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 3kqm_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.673 177.584 0.149 0.000 1.274 24 A CA 0.000 52.104 52.037 0.111 0.000 0.836 24 A CB 0.000 19.038 19.000 0.064 0.000 0.831 25 S N 0.795 116.561 115.700 0.110 0.000 2.488 25 S HA -0.074 4.396 4.470 0.001 0.000 0.246 25 S C 2.085 176.748 174.600 0.104 0.000 0.992 25 S CA 1.450 59.722 58.200 0.119 0.000 0.963 25 S CB -0.293 62.955 63.200 0.079 0.000 0.754 25 S HN 1.107 nan 8.310 nan 0.000 0.519 26 A N 0.192 123.045 122.820 0.054 0.000 1.940 26 A HA -0.134 4.187 4.320 0.001 0.000 0.219 26 A C 1.676 179.246 177.584 -0.023 0.000 1.176 26 A CA 1.308 53.323 52.037 -0.036 0.000 0.631 26 A CB -0.869 18.044 19.000 -0.146 0.000 0.814 26 A HN 0.606 nan 8.150 nan 0.000 0.446 27 Y N 0.019 120.390 120.300 0.117 0.000 2.639 27 Y HA -0.136 4.415 4.550 0.001 0.000 0.297 27 Y C 2.422 178.444 175.900 0.204 0.000 1.151 27 Y CA 1.077 59.274 58.100 0.163 0.000 1.335 27 Y CB 0.145 38.656 38.460 0.085 0.000 0.994 27 Y HN 0.331 nan 8.280 nan 0.000 0.548 28 Q N -0.226 119.735 119.800 0.268 0.000 2.378 28 Q HA -0.021 4.320 4.340 0.001 0.000 0.205 28 Q C 1.626 177.732 176.000 0.176 0.000 0.954 28 Q CA 0.978 56.907 55.803 0.211 0.000 0.901 28 Q CB -0.018 28.815 28.738 0.159 0.000 0.981 28 Q HN 0.515 nan 8.270 nan 0.000 0.483 29 R N -0.756 119.837 120.500 0.154 0.000 2.312 29 R HA 0.135 4.476 4.340 0.001 0.000 0.205 29 R C 0.166 176.558 176.300 0.154 0.000 0.904 29 R CA -0.431 55.738 56.100 0.116 0.000 1.052 29 R CB 0.115 30.446 30.300 0.051 0.000 1.014 29 R HN 0.059 nan 8.270 nan 0.000 0.503 30 F N 3.405 123.394 119.950 0.065 0.000 2.569 30 F HA -0.097 4.430 4.527 0.001 0.000 0.395 30 F C 0.013 175.881 175.800 0.114 0.000 1.028 30 F CA 0.472 58.529 58.000 0.095 0.000 1.158 30 F CB 0.333 39.451 39.000 0.197 0.000 1.023 30 F HN -0.051 nan 8.300 nan 0.000 0.547 31 E N 8.771 128.824 120.200 -0.246 0.000 2.046 31 E HA 0.118 4.468 4.350 0.001 0.000 0.279 31 E C -1.811 174.668 176.600 -0.201 0.000 0.989 31 E CA -1.731 54.604 56.400 -0.108 0.000 0.798 31 E CB 1.020 30.683 29.700 -0.061 0.000 1.086 31 E HN 0.485 nan 8.360 nan 0.000 0.399 32 P HA -0.246 nan 4.420 nan 0.000 0.215 32 P C 1.180 178.572 177.300 0.154 0.000 1.163 32 P CA 1.225 64.468 63.100 0.240 0.000 0.894 32 P CB 0.257 32.127 31.700 0.282 0.000 0.791 33 R N -0.620 119.948 120.500 0.113 0.000 2.096 33 R HA -0.020 4.320 4.340 0.001 0.000 0.235 33 R C 2.234 178.576 176.300 0.070 0.000 1.127 33 R CA 1.727 57.890 56.100 0.106 0.000 0.968 33 R CB -1.811 28.549 30.300 0.100 0.000 0.861 33 R HN 0.198 nan 8.270 nan 0.000 0.440 34 A N 0.154 122.991 122.820 0.028 0.000 1.968 34 A HA -0.169 4.152 4.320 0.001 0.000 0.217 34 A C 2.062 179.652 177.584 0.010 0.000 1.169 34 A CA 0.898 52.936 52.037 0.003 0.000 0.638 34 A CB -0.609 18.375 19.000 -0.027 0.000 0.812 34 A HN 0.378 nan 8.150 nan 0.000 0.446 35 Y N 0.584 120.805 120.300 -0.132 0.000 2.145 35 Y HA -0.165 4.385 4.550 0.001 0.000 0.286 35 Y C 1.933 177.849 175.900 0.026 0.000 1.145 35 Y CA 1.930 59.995 58.100 -0.060 0.000 1.148 35 Y CB -0.345 38.076 38.460 -0.064 0.000 0.981 35 Y HN 0.214 nan 8.280 nan 0.000 0.507 36 L N 0.083 121.348 121.223 0.069 0.000 2.012 36 L HA -0.263 4.078 4.340 0.001 0.000 0.210 36 L C 2.766 179.600 176.870 -0.060 0.000 1.073 36 L CA 1.984 56.770 54.840 -0.090 0.000 0.748 36 L CB -0.661 41.208 42.059 -0.317 0.000 0.891 36 L HN 0.164 nan 8.230 nan 0.000 0.431 37 R N 0.349 120.850 120.500 0.002 0.000 2.080 37 R HA -0.188 4.153 4.340 0.001 0.000 0.236 37 R C 2.090 178.344 176.300 -0.076 0.000 1.137 37 R CA 2.009 58.113 56.100 0.008 0.000 0.943 37 R CB -0.193 30.119 30.300 0.020 0.000 0.846 37 R HN 0.367 nan 8.270 nan 0.000 0.431 38 N N 0.375 118.999 118.700 -0.125 0.000 2.364 38 N HA -0.114 4.627 4.740 0.001 0.000 0.183 38 N C 0.689 176.012 175.510 -0.312 0.000 1.022 38 N CA 1.107 54.054 53.050 -0.172 0.000 0.883 38 N CB -0.097 38.310 38.487 -0.133 0.000 0.965 38 N HN 0.389 nan 8.380 nan 0.000 0.438 39 N N -1.406 117.017 118.700 -0.462 0.000 2.360 39 N HA 0.091 4.831 4.740 0.001 0.000 0.211 39 N C 0.200 175.108 175.510 -1.003 0.000 1.147 39 N CA 0.242 52.800 53.050 -0.821 0.000 0.866 39 N CB 0.479 38.233 38.487 -1.222 0.000 1.206 39 N HN 0.256 nan 8.380 nan 0.000 0.478 40 Y N 0.340 120.498 120.300 -0.237 0.000 2.563 40 Y HA 0.521 5.071 4.550 0.001 0.000 0.250 40 Y C 0.648 176.598 175.900 0.082 0.000 1.126 40 Y CA -0.519 57.528 58.100 -0.089 0.000 1.231 40 Y CB 0.803 39.100 38.460 -0.271 0.000 1.288 40 Y HN -0.098 nan 8.280 nan 0.000 0.537 41 A N 0.765 123.643 122.820 0.097 0.000 2.256 41 A HA 0.664 4.985 4.320 0.001 0.000 0.318 41 A C -2.606 174.971 177.584 -0.011 0.000 1.103 41 A CA -1.878 50.200 52.037 0.068 0.000 0.860 41 A CB 0.168 19.199 19.000 0.051 0.000 1.182 41 A HN -0.120 nan 8.150 nan 0.000 0.501 42 P HA 0.108 nan 4.420 nan 0.000 0.267 42 P C -1.740 175.534 177.300 -0.042 0.000 1.200 42 P CA -0.610 62.467 63.100 -0.037 0.000 0.772 42 P CB 0.173 31.853 31.700 -0.032 0.000 0.855 43 P HA 0.063 nan 4.420 nan 0.000 0.226 43 P C 1.142 178.405 177.300 -0.061 0.000 1.161 43 P CA 1.081 64.168 63.100 -0.021 0.000 0.804 43 P CB 0.327 32.041 31.700 0.023 0.000 0.829 44 R N -0.076 120.350 120.500 -0.124 0.000 2.152 44 R HA -0.006 4.335 4.340 0.001 0.000 0.232 44 R C 2.306 178.521 176.300 -0.142 0.000 1.117 44 R CA 1.454 57.447 56.100 -0.179 0.000 0.981 44 R CB -0.907 29.220 30.300 -0.289 0.000 0.870 44 R HN 0.239 nan 8.270 nan 0.000 0.451 45 G N 0.550 109.299 108.800 -0.086 0.000 2.985 45 G HA2 -0.131 3.829 3.960 0.001 0.000 0.209 45 G HA3 -0.131 3.829 3.960 0.001 0.000 0.209 45 G C -0.281 174.545 174.900 -0.124 0.000 1.165 45 G CA -0.304 44.788 45.100 -0.013 0.000 0.776 45 G HN 0.170 nan 8.290 nan 0.000 0.541 46 D N 0.641 120.973 120.400 -0.113 0.000 2.338 46 D HA 0.176 4.817 4.640 0.001 0.000 0.255 46 D C 1.479 177.658 176.300 -0.202 0.000 1.237 46 D CA -0.215 53.707 54.000 -0.130 0.000 0.883 46 D CB 0.488 41.253 40.800 -0.059 0.000 1.087 46 D HN 0.045 nan 8.370 nan 0.000 0.485 47 L N 3.032 124.051 121.223 -0.341 0.000 2.529 47 L HA 0.043 4.384 4.340 0.001 0.000 0.223 47 L C 2.078 178.715 176.870 -0.388 0.000 1.113 47 L CA -0.242 54.252 54.840 -0.576 0.000 0.861 47 L CB -0.150 41.208 42.059 -1.168 0.000 1.012 47 L HN 0.534 nan 8.230 nan 0.000 0.461 48 C N 0.276 119.496 119.300 -0.133 0.000 2.413 48 C HA -0.117 4.343 4.460 0.001 0.000 0.277 48 C C 1.535 176.542 174.990 0.029 0.000 1.265 48 C CA 0.432 59.466 59.018 0.025 0.000 1.752 48 C CB -1.085 26.663 27.740 0.014 0.000 1.998 48 C HN 0.489 nan 8.230 nan 0.000 0.489 49 N N 0.526 119.223 118.700 -0.005 0.000 2.408 49 N HA 0.169 4.909 4.740 0.001 0.000 0.257 49 N C -1.706 173.828 175.510 0.039 0.000 1.064 49 N CA -1.862 51.202 53.050 0.023 0.000 0.952 49 N CB 1.206 39.710 38.487 0.028 0.000 1.093 49 N HN 0.090 nan 8.380 nan 0.000 0.490 50 P HA -0.040 nan 4.420 nan 0.000 0.219 50 P C 0.339 177.708 177.300 0.115 0.000 1.146 50 P CA 0.978 64.126 63.100 0.082 0.000 0.808 50 P CB 0.355 32.103 31.700 0.080 0.000 0.779 51 N N -0.716 118.060 118.700 0.126 0.000 2.461 51 N HA 0.019 4.760 4.740 0.001 0.000 0.188 51 N C 1.221 176.881 175.510 0.251 0.000 1.134 51 N CA 0.470 53.633 53.050 0.188 0.000 0.878 51 N CB -0.402 38.173 38.487 0.148 0.000 0.972 51 N HN 0.131 nan 8.380 nan 0.000 0.456 52 G N -0.186 108.710 108.800 0.161 0.000 2.651 52 G HA2 0.176 4.137 3.960 0.001 0.000 0.260 52 G HA3 0.176 4.137 3.960 0.001 0.000 0.260 52 G C 1.108 175.975 174.900 -0.054 0.000 1.216 52 G CA -0.483 44.686 45.100 0.115 0.000 0.913 52 G HN 0.057 nan 8.290 nan 0.000 0.535 53 V N 1.002 120.802 119.914 -0.191 0.000 2.488 53 V HA 0.034 4.154 4.120 0.001 0.000 0.246 53 V C 2.625 178.589 176.094 -0.216 0.000 1.046 53 V CA 2.745 64.744 62.300 -0.501 0.000 1.053 53 V CB -0.768 30.858 31.823 -0.330 0.000 0.679 53 V HN 0.840 nan 8.190 nan 0.000 0.458 54 G N 0.430 109.146 108.800 -0.140 0.000 2.511 54 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 54 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 54 G C -0.160 174.714 174.900 -0.043 0.000 1.218 54 G CA 1.221 46.279 45.100 -0.070 0.000 0.788 54 G HN 0.516 nan 8.290 nan 0.000 0.560 55 P HA -0.163 nan 4.420 nan 0.000 0.216 55 P C 1.297 178.602 177.300 0.008 0.000 1.150 55 P CA 1.230 64.307 63.100 -0.039 0.000 0.843 55 P CB -0.106 31.581 31.700 -0.022 0.000 0.787 56 W N 1.448 122.631 121.300 -0.194 0.000 2.333 56 W HA -0.180 4.480 4.660 0.001 0.000 0.316 56 W C 2.089 178.515 176.519 -0.154 0.000 1.215 56 W CA 1.805 59.019 57.345 -0.218 0.000 1.278 56 W CB -0.460 28.698 29.460 -0.502 0.000 1.154 56 W HN -0.188 nan 8.180 nan 0.000 0.486 57 K N -0.071 120.418 120.400 0.148 0.000 2.032 57 K HA -0.214 4.107 4.320 0.001 0.000 0.209 57 K C 1.952 178.543 176.600 -0.014 0.000 1.048 57 K CA 1.956 58.316 56.287 0.122 0.000 0.927 57 K CB -1.047 31.637 32.500 0.306 0.000 0.712 57 K HN 0.317 nan 8.250 nan 0.000 0.441 58 L N 0.558 121.806 121.223 0.042 0.000 2.083 58 L HA -0.135 4.205 4.340 0.001 0.000 0.209 58 L C 2.787 179.606 176.870 -0.084 0.000 1.083 58 L CA 1.042 55.914 54.840 0.053 0.000 0.752 58 L CB -0.397 41.729 42.059 0.112 0.000 0.899 58 L HN 0.191 nan 8.230 nan 0.000 0.433 59 R N -0.570 119.814 120.500 -0.193 0.000 2.066 59 R HA -0.145 4.195 4.340 0.001 0.000 0.232 59 R C 2.485 178.519 176.300 -0.444 0.000 1.131 59 R CA 1.784 57.724 56.100 -0.267 0.000 0.955 59 R CB -0.353 29.779 30.300 -0.281 0.000 0.851 59 R HN 0.395 nan 8.270 nan 0.000 0.432 60 C N 0.480 119.324 119.300 -0.760 0.000 2.429 60 C HA -0.076 4.385 4.460 0.001 0.000 0.277 60 C C 2.553 177.013 174.990 -0.883 0.000 1.262 60 C CA 0.557 58.878 59.018 -1.161 0.000 1.733 60 C CB -0.899 25.681 27.740 -1.933 0.000 2.010 60 C HN 0.475 nan 8.230 nan 0.000 0.483 61 L N 0.983 121.938 121.223 -0.447 0.000 2.017 61 L HA -0.142 4.198 4.340 0.001 0.000 0.208 61 L C 2.892 179.801 176.870 0.066 0.000 1.073 61 L CA 1.712 56.523 54.840 -0.048 0.000 0.745 61 L CB -0.801 41.324 42.059 0.109 0.000 0.894 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 A N -0.442 122.368 122.820 -0.018 0.000 1.873 62 A HA -0.236 4.085 4.320 0.001 0.000 0.215 62 A C 2.212 179.781 177.584 -0.025 0.000 1.186 62 A CA 1.462 53.515 52.037 0.026 0.000 0.616 62 A CB -0.538 18.463 19.000 0.000 0.000 0.823 62 A HN 0.445 nan 8.150 nan 0.000 0.442 63 Q N -0.736 118.988 119.800 -0.126 0.000 2.112 63 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 63 Q C 2.178 178.070 176.000 -0.180 0.000 0.987 63 Q CA 2.184 57.904 55.803 -0.137 0.000 0.858 63 Q CB -0.513 28.118 28.738 -0.178 0.000 0.905 63 Q HN 0.680 nan 8.270 nan 0.000 0.420 64 T N 0.270 114.652 114.554 -0.286 0.000 2.777 64 T HA -0.105 4.245 4.350 0.001 0.000 0.266 64 T C 1.337 175.636 174.700 -0.668 0.000 1.040 64 T CA 1.117 62.893 62.100 -0.540 0.000 1.141 64 T CB -0.270 68.237 68.868 -0.602 0.000 0.868 64 T HN 0.194 nan 8.240 nan 0.000 0.444 65 F N 1.338 121.053 119.950 -0.391 0.000 2.325 65 F HA 0.203 4.731 4.527 0.001 0.000 0.299 65 F C 2.548 178.158 175.800 -0.318 0.000 1.090 65 F CA 0.437 58.143 58.000 -0.490 0.000 1.392 65 F CB -0.367 38.296 39.000 -0.561 0.000 1.053 65 F HN 0.106 nan 8.300 nan 0.000 0.521 66 A N -0.081 122.732 122.820 -0.011 0.000 2.121 66 A HA -0.144 4.176 4.320 0.001 0.000 0.218 66 A C 2.228 179.817 177.584 0.009 0.000 1.154 66 A CA 1.706 53.769 52.037 0.043 0.000 0.679 66 A CB -1.324 17.694 19.000 0.030 0.000 0.795 66 A HN 0.414 nan 8.150 nan 0.000 0.458 67 T N -3.784 110.728 114.554 -0.071 0.000 2.881 67 T HA 0.210 4.560 4.350 0.001 0.000 0.270 67 T C 1.701 176.399 174.700 -0.003 0.000 1.068 67 T CA 1.492 63.568 62.100 -0.039 0.000 1.131 67 T CB -0.546 68.274 68.868 -0.080 0.000 0.871 67 T HN 1.679 nan 8.240 nan 0.000 0.479 68 G N 1.077 109.868 108.800 -0.014 0.000 2.179 68 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 68 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 68 G C 0.677 175.579 174.900 0.003 0.000 0.977 68 G CA 0.468 45.591 45.100 0.038 0.000 0.641 68 G HN 0.617 nan 8.290 nan 0.000 0.533 69 E N -0.645 119.520 120.200 -0.058 0.000 2.447 69 E HA 0.217 4.568 4.350 0.001 0.000 0.195 69 E C 0.520 176.978 176.600 -0.237 0.000 1.028 69 E CA 0.463 56.852 56.400 -0.017 0.000 0.876 69 E CB 0.677 30.494 29.700 0.194 0.000 0.885 69 E HN 0.365 nan 8.360 nan 0.000 0.500 70 V N 2.551 122.230 119.914 -0.393 0.000 2.304 70 V HA 0.185 4.305 4.120 0.001 0.000 0.269 70 V C -0.180 175.926 176.094 0.021 0.000 1.036 70 V CA -0.367 61.692 62.300 -0.401 0.000 0.840 70 V CB 0.488 31.922 31.823 -0.649 0.000 1.036 70 V HN 0.119 nan 8.190 nan 0.000 0.466 71 S N 2.651 118.413 115.700 0.102 0.000 2.607 71 S HA 1.023 5.494 4.470 0.001 0.000 0.273 71 S C -0.202 174.363 174.600 -0.057 0.000 1.148 71 S CA -0.175 57.967 58.200 -0.097 0.000 0.833 71 S CB 2.469 65.638 63.200 -0.052 0.000 1.130 71 S HN 1.354 nan 8.310 nan 0.000 0.470 72 G N 0.531 109.124 108.800 -0.345 0.000 2.398 72 G HA2 0.316 4.276 3.960 0.001 0.000 0.251 72 G HA3 0.316 4.276 3.960 0.001 0.000 0.251 72 G C -0.375 174.444 174.900 -0.135 0.000 1.277 72 G CA -0.135 44.925 45.100 -0.066 0.000 0.927 72 G HN 0.776 nan 8.290 nan 0.000 0.477 73 R N -0.868 119.703 120.500 0.119 0.000 2.194 73 R HA 0.322 4.663 4.340 0.001 0.000 0.194 73 R C 0.998 177.463 176.300 0.275 0.000 0.985 73 R CA 1.440 57.614 56.100 0.123 0.000 1.104 73 R CB 0.312 30.660 30.300 0.080 0.000 1.092 73 R HN 0.814 nan 8.270 nan 0.000 0.555 74 T N -0.805 113.942 114.554 0.321 0.000 2.856 74 T HA 0.564 4.914 4.350 0.001 0.000 0.283 74 T C -0.656 174.149 174.700 0.176 0.000 1.008 74 T CA -0.755 61.486 62.100 0.235 0.000 0.997 74 T CB 1.916 70.855 68.868 0.118 0.000 0.992 74 T HN 0.119 nan 8.240 nan 0.000 0.454 75 L N 3.112 124.333 121.223 -0.003 0.000 2.422 75 L HA 0.787 5.128 4.340 0.001 0.000 0.264 75 L C -1.764 175.026 176.870 -0.133 0.000 0.984 75 L CA -1.267 53.428 54.840 -0.243 0.000 0.819 75 L CB 1.707 43.397 42.059 -0.616 0.000 1.330 75 L HN 0.795 nan 8.230 nan 0.000 0.410 76 I N 2.977 123.471 120.570 -0.127 0.000 2.465 76 I HA 0.342 4.512 4.170 0.001 0.000 0.291 76 I C -1.255 174.800 176.117 -0.104 0.000 1.014 76 I CA -0.541 60.704 61.300 -0.090 0.000 1.093 76 I CB 1.976 39.942 38.000 -0.056 0.000 1.267 76 I HN 0.528 nan 8.210 nan 0.000 0.431 77 D N 7.034 127.372 120.400 -0.104 0.000 2.329 77 D HA 0.353 4.994 4.640 0.001 0.000 0.232 77 D C -0.665 175.576 176.300 -0.099 0.000 1.088 77 D CA -0.320 53.611 54.000 -0.115 0.000 0.835 77 D CB 0.975 41.690 40.800 -0.142 0.000 1.078 77 D HN 0.129 nan 8.370 nan 0.000 0.495 78 I N 3.163 123.676 120.570 -0.095 0.000 2.315 78 I HA 0.346 4.517 4.170 0.001 0.000 0.291 78 I C 1.385 177.447 176.117 -0.092 0.000 1.006 78 I CA -0.526 60.722 61.300 -0.087 0.000 1.265 78 I CB 0.396 38.345 38.000 -0.085 0.000 1.387 78 I HN 0.755 nan 8.210 nan 0.000 0.475 79 G N 4.561 113.305 108.800 -0.094 0.000 2.324 79 G HA2 -0.251 3.709 3.960 0.001 0.000 0.292 79 G HA3 -0.251 3.709 3.960 0.001 0.000 0.292 79 G C 0.849 175.692 174.900 -0.095 0.000 1.079 79 G CA 0.420 45.457 45.100 -0.104 0.000 1.026 79 G HN 0.619 nan 8.290 nan 0.000 0.506 80 S N -0.356 115.281 115.700 -0.104 0.000 2.419 80 S HA 0.235 4.705 4.470 0.001 0.000 0.233 80 S C 2.524 177.063 174.600 -0.100 0.000 1.016 80 S CA 1.393 59.519 58.200 -0.122 0.000 0.974 80 S CB -0.385 62.736 63.200 -0.132 0.000 0.786 80 S HN 2.377 nan 8.310 nan 0.000 0.492 81 G N 2.055 110.793 108.800 -0.104 0.000 2.594 81 G HA2 -0.277 3.683 3.960 0.001 0.000 0.297 81 G HA3 -0.277 3.683 3.960 0.001 0.000 0.297 81 G C -2.402 172.488 174.900 -0.016 0.000 1.273 81 G CA 0.317 45.359 45.100 -0.096 0.000 0.974 81 G HN 0.399 nan 8.290 nan 0.000 0.552 82 P HA 0.258 nan 4.420 nan 0.000 0.266 82 P C 0.254 177.595 177.300 0.067 0.000 1.561 82 P CA 1.057 64.224 63.100 0.112 0.000 1.089 82 P CB 0.332 32.156 31.700 0.207 0.000 1.534 83 T N -2.753 111.741 114.554 -0.100 0.000 2.885 83 T HA 0.456 4.806 4.350 0.001 0.000 0.285 83 T C 0.701 174.915 174.700 -0.811 0.000 1.019 83 T CA -0.614 61.211 62.100 -0.458 0.000 1.010 83 T CB 1.956 70.622 68.868 -0.338 0.000 1.022 83 T HN -0.149 nan 8.240 nan 0.000 0.466 84 V N 0.288 119.317 119.914 -1.474 0.000 3.502 84 V HA 0.223 4.343 4.120 0.001 0.000 0.288 84 V C 1.723 177.195 176.094 -1.036 0.000 1.461 84 V CA 0.323 61.925 62.300 -1.163 0.000 1.029 84 V CB -1.704 29.340 31.823 -1.298 0.000 0.843 84 V HN 0.942 nan 8.190 nan 0.000 0.438 85 Y N 2.619 122.228 120.300 -1.152 0.000 2.315 85 Y HA -0.118 4.433 4.550 0.001 0.000 0.288 85 Y C 2.292 178.010 175.900 -0.303 0.000 1.154 85 Y CA 1.649 59.377 58.100 -0.620 0.000 1.229 85 Y CB -0.746 37.395 38.460 -0.530 0.000 0.980 85 Y HN 0.444 nan 8.280 nan 0.000 0.540 86 Q N 1.291 120.316 119.800 -1.292 0.000 2.515 86 Q HA -0.008 4.332 4.340 0.001 0.000 0.212 86 Q C 1.018 176.803 176.000 -0.358 0.000 0.970 86 Q CA 1.133 56.464 55.803 -0.787 0.000 0.941 86 Q CB -0.338 27.909 28.738 -0.819 0.000 0.998 86 Q HN 0.734 nan 8.270 nan 0.000 0.518 87 L N -0.357 120.655 121.223 -0.351 0.000 2.858 87 L HA 0.204 4.544 4.340 0.001 0.000 0.251 87 L C 1.874 178.630 176.870 -0.190 0.000 1.149 87 L CA -0.174 54.520 54.840 -0.242 0.000 0.955 87 L CB 0.093 42.017 42.059 -0.226 0.000 1.289 87 L HN 0.015 nan 8.230 nan 0.000 0.542 88 L N -0.291 120.843 121.223 -0.148 0.000 2.042 88 L HA -0.207 4.134 4.340 0.001 0.000 0.210 88 L C 2.404 179.232 176.870 -0.071 0.000 1.076 88 L CA 1.472 56.279 54.840 -0.054 0.000 0.749 88 L CB -0.313 41.764 42.059 0.031 0.000 0.893 88 L HN 0.237 nan 8.230 nan 0.000 0.432 89 S N -0.813 114.808 115.700 -0.132 0.000 2.470 89 S HA 0.061 4.532 4.470 0.001 0.000 0.225 89 S C 2.046 176.315 174.600 -0.552 0.000 1.006 89 S CA 0.705 58.783 58.200 -0.203 0.000 0.934 89 S CB 0.111 63.255 63.200 -0.094 0.000 0.778 89 S HN 0.454 nan 8.310 nan 0.000 0.517 90 A N 1.155 123.536 122.820 -0.731 0.000 1.929 90 A HA -0.102 4.218 4.320 0.001 0.000 0.216 90 A C 2.411 179.850 177.584 -0.241 0.000 1.176 90 A CA 1.323 52.769 52.037 -0.984 0.000 0.628 90 A CB -1.267 17.394 19.000 -0.565 0.000 0.816 90 A HN 0.780 nan 8.150 nan 0.000 0.444 91 C N -0.178 119.044 119.300 -0.131 0.000 2.419 91 C HA 0.007 4.467 4.460 0.001 0.000 0.283 91 C C 2.623 177.623 174.990 0.018 0.000 1.373 91 C CA 0.953 59.967 59.018 -0.007 0.000 1.781 91 C CB -1.735 26.002 27.740 -0.004 0.000 1.886 91 C HN 0.687 nan 8.230 nan 0.000 0.520 92 S N -0.900 114.793 115.700 -0.012 0.000 2.593 92 S HA 0.099 4.569 4.470 0.001 0.000 0.217 92 S C 0.868 175.322 174.600 -0.243 0.000 0.966 92 S CA 0.423 58.563 58.200 -0.100 0.000 0.914 92 S CB -0.863 62.256 63.200 -0.134 0.000 0.776 92 S HN 0.820 nan 8.310 nan 0.000 0.523 93 H N -0.618 118.406 119.070 -0.076 0.000 2.893 93 H HA 0.481 5.038 4.556 0.001 0.000 0.270 93 H C -1.091 173.921 175.328 -0.526 0.000 1.095 93 H CA -0.231 55.694 56.048 -0.206 0.000 1.186 93 H CB 0.437 30.144 29.762 -0.092 0.000 1.562 93 H HN 0.385 nan 8.280 nan 0.000 0.536 94 F N 0.701 120.685 119.950 0.057 0.000 2.585 94 F HA 0.191 4.719 4.527 0.001 0.000 0.319 94 F C 0.900 176.706 175.800 0.010 0.000 1.165 94 F CA -1.000 57.026 58.000 0.044 0.000 0.949 94 F CB 1.749 40.781 39.000 0.054 0.000 1.218 94 F HN 0.106 nan 8.300 nan 0.000 0.453 95 E N 0.164 120.437 120.200 0.122 0.000 2.230 95 E HA -0.073 4.278 4.350 0.001 0.000 0.192 95 E C -0.186 176.464 176.600 0.082 0.000 0.987 95 E CA 0.632 57.073 56.400 0.068 0.000 0.841 95 E CB 0.537 30.253 29.700 0.026 0.000 0.783 95 E HN 0.411 nan 8.360 nan 0.000 0.481 96 D N 1.092 121.563 120.400 0.119 0.000 2.453 96 D HA 0.294 4.935 4.640 0.001 0.000 0.238 96 D C -0.974 175.378 176.300 0.087 0.000 1.088 96 D CA -0.496 53.556 54.000 0.086 0.000 0.854 96 D CB 0.857 41.701 40.800 0.073 0.000 1.076 96 D HN 0.080 nan 8.370 nan 0.000 0.533 97 I N 2.238 122.838 120.570 0.050 0.000 2.474 97 I HA 0.236 4.406 4.170 0.001 0.000 0.294 97 I C 0.072 176.186 176.117 -0.005 0.000 1.005 97 I CA -0.579 60.729 61.300 0.013 0.000 1.113 97 I CB 2.307 40.309 38.000 0.003 0.000 1.289 97 I HN 0.131 nan 8.210 nan 0.000 0.436 98 T N 7.038 121.576 114.554 -0.027 0.000 2.786 98 T HA 0.563 4.913 4.350 0.001 0.000 0.283 98 T C -0.227 174.445 174.700 -0.048 0.000 0.992 98 T CA -0.531 61.552 62.100 -0.028 0.000 0.954 98 T CB 1.057 69.910 68.868 -0.024 0.000 0.934 98 T HN 0.370 nan 8.240 nan 0.000 0.440 99 M N 2.850 122.424 119.600 -0.043 0.000 2.537 99 M HA 0.618 5.099 4.480 0.001 0.000 0.324 99 M C 0.233 176.502 176.300 -0.052 0.000 1.187 99 M CA -0.764 54.500 55.300 -0.060 0.000 0.993 99 M CB 2.075 34.640 32.600 -0.059 0.000 1.666 99 M HN 0.725 nan 8.290 nan 0.000 0.461 100 T N -1.568 112.948 114.554 -0.064 0.000 2.894 100 T HA 0.761 5.111 4.350 0.001 0.000 0.309 100 T C -1.610 173.051 174.700 -0.065 0.000 1.208 100 T CA -0.804 61.262 62.100 -0.057 0.000 1.016 100 T CB 2.576 71.412 68.868 -0.054 0.000 1.192 100 T HN 0.728 nan 8.240 nan 0.000 0.491 101 D N -0.604 119.762 120.400 -0.058 0.000 2.685 101 D HA 0.380 5.021 4.640 0.001 0.000 0.236 101 D C -0.174 176.106 176.300 -0.033 0.000 1.233 101 D CA -0.687 53.276 54.000 -0.062 0.000 0.760 101 D CB 1.409 42.157 40.800 -0.088 0.000 1.410 101 D HN 0.412 nan 8.370 nan 0.000 0.439 102 F N 1.543 121.381 119.950 -0.188 0.000 2.234 102 F HA 0.289 4.816 4.527 0.001 0.000 0.299 102 F C 0.092 175.816 175.800 -0.128 0.000 1.087 102 F CA 0.941 58.842 58.000 -0.166 0.000 1.340 102 F CB 0.198 39.060 39.000 -0.229 0.000 1.031 102 F HN 0.265 nan 8.300 nan 0.000 0.500 103 L N 0.855 122.023 121.223 -0.092 0.000 2.289 103 L HA 0.187 4.528 4.340 0.001 0.000 0.285 103 L C 1.426 178.245 176.870 -0.085 0.000 1.049 103 L CA -0.257 54.517 54.840 -0.109 0.000 0.804 103 L CB 1.509 43.539 42.059 -0.047 0.000 1.195 103 L HN 0.068 nan 8.230 nan 0.000 0.428 104 E N 2.669 122.819 120.200 -0.084 0.000 2.077 104 E HA -0.194 4.156 4.350 0.001 0.000 0.193 104 E C 1.689 178.297 176.600 0.012 0.000 0.989 104 E CA 1.844 58.220 56.400 -0.042 0.000 0.800 104 E CB 0.170 29.845 29.700 -0.043 0.000 0.746 104 E HN 0.605 nan 8.360 nan 0.000 0.452 105 V N -0.415 119.526 119.914 0.045 0.000 2.392 105 V HA -0.307 3.813 4.120 0.001 0.000 0.249 105 V C 1.911 178.070 176.094 0.108 0.000 1.059 105 V CA 2.335 64.691 62.300 0.092 0.000 1.051 105 V CB -1.135 30.773 31.823 0.141 0.000 0.658 105 V HN 0.271 nan 8.190 nan 0.000 0.455 106 N N 0.284 119.036 118.700 0.087 0.000 2.142 106 N HA -0.115 4.625 4.740 0.001 0.000 0.186 106 N C 2.123 177.667 175.510 0.056 0.000 1.023 106 N CA 1.418 54.515 53.050 0.078 0.000 0.852 106 N CB -0.168 38.316 38.487 -0.004 0.000 0.998 106 N HN 0.503 nan 8.380 nan 0.000 0.424 107 R N 0.966 121.481 120.500 0.024 0.000 2.092 107 R HA -0.099 4.242 4.340 0.001 0.000 0.231 107 R C 2.146 178.478 176.300 0.053 0.000 1.119 107 R CA 1.041 57.155 56.100 0.023 0.000 0.970 107 R CB -0.205 30.093 30.300 -0.005 0.000 0.864 107 R HN 0.403 nan 8.270 nan 0.000 0.440 108 Q N 0.356 120.192 119.800 0.060 0.000 2.050 108 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 108 Q C 2.021 178.087 176.000 0.111 0.000 0.980 108 Q CA 1.593 57.441 55.803 0.076 0.000 0.840 108 Q CB -0.043 28.739 28.738 0.073 0.000 0.898 108 Q HN 0.189 nan 8.270 nan 0.000 0.424 109 E N 0.816 121.094 120.200 0.130 0.000 2.118 109 E HA -0.167 4.184 4.350 0.001 0.000 0.195 109 E C 1.773 178.499 176.600 0.211 0.000 0.992 109 E CA 0.971 57.475 56.400 0.175 0.000 0.804 109 E CB -0.202 29.610 29.700 0.186 0.000 0.741 109 E HN 0.290 nan 8.360 nan 0.000 0.458 110 L N -0.636 120.687 121.223 0.167 0.000 2.046 110 L HA -0.092 4.249 4.340 0.001 0.000 0.208 110 L C 2.473 179.475 176.870 0.220 0.000 1.077 110 L CA 1.247 56.196 54.840 0.182 0.000 0.747 110 L CB -0.856 41.259 42.059 0.093 0.000 0.896 110 L HN 0.346 nan 8.230 nan 0.000 0.432 111 G N -0.358 108.534 108.800 0.153 0.000 2.440 111 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 111 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 111 G C 1.711 176.700 174.900 0.149 0.000 1.154 111 G CA 0.455 45.631 45.100 0.126 0.000 0.767 111 G HN 0.262 nan 8.290 nan 0.000 0.552 112 R N -1.314 119.292 120.500 0.176 0.000 2.139 112 R HA -0.154 4.187 4.340 0.001 0.000 0.243 112 R C 2.227 178.674 176.300 0.245 0.000 1.145 112 R CA 1.523 57.733 56.100 0.185 0.000 0.976 112 R CB -0.303 30.116 30.300 0.198 0.000 0.866 112 R HN 0.595 nan 8.270 nan 0.000 0.449 113 W N 0.615 122.007 121.300 0.154 0.000 2.480 113 W HA 0.036 4.696 4.660 0.001 0.000 0.299 113 W C 1.548 178.143 176.519 0.127 0.000 1.187 113 W CA 0.639 58.096 57.345 0.188 0.000 1.347 113 W CB -0.177 29.454 29.460 0.285 0.000 1.121 113 W HN -0.098 nan 8.180 nan 0.000 0.533 114 L N 0.713 122.074 121.223 0.229 0.000 2.191 114 L HA -0.206 4.134 4.340 0.001 0.000 0.212 114 L C 1.939 178.744 176.870 -0.107 0.000 1.103 114 L CA 0.974 55.829 54.840 0.024 0.000 0.769 114 L CB -0.601 41.535 42.059 0.127 0.000 0.908 114 L HN 0.032 nan 8.230 nan 0.000 0.438 115 Q N -0.451 119.317 119.800 -0.053 0.000 2.247 115 Q HA 0.065 4.405 4.340 0.001 0.000 0.211 115 Q C 0.118 176.073 176.000 -0.075 0.000 0.861 115 Q CA -0.013 55.759 55.803 -0.052 0.000 0.949 115 Q CB 0.666 29.404 28.738 -0.000 0.000 1.115 115 Q HN 0.384 nan 8.270 nan 0.000 0.507 116 E N 1.026 121.148 120.200 -0.130 0.000 2.539 116 E HA -0.220 4.130 4.350 0.001 0.000 0.253 116 E C -0.700 175.888 176.600 -0.020 0.000 1.145 116 E CA 0.498 56.835 56.400 -0.105 0.000 0.738 116 E CB -0.826 28.801 29.700 -0.122 0.000 1.308 116 E HN 0.468 nan 8.360 nan 0.000 0.409 117 E N 0.302 120.512 120.200 0.017 0.000 2.410 117 E HA 0.142 4.493 4.350 0.001 0.000 0.255 117 E C -2.183 174.452 176.600 0.058 0.000 1.194 117 E CA -1.501 54.923 56.400 0.040 0.000 0.955 117 E CB 0.306 30.040 29.700 0.056 0.000 0.988 117 E HN -0.016 nan 8.360 nan 0.000 0.461 118 P HA 0.083 nan 4.420 nan 0.000 0.271 118 P C 0.198 177.543 177.300 0.075 0.000 1.216 118 P CA 0.343 63.476 63.100 0.055 0.000 0.776 118 P CB 0.640 32.365 31.700 0.042 0.000 0.881 119 G N 1.103 109.947 108.800 0.074 0.000 2.148 119 G HA2 -0.149 3.811 3.960 0.001 0.000 0.254 119 G HA3 -0.149 3.811 3.960 0.001 0.000 0.254 119 G C 0.503 175.480 174.900 0.128 0.000 0.981 119 G CA 0.025 45.175 45.100 0.084 0.000 0.670 119 G HN 0.845 nan 8.290 nan 0.000 0.528 120 A N -0.584 122.334 122.820 0.163 0.000 2.429 120 A HA 0.601 4.922 4.320 0.001 0.000 0.242 120 A C 0.310 178.056 177.584 0.270 0.000 1.088 120 A CA 0.133 52.333 52.037 0.272 0.000 0.784 120 A CB 0.298 19.502 19.000 0.340 0.000 1.038 120 A HN 1.325 nan 8.150 nan 0.000 0.501 121 F N 0.911 120.974 119.950 0.188 0.000 2.459 121 F HA 0.276 4.803 4.527 0.001 0.000 0.346 121 F C 0.686 176.456 175.800 -0.051 0.000 1.128 121 F CA -0.171 57.797 58.000 -0.053 0.000 1.268 121 F CB 0.543 39.384 39.000 -0.265 0.000 1.161 121 F HN 0.596 nan 8.300 nan 0.000 0.583 122 N N 5.173 123.301 118.700 -0.954 0.000 2.469 122 N HA 0.061 4.801 4.740 0.001 0.000 0.239 122 N C -0.551 174.640 175.510 -0.531 0.000 1.053 122 N CA -0.254 52.492 53.050 -0.507 0.000 0.937 122 N CB -0.035 38.193 38.487 -0.432 0.000 1.163 122 N HN 0.682 nan 8.380 nan 0.000 0.509 123 W N 1.653 123.030 121.300 0.129 0.000 3.278 123 W HA 0.091 4.752 4.660 0.001 0.000 0.308 123 W C 2.112 178.769 176.519 0.229 0.000 1.253 123 W CA -0.176 57.272 57.345 0.171 0.000 1.759 123 W CB 0.158 29.530 29.460 -0.145 0.000 1.093 123 W HN 0.611 nan 8.180 nan 0.000 0.648 124 S N 0.172 116.023 115.700 0.252 0.000 2.383 124 S HA -0.257 4.213 4.470 0.001 0.000 0.229 124 S C 1.882 176.380 174.600 -0.170 0.000 1.030 124 S CA 1.106 59.264 58.200 -0.070 0.000 1.002 124 S CB -0.373 62.525 63.200 -0.503 0.000 0.829 124 S HN 0.056 nan 8.310 nan 0.000 0.467 125 M N 0.538 120.101 119.600 -0.063 0.000 2.149 125 M HA -0.036 4.444 4.480 0.001 0.000 0.261 125 M C 1.920 178.221 176.300 0.002 0.000 1.064 125 M CA 1.380 56.626 55.300 -0.089 0.000 1.102 125 M CB -1.685 30.815 32.600 -0.166 0.000 1.369 125 M HN 0.416 nan 8.290 nan 0.000 0.408 126 Y N 0.228 120.615 120.300 0.146 0.000 2.243 126 Y HA -0.065 4.485 4.550 0.001 0.000 0.293 126 Y C 2.722 178.743 175.900 0.202 0.000 1.124 126 Y CA 1.392 59.617 58.100 0.209 0.000 1.159 126 Y CB -0.879 37.774 38.460 0.322 0.000 1.008 126 Y HN 0.241 nan 8.280 nan 0.000 0.527 127 S N 0.018 115.935 115.700 0.361 0.000 2.368 127 S HA -0.262 4.209 4.470 0.001 0.000 0.225 127 S C 1.868 176.633 174.600 0.275 0.000 1.030 127 S CA 1.531 59.934 58.200 0.338 0.000 0.999 127 S CB -0.494 62.994 63.200 0.481 0.000 0.844 127 S HN 0.503 nan 8.310 nan 0.000 0.459 128 Q N 0.403 120.286 119.800 0.138 0.000 2.061 128 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 128 Q C 2.148 178.173 176.000 0.041 0.000 0.984 128 Q CA 1.543 57.377 55.803 0.053 0.000 0.846 128 Q CB -0.273 28.358 28.738 -0.177 0.000 0.902 128 Q HN 0.638 nan 8.270 nan 0.000 0.421 129 H N -0.648 118.431 119.070 0.015 0.000 2.389 129 H HA -0.001 4.556 4.556 0.001 0.000 0.299 129 H C 2.051 177.407 175.328 0.047 0.000 1.081 129 H CA 1.090 57.142 56.048 0.007 0.000 1.345 129 H CB 0.128 29.860 29.762 -0.050 0.000 1.393 129 H HN 0.331 nan 8.280 nan 0.000 0.520 130 A N 0.554 123.490 122.820 0.194 0.000 1.883 130 A HA -0.180 4.141 4.320 0.001 0.000 0.217 130 A C 2.785 180.430 177.584 0.103 0.000 1.186 130 A CA 1.530 53.652 52.037 0.142 0.000 0.624 130 A CB -1.099 17.993 19.000 0.153 0.000 0.822 130 A HN 0.485 nan 8.150 nan 0.000 0.444 131 C N -1.400 117.969 119.300 0.116 0.000 2.429 131 C HA -0.071 4.389 4.460 0.001 0.000 0.277 131 C C 2.516 177.534 174.990 0.047 0.000 1.262 131 C CA 1.034 60.108 59.018 0.093 0.000 1.733 131 C CB -1.479 26.344 27.740 0.138 0.000 2.010 131 C HN 0.596 nan 8.230 nan 0.000 0.483 132 L N 0.706 121.934 121.223 0.009 0.000 1.989 132 L HA -0.118 4.223 4.340 0.001 0.000 0.211 132 L C 2.283 179.150 176.870 -0.005 0.000 1.071 132 L CA 1.847 56.664 54.840 -0.037 0.000 0.749 132 L CB -0.767 41.197 42.059 -0.158 0.000 0.890 132 L HN 0.320 nan 8.230 nan 0.000 0.431 133 I N -1.046 119.535 120.570 0.019 0.000 2.226 133 I HA -0.293 3.877 4.170 0.001 0.000 0.245 133 I C 2.323 178.454 176.117 0.022 0.000 1.100 133 I CA 1.215 62.530 61.300 0.025 0.000 1.374 133 I CB -0.309 37.714 38.000 0.038 0.000 1.057 133 I HN 0.347 nan 8.210 nan 0.000 0.413 134 E N 0.681 120.901 120.200 0.033 0.000 2.153 134 E HA -0.112 4.238 4.350 0.001 0.000 0.194 134 E C 1.330 177.947 176.600 0.028 0.000 0.988 134 E CA 0.746 57.168 56.400 0.036 0.000 0.811 134 E CB -0.176 29.553 29.700 0.048 0.000 0.746 134 E HN 0.599 nan 8.360 nan 0.000 0.466 135 G N 1.567 110.381 108.800 0.024 0.000 2.314 135 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 135 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 135 G C 0.330 175.240 174.900 0.017 0.000 1.059 135 G CA 0.782 45.892 45.100 0.017 0.000 0.982 135 G HN 0.239 nan 8.290 nan 0.000 0.505 136 K N -0.473 119.939 120.400 0.019 0.000 2.387 136 K HA 0.434 4.754 4.320 0.001 0.000 0.203 136 K C 1.779 178.386 176.600 0.010 0.000 1.030 136 K CA 0.137 56.432 56.287 0.012 0.000 1.099 136 K CB 0.716 33.222 32.500 0.010 0.000 0.863 136 K HN 1.271 nan 8.250 nan 0.000 0.529 137 G N 2.409 111.217 108.800 0.015 0.000 2.168 137 G HA2 -0.336 3.624 3.960 0.001 0.000 0.257 137 G HA3 -0.336 3.624 3.960 0.001 0.000 0.257 137 G C -0.210 174.700 174.900 0.016 0.000 0.997 137 G CA 0.373 45.482 45.100 0.014 0.000 0.708 137 G HN 0.470 nan 8.290 nan 0.000 0.520 138 E N 0.354 120.568 120.200 0.024 0.000 2.338 138 E HA 0.404 4.755 4.350 0.001 0.000 0.272 138 E C 1.399 178.026 176.600 0.044 0.000 1.029 138 E CA -0.344 56.070 56.400 0.024 0.000 0.872 138 E CB 0.340 30.057 29.700 0.028 0.000 1.015 138 E HN 0.671 nan 8.360 nan 0.000 0.417 139 C N 5.702 125.007 119.300 0.008 0.000 2.652 139 C HA 0.238 4.699 4.460 0.001 0.000 0.412 139 C C 1.837 176.833 174.990 0.010 0.000 1.294 139 C CA -0.763 58.247 59.018 -0.014 0.000 2.127 139 C CB -0.447 27.217 27.740 -0.127 0.000 2.691 139 C HN 1.052 nan 8.230 nan 0.000 0.615 140 W N 1.846 123.175 121.300 0.048 0.000 2.392 140 W HA -0.054 4.607 4.660 0.001 0.000 0.279 140 W C 1.339 177.913 176.519 0.092 0.000 1.225 140 W CA 1.126 58.519 57.345 0.080 0.000 1.233 140 W CB -1.083 28.437 29.460 0.100 0.000 1.122 140 W HN 0.781 nan 8.180 nan 0.000 0.561 141 Q N 1.157 120.598 119.800 -0.598 0.000 2.167 141 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 141 Q C 1.644 177.537 176.000 -0.178 0.000 0.970 141 Q CA 2.041 57.537 55.803 -0.512 0.000 0.855 141 Q CB -0.445 27.865 28.738 -0.712 0.000 0.911 141 Q HN 0.125 nan 8.270 nan 0.000 0.438 142 D N 0.103 120.426 120.400 -0.129 0.000 2.123 142 D HA -0.128 4.512 4.640 0.001 0.000 0.200 142 D C 1.647 177.951 176.300 0.007 0.000 0.976 142 D CA 0.988 54.952 54.000 -0.060 0.000 0.831 142 D CB -0.056 40.712 40.800 -0.054 0.000 0.974 142 D HN 0.050 nan 8.370 nan 0.000 0.469 143 K N 1.382 121.819 120.400 0.062 0.000 2.009 143 K HA -0.156 4.165 4.320 0.001 0.000 0.210 143 K C 1.777 178.472 176.600 0.159 0.000 1.049 143 K CA 1.463 57.820 56.287 0.117 0.000 0.929 143 K CB -0.160 32.448 32.500 0.181 0.000 0.714 143 K HN 0.096 nan 8.250 nan 0.000 0.440 144 E N -0.153 120.182 120.200 0.225 0.000 2.077 144 E HA -0.187 4.164 4.350 0.001 0.000 0.193 144 E C 2.279 178.942 176.600 0.106 0.000 0.989 144 E CA 0.954 57.527 56.400 0.288 0.000 0.800 144 E CB -0.135 29.788 29.700 0.372 0.000 0.746 144 E HN 0.269 nan 8.360 nan 0.000 0.452 145 R N 1.008 121.523 120.500 0.025 0.000 2.096 145 R HA -0.241 4.100 4.340 0.001 0.000 0.240 145 R C 2.471 178.767 176.300 -0.005 0.000 1.139 145 R CA 2.019 58.103 56.100 -0.028 0.000 0.952 145 R CB -0.138 30.132 30.300 -0.049 0.000 0.854 145 R HN 0.184 nan 8.270 nan 0.000 0.436 146 Q N 0.169 119.979 119.800 0.016 0.000 2.079 146 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 146 Q C 2.128 178.151 176.000 0.038 0.000 0.974 146 Q CA 1.416 57.228 55.803 0.016 0.000 0.840 146 Q CB -0.093 28.650 28.738 0.008 0.000 0.898 146 Q HN 0.292 nan 8.270 nan 0.000 0.430 147 L N 1.116 122.387 121.223 0.081 0.000 1.970 147 L HA -0.189 4.151 4.340 0.001 0.000 0.212 147 L C 2.269 179.205 176.870 0.111 0.000 1.071 147 L CA 1.900 56.808 54.840 0.114 0.000 0.751 147 L CB -0.521 41.664 42.059 0.210 0.000 0.889 147 L HN 0.137 nan 8.230 nan 0.000 0.432 148 R N -0.559 119.994 120.500 0.089 0.000 2.105 148 R HA -0.154 4.187 4.340 0.001 0.000 0.239 148 R C 2.177 178.480 176.300 0.005 0.000 1.135 148 R CA 1.308 57.416 56.100 0.013 0.000 0.967 148 R CB -0.669 29.547 30.300 -0.141 0.000 0.861 148 R HN 0.572 nan 8.270 nan 0.000 0.442 149 A N 0.977 123.798 122.820 0.002 0.000 1.929 149 A HA -0.109 4.212 4.320 0.001 0.000 0.216 149 A C 1.961 179.551 177.584 0.011 0.000 1.176 149 A CA 1.015 53.051 52.037 -0.003 0.000 0.628 149 A CB -0.140 18.854 19.000 -0.009 0.000 0.816 149 A HN 0.209 nan 8.150 nan 0.000 0.444 150 R N -0.867 119.648 120.500 0.024 0.000 2.254 150 R HA 0.146 4.487 4.340 0.001 0.000 0.195 150 R C -0.265 176.055 176.300 0.033 0.000 0.957 150 R CA 0.053 56.172 56.100 0.032 0.000 1.024 150 R CB 0.108 30.432 30.300 0.041 0.000 0.952 150 R HN 0.266 nan 8.270 nan 0.000 0.484 151 V N 3.409 123.344 119.914 0.035 0.000 2.390 151 V HA -0.004 4.116 4.120 0.001 0.000 0.260 151 V C 0.931 177.039 176.094 0.023 0.000 1.043 151 V CA 0.555 62.873 62.300 0.029 0.000 1.047 151 V CB 0.856 32.707 31.823 0.046 0.000 1.066 151 V HN 0.143 nan 8.190 nan 0.000 0.481 152 K N 4.928 125.338 120.400 0.017 0.000 2.356 152 K HA 0.156 4.477 4.320 0.001 0.000 0.195 152 K C 0.692 177.298 176.600 0.010 0.000 1.037 152 K CA 0.410 56.706 56.287 0.014 0.000 1.014 152 K CB 0.283 32.792 32.500 0.015 0.000 0.815 152 K HN 0.798 nan 8.250 nan 0.000 0.507 153 R N -1.311 119.193 120.500 0.008 0.000 2.634 153 R HA 0.378 4.718 4.340 0.001 0.000 0.263 153 R C -1.473 174.827 176.300 -0.001 0.000 1.060 153 R CA -0.684 55.418 56.100 0.004 0.000 0.898 153 R CB 1.041 31.341 30.300 -0.000 0.000 1.253 153 R HN -0.248 nan 8.270 nan 0.000 0.461 154 V N 4.001 123.915 119.914 -0.000 0.000 2.326 154 V HA 0.393 4.514 4.120 0.001 0.000 0.281 154 V C -0.164 175.920 176.094 -0.016 0.000 1.015 154 V CA -0.601 61.694 62.300 -0.007 0.000 0.823 154 V CB 1.095 32.922 31.823 0.005 0.000 1.009 154 V HN 0.526 nan 8.190 nan 0.000 0.436 155 L N 6.321 127.529 121.223 -0.025 0.000 2.331 155 L HA 0.612 4.953 4.340 0.001 0.000 0.275 155 L C -2.433 174.413 176.870 -0.040 0.000 1.022 155 L CA -2.118 52.705 54.840 -0.030 0.000 0.812 155 L CB 2.139 44.182 42.059 -0.026 0.000 1.257 155 L HN 0.337 nan 8.230 nan 0.000 0.435 156 P HA 0.283 nan 4.420 nan 0.000 0.270 156 P C -0.910 176.365 177.300 -0.041 0.000 1.223 156 P CA 0.005 63.064 63.100 -0.068 0.000 0.785 156 P CB 0.960 32.607 31.700 -0.088 0.000 0.923 157 I N 0.904 121.464 120.570 -0.017 0.000 2.785 157 I HA 0.311 4.482 4.170 0.001 0.000 0.293 157 I C -2.060 174.125 176.117 0.114 0.000 1.446 157 I CA -0.553 60.757 61.300 0.016 0.000 1.028 157 I CB 2.345 40.336 38.000 -0.015 0.000 1.349 157 I HN 0.224 nan 8.210 nan 0.000 0.438 158 D N 5.977 126.429 120.400 0.086 0.000 2.476 158 D HA 0.230 4.870 4.640 0.001 0.000 0.251 158 D C 0.551 176.821 176.300 -0.051 0.000 1.291 158 D CA -0.401 53.659 54.000 0.100 0.000 0.939 158 D CB 2.010 42.949 40.800 0.232 0.000 1.221 158 D HN 0.354 nan 8.370 nan 0.000 0.567 159 V N 2.528 122.329 119.914 -0.189 0.000 2.970 159 V HA -0.057 4.063 4.120 0.001 0.000 0.260 159 V C 1.457 177.522 176.094 -0.048 0.000 1.100 159 V CA 1.083 63.287 62.300 -0.159 0.000 1.122 159 V CB -0.741 30.945 31.823 -0.228 0.000 0.721 159 V HN 0.529 nan 8.190 nan 0.000 0.483 160 H N 0.249 119.344 119.070 0.041 0.000 2.546 160 H HA 0.188 4.744 4.556 0.001 0.000 0.277 160 H C 0.655 175.939 175.328 -0.073 0.000 1.004 160 H CA 0.628 56.724 56.048 0.081 0.000 1.231 160 H CB 0.015 29.784 29.762 0.012 0.000 1.382 160 H HN 0.542 nan 8.280 nan 0.000 0.580 161 Q N 0.817 120.566 119.800 -0.085 0.000 2.243 161 Q HA 0.134 4.474 4.340 0.001 0.000 0.252 161 Q C -1.674 173.992 176.000 -0.557 0.000 0.909 161 Q CA -2.088 53.575 55.803 -0.233 0.000 0.922 161 Q CB 1.224 29.909 28.738 -0.089 0.000 1.215 161 Q HN 0.087 nan 8.270 nan 0.000 0.427 162 P HA -0.170 nan 4.420 nan 0.000 0.217 162 P C -0.138 177.040 177.300 -0.204 0.000 1.148 162 P CA 1.494 64.302 63.100 -0.488 0.000 0.828 162 P CB 0.389 31.967 31.700 -0.204 0.000 0.783 163 Q N -1.333 118.380 119.800 -0.146 0.000 2.626 163 Q HA 0.173 4.514 4.340 0.001 0.000 0.239 163 Q C -1.862 174.100 176.000 -0.064 0.000 1.101 163 Q CA -1.853 53.906 55.803 -0.073 0.000 0.918 163 Q CB 0.986 29.696 28.738 -0.047 0.000 1.151 163 Q HN 0.122 nan 8.270 nan 0.000 0.531 164 P HA -0.212 nan 4.420 nan 0.000 0.217 164 P C 0.720 178.006 177.300 -0.024 0.000 1.151 164 P CA 1.284 64.360 63.100 -0.039 0.000 0.849 164 P CB 0.329 32.016 31.700 -0.023 0.000 0.787 165 L N -3.080 118.129 121.223 -0.023 0.000 2.567 165 L HA 0.256 4.596 4.340 0.001 0.000 0.225 165 L C 1.178 178.036 176.870 -0.019 0.000 1.119 165 L CA 0.268 55.096 54.840 -0.020 0.000 0.871 165 L CB -0.615 41.433 42.059 -0.018 0.000 1.036 165 L HN 0.135 nan 8.230 nan 0.000 0.459 166 G N -0.773 108.014 108.800 -0.021 0.000 2.660 166 G HA2 -0.181 3.780 3.960 0.001 0.000 0.247 166 G HA3 -0.181 3.780 3.960 0.001 0.000 0.247 166 G C 0.347 175.237 174.900 -0.018 0.000 1.328 166 G CA -0.207 44.882 45.100 -0.020 0.000 0.884 166 G HN 0.116 nan 8.290 nan 0.000 0.531 167 A N -1.041 121.770 122.820 -0.016 0.000 1.887 167 A HA 0.568 4.889 4.320 0.001 0.000 0.212 167 A C 2.249 179.826 177.584 -0.010 0.000 1.198 167 A CA 2.001 54.031 52.037 -0.013 0.000 0.628 167 A CB -0.354 18.639 19.000 -0.012 0.000 0.847 167 A HN 2.336 nan 8.150 nan 0.000 0.449 168 G N 1.072 109.866 108.800 -0.010 0.000 3.949 168 G HA2 0.380 4.341 3.960 0.001 0.000 0.295 168 G HA3 0.380 4.341 3.960 0.001 0.000 0.295 168 G C 0.372 175.267 174.900 -0.008 0.000 1.286 168 G CA 0.511 45.606 45.100 -0.008 0.000 1.171 168 G HN 0.610 nan 8.290 nan 0.000 0.586 169 S N 0.339 116.033 115.700 -0.009 0.000 2.558 169 S HA 0.184 4.654 4.470 0.001 0.000 0.288 169 S C -1.031 173.565 174.600 -0.006 0.000 1.318 169 S CA -0.609 57.585 58.200 -0.009 0.000 1.056 169 S CB 1.655 64.849 63.200 -0.010 0.000 0.853 169 S HN 0.076 nan 8.310 nan 0.000 0.505 170 P HA 0.194 nan 4.420 nan 0.000 0.225 170 P C 0.300 177.600 177.300 -0.000 0.000 1.156 170 P CA 0.650 63.748 63.100 -0.003 0.000 0.787 170 P CB -0.197 31.501 31.700 -0.004 0.000 0.802 171 A N 1.653 124.472 122.820 -0.002 0.000 2.524 171 A HA 0.275 4.595 4.320 0.001 0.000 0.250 171 A C -2.115 175.473 177.584 0.006 0.000 1.078 171 A CA -0.887 51.150 52.037 0.000 0.000 0.761 171 A CB -0.933 18.064 19.000 -0.006 0.000 1.012 171 A HN 0.061 nan 8.150 nan 0.000 0.500 172 P HA 0.224 nan 4.420 nan 0.000 0.264 172 P C -0.825 176.487 177.300 0.020 0.000 1.229 172 P CA 0.562 63.674 63.100 0.019 0.000 0.780 172 P CB 0.213 31.931 31.700 0.030 0.000 0.808 173 L N 5.967 127.200 121.223 0.016 0.000 2.334 173 L HA 0.585 4.925 4.340 0.001 0.000 0.273 173 L C -1.772 175.108 176.870 0.017 0.000 1.013 173 L CA -2.050 52.799 54.840 0.015 0.000 0.816 173 L CB 1.373 43.436 42.059 0.007 0.000 1.278 173 L HN 0.235 nan 8.230 nan 0.000 0.431 174 P HA 0.443 nan 4.420 nan 0.000 0.284 174 P C -0.823 176.499 177.300 0.036 0.000 1.258 174 P CA -0.567 62.545 63.100 0.021 0.000 0.824 174 P CB 1.129 32.838 31.700 0.015 0.000 1.038 175 A N 1.321 124.161 122.820 0.034 0.000 2.445 175 A HA 0.096 4.417 4.320 0.001 0.000 0.242 175 A C 0.962 178.596 177.584 0.084 0.000 1.075 175 A CA -0.151 51.915 52.037 0.049 0.000 0.777 175 A CB -0.112 18.897 19.000 0.015 0.000 1.013 175 A HN 0.612 nan 8.150 nan 0.000 0.493 176 D N 0.318 120.805 120.400 0.145 0.000 2.269 176 D HA 0.232 4.873 4.640 0.001 0.000 0.208 176 D C 0.619 177.059 176.300 0.232 0.000 0.963 176 D CA 1.795 55.931 54.000 0.225 0.000 0.864 176 D CB 0.113 41.128 40.800 0.358 0.000 0.936 176 D HN 0.717 nan 8.370 nan 0.000 0.505 177 A N 0.065 122.941 122.820 0.095 0.000 2.604 177 A HA 0.622 4.943 4.320 0.001 0.000 0.295 177 A C -1.554 175.975 177.584 -0.091 0.000 1.067 177 A CA -0.639 51.405 52.037 0.011 0.000 0.683 177 A CB 1.172 20.118 19.000 -0.090 0.000 1.281 177 A HN 0.034 nan 8.150 nan 0.000 0.407 178 L N 1.189 122.387 121.223 -0.041 0.000 2.362 178 L HA 0.757 5.098 4.340 0.001 0.000 0.271 178 L C -0.888 175.933 176.870 -0.082 0.000 1.002 178 L CA -1.117 53.684 54.840 -0.065 0.000 0.818 178 L CB 2.051 44.099 42.059 -0.019 0.000 1.298 178 L HN 0.487 nan 8.230 nan 0.000 0.420 179 V N 1.134 120.989 119.914 -0.099 0.000 2.680 179 V HA 0.639 4.760 4.120 0.001 0.000 0.309 179 V C -0.426 175.607 176.094 -0.101 0.000 1.052 179 V CA -0.469 61.775 62.300 -0.093 0.000 0.908 179 V CB 2.002 33.775 31.823 -0.084 0.000 1.001 179 V HN 0.776 nan 8.190 nan 0.000 0.431 180 S N 2.687 118.326 115.700 -0.103 0.000 2.649 180 S HA 0.775 5.246 4.470 0.001 0.000 0.274 180 S C -0.906 173.635 174.600 -0.098 0.000 1.176 180 S CA 0.042 58.184 58.200 -0.097 0.000 0.988 180 S CB 1.321 64.462 63.200 -0.098 0.000 1.071 180 S HN 1.324 nan 8.310 nan 0.000 0.478 181 A N 3.373 126.166 122.820 -0.045 0.000 2.311 181 A HA 0.783 5.103 4.320 0.001 0.000 0.306 181 A C -0.077 177.623 177.584 0.194 0.000 1.189 181 A CA -0.543 51.495 52.037 0.001 0.000 0.791 181 A CB -0.405 18.743 19.000 0.246 0.000 1.172 181 A HN 1.475 nan 8.150 nan 0.000 0.481 182 F N 0.259 120.234 119.950 0.042 0.000 3.057 182 F HA -0.301 4.226 4.527 0.001 0.000 0.287 182 F C 1.563 177.405 175.800 0.070 0.000 0.834 182 F CA 0.847 58.888 58.000 0.067 0.000 1.147 182 F CB -1.912 37.150 39.000 0.103 0.000 1.245 182 F HN 0.682 nan 8.300 nan 0.000 0.509 183 C N 0.131 119.509 119.300 0.130 0.000 3.096 183 C HA 0.129 4.589 4.460 0.001 0.000 0.284 183 C C 2.640 177.672 174.990 0.069 0.000 1.379 183 C CA 0.987 60.037 59.018 0.053 0.000 1.686 183 C CB -1.125 26.592 27.740 -0.039 0.000 2.129 183 C HN 0.482 nan 8.230 nan 0.000 0.586 184 L N 2.252 123.496 121.223 0.035 0.000 1.976 184 L HA -0.206 4.135 4.340 0.001 0.000 0.223 184 L C 2.873 179.915 176.870 0.286 0.000 1.081 184 L CA 2.658 57.513 54.840 0.024 0.000 0.784 184 L CB -1.381 40.538 42.059 -0.233 0.000 0.896 184 L HN 0.617 nan 8.230 nan 0.000 0.438 185 E N 1.188 121.687 120.200 0.497 0.000 2.209 185 E HA -0.225 4.125 4.350 0.001 0.000 0.196 185 E C 1.914 178.722 176.600 0.347 0.000 0.993 185 E CA 1.608 58.291 56.400 0.471 0.000 0.819 185 E CB -0.208 29.699 29.700 0.344 0.000 0.745 185 E HN 0.495 nan 8.360 nan 0.000 0.477 186 A N 1.379 124.402 122.820 0.338 0.000 2.169 186 A HA 0.099 4.420 4.320 0.001 0.000 0.212 186 A C 2.115 179.963 177.584 0.440 0.000 1.153 186 A CA 0.869 53.164 52.037 0.430 0.000 0.756 186 A CB -0.070 19.221 19.000 0.484 0.000 0.813 186 A HN 0.282 nan 8.150 nan 0.000 0.471 187 V N -4.146 115.933 119.914 0.276 0.000 3.427 187 V HA 0.376 4.497 4.120 0.001 0.000 0.305 187 V C 0.214 176.499 176.094 0.319 0.000 1.412 187 V CA 0.021 62.456 62.300 0.224 0.000 1.086 187 V CB -0.113 31.654 31.823 -0.093 0.000 0.964 187 V HN 0.137 nan 8.190 nan 0.000 0.439 188 S N 2.851 118.734 115.700 0.304 0.000 2.473 188 S HA 0.569 5.040 4.470 0.001 0.000 0.307 188 S C -1.710 173.013 174.600 0.207 0.000 1.094 188 S CA -0.710 57.664 58.200 0.291 0.000 1.070 188 S CB 2.189 65.589 63.200 0.334 0.000 1.019 188 S HN 0.325 nan 8.310 nan 0.000 0.480 189 P HA -0.006 nan 4.420 nan 0.000 0.221 189 P C -0.219 177.135 177.300 0.091 0.000 1.150 189 P CA 1.158 64.316 63.100 0.096 0.000 0.800 189 P CB -0.145 31.584 31.700 0.048 0.000 0.787 190 D N -3.724 116.738 120.400 0.102 0.000 2.779 190 D HA 0.047 4.687 4.640 0.001 0.000 0.331 190 D C 0.831 177.190 176.300 0.099 0.000 1.331 190 D CA -0.849 53.197 54.000 0.078 0.000 0.866 190 D CB -0.166 40.665 40.800 0.051 0.000 1.409 190 D HN -0.341 nan 8.370 nan 0.000 0.486 191 L N 0.111 121.366 121.223 0.053 0.000 2.013 191 L HA -0.171 4.170 4.340 0.001 0.000 0.212 191 L C 2.189 179.138 176.870 0.132 0.000 1.073 191 L CA 2.828 57.698 54.840 0.051 0.000 0.753 191 L CB -1.270 40.788 42.059 -0.002 0.000 0.890 191 L HN 0.747 nan 8.230 nan 0.000 0.432 192 A N -1.620 121.253 122.820 0.089 0.000 1.898 192 A HA -0.204 4.116 4.320 0.001 0.000 0.216 192 A C 2.525 180.162 177.584 0.088 0.000 1.181 192 A CA 1.824 53.907 52.037 0.076 0.000 0.620 192 A CB -0.700 18.327 19.000 0.045 0.000 0.819 192 A HN 0.489 nan 8.150 nan 0.000 0.442 193 S N -1.596 114.168 115.700 0.107 0.000 2.382 193 S HA -0.143 4.327 4.470 0.001 0.000 0.228 193 S C 1.704 176.393 174.600 0.148 0.000 1.027 193 S CA 1.436 59.705 58.200 0.116 0.000 0.991 193 S CB -0.532 62.736 63.200 0.113 0.000 0.823 193 S HN 0.572 nan 8.310 nan 0.000 0.469 194 F N 2.304 122.277 119.950 0.039 0.000 2.095 194 F HA -0.152 4.375 4.527 0.001 0.000 0.298 194 F C 2.448 178.235 175.800 -0.021 0.000 1.104 194 F CA 2.255 60.268 58.000 0.022 0.000 1.232 194 F CB -0.698 38.313 39.000 0.019 0.000 0.987 194 F HN 0.249 nan 8.300 nan 0.000 0.475 195 Q N 0.883 120.777 119.800 0.157 0.000 2.061 195 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 195 Q C 2.321 178.241 176.000 -0.135 0.000 0.984 195 Q CA 2.080 57.898 55.803 0.026 0.000 0.846 195 Q CB -0.385 28.393 28.738 0.066 0.000 0.902 195 Q HN 0.403 nan 8.270 nan 0.000 0.421 196 R N -0.466 119.943 120.500 -0.152 0.000 2.073 196 R HA -0.083 4.258 4.340 0.001 0.000 0.234 196 R C 2.302 178.197 176.300 -0.675 0.000 1.134 196 R CA 1.203 57.087 56.100 -0.361 0.000 0.952 196 R CB -0.632 29.527 30.300 -0.235 0.000 0.850 196 R HN 0.375 nan 8.270 nan 0.000 0.433 197 A N 1.388 123.984 122.820 -0.374 0.000 1.908 197 A HA -0.189 4.132 4.320 0.001 0.000 0.218 197 A C 2.109 179.525 177.584 -0.279 0.000 1.181 197 A CA 1.224 53.103 52.037 -0.264 0.000 0.627 197 A CB -0.539 18.352 19.000 -0.182 0.000 0.818 197 A HN 0.244 nan 8.150 nan 0.000 0.445 198 L N 0.209 121.222 121.223 -0.350 0.000 2.042 198 L HA -0.199 4.141 4.340 0.001 0.000 0.210 198 L C 1.697 178.498 176.870 -0.115 0.000 1.076 198 L CA 2.567 57.254 54.840 -0.255 0.000 0.749 198 L CB -0.712 41.171 42.059 -0.294 0.000 0.893 198 L HN 0.363 nan 8.230 nan 0.000 0.432 199 D N -1.161 119.136 120.400 -0.172 0.000 2.104 199 D HA -0.218 4.423 4.640 0.001 0.000 0.194 199 D C 2.014 178.293 176.300 -0.035 0.000 0.994 199 D CA 1.953 55.884 54.000 -0.115 0.000 0.830 199 D CB -0.323 40.371 40.800 -0.176 0.000 0.959 199 D HN 0.602 nan 8.370 nan 0.000 0.452 200 H N 0.437 119.488 119.070 -0.032 0.000 2.321 200 H HA -0.045 4.512 4.556 0.001 0.000 0.300 200 H C 2.420 177.728 175.328 -0.034 0.000 1.087 200 H CA 1.161 57.190 56.048 -0.032 0.000 1.319 200 H CB -0.112 29.627 29.762 -0.037 0.000 1.379 200 H HN 0.232 nan 8.280 nan 0.000 0.501 201 I N -0.933 119.679 120.570 0.070 0.000 2.394 201 I HA -0.133 4.038 4.170 0.001 0.000 0.251 201 I C 1.720 177.864 176.117 0.046 0.000 1.136 201 I CA 1.370 62.686 61.300 0.028 0.000 1.425 201 I CB -0.426 37.561 38.000 -0.022 0.000 1.079 201 I HN 0.038 nan 8.210 nan 0.000 0.425 202 T N 1.394 115.988 114.554 0.067 0.000 2.849 202 T HA -0.159 4.192 4.350 0.001 0.000 0.270 202 T C 1.951 176.657 174.700 0.010 0.000 1.066 202 T CA 2.180 64.327 62.100 0.079 0.000 1.130 202 T CB -0.668 68.235 68.868 0.058 0.000 0.864 202 T HN 0.736 nan 8.240 nan 0.000 0.481 203 T N 0.934 115.499 114.554 0.017 0.000 2.915 203 T HA 0.057 4.407 4.350 0.001 0.000 0.269 203 T C 1.863 176.564 174.700 0.003 0.000 1.071 203 T CA 0.627 62.729 62.100 0.004 0.000 1.132 203 T CB -0.630 68.249 68.868 0.020 0.000 0.878 203 T HN 0.366 nan 8.240 nan 0.000 0.479 204 L N -0.181 121.049 121.223 0.011 0.000 2.395 204 L HA 0.317 4.658 4.340 0.001 0.000 0.218 204 L C 0.900 177.777 176.870 0.012 0.000 1.130 204 L CA -0.061 54.784 54.840 0.008 0.000 0.826 204 L CB -0.465 41.597 42.059 0.005 0.000 0.941 204 L HN 0.259 nan 8.230 nan 0.000 0.451 205 L N 1.197 122.430 121.223 0.016 0.000 2.265 205 L HA 0.253 4.594 4.340 0.001 0.000 0.288 205 L C 0.607 177.474 176.870 -0.004 0.000 1.058 205 L CA -0.169 54.684 54.840 0.022 0.000 0.809 205 L CB 0.585 42.679 42.059 0.059 0.000 1.179 205 L HN 0.077 nan 8.230 nan 0.000 0.429 206 R N 6.131 126.638 120.500 0.012 0.000 2.640 206 R HA 0.175 4.516 4.340 0.001 0.000 0.270 206 R C -2.259 174.027 176.300 -0.024 0.000 1.024 206 R CA -1.077 55.024 56.100 0.003 0.000 1.085 206 R CB 0.308 30.627 30.300 0.031 0.000 0.963 206 R HN 0.480 nan 8.270 nan 0.000 0.426 207 P HA 0.013 nan 4.420 nan 0.000 0.266 207 P C 0.182 177.448 177.300 -0.056 0.000 1.195 207 P CA 1.023 64.083 63.100 -0.068 0.000 0.768 207 P CB 0.589 32.256 31.700 -0.055 0.000 0.838 208 G N 1.439 110.185 108.800 -0.091 0.000 2.189 208 G HA2 -0.203 3.757 3.960 0.001 0.000 0.267 208 G HA3 -0.203 3.757 3.960 0.001 0.000 0.267 208 G C 0.683 175.498 174.900 -0.142 0.000 0.975 208 G CA 0.052 45.093 45.100 -0.098 0.000 0.644 208 G HN 0.899 nan 8.290 nan 0.000 0.537 209 G N -0.993 107.751 108.800 -0.093 0.000 2.634 209 G HA2 0.527 4.487 3.960 0.001 0.000 0.255 209 G HA3 0.527 4.487 3.960 0.001 0.000 0.255 209 G C -0.318 174.511 174.900 -0.117 0.000 1.205 209 G CA -0.368 44.719 45.100 -0.021 0.000 0.884 209 G HN 0.455 nan 8.290 nan 0.000 0.549 210 H N -0.749 118.429 119.070 0.181 0.000 2.492 210 H HA 0.442 4.999 4.556 0.001 0.000 0.345 210 H C -0.936 174.482 175.328 0.150 0.000 1.136 210 H CA -0.479 55.703 56.048 0.225 0.000 1.202 210 H CB 2.339 32.255 29.762 0.258 0.000 1.524 210 H HN 0.321 nan 8.280 nan 0.000 0.506 211 L N 3.481 124.859 121.223 0.258 0.000 2.356 211 L HA 0.360 4.700 4.340 0.001 0.000 0.277 211 L C -1.469 175.387 176.870 -0.023 0.000 0.996 211 L CA -0.474 54.399 54.840 0.056 0.000 0.822 211 L CB 1.161 43.170 42.059 -0.083 0.000 1.256 211 L HN 0.472 nan 8.230 nan 0.000 0.413 212 L N 6.280 127.438 121.223 -0.108 0.000 2.277 212 L HA 0.443 4.784 4.340 0.001 0.000 0.284 212 L C -0.918 175.808 176.870 -0.241 0.000 1.028 212 L CA -0.611 54.092 54.840 -0.229 0.000 0.835 212 L CB 1.423 43.384 42.059 -0.164 0.000 1.215 212 L HN 0.531 nan 8.230 nan 0.000 0.425 213 L N 5.891 126.928 121.223 -0.311 0.000 2.287 213 L HA 0.623 4.963 4.340 0.001 0.000 0.287 213 L C -0.447 176.287 176.870 -0.228 0.000 1.022 213 L CA 0.023 54.752 54.840 -0.185 0.000 0.814 213 L CB 1.167 43.183 42.059 -0.072 0.000 1.217 213 L HN 0.344 nan 8.230 nan 0.000 0.420 214 I N 4.121 124.506 120.570 -0.308 0.000 2.646 214 I HA 0.930 5.100 4.170 0.001 0.000 0.299 214 I C 0.361 175.790 176.117 -1.147 0.000 1.036 214 I CA -0.681 60.261 61.300 -0.597 0.000 1.074 214 I CB 1.994 39.818 38.000 -0.294 0.000 1.258 214 I HN 0.716 nan 8.210 nan 0.000 0.430 215 G N 2.410 110.111 108.800 -1.831 0.000 2.451 215 G HA2 0.610 4.570 3.960 0.001 0.000 0.292 215 G HA3 0.610 4.570 3.960 0.001 0.000 0.292 215 G C -1.865 172.527 174.900 -0.848 0.000 1.427 215 G CA -0.494 43.703 45.100 -1.504 0.000 0.792 215 G HN 0.810 nan 8.290 nan 0.000 0.498 216 A N -0.472 122.320 122.820 -0.047 0.000 2.340 216 A HA 0.759 5.079 4.320 0.001 0.000 0.268 216 A C -0.075 177.653 177.584 0.240 0.000 1.100 216 A CA -0.246 51.906 52.037 0.190 0.000 0.803 216 A CB 0.413 19.557 19.000 0.241 0.000 1.043 216 A HN 0.740 nan 8.150 nan 0.000 0.488 217 L N 1.764 123.102 121.223 0.192 0.000 2.295 217 L HA 0.362 4.703 4.340 0.001 0.000 0.285 217 L C 0.085 176.990 176.870 0.058 0.000 1.035 217 L CA -0.440 54.495 54.840 0.158 0.000 0.806 217 L CB 1.115 43.261 42.059 0.145 0.000 1.214 217 L HN 0.848 nan 8.230 nan 0.000 0.426 218 E N 0.956 121.172 120.200 0.026 0.000 2.440 218 E HA -0.249 4.101 4.350 0.001 0.000 0.246 218 E C -0.097 176.502 176.600 -0.002 0.000 1.165 218 E CA 0.823 57.224 56.400 0.001 0.000 0.726 218 E CB -1.050 28.643 29.700 -0.011 0.000 1.271 218 E HN 0.730 nan 8.360 nan 0.000 0.397 219 E N 0.136 120.346 120.200 0.016 0.000 2.266 219 E HA 0.367 4.718 4.350 0.001 0.000 0.277 219 E C 0.859 177.479 176.600 0.033 0.000 1.018 219 E CA 0.495 56.889 56.400 -0.010 0.000 0.840 219 E CB 0.823 30.536 29.700 0.021 0.000 1.082 219 E HN 0.110 nan 8.360 nan 0.000 0.395 220 S N 3.951 119.657 115.700 0.010 0.000 2.593 220 S HA 0.197 4.668 4.470 0.001 0.000 0.235 220 S C -0.122 174.648 174.600 0.284 0.000 1.059 220 S CA -0.738 57.552 58.200 0.149 0.000 0.953 220 S CB 0.158 63.477 63.200 0.198 0.000 0.897 220 S HN 0.622 nan 8.310 nan 0.000 0.507 221 W N 0.563 121.942 121.300 0.132 0.000 3.137 221 W HA 0.702 5.363 4.660 0.001 0.000 0.324 221 W C -1.911 174.743 176.519 0.226 0.000 1.253 221 W CA -1.644 55.774 57.345 0.120 0.000 1.183 221 W CB 0.253 29.734 29.460 0.036 0.000 1.424 221 W HN 0.190 nan 8.180 nan 0.000 0.566 222 Y N -0.092 120.402 120.300 0.323 0.000 2.638 222 Y HA 0.790 5.340 4.550 0.001 0.000 0.335 222 Y C -1.750 174.352 175.900 0.338 0.000 1.155 222 Y CA -1.795 56.442 58.100 0.229 0.000 1.046 222 Y CB 1.266 39.773 38.460 0.077 0.000 1.303 222 Y HN 0.353 nan 8.280 nan 0.000 0.460 223 L N 2.628 124.045 121.223 0.324 0.000 2.331 223 L HA 0.897 5.237 4.340 0.001 0.000 0.275 223 L C -0.275 176.669 176.870 0.124 0.000 1.022 223 L CA -1.232 53.689 54.840 0.135 0.000 0.812 223 L CB 2.070 44.235 42.059 0.176 0.000 1.257 223 L HN 0.923 nan 8.230 nan 0.000 0.435 224 A N 2.089 124.889 122.820 -0.033 0.000 3.082 224 A HA 0.657 4.977 4.320 0.001 0.000 0.328 224 A C 0.481 177.978 177.584 -0.144 0.000 1.089 224 A CA 0.108 52.067 52.037 -0.130 0.000 0.802 224 A CB 0.188 18.904 19.000 -0.473 0.000 1.138 224 A HN 1.007 nan 8.150 nan 0.000 0.474 225 G N 1.164 109.927 108.800 -0.062 0.000 2.557 225 G HA2 -0.307 3.654 3.960 0.001 0.000 0.292 225 G HA3 -0.307 3.654 3.960 0.001 0.000 0.292 225 G C 0.786 175.666 174.900 -0.034 0.000 1.162 225 G CA 0.494 45.569 45.100 -0.041 0.000 0.964 225 G HN 0.524 nan 8.290 nan 0.000 0.541 226 E N 1.766 121.947 120.200 -0.031 0.000 2.427 226 E HA 0.332 4.682 4.350 0.001 0.000 0.196 226 E C 1.461 178.037 176.600 -0.038 0.000 1.028 226 E CA 0.821 57.206 56.400 -0.025 0.000 0.864 226 E CB 0.037 29.732 29.700 -0.009 0.000 0.813 226 E HN 0.888 nan 8.360 nan 0.000 0.514 227 A N 1.778 124.566 122.820 -0.054 0.000 2.309 227 A HA 0.379 4.700 4.320 0.001 0.000 0.298 227 A C 0.128 177.642 177.584 -0.118 0.000 1.165 227 A CA -0.379 51.612 52.037 -0.078 0.000 0.821 227 A CB 0.527 19.490 19.000 -0.062 0.000 1.102 227 A HN -0.000 nan 8.150 nan 0.000 0.500 228 R N 3.525 123.947 120.500 -0.130 0.000 2.310 228 R HA 0.472 4.813 4.340 0.001 0.000 0.324 228 R C -1.437 174.740 176.300 -0.205 0.000 0.955 228 R CA -0.609 55.406 56.100 -0.142 0.000 0.830 228 R CB 0.499 30.729 30.300 -0.117 0.000 1.154 228 R HN 0.581 nan 8.270 nan 0.000 0.458 229 L N 3.324 124.345 121.223 -0.337 0.000 2.322 229 L HA 0.403 4.744 4.340 0.001 0.000 0.279 229 L C 0.501 177.310 176.870 -0.101 0.000 1.036 229 L CA -0.398 54.202 54.840 -0.400 0.000 0.807 229 L CB 1.517 43.088 42.059 -0.814 0.000 1.226 229 L HN 0.644 nan 8.230 nan 0.000 0.433 230 T N 2.383 116.938 114.554 0.002 0.000 2.882 230 T HA 0.609 4.959 4.350 0.001 0.000 0.287 230 T C -0.001 174.825 174.700 0.209 0.000 0.992 230 T CA -0.267 61.908 62.100 0.126 0.000 1.076 230 T CB 1.584 70.509 68.868 0.096 0.000 0.961 230 T HN 0.294 nan 8.240 nan 0.000 0.490 231 V N 3.035 123.093 119.914 0.240 0.000 2.735 231 V HA 0.470 4.590 4.120 0.001 0.000 0.310 231 V C -0.039 176.164 176.094 0.181 0.000 1.061 231 V CA -0.996 61.460 62.300 0.259 0.000 0.913 231 V CB 2.083 34.079 31.823 0.288 0.000 1.005 231 V HN 0.669 nan 8.190 nan 0.000 0.428 232 V N 6.381 126.392 119.914 0.163 0.000 2.488 232 V HA 0.415 4.536 4.120 0.001 0.000 0.277 232 V C -2.214 173.902 176.094 0.037 0.000 1.046 232 V CA -1.762 60.590 62.300 0.088 0.000 0.986 232 V CB 1.641 33.504 31.823 0.067 0.000 0.989 232 V HN 0.845 nan 8.190 nan 0.000 0.475 233 P HA 0.240 nan 4.420 nan 0.000 0.279 233 P C -0.717 176.538 177.300 -0.075 0.000 1.318 233 P CA 0.138 63.233 63.100 -0.007 0.000 0.819 233 P CB 0.719 32.423 31.700 0.008 0.000 0.927 234 V N 1.375 121.220 119.914 -0.115 0.000 2.769 234 V HA 0.859 4.980 4.120 0.001 0.000 0.312 234 V C 0.140 176.144 176.094 -0.150 0.000 1.058 234 V CA -0.876 61.294 62.300 -0.217 0.000 0.952 234 V CB 1.837 33.379 31.823 -0.468 0.000 1.019 234 V HN 0.506 nan 8.190 nan 0.000 0.445 235 S N 1.113 116.709 115.700 -0.173 0.000 2.704 235 S HA 0.448 4.919 4.470 0.001 0.000 0.305 235 S C 0.821 175.310 174.600 -0.185 0.000 1.107 235 S CA 0.188 58.313 58.200 -0.125 0.000 0.993 235 S CB 1.661 64.807 63.200 -0.090 0.000 1.110 235 S HN 1.007 nan 8.310 nan 0.000 0.534 236 E N 0.387 120.513 120.200 -0.124 0.000 2.051 236 E HA -0.193 4.157 4.350 0.001 0.000 0.192 236 E C 1.364 177.876 176.600 -0.146 0.000 0.991 236 E CA 1.441 57.757 56.400 -0.140 0.000 0.799 236 E CB -0.144 29.537 29.700 -0.032 0.000 0.748 236 E HN 0.708 nan 8.360 nan 0.000 0.449 237 E N 0.646 120.786 120.200 -0.100 0.000 2.110 237 E HA -0.198 4.153 4.350 0.001 0.000 0.193 237 E C 1.942 178.478 176.600 -0.107 0.000 0.988 237 E CA 1.030 57.380 56.400 -0.084 0.000 0.804 237 E CB -0.174 29.492 29.700 -0.057 0.000 0.745 237 E HN 0.463 nan 8.360 nan 0.000 0.458 238 E N 0.410 120.526 120.200 -0.140 0.000 2.072 238 E HA -0.104 4.246 4.350 0.001 0.000 0.191 238 E C 2.236 178.723 176.600 -0.189 0.000 0.985 238 E CA 0.876 57.182 56.400 -0.157 0.000 0.801 238 E CB 0.079 29.663 29.700 -0.193 0.000 0.750 238 E HN 0.007 nan 8.360 nan 0.000 0.452 239 V N 1.240 120.976 119.914 -0.296 0.000 2.295 239 V HA -0.287 3.834 4.120 0.001 0.000 0.246 239 V C 2.438 178.424 176.094 -0.180 0.000 1.049 239 V CA 2.053 64.152 62.300 -0.335 0.000 1.024 239 V CB -0.507 30.848 31.823 -0.780 0.000 0.648 239 V HN 0.220 nan 8.190 nan 0.000 0.447 240 R N 0.298 120.703 120.500 -0.158 0.000 2.094 240 R HA -0.249 4.091 4.340 0.001 0.000 0.239 240 R C 2.282 178.551 176.300 -0.052 0.000 1.137 240 R CA 2.411 58.456 56.100 -0.091 0.000 0.943 240 R CB -0.305 29.954 30.300 -0.068 0.000 0.850 240 R HN 0.623 nan 8.270 nan 0.000 0.433 241 E N -0.192 119.980 120.200 -0.047 0.000 2.110 241 E HA -0.168 4.183 4.350 0.001 0.000 0.193 241 E C 1.961 178.565 176.600 0.006 0.000 0.988 241 E CA 1.195 57.582 56.400 -0.021 0.000 0.804 241 E CB -0.129 29.556 29.700 -0.026 0.000 0.745 241 E HN 0.519 nan 8.360 nan 0.000 0.458 242 A N 1.018 123.851 122.820 0.022 0.000 1.902 242 A HA -0.167 4.154 4.320 0.001 0.000 0.217 242 A C 2.176 179.798 177.584 0.064 0.000 1.181 242 A CA 1.085 53.167 52.037 0.075 0.000 0.623 242 A CB -0.633 18.489 19.000 0.204 0.000 0.818 242 A HN 0.139 nan 8.150 nan 0.000 0.443 243 L N -0.572 120.670 121.223 0.032 0.000 2.046 243 L HA -0.180 4.161 4.340 0.001 0.000 0.208 243 L C 2.542 179.504 176.870 0.153 0.000 1.077 243 L CA 1.140 56.010 54.840 0.050 0.000 0.747 243 L CB -0.661 41.351 42.059 -0.078 0.000 0.896 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 V N -0.086 119.869 119.914 0.068 0.000 2.233 244 V HA -0.306 3.815 4.120 0.001 0.000 0.247 244 V C 2.491 178.610 176.094 0.041 0.000 1.050 244 V CA 1.884 64.214 62.300 0.049 0.000 1.010 244 V CB -0.645 31.186 31.823 0.014 0.000 0.637 244 V HN 0.407 nan 8.190 nan 0.000 0.444 245 R N -0.164 120.356 120.500 0.033 0.000 2.293 245 R HA -0.083 4.258 4.340 0.001 0.000 0.219 245 R C 2.268 178.579 176.300 0.018 0.000 1.091 245 R CA 1.208 57.319 56.100 0.018 0.000 1.004 245 R CB -0.296 30.014 30.300 0.016 0.000 0.865 245 R HN 0.391 nan 8.270 nan 0.000 0.469 246 S N -1.086 114.649 115.700 0.059 0.000 2.524 246 S HA 0.120 4.590 4.470 0.001 0.000 0.216 246 S C 1.048 175.608 174.600 -0.067 0.000 0.987 246 S CA 0.716 58.948 58.200 0.053 0.000 0.909 246 S CB 0.989 64.318 63.200 0.214 0.000 0.781 246 S HN 0.646 nan 8.310 nan 0.000 0.521 247 G N 0.442 109.203 108.800 -0.065 0.000 2.135 247 G HA2 -0.199 3.762 3.960 0.001 0.000 0.183 247 G HA3 -0.199 3.762 3.960 0.001 0.000 0.183 247 G C -0.326 174.415 174.900 -0.265 0.000 1.004 247 G CA -0.560 44.438 45.100 -0.170 0.000 0.677 247 G HN 0.429 nan 8.290 nan 0.000 0.512 248 Y N 0.122 120.385 120.300 -0.063 0.000 2.387 248 Y HA 0.606 5.156 4.550 0.001 0.000 0.330 248 Y C 0.728 176.577 175.900 -0.085 0.000 1.133 248 Y CA -0.645 57.410 58.100 -0.077 0.000 1.152 248 Y CB 1.380 39.797 38.460 -0.072 0.000 1.215 248 Y HN 0.079 nan 8.280 nan 0.000 0.466 249 K N 2.385 122.820 120.400 0.058 0.000 2.253 249 K HA 0.448 4.768 4.320 0.001 0.000 0.277 249 K C -1.438 175.125 176.600 -0.062 0.000 1.053 249 K CA -0.493 55.780 56.287 -0.024 0.000 0.892 249 K CB 0.677 33.134 32.500 -0.073 0.000 1.102 249 K HN 0.526 nan 8.250 nan 0.000 0.469 250 V N 7.046 126.918 119.914 -0.070 0.000 2.397 250 V HA 0.069 4.189 4.120 0.001 0.000 0.262 250 V C 1.348 177.331 176.094 -0.185 0.000 1.047 250 V CA -0.242 61.991 62.300 -0.112 0.000 1.003 250 V CB 0.466 32.249 31.823 -0.068 0.000 1.037 250 V HN 0.795 nan 8.190 nan 0.000 0.480 251 R N 2.574 122.860 120.500 -0.356 0.000 2.119 251 R HA 0.114 4.455 4.340 0.001 0.000 0.222 251 R C 0.197 176.345 176.300 -0.253 0.000 1.088 251 R CA 0.545 56.335 56.100 -0.518 0.000 0.984 251 R CB 0.099 29.585 30.300 -1.357 0.000 0.884 251 R HN 0.768 nan 8.270 nan 0.000 0.447 252 D N -0.815 119.536 120.400 -0.081 0.000 2.836 252 D HA 0.316 4.957 4.640 0.001 0.000 0.215 252 D C -2.058 174.346 176.300 0.174 0.000 1.255 252 D CA -0.517 53.563 54.000 0.134 0.000 0.822 252 D CB 1.283 42.298 40.800 0.359 0.000 1.656 252 D HN -0.173 nan 8.370 nan 0.000 0.511 253 L N 3.379 124.712 121.223 0.183 0.000 2.482 253 L HA 0.616 4.956 4.340 0.001 0.000 0.269 253 L C -1.293 175.744 176.870 0.279 0.000 0.967 253 L CA -0.158 54.810 54.840 0.214 0.000 0.851 253 L CB 1.454 43.576 42.059 0.105 0.000 1.242 253 L HN 0.513 nan 8.230 nan 0.000 0.404 254 R N 2.502 123.257 120.500 0.425 0.000 2.854 254 R HA 0.875 5.215 4.340 0.001 0.000 0.271 254 R C -0.957 175.675 176.300 0.553 0.000 0.994 254 R CA -0.983 55.394 56.100 0.462 0.000 0.945 254 R CB 2.273 32.878 30.300 0.509 0.000 1.194 254 R HN 0.500 nan 8.270 nan 0.000 0.476 255 T N 1.040 115.851 114.554 0.428 0.000 2.876 255 T HA 0.318 4.668 4.350 0.001 0.000 0.289 255 T C -1.730 172.967 174.700 -0.006 0.000 1.014 255 T CA -0.577 61.661 62.100 0.230 0.000 0.986 255 T CB 1.091 70.032 68.868 0.123 0.000 1.021 255 T HN 0.444 nan 8.240 nan 0.000 0.458 256 Y N 3.022 122.953 120.300 -0.614 0.000 2.341 256 Y HA 0.661 5.212 4.550 0.001 0.000 0.338 256 Y C -1.002 174.617 175.900 -0.467 0.000 0.965 256 Y CA -1.171 56.384 58.100 -0.908 0.000 1.108 256 Y CB 0.607 37.836 38.460 -2.051 0.000 1.180 256 Y HN 0.575 nan 8.280 nan 0.000 0.458 257 I N 7.285 127.366 120.570 -0.815 0.000 2.342 257 I HA 0.166 4.336 4.170 0.001 0.000 0.291 257 I C -0.085 175.575 176.117 -0.763 0.000 1.010 257 I CA -0.577 60.374 61.300 -0.581 0.000 1.308 257 I CB 1.091 38.878 38.000 -0.356 0.000 1.400 257 I HN 0.657 nan 8.210 nan 0.000 0.488 258 M N 10.937 130.294 119.600 -0.406 0.000 2.435 258 M HA 0.216 4.697 4.480 0.001 0.000 0.338 258 M C -2.194 173.961 176.300 -0.241 0.000 1.628 258 M CA -1.787 53.355 55.300 -0.264 0.000 1.215 258 M CB -0.211 32.312 32.600 -0.129 0.000 1.905 258 M HN 0.204 nan 8.290 nan 0.000 0.457 259 P HA 0.101 nan 4.420 nan 0.000 0.270 259 P C -0.046 177.178 177.300 -0.126 0.000 1.223 259 P CA 0.036 63.048 63.100 -0.147 0.000 0.785 259 P CB 0.372 32.042 31.700 -0.050 0.000 0.923 260 A N 2.573 125.361 122.820 -0.053 0.000 1.903 260 A HA -0.267 4.053 4.320 0.001 0.000 0.219 260 A C 2.001 179.570 177.584 -0.025 0.000 1.191 260 A CA 2.514 54.533 52.037 -0.030 0.000 0.638 260 A CB -2.213 16.791 19.000 0.007 0.000 0.823 260 A HN 0.855 nan 8.150 nan 0.000 0.451 261 H N -1.561 117.487 119.070 -0.036 0.000 2.561 261 H HA 0.250 4.806 4.556 0.001 0.000 0.278 261 H C 1.017 176.323 175.328 -0.036 0.000 1.014 261 H CA 1.269 57.298 56.048 -0.031 0.000 1.211 261 H CB -0.291 29.455 29.762 -0.026 0.000 1.365 261 H HN 0.389 nan 8.280 nan 0.000 0.594 262 L N 0.242 121.191 121.223 -0.457 0.000 2.857 262 L HA 0.222 4.562 4.340 0.001 0.000 0.249 262 L C -0.024 176.720 176.870 -0.211 0.000 1.172 262 L CA -0.050 54.565 54.840 -0.376 0.000 0.980 262 L CB 0.337 42.135 42.059 -0.435 0.000 1.299 262 L HN 0.271 nan 8.230 nan 0.000 0.535 263 Q N 0.923 120.631 119.800 -0.153 0.000 2.503 263 Q HA 0.119 4.460 4.340 0.001 0.000 0.227 263 Q C 0.755 176.712 176.000 -0.072 0.000 1.109 263 Q CA -0.139 55.598 55.803 -0.111 0.000 0.922 263 Q CB 0.726 29.412 28.738 -0.086 0.000 1.249 263 Q HN 0.157 nan 8.270 nan 0.000 0.530 264 T N -2.026 112.482 114.554 -0.077 0.000 3.174 264 T HA 0.344 4.694 4.350 0.001 0.000 0.269 264 T C 1.198 175.897 174.700 -0.002 0.000 1.017 264 T CA 0.194 62.268 62.100 -0.043 0.000 0.899 264 T CB 0.537 69.365 68.868 -0.066 0.000 1.077 264 T HN 0.705 nan 8.240 nan 0.000 0.552 265 G N 1.365 110.181 108.800 0.027 0.000 2.225 265 G HA2 -0.364 3.596 3.960 0.001 0.000 0.254 265 G HA3 -0.364 3.596 3.960 0.001 0.000 0.254 265 G C 0.980 175.991 174.900 0.186 0.000 0.988 265 G CA 0.618 45.791 45.100 0.122 0.000 0.625 265 G HN 1.396 nan 8.290 nan 0.000 0.527 266 V N -1.147 118.808 119.914 0.069 0.000 3.461 266 V HA 0.496 4.617 4.120 0.001 0.000 0.267 266 V C 0.434 176.550 176.094 0.037 0.000 1.186 266 V CA 1.684 64.044 62.300 0.099 0.000 1.154 266 V CB -0.501 31.324 31.823 0.003 0.000 0.802 266 V HN 1.032 nan 8.190 nan 0.000 0.474 267 D N -0.705 119.514 120.400 -0.302 0.000 3.010 267 D HA 0.214 4.854 4.640 0.001 0.000 0.353 267 D C -0.932 174.737 176.300 -1.052 0.000 1.415 267 D CA 0.246 53.682 54.000 -0.939 0.000 0.864 267 D CB -0.105 40.456 40.800 -0.398 0.000 1.445 267 D HN 0.159 nan 8.370 nan 0.000 0.516 268 D N -0.149 119.639 120.400 -1.020 0.000 2.819 268 D HA 0.193 4.834 4.640 0.001 0.000 0.326 268 D C 0.111 176.224 176.300 -0.311 0.000 1.408 268 D CA -0.362 53.302 54.000 -0.560 0.000 0.811 268 D CB -0.096 40.402 40.800 -0.502 0.000 1.148 268 D HN 0.491 nan 8.370 nan 0.000 0.457 269 V N -0.064 119.695 119.914 -0.258 0.000 2.655 269 V HA 0.217 4.337 4.120 0.001 0.000 0.300 269 V C 0.832 176.863 176.094 -0.106 0.000 1.044 269 V CA -0.038 62.181 62.300 -0.134 0.000 1.095 269 V CB 1.529 33.299 31.823 -0.088 0.000 0.952 269 V HN -0.056 nan 8.190 nan 0.000 0.485 270 K N 4.386 124.745 120.400 -0.068 0.000 2.242 270 K HA 0.399 4.719 4.320 0.001 0.000 0.200 270 K C 0.692 177.244 176.600 -0.081 0.000 1.050 270 K CA 1.071 57.315 56.287 -0.072 0.000 0.981 270 K CB 0.499 32.967 32.500 -0.053 0.000 0.795 270 K HN 1.016 nan 8.250 nan 0.000 0.477 271 G N -0.274 108.501 108.800 -0.042 0.000 2.606 271 G HA2 0.478 4.439 3.960 0.001 0.000 0.300 271 G HA3 0.478 4.439 3.960 0.001 0.000 0.300 271 G C -1.682 173.239 174.900 0.034 0.000 1.360 271 G CA -0.530 44.542 45.100 -0.047 0.000 0.783 271 G HN -0.155 nan 8.290 nan 0.000 0.484 272 V N 0.470 120.391 119.914 0.012 0.000 2.709 272 V HA 0.676 4.796 4.120 0.001 0.000 0.308 272 V C -0.785 175.338 176.094 0.049 0.000 1.062 272 V CA -0.710 61.604 62.300 0.023 0.000 0.901 272 V CB 1.315 33.163 31.823 0.042 0.000 1.003 272 V HN 0.863 nan 8.190 nan 0.000 0.425 273 F N 3.216 123.244 119.950 0.131 0.000 2.470 273 F HA 0.875 5.403 4.527 0.001 0.000 0.329 273 F C -1.142 174.900 175.800 0.402 0.000 1.072 273 F CA -1.581 56.559 58.000 0.232 0.000 0.989 273 F CB 1.350 40.414 39.000 0.106 0.000 1.193 273 F HN 0.404 nan 8.300 nan 0.000 0.481 274 F N 2.511 122.777 119.950 0.526 0.000 2.518 274 F HA 0.803 5.330 4.527 0.001 0.000 0.323 274 F C -1.274 174.727 175.800 0.336 0.000 1.129 274 F CA -0.963 57.223 58.000 0.310 0.000 0.920 274 F CB 1.458 40.550 39.000 0.154 0.000 1.160 274 F HN 0.925 nan 8.300 nan 0.000 0.440 275 A N 5.652 128.230 122.820 -0.403 0.000 2.319 275 A HA 0.522 4.843 4.320 0.001 0.000 0.310 275 A C -2.239 175.048 177.584 -0.494 0.000 1.152 275 A CA -0.447 51.428 52.037 -0.269 0.000 0.783 275 A CB 0.458 19.424 19.000 -0.057 0.000 1.184 275 A HN 0.834 nan 8.150 nan 0.000 0.474 276 W N 3.611 124.671 121.300 -0.401 0.000 2.314 276 W HA 0.677 5.338 4.660 0.001 0.000 0.310 276 W C -0.450 176.000 176.519 -0.115 0.000 1.075 276 W CA -1.108 56.092 57.345 -0.242 0.000 1.253 276 W CB 0.894 30.332 29.460 -0.037 0.000 1.238 276 W HN 0.938 nan 8.180 nan 0.000 0.440 277 A N 5.194 128.077 122.820 0.106 0.000 2.454 277 A HA 0.695 5.015 4.320 0.001 0.000 0.302 277 A C -1.504 176.160 177.584 0.133 0.000 1.079 277 A CA -0.791 51.213 52.037 -0.054 0.000 0.731 277 A CB 1.992 20.843 19.000 -0.248 0.000 1.299 277 A HN 0.609 nan 8.150 nan 0.000 0.413 278 Q N 1.177 121.039 119.800 0.104 0.000 2.309 278 Q HA 0.353 4.694 4.340 0.001 0.000 0.270 278 Q C -0.811 175.199 176.000 0.016 0.000 1.023 278 Q CA -0.574 55.231 55.803 0.003 0.000 0.758 278 Q CB 1.246 29.863 28.738 -0.202 0.000 1.247 278 Q HN 0.708 nan 8.270 nan 0.000 0.455 279 K N 3.249 123.602 120.400 -0.079 0.000 2.453 279 K HA 0.028 4.349 4.320 0.001 0.000 0.280 279 K C 0.148 176.616 176.600 -0.220 0.000 1.045 279 K CA -0.115 55.962 56.287 -0.349 0.000 1.059 279 K CB 0.511 32.802 32.500 -0.348 0.000 0.901 279 K HN 0.556 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.791 119.914 -0.205 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 280 V CB 0.000 31.757 31.823 -0.111 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556