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 3p0r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKVLFVKANN RPAEQAVSVK LYEAFLASYK EAHPNDTVVE LDLYKEELPY DATA SEQUENCE VGVDXINGTF KAGKGFDLTE EEAKAVAVAD KYLNQFLEAD KVVFGFPLWN DATA SEQUENCE LTIPAVLHTY IDYLNRAGKT FKYTPEGPVG LIGDKKIALL NARGGVYSEG DATA SEQUENCE PAAEVEXAVK YVASXXGFFG ATNXETVVIE GHNQFPDKAE EIITAGLEEA DATA SEQUENCE AKVANKF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 K N 1.921 122.320 120.400 -0.001 0.000 2.307 3 K HA 0.733 5.053 4.320 0.001 0.000 0.263 3 K C -1.102 175.491 176.600 -0.012 0.000 0.973 3 K CA -0.819 55.471 56.287 0.006 0.000 0.846 3 K CB 2.148 34.643 32.500 -0.008 0.000 1.100 3 K HN 0.299 nan 8.250 nan 0.000 0.438 4 V N 4.488 124.417 119.914 0.024 0.000 2.444 4 V HA 0.342 4.462 4.120 0.001 0.000 0.294 4 V C -0.963 175.179 176.094 0.079 0.000 1.022 4 V CA -0.989 61.313 62.300 0.003 0.000 0.850 4 V CB 1.591 33.403 31.823 -0.019 0.000 0.992 4 V HN 0.559 nan 8.190 nan 0.000 0.426 5 L N 5.361 126.594 121.223 0.017 0.000 2.313 5 L HA 0.700 5.040 4.340 0.001 0.000 0.283 5 L C -1.205 175.662 176.870 -0.004 0.000 1.013 5 L CA 0.066 54.947 54.840 0.069 0.000 0.816 5 L CB 1.217 43.297 42.059 0.034 0.000 1.236 5 L HN 0.451 nan 8.230 nan 0.000 0.419 6 F N 4.779 124.702 119.950 -0.046 0.000 2.411 6 F HA 0.521 5.048 4.527 0.001 0.000 0.352 6 F C -0.093 175.716 175.800 0.015 0.000 1.123 6 F CA -0.509 57.479 58.000 -0.020 0.000 1.044 6 F CB 1.800 40.812 39.000 0.020 0.000 1.135 6 F HN 0.108 nan 8.300 nan 0.000 0.461 7 V N 4.806 124.723 119.914 0.006 0.000 2.328 7 V HA 0.321 4.441 4.120 0.001 0.000 0.278 7 V C -0.179 175.933 176.094 0.031 0.000 1.021 7 V CA -1.012 61.222 62.300 -0.110 0.000 0.838 7 V CB 1.329 32.897 31.823 -0.425 0.000 0.999 7 V HN 0.587 nan 8.190 nan 0.000 0.447 8 K N 3.805 124.175 120.400 -0.050 0.000 2.235 8 K HA 0.762 5.082 4.320 0.001 0.000 0.266 8 K C -0.212 176.305 176.600 -0.139 0.000 0.980 8 K CA -0.516 55.621 56.287 -0.250 0.000 0.849 8 K CB 1.555 33.731 32.500 -0.539 0.000 1.098 8 K HN 0.732 nan 8.250 nan 0.000 0.445 9 A N 4.784 127.555 122.820 -0.082 0.000 3.248 9 A HA 0.312 4.632 4.320 0.001 0.000 0.315 9 A C -0.910 176.721 177.584 0.079 0.000 0.974 9 A CA -0.550 51.484 52.037 -0.006 0.000 0.939 9 A CB -0.093 18.876 19.000 -0.052 0.000 1.061 9 A HN 0.690 nan 8.150 nan 0.000 0.481 10 N N 1.050 119.844 118.700 0.158 0.000 3.063 10 N HA 0.018 4.759 4.740 0.001 0.000 0.242 10 N C -0.848 174.647 175.510 -0.025 0.000 1.146 10 N CA -0.187 52.905 53.050 0.070 0.000 0.974 10 N CB 1.052 39.519 38.487 -0.034 0.000 1.584 10 N HN 0.312 nan 8.380 nan 0.000 0.636 11 N N 1.918 120.471 118.700 -0.245 0.000 2.235 11 N HA 0.109 4.850 4.740 0.001 0.000 0.209 11 N C -0.104 175.330 175.510 -0.127 0.000 1.122 11 N CA -0.058 52.860 53.050 -0.221 0.000 0.845 11 N CB 0.172 38.438 38.487 -0.367 0.000 1.004 11 N HN 0.390 nan 8.380 nan 0.000 0.499 12 R N 1.079 121.552 120.500 -0.044 0.000 2.679 12 R HA 0.288 4.629 4.340 0.001 0.000 0.269 12 R C -2.143 174.163 176.300 0.009 0.000 1.076 12 R CA -1.315 54.786 56.100 0.001 0.000 1.160 12 R CB -0.058 30.286 30.300 0.073 0.000 1.054 12 R HN 0.188 nan 8.270 nan 0.000 0.507 13 P HA 0.036 nan 4.420 nan 0.000 0.275 13 P C -0.180 177.138 177.300 0.030 0.000 1.228 13 P CA -0.025 63.084 63.100 0.016 0.000 0.786 13 P CB 0.944 32.650 31.700 0.011 0.000 0.927 14 A N 2.453 125.293 122.820 0.033 0.000 1.986 14 A HA -0.249 4.071 4.320 0.001 0.000 0.220 14 A C 2.138 179.742 177.584 0.034 0.000 1.171 14 A CA 2.042 54.103 52.037 0.041 0.000 0.640 14 A CB -1.268 17.760 19.000 0.047 0.000 0.811 14 A HN 0.712 nan 8.150 nan 0.000 0.451 15 E N -0.528 119.689 120.200 0.028 0.000 2.153 15 E HA -0.231 4.119 4.350 0.001 0.000 0.194 15 E C 1.899 178.515 176.600 0.027 0.000 0.988 15 E CA 1.504 57.918 56.400 0.024 0.000 0.811 15 E CB -0.117 29.594 29.700 0.019 0.000 0.746 15 E HN 0.785 nan 8.360 nan 0.000 0.466 16 Q N -0.823 118.997 119.800 0.033 0.000 2.350 16 Q HA 0.276 4.616 4.340 0.001 0.000 0.225 16 Q C -0.348 175.692 176.000 0.066 0.000 0.878 16 Q CA 0.260 56.089 55.803 0.043 0.000 0.935 16 Q CB 1.405 30.164 28.738 0.035 0.000 1.099 16 Q HN 0.149 nan 8.270 nan 0.000 0.527 17 A N 0.622 123.483 122.820 0.069 0.000 2.293 17 A HA 0.354 4.675 4.320 0.001 0.000 0.312 17 A C 0.812 178.432 177.584 0.061 0.000 1.309 17 A CA -0.388 51.708 52.037 0.098 0.000 0.839 17 A CB 0.823 19.893 19.000 0.117 0.000 1.155 17 A HN 0.048 nan 8.150 nan 0.000 0.501 18 V N 2.636 122.575 119.914 0.042 0.000 2.490 18 V HA -0.243 3.878 4.120 0.001 0.000 0.250 18 V C 2.745 178.836 176.094 -0.005 0.000 1.061 18 V CA 2.798 65.073 62.300 -0.042 0.000 1.064 18 V CB -0.642 31.036 31.823 -0.243 0.000 0.670 18 V HN 1.041 nan 8.190 nan 0.000 0.461 19 S N -0.398 115.319 115.700 0.029 0.000 2.402 19 S HA -0.137 4.333 4.470 0.001 0.000 0.229 19 S C 1.892 176.510 174.600 0.029 0.000 1.021 19 S CA 1.510 59.707 58.200 -0.005 0.000 0.974 19 S CB -0.414 62.757 63.200 -0.048 0.000 0.800 19 S HN 0.350 nan 8.310 nan 0.000 0.484 20 V N 2.197 122.138 119.914 0.045 0.000 2.379 20 V HA -0.068 4.052 4.120 0.001 0.000 0.245 20 V C 2.725 178.895 176.094 0.127 0.000 1.044 20 V CA 1.930 64.273 62.300 0.072 0.000 1.036 20 V CB -0.749 31.099 31.823 0.041 0.000 0.664 20 V HN 0.509 nan 8.190 nan 0.000 0.453 21 K N -0.141 120.307 120.400 0.079 0.000 2.074 21 K HA -0.246 4.075 4.320 0.001 0.000 0.209 21 K C 2.144 178.799 176.600 0.091 0.000 1.048 21 K CA 1.782 58.112 56.287 0.071 0.000 0.926 21 K CB -0.264 32.252 32.500 0.027 0.000 0.713 21 K HN 0.322 nan 8.250 nan 0.000 0.444 22 L N 0.553 121.824 121.223 0.079 0.000 1.994 22 L HA -0.202 4.138 4.340 0.001 0.000 0.208 22 L C 2.140 179.108 176.870 0.163 0.000 1.071 22 L CA 1.846 56.738 54.840 0.087 0.000 0.745 22 L CB -1.044 41.030 42.059 0.026 0.000 0.892 22 L HN 0.300 nan 8.230 nan 0.000 0.431 23 Y N 0.693 121.020 120.300 0.044 0.000 2.114 23 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 23 Y C 2.384 178.382 175.900 0.164 0.000 1.165 23 Y CA 2.400 60.562 58.100 0.104 0.000 1.148 23 Y CB -0.243 38.261 38.460 0.074 0.000 0.972 23 Y HN 0.431 nan 8.280 nan 0.000 0.504 24 E N -0.115 120.238 120.200 0.254 0.000 2.106 24 E HA -0.164 4.187 4.350 0.001 0.000 0.192 24 E C 2.348 178.981 176.600 0.055 0.000 0.984 24 E CA 0.855 57.329 56.400 0.124 0.000 0.806 24 E CB -0.300 29.490 29.700 0.150 0.000 0.750 24 E HN 0.600 nan 8.360 nan 0.000 0.458 25 A N 0.798 123.674 122.820 0.093 0.000 1.929 25 A HA -0.138 4.182 4.320 0.001 0.000 0.216 25 A C 1.912 179.556 177.584 0.101 0.000 1.176 25 A CA 0.740 52.822 52.037 0.074 0.000 0.628 25 A CB -0.561 18.483 19.000 0.073 0.000 0.816 25 A HN 0.279 nan 8.150 nan 0.000 0.444 26 F N 0.091 120.047 119.950 0.010 0.000 2.146 26 F HA -0.104 4.423 4.527 0.000 0.000 0.298 26 F C 1.865 177.737 175.800 0.120 0.000 1.096 26 F CA 1.546 59.583 58.000 0.061 0.000 1.275 26 F CB -0.194 38.829 39.000 0.039 0.000 1.008 26 F HN 0.222 nan 8.300 nan 0.000 0.480 27 L N 0.866 122.214 121.223 0.208 0.000 1.989 27 L HA -0.109 4.231 4.340 0.001 0.000 0.211 27 L C 2.451 179.267 176.870 -0.090 0.000 1.071 27 L CA 2.286 57.016 54.840 -0.184 0.000 0.749 27 L CB -1.485 40.185 42.059 -0.647 0.000 0.890 27 L HN 0.135 nan 8.230 nan 0.000 0.431 28 A N -1.605 121.180 122.820 -0.059 0.000 1.902 28 A HA -0.236 4.084 4.320 0.001 0.000 0.217 28 A C 2.539 180.105 177.584 -0.031 0.000 1.181 28 A CA 2.083 54.096 52.037 -0.040 0.000 0.623 28 A CB -1.189 17.795 19.000 -0.026 0.000 0.818 28 A HN 0.573 nan 8.150 nan 0.000 0.443 29 S N -2.140 113.534 115.700 -0.044 0.000 2.368 29 S HA -0.181 4.290 4.470 0.001 0.000 0.224 29 S C 1.892 176.445 174.600 -0.079 0.000 1.029 29 S CA 1.488 59.635 58.200 -0.089 0.000 0.988 29 S CB -0.552 62.563 63.200 -0.143 0.000 0.838 29 S HN 0.630 nan 8.310 nan 0.000 0.462 30 Y N 1.861 122.096 120.300 -0.108 0.000 2.128 30 Y HA -0.104 4.447 4.550 0.000 0.000 0.284 30 Y C 2.217 178.201 175.900 0.139 0.000 1.154 30 Y CA 2.089 60.238 58.100 0.082 0.000 1.149 30 Y CB -0.207 38.396 38.460 0.237 0.000 0.976 30 Y HN 0.229 nan 8.280 nan 0.000 0.505 31 K N -0.212 120.275 120.400 0.146 0.000 2.097 31 K HA -0.195 4.125 4.320 0.001 0.000 0.205 31 K C 2.186 178.756 176.600 -0.049 0.000 1.050 31 K CA 1.316 57.644 56.287 0.069 0.000 0.938 31 K CB -0.183 32.339 32.500 0.036 0.000 0.718 31 K HN 0.322 nan 8.250 nan 0.000 0.442 32 E N 1.019 121.168 120.200 -0.086 0.000 2.072 32 E HA -0.164 4.187 4.350 0.001 0.000 0.191 32 E C 1.863 178.340 176.600 -0.205 0.000 0.985 32 E CA 1.259 57.588 56.400 -0.118 0.000 0.801 32 E CB 0.033 29.671 29.700 -0.104 0.000 0.750 32 E HN 0.268 nan 8.360 nan 0.000 0.452 33 A N 0.284 122.907 122.820 -0.329 0.000 1.930 33 A HA -0.125 4.195 4.320 0.001 0.000 0.217 33 A C 0.539 177.645 177.584 -0.797 0.000 1.175 33 A CA 1.301 52.971 52.037 -0.613 0.000 0.627 33 A CB -0.369 18.136 19.000 -0.824 0.000 0.815 33 A HN 0.336 nan 8.150 nan 0.000 0.443 34 H N -1.536 117.331 119.070 -0.339 0.000 2.439 34 H HA 0.257 4.813 4.556 0.000 0.000 0.230 34 H C -2.187 173.063 175.328 -0.130 0.000 1.420 34 H CA -1.416 54.464 56.048 -0.280 0.000 1.305 34 H CB 0.466 29.932 29.762 -0.494 0.000 1.667 34 H HN 0.284 nan 8.280 nan 0.000 0.515 35 P HA -0.110 nan 4.420 nan 0.000 0.225 35 P C 0.546 177.867 177.300 0.035 0.000 1.148 35 P CA 0.888 63.992 63.100 0.007 0.000 0.779 35 P CB 0.573 32.259 31.700 -0.022 0.000 0.780 36 N N -0.345 118.379 118.700 0.041 0.000 2.422 36 N HA -0.011 4.729 4.740 0.001 0.000 0.181 36 N C 0.227 175.778 175.510 0.068 0.000 1.080 36 N CA 0.536 53.612 53.050 0.043 0.000 0.893 36 N CB -0.418 38.087 38.487 0.030 0.000 0.973 36 N HN 0.163 nan 8.380 nan 0.000 0.456 37 D N 0.767 121.233 120.400 0.111 0.000 2.399 37 D HA 0.064 4.704 4.640 0.001 0.000 0.241 37 D C 0.049 176.429 176.300 0.133 0.000 1.133 37 D CA 0.575 54.662 54.000 0.144 0.000 0.890 37 D CB 0.629 41.588 40.800 0.265 0.000 1.201 37 D HN -0.094 nan 8.370 nan 0.000 0.432 38 T N 1.488 116.104 114.554 0.103 0.000 2.739 38 T HA 0.297 4.647 4.350 0.001 0.000 0.298 38 T C 0.081 174.843 174.700 0.103 0.000 0.929 38 T CA -0.564 61.586 62.100 0.083 0.000 1.014 38 T CB 0.329 69.230 68.868 0.055 0.000 0.914 38 T HN -0.023 nan 8.240 nan 0.000 0.509 39 V N 4.964 124.945 119.914 0.110 0.000 2.407 39 V HA 0.410 4.530 4.120 0.001 0.000 0.278 39 V C 0.134 176.276 176.094 0.079 0.000 1.037 39 V CA -0.631 61.738 62.300 0.116 0.000 0.900 39 V CB 1.510 33.384 31.823 0.084 0.000 0.983 39 V HN 0.614 nan 8.190 nan 0.000 0.459 40 V N 4.692 124.674 119.914 0.112 0.000 2.555 40 V HA 0.440 4.560 4.120 0.001 0.000 0.302 40 V C -0.119 176.062 176.094 0.145 0.000 1.038 40 V CA -0.773 61.587 62.300 0.101 0.000 0.887 40 V CB 2.042 33.922 31.823 0.096 0.000 0.991 40 V HN 0.894 nan 8.190 nan 0.000 0.434 41 E N 3.172 123.444 120.200 0.121 0.000 2.175 41 E HA 0.483 4.834 4.350 0.001 0.000 0.278 41 E C -1.179 175.505 176.600 0.141 0.000 0.969 41 E CA -0.773 55.731 56.400 0.173 0.000 0.796 41 E CB 2.268 32.062 29.700 0.157 0.000 1.104 41 E HN 0.411 nan 8.360 nan 0.000 0.395 42 L N 3.831 125.134 121.223 0.133 0.000 2.295 42 L HA 0.281 4.621 4.340 0.001 0.000 0.281 42 L C -1.013 175.870 176.870 0.022 0.000 1.018 42 L CA -0.460 54.428 54.840 0.079 0.000 0.841 42 L CB 1.045 43.136 42.059 0.054 0.000 1.218 42 L HN 0.334 nan 8.230 nan 0.000 0.424 43 D N 4.462 124.884 120.400 0.036 0.000 2.396 43 D HA 0.163 4.804 4.640 0.001 0.000 0.225 43 D C 1.050 177.341 176.300 -0.015 0.000 1.121 43 D CA -0.102 53.905 54.000 0.011 0.000 0.853 43 D CB 0.979 41.809 40.800 0.049 0.000 1.043 43 D HN 0.642 nan 8.370 nan 0.000 0.500 44 L N 3.370 124.526 121.223 -0.113 0.000 2.265 44 L HA -0.167 4.174 4.340 0.001 0.000 0.215 44 L C 1.340 178.064 176.870 -0.244 0.000 1.117 44 L CA 0.732 55.433 54.840 -0.232 0.000 0.782 44 L CB -0.314 41.520 42.059 -0.374 0.000 0.914 44 L HN 0.511 nan 8.230 nan 0.000 0.441 45 Y N 0.017 120.296 120.300 -0.036 0.000 2.583 45 Y HA -0.092 4.458 4.550 0.001 0.000 0.293 45 Y C 2.063 177.969 175.900 0.011 0.000 1.157 45 Y CA 0.761 58.858 58.100 -0.005 0.000 1.315 45 Y CB -0.162 38.304 38.460 0.009 0.000 1.021 45 Y HN 0.075 nan 8.280 nan 0.000 0.536 46 K N -0.291 120.181 120.400 0.120 0.000 2.374 46 K HA 0.048 4.368 4.320 0.001 0.000 0.196 46 K C 0.084 176.734 176.600 0.084 0.000 1.023 46 K CA 0.148 56.493 56.287 0.097 0.000 1.103 46 K CB 0.424 32.977 32.500 0.088 0.000 0.848 46 K HN 0.067 nan 8.250 nan 0.000 0.528 47 E N 1.339 121.578 120.200 0.065 0.000 2.227 47 E HA 0.160 4.511 4.350 0.001 0.000 0.268 47 E C -0.383 176.263 176.600 0.077 0.000 0.990 47 E CA -0.316 56.149 56.400 0.108 0.000 0.856 47 E CB 1.110 30.893 29.700 0.138 0.000 1.159 47 E HN -0.009 nan 8.360 nan 0.000 0.401 48 E N 1.732 122.008 120.200 0.127 0.000 2.130 48 E HA 0.261 4.611 4.350 0.001 0.000 0.284 48 E C -0.369 176.311 176.600 0.133 0.000 1.018 48 E CA -0.303 56.153 56.400 0.094 0.000 0.817 48 E CB 0.643 30.399 29.700 0.094 0.000 1.078 48 E HN 0.283 nan 8.360 nan 0.000 0.396 49 L N 5.722 126.962 121.223 0.029 0.000 2.502 49 L HA 0.263 4.604 4.340 0.001 0.000 0.247 49 L C -2.056 174.777 176.870 -0.061 0.000 1.180 49 L CA -1.780 53.078 54.840 0.029 0.000 0.956 49 L CB 0.829 42.780 42.059 -0.181 0.000 1.282 49 L HN 0.125 nan 8.230 nan 0.000 0.470 50 P HA -0.022 nan 4.420 nan 0.000 0.266 50 P C -0.720 176.617 177.300 0.060 0.000 1.195 50 P CA 0.097 63.226 63.100 0.048 0.000 0.768 50 P CB 0.405 32.172 31.700 0.112 0.000 0.838 51 Y N 0.406 120.749 120.300 0.072 0.000 2.480 51 Y HA 0.048 4.599 4.550 0.000 0.000 0.338 51 Y C 1.211 177.158 175.900 0.078 0.000 1.220 51 Y CA -0.173 57.941 58.100 0.023 0.000 1.430 51 Y CB 0.202 38.646 38.460 -0.027 0.000 1.311 51 Y HN 0.074 nan 8.280 nan 0.000 0.575 52 V N 3.694 123.747 119.914 0.232 0.000 2.479 52 V HA 0.409 4.530 4.120 0.001 0.000 0.281 52 V C 0.621 176.790 176.094 0.125 0.000 1.031 52 V CA 0.694 63.104 62.300 0.183 0.000 1.038 52 V CB -0.087 31.832 31.823 0.161 0.000 0.981 52 V HN 0.977 nan 8.190 nan 0.000 0.478 53 G N 2.752 111.618 108.800 0.111 0.000 3.058 53 G HA2 0.406 4.366 3.960 0.001 0.000 0.282 53 G HA3 0.406 4.366 3.960 0.001 0.000 0.282 53 G C 0.529 175.470 174.900 0.068 0.000 1.248 53 G CA 0.219 45.362 45.100 0.072 0.000 0.822 53 G HN 0.341 nan 8.290 nan 0.000 0.579 54 V N 0.289 120.233 119.914 0.051 0.000 2.392 54 V HA -0.009 4.112 4.120 0.001 0.000 0.249 54 V C 1.097 177.227 176.094 0.061 0.000 1.059 54 V CA 2.251 64.580 62.300 0.047 0.000 1.051 54 V CB -0.712 31.131 31.823 0.033 0.000 0.658 54 V HN 0.561 nan 8.190 nan 0.000 0.455 58 N N 2.006 120.778 118.700 0.120 0.000 2.104 58 N HA -0.104 4.636 4.740 0.001 0.000 0.190 58 N C 1.705 177.338 175.510 0.205 0.000 1.024 58 N CA 1.999 55.148 53.050 0.166 0.000 0.853 58 N CB -0.569 37.990 38.487 0.121 0.000 1.008 58 N HN 0.539 nan 8.380 nan 0.000 0.424 59 G N 0.309 109.189 108.800 0.134 0.000 2.459 59 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 59 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 59 G C 1.641 176.593 174.900 0.087 0.000 1.183 59 G CA 2.054 47.212 45.100 0.098 0.000 0.776 59 G HN 0.510 nan 8.290 nan 0.000 0.552 60 T N -1.496 113.118 114.554 0.100 0.000 2.821 60 T HA -0.072 4.279 4.350 0.001 0.000 0.267 60 T C 2.125 176.877 174.700 0.087 0.000 1.046 60 T CA 1.250 63.395 62.100 0.074 0.000 1.139 60 T CB -0.368 68.554 68.868 0.089 0.000 0.871 60 T HN 0.163 nan 8.240 nan 0.000 0.454 61 F N 2.546 122.508 119.950 0.019 0.000 2.075 61 F HA 0.059 4.586 4.527 0.000 0.000 0.297 61 F C 2.345 178.119 175.800 -0.043 0.000 1.113 61 F CA 1.360 59.364 58.000 0.007 0.000 1.218 61 F CB -0.280 38.744 39.000 0.040 0.000 0.984 61 F HN -0.006 nan 8.300 nan 0.000 0.472 62 K N 0.214 120.589 120.400 -0.042 0.000 2.057 62 K HA -0.146 4.175 4.320 0.001 0.000 0.207 62 K C 2.313 178.777 176.600 -0.227 0.000 1.049 62 K CA 1.199 57.408 56.287 -0.129 0.000 0.931 62 K CB -0.622 31.962 32.500 0.141 0.000 0.714 62 K HN 0.383 nan 8.250 nan 0.000 0.440 63 A N 1.278 124.023 122.820 -0.125 0.000 1.883 63 A HA -0.122 4.198 4.320 0.001 0.000 0.217 63 A C 2.445 179.910 177.584 -0.199 0.000 1.186 63 A CA 2.017 53.984 52.037 -0.117 0.000 0.624 63 A CB -1.286 17.675 19.000 -0.064 0.000 0.822 63 A HN 0.438 nan 8.150 nan 0.000 0.444 64 G N -0.650 108.007 108.800 -0.238 0.000 2.450 64 G HA2 -0.215 3.745 3.960 0.001 0.000 0.220 64 G HA3 -0.215 3.745 3.960 0.001 0.000 0.220 64 G C 1.494 176.161 174.900 -0.387 0.000 1.130 64 G CA 1.103 46.044 45.100 -0.265 0.000 0.760 64 G HN 0.417 nan 8.290 nan 0.000 0.557 65 K N 0.039 120.054 120.400 -0.642 0.000 2.400 65 K HA 0.140 4.460 4.320 0.001 0.000 0.194 65 K C 1.644 177.785 176.600 -0.765 0.000 1.033 65 K CA 0.604 56.321 56.287 -0.950 0.000 1.021 65 K CB 0.109 31.444 32.500 -1.940 0.000 0.808 65 K HN 0.399 nan 8.250 nan 0.000 0.505 66 G N 1.815 110.357 108.800 -0.430 0.000 2.147 66 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 66 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 66 G C -0.097 174.863 174.900 0.099 0.000 1.005 66 G CA -0.173 44.844 45.100 -0.138 0.000 0.713 66 G HN 0.084 nan 8.290 nan 0.000 0.515 67 F N 0.711 120.616 119.950 -0.077 0.000 2.380 67 F HA 0.545 5.072 4.527 0.001 0.000 0.319 67 F C 0.873 176.657 175.800 -0.028 0.000 1.113 67 F CA -2.079 55.892 58.000 -0.049 0.000 1.056 67 F CB 0.346 39.314 39.000 -0.054 0.000 1.289 67 F HN -0.071 nan 8.300 nan 0.000 0.515 68 D N 1.049 121.558 120.400 0.182 0.000 2.372 68 D HA 0.451 5.092 4.640 0.001 0.000 0.243 68 D C -0.230 176.127 176.300 0.095 0.000 1.121 68 D CA 0.274 54.330 54.000 0.093 0.000 0.898 68 D CB 0.645 41.472 40.800 0.045 0.000 1.202 68 D HN 0.209 nan 8.370 nan 0.000 0.428 69 L N 0.143 121.406 121.223 0.066 0.000 2.350 69 L HA 0.458 4.799 4.340 0.001 0.000 0.260 69 L C 0.699 177.596 176.870 0.045 0.000 1.015 69 L CA -1.133 53.745 54.840 0.063 0.000 0.821 69 L CB 1.877 43.965 42.059 0.050 0.000 1.370 69 L HN 0.331 nan 8.230 nan 0.000 0.416 70 T N -3.740 110.841 114.554 0.045 0.000 2.788 70 T HA 0.117 4.467 4.350 0.001 0.000 0.287 70 T C 0.796 175.514 174.700 0.029 0.000 1.007 70 T CA -0.337 61.783 62.100 0.035 0.000 1.005 70 T CB 1.535 70.424 68.868 0.036 0.000 1.012 70 T HN 0.798 nan 8.240 nan 0.000 0.530 71 E N 0.094 120.308 120.200 0.023 0.000 2.077 71 E HA -0.176 4.175 4.350 0.001 0.000 0.193 71 E C 1.828 178.440 176.600 0.020 0.000 0.989 71 E CA 1.203 57.614 56.400 0.019 0.000 0.800 71 E CB -0.020 29.690 29.700 0.016 0.000 0.746 71 E HN 0.752 nan 8.360 nan 0.000 0.452 72 E N 0.662 120.877 120.200 0.025 0.000 2.106 72 E HA -0.168 4.182 4.350 0.001 0.000 0.192 72 E C 1.796 178.415 176.600 0.031 0.000 0.984 72 E CA 1.103 57.520 56.400 0.028 0.000 0.806 72 E CB -0.052 29.667 29.700 0.033 0.000 0.750 72 E HN 0.333 nan 8.360 nan 0.000 0.458 73 E N 0.205 120.426 120.200 0.035 0.000 2.047 73 E HA -0.140 4.211 4.350 0.001 0.000 0.191 73 E C 2.043 178.659 176.600 0.026 0.000 0.987 73 E CA 0.989 57.413 56.400 0.041 0.000 0.799 73 E CB -0.156 29.577 29.700 0.054 0.000 0.752 73 E HN 0.275 nan 8.360 nan 0.000 0.449 74 A N 1.488 124.320 122.820 0.020 0.000 1.902 74 A HA -0.234 4.086 4.320 0.001 0.000 0.217 74 A C 1.953 179.534 177.584 -0.006 0.000 1.181 74 A CA 1.621 53.662 52.037 0.006 0.000 0.623 74 A CB -0.296 18.708 19.000 0.007 0.000 0.818 74 A HN 0.035 nan 8.150 nan 0.000 0.443 75 K N -0.205 120.195 120.400 -0.001 0.000 2.057 75 K HA -0.007 4.314 4.320 0.001 0.000 0.207 75 K C 2.288 178.875 176.600 -0.021 0.000 1.049 75 K CA 1.139 57.420 56.287 -0.009 0.000 0.931 75 K CB -0.341 32.161 32.500 0.003 0.000 0.714 75 K HN 0.436 nan 8.250 nan 0.000 0.440 76 A N 0.876 123.692 122.820 -0.008 0.000 1.877 76 A HA -0.147 4.174 4.320 0.001 0.000 0.216 76 A C 2.362 179.907 177.584 -0.064 0.000 1.186 76 A CA 1.611 53.636 52.037 -0.019 0.000 0.620 76 A CB -0.799 18.214 19.000 0.022 0.000 0.822 76 A HN 0.077 nan 8.150 nan 0.000 0.443 77 V N -0.144 119.746 119.914 -0.041 0.000 2.392 77 V HA -0.266 3.854 4.120 0.001 0.000 0.249 77 V C 3.019 179.060 176.094 -0.088 0.000 1.059 77 V CA 1.989 64.256 62.300 -0.055 0.000 1.051 77 V CB -1.238 30.568 31.823 -0.028 0.000 0.658 77 V HN 0.631 nan 8.190 nan 0.000 0.455 78 A N -0.384 122.388 122.820 -0.080 0.000 1.898 78 A HA -0.125 4.196 4.320 0.001 0.000 0.216 78 A C 2.403 179.903 177.584 -0.140 0.000 1.181 78 A CA 1.859 53.841 52.037 -0.092 0.000 0.620 78 A CB -0.616 18.344 19.000 -0.066 0.000 0.819 78 A HN 0.312 nan 8.150 nan 0.000 0.442 79 V N 0.015 119.838 119.914 -0.152 0.000 2.233 79 V HA -0.302 3.819 4.120 0.001 0.000 0.247 79 V C 3.106 179.014 176.094 -0.311 0.000 1.050 79 V CA 2.185 64.365 62.300 -0.200 0.000 1.010 79 V CB -1.335 30.391 31.823 -0.162 0.000 0.637 79 V HN 0.622 nan 8.190 nan 0.000 0.444 80 A N -0.281 122.273 122.820 -0.443 0.000 1.892 80 A HA -0.311 4.009 4.320 0.001 0.000 0.218 80 A C 1.994 179.483 177.584 -0.158 0.000 1.188 80 A CA 2.316 54.088 52.037 -0.443 0.000 0.631 80 A CB -0.795 18.025 19.000 -0.300 0.000 0.822 80 A HN 0.573 nan 8.150 nan 0.000 0.447 81 D N -0.577 119.740 120.400 -0.138 0.000 2.123 81 D HA -0.157 4.483 4.640 0.001 0.000 0.196 81 D C 1.908 178.148 176.300 -0.100 0.000 0.992 81 D CA 1.470 55.413 54.000 -0.094 0.000 0.833 81 D CB -0.252 40.496 40.800 -0.087 0.000 0.954 81 D HN 0.589 nan 8.370 nan 0.000 0.455 82 K N -0.094 120.194 120.400 -0.187 0.000 2.020 82 K HA -0.210 4.111 4.320 0.001 0.000 0.212 82 K C 2.098 178.566 176.600 -0.220 0.000 1.050 82 K CA 1.258 57.383 56.287 -0.271 0.000 0.929 82 K CB -0.260 31.951 32.500 -0.482 0.000 0.714 82 K HN 0.164 nan 8.250 nan 0.000 0.443 83 Y N 0.817 121.149 120.300 0.052 0.000 2.163 83 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 83 Y C 2.227 178.194 175.900 0.113 0.000 1.136 83 Y CA 0.968 59.164 58.100 0.160 0.000 1.147 83 Y CB -0.676 37.931 38.460 0.244 0.000 0.987 83 Y HN 0.116 nan 8.280 nan 0.000 0.509 84 L N 0.622 121.938 121.223 0.155 0.000 2.012 84 L HA -0.235 4.105 4.340 0.001 0.000 0.210 84 L C 1.815 178.768 176.870 0.138 0.000 1.073 84 L CA 1.887 56.783 54.840 0.095 0.000 0.748 84 L CB -0.886 41.177 42.059 0.007 0.000 0.891 84 L HN 0.128 nan 8.230 nan 0.000 0.431 85 N N -0.420 118.324 118.700 0.073 0.000 2.166 85 N HA -0.237 4.503 4.740 0.001 0.000 0.186 85 N C 1.803 177.362 175.510 0.081 0.000 1.019 85 N CA 1.538 54.618 53.050 0.050 0.000 0.856 85 N CB -0.303 38.184 38.487 0.001 0.000 0.993 85 N HN 0.624 nan 8.380 nan 0.000 0.426 86 Q N -0.314 119.559 119.800 0.123 0.000 2.084 86 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 86 Q C 1.942 178.053 176.000 0.185 0.000 0.978 86 Q CA 1.060 56.949 55.803 0.144 0.000 0.844 86 Q CB -0.189 28.660 28.738 0.186 0.000 0.898 86 Q HN 0.316 nan 8.270 nan 0.000 0.426 87 F N 0.823 120.842 119.950 0.116 0.000 2.102 87 F HA -0.171 4.356 4.527 0.000 0.000 0.298 87 F C 1.714 177.542 175.800 0.046 0.000 1.105 87 F CA 1.334 59.399 58.000 0.109 0.000 1.239 87 F CB -0.159 38.915 39.000 0.123 0.000 0.991 87 F HN 0.057 nan 8.300 nan 0.000 0.474 88 L N -0.020 121.246 121.223 0.072 0.000 2.083 88 L HA -0.209 4.131 4.340 0.001 0.000 0.209 88 L C 2.239 179.047 176.870 -0.103 0.000 1.083 88 L CA 1.687 56.493 54.840 -0.056 0.000 0.752 88 L CB -0.714 41.357 42.059 0.020 0.000 0.899 88 L HN 0.185 nan 8.230 nan 0.000 0.433 89 E N 0.161 120.330 120.200 -0.053 0.000 2.274 89 E HA 0.015 4.365 4.350 0.001 0.000 0.194 89 E C 0.876 177.430 176.600 -0.076 0.000 0.996 89 E CA 0.270 56.639 56.400 -0.050 0.000 0.840 89 E CB 0.044 29.735 29.700 -0.016 0.000 0.772 89 E HN 0.423 nan 8.360 nan 0.000 0.491 90 A N 1.570 124.323 122.820 -0.113 0.000 2.450 90 A HA -0.018 4.302 4.320 0.001 0.000 0.255 90 A C 0.483 177.964 177.584 -0.171 0.000 1.096 90 A CA -0.250 51.710 52.037 -0.129 0.000 0.778 90 A CB 0.328 19.237 19.000 -0.150 0.000 1.031 90 A HN 0.033 nan 8.150 nan 0.000 0.494 91 D N 1.391 121.713 120.400 -0.130 0.000 2.144 91 D HA -0.027 4.613 4.640 0.001 0.000 0.200 91 D C 0.195 176.387 176.300 -0.180 0.000 0.978 91 D CA 1.470 55.386 54.000 -0.141 0.000 0.833 91 D CB 0.220 40.952 40.800 -0.112 0.000 0.961 91 D HN 0.621 nan 8.370 nan 0.000 0.470 92 K N 0.051 120.343 120.400 -0.180 0.000 2.469 92 K HA 0.576 4.896 4.320 0.001 0.000 0.254 92 K C -1.163 175.369 176.600 -0.114 0.000 0.939 92 K CA -0.658 55.519 56.287 -0.182 0.000 0.812 92 K CB 3.632 35.931 32.500 -0.335 0.000 1.301 92 K HN -0.287 nan 8.250 nan 0.000 0.433 93 V N 1.793 121.689 119.914 -0.030 0.000 2.686 93 V HA 0.394 4.515 4.120 0.001 0.000 0.306 93 V C -0.897 175.058 176.094 -0.232 0.000 1.065 93 V CA -0.968 61.237 62.300 -0.158 0.000 0.894 93 V CB 1.981 33.729 31.823 -0.126 0.000 1.004 93 V HN 0.485 nan 8.190 nan 0.000 0.424 94 V N 4.736 124.308 119.914 -0.571 0.000 2.409 94 V HA 0.533 4.653 4.120 0.001 0.000 0.291 94 V C -0.810 174.961 176.094 -0.538 0.000 1.020 94 V CA -0.423 61.448 62.300 -0.715 0.000 0.848 94 V CB 1.473 32.455 31.823 -1.402 0.000 0.990 94 V HN 0.680 nan 8.190 nan 0.000 0.430 95 F N 2.564 122.449 119.950 -0.107 0.000 2.415 95 F HA 0.715 5.242 4.527 0.000 0.000 0.348 95 F C 0.915 176.790 175.800 0.124 0.000 1.119 95 F CA -0.371 57.696 58.000 0.111 0.000 1.069 95 F CB 1.832 40.989 39.000 0.262 0.000 1.124 95 F HN 0.542 nan 8.300 nan 0.000 0.472 96 G N 4.174 113.189 108.800 0.358 0.000 2.502 96 G HA2 0.636 4.596 3.960 0.001 0.000 0.311 96 G HA3 0.636 4.596 3.960 0.001 0.000 0.311 96 G C -1.624 173.372 174.900 0.159 0.000 1.270 96 G CA -0.512 44.693 45.100 0.176 0.000 0.948 96 G HN 0.529 nan 8.290 nan 0.000 0.487 97 F N 1.399 121.318 119.950 -0.052 0.000 2.654 97 F HA 0.812 5.340 4.527 0.001 0.000 0.308 97 F C -2.904 172.768 175.800 -0.213 0.000 1.108 97 F CA -3.041 54.860 58.000 -0.166 0.000 0.957 97 F CB 1.541 40.444 39.000 -0.161 0.000 1.309 97 F HN 0.333 nan 8.300 nan 0.000 0.446 98 P HA 0.346 nan 4.420 nan 0.000 0.279 98 P C -1.298 175.894 177.300 -0.179 0.000 1.276 98 P CA -0.496 62.433 63.100 -0.285 0.000 0.801 98 P CB 2.050 33.354 31.700 -0.660 0.000 1.127 99 L N 1.112 122.279 121.223 -0.093 0.000 2.262 99 L HA 0.468 4.809 4.340 0.001 0.000 0.288 99 L C -1.248 175.722 176.870 0.165 0.000 1.035 99 L CA -0.377 54.441 54.840 -0.037 0.000 0.820 99 L CB 0.013 41.985 42.059 -0.145 0.000 1.204 99 L HN 0.262 nan 8.230 nan 0.000 0.424 100 W N 4.860 126.169 121.300 0.014 0.000 2.683 100 W HA 0.382 5.042 4.660 0.001 0.000 0.329 100 W C -0.013 176.510 176.519 0.006 0.000 1.037 100 W CA -1.117 56.241 57.345 0.021 0.000 1.232 100 W CB 1.105 30.589 29.460 0.039 0.000 1.390 100 W HN 0.582 nan 8.180 nan 0.000 0.465 101 N N 3.452 122.281 118.700 0.216 0.000 2.725 101 N HA -0.236 4.504 4.740 0.001 0.000 0.251 101 N C 0.586 176.149 175.510 0.088 0.000 1.031 101 N CA 1.510 54.635 53.050 0.125 0.000 0.720 101 N CB -1.511 37.039 38.487 0.105 0.000 0.930 101 N HN 0.832 nan 8.380 nan 0.000 0.543 102 L N -5.015 116.255 121.223 0.078 0.000 5.081 102 L HA -0.312 4.028 4.340 0.001 0.000 0.423 102 L C 0.662 177.503 176.870 -0.048 0.000 1.019 102 L CA 1.877 56.728 54.840 0.019 0.000 1.223 102 L CB -1.744 40.348 42.059 0.055 0.000 1.940 102 L HN 0.582 nan 8.230 nan 0.000 0.675 103 T N -1.187 113.348 114.554 -0.033 0.000 2.647 103 T HA 0.675 5.025 4.350 0.001 0.000 0.295 103 T C -0.664 173.982 174.700 -0.089 0.000 1.126 103 T CA -0.115 61.930 62.100 -0.092 0.000 1.040 103 T CB 1.333 70.112 68.868 -0.147 0.000 1.472 103 T HN 0.260 nan 8.240 nan 0.000 0.500 104 I N 0.509 120.968 120.570 -0.186 0.000 2.823 104 I HA 0.544 4.715 4.170 0.001 0.000 0.290 104 I C -2.484 173.549 176.117 -0.139 0.000 1.091 104 I CA -2.290 58.872 61.300 -0.229 0.000 1.365 104 I CB 0.068 37.821 38.000 -0.411 0.000 1.427 104 I HN 0.341 nan 8.210 nan 0.000 0.583 105 P HA 0.010 nan 4.420 nan 0.000 0.265 105 P C 0.327 177.623 177.300 -0.007 0.000 1.193 105 P CA 0.179 63.265 63.100 -0.023 0.000 0.765 105 P CB 0.991 32.611 31.700 -0.134 0.000 0.823 106 A N 3.852 126.720 122.820 0.080 0.000 1.986 106 A HA -0.200 4.121 4.320 0.001 0.000 0.220 106 A C 1.953 179.494 177.584 -0.071 0.000 1.171 106 A CA 2.269 54.336 52.037 0.050 0.000 0.640 106 A CB -1.741 17.320 19.000 0.101 0.000 0.811 106 A HN 0.526 nan 8.150 nan 0.000 0.451 107 V N -2.313 117.510 119.914 -0.151 0.000 2.332 107 V HA -0.227 3.893 4.120 0.001 0.000 0.248 107 V C 2.246 178.195 176.094 -0.242 0.000 1.055 107 V CA 2.118 64.237 62.300 -0.302 0.000 1.038 107 V CB -0.991 30.491 31.823 -0.567 0.000 0.651 107 V HN 0.363 nan 8.190 nan 0.000 0.450 108 L N 0.341 121.459 121.223 -0.174 0.000 2.156 108 L HA 0.007 4.347 4.340 0.001 0.000 0.208 108 L C 2.566 179.418 176.870 -0.030 0.000 1.095 108 L CA 2.312 57.092 54.840 -0.101 0.000 0.770 108 L CB -1.170 40.799 42.059 -0.149 0.000 0.914 108 L HN 0.615 nan 8.230 nan 0.000 0.439 109 H N -1.569 117.385 119.070 -0.194 0.000 2.321 109 H HA -0.171 4.386 4.556 0.000 0.000 0.300 109 H C 1.741 176.957 175.328 -0.187 0.000 1.087 109 H CA 1.711 57.638 56.048 -0.201 0.000 1.319 109 H CB 0.296 29.914 29.762 -0.240 0.000 1.379 109 H HN 0.324 nan 8.280 nan 0.000 0.501 110 T N 0.072 114.502 114.554 -0.206 0.000 2.746 110 T HA -0.219 4.131 4.350 0.001 0.000 0.267 110 T C 1.579 175.851 174.700 -0.713 0.000 1.039 110 T CA 1.454 63.272 62.100 -0.471 0.000 1.142 110 T CB -0.662 67.872 68.868 -0.557 0.000 0.866 110 T HN 0.428 nan 8.240 nan 0.000 0.444 111 Y N 1.576 121.507 120.300 -0.615 0.000 2.114 111 Y HA -0.163 4.387 4.550 0.001 0.000 0.282 111 Y C 1.999 177.758 175.900 -0.235 0.000 1.165 111 Y CA 1.154 58.956 58.100 -0.497 0.000 1.148 111 Y CB -0.465 37.820 38.460 -0.291 0.000 0.972 111 Y HN 0.196 nan 8.280 nan 0.000 0.504 112 I N -0.127 120.377 120.570 -0.110 0.000 2.315 112 I HA -0.288 3.882 4.170 0.001 0.000 0.248 112 I C 1.946 178.060 176.117 -0.005 0.000 1.117 112 I CA 1.389 62.651 61.300 -0.063 0.000 1.404 112 I CB -0.481 37.546 38.000 0.045 0.000 1.071 112 I HN 0.199 nan 8.210 nan 0.000 0.419 113 D N 0.499 120.901 120.400 0.002 0.000 2.133 113 D HA -0.220 4.420 4.640 0.001 0.000 0.195 113 D C 2.079 178.455 176.300 0.126 0.000 0.997 113 D CA 1.600 55.642 54.000 0.070 0.000 0.840 113 D CB -0.353 40.460 40.800 0.021 0.000 0.947 113 D HN 0.321 nan 8.370 nan 0.000 0.452 114 Y N 0.695 120.956 120.300 -0.065 0.000 2.274 114 Y HA -0.048 4.503 4.550 0.001 0.000 0.290 114 Y C 2.467 178.281 175.900 -0.143 0.000 1.145 114 Y CA 0.202 58.248 58.100 -0.090 0.000 1.203 114 Y CB -0.915 37.473 38.460 -0.120 0.000 0.984 114 Y HN 0.025 nan 8.280 nan 0.000 0.533 115 L N -0.388 120.773 121.223 -0.103 0.000 2.291 115 L HA -0.092 4.249 4.340 0.001 0.000 0.214 115 L C 0.693 177.408 176.870 -0.258 0.000 1.120 115 L CA 0.369 55.026 54.840 -0.305 0.000 0.799 115 L CB -0.461 41.238 42.059 -0.600 0.000 0.925 115 L HN 0.047 nan 8.230 nan 0.000 0.446 116 N N 1.542 120.298 118.700 0.095 0.000 2.402 116 N HA 0.096 4.836 4.740 0.001 0.000 0.259 116 N C -0.517 175.150 175.510 0.262 0.000 1.167 116 N CA 0.282 53.526 53.050 0.325 0.000 0.949 116 N CB 0.136 38.901 38.487 0.464 0.000 1.212 116 N HN 0.025 nan 8.380 nan 0.000 0.493 117 R N 2.511 123.110 120.500 0.165 0.000 2.531 117 R HA 0.522 4.863 4.340 0.001 0.000 0.293 117 R C -1.190 174.911 176.300 -0.331 0.000 1.124 117 R CA -0.608 55.490 56.100 -0.004 0.000 0.945 117 R CB 0.668 30.928 30.300 -0.068 0.000 1.195 117 R HN 0.415 nan 8.270 nan 0.000 0.433 118 A N 2.326 124.862 122.820 -0.474 0.000 2.546 118 A HA 0.424 4.744 4.320 0.001 0.000 0.243 118 A C 1.382 178.670 177.584 -0.493 0.000 1.063 118 A CA 1.166 52.659 52.037 -0.906 0.000 0.757 118 A CB -0.412 18.376 19.000 -0.354 0.000 0.991 118 A HN 1.605 nan 8.150 nan 0.000 0.503 119 G N 1.690 110.178 108.800 -0.521 0.000 2.199 119 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 119 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 119 G C 0.938 175.697 174.900 -0.234 0.000 0.982 119 G CA 0.799 45.729 45.100 -0.283 0.000 0.632 119 G HN 0.701 nan 8.290 nan 0.000 0.529 120 K N -0.935 119.300 120.400 -0.276 0.000 2.418 120 K HA 0.177 4.498 4.320 0.001 0.000 0.208 120 K C 2.424 178.920 176.600 -0.173 0.000 1.261 120 K CA 1.658 57.836 56.287 -0.182 0.000 0.874 120 K CB -0.452 31.960 32.500 -0.147 0.000 1.451 120 K HN 0.494 nan 8.250 nan 0.000 0.466 121 T N -0.711 113.706 114.554 -0.229 0.000 3.022 121 T HA 0.230 4.580 4.350 0.001 0.000 0.250 121 T C 0.562 175.251 174.700 -0.018 0.000 1.060 121 T CA -0.289 61.682 62.100 -0.215 0.000 1.013 121 T CB -0.185 68.272 68.868 -0.685 0.000 0.982 121 T HN 0.105 nan 8.240 nan 0.000 0.508 122 F N 0.275 120.112 119.950 -0.189 0.000 2.741 122 F HA 0.766 5.294 4.527 0.000 0.000 0.313 122 F C -1.876 173.794 175.800 -0.217 0.000 1.153 122 F CA -1.635 56.218 58.000 -0.245 0.000 0.931 122 F CB 1.454 40.197 39.000 -0.428 0.000 1.335 122 F HN 0.057 nan 8.300 nan 0.000 0.460 123 K N 0.894 121.195 120.400 -0.164 0.000 2.422 123 K HA 0.552 4.872 4.320 0.001 0.000 0.251 123 K C -2.134 174.469 176.600 0.004 0.000 0.933 123 K CA -0.856 55.303 56.287 -0.213 0.000 0.798 123 K CB 2.056 34.495 32.500 -0.103 0.000 1.238 123 K HN 0.678 nan 8.250 nan 0.000 0.428 124 Y N 1.238 121.633 120.300 0.159 0.000 2.346 124 Y HA 0.207 4.757 4.550 0.001 0.000 0.330 124 Y C 0.975 176.937 175.900 0.103 0.000 1.178 124 Y CA 0.373 58.586 58.100 0.189 0.000 1.331 124 Y CB 1.410 39.974 38.460 0.173 0.000 1.253 124 Y HN 0.824 nan 8.280 nan 0.000 0.529 125 T N -0.716 113.996 114.554 0.263 0.000 2.865 125 T HA 0.413 4.763 4.350 0.001 0.000 0.294 125 T C -2.355 172.429 174.700 0.140 0.000 1.119 125 T CA -2.304 59.890 62.100 0.157 0.000 1.007 125 T CB 1.869 70.799 68.868 0.105 0.000 1.225 125 T HN 0.215 nan 8.240 nan 0.000 0.515 126 P HA 0.054 nan 4.420 nan 0.000 0.228 126 P C 0.703 178.046 177.300 0.071 0.000 1.151 126 P CA 0.665 63.810 63.100 0.074 0.000 0.770 126 P CB 0.112 31.843 31.700 0.052 0.000 0.786 127 E N -0.937 119.309 120.200 0.077 0.000 2.603 127 E HA 0.416 4.767 4.350 0.001 0.000 0.211 127 E C 0.793 177.442 176.600 0.082 0.000 0.995 127 E CA -0.079 56.361 56.400 0.067 0.000 0.990 127 E CB 0.101 29.831 29.700 0.050 0.000 1.036 127 E HN 0.098 nan 8.360 nan 0.000 0.475 128 G N 1.872 110.743 108.800 0.118 0.000 2.440 128 G HA2 -0.078 3.883 3.960 0.001 0.000 0.684 128 G HA3 -0.078 3.883 3.960 0.001 0.000 0.684 128 G C -3.119 171.880 174.900 0.166 0.000 1.309 128 G CA -1.091 44.097 45.100 0.147 0.000 0.931 128 G HN -0.044 nan 8.290 nan 0.000 0.612 129 P HA 0.423 nan 4.420 nan 0.000 0.268 129 P C -0.228 177.098 177.300 0.044 0.000 1.205 129 P CA -0.254 62.929 63.100 0.138 0.000 0.771 129 P CB 1.152 32.926 31.700 0.123 0.000 0.858 130 V N 3.235 123.162 119.914 0.021 0.000 2.444 130 V HA 0.487 4.607 4.120 0.001 0.000 0.294 130 V C 0.820 176.877 176.094 -0.061 0.000 1.022 130 V CA -0.634 61.653 62.300 -0.021 0.000 0.850 130 V CB 1.495 33.321 31.823 0.006 0.000 0.992 130 V HN 0.726 nan 8.190 nan 0.000 0.426 131 G N 3.418 112.147 108.800 -0.118 0.000 2.441 131 G HA2 0.383 4.344 3.960 0.001 0.000 0.243 131 G HA3 0.383 4.344 3.960 0.001 0.000 0.243 131 G C 0.412 175.298 174.900 -0.023 0.000 1.281 131 G CA -0.219 44.824 45.100 -0.095 0.000 0.854 131 G HN 0.749 nan 8.290 nan 0.000 0.560 132 L N 2.143 123.365 121.223 -0.002 0.000 2.693 132 L HA 0.257 4.598 4.340 0.001 0.000 0.235 132 L C 1.744 178.615 176.870 0.002 0.000 1.127 132 L CA 0.079 54.909 54.840 -0.016 0.000 0.914 132 L CB 0.145 42.173 42.059 -0.052 0.000 1.193 132 L HN 0.757 nan 8.230 nan 0.000 0.502 133 I N -3.756 116.841 120.570 0.045 0.000 3.874 133 I HA 0.347 4.517 4.170 0.001 0.000 0.331 133 I C 1.688 177.829 176.117 0.040 0.000 1.489 133 I CA -0.112 61.218 61.300 0.050 0.000 1.187 133 I CB -0.169 37.908 38.000 0.128 0.000 1.150 133 I HN 0.003 nan 8.210 nan 0.000 0.412 134 G N 2.489 111.303 108.800 0.023 0.000 2.507 134 G HA2 -0.352 3.608 3.960 0.001 0.000 0.221 134 G HA3 -0.352 3.608 3.960 0.001 0.000 0.221 134 G C 1.113 176.015 174.900 0.003 0.000 1.119 134 G CA 1.461 46.571 45.100 0.016 0.000 0.751 134 G HN 0.721 nan 8.290 nan 0.000 0.574 135 D N -0.384 120.007 120.400 -0.014 0.000 2.347 135 D HA 0.047 4.688 4.640 0.001 0.000 0.213 135 D C 1.083 177.354 176.300 -0.048 0.000 0.985 135 D CA 0.212 54.194 54.000 -0.031 0.000 0.879 135 D CB -0.047 40.728 40.800 -0.040 0.000 0.919 135 D HN 0.254 nan 8.370 nan 0.000 0.526 136 K N 0.900 121.273 120.400 -0.045 0.000 2.234 136 K HA 0.180 4.500 4.320 0.001 0.000 0.282 136 K C -0.359 176.224 176.600 -0.029 0.000 1.039 136 K CA -0.539 55.702 56.287 -0.076 0.000 0.928 136 K CB 0.766 33.192 32.500 -0.125 0.000 1.039 136 K HN -0.133 nan 8.250 nan 0.000 0.470 137 K N 4.489 124.849 120.400 -0.068 0.000 2.201 137 K HA 0.348 4.669 4.320 0.001 0.000 0.278 137 K C -0.372 176.335 176.600 0.177 0.000 1.027 137 K CA -0.676 55.605 56.287 -0.010 0.000 0.909 137 K CB 0.973 33.297 32.500 -0.294 0.000 1.062 137 K HN 0.374 nan 8.250 nan 0.000 0.465 138 I N 1.862 122.627 120.570 0.324 0.000 2.509 138 I HA 0.419 4.590 4.170 0.001 0.000 0.293 138 I C -0.311 175.979 176.117 0.290 0.000 1.020 138 I CA -0.859 60.654 61.300 0.355 0.000 1.088 138 I CB 1.589 39.782 38.000 0.322 0.000 1.267 138 I HN 0.665 nan 8.210 nan 0.000 0.430 139 A N 7.211 130.031 122.820 -0.000 0.000 2.355 139 A HA 0.872 5.192 4.320 0.001 0.000 0.317 139 A C -0.971 176.518 177.584 -0.158 0.000 1.094 139 A CA -0.541 51.288 52.037 -0.347 0.000 0.764 139 A CB 1.301 19.616 19.000 -1.140 0.000 1.230 139 A HN 0.652 nan 8.150 nan 0.000 0.448 140 L N 2.813 123.973 121.223 -0.106 0.000 2.305 140 L HA 0.528 4.869 4.340 0.001 0.000 0.284 140 L C -1.018 175.713 176.870 -0.231 0.000 1.013 140 L CA -0.312 54.535 54.840 0.013 0.000 0.819 140 L CB 1.379 43.529 42.059 0.152 0.000 1.227 140 L HN 0.565 nan 8.230 nan 0.000 0.417 141 L N 4.275 125.272 121.223 -0.376 0.000 2.319 141 L HA 0.520 4.861 4.340 0.001 0.000 0.281 141 L C -0.453 175.986 176.870 -0.719 0.000 1.005 141 L CA -0.234 54.339 54.840 -0.446 0.000 0.828 141 L CB 1.580 43.419 42.059 -0.366 0.000 1.227 141 L HN 0.649 nan 8.230 nan 0.000 0.415 142 N N 2.517 120.875 118.700 -0.571 0.000 2.249 142 N HA 0.760 5.500 4.740 0.001 0.000 0.296 142 N C -1.605 173.762 175.510 -0.239 0.000 1.051 142 N CA -0.286 52.404 53.050 -0.600 0.000 0.815 142 N CB 2.765 40.916 38.487 -0.561 0.000 1.487 142 N HN 0.677 nan 8.380 nan 0.000 0.475 143 A N 2.771 125.504 122.820 -0.146 0.000 2.374 143 A HA 0.751 5.072 4.320 0.001 0.000 0.317 143 A C -0.848 176.793 177.584 0.096 0.000 1.094 143 A CA -0.747 51.313 52.037 0.038 0.000 0.765 143 A CB 1.160 20.198 19.000 0.063 0.000 1.268 143 A HN 0.816 nan 8.150 nan 0.000 0.438 144 R N 1.270 121.886 120.500 0.193 0.000 2.566 144 R HA 0.512 4.852 4.340 0.001 0.000 0.271 144 R C 0.349 176.666 176.300 0.028 0.000 1.071 144 R CA -0.192 55.987 56.100 0.131 0.000 0.915 144 R CB 1.203 31.530 30.300 0.045 0.000 1.228 144 R HN 0.778 nan 8.270 nan 0.000 0.449 145 G N 1.837 110.626 108.800 -0.019 0.000 2.421 145 G HA2 0.008 3.968 3.960 0.001 0.000 0.217 145 G HA3 0.008 3.968 3.960 0.001 0.000 0.217 145 G C 0.530 175.318 174.900 -0.186 0.000 1.143 145 G CA 0.666 45.580 45.100 -0.310 0.000 0.784 145 G HN 0.724 nan 8.290 nan 0.000 0.541 146 G N -1.080 107.756 108.800 0.061 0.000 2.511 146 G HA2 0.461 4.421 3.960 0.001 0.000 0.316 146 G HA3 0.461 4.421 3.960 0.001 0.000 0.316 146 G C -1.008 173.966 174.900 0.123 0.000 1.210 146 G CA -0.433 44.693 45.100 0.043 0.000 0.969 146 G HN 0.128 nan 8.290 nan 0.000 0.492 147 V N 0.254 120.177 119.914 0.015 0.000 2.465 147 V HA 0.263 4.383 4.120 0.001 0.000 0.279 147 V C -0.457 175.569 176.094 -0.114 0.000 1.045 147 V CA -0.108 62.236 62.300 0.073 0.000 0.938 147 V CB 1.062 32.956 31.823 0.117 0.000 0.986 147 V HN 0.734 nan 8.190 nan 0.000 0.467 148 Y N 1.337 121.665 120.300 0.048 0.000 2.527 148 Y HA 0.076 4.627 4.550 0.000 0.000 0.247 148 Y C 2.105 178.026 175.900 0.034 0.000 1.138 148 Y CA 0.216 58.340 58.100 0.039 0.000 1.228 148 Y CB 0.586 39.069 38.460 0.039 0.000 1.252 148 Y HN 0.710 nan 8.280 nan 0.000 0.531 149 S N -0.580 115.205 115.700 0.142 0.000 2.528 149 S HA 0.128 4.599 4.470 0.001 0.000 0.219 149 S C 0.363 174.996 174.600 0.056 0.000 0.985 149 S CA 0.115 58.370 58.200 0.092 0.000 0.914 149 S CB -0.207 63.037 63.200 0.073 0.000 0.776 149 S HN 0.534 nan 8.310 nan 0.000 0.526 150 E N -1.090 119.134 120.200 0.040 0.000 2.447 150 E HA 0.614 4.964 4.350 0.001 0.000 0.279 150 E C 0.061 176.662 176.600 0.001 0.000 1.053 150 E CA -0.982 55.430 56.400 0.020 0.000 0.840 150 E CB 0.529 30.239 29.700 0.017 0.000 1.409 150 E HN 0.469 nan 8.360 nan 0.000 0.461 151 G N 0.412 109.211 108.800 -0.001 0.000 2.725 151 G HA2 -0.185 3.776 3.960 0.001 0.000 0.220 151 G HA3 -0.185 3.776 3.960 0.001 0.000 0.220 151 G C -1.969 172.910 174.900 -0.035 0.000 1.357 151 G CA -0.291 44.800 45.100 -0.015 0.000 0.866 151 G HN 0.538 nan 8.290 nan 0.000 0.548 152 P HA 0.151 nan 4.420 nan 0.000 0.222 152 P C 1.707 178.966 177.300 -0.068 0.000 1.147 152 P CA 2.320 65.390 63.100 -0.049 0.000 0.790 152 P CB -0.015 31.654 31.700 -0.052 0.000 0.780 153 A N -0.633 122.104 122.820 -0.138 0.000 2.275 153 A HA 0.375 4.695 4.320 0.001 0.000 0.212 153 A C 2.092 179.657 177.584 -0.033 0.000 1.201 153 A CA 0.737 52.664 52.037 -0.182 0.000 0.843 153 A CB -0.869 17.753 19.000 -0.630 0.000 0.873 153 A HN 0.151 nan 8.150 nan 0.000 0.492 154 A N 0.128 122.944 122.820 -0.007 0.000 1.972 154 A HA -0.102 4.218 4.320 0.001 0.000 0.219 154 A C 1.712 179.347 177.584 0.085 0.000 1.169 154 A CA 1.545 53.619 52.037 0.063 0.000 0.635 154 A CB -0.224 18.798 19.000 0.037 0.000 0.810 154 A HN 0.343 nan 8.150 nan 0.000 0.446 155 E N -0.386 119.849 120.200 0.058 0.000 2.481 155 E HA -0.013 4.337 4.350 0.001 0.000 0.195 155 E C 1.418 178.060 176.600 0.069 0.000 1.047 155 E CA 1.087 57.519 56.400 0.052 0.000 0.867 155 E CB 0.009 29.726 29.700 0.029 0.000 0.858 155 E HN 0.624 nan 8.360 nan 0.000 0.513 156 V N -1.730 118.252 119.914 0.112 0.000 3.121 156 V HA 0.258 4.378 4.120 0.001 0.000 0.344 156 V C 0.722 176.916 176.094 0.166 0.000 1.390 156 V CA -0.442 61.932 62.300 0.123 0.000 1.177 156 V CB 0.321 32.214 31.823 0.116 0.000 1.163 156 V HN -0.154 nan 8.190 nan 0.000 0.484 160 V N 2.076 122.080 119.914 0.151 0.000 2.287 160 V HA -0.279 3.841 4.120 0.001 0.000 0.248 160 V C 2.509 178.617 176.094 0.022 0.000 1.053 160 V CA 2.842 65.243 62.300 0.169 0.000 1.027 160 V CB -0.739 31.163 31.823 0.132 0.000 0.646 160 V HN 0.679 nan 8.190 nan 0.000 0.447 161 K N -1.035 119.367 120.400 0.004 0.000 2.103 161 K HA -0.270 4.051 4.320 0.001 0.000 0.207 161 K C 2.215 178.761 176.600 -0.091 0.000 1.048 161 K CA 2.106 58.373 56.287 -0.033 0.000 0.930 161 K CB -0.356 32.137 32.500 -0.012 0.000 0.716 161 K HN 0.543 nan 8.250 nan 0.000 0.444 162 Y N 0.934 121.125 120.300 -0.182 0.000 2.114 162 Y HA -0.237 4.313 4.550 0.001 0.000 0.284 162 Y C 1.930 177.653 175.900 -0.296 0.000 1.143 162 Y CA 1.725 59.675 58.100 -0.250 0.000 1.135 162 Y CB -0.338 37.940 38.460 -0.303 0.000 0.980 162 Y HN -0.152 nan 8.280 nan 0.000 0.499 163 V N 0.428 120.144 119.914 -0.331 0.000 2.343 163 V HA -0.312 3.808 4.120 0.001 0.000 0.247 163 V C 2.669 178.536 176.094 -0.380 0.000 1.051 163 V CA 1.783 63.808 62.300 -0.458 0.000 1.036 163 V CB -1.725 29.771 31.823 -0.545 0.000 0.654 163 V HN 0.550 nan 8.190 nan 0.000 0.451 164 A N -0.396 122.284 122.820 -0.233 0.000 1.908 164 A HA -0.133 4.187 4.320 0.001 0.000 0.218 164 A C 1.820 179.278 177.584 -0.211 0.000 1.181 164 A CA 1.599 53.542 52.037 -0.156 0.000 0.627 164 A CB -0.530 18.424 19.000 -0.076 0.000 0.818 164 A HN 0.522 nan 8.150 nan 0.000 0.445 169 F N 2.029 121.813 119.950 -0.276 0.000 2.161 169 F HA 0.129 4.656 4.527 0.000 0.000 0.300 169 F C 1.842 177.591 175.800 -0.086 0.000 1.089 169 F CA 1.301 59.139 58.000 -0.270 0.000 1.282 169 F CB -0.139 38.589 39.000 -0.453 0.000 1.010 169 F HN 0.076 nan 8.300 nan 0.000 0.485 170 F N 0.856 120.722 119.950 -0.139 0.000 2.771 170 F HA 0.247 4.774 4.527 0.000 0.000 0.299 170 F C 2.171 177.914 175.800 -0.094 0.000 1.177 170 F CA 0.478 58.395 58.000 -0.140 0.000 1.450 170 F CB -1.021 38.016 39.000 0.061 0.000 1.114 170 F HN 0.176 nan 8.300 nan 0.000 0.587 171 G N -0.399 108.434 108.800 0.055 0.000 2.141 171 G HA2 -0.072 3.889 3.960 0.001 0.000 0.231 171 G HA3 -0.072 3.889 3.960 0.001 0.000 0.231 171 G C 0.407 175.345 174.900 0.064 0.000 0.984 171 G CA -0.179 44.941 45.100 0.032 0.000 0.660 171 G HN 0.640 nan 8.290 nan 0.000 0.525 172 A N 0.409 123.291 122.820 0.104 0.000 2.477 172 A HA 0.736 5.057 4.320 0.001 0.000 0.246 172 A C 0.855 178.479 177.584 0.066 0.000 1.078 172 A CA 1.350 53.449 52.037 0.104 0.000 0.770 172 A CB 0.320 19.413 19.000 0.155 0.000 1.011 172 A HN 1.848 nan 8.150 nan 0.000 0.494 173 T N 0.350 114.941 114.554 0.061 0.000 2.901 173 T HA 0.664 5.014 4.350 0.001 0.000 0.293 173 T C -0.051 174.686 174.700 0.062 0.000 1.084 173 T CA -0.404 61.725 62.100 0.049 0.000 1.008 173 T CB 0.629 69.517 68.868 0.035 0.000 1.170 173 T HN 0.958 nan 8.240 nan 0.000 0.509 177 T N 0.929 115.481 114.554 -0.002 0.000 2.881 177 T HA 0.530 4.880 4.350 0.001 0.000 0.290 177 T C -0.655 174.024 174.700 -0.034 0.000 1.000 177 T CA -0.540 61.541 62.100 -0.031 0.000 0.978 177 T CB 1.634 70.502 68.868 0.001 0.000 0.997 177 T HN 0.147 nan 8.240 nan 0.000 0.443 178 V N 3.713 123.579 119.914 -0.080 0.000 2.407 178 V HA 0.551 4.672 4.120 0.001 0.000 0.291 178 V C -0.465 175.586 176.094 -0.073 0.000 1.018 178 V CA -0.707 61.566 62.300 -0.046 0.000 0.842 178 V CB 1.730 33.538 31.823 -0.025 0.000 0.996 178 V HN 0.706 nan 8.190 nan 0.000 0.426 179 V N 6.373 126.269 119.914 -0.030 0.000 2.448 179 V HA 0.532 4.653 4.120 0.001 0.000 0.295 179 V C -0.251 175.855 176.094 0.020 0.000 1.025 179 V CA -0.444 61.842 62.300 -0.023 0.000 0.859 179 V CB 2.072 33.898 31.823 0.005 0.000 0.988 179 V HN 0.684 nan 8.190 nan 0.000 0.431 180 I N 5.442 126.034 120.570 0.037 0.000 2.330 180 I HA 0.550 4.720 4.170 0.001 0.000 0.289 180 I C -0.099 176.143 176.117 0.210 0.000 1.001 180 I CA -0.280 61.081 61.300 0.101 0.000 1.193 180 I CB 1.450 39.483 38.000 0.056 0.000 1.345 180 I HN 0.820 nan 8.210 nan 0.000 0.461 181 E N 4.215 124.546 120.200 0.218 0.000 2.356 181 E HA 0.696 5.046 4.350 0.001 0.000 0.275 181 E C 0.260 176.958 176.600 0.163 0.000 0.904 181 E CA -0.778 55.739 56.400 0.194 0.000 0.757 181 E CB 2.310 32.110 29.700 0.167 0.000 1.232 181 E HN 0.694 nan 8.360 nan 0.000 0.442 182 G N 1.725 110.543 108.800 0.029 0.000 2.195 182 G HA2 -0.342 3.618 3.960 0.001 0.000 0.224 182 G HA3 -0.342 3.618 3.960 0.001 0.000 0.224 182 G C 0.909 175.872 174.900 0.105 0.000 0.990 182 G CA 0.447 45.623 45.100 0.127 0.000 0.639 182 G HN 0.864 nan 8.290 nan 0.000 0.514 183 H N 0.489 119.657 119.070 0.163 0.000 2.456 183 H HA 0.074 4.630 4.556 0.000 0.000 0.296 183 H C 2.041 177.438 175.328 0.114 0.000 1.079 183 H CA 1.296 57.423 56.048 0.132 0.000 1.322 183 H CB -0.194 29.624 29.762 0.094 0.000 1.388 183 H HN 0.411 nan 8.280 nan 0.000 0.538 184 N N 0.802 119.420 118.700 -0.137 0.000 2.336 184 N HA -0.092 4.649 4.740 0.001 0.000 0.177 184 N C 2.112 177.586 175.510 -0.061 0.000 1.018 184 N CA 0.654 53.686 53.050 -0.031 0.000 0.878 184 N CB -0.122 38.338 38.487 -0.046 0.000 0.997 184 N HN 0.518 nan 8.380 nan 0.000 0.433 185 Q N -0.649 119.087 119.800 -0.106 0.000 2.123 185 Q HA 0.050 4.390 4.340 0.001 0.000 0.199 185 Q C -0.445 175.271 176.000 -0.474 0.000 0.966 185 Q CA 0.949 56.585 55.803 -0.278 0.000 0.845 185 Q CB 0.168 28.726 28.738 -0.300 0.000 0.907 185 Q HN 0.185 nan 8.270 nan 0.000 0.439 186 F N 0.839 120.781 119.950 -0.013 0.000 2.389 186 F HA 0.318 4.846 4.527 0.000 0.000 0.327 186 F C -1.782 174.033 175.800 0.025 0.000 1.204 186 F CA -2.204 55.800 58.000 0.006 0.000 1.209 186 F CB 1.364 40.369 39.000 0.009 0.000 1.460 186 F HN 0.088 nan 8.300 nan 0.000 0.537 187 P HA -0.176 nan 4.420 nan 0.000 0.219 187 P C 0.745 178.110 177.300 0.109 0.000 1.146 187 P CA 1.417 64.578 63.100 0.102 0.000 0.808 187 P CB 0.396 32.128 31.700 0.053 0.000 0.779 188 D N -0.077 120.391 120.400 0.113 0.000 2.348 188 D HA -0.057 4.583 4.640 0.001 0.000 0.216 188 D C 1.347 177.701 176.300 0.091 0.000 0.970 188 D CA 0.898 54.952 54.000 0.090 0.000 0.889 188 D CB -0.118 40.730 40.800 0.081 0.000 0.912 188 D HN 0.344 nan 8.370 nan 0.000 0.524 189 K N -0.078 120.395 120.400 0.122 0.000 2.387 189 K HA 0.336 4.657 4.320 0.001 0.000 0.203 189 K C 1.490 178.155 176.600 0.109 0.000 1.030 189 K CA -0.087 56.256 56.287 0.093 0.000 1.099 189 K CB 1.233 33.772 32.500 0.066 0.000 0.863 189 K HN -0.071 nan 8.250 nan 0.000 0.529 190 A N 2.070 124.968 122.820 0.131 0.000 1.877 190 A HA -0.225 4.095 4.320 0.001 0.000 0.216 190 A C 2.123 179.764 177.584 0.094 0.000 1.186 190 A CA 1.648 53.779 52.037 0.157 0.000 0.620 190 A CB -0.315 18.780 19.000 0.159 0.000 0.822 190 A HN 0.393 nan 8.150 nan 0.000 0.443 191 E N -0.255 119.984 120.200 0.065 0.000 2.085 191 E HA -0.238 4.112 4.350 0.001 0.000 0.194 191 E C 1.942 178.561 176.600 0.033 0.000 0.994 191 E CA 1.494 57.917 56.400 0.039 0.000 0.801 191 E CB -0.124 29.595 29.700 0.032 0.000 0.743 191 E HN 0.764 nan 8.360 nan 0.000 0.453 192 E N 0.276 120.498 120.200 0.037 0.000 2.047 192 E HA -0.176 4.175 4.350 0.001 0.000 0.191 192 E C 2.228 178.847 176.600 0.032 0.000 0.987 192 E CA 1.192 57.609 56.400 0.028 0.000 0.799 192 E CB -0.080 29.634 29.700 0.023 0.000 0.752 192 E HN 0.360 nan 8.360 nan 0.000 0.449 193 I N 0.927 121.528 120.570 0.051 0.000 2.179 193 I HA -0.281 3.889 4.170 0.001 0.000 0.242 193 I C 2.338 178.482 176.117 0.046 0.000 1.088 193 I CA 1.168 62.507 61.300 0.065 0.000 1.357 193 I CB -0.222 37.853 38.000 0.126 0.000 1.051 193 I HN 0.107 nan 8.210 nan 0.000 0.409 194 I N 0.043 120.626 120.570 0.022 0.000 2.252 194 I HA -0.241 3.930 4.170 0.001 0.000 0.245 194 I C 2.538 178.652 176.117 -0.006 0.000 1.102 194 I CA 1.373 62.656 61.300 -0.028 0.000 1.385 194 I CB -0.641 37.314 38.000 -0.074 0.000 1.064 194 I HN 0.202 nan 8.210 nan 0.000 0.414 195 T N 0.954 115.511 114.554 0.005 0.000 2.684 195 T HA -0.206 4.144 4.350 0.001 0.000 0.267 195 T C 2.105 176.813 174.700 0.013 0.000 1.036 195 T CA 1.636 63.741 62.100 0.009 0.000 1.148 195 T CB -0.384 68.491 68.868 0.010 0.000 0.863 195 T HN 0.483 nan 8.240 nan 0.000 0.436 196 A N 1.387 124.217 122.820 0.016 0.000 1.908 196 A HA 0.060 4.380 4.320 0.001 0.000 0.218 196 A C 2.647 180.245 177.584 0.024 0.000 1.181 196 A CA 1.998 54.047 52.037 0.019 0.000 0.627 196 A CB -1.428 17.583 19.000 0.019 0.000 0.818 196 A HN 0.524 nan 8.150 nan 0.000 0.445 197 G N -0.272 108.543 108.800 0.025 0.000 2.418 197 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 197 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 197 G C 1.532 176.454 174.900 0.036 0.000 1.158 197 G CA 1.045 46.163 45.100 0.029 0.000 0.771 197 G HN 0.443 nan 8.290 nan 0.000 0.545 198 L N 0.078 121.317 121.223 0.028 0.000 2.141 198 L HA -0.011 4.329 4.340 0.001 0.000 0.209 198 L C 2.856 179.747 176.870 0.035 0.000 1.094 198 L CA 0.919 55.781 54.840 0.036 0.000 0.763 198 L CB -0.342 41.731 42.059 0.023 0.000 0.908 198 L HN 0.311 nan 8.230 nan 0.000 0.437 199 E N -0.027 120.188 120.200 0.026 0.000 2.072 199 E HA -0.253 4.098 4.350 0.001 0.000 0.191 199 E C 1.981 178.598 176.600 0.029 0.000 0.985 199 E CA 1.080 57.491 56.400 0.020 0.000 0.801 199 E CB 0.048 29.756 29.700 0.014 0.000 0.750 199 E HN 0.343 nan 8.360 nan 0.000 0.452 200 E N 1.415 121.639 120.200 0.040 0.000 2.077 200 E HA -0.163 4.187 4.350 0.001 0.000 0.193 200 E C 1.885 178.535 176.600 0.084 0.000 0.989 200 E CA 1.409 57.842 56.400 0.054 0.000 0.800 200 E CB -0.230 29.501 29.700 0.052 0.000 0.746 200 E HN 0.212 nan 8.360 nan 0.000 0.452 201 A N 0.813 123.698 122.820 0.108 0.000 1.908 201 A HA -0.120 4.201 4.320 0.001 0.000 0.218 201 A C 2.458 180.087 177.584 0.075 0.000 1.181 201 A CA 2.341 54.501 52.037 0.205 0.000 0.627 201 A CB -1.095 18.038 19.000 0.222 0.000 0.818 201 A HN 0.414 nan 8.150 nan 0.000 0.445 202 A N -0.470 122.355 122.820 0.009 0.000 1.930 202 A HA -0.105 4.215 4.320 0.001 0.000 0.217 202 A C 2.100 179.648 177.584 -0.061 0.000 1.175 202 A CA 1.652 53.649 52.037 -0.066 0.000 0.627 202 A CB -0.379 18.598 19.000 -0.039 0.000 0.815 202 A HN 0.545 nan 8.150 nan 0.000 0.443 203 K N -0.366 120.030 120.400 -0.007 0.000 2.032 203 K HA -0.096 4.224 4.320 0.001 0.000 0.209 203 K C 1.884 178.507 176.600 0.038 0.000 1.048 203 K CA 1.552 57.846 56.287 0.012 0.000 0.927 203 K CB -0.412 32.106 32.500 0.030 0.000 0.712 203 K HN 0.301 nan 8.250 nan 0.000 0.441 204 V N 1.348 121.308 119.914 0.077 0.000 2.358 204 V HA -0.236 3.885 4.120 0.001 0.000 0.246 204 V C 2.350 178.525 176.094 0.135 0.000 1.047 204 V CA 1.990 64.388 62.300 0.164 0.000 1.035 204 V CB -0.664 31.323 31.823 0.274 0.000 0.658 204 V HN 0.363 nan 8.190 nan 0.000 0.452 205 A N -0.069 122.629 122.820 -0.203 0.000 1.933 205 A HA -0.236 4.085 4.320 0.001 0.000 0.218 205 A C 2.089 179.688 177.584 0.025 0.000 1.175 205 A CA 1.914 53.648 52.037 -0.506 0.000 0.628 205 A CB -0.675 17.692 19.000 -1.056 0.000 0.814 205 A HN 0.610 nan 8.150 nan 0.000 0.444 206 N N -0.716 117.978 118.700 -0.011 0.000 2.396 206 N HA -0.065 4.675 4.740 0.001 0.000 0.180 206 N C 1.425 177.009 175.510 0.122 0.000 1.028 206 N CA 0.974 54.028 53.050 0.007 0.000 0.893 206 N CB -0.024 38.428 38.487 -0.059 0.000 0.967 206 N HN 0.538 nan 8.380 nan 0.000 0.440 207 K N -0.549 119.958 120.400 0.178 0.000 2.334 207 K HA 0.046 4.367 4.320 0.001 0.000 0.195 207 K C 0.700 177.466 176.600 0.276 0.000 1.045 207 K CA -0.289 56.114 56.287 0.193 0.000 1.004 207 K CB 0.206 32.796 32.500 0.151 0.000 0.837 207 K HN -0.048 nan 8.250 nan 0.000 0.510 208 F N 0.000 120.067 119.950 0.194 0.000 2.286 208 F HA 0.000 4.527 4.527 0.001 0.000 0.279 208 F CA 0.000 58.130 58.000 0.216 0.000 1.383 208 F CB 0.000 39.210 39.000 0.351 0.000 1.145 208 F HN 0.000 nan 8.300 nan 0.000 0.574