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 1so3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI ELTGYWTWEQ AQQWRDAGIG QVVYARSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG 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 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.244 58.200 0.074 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 L N 2.683 123.926 121.223 0.032 0.000 2.453 3 L HA 0.313 4.652 4.340 -0.002 0.000 0.272 3 L C -2.116 174.653 176.870 -0.169 0.000 1.182 3 L CA -1.441 53.386 54.840 -0.023 0.000 0.858 3 L CB 0.366 42.448 42.059 0.038 0.000 1.120 3 L HN 0.434 nan 8.230 nan 0.000 0.474 4 P HA 0.020 nan 4.420 nan 0.000 0.262 4 P C -0.247 176.926 177.300 -0.211 0.000 1.182 4 P CA 0.476 63.317 63.100 -0.432 0.000 0.761 4 P CB 0.475 31.730 31.700 -0.742 0.000 0.795 5 M N 2.284 121.754 119.600 -0.216 0.000 2.227 5 M HA 0.291 4.770 4.480 -0.002 0.000 0.316 5 M C 0.076 176.316 176.300 -0.101 0.000 1.144 5 M CA -0.515 54.697 55.300 -0.145 0.000 1.121 5 M CB 0.404 32.892 32.600 -0.188 0.000 1.440 5 M HN 0.177 nan 8.290 nan 0.000 0.473 6 L N 1.674 122.853 121.223 -0.074 0.000 2.313 6 L HA 0.390 4.729 4.340 -0.002 0.000 0.283 6 L C -0.843 175.958 176.870 -0.116 0.000 1.013 6 L CA 0.005 54.802 54.840 -0.070 0.000 0.816 6 L CB 1.626 43.650 42.059 -0.057 0.000 1.236 6 L HN 0.661 nan 8.230 nan 0.000 0.419 7 Q N 3.535 123.262 119.800 -0.123 0.000 2.333 7 Q HA 0.558 4.897 4.340 -0.002 0.000 0.267 7 Q C -1.762 174.150 176.000 -0.146 0.000 1.012 7 Q CA -0.662 55.065 55.803 -0.127 0.000 0.824 7 Q CB 2.286 30.972 28.738 -0.087 0.000 1.290 7 Q HN 0.618 nan 8.270 nan 0.000 0.449 8 V N 3.350 123.175 119.914 -0.147 0.000 2.407 8 V HA 0.735 4.854 4.120 -0.002 0.000 0.278 8 V C -0.720 175.307 176.094 -0.111 0.000 1.037 8 V CA -0.247 61.968 62.300 -0.143 0.000 0.900 8 V CB 1.120 32.858 31.823 -0.141 0.000 0.983 8 V HN 0.885 nan 8.190 nan 0.000 0.459 9 A N 7.524 130.287 122.820 -0.096 0.000 2.269 9 A HA 0.644 4.963 4.320 -0.002 0.000 0.302 9 A C -0.302 177.242 177.584 -0.066 0.000 1.266 9 A CA -0.487 51.507 52.037 -0.072 0.000 0.894 9 A CB 0.163 19.129 19.000 -0.056 0.000 1.147 9 A HN 0.900 nan 8.150 nan 0.000 0.537 10 L N 3.341 124.525 121.223 -0.064 0.000 2.389 10 L HA 0.223 4.562 4.340 -0.002 0.000 0.265 10 L C -0.423 176.411 176.870 -0.059 0.000 1.167 10 L CA -0.285 54.519 54.840 -0.060 0.000 1.045 10 L CB 0.220 42.244 42.059 -0.059 0.000 1.351 10 L HN 0.572 nan 8.230 nan 0.000 0.419 11 D N 2.074 122.443 120.400 -0.052 0.000 3.057 11 D HA 0.167 4.806 4.640 -0.002 0.000 0.246 11 D C -0.076 176.195 176.300 -0.048 0.000 1.238 11 D CA 0.153 54.124 54.000 -0.047 0.000 0.949 11 D CB 0.283 41.061 40.800 -0.037 0.000 1.086 11 D HN 0.447 nan 8.370 nan 0.000 0.487 12 N N 0.376 119.041 118.700 -0.060 0.000 2.430 12 N HA 0.157 4.896 4.740 -0.002 0.000 0.298 12 N C 1.027 176.496 175.510 -0.069 0.000 1.130 12 N CA -0.427 52.584 53.050 -0.064 0.000 0.894 12 N CB 1.982 40.418 38.487 -0.084 0.000 1.209 12 N HN 0.106 nan 8.380 nan 0.000 0.503 13 Q N -0.301 119.462 119.800 -0.061 0.000 2.389 13 Q HA 0.022 4.361 4.340 -0.002 0.000 0.204 13 Q C 0.265 176.223 176.000 -0.071 0.000 0.944 13 Q CA 0.744 56.512 55.803 -0.058 0.000 0.908 13 Q CB 0.343 29.055 28.738 -0.044 0.000 1.002 13 Q HN 0.696 nan 8.270 nan 0.000 0.493 14 T N -3.902 110.598 114.554 -0.090 0.000 2.883 14 T HA 0.335 4.684 4.350 -0.002 0.000 0.296 14 T C 0.689 175.276 174.700 -0.188 0.000 1.117 14 T CA -0.833 61.200 62.100 -0.112 0.000 1.006 14 T CB 1.292 70.109 68.868 -0.085 0.000 1.191 14 T HN -0.264 nan 8.240 nan 0.000 0.508 15 M N 1.859 121.311 119.600 -0.246 0.000 2.159 15 M HA -0.034 4.445 4.480 -0.002 0.000 0.263 15 M C 2.069 177.950 176.300 -0.698 0.000 1.063 15 M CA 1.596 56.585 55.300 -0.519 0.000 1.110 15 M CB -1.388 30.924 32.600 -0.479 0.000 1.374 15 M HN 0.918 nan 8.290 nan 0.000 0.411 16 D N -1.478 118.738 120.400 -0.307 0.000 2.144 16 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 16 D C 1.985 178.230 176.300 -0.092 0.000 0.984 16 D CA 1.670 55.603 54.000 -0.112 0.000 0.834 16 D CB -0.521 40.282 40.800 0.005 0.000 0.955 16 D HN 0.317 nan 8.370 nan 0.000 0.465 17 S N 0.619 116.251 115.700 -0.113 0.000 2.368 17 S HA -0.086 4.383 4.470 -0.002 0.000 0.225 17 S C 2.265 176.816 174.600 -0.082 0.000 1.030 17 S CA 1.638 59.795 58.200 -0.072 0.000 0.999 17 S CB -0.472 62.689 63.200 -0.065 0.000 0.844 17 S HN 0.433 nan 8.310 nan 0.000 0.459 18 A N 0.415 123.134 122.820 -0.170 0.000 1.908 18 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 18 A C 1.963 179.545 177.584 -0.005 0.000 1.181 18 A CA 1.763 53.718 52.037 -0.138 0.000 0.627 18 A CB -1.136 17.731 19.000 -0.223 0.000 0.818 18 A HN 0.692 nan 8.150 nan 0.000 0.445 19 Y N 0.313 120.629 120.300 0.027 0.000 2.352 19 Y HA -0.085 4.464 4.550 -0.002 0.000 0.292 19 Y C 2.249 178.170 175.900 0.035 0.000 1.136 19 Y CA 0.742 58.871 58.100 0.048 0.000 1.227 19 Y CB -0.845 37.639 38.460 0.041 0.000 0.991 19 Y HN 0.493 nan 8.280 nan 0.000 0.545 20 E N -0.788 119.500 120.200 0.146 0.000 2.153 20 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 20 E C 1.861 178.500 176.600 0.065 0.000 0.988 20 E CA 1.695 58.147 56.400 0.087 0.000 0.811 20 E CB -0.096 29.632 29.700 0.047 0.000 0.746 20 E HN 0.388 nan 8.360 nan 0.000 0.466 21 T N -0.037 114.551 114.554 0.056 0.000 2.814 21 T HA -0.112 4.237 4.350 -0.002 0.000 0.254 21 T C 2.223 176.942 174.700 0.032 0.000 1.037 21 T CA 1.646 63.763 62.100 0.028 0.000 1.143 21 T CB -0.371 68.497 68.868 -0.000 0.000 0.866 21 T HN 0.371 nan 8.240 nan 0.000 0.431 22 T N 2.280 116.881 114.554 0.077 0.000 2.833 22 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 22 T C 1.983 176.718 174.700 0.058 0.000 1.054 22 T CA 1.133 63.252 62.100 0.031 0.000 1.135 22 T CB -0.444 68.509 68.868 0.141 0.000 0.869 22 T HN 0.578 nan 8.240 nan 0.000 0.466 23 R N 1.099 121.675 120.500 0.126 0.000 2.148 23 R HA 0.143 4.482 4.340 -0.002 0.000 0.227 23 R C 2.237 178.569 176.300 0.053 0.000 1.103 23 R CA 1.084 57.248 56.100 0.107 0.000 0.983 23 R CB -0.749 29.605 30.300 0.090 0.000 0.874 23 R HN 0.381 nan 8.270 nan 0.000 0.451 24 L N 0.533 121.774 121.223 0.031 0.000 2.168 24 L HA 0.108 4.447 4.340 -0.002 0.000 0.203 24 L C 1.580 178.443 176.870 -0.013 0.000 1.078 24 L CA 0.553 55.400 54.840 0.012 0.000 0.780 24 L CB -0.042 42.024 42.059 0.012 0.000 0.939 24 L HN 0.301 nan 8.230 nan 0.000 0.451 25 I N -4.337 116.206 120.570 -0.044 0.000 4.147 25 I HA 0.391 4.560 4.170 -0.002 0.000 0.329 25 I C 1.908 177.945 176.117 -0.134 0.000 1.424 25 I CA -0.141 61.117 61.300 -0.070 0.000 1.127 25 I CB -0.574 37.387 38.000 -0.065 0.000 1.128 25 I HN -0.103 nan 8.210 nan 0.000 0.417 26 A N 1.083 123.779 122.820 -0.207 0.000 1.917 26 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 26 A C 1.942 179.393 177.584 -0.223 0.000 1.182 26 A CA 1.888 53.687 52.037 -0.397 0.000 0.633 26 A CB -0.482 18.056 19.000 -0.769 0.000 0.819 26 A HN 0.456 nan 8.150 nan 0.000 0.448 27 E N -0.189 119.953 120.200 -0.096 0.000 2.476 27 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 27 E C 0.626 177.208 176.600 -0.029 0.000 1.064 27 E CA 0.153 56.539 56.400 -0.023 0.000 0.866 27 E CB 0.171 29.887 29.700 0.026 0.000 0.952 27 E HN 0.624 nan 8.360 nan 0.000 0.492 28 E N 0.120 120.287 120.200 -0.054 0.000 2.498 28 E HA 0.073 4.422 4.350 -0.002 0.000 0.203 28 E C 0.861 177.432 176.600 -0.049 0.000 1.013 28 E CA -0.008 56.370 56.400 -0.035 0.000 0.927 28 E CB 1.101 30.785 29.700 -0.027 0.000 1.012 28 E HN 0.085 nan 8.360 nan 0.000 0.482 29 V N -2.487 117.378 119.914 -0.083 0.000 3.141 29 V HA 0.436 4.555 4.120 -0.002 0.000 0.312 29 V C 0.311 176.337 176.094 -0.114 0.000 1.157 29 V CA -0.803 61.436 62.300 -0.102 0.000 1.041 29 V CB 2.368 34.110 31.823 -0.135 0.000 1.071 29 V HN -0.284 nan 8.190 nan 0.000 0.441 30 D N 0.742 121.070 120.400 -0.121 0.000 2.259 30 D HA 0.280 4.919 4.640 -0.002 0.000 0.216 30 D C 0.362 176.544 176.300 -0.196 0.000 0.961 30 D CA 1.474 55.392 54.000 -0.136 0.000 0.878 30 D CB 0.675 41.401 40.800 -0.123 0.000 1.009 30 D HN 0.544 nan 8.370 nan 0.000 0.490 31 I N 1.133 121.578 120.570 -0.208 0.000 2.509 31 I HA 0.270 4.439 4.170 -0.002 0.000 0.293 31 I C -0.436 175.552 176.117 -0.216 0.000 1.020 31 I CA -0.594 60.551 61.300 -0.258 0.000 1.088 31 I CB 2.920 40.762 38.000 -0.264 0.000 1.267 31 I HN -0.289 nan 8.210 nan 0.000 0.430 32 I N 5.348 125.783 120.570 -0.225 0.000 2.312 32 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 32 I C 0.107 176.142 176.117 -0.137 0.000 1.008 32 I CA -0.352 60.841 61.300 -0.178 0.000 1.226 32 I CB 1.127 39.018 38.000 -0.181 0.000 1.371 32 I HN 0.631 nan 8.210 nan 0.000 0.468 33 E N 7.057 127.193 120.200 -0.107 0.000 2.174 33 E HA 0.294 4.643 4.350 -0.002 0.000 0.282 33 E C -1.114 175.445 176.600 -0.069 0.000 0.992 33 E CA -0.695 55.657 56.400 -0.079 0.000 0.803 33 E CB 1.510 31.173 29.700 -0.061 0.000 1.090 33 E HN 0.369 nan 8.360 nan 0.000 0.396 34 V N 5.025 124.898 119.914 -0.067 0.000 2.381 34 V HA 0.195 4.314 4.120 -0.002 0.000 0.257 34 V C 1.081 177.136 176.094 -0.065 0.000 1.057 34 V CA 0.064 62.326 62.300 -0.064 0.000 1.013 34 V CB 0.219 32.001 31.823 -0.068 0.000 1.069 34 V HN 0.767 nan 8.190 nan 0.000 0.484 35 G N 3.821 112.584 108.800 -0.062 0.000 2.554 35 G HA2 0.185 4.144 3.960 -0.002 0.000 0.238 35 G HA3 0.185 4.144 3.960 -0.002 0.000 0.238 35 G C 1.067 175.932 174.900 -0.059 0.000 1.259 35 G CA 0.209 45.274 45.100 -0.057 0.000 0.843 35 G HN 0.688 nan 8.290 nan 0.000 0.582 36 T N 2.102 116.623 114.554 -0.056 0.000 2.699 36 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 36 T C 2.439 177.108 174.700 -0.051 0.000 1.036 36 T CA 1.479 63.546 62.100 -0.055 0.000 1.147 36 T CB -0.203 68.633 68.868 -0.052 0.000 0.862 36 T HN 0.419 nan 8.240 nan 0.000 0.446 37 I N 0.346 120.887 120.570 -0.048 0.000 2.208 37 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 37 I C 2.261 178.346 176.117 -0.053 0.000 1.097 37 I CA 0.915 62.188 61.300 -0.046 0.000 1.363 37 I CB -0.285 37.690 38.000 -0.042 0.000 1.051 37 I HN 0.161 nan 8.210 nan 0.000 0.413 38 L N -0.060 121.127 121.223 -0.060 0.000 2.131 38 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 38 L C 2.439 179.269 176.870 -0.067 0.000 1.087 38 L CA 1.635 56.433 54.840 -0.070 0.000 0.767 38 L CB -0.501 41.510 42.059 -0.081 0.000 0.917 38 L HN 0.272 nan 8.230 nan 0.000 0.441 39 C N -1.654 117.608 119.300 -0.064 0.000 2.429 39 C HA -0.120 4.339 4.460 -0.002 0.000 0.277 39 C C 2.688 177.646 174.990 -0.054 0.000 1.262 39 C CA 0.979 59.959 59.018 -0.063 0.000 1.733 39 C CB -0.832 26.868 27.740 -0.067 0.000 2.010 39 C HN 0.442 nan 8.230 nan 0.000 0.483 40 V N 1.058 120.942 119.914 -0.050 0.000 2.591 40 V HA -0.004 4.115 4.120 -0.002 0.000 0.249 40 V C 2.568 178.637 176.094 -0.041 0.000 1.053 40 V CA 2.141 64.415 62.300 -0.043 0.000 1.068 40 V CB -1.303 30.497 31.823 -0.039 0.000 0.689 40 V HN 0.658 nan 8.190 nan 0.000 0.462 41 G N -0.601 108.171 108.800 -0.046 0.000 2.394 41 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.215 41 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.215 41 G C 1.439 176.311 174.900 -0.047 0.000 1.165 41 G CA 0.599 45.671 45.100 -0.046 0.000 0.784 41 G HN 0.498 nan 8.290 nan 0.000 0.535 42 E N -0.292 119.876 120.200 -0.053 0.000 2.485 42 E HA 0.267 4.616 4.350 -0.002 0.000 0.213 42 E C 1.385 177.959 176.600 -0.043 0.000 0.923 42 E CA 0.544 56.913 56.400 -0.051 0.000 1.054 42 E CB 1.187 30.848 29.700 -0.066 0.000 1.077 42 E HN 0.420 nan 8.360 nan 0.000 0.509 43 G N 1.046 109.819 108.800 -0.045 0.000 2.741 43 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.222 43 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.222 43 G C 0.664 175.535 174.900 -0.049 0.000 1.364 43 G CA -0.159 44.914 45.100 -0.044 0.000 0.866 43 G HN 0.119 nan 8.290 nan 0.000 0.555 44 V N 1.601 121.486 119.914 -0.050 0.000 3.078 44 V HA -0.096 4.023 4.120 -0.002 0.000 0.265 44 V C 2.925 178.989 176.094 -0.049 0.000 1.122 44 V CA 2.919 65.183 62.300 -0.060 0.000 1.141 44 V CB -0.752 31.032 31.823 -0.066 0.000 0.735 44 V HN 0.846 nan 8.190 nan 0.000 0.498 45 R N 0.691 121.169 120.500 -0.035 0.000 2.200 45 R HA -0.080 4.260 4.340 -0.002 0.000 0.234 45 R C 2.072 178.362 176.300 -0.018 0.000 1.127 45 R CA 1.670 57.757 56.100 -0.022 0.000 0.989 45 R CB -0.837 29.455 30.300 -0.014 0.000 0.869 45 R HN 0.415 nan 8.270 nan 0.000 0.459 46 A N 1.339 124.139 122.820 -0.032 0.000 1.933 46 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 46 A C 2.353 179.926 177.584 -0.018 0.000 1.175 46 A CA 1.551 53.569 52.037 -0.031 0.000 0.628 46 A CB -0.457 18.507 19.000 -0.060 0.000 0.814 46 A HN 0.189 nan 8.150 nan 0.000 0.444 47 V N -0.123 119.765 119.914 -0.042 0.000 2.270 47 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 47 V C 2.622 178.696 176.094 -0.032 0.000 1.043 47 V CA 2.280 64.547 62.300 -0.054 0.000 1.014 47 V CB -0.817 30.947 31.823 -0.099 0.000 0.645 47 V HN 0.657 nan 8.190 nan 0.000 0.447 48 R N 0.060 120.543 120.500 -0.029 0.000 2.080 48 R HA -0.210 4.129 4.340 -0.002 0.000 0.236 48 R C 2.099 178.396 176.300 -0.004 0.000 1.137 48 R CA 2.310 58.400 56.100 -0.017 0.000 0.943 48 R CB -0.398 29.894 30.300 -0.014 0.000 0.846 48 R HN 0.512 nan 8.270 nan 0.000 0.431 49 D N 0.317 120.727 120.400 0.017 0.000 2.117 49 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 49 D C 1.956 178.279 176.300 0.040 0.000 0.987 49 D CA 1.086 55.110 54.000 0.041 0.000 0.829 49 D CB -0.134 40.736 40.800 0.117 0.000 0.961 49 D HN 0.256 nan 8.370 nan 0.000 0.460 50 L N 0.119 121.393 121.223 0.085 0.000 2.109 50 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 50 L C 2.237 179.144 176.870 0.061 0.000 1.086 50 L CA 0.855 55.774 54.840 0.133 0.000 0.760 50 L CB -0.124 42.038 42.059 0.172 0.000 0.910 50 L HN -0.066 nan 8.230 nan 0.000 0.437 51 K N 0.494 120.902 120.400 0.013 0.000 2.097 51 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 51 K C 1.996 178.574 176.600 -0.036 0.000 1.050 51 K CA 1.384 57.666 56.287 -0.008 0.000 0.938 51 K CB -0.223 32.266 32.500 -0.017 0.000 0.718 51 K HN 0.209 nan 8.250 nan 0.000 0.442 52 A N 0.432 123.218 122.820 -0.057 0.000 1.930 52 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 52 A C 2.121 179.604 177.584 -0.169 0.000 1.175 52 A CA 1.381 53.369 52.037 -0.083 0.000 0.627 52 A CB -0.576 18.383 19.000 -0.069 0.000 0.815 52 A HN 0.309 nan 8.150 nan 0.000 0.443 53 L N -2.459 118.580 121.223 -0.306 0.000 2.109 53 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 53 L C 0.393 176.850 176.870 -0.687 0.000 1.086 53 L CA 0.813 55.264 54.840 -0.648 0.000 0.760 53 L CB -0.150 41.240 42.059 -1.115 0.000 0.910 53 L HN 0.501 nan 8.230 nan 0.000 0.437 54 Y N -1.408 118.863 120.300 -0.047 0.000 2.470 54 Y HA 0.263 4.812 4.550 -0.001 0.000 0.352 54 Y C -1.701 174.084 175.900 -0.191 0.000 0.967 54 Y CA -2.637 55.387 58.100 -0.127 0.000 1.121 54 Y CB -0.296 38.038 38.460 -0.210 0.000 1.149 54 Y HN -0.031 nan 8.280 nan 0.000 0.641 55 P HA -0.186 nan 4.420 nan 0.000 0.226 55 P C 1.042 178.365 177.300 0.038 0.000 1.153 55 P CA 1.689 64.812 63.100 0.039 0.000 0.777 55 P CB 0.144 31.882 31.700 0.063 0.000 0.794 56 H N -1.621 117.465 119.070 0.026 0.000 2.548 56 H HA 0.218 4.773 4.556 -0.002 0.000 0.268 56 H C 0.296 175.616 175.328 -0.015 0.000 0.975 56 H CA 0.170 56.222 56.048 0.008 0.000 1.195 56 H CB -0.152 29.618 29.762 0.013 0.000 1.397 56 H HN -0.018 nan 8.280 nan 0.000 0.572 57 K N 1.546 121.678 120.400 -0.446 0.000 2.098 57 K HA 0.356 4.675 4.320 -0.002 0.000 0.258 57 K C 0.242 176.688 176.600 -0.257 0.000 0.973 57 K CA -1.001 55.081 56.287 -0.341 0.000 0.898 57 K CB 1.965 34.224 32.500 -0.401 0.000 1.057 57 K HN 0.070 nan 8.250 nan 0.000 0.447 58 I N 1.834 122.220 120.570 -0.307 0.000 2.587 58 I HA -0.019 4.150 4.170 -0.002 0.000 0.284 58 I C -0.045 175.837 176.117 -0.391 0.000 1.134 58 I CA -0.248 60.788 61.300 -0.439 0.000 1.410 58 I CB 0.383 37.951 38.000 -0.721 0.000 1.392 58 I HN -0.018 nan 8.210 nan 0.000 0.545 59 V N 8.050 127.774 119.914 -0.317 0.000 2.384 59 V HA 0.357 4.476 4.120 -0.002 0.000 0.287 59 V C -0.179 175.789 176.094 -0.210 0.000 1.020 59 V CA -0.626 61.544 62.300 -0.217 0.000 0.850 59 V CB 1.789 33.535 31.823 -0.130 0.000 0.987 59 V HN 0.486 nan 8.190 nan 0.000 0.436 60 L N 4.937 126.067 121.223 -0.154 0.000 2.296 60 L HA 0.853 5.192 4.340 -0.002 0.000 0.286 60 L C 0.359 177.188 176.870 -0.068 0.000 1.023 60 L CA -0.326 54.484 54.840 -0.049 0.000 0.812 60 L CB 1.294 43.381 42.059 0.046 0.000 1.223 60 L HN 0.718 nan 8.230 nan 0.000 0.421 61 A N 3.215 125.977 122.820 -0.095 0.000 2.260 61 A HA 0.254 4.573 4.320 -0.002 0.000 0.312 61 A C -0.360 177.166 177.584 -0.096 0.000 1.321 61 A CA -0.478 51.485 52.037 -0.123 0.000 0.928 61 A CB 0.218 19.098 19.000 -0.199 0.000 1.158 61 A HN 0.720 nan 8.150 nan 0.000 0.542 62 D N 3.351 123.705 120.400 -0.077 0.000 2.741 62 D HA 0.418 5.058 4.640 -0.002 0.000 0.233 62 D C 1.148 177.402 176.300 -0.078 0.000 1.160 62 D CA 0.516 54.475 54.000 -0.068 0.000 1.003 62 D CB 0.299 41.065 40.800 -0.057 0.000 1.064 62 D HN 0.473 nan 8.370 nan 0.000 0.503 63 A N 2.191 124.957 122.820 -0.089 0.000 2.067 63 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 63 A C 1.139 178.676 177.584 -0.077 0.000 1.156 63 A CA 0.230 52.216 52.037 -0.086 0.000 0.683 63 A CB -0.222 18.718 19.000 -0.098 0.000 0.808 63 A HN 0.512 nan 8.150 nan 0.000 0.455 64 K N -0.517 119.832 120.400 -0.085 0.000 3.148 64 K HA -0.159 4.160 4.320 -0.002 0.000 0.267 64 K C -0.789 175.766 176.600 -0.075 0.000 0.996 64 K CA 0.515 56.750 56.287 -0.088 0.000 0.737 64 K CB -1.753 30.700 32.500 -0.079 0.000 1.308 64 K HN 0.627 nan 8.250 nan 0.000 0.470 65 I N 0.475 121.001 120.570 -0.074 0.000 2.741 65 I HA -0.136 4.034 4.170 -0.002 0.000 0.288 65 I C 1.573 177.662 176.117 -0.047 0.000 1.192 65 I CA 0.672 61.940 61.300 -0.054 0.000 1.426 65 I CB 0.792 38.764 38.000 -0.047 0.000 1.367 65 I HN 0.436 nan 8.210 nan 0.000 0.563 66 A N 4.315 127.117 122.820 -0.030 0.000 2.259 66 A HA 0.202 4.521 4.320 -0.002 0.000 0.213 66 A C 0.290 177.873 177.584 -0.001 0.000 1.209 66 A CA 0.395 52.422 52.037 -0.017 0.000 0.910 66 A CB 0.220 19.211 19.000 -0.015 0.000 0.946 66 A HN 0.729 nan 8.150 nan 0.000 0.497 67 D N -3.823 116.576 120.400 -0.002 0.000 2.710 67 D HA 0.461 5.100 4.640 -0.002 0.000 0.276 67 D C -0.348 175.957 176.300 0.007 0.000 1.267 67 D CA 0.560 54.565 54.000 0.008 0.000 0.772 67 D CB 1.128 41.934 40.800 0.009 0.000 1.299 67 D HN 1.017 nan 8.370 nan 0.000 0.421 68 A N 0.240 123.068 122.820 0.014 0.000 2.800 68 A HA -0.034 4.285 4.320 -0.002 0.000 0.292 68 A C 1.479 179.074 177.584 0.019 0.000 1.474 68 A CA 1.893 53.939 52.037 0.015 0.000 0.744 68 A CB -2.178 16.828 19.000 0.010 0.000 1.044 68 A HN 0.920 nan 8.150 nan 0.000 0.489 69 G N -0.326 108.489 108.800 0.024 0.000 2.440 69 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 69 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 69 G C 1.388 176.317 174.900 0.049 0.000 1.154 69 G CA 1.328 46.447 45.100 0.031 0.000 0.767 69 G HN 0.763 nan 8.290 nan 0.000 0.552 70 K N -0.155 120.275 120.400 0.051 0.000 2.057 70 K HA 0.105 4.424 4.320 -0.002 0.000 0.206 70 K C 2.438 179.078 176.600 0.066 0.000 1.050 70 K CA 0.828 57.155 56.287 0.066 0.000 0.935 70 K CB -0.186 32.349 32.500 0.058 0.000 0.715 70 K HN 0.325 nan 8.250 nan 0.000 0.439 71 I N 1.049 121.646 120.570 0.045 0.000 2.163 71 I HA -0.274 3.895 4.170 -0.002 0.000 0.240 71 I C 2.244 178.375 176.117 0.024 0.000 1.081 71 I CA 1.273 62.594 61.300 0.035 0.000 1.353 71 I CB -0.231 37.783 38.000 0.023 0.000 1.054 71 I HN 0.096 nan 8.210 nan 0.000 0.407 72 L N -0.053 121.177 121.223 0.011 0.000 2.093 72 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 72 L C 2.796 179.651 176.870 -0.025 0.000 1.085 72 L CA 1.382 56.213 54.840 -0.015 0.000 0.755 72 L CB -0.503 41.541 42.059 -0.024 0.000 0.904 72 L HN 0.302 nan 8.230 nan 0.000 0.435 73 S N 0.153 115.868 115.700 0.024 0.000 2.368 73 S HA -0.262 4.207 4.470 -0.002 0.000 0.225 73 S C 2.201 176.872 174.600 0.119 0.000 1.030 73 S CA 1.388 59.635 58.200 0.078 0.000 0.999 73 S CB -0.205 63.117 63.200 0.202 0.000 0.844 73 S HN 0.331 nan 8.310 nan 0.000 0.459 74 R N -0.038 120.528 120.500 0.109 0.000 2.105 74 R HA -0.025 4.314 4.340 -0.002 0.000 0.239 74 R C 2.482 178.762 176.300 -0.033 0.000 1.135 74 R CA 1.862 58.006 56.100 0.074 0.000 0.967 74 R CB -0.333 30.039 30.300 0.120 0.000 0.861 74 R HN 0.506 nan 8.270 nan 0.000 0.442 75 M N -0.640 118.938 119.600 -0.036 0.000 2.108 75 M HA -0.243 4.236 4.480 -0.002 0.000 0.261 75 M C 2.490 178.710 176.300 -0.134 0.000 1.066 75 M CA 1.500 56.761 55.300 -0.065 0.000 1.107 75 M CB -0.192 32.377 32.600 -0.052 0.000 1.356 75 M HN 0.309 nan 8.290 nan 0.000 0.406 76 C N -0.588 118.588 119.300 -0.207 0.000 2.446 76 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 76 C C 2.490 177.211 174.990 -0.447 0.000 1.275 76 C CA 0.519 59.335 59.018 -0.337 0.000 1.727 76 C CB -0.990 26.472 27.740 -0.464 0.000 2.010 76 C HN 0.443 nan 8.230 nan 0.000 0.486 77 F N 1.217 120.941 119.950 -0.376 0.000 2.259 77 F HA -0.055 4.470 4.527 -0.002 0.000 0.298 77 F C 2.364 177.732 175.800 -0.719 0.000 1.088 77 F CA 1.265 58.852 58.000 -0.689 0.000 1.358 77 F CB -0.783 37.490 39.000 -1.213 0.000 1.040 77 F HN 0.321 nan 8.300 nan 0.000 0.505 78 E N -0.091 119.893 120.200 -0.360 0.000 2.204 78 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 78 E C 2.034 178.613 176.600 -0.034 0.000 0.990 78 E CA 0.848 57.198 56.400 -0.084 0.000 0.821 78 E CB -0.233 29.471 29.700 0.008 0.000 0.750 78 E HN 0.333 nan 8.360 nan 0.000 0.477 79 A N 0.692 123.459 122.820 -0.088 0.000 2.259 79 A HA -0.001 4.318 4.320 -0.002 0.000 0.208 79 A C 0.177 177.727 177.584 -0.057 0.000 1.201 79 A CA 0.404 52.402 52.037 -0.065 0.000 0.824 79 A CB -0.437 18.510 19.000 -0.088 0.000 0.838 79 A HN 0.408 nan 8.150 nan 0.000 0.485 80 N N -2.600 116.073 118.700 -0.043 0.000 2.882 80 N HA -0.140 4.599 4.740 -0.002 0.000 0.249 80 N C 0.180 175.680 175.510 -0.017 0.000 1.079 80 N CA 0.159 53.217 53.050 0.012 0.000 0.800 80 N CB -1.772 36.730 38.487 0.025 0.000 1.124 80 N HN 0.714 nan 8.380 nan 0.000 0.557 81 A N 0.188 122.938 122.820 -0.117 0.000 2.466 81 A HA 0.113 4.432 4.320 -0.002 0.000 0.238 81 A C 1.016 178.617 177.584 0.028 0.000 1.074 81 A CA 0.524 52.455 52.037 -0.177 0.000 0.774 81 A CB 0.336 19.046 19.000 -0.483 0.000 1.015 81 A HN 0.279 nan 8.150 nan 0.000 0.498 82 D N -0.153 120.260 120.400 0.022 0.000 2.338 82 D HA 0.042 4.681 4.640 -0.002 0.000 0.224 82 D C -0.401 176.197 176.300 0.496 0.000 0.967 82 D CA 0.976 55.083 54.000 0.178 0.000 0.896 82 D CB 0.179 40.894 40.800 -0.142 0.000 1.028 82 D HN 0.618 nan 8.370 nan 0.000 0.493 83 W N 0.833 122.166 121.300 0.055 0.000 2.936 83 W HA 0.589 5.248 4.660 -0.002 0.000 0.338 83 W C -0.413 176.027 176.519 -0.131 0.000 1.121 83 W CA -0.972 56.402 57.345 0.048 0.000 1.209 83 W CB 0.823 30.293 29.460 0.017 0.000 1.420 83 W HN -0.450 nan 8.180 nan 0.000 0.516 84 V N 1.808 121.796 119.914 0.123 0.000 2.962 84 V HA 0.694 4.813 4.120 -0.002 0.000 0.313 84 V C -0.398 175.678 176.094 -0.031 0.000 1.099 84 V CA -0.756 61.509 62.300 -0.058 0.000 0.971 84 V CB 2.492 34.202 31.823 -0.188 0.000 1.028 84 V HN 0.549 nan 8.190 nan 0.000 0.430 85 T N 2.037 116.547 114.554 -0.073 0.000 2.902 85 T HA 0.791 5.141 4.350 -0.002 0.000 0.283 85 T C -0.813 173.815 174.700 -0.120 0.000 1.009 85 T CA -0.660 61.374 62.100 -0.109 0.000 1.051 85 T CB 1.597 70.397 68.868 -0.114 0.000 0.999 85 T HN 0.459 nan 8.240 nan 0.000 0.474 86 V N 3.391 123.205 119.914 -0.165 0.000 2.487 86 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 86 V C 0.039 176.002 176.094 -0.219 0.000 1.028 86 V CA -1.021 61.182 62.300 -0.162 0.000 0.860 86 V CB 1.460 33.186 31.823 -0.161 0.000 0.991 86 V HN 0.972 nan 8.190 nan 0.000 0.427 87 I N 5.209 125.683 120.570 -0.160 0.000 2.692 87 I HA 0.051 4.220 4.170 -0.002 0.000 0.284 87 I C 1.664 177.674 176.117 -0.178 0.000 1.159 87 I CA 0.307 61.509 61.300 -0.164 0.000 1.423 87 I CB 1.084 39.026 38.000 -0.095 0.000 1.380 87 I HN 0.969 nan 8.210 nan 0.000 0.580 88 C N 4.503 123.673 119.300 -0.216 0.000 2.432 88 C HA -0.091 4.368 4.460 -0.002 0.000 0.282 88 C C 2.550 177.624 174.990 0.141 0.000 1.388 88 C CA 0.450 59.358 59.018 -0.184 0.000 1.777 88 C CB -2.427 25.167 27.740 -0.242 0.000 1.882 88 C HN 0.918 nan 8.230 nan 0.000 0.520 89 C N 1.332 120.690 119.300 0.097 0.000 2.576 89 C HA 0.606 5.065 4.460 -0.002 0.000 0.267 89 C C 1.628 176.683 174.990 0.109 0.000 1.364 89 C CA -0.716 58.384 59.018 0.137 0.000 1.723 89 C CB -2.356 25.446 27.740 0.104 0.000 1.778 89 C HN 0.770 nan 8.230 nan 0.000 0.572 90 A N 1.593 124.459 122.820 0.076 0.000 2.531 90 A HA 0.280 4.599 4.320 -0.002 0.000 0.236 90 A C 0.167 177.814 177.584 0.106 0.000 1.062 90 A CA 0.288 52.362 52.037 0.063 0.000 0.760 90 A CB -0.142 18.871 19.000 0.022 0.000 0.995 90 A HN 0.695 nan 8.150 nan 0.000 0.501 91 D N 0.822 121.270 120.400 0.081 0.000 2.548 91 D HA -0.014 4.625 4.640 -0.002 0.000 0.231 91 D C 1.083 177.448 176.300 0.109 0.000 1.142 91 D CA 0.231 54.282 54.000 0.085 0.000 0.866 91 D CB 0.265 41.100 40.800 0.059 0.000 1.190 91 D HN 0.409 nan 8.370 nan 0.000 0.469 92 I N 3.207 123.851 120.570 0.122 0.000 2.335 92 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 92 I C 1.484 177.668 176.117 0.111 0.000 1.129 92 I CA 1.400 62.789 61.300 0.149 0.000 1.402 92 I CB -0.349 37.725 38.000 0.124 0.000 1.069 92 I HN 0.481 nan 8.210 nan 0.000 0.424 93 N N -0.370 118.377 118.700 0.079 0.000 2.309 93 N HA -0.121 4.618 4.740 -0.002 0.000 0.182 93 N C 1.700 177.244 175.510 0.057 0.000 1.018 93 N CA 1.674 54.762 53.050 0.062 0.000 0.876 93 N CB -0.367 38.149 38.487 0.049 0.000 0.972 93 N HN 0.414 nan 8.380 nan 0.000 0.434 94 T N 1.320 115.908 114.554 0.057 0.000 2.701 94 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 94 T C 2.112 176.837 174.700 0.040 0.000 1.040 94 T CA 1.320 63.446 62.100 0.043 0.000 1.147 94 T CB -0.270 68.620 68.868 0.035 0.000 0.865 94 T HN 0.311 nan 8.240 nan 0.000 0.426 95 A N 1.738 124.588 122.820 0.050 0.000 1.908 95 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 95 A C 2.260 179.875 177.584 0.051 0.000 1.181 95 A CA 1.738 53.795 52.037 0.033 0.000 0.627 95 A CB -0.478 18.556 19.000 0.056 0.000 0.818 95 A HN 0.448 nan 8.150 nan 0.000 0.445 96 K N -0.976 119.467 120.400 0.071 0.000 2.057 96 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 96 K C 2.175 178.806 176.600 0.051 0.000 1.049 96 K CA 1.030 57.356 56.287 0.064 0.000 0.931 96 K CB -0.460 32.079 32.500 0.065 0.000 0.714 96 K HN 0.479 nan 8.250 nan 0.000 0.440 97 G N 1.187 110.017 108.800 0.051 0.000 2.446 97 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 97 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 97 G C 1.621 176.558 174.900 0.062 0.000 1.168 97 G CA 1.058 46.189 45.100 0.051 0.000 0.771 97 G HN 0.364 nan 8.290 nan 0.000 0.551 98 A N 0.262 123.120 122.820 0.064 0.000 1.902 98 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 98 A C 2.370 180.014 177.584 0.100 0.000 1.181 98 A CA 1.710 53.804 52.037 0.095 0.000 0.623 98 A CB -0.459 18.585 19.000 0.074 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 L N 0.111 121.370 121.223 0.060 0.000 2.046 99 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 99 L C 1.686 178.567 176.870 0.017 0.000 1.077 99 L CA 2.338 57.201 54.840 0.038 0.000 0.747 99 L CB -0.688 41.389 42.059 0.030 0.000 0.896 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 D N -0.781 119.636 120.400 0.027 0.000 2.116 100 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 100 D C 2.286 178.593 176.300 0.012 0.000 0.998 100 D CA 1.841 55.852 54.000 0.018 0.000 0.836 100 D CB -0.356 40.461 40.800 0.029 0.000 0.951 100 D HN 0.277 nan 8.370 nan 0.000 0.449 101 V N 1.211 121.150 119.914 0.043 0.000 2.453 101 V HA -0.169 3.950 4.120 -0.002 0.000 0.247 101 V C 2.511 178.572 176.094 -0.056 0.000 1.048 101 V CA 1.509 63.859 62.300 0.083 0.000 1.049 101 V CB -0.786 31.136 31.823 0.166 0.000 0.672 101 V HN 0.176 nan 8.190 nan 0.000 0.457 102 A N 0.126 122.812 122.820 -0.223 0.000 1.892 102 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 102 A C 2.288 179.677 177.584 -0.326 0.000 1.188 102 A CA 2.280 53.944 52.037 -0.621 0.000 0.631 102 A CB -0.509 18.375 19.000 -0.194 0.000 0.822 102 A HN 0.536 nan 8.150 nan 0.000 0.447 103 K N -0.263 120.054 120.400 -0.137 0.000 2.147 103 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 103 K C 1.838 178.378 176.600 -0.099 0.000 1.049 103 K CA 1.510 57.746 56.287 -0.085 0.000 0.936 103 K CB -0.169 32.302 32.500 -0.048 0.000 0.722 103 K HN 0.658 nan 8.250 nan 0.000 0.446 104 E N -0.355 119.778 120.200 -0.112 0.000 2.204 104 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 104 E C 0.956 177.327 176.600 -0.382 0.000 0.989 104 E CA 0.871 57.144 56.400 -0.212 0.000 0.824 104 E CB 0.008 29.578 29.700 -0.217 0.000 0.756 104 E HN 0.308 nan 8.360 nan 0.000 0.477 105 F N 0.552 120.357 119.950 -0.241 0.000 2.639 105 F HA 0.201 4.727 4.527 -0.002 0.000 0.302 105 F C 0.241 175.962 175.800 -0.131 0.000 1.097 105 F CA -0.361 57.523 58.000 -0.194 0.000 1.294 105 F CB 0.233 39.051 39.000 -0.304 0.000 1.027 105 F HN -0.167 nan 8.300 nan 0.000 0.550 106 N N 0.763 119.458 118.700 -0.008 0.000 2.721 106 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 106 N C 0.386 175.944 175.510 0.080 0.000 1.072 106 N CA 0.871 53.935 53.050 0.023 0.000 0.710 106 N CB -1.250 37.260 38.487 0.039 0.000 0.993 106 N HN 0.506 nan 8.380 nan 0.000 0.547 107 G N -1.047 107.765 108.800 0.018 0.000 2.828 107 G HA2 0.594 4.553 3.960 -0.002 0.000 0.244 107 G HA3 0.594 4.553 3.960 -0.002 0.000 0.244 107 G C -0.785 174.216 174.900 0.168 0.000 1.365 107 G CA 0.094 45.307 45.100 0.189 0.000 1.041 107 G HN 0.181 nan 8.290 nan 0.000 0.560 108 D N -2.636 117.966 120.400 0.336 0.000 2.599 108 D HA 0.519 5.158 4.640 -0.002 0.000 0.252 108 D C -1.136 175.251 176.300 0.144 0.000 1.232 108 D CA -0.260 53.812 54.000 0.120 0.000 0.819 108 D CB 2.221 42.967 40.800 -0.091 0.000 1.401 108 D HN 0.257 nan 8.370 nan 0.000 0.429 109 V N 1.785 121.695 119.914 -0.006 0.000 2.628 109 V HA 0.515 4.634 4.120 -0.002 0.000 0.306 109 V C -0.444 175.546 176.094 -0.175 0.000 1.045 109 V CA -0.663 61.617 62.300 -0.033 0.000 0.905 109 V CB 1.761 33.577 31.823 -0.012 0.000 0.997 109 V HN 0.448 nan 8.190 nan 0.000 0.436 110 Q N 3.612 123.292 119.800 -0.199 0.000 2.337 110 Q HA 0.579 4.918 4.340 -0.002 0.000 0.266 110 Q C -1.187 174.616 176.000 -0.327 0.000 1.023 110 Q CA -0.825 54.812 55.803 -0.276 0.000 0.829 110 Q CB 2.771 31.353 28.738 -0.259 0.000 1.306 110 Q HN 0.483 nan 8.270 nan 0.000 0.449 111 I N 2.238 122.519 120.570 -0.482 0.000 2.371 111 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 111 I C 0.194 175.952 176.117 -0.598 0.000 1.028 111 I CA -0.160 60.731 61.300 -0.681 0.000 1.345 111 I CB 1.047 38.309 38.000 -1.231 0.000 1.407 111 I HN 0.715 nan 8.210 nan 0.000 0.501 112 E N 7.035 126.951 120.200 -0.472 0.000 2.115 112 E HA 0.364 4.713 4.350 -0.002 0.000 0.282 112 E C -1.063 175.286 176.600 -0.419 0.000 0.987 112 E CA -0.454 55.726 56.400 -0.367 0.000 0.797 112 E CB 0.720 30.275 29.700 -0.242 0.000 1.086 112 E HN 0.428 nan 8.360 nan 0.000 0.397 113 L N 4.335 125.278 121.223 -0.466 0.000 2.331 113 L HA 0.465 4.804 4.340 -0.002 0.000 0.278 113 L C 0.354 177.052 176.870 -0.286 0.000 1.106 113 L CA -0.108 54.407 54.840 -0.543 0.000 0.824 113 L CB 1.295 42.898 42.059 -0.760 0.000 1.142 113 L HN 0.600 nan 8.230 nan 0.000 0.443 114 T N 1.419 115.918 114.554 -0.092 0.000 2.827 114 T HA 0.579 4.928 4.350 -0.002 0.000 0.328 114 T C -0.222 174.530 174.700 0.087 0.000 1.598 114 T CA 0.398 62.484 62.100 -0.023 0.000 1.043 114 T CB 1.253 70.077 68.868 -0.073 0.000 1.447 114 T HN 1.135 nan 8.240 nan 0.000 0.491 115 G N 1.852 110.634 108.800 -0.029 0.000 2.598 115 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.244 115 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.244 115 G C -0.979 173.825 174.900 -0.159 0.000 1.302 115 G CA 0.334 45.392 45.100 -0.071 0.000 0.903 115 G HN 1.054 nan 8.290 nan 0.000 0.575 116 Y N 1.691 121.994 120.300 0.005 0.000 2.907 116 Y HA 0.431 4.980 4.550 -0.001 0.000 0.332 116 Y C 1.181 177.058 175.900 -0.038 0.000 1.211 116 Y CA -0.746 57.300 58.100 -0.090 0.000 1.387 116 Y CB -0.206 38.207 38.460 -0.078 0.000 1.396 116 Y HN 0.626 nan 8.280 nan 0.000 0.519 117 W N 1.170 122.458 121.300 -0.021 0.000 2.183 117 W HA 0.671 5.330 4.660 -0.002 0.000 0.348 117 W C -0.313 176.107 176.519 -0.164 0.000 1.257 117 W CA -0.738 56.584 57.345 -0.039 0.000 1.324 117 W CB 0.550 30.040 29.460 0.050 0.000 1.144 117 W HN 0.334 nan 8.180 nan 0.000 0.622 118 T N -2.863 111.675 114.554 -0.025 0.000 2.930 118 T HA 0.324 4.673 4.350 -0.002 0.000 0.290 118 T C 0.138 174.757 174.700 -0.135 0.000 1.052 118 T CA -0.691 61.278 62.100 -0.219 0.000 1.017 118 T CB 1.699 70.529 68.868 -0.064 0.000 1.137 118 T HN 0.554 nan 8.240 nan 0.000 0.511 119 W N 0.061 121.392 121.300 0.052 0.000 2.402 119 W HA 0.126 4.785 4.660 -0.002 0.000 0.286 119 W C 2.944 179.482 176.519 0.031 0.000 1.221 119 W CA 1.012 58.427 57.345 0.118 0.000 1.257 119 W CB -0.446 29.064 29.460 0.084 0.000 1.120 119 W HN 1.017 nan 8.180 nan 0.000 0.551 120 E N 0.692 120.990 120.200 0.164 0.000 2.150 120 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 120 E C 1.575 178.113 176.600 -0.104 0.000 0.985 120 E CA 1.682 58.109 56.400 0.046 0.000 0.814 120 E CB -0.856 28.859 29.700 0.026 0.000 0.752 120 E HN 0.566 nan 8.360 nan 0.000 0.466 121 Q N -0.633 119.029 119.800 -0.231 0.000 2.119 121 Q HA 0.058 4.397 4.340 -0.002 0.000 0.201 121 Q C 2.656 177.956 176.000 -1.167 0.000 0.972 121 Q CA 1.253 56.686 55.803 -0.617 0.000 0.847 121 Q CB -0.178 28.215 28.738 -0.575 0.000 0.903 121 Q HN 0.594 nan 8.270 nan 0.000 0.433 122 A N 0.691 123.073 122.820 -0.730 0.000 1.908 122 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 122 A C 2.042 179.703 177.584 0.128 0.000 1.181 122 A CA 1.789 53.694 52.037 -0.220 0.000 0.627 122 A CB -0.532 18.711 19.000 0.405 0.000 0.818 122 A HN 0.255 nan 8.150 nan 0.000 0.445 123 Q N -0.312 119.525 119.800 0.062 0.000 2.119 123 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 123 Q C 2.122 178.131 176.000 0.014 0.000 0.972 123 Q CA 2.009 57.853 55.803 0.069 0.000 0.847 123 Q CB -0.421 28.352 28.738 0.057 0.000 0.903 123 Q HN 0.754 nan 8.270 nan 0.000 0.433 124 Q N -1.351 118.388 119.800 -0.100 0.000 2.096 124 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 124 Q C 1.582 177.623 176.000 0.070 0.000 0.982 124 Q CA 1.454 57.214 55.803 -0.073 0.000 0.850 124 Q CB -0.187 28.445 28.738 -0.176 0.000 0.901 124 Q HN 0.523 nan 8.270 nan 0.000 0.422 125 W N 0.689 122.082 121.300 0.156 0.000 2.358 125 W HA -0.093 4.566 4.660 -0.002 0.000 0.303 125 W C 2.086 178.705 176.519 0.166 0.000 1.208 125 W CA 0.524 57.973 57.345 0.174 0.000 1.274 125 W CB -0.695 28.900 29.460 0.225 0.000 1.138 125 W HN 0.173 nan 8.180 nan 0.000 0.515 126 R N 0.532 121.233 120.500 0.334 0.000 2.073 126 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 126 R C 1.458 177.784 176.300 0.043 0.000 1.134 126 R CA 1.511 57.636 56.100 0.041 0.000 0.952 126 R CB -1.195 29.014 30.300 -0.152 0.000 0.850 126 R HN 0.161 nan 8.270 nan 0.000 0.433 127 D N 0.485 120.921 120.400 0.060 0.000 2.218 127 D HA -0.073 4.566 4.640 -0.002 0.000 0.204 127 D C 1.528 177.861 176.300 0.056 0.000 0.976 127 D CA 1.240 55.263 54.000 0.039 0.000 0.853 127 D CB -0.077 40.742 40.800 0.032 0.000 0.939 127 D HN 0.216 nan 8.370 nan 0.000 0.481 128 A N -0.397 122.483 122.820 0.100 0.000 2.167 128 A HA 0.370 4.689 4.320 -0.002 0.000 0.214 128 A C 1.767 179.399 177.584 0.079 0.000 1.151 128 A CA 1.231 53.328 52.037 0.100 0.000 0.735 128 A CB -0.056 19.035 19.000 0.151 0.000 0.802 128 A HN 0.264 nan 8.150 nan 0.000 0.467 129 G N -1.206 107.638 108.800 0.073 0.000 2.138 129 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.193 129 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.193 129 G C -0.098 174.832 174.900 0.050 0.000 0.998 129 G CA -0.074 45.049 45.100 0.039 0.000 0.668 129 G HN 0.246 nan 8.290 nan 0.000 0.516 130 I N 1.653 122.292 120.570 0.114 0.000 2.471 130 I HA 0.408 4.577 4.170 -0.002 0.000 0.286 130 I C 1.550 177.770 176.117 0.173 0.000 1.079 130 I CA 0.985 62.369 61.300 0.140 0.000 1.398 130 I CB 0.840 38.971 38.000 0.218 0.000 1.403 130 I HN 0.166 nan 8.210 nan 0.000 0.530 131 G N 6.252 115.102 108.800 0.083 0.000 3.192 131 G HA2 0.159 4.118 3.960 -0.002 0.000 0.239 131 G HA3 0.159 4.118 3.960 -0.002 0.000 0.239 131 G C 0.414 175.369 174.900 0.091 0.000 1.084 131 G CA -0.072 45.064 45.100 0.061 0.000 0.784 131 G HN 0.589 nan 8.290 nan 0.000 0.540 132 Q N 0.153 119.978 119.800 0.042 0.000 2.372 132 Q HA 0.560 4.899 4.340 -0.002 0.000 0.273 132 Q C -1.235 174.620 176.000 -0.241 0.000 1.078 132 Q CA -0.866 54.866 55.803 -0.119 0.000 0.806 132 Q CB 3.339 31.885 28.738 -0.321 0.000 1.332 132 Q HN 0.143 nan 8.270 nan 0.000 0.435 133 V N -1.615 118.104 119.914 -0.324 0.000 3.007 133 V HA 0.738 4.857 4.120 -0.002 0.000 0.311 133 V C -0.773 175.146 176.094 -0.291 0.000 1.120 133 V CA -0.851 61.160 62.300 -0.481 0.000 0.980 133 V CB 2.070 33.435 31.823 -0.764 0.000 1.033 133 V HN 0.489 nan 8.190 nan 0.000 0.429 134 V N 3.545 123.285 119.914 -0.290 0.000 2.350 134 V HA 0.341 4.460 4.120 -0.002 0.000 0.285 134 V C -0.851 175.170 176.094 -0.121 0.000 1.014 134 V CA -0.389 61.816 62.300 -0.158 0.000 0.831 134 V CB 1.072 32.804 31.823 -0.151 0.000 1.000 134 V HN 0.907 nan 8.190 nan 0.000 0.433 135 Y N 4.727 124.965 120.300 -0.104 0.000 2.504 135 Y HA 0.611 5.160 4.550 -0.001 0.000 0.351 135 Y C 0.444 176.426 175.900 0.137 0.000 0.988 135 Y CA -0.252 57.856 58.100 0.013 0.000 1.239 135 Y CB 0.575 39.098 38.460 0.105 0.000 1.128 135 Y HN 0.710 nan 8.280 nan 0.000 0.525 136 A N 7.150 129.910 122.820 -0.099 0.000 2.342 136 A HA 0.589 4.908 4.320 -0.002 0.000 0.323 136 A C -0.877 176.644 177.584 -0.105 0.000 1.125 136 A CA -1.050 50.996 52.037 0.015 0.000 0.785 136 A CB 0.890 19.857 19.000 -0.057 0.000 1.221 136 A HN 0.832 nan 8.150 nan 0.000 0.463 137 R N 2.196 122.659 120.500 -0.061 0.000 2.221 137 R HA 0.379 4.718 4.340 -0.002 0.000 0.327 137 R C 0.204 176.427 176.300 -0.130 0.000 1.033 137 R CA 0.016 55.958 56.100 -0.263 0.000 0.887 137 R CB 0.709 30.657 30.300 -0.587 0.000 1.057 137 R HN 0.787 nan 8.270 nan 0.000 0.455 138 S N 3.276 118.893 115.700 -0.138 0.000 2.537 138 S HA -0.026 4.443 4.470 -0.002 0.000 0.286 138 S C 1.398 175.956 174.600 -0.070 0.000 1.299 138 S CA -0.187 57.959 58.200 -0.091 0.000 1.067 138 S CB 0.900 64.043 63.200 -0.095 0.000 0.864 138 S HN 0.866 nan 8.310 nan 0.000 0.494 139 R N 2.951 123.427 120.500 -0.040 0.000 2.119 139 R HA -0.162 4.177 4.340 -0.002 0.000 0.246 139 R C 0.937 177.219 176.300 -0.030 0.000 1.146 139 R CA 2.458 58.544 56.100 -0.023 0.000 0.962 139 R CB -0.397 29.894 30.300 -0.015 0.000 0.863 139 R HN 0.776 nan 8.270 nan 0.000 0.442 140 D N -0.201 120.177 120.400 -0.037 0.000 2.162 140 D HA -0.064 4.575 4.640 -0.002 0.000 0.203 140 D C 1.765 178.040 176.300 -0.043 0.000 0.967 140 D CA 1.171 55.151 54.000 -0.033 0.000 0.840 140 D CB -0.161 40.621 40.800 -0.030 0.000 0.972 140 D HN 0.391 nan 8.370 nan 0.000 0.482 141 A N 1.318 124.100 122.820 -0.063 0.000 1.877 141 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 141 A C 2.182 179.720 177.584 -0.077 0.000 1.186 141 A CA 1.741 53.731 52.037 -0.078 0.000 0.620 141 A CB -0.767 18.165 19.000 -0.114 0.000 0.822 141 A HN 0.211 nan 8.150 nan 0.000 0.443 142 Q N -0.452 119.298 119.800 -0.082 0.000 2.061 142 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 142 Q C 2.170 178.150 176.000 -0.033 0.000 0.984 142 Q CA 1.878 57.641 55.803 -0.067 0.000 0.846 142 Q CB -0.372 28.338 28.738 -0.047 0.000 0.902 142 Q HN 0.592 nan 8.270 nan 0.000 0.421 143 A N 0.476 123.282 122.820 -0.024 0.000 2.019 143 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 143 A C 2.047 179.623 177.584 -0.014 0.000 1.164 143 A CA 1.486 53.516 52.037 -0.012 0.000 0.644 143 A CB -0.598 18.396 19.000 -0.010 0.000 0.805 143 A HN 0.523 nan 8.150 nan 0.000 0.449 144 A N -1.843 120.964 122.820 -0.022 0.000 2.259 144 A HA 0.432 4.751 4.320 -0.002 0.000 0.208 144 A C 1.602 179.174 177.584 -0.020 0.000 1.201 144 A CA 1.087 53.112 52.037 -0.020 0.000 0.824 144 A CB -0.891 18.095 19.000 -0.023 0.000 0.838 144 A HN 1.838 nan 8.150 nan 0.000 0.485 145 G N -1.626 107.161 108.800 -0.023 0.000 2.144 145 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.218 145 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.218 145 G C 0.126 175.007 174.900 -0.032 0.000 0.988 145 G CA -0.039 45.050 45.100 -0.018 0.000 0.659 145 G HN 0.682 nan 8.290 nan 0.000 0.522 146 V N 1.208 121.086 119.914 -0.060 0.000 2.529 146 V HA 0.533 4.652 4.120 -0.002 0.000 0.292 146 V C 0.966 176.988 176.094 -0.120 0.000 1.028 146 V CA 0.666 62.912 62.300 -0.091 0.000 1.074 146 V CB 0.997 32.744 31.823 -0.128 0.000 0.958 146 V HN 1.119 nan 8.190 nan 0.000 0.481 147 A N 5.271 128.040 122.820 -0.084 0.000 2.330 147 A HA 0.734 5.053 4.320 -0.002 0.000 0.329 147 A C -0.883 176.669 177.584 -0.054 0.000 1.135 147 A CA -0.776 51.234 52.037 -0.045 0.000 0.817 147 A CB 0.637 19.661 19.000 0.041 0.000 1.269 147 A HN 0.801 nan 8.150 nan 0.000 0.469 148 W N 0.418 121.786 121.300 0.114 0.000 2.170 148 W HA 0.472 5.132 4.660 -0.001 0.000 0.336 148 W C 0.868 177.428 176.519 0.067 0.000 1.283 148 W CA 1.655 59.084 57.345 0.139 0.000 1.224 148 W CB 0.986 30.550 29.460 0.174 0.000 1.132 148 W HN 1.055 nan 8.180 nan 0.000 0.571 149 G N -0.507 108.494 108.800 0.336 0.000 2.578 149 G HA2 0.375 4.334 3.960 -0.002 0.000 0.302 149 G HA3 0.375 4.334 3.960 -0.002 0.000 0.302 149 G C 0.327 175.317 174.900 0.149 0.000 1.243 149 G CA 0.091 45.295 45.100 0.174 0.000 0.843 149 G HN 0.432 nan 8.290 nan 0.000 0.486 150 E N -0.677 119.584 120.200 0.101 0.000 2.051 150 E HA 0.073 4.422 4.350 -0.002 0.000 0.192 150 E C 2.696 179.365 176.600 0.115 0.000 0.991 150 E CA 2.717 59.167 56.400 0.083 0.000 0.799 150 E CB -0.928 28.808 29.700 0.061 0.000 0.748 150 E HN 1.582 nan 8.360 nan 0.000 0.449 151 A N 1.379 124.281 122.820 0.136 0.000 1.972 151 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 151 A C 2.037 179.762 177.584 0.235 0.000 1.169 151 A CA 1.824 53.961 52.037 0.166 0.000 0.635 151 A CB -0.339 18.750 19.000 0.149 0.000 0.810 151 A HN 0.492 nan 8.150 nan 0.000 0.446 152 D N 0.211 120.779 120.400 0.280 0.000 2.097 152 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 152 D C 1.883 178.269 176.300 0.142 0.000 0.984 152 D CA 1.088 55.291 54.000 0.337 0.000 0.826 152 D CB -0.284 40.887 40.800 0.618 0.000 0.973 152 D HN 0.337 nan 8.370 nan 0.000 0.460 153 I N 1.451 122.112 120.570 0.152 0.000 2.226 153 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 153 I C 2.412 178.592 176.117 0.105 0.000 1.100 153 I CA 1.143 62.505 61.300 0.104 0.000 1.374 153 I CB -1.640 36.390 38.000 0.049 0.000 1.057 153 I HN -0.035 nan 8.210 nan 0.000 0.413 154 T N 1.387 116.014 114.554 0.122 0.000 2.708 154 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 154 T C 2.066 176.883 174.700 0.194 0.000 1.037 154 T CA 1.663 63.840 62.100 0.129 0.000 1.146 154 T CB -0.347 68.593 68.868 0.120 0.000 0.865 154 T HN 0.450 nan 8.240 nan 0.000 0.435 155 A N 0.947 123.938 122.820 0.285 0.000 1.902 155 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 155 A C 2.285 180.109 177.584 0.399 0.000 1.181 155 A CA 1.243 53.591 52.037 0.517 0.000 0.623 155 A CB -0.779 18.597 19.000 0.626 0.000 0.818 155 A HN 0.523 nan 8.150 nan 0.000 0.443 156 I N -0.666 119.950 120.570 0.076 0.000 2.252 156 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 156 I C 2.468 178.671 176.117 0.144 0.000 1.102 156 I CA 1.543 62.852 61.300 0.015 0.000 1.385 156 I CB -0.219 37.720 38.000 -0.101 0.000 1.064 156 I HN 0.275 nan 8.210 nan 0.000 0.414 157 K N 0.283 120.766 120.400 0.139 0.000 2.057 157 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 157 K C 2.279 178.961 176.600 0.136 0.000 1.049 157 K CA 1.288 57.651 56.287 0.126 0.000 0.931 157 K CB -0.202 32.356 32.500 0.096 0.000 0.714 157 K HN 0.181 nan 8.250 nan 0.000 0.440 158 R N 1.064 121.658 120.500 0.156 0.000 2.092 158 R HA -0.069 4.270 4.340 -0.002 0.000 0.231 158 R C 2.133 178.591 176.300 0.264 0.000 1.119 158 R CA 0.935 57.090 56.100 0.092 0.000 0.970 158 R CB -0.117 30.101 30.300 -0.138 0.000 0.864 158 R HN 0.113 nan 8.270 nan 0.000 0.440 159 L N -0.228 121.271 121.223 0.459 0.000 2.056 159 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 159 L C 2.630 179.759 176.870 0.432 0.000 1.078 159 L CA 1.448 56.633 54.840 0.576 0.000 0.749 159 L CB -0.499 41.842 42.059 0.470 0.000 0.901 159 L HN 0.244 nan 8.230 nan 0.000 0.433 160 S N -0.214 115.643 115.700 0.262 0.000 2.356 160 S HA -0.216 4.253 4.470 -0.002 0.000 0.223 160 S C 1.653 176.321 174.600 0.114 0.000 1.032 160 S CA 1.723 60.024 58.200 0.169 0.000 1.005 160 S CB -0.240 63.031 63.200 0.119 0.000 0.867 160 S HN 0.400 nan 8.310 nan 0.000 0.449 161 D N 1.009 121.469 120.400 0.101 0.000 2.218 161 D HA -0.030 4.609 4.640 -0.002 0.000 0.204 161 D C 1.712 178.026 176.300 0.024 0.000 0.976 161 D CA 0.932 54.960 54.000 0.047 0.000 0.853 161 D CB -0.314 40.503 40.800 0.029 0.000 0.939 161 D HN 0.496 nan 8.370 nan 0.000 0.481 162 M N -0.918 118.718 119.600 0.060 0.000 2.630 162 M HA 0.068 4.547 4.480 -0.002 0.000 0.254 162 M C 1.225 177.411 176.300 -0.191 0.000 1.092 162 M CA 0.921 56.209 55.300 -0.021 0.000 1.087 162 M CB 0.350 33.007 32.600 0.095 0.000 1.453 162 M HN 0.159 nan 8.290 nan 0.000 0.509 163 G N 0.171 108.890 108.800 -0.135 0.000 2.179 163 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 163 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 163 G C -0.035 174.744 174.900 -0.203 0.000 0.990 163 G CA -0.693 44.298 45.100 -0.181 0.000 0.646 163 G HN 0.387 nan 8.290 nan 0.000 0.517 164 F N 1.567 121.526 119.950 0.016 0.000 2.429 164 F HA 0.468 4.994 4.527 -0.002 0.000 0.348 164 F C 1.221 176.975 175.800 -0.077 0.000 1.109 164 F CA -0.252 57.732 58.000 -0.026 0.000 1.232 164 F CB 0.790 39.798 39.000 0.014 0.000 1.157 164 F HN -0.167 nan 8.300 nan 0.000 0.564 165 K N 2.353 122.781 120.400 0.047 0.000 2.297 165 K HA 0.382 4.701 4.320 -0.002 0.000 0.286 165 K C -0.955 175.626 176.600 -0.032 0.000 1.053 165 K CA -0.416 55.804 56.287 -0.112 0.000 0.940 165 K CB 1.094 33.294 32.500 -0.500 0.000 1.019 165 K HN 0.305 nan 8.250 nan 0.000 0.475 166 V N 3.189 123.101 119.914 -0.003 0.000 2.394 166 V HA 0.170 4.289 4.120 -0.002 0.000 0.282 166 V C 0.142 176.183 176.094 -0.087 0.000 1.031 166 V CA -0.708 61.574 62.300 -0.029 0.000 0.881 166 V CB 1.614 33.434 31.823 -0.004 0.000 0.982 166 V HN 0.741 nan 8.190 nan 0.000 0.451 167 T N 4.506 119.002 114.554 -0.096 0.000 2.875 167 T HA 0.574 4.923 4.350 -0.002 0.000 0.284 167 T C -0.257 174.359 174.700 -0.141 0.000 0.995 167 T CA -0.252 61.755 62.100 -0.154 0.000 1.060 167 T CB 1.581 70.395 68.868 -0.090 0.000 0.967 167 T HN 0.381 nan 8.240 nan 0.000 0.476 168 V N 2.730 122.489 119.914 -0.258 0.000 2.555 168 V HA 0.825 4.944 4.120 -0.002 0.000 0.302 168 V C 0.229 176.325 176.094 0.003 0.000 1.038 168 V CA -0.473 61.729 62.300 -0.163 0.000 0.887 168 V CB 1.927 33.410 31.823 -0.567 0.000 0.991 168 V HN 1.003 nan 8.190 nan 0.000 0.434 169 T N 2.020 116.692 114.554 0.198 0.000 2.830 169 T HA 0.707 5.056 4.350 -0.002 0.000 0.322 169 T C -0.657 174.312 174.700 0.448 0.000 1.501 169 T CA 0.216 62.461 62.100 0.242 0.000 1.036 169 T CB 1.738 70.674 68.868 0.114 0.000 1.379 169 T HN 1.774 nan 8.240 nan 0.000 0.493 170 G N 0.744 109.765 108.800 0.368 0.000 2.492 170 G HA2 0.453 4.412 3.960 -0.002 0.000 0.283 170 G HA3 0.453 4.412 3.960 -0.002 0.000 0.283 170 G C 0.772 175.873 174.900 0.335 0.000 1.274 170 G CA 0.513 45.785 45.100 0.286 0.000 1.215 170 G HN 1.978 nan 8.290 nan 0.000 0.598 171 G N 0.190 109.120 108.800 0.217 0.000 2.283 171 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.280 171 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.280 171 G C 0.723 175.803 174.900 0.299 0.000 1.029 171 G CA 0.574 45.801 45.100 0.211 0.000 0.840 171 G HN 1.462 nan 8.290 nan 0.000 0.505 172 L N -0.106 121.306 121.223 0.314 0.000 2.499 172 L HA 0.396 4.735 4.340 -0.002 0.000 0.273 172 L C 1.045 178.115 176.870 0.334 0.000 1.195 172 L CA 0.551 55.582 54.840 0.318 0.000 0.882 172 L CB 0.617 42.824 42.059 0.245 0.000 1.133 172 L HN 0.439 nan 8.230 nan 0.000 0.483 173 A N 2.790 125.772 122.820 0.270 0.000 2.322 173 A HA 0.443 4.762 4.320 -0.002 0.000 0.327 173 A C 0.490 178.055 177.584 -0.032 0.000 1.134 173 A CA -0.703 51.450 52.037 0.193 0.000 0.831 173 A CB 1.117 20.186 19.000 0.114 0.000 1.288 173 A HN 0.667 nan 8.150 nan 0.000 0.472 174 L N 0.774 121.790 121.223 -0.344 0.000 2.021 174 L HA -0.222 4.117 4.340 -0.002 0.000 0.215 174 L C 2.489 179.179 176.870 -0.300 0.000 1.074 174 L CA 2.911 57.367 54.840 -0.640 0.000 0.760 174 L CB -0.582 41.139 42.059 -0.564 0.000 0.889 174 L HN 0.925 nan 8.230 nan 0.000 0.433 175 E N -2.015 118.094 120.200 -0.151 0.000 2.409 175 E HA -0.205 4.144 4.350 -0.002 0.000 0.198 175 E C 0.984 177.553 176.600 -0.051 0.000 1.024 175 E CA 1.117 57.465 56.400 -0.086 0.000 0.861 175 E CB -0.403 29.272 29.700 -0.042 0.000 0.788 175 E HN 0.556 nan 8.360 nan 0.000 0.521 176 D N 1.283 121.668 120.400 -0.026 0.000 2.277 176 D HA -0.016 4.623 4.640 -0.002 0.000 0.208 176 D C 2.130 178.447 176.300 0.027 0.000 0.962 176 D CA 0.425 54.434 54.000 0.015 0.000 0.865 176 D CB 0.030 40.878 40.800 0.081 0.000 0.939 176 D HN 0.298 nan 8.370 nan 0.000 0.510 177 L N 0.870 122.069 121.223 -0.039 0.000 2.046 177 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 177 L C -0.463 176.483 176.870 0.126 0.000 1.077 177 L CA 1.242 56.092 54.840 0.017 0.000 0.747 177 L CB -1.786 40.193 42.059 -0.134 0.000 0.896 177 L HN 0.008 nan 8.230 nan 0.000 0.432 178 P HA -0.159 nan 4.420 nan 0.000 0.221 178 P C 1.798 179.014 177.300 -0.140 0.000 1.145 178 P CA 1.152 64.195 63.100 -0.095 0.000 0.795 178 P CB 0.003 31.640 31.700 -0.105 0.000 0.775 179 L N -2.757 118.322 121.223 -0.240 0.000 2.127 179 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 179 L C 1.561 178.101 176.870 -0.550 0.000 1.089 179 L CA 1.448 55.995 54.840 -0.488 0.000 0.757 179 L CB -0.849 40.721 42.059 -0.815 0.000 0.899 179 L HN -0.018 nan 8.230 nan 0.000 0.434 180 F N -0.797 119.208 119.950 0.092 0.000 2.695 180 F HA 0.180 4.706 4.527 -0.002 0.000 0.303 180 F C 1.286 177.228 175.800 0.237 0.000 1.091 180 F CA -0.489 57.651 58.000 0.233 0.000 1.300 180 F CB -0.092 39.190 39.000 0.470 0.000 1.071 180 F HN -0.148 nan 8.300 nan 0.000 0.578 181 K N 0.800 121.207 120.400 0.012 0.000 2.527 181 K HA 0.219 4.538 4.320 -0.002 0.000 0.278 181 K C 1.333 177.833 176.600 -0.166 0.000 0.981 181 K CA 1.188 57.232 56.287 -0.405 0.000 1.009 181 K CB 0.217 32.461 32.500 -0.426 0.000 0.895 181 K HN 0.435 nan 8.250 nan 0.000 0.493 182 G N 3.163 111.829 108.800 -0.224 0.000 2.199 182 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 182 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 182 G C 0.095 175.082 174.900 0.145 0.000 0.982 182 G CA 0.255 45.336 45.100 -0.032 0.000 0.632 182 G HN 0.571 nan 8.290 nan 0.000 0.529 183 I N 2.147 122.903 120.570 0.309 0.000 2.412 183 I HA 0.350 4.519 4.170 -0.002 0.000 0.296 183 I C -1.861 174.506 176.117 0.416 0.000 0.987 183 I CA -2.561 58.928 61.300 0.315 0.000 1.180 183 I CB 2.010 40.190 38.000 0.299 0.000 1.340 183 I HN -0.149 nan 8.210 nan 0.000 0.455 184 P HA 0.145 nan 4.420 nan 0.000 0.230 184 P C -0.259 177.045 177.300 0.006 0.000 1.791 184 P CA -0.177 63.016 63.100 0.155 0.000 1.020 184 P CB -0.440 31.326 31.700 0.111 0.000 1.977 185 I N 1.768 122.272 120.570 -0.110 0.000 2.683 185 I HA -0.077 4.092 4.170 -0.002 0.000 0.286 185 I C 2.194 178.110 176.117 -0.335 0.000 1.175 185 I CA 0.313 61.407 61.300 -0.344 0.000 1.429 185 I CB -0.495 37.048 38.000 -0.762 0.000 1.371 185 I HN 0.418 nan 8.210 nan 0.000 0.569 186 H N 6.052 124.924 119.070 -0.330 0.000 2.363 186 H HA 0.125 4.680 4.556 -0.002 0.000 0.301 186 H C -0.358 174.807 175.328 -0.271 0.000 1.074 186 H CA 0.867 56.773 56.048 -0.237 0.000 1.354 186 H CB 0.891 30.561 29.762 -0.153 0.000 1.397 186 H HN 0.351 nan 8.280 nan 0.000 0.516 187 V N 0.830 120.482 119.914 -0.435 0.000 2.891 187 V HA 0.199 4.318 4.120 -0.002 0.000 0.304 187 V C -1.342 174.444 176.094 -0.512 0.000 1.171 187 V CA -0.677 61.373 62.300 -0.417 0.000 0.943 187 V CB 2.085 33.747 31.823 -0.270 0.000 1.037 187 V HN 0.122 nan 8.190 nan 0.000 0.427 188 F N 4.027 123.844 119.950 -0.221 0.000 2.436 188 F HA 0.639 5.165 4.527 -0.002 0.000 0.340 188 F C 0.305 175.995 175.800 -0.183 0.000 1.113 188 F CA -0.563 57.315 58.000 -0.203 0.000 1.022 188 F CB 1.562 40.462 39.000 -0.166 0.000 1.128 188 F HN 0.244 nan 8.300 nan 0.000 0.466 189 I N 3.249 123.841 120.570 0.037 0.000 2.385 189 I HA 0.604 4.773 4.170 -0.002 0.000 0.294 189 I C -0.225 175.832 176.117 -0.100 0.000 0.988 189 I CA -0.681 60.592 61.300 -0.046 0.000 1.265 189 I CB 1.459 39.444 38.000 -0.023 0.000 1.388 189 I HN 0.613 nan 8.210 nan 0.000 0.480 190 A N 4.205 126.891 122.820 -0.224 0.000 2.353 190 A HA 0.723 5.042 4.320 -0.002 0.000 0.299 190 A C 0.268 177.746 177.584 -0.176 0.000 1.089 190 A CA -0.315 51.553 52.037 -0.281 0.000 0.736 190 A CB 1.292 19.862 19.000 -0.717 0.000 1.195 190 A HN 0.877 nan 8.150 nan 0.000 0.447 191 G N 0.946 109.694 108.800 -0.088 0.000 2.600 191 G HA2 0.086 4.045 3.960 -0.002 0.000 0.225 191 G HA3 0.086 4.045 3.960 -0.002 0.000 0.225 191 G C 1.223 176.099 174.900 -0.040 0.000 1.623 191 G CA 0.154 45.217 45.100 -0.060 0.000 0.903 191 G HN 0.678 nan 8.290 nan 0.000 0.574 192 R N 0.414 120.911 120.500 -0.006 0.000 2.103 192 R HA -0.056 4.283 4.340 -0.002 0.000 0.242 192 R C 2.883 179.201 176.300 0.030 0.000 1.142 192 R CA 1.598 57.706 56.100 0.014 0.000 0.960 192 R CB -0.454 29.864 30.300 0.031 0.000 0.858 192 R HN 0.290 nan 8.270 nan 0.000 0.439 193 S N 0.254 115.984 115.700 0.050 0.000 2.419 193 S HA -0.052 4.417 4.470 -0.002 0.000 0.233 193 S C 1.775 176.435 174.600 0.100 0.000 1.016 193 S CA 0.945 59.217 58.200 0.120 0.000 0.974 193 S CB -0.040 63.310 63.200 0.249 0.000 0.786 193 S HN 0.228 nan 8.310 nan 0.000 0.492 194 I N 0.194 120.762 120.570 -0.004 0.000 2.512 194 I HA 0.018 4.187 4.170 -0.002 0.000 0.247 194 I C 2.467 178.581 176.117 -0.005 0.000 1.094 194 I CA 0.446 61.737 61.300 -0.015 0.000 1.427 194 I CB -0.188 37.752 38.000 -0.101 0.000 1.149 194 I HN 0.065 nan 8.210 nan 0.000 0.438 195 R N 0.894 121.383 120.500 -0.018 0.000 2.096 195 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 195 R C 0.843 177.145 176.300 0.003 0.000 1.127 195 R CA 1.304 57.397 56.100 -0.012 0.000 0.968 195 R CB -0.252 30.037 30.300 -0.019 0.000 0.861 195 R HN 0.350 nan 8.270 nan 0.000 0.440 196 D N -0.035 120.372 120.400 0.012 0.000 2.349 196 D HA 0.135 4.774 4.640 -0.002 0.000 0.214 196 D C 0.095 176.411 176.300 0.026 0.000 1.063 196 D CA 0.075 54.086 54.000 0.018 0.000 0.847 196 D CB 0.337 41.149 40.800 0.020 0.000 0.933 196 D HN 0.147 nan 8.370 nan 0.000 0.513 197 A N 0.579 123.419 122.820 0.033 0.000 2.366 197 A HA 0.492 4.811 4.320 -0.002 0.000 0.249 197 A C 1.688 179.289 177.584 0.029 0.000 1.084 197 A CA 0.275 52.335 52.037 0.039 0.000 0.794 197 A CB 0.614 19.646 19.000 0.054 0.000 1.034 197 A HN 0.128 nan 8.150 nan 0.000 0.491 198 A N 0.905 123.741 122.820 0.027 0.000 1.948 198 A HA 0.044 4.363 4.320 -0.002 0.000 0.220 198 A C 1.511 179.108 177.584 0.021 0.000 1.177 198 A CA 2.201 54.251 52.037 0.021 0.000 0.636 198 A CB -0.368 18.643 19.000 0.019 0.000 0.815 198 A HN 1.375 nan 8.150 nan 0.000 0.449 199 S N -1.101 114.614 115.700 0.025 0.000 2.542 199 S HA 0.507 4.976 4.470 -0.002 0.000 0.245 199 S C -2.115 172.503 174.600 0.030 0.000 1.325 199 S CA -1.415 56.800 58.200 0.024 0.000 1.176 199 S CB 1.035 64.249 63.200 0.023 0.000 1.045 199 S HN 0.040 nan 8.310 nan 0.000 0.481 200 P HA -0.140 nan 4.420 nan 0.000 0.216 200 P C 1.541 178.855 177.300 0.022 0.000 1.153 200 P CA 0.883 63.996 63.100 0.021 0.000 0.858 200 P CB 0.153 31.858 31.700 0.009 0.000 0.789 201 V N -0.120 119.805 119.914 0.019 0.000 2.295 201 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 201 V C 2.512 178.625 176.094 0.031 0.000 1.049 201 V CA 2.152 64.462 62.300 0.018 0.000 1.024 201 V CB -1.086 30.745 31.823 0.015 0.000 0.648 201 V HN 0.114 nan 8.190 nan 0.000 0.447 202 E N 0.327 120.547 120.200 0.034 0.000 2.150 202 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 202 E C 2.113 178.752 176.600 0.064 0.000 0.985 202 E CA 1.335 57.759 56.400 0.040 0.000 0.814 202 E CB -0.458 29.260 29.700 0.030 0.000 0.752 202 E HN 0.511 nan 8.360 nan 0.000 0.466 203 A N 0.885 123.754 122.820 0.081 0.000 1.883 203 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 203 A C 2.458 180.185 177.584 0.237 0.000 1.186 203 A CA 2.286 54.413 52.037 0.149 0.000 0.624 203 A CB -1.120 17.968 19.000 0.147 0.000 0.822 203 A HN 0.364 nan 8.150 nan 0.000 0.444 204 A N -0.286 122.616 122.820 0.136 0.000 1.877 204 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 204 A C 2.247 179.913 177.584 0.136 0.000 1.186 204 A CA 1.643 53.743 52.037 0.106 0.000 0.620 204 A CB -0.493 18.515 19.000 0.013 0.000 0.822 204 A HN 0.563 nan 8.150 nan 0.000 0.443 205 R N -0.734 119.821 120.500 0.093 0.000 2.096 205 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 205 R C 2.454 178.804 176.300 0.083 0.000 1.127 205 R CA 1.571 57.716 56.100 0.074 0.000 0.968 205 R CB -0.306 30.022 30.300 0.046 0.000 0.861 205 R HN 0.690 nan 8.270 nan 0.000 0.440 206 Q N -0.364 119.487 119.800 0.085 0.000 2.084 206 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 206 Q C 1.782 177.786 176.000 0.007 0.000 0.978 206 Q CA 1.479 57.297 55.803 0.024 0.000 0.844 206 Q CB -0.113 28.614 28.738 -0.018 0.000 0.898 206 Q HN 0.253 nan 8.270 nan 0.000 0.426 207 F N 1.219 121.161 119.950 -0.013 0.000 2.095 207 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 207 F C 2.327 178.126 175.800 -0.001 0.000 1.104 207 F CA 1.247 59.232 58.000 -0.025 0.000 1.232 207 F CB -0.054 38.923 39.000 -0.038 0.000 0.987 207 F HN -0.069 nan 8.300 nan 0.000 0.475 208 K N 0.173 120.689 120.400 0.194 0.000 2.057 208 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 208 K C 2.165 178.824 176.600 0.099 0.000 1.049 208 K CA 1.235 57.597 56.287 0.124 0.000 0.931 208 K CB -0.412 32.139 32.500 0.085 0.000 0.714 208 K HN 0.294 nan 8.250 nan 0.000 0.440 209 R N 0.160 120.703 120.500 0.072 0.000 2.081 209 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 209 R C 2.577 178.909 176.300 0.054 0.000 1.131 209 R CA 1.463 57.594 56.100 0.051 0.000 0.960 209 R CB -0.360 29.956 30.300 0.026 0.000 0.856 209 R HN 0.099 nan 8.270 nan 0.000 0.436 210 S N 0.667 116.388 115.700 0.034 0.000 2.368 210 S HA -0.057 4.412 4.470 -0.002 0.000 0.224 210 S C 1.947 176.630 174.600 0.138 0.000 1.029 210 S CA 0.833 59.050 58.200 0.027 0.000 0.988 210 S CB -0.079 63.080 63.200 -0.069 0.000 0.838 210 S HN 0.189 nan 8.310 nan 0.000 0.462 211 I N 1.615 122.305 120.570 0.199 0.000 2.179 211 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 211 I C 2.788 179.132 176.117 0.378 0.000 1.088 211 I CA 1.196 62.724 61.300 0.379 0.000 1.357 211 I CB -0.503 37.641 38.000 0.240 0.000 1.051 211 I HN 0.380 nan 8.210 nan 0.000 0.409 212 A N 0.052 123.001 122.820 0.216 0.000 1.972 212 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 212 A C 2.180 179.855 177.584 0.153 0.000 1.169 212 A CA 2.026 54.166 52.037 0.172 0.000 0.635 212 A CB -0.460 18.605 19.000 0.108 0.000 0.810 212 A HN 0.402 nan 8.150 nan 0.000 0.446 213 E N 0.015 120.286 120.200 0.119 0.000 2.051 213 E HA -0.018 4.331 4.350 -0.002 0.000 0.189 213 E C 1.852 178.473 176.600 0.035 0.000 0.979 213 E CA 0.968 57.405 56.400 0.062 0.000 0.803 213 E CB -0.336 29.381 29.700 0.029 0.000 0.761 213 E HN 0.557 nan 8.360 nan 0.000 0.451 214 L N -0.792 120.458 121.223 0.045 0.000 2.141 214 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 214 L C 1.676 178.349 176.870 -0.329 0.000 1.094 214 L CA 0.728 55.459 54.840 -0.182 0.000 0.763 214 L CB -0.206 41.680 42.059 -0.289 0.000 0.908 214 L HN 0.317 nan 8.230 nan 0.000 0.437 215 W N -0.103 121.237 121.300 0.066 0.000 3.005 215 W HA 0.305 4.965 4.660 -0.000 0.000 0.374 215 W C 0.999 177.550 176.519 0.053 0.000 1.076 215 W CA -0.167 57.220 57.345 0.071 0.000 1.794 215 W CB 0.063 29.581 29.460 0.096 0.000 1.113 215 W HN -0.018 nan 8.180 nan 0.000 0.584 216 G N 0.000 108.909 108.800 0.181 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 216 G CA 0.000 45.173 45.100 0.122 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925