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 1kw1_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 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.243 58.200 0.073 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 L N 2.332 123.575 121.223 0.034 0.000 2.367 3 L HA 0.367 4.707 4.340 -0.001 0.000 0.275 3 L C -2.187 174.594 176.870 -0.148 0.000 1.129 3 L CA -1.518 53.315 54.840 -0.013 0.000 0.839 3 L CB 0.740 42.823 42.059 0.039 0.000 1.133 3 L HN 0.437 nan 8.230 nan 0.000 0.453 4 P HA 0.104 nan 4.420 nan 0.000 0.268 4 P C -0.318 176.844 177.300 -0.230 0.000 1.205 4 P CA 0.219 63.062 63.100 -0.428 0.000 0.771 4 P CB 0.585 31.829 31.700 -0.759 0.000 0.858 5 M N 1.953 121.405 119.600 -0.248 0.000 2.283 5 M HA 0.314 4.794 4.480 -0.001 0.000 0.314 5 M C -0.025 176.200 176.300 -0.124 0.000 1.153 5 M CA -0.646 54.553 55.300 -0.168 0.000 1.084 5 M CB 0.476 32.954 32.600 -0.203 0.000 1.468 5 M HN 0.161 nan 8.290 nan 0.000 0.474 6 L N 1.910 123.078 121.223 -0.092 0.000 2.313 6 L HA 0.380 4.719 4.340 -0.001 0.000 0.283 6 L C -0.780 176.012 176.870 -0.131 0.000 1.013 6 L CA 0.078 54.867 54.840 -0.085 0.000 0.816 6 L CB 1.395 43.415 42.059 -0.065 0.000 1.236 6 L HN 0.670 nan 8.230 nan 0.000 0.419 7 Q N 4.056 123.772 119.800 -0.140 0.000 2.340 7 Q HA 0.550 4.889 4.340 -0.001 0.000 0.268 7 Q C -1.891 174.012 176.000 -0.162 0.000 1.031 7 Q CA -0.714 54.999 55.803 -0.149 0.000 0.804 7 Q CB 2.380 31.044 28.738 -0.123 0.000 1.286 7 Q HN 0.591 nan 8.270 nan 0.000 0.448 8 V N 3.378 123.194 119.914 -0.163 0.000 2.407 8 V HA 0.750 4.870 4.120 -0.001 0.000 0.278 8 V C -0.679 175.337 176.094 -0.131 0.000 1.037 8 V CA -0.235 61.971 62.300 -0.158 0.000 0.900 8 V CB 1.042 32.773 31.823 -0.153 0.000 0.983 8 V HN 0.886 nan 8.190 nan 0.000 0.459 9 A N 7.429 130.178 122.820 -0.118 0.000 2.276 9 A HA 0.641 4.960 4.320 -0.001 0.000 0.300 9 A C -0.236 177.298 177.584 -0.085 0.000 1.235 9 A CA -0.464 51.513 52.037 -0.099 0.000 0.867 9 A CB 0.193 19.135 19.000 -0.096 0.000 1.137 9 A HN 0.919 nan 8.150 nan 0.000 0.527 10 L N 3.407 124.581 121.223 -0.080 0.000 2.449 10 L HA 0.211 4.550 4.340 -0.001 0.000 0.255 10 L C -0.363 176.466 176.870 -0.068 0.000 1.167 10 L CA -0.258 54.540 54.840 -0.071 0.000 1.090 10 L CB 0.206 42.224 42.059 -0.069 0.000 1.385 10 L HN 0.609 nan 8.230 nan 0.000 0.411 11 D N 1.727 122.091 120.400 -0.059 0.000 3.057 11 D HA 0.137 4.776 4.640 -0.001 0.000 0.246 11 D C 0.054 176.325 176.300 -0.048 0.000 1.238 11 D CA 0.147 54.116 54.000 -0.051 0.000 0.949 11 D CB 0.257 41.033 40.800 -0.039 0.000 1.086 11 D HN 0.461 nan 8.370 nan 0.000 0.487 12 N N 0.282 118.945 118.700 -0.061 0.000 2.482 12 N HA 0.153 4.893 4.740 -0.001 0.000 0.279 12 N C 1.153 176.624 175.510 -0.066 0.000 1.182 12 N CA -0.410 52.602 53.050 -0.064 0.000 0.969 12 N CB 1.646 40.082 38.487 -0.084 0.000 1.201 12 N HN 0.140 nan 8.380 nan 0.000 0.523 13 Q N -0.414 119.349 119.800 -0.061 0.000 2.391 13 Q HA 0.048 4.387 4.340 -0.001 0.000 0.211 13 Q C 0.187 176.146 176.000 -0.069 0.000 0.908 13 Q CA 0.683 56.452 55.803 -0.056 0.000 0.920 13 Q CB 0.491 29.204 28.738 -0.042 0.000 1.056 13 Q HN 0.709 nan 8.270 nan 0.000 0.523 14 T N -3.555 110.945 114.554 -0.089 0.000 2.906 14 T HA 0.344 4.694 4.350 -0.001 0.000 0.295 14 T C 0.868 175.456 174.700 -0.186 0.000 1.075 14 T CA -0.806 61.229 62.100 -0.109 0.000 1.005 14 T CB 1.406 70.225 68.868 -0.081 0.000 1.136 14 T HN -0.255 nan 8.240 nan 0.000 0.498 15 M N 1.925 121.381 119.600 -0.240 0.000 2.080 15 M HA -0.072 4.408 4.480 -0.001 0.000 0.260 15 M C 2.145 178.033 176.300 -0.686 0.000 1.068 15 M CA 1.949 56.945 55.300 -0.506 0.000 1.109 15 M CB -1.453 30.886 32.600 -0.435 0.000 1.342 15 M HN 0.934 nan 8.290 nan 0.000 0.405 16 D N -1.053 119.164 120.400 -0.305 0.000 2.123 16 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 16 D C 1.978 178.222 176.300 -0.093 0.000 0.992 16 D CA 1.929 55.864 54.000 -0.107 0.000 0.833 16 D CB -0.629 40.175 40.800 0.007 0.000 0.954 16 D HN 0.351 nan 8.370 nan 0.000 0.455 17 S N 0.477 116.109 115.700 -0.115 0.000 2.382 17 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 17 S C 2.207 176.757 174.600 -0.084 0.000 1.027 17 S CA 1.474 59.631 58.200 -0.072 0.000 0.991 17 S CB -0.408 62.752 63.200 -0.068 0.000 0.823 17 S HN 0.450 nan 8.310 nan 0.000 0.469 18 A N 0.135 122.848 122.820 -0.179 0.000 1.930 18 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 18 A C 1.888 179.459 177.584 -0.022 0.000 1.175 18 A CA 1.358 53.304 52.037 -0.150 0.000 0.627 18 A CB -0.947 17.906 19.000 -0.245 0.000 0.815 18 A HN 0.670 nan 8.150 nan 0.000 0.443 19 Y N 0.637 120.951 120.300 0.024 0.000 2.352 19 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 19 Y C 2.212 178.131 175.900 0.032 0.000 1.136 19 Y CA 0.711 58.838 58.100 0.044 0.000 1.227 19 Y CB -0.749 37.736 38.460 0.041 0.000 0.991 19 Y HN 0.493 nan 8.280 nan 0.000 0.545 20 E N -0.854 119.435 120.200 0.150 0.000 2.204 20 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 20 E C 1.730 178.370 176.600 0.066 0.000 0.990 20 E CA 1.636 58.090 56.400 0.090 0.000 0.821 20 E CB -0.141 29.589 29.700 0.049 0.000 0.750 20 E HN 0.404 nan 8.360 nan 0.000 0.477 21 T N 0.142 114.731 114.554 0.058 0.000 2.866 21 T HA -0.108 4.242 4.350 -0.001 0.000 0.250 21 T C 2.257 176.972 174.700 0.025 0.000 1.033 21 T CA 1.586 63.701 62.100 0.025 0.000 1.145 21 T CB -0.395 68.470 68.868 -0.004 0.000 0.866 21 T HN 0.366 nan 8.240 nan 0.000 0.434 22 T N 2.681 117.272 114.554 0.061 0.000 2.759 22 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 22 T C 1.985 176.712 174.700 0.045 0.000 1.042 22 T CA 1.419 63.530 62.100 0.017 0.000 1.140 22 T CB -0.553 68.400 68.868 0.141 0.000 0.864 22 T HN 0.585 nan 8.240 nan 0.000 0.455 23 R N 1.086 121.659 120.500 0.121 0.000 2.241 23 R HA 0.124 4.463 4.340 -0.001 0.000 0.224 23 R C 2.213 178.544 176.300 0.052 0.000 1.101 23 R CA 1.151 57.313 56.100 0.104 0.000 0.995 23 R CB -0.686 29.666 30.300 0.087 0.000 0.870 23 R HN 0.406 nan 8.270 nan 0.000 0.463 24 L N 0.429 121.669 121.223 0.027 0.000 2.200 24 L HA 0.138 4.477 4.340 -0.001 0.000 0.200 24 L C 1.669 178.531 176.870 -0.014 0.000 1.072 24 L CA 0.352 55.198 54.840 0.010 0.000 0.787 24 L CB 0.004 42.069 42.059 0.010 0.000 0.957 24 L HN 0.247 nan 8.230 nan 0.000 0.459 25 I N -3.684 116.860 120.570 -0.045 0.000 4.025 25 I HA 0.378 4.548 4.170 -0.001 0.000 0.336 25 I C 2.029 178.065 176.117 -0.135 0.000 1.390 25 I CA -0.038 61.219 61.300 -0.073 0.000 1.099 25 I CB -0.551 37.406 38.000 -0.071 0.000 1.049 25 I HN -0.079 nan 8.210 nan 0.000 0.394 26 A N 1.176 123.874 122.820 -0.205 0.000 1.927 26 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 26 A C 2.063 179.514 177.584 -0.222 0.000 1.185 26 A CA 2.045 53.849 52.037 -0.388 0.000 0.639 26 A CB -0.501 18.087 19.000 -0.687 0.000 0.820 26 A HN 0.481 nan 8.150 nan 0.000 0.451 27 E N -0.463 119.683 120.200 -0.090 0.000 2.489 27 E HA -0.001 4.349 4.350 -0.001 0.000 0.193 27 E C 1.208 177.790 176.600 -0.031 0.000 1.057 27 E CA 0.233 56.621 56.400 -0.020 0.000 0.866 27 E CB 0.043 29.760 29.700 0.030 0.000 0.916 27 E HN 0.634 nan 8.360 nan 0.000 0.500 28 E N 0.298 120.466 120.200 -0.053 0.000 2.400 28 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 28 E C 1.148 177.716 176.600 -0.055 0.000 1.012 28 E CA 0.121 56.498 56.400 -0.038 0.000 0.875 28 E CB 0.644 30.327 29.700 -0.029 0.000 0.859 28 E HN 0.121 nan 8.360 nan 0.000 0.498 29 V N -1.779 118.079 119.914 -0.093 0.000 3.103 29 V HA 0.396 4.516 4.120 -0.001 0.000 0.318 29 V C 0.521 176.540 176.094 -0.126 0.000 1.114 29 V CA -0.756 61.477 62.300 -0.113 0.000 1.020 29 V CB 2.043 33.778 31.823 -0.147 0.000 1.085 29 V HN -0.264 nan 8.190 nan 0.000 0.446 30 D N 0.474 120.794 120.400 -0.134 0.000 2.338 30 D HA 0.297 4.937 4.640 -0.001 0.000 0.224 30 D C 0.413 176.592 176.300 -0.202 0.000 0.967 30 D CA 1.260 55.172 54.000 -0.146 0.000 0.896 30 D CB 0.766 41.489 40.800 -0.129 0.000 1.028 30 D HN 0.526 nan 8.370 nan 0.000 0.493 31 I N 1.529 121.971 120.570 -0.213 0.000 2.465 31 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 31 I C -0.432 175.551 176.117 -0.224 0.000 1.014 31 I CA -0.632 60.514 61.300 -0.255 0.000 1.093 31 I CB 2.760 40.602 38.000 -0.262 0.000 1.267 31 I HN -0.312 nan 8.210 nan 0.000 0.431 32 I N 5.672 126.103 120.570 -0.231 0.000 2.312 32 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 32 I C 0.142 176.169 176.117 -0.150 0.000 1.008 32 I CA -0.285 60.900 61.300 -0.190 0.000 1.226 32 I CB 1.169 39.053 38.000 -0.193 0.000 1.371 32 I HN 0.619 nan 8.210 nan 0.000 0.468 33 E N 6.416 126.541 120.200 -0.125 0.000 2.175 33 E HA 0.346 4.696 4.350 -0.001 0.000 0.278 33 E C -1.291 175.258 176.600 -0.085 0.000 0.969 33 E CA -0.682 55.657 56.400 -0.102 0.000 0.796 33 E CB 1.922 31.564 29.700 -0.097 0.000 1.104 33 E HN 0.334 nan 8.360 nan 0.000 0.395 34 V N 4.927 124.793 119.914 -0.079 0.000 2.322 34 V HA 0.250 4.370 4.120 -0.001 0.000 0.258 34 V C 0.941 176.988 176.094 -0.078 0.000 1.074 34 V CA -0.242 62.014 62.300 -0.073 0.000 0.909 34 V CB 0.484 32.264 31.823 -0.071 0.000 1.090 34 V HN 0.762 nan 8.190 nan 0.000 0.486 35 G N 3.570 112.324 108.800 -0.077 0.000 2.690 35 G HA2 0.170 4.130 3.960 -0.001 0.000 0.239 35 G HA3 0.170 4.130 3.960 -0.001 0.000 0.239 35 G C 1.098 175.956 174.900 -0.070 0.000 1.233 35 G CA 0.257 45.311 45.100 -0.076 0.000 0.847 35 G HN 0.622 nan 8.290 nan 0.000 0.588 36 T N 1.452 115.966 114.554 -0.067 0.000 2.720 36 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 36 T C 2.475 177.145 174.700 -0.050 0.000 1.037 36 T CA 1.475 63.540 62.100 -0.058 0.000 1.144 36 T CB -0.226 68.612 68.868 -0.049 0.000 0.864 36 T HN 0.400 nan 8.240 nan 0.000 0.444 37 I N 0.507 121.050 120.570 -0.045 0.000 2.208 37 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 37 I C 2.282 178.369 176.117 -0.050 0.000 1.097 37 I CA 0.892 62.167 61.300 -0.041 0.000 1.363 37 I CB -0.325 37.654 38.000 -0.036 0.000 1.051 37 I HN 0.167 nan 8.210 nan 0.000 0.413 38 L N 0.174 121.362 121.223 -0.059 0.000 2.093 38 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 38 L C 2.489 179.320 176.870 -0.065 0.000 1.085 38 L CA 1.722 56.521 54.840 -0.069 0.000 0.755 38 L CB -0.641 41.370 42.059 -0.080 0.000 0.904 38 L HN 0.295 nan 8.230 nan 0.000 0.435 39 C N -1.668 117.595 119.300 -0.063 0.000 2.436 39 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 39 C C 2.717 177.675 174.990 -0.052 0.000 1.241 39 C CA 1.047 60.028 59.018 -0.061 0.000 1.721 39 C CB -0.917 26.784 27.740 -0.065 0.000 2.043 39 C HN 0.450 nan 8.230 nan 0.000 0.472 40 V N 1.160 121.045 119.914 -0.047 0.000 2.515 40 V HA -0.060 4.059 4.120 -0.001 0.000 0.250 40 V C 2.540 178.611 176.094 -0.038 0.000 1.058 40 V CA 2.257 64.534 62.300 -0.039 0.000 1.064 40 V CB -1.374 30.428 31.823 -0.034 0.000 0.675 40 V HN 0.701 nan 8.190 nan 0.000 0.461 41 G N -0.745 108.029 108.800 -0.043 0.000 2.394 41 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.214 41 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.214 41 G C 1.448 176.322 174.900 -0.044 0.000 1.176 41 G CA 0.514 45.589 45.100 -0.043 0.000 0.786 41 G HN 0.499 nan 8.290 nan 0.000 0.533 42 E N -0.134 120.036 120.200 -0.051 0.000 2.465 42 E HA 0.282 4.631 4.350 -0.001 0.000 0.209 42 E C 1.302 177.878 176.600 -0.041 0.000 0.951 42 E CA 0.568 56.940 56.400 -0.048 0.000 0.997 42 E CB 1.151 30.814 29.700 -0.062 0.000 1.025 42 E HN 0.436 nan 8.360 nan 0.000 0.500 43 G N 0.896 109.670 108.800 -0.043 0.000 2.757 43 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.638 43 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.638 43 G C 0.575 175.448 174.900 -0.045 0.000 1.344 43 G CA -0.243 44.833 45.100 -0.040 0.000 0.855 43 G HN 0.098 nan 8.290 nan 0.000 0.537 44 V N 1.341 121.227 119.914 -0.047 0.000 2.982 44 V HA -0.162 3.958 4.120 -0.001 0.000 0.265 44 V C 2.860 178.929 176.094 -0.042 0.000 1.122 44 V CA 3.167 65.434 62.300 -0.054 0.000 1.143 44 V CB -0.774 31.014 31.823 -0.058 0.000 0.726 44 V HN 0.878 nan 8.190 nan 0.000 0.507 45 R N 0.344 120.826 120.500 -0.030 0.000 2.189 45 R HA 0.017 4.356 4.340 -0.001 0.000 0.223 45 R C 2.132 178.425 176.300 -0.011 0.000 1.092 45 R CA 1.434 57.524 56.100 -0.017 0.000 0.989 45 R CB -0.795 29.499 30.300 -0.010 0.000 0.876 45 R HN 0.425 nan 8.270 nan 0.000 0.457 46 A N 1.542 124.346 122.820 -0.026 0.000 1.883 46 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 46 A C 2.374 179.953 177.584 -0.009 0.000 1.186 46 A CA 1.704 53.725 52.037 -0.025 0.000 0.624 46 A CB -0.620 18.347 19.000 -0.054 0.000 0.822 46 A HN 0.176 nan 8.150 nan 0.000 0.444 47 V N 0.119 120.014 119.914 -0.031 0.000 2.295 47 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 47 V C 2.669 178.754 176.094 -0.016 0.000 1.049 47 V CA 2.362 64.640 62.300 -0.037 0.000 1.024 47 V CB -0.858 30.921 31.823 -0.075 0.000 0.648 47 V HN 0.684 nan 8.190 nan 0.000 0.447 48 R N 0.016 120.507 120.500 -0.014 0.000 2.073 48 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 48 R C 2.063 178.367 176.300 0.007 0.000 1.134 48 R CA 2.108 58.205 56.100 -0.004 0.000 0.952 48 R CB -0.369 29.929 30.300 -0.004 0.000 0.850 48 R HN 0.503 nan 8.270 nan 0.000 0.433 49 D N 0.659 121.075 120.400 0.027 0.000 2.097 49 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 49 D C 2.028 178.353 176.300 0.042 0.000 0.989 49 D CA 1.114 55.143 54.000 0.048 0.000 0.827 49 D CB -0.221 40.654 40.800 0.124 0.000 0.966 49 D HN 0.255 nan 8.370 nan 0.000 0.456 50 L N 0.269 121.551 121.223 0.098 0.000 2.083 50 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 50 L C 2.313 179.221 176.870 0.063 0.000 1.083 50 L CA 0.975 55.897 54.840 0.138 0.000 0.752 50 L CB -0.214 41.956 42.059 0.185 0.000 0.899 50 L HN -0.039 nan 8.230 nan 0.000 0.433 51 K N 0.510 120.925 120.400 0.026 0.000 2.097 51 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 51 K C 1.955 178.538 176.600 -0.029 0.000 1.050 51 K CA 1.464 57.754 56.287 0.005 0.000 0.938 51 K CB -0.276 32.223 32.500 -0.002 0.000 0.718 51 K HN 0.226 nan 8.250 nan 0.000 0.442 52 A N 0.100 122.889 122.820 -0.053 0.000 2.015 52 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 52 A C 2.064 179.548 177.584 -0.167 0.000 1.163 52 A CA 1.083 53.073 52.037 -0.078 0.000 0.646 52 A CB -0.417 18.544 19.000 -0.064 0.000 0.806 52 A HN 0.303 nan 8.150 nan 0.000 0.448 53 L N -2.417 118.626 121.223 -0.299 0.000 2.162 53 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 53 L C 0.179 176.573 176.870 -0.794 0.000 1.086 53 L CA 0.678 55.125 54.840 -0.655 0.000 0.778 53 L CB -0.005 41.454 42.059 -1.000 0.000 0.928 53 L HN 0.487 nan 8.230 nan 0.000 0.446 54 Y N -1.038 119.251 120.300 -0.019 0.000 2.511 54 Y HA 0.265 4.815 4.550 -0.000 0.000 0.356 54 Y C -1.699 174.142 175.900 -0.098 0.000 1.002 54 Y CA -2.652 55.414 58.100 -0.057 0.000 1.127 54 Y CB -0.223 38.136 38.460 -0.169 0.000 1.137 54 Y HN -0.052 nan 8.280 nan 0.000 0.652 55 P HA -0.214 nan 4.420 nan 0.000 0.220 55 P C 1.052 178.401 177.300 0.082 0.000 1.148 55 P CA 1.811 64.957 63.100 0.077 0.000 0.803 55 P CB 0.180 31.926 31.700 0.077 0.000 0.782 56 H N -1.773 117.312 119.070 0.026 0.000 2.551 56 H HA 0.227 4.783 4.556 -0.001 0.000 0.266 56 H C 0.395 175.716 175.328 -0.011 0.000 0.977 56 H CA 0.217 56.271 56.048 0.009 0.000 1.163 56 H CB -0.242 29.528 29.762 0.014 0.000 1.381 56 H HN -0.012 nan 8.280 nan 0.000 0.581 57 K N 1.387 121.527 120.400 -0.434 0.000 2.098 57 K HA 0.365 4.684 4.320 -0.001 0.000 0.258 57 K C 0.155 176.604 176.600 -0.252 0.000 0.973 57 K CA -0.969 55.101 56.287 -0.362 0.000 0.898 57 K CB 2.129 34.375 32.500 -0.422 0.000 1.057 57 K HN 0.080 nan 8.250 nan 0.000 0.447 58 I N 2.060 122.449 120.570 -0.301 0.000 2.533 58 I HA 0.004 4.174 4.170 -0.001 0.000 0.284 58 I C -0.100 175.798 176.117 -0.365 0.000 1.109 58 I CA -0.326 60.728 61.300 -0.410 0.000 1.412 58 I CB 0.641 38.249 38.000 -0.654 0.000 1.396 58 I HN -0.018 nan 8.210 nan 0.000 0.543 59 V N 8.155 127.890 119.914 -0.297 0.000 2.357 59 V HA 0.337 4.457 4.120 -0.001 0.000 0.284 59 V C -0.143 175.830 176.094 -0.202 0.000 1.018 59 V CA -0.582 61.596 62.300 -0.203 0.000 0.841 59 V CB 1.725 33.484 31.823 -0.108 0.000 0.991 59 V HN 0.486 nan 8.190 nan 0.000 0.437 60 L N 4.946 126.069 121.223 -0.166 0.000 2.295 60 L HA 0.858 5.198 4.340 -0.001 0.000 0.285 60 L C 0.344 177.167 176.870 -0.079 0.000 1.035 60 L CA -0.359 54.436 54.840 -0.074 0.000 0.806 60 L CB 1.386 43.444 42.059 -0.001 0.000 1.214 60 L HN 0.700 nan 8.230 nan 0.000 0.426 61 A N 3.210 125.975 122.820 -0.092 0.000 2.280 61 A HA 0.241 4.561 4.320 -0.001 0.000 0.320 61 A C -0.439 177.082 177.584 -0.105 0.000 1.366 61 A CA -0.532 51.433 52.037 -0.120 0.000 0.938 61 A CB 0.288 19.180 19.000 -0.181 0.000 1.157 61 A HN 0.711 nan 8.150 nan 0.000 0.536 62 D N 3.496 123.841 120.400 -0.092 0.000 2.688 62 D HA 0.366 5.005 4.640 -0.001 0.000 0.228 62 D C 1.202 177.446 176.300 -0.093 0.000 1.116 62 D CA 0.552 54.497 54.000 -0.091 0.000 1.023 62 D CB 0.296 41.040 40.800 -0.092 0.000 1.100 62 D HN 0.492 nan 8.370 nan 0.000 0.487 63 A N 2.402 125.160 122.820 -0.104 0.000 2.067 63 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 63 A C 1.163 178.698 177.584 -0.081 0.000 1.156 63 A CA 0.221 52.201 52.037 -0.096 0.000 0.683 63 A CB -0.214 18.718 19.000 -0.114 0.000 0.808 63 A HN 0.540 nan 8.150 nan 0.000 0.455 64 K N -0.530 119.817 120.400 -0.088 0.000 3.257 64 K HA -0.161 4.159 4.320 -0.001 0.000 0.270 64 K C -0.774 175.787 176.600 -0.066 0.000 0.984 64 K CA 0.465 56.704 56.287 -0.080 0.000 0.739 64 K CB -1.704 30.759 32.500 -0.061 0.000 1.351 64 K HN 0.634 nan 8.250 nan 0.000 0.463 65 I N 0.345 120.872 120.570 -0.072 0.000 2.821 65 I HA -0.175 3.994 4.170 -0.001 0.000 0.294 65 I C 1.552 177.648 176.117 -0.035 0.000 1.210 65 I CA 0.799 62.068 61.300 -0.051 0.000 1.430 65 I CB 0.745 38.714 38.000 -0.051 0.000 1.356 65 I HN 0.456 nan 8.210 nan 0.000 0.563 66 A N 4.137 126.946 122.820 -0.017 0.000 2.287 66 A HA 0.231 4.551 4.320 -0.001 0.000 0.214 66 A C 0.230 177.822 177.584 0.013 0.000 1.228 66 A CA 0.376 52.413 52.037 0.000 0.000 0.939 66 A CB 0.265 19.267 19.000 0.003 0.000 0.992 66 A HN 0.746 nan 8.150 nan 0.000 0.502 67 D N -4.056 116.349 120.400 0.009 0.000 2.755 67 D HA 0.443 5.082 4.640 -0.001 0.000 0.277 67 D C -0.210 176.098 176.300 0.013 0.000 1.261 67 D CA 0.573 54.583 54.000 0.016 0.000 0.759 67 D CB 0.817 41.628 40.800 0.017 0.000 1.279 67 D HN 1.067 nan 8.370 nan 0.000 0.420 68 A N 0.139 122.970 122.820 0.018 0.000 2.791 68 A HA -0.064 4.256 4.320 -0.001 0.000 0.292 68 A C 1.565 179.161 177.584 0.019 0.000 1.487 68 A CA 2.083 54.131 52.037 0.018 0.000 0.760 68 A CB -2.231 16.775 19.000 0.011 0.000 1.031 68 A HN 1.023 nan 8.150 nan 0.000 0.503 69 G N -0.484 108.331 108.800 0.025 0.000 2.450 69 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 69 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 69 G C 1.315 176.243 174.900 0.047 0.000 1.130 69 G CA 1.488 46.606 45.100 0.030 0.000 0.760 69 G HN 0.829 nan 8.290 nan 0.000 0.557 70 K N -0.137 120.293 120.400 0.051 0.000 2.103 70 K HA 0.123 4.443 4.320 -0.001 0.000 0.204 70 K C 2.417 179.055 176.600 0.064 0.000 1.052 70 K CA 0.505 56.833 56.287 0.067 0.000 0.945 70 K CB -0.151 32.386 32.500 0.061 0.000 0.722 70 K HN 0.379 nan 8.250 nan 0.000 0.443 71 I N 0.850 121.445 120.570 0.042 0.000 2.193 71 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 71 I C 2.208 178.333 176.117 0.014 0.000 1.084 71 I CA 0.938 62.257 61.300 0.031 0.000 1.365 71 I CB -0.187 37.825 38.000 0.021 0.000 1.064 71 I HN 0.131 nan 8.210 nan 0.000 0.410 72 L N 0.573 121.796 121.223 0.000 0.000 2.056 72 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 72 L C 2.916 179.752 176.870 -0.056 0.000 1.078 72 L CA 1.770 56.591 54.840 -0.030 0.000 0.749 72 L CB -0.566 41.471 42.059 -0.036 0.000 0.901 72 L HN 0.380 nan 8.230 nan 0.000 0.433 73 S N -0.079 115.610 115.700 -0.019 0.000 2.356 73 S HA -0.305 4.164 4.470 -0.001 0.000 0.223 73 S C 2.064 176.678 174.600 0.023 0.000 1.032 73 S CA 1.337 59.528 58.200 -0.016 0.000 1.005 73 S CB -0.576 62.723 63.200 0.164 0.000 0.867 73 S HN 0.352 nan 8.310 nan 0.000 0.449 74 R N 0.812 121.363 120.500 0.084 0.000 2.117 74 R HA -0.052 4.287 4.340 -0.001 0.000 0.243 74 R C 2.497 178.761 176.300 -0.060 0.000 1.143 74 R CA 1.808 57.937 56.100 0.047 0.000 0.968 74 R CB -0.427 29.933 30.300 0.100 0.000 0.863 74 R HN 0.501 nan 8.270 nan 0.000 0.444 75 M N -0.570 118.996 119.600 -0.058 0.000 2.086 75 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 75 M C 2.511 178.728 176.300 -0.139 0.000 1.067 75 M CA 1.621 56.876 55.300 -0.075 0.000 1.116 75 M CB -0.193 32.371 32.600 -0.061 0.000 1.348 75 M HN 0.346 nan 8.290 nan 0.000 0.407 76 C N -0.477 118.687 119.300 -0.226 0.000 2.446 76 C HA -0.116 4.344 4.460 -0.001 0.000 0.277 76 C C 2.480 177.234 174.990 -0.393 0.000 1.275 76 C CA 0.457 59.277 59.018 -0.331 0.000 1.727 76 C CB -1.126 26.333 27.740 -0.467 0.000 2.010 76 C HN 0.432 nan 8.230 nan 0.000 0.486 77 F N 1.302 121.041 119.950 -0.352 0.000 2.234 77 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 77 F C 2.383 177.841 175.800 -0.570 0.000 1.087 77 F CA 1.269 58.909 58.000 -0.600 0.000 1.340 77 F CB -0.826 37.455 39.000 -1.198 0.000 1.031 77 F HN 0.343 nan 8.300 nan 0.000 0.500 78 E N -0.316 119.727 120.200 -0.261 0.000 2.338 78 E HA -0.072 4.277 4.350 -0.001 0.000 0.197 78 E C 1.945 178.546 176.600 0.000 0.000 1.007 78 E CA 0.715 57.093 56.400 -0.037 0.000 0.849 78 E CB -0.179 29.537 29.700 0.027 0.000 0.774 78 E HN 0.319 nan 8.360 nan 0.000 0.506 79 A N 0.707 123.496 122.820 -0.052 0.000 2.307 79 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 79 A C 0.215 177.787 177.584 -0.021 0.000 1.228 79 A CA 0.179 52.195 52.037 -0.035 0.000 0.857 79 A CB -0.374 18.588 19.000 -0.063 0.000 0.897 79 A HN 0.381 nan 8.150 nan 0.000 0.495 80 N N -2.409 116.293 118.700 0.002 0.000 2.926 80 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 80 N C 0.184 175.708 175.510 0.022 0.000 1.100 80 N CA 0.045 53.122 53.050 0.045 0.000 0.777 80 N CB -1.567 36.946 38.487 0.042 0.000 1.112 80 N HN 0.673 nan 8.380 nan 0.000 0.552 81 A N 0.060 122.854 122.820 -0.042 0.000 2.406 81 A HA 0.209 4.529 4.320 -0.001 0.000 0.243 81 A C 0.937 178.560 177.584 0.064 0.000 1.082 81 A CA 0.259 52.242 52.037 -0.090 0.000 0.786 81 A CB 0.405 19.232 19.000 -0.288 0.000 1.029 81 A HN 0.242 nan 8.150 nan 0.000 0.495 82 D N -0.517 119.900 120.400 0.028 0.000 2.338 82 D HA 0.058 4.698 4.640 -0.001 0.000 0.224 82 D C -0.417 176.152 176.300 0.447 0.000 0.967 82 D CA 0.994 55.071 54.000 0.128 0.000 0.896 82 D CB 0.192 40.863 40.800 -0.214 0.000 1.028 82 D HN 0.601 nan 8.370 nan 0.000 0.493 83 W N 1.111 122.439 121.300 0.046 0.000 2.864 83 W HA 0.473 5.132 4.660 -0.001 0.000 0.343 83 W C -0.273 176.151 176.519 -0.158 0.000 1.109 83 W CA -1.286 56.071 57.345 0.020 0.000 1.192 83 W CB 0.756 30.216 29.460 -0.000 0.000 1.426 83 W HN -0.366 nan 8.180 nan 0.000 0.529 84 V N -0.983 118.970 119.914 0.064 0.000 3.007 84 V HA 0.899 5.018 4.120 -0.001 0.000 0.311 84 V C -0.298 175.751 176.094 -0.075 0.000 1.120 84 V CA -1.093 61.135 62.300 -0.120 0.000 0.980 84 V CB 1.243 32.872 31.823 -0.323 0.000 1.033 84 V HN 0.561 nan 8.190 nan 0.000 0.429 85 T N 0.191 114.682 114.554 -0.105 0.000 2.859 85 T HA 0.816 5.165 4.350 -0.001 0.000 0.281 85 T C -0.560 174.058 174.700 -0.138 0.000 1.005 85 T CA -0.719 61.303 62.100 -0.130 0.000 1.025 85 T CB 1.579 70.370 68.868 -0.129 0.000 0.977 85 T HN 0.962 nan 8.240 nan 0.000 0.458 86 V N 3.573 123.380 119.914 -0.177 0.000 2.487 86 V HA 0.410 4.530 4.120 -0.001 0.000 0.298 86 V C 0.122 176.097 176.094 -0.198 0.000 1.028 86 V CA -1.052 61.152 62.300 -0.161 0.000 0.860 86 V CB 1.445 33.172 31.823 -0.159 0.000 0.991 86 V HN 0.983 nan 8.190 nan 0.000 0.427 87 I N 5.300 125.793 120.570 -0.127 0.000 2.752 87 I HA 0.028 4.197 4.170 -0.001 0.000 0.287 87 I C 1.723 177.775 176.117 -0.108 0.000 1.188 87 I CA 0.243 61.477 61.300 -0.110 0.000 1.427 87 I CB 0.973 38.947 38.000 -0.043 0.000 1.365 87 I HN 0.974 nan 8.210 nan 0.000 0.585 88 C N 4.412 123.641 119.300 -0.119 0.000 2.410 88 C HA -0.164 4.296 4.460 -0.001 0.000 0.281 88 C C 2.627 177.776 174.990 0.266 0.000 1.318 88 C CA 0.667 59.688 59.018 0.005 0.000 1.776 88 C CB -2.571 25.169 27.740 -0.000 0.000 1.942 88 C HN 0.926 nan 8.230 nan 0.000 0.508 89 C N 1.383 120.790 119.300 0.178 0.000 2.626 89 C HA 0.613 5.073 4.460 -0.001 0.000 0.266 89 C C 1.654 176.737 174.990 0.155 0.000 1.317 89 C CA -0.708 58.425 59.018 0.193 0.000 1.716 89 C CB -2.258 25.578 27.740 0.159 0.000 1.819 89 C HN 0.783 nan 8.230 nan 0.000 0.578 90 A N 1.656 124.553 122.820 0.129 0.000 2.531 90 A HA 0.295 4.614 4.320 -0.001 0.000 0.236 90 A C 0.108 177.773 177.584 0.136 0.000 1.062 90 A CA 0.305 52.403 52.037 0.102 0.000 0.760 90 A CB -0.111 18.926 19.000 0.061 0.000 0.995 90 A HN 0.674 nan 8.150 nan 0.000 0.501 91 D N 0.837 121.297 120.400 0.100 0.000 2.472 91 D HA 0.037 4.677 4.640 -0.001 0.000 0.237 91 D C 1.118 177.489 176.300 0.118 0.000 1.141 91 D CA 0.076 54.134 54.000 0.096 0.000 0.875 91 D CB 0.307 41.148 40.800 0.068 0.000 1.192 91 D HN 0.407 nan 8.370 nan 0.000 0.450 92 I N 3.366 124.011 120.570 0.124 0.000 2.315 92 I HA -0.267 3.903 4.170 -0.001 0.000 0.251 92 I C 1.465 177.650 176.117 0.113 0.000 1.125 92 I CA 1.476 62.864 61.300 0.146 0.000 1.392 92 I CB -0.344 37.722 38.000 0.111 0.000 1.065 92 I HN 0.469 nan 8.210 nan 0.000 0.424 93 N N -0.254 118.495 118.700 0.083 0.000 2.244 93 N HA -0.125 4.615 4.740 -0.001 0.000 0.183 93 N C 1.718 177.266 175.510 0.064 0.000 1.016 93 N CA 1.800 54.890 53.050 0.066 0.000 0.866 93 N CB -0.355 38.164 38.487 0.052 0.000 0.980 93 N HN 0.427 nan 8.380 nan 0.000 0.430 94 T N 1.190 115.783 114.554 0.066 0.000 2.777 94 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 94 T C 2.062 176.793 174.700 0.053 0.000 1.040 94 T CA 1.285 63.417 62.100 0.053 0.000 1.141 94 T CB -0.216 68.680 68.868 0.048 0.000 0.868 94 T HN 0.310 nan 8.240 nan 0.000 0.444 95 A N 1.674 124.535 122.820 0.068 0.000 1.902 95 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 95 A C 2.270 179.891 177.584 0.062 0.000 1.181 95 A CA 1.469 53.538 52.037 0.053 0.000 0.623 95 A CB -0.394 18.661 19.000 0.092 0.000 0.818 95 A HN 0.431 nan 8.150 nan 0.000 0.443 96 K N -0.846 119.601 120.400 0.078 0.000 2.026 96 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 96 K C 2.158 178.793 176.600 0.059 0.000 1.048 96 K CA 1.089 57.417 56.287 0.069 0.000 0.929 96 K CB -0.459 32.082 32.500 0.068 0.000 0.713 96 K HN 0.462 nan 8.250 nan 0.000 0.439 97 G N 1.080 109.915 108.800 0.058 0.000 2.422 97 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 97 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 97 G C 1.599 176.543 174.900 0.073 0.000 1.146 97 G CA 0.996 46.131 45.100 0.059 0.000 0.769 97 G HN 0.358 nan 8.290 nan 0.000 0.547 98 A N 0.253 123.118 122.820 0.074 0.000 1.930 98 A HA 0.121 4.441 4.320 -0.001 0.000 0.217 98 A C 2.320 179.980 177.584 0.126 0.000 1.175 98 A CA 1.541 53.643 52.037 0.107 0.000 0.627 98 A CB -0.379 18.666 19.000 0.074 0.000 0.815 98 A HN 0.396 nan 8.150 nan 0.000 0.443 99 L N 0.235 121.504 121.223 0.078 0.000 2.093 99 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 99 L C 1.850 178.744 176.870 0.040 0.000 1.085 99 L CA 2.591 57.465 54.840 0.057 0.000 0.755 99 L CB -0.682 41.401 42.059 0.040 0.000 0.904 99 L HN 0.473 nan 8.230 nan 0.000 0.435 100 D N -1.459 118.968 120.400 0.046 0.000 2.117 100 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 100 D C 2.120 178.440 176.300 0.034 0.000 0.987 100 D CA 1.325 55.344 54.000 0.033 0.000 0.829 100 D CB 0.132 40.955 40.800 0.039 0.000 0.961 100 D HN 0.203 nan 8.370 nan 0.000 0.460 101 V N 0.447 120.403 119.914 0.070 0.000 2.453 101 V HA -0.141 3.979 4.120 -0.001 0.000 0.247 101 V C 2.473 178.541 176.094 -0.044 0.000 1.048 101 V CA 1.504 63.869 62.300 0.108 0.000 1.049 101 V CB -0.720 31.220 31.823 0.196 0.000 0.672 101 V HN 0.303 nan 8.190 nan 0.000 0.457 102 A N -0.018 122.708 122.820 -0.157 0.000 1.908 102 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 102 A C 2.277 179.692 177.584 -0.282 0.000 1.181 102 A CA 2.046 53.778 52.037 -0.508 0.000 0.627 102 A CB -0.452 18.511 19.000 -0.061 0.000 0.818 102 A HN 0.539 nan 8.150 nan 0.000 0.445 103 K N -0.272 120.061 120.400 -0.111 0.000 2.147 103 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 103 K C 1.794 178.337 176.600 -0.095 0.000 1.049 103 K CA 1.508 57.751 56.287 -0.074 0.000 0.936 103 K CB -0.166 32.309 32.500 -0.040 0.000 0.722 103 K HN 0.655 nan 8.250 nan 0.000 0.446 104 E N -0.347 119.792 120.200 -0.103 0.000 2.204 104 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 104 E C 0.766 177.131 176.600 -0.392 0.000 0.989 104 E CA 0.829 57.099 56.400 -0.217 0.000 0.824 104 E CB 0.057 29.625 29.700 -0.220 0.000 0.756 104 E HN 0.274 nan 8.360 nan 0.000 0.477 105 F N 0.357 120.137 119.950 -0.282 0.000 2.654 105 F HA 0.243 4.770 4.527 -0.001 0.000 0.303 105 F C 0.309 176.004 175.800 -0.175 0.000 1.099 105 F CA -0.427 57.428 58.000 -0.242 0.000 1.270 105 F CB 0.204 38.985 39.000 -0.364 0.000 1.024 105 F HN -0.175 nan 8.300 nan 0.000 0.548 106 N N 0.722 119.408 118.700 -0.024 0.000 2.708 106 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 106 N C 0.521 176.080 175.510 0.082 0.000 1.097 106 N CA 0.883 53.944 53.050 0.019 0.000 0.710 106 N CB -1.087 37.422 38.487 0.037 0.000 1.032 106 N HN 0.521 nan 8.380 nan 0.000 0.551 107 G N -0.902 107.909 108.800 0.017 0.000 2.671 107 G HA2 0.555 4.514 3.960 -0.001 0.000 0.275 107 G HA3 0.555 4.514 3.960 -0.001 0.000 0.275 107 G C -0.661 174.372 174.900 0.222 0.000 1.368 107 G CA 0.109 45.349 45.100 0.232 0.000 1.044 107 G HN 0.174 nan 8.290 nan 0.000 0.543 108 D N -2.652 117.976 120.400 0.380 0.000 2.599 108 D HA 0.534 5.174 4.640 -0.001 0.000 0.252 108 D C -1.078 175.261 176.300 0.065 0.000 1.232 108 D CA -0.272 53.770 54.000 0.070 0.000 0.819 108 D CB 2.254 42.902 40.800 -0.253 0.000 1.401 108 D HN 0.250 nan 8.370 nan 0.000 0.429 109 V N 1.647 121.521 119.914 -0.067 0.000 2.628 109 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 109 V C -0.460 175.504 176.094 -0.217 0.000 1.045 109 V CA -0.666 61.589 62.300 -0.076 0.000 0.905 109 V CB 1.806 33.616 31.823 -0.022 0.000 0.997 109 V HN 0.455 nan 8.190 nan 0.000 0.436 110 Q N 3.359 123.023 119.800 -0.227 0.000 2.353 110 Q HA 0.559 4.899 4.340 -0.001 0.000 0.268 110 Q C -1.302 174.483 176.000 -0.359 0.000 1.045 110 Q CA -0.839 54.783 55.803 -0.303 0.000 0.811 110 Q CB 2.742 31.324 28.738 -0.260 0.000 1.305 110 Q HN 0.482 nan 8.270 nan 0.000 0.447 111 I N 2.302 122.555 120.570 -0.528 0.000 2.352 111 I HA 0.118 4.288 4.170 -0.001 0.000 0.290 111 I C 0.404 176.146 176.117 -0.625 0.000 1.036 111 I CA -0.166 60.693 61.300 -0.735 0.000 1.336 111 I CB 0.920 38.095 38.000 -1.374 0.000 1.407 111 I HN 0.532 nan 8.210 nan 0.000 0.497 112 E N 7.029 126.949 120.200 -0.466 0.000 2.105 112 E HA 0.208 4.557 4.350 -0.001 0.000 0.285 112 E C -0.361 176.015 176.600 -0.373 0.000 1.055 112 E CA -0.395 55.803 56.400 -0.338 0.000 0.843 112 E CB 0.871 30.445 29.700 -0.210 0.000 1.067 112 E HN 0.415 nan 8.360 nan 0.000 0.398 113 L N 4.111 125.083 121.223 -0.419 0.000 2.466 113 L HA 0.171 4.511 4.340 -0.001 0.000 0.248 113 L C 0.184 176.926 176.870 -0.213 0.000 1.240 113 L CA 0.000 54.535 54.840 -0.509 0.000 1.180 113 L CB -0.050 41.532 42.059 -0.795 0.000 1.413 113 L HN 0.125 nan 8.230 nan 0.000 0.406 114 T N 1.404 115.910 114.554 -0.081 0.000 2.788 114 T HA 0.671 5.020 4.350 -0.001 0.000 0.296 114 T C 0.532 175.251 174.700 0.031 0.000 1.009 114 T CA 0.127 62.220 62.100 -0.012 0.000 0.949 114 T CB 1.696 70.615 68.868 0.085 0.000 0.946 114 T HN 0.825 nan 8.240 nan 0.000 0.453 115 G N 2.869 111.689 108.800 0.034 0.000 2.451 115 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.208 115 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.208 115 G C -1.017 174.006 174.900 0.205 0.000 1.248 115 G CA -0.896 44.260 45.100 0.093 0.000 0.989 115 G HN 0.725 nan 8.290 nan 0.000 0.559 116 Y N 2.817 123.159 120.300 0.069 0.000 2.377 116 Y HA 0.566 5.115 4.550 -0.001 0.000 0.330 116 Y C 0.672 176.673 175.900 0.169 0.000 1.108 116 Y CA 0.568 58.684 58.100 0.026 0.000 1.308 116 Y CB 0.443 38.894 38.460 -0.016 0.000 1.216 116 Y HN 0.837 nan 8.280 nan 0.000 0.518 117 W N 4.384 125.295 121.300 -0.648 0.000 3.066 117 W HA 0.556 5.215 4.660 -0.001 0.000 0.330 117 W C -1.885 174.217 176.519 -0.694 0.000 1.253 117 W CA -0.677 56.386 57.345 -0.470 0.000 1.187 117 W CB 0.642 30.029 29.460 -0.122 0.000 1.434 117 W HN 0.670 nan 8.180 nan 0.000 0.572 118 T N -3.060 111.324 114.554 -0.283 0.000 2.930 118 T HA 0.390 4.740 4.350 -0.001 0.000 0.290 118 T C -0.085 174.489 174.700 -0.210 0.000 1.052 118 T CA -0.482 61.365 62.100 -0.420 0.000 1.017 118 T CB 2.174 70.912 68.868 -0.217 0.000 1.137 118 T HN 0.548 nan 8.240 nan 0.000 0.511 119 W N 0.077 121.359 121.300 -0.030 0.000 2.425 119 W HA 0.123 4.783 4.660 -0.001 0.000 0.277 119 W C 2.938 179.451 176.519 -0.011 0.000 1.231 119 W CA 1.020 58.409 57.345 0.073 0.000 1.248 119 W CB -0.478 29.008 29.460 0.043 0.000 1.117 119 W HN 1.028 nan 8.180 nan 0.000 0.568 120 E N 0.742 121.017 120.200 0.125 0.000 2.077 120 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 120 E C 1.612 178.137 176.600 -0.125 0.000 0.989 120 E CA 1.759 58.173 56.400 0.023 0.000 0.800 120 E CB -0.908 28.797 29.700 0.008 0.000 0.746 120 E HN 0.564 nan 8.360 nan 0.000 0.452 121 Q N -0.735 118.904 119.800 -0.268 0.000 2.079 121 Q HA 0.018 4.358 4.340 -0.001 0.000 0.200 121 Q C 2.675 177.971 176.000 -1.173 0.000 0.974 121 Q CA 1.189 56.586 55.803 -0.676 0.000 0.840 121 Q CB -0.200 28.120 28.738 -0.697 0.000 0.898 121 Q HN 0.599 nan 8.270 nan 0.000 0.430 122 A N 0.744 123.131 122.820 -0.722 0.000 1.940 122 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 122 A C 2.017 179.696 177.584 0.157 0.000 1.176 122 A CA 1.727 53.650 52.037 -0.189 0.000 0.631 122 A CB -0.464 18.783 19.000 0.412 0.000 0.814 122 A HN 0.245 nan 8.150 nan 0.000 0.446 123 Q N -0.171 119.666 119.800 0.061 0.000 2.119 123 Q HA -0.153 4.186 4.340 -0.001 0.000 0.201 123 Q C 2.088 178.107 176.000 0.031 0.000 0.972 123 Q CA 2.089 57.938 55.803 0.077 0.000 0.847 123 Q CB -0.418 28.352 28.738 0.053 0.000 0.903 123 Q HN 0.760 nan 8.270 nan 0.000 0.433 124 Q N -1.363 118.387 119.800 -0.083 0.000 2.084 124 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 124 Q C 1.646 177.704 176.000 0.098 0.000 0.978 124 Q CA 1.378 57.150 55.803 -0.052 0.000 0.844 124 Q CB -0.211 28.439 28.738 -0.146 0.000 0.898 124 Q HN 0.497 nan 8.270 nan 0.000 0.426 125 W N 0.846 122.242 121.300 0.161 0.000 2.358 125 W HA -0.099 4.560 4.660 -0.001 0.000 0.303 125 W C 2.102 178.742 176.519 0.202 0.000 1.208 125 W CA 0.566 58.023 57.345 0.186 0.000 1.274 125 W CB -0.637 28.956 29.460 0.222 0.000 1.138 125 W HN 0.161 nan 8.180 nan 0.000 0.515 126 R N 0.639 121.373 120.500 0.391 0.000 2.070 126 R HA -0.123 4.216 4.340 -0.001 0.000 0.233 126 R C 1.579 177.909 176.300 0.050 0.000 1.137 126 R CA 1.583 57.721 56.100 0.062 0.000 0.945 126 R CB -1.292 28.927 30.300 -0.135 0.000 0.845 126 R HN 0.166 nan 8.270 nan 0.000 0.430 127 D N 0.638 121.075 120.400 0.061 0.000 2.149 127 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 127 D C 1.644 177.978 176.300 0.057 0.000 0.990 127 D CA 1.583 55.607 54.000 0.040 0.000 0.839 127 D CB -0.227 40.594 40.800 0.034 0.000 0.948 127 D HN 0.225 nan 8.370 nan 0.000 0.460 128 A N -0.187 122.694 122.820 0.101 0.000 2.121 128 A HA 0.237 4.557 4.320 -0.001 0.000 0.218 128 A C 1.838 179.472 177.584 0.084 0.000 1.154 128 A CA 1.675 53.774 52.037 0.103 0.000 0.679 128 A CB -0.255 18.838 19.000 0.155 0.000 0.795 128 A HN 0.342 nan 8.150 nan 0.000 0.458 129 G N -1.603 107.246 108.800 0.081 0.000 2.138 129 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.193 129 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.193 129 G C -0.085 174.852 174.900 0.062 0.000 0.998 129 G CA -0.059 45.070 45.100 0.047 0.000 0.668 129 G HN 0.265 nan 8.290 nan 0.000 0.516 130 I N 1.245 121.896 120.570 0.136 0.000 2.496 130 I HA 0.430 4.599 4.170 -0.001 0.000 0.285 130 I C 1.550 177.787 176.117 0.199 0.000 1.080 130 I CA 1.046 62.436 61.300 0.150 0.000 1.404 130 I CB 1.049 39.176 38.000 0.212 0.000 1.403 130 I HN 0.166 nan 8.210 nan 0.000 0.539 131 G N 5.865 114.716 108.800 0.086 0.000 3.192 131 G HA2 0.166 4.125 3.960 -0.001 0.000 0.239 131 G HA3 0.166 4.125 3.960 -0.001 0.000 0.239 131 G C 0.394 175.341 174.900 0.079 0.000 1.084 131 G CA -0.038 45.109 45.100 0.078 0.000 0.784 131 G HN 0.590 nan 8.290 nan 0.000 0.540 132 Q N 0.138 119.925 119.800 -0.020 0.000 2.331 132 Q HA 0.549 4.889 4.340 -0.001 0.000 0.272 132 Q C -1.267 174.533 176.000 -0.334 0.000 1.062 132 Q CA -0.836 54.860 55.803 -0.179 0.000 0.806 132 Q CB 3.400 31.935 28.738 -0.338 0.000 1.312 132 Q HN 0.144 nan 8.270 nan 0.000 0.431 133 V N -1.540 118.148 119.914 -0.376 0.000 2.962 133 V HA 0.751 4.870 4.120 -0.001 0.000 0.313 133 V C -0.761 175.149 176.094 -0.307 0.000 1.099 133 V CA -0.854 61.135 62.300 -0.519 0.000 0.971 133 V CB 2.099 33.461 31.823 -0.768 0.000 1.028 133 V HN 0.483 nan 8.190 nan 0.000 0.430 134 V N 3.342 123.074 119.914 -0.303 0.000 2.304 134 V HA 0.322 4.442 4.120 -0.001 0.000 0.278 134 V C -0.794 175.252 176.094 -0.080 0.000 1.018 134 V CA -0.419 61.788 62.300 -0.155 0.000 0.814 134 V CB 0.950 32.676 31.823 -0.162 0.000 1.021 134 V HN 0.892 nan 8.190 nan 0.000 0.440 135 Y N 5.146 125.419 120.300 -0.045 0.000 2.480 135 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 135 Y C 0.347 176.406 175.900 0.265 0.000 1.031 135 Y CA 0.209 58.370 58.100 0.102 0.000 1.295 135 Y CB 0.136 38.718 38.460 0.204 0.000 1.162 135 Y HN 0.708 nan 8.280 nan 0.000 0.523 136 H N 6.989 125.937 119.070 -0.203 0.000 2.547 136 H HA 0.371 4.926 4.556 -0.001 0.000 0.342 136 H C -0.736 174.490 175.328 -0.170 0.000 1.048 136 H CA -1.253 54.763 56.048 -0.053 0.000 1.204 136 H CB 0.823 30.536 29.762 -0.082 0.000 1.493 136 H HN 0.714 nan 8.280 nan 0.000 0.511 137 R N 4.397 124.822 120.500 -0.123 0.000 2.210 137 R HA 0.093 4.433 4.340 -0.001 0.000 0.338 137 R C -0.419 175.510 176.300 -0.619 0.000 1.062 137 R CA -0.286 55.522 56.100 -0.486 0.000 0.902 137 R CB 0.733 30.530 30.300 -0.838 0.000 1.050 137 R HN 0.565 nan 8.270 nan 0.000 0.461 138 S N 2.888 118.203 115.700 -0.642 0.000 2.573 138 S HA -0.094 4.375 4.470 -0.001 0.000 0.297 138 S C 1.383 175.814 174.600 -0.283 0.000 1.280 138 S CA 0.089 57.953 58.200 -0.559 0.000 1.061 138 S CB 0.630 63.647 63.200 -0.306 0.000 0.812 138 S HN 0.838 nan 8.310 nan 0.000 0.500 139 R N 3.014 123.430 120.500 -0.140 0.000 2.096 139 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 139 R C 1.027 177.304 176.300 -0.038 0.000 1.127 139 R CA 2.026 58.117 56.100 -0.016 0.000 0.968 139 R CB -0.251 30.083 30.300 0.057 0.000 0.861 139 R HN 0.708 nan 8.270 nan 0.000 0.440 140 D N 0.109 120.477 120.400 -0.053 0.000 2.224 140 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 140 D C 1.563 177.828 176.300 -0.058 0.000 0.965 140 D CA 1.208 55.182 54.000 -0.044 0.000 0.852 140 D CB 0.073 40.850 40.800 -0.038 0.000 0.947 140 D HN 0.426 nan 8.370 nan 0.000 0.494 141 A N 0.698 123.462 122.820 -0.092 0.000 1.930 141 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 141 A C 2.126 179.656 177.584 -0.090 0.000 1.176 141 A CA 0.968 52.947 52.037 -0.097 0.000 0.632 141 A CB -0.433 18.484 19.000 -0.138 0.000 0.819 141 A HN 0.137 nan 8.150 nan 0.000 0.445 142 Q N -0.219 119.523 119.800 -0.097 0.000 2.020 142 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 142 Q C 2.193 178.174 176.000 -0.032 0.000 0.982 142 Q CA 1.755 57.516 55.803 -0.070 0.000 0.838 142 Q CB -0.347 28.366 28.738 -0.043 0.000 0.899 142 Q HN 0.578 nan 8.270 nan 0.000 0.423 143 A N 0.475 123.282 122.820 -0.022 0.000 2.024 143 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 143 A C 2.054 179.630 177.584 -0.014 0.000 1.164 143 A CA 1.550 53.581 52.037 -0.009 0.000 0.643 143 A CB -0.622 18.374 19.000 -0.007 0.000 0.806 143 A HN 0.523 nan 8.150 nan 0.000 0.451 144 A N -1.843 120.962 122.820 -0.025 0.000 2.238 144 A HA 0.415 4.735 4.320 -0.001 0.000 0.208 144 A C 1.655 179.226 177.584 -0.021 0.000 1.177 144 A CA 1.150 53.173 52.037 -0.024 0.000 0.804 144 A CB -0.849 18.132 19.000 -0.031 0.000 0.823 144 A HN 1.878 nan 8.150 nan 0.000 0.482 145 G N -1.598 107.190 108.800 -0.021 0.000 2.130 145 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 145 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 145 G C -0.023 174.863 174.900 -0.024 0.000 0.999 145 G CA -0.028 45.063 45.100 -0.014 0.000 0.686 145 G HN 0.736 nan 8.290 nan 0.000 0.515 146 V N 1.025 120.909 119.914 -0.049 0.000 2.385 146 V HA 0.714 4.834 4.120 -0.001 0.000 0.269 146 V C 0.867 176.901 176.094 -0.099 0.000 1.043 146 V CA 0.161 62.417 62.300 -0.073 0.000 0.906 146 V CB 0.981 32.739 31.823 -0.108 0.000 0.995 146 V HN 1.012 nan 8.190 nan 0.000 0.467 147 A N 4.662 127.449 122.820 -0.055 0.000 2.269 147 A HA 0.747 5.067 4.320 -0.001 0.000 0.327 147 A C -0.935 176.636 177.584 -0.021 0.000 1.112 147 A CA -0.753 51.272 52.037 -0.021 0.000 0.865 147 A CB 0.579 19.619 19.000 0.067 0.000 1.227 147 A HN 0.789 nan 8.150 nan 0.000 0.498 148 W N 0.221 121.589 121.300 0.114 0.000 2.303 148 W HA 0.466 5.126 4.660 0.000 0.000 0.318 148 W C 0.783 177.340 176.519 0.064 0.000 1.362 148 W CA 1.279 58.705 57.345 0.135 0.000 1.234 148 W CB 0.817 30.373 29.460 0.159 0.000 1.248 148 W HN 0.903 nan 8.180 nan 0.000 0.546 149 G N 0.445 109.419 108.800 0.291 0.000 2.818 149 G HA2 0.458 4.417 3.960 -0.001 0.000 0.286 149 G HA3 0.458 4.417 3.960 -0.001 0.000 0.286 149 G C 0.515 175.502 174.900 0.145 0.000 1.364 149 G CA -0.019 45.181 45.100 0.167 0.000 0.938 149 G HN 0.451 nan 8.290 nan 0.000 0.490 150 E N -0.750 119.504 120.200 0.090 0.000 2.130 150 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 150 E C 2.639 179.301 176.600 0.104 0.000 0.998 150 E CA 2.625 59.068 56.400 0.072 0.000 0.806 150 E CB -0.838 28.892 29.700 0.050 0.000 0.738 150 E HN 1.207 nan 8.360 nan 0.000 0.459 151 A N 1.570 124.463 122.820 0.121 0.000 1.917 151 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 151 A C 2.100 179.804 177.584 0.199 0.000 1.182 151 A CA 1.971 54.096 52.037 0.147 0.000 0.633 151 A CB -0.392 18.689 19.000 0.134 0.000 0.819 151 A HN 0.558 nan 8.150 nan 0.000 0.448 152 D N 0.003 120.547 120.400 0.241 0.000 2.097 152 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 152 D C 1.966 178.326 176.300 0.101 0.000 0.984 152 D CA 1.131 55.284 54.000 0.255 0.000 0.826 152 D CB -0.307 40.831 40.800 0.564 0.000 0.973 152 D HN 0.345 nan 8.370 nan 0.000 0.460 153 I N 1.667 122.321 120.570 0.139 0.000 2.208 153 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 153 I C 2.419 178.601 176.117 0.107 0.000 1.097 153 I CA 1.168 62.528 61.300 0.100 0.000 1.363 153 I CB -1.582 36.438 38.000 0.034 0.000 1.051 153 I HN -0.025 nan 8.210 nan 0.000 0.413 154 T N 1.484 116.107 114.554 0.115 0.000 2.652 154 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 154 T C 2.095 176.914 174.700 0.197 0.000 1.039 154 T CA 1.806 63.982 62.100 0.127 0.000 1.153 154 T CB -0.386 68.554 68.868 0.121 0.000 0.863 154 T HN 0.468 nan 8.240 nan 0.000 0.428 155 A N 1.163 124.151 122.820 0.281 0.000 1.883 155 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 155 A C 2.327 180.155 177.584 0.408 0.000 1.186 155 A CA 1.383 53.733 52.037 0.522 0.000 0.624 155 A CB -0.878 18.445 19.000 0.538 0.000 0.822 155 A HN 0.528 nan 8.150 nan 0.000 0.444 156 I N -0.680 119.955 120.570 0.109 0.000 2.208 156 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 156 I C 2.519 178.746 176.117 0.182 0.000 1.097 156 I CA 1.820 63.173 61.300 0.088 0.000 1.363 156 I CB -0.340 37.669 38.000 0.015 0.000 1.051 156 I HN 0.329 nan 8.210 nan 0.000 0.413 157 K N 0.327 120.828 120.400 0.168 0.000 2.057 157 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 157 K C 2.278 178.969 176.600 0.151 0.000 1.049 157 K CA 1.287 57.662 56.287 0.146 0.000 0.931 157 K CB -0.214 32.352 32.500 0.110 0.000 0.714 157 K HN 0.191 nan 8.250 nan 0.000 0.440 158 R N 1.088 121.692 120.500 0.172 0.000 2.092 158 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 158 R C 2.113 178.576 176.300 0.271 0.000 1.119 158 R CA 1.022 57.194 56.100 0.120 0.000 0.970 158 R CB -0.145 30.113 30.300 -0.070 0.000 0.864 158 R HN 0.128 nan 8.270 nan 0.000 0.440 159 L N -0.064 121.430 121.223 0.452 0.000 2.056 159 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 159 L C 2.647 179.762 176.870 0.408 0.000 1.078 159 L CA 1.400 56.571 54.840 0.551 0.000 0.749 159 L CB -0.446 41.887 42.059 0.457 0.000 0.901 159 L HN 0.270 nan 8.230 nan 0.000 0.433 160 S N -0.289 115.568 115.700 0.263 0.000 2.368 160 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 160 S C 1.636 176.311 174.600 0.124 0.000 1.030 160 S CA 1.590 59.896 58.200 0.177 0.000 0.999 160 S CB -0.214 63.067 63.200 0.136 0.000 0.844 160 S HN 0.403 nan 8.310 nan 0.000 0.459 161 D N 0.869 121.335 120.400 0.110 0.000 2.218 161 D HA -0.029 4.610 4.640 -0.001 0.000 0.204 161 D C 1.692 178.011 176.300 0.031 0.000 0.976 161 D CA 0.846 54.879 54.000 0.055 0.000 0.853 161 D CB -0.274 40.548 40.800 0.036 0.000 0.939 161 D HN 0.482 nan 8.370 nan 0.000 0.481 162 M N -0.804 118.837 119.600 0.068 0.000 2.630 162 M HA 0.028 4.508 4.480 -0.001 0.000 0.254 162 M C 1.258 177.446 176.300 -0.186 0.000 1.092 162 M CA 0.929 56.218 55.300 -0.018 0.000 1.087 162 M CB 0.385 33.045 32.600 0.100 0.000 1.453 162 M HN 0.175 nan 8.290 nan 0.000 0.509 163 G N -0.079 108.653 108.800 -0.113 0.000 2.184 163 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.206 163 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.206 163 G C 0.011 174.820 174.900 -0.151 0.000 0.995 163 G CA -0.696 44.307 45.100 -0.161 0.000 0.651 163 G HN 0.383 nan 8.290 nan 0.000 0.511 164 F N 1.644 121.602 119.950 0.014 0.000 2.429 164 F HA 0.458 4.985 4.527 -0.001 0.000 0.348 164 F C 1.206 176.965 175.800 -0.069 0.000 1.109 164 F CA -0.260 57.725 58.000 -0.023 0.000 1.232 164 F CB 0.838 39.848 39.000 0.018 0.000 1.157 164 F HN -0.216 nan 8.300 nan 0.000 0.564 165 K N 2.843 123.285 120.400 0.070 0.000 2.285 165 K HA 0.369 4.689 4.320 -0.001 0.000 0.286 165 K C -0.948 175.632 176.600 -0.033 0.000 1.072 165 K CA -0.427 55.795 56.287 -0.107 0.000 0.913 165 K CB 1.228 33.455 32.500 -0.455 0.000 1.067 165 K HN 0.313 nan 8.250 nan 0.000 0.479 166 V N 2.989 122.909 119.914 0.011 0.000 2.439 166 V HA 0.187 4.307 4.120 -0.001 0.000 0.282 166 V C 0.279 176.335 176.094 -0.064 0.000 1.039 166 V CA -0.533 61.760 62.300 -0.011 0.000 0.913 166 V CB 1.607 33.443 31.823 0.023 0.000 0.983 166 V HN 0.699 nan 8.190 nan 0.000 0.460 167 T N 4.328 118.836 114.554 -0.077 0.000 2.797 167 T HA 0.588 4.938 4.350 -0.001 0.000 0.279 167 T C -0.377 174.266 174.700 -0.096 0.000 0.991 167 T CA -0.278 61.743 62.100 -0.132 0.000 0.979 167 T CB 1.569 70.389 68.868 -0.080 0.000 0.943 167 T HN 0.386 nan 8.240 nan 0.000 0.444 168 V N 2.949 122.751 119.914 -0.187 0.000 2.513 168 V HA 0.854 4.974 4.120 -0.001 0.000 0.299 168 V C 0.279 176.429 176.094 0.093 0.000 1.035 168 V CA -0.497 61.774 62.300 -0.049 0.000 0.889 168 V CB 1.885 33.477 31.823 -0.385 0.000 0.988 168 V HN 0.979 nan 8.190 nan 0.000 0.440 169 T N 1.811 116.547 114.554 0.303 0.000 2.830 169 T HA 0.698 5.048 4.350 -0.001 0.000 0.322 169 T C -0.575 174.507 174.700 0.636 0.000 1.501 169 T CA 0.231 62.521 62.100 0.317 0.000 1.036 169 T CB 1.747 70.657 68.868 0.070 0.000 1.379 169 T HN 1.744 nan 8.240 nan 0.000 0.493 170 G N 0.838 109.963 108.800 0.541 0.000 2.220 170 G HA2 0.447 4.406 3.960 -0.001 0.000 0.221 170 G HA3 0.447 4.406 3.960 -0.001 0.000 0.221 170 G C 0.784 175.965 174.900 0.469 0.000 2.189 170 G CA 0.488 45.919 45.100 0.553 0.000 1.153 170 G HN 1.943 nan 8.290 nan 0.000 0.621 171 G N 0.005 108.993 108.800 0.312 0.000 2.341 171 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.292 171 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.292 171 G C 0.707 175.816 174.900 0.348 0.000 1.021 171 G CA 0.621 45.879 45.100 0.264 0.000 0.905 171 G HN 1.372 nan 8.290 nan 0.000 0.508 172 L N -0.307 121.131 121.223 0.359 0.000 2.490 172 L HA 0.432 4.771 4.340 -0.001 0.000 0.274 172 L C 0.971 178.047 176.870 0.343 0.000 1.201 172 L CA 0.552 55.598 54.840 0.343 0.000 0.869 172 L CB 0.769 42.971 42.059 0.238 0.000 1.123 172 L HN 0.458 nan 8.230 nan 0.000 0.484 173 A N 2.500 125.484 122.820 0.274 0.000 2.386 173 A HA 0.503 4.823 4.320 -0.001 0.000 0.308 173 A C 0.369 177.939 177.584 -0.024 0.000 1.128 173 A CA -0.674 51.479 52.037 0.193 0.000 0.789 173 A CB 1.159 20.238 19.000 0.132 0.000 1.325 173 A HN 0.584 nan 8.150 nan 0.000 0.437 174 L N 0.096 121.158 121.223 -0.269 0.000 2.042 174 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 174 L C 2.122 178.857 176.870 -0.224 0.000 1.076 174 L CA 2.206 56.757 54.840 -0.481 0.000 0.749 174 L CB -0.900 40.900 42.059 -0.432 0.000 0.893 174 L HN 0.861 nan 8.230 nan 0.000 0.432 175 E N -0.432 119.704 120.200 -0.107 0.000 2.209 175 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 175 E C 1.759 178.342 176.600 -0.029 0.000 0.993 175 E CA 1.168 57.537 56.400 -0.052 0.000 0.819 175 E CB -0.320 29.375 29.700 -0.009 0.000 0.745 175 E HN 0.527 nan 8.360 nan 0.000 0.477 176 D N -0.232 120.166 120.400 -0.004 0.000 2.289 176 D HA -0.025 4.615 4.640 -0.001 0.000 0.207 176 D C 1.897 178.216 176.300 0.031 0.000 0.966 176 D CA 0.255 54.265 54.000 0.017 0.000 0.868 176 D CB -0.015 40.824 40.800 0.066 0.000 0.943 176 D HN 0.217 nan 8.370 nan 0.000 0.514 177 L N 0.921 122.140 121.223 -0.007 0.000 2.043 177 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 177 L C -0.414 176.554 176.870 0.162 0.000 1.075 177 L CA 1.468 56.345 54.840 0.061 0.000 0.752 177 L CB -1.804 40.199 42.059 -0.094 0.000 0.891 177 L HN 0.023 nan 8.230 nan 0.000 0.432 178 P HA -0.168 nan 4.420 nan 0.000 0.221 178 P C 1.848 179.088 177.300 -0.101 0.000 1.145 178 P CA 1.182 64.246 63.100 -0.060 0.000 0.795 178 P CB 0.045 31.699 31.700 -0.076 0.000 0.775 179 L N -2.726 118.391 121.223 -0.177 0.000 2.191 179 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 179 L C 1.380 177.961 176.870 -0.482 0.000 1.103 179 L CA 1.313 55.912 54.840 -0.401 0.000 0.769 179 L CB -0.614 41.046 42.059 -0.665 0.000 0.908 179 L HN -0.002 nan 8.230 nan 0.000 0.438 180 F N -0.806 119.199 119.950 0.092 0.000 2.664 180 F HA 0.172 4.699 4.527 -0.001 0.000 0.303 180 F C 1.217 177.139 175.800 0.203 0.000 1.092 180 F CA -0.416 57.726 58.000 0.236 0.000 1.305 180 F CB -0.159 39.133 39.000 0.486 0.000 1.054 180 F HN -0.161 nan 8.300 nan 0.000 0.565 181 K N 0.673 121.058 120.400 -0.024 0.000 2.436 181 K HA 0.281 4.601 4.320 -0.001 0.000 0.275 181 K C 1.303 177.782 176.600 -0.203 0.000 0.999 181 K CA 1.132 57.156 56.287 -0.438 0.000 0.980 181 K CB 0.298 32.549 32.500 -0.415 0.000 0.919 181 K HN 0.430 nan 8.250 nan 0.000 0.484 182 G N 3.213 111.852 108.800 -0.268 0.000 2.217 182 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.246 182 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.246 182 G C 0.079 175.048 174.900 0.115 0.000 0.990 182 G CA 0.118 45.182 45.100 -0.061 0.000 0.627 182 G HN 0.565 nan 8.290 nan 0.000 0.522 183 I N 2.532 123.270 120.570 0.279 0.000 2.377 183 I HA 0.325 4.495 4.170 -0.001 0.000 0.293 183 I C -1.807 174.576 176.117 0.443 0.000 0.987 183 I CA -2.487 59.008 61.300 0.326 0.000 1.185 183 I CB 2.000 40.198 38.000 0.329 0.000 1.341 183 I HN -0.132 nan 8.210 nan 0.000 0.455 184 P HA 0.098 nan 4.420 nan 0.000 0.235 184 P C -0.237 177.091 177.300 0.047 0.000 1.765 184 P CA -0.041 63.173 63.100 0.190 0.000 1.034 184 P CB -0.388 31.389 31.700 0.128 0.000 1.984 185 I N 2.023 122.551 120.570 -0.071 0.000 2.618 185 I HA -0.046 4.123 4.170 -0.001 0.000 0.284 185 I C 2.174 178.081 176.117 -0.349 0.000 1.146 185 I CA 0.217 61.313 61.300 -0.341 0.000 1.425 185 I CB -0.291 37.212 38.000 -0.829 0.000 1.383 185 I HN 0.415 nan 8.210 nan 0.000 0.562 186 H N 6.089 124.957 119.070 -0.336 0.000 2.343 186 H HA 0.144 4.700 4.556 -0.001 0.000 0.303 186 H C -0.339 174.816 175.328 -0.287 0.000 1.068 186 H CA 0.882 56.785 56.048 -0.243 0.000 1.359 186 H CB 0.966 30.640 29.762 -0.148 0.000 1.402 186 H HN 0.349 nan 8.280 nan 0.000 0.515 187 V N 0.644 120.286 119.914 -0.454 0.000 2.932 187 V HA 0.220 4.340 4.120 -0.001 0.000 0.307 187 V C -1.345 174.445 176.094 -0.508 0.000 1.147 187 V CA -0.689 61.339 62.300 -0.454 0.000 0.951 187 V CB 2.373 34.014 31.823 -0.304 0.000 1.031 187 V HN 0.134 nan 8.190 nan 0.000 0.426 188 F N 3.816 123.623 119.950 -0.239 0.000 2.426 188 F HA 0.626 5.152 4.527 -0.001 0.000 0.348 188 F C 0.134 175.814 175.800 -0.201 0.000 1.124 188 F CA -0.514 57.352 58.000 -0.223 0.000 1.008 188 F CB 1.573 40.453 39.000 -0.199 0.000 1.139 188 F HN 0.235 nan 8.300 nan 0.000 0.452 189 I N 3.621 124.212 120.570 0.034 0.000 2.392 189 I HA 0.604 4.774 4.170 -0.001 0.000 0.295 189 I C -0.265 175.790 176.117 -0.102 0.000 0.985 189 I CA -0.629 60.634 61.300 -0.062 0.000 1.221 189 I CB 1.571 39.532 38.000 -0.065 0.000 1.366 189 I HN 0.584 nan 8.210 nan 0.000 0.467 190 A N 4.175 126.867 122.820 -0.214 0.000 2.343 190 A HA 0.762 5.082 4.320 -0.001 0.000 0.308 190 A C 0.182 177.658 177.584 -0.180 0.000 1.092 190 A CA -0.275 51.595 52.037 -0.279 0.000 0.751 190 A CB 1.415 19.998 19.000 -0.694 0.000 1.203 190 A HN 0.867 nan 8.150 nan 0.000 0.452 191 G N 0.775 109.518 108.800 -0.095 0.000 2.495 191 G HA2 0.134 4.094 3.960 -0.001 0.000 0.219 191 G HA3 0.134 4.094 3.960 -0.001 0.000 0.219 191 G C 1.159 176.034 174.900 -0.042 0.000 1.875 191 G CA 0.075 45.135 45.100 -0.066 0.000 0.757 191 G HN 0.648 nan 8.290 nan 0.000 0.682 192 R N 1.079 121.578 120.500 -0.002 0.000 2.091 192 R HA -0.082 4.257 4.340 -0.001 0.000 0.238 192 R C 2.976 179.294 176.300 0.031 0.000 1.136 192 R CA 1.818 57.928 56.100 0.017 0.000 0.959 192 R CB -0.358 29.965 30.300 0.039 0.000 0.856 192 R HN 0.479 nan 8.270 nan 0.000 0.437 193 S N 0.107 115.839 115.700 0.052 0.000 2.440 193 S HA -0.108 4.362 4.470 -0.001 0.000 0.238 193 S C 1.822 176.471 174.600 0.082 0.000 1.010 193 S CA 1.044 59.309 58.200 0.109 0.000 0.972 193 S CB -0.219 63.119 63.200 0.229 0.000 0.774 193 S HN 0.279 nan 8.310 nan 0.000 0.501 194 I N 0.186 120.751 120.570 -0.009 0.000 3.039 194 I HA 0.141 4.311 4.170 -0.001 0.000 0.270 194 I C 2.871 178.980 176.117 -0.014 0.000 1.150 194 I CA -0.007 61.278 61.300 -0.025 0.000 1.448 194 I CB -0.026 37.903 38.000 -0.117 0.000 1.197 194 I HN 0.142 nan 8.210 nan 0.000 0.450 195 R N 1.008 121.494 120.500 -0.023 0.000 2.075 195 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 195 R C 0.846 177.147 176.300 0.002 0.000 1.126 195 R CA 1.274 57.365 56.100 -0.015 0.000 0.963 195 R CB -0.167 30.119 30.300 -0.022 0.000 0.858 195 R HN 0.325 nan 8.270 nan 0.000 0.435 196 D N 0.201 120.608 120.400 0.011 0.000 2.328 196 D HA 0.114 4.754 4.640 -0.001 0.000 0.221 196 D C 0.213 176.528 176.300 0.026 0.000 1.072 196 D CA 0.108 54.120 54.000 0.019 0.000 0.850 196 D CB 0.266 41.079 40.800 0.022 0.000 0.922 196 D HN 0.152 nan 8.370 nan 0.000 0.516 197 A N 0.605 123.444 122.820 0.032 0.000 2.346 197 A HA 0.490 4.809 4.320 -0.001 0.000 0.252 197 A C 1.650 179.251 177.584 0.028 0.000 1.089 197 A CA 0.266 52.326 52.037 0.038 0.000 0.797 197 A CB 0.610 19.641 19.000 0.052 0.000 1.047 197 A HN 0.125 nan 8.150 nan 0.000 0.494 198 A N 0.469 123.306 122.820 0.027 0.000 1.933 198 A HA 0.114 4.433 4.320 -0.001 0.000 0.218 198 A C 1.483 179.080 177.584 0.021 0.000 1.175 198 A CA 2.088 54.138 52.037 0.022 0.000 0.628 198 A CB -0.364 18.648 19.000 0.020 0.000 0.814 198 A HN 1.429 nan 8.150 nan 0.000 0.444 199 S N -1.010 114.704 115.700 0.025 0.000 2.539 199 S HA 0.508 4.977 4.470 -0.001 0.000 0.235 199 S C -2.226 172.391 174.600 0.028 0.000 1.326 199 S CA -1.357 56.857 58.200 0.023 0.000 1.183 199 S CB 1.085 64.298 63.200 0.022 0.000 1.073 199 S HN 0.040 nan 8.310 nan 0.000 0.480 200 P HA -0.114 nan 4.420 nan 0.000 0.217 200 P C 1.493 178.804 177.300 0.018 0.000 1.148 200 P CA 0.765 63.876 63.100 0.018 0.000 0.828 200 P CB 0.158 31.861 31.700 0.005 0.000 0.783 201 V N -0.049 119.874 119.914 0.016 0.000 2.295 201 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 201 V C 2.493 178.604 176.094 0.029 0.000 1.049 201 V CA 2.052 64.362 62.300 0.015 0.000 1.024 201 V CB -1.098 30.733 31.823 0.013 0.000 0.648 201 V HN 0.102 nan 8.190 nan 0.000 0.447 202 E N 0.439 120.658 120.200 0.033 0.000 2.150 202 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 202 E C 2.101 178.739 176.600 0.062 0.000 0.985 202 E CA 1.334 57.757 56.400 0.039 0.000 0.814 202 E CB -0.415 29.303 29.700 0.030 0.000 0.752 202 E HN 0.520 nan 8.360 nan 0.000 0.466 203 A N 0.681 123.547 122.820 0.077 0.000 1.873 203 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 203 A C 2.426 180.140 177.584 0.216 0.000 1.186 203 A CA 1.946 54.068 52.037 0.140 0.000 0.616 203 A CB -0.965 18.112 19.000 0.129 0.000 0.823 203 A HN 0.346 nan 8.150 nan 0.000 0.442 204 A N -0.161 122.731 122.820 0.118 0.000 1.902 204 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 204 A C 2.246 179.907 177.584 0.129 0.000 1.181 204 A CA 1.598 53.690 52.037 0.091 0.000 0.623 204 A CB -0.472 18.532 19.000 0.006 0.000 0.818 204 A HN 0.543 nan 8.150 nan 0.000 0.443 205 R N -0.665 119.888 120.500 0.089 0.000 2.096 205 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 205 R C 2.451 178.800 176.300 0.081 0.000 1.127 205 R CA 1.579 57.722 56.100 0.072 0.000 0.968 205 R CB -0.295 30.032 30.300 0.045 0.000 0.861 205 R HN 0.690 nan 8.270 nan 0.000 0.440 206 Q N -0.506 119.344 119.800 0.084 0.000 2.124 206 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 206 Q C 1.745 177.748 176.000 0.005 0.000 0.977 206 Q CA 1.390 57.209 55.803 0.025 0.000 0.850 206 Q CB -0.094 28.638 28.738 -0.010 0.000 0.901 206 Q HN 0.267 nan 8.270 nan 0.000 0.429 207 F N 1.214 121.156 119.950 -0.013 0.000 2.102 207 F HA -0.209 4.318 4.527 0.001 0.000 0.298 207 F C 2.326 178.122 175.800 -0.007 0.000 1.105 207 F CA 1.193 59.177 58.000 -0.027 0.000 1.239 207 F CB 0.039 39.015 39.000 -0.041 0.000 0.991 207 F HN -0.087 nan 8.300 nan 0.000 0.474 208 K N 0.299 120.816 120.400 0.194 0.000 2.026 208 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 208 K C 2.148 178.805 176.600 0.094 0.000 1.048 208 K CA 1.374 57.733 56.287 0.121 0.000 0.929 208 K CB -0.511 32.039 32.500 0.082 0.000 0.713 208 K HN 0.286 nan 8.250 nan 0.000 0.439 209 R N 0.200 120.741 120.500 0.068 0.000 2.083 209 R HA -0.095 4.245 4.340 -0.001 0.000 0.237 209 R C 2.597 178.929 176.300 0.052 0.000 1.137 209 R CA 1.531 57.660 56.100 0.049 0.000 0.951 209 R CB -0.485 29.831 30.300 0.026 0.000 0.851 209 R HN 0.126 nan 8.270 nan 0.000 0.434 210 S N 0.825 116.541 115.700 0.027 0.000 2.356 210 S HA -0.096 4.374 4.470 -0.001 0.000 0.223 210 S C 1.990 176.666 174.600 0.127 0.000 1.032 210 S CA 0.999 59.211 58.200 0.020 0.000 1.005 210 S CB -0.138 63.010 63.200 -0.086 0.000 0.867 210 S HN 0.199 nan 8.310 nan 0.000 0.449 211 I N 1.566 122.239 120.570 0.172 0.000 2.163 211 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 211 I C 2.753 179.076 176.117 0.344 0.000 1.085 211 I CA 1.266 62.757 61.300 0.318 0.000 1.347 211 I CB -0.530 37.593 38.000 0.204 0.000 1.044 211 I HN 0.383 nan 8.210 nan 0.000 0.408 212 A N 0.015 122.956 122.820 0.202 0.000 1.972 212 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 212 A C 2.175 179.853 177.584 0.157 0.000 1.169 212 A CA 1.972 54.112 52.037 0.171 0.000 0.635 212 A CB -0.447 18.617 19.000 0.107 0.000 0.810 212 A HN 0.411 nan 8.150 nan 0.000 0.446 213 E N 0.047 120.324 120.200 0.128 0.000 2.076 213 E HA -0.010 4.340 4.350 -0.001 0.000 0.190 213 E C 1.786 178.418 176.600 0.053 0.000 0.979 213 E CA 0.966 57.410 56.400 0.073 0.000 0.807 213 E CB -0.278 29.446 29.700 0.039 0.000 0.761 213 E HN 0.585 nan 8.360 nan 0.000 0.454 214 L N -1.072 120.203 121.223 0.088 0.000 2.240 214 L HA 0.017 4.356 4.340 -0.001 0.000 0.211 214 L C 1.820 178.540 176.870 -0.251 0.000 1.106 214 L CA 0.467 55.244 54.840 -0.104 0.000 0.793 214 L CB -0.179 41.782 42.059 -0.164 0.000 0.927 214 L HN 0.282 nan 8.230 nan 0.000 0.446 215 W N 0.145 121.486 121.300 0.068 0.000 2.975 215 W HA 0.276 4.936 4.660 0.000 0.000 0.316 215 W C 1.281 177.832 176.519 0.053 0.000 1.131 215 W CA 0.027 57.416 57.345 0.073 0.000 1.624 215 W CB 0.122 29.641 29.460 0.097 0.000 1.038 215 W HN -0.000 nan 8.180 nan 0.000 0.571 216 G N 0.000 108.926 108.800 0.211 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.181 45.100 0.136 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925