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 1qh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEVLPALT DNYMYLVIDD ETKEAAIVDP VQPQKVVDAA RKHGVKLTTV DATA SEQUENCE LTTHHHWDHA GGNEKLVKLE SGLKVYGGDD RIGALTHKIT HLSTLQVGSL DATA SEQUENCE NVKCLATPCH TSGHICYFVS KPGGSEPPAV FTGDTLFVAG CGKFYEGTAD DATA SEQUENCE EMCKALLEVL GRLPPDTRVY CGHEYTINNL KFARHVEPGN AAIREKLAWA DATA SEQUENCE KEKYSIGEPT VPSTLAEEFT YNPFMRVREK TVQQHAGETD PVTTMRAVRR DATA SEQUENCE EKDQFKMPRD 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 K N 2.693 123.067 120.400 -0.042 0.000 2.471 2 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 2 K C -2.149 174.403 176.600 -0.080 0.000 0.938 2 K CA -0.610 55.649 56.287 -0.048 0.000 0.796 2 K CB 2.566 35.030 32.500 -0.059 0.000 1.161 2 K HN 0.711 nan 8.250 nan 0.000 0.425 3 V N 4.136 124.012 119.914 -0.063 0.000 2.384 3 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 3 V C -0.451 175.600 176.094 -0.072 0.000 1.020 3 V CA -0.792 61.440 62.300 -0.114 0.000 0.850 3 V CB 1.466 33.121 31.823 -0.280 0.000 0.987 3 V HN 0.655 nan 8.190 nan 0.000 0.436 4 E N 3.767 123.910 120.200 -0.095 0.000 2.081 4 E HA 0.339 4.689 4.350 -0.000 0.000 0.276 4 E C -0.631 175.977 176.600 0.013 0.000 0.950 4 E CA -0.443 55.917 56.400 -0.066 0.000 0.776 4 E CB 2.047 31.630 29.700 -0.194 0.000 1.094 4 E HN 0.418 nan 8.360 nan 0.000 0.402 5 V N 4.979 124.931 119.914 0.063 0.000 2.508 5 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 5 V C 0.435 176.500 176.094 -0.049 0.000 1.041 5 V CA -0.181 62.123 62.300 0.007 0.000 1.016 5 V CB 0.201 32.027 31.823 0.006 0.000 0.984 5 V HN 0.455 nan 8.190 nan 0.000 0.478 6 L N 7.668 128.820 121.223 -0.119 0.000 2.353 6 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 6 L C -2.520 174.359 176.870 0.016 0.000 1.003 6 L CA -1.811 53.006 54.840 -0.038 0.000 0.862 6 L CB 1.935 43.955 42.059 -0.066 0.000 1.221 6 L HN 0.428 nan 8.230 nan 0.000 0.430 7 P HA 0.213 nan 4.420 nan 0.000 0.269 7 P C -0.745 176.519 177.300 -0.059 0.000 1.209 7 P CA -0.015 63.123 63.100 0.064 0.000 0.776 7 P CB 1.047 32.802 31.700 0.092 0.000 0.876 8 A N 2.412 125.142 122.820 -0.149 0.000 2.572 8 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 8 A C -0.386 177.106 177.584 -0.154 0.000 1.072 8 A CA -0.701 51.253 52.037 -0.139 0.000 0.691 8 A CB 0.401 19.301 19.000 -0.167 0.000 1.291 8 A HN 0.541 nan 8.150 nan 0.000 0.404 9 L N -0.661 120.508 121.223 -0.090 0.000 6.780 9 L HA -0.357 3.983 4.340 -0.000 0.000 0.053 9 L C 1.655 178.500 176.870 -0.042 0.000 1.778 9 L CA 1.352 56.162 54.840 -0.049 0.000 1.657 9 L CB -1.578 40.430 42.059 -0.086 0.000 2.738 9 L HN 0.858 nan 8.230 nan 0.000 1.065 10 T N -1.024 113.518 114.554 -0.021 0.000 2.939 10 T HA 0.010 4.360 4.350 -0.000 0.000 0.254 10 T C 0.512 175.190 174.700 -0.038 0.000 1.041 10 T CA 1.546 63.646 62.100 -0.000 0.000 1.142 10 T CB -0.183 68.715 68.868 0.050 0.000 0.874 10 T HN 0.786 nan 8.240 nan 0.000 0.452 11 D N -0.359 119.994 120.400 -0.079 0.000 2.740 11 D HA 0.172 4.811 4.640 -0.000 0.000 0.305 11 D C -0.506 175.561 176.300 -0.389 0.000 1.583 11 D CA -0.536 53.356 54.000 -0.178 0.000 0.790 11 D CB -1.071 39.711 40.800 -0.030 0.000 1.187 11 D HN 0.065 nan 8.370 nan 0.000 0.447 12 N N -0.114 118.318 118.700 -0.446 0.000 2.495 12 N HA 0.476 5.216 4.740 -0.000 0.000 0.280 12 N C -1.343 173.750 175.510 -0.694 0.000 1.168 12 N CA -0.132 52.521 53.050 -0.661 0.000 0.978 12 N CB 0.738 38.863 38.487 -0.604 0.000 1.191 12 N HN -0.002 nan 8.380 nan 0.000 0.497 13 Y N 0.635 120.722 120.300 -0.355 0.000 2.391 13 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 13 Y C -0.261 175.322 175.900 -0.529 0.000 0.965 13 Y CA -0.654 57.196 58.100 -0.418 0.000 1.067 13 Y CB 1.069 39.266 38.460 -0.438 0.000 1.199 13 Y HN 0.234 nan 8.280 nan 0.000 0.450 14 M N 3.337 122.719 119.600 -0.363 0.000 2.537 14 M HA 0.533 5.013 4.480 -0.000 0.000 0.324 14 M C -1.610 174.360 176.300 -0.549 0.000 1.187 14 M CA -0.813 54.289 55.300 -0.330 0.000 0.993 14 M CB 1.813 34.301 32.600 -0.187 0.000 1.666 14 M HN 0.511 nan 8.290 nan 0.000 0.461 15 Y N 1.450 121.701 120.300 -0.082 0.000 2.346 15 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 15 Y C -0.916 174.822 175.900 -0.269 0.000 0.985 15 Y CA -0.881 57.117 58.100 -0.169 0.000 1.112 15 Y CB 1.532 39.865 38.460 -0.211 0.000 1.170 15 Y HN 0.494 nan 8.280 nan 0.000 0.447 16 L N 5.001 126.172 121.223 -0.088 0.000 2.261 16 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 16 L C -1.000 175.760 176.870 -0.183 0.000 1.059 16 L CA -0.390 54.362 54.840 -0.147 0.000 0.816 16 L CB 0.440 42.421 42.059 -0.130 0.000 1.191 16 L HN 0.454 nan 8.230 nan 0.000 0.431 17 V N 7.301 127.078 119.914 -0.229 0.000 2.320 17 V HA 0.321 4.441 4.120 -0.000 0.000 0.265 17 V C 0.428 176.428 176.094 -0.157 0.000 1.048 17 V CA -0.297 61.873 62.300 -0.216 0.000 0.865 17 V CB 0.437 32.075 31.823 -0.307 0.000 1.043 17 V HN 0.564 nan 8.190 nan 0.000 0.474 18 I N 3.774 124.264 120.570 -0.134 0.000 2.331 18 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 18 I C 0.061 176.133 176.117 -0.075 0.000 0.998 18 I CA -0.329 60.907 61.300 -0.106 0.000 1.267 18 I CB 1.496 39.422 38.000 -0.124 0.000 1.386 18 I HN 0.511 nan 8.210 nan 0.000 0.476 19 D N 6.110 126.473 120.400 -0.061 0.000 2.422 19 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 19 D C 0.782 177.064 176.300 -0.030 0.000 1.190 19 D CA -0.162 53.811 54.000 -0.044 0.000 0.905 19 D CB 0.605 41.381 40.800 -0.041 0.000 1.034 19 D HN 0.400 nan 8.370 nan 0.000 0.507 20 D N 3.080 123.465 120.400 -0.024 0.000 2.311 20 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 20 D C 0.963 177.259 176.300 -0.007 0.000 0.972 20 D CA 0.888 54.882 54.000 -0.011 0.000 0.887 20 D CB 0.587 41.383 40.800 -0.006 0.000 0.915 20 D HN 0.673 nan 8.370 nan 0.000 0.497 21 E N 0.366 120.560 120.200 -0.011 0.000 2.021 21 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 21 E C 2.245 178.841 176.600 -0.007 0.000 0.971 21 E CA 1.235 57.630 56.400 -0.007 0.000 0.825 21 E CB -0.137 29.558 29.700 -0.009 0.000 0.788 21 E HN 0.234 nan 8.360 nan 0.000 0.460 22 T N -0.830 113.718 114.554 -0.010 0.000 3.118 22 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 22 T C 0.603 175.298 174.700 -0.008 0.000 1.139 22 T CA 0.229 62.323 62.100 -0.009 0.000 1.085 22 T CB 0.030 68.891 68.868 -0.012 0.000 0.934 22 T HN -0.015 nan 8.240 nan 0.000 0.518 23 K N 0.495 120.890 120.400 -0.009 0.000 3.230 23 K HA -0.129 4.191 4.320 -0.000 0.000 0.285 23 K C -0.474 176.119 176.600 -0.012 0.000 1.196 23 K CA 0.706 56.989 56.287 -0.006 0.000 0.838 23 K CB -2.291 30.211 32.500 0.002 0.000 1.262 23 K HN 0.710 nan 8.250 nan 0.000 0.492 24 E N -0.367 119.820 120.200 -0.022 0.000 2.227 24 E HA 0.719 5.069 4.350 -0.000 0.000 0.268 24 E C -0.241 176.331 176.600 -0.046 0.000 0.990 24 E CA -0.395 55.988 56.400 -0.029 0.000 0.856 24 E CB 1.579 31.262 29.700 -0.028 0.000 1.159 24 E HN 0.334 nan 8.360 nan 0.000 0.401 25 A N 0.801 123.588 122.820 -0.054 0.000 2.587 25 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 25 A C -1.541 175.986 177.584 -0.095 0.000 1.087 25 A CA -0.454 51.534 52.037 -0.081 0.000 0.692 25 A CB 1.685 20.638 19.000 -0.078 0.000 1.291 25 A HN 0.580 nan 8.150 nan 0.000 0.407 26 A N 0.071 122.808 122.820 -0.139 0.000 2.354 26 A HA 0.846 5.166 4.320 -0.000 0.000 0.321 26 A C -1.074 176.395 177.584 -0.192 0.000 1.125 26 A CA -0.440 51.497 52.037 -0.167 0.000 0.799 26 A CB 1.052 19.914 19.000 -0.229 0.000 1.293 26 A HN 1.701 nan 8.150 nan 0.000 0.452 27 I N 1.031 121.492 120.570 -0.182 0.000 2.465 27 I HA 0.538 4.707 4.170 -0.000 0.000 0.291 27 I C -0.990 175.005 176.117 -0.204 0.000 1.014 27 I CA -0.541 60.656 61.300 -0.172 0.000 1.093 27 I CB 2.013 39.948 38.000 -0.109 0.000 1.267 27 I HN 0.325 nan 8.210 nan 0.000 0.431 28 V N 7.135 126.924 119.914 -0.208 0.000 2.383 28 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 28 V C -0.640 175.436 176.094 -0.030 0.000 1.036 28 V CA -0.472 61.732 62.300 -0.160 0.000 0.889 28 V CB 0.871 32.595 31.823 -0.164 0.000 0.985 28 V HN 0.849 nan 8.190 nan 0.000 0.459 29 D N 4.963 125.362 120.400 -0.003 0.000 2.927 29 D HA -0.113 4.527 4.640 -0.000 0.000 0.236 29 D C -2.024 174.243 176.300 -0.055 0.000 1.163 29 D CA 0.359 54.371 54.000 0.019 0.000 0.801 29 D CB -0.378 40.496 40.800 0.122 0.000 0.975 29 D HN 0.524 nan 8.370 nan 0.000 0.413 30 P HA 0.044 nan 4.420 nan 0.000 0.218 30 P C 1.178 178.445 177.300 -0.056 0.000 1.793 30 P CA -0.267 62.796 63.100 -0.060 0.000 0.941 30 P CB 0.688 32.362 31.700 -0.045 0.000 1.919 31 V N 1.418 121.275 119.914 -0.094 0.000 2.594 31 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 31 V C 1.048 177.121 176.094 -0.035 0.000 1.069 31 V CA 1.811 64.061 62.300 -0.084 0.000 1.082 31 V CB -0.406 31.293 31.823 -0.208 0.000 0.680 31 V HN 0.345 nan 8.190 nan 0.000 0.469 32 Q N 0.050 119.822 119.800 -0.047 0.000 2.571 32 Q HA 0.260 4.600 4.340 -0.000 0.000 0.243 32 Q C -1.927 174.062 176.000 -0.019 0.000 1.055 32 Q CA -1.781 54.010 55.803 -0.020 0.000 0.815 32 Q CB 1.519 30.240 28.738 -0.028 0.000 1.151 32 Q HN 0.372 nan 8.270 nan 0.000 0.519 33 P HA -0.222 nan 4.420 nan 0.000 0.215 33 P C 1.309 178.604 177.300 -0.007 0.000 1.157 33 P CA 1.142 64.237 63.100 -0.008 0.000 0.868 33 P CB 0.420 32.120 31.700 0.001 0.000 0.788 34 Q N -0.070 119.729 119.800 -0.002 0.000 2.135 34 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 34 Q C 2.147 178.145 176.000 -0.004 0.000 0.981 34 Q CA 1.481 57.283 55.803 -0.002 0.000 0.856 34 Q CB -0.663 28.075 28.738 0.001 0.000 0.902 34 Q HN 0.309 nan 8.270 nan 0.000 0.425 35 K N -0.167 120.228 120.400 -0.008 0.000 2.097 35 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 35 K C 1.958 178.554 176.600 -0.008 0.000 1.049 35 K CA 1.062 57.343 56.287 -0.009 0.000 0.933 35 K CB 0.172 32.661 32.500 -0.017 0.000 0.717 35 K HN 0.009 nan 8.250 nan 0.000 0.442 36 V N 0.563 120.467 119.914 -0.016 0.000 2.295 36 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 36 V C 2.297 178.387 176.094 -0.005 0.000 1.049 36 V CA 1.517 63.806 62.300 -0.019 0.000 1.024 36 V CB -0.227 31.578 31.823 -0.030 0.000 0.648 36 V HN 0.142 nan 8.190 nan 0.000 0.447 37 V N 0.298 120.209 119.914 -0.005 0.000 2.287 37 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 37 V C 2.316 178.413 176.094 0.006 0.000 1.053 37 V CA 2.274 64.574 62.300 -0.000 0.000 1.027 37 V CB -0.730 31.092 31.823 -0.002 0.000 0.646 37 V HN 0.561 nan 8.190 nan 0.000 0.447 38 D N 0.262 120.666 120.400 0.006 0.000 2.117 38 D HA -0.119 4.520 4.640 -0.000 0.000 0.197 38 D C 2.240 178.552 176.300 0.020 0.000 0.987 38 D CA 1.650 55.653 54.000 0.006 0.000 0.829 38 D CB -0.323 40.478 40.800 0.001 0.000 0.961 38 D HN 0.445 nan 8.370 nan 0.000 0.460 39 A N 1.264 124.109 122.820 0.041 0.000 1.877 39 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 39 A C 2.356 180.034 177.584 0.157 0.000 1.186 39 A CA 2.418 54.521 52.037 0.111 0.000 0.620 39 A CB -0.837 18.219 19.000 0.093 0.000 0.822 39 A HN 0.238 nan 8.150 nan 0.000 0.443 40 A N -0.469 122.399 122.820 0.079 0.000 1.940 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 40 A C 2.251 179.872 177.584 0.062 0.000 1.176 40 A CA 1.680 53.756 52.037 0.066 0.000 0.631 40 A CB -0.434 18.578 19.000 0.020 0.000 0.814 40 A HN 0.565 nan 8.150 nan 0.000 0.446 41 R N -0.658 119.862 120.500 0.033 0.000 2.090 41 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 41 R C 2.321 178.615 176.300 -0.010 0.000 1.110 41 R CA 1.497 57.604 56.100 0.010 0.000 0.973 41 R CB -0.224 30.076 30.300 -0.000 0.000 0.869 41 R HN 0.633 nan 8.270 nan 0.000 0.440 42 K N 0.130 120.508 120.400 -0.036 0.000 2.147 42 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 42 K C 1.093 177.553 176.600 -0.235 0.000 1.049 42 K CA 1.370 57.569 56.287 -0.147 0.000 0.936 42 K CB 0.090 32.465 32.500 -0.209 0.000 0.722 42 K HN 0.313 nan 8.250 nan 0.000 0.446 43 H N -0.680 118.384 119.070 -0.010 0.000 2.517 43 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 43 H C 0.510 175.831 175.328 -0.010 0.000 1.023 43 H CA 0.556 56.598 56.048 -0.010 0.000 1.169 43 H CB 0.527 30.281 29.762 -0.012 0.000 1.454 43 H HN 0.511 nan 8.280 nan 0.000 0.556 44 G N 1.997 110.833 108.800 0.060 0.000 2.356 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 44 G C 0.433 175.357 174.900 0.039 0.000 1.022 44 G CA 0.734 45.855 45.100 0.035 0.000 0.961 44 G HN 0.408 nan 8.290 nan 0.000 0.510 45 V N -3.965 115.976 119.914 0.046 0.000 2.960 45 V HA 0.852 4.971 4.120 -0.000 0.000 0.315 45 V C 0.171 176.271 176.094 0.009 0.000 1.087 45 V CA -1.619 60.695 62.300 0.023 0.000 0.982 45 V CB 2.206 34.038 31.823 0.016 0.000 1.039 45 V HN 0.350 nan 8.190 nan 0.000 0.437 46 K N 2.583 122.982 120.400 -0.002 0.000 2.253 46 K HA 0.468 4.788 4.320 -0.000 0.000 0.277 46 K C -0.988 175.603 176.600 -0.015 0.000 1.053 46 K CA -0.727 55.557 56.287 -0.006 0.000 0.892 46 K CB 1.370 33.866 32.500 -0.005 0.000 1.102 46 K HN 0.790 nan 8.250 nan 0.000 0.469 47 L N 5.183 126.396 121.223 -0.016 0.000 2.410 47 L HA 0.071 4.411 4.340 -0.000 0.000 0.273 47 L C 0.908 177.765 176.870 -0.021 0.000 1.144 47 L CA 1.029 55.854 54.840 -0.026 0.000 0.863 47 L CB 0.950 42.994 42.059 -0.024 0.000 1.140 47 L HN 0.869 nan 8.230 nan 0.000 0.463 48 T N -1.188 113.350 114.554 -0.026 0.000 2.954 48 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 48 T C 0.545 175.242 174.700 -0.004 0.000 0.983 48 T CA 0.255 62.347 62.100 -0.013 0.000 0.941 48 T CB 0.145 69.005 68.868 -0.014 0.000 1.141 48 T HN 0.538 nan 8.240 nan 0.000 0.500 49 T N 1.580 116.121 114.554 -0.021 0.000 2.909 49 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 49 T C -1.341 173.338 174.700 -0.035 0.000 1.073 49 T CA -0.562 61.538 62.100 -0.000 0.000 0.999 49 T CB 2.563 71.412 68.868 -0.032 0.000 1.098 49 T HN 0.050 nan 8.240 nan 0.000 0.477 50 V N 3.452 123.371 119.914 0.007 0.000 2.487 50 V HA 0.526 4.645 4.120 -0.000 0.000 0.298 50 V C -0.721 175.338 176.094 -0.059 0.000 1.028 50 V CA -0.801 61.475 62.300 -0.040 0.000 0.860 50 V CB 1.503 33.320 31.823 -0.010 0.000 0.991 50 V HN 0.687 nan 8.190 nan 0.000 0.427 51 L N 4.424 125.507 121.223 -0.234 0.000 2.298 51 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 51 L C -0.084 176.615 176.870 -0.285 0.000 1.013 51 L CA -0.253 54.274 54.840 -0.521 0.000 0.824 51 L CB 1.837 43.230 42.059 -1.111 0.000 1.221 51 L HN 0.570 nan 8.230 nan 0.000 0.418 52 T N -0.427 114.128 114.554 0.002 0.000 2.756 52 T HA 0.172 4.522 4.350 -0.000 0.000 0.290 52 T C 1.261 176.149 174.700 0.312 0.000 0.985 52 T CA -0.463 61.726 62.100 0.148 0.000 0.955 52 T CB 1.524 70.471 68.868 0.131 0.000 0.930 52 T HN 0.759 nan 8.240 nan 0.000 0.451 53 T N -0.300 114.406 114.554 0.253 0.000 2.812 53 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 53 T C 0.753 175.334 174.700 -0.198 0.000 1.042 53 T CA 0.831 62.972 62.100 0.068 0.000 1.140 53 T CB -0.330 68.579 68.868 0.069 0.000 0.870 53 T HN 0.868 nan 8.240 nan 0.000 0.445 54 H N -0.825 118.105 119.070 -0.233 0.000 2.967 54 H HA 0.263 4.819 4.556 -0.000 0.000 0.318 54 H C 0.644 175.981 175.328 0.015 0.000 1.375 54 H CA -0.253 55.701 56.048 -0.156 0.000 1.132 54 H CB 0.037 29.661 29.762 -0.230 0.000 1.848 54 H HN 0.232 nan 8.280 nan 0.000 0.524 55 H N 0.360 119.423 119.070 -0.012 0.000 2.524 55 H HA 0.040 4.596 4.556 -0.000 0.000 0.282 55 H C -0.501 174.897 175.328 0.117 0.000 1.016 55 H CA 0.306 56.383 56.048 0.048 0.000 1.270 55 H CB -0.521 29.305 29.762 0.106 0.000 1.394 55 H HN 0.592 nan 8.280 nan 0.000 0.568 56 H N 1.103 119.841 119.070 -0.553 0.000 3.038 56 H HA -0.130 4.426 4.556 -0.000 0.000 0.338 56 H C 1.261 176.533 175.328 -0.094 0.000 1.041 56 H CA 0.070 55.927 56.048 -0.318 0.000 1.394 56 H CB 0.624 30.311 29.762 -0.126 0.000 1.357 56 H HN 0.577 nan 8.280 nan 0.000 0.600 57 W N 5.374 126.713 121.300 0.066 0.000 2.342 57 W HA -0.195 4.465 4.660 0.000 0.000 0.297 57 W C 0.963 177.498 176.519 0.028 0.000 1.213 57 W CA 1.305 58.676 57.345 0.043 0.000 1.251 57 W CB -0.451 29.021 29.460 0.021 0.000 1.136 57 W HN 0.702 nan 8.180 nan 0.000 0.526 58 D N -0.895 118.757 120.400 -1.248 0.000 2.378 58 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 58 D C 1.562 177.365 176.300 -0.828 0.000 0.980 58 D CA 1.158 54.371 54.000 -1.312 0.000 0.907 58 D CB -1.005 39.059 40.800 -1.228 0.000 0.899 58 D HN 0.398 nan 8.370 nan 0.000 0.527 59 H N -0.206 118.657 119.070 -0.344 0.000 2.426 59 H HA 0.381 4.937 4.556 -0.000 0.000 0.286 59 H C 1.485 176.735 175.328 -0.130 0.000 0.990 59 H CA 0.708 56.620 56.048 -0.226 0.000 1.237 59 H CB 0.535 30.123 29.762 -0.289 0.000 1.466 59 H HN 0.242 nan 8.280 nan 0.000 0.525 60 A N 0.935 123.775 122.820 0.032 0.000 2.303 60 A HA 0.234 4.553 4.320 -0.000 0.000 0.217 60 A C 2.297 179.932 177.584 0.085 0.000 1.205 60 A CA 0.673 52.748 52.037 0.062 0.000 0.875 60 A CB -0.357 18.699 19.000 0.092 0.000 0.910 60 A HN 0.359 nan 8.150 nan 0.000 0.501 61 G N -0.158 108.707 108.800 0.110 0.000 2.498 61 G HA2 0.092 4.052 3.960 -0.000 0.000 0.219 61 G HA3 0.092 4.052 3.960 -0.000 0.000 0.219 61 G C 1.129 176.106 174.900 0.128 0.000 1.119 61 G CA 1.124 46.336 45.100 0.187 0.000 0.766 61 G HN 0.661 nan 8.290 nan 0.000 0.552 62 G N -0.167 108.675 108.800 0.070 0.000 3.159 62 G HA2 0.050 4.010 3.960 -0.000 0.000 0.232 62 G HA3 0.050 4.010 3.960 -0.000 0.000 0.232 62 G C 1.309 176.230 174.900 0.034 0.000 1.116 62 G CA 0.068 45.197 45.100 0.048 0.000 0.767 62 G HN 0.223 nan 8.290 nan 0.000 0.547 63 N N 1.622 120.346 118.700 0.040 0.000 2.069 63 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 63 N C 2.089 177.616 175.510 0.028 0.000 1.031 63 N CA 1.136 54.205 53.050 0.032 0.000 0.852 63 N CB -0.109 38.402 38.487 0.041 0.000 1.018 63 N HN 0.388 nan 8.380 nan 0.000 0.423 64 E N 0.620 120.842 120.200 0.036 0.000 2.077 64 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 64 E C 1.812 178.425 176.600 0.022 0.000 0.989 64 E CA 0.890 57.307 56.400 0.028 0.000 0.800 64 E CB -0.113 29.607 29.700 0.033 0.000 0.746 64 E HN 0.451 nan 8.360 nan 0.000 0.452 65 K N 0.915 121.329 120.400 0.025 0.000 2.103 65 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 65 K C 2.238 178.845 176.600 0.013 0.000 1.052 65 K CA 0.442 56.741 56.287 0.019 0.000 0.945 65 K CB -0.035 32.479 32.500 0.023 0.000 0.722 65 K HN -0.014 nan 8.250 nan 0.000 0.443 66 L N 0.889 122.119 121.223 0.011 0.000 2.046 66 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 66 L C 1.936 178.808 176.870 0.003 0.000 1.077 66 L CA 1.401 56.244 54.840 0.004 0.000 0.747 66 L CB -0.399 41.659 42.059 -0.001 0.000 0.896 66 L HN -0.001 nan 8.230 nan 0.000 0.432 67 V N -0.370 119.548 119.914 0.006 0.000 2.594 67 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 67 V C 2.466 178.563 176.094 0.005 0.000 1.069 67 V CA 1.817 64.120 62.300 0.005 0.000 1.082 67 V CB -0.677 31.150 31.823 0.006 0.000 0.680 67 V HN 0.472 nan 8.190 nan 0.000 0.469 68 K N -0.586 119.818 120.400 0.006 0.000 2.296 68 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 68 K C 1.855 178.457 176.600 0.004 0.000 1.048 68 K CA 0.750 57.040 56.287 0.005 0.000 0.966 68 K CB 0.022 32.526 32.500 0.007 0.000 0.754 68 K HN 0.392 nan 8.250 nan 0.000 0.466 69 L N 0.311 121.536 121.223 0.003 0.000 2.354 69 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 69 L C 0.362 177.232 176.870 0.001 0.000 1.091 69 L CA 0.556 55.398 54.840 0.002 0.000 0.828 69 L CB 0.292 42.352 42.059 0.001 0.000 0.973 69 L HN 0.040 nan 8.230 nan 0.000 0.461 70 E N 0.519 120.719 120.200 0.000 0.000 2.246 70 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 70 E C -0.845 175.756 176.600 0.001 0.000 0.880 70 E CA -0.128 56.272 56.400 -0.000 0.000 0.762 70 E CB 2.326 32.024 29.700 -0.003 0.000 1.180 70 E HN 0.011 nan 8.360 nan 0.000 0.416 71 S N 0.241 115.942 115.700 0.001 0.000 2.646 71 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 71 S C 1.048 175.651 174.600 0.004 0.000 1.222 71 S CA 0.289 58.491 58.200 0.003 0.000 1.014 71 S CB 1.423 64.625 63.200 0.003 0.000 0.991 71 S HN 0.797 nan 8.310 nan 0.000 0.533 72 G N 0.076 108.879 108.800 0.006 0.000 2.155 72 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.257 72 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.257 72 G C -0.167 174.740 174.900 0.012 0.000 0.983 72 G CA 0.205 45.311 45.100 0.010 0.000 0.676 72 G HN 0.742 nan 8.290 nan 0.000 0.528 73 L N 0.565 121.793 121.223 0.009 0.000 2.426 73 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 73 L C 0.918 177.795 176.870 0.013 0.000 1.169 73 L CA 0.382 55.227 54.840 0.008 0.000 0.836 73 L CB 0.756 42.817 42.059 0.003 0.000 1.112 73 L HN 0.162 nan 8.230 nan 0.000 0.465 74 K N 2.681 123.088 120.400 0.013 0.000 2.211 74 K HA 0.524 4.844 4.320 -0.000 0.000 0.275 74 K C -1.231 175.344 176.600 -0.040 0.000 1.024 74 K CA -0.604 55.665 56.287 -0.030 0.000 0.887 74 K CB 1.605 34.064 32.500 -0.068 0.000 1.084 74 K HN 0.270 nan 8.250 nan 0.000 0.463 75 V N 4.836 124.692 119.914 -0.097 0.000 2.376 75 V HA 0.270 4.389 4.120 -0.000 0.000 0.287 75 V C -1.011 175.024 176.094 -0.098 0.000 1.015 75 V CA -0.938 61.341 62.300 -0.034 0.000 0.834 75 V CB 0.242 32.064 31.823 -0.002 0.000 1.001 75 V HN 0.604 nan 8.190 nan 0.000 0.428 76 Y N 2.423 122.745 120.300 0.037 0.000 2.387 76 Y HA 0.852 5.402 4.550 -0.000 0.000 0.330 76 Y C 0.842 176.826 175.900 0.140 0.000 1.133 76 Y CA 0.005 58.163 58.100 0.096 0.000 1.152 76 Y CB 2.303 40.801 38.460 0.063 0.000 1.215 76 Y HN 0.775 nan 8.280 nan 0.000 0.466 77 G N -0.531 108.469 108.800 0.333 0.000 2.489 77 G HA2 0.418 4.377 3.960 -0.000 0.000 0.291 77 G HA3 0.418 4.377 3.960 -0.000 0.000 0.291 77 G C -0.399 174.624 174.900 0.204 0.000 1.487 77 G CA -0.281 44.981 45.100 0.270 0.000 0.795 77 G HN 0.806 nan 8.290 nan 0.000 0.513 78 G N -0.790 108.100 108.800 0.151 0.000 3.575 78 G HA2 0.448 4.408 3.960 -0.000 0.000 0.273 78 G HA3 0.448 4.408 3.960 -0.000 0.000 0.273 78 G C -0.362 174.588 174.900 0.083 0.000 1.053 78 G CA 0.224 45.388 45.100 0.107 0.000 0.803 78 G HN 0.540 nan 8.290 nan 0.000 0.528 79 D N -0.147 120.304 120.400 0.085 0.000 2.936 79 D HA 0.158 4.798 4.640 -0.000 0.000 0.238 79 D C -0.128 176.197 176.300 0.043 0.000 1.248 79 D CA -0.440 53.593 54.000 0.055 0.000 0.903 79 D CB 2.038 42.881 40.800 0.072 0.000 1.544 79 D HN -0.173 nan 8.370 nan 0.000 0.543 80 D N 2.040 122.450 120.400 0.016 0.000 2.228 80 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 80 D C 1.583 177.890 176.300 0.012 0.000 0.988 80 D CA 0.889 54.897 54.000 0.012 0.000 0.864 80 D CB 0.195 40.994 40.800 -0.001 0.000 0.928 80 D HN 0.413 nan 8.370 nan 0.000 0.469 81 R N -0.061 120.429 120.500 -0.015 0.000 2.285 81 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 81 R C 0.657 177.019 176.300 0.103 0.000 1.068 81 R CA 0.075 56.176 56.100 0.001 0.000 1.004 81 R CB 0.032 30.222 30.300 -0.182 0.000 0.873 81 R HN 0.208 nan 8.270 nan 0.000 0.467 82 I N 1.198 121.835 120.570 0.111 0.000 2.471 82 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 82 I C 1.088 177.259 176.117 0.090 0.000 1.079 82 I CA -0.153 61.224 61.300 0.128 0.000 1.398 82 I CB 1.056 39.130 38.000 0.124 0.000 1.403 82 I HN 0.059 nan 8.210 nan 0.000 0.530 83 G N 4.231 113.086 108.800 0.091 0.000 2.503 83 G HA2 0.412 4.372 3.960 -0.000 0.000 0.257 83 G HA3 0.412 4.372 3.960 -0.000 0.000 0.257 83 G C 0.687 175.616 174.900 0.048 0.000 1.214 83 G CA 0.173 45.312 45.100 0.065 0.000 0.839 83 G HN 1.145 nan 8.290 nan 0.000 0.559 84 A N 0.647 123.486 122.820 0.032 0.000 2.847 84 A HA -0.170 4.150 4.320 -0.000 0.000 0.263 84 A C 0.810 178.400 177.584 0.010 0.000 1.391 84 A CA 0.899 52.947 52.037 0.018 0.000 0.866 84 A CB -2.278 16.734 19.000 0.021 0.000 1.057 84 A HN 0.764 nan 8.150 nan 0.000 0.673 85 L N -0.442 120.789 121.223 0.012 0.000 2.485 85 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 85 L C 1.884 178.732 176.870 -0.037 0.000 1.207 85 L CA 0.797 55.636 54.840 -0.001 0.000 0.855 85 L CB 0.683 42.748 42.059 0.010 0.000 1.114 85 L HN 0.734 nan 8.230 nan 0.000 0.485 86 T N -2.706 111.814 114.554 -0.057 0.000 2.964 86 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 86 T C 0.251 174.763 174.700 -0.313 0.000 1.000 86 T CA -0.088 61.946 62.100 -0.110 0.000 0.992 86 T CB 0.144 69.013 68.868 0.003 0.000 1.087 86 T HN 0.553 nan 8.240 nan 0.000 0.489 87 H N 0.813 119.704 119.070 -0.299 0.000 2.840 87 H HA 0.686 5.242 4.556 -0.000 0.000 0.340 87 H C -1.037 174.231 175.328 -0.100 0.000 1.004 87 H CA -0.969 54.915 56.048 -0.273 0.000 1.288 87 H CB 1.776 31.161 29.762 -0.628 0.000 1.607 87 H HN 0.077 nan 8.280 nan 0.000 0.522 88 K N 3.357 123.803 120.400 0.076 0.000 2.234 88 K HA 0.441 4.760 4.320 -0.000 0.000 0.277 88 K C -0.927 175.772 176.600 0.165 0.000 1.038 88 K CA -0.556 55.797 56.287 0.109 0.000 0.888 88 K CB 0.101 32.636 32.500 0.058 0.000 1.091 88 K HN 0.531 nan 8.250 nan 0.000 0.467 89 I N 0.250 120.946 120.570 0.210 0.000 2.982 89 I HA 0.715 4.885 4.170 -0.000 0.000 0.312 89 I C 0.152 176.347 176.117 0.130 0.000 1.041 89 I CA -0.562 60.859 61.300 0.202 0.000 1.053 89 I CB 1.745 39.915 38.000 0.283 0.000 1.248 89 I HN 0.587 nan 8.210 nan 0.000 0.471 90 T N -1.213 113.403 114.554 0.104 0.000 2.654 90 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 90 T C -1.127 173.627 174.700 0.090 0.000 1.062 90 T CA -0.453 61.702 62.100 0.091 0.000 1.041 90 T CB 0.439 69.358 68.868 0.086 0.000 1.417 90 T HN 0.868 nan 8.240 nan 0.000 0.510 91 H N 1.331 120.401 119.070 0.001 0.000 3.070 91 H HA 0.294 4.850 4.556 -0.000 0.000 0.313 91 H C 1.073 176.397 175.328 -0.005 0.000 0.997 91 H CA 1.568 57.607 56.048 -0.014 0.000 1.438 91 H CB -0.523 29.227 29.762 -0.019 0.000 1.455 91 H HN 0.586 nan 8.280 nan 0.000 0.575 92 L N 2.429 123.402 121.223 -0.416 0.000 4.950 92 L HA -0.303 4.037 4.340 -0.000 0.000 0.413 92 L C 0.191 176.997 176.870 -0.107 0.000 1.020 92 L CA 0.557 55.220 54.840 -0.296 0.000 1.239 92 L CB -2.100 39.791 42.059 -0.280 0.000 2.004 92 L HN 0.489 nan 8.230 nan 0.000 0.658 93 S N 0.560 116.232 115.700 -0.046 0.000 2.560 93 S HA 0.381 4.851 4.470 -0.000 0.000 0.284 93 S C 0.709 175.309 174.600 0.001 0.000 1.327 93 S CA 0.541 58.749 58.200 0.012 0.000 1.055 93 S CB 1.087 64.330 63.200 0.071 0.000 0.868 93 S HN 0.407 nan 8.310 nan 0.000 0.506 94 T N 0.720 115.279 114.554 0.008 0.000 2.908 94 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 94 T C -0.592 174.089 174.700 -0.032 0.000 1.034 94 T CA -0.984 61.111 62.100 -0.007 0.000 1.010 94 T CB 0.913 69.782 68.868 0.001 0.000 1.068 94 T HN 0.605 nan 8.240 nan 0.000 0.481 95 L N -1.274 119.902 121.223 -0.079 0.000 2.765 95 L HA 0.744 5.083 4.340 -0.000 0.000 0.263 95 L C -1.385 175.421 176.870 -0.107 0.000 1.068 95 L CA -1.285 53.478 54.840 -0.128 0.000 0.903 95 L CB 1.834 43.680 42.059 -0.356 0.000 1.512 95 L HN 0.661 nan 8.230 nan 0.000 0.404 96 Q N 0.347 120.088 119.800 -0.097 0.000 2.394 96 Q HA 0.729 5.069 4.340 -0.000 0.000 0.273 96 Q C -1.569 174.378 176.000 -0.088 0.000 1.089 96 Q CA -1.042 54.716 55.803 -0.074 0.000 0.812 96 Q CB 3.409 32.124 28.738 -0.039 0.000 1.353 96 Q HN 0.553 nan 8.270 nan 0.000 0.438 97 V N 2.321 122.185 119.914 -0.084 0.000 2.305 97 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 97 V C 0.719 176.778 176.094 -0.058 0.000 1.020 97 V CA 0.342 62.593 62.300 -0.082 0.000 0.811 97 V CB 0.262 32.019 31.823 -0.110 0.000 1.031 97 V HN 1.086 nan 8.190 nan 0.000 0.439 98 G N 5.158 113.933 108.800 -0.042 0.000 2.591 98 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.298 98 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.298 98 G C 1.120 176.003 174.900 -0.027 0.000 1.195 98 G CA 0.594 45.676 45.100 -0.031 0.000 0.989 98 G HN 0.706 nan 8.290 nan 0.000 0.551 99 S N 0.673 116.358 115.700 -0.025 0.000 2.522 99 S HA 0.261 4.731 4.470 -0.000 0.000 0.227 99 S C 1.258 175.842 174.600 -0.026 0.000 0.986 99 S CA 0.565 58.752 58.200 -0.021 0.000 0.929 99 S CB -0.179 63.010 63.200 -0.017 0.000 0.769 99 S HN 0.492 nan 8.310 nan 0.000 0.529 100 L N 2.374 123.575 121.223 -0.037 0.000 2.397 100 L HA 0.265 4.605 4.340 -0.000 0.000 0.271 100 L C -0.043 176.802 176.870 -0.042 0.000 1.148 100 L CA -0.307 54.507 54.840 -0.043 0.000 0.825 100 L CB 0.198 42.223 42.059 -0.058 0.000 1.117 100 L HN 0.102 nan 8.230 nan 0.000 0.456 101 N N 1.070 119.750 118.700 -0.033 0.000 2.456 101 N HA 0.521 5.261 4.740 -0.000 0.000 0.288 101 N C -1.227 174.276 175.510 -0.012 0.000 1.059 101 N CA -0.554 52.486 53.050 -0.016 0.000 0.946 101 N CB 2.173 40.669 38.487 0.014 0.000 1.150 101 N HN 0.187 nan 8.380 nan 0.000 0.479 102 V N 1.693 121.603 119.914 -0.008 0.000 2.588 102 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 102 V C -0.343 175.793 176.094 0.069 0.000 1.042 102 V CA -0.754 61.562 62.300 0.027 0.000 0.877 102 V CB 1.669 33.469 31.823 -0.037 0.000 0.996 102 V HN 0.607 nan 8.190 nan 0.000 0.425 103 K N 3.516 124.012 120.400 0.160 0.000 2.376 103 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 103 K C -1.111 175.550 176.600 0.101 0.000 0.939 103 K CA -0.396 55.964 56.287 0.122 0.000 0.809 103 K CB 1.413 34.005 32.500 0.152 0.000 1.121 103 K HN 0.767 nan 8.250 nan 0.000 0.425 104 C N 5.006 124.310 119.300 0.006 0.000 2.435 104 C HA 0.442 4.902 4.460 -0.000 0.000 0.375 104 C C -0.183 174.737 174.990 -0.116 0.000 1.281 104 C CA -0.799 58.164 59.018 -0.091 0.000 1.963 104 C CB -0.773 26.926 27.740 -0.070 0.000 2.490 104 C HN 0.657 nan 8.230 nan 0.000 0.557 105 L N 3.444 124.612 121.223 -0.092 0.000 2.343 105 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 105 L C 0.433 177.398 176.870 0.159 0.000 0.996 105 L CA -0.221 54.659 54.840 0.065 0.000 0.831 105 L CB 1.051 43.142 42.059 0.052 0.000 1.232 105 L HN 0.789 nan 8.230 nan 0.000 0.413 106 A N 1.828 124.894 122.820 0.410 0.000 2.409 106 A HA 0.516 4.836 4.320 -0.000 0.000 0.267 106 A C 0.586 178.159 177.584 -0.018 0.000 1.127 106 A CA -0.112 51.990 52.037 0.109 0.000 0.795 106 A CB 0.001 19.034 19.000 0.055 0.000 1.061 106 A HN 0.724 nan 8.150 nan 0.000 0.502 107 T N 1.296 115.849 114.554 -0.003 0.000 3.585 107 T HA 0.469 4.819 4.350 -0.000 0.000 0.252 107 T C -2.735 171.911 174.700 -0.090 0.000 1.382 107 T CA -1.536 60.517 62.100 -0.078 0.000 1.584 107 T CB 0.346 69.147 68.868 -0.111 0.000 0.892 107 T HN 0.443 nan 8.240 nan 0.000 0.671 108 P HA 0.316 nan 4.420 nan 0.000 0.268 108 P C 0.274 177.507 177.300 -0.112 0.000 1.204 108 P CA -0.099 62.970 63.100 -0.051 0.000 0.768 108 P CB 1.401 33.072 31.700 -0.047 0.000 0.842 109 C N 2.486 121.733 119.300 -0.088 0.000 4.434 109 C HA -0.118 4.341 4.460 -0.000 0.000 0.266 109 C C 2.120 177.101 174.990 -0.016 0.000 1.602 109 C CA 1.015 59.949 59.018 -0.140 0.000 1.850 109 C CB -1.367 26.178 27.740 -0.325 0.000 1.589 109 C HN 0.694 nan 8.230 nan 0.000 0.469 110 H N 2.143 121.144 119.070 -0.115 0.000 2.319 110 H HA 0.050 4.606 4.556 -0.000 0.000 0.297 110 H C 0.831 176.252 175.328 0.155 0.000 1.097 110 H CA 2.987 59.041 56.048 0.009 0.000 1.285 110 H CB -0.042 29.621 29.762 -0.164 0.000 1.368 110 H HN 0.826 nan 8.280 nan 0.000 0.495 111 T N -3.255 111.363 114.554 0.106 0.000 2.896 111 T HA 0.356 4.706 4.350 -0.000 0.000 0.297 111 T C 1.237 176.010 174.700 0.121 0.000 1.108 111 T CA -0.303 61.878 62.100 0.136 0.000 1.004 111 T CB 1.529 70.522 68.868 0.209 0.000 1.159 111 T HN 0.266 nan 8.240 nan 0.000 0.499 112 S N 0.475 116.236 115.700 0.102 0.000 2.423 112 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 112 S C 1.789 176.429 174.600 0.066 0.000 1.014 112 S CA 0.743 58.978 58.200 0.059 0.000 0.965 112 S CB -0.699 62.524 63.200 0.038 0.000 0.785 112 S HN 1.198 nan 8.310 nan 0.000 0.495 113 G N 0.548 109.406 108.800 0.097 0.000 3.434 113 G HA2 0.148 4.108 3.960 -0.000 0.000 0.258 113 G HA3 0.148 4.108 3.960 -0.000 0.000 0.258 113 G C 0.078 175.048 174.900 0.117 0.000 1.128 113 G CA -0.494 44.661 45.100 0.091 0.000 0.792 113 G HN 0.523 nan 8.290 nan 0.000 0.539 114 H N 0.996 120.093 119.070 0.046 0.000 2.928 114 H HA 0.171 4.727 4.556 -0.000 0.000 0.338 114 H C -0.565 174.750 175.328 -0.023 0.000 1.047 114 H CA 0.477 56.536 56.048 0.018 0.000 1.435 114 H CB 0.750 30.472 29.762 -0.067 0.000 1.428 114 H HN -0.082 nan 8.280 nan 0.000 0.590 115 I N 4.988 125.483 120.570 -0.126 0.000 2.582 115 I HA 0.078 4.248 4.170 -0.000 0.000 0.292 115 I C -0.032 175.953 176.117 -0.221 0.000 1.066 115 I CA -0.488 60.718 61.300 -0.157 0.000 1.053 115 I CB 1.564 39.360 38.000 -0.341 0.000 1.241 115 I HN 0.514 nan 8.210 nan 0.000 0.421 116 C N 5.828 125.049 119.300 -0.132 0.000 2.341 116 C HA 0.512 4.972 4.460 -0.000 0.000 0.338 116 C C -0.307 174.573 174.990 -0.184 0.000 1.257 116 C CA -0.492 58.509 59.018 -0.028 0.000 1.883 116 C CB 0.320 28.102 27.740 0.071 0.000 2.334 116 C HN 0.507 nan 8.230 nan 0.000 0.524 117 Y N 1.709 122.142 120.300 0.222 0.000 2.334 117 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 117 Y C -0.098 175.973 175.900 0.285 0.000 0.960 117 Y CA -0.555 57.676 58.100 0.218 0.000 1.164 117 Y CB 0.669 39.234 38.460 0.175 0.000 1.155 117 Y HN 0.649 nan 8.280 nan 0.000 0.478 118 F N 4.714 124.773 119.950 0.183 0.000 2.371 118 F HA 0.625 5.152 4.527 -0.000 0.000 0.363 118 F C -0.898 174.974 175.800 0.120 0.000 1.122 118 F CA -0.987 57.077 58.000 0.108 0.000 1.129 118 F CB 0.368 39.388 39.000 0.034 0.000 1.173 118 F HN 0.164 nan 8.300 nan 0.000 0.489 119 V N 5.532 125.234 119.914 -0.354 0.000 2.459 119 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 119 V C -0.539 175.274 176.094 -0.469 0.000 1.029 119 V CA -0.478 61.679 62.300 -0.238 0.000 0.874 119 V CB 1.493 33.329 31.823 0.022 0.000 0.985 119 V HN 0.859 nan 8.190 nan 0.000 0.438 120 S N 3.232 118.766 115.700 -0.277 0.000 2.579 120 S HA 0.745 5.214 4.470 -0.000 0.000 0.272 120 S C -1.109 173.440 174.600 -0.085 0.000 1.141 120 S CA -1.042 57.029 58.200 -0.214 0.000 0.843 120 S CB 2.241 65.347 63.200 -0.157 0.000 1.122 120 S HN 0.651 nan 8.310 nan 0.000 0.468 121 K N 1.261 121.627 120.400 -0.057 0.000 2.274 121 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 121 K C -2.830 173.764 176.600 -0.010 0.000 0.961 121 K CA -2.124 54.145 56.287 -0.030 0.000 0.833 121 K CB 0.832 33.315 32.500 -0.028 0.000 1.102 121 K HN 0.388 nan 8.250 nan 0.000 0.436 122 P HA 0.016 nan 4.420 nan 0.000 0.266 122 P C -0.269 177.035 177.300 0.006 0.000 1.193 122 P CA 0.520 63.624 63.100 0.007 0.000 0.770 122 P CB 0.511 32.215 31.700 0.006 0.000 0.836 123 G N 2.332 111.138 108.800 0.011 0.000 2.370 123 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.295 123 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.295 123 G C 0.700 175.605 174.900 0.008 0.000 1.045 123 G CA -0.276 44.829 45.100 0.009 0.000 1.199 123 G HN 0.927 nan 8.290 nan 0.000 0.513 124 G N 0.428 109.235 108.800 0.012 0.000 2.332 124 G HA2 0.292 4.252 3.960 -0.000 0.000 0.292 124 G HA3 0.292 4.252 3.960 -0.000 0.000 0.292 124 G C 1.229 176.133 174.900 0.007 0.000 0.586 124 G CA 0.829 45.935 45.100 0.011 0.000 2.045 124 G HN 1.875 nan 8.290 nan 0.000 0.505 125 S N -0.196 115.505 115.700 0.002 0.000 2.631 125 S HA 0.268 4.738 4.470 -0.000 0.000 0.217 125 S C 0.510 175.110 174.600 0.001 0.000 0.958 125 S CA 0.131 58.332 58.200 0.002 0.000 0.920 125 S CB -0.053 63.148 63.200 0.002 0.000 0.776 125 S HN 0.844 nan 8.310 nan 0.000 0.517 126 E N -0.493 119.706 120.200 -0.002 0.000 2.401 126 E HA 0.496 4.845 4.350 -0.000 0.000 0.280 126 E C -3.511 173.083 176.600 -0.009 0.000 1.039 126 E CA -2.263 54.135 56.400 -0.004 0.000 0.814 126 E CB -0.126 29.571 29.700 -0.005 0.000 1.275 126 E HN -0.003 nan 8.360 nan 0.000 0.448 127 P HA 0.234 nan 4.420 nan 0.000 0.271 127 P C -2.334 174.937 177.300 -0.049 0.000 1.218 127 P CA -0.851 62.240 63.100 -0.015 0.000 0.780 127 P CB -0.083 31.609 31.700 -0.013 0.000 0.901 128 P HA 0.382 nan 4.420 nan 0.000 0.277 128 P C -1.310 175.852 177.300 -0.230 0.000 1.271 128 P CA -0.367 62.590 63.100 -0.238 0.000 0.795 128 P CB 0.759 32.249 31.700 -0.350 0.000 1.101 129 A N -0.336 122.260 122.820 -0.375 0.000 2.475 129 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 129 A C -1.401 175.955 177.584 -0.379 0.000 1.059 129 A CA -0.750 51.108 52.037 -0.298 0.000 0.710 129 A CB 1.784 20.643 19.000 -0.235 0.000 1.288 129 A HN 0.362 nan 8.150 nan 0.000 0.408 130 V N 2.477 122.182 119.914 -0.349 0.000 2.525 130 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 130 V C -1.781 174.090 176.094 -0.371 0.000 1.034 130 V CA -0.611 61.593 62.300 -0.160 0.000 0.863 130 V CB 1.098 32.981 31.823 0.100 0.000 0.999 130 V HN 0.689 nan 8.190 nan 0.000 0.423 131 F N 4.857 124.881 119.950 0.123 0.000 2.350 131 F HA 0.365 4.892 4.527 -0.000 0.000 0.365 131 F C 1.524 177.434 175.800 0.184 0.000 1.122 131 F CA -0.160 57.911 58.000 0.117 0.000 1.139 131 F CB 1.653 40.722 39.000 0.115 0.000 1.220 131 F HN 0.629 nan 8.300 nan 0.000 0.499 132 T N -0.259 114.436 114.554 0.235 0.000 3.105 132 T HA 0.428 4.778 4.350 -0.000 0.000 0.253 132 T C 1.392 176.214 174.700 0.203 0.000 1.047 132 T CA 0.103 62.302 62.100 0.166 0.000 0.944 132 T CB -0.366 68.507 68.868 0.009 0.000 1.016 132 T HN 0.832 nan 8.240 nan 0.000 0.544 133 G N 2.489 111.488 108.800 0.331 0.000 2.652 133 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.318 133 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.318 133 G C 0.064 175.031 174.900 0.112 0.000 1.295 133 G CA 0.622 45.921 45.100 0.332 0.000 0.999 133 G HN 0.495 nan 8.290 nan 0.000 0.548 134 D N 0.324 120.648 120.400 -0.125 0.000 2.427 134 D HA 0.388 5.028 4.640 -0.000 0.000 0.224 134 D C 1.891 177.554 176.300 -1.062 0.000 1.157 134 D CA 0.850 54.473 54.000 -0.629 0.000 0.828 134 D CB 0.320 40.775 40.800 -0.575 0.000 0.974 134 D HN 0.314 nan 8.370 nan 0.000 0.498 135 T N 0.132 114.146 114.554 -0.899 0.000 2.898 135 T HA 0.092 4.442 4.350 -0.000 0.000 0.241 135 T C 0.454 174.778 174.700 -0.626 0.000 1.024 135 T CA 0.169 61.801 62.100 -0.779 0.000 1.174 135 T CB 0.302 68.720 68.868 -0.750 0.000 0.873 135 T HN 0.017 nan 8.240 nan 0.000 0.422 136 L N 1.892 122.810 121.223 -0.508 0.000 2.287 136 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 136 L C -1.484 175.192 176.870 -0.323 0.000 1.022 136 L CA -0.811 53.825 54.840 -0.339 0.000 0.814 136 L CB 0.256 42.204 42.059 -0.184 0.000 1.217 136 L HN -0.018 nan 8.230 nan 0.000 0.420 137 F N 3.461 123.454 119.950 0.072 0.000 2.509 137 F HA 0.529 5.056 4.527 -0.000 0.000 0.334 137 F C 0.224 176.121 175.800 0.163 0.000 1.060 137 F CA -0.967 57.121 58.000 0.146 0.000 0.997 137 F CB 1.234 40.362 39.000 0.213 0.000 1.271 137 F HN 0.046 nan 8.300 nan 0.000 0.488 138 V N 2.227 122.392 119.914 0.419 0.000 2.425 138 V HA 0.324 4.444 4.120 -0.000 0.000 0.276 138 V C 0.632 176.941 176.094 0.359 0.000 1.017 138 V CA 0.365 62.867 62.300 0.336 0.000 1.062 138 V CB -0.288 31.702 31.823 0.278 0.000 0.997 138 V HN 1.023 nan 8.190 nan 0.000 0.476 139 A N 3.476 126.560 122.820 0.440 0.000 2.899 139 A HA -0.079 4.241 4.320 -0.000 0.000 0.257 139 A C 0.904 178.738 177.584 0.416 0.000 1.335 139 A CA 1.107 53.400 52.037 0.427 0.000 0.924 139 A CB -1.612 17.531 19.000 0.238 0.000 1.105 139 A HN 1.811 nan 8.150 nan 0.000 0.765 140 G N -2.895 106.182 108.800 0.462 0.000 2.782 140 G HA2 0.789 4.749 3.960 -0.000 0.000 0.304 140 G HA3 0.789 4.749 3.960 -0.000 0.000 0.304 140 G C -0.286 174.825 174.900 0.352 0.000 1.315 140 G CA 0.279 45.711 45.100 0.553 0.000 0.791 140 G HN 2.343 nan 8.290 nan 0.000 0.519 141 C N -1.905 117.451 119.300 0.093 0.000 3.321 141 C HA 0.928 5.388 4.460 -0.000 0.000 0.329 141 C C 0.621 175.537 174.990 -0.123 0.000 1.394 141 C CA -0.034 58.836 59.018 -0.248 0.000 1.291 141 C CB 1.219 28.647 27.740 -0.520 0.000 1.606 141 C HN 1.569 nan 8.230 nan 0.000 0.463 142 G N 0.876 109.502 108.800 -0.291 0.000 2.507 142 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 142 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 142 G C -0.532 174.379 174.900 0.017 0.000 1.189 142 G CA -0.551 44.509 45.100 -0.067 0.000 0.859 142 G HN 1.003 nan 8.290 nan 0.000 0.542 143 K N -0.321 120.087 120.400 0.013 0.000 2.319 143 K HA 0.073 4.393 4.320 -0.000 0.000 0.265 143 K C -0.505 176.035 176.600 -0.100 0.000 1.000 143 K CA 0.003 56.101 56.287 -0.315 0.000 0.943 143 K CB 0.557 32.635 32.500 -0.704 0.000 0.950 143 K HN 0.237 nan 8.250 nan 0.000 0.485 144 F N 3.040 122.810 119.950 -0.300 0.000 2.669 144 F HA 0.105 4.632 4.527 -0.000 0.000 0.353 144 F C 0.711 176.444 175.800 -0.112 0.000 1.192 144 F CA -0.785 57.121 58.000 -0.157 0.000 1.317 144 F CB -1.362 37.582 39.000 -0.094 0.000 1.652 144 F HN 0.496 nan 8.300 nan 0.000 0.608 145 Y N 0.380 120.770 120.300 0.149 0.000 2.224 145 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 145 Y C 1.502 177.451 175.900 0.082 0.000 1.146 145 Y CA 1.196 59.344 58.100 0.080 0.000 1.182 145 Y CB -0.215 38.261 38.460 0.026 0.000 0.983 145 Y HN 0.324 nan 8.280 nan 0.000 0.524 146 E N -0.765 119.563 120.200 0.212 0.000 2.887 146 E HA 0.399 4.749 4.350 -0.000 0.000 0.206 146 E C 0.450 177.093 176.600 0.073 0.000 0.983 146 E CA 0.053 56.536 56.400 0.139 0.000 1.141 146 E CB 0.581 30.364 29.700 0.139 0.000 1.061 146 E HN 0.334 nan 8.360 nan 0.000 0.468 147 G N 0.503 109.338 108.800 0.057 0.000 2.619 147 G HA2 0.396 4.356 3.960 -0.000 0.000 0.305 147 G HA3 0.396 4.356 3.960 -0.000 0.000 0.305 147 G C -0.611 174.259 174.900 -0.050 0.000 1.330 147 G CA -0.350 44.734 45.100 -0.027 0.000 0.789 147 G HN 0.030 nan 8.290 nan 0.000 0.487 148 T N -3.075 111.391 114.554 -0.146 0.000 2.927 148 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 148 T C 1.560 176.069 174.700 -0.319 0.000 1.040 148 T CA 0.694 62.722 62.100 -0.119 0.000 1.010 148 T CB 1.558 70.394 68.868 -0.053 0.000 1.177 148 T HN 1.516 nan 8.240 nan 0.000 0.546 149 A N 0.193 122.952 122.820 -0.102 0.000 1.933 149 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 149 A C 1.912 179.422 177.584 -0.123 0.000 1.175 149 A CA 2.130 54.123 52.037 -0.074 0.000 0.628 149 A CB -1.387 17.725 19.000 0.186 0.000 0.814 149 A HN 1.020 nan 8.150 nan 0.000 0.444 150 D N -0.456 119.893 120.400 -0.084 0.000 2.123 150 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 150 D C 1.905 178.130 176.300 -0.126 0.000 0.992 150 D CA 1.738 55.693 54.000 -0.075 0.000 0.833 150 D CB -0.118 40.652 40.800 -0.051 0.000 0.954 150 D HN 0.625 nan 8.370 nan 0.000 0.455 151 E N -0.914 119.176 120.200 -0.183 0.000 2.077 151 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 151 E C 1.886 178.327 176.600 -0.264 0.000 0.989 151 E CA 0.858 57.133 56.400 -0.209 0.000 0.800 151 E CB -0.118 29.456 29.700 -0.211 0.000 0.746 151 E HN 0.298 nan 8.360 nan 0.000 0.452 152 M N 0.521 119.875 119.600 -0.409 0.000 2.229 152 M HA -0.094 4.385 4.480 -0.000 0.000 0.264 152 M C 2.194 178.389 176.300 -0.176 0.000 1.063 152 M CA 1.138 56.208 55.300 -0.384 0.000 1.114 152 M CB -0.456 31.761 32.600 -0.639 0.000 1.387 152 M HN 0.199 nan 8.290 nan 0.000 0.420 153 C N 0.525 119.754 119.300 -0.119 0.000 2.413 153 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 153 C C 2.557 177.519 174.990 -0.046 0.000 1.236 153 C CA 1.416 60.414 59.018 -0.034 0.000 1.735 153 C CB -0.939 26.795 27.740 -0.011 0.000 2.031 153 C HN 0.592 nan 8.230 nan 0.000 0.474 154 K N 0.596 120.949 120.400 -0.078 0.000 2.026 154 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 154 K C 2.331 178.881 176.600 -0.083 0.000 1.048 154 K CA 1.561 57.804 56.287 -0.074 0.000 0.929 154 K CB -0.416 32.028 32.500 -0.093 0.000 0.713 154 K HN 0.543 nan 8.250 nan 0.000 0.439 155 A N 1.529 124.278 122.820 -0.118 0.000 1.883 155 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 155 A C 2.142 179.666 177.584 -0.100 0.000 1.186 155 A CA 1.452 53.413 52.037 -0.126 0.000 0.624 155 A CB -0.651 18.243 19.000 -0.178 0.000 0.822 155 A HN 0.159 nan 8.150 nan 0.000 0.444 156 L N -1.151 120.018 121.223 -0.091 0.000 2.095 156 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 156 L C 2.441 179.294 176.870 -0.029 0.000 1.080 156 L CA 0.812 55.606 54.840 -0.077 0.000 0.759 156 L CB -0.378 41.647 42.059 -0.057 0.000 0.914 156 L HN 0.355 nan 8.230 nan 0.000 0.439 157 L N -1.203 120.034 121.223 0.024 0.000 2.249 157 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 157 L C 2.093 179.013 176.870 0.083 0.000 1.090 157 L CA 0.763 55.670 54.840 0.112 0.000 0.802 157 L CB -0.164 41.961 42.059 0.111 0.000 0.947 157 L HN 0.227 nan 8.230 nan 0.000 0.453 158 E N -0.438 119.776 120.200 0.022 0.000 2.132 158 E HA -0.034 4.315 4.350 -0.000 0.000 0.193 158 E C 2.198 178.796 176.600 -0.004 0.000 0.951 158 E CA 0.406 56.809 56.400 0.005 0.000 0.843 158 E CB 0.349 30.039 29.700 -0.016 0.000 0.807 158 E HN 0.103 nan 8.360 nan 0.000 0.467 159 V N 1.475 121.377 119.914 -0.020 0.000 2.273 159 V HA -0.155 3.965 4.120 -0.000 0.000 0.242 159 V C 2.231 178.314 176.094 -0.019 0.000 1.035 159 V CA 1.334 63.628 62.300 -0.010 0.000 1.013 159 V CB -0.337 31.474 31.823 -0.021 0.000 0.652 159 V HN 0.196 nan 8.190 nan 0.000 0.452 160 L N 0.453 121.658 121.223 -0.029 0.000 2.131 160 L HA 0.083 4.423 4.340 -0.000 0.000 0.206 160 L C 2.633 179.501 176.870 -0.003 0.000 1.087 160 L CA 1.386 56.206 54.840 -0.033 0.000 0.767 160 L CB -1.106 40.915 42.059 -0.063 0.000 0.917 160 L HN 0.479 nan 8.230 nan 0.000 0.441 161 G N 0.145 108.969 108.800 0.040 0.000 2.462 161 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 161 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 161 G C 1.653 176.663 174.900 0.183 0.000 1.121 161 G CA 0.375 45.599 45.100 0.206 0.000 0.758 161 G HN 0.321 nan 8.290 nan 0.000 0.559 162 R N -0.667 119.868 120.500 0.058 0.000 2.359 162 R HA 0.337 4.677 4.340 -0.000 0.000 0.231 162 R C 0.363 176.640 176.300 -0.038 0.000 0.913 162 R CA -0.410 55.694 56.100 0.006 0.000 1.075 162 R CB 0.079 30.367 30.300 -0.020 0.000 1.087 162 R HN 0.273 nan 8.270 nan 0.000 0.515 163 L N 1.431 122.628 121.223 -0.044 0.000 2.475 163 L HA 0.242 4.582 4.340 -0.000 0.000 0.253 163 L C -1.938 174.928 176.870 -0.006 0.000 1.198 163 L CA -2.142 52.637 54.840 -0.101 0.000 0.814 163 L CB 0.045 42.044 42.059 -0.101 0.000 1.134 163 L HN -0.229 nan 8.230 nan 0.000 0.478 164 P HA -0.005 nan 4.420 nan 0.000 0.264 164 P C -2.013 175.325 177.300 0.064 0.000 1.183 164 P CA -0.834 62.299 63.100 0.055 0.000 0.763 164 P CB 0.003 31.765 31.700 0.103 0.000 0.807 165 P HA -0.201 nan 4.420 nan 0.000 0.218 165 P C 0.732 178.050 177.300 0.030 0.000 1.146 165 P CA 1.550 64.679 63.100 0.048 0.000 0.813 165 P CB -0.110 31.603 31.700 0.022 0.000 0.778 166 D N -1.722 118.692 120.400 0.024 0.000 2.340 166 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 166 D C 0.014 176.314 176.300 0.001 0.000 1.039 166 D CA 0.175 54.178 54.000 0.005 0.000 0.866 166 D CB -1.332 39.470 40.800 0.004 0.000 0.913 166 D HN 0.001 nan 8.370 nan 0.000 0.523 167 T N 1.659 116.233 114.554 0.034 0.000 2.905 167 T HA 0.069 4.419 4.350 -0.000 0.000 0.299 167 T C 0.401 175.064 174.700 -0.062 0.000 1.024 167 T CA -0.109 62.010 62.100 0.032 0.000 1.151 167 T CB 0.527 69.481 68.868 0.143 0.000 0.987 167 T HN -0.027 nan 8.240 nan 0.000 0.535 168 R N 2.140 122.565 120.500 -0.125 0.000 2.438 168 R HA 0.393 4.733 4.340 -0.000 0.000 0.287 168 R C -0.558 175.524 176.300 -0.364 0.000 1.077 168 R CA -0.339 55.602 56.100 -0.265 0.000 1.034 168 R CB 0.527 30.655 30.300 -0.286 0.000 0.993 168 R HN 0.412 nan 8.270 nan 0.000 0.459 169 V N 5.327 124.992 119.914 -0.415 0.000 2.350 169 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 169 V C -0.940 174.871 176.094 -0.471 0.000 1.028 169 V CA -0.502 61.599 62.300 -0.332 0.000 0.860 169 V CB 0.693 32.417 31.823 -0.165 0.000 0.990 169 V HN 0.601 nan 8.190 nan 0.000 0.453 170 Y N 4.219 124.295 120.300 -0.373 0.000 2.575 170 Y HA 0.461 5.011 4.550 -0.000 0.000 0.326 170 Y C 0.752 176.595 175.900 -0.096 0.000 0.979 170 Y CA -0.753 57.087 58.100 -0.434 0.000 1.286 170 Y CB 1.164 38.946 38.460 -1.130 0.000 1.093 170 Y HN 0.818 nan 8.280 nan 0.000 0.501 171 C N -1.138 118.364 119.300 0.337 0.000 2.345 171 C HA 0.758 5.218 4.460 -0.000 0.000 0.369 171 C C 1.871 177.268 174.990 0.679 0.000 1.273 171 C CA 0.062 59.354 59.018 0.457 0.000 2.310 171 C CB 0.854 28.869 27.740 0.458 0.000 2.219 171 C HN 0.955 nan 8.230 nan 0.000 0.587 172 G N -1.068 108.118 108.800 0.642 0.000 2.421 172 G HA2 0.115 4.075 3.960 -0.000 0.000 0.217 172 G HA3 0.115 4.075 3.960 -0.000 0.000 0.217 172 G C 0.709 175.631 174.900 0.036 0.000 1.143 172 G CA 0.690 46.108 45.100 0.530 0.000 0.784 172 G HN 0.878 nan 8.290 nan 0.000 0.541 173 H N -1.391 117.777 119.070 0.164 0.000 2.946 173 H HA 0.353 4.908 4.556 -0.000 0.000 0.365 173 H C -1.041 174.061 175.328 -0.376 0.000 1.197 173 H CA -0.734 55.032 56.048 -0.471 0.000 1.131 173 H CB 2.112 30.980 29.762 -1.489 0.000 1.849 173 H HN 0.028 nan 8.280 nan 0.000 0.555 174 E N 1.645 121.632 120.200 -0.355 0.000 1.964 174 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 174 E C -0.899 175.686 176.600 -0.025 0.000 1.120 174 E CA -0.009 56.357 56.400 -0.057 0.000 1.061 174 E CB -0.544 29.125 29.700 -0.051 0.000 1.190 174 E HN 0.370 nan 8.360 nan 0.000 0.459 175 Y N 0.990 121.254 120.300 -0.060 0.000 2.612 175 Y HA 0.177 4.727 4.550 -0.000 0.000 0.250 175 Y C 1.675 177.541 175.900 -0.056 0.000 1.175 175 Y CA -0.347 57.665 58.100 -0.146 0.000 1.205 175 Y CB -0.059 38.185 38.460 -0.360 0.000 1.201 175 Y HN 0.264 nan 8.280 nan 0.000 0.532 176 T N 0.541 115.185 114.554 0.150 0.000 2.652 176 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 176 T C 2.138 176.882 174.700 0.073 0.000 1.039 176 T CA 1.904 64.085 62.100 0.135 0.000 1.153 176 T CB -0.254 68.712 68.868 0.164 0.000 0.863 176 T HN 0.265 nan 8.240 nan 0.000 0.428 177 I N 1.417 121.989 120.570 0.004 0.000 2.163 177 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 177 I C 2.402 178.527 176.117 0.013 0.000 1.085 177 I CA 1.509 62.793 61.300 -0.028 0.000 1.347 177 I CB -0.470 37.441 38.000 -0.148 0.000 1.044 177 I HN 0.352 nan 8.210 nan 0.000 0.408 178 N N 0.481 119.187 118.700 0.010 0.000 2.188 178 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 178 N C 1.553 177.133 175.510 0.116 0.000 1.018 178 N CA 0.833 53.913 53.050 0.050 0.000 0.858 178 N CB -0.090 38.392 38.487 -0.009 0.000 0.989 178 N HN 0.344 nan 8.380 nan 0.000 0.426 179 N N 1.331 120.101 118.700 0.116 0.000 2.084 179 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 179 N C 1.738 177.354 175.510 0.177 0.000 1.030 179 N CA 0.842 54.005 53.050 0.188 0.000 0.849 179 N CB -0.414 38.209 38.487 0.227 0.000 1.012 179 N HN 0.247 nan 8.380 nan 0.000 0.423 180 L N 0.926 122.210 121.223 0.102 0.000 2.201 180 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 180 L C 2.143 179.044 176.870 0.051 0.000 1.105 180 L CA 0.921 55.788 54.840 0.045 0.000 0.775 180 L CB -0.167 41.887 42.059 -0.009 0.000 0.913 180 L HN 0.121 nan 8.230 nan 0.000 0.440 181 K N -0.519 119.943 120.400 0.103 0.000 2.057 181 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 181 K C 2.061 178.762 176.600 0.168 0.000 1.050 181 K CA 1.387 57.764 56.287 0.150 0.000 0.935 181 K CB -0.200 32.418 32.500 0.196 0.000 0.715 181 K HN 0.110 nan 8.250 nan 0.000 0.439 182 F N 1.703 121.638 119.950 -0.026 0.000 2.146 182 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 182 F C 2.106 177.729 175.800 -0.294 0.000 1.096 182 F CA 1.135 58.886 58.000 -0.416 0.000 1.275 182 F CB -0.386 38.333 39.000 -0.469 0.000 1.008 182 F HN -0.051 nan 8.300 nan 0.000 0.480 183 A N 0.834 123.485 122.820 -0.282 0.000 1.902 183 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 183 A C 2.430 179.818 177.584 -0.328 0.000 1.181 183 A CA 1.744 53.573 52.037 -0.346 0.000 0.623 183 A CB -0.939 18.007 19.000 -0.090 0.000 0.818 183 A HN 0.478 nan 8.150 nan 0.000 0.443 184 R N -1.201 119.193 120.500 -0.177 0.000 2.105 184 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 184 R C 2.135 178.342 176.300 -0.155 0.000 1.135 184 R CA 2.099 58.131 56.100 -0.114 0.000 0.967 184 R CB -0.470 29.820 30.300 -0.017 0.000 0.861 184 R HN 0.784 nan 8.270 nan 0.000 0.442 185 H N -0.400 118.491 119.070 -0.299 0.000 2.389 185 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 185 H C 1.743 176.764 175.328 -0.511 0.000 1.081 185 H CA 1.790 57.667 56.048 -0.285 0.000 1.345 185 H CB 0.067 29.699 29.762 -0.217 0.000 1.393 185 H HN 0.030 nan 8.280 nan 0.000 0.520 186 V N 0.325 119.691 119.914 -0.915 0.000 2.379 186 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 186 V C 0.421 176.133 176.094 -0.636 0.000 1.044 186 V CA 1.837 63.427 62.300 -1.184 0.000 1.036 186 V CB -0.217 30.968 31.823 -1.063 0.000 0.664 186 V HN 0.470 nan 8.190 nan 0.000 0.453 187 E N 0.219 120.175 120.200 -0.407 0.000 2.873 187 E HA 0.209 4.558 4.350 -0.000 0.000 0.232 187 E C -2.048 174.459 176.600 -0.155 0.000 1.123 187 E CA -1.507 54.759 56.400 -0.223 0.000 0.809 187 E CB 1.437 31.038 29.700 -0.163 0.000 1.366 187 E HN 0.315 nan 8.360 nan 0.000 0.400 188 P HA -0.107 nan 4.420 nan 0.000 0.225 188 P C 1.101 178.372 177.300 -0.049 0.000 1.148 188 P CA 0.788 63.840 63.100 -0.079 0.000 0.779 188 P CB 0.336 31.997 31.700 -0.064 0.000 0.780 189 G N -0.974 107.797 108.800 -0.049 0.000 3.088 189 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 189 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 189 G C 0.573 175.457 174.900 -0.026 0.000 1.159 189 G CA -0.099 44.983 45.100 -0.031 0.000 0.760 189 G HN 0.218 nan 8.290 nan 0.000 0.550 190 N N 1.373 120.053 118.700 -0.033 0.000 2.401 190 N HA 0.339 5.079 4.740 -0.000 0.000 0.255 190 N C 1.328 176.838 175.510 -0.001 0.000 1.110 190 N CA 0.241 53.281 53.050 -0.017 0.000 0.949 190 N CB 1.520 39.993 38.487 -0.024 0.000 1.110 190 N HN 0.004 nan 8.380 nan 0.000 0.490 191 A N 4.113 126.937 122.820 0.006 0.000 1.968 191 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 191 A C 2.055 179.655 177.584 0.026 0.000 1.169 191 A CA 1.438 53.482 52.037 0.013 0.000 0.638 191 A CB -0.559 18.448 19.000 0.010 0.000 0.812 191 A HN 0.732 nan 8.150 nan 0.000 0.446 192 A N 0.111 122.958 122.820 0.045 0.000 1.978 192 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 192 A C 2.076 179.712 177.584 0.087 0.000 1.170 192 A CA 1.542 53.631 52.037 0.087 0.000 0.636 192 A CB -0.550 18.532 19.000 0.137 0.000 0.810 192 A HN 0.514 nan 8.150 nan 0.000 0.448 193 I N -0.193 120.418 120.570 0.067 0.000 2.163 193 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 193 I C 2.773 178.883 176.117 -0.012 0.000 1.081 193 I CA 1.720 63.031 61.300 0.019 0.000 1.353 193 I CB -0.345 37.660 38.000 0.010 0.000 1.054 193 I HN 0.471 nan 8.210 nan 0.000 0.407 194 R N 1.138 121.642 120.500 0.006 0.000 2.115 194 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 194 R C 1.774 178.090 176.300 0.026 0.000 1.111 194 R CA 1.321 57.429 56.100 0.014 0.000 0.976 194 R CB -0.623 29.687 30.300 0.016 0.000 0.870 194 R HN 0.381 nan 8.270 nan 0.000 0.445 195 E N 0.986 121.200 120.200 0.023 0.000 2.072 195 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 195 E C 1.839 178.467 176.600 0.047 0.000 0.985 195 E CA 1.084 57.506 56.400 0.036 0.000 0.801 195 E CB 0.062 29.774 29.700 0.021 0.000 0.750 195 E HN 0.133 nan 8.360 nan 0.000 0.452 196 K N 0.899 121.286 120.400 -0.023 0.000 2.097 196 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 196 K C 1.910 178.564 176.600 0.091 0.000 1.050 196 K CA 0.507 56.756 56.287 -0.063 0.000 0.938 196 K CB -0.260 31.998 32.500 -0.402 0.000 0.718 196 K HN 0.025 nan 8.250 nan 0.000 0.442 197 L N 0.343 121.587 121.223 0.034 0.000 2.017 197 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 197 L C 2.034 178.964 176.870 0.099 0.000 1.073 197 L CA 2.215 57.090 54.840 0.058 0.000 0.745 197 L CB -1.063 41.014 42.059 0.030 0.000 0.894 197 L HN 0.193 nan 8.230 nan 0.000 0.432 198 A N -1.132 121.752 122.820 0.107 0.000 1.908 198 A HA -0.297 4.022 4.320 -0.000 0.000 0.218 198 A C 2.181 179.856 177.584 0.152 0.000 1.181 198 A CA 1.847 53.949 52.037 0.108 0.000 0.627 198 A CB -1.560 17.498 19.000 0.097 0.000 0.818 198 A HN 0.777 nan 8.150 nan 0.000 0.445 199 W N 0.598 121.896 121.300 -0.002 0.000 2.381 199 W HA -0.058 4.601 4.660 -0.000 0.000 0.301 199 W C 2.344 178.874 176.519 0.018 0.000 1.205 199 W CA 2.036 59.385 57.345 0.007 0.000 1.285 199 W CB -0.136 29.321 29.460 -0.004 0.000 1.133 199 W HN 0.341 nan 8.180 nan 0.000 0.521 200 A N 0.735 123.667 122.820 0.186 0.000 1.902 200 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 200 A C 1.954 179.485 177.584 -0.089 0.000 1.181 200 A CA 1.974 53.987 52.037 -0.039 0.000 0.623 200 A CB -0.748 18.332 19.000 0.133 0.000 0.818 200 A HN 0.378 nan 8.150 nan 0.000 0.443 201 K N -0.732 119.663 120.400 -0.009 0.000 2.063 201 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 201 K C 2.118 178.728 176.600 0.017 0.000 1.048 201 K CA 1.642 57.948 56.287 0.032 0.000 0.928 201 K CB -0.080 32.446 32.500 0.043 0.000 0.713 201 K HN 0.557 nan 8.250 nan 0.000 0.442 202 E N 1.334 121.493 120.200 -0.069 0.000 2.072 202 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 202 E C 1.638 178.134 176.600 -0.173 0.000 0.985 202 E CA 1.400 57.738 56.400 -0.104 0.000 0.801 202 E CB 0.151 29.786 29.700 -0.109 0.000 0.750 202 E HN -0.001 nan 8.360 nan 0.000 0.452 203 K N -0.197 119.996 120.400 -0.346 0.000 2.057 203 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 203 K C 2.149 178.691 176.600 -0.098 0.000 1.049 203 K CA 1.314 57.397 56.287 -0.339 0.000 0.931 203 K CB -0.740 31.383 32.500 -0.628 0.000 0.714 203 K HN 0.294 nan 8.250 nan 0.000 0.440 204 Y N 1.824 122.026 120.300 -0.164 0.000 2.181 204 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 204 Y C 2.742 178.606 175.900 -0.060 0.000 1.146 204 Y CA 1.430 59.484 58.100 -0.077 0.000 1.164 204 Y CB -0.562 37.868 38.460 -0.049 0.000 0.982 204 Y HN 0.025 nan 8.280 nan 0.000 0.515 205 S N 0.119 115.792 115.700 -0.046 0.000 2.382 205 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 205 S C 1.788 176.315 174.600 -0.122 0.000 1.027 205 S CA 1.553 59.687 58.200 -0.109 0.000 0.991 205 S CB -0.811 62.364 63.200 -0.042 0.000 0.823 205 S HN 0.562 nan 8.310 nan 0.000 0.469 206 I N -2.287 118.223 120.570 -0.099 0.000 3.875 206 I HA 0.447 4.617 4.170 -0.000 0.000 0.329 206 I C 1.081 177.152 176.117 -0.077 0.000 1.295 206 I CA 0.323 61.575 61.300 -0.081 0.000 1.129 206 I CB -0.533 37.428 38.000 -0.065 0.000 1.008 206 I HN 0.328 nan 8.210 nan 0.000 0.413 207 G N 1.639 110.381 108.800 -0.097 0.000 2.198 207 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 207 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 207 G C -0.291 174.602 174.900 -0.012 0.000 1.042 207 G CA 0.090 45.150 45.100 -0.067 0.000 0.791 207 G HN 0.686 nan 8.290 nan 0.000 0.502 208 E N 0.234 120.424 120.200 -0.017 0.000 2.195 208 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 208 E C -2.424 174.197 176.600 0.035 0.000 0.923 208 E CA -2.185 54.216 56.400 0.002 0.000 0.790 208 E CB 1.867 31.545 29.700 -0.036 0.000 1.155 208 E HN 0.134 nan 8.360 nan 0.000 0.402 209 P HA -0.022 nan 4.420 nan 0.000 0.272 209 P C 0.494 177.847 177.300 0.088 0.000 1.223 209 P CA -0.042 63.131 63.100 0.123 0.000 0.784 209 P CB 0.531 32.199 31.700 -0.052 0.000 0.923 210 T N -2.755 111.897 114.554 0.163 0.000 3.107 210 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 210 T C 0.635 175.520 174.700 0.307 0.000 1.096 210 T CA -0.178 62.077 62.100 0.259 0.000 1.012 210 T CB -0.786 68.260 68.868 0.297 0.000 0.977 210 T HN 0.259 nan 8.240 nan 0.000 0.527 211 V N -0.446 119.556 119.914 0.146 0.000 2.716 211 V HA 0.769 4.889 4.120 -0.000 0.000 0.304 211 V C -2.644 173.453 176.094 0.006 0.000 1.053 211 V CA -2.602 59.723 62.300 0.041 0.000 0.984 211 V CB 1.258 33.108 31.823 0.046 0.000 1.021 211 V HN 0.050 nan 8.190 nan 0.000 0.467 212 P HA 0.461 nan 4.420 nan 0.000 0.285 212 P C -0.426 176.740 177.300 -0.224 0.000 1.269 212 P CA -0.289 62.510 63.100 -0.501 0.000 0.844 212 P CB 1.823 32.779 31.700 -1.239 0.000 1.094 213 S N 0.035 115.627 115.700 -0.180 0.000 2.718 213 S HA 0.743 5.213 4.470 -0.000 0.000 0.292 213 S C 0.114 174.630 174.600 -0.140 0.000 1.125 213 S CA -0.380 57.769 58.200 -0.084 0.000 1.013 213 S CB 0.366 63.599 63.200 0.055 0.000 1.192 213 S HN 0.705 nan 8.310 nan 0.000 0.535 214 T N -1.926 112.568 114.554 -0.099 0.000 2.924 214 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 214 T C 1.025 175.667 174.700 -0.096 0.000 1.045 214 T CA -0.988 61.052 62.100 -0.101 0.000 1.015 214 T CB 0.782 69.606 68.868 -0.073 0.000 1.103 214 T HN 0.442 nan 8.240 nan 0.000 0.496 215 L N 1.033 122.214 121.223 -0.069 0.000 2.083 215 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 215 L C 3.147 180.013 176.870 -0.008 0.000 1.083 215 L CA 1.681 56.476 54.840 -0.075 0.000 0.752 215 L CB -0.889 41.173 42.059 0.004 0.000 0.899 215 L HN 0.973 nan 8.230 nan 0.000 0.433 216 A N -0.127 122.718 122.820 0.041 0.000 1.908 216 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 216 A C 2.177 179.741 177.584 -0.033 0.000 1.181 216 A CA 1.822 53.901 52.037 0.070 0.000 0.627 216 A CB -0.451 18.559 19.000 0.016 0.000 0.818 216 A HN 0.456 nan 8.150 nan 0.000 0.445 217 E N -0.537 119.587 120.200 -0.127 0.000 2.077 217 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 217 E C 1.994 178.140 176.600 -0.758 0.000 0.989 217 E CA 1.061 57.298 56.400 -0.271 0.000 0.800 217 E CB -0.147 29.492 29.700 -0.102 0.000 0.746 217 E HN 0.520 nan 8.360 nan 0.000 0.452 218 E N 0.292 120.130 120.200 -0.603 0.000 2.130 218 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 218 E C 1.770 178.012 176.600 -0.596 0.000 0.998 218 E CA 0.913 56.885 56.400 -0.713 0.000 0.806 218 E CB -0.287 29.161 29.700 -0.420 0.000 0.738 218 E HN 0.269 nan 8.360 nan 0.000 0.459 219 F N 0.879 120.635 119.950 -0.324 0.000 2.451 219 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 219 F C 2.523 178.189 175.800 -0.224 0.000 1.101 219 F CA 1.477 59.350 58.000 -0.212 0.000 1.436 219 F CB -0.410 38.504 39.000 -0.144 0.000 1.074 219 F HN 0.053 nan 8.300 nan 0.000 0.553 220 T N -3.327 111.121 114.554 -0.178 0.000 3.057 220 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 220 T C 1.046 175.708 174.700 -0.063 0.000 1.094 220 T CA 0.985 63.019 62.100 -0.110 0.000 1.088 220 T CB -0.385 68.439 68.868 -0.074 0.000 0.934 220 T HN 0.405 nan 8.240 nan 0.000 0.497 221 Y N -1.325 118.975 120.300 -0.001 0.000 2.729 221 Y HA 0.522 5.072 4.550 -0.000 0.000 0.266 221 Y C -0.155 175.731 175.900 -0.023 0.000 1.064 221 Y CA -1.977 56.111 58.100 -0.020 0.000 1.251 221 Y CB -0.681 37.769 38.460 -0.017 0.000 1.379 221 Y HN 0.067 nan 8.280 nan 0.000 0.569 222 N N 4.684 123.439 118.700 0.090 0.000 2.426 222 N HA 0.237 4.977 4.740 -0.000 0.000 0.257 222 N C -1.865 173.651 175.510 0.011 0.000 1.002 222 N CA -2.489 50.648 53.050 0.145 0.000 0.942 222 N CB 1.818 40.357 38.487 0.087 0.000 1.112 222 N HN 0.016 nan 8.380 nan 0.000 0.499 223 P HA -0.116 nan 4.420 nan 0.000 0.218 223 P C 1.038 178.153 177.300 -0.308 0.000 1.148 223 P CA 1.288 64.215 63.100 -0.288 0.000 0.822 223 P CB 0.023 31.430 31.700 -0.488 0.000 0.784 224 F N -0.881 119.113 119.950 0.073 0.000 2.259 224 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 224 F C 2.570 178.380 175.800 0.017 0.000 1.088 224 F CA 0.928 58.969 58.000 0.068 0.000 1.358 224 F CB -1.089 37.964 39.000 0.088 0.000 1.040 224 F HN -0.219 nan 8.300 nan 0.000 0.505 225 M N -0.366 119.291 119.600 0.094 0.000 2.492 225 M HA -0.005 4.475 4.480 -0.000 0.000 0.262 225 M C 1.124 177.474 176.300 0.083 0.000 1.090 225 M CA 1.211 56.487 55.300 -0.040 0.000 1.110 225 M CB -0.727 31.652 32.600 -0.368 0.000 1.407 225 M HN 0.070 nan 8.290 nan 0.000 0.470 226 R N 0.720 121.252 120.500 0.053 0.000 2.515 226 R HA 0.112 4.452 4.340 -0.000 0.000 0.294 226 R C 1.668 177.988 176.300 0.033 0.000 1.021 226 R CA -0.163 55.974 56.100 0.061 0.000 1.081 226 R CB -0.090 30.214 30.300 0.007 0.000 1.263 226 R HN 0.267 nan 8.270 nan 0.000 0.557 227 V N -2.148 117.798 119.914 0.052 0.000 3.241 227 V HA -0.130 3.989 4.120 -0.000 0.000 0.269 227 V C 1.514 177.633 176.094 0.040 0.000 1.151 227 V CA 1.203 63.530 62.300 0.045 0.000 1.158 227 V CB -0.450 31.421 31.823 0.080 0.000 0.764 227 V HN 0.227 nan 8.190 nan 0.000 0.508 228 R N 0.031 120.557 120.500 0.044 0.000 2.300 228 R HA 0.215 4.555 4.340 -0.000 0.000 0.199 228 R C 0.308 176.613 176.300 0.009 0.000 0.920 228 R CA -0.085 56.030 56.100 0.025 0.000 1.046 228 R CB 0.128 30.440 30.300 0.020 0.000 0.984 228 R HN 0.512 nan 8.270 nan 0.000 0.493 229 E N 1.469 121.673 120.200 0.007 0.000 2.338 229 E HA 0.031 4.381 4.350 -0.000 0.000 0.272 229 E C 0.554 177.148 176.600 -0.010 0.000 1.029 229 E CA -0.062 56.334 56.400 -0.007 0.000 0.872 229 E CB 0.999 30.692 29.700 -0.012 0.000 1.015 229 E HN -0.059 nan 8.360 nan 0.000 0.417 230 K N 1.205 121.597 120.400 -0.013 0.000 2.103 230 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 230 K C 1.928 178.520 176.600 -0.013 0.000 1.048 230 K CA 1.783 58.063 56.287 -0.012 0.000 0.930 230 K CB -0.505 31.987 32.500 -0.014 0.000 0.716 230 K HN 0.643 nan 8.250 nan 0.000 0.444 231 T N -0.533 114.009 114.554 -0.021 0.000 2.746 231 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 231 T C 2.242 176.927 174.700 -0.025 0.000 1.039 231 T CA 1.323 63.407 62.100 -0.027 0.000 1.142 231 T CB -0.691 68.152 68.868 -0.043 0.000 0.866 231 T HN -0.086 nan 8.240 nan 0.000 0.444 232 V N 2.016 121.907 119.914 -0.037 0.000 2.358 232 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 232 V C 2.961 179.060 176.094 0.009 0.000 1.047 232 V CA 1.770 64.043 62.300 -0.045 0.000 1.035 232 V CB -0.838 30.941 31.823 -0.074 0.000 0.658 232 V HN 0.522 nan 8.190 nan 0.000 0.452 233 Q N -0.362 119.443 119.800 0.008 0.000 2.084 233 Q HA -0.295 4.045 4.340 -0.000 0.000 0.202 233 Q C 2.357 178.368 176.000 0.018 0.000 0.978 233 Q CA 1.916 57.730 55.803 0.018 0.000 0.844 233 Q CB -0.223 28.521 28.738 0.011 0.000 0.898 233 Q HN 0.686 nan 8.270 nan 0.000 0.426 234 Q N 0.117 119.924 119.800 0.011 0.000 2.084 234 Q HA -0.256 4.083 4.340 -0.000 0.000 0.202 234 Q C 1.902 177.898 176.000 -0.006 0.000 0.978 234 Q CA 1.613 57.415 55.803 -0.002 0.000 0.844 234 Q CB -0.082 28.651 28.738 -0.009 0.000 0.898 234 Q HN 0.485 nan 8.270 nan 0.000 0.426 235 H N -0.362 118.666 119.070 -0.070 0.000 2.319 235 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 235 H C 1.628 176.929 175.328 -0.045 0.000 1.092 235 H CA 2.221 58.216 56.048 -0.088 0.000 1.302 235 H CB -0.099 29.573 29.762 -0.150 0.000 1.373 235 H HN 0.365 nan 8.280 nan 0.000 0.497 236 A N -0.665 122.191 122.820 0.059 0.000 2.167 236 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 236 A C 1.955 179.538 177.584 -0.002 0.000 1.151 236 A CA 0.931 52.995 52.037 0.045 0.000 0.735 236 A CB -0.718 18.333 19.000 0.085 0.000 0.802 236 A HN 0.826 nan 8.150 nan 0.000 0.467 237 G N -0.816 107.972 108.800 -0.020 0.000 2.160 237 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 237 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 237 G C -0.195 174.706 174.900 0.002 0.000 1.022 237 G CA 0.495 45.584 45.100 -0.018 0.000 0.741 237 G HN 0.514 nan 8.290 nan 0.000 0.508 238 E N -1.074 119.133 120.200 0.012 0.000 2.355 238 E HA 0.724 5.074 4.350 -0.000 0.000 0.261 238 E C 0.786 177.395 176.600 0.014 0.000 0.943 238 E CA 0.064 56.475 56.400 0.018 0.000 0.806 238 E CB 1.261 30.980 29.700 0.031 0.000 1.286 238 E HN 0.489 nan 8.360 nan 0.000 0.424 239 T N -2.769 111.793 114.554 0.014 0.000 3.337 239 T HA 0.220 4.570 4.350 -0.000 0.000 0.299 239 T C -0.420 174.287 174.700 0.012 0.000 0.998 239 T CA -0.595 61.511 62.100 0.010 0.000 0.948 239 T CB -0.193 68.678 68.868 0.006 0.000 1.170 239 T HN 0.445 nan 8.240 nan 0.000 0.508 240 D N -0.052 120.360 120.400 0.019 0.000 2.661 240 D HA 0.270 4.910 4.640 -0.000 0.000 0.228 240 D C -2.605 173.713 176.300 0.031 0.000 1.210 240 D CA -1.635 52.377 54.000 0.020 0.000 0.826 240 D CB 2.279 43.090 40.800 0.019 0.000 1.542 240 D HN -0.171 nan 8.370 nan 0.000 0.447 241 P HA -0.071 nan 4.420 nan 0.000 0.219 241 P C 1.675 179.011 177.300 0.061 0.000 1.150 241 P CA 0.438 63.566 63.100 0.046 0.000 0.814 241 P CB 0.374 32.100 31.700 0.042 0.000 0.787 242 V N 0.194 120.137 119.914 0.049 0.000 2.323 242 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 242 V C 2.405 178.545 176.094 0.077 0.000 1.041 242 V CA 2.537 64.870 62.300 0.056 0.000 1.025 242 V CB -1.905 29.937 31.823 0.032 0.000 0.656 242 V HN 0.167 nan 8.190 nan 0.000 0.451 243 T N -0.815 113.777 114.554 0.063 0.000 2.951 243 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 243 T C 1.914 176.665 174.700 0.085 0.000 1.073 243 T CA 1.724 63.866 62.100 0.070 0.000 1.134 243 T CB -0.334 68.564 68.868 0.050 0.000 0.884 243 T HN 0.498 nan 8.240 nan 0.000 0.479 244 T N 2.142 116.743 114.554 0.079 0.000 2.777 244 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 244 T C 1.982 176.758 174.700 0.127 0.000 1.040 244 T CA 1.289 63.440 62.100 0.085 0.000 1.141 244 T CB -0.359 68.546 68.868 0.062 0.000 0.868 244 T HN 0.208 nan 8.240 nan 0.000 0.444 245 M N 1.461 121.158 119.600 0.161 0.000 2.065 245 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 245 M C 2.198 178.688 176.300 0.316 0.000 1.069 245 M CA 1.678 57.140 55.300 0.271 0.000 1.110 245 M CB -0.364 32.392 32.600 0.259 0.000 1.328 245 M HN 0.010 nan 8.290 nan 0.000 0.405 246 R N -0.509 120.143 120.500 0.253 0.000 2.083 246 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 246 R C 2.028 178.419 176.300 0.152 0.000 1.137 246 R CA 1.831 58.071 56.100 0.233 0.000 0.951 246 R CB -0.552 29.849 30.300 0.169 0.000 0.851 246 R HN 0.532 nan 8.270 nan 0.000 0.434 247 A N 0.030 122.930 122.820 0.134 0.000 1.898 247 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 247 A C 2.251 179.920 177.584 0.143 0.000 1.181 247 A CA 1.433 53.539 52.037 0.115 0.000 0.620 247 A CB -0.419 18.641 19.000 0.100 0.000 0.819 247 A HN 0.231 nan 8.150 nan 0.000 0.442 248 V N 0.005 120.020 119.914 0.168 0.000 2.358 248 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 248 V C 2.662 178.900 176.094 0.241 0.000 1.047 248 V CA 2.310 64.729 62.300 0.199 0.000 1.035 248 V CB -0.793 31.062 31.823 0.053 0.000 0.658 248 V HN 0.624 nan 8.190 nan 0.000 0.452 249 R N 0.656 121.300 120.500 0.240 0.000 2.075 249 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 249 R C 2.409 178.620 176.300 -0.148 0.000 1.126 249 R CA 1.664 57.763 56.100 -0.001 0.000 0.963 249 R CB -0.616 29.354 30.300 -0.551 0.000 0.858 249 R HN 0.425 nan 8.270 nan 0.000 0.435 250 R N 0.245 120.701 120.500 -0.073 0.000 2.096 250 R HA -0.160 4.179 4.340 -0.000 0.000 0.235 250 R C 2.058 178.347 176.300 -0.019 0.000 1.127 250 R CA 1.997 58.065 56.100 -0.054 0.000 0.968 250 R CB -0.250 30.052 30.300 0.004 0.000 0.861 250 R HN 0.446 nan 8.270 nan 0.000 0.440 251 E N 0.519 120.747 120.200 0.047 0.000 2.072 251 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 251 E C 1.917 178.504 176.600 -0.022 0.000 0.985 251 E CA 1.334 57.800 56.400 0.110 0.000 0.801 251 E CB 0.038 29.909 29.700 0.286 0.000 0.750 251 E HN 0.228 nan 8.360 nan 0.000 0.452 252 K N 0.324 120.534 120.400 -0.317 0.000 2.097 252 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 252 K C 1.575 177.985 176.600 -0.317 0.000 1.049 252 K CA 1.755 57.566 56.287 -0.794 0.000 0.933 252 K CB 0.027 31.869 32.500 -1.096 0.000 0.717 252 K HN 0.072 nan 8.250 nan 0.000 0.442 253 D N 0.984 121.255 120.400 -0.215 0.000 2.158 253 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 253 D C 1.289 177.545 176.300 -0.074 0.000 0.995 253 D CA 1.424 55.335 54.000 -0.149 0.000 0.846 253 D CB 0.024 40.742 40.800 -0.138 0.000 0.941 253 D HN 0.597 nan 8.370 nan 0.000 0.456 254 Q N -0.830 118.953 119.800 -0.027 0.000 2.172 254 Q HA 0.101 4.441 4.340 -0.000 0.000 0.217 254 Q C -0.068 175.965 176.000 0.056 0.000 0.832 254 Q CA -0.548 55.260 55.803 0.008 0.000 1.010 254 Q CB -0.089 28.658 28.738 0.016 0.000 1.133 254 Q HN 0.082 nan 8.270 nan 0.000 0.489 255 F N 3.104 122.988 119.950 -0.111 0.000 2.495 255 F HA 0.189 4.716 4.527 -0.000 0.000 0.365 255 F C 0.197 175.953 175.800 -0.073 0.000 1.090 255 F CA -0.577 57.374 58.000 -0.082 0.000 1.235 255 F CB 0.907 39.846 39.000 -0.102 0.000 1.119 255 F HN -0.112 nan 8.300 nan 0.000 0.562 256 K N 7.653 127.663 120.400 -0.649 0.000 2.267 256 K HA 0.224 4.544 4.320 -0.000 0.000 0.282 256 K C -0.525 175.591 176.600 -0.807 0.000 1.078 256 K CA -0.690 55.269 56.287 -0.546 0.000 0.903 256 K CB 0.355 32.639 32.500 -0.360 0.000 1.111 256 K HN 0.558 nan 8.250 nan 0.000 0.475 257 M N 6.282 125.619 119.600 -0.439 0.000 2.268 257 M HA 0.112 4.592 4.480 -0.000 0.000 0.349 257 M C -1.874 174.314 176.300 -0.187 0.000 1.485 257 M CA -1.755 53.395 55.300 -0.251 0.000 1.094 257 M CB -0.085 32.479 32.600 -0.060 0.000 1.843 257 M HN 0.526 nan 8.290 nan 0.000 0.460 258 P HA 0.231 nan 4.420 nan 0.000 0.274 258 P C 0.452 177.737 177.300 -0.025 0.000 1.237 258 P CA -0.358 62.700 63.100 -0.070 0.000 0.793 258 P CB 0.939 32.629 31.700 -0.017 0.000 0.977 259 R N -0.006 120.483 120.500 -0.019 0.000 2.189 259 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 259 R C -0.096 176.211 176.300 0.012 0.000 1.092 259 R CA 1.250 57.347 56.100 -0.004 0.000 0.989 259 R CB 0.123 30.421 30.300 -0.003 0.000 0.876 259 R HN 0.613 nan 8.270 nan 0.000 0.457 260 D N 0.000 120.412 120.400 0.020 0.000 6.856 260 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 260 D CA 0.000 54.017 54.000 0.029 0.000 0.868 260 D CB 0.000 40.817 40.800 0.028 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683