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 3kqo_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 0.000 177.700 177.584 0.193 0.000 1.274 24 A CA 0.000 52.121 52.037 0.141 0.000 0.836 24 A CB 0.000 19.010 19.000 0.016 0.000 0.831 25 S N 0.617 116.404 115.700 0.146 0.000 2.478 25 S HA 0.284 4.754 4.470 0.001 0.000 0.222 25 S C 2.023 176.703 174.600 0.133 0.000 1.008 25 S CA 0.893 59.180 58.200 0.144 0.000 0.928 25 S CB 0.013 63.268 63.200 0.092 0.000 0.781 25 S HN 1.100 nan 8.310 nan 0.000 0.518 26 A N 0.951 123.827 122.820 0.092 0.000 1.978 26 A HA -0.076 4.245 4.320 0.001 0.000 0.220 26 A C 1.653 179.247 177.584 0.017 0.000 1.170 26 A CA 1.132 53.175 52.037 0.010 0.000 0.636 26 A CB -0.988 17.965 19.000 -0.079 0.000 0.810 26 A HN 0.549 nan 8.150 nan 0.000 0.448 27 Y N -0.004 120.371 120.300 0.124 0.000 2.680 27 Y HA -0.112 4.439 4.550 0.001 0.000 0.303 27 Y C 2.279 178.301 175.900 0.203 0.000 1.166 27 Y CA 0.999 59.201 58.100 0.171 0.000 1.344 27 Y CB 0.189 38.720 38.460 0.119 0.000 1.002 27 Y HN 0.329 nan 8.280 nan 0.000 0.537 28 Q N -0.359 119.604 119.800 0.271 0.000 2.432 28 Q HA 0.028 4.368 4.340 0.001 0.000 0.205 28 Q C 1.475 177.575 176.000 0.167 0.000 0.945 28 Q CA 0.827 56.754 55.803 0.205 0.000 0.924 28 Q CB 0.112 28.942 28.738 0.153 0.000 1.016 28 Q HN 0.513 nan 8.270 nan 0.000 0.503 29 R N -0.845 119.745 120.500 0.151 0.000 2.362 29 R HA 0.156 4.497 4.340 0.001 0.000 0.227 29 R C 0.044 176.422 176.300 0.130 0.000 0.905 29 R CA -0.406 55.757 56.100 0.104 0.000 1.067 29 R CB 0.251 30.577 30.300 0.042 0.000 1.078 29 R HN 0.045 nan 8.270 nan 0.000 0.516 30 F N 3.306 123.279 119.950 0.038 0.000 2.571 30 F HA -0.043 4.484 4.527 0.001 0.000 0.390 30 F C 0.014 175.865 175.800 0.085 0.000 1.043 30 F CA 0.332 58.363 58.000 0.052 0.000 1.164 30 F CB 0.387 39.473 39.000 0.142 0.000 1.049 30 F HN -0.066 nan 8.300 nan 0.000 0.552 31 E N 8.678 128.737 120.200 -0.235 0.000 2.046 31 E HA 0.134 4.484 4.350 0.001 0.000 0.279 31 E C -1.885 174.602 176.600 -0.189 0.000 0.989 31 E CA -1.738 54.602 56.400 -0.100 0.000 0.798 31 E CB 1.035 30.697 29.700 -0.063 0.000 1.086 31 E HN 0.483 nan 8.360 nan 0.000 0.399 32 P HA -0.214 nan 4.420 nan 0.000 0.216 32 P C 1.148 178.532 177.300 0.140 0.000 1.153 32 P CA 1.061 64.299 63.100 0.229 0.000 0.858 32 P CB 0.297 32.180 31.700 0.305 0.000 0.789 33 R N -0.342 120.216 120.500 0.097 0.000 2.081 33 R HA -0.008 4.332 4.340 0.001 0.000 0.235 33 R C 2.266 178.594 176.300 0.048 0.000 1.131 33 R CA 1.708 57.858 56.100 0.084 0.000 0.960 33 R CB -1.937 28.417 30.300 0.090 0.000 0.856 33 R HN 0.179 nan 8.270 nan 0.000 0.436 34 A N 0.371 123.198 122.820 0.012 0.000 1.902 34 A HA -0.212 4.108 4.320 0.001 0.000 0.217 34 A C 2.127 179.712 177.584 0.002 0.000 1.181 34 A CA 1.327 53.358 52.037 -0.010 0.000 0.623 34 A CB -0.743 18.231 19.000 -0.045 0.000 0.818 34 A HN 0.405 nan 8.150 nan 0.000 0.443 35 Y N 0.421 120.632 120.300 -0.148 0.000 2.163 35 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 35 Y C 1.933 177.838 175.900 0.009 0.000 1.136 35 Y CA 1.830 59.885 58.100 -0.074 0.000 1.147 35 Y CB -0.331 38.074 38.460 -0.091 0.000 0.987 35 Y HN 0.209 nan 8.280 nan 0.000 0.509 36 L N 0.142 121.362 121.223 -0.005 0.000 2.046 36 L HA -0.238 4.103 4.340 0.001 0.000 0.208 36 L C 2.797 179.601 176.870 -0.109 0.000 1.077 36 L CA 1.833 56.566 54.840 -0.177 0.000 0.747 36 L CB -0.604 41.190 42.059 -0.441 0.000 0.896 36 L HN 0.173 nan 8.230 nan 0.000 0.432 37 R N 0.306 120.788 120.500 -0.029 0.000 2.081 37 R HA -0.169 4.171 4.340 0.001 0.000 0.235 37 R C 2.004 178.256 176.300 -0.080 0.000 1.131 37 R CA 1.768 57.867 56.100 -0.002 0.000 0.960 37 R CB -0.149 30.160 30.300 0.015 0.000 0.856 37 R HN 0.394 nan 8.270 nan 0.000 0.436 38 N N 0.439 119.056 118.700 -0.138 0.000 2.244 38 N HA -0.099 4.642 4.740 0.001 0.000 0.183 38 N C 0.817 176.137 175.510 -0.317 0.000 1.016 38 N CA 1.091 54.034 53.050 -0.178 0.000 0.866 38 N CB -0.098 38.309 38.487 -0.132 0.000 0.980 38 N HN 0.361 nan 8.380 nan 0.000 0.430 39 N N -1.301 117.096 118.700 -0.504 0.000 2.297 39 N HA 0.099 4.840 4.740 0.001 0.000 0.208 39 N C 0.134 175.058 175.510 -0.976 0.000 1.176 39 N CA 0.186 52.733 53.050 -0.838 0.000 0.882 39 N CB 0.602 38.331 38.487 -1.264 0.000 1.134 39 N HN 0.252 nan 8.380 nan 0.000 0.489 40 Y N 0.272 120.432 120.300 -0.235 0.000 2.527 40 Y HA 0.508 5.058 4.550 0.001 0.000 0.247 40 Y C 0.659 176.612 175.900 0.089 0.000 1.138 40 Y CA -0.493 57.557 58.100 -0.084 0.000 1.228 40 Y CB 0.856 39.148 38.460 -0.280 0.000 1.252 40 Y HN -0.105 nan 8.280 nan 0.000 0.531 41 A N 0.626 123.508 122.820 0.103 0.000 2.281 41 A HA 0.665 4.986 4.320 0.001 0.000 0.329 41 A C -2.616 174.967 177.584 -0.002 0.000 1.122 41 A CA -1.950 50.135 52.037 0.080 0.000 0.850 41 A CB 0.285 19.324 19.000 0.064 0.000 1.207 41 A HN -0.126 nan 8.150 nan 0.000 0.495 42 P HA 0.046 nan 4.420 nan 0.000 0.266 42 P C -1.711 175.569 177.300 -0.033 0.000 1.186 42 P CA -0.456 62.627 63.100 -0.029 0.000 0.767 42 P CB 0.183 31.866 31.700 -0.027 0.000 0.820 43 P HA 0.050 nan 4.420 nan 0.000 0.224 43 P C 1.074 178.354 177.300 -0.034 0.000 1.157 43 P CA 1.155 64.253 63.100 -0.004 0.000 0.799 43 P CB 0.276 32.005 31.700 0.048 0.000 0.809 44 R N -0.162 120.279 120.500 -0.097 0.000 2.241 44 R HA 0.010 4.351 4.340 0.001 0.000 0.224 44 R C 2.303 178.526 176.300 -0.128 0.000 1.101 44 R CA 1.327 57.335 56.100 -0.153 0.000 0.995 44 R CB -0.841 29.301 30.300 -0.262 0.000 0.870 44 R HN 0.253 nan 8.270 nan 0.000 0.463 45 G N 0.390 109.145 108.800 -0.075 0.000 2.939 45 G HA2 -0.137 3.824 3.960 0.001 0.000 0.210 45 G HA3 -0.137 3.824 3.960 0.001 0.000 0.210 45 G C -0.138 174.700 174.900 -0.103 0.000 1.160 45 G CA -0.309 44.789 45.100 -0.003 0.000 0.770 45 G HN 0.168 nan 8.290 nan 0.000 0.543 46 D N 0.544 120.886 120.400 -0.097 0.000 2.382 46 D HA 0.154 4.795 4.640 0.001 0.000 0.259 46 D C 1.437 177.620 176.300 -0.195 0.000 1.224 46 D CA -0.053 53.873 54.000 -0.124 0.000 0.894 46 D CB 0.574 41.337 40.800 -0.062 0.000 1.127 46 D HN 0.033 nan 8.370 nan 0.000 0.487 47 L N 3.176 124.215 121.223 -0.306 0.000 2.585 47 L HA 0.064 4.404 4.340 0.001 0.000 0.226 47 L C 1.968 178.640 176.870 -0.330 0.000 1.113 47 L CA -0.247 54.283 54.840 -0.517 0.000 0.876 47 L CB -0.024 41.507 42.059 -0.880 0.000 1.072 47 L HN 0.543 nan 8.230 nan 0.000 0.468 48 C N -0.099 119.126 119.300 -0.125 0.000 2.440 48 C HA -0.078 4.382 4.460 0.001 0.000 0.278 48 C C 1.536 176.542 174.990 0.026 0.000 1.295 48 C CA 0.235 59.254 59.018 0.001 0.000 1.738 48 C CB -0.905 26.828 27.740 -0.013 0.000 1.987 48 C HN 0.461 nan 8.230 nan 0.000 0.492 49 N N 0.961 119.661 118.700 -0.001 0.000 2.408 49 N HA 0.122 4.862 4.740 0.001 0.000 0.257 49 N C -1.935 173.609 175.510 0.058 0.000 1.064 49 N CA -1.175 51.893 53.050 0.030 0.000 0.952 49 N CB 1.404 39.906 38.487 0.025 0.000 1.093 49 N HN 0.157 nan 8.380 nan 0.000 0.490 50 P HA 0.025 nan 4.420 nan 0.000 0.226 50 P C 0.301 177.685 177.300 0.141 0.000 1.153 50 P CA 0.794 63.964 63.100 0.116 0.000 0.777 50 P CB 0.406 32.169 31.700 0.105 0.000 0.794 51 N N -0.687 118.102 118.700 0.149 0.000 2.336 51 N HA 0.056 4.796 4.740 0.001 0.000 0.189 51 N C 1.162 176.841 175.510 0.280 0.000 1.113 51 N CA 0.319 53.501 53.050 0.220 0.000 0.858 51 N CB -0.146 38.449 38.487 0.180 0.000 0.970 51 N HN 0.112 nan 8.380 nan 0.000 0.471 52 G N -0.185 108.718 108.800 0.171 0.000 2.599 52 G HA2 0.188 4.149 3.960 0.001 0.000 0.264 52 G HA3 0.188 4.149 3.960 0.001 0.000 0.264 52 G C 1.078 175.914 174.900 -0.106 0.000 1.200 52 G CA -0.487 44.679 45.100 0.109 0.000 0.896 52 G HN 0.050 nan 8.290 nan 0.000 0.536 53 V N 1.246 121.015 119.914 -0.242 0.000 2.591 53 V HA 0.029 4.150 4.120 0.001 0.000 0.249 53 V C 2.610 178.582 176.094 -0.203 0.000 1.053 53 V CA 2.708 64.684 62.300 -0.540 0.000 1.068 53 V CB -0.719 30.892 31.823 -0.354 0.000 0.689 53 V HN 0.839 nan 8.190 nan 0.000 0.462 54 G N 0.447 109.171 108.800 -0.126 0.000 2.480 54 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 54 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 54 G C -0.192 174.697 174.900 -0.018 0.000 1.200 54 G CA 1.197 46.268 45.100 -0.049 0.000 0.782 54 G HN 0.525 nan 8.290 nan 0.000 0.554 55 P HA -0.137 nan 4.420 nan 0.000 0.215 55 P C 1.333 178.673 177.300 0.066 0.000 1.153 55 P CA 1.108 64.216 63.100 0.015 0.000 0.853 55 P CB -0.133 31.590 31.700 0.038 0.000 0.788 56 W N 1.514 122.719 121.300 -0.159 0.000 2.318 56 W HA -0.199 4.462 4.660 0.000 0.000 0.313 56 W C 2.056 178.503 176.519 -0.121 0.000 1.221 56 W CA 1.857 59.095 57.345 -0.178 0.000 1.266 56 W CB -0.443 28.761 29.460 -0.426 0.000 1.150 56 W HN -0.180 nan 8.180 nan 0.000 0.496 57 K N -0.149 120.371 120.400 0.200 0.000 2.026 57 K HA -0.201 4.120 4.320 0.001 0.000 0.208 57 K C 1.989 178.604 176.600 0.025 0.000 1.048 57 K CA 1.932 58.315 56.287 0.159 0.000 0.929 57 K CB -0.873 31.831 32.500 0.340 0.000 0.713 57 K HN 0.299 nan 8.250 nan 0.000 0.439 58 L N 0.458 121.735 121.223 0.090 0.000 2.083 58 L HA -0.154 4.187 4.340 0.001 0.000 0.209 58 L C 2.744 179.595 176.870 -0.030 0.000 1.083 58 L CA 1.051 55.955 54.840 0.107 0.000 0.752 58 L CB -0.387 41.781 42.059 0.182 0.000 0.899 58 L HN 0.190 nan 8.230 nan 0.000 0.433 59 R N -0.530 119.896 120.500 -0.122 0.000 2.073 59 R HA -0.180 4.161 4.340 0.001 0.000 0.234 59 R C 2.493 178.552 176.300 -0.402 0.000 1.134 59 R CA 1.960 57.932 56.100 -0.215 0.000 0.952 59 R CB -0.407 29.757 30.300 -0.227 0.000 0.850 59 R HN 0.399 nan 8.270 nan 0.000 0.433 60 C N 0.430 119.313 119.300 -0.694 0.000 2.413 60 C HA -0.097 4.364 4.460 0.001 0.000 0.276 60 C C 2.587 177.067 174.990 -0.851 0.000 1.236 60 C CA 0.640 58.992 59.018 -1.109 0.000 1.735 60 C CB -0.913 25.742 27.740 -1.808 0.000 2.031 60 C HN 0.484 nan 8.230 nan 0.000 0.474 61 L N 0.951 121.927 121.223 -0.411 0.000 2.017 61 L HA -0.148 4.192 4.340 0.001 0.000 0.208 61 L C 2.881 179.771 176.870 0.033 0.000 1.073 61 L CA 1.726 56.533 54.840 -0.054 0.000 0.745 61 L CB -0.817 41.340 42.059 0.164 0.000 0.894 61 L HN 0.341 nan 8.230 nan 0.000 0.432 62 A N -0.380 122.439 122.820 -0.002 0.000 1.858 62 A HA -0.262 4.058 4.320 0.001 0.000 0.216 62 A C 2.227 179.792 177.584 -0.032 0.000 1.190 62 A CA 1.706 53.769 52.037 0.045 0.000 0.617 62 A CB -0.609 18.401 19.000 0.017 0.000 0.827 62 A HN 0.471 nan 8.150 nan 0.000 0.443 63 Q N -0.790 118.928 119.800 -0.138 0.000 2.096 63 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 63 Q C 2.229 178.107 176.000 -0.203 0.000 0.982 63 Q CA 2.097 57.811 55.803 -0.149 0.000 0.850 63 Q CB -0.553 28.074 28.738 -0.186 0.000 0.901 63 Q HN 0.702 nan 8.270 nan 0.000 0.422 64 T N 0.654 115.003 114.554 -0.341 0.000 2.652 64 T HA -0.156 4.195 4.350 0.001 0.000 0.267 64 T C 1.457 175.740 174.700 -0.695 0.000 1.039 64 T CA 1.428 63.164 62.100 -0.606 0.000 1.153 64 T CB -0.438 67.988 68.868 -0.737 0.000 0.863 64 T HN 0.212 nan 8.240 nan 0.000 0.428 65 F N 1.452 121.157 119.950 -0.409 0.000 2.234 65 F HA 0.099 4.626 4.527 0.001 0.000 0.299 65 F C 2.637 178.240 175.800 -0.329 0.000 1.087 65 F CA 0.522 58.220 58.000 -0.504 0.000 1.340 65 F CB -0.458 38.209 39.000 -0.555 0.000 1.031 65 F HN 0.122 nan 8.300 nan 0.000 0.500 66 A N 0.066 122.877 122.820 -0.015 0.000 2.125 66 A HA -0.183 4.137 4.320 0.001 0.000 0.219 66 A C 2.233 179.820 177.584 0.005 0.000 1.156 66 A CA 1.852 53.911 52.037 0.036 0.000 0.671 66 A CB -1.357 17.656 19.000 0.022 0.000 0.794 66 A HN 0.437 nan 8.150 nan 0.000 0.459 67 T N -3.682 110.831 114.554 -0.068 0.000 2.881 67 T HA 0.213 4.563 4.350 0.001 0.000 0.270 67 T C 1.672 176.377 174.700 0.009 0.000 1.068 67 T CA 1.405 63.492 62.100 -0.021 0.000 1.131 67 T CB -0.639 68.219 68.868 -0.017 0.000 0.871 67 T HN 1.719 nan 8.240 nan 0.000 0.479 68 G N 1.101 109.894 108.800 -0.012 0.000 2.148 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.254 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.254 68 G C 0.551 175.463 174.900 0.019 0.000 0.981 68 G CA 0.447 45.570 45.100 0.038 0.000 0.670 68 G HN 0.615 nan 8.290 nan 0.000 0.528 69 E N -0.945 119.242 120.200 -0.023 0.000 2.472 69 E HA 0.233 4.584 4.350 0.001 0.000 0.196 69 E C 0.403 176.915 176.600 -0.146 0.000 1.033 69 E CA 0.315 56.736 56.400 0.034 0.000 0.886 69 E CB 0.806 30.645 29.700 0.230 0.000 0.944 69 E HN 0.346 nan 8.360 nan 0.000 0.492 70 V N 2.364 122.108 119.914 -0.283 0.000 2.257 70 V HA 0.198 4.318 4.120 0.001 0.000 0.269 70 V C -0.269 175.844 176.094 0.031 0.000 1.040 70 V CA -0.412 61.707 62.300 -0.303 0.000 0.813 70 V CB 0.608 32.110 31.823 -0.536 0.000 1.065 70 V HN 0.096 nan 8.190 nan 0.000 0.457 71 S N 2.268 118.017 115.700 0.082 0.000 2.685 71 S HA 1.042 5.513 4.470 0.001 0.000 0.282 71 S C -0.118 174.447 174.600 -0.058 0.000 1.159 71 S CA -0.259 57.854 58.200 -0.144 0.000 0.833 71 S CB 2.580 65.742 63.200 -0.063 0.000 1.151 71 S HN 1.330 nan 8.310 nan 0.000 0.485 72 G N 0.193 108.817 108.800 -0.294 0.000 2.350 72 G HA2 0.307 4.268 3.960 0.001 0.000 0.276 72 G HA3 0.307 4.268 3.960 0.001 0.000 0.276 72 G C -0.406 174.477 174.900 -0.029 0.000 1.313 72 G CA -0.180 44.934 45.100 0.023 0.000 0.903 72 G HN 0.771 nan 8.290 nan 0.000 0.490 73 R N -0.931 119.693 120.500 0.207 0.000 2.225 73 R HA 0.342 4.682 4.340 0.001 0.000 0.194 73 R C 0.876 177.353 176.300 0.295 0.000 0.949 73 R CA 1.479 57.682 56.100 0.173 0.000 1.088 73 R CB 0.428 30.790 30.300 0.102 0.000 1.106 73 R HN 0.884 nan 8.270 nan 0.000 0.566 74 T N -1.201 113.555 114.554 0.338 0.000 2.893 74 T HA 0.582 4.933 4.350 0.001 0.000 0.291 74 T C -0.884 173.856 174.700 0.067 0.000 1.028 74 T CA -0.755 61.464 62.100 0.199 0.000 0.995 74 T CB 2.083 71.010 68.868 0.099 0.000 1.051 74 T HN 0.089 nan 8.240 nan 0.000 0.470 75 L N 2.736 123.902 121.223 -0.094 0.000 2.455 75 L HA 0.762 5.102 4.340 0.001 0.000 0.264 75 L C -1.811 174.957 176.870 -0.171 0.000 0.968 75 L CA -1.146 53.507 54.840 -0.313 0.000 0.827 75 L CB 1.728 43.354 42.059 -0.722 0.000 1.317 75 L HN 0.807 nan 8.230 nan 0.000 0.407 76 I N 2.844 123.323 120.570 -0.151 0.000 2.433 76 I HA 0.360 4.531 4.170 0.001 0.000 0.292 76 I C -1.169 174.879 176.117 -0.115 0.000 1.001 76 I CA -0.541 60.696 61.300 -0.104 0.000 1.119 76 I CB 1.919 39.878 38.000 -0.068 0.000 1.289 76 I HN 0.519 nan 8.210 nan 0.000 0.438 77 D N 6.927 127.261 120.400 -0.110 0.000 2.280 77 D HA 0.361 5.001 4.640 0.001 0.000 0.236 77 D C -0.698 175.541 176.300 -0.101 0.000 1.082 77 D CA -0.305 53.624 54.000 -0.119 0.000 0.834 77 D CB 1.039 41.755 40.800 -0.141 0.000 1.100 77 D HN 0.168 nan 8.370 nan 0.000 0.486 78 I N 3.707 124.217 120.570 -0.099 0.000 2.297 78 I HA 0.334 4.505 4.170 0.001 0.000 0.291 78 I C 1.260 177.322 176.117 -0.093 0.000 1.033 78 I CA -0.364 60.881 61.300 -0.091 0.000 1.253 78 I CB 0.458 38.403 38.000 -0.091 0.000 1.396 78 I HN 0.797 nan 8.210 nan 0.000 0.476 79 G N 4.615 113.360 108.800 -0.092 0.000 2.326 79 G HA2 -0.256 3.705 3.960 0.001 0.000 0.286 79 G HA3 -0.256 3.705 3.960 0.001 0.000 0.286 79 G C 0.886 175.736 174.900 -0.083 0.000 1.096 79 G CA 0.416 45.458 45.100 -0.096 0.000 1.003 79 G HN 0.616 nan 8.290 nan 0.000 0.503 80 S N -0.325 115.319 115.700 -0.092 0.000 2.419 80 S HA 0.196 4.666 4.470 0.001 0.000 0.235 80 S C 2.534 177.088 174.600 -0.077 0.000 1.019 80 S CA 1.462 59.596 58.200 -0.110 0.000 0.982 80 S CB -0.426 62.701 63.200 -0.122 0.000 0.789 80 S HN 2.439 nan 8.310 nan 0.000 0.490 81 G N 2.154 110.910 108.800 -0.073 0.000 2.574 81 G HA2 -0.275 3.686 3.960 0.001 0.000 0.282 81 G HA3 -0.275 3.686 3.960 0.001 0.000 0.282 81 G C -2.326 172.581 174.900 0.011 0.000 1.257 81 G CA 0.189 45.256 45.100 -0.054 0.000 0.956 81 G HN 0.373 nan 8.290 nan 0.000 0.560 82 P HA 0.246 nan 4.420 nan 0.000 0.254 82 P C 0.221 177.581 177.300 0.099 0.000 1.620 82 P CA 1.118 64.297 63.100 0.132 0.000 1.050 82 P CB -0.023 31.808 31.700 0.217 0.000 1.539 83 T N -3.116 111.396 114.554 -0.071 0.000 2.908 83 T HA 0.468 4.818 4.350 0.001 0.000 0.290 83 T C 0.659 174.886 174.700 -0.789 0.000 1.034 83 T CA -0.586 61.267 62.100 -0.412 0.000 1.010 83 T CB 2.027 70.683 68.868 -0.353 0.000 1.068 83 T HN -0.152 nan 8.240 nan 0.000 0.481 84 V N -0.095 118.926 119.914 -1.488 0.000 3.548 84 V HA 0.218 4.338 4.120 0.001 0.000 0.279 84 V C 1.794 177.261 176.094 -1.045 0.000 1.446 84 V CA 0.451 62.044 62.300 -1.180 0.000 1.023 84 V CB -1.634 29.384 31.823 -1.341 0.000 0.820 84 V HN 0.945 nan 8.190 nan 0.000 0.438 85 Y N 2.894 122.477 120.300 -1.196 0.000 2.241 85 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 85 Y C 2.392 178.119 175.900 -0.288 0.000 1.166 85 Y CA 1.954 59.683 58.100 -0.618 0.000 1.203 85 Y CB -0.881 37.269 38.460 -0.517 0.000 0.977 85 Y HN 0.451 nan 8.280 nan 0.000 0.529 86 Q N 1.340 120.363 119.800 -1.295 0.000 2.437 86 Q HA -0.070 4.270 4.340 0.001 0.000 0.210 86 Q C 1.257 177.056 176.000 -0.334 0.000 0.972 86 Q CA 1.458 56.786 55.803 -0.792 0.000 0.903 86 Q CB -0.445 27.799 28.738 -0.824 0.000 0.967 86 Q HN 0.739 nan 8.270 nan 0.000 0.486 87 L N -0.033 120.991 121.223 -0.332 0.000 2.766 87 L HA 0.199 4.540 4.340 0.001 0.000 0.242 87 L C 1.928 178.708 176.870 -0.150 0.000 1.136 87 L CA -0.212 54.501 54.840 -0.211 0.000 0.933 87 L CB 0.025 41.961 42.059 -0.205 0.000 1.241 87 L HN 0.033 nan 8.230 nan 0.000 0.522 88 L N -0.383 120.773 121.223 -0.111 0.000 2.042 88 L HA -0.186 4.154 4.340 0.001 0.000 0.210 88 L C 2.403 179.260 176.870 -0.022 0.000 1.076 88 L CA 1.399 56.228 54.840 -0.018 0.000 0.749 88 L CB -0.323 41.774 42.059 0.063 0.000 0.893 88 L HN 0.229 nan 8.230 nan 0.000 0.432 89 S N -0.787 114.883 115.700 -0.049 0.000 2.478 89 S HA 0.082 4.553 4.470 0.001 0.000 0.222 89 S C 2.040 176.397 174.600 -0.405 0.000 1.008 89 S CA 0.675 58.823 58.200 -0.088 0.000 0.928 89 S CB 0.162 63.394 63.200 0.053 0.000 0.781 89 S HN 0.441 nan 8.310 nan 0.000 0.518 90 A N 1.207 123.675 122.820 -0.587 0.000 1.929 90 A HA -0.104 4.217 4.320 0.001 0.000 0.216 90 A C 2.437 179.869 177.584 -0.254 0.000 1.176 90 A CA 1.341 52.816 52.037 -0.937 0.000 0.628 90 A CB -1.315 17.356 19.000 -0.549 0.000 0.816 90 A HN 0.778 nan 8.150 nan 0.000 0.444 91 C N 0.033 119.259 119.300 -0.124 0.000 2.410 91 C HA -0.050 4.410 4.460 0.001 0.000 0.281 91 C C 2.630 177.615 174.990 -0.009 0.000 1.318 91 C CA 0.974 59.984 59.018 -0.014 0.000 1.776 91 C CB -1.794 25.944 27.740 -0.004 0.000 1.942 91 C HN 0.649 nan 8.230 nan 0.000 0.508 92 S N -0.695 114.967 115.700 -0.064 0.000 2.603 92 S HA 0.026 4.497 4.470 0.001 0.000 0.220 92 S C 0.859 175.242 174.600 -0.361 0.000 0.967 92 S CA 0.735 58.829 58.200 -0.177 0.000 0.920 92 S CB -0.910 62.163 63.200 -0.212 0.000 0.773 92 S HN 0.856 nan 8.310 nan 0.000 0.529 93 H N -0.544 118.421 119.070 -0.176 0.000 2.827 93 H HA 0.481 5.038 4.556 0.001 0.000 0.269 93 H C -0.928 173.978 175.328 -0.703 0.000 1.031 93 H CA -0.184 55.641 56.048 -0.373 0.000 1.202 93 H CB 0.420 29.966 29.762 -0.359 0.000 1.511 93 H HN 0.376 nan 8.280 nan 0.000 0.517 94 F N 0.477 120.437 119.950 0.016 0.000 2.585 94 F HA 0.182 4.710 4.527 0.001 0.000 0.319 94 F C 0.773 176.568 175.800 -0.009 0.000 1.165 94 F CA -0.930 57.080 58.000 0.016 0.000 0.949 94 F CB 1.785 40.797 39.000 0.020 0.000 1.218 94 F HN 0.105 nan 8.300 nan 0.000 0.453 95 E N 0.004 120.279 120.200 0.125 0.000 2.230 95 E HA -0.053 4.297 4.350 0.001 0.000 0.192 95 E C -0.169 176.476 176.600 0.076 0.000 0.987 95 E CA 0.552 56.992 56.400 0.066 0.000 0.841 95 E CB 0.574 30.291 29.700 0.028 0.000 0.783 95 E HN 0.380 nan 8.360 nan 0.000 0.481 96 D N 1.117 121.582 120.400 0.108 0.000 2.440 96 D HA 0.290 4.931 4.640 0.001 0.000 0.239 96 D C -0.939 175.401 176.300 0.066 0.000 1.084 96 D CA -0.510 53.534 54.000 0.074 0.000 0.843 96 D CB 0.928 41.766 40.800 0.062 0.000 1.097 96 D HN 0.082 nan 8.370 nan 0.000 0.531 97 I N 2.242 122.833 120.570 0.035 0.000 2.474 97 I HA 0.237 4.408 4.170 0.001 0.000 0.294 97 I C 0.073 176.182 176.117 -0.014 0.000 1.005 97 I CA -0.639 60.660 61.300 -0.001 0.000 1.113 97 I CB 2.311 40.306 38.000 -0.007 0.000 1.289 97 I HN 0.134 nan 8.210 nan 0.000 0.436 98 T N 6.955 121.488 114.554 -0.035 0.000 2.786 98 T HA 0.540 4.890 4.350 0.001 0.000 0.283 98 T C -0.106 174.563 174.700 -0.051 0.000 0.992 98 T CA -0.527 61.553 62.100 -0.034 0.000 0.954 98 T CB 1.004 69.853 68.868 -0.031 0.000 0.934 98 T HN 0.370 nan 8.240 nan 0.000 0.440 99 M N 2.824 122.398 119.600 -0.043 0.000 2.444 99 M HA 0.590 5.070 4.480 0.001 0.000 0.319 99 M C 0.377 176.647 176.300 -0.050 0.000 1.183 99 M CA -0.712 54.553 55.300 -0.059 0.000 1.032 99 M CB 1.761 34.329 32.600 -0.054 0.000 1.569 99 M HN 0.709 nan 8.290 nan 0.000 0.468 100 T N -1.623 112.895 114.554 -0.061 0.000 2.894 100 T HA 0.722 5.072 4.350 0.001 0.000 0.309 100 T C -1.594 173.071 174.700 -0.059 0.000 1.208 100 T CA -0.853 61.215 62.100 -0.053 0.000 1.016 100 T CB 2.520 71.357 68.868 -0.052 0.000 1.192 100 T HN 0.720 nan 8.240 nan 0.000 0.491 101 D N -0.361 120.009 120.400 -0.051 0.000 2.623 101 D HA 0.438 5.079 4.640 0.001 0.000 0.241 101 D C -0.033 176.252 176.300 -0.025 0.000 1.241 101 D CA -0.725 53.243 54.000 -0.054 0.000 0.788 101 D CB 1.548 42.303 40.800 -0.075 0.000 1.413 101 D HN 0.394 nan 8.370 nan 0.000 0.429 102 F N 1.672 121.512 119.950 -0.183 0.000 2.146 102 F HA 0.276 4.803 4.527 0.001 0.000 0.298 102 F C 0.208 175.934 175.800 -0.124 0.000 1.096 102 F CA 0.986 58.886 58.000 -0.166 0.000 1.275 102 F CB 0.104 38.961 39.000 -0.237 0.000 1.008 102 F HN 0.278 nan 8.300 nan 0.000 0.480 103 L N 1.053 122.199 121.223 -0.128 0.000 2.326 103 L HA 0.142 4.483 4.340 0.001 0.000 0.278 103 L C 1.504 178.307 176.870 -0.113 0.000 1.092 103 L CA -0.187 54.562 54.840 -0.153 0.000 0.810 103 L CB 1.312 43.339 42.059 -0.053 0.000 1.153 103 L HN 0.066 nan 8.230 nan 0.000 0.439 104 E N 2.502 122.638 120.200 -0.108 0.000 2.077 104 E HA -0.175 4.175 4.350 0.001 0.000 0.193 104 E C 1.601 178.202 176.600 0.003 0.000 0.989 104 E CA 1.724 58.091 56.400 -0.056 0.000 0.800 104 E CB 0.053 29.720 29.700 -0.054 0.000 0.746 104 E HN 0.547 nan 8.360 nan 0.000 0.452 105 V N -0.356 119.580 119.914 0.036 0.000 2.407 105 V HA -0.277 3.844 4.120 0.001 0.000 0.248 105 V C 1.891 178.047 176.094 0.102 0.000 1.055 105 V CA 2.293 64.645 62.300 0.086 0.000 1.049 105 V CB -1.151 30.752 31.823 0.133 0.000 0.662 105 V HN 0.241 nan 8.190 nan 0.000 0.455 106 N N 0.349 119.100 118.700 0.084 0.000 2.166 106 N HA -0.105 4.635 4.740 0.001 0.000 0.186 106 N C 2.084 177.629 175.510 0.058 0.000 1.019 106 N CA 1.300 54.399 53.050 0.081 0.000 0.856 106 N CB -0.199 38.293 38.487 0.009 0.000 0.993 106 N HN 0.494 nan 8.380 nan 0.000 0.426 107 R N 0.850 121.366 120.500 0.027 0.000 2.115 107 R HA -0.074 4.267 4.340 0.001 0.000 0.230 107 R C 1.972 178.304 176.300 0.054 0.000 1.111 107 R CA 0.968 57.083 56.100 0.025 0.000 0.976 107 R CB -0.097 30.201 30.300 -0.004 0.000 0.870 107 R HN 0.430 nan 8.270 nan 0.000 0.445 108 Q N 0.106 119.944 119.800 0.063 0.000 2.083 108 Q HA -0.167 4.174 4.340 0.001 0.000 0.198 108 Q C 1.854 177.924 176.000 0.116 0.000 0.969 108 Q CA 1.086 56.937 55.803 0.079 0.000 0.838 108 Q CB 0.057 28.838 28.738 0.072 0.000 0.900 108 Q HN 0.151 nan 8.270 nan 0.000 0.436 109 E N 1.076 121.356 120.200 0.134 0.000 2.110 109 E HA -0.142 4.208 4.350 0.001 0.000 0.193 109 E C 1.759 178.491 176.600 0.220 0.000 0.988 109 E CA 0.951 57.459 56.400 0.180 0.000 0.804 109 E CB -0.148 29.663 29.700 0.186 0.000 0.745 109 E HN 0.269 nan 8.360 nan 0.000 0.458 110 L N -0.727 120.601 121.223 0.174 0.000 2.017 110 L HA -0.075 4.265 4.340 0.001 0.000 0.208 110 L C 2.473 179.480 176.870 0.228 0.000 1.073 110 L CA 1.257 56.212 54.840 0.190 0.000 0.745 110 L CB -0.902 41.217 42.059 0.100 0.000 0.894 110 L HN 0.323 nan 8.230 nan 0.000 0.432 111 G N -0.316 108.578 108.800 0.156 0.000 2.469 111 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 111 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 111 G C 1.746 176.735 174.900 0.148 0.000 1.150 111 G CA 0.537 45.713 45.100 0.128 0.000 0.763 111 G HN 0.264 nan 8.290 nan 0.000 0.561 112 R N -1.323 119.283 120.500 0.178 0.000 2.096 112 R HA -0.116 4.224 4.340 0.001 0.000 0.235 112 R C 2.252 178.693 176.300 0.235 0.000 1.127 112 R CA 1.400 57.608 56.100 0.181 0.000 0.968 112 R CB -0.315 30.100 30.300 0.191 0.000 0.861 112 R HN 0.589 nan 8.270 nan 0.000 0.440 113 W N 0.881 122.271 121.300 0.149 0.000 2.481 113 W HA -0.006 4.655 4.660 0.001 0.000 0.293 113 W C 1.574 178.170 176.519 0.129 0.000 1.201 113 W CA 0.769 58.224 57.345 0.184 0.000 1.328 113 W CB -0.204 29.426 29.460 0.283 0.000 1.112 113 W HN -0.083 nan 8.180 nan 0.000 0.546 114 L N 0.518 121.880 121.223 0.231 0.000 2.042 114 L HA -0.250 4.090 4.340 0.001 0.000 0.210 114 L C 2.174 178.979 176.870 -0.109 0.000 1.076 114 L CA 1.193 56.046 54.840 0.021 0.000 0.749 114 L CB -0.812 41.327 42.059 0.134 0.000 0.893 114 L HN 0.011 nan 8.230 nan 0.000 0.432 115 Q N 0.021 119.798 119.800 -0.039 0.000 2.320 115 Q HA 0.020 4.360 4.340 0.001 0.000 0.201 115 Q C -0.019 175.939 176.000 -0.071 0.000 0.910 115 Q CA 0.059 55.834 55.803 -0.046 0.000 0.946 115 Q CB 0.316 29.054 28.738 0.000 0.000 1.062 115 Q HN 0.467 nan 8.270 nan 0.000 0.503 116 E N 0.700 120.821 120.200 -0.131 0.000 2.539 116 E HA -0.224 4.127 4.350 0.001 0.000 0.253 116 E C -0.601 175.982 176.600 -0.029 0.000 1.145 116 E CA 0.488 56.816 56.400 -0.121 0.000 0.738 116 E CB -1.091 28.528 29.700 -0.134 0.000 1.308 116 E HN 0.511 nan 8.360 nan 0.000 0.409 117 E N 0.368 120.576 120.200 0.013 0.000 2.397 117 E HA 0.182 4.532 4.350 0.001 0.000 0.254 117 E C -2.169 174.464 176.600 0.054 0.000 1.231 117 E CA -1.494 54.928 56.400 0.037 0.000 0.954 117 E CB 0.352 30.084 29.700 0.054 0.000 1.024 117 E HN -0.027 nan 8.360 nan 0.000 0.481 118 P HA 0.121 nan 4.420 nan 0.000 0.275 118 P C 0.197 177.542 177.300 0.075 0.000 1.228 118 P CA 0.274 63.407 63.100 0.055 0.000 0.786 118 P CB 0.772 32.497 31.700 0.041 0.000 0.927 119 G N 0.987 109.832 108.800 0.076 0.000 2.179 119 G HA2 -0.189 3.771 3.960 0.001 0.000 0.260 119 G HA3 -0.189 3.771 3.960 0.001 0.000 0.260 119 G C 0.490 175.472 174.900 0.136 0.000 0.977 119 G CA 0.017 45.171 45.100 0.090 0.000 0.641 119 G HN 0.860 nan 8.290 nan 0.000 0.533 120 A N -0.093 122.827 122.820 0.167 0.000 2.531 120 A HA 0.497 4.817 4.320 0.001 0.000 0.236 120 A C 0.305 178.051 177.584 0.269 0.000 1.062 120 A CA 0.268 52.471 52.037 0.277 0.000 0.760 120 A CB 0.130 19.323 19.000 0.323 0.000 0.995 120 A HN 1.329 nan 8.150 nan 0.000 0.501 121 F N 2.037 122.080 119.950 0.156 0.000 2.518 121 F HA 0.204 4.732 4.527 0.001 0.000 0.359 121 F C 0.795 176.553 175.800 -0.070 0.000 1.118 121 F CA 0.173 58.124 58.000 -0.083 0.000 1.287 121 F CB 0.497 39.312 39.000 -0.309 0.000 1.132 121 F HN 0.666 nan 8.300 nan 0.000 0.587 122 N N 5.313 123.573 118.700 -0.733 0.000 2.437 122 N HA 0.052 4.792 4.740 0.001 0.000 0.243 122 N C -0.629 174.651 175.510 -0.384 0.000 1.041 122 N CA -0.328 52.519 53.050 -0.339 0.000 0.940 122 N CB 0.031 38.327 38.487 -0.318 0.000 1.133 122 N HN 0.667 nan 8.380 nan 0.000 0.506 123 W N 1.892 123.294 121.300 0.170 0.000 3.316 123 W HA 0.119 4.780 4.660 0.001 0.000 0.327 123 W C 2.010 178.665 176.519 0.227 0.000 1.232 123 W CA -0.229 57.221 57.345 0.175 0.000 1.805 123 W CB 0.154 29.539 29.460 -0.125 0.000 1.090 123 W HN 0.649 nan 8.180 nan 0.000 0.654 124 S N 0.012 115.855 115.700 0.239 0.000 2.399 124 S HA -0.246 4.224 4.470 0.001 0.000 0.231 124 S C 1.881 176.364 174.600 -0.196 0.000 1.022 124 S CA 1.031 59.168 58.200 -0.105 0.000 0.983 124 S CB -0.329 62.511 63.200 -0.601 0.000 0.803 124 S HN 0.070 nan 8.310 nan 0.000 0.480 125 M N 0.581 120.130 119.600 -0.084 0.000 2.108 125 M HA -0.030 4.450 4.480 0.001 0.000 0.261 125 M C 2.002 178.275 176.300 -0.046 0.000 1.066 125 M CA 1.452 56.672 55.300 -0.132 0.000 1.107 125 M CB -1.688 30.790 32.600 -0.204 0.000 1.356 125 M HN 0.391 nan 8.290 nan 0.000 0.406 126 Y N 0.346 120.727 120.300 0.136 0.000 2.220 126 Y HA -0.076 4.475 4.550 0.001 0.000 0.291 126 Y C 2.767 178.793 175.900 0.210 0.000 1.129 126 Y CA 1.408 59.635 58.100 0.212 0.000 1.161 126 Y CB -0.894 37.769 38.460 0.339 0.000 0.997 126 Y HN 0.235 nan 8.280 nan 0.000 0.522 127 S N -0.119 115.807 115.700 0.377 0.000 2.368 127 S HA -0.251 4.219 4.470 0.001 0.000 0.225 127 S C 1.889 176.662 174.600 0.288 0.000 1.030 127 S CA 1.489 59.899 58.200 0.350 0.000 0.999 127 S CB -0.394 63.100 63.200 0.491 0.000 0.844 127 S HN 0.518 nan 8.310 nan 0.000 0.459 128 Q N 0.017 119.911 119.800 0.156 0.000 2.084 128 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 128 Q C 2.115 178.183 176.000 0.113 0.000 0.978 128 Q CA 1.227 57.089 55.803 0.098 0.000 0.844 128 Q CB -0.201 28.463 28.738 -0.123 0.000 0.898 128 Q HN 0.612 nan 8.270 nan 0.000 0.426 129 H N -0.545 118.541 119.070 0.025 0.000 2.428 129 H HA 0.006 4.563 4.556 0.001 0.000 0.296 129 H C 1.920 177.282 175.328 0.058 0.000 1.062 129 H CA 1.149 57.206 56.048 0.015 0.000 1.350 129 H CB 0.317 30.054 29.762 -0.040 0.000 1.403 129 H HN 0.303 nan 8.280 nan 0.000 0.533 130 A N 0.245 123.183 122.820 0.198 0.000 1.877 130 A HA -0.169 4.152 4.320 0.001 0.000 0.216 130 A C 2.803 180.444 177.584 0.096 0.000 1.186 130 A CA 1.420 53.546 52.037 0.149 0.000 0.620 130 A CB -1.087 18.017 19.000 0.172 0.000 0.822 130 A HN 0.540 nan 8.150 nan 0.000 0.443 131 C N -1.335 118.033 119.300 0.113 0.000 2.429 131 C HA -0.068 4.393 4.460 0.001 0.000 0.277 131 C C 2.496 177.506 174.990 0.034 0.000 1.262 131 C CA 1.004 60.076 59.018 0.090 0.000 1.733 131 C CB -1.506 26.318 27.740 0.141 0.000 2.010 131 C HN 0.609 nan 8.230 nan 0.000 0.483 132 L N 0.932 122.147 121.223 -0.014 0.000 1.970 132 L HA -0.134 4.207 4.340 0.001 0.000 0.212 132 L C 2.308 179.131 176.870 -0.079 0.000 1.071 132 L CA 1.910 56.697 54.840 -0.090 0.000 0.751 132 L CB -0.757 41.147 42.059 -0.259 0.000 0.889 132 L HN 0.317 nan 8.230 nan 0.000 0.432 133 I N -0.977 119.545 120.570 -0.080 0.000 2.226 133 I HA -0.309 3.862 4.170 0.001 0.000 0.245 133 I C 2.312 178.424 176.117 -0.009 0.000 1.100 133 I CA 1.382 62.658 61.300 -0.040 0.000 1.374 133 I CB -0.415 37.581 38.000 -0.005 0.000 1.057 133 I HN 0.361 nan 8.210 nan 0.000 0.413 134 E N 0.684 120.891 120.200 0.013 0.000 2.204 134 E HA -0.103 4.248 4.350 0.001 0.000 0.195 134 E C 1.353 177.963 176.600 0.017 0.000 0.990 134 E CA 0.667 57.082 56.400 0.026 0.000 0.821 134 E CB -0.149 29.578 29.700 0.044 0.000 0.750 134 E HN 0.619 nan 8.360 nan 0.000 0.477 135 G N 1.551 110.356 108.800 0.008 0.000 2.295 135 G HA2 -0.327 3.633 3.960 0.001 0.000 0.287 135 G HA3 -0.327 3.633 3.960 0.001 0.000 0.287 135 G C 0.430 175.335 174.900 0.008 0.000 1.055 135 G CA 0.840 45.943 45.100 0.004 0.000 0.922 135 G HN 0.266 nan 8.290 nan 0.000 0.503 136 K N -0.726 119.681 120.400 0.012 0.000 2.402 136 K HA 0.431 4.751 4.320 0.001 0.000 0.204 136 K C 1.795 178.400 176.600 0.008 0.000 1.056 136 K CA 0.186 56.478 56.287 0.008 0.000 1.069 136 K CB 0.872 33.376 32.500 0.006 0.000 0.888 136 K HN 1.256 nan 8.250 nan 0.000 0.546 137 G N 2.374 111.182 108.800 0.013 0.000 2.143 137 G HA2 -0.318 3.642 3.960 0.001 0.000 0.249 137 G HA3 -0.318 3.642 3.960 0.001 0.000 0.249 137 G C -0.204 174.708 174.900 0.020 0.000 0.981 137 G CA 0.194 45.303 45.100 0.015 0.000 0.665 137 G HN 0.420 nan 8.290 nan 0.000 0.528 138 E N 0.682 120.898 120.200 0.026 0.000 2.344 138 E HA 0.389 4.739 4.350 0.001 0.000 0.270 138 E C 1.479 178.111 176.600 0.054 0.000 1.021 138 E CA -0.240 56.177 56.400 0.028 0.000 0.887 138 E CB 0.266 29.984 29.700 0.030 0.000 0.997 138 E HN 0.676 nan 8.360 nan 0.000 0.429 139 C N 5.636 124.949 119.300 0.022 0.000 2.652 139 C HA 0.213 4.673 4.460 0.001 0.000 0.412 139 C C 1.843 176.857 174.990 0.040 0.000 1.294 139 C CA -0.743 58.284 59.018 0.016 0.000 2.127 139 C CB -0.391 27.292 27.740 -0.095 0.000 2.691 139 C HN 1.052 nan 8.230 nan 0.000 0.615 140 W N 1.672 123.006 121.300 0.056 0.000 2.425 140 W HA -0.024 4.636 4.660 0.001 0.000 0.277 140 W C 1.393 177.968 176.519 0.095 0.000 1.231 140 W CA 1.090 58.487 57.345 0.087 0.000 1.248 140 W CB -1.093 28.433 29.460 0.109 0.000 1.117 140 W HN 0.774 nan 8.180 nan 0.000 0.568 141 Q N 1.254 120.659 119.800 -0.659 0.000 2.119 141 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 141 Q C 1.703 177.578 176.000 -0.209 0.000 0.972 141 Q CA 2.147 57.593 55.803 -0.595 0.000 0.847 141 Q CB -0.500 27.773 28.738 -0.774 0.000 0.903 141 Q HN 0.113 nan 8.270 nan 0.000 0.433 142 D N 0.122 120.434 120.400 -0.147 0.000 2.117 142 D HA -0.143 4.497 4.640 0.001 0.000 0.198 142 D C 1.662 177.961 176.300 -0.002 0.000 0.982 142 D CA 1.053 55.011 54.000 -0.069 0.000 0.828 142 D CB -0.095 40.671 40.800 -0.057 0.000 0.967 142 D HN 0.045 nan 8.370 nan 0.000 0.464 143 K N 1.426 121.859 120.400 0.055 0.000 2.020 143 K HA -0.175 4.146 4.320 0.001 0.000 0.212 143 K C 1.773 178.466 176.600 0.154 0.000 1.050 143 K CA 1.544 57.900 56.287 0.115 0.000 0.929 143 K CB -0.231 32.382 32.500 0.189 0.000 0.714 143 K HN 0.128 nan 8.250 nan 0.000 0.443 144 E N -0.217 120.113 120.200 0.216 0.000 2.077 144 E HA -0.167 4.184 4.350 0.001 0.000 0.193 144 E C 2.329 178.987 176.600 0.096 0.000 0.989 144 E CA 0.855 57.422 56.400 0.278 0.000 0.800 144 E CB -0.129 29.785 29.700 0.356 0.000 0.746 144 E HN 0.264 nan 8.360 nan 0.000 0.452 145 R N 0.894 121.402 120.500 0.013 0.000 2.083 145 R HA -0.216 4.124 4.340 0.001 0.000 0.237 145 R C 2.481 178.774 176.300 -0.012 0.000 1.137 145 R CA 1.860 57.937 56.100 -0.039 0.000 0.951 145 R CB -0.124 30.139 30.300 -0.061 0.000 0.851 145 R HN 0.188 nan 8.270 nan 0.000 0.434 146 Q N 0.234 120.041 119.800 0.012 0.000 2.079 146 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 146 Q C 2.072 178.093 176.000 0.036 0.000 0.974 146 Q CA 1.272 57.082 55.803 0.012 0.000 0.840 146 Q CB -0.079 28.661 28.738 0.004 0.000 0.898 146 Q HN 0.238 nan 8.270 nan 0.000 0.430 147 L N 1.058 122.330 121.223 0.081 0.000 2.017 147 L HA -0.153 4.187 4.340 0.001 0.000 0.208 147 L C 2.210 179.150 176.870 0.116 0.000 1.073 147 L CA 1.855 56.765 54.840 0.117 0.000 0.745 147 L CB -0.493 41.695 42.059 0.216 0.000 0.894 147 L HN 0.143 nan 8.230 nan 0.000 0.432 148 R N -0.728 119.826 120.500 0.090 0.000 2.120 148 R HA -0.103 4.237 4.340 0.001 0.000 0.234 148 R C 2.145 178.450 176.300 0.008 0.000 1.123 148 R CA 1.190 57.301 56.100 0.019 0.000 0.975 148 R CB -0.514 29.707 30.300 -0.132 0.000 0.866 148 R HN 0.546 nan 8.270 nan 0.000 0.446 149 A N 0.834 123.656 122.820 0.003 0.000 1.930 149 A HA -0.072 4.249 4.320 0.001 0.000 0.215 149 A C 1.925 179.515 177.584 0.010 0.000 1.176 149 A CA 0.819 52.854 52.037 -0.003 0.000 0.632 149 A CB -0.082 18.912 19.000 -0.011 0.000 0.819 149 A HN 0.177 nan 8.150 nan 0.000 0.445 150 R N -0.668 119.846 120.500 0.022 0.000 2.246 150 R HA 0.122 4.463 4.340 0.001 0.000 0.199 150 R C -0.245 176.074 176.300 0.031 0.000 0.984 150 R CA 0.101 56.219 56.100 0.029 0.000 1.015 150 R CB 0.011 30.333 30.300 0.036 0.000 0.930 150 R HN 0.271 nan 8.270 nan 0.000 0.475 151 V N 3.293 123.228 119.914 0.036 0.000 2.403 151 V HA -0.019 4.101 4.120 0.001 0.000 0.265 151 V C 0.917 177.025 176.094 0.024 0.000 1.034 151 V CA 0.468 62.787 62.300 0.031 0.000 1.036 151 V CB 0.871 32.726 31.823 0.053 0.000 1.032 151 V HN 0.125 nan 8.190 nan 0.000 0.478 152 K N 4.626 125.036 120.400 0.016 0.000 2.137 152 K HA 0.098 4.418 4.320 0.001 0.000 0.202 152 K C 0.831 177.437 176.600 0.010 0.000 1.052 152 K CA 0.924 57.219 56.287 0.013 0.000 0.961 152 K CB 0.108 32.615 32.500 0.012 0.000 0.741 152 K HN 0.789 nan 8.250 nan 0.000 0.452 153 R N -0.874 119.631 120.500 0.007 0.000 2.643 153 R HA 0.485 4.825 4.340 0.001 0.000 0.269 153 R C -1.374 174.926 176.300 -0.000 0.000 1.037 153 R CA -0.694 55.408 56.100 0.004 0.000 0.894 153 R CB 1.331 31.631 30.300 -0.001 0.000 1.238 153 R HN -0.255 nan 8.270 nan 0.000 0.459 154 V N 3.924 123.839 119.914 0.001 0.000 2.378 154 V HA 0.455 4.575 4.120 0.001 0.000 0.288 154 V C -0.213 175.873 176.094 -0.013 0.000 1.016 154 V CA -0.651 61.646 62.300 -0.004 0.000 0.840 154 V CB 1.347 33.176 31.823 0.009 0.000 0.994 154 V HN 0.549 nan 8.190 nan 0.000 0.431 155 L N 6.187 127.396 121.223 -0.023 0.000 2.354 155 L HA 0.609 4.949 4.340 0.001 0.000 0.269 155 L C -2.553 174.294 176.870 -0.038 0.000 1.005 155 L CA -2.166 52.658 54.840 -0.028 0.000 0.819 155 L CB 2.656 44.700 42.059 -0.025 0.000 1.311 155 L HN 0.362 nan 8.230 nan 0.000 0.423 156 P HA 0.255 nan 4.420 nan 0.000 0.269 156 P C -0.948 176.332 177.300 -0.032 0.000 1.209 156 P CA 0.171 63.234 63.100 -0.061 0.000 0.776 156 P CB 0.913 32.568 31.700 -0.076 0.000 0.876 157 I N 1.171 121.739 120.570 -0.004 0.000 2.842 157 I HA 0.407 4.577 4.170 0.001 0.000 0.297 157 I C -1.999 174.186 176.117 0.114 0.000 1.380 157 I CA -0.613 60.700 61.300 0.022 0.000 1.018 157 I CB 2.561 40.553 38.000 -0.014 0.000 1.311 157 I HN 0.204 nan 8.210 nan 0.000 0.439 158 D N 5.171 125.611 120.400 0.067 0.000 2.478 158 D HA 0.220 4.860 4.640 0.001 0.000 0.240 158 D C 0.511 176.763 176.300 -0.081 0.000 1.364 158 D CA -0.387 53.639 54.000 0.043 0.000 0.987 158 D CB 1.915 42.820 40.800 0.174 0.000 1.328 158 D HN 0.344 nan 8.370 nan 0.000 0.584 159 V N 2.310 122.100 119.914 -0.207 0.000 2.913 159 V HA -0.083 4.037 4.120 0.001 0.000 0.260 159 V C 1.516 177.589 176.094 -0.034 0.000 1.098 159 V CA 1.137 63.340 62.300 -0.161 0.000 1.121 159 V CB -0.761 30.916 31.823 -0.244 0.000 0.714 159 V HN 0.537 nan 8.190 nan 0.000 0.487 160 H N 0.132 119.217 119.070 0.025 0.000 2.559 160 H HA 0.204 4.760 4.556 0.001 0.000 0.273 160 H C 0.658 175.933 175.328 -0.089 0.000 1.000 160 H CA 0.595 56.681 56.048 0.064 0.000 1.195 160 H CB 0.043 29.796 29.762 -0.015 0.000 1.368 160 H HN 0.537 nan 8.280 nan 0.000 0.592 161 Q N 0.682 120.422 119.800 -0.100 0.000 2.257 161 Q HA 0.150 4.490 4.340 0.001 0.000 0.255 161 Q C -1.683 173.997 176.000 -0.533 0.000 0.920 161 Q CA -2.097 53.560 55.803 -0.242 0.000 0.927 161 Q CB 1.472 30.153 28.738 -0.094 0.000 1.229 161 Q HN 0.075 nan 8.270 nan 0.000 0.433 162 P HA -0.182 nan 4.420 nan 0.000 0.217 162 P C -0.228 176.954 177.300 -0.196 0.000 1.151 162 P CA 1.545 64.370 63.100 -0.459 0.000 0.849 162 P CB 0.381 31.959 31.700 -0.203 0.000 0.787 163 Q N -1.381 118.333 119.800 -0.143 0.000 2.506 163 Q HA 0.179 4.520 4.340 0.001 0.000 0.242 163 Q C -1.922 174.037 176.000 -0.068 0.000 1.060 163 Q CA -1.851 53.908 55.803 -0.074 0.000 0.826 163 Q CB 1.195 29.904 28.738 -0.048 0.000 1.169 163 Q HN 0.119 nan 8.270 nan 0.000 0.521 164 P HA -0.169 nan 4.420 nan 0.000 0.216 164 P C 0.677 177.962 177.300 -0.026 0.000 1.150 164 P CA 1.153 64.227 63.100 -0.043 0.000 0.837 164 P CB 0.343 32.024 31.700 -0.031 0.000 0.786 165 L N -2.579 118.629 121.223 -0.024 0.000 2.591 165 L HA 0.250 4.591 4.340 0.001 0.000 0.228 165 L C 1.226 178.085 176.870 -0.018 0.000 1.133 165 L CA 0.179 55.007 54.840 -0.020 0.000 0.880 165 L CB -0.930 41.118 42.059 -0.019 0.000 1.033 165 L HN 0.124 nan 8.230 nan 0.000 0.450 166 G N -0.356 108.431 108.800 -0.021 0.000 2.681 166 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 166 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 166 G C 0.524 175.413 174.900 -0.018 0.000 1.353 166 G CA -0.160 44.929 45.100 -0.019 0.000 0.872 166 G HN 0.158 nan 8.290 nan 0.000 0.557 167 A N -0.674 122.137 122.820 -0.015 0.000 1.835 167 A HA 0.525 4.845 4.320 0.001 0.000 0.213 167 A C 2.109 179.687 177.584 -0.011 0.000 1.210 167 A CA 2.401 54.430 52.037 -0.013 0.000 0.605 167 A CB -0.596 18.398 19.000 -0.011 0.000 0.860 167 A HN 2.426 nan 8.150 nan 0.000 0.447 168 G N 0.867 109.661 108.800 -0.010 0.000 4.662 168 G HA2 0.444 4.405 3.960 0.001 0.000 0.328 168 G HA3 0.444 4.405 3.960 0.001 0.000 0.328 168 G C 0.055 174.950 174.900 -0.008 0.000 1.451 168 G CA 0.473 45.569 45.100 -0.008 0.000 1.154 168 G HN 0.630 nan 8.290 nan 0.000 0.547 169 S N 1.074 116.769 115.700 -0.009 0.000 2.580 169 S HA 0.354 4.824 4.470 0.001 0.000 0.274 169 S C -1.238 173.358 174.600 -0.007 0.000 1.329 169 S CA -0.957 57.237 58.200 -0.010 0.000 1.036 169 S CB 1.914 65.107 63.200 -0.012 0.000 0.919 169 S HN 0.086 nan 8.310 nan 0.000 0.515 170 P HA 0.139 nan 4.420 nan 0.000 0.228 170 P C 0.169 177.467 177.300 -0.003 0.000 1.151 170 P CA 0.739 63.836 63.100 -0.004 0.000 0.770 170 P CB -0.228 31.469 31.700 -0.005 0.000 0.786 171 A N 1.043 123.860 122.820 -0.005 0.000 2.409 171 A HA 0.405 4.725 4.320 0.001 0.000 0.262 171 A C -2.238 175.346 177.584 0.001 0.000 1.113 171 A CA -1.235 50.799 52.037 -0.004 0.000 0.790 171 A CB -0.604 18.390 19.000 -0.010 0.000 1.046 171 A HN 0.017 nan 8.150 nan 0.000 0.496 172 P HA 0.400 nan 4.420 nan 0.000 0.271 172 P C -0.946 176.362 177.300 0.012 0.000 1.226 172 P CA 0.323 63.431 63.100 0.013 0.000 0.765 172 P CB 0.464 32.177 31.700 0.022 0.000 0.835 173 L N 4.899 126.128 121.223 0.011 0.000 2.388 173 L HA 0.572 4.913 4.340 0.001 0.000 0.264 173 L C -2.049 174.829 176.870 0.013 0.000 0.998 173 L CA -2.007 52.839 54.840 0.010 0.000 0.817 173 L CB 1.871 43.932 42.059 0.003 0.000 1.338 173 L HN 0.275 nan 8.230 nan 0.000 0.414 174 P HA 0.468 nan 4.420 nan 0.000 0.281 174 P C -0.855 176.462 177.300 0.027 0.000 1.249 174 P CA -0.539 62.570 63.100 0.015 0.000 0.810 174 P CB 0.979 32.686 31.700 0.012 0.000 1.008 175 A N 1.148 123.981 122.820 0.023 0.000 2.386 175 A HA 0.123 4.444 4.320 0.001 0.000 0.248 175 A C 0.905 178.527 177.584 0.063 0.000 1.082 175 A CA -0.257 51.798 52.037 0.030 0.000 0.789 175 A CB -0.057 18.940 19.000 -0.005 0.000 1.025 175 A HN 0.601 nan 8.150 nan 0.000 0.490 176 D N 0.224 120.692 120.400 0.113 0.000 2.317 176 D HA 0.270 4.910 4.640 0.001 0.000 0.211 176 D C 0.547 176.968 176.300 0.201 0.000 0.966 176 D CA 1.756 55.874 54.000 0.197 0.000 0.876 176 D CB 0.160 41.161 40.800 0.336 0.000 0.927 176 D HN 0.738 nan 8.370 nan 0.000 0.519 177 A N -0.038 122.815 122.820 0.055 0.000 2.599 177 A HA 0.597 4.918 4.320 0.001 0.000 0.294 177 A C -1.642 175.882 177.584 -0.100 0.000 1.055 177 A CA -0.667 51.371 52.037 0.001 0.000 0.683 177 A CB 0.894 19.856 19.000 -0.063 0.000 1.278 177 A HN 0.032 nan 8.150 nan 0.000 0.412 178 L N 0.897 122.094 121.223 -0.043 0.000 2.354 178 L HA 0.815 5.156 4.340 0.001 0.000 0.269 178 L C -0.841 175.978 176.870 -0.085 0.000 1.005 178 L CA -1.179 53.618 54.840 -0.070 0.000 0.819 178 L CB 2.094 44.137 42.059 -0.027 0.000 1.311 178 L HN 0.486 nan 8.230 nan 0.000 0.423 179 V N 0.863 120.715 119.914 -0.103 0.000 2.735 179 V HA 0.653 4.773 4.120 0.001 0.000 0.310 179 V C -0.551 175.476 176.094 -0.111 0.000 1.061 179 V CA -0.442 61.798 62.300 -0.101 0.000 0.913 179 V CB 2.066 33.837 31.823 -0.088 0.000 1.005 179 V HN 0.774 nan 8.190 nan 0.000 0.428 180 S N 2.787 118.416 115.700 -0.120 0.000 2.649 180 S HA 0.789 5.260 4.470 0.001 0.000 0.274 180 S C -0.951 173.578 174.600 -0.119 0.000 1.176 180 S CA 0.079 58.213 58.200 -0.111 0.000 0.988 180 S CB 1.354 64.489 63.200 -0.109 0.000 1.071 180 S HN 1.351 nan 8.310 nan 0.000 0.478 181 A N 3.353 126.137 122.820 -0.060 0.000 2.311 181 A HA 0.784 5.105 4.320 0.001 0.000 0.306 181 A C -0.099 177.592 177.584 0.178 0.000 1.189 181 A CA -0.549 51.483 52.037 -0.009 0.000 0.791 181 A CB -0.356 18.763 19.000 0.199 0.000 1.172 181 A HN 1.471 nan 8.150 nan 0.000 0.481 182 F N 0.292 120.246 119.950 0.007 0.000 3.084 182 F HA -0.303 4.225 4.527 0.001 0.000 0.286 182 F C 1.561 177.389 175.800 0.047 0.000 0.855 182 F CA 0.906 58.930 58.000 0.041 0.000 1.091 182 F CB -1.832 37.221 39.000 0.088 0.000 1.177 182 F HN 0.698 nan 8.300 nan 0.000 0.542 183 C N -0.045 119.321 119.300 0.111 0.000 3.082 183 C HA 0.140 4.600 4.460 0.001 0.000 0.281 183 C C 2.620 177.635 174.990 0.042 0.000 1.450 183 C CA 0.910 59.952 59.018 0.041 0.000 1.688 183 C CB -1.108 26.603 27.740 -0.048 0.000 2.049 183 C HN 0.484 nan 8.230 nan 0.000 0.641 184 L N 2.207 123.425 121.223 -0.008 0.000 1.991 184 L HA -0.190 4.151 4.340 0.001 0.000 0.221 184 L C 2.886 179.871 176.870 0.192 0.000 1.079 184 L CA 2.671 57.471 54.840 -0.067 0.000 0.778 184 L CB -1.325 40.514 42.059 -0.366 0.000 0.893 184 L HN 0.627 nan 8.230 nan 0.000 0.437 185 E N 1.058 121.526 120.200 0.446 0.000 2.204 185 E HA -0.204 4.147 4.350 0.001 0.000 0.195 185 E C 1.862 178.670 176.600 0.348 0.000 0.990 185 E CA 1.499 58.203 56.400 0.507 0.000 0.821 185 E CB -0.182 29.769 29.700 0.418 0.000 0.750 185 E HN 0.466 nan 8.360 nan 0.000 0.477 186 A N 1.335 124.343 122.820 0.314 0.000 2.208 186 A HA 0.121 4.442 4.320 0.001 0.000 0.209 186 A C 2.060 179.887 177.584 0.405 0.000 1.161 186 A CA 0.840 53.110 52.037 0.387 0.000 0.782 186 A CB -0.064 19.169 19.000 0.389 0.000 0.816 186 A HN 0.283 nan 8.150 nan 0.000 0.477 187 V N -4.336 115.729 119.914 0.251 0.000 3.477 187 V HA 0.360 4.481 4.120 0.001 0.000 0.297 187 V C 0.175 176.452 176.094 0.305 0.000 1.433 187 V CA 0.078 62.500 62.300 0.203 0.000 1.052 187 V CB -0.045 31.717 31.823 -0.102 0.000 0.895 187 V HN 0.136 nan 8.190 nan 0.000 0.438 188 S N 3.124 118.999 115.700 0.292 0.000 2.449 188 S HA 0.563 5.033 4.470 0.001 0.000 0.310 188 S C -1.763 172.964 174.600 0.212 0.000 1.096 188 S CA -0.735 57.634 58.200 0.282 0.000 1.095 188 S CB 2.061 65.457 63.200 0.325 0.000 1.007 188 S HN 0.340 nan 8.310 nan 0.000 0.474 189 P HA 0.018 nan 4.420 nan 0.000 0.222 189 P C -0.276 177.083 177.300 0.099 0.000 1.153 189 P CA 1.068 64.232 63.100 0.107 0.000 0.798 189 P CB -0.158 31.578 31.700 0.059 0.000 0.796 190 D N -3.348 117.117 120.400 0.108 0.000 2.692 190 D HA 0.082 4.723 4.640 0.001 0.000 0.290 190 D C 0.817 177.178 176.300 0.102 0.000 1.281 190 D CA -0.867 53.181 54.000 0.080 0.000 0.804 190 D CB 0.038 40.870 40.800 0.054 0.000 1.331 190 D HN -0.272 nan 8.370 nan 0.000 0.432 191 L N -0.092 121.161 121.223 0.049 0.000 2.042 191 L HA -0.179 4.162 4.340 0.001 0.000 0.210 191 L C 2.266 179.213 176.870 0.129 0.000 1.076 191 L CA 2.189 57.053 54.840 0.040 0.000 0.749 191 L CB -0.505 41.538 42.059 -0.027 0.000 0.893 191 L HN 0.706 nan 8.230 nan 0.000 0.432 192 A N -1.496 121.376 122.820 0.087 0.000 1.898 192 A HA -0.225 4.095 4.320 0.001 0.000 0.216 192 A C 2.477 180.113 177.584 0.087 0.000 1.181 192 A CA 1.858 53.940 52.037 0.075 0.000 0.620 192 A CB -0.673 18.353 19.000 0.044 0.000 0.819 192 A HN 0.440 nan 8.150 nan 0.000 0.442 193 S N -1.474 114.287 115.700 0.103 0.000 2.382 193 S HA -0.173 4.298 4.470 0.001 0.000 0.228 193 S C 1.759 176.444 174.600 0.142 0.000 1.027 193 S CA 1.579 59.845 58.200 0.109 0.000 0.991 193 S CB -0.554 62.709 63.200 0.105 0.000 0.823 193 S HN 0.578 nan 8.310 nan 0.000 0.469 194 F N 2.106 122.076 119.950 0.033 0.000 2.102 194 F HA -0.115 4.413 4.527 0.001 0.000 0.298 194 F C 2.466 178.252 175.800 -0.024 0.000 1.105 194 F CA 2.167 60.179 58.000 0.019 0.000 1.239 194 F CB -0.618 38.393 39.000 0.017 0.000 0.991 194 F HN 0.281 nan 8.300 nan 0.000 0.474 195 Q N 0.731 120.651 119.800 0.199 0.000 2.124 195 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 195 Q C 2.252 178.185 176.000 -0.113 0.000 0.977 195 Q CA 1.793 57.637 55.803 0.067 0.000 0.850 195 Q CB -0.251 28.543 28.738 0.094 0.000 0.901 195 Q HN 0.393 nan 8.270 nan 0.000 0.429 196 R N -0.477 119.934 120.500 -0.148 0.000 2.066 196 R HA -0.010 4.330 4.340 0.001 0.000 0.232 196 R C 2.332 178.219 176.300 -0.689 0.000 1.131 196 R CA 1.045 56.922 56.100 -0.371 0.000 0.955 196 R CB -0.624 29.530 30.300 -0.243 0.000 0.851 196 R HN 0.347 nan 8.270 nan 0.000 0.432 197 A N 1.589 124.181 122.820 -0.380 0.000 1.927 197 A HA -0.218 4.102 4.320 0.001 0.000 0.220 197 A C 2.105 179.511 177.584 -0.297 0.000 1.185 197 A CA 1.468 53.340 52.037 -0.275 0.000 0.639 197 A CB -0.589 18.277 19.000 -0.223 0.000 0.820 197 A HN 0.252 nan 8.150 nan 0.000 0.451 198 L N -0.031 120.981 121.223 -0.352 0.000 2.083 198 L HA -0.141 4.199 4.340 0.001 0.000 0.209 198 L C 1.611 178.412 176.870 -0.114 0.000 1.083 198 L CA 2.481 57.173 54.840 -0.247 0.000 0.752 198 L CB -0.738 41.163 42.059 -0.264 0.000 0.899 198 L HN 0.344 nan 8.230 nan 0.000 0.433 199 D N -1.083 119.214 120.400 -0.172 0.000 2.117 199 D HA -0.203 4.437 4.640 0.001 0.000 0.197 199 D C 2.010 178.296 176.300 -0.025 0.000 0.987 199 D CA 1.833 55.770 54.000 -0.105 0.000 0.829 199 D CB -0.295 40.416 40.800 -0.148 0.000 0.961 199 D HN 0.587 nan 8.370 nan 0.000 0.460 200 H N 0.396 119.448 119.070 -0.030 0.000 2.321 200 H HA -0.056 4.500 4.556 0.001 0.000 0.300 200 H C 2.361 177.668 175.328 -0.035 0.000 1.087 200 H CA 1.157 57.186 56.048 -0.032 0.000 1.319 200 H CB -0.134 29.604 29.762 -0.041 0.000 1.379 200 H HN 0.243 nan 8.280 nan 0.000 0.501 201 I N -1.170 119.441 120.570 0.068 0.000 2.676 201 I HA -0.081 4.089 4.170 0.001 0.000 0.259 201 I C 1.641 177.786 176.117 0.047 0.000 1.194 201 I CA 1.123 62.439 61.300 0.027 0.000 1.473 201 I CB -0.173 37.812 38.000 -0.025 0.000 1.096 201 I HN 0.012 nan 8.210 nan 0.000 0.443 202 T N 1.379 115.974 114.554 0.068 0.000 2.915 202 T HA -0.132 4.218 4.350 0.001 0.000 0.269 202 T C 1.946 176.654 174.700 0.013 0.000 1.071 202 T CA 2.072 64.219 62.100 0.079 0.000 1.132 202 T CB -0.556 68.344 68.868 0.053 0.000 0.878 202 T HN 0.719 nan 8.240 nan 0.000 0.479 203 T N 0.933 115.498 114.554 0.019 0.000 2.962 203 T HA 0.070 4.421 4.350 0.001 0.000 0.270 203 T C 1.780 176.482 174.700 0.003 0.000 1.088 203 T CA 0.606 62.709 62.100 0.006 0.000 1.127 203 T CB -0.598 68.282 68.868 0.020 0.000 0.883 203 T HN 0.365 nan 8.240 nan 0.000 0.493 204 L N -0.292 120.937 121.223 0.011 0.000 2.554 204 L HA 0.366 4.706 4.340 0.001 0.000 0.226 204 L C 0.650 177.526 176.870 0.009 0.000 1.137 204 L CA -0.134 54.709 54.840 0.006 0.000 0.863 204 L CB -0.317 41.743 42.059 0.001 0.000 0.985 204 L HN 0.259 nan 8.230 nan 0.000 0.451 205 L N 0.929 122.160 121.223 0.013 0.000 2.296 205 L HA 0.330 4.671 4.340 0.001 0.000 0.286 205 L C 0.468 177.336 176.870 -0.003 0.000 1.023 205 L CA -0.407 54.445 54.840 0.020 0.000 0.812 205 L CB 1.020 43.114 42.059 0.057 0.000 1.223 205 L HN 0.063 nan 8.230 nan 0.000 0.421 206 R N 5.954 126.461 120.500 0.011 0.000 2.640 206 R HA 0.181 4.522 4.340 0.001 0.000 0.270 206 R C -2.315 173.970 176.300 -0.025 0.000 1.024 206 R CA -0.991 55.110 56.100 0.002 0.000 1.085 206 R CB 0.279 30.596 30.300 0.028 0.000 0.963 206 R HN 0.467 nan 8.270 nan 0.000 0.426 207 P HA 0.032 nan 4.420 nan 0.000 0.265 207 P C 0.253 177.518 177.300 -0.058 0.000 1.193 207 P CA 1.091 64.151 63.100 -0.067 0.000 0.765 207 P CB 0.695 32.362 31.700 -0.055 0.000 0.823 208 G N 1.735 110.480 108.800 -0.092 0.000 2.225 208 G HA2 -0.182 3.778 3.960 0.001 0.000 0.254 208 G HA3 -0.182 3.778 3.960 0.001 0.000 0.254 208 G C 0.683 175.475 174.900 -0.180 0.000 0.988 208 G CA -0.109 44.927 45.100 -0.106 0.000 0.625 208 G HN 0.887 nan 8.290 nan 0.000 0.527 209 G N -0.532 108.206 108.800 -0.104 0.000 2.716 209 G HA2 0.469 4.430 3.960 0.001 0.000 0.251 209 G HA3 0.469 4.430 3.960 0.001 0.000 0.251 209 G C -0.298 174.516 174.900 -0.143 0.000 1.224 209 G CA -0.048 45.025 45.100 -0.045 0.000 0.891 209 G HN 0.505 nan 8.290 nan 0.000 0.561 210 H N -0.781 118.410 119.070 0.200 0.000 2.572 210 H HA 0.403 4.959 4.556 0.001 0.000 0.359 210 H C -0.967 174.454 175.328 0.156 0.000 1.134 210 H CA -0.574 55.621 56.048 0.245 0.000 1.187 210 H CB 2.251 32.176 29.762 0.273 0.000 1.597 210 H HN 0.309 nan 8.280 nan 0.000 0.524 211 L N 3.900 125.274 121.223 0.251 0.000 2.325 211 L HA 0.348 4.688 4.340 0.001 0.000 0.281 211 L C -1.302 175.544 176.870 -0.039 0.000 1.004 211 L CA -0.445 54.415 54.840 0.033 0.000 0.823 211 L CB 0.900 42.859 42.059 -0.165 0.000 1.236 211 L HN 0.463 nan 8.230 nan 0.000 0.415 212 L N 6.331 127.478 121.223 -0.127 0.000 2.262 212 L HA 0.460 4.800 4.340 0.001 0.000 0.288 212 L C -0.889 175.808 176.870 -0.289 0.000 1.035 212 L CA -0.601 54.075 54.840 -0.274 0.000 0.820 212 L CB 1.432 43.351 42.059 -0.234 0.000 1.204 212 L HN 0.530 nan 8.230 nan 0.000 0.424 213 L N 5.979 126.978 121.223 -0.374 0.000 2.325 213 L HA 0.623 4.964 4.340 0.001 0.000 0.281 213 L C -0.564 176.092 176.870 -0.357 0.000 1.004 213 L CA -0.011 54.684 54.840 -0.243 0.000 0.823 213 L CB 1.384 43.399 42.059 -0.073 0.000 1.236 213 L HN 0.364 nan 8.230 nan 0.000 0.415 214 I N 4.193 124.497 120.570 -0.442 0.000 2.530 214 I HA 0.906 5.077 4.170 0.001 0.000 0.297 214 I C 0.365 175.718 176.117 -1.273 0.000 1.011 214 I CA -0.646 60.223 61.300 -0.719 0.000 1.107 214 I CB 1.930 39.743 38.000 -0.311 0.000 1.285 214 I HN 0.713 nan 8.210 nan 0.000 0.436 215 G N 2.765 110.392 108.800 -1.955 0.000 2.576 215 G HA2 0.648 4.609 3.960 0.001 0.000 0.290 215 G HA3 0.648 4.609 3.960 0.001 0.000 0.290 215 G C -1.736 172.704 174.900 -0.766 0.000 1.442 215 G CA -0.632 43.553 45.100 -1.525 0.000 0.792 215 G HN 0.792 nan 8.290 nan 0.000 0.491 216 A N -0.310 122.489 122.820 -0.035 0.000 2.388 216 A HA 0.722 5.042 4.320 0.001 0.000 0.257 216 A C -0.128 177.607 177.584 0.252 0.000 1.095 216 A CA -0.164 52.005 52.037 0.220 0.000 0.791 216 A CB 0.327 19.483 19.000 0.260 0.000 1.029 216 A HN 0.676 nan 8.150 nan 0.000 0.489 217 L N 2.078 123.414 121.223 0.188 0.000 2.296 217 L HA 0.377 4.717 4.340 0.001 0.000 0.286 217 L C -0.037 176.864 176.870 0.051 0.000 1.023 217 L CA -0.409 54.514 54.840 0.138 0.000 0.812 217 L CB 1.192 43.325 42.059 0.123 0.000 1.223 217 L HN 0.874 nan 8.230 nan 0.000 0.421 218 E N 0.856 121.070 120.200 0.022 0.000 2.513 218 E HA -0.240 4.111 4.350 0.001 0.000 0.257 218 E C -0.136 176.464 176.600 0.001 0.000 1.098 218 E CA 0.804 57.205 56.400 0.001 0.000 0.752 218 E CB -1.083 28.610 29.700 -0.011 0.000 1.324 218 E HN 0.781 nan 8.360 nan 0.000 0.403 219 E N 0.174 120.385 120.200 0.018 0.000 2.204 219 E HA 0.427 4.777 4.350 0.001 0.000 0.276 219 E C 0.814 177.441 176.600 0.046 0.000 0.974 219 E CA 0.386 56.781 56.400 -0.008 0.000 0.815 219 E CB 0.919 30.620 29.700 0.003 0.000 1.119 219 E HN 0.073 nan 8.360 nan 0.000 0.393 220 S N 3.952 119.677 115.700 0.041 0.000 2.589 220 S HA 0.221 4.692 4.470 0.001 0.000 0.235 220 S C -0.181 174.610 174.600 0.319 0.000 1.051 220 S CA -0.734 57.573 58.200 0.178 0.000 0.978 220 S CB 0.105 63.439 63.200 0.223 0.000 0.929 220 S HN 0.631 nan 8.310 nan 0.000 0.523 221 W N 0.333 121.724 121.300 0.151 0.000 3.153 221 W HA 0.666 5.327 4.660 0.001 0.000 0.316 221 W C -2.064 174.611 176.519 0.258 0.000 1.255 221 W CA -1.617 55.820 57.345 0.153 0.000 1.192 221 W CB 0.172 29.667 29.460 0.059 0.000 1.400 221 W HN 0.185 nan 8.180 nan 0.000 0.568 222 Y N -0.050 120.438 120.300 0.313 0.000 2.624 222 Y HA 0.782 5.333 4.550 0.001 0.000 0.334 222 Y C -1.897 174.198 175.900 0.325 0.000 1.155 222 Y CA -1.739 56.476 58.100 0.193 0.000 1.046 222 Y CB 1.259 39.748 38.460 0.049 0.000 1.316 222 Y HN 0.381 nan 8.280 nan 0.000 0.457 223 L N 2.707 124.084 121.223 0.256 0.000 2.331 223 L HA 0.903 5.244 4.340 0.001 0.000 0.275 223 L C -0.340 176.557 176.870 0.046 0.000 1.022 223 L CA -1.235 53.650 54.840 0.075 0.000 0.812 223 L CB 2.110 44.266 42.059 0.162 0.000 1.257 223 L HN 0.922 nan 8.230 nan 0.000 0.435 224 A N 2.180 124.931 122.820 -0.114 0.000 3.082 224 A HA 0.662 4.982 4.320 0.001 0.000 0.328 224 A C 0.442 177.910 177.584 -0.194 0.000 1.089 224 A CA 0.120 52.037 52.037 -0.200 0.000 0.802 224 A CB 0.260 18.887 19.000 -0.623 0.000 1.138 224 A HN 1.001 nan 8.150 nan 0.000 0.474 225 G N 1.173 109.919 108.800 -0.090 0.000 2.557 225 G HA2 -0.289 3.671 3.960 0.001 0.000 0.292 225 G HA3 -0.289 3.671 3.960 0.001 0.000 0.292 225 G C 0.732 175.602 174.900 -0.050 0.000 1.162 225 G CA 0.448 45.513 45.100 -0.060 0.000 0.964 225 G HN 0.525 nan 8.290 nan 0.000 0.541 226 E N 1.822 121.996 120.200 -0.044 0.000 2.481 226 E HA 0.355 4.706 4.350 0.001 0.000 0.195 226 E C 1.399 177.969 176.600 -0.050 0.000 1.047 226 E CA 0.810 57.189 56.400 -0.035 0.000 0.867 226 E CB 0.092 29.783 29.700 -0.016 0.000 0.858 226 E HN 0.890 nan 8.360 nan 0.000 0.513 227 A N 1.724 124.498 122.820 -0.075 0.000 2.301 227 A HA 0.380 4.701 4.320 0.001 0.000 0.298 227 A C 0.186 177.680 177.584 -0.149 0.000 1.185 227 A CA -0.417 51.558 52.037 -0.104 0.000 0.830 227 A CB 0.675 19.616 19.000 -0.099 0.000 1.112 227 A HN -0.100 nan 8.150 nan 0.000 0.508 228 R N 3.735 124.146 120.500 -0.148 0.000 2.320 228 R HA 0.377 4.717 4.340 0.001 0.000 0.319 228 R C -1.450 174.738 176.300 -0.188 0.000 0.969 228 R CA -0.496 55.518 56.100 -0.143 0.000 0.857 228 R CB 0.462 30.695 30.300 -0.112 0.000 1.160 228 R HN 0.625 nan 8.270 nan 0.000 0.491 229 L N 2.775 123.812 121.223 -0.309 0.000 2.343 229 L HA 0.467 4.807 4.340 0.001 0.000 0.275 229 L C 0.720 177.575 176.870 -0.025 0.000 1.056 229 L CA -0.405 54.240 54.840 -0.326 0.000 0.804 229 L CB 1.470 43.107 42.059 -0.703 0.000 1.203 229 L HN 0.456 nan 8.230 nan 0.000 0.440 230 T N 1.914 116.508 114.554 0.066 0.000 2.875 230 T HA 0.647 4.997 4.350 0.001 0.000 0.284 230 T C -0.130 174.721 174.700 0.251 0.000 0.995 230 T CA -0.317 61.886 62.100 0.171 0.000 1.060 230 T CB 1.746 70.689 68.868 0.126 0.000 0.967 230 T HN 0.300 nan 8.240 nan 0.000 0.476 231 V N 2.782 122.855 119.914 0.264 0.000 2.709 231 V HA 0.462 4.582 4.120 0.001 0.000 0.308 231 V C -0.147 176.062 176.094 0.192 0.000 1.062 231 V CA -1.016 61.445 62.300 0.268 0.000 0.901 231 V CB 2.065 34.063 31.823 0.290 0.000 1.003 231 V HN 0.689 nan 8.190 nan 0.000 0.425 232 V N 6.589 126.607 119.914 0.174 0.000 2.455 232 V HA 0.447 4.568 4.120 0.001 0.000 0.273 232 V C -2.218 173.908 176.094 0.054 0.000 1.045 232 V CA -1.756 60.606 62.300 0.103 0.000 0.976 232 V CB 1.561 33.437 31.823 0.089 0.000 0.993 232 V HN 0.840 nan 8.190 nan 0.000 0.475 233 P HA 0.245 nan 4.420 nan 0.000 0.275 233 P C -0.725 176.537 177.300 -0.064 0.000 1.276 233 P CA 0.155 63.258 63.100 0.004 0.000 0.782 233 P CB 0.748 32.457 31.700 0.016 0.000 0.851 234 V N 1.330 121.184 119.914 -0.100 0.000 2.715 234 V HA 0.823 4.943 4.120 0.001 0.000 0.310 234 V C 0.114 176.113 176.094 -0.158 0.000 1.054 234 V CA -0.930 61.245 62.300 -0.208 0.000 0.928 234 V CB 1.816 33.376 31.823 -0.437 0.000 1.007 234 V HN 0.508 nan 8.190 nan 0.000 0.437 235 S N 1.491 117.085 115.700 -0.178 0.000 2.687 235 S HA 0.404 4.874 4.470 0.001 0.000 0.283 235 S C 0.860 175.345 174.600 -0.191 0.000 1.170 235 S CA 0.246 58.366 58.200 -0.134 0.000 1.008 235 S CB 1.515 64.654 63.200 -0.100 0.000 1.026 235 S HN 1.019 nan 8.310 nan 0.000 0.541 236 E N 0.376 120.498 120.200 -0.130 0.000 2.118 236 E HA -0.205 4.145 4.350 0.001 0.000 0.195 236 E C 1.307 177.819 176.600 -0.146 0.000 0.992 236 E CA 1.397 57.714 56.400 -0.139 0.000 0.804 236 E CB -0.048 29.631 29.700 -0.034 0.000 0.741 236 E HN 0.698 nan 8.360 nan 0.000 0.458 237 E N 0.520 120.655 120.200 -0.109 0.000 2.107 237 E HA -0.151 4.199 4.350 0.001 0.000 0.191 237 E C 1.922 178.452 176.600 -0.117 0.000 0.982 237 E CA 0.825 57.171 56.400 -0.091 0.000 0.809 237 E CB -0.106 29.556 29.700 -0.063 0.000 0.756 237 E HN 0.424 nan 8.360 nan 0.000 0.459 238 E N 0.459 120.566 120.200 -0.155 0.000 2.051 238 E HA -0.116 4.234 4.350 0.001 0.000 0.192 238 E C 2.224 178.690 176.600 -0.222 0.000 0.991 238 E CA 1.053 57.344 56.400 -0.182 0.000 0.799 238 E CB 0.044 29.610 29.700 -0.223 0.000 0.748 238 E HN -0.016 nan 8.360 nan 0.000 0.449 239 V N 1.201 120.919 119.914 -0.327 0.000 2.287 239 V HA -0.312 3.809 4.120 0.001 0.000 0.248 239 V C 2.437 178.416 176.094 -0.192 0.000 1.053 239 V CA 2.107 64.187 62.300 -0.368 0.000 1.027 239 V CB -0.534 30.830 31.823 -0.764 0.000 0.646 239 V HN 0.237 nan 8.190 nan 0.000 0.447 240 R N 0.113 120.514 120.500 -0.164 0.000 2.094 240 R HA -0.237 4.104 4.340 0.001 0.000 0.239 240 R C 2.326 178.596 176.300 -0.049 0.000 1.137 240 R CA 2.315 58.362 56.100 -0.089 0.000 0.943 240 R CB -0.286 29.973 30.300 -0.067 0.000 0.850 240 R HN 0.659 nan 8.270 nan 0.000 0.433 241 E N -0.199 119.970 120.200 -0.050 0.000 2.110 241 E HA -0.186 4.164 4.350 0.001 0.000 0.193 241 E C 1.950 178.554 176.600 0.006 0.000 0.988 241 E CA 1.120 57.507 56.400 -0.023 0.000 0.804 241 E CB -0.129 29.552 29.700 -0.032 0.000 0.745 241 E HN 0.483 nan 8.360 nan 0.000 0.458 242 A N 1.282 124.113 122.820 0.018 0.000 1.877 242 A HA -0.163 4.158 4.320 0.001 0.000 0.216 242 A C 2.211 179.848 177.584 0.087 0.000 1.186 242 A CA 1.093 53.181 52.037 0.085 0.000 0.620 242 A CB -0.652 18.479 19.000 0.217 0.000 0.822 242 A HN 0.127 nan 8.150 nan 0.000 0.443 243 L N -0.562 120.695 121.223 0.057 0.000 2.046 243 L HA -0.172 4.169 4.340 0.001 0.000 0.208 243 L C 2.528 179.506 176.870 0.180 0.000 1.077 243 L CA 1.122 56.016 54.840 0.090 0.000 0.747 243 L CB -0.701 41.332 42.059 -0.044 0.000 0.896 243 L HN 0.237 nan 8.230 nan 0.000 0.432 244 V N -0.203 119.762 119.914 0.086 0.000 2.287 244 V HA -0.297 3.824 4.120 0.001 0.000 0.248 244 V C 2.639 178.763 176.094 0.050 0.000 1.053 244 V CA 1.760 64.097 62.300 0.061 0.000 1.027 244 V CB -0.638 31.199 31.823 0.022 0.000 0.646 244 V HN 0.405 nan 8.190 nan 0.000 0.447 245 R N -0.145 120.382 120.500 0.046 0.000 2.159 245 R HA -0.105 4.235 4.340 0.001 0.000 0.237 245 R C 2.153 178.469 176.300 0.027 0.000 1.131 245 R CA 1.536 57.653 56.100 0.029 0.000 0.982 245 R CB -0.268 30.050 30.300 0.029 0.000 0.868 245 R HN 0.450 nan 8.270 nan 0.000 0.453 246 S N -1.120 114.622 115.700 0.070 0.000 2.575 246 S HA 0.138 4.609 4.470 0.001 0.000 0.215 246 S C 0.900 175.452 174.600 -0.081 0.000 0.966 246 S CA 0.596 58.826 58.200 0.050 0.000 0.911 246 S CB 1.230 64.541 63.200 0.184 0.000 0.780 246 S HN 0.636 nan 8.310 nan 0.000 0.514 247 G N 0.683 109.443 108.800 -0.068 0.000 2.131 247 G HA2 -0.229 3.732 3.960 0.001 0.000 0.201 247 G HA3 -0.229 3.732 3.960 0.001 0.000 0.201 247 G C -0.299 174.455 174.900 -0.243 0.000 1.000 247 G CA -0.522 44.478 45.100 -0.165 0.000 0.680 247 G HN 0.458 nan 8.290 nan 0.000 0.514 248 Y N 0.121 120.396 120.300 -0.042 0.000 2.352 248 Y HA 0.585 5.135 4.550 0.001 0.000 0.326 248 Y C 0.764 176.628 175.900 -0.060 0.000 1.166 248 Y CA -0.648 57.421 58.100 -0.051 0.000 1.182 248 Y CB 1.300 39.734 38.460 -0.043 0.000 1.216 248 Y HN 0.075 nan 8.280 nan 0.000 0.474 249 K N 2.620 123.074 120.400 0.090 0.000 2.253 249 K HA 0.400 4.721 4.320 0.001 0.000 0.277 249 K C -1.359 175.225 176.600 -0.026 0.000 1.053 249 K CA -0.455 55.836 56.287 0.005 0.000 0.892 249 K CB 0.624 33.098 32.500 -0.043 0.000 1.102 249 K HN 0.541 nan 8.250 nan 0.000 0.469 250 V N 6.924 126.815 119.914 -0.039 0.000 2.403 250 V HA 0.030 4.150 4.120 0.001 0.000 0.265 250 V C 1.410 177.410 176.094 -0.157 0.000 1.034 250 V CA -0.101 62.151 62.300 -0.079 0.000 1.036 250 V CB 0.396 32.191 31.823 -0.046 0.000 1.032 250 V HN 0.772 nan 8.190 nan 0.000 0.478 251 R N 2.503 122.816 120.500 -0.311 0.000 2.119 251 R HA 0.141 4.482 4.340 0.001 0.000 0.222 251 R C 0.250 176.365 176.300 -0.308 0.000 1.088 251 R CA 0.513 56.298 56.100 -0.525 0.000 0.984 251 R CB 0.038 29.540 30.300 -1.330 0.000 0.884 251 R HN 0.803 nan 8.270 nan 0.000 0.447 252 D N -1.120 119.220 120.400 -0.099 0.000 2.769 252 D HA 0.324 4.965 4.640 0.001 0.000 0.219 252 D C -2.062 174.348 176.300 0.183 0.000 1.245 252 D CA -0.543 53.527 54.000 0.116 0.000 0.801 252 D CB 1.259 42.252 40.800 0.322 0.000 1.598 252 D HN -0.164 nan 8.370 nan 0.000 0.485 253 L N 3.028 124.368 121.223 0.194 0.000 2.596 253 L HA 0.587 4.928 4.340 0.001 0.000 0.265 253 L C -1.535 175.499 176.870 0.274 0.000 0.962 253 L CA -0.119 54.855 54.840 0.224 0.000 0.891 253 L CB 1.375 43.503 42.059 0.114 0.000 1.248 253 L HN 0.516 nan 8.230 nan 0.000 0.410 254 R N 2.566 123.315 120.500 0.415 0.000 2.854 254 R HA 0.880 5.220 4.340 0.001 0.000 0.271 254 R C -0.914 175.714 176.300 0.547 0.000 0.996 254 R CA -0.987 55.383 56.100 0.449 0.000 0.961 254 R CB 2.206 32.800 30.300 0.489 0.000 1.182 254 R HN 0.499 nan 8.270 nan 0.000 0.479 255 T N 1.298 116.101 114.554 0.415 0.000 2.841 255 T HA 0.263 4.613 4.350 0.001 0.000 0.283 255 T C -1.639 173.076 174.700 0.026 0.000 1.000 255 T CA -0.549 61.688 62.100 0.228 0.000 0.977 255 T CB 0.876 69.812 68.868 0.113 0.000 0.979 255 T HN 0.436 nan 8.240 nan 0.000 0.446 256 Y N 3.903 123.836 120.300 -0.611 0.000 2.331 256 Y HA 0.613 5.164 4.550 0.001 0.000 0.338 256 Y C -0.624 174.998 175.900 -0.462 0.000 0.976 256 Y CA -1.135 56.429 58.100 -0.893 0.000 1.137 256 Y CB 0.471 37.718 38.460 -2.022 0.000 1.172 256 Y HN 0.572 nan 8.280 nan 0.000 0.478 257 I N 7.724 127.861 120.570 -0.722 0.000 2.396 257 I HA 0.106 4.277 4.170 0.001 0.000 0.289 257 I C -0.020 175.649 176.117 -0.748 0.000 1.056 257 I CA -0.439 60.539 61.300 -0.537 0.000 1.365 257 I CB 0.956 38.750 38.000 -0.342 0.000 1.407 257 I HN 0.670 nan 8.210 nan 0.000 0.509 258 M N 10.961 130.311 119.600 -0.416 0.000 2.251 258 M HA 0.226 4.706 4.480 0.001 0.000 0.346 258 M C -2.200 173.942 176.300 -0.265 0.000 1.499 258 M CA -1.410 53.718 55.300 -0.286 0.000 1.128 258 M CB 0.045 32.566 32.600 -0.131 0.000 1.809 258 M HN 0.223 nan 8.290 nan 0.000 0.464 259 P HA 0.187 nan 4.420 nan 0.000 0.274 259 P C -0.292 176.905 177.300 -0.172 0.000 1.246 259 P CA -0.166 62.820 63.100 -0.191 0.000 0.795 259 P CB 0.519 32.142 31.700 -0.128 0.000 1.006 260 A N 1.851 124.623 122.820 -0.080 0.000 1.908 260 A HA -0.250 4.071 4.320 0.001 0.000 0.218 260 A C 2.007 179.570 177.584 -0.036 0.000 1.181 260 A CA 2.303 54.312 52.037 -0.046 0.000 0.627 260 A CB -2.061 16.938 19.000 -0.003 0.000 0.818 260 A HN 0.845 nan 8.150 nan 0.000 0.445 261 H N -1.436 117.615 119.070 -0.031 0.000 2.521 261 H HA 0.174 4.730 4.556 0.001 0.000 0.286 261 H C 1.137 176.447 175.328 -0.030 0.000 1.034 261 H CA 1.391 57.424 56.048 -0.026 0.000 1.278 261 H CB -0.327 29.423 29.762 -0.020 0.000 1.386 261 H HN 0.379 nan 8.280 nan 0.000 0.567 262 L N 0.436 121.384 121.223 -0.460 0.000 2.700 262 L HA 0.198 4.538 4.340 0.001 0.000 0.234 262 L C 0.012 176.770 176.870 -0.187 0.000 1.156 262 L CA -0.005 54.639 54.840 -0.327 0.000 0.946 262 L CB 0.160 41.990 42.059 -0.381 0.000 1.216 262 L HN 0.319 nan 8.230 nan 0.000 0.493 263 Q N 0.725 120.442 119.800 -0.138 0.000 2.456 263 Q HA 0.128 4.468 4.340 0.001 0.000 0.234 263 Q C 0.729 176.691 176.000 -0.063 0.000 1.061 263 Q CA -0.142 55.600 55.803 -0.101 0.000 0.896 263 Q CB 0.806 29.495 28.738 -0.082 0.000 1.233 263 Q HN 0.158 nan 8.270 nan 0.000 0.506 264 T N -2.079 112.435 114.554 -0.067 0.000 3.132 264 T HA 0.329 4.680 4.350 0.001 0.000 0.274 264 T C 1.206 175.909 174.700 0.005 0.000 1.011 264 T CA 0.203 62.283 62.100 -0.033 0.000 0.899 264 T CB 0.560 69.397 68.868 -0.052 0.000 1.089 264 T HN 0.726 nan 8.240 nan 0.000 0.543 265 G N 1.433 110.250 108.800 0.028 0.000 2.205 265 G HA2 -0.370 3.591 3.960 0.001 0.000 0.261 265 G HA3 -0.370 3.591 3.960 0.001 0.000 0.261 265 G C 1.028 176.037 174.900 0.181 0.000 0.980 265 G CA 0.686 45.862 45.100 0.126 0.000 0.632 265 G HN 1.333 nan 8.290 nan 0.000 0.533 266 V N -1.375 118.575 119.914 0.059 0.000 3.041 266 V HA 0.449 4.570 4.120 0.001 0.000 0.260 266 V C 0.586 176.675 176.094 -0.009 0.000 1.105 266 V CA 1.869 64.218 62.300 0.082 0.000 1.125 266 V CB -0.395 31.431 31.823 0.005 0.000 0.730 266 V HN 0.943 nan 8.190 nan 0.000 0.479 267 D N -0.714 119.472 120.400 -0.357 0.000 2.851 267 D HA 0.255 4.895 4.640 0.001 0.000 0.339 267 D C -0.778 174.908 176.300 -1.022 0.000 1.347 267 D CA 0.189 53.619 54.000 -0.950 0.000 0.888 267 D CB 0.119 40.677 40.800 -0.403 0.000 1.431 267 D HN 0.154 nan 8.370 nan 0.000 0.509 268 D N -0.199 119.592 120.400 -1.015 0.000 2.696 268 D HA 0.174 4.814 4.640 0.001 0.000 0.269 268 D C -0.125 176.006 176.300 -0.280 0.000 1.319 268 D CA -0.436 53.252 54.000 -0.521 0.000 0.826 268 D CB -0.125 40.432 40.800 -0.406 0.000 1.086 268 D HN 0.277 nan 8.370 nan 0.000 0.481 269 V N 1.010 120.776 119.914 -0.248 0.000 2.788 269 V HA 0.019 4.140 4.120 0.001 0.000 0.307 269 V C 0.889 176.923 176.094 -0.099 0.000 1.069 269 V CA 0.420 62.643 62.300 -0.129 0.000 1.173 269 V CB 1.143 32.907 31.823 -0.099 0.000 0.925 269 V HN 0.086 nan 8.190 nan 0.000 0.492 270 K N 4.349 124.712 120.400 -0.061 0.000 2.350 270 K HA 0.386 4.706 4.320 0.001 0.000 0.196 270 K C 0.464 177.018 176.600 -0.077 0.000 1.084 270 K CA 0.967 57.214 56.287 -0.067 0.000 0.967 270 K CB 0.948 33.418 32.500 -0.050 0.000 0.950 270 K HN 0.857 nan 8.250 nan 0.000 0.512 271 G N 0.010 108.787 108.800 -0.038 0.000 2.600 271 G HA2 0.476 4.436 3.960 0.001 0.000 0.293 271 G HA3 0.476 4.436 3.960 0.001 0.000 0.293 271 G C -1.701 173.220 174.900 0.036 0.000 1.408 271 G CA -0.491 44.582 45.100 -0.044 0.000 0.782 271 G HN -0.156 nan 8.290 nan 0.000 0.482 272 V N 0.451 120.369 119.914 0.007 0.000 2.709 272 V HA 0.682 4.803 4.120 0.001 0.000 0.308 272 V C -0.840 175.292 176.094 0.062 0.000 1.062 272 V CA -0.711 61.606 62.300 0.027 0.000 0.901 272 V CB 1.392 33.236 31.823 0.036 0.000 1.003 272 V HN 0.872 nan 8.190 nan 0.000 0.425 273 F N 3.480 123.493 119.950 0.104 0.000 2.450 273 F HA 0.848 5.375 4.527 0.001 0.000 0.332 273 F C -1.190 174.827 175.800 0.363 0.000 1.093 273 F CA -1.490 56.637 58.000 0.211 0.000 1.003 273 F CB 1.292 40.343 39.000 0.086 0.000 1.151 273 F HN 0.397 nan 8.300 nan 0.000 0.474 274 F N 3.249 123.505 119.950 0.510 0.000 2.493 274 F HA 0.807 5.335 4.527 0.001 0.000 0.329 274 F C -1.142 174.847 175.800 0.316 0.000 1.126 274 F CA -0.878 57.290 58.000 0.279 0.000 0.937 274 F CB 1.351 40.417 39.000 0.111 0.000 1.146 274 F HN 0.926 nan 8.300 nan 0.000 0.442 275 A N 5.698 128.286 122.820 -0.386 0.000 2.330 275 A HA 0.535 4.855 4.320 0.001 0.000 0.313 275 A C -2.289 175.049 177.584 -0.410 0.000 1.124 275 A CA -0.456 51.467 52.037 -0.190 0.000 0.774 275 A CB 0.560 19.566 19.000 0.010 0.000 1.198 275 A HN 0.830 nan 8.150 nan 0.000 0.465 276 W N 3.557 124.683 121.300 -0.290 0.000 2.294 276 W HA 0.684 5.344 4.660 0.001 0.000 0.314 276 W C -0.551 175.920 176.519 -0.080 0.000 1.044 276 W CA -1.271 55.967 57.345 -0.179 0.000 1.284 276 W CB 0.884 30.350 29.460 0.009 0.000 1.231 276 W HN 0.934 nan 8.180 nan 0.000 0.419 277 A N 5.241 128.170 122.820 0.180 0.000 2.374 277 A HA 0.664 4.984 4.320 0.001 0.000 0.317 277 A C -1.343 176.371 177.584 0.215 0.000 1.094 277 A CA -0.756 51.289 52.037 0.013 0.000 0.765 277 A CB 1.836 20.692 19.000 -0.240 0.000 1.268 277 A HN 0.611 nan 8.150 nan 0.000 0.438 278 Q N 1.385 121.286 119.800 0.169 0.000 2.333 278 Q HA 0.349 4.690 4.340 0.001 0.000 0.268 278 Q C -0.623 175.436 176.000 0.098 0.000 1.007 278 Q CA -0.584 55.276 55.803 0.095 0.000 0.810 278 Q CB 1.148 29.839 28.738 -0.079 0.000 1.264 278 Q HN 0.708 nan 8.270 nan 0.000 0.452 279 K N 3.137 123.541 120.400 0.007 0.000 2.447 279 K HA 0.129 4.449 4.320 0.001 0.000 0.281 279 K C -0.549 175.932 176.600 -0.197 0.000 1.031 279 K CA -0.124 55.984 56.287 -0.298 0.000 1.019 279 K CB 0.624 32.923 32.500 -0.335 0.000 0.918 279 K HN 0.471 nan 8.250 nan 0.000 0.476 280 V N 0.000 119.796 119.914 -0.197 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 280 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556