 0.000 0.191 178 E C 1.762 178.302 176.600 -0.100 0.000 0.982 178 E CA 1.110 57.478 56.400 -0.053 0.000 0.809 178 E CB 0.039 29.711 29.700 -0.047 0.000 0.756 178 E HN 0.303 nan 8.360 nan 0.000 0.459 179 K N 0.448 120.755 120.400 -0.156 0.000 2.097 179 K HA -0.041 4.283 4.320 0.007 0.000 0.206 179 K C 2.342 178.812 176.600 -0.216 0.000 1.049 179 K CA 0.692 56.853 56.287 -0.210 0.000 0.933 179 K CB -0.141 32.184 32.500 -0.291 0.000 0.717 179 K HN 0.058 nan 8.250 nan 0.000 0.442 180 L N 1.224 122.312 121.223 -0.224 0.000 2.012 180 L HA -0.246 4.098 4.340 0.007 0.000 0.210 180 L C 1.944 178.752 176.870 -0.103 0.000 1.073 180 L CA 1.124 55.868 54.840 -0.159 0.000 0.748 180 L CB -0.544 41.456 42.059 -0.099 0.000 0.891 180 L HN 0.239 nan 8.230 nan 0.000 0.431 181 N N 0.343 118.996 118.700 -0.079 0.000 2.223 181 N HA -0.161 4.583 4.740 0.007 0.000 0.185 181 N C 1.323 176.795 175.510 -0.064 0.000 1.016 181 N CA 1.301 54.317 53.050 -0.056 0.000 0.863 181 N CB -0.477 37.986 38.487 -0.039 0.000 0.983 181 N HN 0.487 nan 8.380 nan 0.000 0.429 182 N N -0.221 118.428 118.700 -0.084 0.000 2.336 182 N HA 0.035 4.779 4.740 0.007 0.000 0.189 182 N C -0.270 175.178 175.510 -0.102 0.000 1.113 182 N CA -0.336 52.663 53.050 -0.084 0.000 0.858 182 N CB 0.333 38.767 38.487 -0.087 0.000 0.970 182 N HN 0.027 nan 8.380 nan 0.000 0.471 183 L N 2.926 124.075 121.223 -0.123 0.000 2.534 183 L HA -0.007 4.337 4.340 0.007 0.000 0.271 183 L C 0.330 177.147 176.870 -0.087 0.000 1.178 183 L CA -0.277 54.472 54.840 -0.151 0.000 0.907 183 L CB -0.023 41.939 42.059 -0.162 0.000 1.164 183 L HN 0.210 nan 8.230 nan 0.000 0.482 184 E N 5.740 125.890 120.200 -0.083 0.000 2.265 184 E HA 0.382 4.736 4.350 0.007 0.000 0.272 184 E C -1.273 175.345 176.600 0.030 0.000 1.067 184 E CA -0.114 56.272 56.400 -0.024 0.000 0.900 184 E CB 0.381 30.068 29.700 -0.021 0.000 1.017 184 E HN 0.563 nan 8.360 nan 0.000 0.431 185 L N 2.989 124.238 121.223 0.043 0.000 2.401 185 L HA 0.353 4.697 4.340 0.007 0.000 0.266 185 L C 0.162 177.064 176.870 0.055 0.000 0.991 185 L CA -1.118 53.771 54.840 0.083 0.000 0.818 185 L CB 2.275 44.384 42.059 0.083 0.000 1.321 185 L HN 0.730 nan 8.230 nan 0.000 0.413 186 S N -0.537 115.199 115.700 0.059 0.000 2.624 186 S HA 0.135 4.609 4.470 0.007 0.000 0.263 186 S C 0.493 175.114 174.600 0.035 0.000 1.287 186 S CA -0.567 57.656 58.200 0.038 0.000 0.990 186 S CB 1.141 64.360 63.200 0.032 0.000 0.950 186 S HN 0.622 nan 8.310 nan 0.000 0.561 187 D N 1.133 121.547 120.400 0.023 0.000 2.116 187 D HA -0.106 4.539 4.640 0.007 0.000 0.193 187 D C 1.817 178.134 176.300 0.029 0.000 0.998 187 D CA 1.821 55.834 54.000 0.022 0.000 0.836 187 D CB -0.412 40.396 40.800 0.014 0.000 0.951 187 D HN 0.747 nan 8.370 nan 0.000 0.449 188 E N 0.447 120.662 120.200 0.025 0.000 2.072 188 E HA -0.121 4.234 4.350 0.007 0.000 0.191 188 E C 2.213 178.847 176.600 0.056 0.000 0.985 188 E CA 0.752 57.168 56.400 0.026 0.000 0.801 188 E CB -0.113 29.586 29.700 -0.001 0.000 0.750 188 E HN 0.378 nan 8.360 nan 0.000 0.452 189 Q N 0.052 119.887 119.800 0.058 0.000 2.050 189 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 189 Q C 2.325 178.395 176.000 0.117 0.000 0.980 189 Q CA 1.208 57.069 55.803 0.097 0.000 0.840 189 Q CB -0.152 28.644 28.738 0.096 0.000 0.898 189 Q HN 0.133 nan 8.270 nan 0.000 0.424 190 R N 0.983 121.531 120.500 0.080 0.000 2.091 190 R HA -0.182 4.162 4.340 0.007 0.000 0.238 190 R C 1.879 178.210 176.300 0.052 0.000 1.136 190 R CA 1.656 57.791 56.100 0.058 0.000 0.959 190 R CB 0.055 30.375 30.300 0.034 0.000 0.856 190 R HN 0.332 nan 8.270 nan 0.000 0.437 191 E N -1.273 118.963 120.200 0.060 0.000 2.110 191 E HA -0.248 4.106 4.350 0.007 0.000 0.193 191 E C 1.896 178.548 176.600 0.087 0.000 0.988 191 E CA 1.411 57.845 56.400 0.056 0.000 0.804 191 E CB -0.237 29.494 29.700 0.052 0.000 0.745 191 E HN 0.472 nan 8.360 nan 0.000 0.458 192 H N 1.040 120.116 119.070 0.011 0.000 2.357 192 H HA -0.046 4.514 4.556 0.007 0.000 0.301 192 H C 2.040 177.383 175.328 0.024 0.000 1.082 192 H CA 1.337 57.394 56.048 0.016 0.000 1.342 192 H CB -0.227 29.542 29.762 0.012 0.000 1.389 192 H HN 0.100 nan 8.280 nan 0.000 0.511 193 L N -0.368 120.846 121.223 -0.014 0.000 2.012 193 L HA -0.174 4.170 4.340 0.007 0.000 0.210 193 L C 2.207 179.035 176.870 -0.069 0.000 1.073 193 L CA 1.443 56.246 54.840 -0.061 0.000 0.748 193 L CB -0.305 41.767 42.059 0.022 0.000 0.891 193 L HN 0.339 nan 8.230 nan 0.000 0.431 194 L N -0.450 120.751 121.223 -0.037 0.000 2.046 194 L HA -0.250 4.095 4.340 0.007 0.000 0.208 194 L C 2.676 179.524 176.870 -0.038 0.000 1.077 194 L CA 1.459 56.276 54.840 -0.037 0.000 0.747 194 L CB -0.484 41.561 42.059 -0.024 0.000 0.896 194 L HN 0.238 nan 8.230 nan 0.000 0.432 195 K N -0.256 120.120 120.400 -0.040 0.000 2.057 195 K HA -0.237 4.087 4.320 0.007 0.000 0.207 195 K C 2.037 178.597 176.600 -0.067 0.000 1.049 195 K CA 1.434 57.698 56.287 -0.039 0.000 0.931 195 K CB -0.078 32.417 32.500 -0.008 0.000 0.714 195 K HN 0.115 nan 8.250 nan 0.000 0.440 196 E N 1.012 121.136 120.200 -0.127 0.000 2.110 196 E HA -0.154 4.200 4.350 0.007 0.000 0.193 196 E C 1.746 178.258 176.600 -0.146 0.000 0.988 196 E CA 1.377 57.694 56.400 -0.138 0.000 0.804 196 E CB -0.099 29.478 29.700 -0.205 0.000 0.745 196 E HN 0.307 nan 8.360 nan 0.000 0.458 197 A N -0.591 122.178 122.820 -0.086 0.000 1.930 197 A HA -0.159 4.165 4.320 0.007 0.000 0.217 197 A C 2.436 180.090 177.584 0.118 0.000 1.175 197 A CA 1.948 53.993 52.037 0.014 0.000 0.627 197 A CB -0.948 18.111 19.000 0.099 0.000 0.815 197 A HN 0.329 nan 8.150 nan 0.000 0.443 198 T N 0.139 114.730 114.554 0.062 0.000 2.746 198 T HA -0.117 4.238 4.350 0.007 0.000 0.267 198 T C 1.509 176.208 174.700 -0.000 0.000 1.039 198 T CA 1.586 63.721 62.100 0.057 0.000 1.142 198 T CB -0.398 68.464 68.868 -0.009 0.000 0.866 198 T HN 0.461 nan 8.240 nan 0.000 0.444 199 D N 1.174 121.531 120.400 -0.071 0.000 2.144 199 D HA -0.001 4.643 4.640 0.007 0.000 0.199 199 D C 2.286 178.469 176.300 -0.196 0.000 0.984 199 D CA 1.101 54.988 54.000 -0.188 0.000 0.834 199 D CB -0.405 40.325 40.800 -0.117 0.000 0.955 199 D HN 0.401 nan 8.370 nan 0.000 0.465 200 A N 0.219 123.003 122.820 -0.060 0.000 1.877 200 A HA -0.156 4.168 4.320 0.007 0.000 0.216 200 A C 2.111 179.557 177.584 -0.229 0.000 1.186 200 A CA 0.970 52.973 52.037 -0.056 0.000 0.620 200 A CB -1.068 17.759 19.000 -0.288 0.000 0.822 200 A HN 0.157 nan 8.150 nan 0.000 0.443 201 F N -0.066 119.798 119.950 -0.145 0.000 2.126 201 F HA -0.185 4.346 4.527 0.006 0.000 0.299 201 F C 2.450 178.146 175.800 -0.174 0.000 1.096 201 F CA 1.627 59.547 58.000 -0.134 0.000 1.255 201 F CB -0.365 38.599 39.000 -0.060 0.000 0.997 201 F HN 0.038 nan 8.300 nan 0.000 0.479 202 V N -0.527 119.352 119.914 -0.059 0.000 2.343 202 V HA -0.325 3.800 4.120 0.007 0.000 0.247 202 V C 2.130 178.088 176.094 -0.227 0.000 1.051 202 V CA 1.824 64.025 62.300 -0.164 0.000 1.036 202 V CB -0.844 30.818 31.823 -0.268 0.000 0.654 202 V HN 0.237 nan 8.190 nan 0.000 0.451 203 F N 0.484 120.257 119.950 -0.296 0.000 2.095 203 F HA -0.230 4.301 4.527 0.006 0.000 0.298 203 F C 2.399 177.877 175.800 -0.535 0.000 1.104 203 F CA 2.249 59.962 58.000 -0.477 0.000 1.232 203 F CB -0.475 37.968 39.000 -0.928 0.000 0.987 203 F HN 0.173 nan 8.300 nan 0.000 0.475 204 N N -1.168 117.265 118.700 -0.446 0.000 2.188 204 N HA -0.240 4.504 4.740 0.007 0.000 0.184 204 N C 2.061 177.245 175.510 -0.544 0.000 1.018 204 N CA 0.695 53.397 53.050 -0.580 0.000 0.858 204 N CB -0.197 37.923 38.487 -0.612 0.000 0.989 204 N HN 0.243 nan 8.380 nan 0.000 0.426 205 H N 0.641 119.521 119.070 -0.315 0.000 2.387 205 H HA -0.097 4.463 4.556 0.007 0.000 0.299 205 H C 1.524 176.820 175.328 -0.053 0.000 1.099 205 H CA 1.574 57.554 56.048 -0.114 0.000 1.315 205 H CB 0.308 30.066 29.762 -0.006 0.000 1.380 205 H HN 0.457 nan 8.280 nan 0.000 0.513 206 Q N -0.266 119.517 119.800 -0.028 0.000 2.172 206 Q HA -0.062 4.282 4.340 0.007 0.000 0.200 206 Q C 2.632 178.600 176.000 -0.053 0.000 0.964 206 Q CA 1.028 56.820 55.803 -0.018 0.000 0.855 206 Q CB 0.312 29.062 28.738 0.021 0.000 0.918 206 Q HN 0.245 nan 8.270 nan 0.000 0.444 207 V N 0.465 120.310 119.914 -0.114 0.000 2.295 207 V HA -0.249 3.875 4.120 0.007 0.000 0.246 207 V C 1.880 177.965 176.094 -0.015 0.000 1.049 207 V CA 1.662 63.919 62.300 -0.072 0.000 1.024 207 V CB -0.567 31.206 31.823 -0.083 0.000 0.648 207 V HN 0.274 nan 8.190 nan 0.000 0.447 208 F N 0.915 120.797 119.950 -0.114 0.000 2.134 208 F HA -0.078 4.452 4.527 0.006 0.000 0.299 208 F C 2.492 178.174 175.800 -0.196 0.000 1.097 208 F CA 0.842 58.754 58.000 -0.146 0.000 1.264 208 F CB -1.598 37.383 39.000 -0.032 0.000 1.001 208 F HN 0.121 nan 8.300 nan 0.000 0.479 209 A N 0.177 122.995 122.820 -0.002 0.000 1.883 209 A HA -0.220 4.104 4.320 0.007 0.000 0.217 209 A C 2.049 179.614 177.584 -0.031 0.000 1.186 209 A CA 2.190 54.210 52.037 -0.029 0.000 0.624 209 A CB -0.950 18.029 19.000 -0.035 0.000 0.822 209 A HN 0.278 nan 8.150 nan 0.000 0.444 210 D N -0.183 120.190 120.400 -0.045 0.000 2.117 210 D HA -0.097 4.547 4.640 0.007 0.000 0.197 210 D C 1.901 178.133 176.300 -0.114 0.000 0.987 210 D CA 0.981 54.949 54.000 -0.053 0.000 0.829 210 D CB -0.324 40.455 40.800 -0.036 0.000 0.961 210 D HN 0.442 nan 8.370 nan 0.000 0.460 211 L N 0.218 121.292 121.223 -0.248 0.000 2.141 211 L HA -0.020 4.325 4.340 0.007 0.000 0.209 211 L C 2.430 179.088 176.870 -0.353 0.000 1.094 211 L CA 1.146 55.706 54.840 -0.466 0.000 0.763 211 L CB -0.425 40.988 42.059 -1.076 0.000 0.908 211 L HN 0.090 nan 8.230 nan 0.000 0.437 212 G N -0.243 108.441 108.800 -0.193 0.000 2.443 212 G HA2 -0.205 3.759 3.960 0.007 0.000 0.219 212 G HA3 -0.205 3.759 3.960 0.007 0.000 0.219 212 G C 1.522 176.457 174.900 0.058 0.000 1.131 212 G CA 0.303 45.459 45.100 0.093 0.000 0.775 212 G HN 0.310 nan 8.290 nan 0.000 0.547 213 K N -0.181 120.223 120.400 0.007 0.000 2.417 213 K HA 0.308 4.632 4.320 0.007 0.000 0.196 213 K C 1.486 178.090 176.600 0.007 0.000 1.023 213 K CA 0.360 56.655 56.287 0.014 0.000 1.122 213 K CB 0.400 32.906 32.500 0.009 0.000 0.850 213 K HN 0.258 nan 8.250 nan 0.000 0.521 214 G N 1.291 110.088 108.800 -0.005 0.000 2.143 214 G HA2 -0.265 3.700 3.960 0.007 0.000 0.249 214 G HA3 -0.265 3.700 3.960 0.007 0.000 0.249 214 G C 0.136 175.028 174.900 -0.014 0.000 0.981 214 G CA -0.001 45.098 45.100 -0.002 0.000 0.665 214 G HN 0.148 nan 8.290 nan 0.000 0.528 215 L N 0.000 121.207 121.223 -0.027 0.000 2.949 215 L HA 0.000 4.344 4.340 0.007 0.000 0.249 215 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 215 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502