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 1h7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 H N 1.905 120.978 119.070 0.004 0.000 2.899 2 H HA 0.604 5.166 4.556 0.009 0.000 0.303 2 H C -0.682 174.650 175.328 0.007 0.000 1.042 2 H CA 1.214 57.263 56.048 0.002 0.000 1.479 2 H CB 0.688 30.448 29.762 -0.004 0.000 1.493 2 H HN 0.554 nan 8.280 nan 0.000 0.534 3 T N 3.685 117.937 114.554 -0.504 0.000 2.942 3 T HA 0.605 4.961 4.350 0.009 0.000 0.289 3 T C -0.233 174.223 174.700 -0.407 0.000 1.044 3 T CA -0.421 61.493 62.100 -0.311 0.000 1.023 3 T CB 1.464 70.254 68.868 -0.130 0.000 1.123 3 T HN 0.788 nan 8.240 nan 0.000 0.512 4 A N 1.606 124.331 122.820 -0.158 0.000 2.395 4 A HA 0.386 4.712 4.320 0.009 0.000 0.286 4 A C 0.268 177.807 177.584 -0.074 0.000 1.193 4 A CA -0.347 51.611 52.037 -0.133 0.000 0.852 4 A CB -0.316 18.672 19.000 -0.020 0.000 1.118 4 A HN 0.817 nan 8.150 nan 0.000 0.524 5 E N 2.269 122.353 120.200 -0.193 0.000 2.283 5 E HA 0.484 4.840 4.350 0.009 0.000 0.278 5 E C -1.604 174.850 176.600 -0.243 0.000 1.027 5 E CA -0.222 56.120 56.400 -0.097 0.000 0.843 5 E CB 0.485 30.139 29.700 -0.077 0.000 1.062 5 E HN 0.492 nan 8.360 nan 0.000 0.401 6 F N 4.444 124.381 119.950 -0.021 0.000 2.499 6 F HA 0.322 4.854 4.527 0.009 0.000 0.333 6 F C -0.138 175.657 175.800 -0.009 0.000 1.138 6 F CA -0.706 57.287 58.000 -0.012 0.000 0.945 6 F CB 1.062 40.054 39.000 -0.014 0.000 1.181 6 F HN 0.299 nan 8.300 nan 0.000 0.435 7 L N 2.131 123.424 121.223 0.117 0.000 2.417 7 L HA 0.246 4.591 4.340 0.009 0.000 0.268 7 L C 0.496 177.416 176.870 0.084 0.000 1.158 7 L CA -0.554 54.331 54.840 0.076 0.000 0.819 7 L CB 0.766 42.848 42.059 0.038 0.000 1.112 7 L HN 0.569 nan 8.230 nan 0.000 0.458 8 E N 1.083 121.317 120.200 0.057 0.000 2.417 8 E HA 0.020 4.376 4.350 0.009 0.000 0.261 8 E C -0.414 176.208 176.600 0.037 0.000 1.000 8 E CA 0.307 56.732 56.400 0.042 0.000 0.919 8 E CB 0.699 30.416 29.700 0.028 0.000 0.955 8 E HN 0.491 nan 8.360 nan 0.000 0.455 9 T N 3.148 117.723 114.554 0.035 0.000 2.932 9 T HA 0.331 4.687 4.350 0.009 0.000 0.289 9 T C -0.671 174.042 174.700 0.021 0.000 1.039 9 T CA -0.745 61.373 62.100 0.030 0.000 1.024 9 T CB 0.937 69.828 68.868 0.039 0.000 1.090 9 T HN 0.470 nan 8.240 nan 0.000 0.496 10 E N 1.978 122.189 120.200 0.018 0.000 2.280 10 E HA 0.446 4.802 4.350 0.009 0.000 0.264 10 E C -2.234 174.373 176.600 0.012 0.000 1.064 10 E CA -1.903 54.505 56.400 0.013 0.000 0.900 10 E CB 0.470 30.177 29.700 0.012 0.000 1.123 10 E HN 0.462 nan 8.360 nan 0.000 0.418 11 P HA -0.011 nan 4.420 nan 0.000 0.267 11 P C -0.803 176.503 177.300 0.010 0.000 1.200 11 P CA 0.038 63.143 63.100 0.008 0.000 0.772 11 P CB 0.232 31.936 31.700 0.006 0.000 0.855 12 T N 2.809 117.368 114.554 0.010 0.000 2.908 12 T HA 0.029 4.384 4.350 0.009 0.000 0.301 12 T C 0.291 174.998 174.700 0.011 0.000 1.019 12 T CA -0.018 62.089 62.100 0.011 0.000 1.152 12 T CB -0.027 68.847 68.868 0.009 0.000 0.966 12 T HN 0.342 nan 8.240 nan 0.000 0.540 13 E N 2.860 123.068 120.200 0.013 0.000 2.283 13 E HA 0.195 4.550 4.350 0.009 0.000 0.278 13 E C 1.128 177.737 176.600 0.015 0.000 1.027 13 E CA -0.402 56.006 56.400 0.013 0.000 0.843 13 E CB 1.450 31.158 29.700 0.014 0.000 1.062 13 E HN 0.555 nan 8.360 nan 0.000 0.401 14 I N 1.824 122.402 120.570 0.014 0.000 2.208 14 I HA -0.347 3.829 4.170 0.009 0.000 0.245 14 I C 2.516 178.645 176.117 0.021 0.000 1.097 14 I CA 1.693 63.003 61.300 0.016 0.000 1.363 14 I CB -0.261 37.748 38.000 0.015 0.000 1.051 14 I HN 0.503 nan 8.210 nan 0.000 0.413 15 S N -0.484 115.228 115.700 0.020 0.000 2.440 15 S HA -0.172 4.304 4.470 0.009 0.000 0.238 15 S C 1.925 176.540 174.600 0.026 0.000 1.010 15 S CA 1.588 59.802 58.200 0.022 0.000 0.972 15 S CB -0.523 62.688 63.200 0.019 0.000 0.774 15 S HN 0.376 nan 8.310 nan 0.000 0.501 16 S N 0.624 116.339 115.700 0.025 0.000 2.489 16 S HA 0.180 4.656 4.470 0.009 0.000 0.228 16 S C 0.484 175.106 174.600 0.037 0.000 0.995 16 S CA 0.264 58.482 58.200 0.029 0.000 0.934 16 S CB -0.078 63.137 63.200 0.025 0.000 0.771 16 S HN 0.427 nan 8.310 nan 0.000 0.522 17 V N 3.170 123.105 119.914 0.035 0.000 2.320 17 V HA 0.238 4.364 4.120 0.009 0.000 0.265 17 V C 0.428 176.556 176.094 0.056 0.000 1.048 17 V CA -0.051 62.271 62.300 0.037 0.000 0.865 17 V CB 0.875 32.712 31.823 0.022 0.000 1.043 17 V HN 0.228 nan 8.190 nan 0.000 0.474 18 L N 4.012 125.287 121.223 0.088 0.000 2.463 18 L HA 0.256 4.602 4.340 0.009 0.000 0.219 18 L C 2.409 179.389 176.870 0.183 0.000 1.088 18 L CA 1.530 56.462 54.840 0.153 0.000 0.849 18 L CB -0.555 41.624 42.059 0.201 0.000 1.012 18 L HN 0.640 nan 8.230 nan 0.000 0.468 19 A N -0.110 122.734 122.820 0.040 0.000 2.019 19 A HA -0.086 4.240 4.320 0.009 0.000 0.219 19 A C 2.336 179.800 177.584 -0.200 0.000 1.164 19 A CA 1.462 53.363 52.037 -0.227 0.000 0.644 19 A CB -1.131 17.740 19.000 -0.216 0.000 0.805 19 A HN 0.401 nan 8.150 nan 0.000 0.449 20 G N -0.715 108.052 108.800 -0.054 0.000 2.498 20 G HA2 0.066 4.032 3.960 0.009 0.000 0.219 20 G HA3 0.066 4.032 3.960 0.009 0.000 0.219 20 G C 1.231 176.143 174.900 0.019 0.000 1.119 20 G CA 1.052 46.136 45.100 -0.027 0.000 0.766 20 G HN 0.705 nan 8.290 nan 0.000 0.552 21 G N -0.544 108.320 108.800 0.106 0.000 2.939 21 G HA2 0.250 4.216 3.960 0.009 0.000 0.210 21 G HA3 0.250 4.216 3.960 0.009 0.000 0.210 21 G C 0.666 175.716 174.900 0.251 0.000 1.160 21 G CA 0.608 45.819 45.100 0.185 0.000 0.770 21 G HN 0.712 nan 8.290 nan 0.000 0.543 22 Y N -1.131 119.172 120.300 0.004 0.000 2.811 22 Y HA 0.299 4.855 4.550 0.010 0.000 0.245 22 Y C 0.627 176.519 175.900 -0.013 0.000 1.041 22 Y CA -1.034 57.063 58.100 -0.004 0.000 1.110 22 Y CB -0.790 37.674 38.460 0.007 0.000 1.212 22 Y HN 0.087 nan 8.280 nan 0.000 0.635 23 N N -0.858 117.774 118.700 -0.114 0.000 2.314 23 N HA 0.062 4.807 4.740 0.009 0.000 0.200 23 N C -0.273 175.222 175.510 -0.024 0.000 1.135 23 N CA 0.149 53.120 53.050 -0.131 0.000 0.835 23 N CB 0.124 38.519 38.487 -0.153 0.000 0.989 23 N HN 0.545 nan 8.380 nan 0.000 0.478 24 H N -0.795 118.204 119.070 -0.118 0.000 2.930 24 H HA 0.249 4.811 4.556 0.009 0.000 0.371 24 H C -2.291 172.964 175.328 -0.120 0.000 1.169 24 H CA -1.631 54.339 56.048 -0.130 0.000 1.157 24 H CB 2.505 32.159 29.762 -0.181 0.000 1.789 24 H HN -0.250 nan 8.280 nan 0.000 0.547 25 P HA -0.165 nan 4.420 nan 0.000 0.216 25 P C 1.671 178.978 177.300 0.011 0.000 1.153 25 P CA 0.862 63.881 63.100 -0.134 0.000 0.858 25 P CB 0.312 31.871 31.700 -0.235 0.000 0.789 26 L N -1.123 120.217 121.223 0.195 0.000 2.093 26 L HA -0.099 4.246 4.340 0.009 0.000 0.208 26 L C 2.166 178.889 176.870 -0.246 0.000 1.085 26 L CA 1.623 56.447 54.840 -0.026 0.000 0.755 26 L CB -1.212 40.758 42.059 -0.148 0.000 0.904 26 L HN -0.129 nan 8.230 nan 0.000 0.435 27 L N -0.886 120.166 121.223 -0.285 0.000 2.131 27 L HA -0.177 4.168 4.340 0.009 0.000 0.210 27 L C 2.643 179.534 176.870 0.035 0.000 1.092 27 L CA 1.098 55.791 54.840 -0.246 0.000 0.759 27 L CB -0.531 41.437 42.059 -0.153 0.000 0.903 27 L HN 0.248 nan 8.230 nan 0.000 0.435 28 R N -0.356 120.170 120.500 0.043 0.000 2.189 28 R HA -0.142 4.203 4.340 0.009 0.000 0.223 28 R C 2.194 178.548 176.300 0.089 0.000 1.092 28 R CA 0.867 57.011 56.100 0.075 0.000 0.989 28 R CB -0.134 30.197 30.300 0.052 0.000 0.876 28 R HN 0.507 nan 8.270 nan 0.000 0.457 29 Q N -0.770 119.095 119.800 0.108 0.000 2.062 29 Q HA -0.130 4.215 4.340 0.009 0.000 0.196 29 Q C 1.501 177.669 176.000 0.280 0.000 0.967 29 Q CA 1.044 56.947 55.803 0.166 0.000 0.832 29 Q CB -0.012 28.830 28.738 0.174 0.000 0.899 29 Q HN 0.317 nan 8.270 nan 0.000 0.442 30 W N 1.317 122.638 121.300 0.036 0.000 2.331 30 W HA -0.174 4.492 4.660 0.010 0.000 0.291 30 W C 1.906 178.440 176.519 0.025 0.000 1.214 30 W CA 0.865 58.227 57.345 0.029 0.000 1.228 30 W CB -0.362 29.117 29.460 0.030 0.000 1.135 30 W HN 0.233 nan 8.180 nan 0.000 0.537 31 Q N -0.044 119.908 119.800 0.252 0.000 2.451 31 Q HA 0.003 4.349 4.340 0.009 0.000 0.206 31 Q C 0.962 177.014 176.000 0.087 0.000 0.947 31 Q CA 0.732 56.621 55.803 0.143 0.000 0.937 31 Q CB -0.545 28.251 28.738 0.097 0.000 1.025 31 Q HN 0.264 nan 8.270 nan 0.000 0.511 32 S N 0.193 115.950 115.700 0.096 0.000 2.528 32 S HA 0.161 4.637 4.470 0.009 0.000 0.277 32 S C 0.712 175.341 174.600 0.049 0.000 1.297 32 S CA -0.493 57.745 58.200 0.063 0.000 1.052 32 S CB 1.204 64.445 63.200 0.069 0.000 0.917 32 S HN 0.126 nan 8.310 nan 0.000 0.492 33 E N 1.469 121.689 120.200 0.033 0.000 2.371 33 E HA 0.044 4.400 4.350 0.009 0.000 0.194 33 E C 0.749 177.362 176.600 0.021 0.000 1.012 33 E CA 0.293 56.706 56.400 0.022 0.000 0.860 33 E CB 0.174 29.885 29.700 0.018 0.000 0.811 33 E HN 0.727 nan 8.360 nan 0.000 0.502 34 R N 1.097 121.614 120.500 0.029 0.000 2.515 34 R HA 0.135 4.481 4.340 0.009 0.000 0.278 34 R C -1.417 174.906 176.300 0.039 0.000 1.107 34 R CA -0.363 55.753 56.100 0.027 0.000 0.945 34 R CB 1.223 31.537 30.300 0.023 0.000 1.219 34 R HN -0.122 nan 8.270 nan 0.000 0.434 35 Q N 3.095 122.920 119.800 0.042 0.000 2.235 35 Q HA 0.239 4.585 4.340 0.009 0.000 0.250 35 Q C -0.498 175.534 176.000 0.053 0.000 0.909 35 Q CA -1.030 54.808 55.803 0.060 0.000 0.910 35 Q CB 1.852 30.631 28.738 0.068 0.000 1.223 35 Q HN 0.440 nan 8.270 nan 0.000 0.432 36 L N 2.725 123.991 121.223 0.073 0.000 2.477 36 L HA 0.165 4.510 4.340 0.009 0.000 0.272 36 L C -0.420 176.487 176.870 0.063 0.000 1.157 36 L CA 0.847 55.716 54.840 0.049 0.000 0.889 36 L CB 0.292 42.383 42.059 0.055 0.000 1.158 36 L HN 0.758 nan 8.230 nan 0.000 0.473 37 T N 0.937 115.505 114.554 0.024 0.000 2.916 37 T HA 0.433 4.789 4.350 0.009 0.000 0.292 37 T C 0.908 175.610 174.700 0.004 0.000 1.064 37 T CA -0.861 61.258 62.100 0.030 0.000 1.011 37 T CB 1.364 70.242 68.868 0.017 0.000 1.152 37 T HN 0.585 nan 8.240 nan 0.000 0.510 38 K N 0.854 121.265 120.400 0.018 0.000 2.063 38 K HA -0.153 4.173 4.320 0.009 0.000 0.208 38 K C 2.095 178.677 176.600 -0.030 0.000 1.048 38 K CA 2.010 58.299 56.287 0.002 0.000 0.928 38 K CB -0.298 32.209 32.500 0.012 0.000 0.713 38 K HN 0.795 nan 8.250 nan 0.000 0.442 39 N N 0.244 118.923 118.700 -0.036 0.000 2.550 39 N HA -0.125 4.621 4.740 0.009 0.000 0.186 39 N C 1.370 176.831 175.510 -0.083 0.000 1.110 39 N CA 0.460 53.473 53.050 -0.061 0.000 0.912 39 N CB -0.075 38.373 38.487 -0.064 0.000 0.968 39 N HN 0.211 nan 8.380 nan 0.000 0.448 40 M N 0.615 120.171 119.600 -0.073 0.000 2.595 40 M HA 0.174 4.660 4.480 0.009 0.000 0.248 40 M C 0.160 176.401 176.300 -0.097 0.000 1.119 40 M CA 0.386 55.633 55.300 -0.088 0.000 1.079 40 M CB 0.190 32.747 32.600 -0.073 0.000 1.472 40 M HN 0.087 nan 8.290 nan 0.000 0.501 41 L N 1.452 122.625 121.223 -0.084 0.000 2.305 41 L HA 0.410 4.756 4.340 0.009 0.000 0.281 41 L C -0.515 176.322 176.870 -0.056 0.000 1.085 41 L CA -0.267 54.529 54.840 -0.074 0.000 0.813 41 L CB 0.820 42.844 42.059 -0.058 0.000 1.157 41 L HN 0.106 nan 8.230 nan 0.000 0.436 42 I N 3.348 123.882 120.570 -0.060 0.000 2.418 42 I HA 0.280 4.456 4.170 0.009 0.000 0.287 42 I C -0.855 175.275 176.117 0.021 0.000 1.008 42 I CA -0.365 60.911 61.300 -0.041 0.000 1.104 42 I CB 1.955 39.887 38.000 -0.113 0.000 1.264 42 I HN 0.334 nan 8.210 nan 0.000 0.438 43 F N 9.282 129.168 119.950 -0.107 0.000 2.411 43 F HA 0.601 5.133 4.527 0.009 0.000 0.352 43 F C -2.454 173.309 175.800 -0.063 0.000 1.123 43 F CA -3.312 54.636 58.000 -0.087 0.000 1.044 43 F CB 1.137 40.125 39.000 -0.020 0.000 1.135 43 F HN 0.191 nan 8.300 nan 0.000 0.461 44 P HA 0.264 nan 4.420 nan 0.000 0.271 44 P C -1.067 175.828 177.300 -0.675 0.000 1.216 44 P CA 0.060 62.916 63.100 -0.408 0.000 0.776 44 P CB 0.727 32.271 31.700 -0.260 0.000 0.881 45 L N 3.275 124.245 121.223 -0.421 0.000 2.362 45 L HA 0.476 4.821 4.340 0.009 0.000 0.275 45 L C -0.467 176.196 176.870 -0.344 0.000 0.998 45 L CA -0.618 54.029 54.840 -0.321 0.000 0.820 45 L CB 1.227 43.220 42.059 -0.111 0.000 1.270 45 L HN 0.272 nan 8.230 nan 0.000 0.415 46 F N 4.164 124.104 119.950 -0.017 0.000 2.313 46 F HA 0.392 4.924 4.527 0.009 0.000 0.369 46 F C 0.184 175.951 175.800 -0.054 0.000 1.109 46 F CA -0.621 57.368 58.000 -0.018 0.000 1.132 46 F CB 0.854 39.774 39.000 -0.133 0.000 1.291 46 F HN 0.165 nan 8.300 nan 0.000 0.496 47 I N 2.330 122.965 120.570 0.109 0.000 2.315 47 I HA 0.170 4.345 4.170 0.009 0.000 0.291 47 I C 0.492 176.632 176.117 0.039 0.000 1.006 47 I CA -0.264 61.062 61.300 0.044 0.000 1.265 47 I CB 1.109 39.122 38.000 0.022 0.000 1.387 47 I HN 0.398 nan 8.210 nan 0.000 0.475 48 S N 3.825 119.528 115.700 0.005 0.000 2.601 48 S HA 0.146 4.622 4.470 0.009 0.000 0.271 48 S C 0.847 175.446 174.600 -0.002 0.000 1.305 48 S CA -0.525 57.669 58.200 -0.010 0.000 1.022 48 S CB 0.716 63.898 63.200 -0.030 0.000 0.940 48 S HN 0.662 nan 8.310 nan 0.000 0.525 49 D N 1.702 122.103 120.400 0.001 0.000 2.328 49 D HA 0.009 4.654 4.640 0.009 0.000 0.221 49 D C 0.095 176.393 176.300 -0.003 0.000 1.072 49 D CA -0.020 53.985 54.000 0.008 0.000 0.850 49 D CB -0.450 40.364 40.800 0.023 0.000 0.922 49 D HN 0.312 nan 8.370 nan 0.000 0.516 50 N N 1.387 120.079 118.700 -0.013 0.000 2.462 50 N HA 0.140 4.886 4.740 0.009 0.000 0.242 50 N C -1.916 173.583 175.510 -0.019 0.000 1.010 50 N CA -2.017 51.024 53.050 -0.015 0.000 0.939 50 N CB 1.744 40.221 38.487 -0.017 0.000 1.127 50 N HN -0.200 nan 8.380 nan 0.000 0.509 51 P HA -0.028 nan 4.420 nan 0.000 0.223 51 P C -0.192 177.083 177.300 -0.042 0.000 1.144 51 P CA 1.120 64.195 63.100 -0.041 0.000 0.783 51 P CB 0.380 32.058 31.700 -0.037 0.000 0.771 52 D N -1.668 118.718 120.400 -0.022 0.000 2.395 52 D HA 0.058 4.704 4.640 0.009 0.000 0.213 52 D C 0.039 176.350 176.300 0.018 0.000 1.110 52 D CA -0.009 53.983 54.000 -0.012 0.000 0.835 52 D CB -0.090 40.703 40.800 -0.011 0.000 0.965 52 D HN 0.118 nan 8.370 nan 0.000 0.505 53 D N 0.136 120.548 120.400 0.019 0.000 2.472 53 D HA 0.037 4.683 4.640 0.009 0.000 0.237 53 D C -0.558 175.824 176.300 0.136 0.000 1.141 53 D CA 0.526 54.548 54.000 0.037 0.000 0.875 53 D CB 0.445 41.240 40.800 -0.008 0.000 1.192 53 D HN -0.068 nan 8.370 nan 0.000 0.450 54 F N 1.442 121.347 119.950 -0.075 0.000 2.806 54 F HA 0.116 4.649 4.527 0.009 0.000 0.394 54 F C -0.811 174.945 175.800 -0.073 0.000 1.352 54 F CA -0.325 57.623 58.000 -0.086 0.000 1.122 54 F CB 0.511 39.472 39.000 -0.065 0.000 2.253 54 F HN 0.050 nan 8.300 nan 0.000 0.553 55 T N 2.140 116.564 114.554 -0.216 0.000 2.744 55 T HA 0.283 4.638 4.350 0.009 0.000 0.291 55 T C -0.154 174.385 174.700 -0.268 0.000 0.957 55 T CA -0.545 61.445 62.100 -0.183 0.000 1.002 55 T CB 0.844 69.631 68.868 -0.135 0.000 0.919 55 T HN 0.338 nan 8.240 nan 0.000 0.468 56 E N 2.896 122.969 120.200 -0.211 0.000 2.384 56 E HA 0.201 4.556 4.350 0.009 0.000 0.266 56 E C -0.476 176.009 176.600 -0.192 0.000 1.012 56 E CA -0.253 56.025 56.400 -0.204 0.000 0.901 56 E CB 0.651 30.276 29.700 -0.125 0.000 0.967 56 E HN 0.529 nan 8.360 nan 0.000 0.435 57 I N 3.582 124.021 120.570 -0.217 0.000 2.291 57 I HA -0.013 4.163 4.170 0.009 0.000 0.292 57 I C 0.787 176.796 176.117 -0.181 0.000 1.064 57 I CA -0.162 60.996 61.300 -0.238 0.000 1.269 57 I CB 0.648 38.439 38.000 -0.349 0.000 1.418 57 I HN 0.530 nan 8.210 nan 0.000 0.485 58 D N 2.736 123.046 120.400 -0.151 0.000 2.160 58 D HA -0.249 4.396 4.640 0.009 0.000 0.189 58 D C 2.189 178.424 176.300 -0.109 0.000 1.003 58 D CA 2.356 56.287 54.000 -0.114 0.000 0.846 58 D CB 0.103 40.844 40.800 -0.098 0.000 0.949 58 D HN 0.603 nan 8.370 nan 0.000 0.446 59 S N -1.141 114.488 115.700 -0.117 0.000 2.515 59 S HA -0.039 4.436 4.470 0.009 0.000 0.231 59 S C 0.710 175.257 174.600 -0.089 0.000 0.987 59 S CA -0.082 58.060 58.200 -0.096 0.000 0.936 59 S CB 0.111 63.256 63.200 -0.091 0.000 0.766 59 S HN 0.141 nan 8.310 nan 0.000 0.528 60 L N 2.822 123.978 121.223 -0.111 0.000 2.356 60 L HA 0.576 4.922 4.340 0.009 0.000 0.264 60 L C -2.848 174.019 176.870 -0.005 0.000 1.029 60 L CA -2.399 52.410 54.840 -0.051 0.000 0.897 60 L CB 1.192 43.138 42.059 -0.190 0.000 1.256 60 L HN -0.120 nan 8.230 nan 0.000 0.444 61 P HA 0.119 nan 4.420 nan 0.000 0.264 61 P C -0.055 177.266 177.300 0.035 0.000 1.183 61 P CA 0.453 63.462 63.100 -0.152 0.000 0.763 61 P CB 0.340 31.673 31.700 -0.611 0.000 0.807 62 N N -0.112 118.599 118.700 0.020 0.000 2.778 62 N HA -0.155 4.591 4.740 0.009 0.000 0.249 62 N C -0.446 175.157 175.510 0.155 0.000 1.069 62 N CA 1.014 54.128 53.050 0.107 0.000 0.831 62 N CB -1.019 37.572 38.487 0.172 0.000 1.142 62 N HN 0.355 nan 8.380 nan 0.000 0.573 63 I N 1.179 121.799 120.570 0.083 0.000 2.441 63 I HA 0.307 4.482 4.170 0.009 0.000 0.295 63 I C 0.351 176.393 176.117 -0.126 0.000 0.994 63 I CA -0.364 60.970 61.300 0.058 0.000 1.144 63 I CB 1.770 39.800 38.000 0.048 0.000 1.314 63 I HN -0.075 nan 8.210 nan 0.000 0.445 64 N N 3.903 122.459 118.700 -0.240 0.000 2.402 64 N HA 0.494 5.240 4.740 0.009 0.000 0.294 64 N C -0.388 174.924 175.510 -0.330 0.000 1.203 64 N CA -0.843 51.945 53.050 -0.437 0.000 0.838 64 N CB 1.603 39.508 38.487 -0.970 0.000 1.306 64 N HN 0.439 nan 8.380 nan 0.000 0.510 65 R N 1.306 121.617 120.500 -0.316 0.000 2.265 65 R HA 0.518 4.864 4.340 0.009 0.000 0.314 65 R C -1.098 175.081 176.300 -0.202 0.000 1.053 65 R CA -0.147 55.838 56.100 -0.192 0.000 0.931 65 R CB 0.128 30.319 30.300 -0.181 0.000 1.024 65 R HN 0.573 nan 8.270 nan 0.000 0.457 66 I N 3.313 123.813 120.570 -0.118 0.000 2.533 66 I HA 0.369 4.545 4.170 0.009 0.000 0.290 66 I C 0.477 176.581 176.117 -0.023 0.000 1.056 66 I CA -1.052 60.215 61.300 -0.055 0.000 1.057 66 I CB 2.307 40.260 38.000 -0.079 0.000 1.240 66 I HN 0.794 nan 8.210 nan 0.000 0.423 67 G N 3.331 112.127 108.800 -0.006 0.000 2.504 67 G HA2 0.419 4.385 3.960 0.009 0.000 0.288 67 G HA3 0.419 4.385 3.960 0.009 0.000 0.288 67 G C 0.878 175.709 174.900 -0.116 0.000 1.182 67 G CA -0.483 44.589 45.100 -0.047 0.000 0.894 67 G HN 0.427 nan 8.290 nan 0.000 0.521 68 V N 1.118 120.926 119.914 -0.176 0.000 2.392 68 V HA -0.194 3.932 4.120 0.009 0.000 0.249 68 V C 2.249 178.040 176.094 -0.506 0.000 1.059 68 V CA 1.746 63.816 62.300 -0.382 0.000 1.051 68 V CB -0.358 31.297 31.823 -0.281 0.000 0.658 68 V HN 0.647 nan 8.190 nan 0.000 0.455 69 N N 0.128 118.669 118.700 -0.265 0.000 2.571 69 N HA -0.036 4.709 4.740 0.009 0.000 0.189 69 N C 1.472 176.883 175.510 -0.166 0.000 1.154 69 N CA 0.495 53.422 53.050 -0.204 0.000 0.907 69 N CB -0.054 38.372 38.487 -0.102 0.000 0.977 69 N HN 0.402 nan 8.380 nan 0.000 0.449 70 R N -0.220 120.184 120.500 -0.159 0.000 2.404 70 R HA 0.290 4.635 4.340 0.009 0.000 0.237 70 R C 1.852 178.132 176.300 -0.032 0.000 0.907 70 R CA -0.191 55.850 56.100 -0.097 0.000 1.063 70 R CB -0.110 30.172 30.300 -0.030 0.000 1.134 70 R HN 0.220 nan 8.270 nan 0.000 0.529 71 L N 0.727 121.884 121.223 -0.109 0.000 2.109 71 L HA -0.070 4.275 4.340 0.009 0.000 0.207 71 L C 2.536 179.622 176.870 0.361 0.000 1.086 71 L CA 1.321 56.201 54.840 0.066 0.000 0.760 71 L CB -0.225 41.703 42.059 -0.219 0.000 0.910 71 L HN 0.117 nan 8.230 nan 0.000 0.437 72 K N 0.154 120.795 120.400 0.402 0.000 2.002 72 K HA -0.220 4.105 4.320 0.009 0.000 0.209 72 K C 1.590 178.416 176.600 0.376 0.000 1.048 72 K CA 1.912 58.542 56.287 0.571 0.000 0.930 72 K CB 0.015 32.711 32.500 0.326 0.000 0.714 72 K HN 0.170 nan 8.250 nan 0.000 0.438 73 D N -0.612 119.908 120.400 0.200 0.000 2.218 73 D HA -0.152 4.494 4.640 0.009 0.000 0.204 73 D C 1.528 177.916 176.300 0.145 0.000 0.976 73 D CA 0.818 54.890 54.000 0.121 0.000 0.853 73 D CB -0.072 40.738 40.800 0.016 0.000 0.939 73 D HN 0.307 nan 8.370 nan 0.000 0.481 74 Y N 0.562 120.903 120.300 0.070 0.000 2.269 74 Y HA 0.070 4.626 4.550 0.009 0.000 0.294 74 Y C 1.967 177.932 175.900 0.108 0.000 1.120 74 Y CA 1.002 59.171 58.100 0.116 0.000 1.159 74 Y CB -0.124 38.474 38.460 0.230 0.000 1.024 74 Y HN -0.116 nan 8.280 nan 0.000 0.532 75 L N -0.003 121.278 121.223 0.096 0.000 2.341 75 L HA -0.076 4.269 4.340 0.009 0.000 0.214 75 L C 2.379 179.123 176.870 -0.209 0.000 1.115 75 L CA 0.834 55.566 54.840 -0.181 0.000 0.820 75 L CB -0.344 41.465 42.059 -0.416 0.000 0.944 75 L HN 0.113 nan 8.230 nan 0.000 0.452 76 K N 0.850 121.285 120.400 0.058 0.000 2.009 76 K HA -0.160 4.165 4.320 0.009 0.000 0.210 76 K C -0.514 176.104 176.600 0.031 0.000 1.049 76 K CA 1.692 58.075 56.287 0.160 0.000 0.929 76 K CB -0.715 31.916 32.500 0.217 0.000 0.714 76 K HN 0.165 nan 8.250 nan 0.000 0.440 77 P HA -0.142 nan 4.420 nan 0.000 0.221 77 P C 1.295 178.535 177.300 -0.100 0.000 1.150 77 P CA 1.232 64.301 63.100 -0.052 0.000 0.800 77 P CB 0.015 31.676 31.700 -0.066 0.000 0.787 78 L N -0.745 120.378 121.223 -0.167 0.000 2.027 78 L HA -0.106 4.240 4.340 0.009 0.000 0.206 78 L C 2.728 179.515 176.870 -0.137 0.000 1.074 78 L CA 1.191 55.914 54.840 -0.195 0.000 0.745 78 L CB -1.200 40.697 42.059 -0.270 0.000 0.898 78 L HN -0.181 nan 8.230 nan 0.000 0.433 79 V N 0.230 120.064 119.914 -0.134 0.000 2.407 79 V HA -0.283 3.843 4.120 0.009 0.000 0.248 79 V C 2.744 178.828 176.094 -0.016 0.000 1.055 79 V CA 1.752 64.006 62.300 -0.076 0.000 1.049 79 V CB -0.749 31.032 31.823 -0.070 0.000 0.662 79 V HN 0.479 nan 8.190 nan 0.000 0.455 80 A N -0.465 122.353 122.820 -0.003 0.000 1.972 80 A HA -0.213 4.113 4.320 0.009 0.000 0.219 80 A C 2.129 179.709 177.584 -0.007 0.000 1.169 80 A CA 1.647 53.691 52.037 0.012 0.000 0.635 80 A CB -0.354 18.657 19.000 0.019 0.000 0.810 80 A HN 0.556 nan 8.150 nan 0.000 0.446 81 K N -1.467 118.913 120.400 -0.032 0.000 2.458 81 K HA 0.257 4.582 4.320 0.009 0.000 0.194 81 K C 0.847 177.428 176.600 -0.032 0.000 1.024 81 K CA 0.454 56.720 56.287 -0.035 0.000 1.108 81 K CB 0.058 32.520 32.500 -0.063 0.000 0.846 81 K HN 0.633 nan 8.250 nan 0.000 0.518 82 G N 1.265 110.048 108.800 -0.028 0.000 2.175 82 G HA2 -0.199 3.767 3.960 0.009 0.000 0.182 82 G HA3 -0.199 3.767 3.960 0.009 0.000 0.182 82 G C -0.269 174.611 174.900 -0.033 0.000 1.003 82 G CA -0.614 44.474 45.100 -0.021 0.000 0.666 82 G HN 0.176 nan 8.290 nan 0.000 0.506 83 L N 1.269 122.460 121.223 -0.053 0.000 2.513 83 L HA 0.545 4.890 4.340 0.009 0.000 0.272 83 L C 1.492 178.344 176.870 -0.030 0.000 1.187 83 L CA 0.321 55.129 54.840 -0.054 0.000 0.895 83 L CB 0.476 42.487 42.059 -0.080 0.000 1.147 83 L HN 0.148 nan 8.230 nan 0.000 0.483 84 R N 1.989 122.476 120.500 -0.023 0.000 2.279 84 R HA 0.305 4.651 4.340 0.009 0.000 0.195 84 R C 0.023 176.335 176.300 0.019 0.000 0.905 84 R CA 0.268 56.358 56.100 -0.015 0.000 1.044 84 R CB 0.122 30.393 30.300 -0.049 0.000 1.056 84 R HN 0.649 nan 8.270 nan 0.000 0.535 85 S N 0.116 115.834 115.700 0.029 0.000 2.537 85 S HA 0.564 5.039 4.470 0.009 0.000 0.270 85 S C -1.130 173.511 174.600 0.068 0.000 1.142 85 S CA -0.617 57.629 58.200 0.076 0.000 0.870 85 S CB 1.611 64.858 63.200 0.079 0.000 1.112 85 S HN -0.015 nan 8.310 nan 0.000 0.466 86 V N 2.186 122.136 119.914 0.060 0.000 2.962 86 V HA 0.801 4.926 4.120 0.009 0.000 0.313 86 V C -0.739 175.341 176.094 -0.024 0.000 1.099 86 V CA -0.909 61.412 62.300 0.035 0.000 0.971 86 V CB 1.686 33.536 31.823 0.046 0.000 1.028 86 V HN 0.956 nan 8.190 nan 0.000 0.430 87 I N 3.069 123.597 120.570 -0.070 0.000 2.418 87 I HA 0.560 4.736 4.170 0.009 0.000 0.287 87 I C -1.069 174.938 176.117 -0.183 0.000 1.008 87 I CA -0.828 60.398 61.300 -0.124 0.000 1.104 87 I CB 1.309 39.248 38.000 -0.101 0.000 1.264 87 I HN 0.692 nan 8.210 nan 0.000 0.438 88 L N 7.551 128.619 121.223 -0.259 0.000 2.312 88 L HA 0.477 4.822 4.340 0.009 0.000 0.281 88 L C -1.166 175.456 176.870 -0.414 0.000 1.070 88 L CA -0.437 54.263 54.840 -0.234 0.000 0.805 88 L CB 1.063 43.008 42.059 -0.191 0.000 1.174 88 L HN 0.485 nan 8.230 nan 0.000 0.434 89 F N 0.334 120.218 119.950 -0.109 0.000 2.507 89 F HA 0.548 5.080 4.527 0.009 0.000 0.325 89 F C 0.751 176.580 175.800 0.048 0.000 1.116 89 F CA -0.673 57.335 58.000 0.013 0.000 0.930 89 F CB 1.988 41.014 39.000 0.043 0.000 1.146 89 F HN 0.396 nan 8.300 nan 0.000 0.447 90 G N 1.436 110.391 108.800 0.259 0.000 2.356 90 G HA2 0.519 4.484 3.960 0.009 0.000 0.298 90 G HA3 0.519 4.484 3.960 0.009 0.000 0.298 90 G C -1.062 173.871 174.900 0.054 0.000 1.145 90 G CA -0.496 44.718 45.100 0.189 0.000 0.850 90 G HN 0.486 nan 8.290 nan 0.000 0.487 91 V N 4.743 124.674 119.914 0.028 0.000 2.271 91 V HA 0.232 4.358 4.120 0.009 0.000 0.259 91 V C -2.071 173.988 176.094 -0.058 0.000 1.030 91 V CA -1.448 60.813 62.300 -0.064 0.000 0.957 91 V CB 0.948 32.734 31.823 -0.063 0.000 1.186 91 V HN 0.652 nan 8.190 nan 0.000 0.471 92 P HA 0.206 nan 4.420 nan 0.000 0.271 92 P C 0.407 177.685 177.300 -0.037 0.000 1.233 92 P CA 0.248 63.346 63.100 -0.003 0.000 0.764 92 P CB 1.467 33.208 31.700 0.068 0.000 0.825 93 L N 2.950 124.154 121.223 -0.031 0.000 2.638 93 L HA 0.237 4.582 4.340 0.009 0.000 0.232 93 L C 1.237 178.092 176.870 -0.026 0.000 1.099 93 L CA -0.263 54.552 54.840 -0.042 0.000 0.883 93 L CB -0.045 41.982 42.059 -0.052 0.000 1.136 93 L HN 0.277 nan 8.230 nan 0.000 0.492 94 I N 1.988 122.551 120.570 -0.011 0.000 2.683 94 I HA -0.001 4.175 4.170 0.009 0.000 0.286 94 I C -1.825 174.289 176.117 -0.005 0.000 1.175 94 I CA -1.463 59.834 61.300 -0.006 0.000 1.429 94 I CB 0.173 38.175 38.000 0.004 0.000 1.371 94 I HN -0.172 nan 8.210 nan 0.000 0.569 95 P HA 0.071 nan 4.420 nan 0.000 0.269 95 P C 0.622 177.922 177.300 -0.001 0.000 1.215 95 P CA 0.254 63.349 63.100 -0.008 0.000 0.780 95 P CB 0.596 32.290 31.700 -0.010 0.000 0.898 96 G N 1.090 109.889 108.800 -0.001 0.000 2.160 96 G HA2 -0.272 3.694 3.960 0.009 0.000 0.251 96 G HA3 -0.272 3.694 3.960 0.009 0.000 0.251 96 G C 0.877 175.782 174.900 0.010 0.000 1.008 96 G CA 0.667 45.769 45.100 0.003 0.000 0.724 96 G HN 0.507 nan 8.290 nan 0.000 0.514 97 T N -0.135 114.428 114.554 0.014 0.000 2.939 97 T HA 0.142 4.497 4.350 0.009 0.000 0.254 97 T C 1.330 176.055 174.700 0.042 0.000 1.041 97 T CA 1.051 63.171 62.100 0.034 0.000 1.142 97 T CB 0.156 69.052 68.868 0.046 0.000 0.874 97 T HN 0.485 nan 8.240 nan 0.000 0.452 98 K N 2.893 123.308 120.400 0.025 0.000 2.350 98 K HA 0.293 4.618 4.320 0.009 0.000 0.279 98 K C -0.583 176.014 176.600 -0.005 0.000 1.027 98 K CA -0.140 56.155 56.287 0.014 0.000 0.969 98 K CB 0.486 32.971 32.500 -0.025 0.000 0.954 98 K HN 0.387 nan 8.250 nan 0.000 0.474 99 D N 1.929 122.321 120.400 -0.014 0.000 2.626 99 D HA 0.206 4.851 4.640 0.009 0.000 0.278 99 D C -2.550 173.725 176.300 -0.042 0.000 1.211 99 D CA -2.130 51.859 54.000 -0.017 0.000 0.903 99 D CB 0.994 41.795 40.800 0.001 0.000 1.408 99 D HN 0.024 nan 8.370 nan 0.000 0.454 100 P HA -0.038 nan 4.420 nan 0.000 0.221 100 P C 1.166 178.515 177.300 0.081 0.000 1.145 100 P CA 1.307 64.448 63.100 0.069 0.000 0.795 100 P CB 0.195 31.962 31.700 0.113 0.000 0.775 101 V N -5.854 114.077 119.914 0.029 0.000 3.376 101 V HA 0.543 4.669 4.120 0.009 0.000 0.313 101 V C 1.148 177.240 176.094 -0.003 0.000 1.393 101 V CA 0.150 62.461 62.300 0.017 0.000 1.125 101 V CB -0.925 30.896 31.823 -0.004 0.000 1.037 101 V HN 0.226 nan 8.190 nan 0.000 0.440 102 G N 0.994 109.794 108.800 0.000 0.000 2.305 102 G HA2 -0.317 3.649 3.960 0.009 0.000 0.287 102 G HA3 -0.317 3.649 3.960 0.009 0.000 0.287 102 G C 0.551 175.427 174.900 -0.040 0.000 1.036 102 G CA 0.865 45.977 45.100 0.020 0.000 0.887 102 G HN 0.529 nan 8.290 nan 0.000 0.505 103 T N 0.220 114.757 114.554 -0.028 0.000 2.685 103 T HA -0.106 4.250 4.350 0.009 0.000 0.268 103 T C 2.705 177.360 174.700 -0.076 0.000 1.034 103 T CA 2.409 64.481 62.100 -0.048 0.000 1.149 103 T CB -0.204 68.651 68.868 -0.021 0.000 0.860 103 T HN 1.304 nan 8.240 nan 0.000 0.449 104 A N 0.722 123.515 122.820 -0.044 0.000 2.206 104 A HA 0.442 4.768 4.320 0.009 0.000 0.211 104 A C 2.525 179.928 177.584 -0.303 0.000 1.158 104 A CA 1.258 53.266 52.037 -0.047 0.000 0.761 104 A CB -0.731 18.335 19.000 0.111 0.000 0.801 104 A HN 0.488 nan 8.150 nan 0.000 0.473 105 A N 1.326 123.773 122.820 -0.621 0.000 1.927 105 A HA -0.203 4.122 4.320 0.009 0.000 0.220 105 A C 1.313 178.590 177.584 -0.512 0.000 1.185 105 A CA 1.924 53.246 52.037 -1.190 0.000 0.639 105 A CB -0.444 18.110 19.000 -0.744 0.000 0.820 105 A HN 0.614 nan 8.150 nan 0.000 0.451 106 D N -1.003 119.229 120.400 -0.280 0.000 2.670 106 D HA 0.207 4.853 4.640 0.009 0.000 0.255 106 D C -0.360 175.916 176.300 -0.039 0.000 1.286 106 D CA -0.364 53.571 54.000 -0.107 0.000 0.830 106 D CB -0.466 40.218 40.800 -0.193 0.000 1.065 106 D HN 0.242 nan 8.370 nan 0.000 0.486 107 D N 1.645 122.020 120.400 -0.042 0.000 2.434 107 D HA 0.018 4.664 4.640 0.009 0.000 0.252 107 D C -1.284 175.032 176.300 0.025 0.000 1.185 107 D CA -1.666 52.331 54.000 -0.005 0.000 0.886 107 D CB 1.512 42.316 40.800 0.006 0.000 1.148 107 D HN -0.068 nan 8.370 nan 0.000 0.483 108 P HA -0.072 nan 4.420 nan 0.000 0.221 108 P C 0.550 177.870 177.300 0.033 0.000 1.145 108 P CA 0.997 64.115 63.100 0.031 0.000 0.795 108 P CB 0.152 31.865 31.700 0.021 0.000 0.775 109 A N -0.801 122.037 122.820 0.031 0.000 2.275 109 A HA 0.393 4.719 4.320 0.009 0.000 0.212 109 A C 1.368 178.977 177.584 0.041 0.000 1.201 109 A CA 0.309 52.365 52.037 0.033 0.000 0.843 109 A CB -0.819 18.197 19.000 0.027 0.000 0.873 109 A HN 0.264 nan 8.150 nan 0.000 0.492 110 G N -0.260 108.571 108.800 0.052 0.000 2.562 110 G HA2 0.420 4.385 3.960 0.009 0.000 0.275 110 G HA3 0.420 4.385 3.960 0.009 0.000 0.275 110 G C -1.134 173.807 174.900 0.068 0.000 1.196 110 G CA -0.841 44.304 45.100 0.076 0.000 0.908 110 G HN 0.064 nan 8.290 nan 0.000 0.524 111 P HA -0.093 nan 4.420 nan 0.000 0.217 111 P C 2.023 179.340 177.300 0.027 0.000 1.150 111 P CA 0.608 63.740 63.100 0.053 0.000 0.832 111 P CB 0.074 31.812 31.700 0.064 0.000 0.787 112 V N 0.453 120.379 119.914 0.020 0.000 2.237 112 V HA -0.220 3.905 4.120 0.009 0.000 0.245 112 V C 2.670 178.685 176.094 -0.132 0.000 1.046 112 V CA 1.754 63.982 62.300 -0.120 0.000 1.007 112 V CB -1.152 30.488 31.823 -0.305 0.000 0.638 112 V HN -0.029 nan 8.190 nan 0.000 0.445 113 I N -0.473 120.060 120.570 -0.063 0.000 2.394 113 I HA -0.203 3.973 4.170 0.009 0.000 0.251 113 I C 2.678 178.805 176.117 0.016 0.000 1.136 113 I CA 1.028 62.315 61.300 -0.022 0.000 1.425 113 I CB -0.364 37.660 38.000 0.041 0.000 1.079 113 I HN 0.315 nan 8.210 nan 0.000 0.425 114 Q N 0.465 120.285 119.800 0.033 0.000 2.079 114 Q HA -0.117 4.229 4.340 0.009 0.000 0.200 114 Q C 2.392 178.451 176.000 0.098 0.000 0.974 114 Q CA 1.787 57.627 55.803 0.062 0.000 0.840 114 Q CB -0.729 28.037 28.738 0.046 0.000 0.898 114 Q HN 0.591 nan 8.270 nan 0.000 0.430 115 G N 0.850 109.687 108.800 0.062 0.000 2.418 115 G HA2 -0.195 3.771 3.960 0.009 0.000 0.217 115 G HA3 -0.195 3.771 3.960 0.009 0.000 0.217 115 G C 1.600 176.583 174.900 0.139 0.000 1.158 115 G CA 0.531 45.693 45.100 0.104 0.000 0.771 115 G HN 0.289 nan 8.290 nan 0.000 0.545 116 I N 0.401 120.994 120.570 0.039 0.000 2.163 116 I HA -0.189 3.987 4.170 0.009 0.000 0.243 116 I C 2.821 178.981 176.117 0.072 0.000 1.085 116 I CA 1.180 62.491 61.300 0.018 0.000 1.347 116 I CB -0.121 37.841 38.000 -0.064 0.000 1.044 116 I HN 0.037 nan 8.210 nan 0.000 0.408 117 K N 0.307 120.761 120.400 0.091 0.000 2.026 117 K HA -0.202 4.123 4.320 0.009 0.000 0.208 117 K C 2.147 178.852 176.600 0.176 0.000 1.048 117 K CA 1.615 57.963 56.287 0.101 0.000 0.929 117 K CB -0.657 31.901 32.500 0.096 0.000 0.713 117 K HN 0.238 nan 8.250 nan 0.000 0.439 118 F N 1.996 122.024 119.950 0.131 0.000 2.069 118 F HA -0.179 4.354 4.527 0.009 0.000 0.298 118 F C 2.116 178.101 175.800 0.309 0.000 1.113 118 F CA 1.336 59.486 58.000 0.250 0.000 1.214 118 F CB -0.276 38.837 39.000 0.187 0.000 0.978 118 F HN -0.129 nan 8.300 nan 0.000 0.474 119 I N 0.113 120.883 120.570 0.334 0.000 2.226 119 I HA -0.273 3.902 4.170 0.009 0.000 0.245 119 I C 2.396 178.598 176.117 0.141 0.000 1.100 119 I CA 0.867 62.337 61.300 0.284 0.000 1.374 119 I CB -0.497 37.687 38.000 0.306 0.000 1.057 119 I HN 0.041 nan 8.210 nan 0.000 0.413 120 R N 0.569 121.116 120.500 0.078 0.000 2.127 120 R HA -0.175 4.171 4.340 0.009 0.000 0.238 120 R C 1.982 178.246 176.300 -0.061 0.000 1.134 120 R CA 1.208 57.321 56.100 0.021 0.000 0.975 120 R CB -0.615 29.674 30.300 -0.018 0.000 0.865 120 R HN 0.539 nan 8.270 nan 0.000 0.447 121 E N -0.828 119.287 120.200 -0.142 0.000 2.127 121 E HA -0.064 4.292 4.350 0.009 0.000 0.191 121 E C 1.241 177.507 176.600 -0.557 0.000 0.964 121 E CA 0.444 56.640 56.400 -0.340 0.000 0.832 121 E CB 0.136 29.583 29.700 -0.422 0.000 0.790 121 E HN 0.302 nan 8.360 nan 0.000 0.465 122 Y N -1.308 118.678 120.300 -0.523 0.000 2.448 122 Y HA 0.072 4.628 4.550 0.009 0.000 0.289 122 Y C 0.436 175.762 175.900 -0.957 0.000 1.114 122 Y CA 0.531 58.131 58.100 -0.833 0.000 1.235 122 Y CB 0.571 38.242 38.460 -1.314 0.000 1.045 122 Y HN -0.061 nan 8.280 nan 0.000 0.554 123 F N 0.177 120.101 119.950 -0.043 0.000 2.593 123 F HA 0.340 4.873 4.527 0.010 0.000 0.336 123 F C -2.011 173.797 175.800 0.012 0.000 1.491 123 F CA -2.096 55.908 58.000 0.006 0.000 1.114 123 F CB 0.851 39.879 39.000 0.047 0.000 1.468 123 F HN -0.152 nan 8.300 nan 0.000 0.579 124 P HA -0.148 nan 4.420 nan 0.000 0.228 124 P C 0.739 178.101 177.300 0.104 0.000 1.151 124 P CA 1.403 64.544 63.100 0.068 0.000 0.770 124 P CB 0.367 32.067 31.700 0.001 0.000 0.786 125 E N -1.138 119.130 120.200 0.113 0.000 2.452 125 E HA 0.055 4.410 4.350 0.009 0.000 0.197 125 E C 0.462 177.113 176.600 0.085 0.000 1.022 125 E CA -0.426 56.025 56.400 0.084 0.000 0.890 125 E CB 0.024 29.765 29.700 0.068 0.000 0.918 125 E HN 0.147 nan 8.360 nan 0.000 0.496 126 L N 1.514 122.816 121.223 0.132 0.000 2.455 126 L HA 0.012 4.357 4.340 0.009 0.000 0.272 126 L C -0.482 176.438 176.870 0.083 0.000 1.174 126 L CA 0.073 54.978 54.840 0.108 0.000 0.869 126 L CB -0.003 42.130 42.059 0.124 0.000 1.130 126 L HN -0.025 nan 8.230 nan 0.000 0.474 127 Y N 5.704 125.935 120.300 -0.114 0.000 2.436 127 Y HA 0.420 4.976 4.550 0.010 0.000 0.343 127 Y C -0.091 175.807 175.900 -0.003 0.000 1.008 127 Y CA -0.273 57.683 58.100 -0.240 0.000 1.241 127 Y CB 0.336 38.641 38.460 -0.258 0.000 1.153 127 Y HN 0.461 nan 8.280 nan 0.000 0.521 128 I N 8.338 128.852 120.570 -0.094 0.000 2.312 128 I HA 0.287 4.462 4.170 0.009 0.000 0.290 128 I C -0.545 175.451 176.117 -0.201 0.000 1.008 128 I CA -0.359 60.909 61.300 -0.053 0.000 1.226 128 I CB 0.846 38.856 38.000 0.018 0.000 1.371 128 I HN 0.461 nan 8.210 nan 0.000 0.468 129 I N 5.598 126.091 120.570 -0.127 0.000 2.359 129 I HA 0.345 4.521 4.170 0.009 0.000 0.294 129 I C -0.534 175.510 176.117 -0.122 0.000 0.987 129 I CA -0.420 60.823 61.300 -0.095 0.000 1.225 129 I CB 1.601 39.579 38.000 -0.036 0.000 1.366 129 I HN 0.535 nan 8.210 nan 0.000 0.466 130 C N 4.122 123.362 119.300 -0.100 0.000 2.322 130 C HA 0.249 4.714 4.460 0.009 0.000 0.324 130 C C 0.226 175.175 174.990 -0.068 0.000 1.284 130 C CA -0.684 58.238 59.018 -0.160 0.000 1.606 130 C CB 0.666 28.261 27.740 -0.243 0.000 2.251 130 C HN 0.714 nan 8.230 nan 0.000 0.502 131 D N 1.636 121.889 120.400 -0.245 0.000 2.488 131 D HA 0.235 4.881 4.640 0.009 0.000 0.238 131 D C -0.508 175.849 176.300 0.096 0.000 1.138 131 D CA 0.541 54.445 54.000 -0.160 0.000 0.873 131 D CB 0.709 41.136 40.800 -0.622 0.000 1.183 131 D HN 0.329 nan 8.370 nan 0.000 0.458 132 V N 4.927 124.917 119.914 0.127 0.000 2.350 132 V HA 0.443 4.569 4.120 0.009 0.000 0.285 132 V C -0.100 176.031 176.094 0.062 0.000 1.014 132 V CA -0.589 61.786 62.300 0.126 0.000 0.831 132 V CB 0.818 32.678 31.823 0.061 0.000 1.000 132 V HN 0.824 nan 8.190 nan 0.000 0.433 133 C N 4.206 123.569 119.300 0.105 0.000 3.295 133 C HA 0.507 4.973 4.460 0.009 0.000 0.341 133 C C 0.632 175.723 174.990 0.169 0.000 1.418 133 C CA -0.383 58.689 59.018 0.091 0.000 1.240 133 C CB 1.561 29.351 27.740 0.083 0.000 1.562 133 C HN 0.833 nan 8.230 nan 0.000 0.457 134 L N 1.846 123.156 121.223 0.145 0.000 2.664 134 L HA 0.129 4.475 4.340 0.009 0.000 0.233 134 L C 2.160 179.168 176.870 0.230 0.000 1.113 134 L CA 0.515 55.480 54.840 0.208 0.000 0.896 134 L CB -0.278 41.841 42.059 0.100 0.000 1.163 134 L HN 0.928 nan 8.230 nan 0.000 0.497 135 C N -1.149 118.253 119.300 0.170 0.000 2.432 135 C HA -0.065 4.401 4.460 0.009 0.000 0.280 135 C C 1.951 176.948 174.990 0.011 0.000 1.353 135 C CA 0.112 59.194 59.018 0.106 0.000 1.766 135 C CB -1.008 26.805 27.740 0.121 0.000 1.924 135 C HN 0.479 nan 8.230 nan 0.000 0.509 136 E N -0.739 119.420 120.200 -0.069 0.000 2.502 136 E HA 0.045 4.400 4.350 0.009 0.000 0.194 136 E C 0.609 176.839 176.600 -0.617 0.000 1.062 136 E CA 0.648 56.820 56.400 -0.380 0.000 0.867 136 E CB -0.033 29.345 29.700 -0.538 0.000 0.888 136 E HN 0.927 nan 8.360 nan 0.000 0.510 137 Y N -1.049 119.252 120.300 0.002 0.000 2.563 137 Y HA 0.113 4.668 4.550 0.009 0.000 0.250 137 Y C 0.660 176.510 175.900 -0.082 0.000 1.126 137 Y CA -0.464 57.622 58.100 -0.023 0.000 1.231 137 Y CB 0.763 39.224 38.460 0.000 0.000 1.288 137 Y HN -0.096 nan 8.280 nan 0.000 0.537 138 T N -1.855 112.678 114.554 -0.035 0.000 2.907 138 T HA 0.226 4.582 4.350 0.009 0.000 0.284 138 T C 1.250 175.777 174.700 -0.288 0.000 1.004 138 T CA -0.045 61.899 62.100 -0.261 0.000 1.063 138 T CB 1.881 70.414 68.868 -0.558 0.000 0.992 138 T HN 0.203 nan 8.240 nan 0.000 0.483 139 S N 1.114 116.632 115.700 -0.303 0.000 2.406 139 S HA -0.177 4.299 4.470 0.009 0.000 0.228 139 S C 1.647 176.183 174.600 -0.106 0.000 1.020 139 S CA 1.087 59.199 58.200 -0.146 0.000 0.965 139 S CB -0.977 62.186 63.200 -0.061 0.000 0.798 139 S HN 1.013 nan 8.310 nan 0.000 0.488 140 H N 0.093 119.192 119.070 0.049 0.000 2.548 140 H HA 0.502 5.064 4.556 0.009 0.000 0.268 140 H C 1.711 177.043 175.328 0.007 0.000 0.975 140 H CA 0.143 56.231 56.048 0.067 0.000 1.195 140 H CB -0.852 29.004 29.762 0.157 0.000 1.397 140 H HN 0.458 nan 8.280 nan 0.000 0.572 141 G N -0.006 108.772 108.800 -0.036 0.000 2.184 141 G HA2 -0.339 3.626 3.960 0.009 0.000 0.264 141 G HA3 -0.339 3.626 3.960 0.009 0.000 0.264 141 G C 0.083 175.016 174.900 0.056 0.000 0.975 141 G CA 0.445 45.529 45.100 -0.026 0.000 0.642 141 G HN 0.618 nan 8.290 nan 0.000 0.536 142 H N -0.981 118.328 119.070 0.400 0.000 2.597 142 H HA 0.310 4.872 4.556 0.009 0.000 0.370 142 H C 1.436 176.901 175.328 0.229 0.000 1.281 142 H CA 0.436 56.679 56.048 0.325 0.000 1.422 142 H CB 1.032 30.939 29.762 0.241 0.000 1.524 142 H HN 0.169 nan 8.280 nan 0.000 0.607 143 C N 1.235 120.713 119.300 0.296 0.000 2.539 143 C HA 0.179 4.644 4.460 0.009 0.000 0.268 143 C C 1.562 176.556 174.990 0.007 0.000 1.395 143 C CA 0.518 59.611 59.018 0.124 0.000 1.757 143 C CB -0.715 27.103 27.740 0.130 0.000 1.851 143 C HN 0.758 nan 8.230 nan 0.000 0.545 144 G N -0.674 108.096 108.800 -0.051 0.000 3.140 144 G HA2 0.562 4.528 3.960 0.009 0.000 0.271 144 G HA3 0.562 4.528 3.960 0.009 0.000 0.271 144 G C -1.109 173.782 174.900 -0.016 0.000 1.370 144 G CA -0.160 44.883 45.100 -0.094 0.000 1.014 144 G HN -0.059 nan 8.290 nan 0.000 0.541 145 V N 0.675 120.537 119.914 -0.087 0.000 2.583 145 V HA 0.359 4.484 4.120 0.009 0.000 0.287 145 V C 0.216 176.171 176.094 -0.231 0.000 1.051 145 V CA -0.231 62.020 62.300 -0.082 0.000 1.010 145 V CB 0.930 32.694 31.823 -0.097 0.000 0.988 145 V HN 0.415 nan 8.190 nan 0.000 0.478 146 L N 4.118 125.195 121.223 -0.243 0.000 2.344 146 L HA 0.534 4.879 4.340 0.009 0.000 0.272 146 L C -0.330 176.403 176.870 -0.227 0.000 1.035 146 L CA -0.721 53.934 54.840 -0.309 0.000 0.807 146 L CB 1.111 42.943 42.059 -0.378 0.000 1.237 146 L HN 0.498 nan 8.230 nan 0.000 0.442 147 Y N 0.093 120.326 120.300 -0.113 0.000 2.230 147 Y HA -0.015 4.541 4.550 0.009 0.000 0.354 147 Y C 1.525 177.385 175.900 -0.066 0.000 1.343 147 Y CA -0.128 57.928 58.100 -0.074 0.000 1.693 147 Y CB 0.326 38.747 38.460 -0.065 0.000 1.553 147 Y HN 0.557 nan 8.280 nan 0.000 0.599 148 D N -0.120 120.371 120.400 0.151 0.000 2.183 148 D HA -0.134 4.511 4.640 0.009 0.000 0.203 148 D C 1.003 177.327 176.300 0.039 0.000 0.969 148 D CA 1.435 55.472 54.000 0.062 0.000 0.842 148 D CB -0.326 40.500 40.800 0.044 0.000 0.957 148 D HN 0.635 nan 8.370 nan 0.000 0.484 149 D N -0.081 120.347 120.400 0.046 0.000 2.338 149 D HA 0.045 4.690 4.640 0.009 0.000 0.239 149 D C 1.483 177.787 176.300 0.007 0.000 1.095 149 D CA 0.665 54.675 54.000 0.017 0.000 0.888 149 D CB -0.364 40.435 40.800 -0.003 0.000 0.899 149 D HN 0.234 nan 8.370 nan 0.000 0.525 150 G N 0.243 109.037 108.800 -0.010 0.000 2.184 150 G HA2 -0.298 3.668 3.960 0.009 0.000 0.264 150 G HA3 -0.298 3.668 3.960 0.009 0.000 0.264 150 G C 0.514 175.334 174.900 -0.133 0.000 0.975 150 G CA 0.720 45.771 45.100 -0.082 0.000 0.642 150 G HN 0.810 nan 8.290 nan 0.000 0.536 151 T N -1.160 113.377 114.554 -0.029 0.000 2.882 151 T HA 0.677 5.033 4.350 0.009 0.000 0.287 151 T C 0.759 175.422 174.700 -0.062 0.000 1.014 151 T CA -0.684 61.409 62.100 -0.012 0.000 1.049 151 T CB 1.878 70.800 68.868 0.090 0.000 1.001 151 T HN 0.429 nan 8.240 nan 0.000 0.525 152 I N 2.691 123.184 120.570 -0.127 0.000 2.588 152 I HA 0.106 4.282 4.170 0.009 0.000 0.283 152 I C 0.815 176.757 176.117 -0.293 0.000 1.119 152 I CA -0.329 60.816 61.300 -0.257 0.000 1.419 152 I CB 0.569 38.374 38.000 -0.325 0.000 1.394 152 I HN 0.681 nan 8.210 nan 0.000 0.562 153 N N 6.971 125.299 118.700 -0.621 0.000 2.439 153 N HA 0.087 4.833 4.740 0.009 0.000 0.243 153 N C 0.904 176.178 175.510 -0.393 0.000 1.088 153 N CA 0.177 52.654 53.050 -0.955 0.000 0.940 153 N CB 0.633 38.408 38.487 -1.186 0.000 1.180 153 N HN 0.542 nan 8.380 nan 0.000 0.505 154 R N 2.939 123.326 120.500 -0.189 0.000 2.070 154 R HA -0.165 4.181 4.340 0.009 0.000 0.233 154 R C 1.430 177.667 176.300 -0.105 0.000 1.137 154 R CA 1.689 57.722 56.100 -0.111 0.000 0.945 154 R CB -0.045 30.233 30.300 -0.036 0.000 0.845 154 R HN 0.738 nan 8.270 nan 0.000 0.430 155 E N 0.023 120.177 120.200 -0.077 0.000 2.051 155 E HA -0.260 4.096 4.350 0.009 0.000 0.192 155 E C 2.167 178.719 176.600 -0.080 0.000 0.991 155 E CA 1.422 57.788 56.400 -0.057 0.000 0.799 155 E CB -0.037 29.650 29.700 -0.022 0.000 0.748 155 E HN 0.178 nan 8.360 nan 0.000 0.449 156 R N -0.085 120.346 120.500 -0.115 0.000 2.092 156 R HA -0.035 4.310 4.340 0.009 0.000 0.231 156 R C 2.392 178.624 176.300 -0.113 0.000 1.119 156 R CA 1.539 57.572 56.100 -0.112 0.000 0.970 156 R CB -0.087 30.129 30.300 -0.139 0.000 0.864 156 R HN 0.052 nan 8.270 nan 0.000 0.440 157 S N -0.176 115.440 115.700 -0.140 0.000 2.348 157 S HA -0.139 4.337 4.470 0.009 0.000 0.221 157 S C 1.955 176.496 174.600 -0.099 0.000 1.033 157 S CA 1.428 59.553 58.200 -0.125 0.000 1.010 157 S CB -0.276 62.828 63.200 -0.160 0.000 0.891 157 S HN 0.416 nan 8.310 nan 0.000 0.442 158 V N 0.175 120.035 119.914 -0.090 0.000 2.515 158 V HA -0.066 4.059 4.120 0.009 0.000 0.250 158 V C 2.203 178.257 176.094 -0.067 0.000 1.058 158 V CA 2.080 64.338 62.300 -0.071 0.000 1.064 158 V CB -1.089 30.700 31.823 -0.057 0.000 0.675 158 V HN 0.468 nan 8.190 nan 0.000 0.461 159 S N 0.624 116.284 115.700 -0.067 0.000 2.368 159 S HA -0.232 4.244 4.470 0.009 0.000 0.224 159 S C 2.218 176.775 174.600 -0.072 0.000 1.029 159 S CA 1.845 60.008 58.200 -0.062 0.000 0.988 159 S CB -0.444 62.722 63.200 -0.056 0.000 0.838 159 S HN 0.681 nan 8.310 nan 0.000 0.462 160 R N 0.874 121.327 120.500 -0.078 0.000 2.066 160 R HA 0.145 4.491 4.340 0.009 0.000 0.232 160 R C 2.240 178.475 176.300 -0.108 0.000 1.131 160 R CA 1.631 57.678 56.100 -0.089 0.000 0.955 160 R CB -0.902 29.350 30.300 -0.080 0.000 0.851 160 R HN 0.488 nan 8.270 nan 0.000 0.432 161 L N -0.077 121.088 121.223 -0.098 0.000 2.083 161 L HA -0.102 4.244 4.340 0.009 0.000 0.209 161 L C 2.503 179.304 176.870 -0.114 0.000 1.083 161 L CA 1.396 56.172 54.840 -0.107 0.000 0.752 161 L CB -0.613 41.399 42.059 -0.079 0.000 0.899 161 L HN 0.337 nan 8.230 nan 0.000 0.433 162 A N -0.003 122.763 122.820 -0.090 0.000 1.902 162 A HA -0.185 4.141 4.320 0.009 0.000 0.217 162 A C 2.547 180.070 177.584 -0.102 0.000 1.181 162 A CA 1.749 53.738 52.037 -0.080 0.000 0.623 162 A CB -0.734 18.231 19.000 -0.059 0.000 0.818 162 A HN 0.400 nan 8.150 nan 0.000 0.443 163 A N -0.514 122.240 122.820 -0.111 0.000 1.902 163 A HA -0.023 4.303 4.320 0.009 0.000 0.217 163 A C 2.243 179.711 177.584 -0.193 0.000 1.181 163 A CA 1.870 53.832 52.037 -0.125 0.000 0.623 163 A CB -0.993 17.941 19.000 -0.110 0.000 0.818 163 A HN 0.405 nan 8.150 nan 0.000 0.443 164 V N -0.108 119.647 119.914 -0.265 0.000 2.295 164 V HA -0.267 3.859 4.120 0.009 0.000 0.246 164 V C 3.074 178.812 176.094 -0.593 0.000 1.049 164 V CA 2.042 64.052 62.300 -0.483 0.000 1.024 164 V CB -1.358 30.158 31.823 -0.512 0.000 0.648 164 V HN 0.629 nan 8.190 nan 0.000 0.447 165 A N -0.196 122.416 122.820 -0.347 0.000 1.883 165 A HA -0.181 4.145 4.320 0.009 0.000 0.217 165 A C 2.397 179.911 177.584 -0.116 0.000 1.186 165 A CA 2.223 54.139 52.037 -0.202 0.000 0.624 165 A CB -0.805 18.143 19.000 -0.087 0.000 0.822 165 A HN 0.334 nan 8.150 nan 0.000 0.444 166 V N 0.988 120.839 119.914 -0.105 0.000 2.407 166 V HA -0.261 3.865 4.120 0.009 0.000 0.248 166 V C 2.279 178.343 176.094 -0.050 0.000 1.055 166 V CA 2.148 64.413 62.300 -0.058 0.000 1.049 166 V CB -0.968 30.823 31.823 -0.054 0.000 0.662 166 V HN 0.554 nan 8.190 nan 0.000 0.455 167 N N -0.730 117.910 118.700 -0.099 0.000 2.188 167 N HA -0.125 4.621 4.740 0.009 0.000 0.184 167 N C 1.794 177.343 175.510 0.065 0.000 1.018 167 N CA 1.483 54.503 53.050 -0.050 0.000 0.858 167 N CB -0.395 38.032 38.487 -0.100 0.000 0.989 167 N HN 0.622 nan 8.380 nan 0.000 0.426 168 Y N 1.104 121.370 120.300 -0.058 0.000 2.165 168 Y HA -0.203 4.352 4.550 0.009 0.000 0.286 168 Y C 2.508 178.365 175.900 -0.071 0.000 1.155 168 Y CA 0.575 58.638 58.100 -0.061 0.000 1.164 168 Y CB -0.094 38.330 38.460 -0.059 0.000 0.978 168 Y HN 0.078 nan 8.280 nan 0.000 0.513 169 A N 0.598 123.476 122.820 0.097 0.000 1.877 169 A HA -0.236 4.089 4.320 0.009 0.000 0.216 169 A C 2.054 179.628 177.584 -0.016 0.000 1.186 169 A CA 1.908 53.951 52.037 0.011 0.000 0.620 169 A CB -0.583 18.419 19.000 0.002 0.000 0.822 169 A HN 0.372 nan 8.150 nan 0.000 0.443 170 K N -0.430 119.970 120.400 0.000 0.000 2.103 170 K HA -0.091 4.235 4.320 0.009 0.000 0.207 170 K C 2.039 178.631 176.600 -0.012 0.000 1.048 170 K CA 1.199 57.481 56.287 -0.008 0.000 0.930 170 K CB -0.278 32.219 32.500 -0.004 0.000 0.716 170 K HN 0.465 nan 8.250 nan 0.000 0.444 171 A N -0.353 122.468 122.820 0.003 0.000 2.119 171 A HA 0.125 4.450 4.320 0.009 0.000 0.216 171 A C 1.497 179.053 177.584 -0.047 0.000 1.152 171 A CA 1.279 53.314 52.037 -0.004 0.000 0.708 171 A CB -0.028 18.988 19.000 0.026 0.000 0.805 171 A HN 0.445 nan 8.150 nan 0.000 0.460 172 G N -2.704 106.045 108.800 -0.085 0.000 2.273 172 G HA2 0.244 4.209 3.960 0.009 0.000 0.162 172 G HA3 0.244 4.209 3.960 0.009 0.000 0.162 172 G C 0.361 175.084 174.900 -0.295 0.000 1.006 172 G CA -0.013 44.983 45.100 -0.174 0.000 0.704 172 G HN 1.345 nan 8.290 nan 0.000 0.487 173 A N 0.077 122.777 122.820 -0.200 0.000 2.477 173 A HA 0.577 4.902 4.320 0.009 0.000 0.246 173 A C 0.932 178.335 177.584 -0.302 0.000 1.078 173 A CA 1.031 52.925 52.037 -0.239 0.000 0.770 173 A CB 0.065 18.999 19.000 -0.109 0.000 1.011 173 A HN 0.546 nan 8.150 nan 0.000 0.494 174 H N 0.323 119.230 119.070 -0.272 0.000 2.512 174 H HA 0.151 4.712 4.556 0.009 0.000 0.279 174 H C 0.476 175.695 175.328 -0.181 0.000 0.999 174 H CA 1.323 57.183 56.048 -0.313 0.000 1.283 174 H CB 0.313 29.620 29.762 -0.758 0.000 1.421 174 H HN 0.616 nan 8.280 nan 0.000 0.554 175 C N 1.162 120.426 119.300 -0.061 0.000 2.686 175 C HA 0.607 5.072 4.460 0.009 0.000 0.318 175 C C -0.973 174.070 174.990 0.089 0.000 1.160 175 C CA -0.780 58.296 59.018 0.095 0.000 1.396 175 C CB 0.155 27.966 27.740 0.120 0.000 1.924 175 C HN 0.225 nan 8.230 nan 0.000 0.471 176 V N 3.397 123.398 119.914 0.146 0.000 2.555 176 V HA 0.960 5.086 4.120 0.009 0.000 0.302 176 V C 0.014 176.206 176.094 0.163 0.000 1.038 176 V CA -0.222 62.162 62.300 0.139 0.000 0.887 176 V CB 1.420 33.315 31.823 0.121 0.000 0.991 176 V HN 1.487 nan 8.190 nan 0.000 0.434 177 A N 5.281 128.205 122.820 0.173 0.000 2.709 177 A HA 0.818 5.144 4.320 0.009 0.000 0.332 177 A C -2.854 174.929 177.584 0.332 0.000 1.241 177 A CA -1.643 50.545 52.037 0.251 0.000 0.782 177 A CB 0.751 19.891 19.000 0.233 0.000 1.109 177 A HN 0.720 nan 8.150 nan 0.000 0.472 178 P HA 0.099 nan 4.420 nan 0.000 0.270 178 P C 0.776 178.143 177.300 0.111 0.000 1.242 178 P CA 0.347 63.531 63.100 0.138 0.000 0.768 178 P CB 1.049 32.802 31.700 0.089 0.000 0.820 179 S N 1.104 116.686 115.700 -0.197 0.000 2.568 179 S HA 0.003 4.479 4.470 0.009 0.000 0.232 179 S C 1.050 175.473 174.600 -0.296 0.000 0.975 179 S CA -0.271 57.523 58.200 -0.678 0.000 0.949 179 S CB -0.445 62.033 63.200 -1.204 0.000 0.829 179 S HN 0.413 nan 8.310 nan 0.000 0.479 180 D N 1.017 121.351 120.400 -0.109 0.000 2.234 180 D HA -0.086 4.560 4.640 0.009 0.000 0.205 180 D C 0.962 177.287 176.300 0.042 0.000 0.962 180 D CA 0.343 54.326 54.000 -0.028 0.000 0.855 180 D CB -0.345 40.426 40.800 -0.048 0.000 0.951 180 D HN 0.239 nan 8.370 nan 0.000 0.500 181 M N -0.227 119.386 119.600 0.023 0.000 2.872 181 M HA -0.198 4.287 4.480 0.009 0.000 0.183 181 M C -0.348 175.977 176.300 0.043 0.000 0.631 181 M CA 0.435 55.765 55.300 0.051 0.000 0.672 181 M CB -2.178 30.479 32.600 0.094 0.000 2.432 181 M HN 0.181 nan 8.290 nan 0.000 0.376 182 I N 1.168 121.727 120.570 -0.019 0.000 2.441 182 I HA 0.070 4.246 4.170 0.009 0.000 0.287 182 I C 0.806 176.905 176.117 -0.030 0.000 1.049 182 I CA -0.454 60.813 61.300 -0.055 0.000 1.381 182 I CB 0.542 38.465 38.000 -0.129 0.000 1.409 182 I HN 0.001 nan 8.210 nan 0.000 0.523 183 D N 5.732 126.121 120.400 -0.019 0.000 2.581 183 D HA 0.042 4.687 4.640 0.009 0.000 0.238 183 D C 1.164 177.454 176.300 -0.016 0.000 1.145 183 D CA 1.404 55.398 54.000 -0.010 0.000 0.866 183 D CB 0.603 41.401 40.800 -0.003 0.000 1.151 183 D HN 0.922 nan 8.370 nan 0.000 0.500 184 G N 3.203 111.996 108.800 -0.012 0.000 2.168 184 G HA2 -0.382 3.584 3.960 0.009 0.000 0.263 184 G HA3 -0.382 3.584 3.960 0.009 0.000 0.263 184 G C 1.404 176.293 174.900 -0.017 0.000 0.977 184 G CA 0.681 45.773 45.100 -0.013 0.000 0.659 184 G HN 0.591 nan 8.290 nan 0.000 0.533 185 R N 0.593 121.081 120.500 -0.020 0.000 2.115 185 R HA 0.001 4.346 4.340 0.009 0.000 0.230 185 R C 2.177 178.468 176.300 -0.015 0.000 1.111 185 R CA 1.813 57.899 56.100 -0.024 0.000 0.976 185 R CB -0.569 29.713 30.300 -0.029 0.000 0.870 185 R HN 0.451 nan 8.270 nan 0.000 0.445 186 I N 1.752 122.319 120.570 -0.005 0.000 2.226 186 I HA -0.186 3.990 4.170 0.009 0.000 0.245 186 I C 2.793 178.904 176.117 -0.011 0.000 1.100 186 I CA 1.254 62.552 61.300 -0.003 0.000 1.374 186 I CB -1.168 36.833 38.000 0.002 0.000 1.057 186 I HN 0.268 nan 8.210 nan 0.000 0.413 187 R N 1.035 121.528 120.500 -0.013 0.000 2.096 187 R HA -0.232 4.114 4.340 0.009 0.000 0.240 187 R C 1.868 178.158 176.300 -0.017 0.000 1.139 187 R CA 2.334 58.425 56.100 -0.014 0.000 0.952 187 R CB -0.172 30.120 30.300 -0.013 0.000 0.854 187 R HN 0.264 nan 8.270 nan 0.000 0.436 188 D N 0.020 120.408 120.400 -0.020 0.000 2.144 188 D HA -0.097 4.549 4.640 0.009 0.000 0.200 188 D C 1.857 178.141 176.300 -0.026 0.000 0.978 188 D CA 1.175 55.160 54.000 -0.024 0.000 0.833 188 D CB -0.015 40.767 40.800 -0.031 0.000 0.961 188 D HN 0.296 nan 8.370 nan 0.000 0.470 189 I N 0.167 120.723 120.570 -0.025 0.000 2.252 189 I HA -0.243 3.933 4.170 0.009 0.000 0.245 189 I C 2.178 178.285 176.117 -0.017 0.000 1.102 189 I CA 0.919 62.205 61.300 -0.024 0.000 1.385 189 I CB -0.042 37.949 38.000 -0.016 0.000 1.064 189 I HN -0.094 nan 8.210 nan 0.000 0.414 190 K N 1.051 121.443 120.400 -0.015 0.000 2.057 190 K HA -0.213 4.113 4.320 0.009 0.000 0.207 190 K C 2.203 178.797 176.600 -0.009 0.000 1.049 190 K CA 1.354 57.633 56.287 -0.013 0.000 0.931 190 K CB -0.153 32.336 32.500 -0.018 0.000 0.714 190 K HN -0.066 nan 8.250 nan 0.000 0.440 191 R N 0.069 120.562 120.500 -0.012 0.000 2.081 191 R HA -0.018 4.328 4.340 0.009 0.000 0.235 191 R C 2.130 178.424 176.300 -0.010 0.000 1.131 191 R CA 2.121 58.215 56.100 -0.010 0.000 0.960 191 R CB -1.214 29.079 30.300 -0.013 0.000 0.856 191 R HN 0.336 nan 8.270 nan 0.000 0.436 192 G N 0.563 109.354 108.800 -0.016 0.000 2.446 192 G HA2 -0.248 3.718 3.960 0.009 0.000 0.217 192 G HA3 -0.248 3.718 3.960 0.009 0.000 0.217 192 G C 1.476 176.370 174.900 -0.010 0.000 1.168 192 G CA 1.104 46.193 45.100 -0.019 0.000 0.771 192 G HN 0.346 nan 8.290 nan 0.000 0.551 193 L N 0.066 121.286 121.223 -0.005 0.000 2.083 193 L HA -0.003 4.343 4.340 0.009 0.000 0.209 193 L C 2.870 179.755 176.870 0.025 0.000 1.083 193 L CA 0.579 55.423 54.840 0.008 0.000 0.752 193 L CB -0.334 41.730 42.059 0.009 0.000 0.899 193 L HN 0.206 nan 8.230 nan 0.000 0.433 194 I N -0.015 120.567 120.570 0.020 0.000 2.163 194 I HA -0.305 3.870 4.170 0.009 0.000 0.243 194 I C 2.126 178.256 176.117 0.021 0.000 1.085 194 I CA 1.212 62.529 61.300 0.027 0.000 1.347 194 I CB -0.419 37.589 38.000 0.013 0.000 1.044 194 I HN 0.348 nan 8.210 nan 0.000 0.408 195 N N 1.000 119.705 118.700 0.009 0.000 2.309 195 N HA -0.084 4.661 4.740 0.009 0.000 0.182 195 N C 1.536 177.051 175.510 0.009 0.000 1.018 195 N CA 1.357 54.409 53.050 0.004 0.000 0.876 195 N CB -0.204 38.280 38.487 -0.004 0.000 0.972 195 N HN 0.343 nan 8.380 nan 0.000 0.434 196 A N 0.216 123.044 122.820 0.014 0.000 2.251 196 A HA 0.132 4.457 4.320 0.009 0.000 0.209 196 A C 0.262 177.870 177.584 0.040 0.000 1.187 196 A CA -0.144 51.903 52.037 0.017 0.000 0.823 196 A CB -0.630 18.373 19.000 0.006 0.000 0.846 196 A HN 0.428 nan 8.150 nan 0.000 0.486 197 N N -1.649 117.087 118.700 0.060 0.000 2.735 197 N HA -0.165 4.581 4.740 0.009 0.000 0.248 197 N C 0.178 175.804 175.510 0.194 0.000 1.083 197 N CA 0.793 53.912 53.050 0.116 0.000 0.703 197 N CB -1.298 37.242 38.487 0.089 0.000 1.005 197 N HN 0.515 nan 8.380 nan 0.000 0.550 198 L N -1.752 119.544 121.223 0.122 0.000 2.966 198 L HA 0.360 4.706 4.340 0.009 0.000 0.262 198 L C 1.971 178.848 176.870 0.011 0.000 1.165 198 L CA 0.325 55.179 54.840 0.024 0.000 0.978 198 L CB 0.322 42.377 42.059 -0.006 0.000 1.337 198 L HN 0.336 nan 8.230 nan 0.000 0.563 199 A N 0.323 123.209 122.820 0.109 0.000 2.067 199 A HA -0.200 4.126 4.320 0.009 0.000 0.219 199 A C 1.850 179.490 177.584 0.093 0.000 1.158 199 A CA 1.599 53.681 52.037 0.076 0.000 0.661 199 A CB -0.811 18.231 19.000 0.069 0.000 0.801 199 A HN 0.723 nan 8.150 nan 0.000 0.452 200 H N -2.433 116.650 119.070 0.021 0.000 2.547 200 H HA 0.289 4.851 4.556 0.009 0.000 0.266 200 H C 1.348 176.709 175.328 0.054 0.000 0.988 200 H CA 1.018 57.083 56.048 0.029 0.000 1.147 200 H CB 0.089 29.865 29.762 0.023 0.000 1.365 200 H HN 0.380 nan 8.280 nan 0.000 0.589 201 K N 0.305 120.507 120.400 -0.330 0.000 2.412 201 K HA 0.159 4.485 4.320 0.009 0.000 0.202 201 K C -0.333 176.261 176.600 -0.010 0.000 1.102 201 K CA 0.188 56.350 56.287 -0.209 0.000 1.027 201 K CB 1.394 33.698 32.500 -0.327 0.000 0.931 201 K HN 0.099 nan 8.250 nan 0.000 0.557 202 T N 1.458 116.022 114.554 0.017 0.000 2.809 202 T HA 0.277 4.633 4.350 0.009 0.000 0.296 202 T C -1.024 173.766 174.700 0.151 0.000 1.015 202 T CA -0.535 61.616 62.100 0.084 0.000 0.954 202 T CB 0.661 69.551 68.868 0.036 0.000 0.950 202 T HN 0.023 nan 8.240 nan 0.000 0.450 203 F N 4.003 124.011 119.950 0.097 0.000 2.456 203 F HA 0.413 4.946 4.527 0.009 0.000 0.358 203 F C 0.031 175.877 175.800 0.077 0.000 1.095 203 F CA -0.427 57.635 58.000 0.104 0.000 1.216 203 F CB 0.613 39.722 39.000 0.181 0.000 1.125 203 F HN 0.233 nan 8.300 nan 0.000 0.549 204 V N 8.368 128.244 119.914 -0.064 0.000 2.334 204 V HA 0.144 4.270 4.120 0.009 0.000 0.267 204 V C -0.370 175.769 176.094 0.076 0.000 1.040 204 V CA -0.623 61.693 62.300 0.026 0.000 0.866 204 V CB 0.861 32.656 31.823 -0.047 0.000 1.019 204 V HN 0.549 nan 8.190 nan 0.000 0.468 205 L N 5.432 126.833 121.223 0.296 0.000 2.353 205 L HA 0.467 4.813 4.340 0.009 0.000 0.269 205 L C 0.499 177.459 176.870 0.151 0.000 1.085 205 L CA 0.552 55.574 54.840 0.304 0.000 0.938 205 L CB 1.105 43.350 42.059 0.310 0.000 1.312 205 L HN 0.602 nan 8.230 nan 0.000 0.429 206 S N 3.530 119.298 115.700 0.113 0.000 2.528 206 S HA 0.262 4.737 4.470 0.009 0.000 0.277 206 S C -0.390 174.283 174.600 0.121 0.000 1.297 206 S CA -0.282 57.994 58.200 0.128 0.000 1.052 206 S CB 0.170 63.420 63.200 0.083 0.000 0.917 206 S HN 0.394 nan 8.310 nan 0.000 0.492 207 Y N 4.062 124.389 120.300 0.044 0.000 2.573 207 Y HA 0.297 4.853 4.550 0.010 0.000 0.346 207 Y C 1.188 177.083 175.900 -0.007 0.000 1.198 207 Y CA -0.322 57.793 58.100 0.025 0.000 1.627 207 Y CB -0.671 37.794 38.460 0.008 0.000 1.457 207 Y HN 0.812 nan 8.280 nan 0.000 0.483 208 A N 2.599 125.480 122.820 0.102 0.000 1.935 208 A HA 0.400 4.726 4.320 0.009 0.000 0.214 208 A C 1.405 178.977 177.584 -0.020 0.000 1.178 208 A CA 0.738 52.800 52.037 0.042 0.000 0.640 208 A CB -0.059 18.959 19.000 0.030 0.000 0.825 208 A HN 0.570 nan 8.150 nan 0.000 0.447 209 A N 0.356 123.163 122.820 -0.022 0.000 2.644 209 A HA 0.547 4.873 4.320 0.009 0.000 0.343 209 A C -0.173 177.304 177.584 -0.179 0.000 1.324 209 A CA -0.447 51.493 52.037 -0.161 0.000 0.846 209 A CB -0.150 18.837 19.000 -0.022 0.000 1.128 209 A HN 0.288 nan 8.150 nan 0.000 0.484 210 K N 2.559 122.810 120.400 -0.249 0.000 2.307 210 K HA 0.627 4.953 4.320 0.009 0.000 0.263 210 K C -1.615 174.808 176.600 -0.296 0.000 0.973 210 K CA -0.389 55.821 56.287 -0.128 0.000 0.846 210 K CB 0.614 33.105 32.500 -0.016 0.000 1.100 210 K HN 0.380 nan 8.250 nan 0.000 0.438 211 F N 1.717 121.582 119.950 -0.142 0.000 2.425 211 F HA 0.247 4.779 4.527 0.007 0.000 0.331 211 F C 0.906 176.666 175.800 -0.067 0.000 1.085 211 F CA -0.472 57.409 58.000 -0.199 0.000 1.028 211 F CB 1.738 40.406 39.000 -0.554 0.000 1.177 211 F HN 0.529 nan 8.300 nan 0.000 0.487 212 S N 1.214 116.978 115.700 0.107 0.000 2.585 212 S HA 0.835 5.311 4.470 0.009 0.000 0.273 212 S C 0.041 174.639 174.600 -0.003 0.000 1.339 212 S CA 0.230 58.465 58.200 0.059 0.000 1.028 212 S CB 1.208 64.409 63.200 0.002 0.000 0.906 212 S HN 1.258 nan 8.310 nan 0.000 0.528 213 G N 0.932 109.663 108.800 -0.114 0.000 2.344 213 G HA2 0.111 4.076 3.960 0.009 0.000 0.282 213 G HA3 0.111 4.076 3.960 0.009 0.000 0.282 213 G C -0.513 174.235 174.900 -0.254 0.000 1.281 213 G CA -0.533 44.470 45.100 -0.161 0.000 0.877 213 G HN 0.669 nan 8.290 nan 0.000 0.494 214 N N -0.526 118.026 118.700 -0.246 0.000 2.268 214 N HA 0.169 4.915 4.740 0.009 0.000 0.204 214 N C 0.913 176.264 175.510 -0.264 0.000 1.124 214 N CA -0.056 52.867 53.050 -0.212 0.000 0.838 214 N CB 0.025 38.417 38.487 -0.158 0.000 0.994 214 N HN 0.326 nan 8.380 nan 0.000 0.489 215 L N 0.526 121.492 121.223 -0.428 0.000 2.769 215 L HA 0.180 4.526 4.340 0.009 0.000 0.240 215 L C 0.028 176.801 176.870 -0.162 0.000 1.163 215 L CA -0.111 54.535 54.840 -0.323 0.000 0.962 215 L CB 0.163 42.023 42.059 -0.332 0.000 1.258 215 L HN 0.149 nan 8.230 nan 0.000 0.513 216 Y N -0.828 119.461 120.300 -0.018 0.000 2.555 216 Y HA 0.323 4.878 4.550 0.009 0.000 0.259 216 Y C 2.070 177.997 175.900 0.045 0.000 1.179 216 Y CA -0.711 57.392 58.100 0.006 0.000 1.230 216 Y CB -0.720 37.719 38.460 -0.034 0.000 1.146 216 Y HN 0.057 nan 8.280 nan 0.000 0.526 217 G N 2.494 111.368 108.800 0.123 0.000 2.764 217 G HA2 -0.293 3.673 3.960 0.009 0.000 0.219 217 G HA3 -0.293 3.673 3.960 0.009 0.000 0.219 217 G C -0.542 174.391 174.900 0.056 0.000 1.259 217 G CA 1.215 46.354 45.100 0.066 0.000 0.793 217 G HN 0.266 nan 8.290 nan 0.000 0.633 218 P HA 0.023 nan 4.420 nan 0.000 0.226 218 P C 1.395 178.657 177.300 -0.064 0.000 1.153 218 P CA 0.294 63.378 63.100 -0.026 0.000 0.777 218 P CB -0.081 31.607 31.700 -0.019 0.000 0.794 219 F N 1.694 121.582 119.950 -0.104 0.000 2.171 219 F HA -0.119 4.414 4.527 0.011 0.000 0.300 219 F C 1.906 177.586 175.800 -0.201 0.000 1.090 219 F CA 1.296 59.194 58.000 -0.170 0.000 1.293 219 F CB -0.218 38.723 39.000 -0.099 0.000 1.013 219 F HN -0.251 nan 8.300 nan 0.000 0.486 220 R N 0.222 120.697 120.500 -0.041 0.000 2.341 220 R HA -0.115 4.231 4.340 0.009 0.000 0.213 220 R C 0.602 176.771 176.300 -0.217 0.000 1.082 220 R CA 1.213 57.248 56.100 -0.108 0.000 1.017 220 R CB -0.503 29.797 30.300 -0.001 0.000 0.860 220 R HN 0.427 nan 8.270 nan 0.000 0.473 221 D N -0.567 119.667 120.400 -0.276 0.000 2.417 221 D HA 0.105 4.751 4.640 0.009 0.000 0.207 221 D C 1.275 177.325 176.300 -0.416 0.000 1.075 221 D CA 0.351 54.182 54.000 -0.282 0.000 0.851 221 D CB 0.564 41.238 40.800 -0.211 0.000 0.976 221 D HN 0.160 nan 8.370 nan 0.000 0.505 222 A N 0.441 122.876 122.820 -0.642 0.000 2.063 222 A HA 0.474 4.799 4.320 0.009 0.000 0.211 222 A C 1.796 178.851 177.584 -0.882 0.000 1.177 222 A CA 0.870 52.378 52.037 -0.882 0.000 0.759 222 A CB 0.350 18.525 19.000 -1.375 0.000 0.857 222 A HN 0.131 nan 8.150 nan 0.000 0.468 223 A N -2.081 120.221 122.820 -0.865 0.000 2.545 223 A HA 0.406 4.732 4.320 0.009 0.000 0.263 223 A C 0.864 178.217 177.584 -0.386 0.000 1.202 223 A CA 0.520 52.202 52.037 -0.591 0.000 0.959 223 A CB -1.010 17.551 19.000 -0.732 0.000 1.124 223 A HN 0.839 nan 8.150 nan 0.000 0.543 224 C N 1.312 120.395 119.300 -0.362 0.000 3.886 224 C HA -0.124 4.342 4.460 0.009 0.000 0.295 224 C C 1.151 176.030 174.990 -0.184 0.000 1.411 224 C CA 0.871 59.746 59.018 -0.237 0.000 2.059 224 C CB -3.204 24.419 27.740 -0.194 0.000 1.329 224 C HN 1.040 nan 8.230 nan 0.000 0.670 225 S N -1.246 114.351 115.700 -0.171 0.000 2.468 225 S HA 0.679 5.155 4.470 0.009 0.000 0.190 225 S C -0.170 174.412 174.600 -0.030 0.000 1.445 225 S CA 0.341 58.498 58.200 -0.072 0.000 1.084 225 S CB 0.794 64.013 63.200 0.031 0.000 1.175 225 S HN 1.335 nan 8.310 nan 0.000 0.484 226 A N 3.759 126.545 122.820 -0.057 0.000 2.317 226 A HA 0.867 5.192 4.320 0.009 0.000 0.327 226 A C -2.158 175.378 177.584 -0.080 0.000 1.178 226 A CA -1.928 50.079 52.037 -0.050 0.000 0.817 226 A CB 0.449 19.417 19.000 -0.054 0.000 1.189 226 A HN 0.542 nan 8.150 nan 0.000 0.489 227 P HA 0.225 nan 4.420 nan 0.000 0.286 227 P C -0.389 176.789 177.300 -0.203 0.000 1.394 227 P CA 0.123 63.048 63.100 -0.292 0.000 0.763 227 P CB 0.233 31.750 31.700 -0.305 0.000 1.632 228 S N -1.562 114.029 115.700 -0.183 0.000 2.757 228 S HA 0.097 4.573 4.470 0.009 0.000 0.318 228 S C -1.677 173.003 174.600 0.134 0.000 0.688 228 S CA -0.749 57.453 58.200 0.002 0.000 0.693 228 S CB -0.927 62.310 63.200 0.063 0.000 0.951 228 S HN 0.551 nan 8.310 nan 0.000 0.564 229 N N 1.743 120.509 118.700 0.109 0.000 2.470 229 N HA -0.115 4.631 4.740 0.009 0.000 0.292 229 N C 0.255 175.884 175.510 0.199 0.000 1.531 229 N CA 1.494 54.622 53.050 0.130 0.000 0.780 229 N CB -0.617 37.940 38.487 0.118 0.000 0.975 229 N HN 1.718 nan 8.380 nan 0.000 0.466 230 G N 1.742 110.624 108.800 0.137 0.000 2.660 230 G HA2 -0.138 3.828 3.960 0.009 0.000 0.215 230 G HA3 -0.138 3.828 3.960 0.009 0.000 0.215 230 G C -1.153 173.842 174.900 0.159 0.000 1.345 230 G CA 0.248 45.433 45.100 0.142 0.000 0.877 230 G HN 0.729 nan 8.290 nan 0.000 0.549 231 D N -1.577 118.914 120.400 0.152 0.000 2.714 231 D HA 0.686 5.331 4.640 0.009 0.000 0.278 231 D C 1.176 177.528 176.300 0.085 0.000 1.102 231 D CA -0.918 53.141 54.000 0.099 0.000 1.108 231 D CB 0.726 41.546 40.800 0.034 0.000 1.444 231 D HN 0.252 nan 8.370 nan 0.000 0.568 232 R N 0.407 120.872 120.500 -0.058 0.000 2.310 232 R HA 0.104 4.450 4.340 0.009 0.000 0.202 232 R C 0.732 176.764 176.300 -0.447 0.000 0.933 232 R CA 0.243 56.123 56.100 -0.366 0.000 1.054 232 R CB -0.223 29.894 30.300 -0.305 0.000 0.985 232 R HN 0.323 nan 8.270 nan 0.000 0.489 233 K N -0.319 119.975 120.400 -0.177 0.000 2.574 233 K HA -0.013 4.313 4.320 0.009 0.000 0.193 233 K C 0.984 177.537 176.600 -0.079 0.000 1.035 233 K CA 0.387 56.609 56.287 -0.108 0.000 0.982 233 K CB -0.032 32.449 32.500 -0.033 0.000 0.795 233 K HN 0.068 nan 8.250 nan 0.000 0.491 234 C N -0.270 118.983 119.300 -0.078 0.000 2.926 234 C HA 0.116 4.581 4.460 0.009 0.000 0.272 234 C C 1.428 176.513 174.990 0.158 0.000 1.249 234 C CA -0.411 58.644 59.018 0.061 0.000 1.691 234 C CB -0.488 27.327 27.740 0.126 0.000 1.983 234 C HN 0.576 nan 8.230 nan 0.000 0.615 235 Y N -1.489 118.813 120.300 0.002 0.000 2.723 235 Y HA 0.373 4.928 4.550 0.009 0.000 0.272 235 Y C 0.858 176.738 175.900 -0.034 0.000 1.142 235 Y CA -0.624 57.466 58.100 -0.017 0.000 1.217 235 Y CB -1.149 37.300 38.460 -0.017 0.000 1.391 235 Y HN 0.029 nan 8.280 nan 0.000 0.479 236 Q N 2.356 121.992 119.800 -0.272 0.000 2.395 236 Q HA 0.266 4.611 4.340 0.009 0.000 0.271 236 Q C -0.538 175.383 176.000 -0.130 0.000 1.026 236 Q CA -0.058 55.640 55.803 -0.175 0.000 0.900 236 Q CB 1.058 29.681 28.738 -0.191 0.000 1.266 236 Q HN 0.329 nan 8.270 nan 0.000 0.430 237 L N 4.213 125.318 121.223 -0.197 0.000 2.417 237 L HA 0.273 4.619 4.340 0.009 0.000 0.268 237 L C -1.953 174.937 176.870 0.034 0.000 1.158 237 L CA -2.139 52.599 54.840 -0.171 0.000 0.819 237 L CB 0.018 41.779 42.059 -0.496 0.000 1.112 237 L HN 0.397 nan 8.230 nan 0.000 0.458 238 P HA 0.107 nan 4.420 nan 0.000 0.271 238 P C -2.282 175.219 177.300 0.336 0.000 1.216 238 P CA -1.456 61.742 63.100 0.163 0.000 0.771 238 P CB 0.300 32.067 31.700 0.112 0.000 0.864 239 P HA -0.172 nan 4.420 nan 0.000 0.217 239 P C 1.226 178.661 177.300 0.225 0.000 1.148 239 P CA 1.904 65.184 63.100 0.299 0.000 0.828 239 P CB -0.338 31.482 31.700 0.201 0.000 0.783 240 A N -0.594 122.333 122.820 0.177 0.000 2.235 240 A HA 0.216 4.542 4.320 0.009 0.000 0.208 240 A C 1.675 179.362 177.584 0.171 0.000 1.172 240 A CA 0.684 52.802 52.037 0.134 0.000 0.786 240 A CB -1.154 17.900 19.000 0.091 0.000 0.804 240 A HN 0.245 nan 8.150 nan 0.000 0.479 241 G N -0.236 108.719 108.800 0.260 0.000 3.458 241 G HA2 0.246 4.212 3.960 0.009 0.000 0.256 241 G HA3 0.246 4.212 3.960 0.009 0.000 0.256 241 G C 0.861 175.917 174.900 0.260 0.000 0.938 241 G CA -0.025 45.209 45.100 0.224 0.000 1.890 241 G HN 0.530 nan 8.290 nan 0.000 0.639 242 R N 0.496 121.127 120.500 0.217 0.000 2.091 242 R HA -0.097 4.249 4.340 0.009 0.000 0.238 242 R C 2.531 178.915 176.300 0.140 0.000 1.136 242 R CA 1.923 58.142 56.100 0.198 0.000 0.959 242 R CB -0.425 29.958 30.300 0.138 0.000 0.856 242 R HN 0.411 nan 8.270 nan 0.000 0.437 243 G N 1.133 109.994 108.800 0.102 0.000 2.446 243 G HA2 -0.248 3.718 3.960 0.009 0.000 0.217 243 G HA3 -0.248 3.718 3.960 0.009 0.000 0.217 243 G C 1.503 176.439 174.900 0.061 0.000 1.168 243 G CA 0.839 45.982 45.100 0.071 0.000 0.771 243 G HN 0.262 nan 8.290 nan 0.000 0.551 244 L N 0.732 121.991 121.223 0.060 0.000 2.042 244 L HA -0.088 4.258 4.340 0.009 0.000 0.210 244 L C 3.427 180.302 176.870 0.008 0.000 1.076 244 L CA 1.097 55.954 54.840 0.028 0.000 0.749 244 L CB -0.394 41.676 42.059 0.018 0.000 0.893 244 L HN 0.313 nan 8.230 nan 0.000 0.432 245 A N 0.147 122.986 122.820 0.032 0.000 1.902 245 A HA -0.210 4.115 4.320 0.009 0.000 0.217 245 A C 2.377 179.986 177.584 0.043 0.000 1.181 245 A CA 1.574 53.619 52.037 0.013 0.000 0.623 245 A CB -0.464 18.630 19.000 0.157 0.000 0.818 245 A HN 0.335 nan 8.150 nan 0.000 0.443 246 R N -0.735 119.806 120.500 0.068 0.000 2.081 246 R HA -0.080 4.266 4.340 0.009 0.000 0.235 246 R C 2.436 178.757 176.300 0.035 0.000 1.131 246 R CA 1.552 57.686 56.100 0.057 0.000 0.960 246 R CB -0.290 30.046 30.300 0.061 0.000 0.856 246 R HN 0.489 nan 8.270 nan 0.000 0.436 247 R N 0.303 120.820 120.500 0.028 0.000 2.092 247 R HA -0.029 4.317 4.340 0.009 0.000 0.231 247 R C 2.335 178.640 176.300 0.009 0.000 1.119 247 R CA 1.242 57.353 56.100 0.018 0.000 0.970 247 R CB -0.301 30.009 30.300 0.016 0.000 0.864 247 R HN 0.202 nan 8.270 nan 0.000 0.440 248 A N 1.194 124.013 122.820 -0.001 0.000 1.933 248 A HA -0.115 4.210 4.320 0.009 0.000 0.218 248 A C 2.142 179.726 177.584 -0.000 0.000 1.175 248 A CA 1.088 53.118 52.037 -0.011 0.000 0.628 248 A CB -0.457 18.518 19.000 -0.042 0.000 0.814 248 A HN 0.159 nan 8.150 nan 0.000 0.444 249 L N -0.885 120.343 121.223 0.009 0.000 2.017 249 L HA -0.206 4.140 4.340 0.009 0.000 0.208 249 L C 2.685 179.565 176.870 0.016 0.000 1.073 249 L CA 1.815 56.667 54.840 0.019 0.000 0.745 249 L CB -0.453 41.627 42.059 0.034 0.000 0.894 249 L HN 0.468 nan 8.230 nan 0.000 0.432 250 E N 0.564 120.774 120.200 0.016 0.000 2.051 250 E HA -0.263 4.093 4.350 0.009 0.000 0.192 250 E C 2.224 178.828 176.600 0.006 0.000 0.991 250 E CA 1.461 57.868 56.400 0.012 0.000 0.799 250 E CB -0.137 29.572 29.700 0.014 0.000 0.748 250 E HN 0.219 nan 8.360 nan 0.000 0.449 251 R N 0.183 120.686 120.500 0.006 0.000 2.080 251 R HA -0.186 4.160 4.340 0.009 0.000 0.236 251 R C 1.466 177.766 176.300 0.000 0.000 1.137 251 R CA 2.164 58.266 56.100 0.002 0.000 0.943 251 R CB -0.457 29.844 30.300 0.001 0.000 0.846 251 R HN 0.167 nan 8.270 nan 0.000 0.431 252 D N 0.311 120.712 120.400 0.002 0.000 2.144 252 D HA -0.181 4.464 4.640 0.009 0.000 0.200 252 D C 1.861 178.157 176.300 -0.006 0.000 0.978 252 D CA 1.355 55.356 54.000 0.002 0.000 0.833 252 D CB -0.221 40.586 40.800 0.012 0.000 0.961 252 D HN 0.327 nan 8.370 nan 0.000 0.470 253 M N 0.210 119.807 119.600 -0.005 0.000 2.080 253 M HA -0.200 4.286 4.480 0.009 0.000 0.260 253 M C 2.063 178.353 176.300 -0.017 0.000 1.068 253 M CA 1.336 56.629 55.300 -0.013 0.000 1.109 253 M CB 0.063 32.660 32.600 -0.004 0.000 1.342 253 M HN -0.173 nan 8.290 nan 0.000 0.405 254 S N 0.288 115.982 115.700 -0.010 0.000 2.382 254 S HA -0.148 4.328 4.470 0.009 0.000 0.228 254 S C 1.439 176.031 174.600 -0.013 0.000 1.027 254 S CA 1.464 59.658 58.200 -0.010 0.000 0.991 254 S CB -0.349 62.848 63.200 -0.005 0.000 0.823 254 S HN 0.578 nan 8.310 nan 0.000 0.469 255 E N -0.481 119.711 120.200 -0.014 0.000 2.489 255 E HA 0.197 4.553 4.350 0.009 0.000 0.193 255 E C 1.135 177.722 176.600 -0.022 0.000 1.057 255 E CA 0.332 56.723 56.400 -0.015 0.000 0.866 255 E CB 0.258 29.952 29.700 -0.011 0.000 0.916 255 E HN 0.558 nan 8.360 nan 0.000 0.500 256 G N 0.875 109.655 108.800 -0.032 0.000 2.227 256 G HA2 -0.190 3.776 3.960 0.009 0.000 0.168 256 G HA3 -0.190 3.776 3.960 0.009 0.000 0.168 256 G C 0.351 175.203 174.900 -0.079 0.000 1.006 256 G CA -0.273 44.797 45.100 -0.049 0.000 0.684 256 G HN 0.376 nan 8.290 nan 0.000 0.489 257 A N 0.629 123.407 122.820 -0.070 0.000 2.520 257 A HA 0.491 4.816 4.320 0.009 0.000 0.245 257 A C 1.128 178.601 177.584 -0.185 0.000 1.072 257 A CA 0.972 52.950 52.037 -0.097 0.000 0.761 257 A CB 0.240 19.216 19.000 -0.039 0.000 1.004 257 A HN 0.226 nan 8.150 nan 0.000 0.499 258 D N 1.593 121.759 120.400 -0.391 0.000 2.305 258 D HA 0.168 4.814 4.640 0.009 0.000 0.206 258 D C 0.884 176.923 176.300 -0.434 0.000 0.974 258 D CA 1.573 55.174 54.000 -0.665 0.000 0.871 258 D CB 0.480 40.350 40.800 -1.550 0.000 0.947 258 D HN 0.718 nan 8.370 nan 0.000 0.516 259 G N 0.528 109.253 108.800 -0.125 0.000 2.660 259 G HA2 0.526 4.492 3.960 0.009 0.000 0.290 259 G HA3 0.526 4.492 3.960 0.009 0.000 0.290 259 G C -1.601 173.384 174.900 0.143 0.000 1.432 259 G CA -0.739 44.501 45.100 0.234 0.000 0.807 259 G HN 0.071 nan 8.290 nan 0.000 0.485 260 I N -2.099 118.532 120.570 0.101 0.000 2.865 260 I HA 0.800 4.976 4.170 0.009 0.000 0.302 260 I C -1.049 175.071 176.117 0.006 0.000 1.140 260 I CA -1.324 60.005 61.300 0.049 0.000 1.021 260 I CB 2.234 40.258 38.000 0.040 0.000 1.233 260 I HN 0.426 nan 8.210 nan 0.000 0.427 261 I N 4.805 125.350 120.570 -0.042 0.000 2.404 261 I HA 0.536 4.711 4.170 0.009 0.000 0.293 261 I C -0.728 175.386 176.117 -0.005 0.000 0.992 261 I CA -1.163 60.079 61.300 -0.096 0.000 1.149 261 I CB 2.000 39.797 38.000 -0.338 0.000 1.315 261 I HN 0.354 nan 8.210 nan 0.000 0.446 262 V N 6.453 126.385 119.914 0.029 0.000 2.394 262 V HA 0.460 4.586 4.120 0.009 0.000 0.282 262 V C -0.114 176.059 176.094 0.132 0.000 1.031 262 V CA -0.546 61.817 62.300 0.105 0.000 0.881 262 V CB 1.466 33.371 31.823 0.137 0.000 0.982 262 V HN 0.668 nan 8.190 nan 0.000 0.451 263 K N 6.295 126.807 120.400 0.187 0.000 2.553 263 K HA 0.518 4.844 4.320 0.009 0.000 0.250 263 K C -2.969 173.759 176.600 0.213 0.000 0.953 263 K CA -1.589 54.822 56.287 0.207 0.000 0.800 263 K CB 3.169 35.780 32.500 0.185 0.000 1.243 263 K HN 0.317 nan 8.250 nan 0.000 0.435 264 P HA 0.090 nan 4.420 nan 0.000 0.306 264 P C -0.138 177.393 177.300 0.385 0.000 1.301 264 P CA -0.145 63.158 63.100 0.338 0.000 0.744 264 P CB 0.588 32.520 31.700 0.388 0.000 1.400 265 S N -3.236 112.695 115.700 0.387 0.000 3.386 265 S HA 0.024 4.500 4.470 0.009 0.000 0.181 265 S C 1.853 176.670 174.600 0.362 0.000 0.763 265 S CA 0.488 58.807 58.200 0.197 0.000 0.847 265 S CB -1.463 61.590 63.200 -0.246 0.000 0.980 265 S HN 0.269 nan 8.310 nan 0.000 0.676 266 T N 2.331 117.215 114.554 0.551 0.000 2.649 266 T HA -0.088 4.268 4.350 0.009 0.000 0.268 266 T C 1.169 175.913 174.700 0.073 0.000 1.036 266 T CA 2.107 64.424 62.100 0.361 0.000 1.157 266 T CB -0.747 68.324 68.868 0.339 0.000 0.861 266 T HN 0.372 nan 8.240 nan 0.000 0.445 267 F N -0.397 119.579 119.950 0.044 0.000 2.802 267 F HA 0.169 4.701 4.527 0.009 0.000 0.300 267 F C 0.699 176.025 175.800 -0.790 0.000 1.168 267 F CA 0.183 57.996 58.000 -0.312 0.000 1.433 267 F CB -0.171 38.636 39.000 -0.321 0.000 1.115 267 F HN 0.246 nan 8.300 nan 0.000 0.582 268 Y N -1.700 118.655 120.300 0.092 0.000 2.721 268 Y HA 0.263 4.817 4.550 0.008 0.000 0.251 268 Y C 1.280 177.204 175.900 0.040 0.000 1.136 268 Y CA -0.412 57.675 58.100 -0.021 0.000 1.142 268 Y CB -0.344 38.065 38.460 -0.084 0.000 1.212 268 Y HN -0.084 nan 8.280 nan 0.000 0.565 269 L N 0.618 121.904 121.223 0.104 0.000 2.127 269 L HA -0.248 4.097 4.340 0.009 0.000 0.211 269 L C 2.136 179.061 176.870 0.091 0.000 1.089 269 L CA 1.762 56.672 54.840 0.117 0.000 0.757 269 L CB -0.217 41.894 42.059 0.086 0.000 0.899 269 L HN 0.433 nan 8.230 nan 0.000 0.434 270 D N 0.280 120.715 120.400 0.058 0.000 2.178 270 D HA -0.210 4.436 4.640 0.009 0.000 0.201 270 D C 2.000 178.360 176.300 0.100 0.000 0.980 270 D CA 1.175 55.211 54.000 0.059 0.000 0.842 270 D CB -0.192 40.627 40.800 0.031 0.000 0.948 270 D HN 0.276 nan 8.370 nan 0.000 0.472 271 I N 0.646 121.305 120.570 0.149 0.000 2.439 271 I HA -0.102 4.073 4.170 0.009 0.000 0.251 271 I C 2.640 178.856 176.117 0.165 0.000 1.139 271 I CA 0.506 61.925 61.300 0.199 0.000 1.438 271 I CB -0.722 37.477 38.000 0.333 0.000 1.085 271 I HN 0.015 nan 8.210 nan 0.000 0.427 272 M N 0.170 119.861 119.600 0.150 0.000 2.108 272 M HA -0.242 4.244 4.480 0.009 0.000 0.261 272 M C 2.399 178.753 176.300 0.090 0.000 1.066 272 M CA 1.733 57.101 55.300 0.113 0.000 1.107 272 M CB -0.432 32.234 32.600 0.110 0.000 1.356 272 M HN 0.069 nan 8.290 nan 0.000 0.406 273 R N 0.960 121.510 120.500 0.085 0.000 2.081 273 R HA -0.131 4.215 4.340 0.009 0.000 0.235 273 R C 1.500 177.838 176.300 0.064 0.000 1.131 273 R CA 1.824 57.962 56.100 0.065 0.000 0.960 273 R CB -0.848 29.485 30.300 0.055 0.000 0.856 273 R HN 0.302 nan 8.270 nan 0.000 0.436 274 D N 0.097 120.543 120.400 0.076 0.000 2.104 274 D HA -0.144 4.502 4.640 0.009 0.000 0.194 274 D C 1.647 177.988 176.300 0.068 0.000 0.994 274 D CA 1.939 55.983 54.000 0.074 0.000 0.830 274 D CB -0.339 40.517 40.800 0.093 0.000 0.959 274 D HN 0.383 nan 8.370 nan 0.000 0.452 275 A N 0.867 123.733 122.820 0.077 0.000 1.972 275 A HA -0.169 4.157 4.320 0.009 0.000 0.219 275 A C 2.284 179.898 177.584 0.051 0.000 1.169 275 A CA 2.186 54.261 52.037 0.065 0.000 0.635 275 A CB -0.570 18.472 19.000 0.071 0.000 0.810 275 A HN 0.326 nan 8.150 nan 0.000 0.446 276 S N -0.131 115.599 115.700 0.051 0.000 2.447 276 S HA -0.131 4.344 4.470 0.009 0.000 0.233 276 S C 1.459 176.080 174.600 0.035 0.000 1.006 276 S CA 1.271 59.496 58.200 0.041 0.000 0.957 276 S CB -0.242 62.983 63.200 0.042 0.000 0.773 276 S HN 0.652 nan 8.310 nan 0.000 0.507 277 E N 1.377 121.599 120.200 0.036 0.000 2.099 277 E HA 0.181 4.537 4.350 0.009 0.000 0.191 277 E C 2.179 178.797 176.600 0.029 0.000 0.962 277 E CA 0.594 57.012 56.400 0.030 0.000 0.826 277 E CB -0.498 29.220 29.700 0.031 0.000 0.788 277 E HN 0.543 nan 8.360 nan 0.000 0.461 278 I N 0.966 121.556 120.570 0.033 0.000 2.226 278 I HA -0.200 3.976 4.170 0.009 0.000 0.245 278 I C 1.389 177.521 176.117 0.025 0.000 1.100 278 I CA 0.854 62.172 61.300 0.030 0.000 1.374 278 I CB -0.011 38.010 38.000 0.035 0.000 1.057 278 I HN 0.030 nan 8.210 nan 0.000 0.413 279 C N 1.589 120.906 119.300 0.028 0.000 2.422 279 C HA 0.131 4.597 4.460 0.009 0.000 0.301 279 C C 2.070 177.075 174.990 0.025 0.000 1.444 279 C CA -0.887 58.146 59.018 0.025 0.000 1.771 279 C CB -1.472 26.285 27.740 0.030 0.000 2.834 279 C HN 0.456 nan 8.230 nan 0.000 0.545 280 K N 0.123 120.536 120.400 0.022 0.000 2.209 280 K HA -0.121 4.205 4.320 0.009 0.000 0.204 280 K C 0.545 177.157 176.600 0.019 0.000 1.048 280 K CA 1.512 57.811 56.287 0.021 0.000 0.940 280 K CB -0.038 32.473 32.500 0.019 0.000 0.729 280 K HN 0.327 nan 8.250 nan 0.000 0.451 281 D N 0.848 121.258 120.400 0.016 0.000 2.339 281 D HA 0.150 4.796 4.640 0.009 0.000 0.217 281 D C 0.223 176.535 176.300 0.020 0.000 1.050 281 D CA 0.310 54.319 54.000 0.015 0.000 0.856 281 D CB 0.227 41.033 40.800 0.009 0.000 0.922 281 D HN 0.214 nan 8.370 nan 0.000 0.518 282 L N 0.864 122.103 121.223 0.027 0.000 2.334 282 L HA 0.409 4.755 4.340 0.009 0.000 0.273 282 L C -2.357 174.551 176.870 0.063 0.000 1.013 282 L CA -2.216 52.650 54.840 0.043 0.000 0.816 282 L CB 1.548 43.625 42.059 0.031 0.000 1.278 282 L HN -0.400 nan 8.230 nan 0.000 0.431 283 P HA 0.143 nan 4.420 nan 0.000 0.264 283 P C -0.860 176.483 177.300 0.072 0.000 1.193 283 P CA 0.398 63.549 63.100 0.086 0.000 0.763 283 P CB 0.383 32.155 31.700 0.121 0.000 0.810 284 I N 3.072 123.664 120.570 0.035 0.000 2.377 284 I HA 0.326 4.501 4.170 0.009 0.000 0.293 284 I C 0.012 176.122 176.117 -0.012 0.000 0.987 284 I CA -0.656 60.657 61.300 0.022 0.000 1.185 284 I CB 1.498 39.515 38.000 0.028 0.000 1.341 284 I HN 0.330 nan 8.210 nan 0.000 0.455 285 C N 6.053 125.332 119.300 -0.036 0.000 2.379 285 C HA 0.835 5.301 4.460 0.009 0.000 0.323 285 C C 0.420 175.342 174.990 -0.113 0.000 1.262 285 C CA -0.295 58.669 59.018 -0.090 0.000 1.581 285 C CB 0.396 28.065 27.740 -0.117 0.000 2.221 285 C HN 0.859 nan 8.230 nan 0.000 0.497 286 A N 5.022 127.727 122.820 -0.191 0.000 2.309 286 A HA 0.555 4.881 4.320 0.009 0.000 0.298 286 A C -1.172 176.243 177.584 -0.283 0.000 1.165 286 A CA -0.269 51.576 52.037 -0.321 0.000 0.821 286 A CB 0.302 18.851 19.000 -0.752 0.000 1.102 286 A HN 1.011 nan 8.150 nan 0.000 0.500 287 Y N 2.866 123.012 120.300 -0.257 0.000 2.402 287 Y HA 0.224 4.779 4.550 0.009 0.000 0.332 287 Y C 0.432 176.303 175.900 -0.048 0.000 0.960 287 Y CA -0.454 57.566 58.100 -0.134 0.000 1.228 287 Y CB 0.553 38.991 38.460 -0.037 0.000 1.120 287 Y HN 0.807 nan 8.280 nan 0.000 0.491 288 H N 6.989 126.103 119.070 0.074 0.000 3.157 288 H HA 0.217 4.778 4.556 0.009 0.000 0.260 288 H C -0.195 175.453 175.328 0.534 0.000 1.232 288 H CA -0.369 55.837 56.048 0.262 0.000 1.488 288 H CB 0.116 30.053 29.762 0.292 0.000 1.548 288 H HN 0.626 nan 8.280 nan 0.000 0.487 289 V N 2.507 122.654 119.914 0.388 0.000 3.264 289 V HA 0.046 4.172 4.120 0.009 0.000 0.304 289 V C 1.532 177.897 176.094 0.452 0.000 1.086 289 V CA 0.217 62.785 62.300 0.447 0.000 1.090 289 V CB 1.252 33.267 31.823 0.320 0.000 1.112 289 V HN 0.810 nan 8.190 nan 0.000 0.472 290 S N 1.517 117.511 115.700 0.489 0.000 2.365 290 S HA -0.129 4.347 4.470 0.009 0.000 0.225 290 S C 1.889 176.650 174.600 0.268 0.000 1.039 290 S CA 1.571 59.977 58.200 0.344 0.000 1.033 290 S CB -1.502 61.847 63.200 0.249 0.000 0.887 290 S HN 1.576 nan 8.310 nan 0.000 0.447 291 G N 1.149 110.068 108.800 0.198 0.000 2.422 291 G HA2 -0.066 3.899 3.960 0.009 0.000 0.218 291 G HA3 -0.066 3.899 3.960 0.009 0.000 0.218 291 G C 1.382 176.354 174.900 0.120 0.000 1.140 291 G CA 0.665 45.828 45.100 0.105 0.000 0.775 291 G HN 0.650 nan 8.290 nan 0.000 0.545 292 E N -0.716 119.570 120.200 0.144 0.000 2.047 292 E HA -0.113 4.242 4.350 0.009 0.000 0.191 292 E C 1.998 178.712 176.600 0.189 0.000 0.987 292 E CA 0.821 57.331 56.400 0.184 0.000 0.799 292 E CB -0.281 29.522 29.700 0.173 0.000 0.752 292 E HN 0.593 nan 8.360 nan 0.000 0.449 293 Y N 1.209 121.501 120.300 -0.014 0.000 2.097 293 Y HA -0.277 4.279 4.550 0.009 0.000 0.282 293 Y C 2.270 178.358 175.900 0.312 0.000 1.152 293 Y CA 1.700 59.946 58.100 0.243 0.000 1.136 293 Y CB -0.201 38.481 38.460 0.370 0.000 0.975 293 Y HN 0.010 nan 8.280 nan 0.000 0.498 294 A N 0.590 123.488 122.820 0.129 0.000 1.969 294 A HA -0.206 4.119 4.320 0.009 0.000 0.218 294 A C 2.397 180.021 177.584 0.067 0.000 1.169 294 A CA 1.622 53.668 52.037 0.014 0.000 0.635 294 A CB -0.900 18.127 19.000 0.044 0.000 0.810 294 A HN 0.740 nan 8.150 nan 0.000 0.445 295 M N -0.462 119.206 119.600 0.115 0.000 2.117 295 M HA -0.093 4.393 4.480 0.009 0.000 0.262 295 M C 1.816 178.193 176.300 0.128 0.000 1.065 295 M CA 1.607 56.983 55.300 0.127 0.000 1.114 295 M CB -0.273 32.434 32.600 0.178 0.000 1.361 295 M HN 0.411 nan 8.290 nan 0.000 0.408 296 L N -0.864 120.451 121.223 0.153 0.000 2.017 296 L HA -0.265 4.080 4.340 0.009 0.000 0.208 296 L C 2.715 179.579 176.870 -0.010 0.000 1.073 296 L CA 1.274 56.175 54.840 0.102 0.000 0.745 296 L CB -1.461 40.700 42.059 0.171 0.000 0.894 296 L HN 0.439 nan 8.230 nan 0.000 0.432 297 H N -0.180 118.866 119.070 -0.041 0.000 2.319 297 H HA -0.140 4.422 4.556 0.009 0.000 0.299 297 H C 2.261 177.572 175.328 -0.028 0.000 1.092 297 H CA 1.655 57.661 56.048 -0.070 0.000 1.302 297 H CB 0.032 29.683 29.762 -0.184 0.000 1.373 297 H HN 0.359 nan 8.280 nan 0.000 0.497 298 A N 1.144 124.027 122.820 0.104 0.000 1.883 298 A HA -0.157 4.169 4.320 0.009 0.000 0.217 298 A C 2.716 180.330 177.584 0.050 0.000 1.186 298 A CA 2.055 54.130 52.037 0.063 0.000 0.624 298 A CB -0.932 18.098 19.000 0.050 0.000 0.822 298 A HN 0.460 nan 8.150 nan 0.000 0.444 299 A N -0.387 122.463 122.820 0.050 0.000 1.933 299 A HA 0.187 4.513 4.320 0.009 0.000 0.218 299 A C 2.496 180.094 177.584 0.024 0.000 1.175 299 A CA 2.073 54.133 52.037 0.038 0.000 0.628 299 A CB -0.966 18.062 19.000 0.047 0.000 0.814 299 A HN 1.069 nan 8.150 nan 0.000 0.444 300 A N 0.715 123.543 122.820 0.014 0.000 1.898 300 A HA -0.169 4.157 4.320 0.009 0.000 0.216 300 A C 2.001 179.597 177.584 0.020 0.000 1.181 300 A CA 1.678 53.716 52.037 0.001 0.000 0.620 300 A CB -0.598 18.381 19.000 -0.035 0.000 0.819 300 A HN 0.783 nan 8.150 nan 0.000 0.442 301 E N -0.453 119.770 120.200 0.039 0.000 2.347 301 E HA -0.172 4.184 4.350 0.009 0.000 0.196 301 E C 1.601 178.218 176.600 0.028 0.000 1.008 301 E CA 1.393 57.818 56.400 0.042 0.000 0.852 301 E CB -0.154 29.579 29.700 0.055 0.000 0.783 301 E HN 0.430 nan 8.360 nan 0.000 0.505 302 K N 0.267 120.681 120.400 0.024 0.000 2.444 302 K HA 0.096 4.422 4.320 0.009 0.000 0.193 302 K C 1.078 177.686 176.600 0.013 0.000 1.024 302 K CA 0.876 57.174 56.287 0.018 0.000 1.077 302 K CB 0.153 32.665 32.500 0.019 0.000 0.833 302 K HN 0.298 nan 8.250 nan 0.000 0.517 303 G N -0.556 108.251 108.800 0.012 0.000 2.176 303 G HA2 -0.259 3.706 3.960 0.009 0.000 0.253 303 G HA3 -0.259 3.706 3.960 0.009 0.000 0.253 303 G C 0.810 175.712 174.900 0.003 0.000 0.979 303 G CA 0.396 45.499 45.100 0.006 0.000 0.641 303 G HN 0.143 nan 8.290 nan 0.000 0.530 304 V N -0.144 119.774 119.914 0.007 0.000 2.358 304 V HA 0.179 4.305 4.120 0.009 0.000 0.246 304 V C 1.738 177.832 176.094 0.001 0.000 1.047 304 V CA 2.126 64.430 62.300 0.006 0.000 1.035 304 V CB -0.217 31.615 31.823 0.015 0.000 0.658 304 V HN 1.379 nan 8.190 nan 0.000 0.452 305 V N -2.538 117.375 119.914 -0.001 0.000 3.160 305 V HA 0.659 4.785 4.120 0.009 0.000 0.310 305 V C -1.264 174.817 176.094 -0.020 0.000 1.181 305 V CA -1.183 61.111 62.300 -0.011 0.000 1.047 305 V CB 2.127 33.946 31.823 -0.005 0.000 1.068 305 V HN 0.185 nan 8.190 nan 0.000 0.441 306 D N 0.858 121.237 120.400 -0.035 0.000 2.295 306 D HA 0.332 4.978 4.640 0.009 0.000 0.248 306 D C 0.747 177.008 176.300 -0.066 0.000 1.154 306 D CA -0.333 53.636 54.000 -0.050 0.000 0.857 306 D CB 1.612 42.370 40.800 -0.070 0.000 1.117 306 D HN 0.694 nan 8.370 nan 0.000 0.468 307 L N 5.122 126.308 121.223 -0.061 0.000 1.990 307 L HA -0.157 4.188 4.340 0.009 0.000 0.213 307 L C 2.073 178.874 176.870 -0.115 0.000 1.072 307 L CA 1.927 56.722 54.840 -0.076 0.000 0.755 307 L CB -0.500 41.523 42.059 -0.060 0.000 0.889 307 L HN 0.559 nan 8.230 nan 0.000 0.432 308 K N -1.611 118.655 120.400 -0.224 0.000 2.026 308 K HA -0.172 4.154 4.320 0.009 0.000 0.208 308 K C 1.888 178.271 176.600 -0.361 0.000 1.048 308 K CA 1.951 57.845 56.287 -0.654 0.000 0.929 308 K CB -0.215 31.768 32.500 -0.862 0.000 0.713 308 K HN 0.454 nan 8.250 nan 0.000 0.439 309 T N 1.478 115.902 114.554 -0.216 0.000 2.652 309 T HA -0.179 4.177 4.350 0.009 0.000 0.267 309 T C 1.768 176.444 174.700 -0.039 0.000 1.039 309 T CA 1.523 63.553 62.100 -0.117 0.000 1.153 309 T CB -0.194 68.609 68.868 -0.107 0.000 0.863 309 T HN 0.195 nan 8.240 nan 0.000 0.428 310 I N 1.180 121.722 120.570 -0.046 0.000 2.546 310 I HA 0.103 4.279 4.170 0.009 0.000 0.255 310 I C 2.381 178.503 176.117 0.009 0.000 1.163 310 I CA 0.352 61.648 61.300 -0.007 0.000 1.457 310 I CB -0.614 37.388 38.000 0.004 0.000 1.092 310 I HN 0.175 nan 8.210 nan 0.000 0.434 311 A N 0.128 122.929 122.820 -0.031 0.000 1.865 311 A HA -0.237 4.089 4.320 0.009 0.000 0.217 311 A C 2.191 179.769 177.584 -0.011 0.000 1.191 311 A CA 1.959 53.960 52.037 -0.060 0.000 0.623 311 A CB -1.315 17.589 19.000 -0.159 0.000 0.826 311 A HN 0.417 nan 8.150 nan 0.000 0.444 312 F N -0.284 119.650 119.950 -0.026 0.000 2.171 312 F HA -0.116 4.416 4.527 0.009 0.000 0.300 312 F C 2.428 178.226 175.800 -0.003 0.000 1.090 312 F CA 1.820 59.861 58.000 0.068 0.000 1.293 312 F CB -0.129 38.843 39.000 -0.046 0.000 1.013 312 F HN 0.384 nan 8.300 nan 0.000 0.486 313 E N 0.148 120.414 120.200 0.110 0.000 2.028 313 E HA -0.210 4.146 4.350 0.009 0.000 0.191 313 E C 2.363 178.917 176.600 -0.076 0.000 0.988 313 E CA 1.665 58.076 56.400 0.018 0.000 0.799 313 E CB -0.097 29.601 29.700 -0.005 0.000 0.755 313 E HN 0.378 nan 8.360 nan 0.000 0.447 314 S N -0.245 115.397 115.700 -0.097 0.000 2.368 314 S HA -0.207 4.268 4.470 0.009 0.000 0.225 314 S C 1.849 175.983 174.600 -0.777 0.000 1.030 314 S CA 1.442 59.469 58.200 -0.289 0.000 0.999 314 S CB -0.586 62.547 63.200 -0.110 0.000 0.844 314 S HN 0.349 nan 8.310 nan 0.000 0.459 315 H N 1.463 120.080 119.070 -0.755 0.000 2.395 315 H HA 0.198 4.760 4.556 0.010 0.000 0.299 315 H C 2.403 177.416 175.328 -0.525 0.000 1.070 315 H CA 1.544 57.052 56.048 -0.900 0.000 1.356 315 H CB -0.512 28.931 29.762 -0.532 0.000 1.401 315 H HN 0.533 nan 8.280 nan 0.000 0.524 316 Q N -0.435 119.276 119.800 -0.148 0.000 2.226 316 Q HA -0.084 4.262 4.340 0.009 0.000 0.204 316 Q C 2.444 178.383 176.000 -0.101 0.000 0.975 316 Q CA 1.016 56.783 55.803 -0.059 0.000 0.866 316 Q CB -0.104 28.656 28.738 0.036 0.000 0.915 316 Q HN 0.575 nan 8.270 nan 0.000 0.440 317 G N 0.269 108.943 108.800 -0.208 0.000 2.446 317 G HA2 -0.240 3.725 3.960 0.009 0.000 0.217 317 G HA3 -0.240 3.725 3.960 0.009 0.000 0.217 317 G C 1.087 175.985 174.900 -0.004 0.000 1.168 317 G CA 0.596 45.615 45.100 -0.135 0.000 0.771 317 G HN 0.332 nan 8.290 nan 0.000 0.551 318 F N 0.671 120.604 119.950 -0.028 0.000 2.095 318 F HA -0.091 4.441 4.527 0.008 0.000 0.298 318 F C 2.672 178.457 175.800 -0.025 0.000 1.104 318 F CA 0.438 58.414 58.000 -0.040 0.000 1.232 318 F CB -0.378 38.558 39.000 -0.108 0.000 0.987 318 F HN 0.037 nan 8.300 nan 0.000 0.475 319 L N -0.050 121.254 121.223 0.135 0.000 2.046 319 L HA -0.201 4.145 4.340 0.009 0.000 0.208 319 L C 2.625 179.530 176.870 0.058 0.000 1.077 319 L CA 1.270 56.155 54.840 0.075 0.000 0.747 319 L CB -0.788 41.297 42.059 0.043 0.000 0.896 319 L HN 0.116 nan 8.230 nan 0.000 0.432 320 R N 0.744 121.271 120.500 0.044 0.000 2.103 320 R HA -0.195 4.150 4.340 0.009 0.000 0.242 320 R C 2.149 178.475 176.300 0.044 0.000 1.142 320 R CA 1.687 57.807 56.100 0.033 0.000 0.960 320 R CB -0.239 30.070 30.300 0.016 0.000 0.858 320 R HN 0.359 nan 8.270 nan 0.000 0.439 321 A N -1.015 121.845 122.820 0.067 0.000 2.209 321 A HA 0.133 4.459 4.320 0.009 0.000 0.212 321 A C 1.415 179.040 177.584 0.069 0.000 1.158 321 A CA 1.190 53.271 52.037 0.073 0.000 0.742 321 A CB -0.057 19.006 19.000 0.104 0.000 0.790 321 A HN 0.660 nan 8.150 nan 0.000 0.472 322 G N -2.582 106.257 108.800 0.065 0.000 2.296 322 G HA2 0.204 4.169 3.960 0.009 0.000 0.188 322 G HA3 0.204 4.169 3.960 0.009 0.000 0.188 322 G C 0.463 175.391 174.900 0.048 0.000 1.000 322 G CA 0.030 45.160 45.100 0.051 0.000 0.672 322 G HN 1.428 nan 8.290 nan 0.000 0.483 323 A N 0.642 123.498 122.820 0.059 0.000 2.466 323 A HA 0.624 4.950 4.320 0.009 0.000 0.238 323 A C 1.318 178.917 177.584 0.026 0.000 1.074 323 A CA 1.171 53.230 52.037 0.037 0.000 0.774 323 A CB 0.126 19.146 19.000 0.035 0.000 1.015 323 A HN 1.243 nan 8.150 nan 0.000 0.498 324 R N 0.729 121.229 120.500 0.001 0.000 2.509 324 R HA 0.488 4.834 4.340 0.009 0.000 0.297 324 R C -0.904 175.371 176.300 -0.041 0.000 0.951 324 R CA -0.148 55.944 56.100 -0.012 0.000 1.103 324 R CB -0.106 30.186 30.300 -0.013 0.000 1.283 324 R HN 0.477 nan 8.270 nan 0.000 0.534 325 L N 1.377 122.566 121.223 -0.055 0.000 2.409 325 L HA 0.618 4.964 4.340 0.009 0.000 0.262 325 L C -0.995 175.808 176.870 -0.112 0.000 0.992 325 L CA -1.194 53.590 54.840 -0.094 0.000 0.817 325 L CB 2.804 44.789 42.059 -0.122 0.000 1.350 325 L HN 0.011 nan 8.230 nan 0.000 0.411 326 I N 2.793 123.283 120.570 -0.133 0.000 2.512 326 I HA 0.391 4.567 4.170 0.009 0.000 0.287 326 I C -0.738 175.254 176.117 -0.208 0.000 1.069 326 I CA -0.350 60.846 61.300 -0.173 0.000 1.056 326 I CB 2.354 40.290 38.000 -0.108 0.000 1.229 326 I HN 0.389 nan 8.210 nan 0.000 0.429 327 I N 5.033 125.409 120.570 -0.323 0.000 2.312 327 I HA 0.347 4.523 4.170 0.009 0.000 0.291 327 I C 0.209 176.060 176.117 -0.442 0.000 1.031 327 I CA 0.175 61.181 61.300 -0.489 0.000 1.293 327 I CB 1.292 38.751 38.000 -0.902 0.000 1.403 327 I HN 0.554 nan 8.210 nan 0.000 0.484 328 T N 4.461 118.859 114.554 -0.259 0.000 3.041 328 T HA 0.339 4.694 4.350 0.009 0.000 0.321 328 T C 0.288 174.996 174.700 0.013 0.000 1.184 328 T CA -0.393 61.688 62.100 -0.031 0.000 1.050 328 T CB 0.718 69.799 68.868 0.354 0.000 1.159 328 T HN 0.408 nan 8.240 nan 0.000 0.469 329 Y N 3.171 123.581 120.300 0.183 0.000 2.616 329 Y HA 0.227 4.783 4.550 0.010 0.000 0.296 329 Y C 1.799 177.780 175.900 0.136 0.000 1.154 329 Y CA 0.358 58.473 58.100 0.025 0.000 1.325 329 Y CB 0.011 37.966 38.460 -0.841 0.000 1.007 329 Y HN 0.457 nan 8.280 nan 0.000 0.542 330 L N -0.797 120.667 121.223 0.402 0.000 2.653 330 L HA 0.197 4.543 4.340 0.009 0.000 0.231 330 L C 2.226 179.223 176.870 0.212 0.000 1.153 330 L CA 0.027 55.085 54.840 0.364 0.000 0.933 330 L CB -0.245 42.094 42.059 0.468 0.000 1.175 330 L HN 0.185 nan 8.230 nan 0.000 0.473 331 A N 1.247 124.129 122.820 0.104 0.000 1.917 331 A HA -0.124 4.201 4.320 0.009 0.000 0.219 331 A C -0.195 177.218 177.584 -0.286 0.000 1.182 331 A CA 1.675 53.668 52.037 -0.073 0.000 0.633 331 A CB -1.459 17.431 19.000 -0.182 0.000 0.819 331 A HN 0.283 nan 8.150 nan 0.000 0.448 332 P HA -0.098 nan 4.420 nan 0.000 0.217 332 P C 0.999 178.049 177.300 -0.417 0.000 1.150 332 P CA 1.426 64.260 63.100 -0.444 0.000 0.832 332 P CB -0.019 31.435 31.700 -0.410 0.000 0.787 333 E N -1.204 118.679 120.200 -0.528 0.000 2.077 333 E HA -0.130 4.225 4.350 0.009 0.000 0.193 333 E C 1.707 177.574 176.600 -1.222 0.000 0.989 333 E CA 1.168 56.897 56.400 -1.119 0.000 0.800 333 E CB -0.985 27.803 29.700 -1.520 0.000 0.746 333 E HN 0.252 nan 8.360 nan 0.000 0.452 334 F N 0.160 119.766 119.950 -0.574 0.000 2.234 334 F HA -0.091 4.443 4.527 0.010 0.000 0.299 334 F C 1.836 177.564 175.800 -0.121 0.000 1.087 334 F CA 0.657 58.544 58.000 -0.188 0.000 1.340 334 F CB -0.083 38.845 39.000 -0.120 0.000 1.031 334 F HN -0.013 nan 8.300 nan 0.000 0.500 335 L N -0.570 120.628 121.223 -0.042 0.000 2.265 335 L HA -0.203 4.142 4.340 0.009 0.000 0.215 335 L C 1.702 178.543 176.870 -0.048 0.000 1.117 335 L CA 0.888 55.702 54.840 -0.043 0.000 0.782 335 L CB -0.476 41.515 42.059 -0.113 0.000 0.914 335 L HN 0.094 nan 8.230 nan 0.000 0.441 336 D N -1.121 119.191 120.400 -0.146 0.000 2.197 336 D HA -0.124 4.522 4.640 0.009 0.000 0.212 336 D C 2.031 178.386 176.300 0.093 0.000 0.963 336 D CA 0.782 54.728 54.000 -0.089 0.000 0.864 336 D CB -0.057 40.618 40.800 -0.209 0.000 1.009 336 D HN 0.269 nan 8.370 nan 0.000 0.479 337 W N 1.354 122.686 121.300 0.054 0.000 2.363 337 W HA 0.038 4.704 4.660 0.009 0.000 0.296 337 W C 2.065 178.722 176.519 0.230 0.000 1.212 337 W CA 0.227 57.657 57.345 0.141 0.000 1.260 337 W CB -0.970 28.599 29.460 0.183 0.000 1.131 337 W HN 0.014 nan 8.180 nan 0.000 0.530 338 L N 0.146 121.646 121.223 0.461 0.000 2.551 338 L HA -0.129 4.217 4.340 0.009 0.000 0.228 338 L C 1.770 178.767 176.870 0.212 0.000 1.153 338 L CA 0.629 55.684 54.840 0.359 0.000 0.851 338 L CB -0.536 41.708 42.059 0.308 0.000 0.959 338 L HN -0.204 nan 8.230 nan 0.000 0.451 339 D N 0.238 120.743 120.400 0.175 0.000 2.103 339 D HA -0.065 4.581 4.640 0.009 0.000 0.199 339 D C 1.018 177.379 176.300 0.103 0.000 0.978 339 D CA 0.776 54.845 54.000 0.114 0.000 0.829 339 D CB 0.088 40.941 40.800 0.088 0.000 0.981 339 D HN 0.389 nan 8.370 nan 0.000 0.464 340 E N 0.000 120.275 120.200 0.124 0.000 2.725 340 E HA 0.000 4.356 4.350 0.009 0.000 0.291 340 E CA 0.000 56.451 56.400 0.085 0.000 0.976 340 E CB 0.000 29.762 29.700 0.102 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440