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 3k8e_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTRLPGKPL VDINGKPMIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCMTRAD HQSGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PMIPATIIRQ VADNLAQRQV GMATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAEGL ETVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEMLEQ LRVLWYGEKI HVAVAQEVPG TGVDTPEDLE RVRAEM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.705 174.600 0.174 0.000 1.055 2 S CA 0.000 58.260 58.200 0.100 0.000 1.107 2 S CB 0.000 63.279 63.200 0.133 0.000 0.593 3 F N 1.181 121.098 119.950 -0.055 0.000 2.662 3 F HA 0.909 5.436 4.527 -0.001 0.000 0.312 3 F C -1.486 174.254 175.800 -0.099 0.000 1.113 3 F CA -0.916 57.033 58.000 -0.084 0.000 0.951 3 F CB 1.513 40.473 39.000 -0.067 0.000 1.344 3 F HN 0.100 nan 8.300 nan 0.000 0.462 4 V N 2.336 122.223 119.914 -0.045 0.000 2.656 4 V HA 0.618 4.738 4.120 -0.001 0.000 0.307 4 V C -0.952 175.163 176.094 0.036 0.000 1.051 4 V CA -0.875 61.331 62.300 -0.156 0.000 0.893 4 V CB 1.960 33.562 31.823 -0.367 0.000 0.999 4 V HN 0.781 nan 8.190 nan 0.000 0.426 5 V N 6.013 125.941 119.914 0.023 0.000 2.398 5 V HA 0.532 4.652 4.120 -0.001 0.000 0.286 5 V C -0.293 175.853 176.094 0.087 0.000 1.026 5 V CA -0.363 61.995 62.300 0.097 0.000 0.868 5 V CB 1.674 33.558 31.823 0.101 0.000 0.982 5 V HN 0.649 nan 8.190 nan 0.000 0.443 6 I N 6.032 126.668 120.570 0.109 0.000 2.406 6 I HA 0.495 4.664 4.170 -0.001 0.000 0.290 6 I C -0.632 175.551 176.117 0.110 0.000 0.999 6 I CA -0.376 60.996 61.300 0.121 0.000 1.124 6 I CB 1.852 39.944 38.000 0.153 0.000 1.289 6 I HN 0.429 nan 8.210 nan 0.000 0.441 7 I N 8.247 128.875 120.570 0.097 0.000 2.359 7 I HA 0.295 4.464 4.170 -0.001 0.000 0.284 7 I C -2.346 173.825 176.117 0.090 0.000 1.018 7 I CA -1.839 59.513 61.300 0.088 0.000 1.173 7 I CB 1.228 39.272 38.000 0.073 0.000 1.326 7 I HN 0.265 nan 8.210 nan 0.000 0.462 8 P HA 0.173 nan 4.420 nan 0.000 0.274 8 P C -0.213 177.144 177.300 0.095 0.000 1.470 8 P CA -0.328 62.829 63.100 0.096 0.000 1.001 8 P CB 0.675 32.433 31.700 0.096 0.000 1.332 9 A N 4.560 127.439 122.820 0.098 0.000 2.489 9 A HA 0.076 4.395 4.320 -0.001 0.000 0.289 9 A C 0.603 178.260 177.584 0.122 0.000 1.216 9 A CA -0.208 51.888 52.037 0.098 0.000 0.883 9 A CB -0.613 18.449 19.000 0.104 0.000 1.110 9 A HN 0.386 nan 8.150 nan 0.000 0.523 10 R N 2.435 122.996 120.500 0.101 0.000 2.316 10 R HA 0.197 4.536 4.340 -0.001 0.000 0.314 10 R C 0.131 176.485 176.300 0.091 0.000 1.069 10 R CA -0.057 56.115 56.100 0.120 0.000 0.959 10 R CB 0.217 30.578 30.300 0.102 0.000 0.987 10 R HN 0.858 nan 8.270 nan 0.000 0.446 11 Y N 3.690 123.983 120.300 -0.012 0.000 2.163 11 Y HA 0.187 4.736 4.550 -0.000 0.000 0.288 11 Y C 0.654 176.498 175.900 -0.092 0.000 1.112 11 Y CA 1.318 59.336 58.100 -0.136 0.000 1.104 11 Y CB 0.058 38.259 38.460 -0.432 0.000 1.016 11 Y HN 0.679 nan 8.280 nan 0.000 0.497 12 A N 0.465 123.414 122.820 0.214 0.000 2.477 12 A HA 0.419 4.739 4.320 -0.001 0.000 0.246 12 A C -0.154 177.445 177.584 0.026 0.000 1.078 12 A CA 0.738 52.854 52.037 0.133 0.000 0.770 12 A CB -0.268 18.822 19.000 0.151 0.000 1.011 12 A HN 0.340 nan 8.150 nan 0.000 0.494 13 S N 1.898 117.591 115.700 -0.011 0.000 2.428 13 S HA 0.417 4.887 4.470 -0.001 0.000 0.269 13 S C -0.268 174.317 174.600 -0.025 0.000 1.026 13 S CA -0.123 58.063 58.200 -0.024 0.000 1.019 13 S CB -0.070 63.102 63.200 -0.047 0.000 1.191 13 S HN 1.292 nan 8.310 nan 0.000 0.429 14 T N 3.347 117.894 114.554 -0.012 0.000 2.932 14 T HA 0.378 4.728 4.350 -0.001 0.000 0.312 14 T C 1.226 175.916 174.700 -0.017 0.000 1.071 14 T CA 0.209 62.302 62.100 -0.011 0.000 1.128 14 T CB 0.791 69.656 68.868 -0.005 0.000 0.984 14 T HN 1.427 nan 8.240 nan 0.000 0.549 15 R N 0.505 120.994 120.500 -0.018 0.000 3.415 15 R HA -0.174 4.166 4.340 -0.001 0.000 0.433 15 R C -0.735 175.547 176.300 -0.030 0.000 0.524 15 R CA 1.252 57.340 56.100 -0.020 0.000 1.484 15 R CB -1.867 28.424 30.300 -0.015 0.000 2.053 15 R HN 0.612 nan 8.270 nan 0.000 0.346 16 L N 0.963 122.160 121.223 -0.043 0.000 2.481 16 L HA 0.320 4.660 4.340 -0.001 0.000 0.263 16 L C -1.879 174.932 176.870 -0.098 0.000 1.537 16 L CA -1.652 53.151 54.840 -0.062 0.000 0.741 16 L CB 1.747 43.769 42.059 -0.062 0.000 0.974 16 L HN -0.121 nan 8.230 nan 0.000 0.519 17 P HA -0.250 nan 4.420 nan 0.000 0.216 17 P C 1.059 178.219 177.300 -0.233 0.000 1.062 17 P CA 1.763 64.802 63.100 -0.100 0.000 0.995 17 P CB 0.150 31.814 31.700 -0.060 0.000 0.762 18 G N -1.310 107.304 108.800 -0.310 0.000 4.198 18 G HA2 0.122 4.082 3.960 -0.001 0.000 0.282 18 G HA3 0.122 4.082 3.960 -0.001 0.000 0.282 18 G C 0.912 175.481 174.900 -0.552 0.000 1.262 18 G CA -0.208 44.483 45.100 -0.682 0.000 1.473 18 G HN 0.186 nan 8.290 nan 0.000 0.624 19 K N 1.315 121.469 120.400 -0.411 0.000 2.077 19 K HA -0.144 4.176 4.320 -0.001 0.000 0.213 19 K C -0.290 176.209 176.600 -0.169 0.000 1.051 19 K CA 1.954 58.109 56.287 -0.219 0.000 0.929 19 K CB -0.232 32.181 32.500 -0.146 0.000 0.715 19 K HN 0.298 nan 8.250 nan 0.000 0.451 20 P HA -0.120 nan 4.420 nan 0.000 0.220 20 P C 0.574 177.841 177.300 -0.055 0.000 1.148 20 P CA 0.907 63.960 63.100 -0.078 0.000 0.803 20 P CB 0.167 31.850 31.700 -0.029 0.000 0.782 21 L N -1.918 119.246 121.223 -0.100 0.000 2.607 21 L HA 0.102 4.442 4.340 -0.001 0.000 0.228 21 L C 0.414 177.260 176.870 -0.041 0.000 1.123 21 L CA -0.226 54.586 54.840 -0.047 0.000 0.890 21 L CB -0.756 41.286 42.059 -0.027 0.000 1.103 21 L HN -0.266 nan 8.230 nan 0.000 0.468 22 V N 1.102 120.982 119.914 -0.056 0.000 2.557 22 V HA -0.134 3.986 4.120 -0.001 0.000 0.301 22 V C 0.455 176.553 176.094 0.007 0.000 1.026 22 V CA -0.082 62.199 62.300 -0.033 0.000 1.137 22 V CB 0.391 32.189 31.823 -0.042 0.000 0.917 22 V HN 0.320 nan 8.190 nan 0.000 0.484 23 D N 5.215 125.622 120.400 0.012 0.000 2.417 23 D HA 0.257 4.897 4.640 -0.001 0.000 0.250 23 D C -0.258 176.075 176.300 0.056 0.000 1.166 23 D CA 0.079 54.101 54.000 0.036 0.000 0.881 23 D CB 0.437 41.251 40.800 0.023 0.000 1.164 23 D HN 0.460 nan 8.370 nan 0.000 0.467 24 I N 3.879 124.523 120.570 0.123 0.000 2.537 24 I HA 0.209 4.379 4.170 -0.001 0.000 0.276 24 I C -0.344 175.886 176.117 0.188 0.000 1.063 24 I CA -0.797 60.571 61.300 0.112 0.000 1.144 24 I CB 0.806 38.818 38.000 0.020 0.000 1.252 24 I HN 0.436 nan 8.210 nan 0.000 0.480 25 N N 4.799 123.553 118.700 0.091 0.000 2.756 25 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 25 N C 0.846 176.412 175.510 0.094 0.000 1.062 25 N CA 1.222 54.320 53.050 0.081 0.000 0.696 25 N CB -1.068 37.460 38.487 0.068 0.000 0.946 25 N HN 1.130 nan 8.380 nan 0.000 0.548 26 G N -1.409 107.431 108.800 0.068 0.000 2.176 26 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.232 26 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.232 26 G C -0.102 174.801 174.900 0.005 0.000 0.986 26 G CA 0.611 45.731 45.100 0.033 0.000 0.643 26 G HN 0.525 nan 8.290 nan 0.000 0.522 27 K N 0.678 121.081 120.400 0.005 0.000 2.525 27 K HA 0.469 4.789 4.320 -0.001 0.000 0.254 27 K C -2.810 173.740 176.600 -0.083 0.000 0.934 27 K CA -2.011 54.203 56.287 -0.121 0.000 0.802 27 K CB 3.325 35.612 32.500 -0.355 0.000 1.295 27 K HN -0.021 nan 8.250 nan 0.000 0.433 28 P HA 0.011 nan 4.420 nan 0.000 0.272 28 P C 0.507 177.829 177.300 0.035 0.000 1.223 28 P CA -0.164 62.932 63.100 -0.006 0.000 0.784 28 P CB 0.708 32.400 31.700 -0.013 0.000 0.923 29 M N 2.042 121.711 119.600 0.114 0.000 2.108 29 M HA -0.218 4.262 4.480 -0.001 0.000 0.257 29 M C 1.673 178.038 176.300 0.107 0.000 1.071 29 M CA 2.020 57.420 55.300 0.166 0.000 1.093 29 M CB -0.531 32.113 32.600 0.074 0.000 1.345 29 M HN 0.215 nan 8.290 nan 0.000 0.403 30 I N -0.142 120.455 120.570 0.046 0.000 2.361 30 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 30 I C 1.903 178.031 176.117 0.018 0.000 1.133 30 I CA 1.182 62.504 61.300 0.036 0.000 1.413 30 I CB -0.290 37.730 38.000 0.032 0.000 1.073 30 I HN 0.120 nan 8.210 nan 0.000 0.424 31 V N 0.407 120.301 119.914 -0.034 0.000 2.379 31 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 31 V C 2.515 178.555 176.094 -0.090 0.000 1.044 31 V CA 1.792 64.039 62.300 -0.089 0.000 1.036 31 V CB -1.019 30.705 31.823 -0.166 0.000 0.664 31 V HN 0.455 nan 8.190 nan 0.000 0.453 32 H N -0.291 118.783 119.070 0.007 0.000 2.387 32 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 32 H C 2.364 177.697 175.328 0.008 0.000 1.099 32 H CA 1.931 57.982 56.048 0.005 0.000 1.315 32 H CB -0.284 29.479 29.762 0.001 0.000 1.380 32 H HN 0.330 nan 8.280 nan 0.000 0.513 33 V N 1.298 121.286 119.914 0.124 0.000 2.379 33 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 33 V C 2.696 178.824 176.094 0.057 0.000 1.044 33 V CA 1.198 63.545 62.300 0.078 0.000 1.036 33 V CB -0.686 31.174 31.823 0.063 0.000 0.664 33 V HN 0.195 nan 8.190 nan 0.000 0.453 34 L N 0.474 121.723 121.223 0.043 0.000 2.081 34 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 34 L C 2.219 179.104 176.870 0.026 0.000 1.080 34 L CA 2.040 56.897 54.840 0.029 0.000 0.754 34 L CB -0.628 41.440 42.059 0.014 0.000 0.893 34 L HN 0.369 nan 8.230 nan 0.000 0.433 35 E N -1.183 119.035 120.200 0.030 0.000 2.072 35 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 35 E C 2.179 178.802 176.600 0.038 0.000 0.982 35 E CA 0.537 56.955 56.400 0.030 0.000 0.803 35 E CB -0.008 29.714 29.700 0.038 0.000 0.755 35 E HN 0.342 nan 8.360 nan 0.000 0.453 36 R N 0.427 120.957 120.500 0.050 0.000 2.083 36 R HA -0.122 4.218 4.340 -0.001 0.000 0.237 36 R C 2.176 178.503 176.300 0.046 0.000 1.137 36 R CA 1.406 57.533 56.100 0.045 0.000 0.951 36 R CB -1.013 29.313 30.300 0.044 0.000 0.851 36 R HN 0.179 nan 8.270 nan 0.000 0.434 37 A N 1.113 123.961 122.820 0.046 0.000 1.930 37 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 37 A C 2.295 179.893 177.584 0.023 0.000 1.175 37 A CA 1.212 53.279 52.037 0.050 0.000 0.627 37 A CB -0.357 18.672 19.000 0.048 0.000 0.815 37 A HN 0.235 nan 8.150 nan 0.000 0.443 38 R N -0.213 120.294 120.500 0.011 0.000 2.083 38 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 38 R C 1.936 178.234 176.300 -0.002 0.000 1.137 38 R CA 1.756 57.851 56.100 -0.008 0.000 0.951 38 R CB -0.341 29.958 30.300 -0.003 0.000 0.851 38 R HN 0.657 nan 8.270 nan 0.000 0.434 39 E N 0.138 120.349 120.200 0.018 0.000 2.401 39 E HA -0.126 4.223 4.350 -0.001 0.000 0.199 39 E C 1.652 178.278 176.600 0.042 0.000 1.023 39 E CA 1.255 57.670 56.400 0.025 0.000 0.859 39 E CB 0.081 29.798 29.700 0.029 0.000 0.780 39 E HN 0.366 nan 8.360 nan 0.000 0.523 40 S N -0.863 114.876 115.700 0.065 0.000 2.562 40 S HA 0.105 4.575 4.470 -0.001 0.000 0.221 40 S C 1.671 176.356 174.600 0.141 0.000 0.975 40 S CA 0.290 58.578 58.200 0.147 0.000 0.918 40 S CB 0.311 63.675 63.200 0.272 0.000 0.772 40 S HN 0.343 nan 8.310 nan 0.000 0.531 41 G N 0.961 109.760 108.800 -0.001 0.000 2.143 41 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.249 41 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.249 41 G C 0.249 174.928 174.900 -0.367 0.000 0.981 41 G CA -0.077 44.970 45.100 -0.089 0.000 0.665 41 G HN 1.332 nan 8.290 nan 0.000 0.528 42 A N 0.569 123.068 122.820 -0.534 0.000 2.546 42 A HA 0.501 4.821 4.320 -0.001 0.000 0.243 42 A C 1.348 178.663 177.584 -0.448 0.000 1.063 42 A CA 1.144 52.659 52.037 -0.871 0.000 0.757 42 A CB 0.184 18.866 19.000 -0.530 0.000 0.991 42 A HN 1.110 nan 8.150 nan 0.000 0.503 43 E N 1.993 121.942 120.200 -0.418 0.000 2.482 43 E HA 0.027 4.377 4.350 -0.001 0.000 0.196 43 E C 0.360 176.886 176.600 -0.125 0.000 1.047 43 E CA 0.498 56.775 56.400 -0.204 0.000 0.869 43 E CB 0.205 29.816 29.700 -0.149 0.000 0.836 43 E HN 0.627 nan 8.360 nan 0.000 0.520 44 R N -0.001 120.413 120.500 -0.143 0.000 2.566 44 R HA 0.441 4.780 4.340 -0.001 0.000 0.271 44 R C -1.759 174.519 176.300 -0.037 0.000 1.071 44 R CA -0.692 55.383 56.100 -0.041 0.000 0.915 44 R CB 1.715 32.050 30.300 0.057 0.000 1.228 44 R HN -0.008 nan 8.270 nan 0.000 0.449 45 I N 4.264 124.837 120.570 0.005 0.000 2.448 45 I HA 0.395 4.564 4.170 -0.001 0.000 0.281 45 I C -0.652 175.498 176.117 0.054 0.000 1.027 45 I CA -0.085 61.229 61.300 0.024 0.000 1.111 45 I CB 1.623 39.630 38.000 0.011 0.000 1.236 45 I HN 0.395 nan 8.210 nan 0.000 0.452 46 I N 6.208 126.827 120.570 0.082 0.000 2.378 46 I HA 0.442 4.611 4.170 -0.001 0.000 0.291 46 I C -0.372 175.794 176.117 0.083 0.000 0.992 46 I CA -1.061 60.293 61.300 0.090 0.000 1.154 46 I CB 1.746 39.825 38.000 0.132 0.000 1.315 46 I HN 0.104 nan 8.210 nan 0.000 0.448 47 V N 5.447 125.403 119.914 0.069 0.000 2.465 47 V HA 0.514 4.634 4.120 -0.001 0.000 0.279 47 V C 0.519 176.658 176.094 0.074 0.000 1.045 47 V CA -0.464 61.879 62.300 0.071 0.000 0.938 47 V CB 1.368 33.229 31.823 0.064 0.000 0.986 47 V HN 0.836 nan 8.190 nan 0.000 0.467 48 A N 3.857 126.726 122.820 0.082 0.000 2.258 48 A HA 0.769 5.089 4.320 -0.001 0.000 0.316 48 A C -0.036 177.602 177.584 0.089 0.000 1.279 48 A CA -0.316 51.768 52.037 0.077 0.000 0.876 48 A CB 1.183 20.230 19.000 0.078 0.000 1.170 48 A HN 0.826 nan 8.150 nan 0.000 0.520 49 T N 0.403 115.008 114.554 0.085 0.000 2.853 49 T HA 0.455 4.805 4.350 -0.001 0.000 0.311 49 T C -0.758 173.990 174.700 0.080 0.000 1.307 49 T CA -0.024 62.148 62.100 0.120 0.000 1.019 49 T CB 1.445 70.400 68.868 0.145 0.000 1.264 49 T HN 0.645 nan 8.240 nan 0.000 0.497 50 D N 0.843 121.295 120.400 0.087 0.000 2.402 50 D HA 0.140 4.779 4.640 -0.001 0.000 0.216 50 D C -0.109 176.043 176.300 -0.246 0.000 1.128 50 D CA -0.059 53.898 54.000 -0.073 0.000 0.833 50 D CB -0.141 40.591 40.800 -0.113 0.000 0.971 50 D HN 0.511 nan 8.370 nan 0.000 0.503 51 H N 0.513 119.537 119.070 -0.077 0.000 2.495 51 H HA 0.286 4.841 4.556 -0.000 0.000 0.348 51 H C 0.883 176.175 175.328 -0.059 0.000 1.113 51 H CA -0.579 55.385 56.048 -0.141 0.000 1.195 51 H CB 2.012 31.591 29.762 -0.305 0.000 1.521 51 H HN -0.239 nan 8.280 nan 0.000 0.509 52 E N 1.883 122.103 120.200 0.032 0.000 2.107 52 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 52 E C 1.275 177.911 176.600 0.059 0.000 0.982 52 E CA 1.064 57.481 56.400 0.029 0.000 0.809 52 E CB 0.026 29.727 29.700 0.002 0.000 0.756 52 E HN 0.788 nan 8.360 nan 0.000 0.459 53 D N 0.889 121.339 120.400 0.082 0.000 2.117 53 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 53 D C 2.010 178.377 176.300 0.113 0.000 0.987 53 D CA 0.863 54.921 54.000 0.097 0.000 0.829 53 D CB -0.718 40.154 40.800 0.120 0.000 0.961 53 D HN 0.045 nan 8.370 nan 0.000 0.460 54 V N 1.179 121.187 119.914 0.156 0.000 2.343 54 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 54 V C 2.830 178.980 176.094 0.093 0.000 1.051 54 V CA 1.801 64.186 62.300 0.143 0.000 1.036 54 V CB -1.019 30.922 31.823 0.198 0.000 0.654 54 V HN 0.411 nan 8.190 nan 0.000 0.451 55 A N -0.040 122.830 122.820 0.083 0.000 1.908 55 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 55 A C 2.385 179.993 177.584 0.040 0.000 1.181 55 A CA 1.899 53.968 52.037 0.054 0.000 0.627 55 A CB -0.491 18.534 19.000 0.041 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.445 56 R N -0.762 119.762 120.500 0.040 0.000 2.092 56 R HA -0.013 4.327 4.340 -0.001 0.000 0.231 56 R C 2.448 178.763 176.300 0.024 0.000 1.119 56 R CA 1.059 57.175 56.100 0.028 0.000 0.970 56 R CB -0.378 29.938 30.300 0.027 0.000 0.864 56 R HN 0.519 nan 8.270 nan 0.000 0.440 57 A N 0.557 123.395 122.820 0.031 0.000 1.930 57 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 57 A C 2.285 179.876 177.584 0.010 0.000 1.175 57 A CA 1.090 53.138 52.037 0.019 0.000 0.627 57 A CB -0.316 18.698 19.000 0.024 0.000 0.815 57 A HN 0.096 nan 8.150 nan 0.000 0.443 58 V N 0.058 119.984 119.914 0.021 0.000 2.379 58 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 58 V C 2.332 178.432 176.094 0.010 0.000 1.044 58 V CA 2.183 64.493 62.300 0.016 0.000 1.036 58 V CB -0.802 31.039 31.823 0.029 0.000 0.664 58 V HN 0.630 nan 8.190 nan 0.000 0.453 59 E N 0.334 120.542 120.200 0.014 0.000 2.150 59 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 59 E C 2.268 178.870 176.600 0.004 0.000 0.985 59 E CA 1.151 57.556 56.400 0.010 0.000 0.814 59 E CB -0.301 29.406 29.700 0.011 0.000 0.752 59 E HN 0.604 nan 8.360 nan 0.000 0.466 60 A N 1.202 124.023 122.820 0.003 0.000 1.969 60 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 60 A C 2.209 179.788 177.584 -0.007 0.000 1.169 60 A CA 1.388 53.424 52.037 -0.002 0.000 0.635 60 A CB -0.266 18.733 19.000 -0.002 0.000 0.810 60 A HN 0.252 nan 8.150 nan 0.000 0.445 61 A N -1.607 121.207 122.820 -0.011 0.000 2.302 61 A HA 0.436 4.755 4.320 -0.001 0.000 0.219 61 A C 1.608 179.186 177.584 -0.011 0.000 1.243 61 A CA 1.014 53.040 52.037 -0.018 0.000 0.856 61 A CB -1.061 17.920 19.000 -0.032 0.000 0.893 61 A HN 1.842 nan 8.150 nan 0.000 0.491 62 G N -1.623 107.175 108.800 -0.005 0.000 2.136 62 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.242 62 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.242 62 G C 0.596 175.497 174.900 0.001 0.000 0.989 62 G CA 0.204 45.303 45.100 -0.002 0.000 0.682 62 G HN 1.400 nan 8.290 nan 0.000 0.522 63 G N -0.546 108.256 108.800 0.004 0.000 2.377 63 G HA2 0.555 4.515 3.960 -0.001 0.000 0.299 63 G HA3 0.555 4.515 3.960 -0.001 0.000 0.299 63 G C -0.114 174.796 174.900 0.016 0.000 1.150 63 G CA 0.084 45.190 45.100 0.010 0.000 0.847 63 G HN 0.465 nan 8.290 nan 0.000 0.501 64 E N 0.599 120.813 120.200 0.022 0.000 2.338 64 E HA 0.357 4.707 4.350 -0.001 0.000 0.272 64 E C -0.611 176.010 176.600 0.034 0.000 1.029 64 E CA -0.326 56.091 56.400 0.027 0.000 0.872 64 E CB 1.022 30.743 29.700 0.035 0.000 1.015 64 E HN 0.133 nan 8.360 nan 0.000 0.417 65 V N 4.254 124.185 119.914 0.029 0.000 2.680 65 V HA 0.297 4.417 4.120 -0.001 0.000 0.309 65 V C -0.666 175.444 176.094 0.026 0.000 1.052 65 V CA -0.907 61.413 62.300 0.033 0.000 0.908 65 V CB 1.759 33.601 31.823 0.031 0.000 1.001 65 V HN 0.861 nan 8.190 nan 0.000 0.431 66 C N 7.086 126.405 119.300 0.032 0.000 2.340 66 C HA 0.644 5.104 4.460 -0.001 0.000 0.323 66 C C -0.140 174.861 174.990 0.019 0.000 1.260 66 C CA -0.884 58.144 59.018 0.017 0.000 1.464 66 C CB 0.430 28.181 27.740 0.019 0.000 2.156 66 C HN 0.832 nan 8.230 nan 0.000 0.476 67 M N 5.255 124.858 119.600 0.005 0.000 2.233 67 M HA 0.351 4.831 4.480 -0.001 0.000 0.350 67 M C 0.679 176.976 176.300 -0.005 0.000 1.176 67 M CA 0.494 55.794 55.300 0.000 0.000 1.150 67 M CB 1.010 33.602 32.600 -0.012 0.000 1.530 67 M HN 0.884 nan 8.290 nan 0.000 0.459 68 T N 0.162 114.714 114.554 -0.003 0.000 2.907 68 T HA 0.671 5.021 4.350 -0.001 0.000 0.290 68 T C -0.121 174.567 174.700 -0.019 0.000 1.066 68 T CA -1.121 60.976 62.100 -0.005 0.000 1.012 68 T CB 1.576 70.451 68.868 0.013 0.000 1.184 68 T HN 0.541 nan 8.240 nan 0.000 0.522 69 R N 0.426 120.914 120.500 -0.021 0.000 2.523 69 R HA 0.375 4.715 4.340 -0.001 0.000 0.281 69 R C 1.477 177.761 176.300 -0.027 0.000 0.969 69 R CA 0.806 56.890 56.100 -0.027 0.000 1.093 69 R CB -0.106 30.177 30.300 -0.027 0.000 0.917 69 R HN 0.889 nan 8.270 nan 0.000 0.408 70 A N 3.484 126.281 122.820 -0.040 0.000 2.066 70 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 70 A C -0.054 177.526 177.584 -0.007 0.000 1.157 70 A CA 0.901 52.909 52.037 -0.048 0.000 0.670 70 A CB -0.417 18.541 19.000 -0.070 0.000 0.804 70 A HN 0.830 nan 8.150 nan 0.000 0.453 71 D N -0.525 119.876 120.400 0.002 0.000 2.382 71 D HA 0.312 4.951 4.640 -0.001 0.000 0.240 71 D C 0.294 176.630 176.300 0.060 0.000 1.146 71 D CA 0.052 54.069 54.000 0.028 0.000 0.897 71 D CB 0.216 41.021 40.800 0.008 0.000 1.197 71 D HN 0.424 nan 8.370 nan 0.000 0.432 72 H N 1.226 120.299 119.070 0.004 0.000 2.848 72 H HA 0.146 4.702 4.556 -0.001 0.000 0.341 72 H C -0.727 174.607 175.328 0.010 0.000 1.060 72 H CA 0.453 56.509 56.048 0.014 0.000 1.444 72 H CB 0.360 30.134 29.762 0.020 0.000 1.446 72 H HN 0.251 nan 8.280 nan 0.000 0.583 73 Q N 2.669 122.091 119.800 -0.630 0.000 2.421 73 Q HA 0.319 4.659 4.340 -0.001 0.000 0.280 73 Q C -0.435 175.240 176.000 -0.542 0.000 1.085 73 Q CA -1.172 54.319 55.803 -0.521 0.000 0.807 73 Q CB 2.205 30.829 28.738 -0.190 0.000 1.405 73 Q HN 0.851 nan 8.270 nan 0.000 0.419 74 S N -0.221 115.283 115.700 -0.328 0.000 2.596 74 S HA 0.187 4.656 4.470 -0.001 0.000 0.260 74 S C 1.246 175.822 174.600 -0.039 0.000 1.336 74 S CA 0.030 58.159 58.200 -0.117 0.000 0.993 74 S CB 0.758 63.913 63.200 -0.074 0.000 0.923 74 S HN 0.853 nan 8.310 nan 0.000 0.567 75 G N 0.751 109.566 108.800 0.026 0.000 2.469 75 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.219 75 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.219 75 G C 1.263 176.187 174.900 0.041 0.000 1.150 75 G CA 1.419 46.552 45.100 0.053 0.000 0.763 75 G HN 0.806 nan 8.290 nan 0.000 0.561 76 T N 0.784 115.349 114.554 0.018 0.000 2.812 76 T HA -0.025 4.325 4.350 -0.001 0.000 0.264 76 T C 2.116 176.796 174.700 -0.034 0.000 1.042 76 T CA 1.417 63.518 62.100 0.001 0.000 1.140 76 T CB -0.204 68.665 68.868 0.002 0.000 0.870 76 T HN 0.470 nan 8.240 nan 0.000 0.445 77 E N 0.908 121.074 120.200 -0.056 0.000 2.160 77 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 77 E C 2.546 179.115 176.600 -0.052 0.000 0.991 77 E CA 0.749 57.102 56.400 -0.078 0.000 0.810 77 E CB -0.074 29.559 29.700 -0.111 0.000 0.742 77 E HN 0.385 nan 8.360 nan 0.000 0.466 78 R N 0.110 120.594 120.500 -0.026 0.000 2.073 78 R HA -0.092 4.247 4.340 -0.001 0.000 0.229 78 R C 2.356 178.671 176.300 0.026 0.000 1.120 78 R CA 0.688 56.789 56.100 0.003 0.000 0.967 78 R CB -0.295 30.022 30.300 0.029 0.000 0.862 78 R HN 0.108 nan 8.270 nan 0.000 0.436 79 L N 0.634 121.882 121.223 0.043 0.000 2.013 79 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 79 L C 2.535 179.431 176.870 0.044 0.000 1.073 79 L CA 2.005 56.889 54.840 0.073 0.000 0.753 79 L CB -0.602 41.521 42.059 0.106 0.000 0.890 79 L HN 0.190 nan 8.230 nan 0.000 0.432 80 A N -1.244 121.569 122.820 -0.012 0.000 1.933 80 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 80 A C 2.316 179.890 177.584 -0.017 0.000 1.175 80 A CA 1.866 53.882 52.037 -0.035 0.000 0.628 80 A CB -0.602 18.345 19.000 -0.088 0.000 0.814 80 A HN 0.514 nan 8.150 nan 0.000 0.444 81 E N -0.256 119.934 120.200 -0.017 0.000 2.077 81 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 81 E C 1.894 178.491 176.600 -0.005 0.000 0.989 81 E CA 1.469 57.859 56.400 -0.017 0.000 0.800 81 E CB -0.120 29.569 29.700 -0.019 0.000 0.746 81 E HN 0.363 nan 8.360 nan 0.000 0.452 82 V N 0.418 120.347 119.914 0.025 0.000 2.343 82 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 82 V C 2.417 178.528 176.094 0.028 0.000 1.051 82 V CA 1.369 63.693 62.300 0.040 0.000 1.036 82 V CB -0.334 31.552 31.823 0.105 0.000 0.654 82 V HN 0.197 nan 8.190 nan 0.000 0.451 83 V N 0.153 120.129 119.914 0.103 0.000 2.282 83 V HA -0.315 3.805 4.120 -0.001 0.000 0.249 83 V C 2.436 178.527 176.094 -0.004 0.000 1.057 83 V CA 2.344 64.737 62.300 0.155 0.000 1.032 83 V CB -0.699 31.227 31.823 0.172 0.000 0.645 83 V HN 0.652 nan 8.190 nan 0.000 0.447 84 E N -0.155 120.032 120.200 -0.022 0.000 2.072 84 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 84 E C 2.297 178.844 176.600 -0.089 0.000 0.985 84 E CA 1.110 57.480 56.400 -0.049 0.000 0.801 84 E CB -0.175 29.502 29.700 -0.038 0.000 0.750 84 E HN 0.582 nan 8.360 nan 0.000 0.452 85 K N 0.217 120.560 120.400 -0.095 0.000 2.097 85 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 85 K C 2.066 178.559 176.600 -0.178 0.000 1.050 85 K CA 1.077 57.299 56.287 -0.107 0.000 0.938 85 K CB -0.024 32.430 32.500 -0.077 0.000 0.718 85 K HN 0.159 nan 8.250 nan 0.000 0.442 86 C N 0.339 119.457 119.300 -0.303 0.000 2.562 86 C HA 0.277 4.737 4.460 -0.001 0.000 0.266 86 C C 1.122 175.763 174.990 -0.583 0.000 1.382 86 C CA -0.006 58.690 59.018 -0.536 0.000 1.742 86 C CB -0.847 26.291 27.740 -1.003 0.000 1.812 86 C HN 0.564 nan 8.230 nan 0.000 0.559 87 A N -0.146 122.453 122.820 -0.369 0.000 2.822 87 A HA -0.219 4.101 4.320 -0.001 0.000 0.287 87 A C 0.088 177.586 177.584 -0.143 0.000 1.479 87 A CA 0.366 52.285 52.037 -0.196 0.000 0.779 87 A CB -2.531 16.392 19.000 -0.130 0.000 1.022 87 A HN 0.472 nan 8.150 nan 0.000 0.532 88 F N 1.204 121.164 119.950 0.016 0.000 2.563 88 F HA 0.384 4.910 4.527 -0.001 0.000 0.363 88 F C 1.560 177.374 175.800 0.024 0.000 1.123 88 F CA 0.284 58.298 58.000 0.023 0.000 1.307 88 F CB 0.411 39.431 39.000 0.034 0.000 1.115 88 F HN 0.599 nan 8.300 nan 0.000 0.592 89 S N 0.997 116.839 115.700 0.236 0.000 2.579 89 S HA 0.062 4.532 4.470 -0.001 0.000 0.275 89 S C 0.779 175.458 174.600 0.132 0.000 1.345 89 S CA -0.796 57.488 58.200 0.140 0.000 1.031 89 S CB 0.804 64.068 63.200 0.106 0.000 0.892 89 S HN 0.571 nan 8.310 nan 0.000 0.529 90 D N 1.618 122.077 120.400 0.098 0.000 2.158 90 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 90 D C 1.331 177.685 176.300 0.090 0.000 0.995 90 D CA 1.881 55.936 54.000 0.091 0.000 0.846 90 D CB -0.513 40.333 40.800 0.076 0.000 0.941 90 D HN 0.916 nan 8.370 nan 0.000 0.456 91 D N -0.289 120.157 120.400 0.077 0.000 2.363 91 D HA -0.062 4.577 4.640 -0.001 0.000 0.226 91 D C -0.002 176.330 176.300 0.054 0.000 1.020 91 D CA 0.115 54.154 54.000 0.065 0.000 0.892 91 D CB -0.768 40.064 40.800 0.054 0.000 0.900 91 D HN -0.097 nan 8.370 nan 0.000 0.531 92 T N 0.514 115.099 114.554 0.052 0.000 2.901 92 T HA 0.244 4.594 4.350 -0.001 0.000 0.301 92 T C 0.230 174.932 174.700 0.003 0.000 1.012 92 T CA -0.515 61.585 62.100 -0.001 0.000 1.135 92 T CB 1.749 70.569 68.868 -0.080 0.000 0.936 92 T HN -0.101 nan 8.240 nan 0.000 0.539 93 V N 5.523 125.441 119.914 0.008 0.000 2.385 93 V HA 0.266 4.386 4.120 -0.001 0.000 0.269 93 V C 0.099 176.223 176.094 0.050 0.000 1.043 93 V CA -0.685 61.642 62.300 0.045 0.000 0.906 93 V CB 0.360 32.218 31.823 0.059 0.000 0.995 93 V HN 0.671 nan 8.190 nan 0.000 0.467 94 I N 5.856 126.471 120.570 0.075 0.000 2.377 94 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 94 I C -0.019 176.130 176.117 0.053 0.000 0.987 94 I CA -0.653 60.702 61.300 0.092 0.000 1.185 94 I CB 1.748 39.865 38.000 0.195 0.000 1.341 94 I HN 0.223 nan 8.210 nan 0.000 0.455 95 V N 5.698 125.652 119.914 0.068 0.000 2.398 95 V HA 0.314 4.433 4.120 -0.001 0.000 0.286 95 V C 0.246 176.358 176.094 0.029 0.000 1.026 95 V CA -0.793 61.493 62.300 -0.023 0.000 0.868 95 V CB 1.730 33.550 31.823 -0.004 0.000 0.982 95 V HN 0.692 nan 8.190 nan 0.000 0.443 96 N N 4.605 123.296 118.700 -0.014 0.000 2.437 96 N HA 0.288 5.028 4.740 -0.001 0.000 0.243 96 N C -0.919 174.635 175.510 0.074 0.000 1.041 96 N CA -0.015 53.089 53.050 0.090 0.000 0.940 96 N CB 1.240 39.831 38.487 0.174 0.000 1.133 96 N HN 0.398 nan 8.380 nan 0.000 0.506 97 V N 3.754 123.711 119.914 0.072 0.000 2.435 97 V HA 0.288 4.408 4.120 -0.001 0.000 0.290 97 V C 0.520 176.650 176.094 0.061 0.000 1.030 97 V CA -0.800 61.529 62.300 0.049 0.000 0.881 97 V CB 1.452 33.304 31.823 0.048 0.000 0.983 97 V HN 0.586 nan 8.190 nan 0.000 0.445 98 Q N 2.054 121.883 119.800 0.048 0.000 2.417 98 Q HA 0.274 4.614 4.340 -0.001 0.000 0.241 98 Q C 1.238 177.265 176.000 0.044 0.000 1.008 98 Q CA 0.426 56.260 55.803 0.052 0.000 0.901 98 Q CB 0.824 29.585 28.738 0.038 0.000 1.259 98 Q HN 0.957 nan 8.270 nan 0.000 0.489 99 G N 0.842 109.671 108.800 0.048 0.000 3.088 99 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.212 99 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.212 99 G C 0.107 175.025 174.900 0.029 0.000 1.173 99 G CA 0.071 45.197 45.100 0.043 0.000 0.779 99 G HN 0.728 nan 8.290 nan 0.000 0.540 100 D N -0.250 120.162 120.400 0.020 0.000 2.559 100 D HA 0.055 4.695 4.640 -0.001 0.000 0.234 100 D C 0.088 176.389 176.300 0.002 0.000 1.226 100 D CA -0.243 53.761 54.000 0.008 0.000 0.830 100 D CB 0.110 40.911 40.800 0.001 0.000 1.028 100 D HN 0.172 nan 8.370 nan 0.000 0.492 101 E N 1.675 121.880 120.200 0.009 0.000 3.588 101 E HA 0.149 4.498 4.350 -0.001 0.000 0.213 101 E C -1.889 174.717 176.600 0.010 0.000 1.168 101 E CA -1.368 55.032 56.400 0.000 0.000 1.254 101 E CB 1.646 31.344 29.700 -0.004 0.000 1.302 101 E HN 0.220 nan 8.360 nan 0.000 0.429 102 P HA -0.130 nan 4.420 nan 0.000 0.226 102 P C 1.091 178.384 177.300 -0.013 0.000 1.153 102 P CA 0.859 63.969 63.100 0.018 0.000 0.777 102 P CB 0.057 31.733 31.700 -0.040 0.000 0.794 103 M N -0.776 118.806 119.600 -0.029 0.000 2.475 103 M HA 0.333 4.812 4.480 -0.001 0.000 0.283 103 M C 0.664 176.955 176.300 -0.014 0.000 1.165 103 M CA -0.528 54.754 55.300 -0.029 0.000 0.976 103 M CB -1.385 31.189 32.600 -0.044 0.000 1.428 103 M HN -0.133 nan 8.290 nan 0.000 0.495 104 I N 2.954 123.521 120.570 -0.005 0.000 2.662 104 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 104 I C -2.160 173.957 176.117 -0.001 0.000 1.161 104 I CA -1.486 59.809 61.300 -0.008 0.000 1.415 104 I CB 1.369 39.366 38.000 -0.006 0.000 1.385 104 I HN 0.184 nan 8.210 nan 0.000 0.552 105 P HA 0.063 nan 4.420 nan 0.000 0.271 105 P C -0.005 177.298 177.300 0.006 0.000 1.220 105 P CA -0.120 62.979 63.100 -0.002 0.000 0.768 105 P CB 1.154 32.849 31.700 -0.009 0.000 0.848 106 A N 3.395 126.226 122.820 0.018 0.000 1.972 106 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 106 A C 1.949 179.551 177.584 0.030 0.000 1.169 106 A CA 2.273 54.331 52.037 0.034 0.000 0.635 106 A CB -1.808 17.217 19.000 0.042 0.000 0.810 106 A HN 0.604 nan 8.150 nan 0.000 0.446 107 T N -0.354 114.208 114.554 0.013 0.000 2.833 107 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 107 T C 1.776 176.462 174.700 -0.022 0.000 1.054 107 T CA 1.462 63.562 62.100 0.000 0.000 1.135 107 T CB -0.828 68.038 68.868 -0.004 0.000 0.869 107 T HN 0.783 nan 8.240 nan 0.000 0.466 108 I N -1.107 119.446 120.570 -0.028 0.000 2.617 108 I HA 0.137 4.307 4.170 -0.001 0.000 0.256 108 I C 2.305 178.378 176.117 -0.073 0.000 1.167 108 I CA 0.712 61.980 61.300 -0.052 0.000 1.469 108 I CB -0.548 37.419 38.000 -0.055 0.000 1.098 108 I HN 0.111 nan 8.210 nan 0.000 0.436 109 I N 1.352 121.894 120.570 -0.047 0.000 2.226 109 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 109 I C 2.922 178.934 176.117 -0.175 0.000 1.100 109 I CA 1.571 62.838 61.300 -0.055 0.000 1.374 109 I CB -0.418 37.616 38.000 0.056 0.000 1.057 109 I HN 0.270 nan 8.210 nan 0.000 0.413 110 R N 0.640 121.065 120.500 -0.124 0.000 2.115 110 R HA -0.190 4.150 4.340 -0.001 0.000 0.226 110 R C 2.349 178.504 176.300 -0.242 0.000 1.100 110 R CA 1.203 57.163 56.100 -0.233 0.000 0.980 110 R CB -0.131 30.159 30.300 -0.017 0.000 0.875 110 R HN 0.389 nan 8.270 nan 0.000 0.445 111 Q N 0.166 119.877 119.800 -0.149 0.000 2.030 111 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 111 Q C 1.929 177.838 176.000 -0.152 0.000 0.986 111 Q CA 2.126 57.855 55.803 -0.123 0.000 0.843 111 Q CB 0.030 28.720 28.738 -0.081 0.000 0.904 111 Q HN 0.259 nan 8.270 nan 0.000 0.420 112 V N 1.141 120.951 119.914 -0.172 0.000 2.332 112 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 112 V C 2.412 178.365 176.094 -0.235 0.000 1.055 112 V CA 1.831 64.028 62.300 -0.173 0.000 1.038 112 V CB -1.146 30.573 31.823 -0.174 0.000 0.651 112 V HN 0.537 nan 8.190 nan 0.000 0.450 113 A N 0.137 122.723 122.820 -0.390 0.000 1.858 113 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 113 A C 1.985 179.378 177.584 -0.318 0.000 1.190 113 A CA 2.169 53.900 52.037 -0.511 0.000 0.617 113 A CB -0.705 17.557 19.000 -1.229 0.000 0.827 113 A HN 0.545 nan 8.150 nan 0.000 0.443 114 D N 0.099 120.335 120.400 -0.273 0.000 2.097 114 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 114 D C 1.687 177.908 176.300 -0.132 0.000 0.989 114 D CA 1.389 55.292 54.000 -0.161 0.000 0.827 114 D CB -0.560 40.167 40.800 -0.122 0.000 0.966 114 D HN 0.368 nan 8.370 nan 0.000 0.456 115 N N 0.561 119.182 118.700 -0.133 0.000 2.094 115 N HA -0.129 4.610 4.740 -0.001 0.000 0.191 115 N C 1.730 177.161 175.510 -0.132 0.000 1.023 115 N CA 0.328 53.300 53.050 -0.130 0.000 0.857 115 N CB -0.394 38.052 38.487 -0.069 0.000 1.013 115 N HN 0.176 nan 8.380 nan 0.000 0.426 116 L N 0.564 121.722 121.223 -0.110 0.000 2.044 116 L HA -0.004 4.336 4.340 -0.001 0.000 0.205 116 L C 1.943 178.770 176.870 -0.071 0.000 1.075 116 L CA 1.561 56.351 54.840 -0.082 0.000 0.747 116 L CB -1.127 40.881 42.059 -0.085 0.000 0.903 116 L HN 0.127 nan 8.230 nan 0.000 0.435 117 A N 0.523 123.297 122.820 -0.077 0.000 1.917 117 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 117 A C 1.863 179.420 177.584 -0.044 0.000 1.182 117 A CA 1.876 53.883 52.037 -0.050 0.000 0.633 117 A CB -0.734 18.238 19.000 -0.047 0.000 0.819 117 A HN 0.793 nan 8.150 nan 0.000 0.448 118 Q N -1.059 118.703 119.800 -0.064 0.000 2.239 118 Q HA 0.360 4.700 4.340 -0.001 0.000 0.219 118 Q C 0.132 176.095 176.000 -0.063 0.000 0.901 118 Q CA -0.099 55.668 55.803 -0.060 0.000 0.949 118 Q CB -0.053 28.643 28.738 -0.070 0.000 1.038 118 Q HN 0.554 nan 8.270 nan 0.000 0.458 119 R N -0.390 120.080 120.500 -0.050 0.000 2.734 119 R HA 0.266 4.606 4.340 -0.001 0.000 0.271 119 R C -1.398 174.901 176.300 -0.002 0.000 1.021 119 R CA -0.648 55.439 56.100 -0.021 0.000 0.893 119 R CB 1.626 31.906 30.300 -0.032 0.000 1.244 119 R HN 0.068 nan 8.270 nan 0.000 0.464 120 Q N 1.250 121.061 119.800 0.018 0.000 2.842 120 Q HA 0.369 4.709 4.340 -0.001 0.000 0.323 120 Q C -1.331 174.674 176.000 0.009 0.000 1.111 120 Q CA -0.233 55.576 55.803 0.010 0.000 1.047 120 Q CB 1.603 30.349 28.738 0.014 0.000 1.280 120 Q HN 0.227 nan 8.270 nan 0.000 0.475 121 V N -0.662 119.254 119.914 0.002 0.000 3.019 121 V HA 0.609 4.729 4.120 -0.001 0.000 0.317 121 V C 1.131 177.128 176.094 -0.162 0.000 1.094 121 V CA -0.061 62.239 62.300 -0.001 0.000 1.000 121 V CB 1.906 33.821 31.823 0.152 0.000 1.060 121 V HN 0.638 nan 8.190 nan 0.000 0.443 122 G N 2.571 111.216 108.800 -0.259 0.000 2.421 122 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.216 122 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.216 122 G C 0.372 174.807 174.900 -0.775 0.000 1.171 122 G CA 0.915 45.467 45.100 -0.913 0.000 0.775 122 G HN 0.512 nan 8.290 nan 0.000 0.543 123 M N -0.507 118.959 119.600 -0.224 0.000 2.365 123 M HA 0.600 5.080 4.480 -0.001 0.000 0.287 123 M C -1.651 174.704 176.300 0.091 0.000 1.154 123 M CA -0.521 54.772 55.300 -0.012 0.000 0.941 123 M CB 2.460 35.128 32.600 0.113 0.000 1.704 123 M HN 0.163 nan 8.290 nan 0.000 0.479 124 A N 2.113 124.969 122.820 0.061 0.000 2.355 124 A HA 0.949 5.269 4.320 -0.001 0.000 0.324 124 A C -0.626 176.992 177.584 0.057 0.000 1.117 124 A CA -0.425 51.662 52.037 0.083 0.000 0.785 124 A CB 2.032 21.047 19.000 0.025 0.000 1.254 124 A HN 0.802 nan 8.150 nan 0.000 0.453 125 T N -0.234 114.353 114.554 0.055 0.000 2.626 125 T HA 0.644 4.994 4.350 -0.001 0.000 0.299 125 T C -2.032 172.652 174.700 -0.027 0.000 1.181 125 T CA -0.204 61.883 62.100 -0.022 0.000 1.053 125 T CB 0.761 69.677 68.868 0.080 0.000 1.566 125 T HN 0.773 nan 8.240 nan 0.000 0.486 126 L N 0.777 121.969 121.223 -0.051 0.000 2.424 126 L HA 0.964 5.303 4.340 -0.001 0.000 0.258 126 L C -0.807 176.043 176.870 -0.033 0.000 0.995 126 L CA -0.408 54.391 54.840 -0.069 0.000 0.821 126 L CB 1.795 43.779 42.059 -0.124 0.000 1.383 126 L HN 0.977 nan 8.230 nan 0.000 0.410 127 A N 1.510 124.309 122.820 -0.035 0.000 2.527 127 A HA 0.953 5.273 4.320 -0.001 0.000 0.293 127 A C -1.457 176.098 177.584 -0.048 0.000 1.117 127 A CA -0.228 51.797 52.037 -0.019 0.000 0.723 127 A CB 2.027 21.031 19.000 0.008 0.000 1.313 127 A HN 1.139 nan 8.150 nan 0.000 0.411 128 V N -2.185 117.701 119.914 -0.048 0.000 2.925 128 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 128 V C -3.085 172.963 176.094 -0.078 0.000 1.104 128 V CA -2.447 59.815 62.300 -0.063 0.000 0.954 128 V CB 1.843 33.622 31.823 -0.072 0.000 1.022 128 V HN 0.728 nan 8.190 nan 0.000 0.427 129 P HA 0.394 nan 4.420 nan 0.000 0.271 129 P C -0.509 176.613 177.300 -0.298 0.000 1.218 129 P CA 0.066 63.079 63.100 -0.144 0.000 0.780 129 P CB 0.829 32.460 31.700 -0.115 0.000 0.901 130 I N 2.965 123.432 120.570 -0.171 0.000 2.385 130 I HA 0.181 4.351 4.170 -0.001 0.000 0.294 130 I C 1.395 177.428 176.117 -0.141 0.000 0.988 130 I CA -0.375 60.827 61.300 -0.163 0.000 1.265 130 I CB 0.815 38.803 38.000 -0.020 0.000 1.388 130 I HN 0.506 nan 8.210 nan 0.000 0.480 131 H N 2.928 122.023 119.070 0.042 0.000 2.681 131 H HA 0.206 4.762 4.556 -0.000 0.000 0.268 131 H C -0.115 175.232 175.328 0.032 0.000 0.967 131 H CA -0.256 55.816 56.048 0.041 0.000 1.233 131 H CB 0.521 30.299 29.762 0.026 0.000 1.445 131 H HN 0.493 nan 8.280 nan 0.000 0.494 132 N N 0.764 119.534 118.700 0.116 0.000 2.473 132 N HA 0.214 4.953 4.740 -0.001 0.000 0.291 132 N C 0.550 176.081 175.510 0.035 0.000 1.083 132 N CA 0.236 53.327 53.050 0.068 0.000 0.951 132 N CB 1.924 40.438 38.487 0.046 0.000 1.164 132 N HN 0.187 nan 8.380 nan 0.000 0.480 133 A N 1.317 124.166 122.820 0.047 0.000 2.015 133 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 133 A C 1.964 179.601 177.584 0.088 0.000 1.163 133 A CA 1.261 53.344 52.037 0.077 0.000 0.646 133 A CB -0.319 18.708 19.000 0.045 0.000 0.806 133 A HN 0.742 nan 8.150 nan 0.000 0.448 134 E N 0.048 120.263 120.200 0.026 0.000 2.051 134 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 134 E C 1.976 178.601 176.600 0.041 0.000 0.991 134 E CA 1.616 58.029 56.400 0.022 0.000 0.799 134 E CB -0.164 29.538 29.700 0.002 0.000 0.748 134 E HN 0.723 nan 8.360 nan 0.000 0.449 135 E N -0.704 119.505 120.200 0.014 0.000 2.072 135 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 135 E C 1.932 178.496 176.600 -0.059 0.000 0.985 135 E CA 0.846 57.239 56.400 -0.012 0.000 0.801 135 E CB -0.168 29.521 29.700 -0.017 0.000 0.750 135 E HN 0.313 nan 8.360 nan 0.000 0.452 136 A N 0.144 122.888 122.820 -0.127 0.000 1.940 136 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 136 A C 1.630 178.991 177.584 -0.372 0.000 1.176 136 A CA 1.158 52.965 52.037 -0.384 0.000 0.631 136 A CB -0.610 17.962 19.000 -0.712 0.000 0.814 136 A HN 0.355 nan 8.150 nan 0.000 0.446 137 F N -0.472 119.350 119.950 -0.213 0.000 2.693 137 F HA 0.187 4.714 4.527 -0.001 0.000 0.303 137 F C 0.780 176.535 175.800 -0.076 0.000 1.097 137 F CA -0.313 57.598 58.000 -0.148 0.000 1.330 137 F CB 0.156 39.053 39.000 -0.172 0.000 1.067 137 F HN 0.105 nan 8.300 nan 0.000 0.565 138 N N 1.797 120.528 118.700 0.052 0.000 2.406 138 N HA 0.128 4.868 4.740 -0.001 0.000 0.251 138 N C -1.971 173.554 175.510 0.024 0.000 1.069 138 N CA -2.302 50.771 53.050 0.039 0.000 0.947 138 N CB 1.189 39.690 38.487 0.023 0.000 1.111 138 N HN -0.127 nan 8.380 nan 0.000 0.497 139 P HA -0.050 nan 4.420 nan 0.000 0.226 139 P C -0.076 177.245 177.300 0.034 0.000 1.146 139 P CA 1.230 64.352 63.100 0.036 0.000 0.773 139 P CB 0.183 31.908 31.700 0.041 0.000 0.772 140 N N -1.008 117.709 118.700 0.029 0.000 2.336 140 N HA 0.163 4.903 4.740 -0.001 0.000 0.189 140 N C 0.161 175.688 175.510 0.028 0.000 1.113 140 N CA -0.211 52.855 53.050 0.028 0.000 0.858 140 N CB 0.128 38.628 38.487 0.021 0.000 0.970 140 N HN 0.040 nan 8.380 nan 0.000 0.471 141 A N 0.969 123.804 122.820 0.026 0.000 2.256 141 A HA 0.427 4.747 4.320 -0.001 0.000 0.317 141 A C -0.210 177.404 177.584 0.050 0.000 1.318 141 A CA -0.499 51.554 52.037 0.027 0.000 0.894 141 A CB 0.553 19.556 19.000 0.005 0.000 1.165 141 A HN -0.031 nan 8.150 nan 0.000 0.525 142 V N 3.693 123.660 119.914 0.088 0.000 2.455 142 V HA 0.162 4.281 4.120 -0.001 0.000 0.273 142 V C 0.276 176.461 176.094 0.153 0.000 1.045 142 V CA -0.139 62.242 62.300 0.135 0.000 0.976 142 V CB 0.573 32.522 31.823 0.210 0.000 0.993 142 V HN 0.833 nan 8.190 nan 0.000 0.475 143 K N 3.328 123.799 120.400 0.118 0.000 2.098 143 K HA 0.713 5.033 4.320 -0.001 0.000 0.261 143 K C -0.675 175.955 176.600 0.051 0.000 0.987 143 K CA -0.346 56.005 56.287 0.108 0.000 0.916 143 K CB 1.817 34.396 32.500 0.133 0.000 1.039 143 K HN 0.435 nan 8.250 nan 0.000 0.455 144 V N 2.086 121.983 119.914 -0.029 0.000 2.808 144 V HA 0.632 4.751 4.120 -0.001 0.000 0.308 144 V C -1.643 174.346 176.094 -0.174 0.000 1.099 144 V CA -0.838 61.307 62.300 -0.258 0.000 0.920 144 V CB 2.086 33.618 31.823 -0.486 0.000 1.014 144 V HN 0.487 nan 8.190 nan 0.000 0.425 145 V N 7.489 127.295 119.914 -0.180 0.000 2.555 145 V HA 0.729 4.849 4.120 -0.001 0.000 0.302 145 V C -0.992 175.023 176.094 -0.132 0.000 1.038 145 V CA -0.393 61.838 62.300 -0.114 0.000 0.887 145 V CB 1.702 33.499 31.823 -0.043 0.000 0.991 145 V HN 0.861 nan 8.190 nan 0.000 0.434 146 L N 4.502 125.660 121.223 -0.109 0.000 2.313 146 L HA 0.685 5.024 4.340 -0.001 0.000 0.268 146 L C -0.396 176.452 176.870 -0.036 0.000 1.010 146 L CA -0.975 53.811 54.840 -0.090 0.000 0.814 146 L CB 1.838 43.822 42.059 -0.126 0.000 1.304 146 L HN 0.866 nan 8.230 nan 0.000 0.441 147 D N 0.386 120.791 120.400 0.008 0.000 2.506 147 D HA 0.317 4.956 4.640 -0.001 0.000 0.272 147 D C 0.829 177.148 176.300 0.032 0.000 1.214 147 D CA -0.230 53.793 54.000 0.039 0.000 1.067 147 D CB 1.098 41.953 40.800 0.091 0.000 1.117 147 D HN 0.525 nan 8.370 nan 0.000 0.578 148 A N -0.344 122.502 122.820 0.043 0.000 1.978 148 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 148 A C 1.744 179.352 177.584 0.040 0.000 1.170 148 A CA 1.474 53.530 52.037 0.031 0.000 0.636 148 A CB -0.809 18.211 19.000 0.033 0.000 0.810 148 A HN 0.690 nan 8.150 nan 0.000 0.448 149 E N -1.694 118.563 120.200 0.094 0.000 2.489 149 E HA 0.297 4.646 4.350 -0.001 0.000 0.193 149 E C 0.991 177.566 176.600 -0.042 0.000 1.057 149 E CA 0.240 56.694 56.400 0.089 0.000 0.866 149 E CB -0.040 29.808 29.700 0.247 0.000 0.916 149 E HN 0.735 nan 8.360 nan 0.000 0.500 150 G N 0.875 109.623 108.800 -0.085 0.000 2.141 150 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 150 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 150 G C -0.290 174.350 174.900 -0.433 0.000 0.982 150 G CA -0.237 44.695 45.100 -0.281 0.000 0.662 150 G HN 0.220 nan 8.290 nan 0.000 0.527 151 Y N 0.888 121.168 120.300 -0.033 0.000 2.309 151 Y HA 0.548 5.098 4.550 -0.000 0.000 0.327 151 Y C 1.069 176.933 175.900 -0.060 0.000 1.172 151 Y CA -0.032 58.066 58.100 -0.003 0.000 1.280 151 Y CB 1.029 39.536 38.460 0.078 0.000 1.234 151 Y HN 0.461 nan 8.280 nan 0.000 0.512 152 A N 3.513 126.382 122.820 0.081 0.000 2.488 152 A HA 0.186 4.506 4.320 -0.001 0.000 0.249 152 A C 0.722 178.318 177.584 0.019 0.000 1.083 152 A CA -0.331 51.640 52.037 -0.110 0.000 0.768 152 A CB 0.156 18.972 19.000 -0.305 0.000 1.017 152 A HN 0.825 nan 8.150 nan 0.000 0.496 153 L N 1.598 122.813 121.223 -0.014 0.000 2.095 153 L HA 0.177 4.517 4.340 -0.001 0.000 0.204 153 L C 0.318 177.301 176.870 0.187 0.000 1.080 153 L CA 1.784 56.670 54.840 0.077 0.000 0.759 153 L CB -0.923 41.169 42.059 0.055 0.000 0.914 153 L HN 0.760 nan 8.230 nan 0.000 0.439 154 Y N -2.257 117.988 120.300 -0.090 0.000 2.573 154 Y HA 0.423 4.973 4.550 -0.001 0.000 0.328 154 Y C -1.470 174.338 175.900 -0.155 0.000 1.170 154 Y CA -1.994 56.106 58.100 0.000 0.000 1.078 154 Y CB 0.973 39.462 38.460 0.048 0.000 1.341 154 Y HN -0.146 nan 8.280 nan 0.000 0.459 155 F N 2.742 122.342 119.950 -0.585 0.000 2.508 155 F HA 0.754 5.281 4.527 -0.001 0.000 0.325 155 F C 0.128 175.501 175.800 -0.712 0.000 1.090 155 F CA -0.656 57.069 58.000 -0.458 0.000 0.945 155 F CB 2.316 41.120 39.000 -0.327 0.000 1.156 155 F HN 0.379 nan 8.300 nan 0.000 0.463 156 S N 1.143 116.770 115.700 -0.121 0.000 2.543 156 S HA 0.372 4.842 4.470 -0.001 0.000 0.274 156 S C 0.208 174.840 174.600 0.054 0.000 1.149 156 S CA -0.829 57.340 58.200 -0.052 0.000 0.866 156 S CB 1.415 64.680 63.200 0.108 0.000 1.111 156 S HN 0.730 nan 8.310 nan 0.000 0.457 157 R N 1.150 121.688 120.500 0.063 0.000 2.236 157 R HA 0.195 4.535 4.340 -0.001 0.000 0.208 157 R C 1.116 177.452 176.300 0.060 0.000 1.036 157 R CA 0.804 56.940 56.100 0.061 0.000 1.001 157 R CB -0.270 30.063 30.300 0.056 0.000 0.896 157 R HN 0.600 nan 8.270 nan 0.000 0.464 158 A N 1.013 123.888 122.820 0.092 0.000 2.346 158 A HA 0.140 4.459 4.320 -0.001 0.000 0.252 158 A C 0.127 177.756 177.584 0.076 0.000 1.089 158 A CA -0.044 52.049 52.037 0.093 0.000 0.797 158 A CB 0.329 19.414 19.000 0.141 0.000 1.047 158 A HN 0.090 nan 8.150 nan 0.000 0.494 159 T N 2.086 116.658 114.554 0.031 0.000 3.455 159 T HA 0.412 4.762 4.350 -0.001 0.000 0.286 159 T C 0.177 175.058 174.700 0.302 0.000 1.157 159 T CA 0.400 62.467 62.100 -0.055 0.000 1.090 159 T CB -1.525 66.964 68.868 -0.633 0.000 1.112 159 T HN 0.493 nan 8.240 nan 0.000 0.779 160 I N 0.509 121.277 120.570 0.331 0.000 2.493 160 I HA 0.715 4.884 4.170 -0.001 0.000 0.298 160 I C -2.677 173.596 176.117 0.259 0.000 0.998 160 I CA -3.319 58.177 61.300 0.325 0.000 1.137 160 I CB 2.012 40.159 38.000 0.246 0.000 1.310 160 I HN 0.064 nan 8.210 nan 0.000 0.445 161 P HA 0.007 nan 4.420 nan 0.000 0.278 161 P C -1.043 176.358 177.300 0.169 0.000 1.238 161 P CA -0.219 62.916 63.100 0.057 0.000 0.794 161 P CB 0.722 32.365 31.700 -0.095 0.000 0.955 162 W N 3.794 125.164 121.300 0.116 0.000 2.368 162 W HA 0.052 4.712 4.660 -0.000 0.000 0.316 162 W C -0.349 176.195 176.519 0.042 0.000 1.375 162 W CA 0.401 57.889 57.345 0.237 0.000 1.261 162 W CB 0.367 29.960 29.460 0.222 0.000 1.298 162 W HN 0.357 nan 8.180 nan 0.000 0.539 163 D N 6.367 126.426 120.400 -0.569 0.000 2.508 163 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 163 D C 1.708 177.614 176.300 -0.657 0.000 1.171 163 D CA 0.126 53.697 54.000 -0.715 0.000 1.006 163 D CB 0.327 40.530 40.800 -0.996 0.000 1.073 163 D HN 0.418 nan 8.370 nan 0.000 0.513 164 R N 2.309 122.777 120.500 -0.053 0.000 2.112 164 R HA -0.206 4.134 4.340 -0.001 0.000 0.242 164 R C 0.481 176.838 176.300 0.095 0.000 1.137 164 R CA 1.758 58.013 56.100 0.258 0.000 0.944 164 R CB 0.130 30.597 30.300 0.277 0.000 0.857 164 R HN 0.316 nan 8.270 nan 0.000 0.435 165 D N -0.798 119.594 120.400 -0.014 0.000 2.183 165 D HA -0.114 4.526 4.640 -0.001 0.000 0.203 165 D C 1.981 178.254 176.300 -0.045 0.000 0.969 165 D CA 0.913 54.908 54.000 -0.008 0.000 0.842 165 D CB -0.149 40.640 40.800 -0.020 0.000 0.957 165 D HN 0.289 nan 8.370 nan 0.000 0.484 166 R N -0.207 120.187 120.500 -0.176 0.000 2.062 166 R HA -0.067 4.272 4.340 -0.001 0.000 0.226 166 R C 1.434 177.711 176.300 -0.039 0.000 1.125 166 R CA 0.887 56.880 56.100 -0.179 0.000 0.966 166 R CB -0.252 29.846 30.300 -0.336 0.000 0.861 166 R HN 0.056 nan 8.270 nan 0.000 0.433 167 F N 1.005 120.898 119.950 -0.094 0.000 2.699 167 F HA 0.188 4.715 4.527 -0.001 0.000 0.298 167 F C 2.177 178.049 175.800 0.119 0.000 1.154 167 F CA 0.161 58.118 58.000 -0.072 0.000 1.457 167 F CB -0.768 37.967 39.000 -0.441 0.000 1.106 167 F HN 0.175 nan 8.300 nan 0.000 0.585 168 A N 0.532 123.515 122.820 0.273 0.000 1.898 168 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 168 A C 2.280 179.957 177.584 0.155 0.000 1.181 168 A CA 1.964 54.133 52.037 0.221 0.000 0.620 168 A CB -0.999 18.098 19.000 0.162 0.000 0.819 168 A HN 0.360 nan 8.150 nan 0.000 0.442 169 E N -0.797 119.474 120.200 0.119 0.000 2.076 169 E HA 0.376 4.725 4.350 -0.001 0.000 0.190 169 E C 1.054 177.704 176.600 0.082 0.000 0.979 169 E CA 1.223 57.673 56.400 0.083 0.000 0.807 169 E CB -0.509 29.224 29.700 0.056 0.000 0.761 169 E HN 1.323 nan 8.360 nan 0.000 0.454 170 G N -3.545 105.321 108.800 0.110 0.000 2.601 170 G HA2 0.548 4.507 3.960 -0.001 0.000 0.291 170 G HA3 0.548 4.507 3.960 -0.001 0.000 0.291 170 G C 0.224 175.182 174.900 0.097 0.000 1.456 170 G CA 0.021 45.165 45.100 0.075 0.000 0.804 170 G HN 1.082 nan 8.290 nan 0.000 0.499 171 L N -0.925 120.250 121.223 -0.080 0.000 2.607 171 L HA 0.737 5.077 4.340 -0.001 0.000 0.228 171 L C 2.304 178.979 176.870 -0.326 0.000 1.123 171 L CA 1.922 56.545 54.840 -0.361 0.000 0.890 171 L CB -1.599 40.022 42.059 -0.729 0.000 1.103 171 L HN 1.125 nan 8.230 nan 0.000 0.468 172 E N 0.454 120.576 120.200 -0.130 0.000 2.204 172 E HA 0.043 4.392 4.350 -0.001 0.000 0.195 172 E C 1.396 177.977 176.600 -0.033 0.000 0.990 172 E CA 1.649 57.992 56.400 -0.095 0.000 0.821 172 E CB -0.558 29.115 29.700 -0.045 0.000 0.750 172 E HN 1.058 nan 8.360 nan 0.000 0.477 173 T N -5.036 109.551 114.554 0.055 0.000 2.838 173 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 173 T C -0.804 174.030 174.700 0.223 0.000 1.113 173 T CA -0.212 61.950 62.100 0.103 0.000 1.008 173 T CB 1.948 70.858 68.868 0.070 0.000 1.259 173 T HN 0.425 nan 8.240 nan 0.000 0.520 174 V N 0.196 120.221 119.914 0.186 0.000 2.969 174 V HA 0.700 4.820 4.120 -0.001 0.000 0.304 174 V C 0.840 177.045 176.094 0.185 0.000 1.192 174 V CA -0.203 62.250 62.300 0.255 0.000 0.962 174 V CB 2.044 34.019 31.823 0.254 0.000 1.045 174 V HN 1.405 nan 8.190 nan 0.000 0.428 175 G N 1.450 110.354 108.800 0.172 0.000 2.489 175 G HA2 0.420 4.380 3.960 -0.001 0.000 0.271 175 G HA3 0.420 4.380 3.960 -0.001 0.000 0.271 175 G C 0.520 175.507 174.900 0.145 0.000 1.427 175 G CA 0.562 45.721 45.100 0.097 0.000 1.057 175 G HN 0.966 nan 8.290 nan 0.000 0.532 176 D N -0.845 119.604 120.400 0.081 0.000 2.388 176 D HA 0.092 4.732 4.640 -0.001 0.000 0.221 176 D C 1.389 177.721 176.300 0.054 0.000 1.133 176 D CA 0.505 54.565 54.000 0.099 0.000 0.831 176 D CB -0.381 40.462 40.800 0.071 0.000 0.962 176 D HN 0.478 nan 8.370 nan 0.000 0.502 177 N N -0.661 118.031 118.700 -0.013 0.000 2.236 177 N HA 0.101 4.841 4.740 -0.001 0.000 0.196 177 N C -0.350 175.047 175.510 -0.187 0.000 1.114 177 N CA -0.361 52.608 53.050 -0.135 0.000 0.859 177 N CB 0.128 38.469 38.487 -0.243 0.000 0.982 177 N HN 0.269 nan 8.380 nan 0.000 0.493 178 F N 1.555 121.491 119.950 -0.022 0.000 2.443 178 F HA 0.386 4.912 4.527 -0.001 0.000 0.353 178 F C 0.628 176.399 175.800 -0.047 0.000 1.101 178 F CA -0.392 57.592 58.000 -0.028 0.000 1.226 178 F CB 1.013 40.005 39.000 -0.013 0.000 1.140 178 F HN -0.182 nan 8.300 nan 0.000 0.557 179 L N 3.815 125.116 121.223 0.131 0.000 2.346 179 L HA 0.548 4.887 4.340 -0.001 0.000 0.276 179 L C -0.245 176.666 176.870 0.069 0.000 1.006 179 L CA -0.875 53.995 54.840 0.050 0.000 0.817 179 L CB 2.054 44.107 42.059 -0.011 0.000 1.272 179 L HN 0.541 nan 8.230 nan 0.000 0.421 180 R N 2.395 122.918 120.500 0.039 0.000 2.338 180 R HA 0.286 4.625 4.340 -0.001 0.000 0.317 180 R C -0.490 175.857 176.300 0.078 0.000 0.968 180 R CA -0.587 55.545 56.100 0.053 0.000 0.849 180 R CB 0.896 31.199 30.300 0.004 0.000 1.128 180 R HN 0.646 nan 8.270 nan 0.000 0.448 181 H N 4.758 123.853 119.070 0.042 0.000 2.764 181 H HA 0.117 4.673 4.556 -0.000 0.000 0.341 181 H C -1.048 174.280 175.328 0.000 0.000 1.072 181 H CA -0.213 55.874 56.048 0.065 0.000 1.444 181 H CB 0.962 30.861 29.762 0.229 0.000 1.458 181 H HN 0.290 nan 8.280 nan 0.000 0.572 182 L N 3.771 124.622 121.223 -0.619 0.000 2.317 182 L HA 0.249 4.589 4.340 -0.001 0.000 0.281 182 L C 1.034 177.397 176.870 -0.845 0.000 1.024 182 L CA -0.035 54.485 54.840 -0.535 0.000 0.810 182 L CB 1.790 43.667 42.059 -0.303 0.000 1.240 182 L HN 0.853 nan 8.230 nan 0.000 0.427 183 G N 5.049 113.539 108.800 -0.517 0.000 3.401 183 G HA2 0.311 4.271 3.960 -0.001 0.000 0.251 183 G HA3 0.311 4.271 3.960 -0.001 0.000 0.251 183 G C -0.214 174.479 174.900 -0.344 0.000 0.960 183 G CA 0.100 44.948 45.100 -0.420 0.000 1.900 183 G HN 0.505 nan 8.290 nan 0.000 0.645 184 I N -0.316 119.933 120.570 -0.534 0.000 2.608 184 I HA 0.747 4.917 4.170 -0.001 0.000 0.295 184 I C -1.519 174.287 176.117 -0.518 0.000 1.049 184 I CA -1.459 59.643 61.300 -0.331 0.000 1.063 184 I CB 2.075 39.947 38.000 -0.213 0.000 1.248 184 I HN 0.170 nan 8.210 nan 0.000 0.424 185 Y N 4.074 124.270 120.300 -0.173 0.000 2.534 185 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 185 Y C 0.209 175.772 175.900 -0.561 0.000 1.031 185 Y CA -0.859 57.049 58.100 -0.320 0.000 1.022 185 Y CB 2.382 40.629 38.460 -0.354 0.000 1.292 185 Y HN 0.560 nan 8.280 nan 0.000 0.459 186 G N 1.646 110.209 108.800 -0.395 0.000 2.513 186 G HA2 0.673 4.632 3.960 -0.001 0.000 0.317 186 G HA3 0.673 4.632 3.960 -0.001 0.000 0.317 186 G C -2.013 172.639 174.900 -0.413 0.000 1.277 186 G CA -0.602 44.245 45.100 -0.422 0.000 0.955 186 G HN 0.497 nan 8.290 nan 0.000 0.484 187 Y N -1.026 119.273 120.300 -0.003 0.000 2.788 187 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 187 Y C -0.259 175.643 175.900 0.002 0.000 1.287 187 Y CA -2.081 55.995 58.100 -0.038 0.000 1.068 187 Y CB 0.660 39.112 38.460 -0.013 0.000 1.340 187 Y HN 0.545 nan 8.280 nan 0.000 0.449 188 R N 0.148 120.795 120.500 0.244 0.000 2.457 188 R HA 0.684 5.024 4.340 -0.001 0.000 0.284 188 R C 0.808 177.215 176.300 0.180 0.000 1.024 188 R CA -0.114 56.090 56.100 0.174 0.000 1.025 188 R CB 1.638 32.012 30.300 0.123 0.000 1.063 188 R HN 0.969 nan 8.270 nan 0.000 0.493 189 A N 2.400 125.297 122.820 0.130 0.000 1.883 189 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 189 A C 2.128 179.762 177.584 0.084 0.000 1.186 189 A CA 2.041 54.147 52.037 0.114 0.000 0.624 189 A CB -1.164 17.925 19.000 0.148 0.000 0.822 189 A HN 0.935 nan 8.150 nan 0.000 0.444 190 G N -1.483 107.378 108.800 0.102 0.000 2.442 190 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 190 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 190 G C 1.465 176.410 174.900 0.075 0.000 1.141 190 G CA 1.232 46.382 45.100 0.085 0.000 0.763 190 G HN 0.539 nan 8.290 nan 0.000 0.554 191 F N 0.669 120.591 119.950 -0.048 0.000 2.128 191 F HA 0.123 4.650 4.527 -0.001 0.000 0.295 191 F C 2.235 177.885 175.800 -0.249 0.000 1.100 191 F CA 0.818 58.755 58.000 -0.104 0.000 1.260 191 F CB -0.154 38.802 39.000 -0.073 0.000 1.009 191 F HN 0.090 nan 8.300 nan 0.000 0.476 192 I N 1.672 122.098 120.570 -0.239 0.000 2.286 192 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 192 I C 2.634 178.527 176.117 -0.372 0.000 1.115 192 I CA 1.473 62.489 61.300 -0.473 0.000 1.392 192 I CB -0.713 36.988 38.000 -0.498 0.000 1.065 192 I HN 0.252 nan 8.210 nan 0.000 0.418 193 R N 0.244 120.601 120.500 -0.238 0.000 2.307 193 R HA -0.033 4.306 4.340 -0.001 0.000 0.199 193 R C 1.886 178.045 176.300 -0.234 0.000 1.000 193 R CA 0.817 56.807 56.100 -0.184 0.000 1.023 193 R CB -0.219 30.030 30.300 -0.084 0.000 0.908 193 R HN 0.306 nan 8.270 nan 0.000 0.473 194 R N -0.674 119.617 120.500 -0.348 0.000 2.123 194 R HA 0.007 4.347 4.340 -0.001 0.000 0.209 194 R C 1.888 177.674 176.300 -0.858 0.000 1.078 194 R CA 0.831 56.690 56.100 -0.401 0.000 1.028 194 R CB -0.485 29.671 30.300 -0.241 0.000 0.939 194 R HN 0.154 nan 8.270 nan 0.000 0.463 195 Y N 2.012 121.461 120.300 -1.418 0.000 2.207 195 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 195 Y C 1.918 177.226 175.900 -0.987 0.000 1.156 195 Y CA 1.579 58.568 58.100 -1.852 0.000 1.182 195 Y CB -0.077 37.379 38.460 -1.673 0.000 0.979 195 Y HN -0.083 nan 8.280 nan 0.000 0.521 196 V N -1.613 117.959 119.914 -0.569 0.000 2.913 196 V HA -0.153 3.966 4.120 -0.001 0.000 0.260 196 V C 1.226 177.124 176.094 -0.328 0.000 1.098 196 V CA 2.014 64.076 62.300 -0.397 0.000 1.121 196 V CB -0.652 31.036 31.823 -0.226 0.000 0.714 196 V HN 0.391 nan 8.190 nan 0.000 0.487 197 N N -1.476 117.025 118.700 -0.331 0.000 2.280 197 N HA 0.094 4.834 4.740 -0.001 0.000 0.192 197 N C -0.058 175.447 175.510 -0.010 0.000 1.109 197 N CA -0.069 52.892 53.050 -0.149 0.000 0.855 197 N CB -0.044 38.389 38.487 -0.090 0.000 0.974 197 N HN 0.579 nan 8.380 nan 0.000 0.482 198 W N 2.171 123.310 121.300 -0.268 0.000 2.238 198 W HA 0.286 4.945 4.660 -0.001 0.000 0.321 198 W C 0.806 177.252 176.519 -0.121 0.000 1.293 198 W CA -0.756 56.428 57.345 -0.269 0.000 1.204 198 W CB 0.016 29.164 29.460 -0.521 0.000 1.167 198 W HN -0.112 nan 8.180 nan 0.000 0.553 199 Q N 3.257 123.196 119.800 0.231 0.000 2.315 199 Q HA 0.071 4.411 4.340 -0.001 0.000 0.289 199 Q C -1.781 174.377 176.000 0.264 0.000 1.044 199 Q CA -1.629 54.294 55.803 0.200 0.000 0.920 199 Q CB -0.386 28.457 28.738 0.175 0.000 1.214 199 Q HN 0.067 nan 8.270 nan 0.000 0.392 200 P HA -0.045 nan 4.420 nan 0.000 0.267 200 P C -0.378 176.917 177.300 -0.009 0.000 1.200 200 P CA 0.079 63.251 63.100 0.120 0.000 0.772 200 P CB 0.461 32.294 31.700 0.223 0.000 0.855 201 S N 2.864 118.438 115.700 -0.209 0.000 2.592 201 S HA 0.287 4.757 4.470 -0.001 0.000 0.271 201 S C -1.753 172.556 174.600 -0.485 0.000 1.326 201 S CA -0.969 56.733 58.200 -0.829 0.000 1.024 201 S CB 0.405 62.764 63.200 -1.402 0.000 0.921 201 S HN 0.234 nan 8.310 nan 0.000 0.527 202 P HA 0.008 nan 4.420 nan 0.000 0.222 202 P C 1.437 178.640 177.300 -0.161 0.000 1.147 202 P CA 0.643 63.565 63.100 -0.297 0.000 0.790 202 P CB -0.046 31.459 31.700 -0.325 0.000 0.780 203 L N -0.255 120.809 121.223 -0.264 0.000 2.042 203 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 203 L C 2.378 179.243 176.870 -0.008 0.000 1.076 203 L CA 1.746 56.550 54.840 -0.059 0.000 0.749 203 L CB -0.878 41.197 42.059 0.027 0.000 0.893 203 L HN 0.066 nan 8.230 nan 0.000 0.432 204 E N -0.604 119.566 120.200 -0.049 0.000 2.065 204 E HA -0.284 4.065 4.350 -0.001 0.000 0.201 204 E C 2.025 178.545 176.600 -0.133 0.000 1.016 204 E CA 2.021 58.357 56.400 -0.105 0.000 0.818 204 E CB -0.217 29.353 29.700 -0.218 0.000 0.749 204 E HN 0.611 nan 8.360 nan 0.000 0.453 205 H N -0.235 118.801 119.070 -0.056 0.000 2.428 205 H HA 0.005 4.561 4.556 -0.000 0.000 0.296 205 H C 1.968 177.286 175.328 -0.016 0.000 1.062 205 H CA 0.961 56.989 56.048 -0.033 0.000 1.350 205 H CB -0.075 29.662 29.762 -0.042 0.000 1.403 205 H HN 0.153 nan 8.280 nan 0.000 0.533 206 I N 0.346 120.973 120.570 0.095 0.000 2.193 206 I HA -0.159 4.011 4.170 -0.001 0.000 0.240 206 I C 1.862 178.015 176.117 0.060 0.000 1.084 206 I CA 1.293 62.634 61.300 0.067 0.000 1.365 206 I CB -0.051 37.984 38.000 0.058 0.000 1.064 206 I HN 0.229 nan 8.210 nan 0.000 0.410 207 E N 0.325 120.558 120.200 0.056 0.000 2.478 207 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 207 E C 0.413 177.025 176.600 0.020 0.000 1.045 207 E CA 0.077 56.506 56.400 0.049 0.000 0.868 207 E CB 0.325 30.056 29.700 0.052 0.000 0.885 207 E HN 0.303 nan 8.360 nan 0.000 0.505 208 M N 0.080 119.679 119.600 -0.002 0.000 2.249 208 M HA -0.219 4.260 4.480 -0.001 0.000 0.198 208 M C -0.949 175.337 176.300 -0.024 0.000 0.394 208 M CA 0.946 56.231 55.300 -0.026 0.000 0.427 208 M CB -2.027 30.573 32.600 0.001 0.000 1.307 208 M HN 0.019 nan 8.290 nan 0.000 0.924 209 L N -0.698 120.500 121.223 -0.041 0.000 2.457 209 L HA 0.296 4.635 4.340 -0.001 0.000 0.266 209 L C 1.338 178.173 176.870 -0.059 0.000 0.979 209 L CA -0.338 54.477 54.840 -0.042 0.000 0.857 209 L CB 1.758 43.784 42.059 -0.055 0.000 1.213 209 L HN 0.252 nan 8.230 nan 0.000 0.418 210 E N 2.139 122.311 120.200 -0.048 0.000 2.204 210 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 210 E C 1.568 178.183 176.600 0.026 0.000 0.990 210 E CA 1.235 57.617 56.400 -0.031 0.000 0.821 210 E CB 0.408 30.095 29.700 -0.022 0.000 0.750 210 E HN 0.742 nan 8.360 nan 0.000 0.477 211 Q N 0.438 120.208 119.800 -0.050 0.000 2.364 211 Q HA -0.142 4.198 4.340 -0.001 0.000 0.207 211 Q C 2.008 178.016 176.000 0.014 0.000 0.970 211 Q CA 0.738 56.498 55.803 -0.072 0.000 0.888 211 Q CB -0.396 28.161 28.738 -0.301 0.000 0.951 211 Q HN 0.404 nan 8.270 nan 0.000 0.469 212 L N 0.641 121.878 121.223 0.022 0.000 2.353 212 L HA -0.068 4.272 4.340 -0.001 0.000 0.220 212 L C 2.850 179.899 176.870 0.299 0.000 1.133 212 L CA 0.918 55.857 54.840 0.165 0.000 0.798 212 L CB -0.498 41.644 42.059 0.137 0.000 0.922 212 L HN 0.213 nan 8.230 nan 0.000 0.445 213 R N 0.171 120.853 120.500 0.303 0.000 2.103 213 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 213 R C 2.194 178.926 176.300 0.719 0.000 1.142 213 R CA 1.768 58.150 56.100 0.471 0.000 0.960 213 R CB -0.216 30.305 30.300 0.367 0.000 0.858 213 R HN 0.192 nan 8.270 nan 0.000 0.439 214 V N 1.381 121.704 119.914 0.682 0.000 2.287 214 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 214 V C 2.369 178.788 176.094 0.542 0.000 1.053 214 V CA 1.823 64.544 62.300 0.701 0.000 1.027 214 V CB -0.428 31.710 31.823 0.524 0.000 0.646 214 V HN 0.347 nan 8.190 nan 0.000 0.447 215 L N -1.058 120.432 121.223 0.445 0.000 2.072 215 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 215 L C 2.456 179.522 176.870 0.327 0.000 1.079 215 L CA 1.835 56.892 54.840 0.362 0.000 0.752 215 L CB -0.676 41.609 42.059 0.378 0.000 0.906 215 L HN 0.564 nan 8.230 nan 0.000 0.436 216 W N 1.049 122.442 121.300 0.156 0.000 2.321 216 W HA -0.282 4.378 4.660 -0.001 0.000 0.306 216 W C 1.635 178.066 176.519 -0.147 0.000 1.217 216 W CA 1.447 58.777 57.345 -0.025 0.000 1.257 216 W CB -0.369 29.018 29.460 -0.122 0.000 1.145 216 W HN 0.149 nan 8.180 nan 0.000 0.509 217 Y N 0.806 121.200 120.300 0.156 0.000 2.477 217 Y HA 0.210 4.760 4.550 -0.001 0.000 0.303 217 Y C 1.979 177.836 175.900 -0.072 0.000 1.202 217 Y CA 1.133 59.181 58.100 -0.086 0.000 1.282 217 Y CB -0.547 37.829 38.460 -0.141 0.000 1.071 217 Y HN 0.199 nan 8.280 nan 0.000 0.510 218 G N -0.441 108.408 108.800 0.081 0.000 2.148 218 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 218 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 218 G C 0.197 175.168 174.900 0.118 0.000 0.981 218 G CA 0.033 45.165 45.100 0.053 0.000 0.670 218 G HN 0.299 nan 8.290 nan 0.000 0.528 219 E N -0.092 120.245 120.200 0.229 0.000 2.292 219 E HA 0.574 4.923 4.350 -0.001 0.000 0.258 219 E C 0.273 176.995 176.600 0.203 0.000 1.115 219 E CA -0.403 56.142 56.400 0.242 0.000 0.929 219 E CB 0.948 30.903 29.700 0.425 0.000 1.161 219 E HN 0.359 nan 8.360 nan 0.000 0.453 220 K N 0.788 121.278 120.400 0.149 0.000 2.259 220 K HA 0.554 4.874 4.320 -0.001 0.000 0.252 220 K C -0.423 176.320 176.600 0.239 0.000 0.936 220 K CA -0.542 55.831 56.287 0.144 0.000 0.810 220 K CB 1.542 34.004 32.500 -0.063 0.000 1.143 220 K HN 0.321 nan 8.250 nan 0.000 0.427 221 I N 2.389 123.161 120.570 0.337 0.000 2.382 221 I HA 0.173 4.343 4.170 -0.001 0.000 0.286 221 I C -0.018 176.335 176.117 0.393 0.000 1.002 221 I CA -0.776 60.735 61.300 0.352 0.000 1.135 221 I CB 1.170 39.410 38.000 0.400 0.000 1.288 221 I HN 0.536 nan 8.210 nan 0.000 0.448 222 H N 6.500 125.703 119.070 0.221 0.000 2.548 222 H HA 0.485 5.040 4.556 -0.001 0.000 0.331 222 H C -1.404 173.912 175.328 -0.020 0.000 1.093 222 H CA -0.294 55.735 56.048 -0.032 0.000 1.367 222 H CB 1.750 31.390 29.762 -0.202 0.000 1.455 222 H HN 0.297 nan 8.280 nan 0.000 0.519 223 V N 4.354 123.844 119.914 -0.706 0.000 2.443 223 V HA 0.452 4.572 4.120 -0.001 0.000 0.293 223 V C 0.015 175.806 176.094 -0.506 0.000 1.021 223 V CA -0.790 61.281 62.300 -0.383 0.000 0.848 223 V CB 0.981 32.670 31.823 -0.224 0.000 0.998 223 V HN 0.905 nan 8.190 nan 0.000 0.424 224 A N 4.178 126.863 122.820 -0.225 0.000 2.306 224 A HA 0.833 5.153 4.320 -0.001 0.000 0.330 224 A C -0.382 177.149 177.584 -0.089 0.000 1.146 224 A CA -0.618 51.348 52.037 -0.120 0.000 0.827 224 A CB 1.512 20.509 19.000 -0.005 0.000 1.178 224 A HN 0.648 nan 8.150 nan 0.000 0.490 225 V N 2.233 122.104 119.914 -0.072 0.000 2.427 225 V HA 0.369 4.488 4.120 -0.001 0.000 0.268 225 V C 1.083 177.150 176.094 -0.046 0.000 1.046 225 V CA 0.087 62.354 62.300 -0.056 0.000 0.970 225 V CB 0.517 32.311 31.823 -0.047 0.000 1.001 225 V HN 1.125 nan 8.190 nan 0.000 0.476 226 A N 4.454 127.244 122.820 -0.050 0.000 2.573 226 A HA -0.020 4.300 4.320 -0.001 0.000 0.250 226 A C 1.409 178.972 177.584 -0.035 0.000 1.049 226 A CA 0.462 52.470 52.037 -0.048 0.000 0.767 226 A CB -0.061 18.906 19.000 -0.056 0.000 0.965 226 A HN 1.001 nan 8.150 nan 0.000 0.514 227 Q N 1.259 121.040 119.800 -0.033 0.000 2.197 227 Q HA -0.166 4.174 4.340 -0.001 0.000 0.207 227 Q C 0.446 176.435 176.000 -0.018 0.000 0.984 227 Q CA 1.948 57.737 55.803 -0.024 0.000 0.869 227 Q CB 0.120 28.843 28.738 -0.025 0.000 0.906 227 Q HN 0.838 nan 8.270 nan 0.000 0.426 228 E N -0.220 119.967 120.200 -0.021 0.000 2.260 228 E HA 0.265 4.615 4.350 -0.001 0.000 0.266 228 E C -1.506 175.082 176.600 -0.020 0.000 0.887 228 E CA -0.527 55.864 56.400 -0.016 0.000 0.777 228 E CB 1.941 31.632 29.700 -0.014 0.000 1.205 228 E HN -0.004 nan 8.360 nan 0.000 0.414 229 V N 6.605 126.512 119.914 -0.012 0.000 2.450 229 V HA 0.125 4.245 4.120 -0.001 0.000 0.281 229 V C -1.647 174.436 176.094 -0.018 0.000 1.019 229 V CA -0.680 61.611 62.300 -0.015 0.000 1.062 229 V CB -0.032 31.792 31.823 0.002 0.000 0.979 229 V HN 0.634 nan 8.190 nan 0.000 0.477 230 P HA 0.436 nan 4.420 nan 0.000 0.281 230 P C 0.091 177.375 177.300 -0.027 0.000 1.264 230 P CA -0.266 62.816 63.100 -0.030 0.000 0.824 230 P CB 1.183 32.859 31.700 -0.041 0.000 1.092 231 G N 0.052 108.836 108.800 -0.025 0.000 2.562 231 G HA2 0.394 4.353 3.960 -0.001 0.000 0.275 231 G HA3 0.394 4.353 3.960 -0.001 0.000 0.275 231 G C -0.341 174.542 174.900 -0.028 0.000 1.196 231 G CA -0.326 44.760 45.100 -0.023 0.000 0.908 231 G HN 0.488 nan 8.290 nan 0.000 0.524 232 T N -0.133 114.406 114.554 -0.025 0.000 2.856 232 T HA 0.431 4.781 4.350 -0.001 0.000 0.306 232 T C 1.065 175.749 174.700 -0.026 0.000 1.062 232 T CA 0.352 62.437 62.100 -0.026 0.000 1.083 232 T CB 1.108 69.964 68.868 -0.020 0.000 0.984 232 T HN 0.735 nan 8.240 nan 0.000 0.542 233 G N 0.346 109.130 108.800 -0.026 0.000 2.491 233 G HA2 0.377 4.337 3.960 -0.001 0.000 0.242 233 G HA3 0.377 4.337 3.960 -0.001 0.000 0.242 233 G C -0.182 174.707 174.900 -0.019 0.000 1.266 233 G CA -0.677 44.411 45.100 -0.021 0.000 0.844 233 G HN 0.668 nan 8.290 nan 0.000 0.571 234 V N 2.745 122.648 119.914 -0.019 0.000 2.370 234 V HA 0.117 4.237 4.120 -0.001 0.000 0.257 234 V C 0.045 176.128 176.094 -0.019 0.000 1.064 234 V CA 0.120 62.408 62.300 -0.021 0.000 0.975 234 V CB 0.848 32.657 31.823 -0.024 0.000 1.067 234 V HN 0.749 nan 8.190 nan 0.000 0.485 235 D N 1.873 122.263 120.400 -0.017 0.000 2.474 235 D HA 0.126 4.766 4.640 -0.001 0.000 0.213 235 D C 0.986 177.276 176.300 -0.016 0.000 1.120 235 D CA 0.528 54.519 54.000 -0.015 0.000 0.836 235 D CB 1.180 41.974 40.800 -0.009 0.000 1.019 235 D HN 0.699 nan 8.370 nan 0.000 0.507 236 T N -3.216 111.328 114.554 -0.017 0.000 2.883 236 T HA 0.416 4.766 4.350 -0.001 0.000 0.296 236 T C -2.474 172.215 174.700 -0.019 0.000 1.117 236 T CA -1.819 60.272 62.100 -0.017 0.000 1.006 236 T CB 2.641 71.502 68.868 -0.012 0.000 1.191 236 T HN -0.411 nan 8.240 nan 0.000 0.508 237 P HA -0.008 nan 4.420 nan 0.000 0.221 237 P C 1.002 178.292 177.300 -0.016 0.000 1.145 237 P CA 0.929 64.018 63.100 -0.018 0.000 0.795 237 P CB 0.136 31.827 31.700 -0.016 0.000 0.775 238 E N -0.475 119.716 120.200 -0.014 0.000 2.046 238 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 238 E C 1.697 178.287 176.600 -0.016 0.000 0.982 238 E CA 1.109 57.501 56.400 -0.013 0.000 0.800 238 E CB -0.916 28.778 29.700 -0.011 0.000 0.756 238 E HN 0.243 nan 8.360 nan 0.000 0.449 239 D N 0.071 120.461 120.400 -0.017 0.000 2.149 239 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 239 D C 1.886 178.171 176.300 -0.025 0.000 0.990 239 D CA 0.666 54.654 54.000 -0.020 0.000 0.839 239 D CB -0.233 40.555 40.800 -0.020 0.000 0.948 239 D HN 0.090 nan 8.370 nan 0.000 0.460 240 L N 1.073 122.282 121.223 -0.024 0.000 2.027 240 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 240 L C 2.088 178.943 176.870 -0.025 0.000 1.074 240 L CA 1.689 56.513 54.840 -0.026 0.000 0.745 240 L CB -0.524 41.520 42.059 -0.024 0.000 0.898 240 L HN -0.048 nan 8.230 nan 0.000 0.433 241 E N -0.591 119.596 120.200 -0.021 0.000 2.110 241 E HA -0.294 4.056 4.350 -0.001 0.000 0.193 241 E C 2.379 178.966 176.600 -0.021 0.000 0.988 241 E CA 1.146 57.535 56.400 -0.018 0.000 0.804 241 E CB -0.041 29.650 29.700 -0.015 0.000 0.745 241 E HN 0.465 nan 8.360 nan 0.000 0.458 242 R N 0.133 120.619 120.500 -0.022 0.000 2.062 242 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 242 R C 2.291 178.572 176.300 -0.032 0.000 1.136 242 R CA 1.471 57.557 56.100 -0.023 0.000 0.948 242 R CB -0.264 30.024 30.300 -0.021 0.000 0.845 242 R HN 0.055 nan 8.270 nan 0.000 0.430 243 V N 1.455 121.345 119.914 -0.040 0.000 2.343 243 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 243 V C 2.495 178.547 176.094 -0.070 0.000 1.051 243 V CA 2.048 64.313 62.300 -0.058 0.000 1.036 243 V CB -0.584 31.198 31.823 -0.069 0.000 0.654 243 V HN 0.396 nan 8.190 nan 0.000 0.451 244 R N 0.218 120.684 120.500 -0.056 0.000 2.112 244 R HA -0.247 4.093 4.340 -0.001 0.000 0.242 244 R C 2.450 178.725 176.300 -0.042 0.000 1.137 244 R CA 1.873 57.944 56.100 -0.050 0.000 0.944 244 R CB -0.818 29.465 30.300 -0.028 0.000 0.857 244 R HN 0.541 nan 8.270 nan 0.000 0.435 245 A N 0.985 123.786 122.820 -0.032 0.000 1.948 245 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 245 A C 1.961 179.527 177.584 -0.030 0.000 1.177 245 A CA 1.673 53.695 52.037 -0.025 0.000 0.636 245 A CB -0.438 18.550 19.000 -0.020 0.000 0.815 245 A HN 0.391 nan 8.150 nan 0.000 0.449 246 E N -1.054 119.123 120.200 -0.039 0.000 2.106 246 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 246 E C 0.849 177.422 176.600 -0.045 0.000 0.984 246 E CA 0.433 56.809 56.400 -0.039 0.000 0.806 246 E CB -0.079 29.595 29.700 -0.042 0.000 0.750 246 E HN 0.636 nan 8.360 nan 0.000 0.458 247 M N 0.000 119.561 119.600 -0.065 0.000 2.572 247 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 247 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 247 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 247 M HN 0.000 nan 8.290 nan 0.000 0.411