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 1q6r_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 QVVYHRSRDA 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 0.000 174.621 174.600 0.034 0.000 1.055 2 S CA 0.000 58.239 58.200 0.066 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 L N 3.128 124.373 121.223 0.036 0.000 2.559 3 L HA 0.194 4.533 4.340 -0.001 0.000 0.282 3 L C -1.960 174.812 176.870 -0.163 0.000 1.232 3 L CA -1.120 53.709 54.840 -0.018 0.000 0.885 3 L CB -0.042 42.042 42.059 0.042 0.000 1.131 3 L HN 0.423 nan 8.230 nan 0.000 0.498 4 P HA -0.011 nan 4.420 nan 0.000 0.263 4 P C -0.276 176.898 177.300 -0.211 0.000 1.175 4 P CA 0.567 63.415 63.100 -0.419 0.000 0.761 4 P CB 0.460 31.752 31.700 -0.680 0.000 0.794 5 M N 2.178 121.641 119.600 -0.228 0.000 2.283 5 M HA 0.294 4.773 4.480 -0.001 0.000 0.314 5 M C 0.080 176.303 176.300 -0.128 0.000 1.153 5 M CA -0.681 54.524 55.300 -0.159 0.000 1.084 5 M CB 0.524 33.010 32.600 -0.190 0.000 1.468 5 M HN 0.171 nan 8.290 nan 0.000 0.474 6 L N 1.997 123.161 121.223 -0.098 0.000 2.296 6 L HA 0.375 4.714 4.340 -0.001 0.000 0.286 6 L C -0.735 176.050 176.870 -0.142 0.000 1.023 6 L CA 0.087 54.862 54.840 -0.107 0.000 0.812 6 L CB 1.437 43.442 42.059 -0.090 0.000 1.223 6 L HN 0.671 nan 8.230 nan 0.000 0.421 7 Q N 3.656 123.364 119.800 -0.154 0.000 2.333 7 Q HA 0.551 4.890 4.340 -0.001 0.000 0.267 7 Q C -1.777 174.124 176.000 -0.165 0.000 1.012 7 Q CA -0.673 55.039 55.803 -0.151 0.000 0.824 7 Q CB 2.260 30.928 28.738 -0.115 0.000 1.290 7 Q HN 0.611 nan 8.270 nan 0.000 0.449 8 V N 3.326 123.146 119.914 -0.157 0.000 2.439 8 V HA 0.754 4.873 4.120 -0.001 0.000 0.282 8 V C -0.714 175.312 176.094 -0.113 0.000 1.039 8 V CA -0.255 61.959 62.300 -0.144 0.000 0.913 8 V CB 1.156 32.897 31.823 -0.136 0.000 0.983 8 V HN 0.893 nan 8.190 nan 0.000 0.460 9 A N 7.517 130.280 122.820 -0.094 0.000 2.269 9 A HA 0.634 4.953 4.320 -0.001 0.000 0.302 9 A C -0.282 177.269 177.584 -0.055 0.000 1.266 9 A CA -0.489 51.508 52.037 -0.066 0.000 0.894 9 A CB 0.133 19.104 19.000 -0.050 0.000 1.147 9 A HN 0.902 nan 8.150 nan 0.000 0.537 10 L N 3.384 124.575 121.223 -0.053 0.000 2.389 10 L HA 0.217 4.556 4.340 -0.001 0.000 0.265 10 L C -0.383 176.462 176.870 -0.043 0.000 1.167 10 L CA -0.288 54.523 54.840 -0.047 0.000 1.045 10 L CB 0.238 42.269 42.059 -0.047 0.000 1.351 10 L HN 0.592 nan 8.230 nan 0.000 0.419 11 D N 1.895 122.275 120.400 -0.033 0.000 3.134 11 D HA 0.145 4.784 4.640 -0.001 0.000 0.248 11 D C 0.026 176.307 176.300 -0.031 0.000 1.273 11 D CA 0.138 54.122 54.000 -0.027 0.000 0.904 11 D CB 0.245 41.038 40.800 -0.012 0.000 1.089 11 D HN 0.460 nan 8.370 nan 0.000 0.478 12 N N 0.358 119.032 118.700 -0.044 0.000 2.466 12 N HA 0.143 4.882 4.740 -0.001 0.000 0.294 12 N C 1.032 176.508 175.510 -0.056 0.000 1.129 12 N CA -0.381 52.639 53.050 -0.050 0.000 0.931 12 N CB 1.792 40.238 38.487 -0.068 0.000 1.193 12 N HN 0.099 nan 8.380 nan 0.000 0.500 13 Q N -0.336 119.433 119.800 -0.052 0.000 2.398 13 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 13 Q C 0.176 176.137 176.000 -0.064 0.000 0.932 13 Q CA 0.676 56.448 55.803 -0.051 0.000 0.916 13 Q CB 0.378 29.093 28.738 -0.038 0.000 1.024 13 Q HN 0.697 nan 8.270 nan 0.000 0.504 14 T N -4.166 110.337 114.554 -0.084 0.000 2.864 14 T HA 0.333 4.682 4.350 -0.001 0.000 0.299 14 T C 0.677 175.268 174.700 -0.181 0.000 1.166 14 T CA -0.840 61.197 62.100 -0.106 0.000 1.007 14 T CB 1.265 70.085 68.868 -0.081 0.000 1.219 14 T HN -0.253 nan 8.240 nan 0.000 0.506 15 M N 1.755 121.210 119.600 -0.241 0.000 2.175 15 M HA -0.020 4.460 4.480 -0.001 0.000 0.264 15 M C 2.029 177.927 176.300 -0.670 0.000 1.063 15 M CA 1.572 56.569 55.300 -0.506 0.000 1.119 15 M CB -1.339 30.972 32.600 -0.481 0.000 1.377 15 M HN 0.913 nan 8.290 nan 0.000 0.415 16 D N -1.255 118.961 120.400 -0.306 0.000 2.178 16 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 16 D C 1.960 178.211 176.300 -0.081 0.000 0.974 16 D CA 1.577 55.504 54.000 -0.122 0.000 0.841 16 D CB -0.499 40.301 40.800 0.000 0.000 0.953 16 D HN 0.300 nan 8.370 nan 0.000 0.478 17 S N 0.669 116.307 115.700 -0.103 0.000 2.368 17 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 17 S C 2.258 176.818 174.600 -0.067 0.000 1.030 17 S CA 1.606 59.769 58.200 -0.063 0.000 0.999 17 S CB -0.454 62.712 63.200 -0.056 0.000 0.844 17 S HN 0.420 nan 8.310 nan 0.000 0.459 18 A N 0.380 123.110 122.820 -0.149 0.000 1.908 18 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 18 A C 1.961 179.558 177.584 0.023 0.000 1.181 18 A CA 1.720 53.689 52.037 -0.113 0.000 0.627 18 A CB -1.129 17.750 19.000 -0.201 0.000 0.818 18 A HN 0.693 nan 8.150 nan 0.000 0.445 19 Y N 0.247 120.566 120.300 0.032 0.000 2.421 19 Y HA -0.084 4.465 4.550 -0.002 0.000 0.292 19 Y C 2.238 178.162 175.900 0.040 0.000 1.136 19 Y CA 0.772 58.904 58.100 0.054 0.000 1.255 19 Y CB -0.839 37.649 38.460 0.048 0.000 0.991 19 Y HN 0.489 nan 8.280 nan 0.000 0.552 20 E N -0.770 119.523 120.200 0.155 0.000 2.153 20 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 20 E C 1.911 178.553 176.600 0.069 0.000 0.988 20 E CA 1.748 58.203 56.400 0.091 0.000 0.811 20 E CB -0.073 29.658 29.700 0.052 0.000 0.746 20 E HN 0.375 nan 8.360 nan 0.000 0.466 21 T N -0.195 114.395 114.554 0.060 0.000 2.814 21 T HA -0.115 4.234 4.350 -0.001 0.000 0.254 21 T C 2.208 176.925 174.700 0.028 0.000 1.037 21 T CA 1.653 63.772 62.100 0.031 0.000 1.143 21 T CB -0.376 68.495 68.868 0.005 0.000 0.866 21 T HN 0.378 nan 8.240 nan 0.000 0.431 22 T N 2.196 116.791 114.554 0.068 0.000 2.867 22 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 22 T C 1.996 176.715 174.700 0.032 0.000 1.057 22 T CA 1.086 63.188 62.100 0.002 0.000 1.136 22 T CB -0.439 68.473 68.868 0.073 0.000 0.874 22 T HN 0.570 nan 8.240 nan 0.000 0.466 23 R N 1.189 121.757 120.500 0.113 0.000 2.152 23 R HA 0.082 4.421 4.340 -0.001 0.000 0.232 23 R C 2.215 178.544 176.300 0.047 0.000 1.117 23 R CA 1.267 57.426 56.100 0.099 0.000 0.981 23 R CB -0.815 29.537 30.300 0.087 0.000 0.870 23 R HN 0.393 nan 8.270 nan 0.000 0.451 24 L N 0.496 121.734 121.223 0.025 0.000 2.145 24 L HA 0.090 4.430 4.340 -0.001 0.000 0.201 24 L C 1.668 178.529 176.870 -0.015 0.000 1.075 24 L CA 0.503 55.349 54.840 0.009 0.000 0.773 24 L CB -0.109 41.957 42.059 0.012 0.000 0.936 24 L HN 0.294 nan 8.230 nan 0.000 0.451 25 I N -3.811 116.730 120.570 -0.048 0.000 4.154 25 I HA 0.370 4.539 4.170 -0.001 0.000 0.334 25 I C 1.958 177.993 176.117 -0.137 0.000 1.371 25 I CA -0.206 61.051 61.300 -0.071 0.000 1.110 25 I CB -0.755 37.207 38.000 -0.063 0.000 1.085 25 I HN -0.090 nan 8.210 nan 0.000 0.398 26 A N 1.005 123.696 122.820 -0.216 0.000 1.940 26 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 26 A C 1.935 179.386 177.584 -0.221 0.000 1.176 26 A CA 1.702 53.498 52.037 -0.401 0.000 0.631 26 A CB -0.464 18.032 19.000 -0.841 0.000 0.814 26 A HN 0.443 nan 8.150 nan 0.000 0.446 27 E N -0.154 119.991 120.200 -0.093 0.000 2.489 27 E HA 0.015 4.365 4.350 -0.001 0.000 0.193 27 E C 0.701 177.287 176.600 -0.023 0.000 1.057 27 E CA 0.202 56.592 56.400 -0.016 0.000 0.866 27 E CB 0.146 29.866 29.700 0.034 0.000 0.916 27 E HN 0.639 nan 8.360 nan 0.000 0.500 28 E N 0.139 120.309 120.200 -0.048 0.000 2.489 28 E HA 0.066 4.415 4.350 -0.001 0.000 0.204 28 E C 0.978 177.549 176.600 -0.048 0.000 1.006 28 E CA 0.032 56.413 56.400 -0.032 0.000 0.936 28 E CB 1.065 30.752 29.700 -0.022 0.000 1.002 28 E HN 0.090 nan 8.360 nan 0.000 0.488 29 V N -2.076 117.786 119.914 -0.086 0.000 3.113 29 V HA 0.434 4.553 4.120 -0.001 0.000 0.316 29 V C 0.440 176.463 176.094 -0.119 0.000 1.125 29 V CA -0.765 61.471 62.300 -0.107 0.000 1.026 29 V CB 2.251 33.989 31.823 -0.141 0.000 1.080 29 V HN -0.268 nan 8.190 nan 0.000 0.444 30 D N 0.615 120.938 120.400 -0.128 0.000 2.262 30 D HA 0.287 4.926 4.640 -0.001 0.000 0.212 30 D C 0.329 176.508 176.300 -0.202 0.000 0.964 30 D CA 1.349 55.265 54.000 -0.140 0.000 0.875 30 D CB 0.770 41.496 40.800 -0.123 0.000 0.996 30 D HN 0.535 nan 8.370 nan 0.000 0.497 31 I N 1.306 121.746 120.570 -0.217 0.000 2.498 31 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 31 I C -0.465 175.516 176.117 -0.227 0.000 1.032 31 I CA -0.596 60.541 61.300 -0.272 0.000 1.073 31 I CB 2.899 40.727 38.000 -0.288 0.000 1.251 31 I HN -0.296 nan 8.210 nan 0.000 0.426 32 I N 5.399 125.829 120.570 -0.233 0.000 2.312 32 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 32 I C 0.156 176.186 176.117 -0.144 0.000 1.008 32 I CA -0.352 60.838 61.300 -0.182 0.000 1.226 32 I CB 1.117 39.008 38.000 -0.183 0.000 1.371 32 I HN 0.635 nan 8.210 nan 0.000 0.468 33 E N 6.918 127.051 120.200 -0.111 0.000 2.174 33 E HA 0.296 4.645 4.350 -0.001 0.000 0.282 33 E C -1.136 175.426 176.600 -0.064 0.000 0.992 33 E CA -0.675 55.677 56.400 -0.080 0.000 0.803 33 E CB 1.516 31.180 29.700 -0.061 0.000 1.090 33 E HN 0.364 nan 8.360 nan 0.000 0.396 34 V N 4.966 124.844 119.914 -0.060 0.000 2.387 34 V HA 0.230 4.349 4.120 -0.001 0.000 0.260 34 V C 1.014 177.077 176.094 -0.051 0.000 1.054 34 V CA -0.015 62.253 62.300 -0.053 0.000 0.967 34 V CB 0.542 32.331 31.823 -0.057 0.000 1.036 34 V HN 0.757 nan 8.190 nan 0.000 0.481 35 G N 3.573 112.346 108.800 -0.045 0.000 2.569 35 G HA2 0.265 4.224 3.960 -0.001 0.000 0.249 35 G HA3 0.265 4.224 3.960 -0.001 0.000 0.249 35 G C 1.049 175.926 174.900 -0.038 0.000 1.216 35 G CA 0.138 45.217 45.100 -0.035 0.000 0.845 35 G HN 0.678 nan 8.290 nan 0.000 0.568 36 T N 1.642 116.178 114.554 -0.030 0.000 2.699 36 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 36 T C 2.400 177.077 174.700 -0.038 0.000 1.036 36 T CA 1.430 63.508 62.100 -0.037 0.000 1.147 36 T CB -0.204 68.644 68.868 -0.034 0.000 0.862 36 T HN 0.397 nan 8.240 nan 0.000 0.446 37 I N 0.269 120.819 120.570 -0.033 0.000 2.286 37 I HA -0.119 4.051 4.170 -0.001 0.000 0.248 37 I C 2.227 178.318 176.117 -0.042 0.000 1.115 37 I CA 0.832 62.112 61.300 -0.034 0.000 1.392 37 I CB -0.241 37.742 38.000 -0.028 0.000 1.065 37 I HN 0.162 nan 8.210 nan 0.000 0.418 38 L N -0.171 121.024 121.223 -0.048 0.000 2.179 38 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 38 L C 2.402 179.237 176.870 -0.057 0.000 1.096 38 L CA 1.601 56.405 54.840 -0.059 0.000 0.779 38 L CB -0.453 41.566 42.059 -0.067 0.000 0.922 38 L HN 0.247 nan 8.230 nan 0.000 0.443 39 C N -1.647 117.621 119.300 -0.054 0.000 2.429 39 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 39 C C 2.687 177.648 174.990 -0.049 0.000 1.262 39 C CA 0.972 59.956 59.018 -0.056 0.000 1.733 39 C CB -0.757 26.947 27.740 -0.060 0.000 2.010 39 C HN 0.442 nan 8.230 nan 0.000 0.483 40 V N 0.923 120.810 119.914 -0.045 0.000 2.591 40 V HA 0.009 4.128 4.120 -0.001 0.000 0.249 40 V C 2.551 178.623 176.094 -0.038 0.000 1.053 40 V CA 2.141 64.417 62.300 -0.040 0.000 1.068 40 V CB -1.211 30.590 31.823 -0.036 0.000 0.689 40 V HN 0.651 nan 8.190 nan 0.000 0.462 41 G N -0.641 108.134 108.800 -0.042 0.000 2.394 41 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.214 41 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.214 41 G C 1.426 176.300 174.900 -0.043 0.000 1.176 41 G CA 0.557 45.632 45.100 -0.042 0.000 0.786 41 G HN 0.488 nan 8.290 nan 0.000 0.533 42 E N -0.165 120.006 120.200 -0.049 0.000 2.465 42 E HA 0.265 4.614 4.350 -0.001 0.000 0.209 42 E C 1.396 177.972 176.600 -0.040 0.000 0.951 42 E CA 0.544 56.915 56.400 -0.047 0.000 0.997 42 E CB 1.084 30.748 29.700 -0.061 0.000 1.025 42 E HN 0.420 nan 8.360 nan 0.000 0.500 43 G N 0.989 109.764 108.800 -0.042 0.000 2.782 43 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.228 43 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.228 43 G C 0.619 175.491 174.900 -0.046 0.000 1.372 43 G CA -0.161 44.914 45.100 -0.041 0.000 0.862 43 G HN 0.131 nan 8.290 nan 0.000 0.547 44 V N 1.593 121.478 119.914 -0.048 0.000 3.305 44 V HA -0.055 4.064 4.120 -0.001 0.000 0.269 44 V C 2.879 178.946 176.094 -0.044 0.000 1.157 44 V CA 2.705 64.971 62.300 -0.057 0.000 1.157 44 V CB -0.780 31.003 31.823 -0.067 0.000 0.772 44 V HN 0.853 nan 8.190 nan 0.000 0.498 45 R N 0.736 121.217 120.500 -0.032 0.000 2.159 45 R HA -0.103 4.236 4.340 -0.001 0.000 0.237 45 R C 2.088 178.380 176.300 -0.013 0.000 1.131 45 R CA 1.778 57.867 56.100 -0.018 0.000 0.982 45 R CB -0.866 29.427 30.300 -0.012 0.000 0.868 45 R HN 0.409 nan 8.270 nan 0.000 0.453 46 A N 1.362 124.166 122.820 -0.026 0.000 1.908 46 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 46 A C 2.395 179.974 177.584 -0.008 0.000 1.181 46 A CA 1.700 53.723 52.037 -0.023 0.000 0.627 46 A CB -0.577 18.393 19.000 -0.050 0.000 0.818 46 A HN 0.194 nan 8.150 nan 0.000 0.445 47 V N 0.009 119.903 119.914 -0.033 0.000 2.295 47 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 47 V C 2.649 178.730 176.094 -0.021 0.000 1.049 47 V CA 2.325 64.601 62.300 -0.041 0.000 1.024 47 V CB -0.837 30.936 31.823 -0.082 0.000 0.648 47 V HN 0.676 nan 8.190 nan 0.000 0.447 48 R N 0.027 120.515 120.500 -0.020 0.000 2.083 48 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 48 R C 2.047 178.348 176.300 0.002 0.000 1.137 48 R CA 2.248 58.342 56.100 -0.010 0.000 0.951 48 R CB -0.355 29.939 30.300 -0.009 0.000 0.851 48 R HN 0.503 nan 8.270 nan 0.000 0.434 49 D N 0.339 120.753 120.400 0.023 0.000 2.117 49 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 49 D C 1.978 178.303 176.300 0.042 0.000 0.982 49 D CA 1.003 55.030 54.000 0.045 0.000 0.828 49 D CB -0.106 40.767 40.800 0.121 0.000 0.967 49 D HN 0.249 nan 8.370 nan 0.000 0.464 50 L N 0.205 121.483 121.223 0.091 0.000 2.093 50 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 50 L C 2.272 179.181 176.870 0.066 0.000 1.085 50 L CA 0.909 55.831 54.840 0.138 0.000 0.755 50 L CB -0.190 41.978 42.059 0.181 0.000 0.904 50 L HN -0.064 nan 8.230 nan 0.000 0.435 51 K N 0.538 120.950 120.400 0.020 0.000 2.097 51 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 51 K C 2.015 178.595 176.600 -0.034 0.000 1.050 51 K CA 1.415 57.701 56.287 -0.002 0.000 0.938 51 K CB -0.285 32.209 32.500 -0.010 0.000 0.718 51 K HN 0.222 nan 8.250 nan 0.000 0.442 52 A N 0.389 123.176 122.820 -0.055 0.000 1.933 52 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 52 A C 2.142 179.623 177.584 -0.172 0.000 1.175 52 A CA 1.452 53.439 52.037 -0.083 0.000 0.628 52 A CB -0.581 18.376 19.000 -0.071 0.000 0.814 52 A HN 0.314 nan 8.150 nan 0.000 0.444 53 L N -2.493 118.543 121.223 -0.312 0.000 2.109 53 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 53 L C 0.356 176.770 176.870 -0.760 0.000 1.086 53 L CA 0.782 55.217 54.840 -0.676 0.000 0.760 53 L CB -0.106 41.265 42.059 -1.147 0.000 0.910 53 L HN 0.512 nan 8.230 nan 0.000 0.437 54 Y N -1.484 118.800 120.300 -0.027 0.000 2.470 54 Y HA 0.264 4.814 4.550 -0.001 0.000 0.352 54 Y C -1.741 174.079 175.900 -0.133 0.000 0.967 54 Y CA -2.527 55.524 58.100 -0.083 0.000 1.121 54 Y CB -0.258 38.097 38.460 -0.176 0.000 1.149 54 Y HN -0.031 nan 8.280 nan 0.000 0.641 55 P HA -0.167 nan 4.420 nan 0.000 0.225 55 P C 1.119 178.455 177.300 0.061 0.000 1.156 55 P CA 1.592 64.726 63.100 0.057 0.000 0.787 55 P CB 0.137 31.877 31.700 0.067 0.000 0.802 56 H N -1.476 117.609 119.070 0.025 0.000 2.555 56 H HA 0.197 4.752 4.556 -0.002 0.000 0.269 56 H C 0.316 175.638 175.328 -0.010 0.000 0.988 56 H CA 0.296 56.350 56.048 0.010 0.000 1.178 56 H CB -0.235 29.536 29.762 0.015 0.000 1.373 56 H HN -0.026 nan 8.280 nan 0.000 0.588 57 K N 1.388 121.523 120.400 -0.441 0.000 2.098 57 K HA 0.363 4.682 4.320 -0.001 0.000 0.258 57 K C 0.241 176.688 176.600 -0.255 0.000 0.973 57 K CA -0.998 55.079 56.287 -0.350 0.000 0.898 57 K CB 2.000 34.261 32.500 -0.397 0.000 1.057 57 K HN 0.078 nan 8.250 nan 0.000 0.447 58 I N 1.828 122.212 120.570 -0.310 0.000 2.533 58 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 58 I C -0.062 175.813 176.117 -0.404 0.000 1.109 58 I CA -0.354 60.679 61.300 -0.444 0.000 1.412 58 I CB 0.607 38.175 38.000 -0.720 0.000 1.396 58 I HN -0.021 nan 8.210 nan 0.000 0.543 59 V N 7.915 127.628 119.914 -0.334 0.000 2.384 59 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 59 V C -0.220 175.737 176.094 -0.227 0.000 1.020 59 V CA -0.628 61.535 62.300 -0.229 0.000 0.850 59 V CB 1.755 33.503 31.823 -0.126 0.000 0.987 59 V HN 0.483 nan 8.190 nan 0.000 0.436 60 L N 4.826 125.946 121.223 -0.173 0.000 2.296 60 L HA 0.882 5.221 4.340 -0.001 0.000 0.286 60 L C 0.301 177.132 176.870 -0.064 0.000 1.023 60 L CA -0.323 54.478 54.840 -0.064 0.000 0.812 60 L CB 1.367 43.441 42.059 0.026 0.000 1.223 60 L HN 0.719 nan 8.230 nan 0.000 0.421 61 A N 3.123 125.894 122.820 -0.083 0.000 2.260 61 A HA 0.280 4.599 4.320 -0.001 0.000 0.312 61 A C -0.429 177.106 177.584 -0.081 0.000 1.321 61 A CA -0.488 51.485 52.037 -0.107 0.000 0.928 61 A CB 0.328 19.221 19.000 -0.178 0.000 1.158 61 A HN 0.720 nan 8.150 nan 0.000 0.542 62 D N 3.326 123.690 120.400 -0.060 0.000 2.741 62 D HA 0.418 5.057 4.640 -0.001 0.000 0.233 62 D C 1.145 177.410 176.300 -0.059 0.000 1.160 62 D CA 0.509 54.482 54.000 -0.046 0.000 1.003 62 D CB 0.296 41.082 40.800 -0.023 0.000 1.064 62 D HN 0.477 nan 8.370 nan 0.000 0.503 63 A N 2.136 124.909 122.820 -0.079 0.000 2.119 63 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 63 A C 1.130 178.670 177.584 -0.073 0.000 1.152 63 A CA 0.181 52.170 52.037 -0.081 0.000 0.708 63 A CB -0.237 18.703 19.000 -0.100 0.000 0.805 63 A HN 0.504 nan 8.150 nan 0.000 0.460 64 K N -0.615 119.738 120.400 -0.078 0.000 3.257 64 K HA -0.163 4.156 4.320 -0.001 0.000 0.270 64 K C -0.839 175.715 176.600 -0.077 0.000 0.984 64 K CA 0.467 56.704 56.287 -0.083 0.000 0.739 64 K CB -1.697 30.757 32.500 -0.078 0.000 1.351 64 K HN 0.617 nan 8.250 nan 0.000 0.463 65 I N 0.499 121.023 120.570 -0.078 0.000 2.668 65 I HA -0.127 4.043 4.170 -0.001 0.000 0.285 65 I C 1.558 177.643 176.117 -0.054 0.000 1.168 65 I CA 0.632 61.895 61.300 -0.060 0.000 1.424 65 I CB 0.929 38.895 38.000 -0.055 0.000 1.377 65 I HN 0.440 nan 8.210 nan 0.000 0.560 66 A N 4.203 127.000 122.820 -0.038 0.000 2.167 66 A HA 0.200 4.519 4.320 -0.001 0.000 0.208 66 A C 0.313 177.891 177.584 -0.009 0.000 1.198 66 A CA 0.487 52.509 52.037 -0.026 0.000 0.863 66 A CB 0.177 19.162 19.000 -0.024 0.000 0.904 66 A HN 0.738 nan 8.150 nan 0.000 0.484 67 D N -4.214 116.181 120.400 -0.008 0.000 2.764 67 D HA 0.427 5.066 4.640 -0.001 0.000 0.293 67 D C -0.304 175.997 176.300 0.002 0.000 1.287 67 D CA 0.550 54.552 54.000 0.002 0.000 0.768 67 D CB 0.691 41.494 40.800 0.004 0.000 1.288 67 D HN 1.047 nan 8.370 nan 0.000 0.426 68 A N 0.133 122.958 122.820 0.009 0.000 2.739 68 A HA -0.051 4.268 4.320 -0.001 0.000 0.296 68 A C 1.531 179.123 177.584 0.014 0.000 1.488 68 A CA 2.119 54.162 52.037 0.011 0.000 0.746 68 A CB -2.202 16.801 19.000 0.006 0.000 1.047 68 A HN 1.009 nan 8.150 nan 0.000 0.477 69 G N -0.119 108.694 108.800 0.020 0.000 2.440 69 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 69 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 69 G C 1.357 176.285 174.900 0.047 0.000 1.154 69 G CA 1.551 46.667 45.100 0.027 0.000 0.767 69 G HN 0.955 nan 8.290 nan 0.000 0.552 70 K N -0.012 120.418 120.400 0.051 0.000 2.057 70 K HA 0.060 4.379 4.320 -0.001 0.000 0.206 70 K C 2.477 179.118 176.600 0.067 0.000 1.050 70 K CA 0.904 57.232 56.287 0.069 0.000 0.935 70 K CB -0.237 32.300 32.500 0.060 0.000 0.715 70 K HN 0.367 nan 8.250 nan 0.000 0.439 71 I N 1.074 121.671 120.570 0.044 0.000 2.233 71 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 71 I C 2.215 178.343 176.117 0.019 0.000 1.093 71 I CA 0.972 62.293 61.300 0.034 0.000 1.380 71 I CB -0.088 37.925 38.000 0.022 0.000 1.067 71 I HN 0.147 nan 8.210 nan 0.000 0.413 72 L N 0.174 121.400 121.223 0.005 0.000 2.093 72 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 72 L C 2.795 179.638 176.870 -0.045 0.000 1.085 72 L CA 1.512 56.337 54.840 -0.025 0.000 0.755 72 L CB -0.569 41.471 42.059 -0.033 0.000 0.904 72 L HN 0.361 nan 8.230 nan 0.000 0.435 73 S N -0.194 115.505 115.700 -0.000 0.000 2.383 73 S HA -0.254 4.216 4.470 -0.001 0.000 0.227 73 S C 2.106 176.749 174.600 0.072 0.000 1.026 73 S CA 0.979 59.193 58.200 0.023 0.000 0.981 73 S CB -0.407 62.907 63.200 0.190 0.000 0.818 73 S HN 0.348 nan 8.310 nan 0.000 0.472 74 R N 0.657 121.215 120.500 0.097 0.000 2.096 74 R HA 0.038 4.377 4.340 -0.001 0.000 0.235 74 R C 2.463 178.739 176.300 -0.041 0.000 1.127 74 R CA 1.619 57.765 56.100 0.076 0.000 0.968 74 R CB -0.400 29.975 30.300 0.125 0.000 0.861 74 R HN 0.482 nan 8.270 nan 0.000 0.440 75 M N -0.535 119.037 119.600 -0.046 0.000 2.080 75 M HA -0.259 4.220 4.480 -0.001 0.000 0.260 75 M C 2.502 178.717 176.300 -0.142 0.000 1.068 75 M CA 1.624 56.881 55.300 -0.072 0.000 1.109 75 M CB -0.250 32.315 32.600 -0.057 0.000 1.342 75 M HN 0.323 nan 8.290 nan 0.000 0.405 76 C N -0.467 118.698 119.300 -0.224 0.000 2.453 76 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 76 C C 2.495 177.226 174.990 -0.432 0.000 1.262 76 C CA 0.471 59.280 59.018 -0.347 0.000 1.718 76 C CB -1.096 26.355 27.740 -0.481 0.000 2.031 76 C HN 0.437 nan 8.230 nan 0.000 0.480 77 F N 1.351 121.089 119.950 -0.353 0.000 2.186 77 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 77 F C 2.384 177.771 175.800 -0.688 0.000 1.090 77 F CA 1.370 58.986 58.000 -0.640 0.000 1.307 77 F CB -0.904 37.408 39.000 -1.147 0.000 1.019 77 F HN 0.352 nan 8.300 nan 0.000 0.489 78 E N -0.189 119.796 120.200 -0.358 0.000 2.204 78 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 78 E C 2.011 178.590 176.600 -0.034 0.000 0.990 78 E CA 0.805 57.150 56.400 -0.092 0.000 0.821 78 E CB -0.236 29.468 29.700 0.006 0.000 0.750 78 E HN 0.332 nan 8.360 nan 0.000 0.477 79 A N 0.739 123.509 122.820 -0.083 0.000 2.259 79 A HA 0.008 4.327 4.320 -0.001 0.000 0.208 79 A C 0.193 177.750 177.584 -0.046 0.000 1.201 79 A CA 0.364 52.366 52.037 -0.057 0.000 0.824 79 A CB -0.499 18.453 19.000 -0.079 0.000 0.838 79 A HN 0.413 nan 8.150 nan 0.000 0.485 80 N N -2.560 116.122 118.700 -0.030 0.000 2.901 80 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 80 N C 0.235 175.746 175.510 0.000 0.000 1.044 80 N CA 0.109 53.171 53.050 0.019 0.000 0.847 80 N CB -1.772 36.732 38.487 0.028 0.000 1.127 80 N HN 0.721 nan 8.380 nan 0.000 0.562 81 A N 0.404 123.181 122.820 -0.072 0.000 2.520 81 A HA 0.047 4.366 4.320 -0.001 0.000 0.235 81 A C 1.054 178.688 177.584 0.082 0.000 1.065 81 A CA 0.610 52.583 52.037 -0.106 0.000 0.764 81 A CB 0.312 19.105 19.000 -0.344 0.000 1.002 81 A HN 0.267 nan 8.150 nan 0.000 0.502 82 D N 0.247 120.675 120.400 0.047 0.000 2.259 82 D HA 0.028 4.667 4.640 -0.001 0.000 0.216 82 D C -0.360 176.243 176.300 0.504 0.000 0.961 82 D CA 1.068 55.167 54.000 0.166 0.000 0.878 82 D CB 0.161 40.862 40.800 -0.165 0.000 1.009 82 D HN 0.635 nan 8.370 nan 0.000 0.490 83 W N 1.135 122.483 121.300 0.081 0.000 2.936 83 W HA 0.447 5.106 4.660 -0.002 0.000 0.338 83 W C -0.327 176.116 176.519 -0.127 0.000 1.121 83 W CA -1.393 55.986 57.345 0.056 0.000 1.209 83 W CB 0.813 30.281 29.460 0.014 0.000 1.420 83 W HN -0.367 nan 8.180 nan 0.000 0.516 84 V N -0.636 119.335 119.914 0.095 0.000 2.962 84 V HA 0.909 5.028 4.120 -0.001 0.000 0.313 84 V C -0.175 175.896 176.094 -0.038 0.000 1.099 84 V CA -1.053 61.196 62.300 -0.086 0.000 0.971 84 V CB 1.254 32.917 31.823 -0.266 0.000 1.028 84 V HN 0.552 nan 8.190 nan 0.000 0.430 85 T N 0.458 114.969 114.554 -0.071 0.000 2.867 85 T HA 0.804 5.153 4.350 -0.001 0.000 0.282 85 T C -0.505 174.124 174.700 -0.117 0.000 1.000 85 T CA -0.688 61.352 62.100 -0.100 0.000 1.042 85 T CB 1.537 70.350 68.868 -0.092 0.000 0.973 85 T HN 0.949 nan 8.240 nan 0.000 0.465 86 V N 3.508 123.325 119.914 -0.163 0.000 2.487 86 V HA 0.427 4.547 4.120 -0.001 0.000 0.298 86 V C 0.084 176.043 176.094 -0.225 0.000 1.028 86 V CA -1.045 61.156 62.300 -0.165 0.000 0.860 86 V CB 1.500 33.226 31.823 -0.162 0.000 0.991 86 V HN 0.983 nan 8.190 nan 0.000 0.427 87 I N 4.936 125.405 120.570 -0.168 0.000 2.754 87 I HA 0.073 4.242 4.170 -0.001 0.000 0.285 87 I C 1.723 177.726 176.117 -0.189 0.000 1.166 87 I CA 0.257 61.453 61.300 -0.173 0.000 1.417 87 I CB 1.107 39.044 38.000 -0.106 0.000 1.382 87 I HN 0.972 nan 8.210 nan 0.000 0.588 88 C N 3.801 122.972 119.300 -0.216 0.000 2.411 88 C HA -0.181 4.278 4.460 -0.001 0.000 0.279 88 C C 2.659 177.758 174.990 0.181 0.000 1.288 88 C CA 0.690 59.639 59.018 -0.115 0.000 1.764 88 C CB -2.560 25.128 27.740 -0.086 0.000 1.974 88 C HN 0.924 nan 8.230 nan 0.000 0.498 89 C N 1.512 120.872 119.300 0.101 0.000 2.562 89 C HA 0.597 5.056 4.460 -0.001 0.000 0.266 89 C C 1.644 176.695 174.990 0.103 0.000 1.382 89 C CA -0.686 58.406 59.018 0.123 0.000 1.742 89 C CB -2.221 25.564 27.740 0.074 0.000 1.812 89 C HN 0.764 nan 8.230 nan 0.000 0.559 90 A N 1.505 124.372 122.820 0.078 0.000 2.498 90 A HA 0.317 4.636 4.320 -0.001 0.000 0.239 90 A C 0.076 177.725 177.584 0.107 0.000 1.068 90 A CA 0.152 52.227 52.037 0.063 0.000 0.766 90 A CB -0.161 18.854 19.000 0.024 0.000 1.003 90 A HN 0.661 nan 8.150 nan 0.000 0.497 91 D N 0.911 121.359 120.400 0.079 0.000 2.629 91 D HA -0.059 4.581 4.640 -0.001 0.000 0.228 91 D C 1.136 177.501 176.300 0.108 0.000 1.127 91 D CA 0.297 54.346 54.000 0.083 0.000 0.855 91 D CB 0.239 41.072 40.800 0.056 0.000 1.180 91 D HN 0.429 nan 8.370 nan 0.000 0.484 92 I N 3.712 124.357 120.570 0.125 0.000 2.315 92 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 92 I C 1.437 177.620 176.117 0.110 0.000 1.125 92 I CA 1.517 62.907 61.300 0.151 0.000 1.392 92 I CB -0.398 37.677 38.000 0.124 0.000 1.065 92 I HN 0.496 nan 8.210 nan 0.000 0.424 93 N N -0.353 118.394 118.700 0.078 0.000 2.396 93 N HA -0.098 4.641 4.740 -0.001 0.000 0.180 93 N C 1.705 177.248 175.510 0.055 0.000 1.028 93 N CA 1.528 54.614 53.050 0.060 0.000 0.893 93 N CB -0.319 38.196 38.487 0.047 0.000 0.967 93 N HN 0.421 nan 8.380 nan 0.000 0.440 94 T N 1.098 115.684 114.554 0.054 0.000 2.674 94 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 94 T C 2.043 176.765 174.700 0.036 0.000 1.039 94 T CA 1.398 63.522 62.100 0.039 0.000 1.150 94 T CB -0.232 68.654 68.868 0.030 0.000 0.864 94 T HN 0.311 nan 8.240 nan 0.000 0.427 95 A N 1.658 124.503 122.820 0.043 0.000 1.902 95 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 95 A C 2.252 179.864 177.584 0.047 0.000 1.181 95 A CA 1.576 53.629 52.037 0.026 0.000 0.623 95 A CB -0.444 18.573 19.000 0.029 0.000 0.818 95 A HN 0.444 nan 8.150 nan 0.000 0.443 96 K N -0.813 119.627 120.400 0.066 0.000 2.057 96 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 96 K C 2.099 178.730 176.600 0.052 0.000 1.049 96 K CA 1.130 57.453 56.287 0.060 0.000 0.931 96 K CB -0.424 32.112 32.500 0.061 0.000 0.714 96 K HN 0.481 nan 8.250 nan 0.000 0.440 97 G N 0.927 109.758 108.800 0.052 0.000 2.402 97 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 97 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 97 G C 1.591 176.532 174.900 0.068 0.000 1.162 97 G CA 0.861 45.993 45.100 0.053 0.000 0.777 97 G HN 0.350 nan 8.290 nan 0.000 0.539 98 A N 0.181 123.043 122.820 0.070 0.000 1.930 98 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 98 A C 2.307 179.961 177.584 0.117 0.000 1.175 98 A CA 1.417 53.519 52.037 0.109 0.000 0.627 98 A CB -0.338 18.713 19.000 0.085 0.000 0.815 98 A HN 0.362 nan 8.150 nan 0.000 0.443 99 L N 0.182 121.447 121.223 0.070 0.000 2.056 99 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 99 L C 1.918 178.803 176.870 0.024 0.000 1.078 99 L CA 2.510 57.378 54.840 0.046 0.000 0.749 99 L CB -0.625 41.455 42.059 0.035 0.000 0.901 99 L HN 0.471 nan 8.230 nan 0.000 0.433 100 D N -1.366 119.054 120.400 0.032 0.000 2.123 100 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 100 D C 2.157 178.469 176.300 0.021 0.000 0.992 100 D CA 1.506 55.518 54.000 0.021 0.000 0.833 100 D CB 0.068 40.886 40.800 0.030 0.000 0.954 100 D HN 0.188 nan 8.370 nan 0.000 0.455 101 V N 0.587 120.537 119.914 0.060 0.000 2.295 101 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 101 V C 2.540 178.619 176.094 -0.025 0.000 1.049 101 V CA 1.759 64.124 62.300 0.110 0.000 1.024 101 V CB -0.947 31.000 31.823 0.206 0.000 0.648 101 V HN 0.328 nan 8.190 nan 0.000 0.447 102 A N -0.173 122.527 122.820 -0.201 0.000 1.908 102 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 102 A C 2.265 179.653 177.584 -0.326 0.000 1.181 102 A CA 2.222 53.870 52.037 -0.647 0.000 0.627 102 A CB -0.506 18.352 19.000 -0.237 0.000 0.818 102 A HN 0.565 nan 8.150 nan 0.000 0.445 103 K N -0.305 120.013 120.400 -0.137 0.000 2.147 103 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 103 K C 1.820 178.357 176.600 -0.105 0.000 1.049 103 K CA 1.507 57.741 56.287 -0.089 0.000 0.936 103 K CB -0.170 32.300 32.500 -0.051 0.000 0.722 103 K HN 0.656 nan 8.250 nan 0.000 0.446 104 E N -0.314 119.812 120.200 -0.124 0.000 2.204 104 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 104 E C 0.866 177.229 176.600 -0.395 0.000 0.990 104 E CA 0.893 57.144 56.400 -0.248 0.000 0.821 104 E CB 0.024 29.534 29.700 -0.317 0.000 0.750 104 E HN 0.289 nan 8.360 nan 0.000 0.477 105 F N 0.462 120.275 119.950 -0.228 0.000 2.639 105 F HA 0.212 4.738 4.527 -0.002 0.000 0.302 105 F C 0.222 175.937 175.800 -0.142 0.000 1.097 105 F CA -0.428 57.459 58.000 -0.187 0.000 1.294 105 F CB 0.275 39.104 39.000 -0.286 0.000 1.027 105 F HN -0.184 nan 8.300 nan 0.000 0.550 106 N N 1.219 119.914 118.700 -0.009 0.000 2.716 106 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 106 N C 0.313 175.861 175.510 0.064 0.000 1.033 106 N CA 0.898 53.958 53.050 0.017 0.000 0.727 106 N CB -1.032 37.477 38.487 0.037 0.000 0.950 106 N HN 0.525 nan 8.380 nan 0.000 0.541 107 G N -1.082 107.712 108.800 -0.010 0.000 2.938 107 G HA2 0.610 4.569 3.960 -0.001 0.000 0.258 107 G HA3 0.610 4.569 3.960 -0.001 0.000 0.258 107 G C -0.832 174.155 174.900 0.145 0.000 1.356 107 G CA 0.005 45.193 45.100 0.146 0.000 1.052 107 G HN 0.178 nan 8.290 nan 0.000 0.550 108 D N -2.609 117.983 120.400 0.320 0.000 2.615 108 D HA 0.561 5.200 4.640 -0.001 0.000 0.267 108 D C -1.193 175.201 176.300 0.158 0.000 1.236 108 D CA -0.233 53.839 54.000 0.121 0.000 0.839 108 D CB 2.268 43.010 40.800 -0.097 0.000 1.380 108 D HN 0.270 nan 8.370 nan 0.000 0.433 109 V N 1.619 121.534 119.914 0.001 0.000 2.656 109 V HA 0.487 4.607 4.120 -0.001 0.000 0.307 109 V C -0.568 175.425 176.094 -0.167 0.000 1.051 109 V CA -0.721 61.566 62.300 -0.021 0.000 0.893 109 V CB 1.801 33.626 31.823 0.003 0.000 0.999 109 V HN 0.445 nan 8.190 nan 0.000 0.426 110 Q N 3.783 123.465 119.800 -0.198 0.000 2.312 110 Q HA 0.591 4.930 4.340 -0.001 0.000 0.263 110 Q C -1.151 174.652 176.000 -0.329 0.000 0.995 110 Q CA -0.880 54.758 55.803 -0.276 0.000 0.853 110 Q CB 2.720 31.306 28.738 -0.253 0.000 1.300 110 Q HN 0.487 nan 8.270 nan 0.000 0.448 111 I N 1.991 122.265 120.570 -0.494 0.000 2.416 111 I HA 0.118 4.287 4.170 -0.001 0.000 0.288 111 I C 0.441 176.200 176.117 -0.596 0.000 1.051 111 I CA -0.090 60.795 61.300 -0.691 0.000 1.375 111 I CB 0.786 38.006 38.000 -1.299 0.000 1.407 111 I HN 0.559 nan 8.210 nan 0.000 0.516 112 E N 6.888 126.807 120.200 -0.468 0.000 2.089 112 E HA 0.261 4.610 4.350 -0.001 0.000 0.284 112 E C -0.483 175.881 176.600 -0.394 0.000 1.023 112 E CA -0.574 55.633 56.400 -0.321 0.000 0.819 112 E CB 1.065 30.649 29.700 -0.193 0.000 1.076 112 E HN 0.415 nan 8.360 nan 0.000 0.396 113 L N 3.895 124.863 121.223 -0.425 0.000 2.423 113 L HA 0.188 4.527 4.340 -0.001 0.000 0.249 113 L C 0.366 177.100 176.870 -0.226 0.000 1.276 113 L CA 0.004 54.529 54.840 -0.526 0.000 1.199 113 L CB -0.103 41.480 42.059 -0.794 0.000 1.407 113 L HN 0.115 nan 8.230 nan 0.000 0.410 114 T N 1.453 115.906 114.554 -0.168 0.000 2.770 114 T HA 0.647 4.996 4.350 -0.001 0.000 0.283 114 T C 0.565 175.227 174.700 -0.064 0.000 0.988 114 T CA 0.314 62.315 62.100 -0.166 0.000 0.957 114 T CB 1.699 70.395 68.868 -0.288 0.000 0.930 114 T HN 0.839 nan 8.240 nan 0.000 0.443 115 G N 1.520 110.303 108.800 -0.029 0.000 2.584 115 G HA2 0.067 4.026 3.960 -0.001 0.000 0.229 115 G HA3 0.067 4.026 3.960 -0.001 0.000 0.229 115 G C -0.093 174.873 174.900 0.109 0.000 1.320 115 G CA -0.317 44.787 45.100 0.007 0.000 0.891 115 G HN 1.182 nan 8.290 nan 0.000 0.573 116 Y N 0.282 120.619 120.300 0.061 0.000 2.359 116 Y HA 0.583 5.132 4.550 -0.001 0.000 0.330 116 Y C 0.952 176.953 175.900 0.168 0.000 1.143 116 Y CA 0.458 58.571 58.100 0.022 0.000 1.318 116 Y CB 0.307 38.750 38.460 -0.029 0.000 1.234 116 Y HN 1.531 nan 8.280 nan 0.000 0.522 117 W N 2.477 123.730 121.300 -0.077 0.000 3.005 117 W HA 0.605 5.264 4.660 -0.002 0.000 0.343 117 W C -0.896 175.513 176.519 -0.183 0.000 1.243 117 W CA -0.434 56.869 57.345 -0.069 0.000 1.186 117 W CB 1.043 30.529 29.460 0.044 0.000 1.453 117 W HN 1.136 nan 8.180 nan 0.000 0.575 118 T N -3.223 111.309 114.554 -0.036 0.000 2.907 118 T HA 0.420 4.769 4.350 -0.001 0.000 0.290 118 T C -0.260 174.341 174.700 -0.165 0.000 1.066 118 T CA -0.484 61.461 62.100 -0.258 0.000 1.012 118 T CB 2.188 70.997 68.868 -0.099 0.000 1.184 118 T HN 0.539 nan 8.240 nan 0.000 0.522 119 W N -0.120 121.190 121.300 0.016 0.000 2.584 119 W HA 0.191 4.850 4.660 -0.002 0.000 0.264 119 W C 2.877 179.393 176.519 -0.006 0.000 1.264 119 W CA 0.770 58.162 57.345 0.078 0.000 1.306 119 W CB -0.410 29.085 29.460 0.059 0.000 1.110 119 W HN 1.025 nan 8.180 nan 0.000 0.606 120 E N 0.672 120.956 120.200 0.141 0.000 2.072 120 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 120 E C 1.673 178.198 176.600 -0.125 0.000 0.985 120 E CA 1.528 57.943 56.400 0.026 0.000 0.801 120 E CB -0.939 28.770 29.700 0.016 0.000 0.750 120 E HN 0.449 nan 8.360 nan 0.000 0.452 121 Q N -0.611 119.050 119.800 -0.230 0.000 2.096 121 Q HA -0.198 4.141 4.340 -0.001 0.000 0.208 121 Q C 2.634 177.907 176.000 -1.211 0.000 0.993 121 Q CA 1.795 57.247 55.803 -0.585 0.000 0.862 121 Q CB -0.365 28.084 28.738 -0.481 0.000 0.915 121 Q HN 0.624 nan 8.270 nan 0.000 0.416 122 A N 0.558 122.883 122.820 -0.825 0.000 1.933 122 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 122 A C 1.998 179.593 177.584 0.018 0.000 1.175 122 A CA 1.729 53.481 52.037 -0.475 0.000 0.628 122 A CB -0.487 18.661 19.000 0.247 0.000 0.814 122 A HN 0.282 nan 8.150 nan 0.000 0.444 123 Q N -0.188 119.620 119.800 0.013 0.000 2.119 123 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 123 Q C 2.132 178.147 176.000 0.025 0.000 0.972 123 Q CA 2.040 57.877 55.803 0.057 0.000 0.847 123 Q CB -0.393 28.371 28.738 0.042 0.000 0.903 123 Q HN 0.745 nan 8.270 nan 0.000 0.433 124 Q N -1.176 118.579 119.800 -0.075 0.000 2.061 124 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 124 Q C 1.697 177.765 176.000 0.114 0.000 0.984 124 Q CA 1.530 57.314 55.803 -0.030 0.000 0.846 124 Q CB -0.267 28.408 28.738 -0.104 0.000 0.902 124 Q HN 0.533 nan 8.270 nan 0.000 0.421 125 W N 0.776 122.164 121.300 0.146 0.000 2.318 125 W HA -0.168 4.491 4.660 -0.002 0.000 0.313 125 W C 2.175 178.809 176.519 0.192 0.000 1.221 125 W CA 0.598 58.046 57.345 0.172 0.000 1.266 125 W CB -0.946 28.627 29.460 0.188 0.000 1.150 125 W HN 0.172 nan 8.180 nan 0.000 0.496 126 R N 0.732 121.460 120.500 0.380 0.000 2.073 126 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 126 R C 1.617 177.953 176.300 0.059 0.000 1.134 126 R CA 1.689 57.842 56.100 0.089 0.000 0.952 126 R CB -1.308 28.925 30.300 -0.111 0.000 0.850 126 R HN 0.174 nan 8.270 nan 0.000 0.433 127 D N 0.296 120.735 120.400 0.066 0.000 2.133 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 127 D C 1.554 177.890 176.300 0.060 0.000 0.997 127 D CA 1.650 55.677 54.000 0.045 0.000 0.840 127 D CB -0.222 40.602 40.800 0.040 0.000 0.947 127 D HN 0.242 nan 8.370 nan 0.000 0.452 128 A N -0.328 122.553 122.820 0.101 0.000 2.168 128 A HA 0.286 4.605 4.320 -0.001 0.000 0.215 128 A C 1.834 179.469 177.584 0.084 0.000 1.152 128 A CA 1.554 53.652 52.037 0.101 0.000 0.716 128 A CB -0.166 18.921 19.000 0.145 0.000 0.794 128 A HN 0.333 nan 8.150 nan 0.000 0.465 129 G N -1.567 107.282 108.800 0.082 0.000 2.148 129 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.203 129 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.203 129 G C -0.029 174.910 174.900 0.066 0.000 0.993 129 G CA -0.068 45.062 45.100 0.051 0.000 0.661 129 G HN 0.264 nan 8.290 nan 0.000 0.518 130 I N 1.690 122.339 120.570 0.132 0.000 2.533 130 I HA 0.376 4.545 4.170 -0.001 0.000 0.284 130 I C 1.580 177.825 176.117 0.214 0.000 1.109 130 I CA 1.285 62.675 61.300 0.150 0.000 1.412 130 I CB 0.958 39.074 38.000 0.194 0.000 1.396 130 I HN 0.159 nan 8.210 nan 0.000 0.543 131 G N 6.123 114.987 108.800 0.106 0.000 3.192 131 G HA2 0.154 4.113 3.960 -0.001 0.000 0.239 131 G HA3 0.154 4.113 3.960 -0.001 0.000 0.239 131 G C 0.423 175.384 174.900 0.102 0.000 1.084 131 G CA -0.031 45.120 45.100 0.085 0.000 0.784 131 G HN 0.597 nan 8.290 nan 0.000 0.540 132 Q N 0.125 119.946 119.800 0.035 0.000 2.315 132 Q HA 0.525 4.864 4.340 -0.001 0.000 0.273 132 Q C -1.292 174.546 176.000 -0.270 0.000 1.053 132 Q CA -0.813 54.912 55.803 -0.130 0.000 0.817 132 Q CB 3.372 31.928 28.738 -0.304 0.000 1.326 132 Q HN 0.148 nan 8.270 nan 0.000 0.423 133 V N -1.404 118.317 119.914 -0.321 0.000 2.962 133 V HA 0.772 4.891 4.120 -0.001 0.000 0.313 133 V C -0.781 175.153 176.094 -0.265 0.000 1.099 133 V CA -0.804 61.224 62.300 -0.453 0.000 0.971 133 V CB 2.115 33.520 31.823 -0.697 0.000 1.028 133 V HN 0.478 nan 8.190 nan 0.000 0.430 134 V N 3.484 123.240 119.914 -0.262 0.000 2.326 134 V HA 0.339 4.458 4.120 -0.001 0.000 0.281 134 V C -0.786 175.271 176.094 -0.062 0.000 1.015 134 V CA -0.400 61.821 62.300 -0.133 0.000 0.823 134 V CB 0.924 32.674 31.823 -0.120 0.000 1.009 134 V HN 0.902 nan 8.190 nan 0.000 0.436 135 Y N 4.777 125.041 120.300 -0.059 0.000 2.486 135 Y HA 0.393 4.942 4.550 -0.001 0.000 0.348 135 Y C 0.199 176.216 175.900 0.194 0.000 1.000 135 Y CA 0.041 58.191 58.100 0.083 0.000 1.253 135 Y CB 0.313 38.877 38.460 0.173 0.000 1.140 135 Y HN 0.733 nan 8.280 nan 0.000 0.526 136 H N 5.899 124.894 119.070 -0.124 0.000 2.646 136 H HA 0.358 4.914 4.556 -0.001 0.000 0.328 136 H C -0.563 174.691 175.328 -0.124 0.000 0.998 136 H CA -1.135 54.897 56.048 -0.027 0.000 1.225 136 H CB 0.642 30.352 29.762 -0.087 0.000 1.457 136 H HN 0.693 nan 8.280 nan 0.000 0.505 137 R N 4.371 124.979 120.500 0.180 0.000 2.242 137 R HA 0.104 4.443 4.340 -0.001 0.000 0.334 137 R C -0.369 175.981 176.300 0.083 0.000 1.071 137 R CA -0.261 55.785 56.100 -0.090 0.000 0.922 137 R CB 0.513 30.475 30.300 -0.563 0.000 1.023 137 R HN 0.572 nan 8.270 nan 0.000 0.458 138 S N 3.132 118.794 115.700 -0.063 0.000 2.573 138 S HA -0.098 4.371 4.470 -0.001 0.000 0.297 138 S C 1.401 175.976 174.600 -0.042 0.000 1.280 138 S CA 0.057 58.183 58.200 -0.123 0.000 1.061 138 S CB 0.671 63.788 63.200 -0.138 0.000 0.812 138 S HN 0.869 nan 8.310 nan 0.000 0.500 139 R N 3.162 123.653 120.500 -0.015 0.000 2.091 139 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 139 R C 1.207 177.497 176.300 -0.016 0.000 1.136 139 R CA 2.370 58.478 56.100 0.013 0.000 0.959 139 R CB -0.355 29.958 30.300 0.022 0.000 0.856 139 R HN 0.762 nan 8.270 nan 0.000 0.437 140 D N 0.098 120.475 120.400 -0.038 0.000 2.178 140 D HA -0.101 4.538 4.640 -0.001 0.000 0.202 140 D C 1.731 178.008 176.300 -0.039 0.000 0.974 140 D CA 1.345 55.324 54.000 -0.036 0.000 0.841 140 D CB -0.156 40.618 40.800 -0.043 0.000 0.953 140 D HN 0.447 nan 8.370 nan 0.000 0.478 141 A N 1.078 123.866 122.820 -0.053 0.000 1.898 141 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 141 A C 2.159 179.711 177.584 -0.054 0.000 1.181 141 A CA 1.532 53.534 52.037 -0.058 0.000 0.620 141 A CB -0.689 18.263 19.000 -0.079 0.000 0.819 141 A HN 0.208 nan 8.150 nan 0.000 0.442 142 Q N -0.411 119.357 119.800 -0.054 0.000 2.124 142 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 142 Q C 2.077 178.068 176.000 -0.015 0.000 0.977 142 Q CA 1.596 57.373 55.803 -0.042 0.000 0.850 142 Q CB -0.303 28.422 28.738 -0.021 0.000 0.901 142 Q HN 0.594 nan 8.270 nan 0.000 0.429 143 A N 0.515 123.328 122.820 -0.010 0.000 1.968 143 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 143 A C 1.986 179.567 177.584 -0.006 0.000 1.169 143 A CA 1.144 53.180 52.037 -0.002 0.000 0.638 143 A CB -0.450 18.548 19.000 -0.003 0.000 0.812 143 A HN 0.461 nan 8.150 nan 0.000 0.446 144 A N -1.394 121.418 122.820 -0.014 0.000 2.310 144 A HA 0.437 4.756 4.320 -0.001 0.000 0.230 144 A C 1.598 179.174 177.584 -0.013 0.000 1.294 144 A CA 1.024 53.053 52.037 -0.014 0.000 0.898 144 A CB -1.234 17.755 19.000 -0.019 0.000 0.917 144 A HN 1.803 nan 8.150 nan 0.000 0.491 145 G N -1.764 107.030 108.800 -0.011 0.000 2.195 145 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 145 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 145 G C 0.257 175.148 174.900 -0.014 0.000 0.984 145 G CA 0.022 45.118 45.100 -0.006 0.000 0.633 145 G HN 0.800 nan 8.290 nan 0.000 0.525 146 V N 1.777 121.670 119.914 -0.034 0.000 2.450 146 V HA 0.493 4.612 4.120 -0.001 0.000 0.281 146 V C 1.027 177.073 176.094 -0.080 0.000 1.019 146 V CA 0.622 62.889 62.300 -0.054 0.000 1.062 146 V CB 0.594 32.370 31.823 -0.079 0.000 0.979 146 V HN 1.061 nan 8.190 nan 0.000 0.477 147 A N 5.365 128.159 122.820 -0.045 0.000 2.269 147 A HA 0.726 5.045 4.320 -0.001 0.000 0.327 147 A C -0.749 176.823 177.584 -0.019 0.000 1.112 147 A CA -0.804 51.223 52.037 -0.017 0.000 0.865 147 A CB 0.561 19.598 19.000 0.062 0.000 1.227 147 A HN 0.788 nan 8.150 nan 0.000 0.498 148 W N -0.166 121.206 121.300 0.120 0.000 2.190 148 W HA 0.468 5.128 4.660 -0.000 0.000 0.330 148 W C 0.801 177.364 176.519 0.074 0.000 1.299 148 W CA 1.504 58.931 57.345 0.137 0.000 1.215 148 W CB 0.969 30.515 29.460 0.143 0.000 1.147 148 W HN 0.973 nan 8.180 nan 0.000 0.563 149 G N -0.226 108.782 108.800 0.347 0.000 2.663 149 G HA2 0.416 4.375 3.960 -0.001 0.000 0.299 149 G HA3 0.416 4.375 3.960 -0.001 0.000 0.299 149 G C 0.288 175.288 174.900 0.166 0.000 1.372 149 G CA 0.012 45.228 45.100 0.193 0.000 0.781 149 G HN 0.451 nan 8.290 nan 0.000 0.491 150 E N -0.726 119.541 120.200 0.113 0.000 2.058 150 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 150 E C 2.662 179.338 176.600 0.126 0.000 0.997 150 E CA 2.832 59.288 56.400 0.094 0.000 0.801 150 E CB -0.871 28.871 29.700 0.069 0.000 0.746 150 E HN 1.493 nan 8.360 nan 0.000 0.450 151 A N 1.217 124.125 122.820 0.147 0.000 1.972 151 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 151 A C 2.056 179.792 177.584 0.252 0.000 1.169 151 A CA 1.791 53.936 52.037 0.179 0.000 0.635 151 A CB -0.290 18.806 19.000 0.160 0.000 0.810 151 A HN 0.491 nan 8.150 nan 0.000 0.446 152 D N 0.243 120.818 120.400 0.291 0.000 2.084 152 D HA -0.124 4.515 4.640 -0.001 0.000 0.196 152 D C 1.888 178.285 176.300 0.161 0.000 0.985 152 D CA 1.092 55.303 54.000 0.353 0.000 0.826 152 D CB -0.303 40.853 40.800 0.593 0.000 0.978 152 D HN 0.313 nan 8.370 nan 0.000 0.456 153 I N 1.449 122.119 120.570 0.168 0.000 2.208 153 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 153 I C 2.399 178.586 176.117 0.116 0.000 1.097 153 I CA 1.157 62.526 61.300 0.115 0.000 1.363 153 I CB -1.566 36.471 38.000 0.062 0.000 1.051 153 I HN -0.026 nan 8.210 nan 0.000 0.413 154 T N 1.265 115.900 114.554 0.134 0.000 2.708 154 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 154 T C 2.056 176.879 174.700 0.205 0.000 1.037 154 T CA 1.627 63.810 62.100 0.139 0.000 1.146 154 T CB -0.305 68.641 68.868 0.130 0.000 0.865 154 T HN 0.452 nan 8.240 nan 0.000 0.435 155 A N 1.023 124.024 122.820 0.302 0.000 1.902 155 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 155 A C 2.270 180.103 177.584 0.414 0.000 1.181 155 A CA 1.272 53.634 52.037 0.542 0.000 0.623 155 A CB -0.791 18.599 19.000 0.651 0.000 0.818 155 A HN 0.527 nan 8.150 nan 0.000 0.443 156 I N -0.570 120.060 120.570 0.100 0.000 2.286 156 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 156 I C 2.444 178.657 176.117 0.160 0.000 1.115 156 I CA 1.553 62.884 61.300 0.052 0.000 1.392 156 I CB -0.210 37.750 38.000 -0.067 0.000 1.065 156 I HN 0.281 nan 8.210 nan 0.000 0.418 157 K N 0.275 120.766 120.400 0.153 0.000 2.057 157 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 157 K C 2.282 178.968 176.600 0.144 0.000 1.050 157 K CA 1.151 57.519 56.287 0.135 0.000 0.935 157 K CB -0.183 32.378 32.500 0.103 0.000 0.715 157 K HN 0.184 nan 8.250 nan 0.000 0.439 158 R N 1.193 121.792 120.500 0.166 0.000 2.075 158 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 158 R C 2.188 178.651 176.300 0.272 0.000 1.126 158 R CA 0.997 57.171 56.100 0.122 0.000 0.963 158 R CB -0.195 30.076 30.300 -0.050 0.000 0.858 158 R HN 0.092 nan 8.270 nan 0.000 0.435 159 L N -0.062 121.435 121.223 0.457 0.000 2.042 159 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 159 L C 2.657 179.776 176.870 0.414 0.000 1.076 159 L CA 1.682 56.860 54.840 0.563 0.000 0.749 159 L CB -0.498 41.859 42.059 0.496 0.000 0.893 159 L HN 0.283 nan 8.230 nan 0.000 0.432 160 S N -0.644 115.213 115.700 0.263 0.000 2.402 160 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 160 S C 1.625 176.291 174.600 0.110 0.000 1.021 160 S CA 1.448 59.751 58.200 0.172 0.000 0.974 160 S CB -0.213 63.061 63.200 0.124 0.000 0.800 160 S HN 0.392 nan 8.310 nan 0.000 0.484 161 D N 1.031 121.493 120.400 0.104 0.000 2.224 161 D HA 0.040 4.679 4.640 -0.001 0.000 0.205 161 D C 1.779 178.090 176.300 0.019 0.000 0.965 161 D CA 0.814 54.843 54.000 0.049 0.000 0.852 161 D CB -0.292 40.530 40.800 0.036 0.000 0.947 161 D HN 0.490 nan 8.370 nan 0.000 0.494 162 M N -0.700 118.926 119.600 0.044 0.000 2.549 162 M HA 0.011 4.490 4.480 -0.001 0.000 0.260 162 M C 1.237 177.412 176.300 -0.209 0.000 1.076 162 M CA 1.250 56.523 55.300 -0.045 0.000 1.090 162 M CB 0.230 32.854 32.600 0.040 0.000 1.418 162 M HN 0.165 nan 8.290 nan 0.000 0.486 163 G N -0.098 108.611 108.800 -0.153 0.000 2.168 163 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.197 163 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.197 163 G C -0.088 174.700 174.900 -0.187 0.000 0.997 163 G CA -0.772 44.220 45.100 -0.179 0.000 0.658 163 G HN 0.367 nan 8.290 nan 0.000 0.513 164 F N 1.672 121.633 119.950 0.019 0.000 2.399 164 F HA 0.467 4.993 4.527 -0.002 0.000 0.342 164 F C 1.209 176.971 175.800 -0.063 0.000 1.106 164 F CA -0.387 57.602 58.000 -0.018 0.000 1.196 164 F CB 0.878 39.894 39.000 0.025 0.000 1.163 164 F HN -0.196 nan 8.300 nan 0.000 0.547 165 K N 2.605 123.041 120.400 0.060 0.000 2.349 165 K HA 0.374 4.694 4.320 -0.001 0.000 0.288 165 K C -0.899 175.688 176.600 -0.021 0.000 1.058 165 K CA -0.376 55.853 56.287 -0.097 0.000 0.953 165 K CB 1.146 33.382 32.500 -0.440 0.000 0.997 165 K HN 0.310 nan 8.250 nan 0.000 0.477 166 V N 3.091 123.007 119.914 0.002 0.000 2.435 166 V HA 0.189 4.308 4.120 -0.001 0.000 0.290 166 V C 0.113 176.153 176.094 -0.090 0.000 1.030 166 V CA -0.712 61.575 62.300 -0.022 0.000 0.881 166 V CB 1.791 33.619 31.823 0.009 0.000 0.983 166 V HN 0.744 nan 8.190 nan 0.000 0.445 167 T N 4.262 118.752 114.554 -0.108 0.000 2.875 167 T HA 0.603 4.952 4.350 -0.001 0.000 0.284 167 T C -0.337 174.266 174.700 -0.162 0.000 0.995 167 T CA -0.286 61.703 62.100 -0.183 0.000 1.060 167 T CB 1.641 70.432 68.868 -0.128 0.000 0.967 167 T HN 0.372 nan 8.240 nan 0.000 0.476 168 V N 2.522 122.271 119.914 -0.275 0.000 2.555 168 V HA 0.831 4.950 4.120 -0.001 0.000 0.302 168 V C 0.181 176.256 176.094 -0.033 0.000 1.038 168 V CA -0.462 61.746 62.300 -0.152 0.000 0.887 168 V CB 1.991 33.505 31.823 -0.515 0.000 0.991 168 V HN 1.007 nan 8.190 nan 0.000 0.434 169 T N 1.974 116.603 114.554 0.125 0.000 2.830 169 T HA 0.702 5.051 4.350 -0.001 0.000 0.322 169 T C -0.619 174.218 174.700 0.228 0.000 1.501 169 T CA 0.224 62.361 62.100 0.061 0.000 1.036 169 T CB 1.744 70.461 68.868 -0.252 0.000 1.379 169 T HN 1.766 nan 8.240 nan 0.000 0.493 170 G N 0.697 109.627 108.800 0.216 0.000 2.344 170 G HA2 0.452 4.411 3.960 -0.001 0.000 0.252 170 G HA3 0.452 4.411 3.960 -0.001 0.000 0.252 170 G C 0.791 175.885 174.900 0.322 0.000 1.415 170 G CA 0.557 45.809 45.100 0.253 0.000 1.224 170 G HN 1.990 nan 8.290 nan 0.000 0.616 171 G N -0.154 108.786 108.800 0.233 0.000 2.198 171 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.260 171 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.260 171 G C 0.660 175.754 174.900 0.323 0.000 1.025 171 G CA 0.495 45.735 45.100 0.233 0.000 0.769 171 G HN 1.437 nan 8.290 nan 0.000 0.507 172 L N 0.038 121.459 121.223 0.330 0.000 2.455 172 L HA 0.469 4.808 4.340 -0.001 0.000 0.272 172 L C 1.002 178.063 176.870 0.319 0.000 1.174 172 L CA 0.470 55.508 54.840 0.329 0.000 0.869 172 L CB 0.818 43.009 42.059 0.220 0.000 1.130 172 L HN 0.431 nan 8.230 nan 0.000 0.474 173 A N 2.583 125.569 122.820 0.278 0.000 2.346 173 A HA 0.468 4.787 4.320 -0.001 0.000 0.313 173 A C 0.420 178.022 177.584 0.029 0.000 1.140 173 A CA -0.689 51.474 52.037 0.210 0.000 0.826 173 A CB 1.070 20.146 19.000 0.126 0.000 1.332 173 A HN 0.658 nan 8.150 nan 0.000 0.457 174 L N 0.512 121.571 121.223 -0.273 0.000 2.079 174 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 174 L C 2.649 179.380 176.870 -0.232 0.000 1.081 174 L CA 3.244 57.764 54.840 -0.535 0.000 0.752 174 L CB -0.661 41.062 42.059 -0.561 0.000 0.896 174 L HN 0.953 nan 8.230 nan 0.000 0.433 175 E N -1.287 118.843 120.200 -0.117 0.000 2.347 175 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 175 E C 1.716 178.296 176.600 -0.033 0.000 1.008 175 E CA 1.249 57.610 56.400 -0.065 0.000 0.852 175 E CB -0.762 28.920 29.700 -0.031 0.000 0.783 175 E HN 0.629 nan 8.360 nan 0.000 0.505 176 D N 0.124 120.522 120.400 -0.004 0.000 2.224 176 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 176 D C 2.043 178.353 176.300 0.016 0.000 0.965 176 D CA 0.439 54.446 54.000 0.012 0.000 0.852 176 D CB 0.028 40.869 40.800 0.069 0.000 0.947 176 D HN 0.447 nan 8.370 nan 0.000 0.494 177 L N 0.827 122.044 121.223 -0.010 0.000 2.079 177 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 177 L C -0.480 176.468 176.870 0.130 0.000 1.081 177 L CA 1.195 56.065 54.840 0.050 0.000 0.752 177 L CB -1.678 40.340 42.059 -0.068 0.000 0.896 177 L HN 0.023 nan 8.230 nan 0.000 0.433 178 P HA -0.160 nan 4.420 nan 0.000 0.221 178 P C 1.789 179.013 177.300 -0.127 0.000 1.145 178 P CA 1.168 64.216 63.100 -0.088 0.000 0.795 178 P CB -0.003 31.640 31.700 -0.095 0.000 0.775 179 L N -2.866 118.229 121.223 -0.213 0.000 2.187 179 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 179 L C 1.606 178.192 176.870 -0.474 0.000 1.100 179 L CA 1.440 56.020 54.840 -0.433 0.000 0.765 179 L CB -0.845 40.766 42.059 -0.747 0.000 0.904 179 L HN -0.015 nan 8.230 nan 0.000 0.437 180 F N -0.773 119.225 119.950 0.080 0.000 2.695 180 F HA 0.173 4.699 4.527 -0.002 0.000 0.303 180 F C 1.316 177.253 175.800 0.229 0.000 1.091 180 F CA -0.497 57.645 58.000 0.237 0.000 1.300 180 F CB 0.039 39.335 39.000 0.493 0.000 1.071 180 F HN -0.154 nan 8.300 nan 0.000 0.578 181 K N 0.799 121.196 120.400 -0.006 0.000 2.524 181 K HA 0.209 4.528 4.320 -0.001 0.000 0.279 181 K C 1.332 177.832 176.600 -0.167 0.000 0.993 181 K CA 1.204 57.243 56.287 -0.412 0.000 1.030 181 K CB 0.188 32.431 32.500 -0.429 0.000 0.891 181 K HN 0.419 nan 8.250 nan 0.000 0.488 182 G N 3.342 112.012 108.800 -0.218 0.000 2.225 182 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 182 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 182 G C 0.149 175.136 174.900 0.146 0.000 0.988 182 G CA 0.258 45.342 45.100 -0.027 0.000 0.625 182 G HN 0.581 nan 8.290 nan 0.000 0.527 183 I N 2.552 123.299 120.570 0.294 0.000 2.385 183 I HA 0.334 4.503 4.170 -0.001 0.000 0.294 183 I C -1.737 174.628 176.117 0.413 0.000 0.988 183 I CA -2.443 59.044 61.300 0.313 0.000 1.265 183 I CB 1.748 39.930 38.000 0.303 0.000 1.388 183 I HN -0.134 nan 8.210 nan 0.000 0.480 184 P HA 0.138 nan 4.420 nan 0.000 0.230 184 P C -0.258 177.049 177.300 0.011 0.000 1.791 184 P CA -0.164 63.031 63.100 0.157 0.000 1.020 184 P CB -0.467 31.298 31.700 0.108 0.000 1.977 185 I N 1.638 122.149 120.570 -0.098 0.000 2.683 185 I HA -0.075 4.094 4.170 -0.001 0.000 0.286 185 I C 2.167 178.071 176.117 -0.356 0.000 1.175 185 I CA 0.342 61.432 61.300 -0.352 0.000 1.429 185 I CB -0.433 37.095 38.000 -0.787 0.000 1.371 185 I HN 0.412 nan 8.210 nan 0.000 0.569 186 H N 5.848 124.699 119.070 -0.365 0.000 2.343 186 H HA 0.163 4.718 4.556 -0.002 0.000 0.303 186 H C -0.346 174.801 175.328 -0.303 0.000 1.068 186 H CA 0.786 56.674 56.048 -0.267 0.000 1.359 186 H CB 0.957 30.612 29.762 -0.178 0.000 1.402 186 H HN 0.347 nan 8.280 nan 0.000 0.515 187 V N 0.852 120.474 119.914 -0.487 0.000 2.888 187 V HA 0.218 4.337 4.120 -0.001 0.000 0.309 187 V C -1.332 174.413 176.094 -0.581 0.000 1.114 187 V CA -0.683 61.331 62.300 -0.477 0.000 0.940 187 V CB 2.202 33.823 31.823 -0.338 0.000 1.021 187 V HN 0.134 nan 8.190 nan 0.000 0.426 188 F N 3.833 123.618 119.950 -0.275 0.000 2.458 188 F HA 0.643 5.169 4.527 -0.001 0.000 0.336 188 F C 0.207 175.855 175.800 -0.254 0.000 1.114 188 F CA -0.547 57.290 58.000 -0.272 0.000 0.987 188 F CB 1.615 40.463 39.000 -0.253 0.000 1.130 188 F HN 0.230 nan 8.300 nan 0.000 0.458 189 I N 3.367 123.914 120.570 -0.038 0.000 2.359 189 I HA 0.609 4.778 4.170 -0.001 0.000 0.294 189 I C -0.271 175.756 176.117 -0.150 0.000 0.987 189 I CA -0.660 60.573 61.300 -0.112 0.000 1.225 189 I CB 1.467 39.402 38.000 -0.110 0.000 1.366 189 I HN 0.613 nan 8.210 nan 0.000 0.466 190 A N 4.219 126.889 122.820 -0.249 0.000 2.343 190 A HA 0.786 5.105 4.320 -0.001 0.000 0.316 190 A C 0.256 177.745 177.584 -0.159 0.000 1.104 190 A CA -0.272 51.606 52.037 -0.265 0.000 0.768 190 A CB 1.417 20.050 19.000 -0.613 0.000 1.213 190 A HN 0.867 nan 8.150 nan 0.000 0.456 191 G N 0.715 109.470 108.800 -0.074 0.000 2.534 191 G HA2 0.132 4.091 3.960 -0.001 0.000 0.224 191 G HA3 0.132 4.091 3.960 -0.001 0.000 0.224 191 G C 1.168 176.060 174.900 -0.013 0.000 1.822 191 G CA 0.070 45.145 45.100 -0.041 0.000 0.805 191 G HN 0.658 nan 8.290 nan 0.000 0.649 192 R N 0.983 121.495 120.500 0.020 0.000 2.103 192 R HA -0.107 4.232 4.340 -0.001 0.000 0.242 192 R C 2.974 179.307 176.300 0.056 0.000 1.142 192 R CA 1.932 58.054 56.100 0.037 0.000 0.960 192 R CB -0.328 30.003 30.300 0.051 0.000 0.858 192 R HN 0.482 nan 8.270 nan 0.000 0.439 193 S N -0.041 115.710 115.700 0.086 0.000 2.447 193 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 193 S C 1.847 176.543 174.600 0.160 0.000 1.006 193 S CA 0.853 59.147 58.200 0.156 0.000 0.957 193 S CB -0.205 63.164 63.200 0.281 0.000 0.773 193 S HN 0.244 nan 8.310 nan 0.000 0.507 194 I N 0.902 121.515 120.570 0.071 0.000 2.512 194 I HA 0.073 4.242 4.170 -0.001 0.000 0.247 194 I C 2.950 179.084 176.117 0.028 0.000 1.094 194 I CA 0.338 61.666 61.300 0.046 0.000 1.427 194 I CB -0.175 37.803 38.000 -0.036 0.000 1.149 194 I HN 0.147 nan 8.210 nan 0.000 0.438 195 R N 0.868 121.374 120.500 0.009 0.000 2.096 195 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 195 R C 0.919 177.229 176.300 0.018 0.000 1.127 195 R CA 1.309 57.412 56.100 0.006 0.000 0.968 195 R CB -0.249 30.049 30.300 -0.003 0.000 0.861 195 R HN 0.352 nan 8.270 nan 0.000 0.440 196 D N -0.034 120.383 120.400 0.027 0.000 2.349 196 D HA 0.135 4.774 4.640 -0.001 0.000 0.214 196 D C 0.165 176.486 176.300 0.034 0.000 1.063 196 D CA 0.076 54.093 54.000 0.029 0.000 0.847 196 D CB 0.288 41.106 40.800 0.030 0.000 0.933 196 D HN 0.146 nan 8.370 nan 0.000 0.513 197 A N 0.639 123.484 122.820 0.042 0.000 2.448 197 A HA 0.434 4.753 4.320 -0.001 0.000 0.239 197 A C 1.696 179.299 177.584 0.031 0.000 1.080 197 A CA 0.382 52.444 52.037 0.043 0.000 0.779 197 A CB 0.504 19.539 19.000 0.057 0.000 1.026 197 A HN 0.143 nan 8.150 nan 0.000 0.499 198 A N 0.870 123.706 122.820 0.027 0.000 1.940 198 A HA 0.098 4.418 4.320 -0.001 0.000 0.219 198 A C 1.498 179.095 177.584 0.021 0.000 1.176 198 A CA 2.093 54.142 52.037 0.021 0.000 0.631 198 A CB -0.354 18.656 19.000 0.017 0.000 0.814 198 A HN 1.445 nan 8.150 nan 0.000 0.446 199 S N -1.091 114.623 115.700 0.024 0.000 2.653 199 S HA 0.512 4.981 4.470 -0.001 0.000 0.272 199 S C -2.181 172.437 174.600 0.031 0.000 1.221 199 S CA -1.423 56.792 58.200 0.024 0.000 1.149 199 S CB 1.191 64.403 63.200 0.021 0.000 1.029 199 S HN 0.029 nan 8.310 nan 0.000 0.481 200 P HA -0.125 nan 4.420 nan 0.000 0.216 200 P C 1.525 178.844 177.300 0.032 0.000 1.150 200 P CA 0.817 63.936 63.100 0.031 0.000 0.843 200 P CB 0.139 31.849 31.700 0.018 0.000 0.787 201 V N -0.069 119.859 119.914 0.024 0.000 2.295 201 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 201 V C 2.507 178.621 176.094 0.034 0.000 1.049 201 V CA 2.101 64.415 62.300 0.022 0.000 1.024 201 V CB -1.124 30.709 31.823 0.017 0.000 0.648 201 V HN 0.102 nan 8.190 nan 0.000 0.447 202 E N 0.354 120.574 120.200 0.033 0.000 2.150 202 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 202 E C 2.128 178.759 176.600 0.052 0.000 0.985 202 E CA 1.409 57.829 56.400 0.034 0.000 0.814 202 E CB -0.460 29.253 29.700 0.023 0.000 0.752 202 E HN 0.531 nan 8.360 nan 0.000 0.466 203 A N 0.656 123.520 122.820 0.073 0.000 1.877 203 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 203 A C 2.425 180.151 177.584 0.237 0.000 1.186 203 A CA 2.027 54.144 52.037 0.132 0.000 0.620 203 A CB -0.996 18.095 19.000 0.151 0.000 0.822 203 A HN 0.350 nan 8.150 nan 0.000 0.443 204 A N -0.198 122.720 122.820 0.164 0.000 1.902 204 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 204 A C 2.245 179.918 177.584 0.149 0.000 1.181 204 A CA 1.594 53.721 52.037 0.150 0.000 0.623 204 A CB -0.484 18.540 19.000 0.041 0.000 0.818 204 A HN 0.548 nan 8.150 nan 0.000 0.443 205 R N -0.646 119.909 120.500 0.093 0.000 2.081 205 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 205 R C 2.500 178.842 176.300 0.069 0.000 1.131 205 R CA 1.691 57.831 56.100 0.068 0.000 0.960 205 R CB -0.354 29.971 30.300 0.041 0.000 0.856 205 R HN 0.695 nan 8.270 nan 0.000 0.436 206 Q N -0.345 119.488 119.800 0.054 0.000 2.061 206 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 206 Q C 1.891 177.875 176.000 -0.028 0.000 0.984 206 Q CA 1.687 57.482 55.803 -0.013 0.000 0.846 206 Q CB -0.192 28.499 28.738 -0.078 0.000 0.902 206 Q HN 0.282 nan 8.270 nan 0.000 0.421 207 F N 1.182 121.124 119.950 -0.014 0.000 2.095 207 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 207 F C 2.379 178.177 175.800 -0.004 0.000 1.104 207 F CA 1.233 59.218 58.000 -0.026 0.000 1.232 207 F CB -0.027 38.950 39.000 -0.038 0.000 0.987 207 F HN -0.062 nan 8.300 nan 0.000 0.475 208 K N 0.160 120.681 120.400 0.202 0.000 2.057 208 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 208 K C 2.135 178.795 176.600 0.099 0.000 1.049 208 K CA 1.303 57.665 56.287 0.125 0.000 0.931 208 K CB -0.434 32.117 32.500 0.085 0.000 0.714 208 K HN 0.304 nan 8.250 nan 0.000 0.440 209 R N 0.248 120.790 120.500 0.071 0.000 2.081 209 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 209 R C 2.603 178.939 176.300 0.059 0.000 1.131 209 R CA 1.342 57.474 56.100 0.052 0.000 0.960 209 R CB -0.361 29.954 30.300 0.024 0.000 0.856 209 R HN 0.102 nan 8.270 nan 0.000 0.436 210 S N 0.814 116.539 115.700 0.042 0.000 2.356 210 S HA -0.106 4.363 4.470 -0.001 0.000 0.223 210 S C 1.950 176.640 174.600 0.150 0.000 1.032 210 S CA 1.081 59.306 58.200 0.042 0.000 1.005 210 S CB -0.129 63.046 63.200 -0.041 0.000 0.867 210 S HN 0.193 nan 8.310 nan 0.000 0.449 211 I N 1.540 122.237 120.570 0.211 0.000 2.163 211 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 211 I C 2.745 179.083 176.117 0.368 0.000 1.085 211 I CA 1.226 62.752 61.300 0.377 0.000 1.347 211 I CB -0.505 37.637 38.000 0.238 0.000 1.044 211 I HN 0.374 nan 8.210 nan 0.000 0.408 212 A N 0.064 123.010 122.820 0.211 0.000 1.972 212 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 212 A C 2.188 179.860 177.584 0.147 0.000 1.169 212 A CA 2.012 54.149 52.037 0.167 0.000 0.635 212 A CB -0.478 18.586 19.000 0.106 0.000 0.810 212 A HN 0.418 nan 8.150 nan 0.000 0.446 213 E N -0.029 120.241 120.200 0.117 0.000 2.046 213 E HA -0.037 4.312 4.350 -0.001 0.000 0.190 213 E C 1.822 178.445 176.600 0.039 0.000 0.982 213 E CA 1.005 57.443 56.400 0.063 0.000 0.800 213 E CB -0.289 29.427 29.700 0.028 0.000 0.756 213 E HN 0.573 nan 8.360 nan 0.000 0.449 214 L N -0.885 120.369 121.223 0.053 0.000 2.217 214 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 214 L C 1.668 178.344 176.870 -0.323 0.000 1.107 214 L CA 0.615 55.349 54.840 -0.177 0.000 0.783 214 L CB -0.163 41.710 42.059 -0.310 0.000 0.919 214 L HN 0.315 nan 8.230 nan 0.000 0.442 215 W N -0.148 121.191 121.300 0.066 0.000 3.008 215 W HA 0.322 4.981 4.660 -0.000 0.000 0.355 215 W C 0.947 177.498 176.519 0.053 0.000 1.095 215 W CA -0.128 57.259 57.345 0.070 0.000 1.738 215 W CB 0.164 29.681 29.460 0.095 0.000 1.091 215 W HN -0.024 nan 8.180 nan 0.000 0.574 216 G N 0.000 108.913 108.800 0.188 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.179 45.100 0.132 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925