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 1q6l_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 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 L N 2.845 124.095 121.223 0.046 0.000 2.453 3 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 3 L C -2.065 174.712 176.870 -0.155 0.000 1.182 3 L CA -1.429 53.407 54.840 -0.006 0.000 0.858 3 L CB 0.327 42.416 42.059 0.049 0.000 1.120 3 L HN 0.439 nan 8.230 nan 0.000 0.474 4 P HA 0.011 nan 4.420 nan 0.000 0.264 4 P C -0.259 176.925 177.300 -0.194 0.000 1.183 4 P CA 0.475 63.329 63.100 -0.410 0.000 0.763 4 P CB 0.475 31.752 31.700 -0.705 0.000 0.807 5 M N 1.992 121.470 119.600 -0.202 0.000 2.197 5 M HA 0.328 4.807 4.480 -0.001 0.000 0.305 5 M C 0.034 176.270 176.300 -0.106 0.000 1.162 5 M CA -0.557 54.659 55.300 -0.140 0.000 1.099 5 M CB 0.397 32.894 32.600 -0.172 0.000 1.430 5 M HN 0.163 nan 8.290 nan 0.000 0.481 6 L N 1.539 122.710 121.223 -0.087 0.000 2.333 6 L HA 0.390 4.729 4.340 -0.001 0.000 0.280 6 L C -0.901 175.891 176.870 -0.130 0.000 1.004 6 L CA -0.027 54.761 54.840 -0.088 0.000 0.820 6 L CB 1.680 43.693 42.059 -0.075 0.000 1.247 6 L HN 0.667 nan 8.230 nan 0.000 0.416 7 Q N 3.610 123.327 119.800 -0.139 0.000 2.322 7 Q HA 0.569 4.908 4.340 -0.001 0.000 0.265 7 Q C -1.716 174.189 176.000 -0.158 0.000 0.985 7 Q CA -0.633 55.087 55.803 -0.139 0.000 0.849 7 Q CB 2.233 30.910 28.738 -0.103 0.000 1.274 7 Q HN 0.631 nan 8.270 nan 0.000 0.449 8 V N 3.391 123.211 119.914 -0.156 0.000 2.439 8 V HA 0.735 4.854 4.120 -0.001 0.000 0.282 8 V C -0.680 175.344 176.094 -0.116 0.000 1.039 8 V CA -0.261 61.949 62.300 -0.150 0.000 0.913 8 V CB 1.168 32.904 31.823 -0.145 0.000 0.983 8 V HN 0.897 nan 8.190 nan 0.000 0.460 9 A N 7.535 130.294 122.820 -0.101 0.000 2.269 9 A HA 0.611 4.931 4.320 -0.001 0.000 0.302 9 A C -0.243 177.305 177.584 -0.060 0.000 1.266 9 A CA -0.465 51.529 52.037 -0.072 0.000 0.894 9 A CB 0.023 18.989 19.000 -0.058 0.000 1.147 9 A HN 0.904 nan 8.150 nan 0.000 0.537 10 L N 3.423 124.612 121.223 -0.056 0.000 2.389 10 L HA 0.203 4.542 4.340 -0.001 0.000 0.265 10 L C -0.372 176.470 176.870 -0.046 0.000 1.167 10 L CA -0.260 54.550 54.840 -0.050 0.000 1.045 10 L CB 0.191 42.221 42.059 -0.048 0.000 1.351 10 L HN 0.580 nan 8.230 nan 0.000 0.419 11 D N 2.283 122.661 120.400 -0.037 0.000 3.110 11 D HA 0.168 4.807 4.640 -0.001 0.000 0.254 11 D C -0.083 176.197 176.300 -0.034 0.000 1.283 11 D CA 0.149 54.132 54.000 -0.030 0.000 0.944 11 D CB 0.299 41.091 40.800 -0.015 0.000 1.066 11 D HN 0.460 nan 8.370 nan 0.000 0.496 12 N N 0.361 119.032 118.700 -0.048 0.000 2.430 12 N HA 0.159 4.898 4.740 -0.001 0.000 0.298 12 N C 1.020 176.494 175.510 -0.060 0.000 1.130 12 N CA -0.446 52.571 53.050 -0.055 0.000 0.894 12 N CB 2.023 40.465 38.487 -0.074 0.000 1.209 12 N HN 0.098 nan 8.380 nan 0.000 0.503 13 Q N -0.319 119.448 119.800 -0.055 0.000 2.331 13 Q HA 0.020 4.359 4.340 -0.001 0.000 0.203 13 Q C 0.216 176.176 176.000 -0.066 0.000 0.944 13 Q CA 0.767 56.539 55.803 -0.052 0.000 0.892 13 Q CB 0.358 29.072 28.738 -0.039 0.000 0.983 13 Q HN 0.696 nan 8.270 nan 0.000 0.482 14 T N -3.921 110.581 114.554 -0.086 0.000 2.896 14 T HA 0.326 4.675 4.350 -0.001 0.000 0.297 14 T C 0.754 175.342 174.700 -0.187 0.000 1.108 14 T CA -0.832 61.203 62.100 -0.109 0.000 1.004 14 T CB 1.309 70.127 68.868 -0.083 0.000 1.159 14 T HN -0.253 nan 8.240 nan 0.000 0.499 15 M N 1.893 121.344 119.600 -0.250 0.000 2.117 15 M HA -0.058 4.421 4.480 -0.001 0.000 0.262 15 M C 2.047 177.938 176.300 -0.681 0.000 1.065 15 M CA 1.767 56.753 55.300 -0.524 0.000 1.114 15 M CB -1.384 30.920 32.600 -0.493 0.000 1.361 15 M HN 0.921 nan 8.290 nan 0.000 0.408 16 D N -1.350 118.866 120.400 -0.305 0.000 2.178 16 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 16 D C 1.978 178.228 176.300 -0.083 0.000 0.974 16 D CA 1.615 55.547 54.000 -0.114 0.000 0.841 16 D CB -0.479 40.322 40.800 0.002 0.000 0.953 16 D HN 0.328 nan 8.370 nan 0.000 0.478 17 S N 0.664 116.298 115.700 -0.109 0.000 2.355 17 S HA -0.060 4.409 4.470 -0.001 0.000 0.222 17 S C 2.277 176.836 174.600 -0.068 0.000 1.031 17 S CA 1.549 59.711 58.200 -0.063 0.000 0.993 17 S CB -0.447 62.717 63.200 -0.059 0.000 0.859 17 S HN 0.411 nan 8.310 nan 0.000 0.453 18 A N 0.489 123.219 122.820 -0.150 0.000 1.908 18 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 18 A C 1.994 179.592 177.584 0.024 0.000 1.181 18 A CA 1.774 53.740 52.037 -0.118 0.000 0.627 18 A CB -1.154 17.716 19.000 -0.217 0.000 0.818 18 A HN 0.692 nan 8.150 nan 0.000 0.445 19 Y N 0.173 120.493 120.300 0.033 0.000 2.352 19 Y HA -0.096 4.453 4.550 -0.002 0.000 0.292 19 Y C 2.284 178.208 175.900 0.040 0.000 1.136 19 Y CA 0.815 58.947 58.100 0.054 0.000 1.227 19 Y CB -0.864 37.623 38.460 0.047 0.000 0.991 19 Y HN 0.493 nan 8.280 nan 0.000 0.545 20 E N -0.894 119.401 120.200 0.158 0.000 2.204 20 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 20 E C 1.869 178.509 176.600 0.068 0.000 0.990 20 E CA 1.609 58.064 56.400 0.091 0.000 0.821 20 E CB -0.051 29.680 29.700 0.052 0.000 0.750 20 E HN 0.378 nan 8.360 nan 0.000 0.477 21 T N -0.146 114.444 114.554 0.060 0.000 2.814 21 T HA -0.110 4.239 4.350 -0.001 0.000 0.254 21 T C 2.206 176.924 174.700 0.031 0.000 1.037 21 T CA 1.615 63.733 62.100 0.031 0.000 1.143 21 T CB -0.323 68.547 68.868 0.004 0.000 0.866 21 T HN 0.368 nan 8.240 nan 0.000 0.431 22 T N 2.254 116.854 114.554 0.076 0.000 2.833 22 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 22 T C 1.988 176.711 174.700 0.040 0.000 1.054 22 T CA 1.148 63.257 62.100 0.015 0.000 1.135 22 T CB -0.449 68.482 68.868 0.106 0.000 0.869 22 T HN 0.573 nan 8.240 nan 0.000 0.466 23 R N 1.110 121.680 120.500 0.115 0.000 2.152 23 R HA 0.109 4.448 4.340 -0.001 0.000 0.232 23 R C 2.217 178.547 176.300 0.051 0.000 1.117 23 R CA 1.198 57.358 56.100 0.101 0.000 0.981 23 R CB -0.752 29.601 30.300 0.089 0.000 0.870 23 R HN 0.394 nan 8.270 nan 0.000 0.451 24 L N 0.465 121.705 121.223 0.028 0.000 2.168 24 L HA 0.112 4.451 4.340 -0.001 0.000 0.203 24 L C 1.703 178.564 176.870 -0.015 0.000 1.078 24 L CA 0.458 55.304 54.840 0.010 0.000 0.780 24 L CB -0.051 42.015 42.059 0.012 0.000 0.939 24 L HN 0.287 nan 8.230 nan 0.000 0.451 25 I N -4.027 116.515 120.570 -0.046 0.000 4.154 25 I HA 0.373 4.542 4.170 -0.001 0.000 0.334 25 I C 2.074 178.108 176.117 -0.139 0.000 1.371 25 I CA -0.004 61.252 61.300 -0.074 0.000 1.110 25 I CB -0.640 37.319 38.000 -0.068 0.000 1.085 25 I HN -0.091 nan 8.210 nan 0.000 0.398 26 A N 1.140 123.835 122.820 -0.209 0.000 1.903 26 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 26 A C 2.026 179.480 177.584 -0.216 0.000 1.191 26 A CA 2.017 53.821 52.037 -0.387 0.000 0.638 26 A CB -0.552 18.053 19.000 -0.659 0.000 0.823 26 A HN 0.458 nan 8.150 nan 0.000 0.451 27 E N -0.339 119.807 120.200 -0.090 0.000 2.489 27 E HA 0.013 4.362 4.350 -0.001 0.000 0.193 27 E C 0.874 177.456 176.600 -0.030 0.000 1.057 27 E CA 0.207 56.594 56.400 -0.021 0.000 0.866 27 E CB 0.136 29.855 29.700 0.031 0.000 0.916 27 E HN 0.634 nan 8.360 nan 0.000 0.500 28 E N -0.025 120.142 120.200 -0.056 0.000 2.489 28 E HA 0.061 4.410 4.350 -0.001 0.000 0.204 28 E C 0.949 177.517 176.600 -0.054 0.000 1.006 28 E CA 0.043 56.421 56.400 -0.038 0.000 0.936 28 E CB 1.034 30.717 29.700 -0.029 0.000 1.002 28 E HN 0.089 nan 8.360 nan 0.000 0.488 29 V N -2.203 117.655 119.914 -0.092 0.000 3.126 29 V HA 0.440 4.560 4.120 -0.001 0.000 0.314 29 V C 0.369 176.386 176.094 -0.129 0.000 1.138 29 V CA -0.790 61.443 62.300 -0.112 0.000 1.034 29 V CB 2.306 34.042 31.823 -0.145 0.000 1.075 29 V HN -0.274 nan 8.190 nan 0.000 0.442 30 D N 0.652 120.972 120.400 -0.134 0.000 2.259 30 D HA 0.276 4.915 4.640 -0.001 0.000 0.216 30 D C 0.325 176.498 176.300 -0.211 0.000 0.961 30 D CA 1.360 55.269 54.000 -0.151 0.000 0.878 30 D CB 0.730 41.453 40.800 -0.128 0.000 1.009 30 D HN 0.535 nan 8.370 nan 0.000 0.490 31 I N 1.336 121.776 120.570 -0.217 0.000 2.465 31 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 31 I C -0.319 175.665 176.117 -0.221 0.000 1.014 31 I CA -0.557 60.584 61.300 -0.265 0.000 1.093 31 I CB 2.814 40.657 38.000 -0.261 0.000 1.267 31 I HN -0.280 nan 8.210 nan 0.000 0.431 32 I N 5.565 125.999 120.570 -0.227 0.000 2.297 32 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 32 I C 0.309 176.346 176.117 -0.133 0.000 1.033 32 I CA -0.303 60.891 61.300 -0.177 0.000 1.253 32 I CB 0.848 38.743 38.000 -0.175 0.000 1.396 32 I HN 0.646 nan 8.210 nan 0.000 0.476 33 E N 6.991 127.129 120.200 -0.104 0.000 2.200 33 E HA 0.256 4.605 4.350 -0.001 0.000 0.283 33 E C -1.047 175.517 176.600 -0.060 0.000 1.015 33 E CA -0.670 55.687 56.400 -0.073 0.000 0.819 33 E CB 1.447 31.113 29.700 -0.055 0.000 1.081 33 E HN 0.364 nan 8.360 nan 0.000 0.397 34 V N 5.085 124.966 119.914 -0.056 0.000 2.370 34 V HA 0.203 4.322 4.120 -0.001 0.000 0.257 34 V C 1.046 177.109 176.094 -0.050 0.000 1.064 34 V CA -0.019 62.250 62.300 -0.052 0.000 0.975 34 V CB 0.305 32.094 31.823 -0.057 0.000 1.067 34 V HN 0.755 nan 8.190 nan 0.000 0.485 35 G N 3.692 112.465 108.800 -0.046 0.000 2.554 35 G HA2 0.208 4.167 3.960 -0.001 0.000 0.238 35 G HA3 0.208 4.167 3.960 -0.001 0.000 0.238 35 G C 1.060 175.937 174.900 -0.038 0.000 1.259 35 G CA 0.173 45.252 45.100 -0.036 0.000 0.843 35 G HN 0.673 nan 8.290 nan 0.000 0.582 36 T N 1.955 116.491 114.554 -0.029 0.000 2.699 36 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 36 T C 2.426 177.104 174.700 -0.036 0.000 1.036 36 T CA 1.459 63.538 62.100 -0.034 0.000 1.147 36 T CB -0.197 68.654 68.868 -0.028 0.000 0.862 36 T HN 0.415 nan 8.240 nan 0.000 0.446 37 I N 0.331 120.882 120.570 -0.031 0.000 2.286 37 I HA -0.126 4.043 4.170 -0.001 0.000 0.248 37 I C 2.251 178.343 176.117 -0.043 0.000 1.115 37 I CA 0.791 62.071 61.300 -0.034 0.000 1.392 37 I CB -0.283 37.700 38.000 -0.028 0.000 1.065 37 I HN 0.161 nan 8.210 nan 0.000 0.418 38 L N 0.150 121.344 121.223 -0.049 0.000 2.109 38 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 38 L C 2.470 179.305 176.870 -0.059 0.000 1.086 38 L CA 1.703 56.507 54.840 -0.061 0.000 0.760 38 L CB -0.560 41.457 42.059 -0.071 0.000 0.910 38 L HN 0.277 nan 8.230 nan 0.000 0.437 39 C N -1.759 117.508 119.300 -0.055 0.000 2.429 39 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 39 C C 2.713 177.673 174.990 -0.050 0.000 1.262 39 C CA 0.952 59.937 59.018 -0.056 0.000 1.733 39 C CB -0.892 26.813 27.740 -0.059 0.000 2.010 39 C HN 0.450 nan 8.230 nan 0.000 0.483 40 V N 1.101 120.988 119.914 -0.045 0.000 2.488 40 V HA -0.011 4.108 4.120 -0.001 0.000 0.246 40 V C 2.636 178.707 176.094 -0.038 0.000 1.046 40 V CA 2.199 64.475 62.300 -0.040 0.000 1.053 40 V CB -1.377 30.425 31.823 -0.036 0.000 0.679 40 V HN 0.641 nan 8.190 nan 0.000 0.458 41 G N -0.508 108.267 108.800 -0.042 0.000 2.421 41 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 41 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 41 G C 1.433 176.307 174.900 -0.045 0.000 1.171 41 G CA 0.792 45.866 45.100 -0.043 0.000 0.775 41 G HN 0.511 nan 8.290 nan 0.000 0.543 42 E N -0.250 119.920 120.200 -0.050 0.000 2.485 42 E HA 0.273 4.622 4.350 -0.001 0.000 0.213 42 E C 1.400 177.975 176.600 -0.042 0.000 0.923 42 E CA 0.534 56.905 56.400 -0.049 0.000 1.054 42 E CB 1.097 30.759 29.700 -0.063 0.000 1.077 42 E HN 0.440 nan 8.360 nan 0.000 0.509 43 G N 1.060 109.834 108.800 -0.043 0.000 2.741 43 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.222 43 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.222 43 G C 0.632 175.504 174.900 -0.047 0.000 1.364 43 G CA -0.148 44.927 45.100 -0.042 0.000 0.866 43 G HN 0.139 nan 8.290 nan 0.000 0.555 44 V N 1.580 121.465 119.914 -0.049 0.000 3.141 44 V HA -0.059 4.060 4.120 -0.001 0.000 0.265 44 V C 2.924 178.989 176.094 -0.048 0.000 1.126 44 V CA 2.776 65.040 62.300 -0.059 0.000 1.141 44 V CB -0.763 31.020 31.823 -0.067 0.000 0.743 44 V HN 0.897 nan 8.190 nan 0.000 0.492 45 R N 0.943 121.422 120.500 -0.034 0.000 2.139 45 R HA -0.140 4.199 4.340 -0.001 0.000 0.243 45 R C 2.098 178.390 176.300 -0.014 0.000 1.145 45 R CA 1.912 58.000 56.100 -0.020 0.000 0.976 45 R CB -1.011 29.281 30.300 -0.013 0.000 0.866 45 R HN 0.422 nan 8.270 nan 0.000 0.449 46 A N 1.309 124.112 122.820 -0.028 0.000 1.908 46 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 46 A C 2.397 179.976 177.584 -0.008 0.000 1.181 46 A CA 1.753 53.775 52.037 -0.026 0.000 0.627 46 A CB -0.554 18.413 19.000 -0.054 0.000 0.818 46 A HN 0.205 nan 8.150 nan 0.000 0.445 47 V N -0.051 119.843 119.914 -0.034 0.000 2.261 47 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 47 V C 2.643 178.722 176.094 -0.024 0.000 1.047 47 V CA 2.318 64.591 62.300 -0.045 0.000 1.015 47 V CB -0.840 30.929 31.823 -0.091 0.000 0.642 47 V HN 0.683 nan 8.190 nan 0.000 0.446 48 R N 0.015 120.501 120.500 -0.024 0.000 2.083 48 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 48 R C 2.039 178.340 176.300 0.003 0.000 1.137 48 R CA 2.249 58.342 56.100 -0.013 0.000 0.951 48 R CB -0.369 29.924 30.300 -0.013 0.000 0.851 48 R HN 0.524 nan 8.270 nan 0.000 0.434 49 D N 0.378 120.794 120.400 0.026 0.000 2.117 49 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 49 D C 1.987 178.320 176.300 0.055 0.000 0.982 49 D CA 1.019 55.050 54.000 0.052 0.000 0.828 49 D CB -0.153 40.727 40.800 0.134 0.000 0.967 49 D HN 0.243 nan 8.370 nan 0.000 0.464 50 L N 0.266 121.553 121.223 0.106 0.000 2.046 50 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 50 L C 2.288 179.210 176.870 0.086 0.000 1.077 50 L CA 0.962 55.895 54.840 0.155 0.000 0.747 50 L CB -0.199 41.974 42.059 0.189 0.000 0.896 50 L HN -0.059 nan 8.230 nan 0.000 0.432 51 K N 0.421 120.841 120.400 0.034 0.000 2.097 51 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 51 K C 2.003 178.592 176.600 -0.019 0.000 1.049 51 K CA 1.529 57.822 56.287 0.010 0.000 0.933 51 K CB -0.317 32.180 32.500 -0.005 0.000 0.717 51 K HN 0.254 nan 8.250 nan 0.000 0.442 52 A N 0.252 123.045 122.820 -0.046 0.000 1.930 52 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 52 A C 2.153 179.639 177.584 -0.164 0.000 1.175 52 A CA 1.341 53.332 52.037 -0.077 0.000 0.627 52 A CB -0.548 18.412 19.000 -0.066 0.000 0.815 52 A HN 0.308 nan 8.150 nan 0.000 0.443 53 L N -2.374 118.667 121.223 -0.303 0.000 2.156 53 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 53 L C 0.365 176.800 176.870 -0.724 0.000 1.095 53 L CA 0.828 55.270 54.840 -0.663 0.000 0.770 53 L CB -0.111 41.281 42.059 -1.113 0.000 0.914 53 L HN 0.521 nan 8.230 nan 0.000 0.439 54 Y N -1.628 118.676 120.300 0.007 0.000 2.473 54 Y HA 0.258 4.807 4.550 -0.001 0.000 0.345 54 Y C -1.731 174.139 175.900 -0.050 0.000 0.932 54 Y CA -2.486 55.614 58.100 -0.000 0.000 1.124 54 Y CB -0.247 38.145 38.460 -0.114 0.000 1.162 54 Y HN -0.028 nan 8.280 nan 0.000 0.629 55 P HA -0.163 nan 4.420 nan 0.000 0.229 55 P C 1.068 178.420 177.300 0.087 0.000 1.160 55 P CA 1.573 64.724 63.100 0.085 0.000 0.777 55 P CB 0.151 31.895 31.700 0.073 0.000 0.814 56 H N -1.449 117.635 119.070 0.024 0.000 2.535 56 H HA 0.217 4.772 4.556 -0.002 0.000 0.273 56 H C 0.410 175.729 175.328 -0.015 0.000 0.983 56 H CA 0.247 56.299 56.048 0.007 0.000 1.238 56 H CB -0.227 29.543 29.762 0.013 0.000 1.412 56 H HN -0.013 nan 8.280 nan 0.000 0.562 57 K N 1.471 121.608 120.400 -0.439 0.000 2.098 57 K HA 0.329 4.649 4.320 -0.001 0.000 0.258 57 K C 0.263 176.706 176.600 -0.262 0.000 0.973 57 K CA -0.929 55.136 56.287 -0.369 0.000 0.898 57 K CB 2.008 34.258 32.500 -0.416 0.000 1.057 57 K HN 0.084 nan 8.250 nan 0.000 0.447 58 I N 2.293 122.671 120.570 -0.319 0.000 2.662 58 I HA -0.053 4.116 4.170 -0.001 0.000 0.285 58 I C 0.021 175.901 176.117 -0.395 0.000 1.161 58 I CA -0.066 60.962 61.300 -0.454 0.000 1.415 58 I CB 0.193 37.761 38.000 -0.721 0.000 1.385 58 I HN -0.004 nan 8.210 nan 0.000 0.552 59 V N 8.191 127.912 119.914 -0.322 0.000 2.370 59 V HA 0.346 4.465 4.120 -0.001 0.000 0.283 59 V C -0.135 175.833 176.094 -0.211 0.000 1.023 59 V CA -0.596 61.574 62.300 -0.218 0.000 0.857 59 V CB 1.749 33.499 31.823 -0.121 0.000 0.985 59 V HN 0.488 nan 8.190 nan 0.000 0.443 60 L N 4.995 126.129 121.223 -0.149 0.000 2.296 60 L HA 0.861 5.200 4.340 -0.001 0.000 0.286 60 L C 0.344 177.181 176.870 -0.054 0.000 1.023 60 L CA -0.308 54.511 54.840 -0.035 0.000 0.812 60 L CB 1.328 43.431 42.059 0.074 0.000 1.223 60 L HN 0.704 nan 8.230 nan 0.000 0.421 61 A N 3.207 125.980 122.820 -0.079 0.000 2.294 61 A HA 0.263 4.582 4.320 -0.001 0.000 0.316 61 A C -0.358 177.177 177.584 -0.082 0.000 1.359 61 A CA -0.478 51.493 52.037 -0.109 0.000 0.956 61 A CB 0.155 19.042 19.000 -0.188 0.000 1.155 61 A HN 0.721 nan 8.150 nan 0.000 0.544 62 D N 3.337 123.702 120.400 -0.059 0.000 2.713 62 D HA 0.416 5.055 4.640 -0.001 0.000 0.229 62 D C 1.195 177.461 176.300 -0.056 0.000 1.136 62 D CA 0.563 54.537 54.000 -0.045 0.000 1.010 62 D CB 0.274 41.059 40.800 -0.024 0.000 1.084 62 D HN 0.482 nan 8.370 nan 0.000 0.495 63 A N 2.086 124.862 122.820 -0.074 0.000 2.016 63 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 63 A C 1.131 178.674 177.584 -0.068 0.000 1.162 63 A CA 0.303 52.295 52.037 -0.075 0.000 0.662 63 A CB -0.218 18.728 19.000 -0.091 0.000 0.812 63 A HN 0.507 nan 8.150 nan 0.000 0.450 64 K N -0.593 119.763 120.400 -0.073 0.000 3.148 64 K HA -0.162 4.157 4.320 -0.001 0.000 0.267 64 K C -0.779 175.776 176.600 -0.075 0.000 0.996 64 K CA 0.540 56.779 56.287 -0.080 0.000 0.737 64 K CB -1.830 30.625 32.500 -0.073 0.000 1.308 64 K HN 0.625 nan 8.250 nan 0.000 0.470 65 I N 0.525 121.051 120.570 -0.073 0.000 2.821 65 I HA -0.154 4.015 4.170 -0.001 0.000 0.294 65 I C 1.612 177.697 176.117 -0.054 0.000 1.210 65 I CA 0.705 61.971 61.300 -0.057 0.000 1.430 65 I CB 0.743 38.714 38.000 -0.050 0.000 1.356 65 I HN 0.448 nan 8.210 nan 0.000 0.563 66 A N 4.291 127.088 122.820 -0.038 0.000 2.229 66 A HA 0.197 4.516 4.320 -0.001 0.000 0.211 66 A C 0.292 177.869 177.584 -0.012 0.000 1.193 66 A CA 0.446 52.466 52.037 -0.028 0.000 0.879 66 A CB 0.156 19.140 19.000 -0.026 0.000 0.911 66 A HN 0.758 nan 8.150 nan 0.000 0.492 67 D N -4.129 116.265 120.400 -0.010 0.000 2.755 67 D HA 0.421 5.060 4.640 -0.001 0.000 0.277 67 D C -0.308 175.993 176.300 0.002 0.000 1.261 67 D CA 0.553 54.554 54.000 0.001 0.000 0.759 67 D CB 0.678 41.479 40.800 0.002 0.000 1.279 67 D HN 1.030 nan 8.370 nan 0.000 0.420 68 A N 0.258 123.084 122.820 0.009 0.000 2.739 68 A HA -0.054 4.265 4.320 -0.001 0.000 0.296 68 A C 1.558 179.151 177.584 0.015 0.000 1.488 68 A CA 2.152 54.197 52.037 0.012 0.000 0.746 68 A CB -2.186 16.818 19.000 0.006 0.000 1.047 68 A HN 1.041 nan 8.150 nan 0.000 0.477 69 G N 0.009 108.822 108.800 0.021 0.000 2.476 69 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 69 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 69 G C 1.363 176.293 174.900 0.049 0.000 1.164 69 G CA 1.638 46.756 45.100 0.029 0.000 0.768 69 G HN 1.018 nan 8.290 nan 0.000 0.560 70 K N 0.037 120.468 120.400 0.052 0.000 2.057 70 K HA 0.052 4.371 4.320 -0.001 0.000 0.206 70 K C 2.495 179.136 176.600 0.068 0.000 1.050 70 K CA 0.981 57.309 56.287 0.069 0.000 0.935 70 K CB -0.260 32.276 32.500 0.060 0.000 0.715 70 K HN 0.384 nan 8.250 nan 0.000 0.439 71 I N 1.016 121.612 120.570 0.045 0.000 2.163 71 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 71 I C 2.277 178.407 176.117 0.022 0.000 1.081 71 I CA 1.050 62.370 61.300 0.034 0.000 1.353 71 I CB -0.127 37.886 38.000 0.022 0.000 1.054 71 I HN 0.184 nan 8.210 nan 0.000 0.407 72 L N -0.525 120.704 121.223 0.010 0.000 2.056 72 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 72 L C 2.738 179.589 176.870 -0.031 0.000 1.078 72 L CA 1.070 55.900 54.840 -0.017 0.000 0.749 72 L CB -0.491 41.553 42.059 -0.025 0.000 0.901 72 L HN 0.208 nan 8.230 nan 0.000 0.433 73 S N -0.138 115.572 115.700 0.017 0.000 2.365 73 S HA -0.286 4.183 4.470 -0.001 0.000 0.225 73 S C 2.184 176.850 174.600 0.110 0.000 1.039 73 S CA 1.744 59.989 58.200 0.075 0.000 1.033 73 S CB -0.196 63.135 63.200 0.218 0.000 0.887 73 S HN 0.303 nan 8.310 nan 0.000 0.447 74 R N -0.088 120.479 120.500 0.111 0.000 2.096 74 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 74 R C 2.423 178.696 176.300 -0.045 0.000 1.127 74 R CA 1.688 57.832 56.100 0.074 0.000 0.968 74 R CB -0.269 30.105 30.300 0.125 0.000 0.861 74 R HN 0.471 nan 8.270 nan 0.000 0.440 75 M N -0.556 119.016 119.600 -0.047 0.000 2.108 75 M HA -0.244 4.235 4.480 -0.001 0.000 0.261 75 M C 2.516 178.728 176.300 -0.146 0.000 1.066 75 M CA 1.553 56.808 55.300 -0.076 0.000 1.107 75 M CB -0.257 32.308 32.600 -0.058 0.000 1.356 75 M HN 0.307 nan 8.290 nan 0.000 0.406 76 C N -0.377 118.791 119.300 -0.220 0.000 2.453 76 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 76 C C 2.510 177.232 174.990 -0.447 0.000 1.262 76 C CA 0.522 59.329 59.018 -0.351 0.000 1.718 76 C CB -1.084 26.360 27.740 -0.494 0.000 2.031 76 C HN 0.436 nan 8.230 nan 0.000 0.480 77 F N 1.263 121.000 119.950 -0.355 0.000 2.186 77 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 77 F C 2.382 177.720 175.800 -0.770 0.000 1.090 77 F CA 1.409 59.012 58.000 -0.663 0.000 1.307 77 F CB -0.853 37.523 39.000 -1.041 0.000 1.019 77 F HN 0.342 nan 8.300 nan 0.000 0.489 78 E N -0.232 119.709 120.200 -0.432 0.000 2.204 78 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 78 E C 2.013 178.572 176.600 -0.067 0.000 0.989 78 E CA 0.763 57.067 56.400 -0.159 0.000 0.824 78 E CB -0.218 29.460 29.700 -0.036 0.000 0.756 78 E HN 0.323 nan 8.360 nan 0.000 0.477 79 A N 0.721 123.478 122.820 -0.106 0.000 2.259 79 A HA -0.001 4.318 4.320 -0.001 0.000 0.208 79 A C 0.160 177.708 177.584 -0.059 0.000 1.201 79 A CA 0.405 52.399 52.037 -0.072 0.000 0.824 79 A CB -0.495 18.452 19.000 -0.088 0.000 0.838 79 A HN 0.416 nan 8.150 nan 0.000 0.485 80 N N -2.619 116.053 118.700 -0.047 0.000 2.882 80 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 80 N C 0.190 175.696 175.510 -0.007 0.000 1.079 80 N CA 0.150 53.208 53.050 0.013 0.000 0.800 80 N CB -1.779 36.724 38.487 0.026 0.000 1.124 80 N HN 0.716 nan 8.380 nan 0.000 0.557 81 A N 0.316 123.081 122.820 -0.091 0.000 2.531 81 A HA 0.078 4.397 4.320 -0.001 0.000 0.236 81 A C 1.058 178.680 177.584 0.063 0.000 1.062 81 A CA 0.508 52.460 52.037 -0.142 0.000 0.760 81 A CB 0.328 19.080 19.000 -0.413 0.000 0.995 81 A HN 0.265 nan 8.150 nan 0.000 0.501 82 D N 0.365 120.780 120.400 0.024 0.000 2.201 82 D HA 0.017 4.656 4.640 -0.001 0.000 0.209 82 D C -0.328 176.249 176.300 0.463 0.000 0.961 82 D CA 1.102 55.182 54.000 0.135 0.000 0.861 82 D CB 0.154 40.827 40.800 -0.213 0.000 0.997 82 D HN 0.638 nan 8.370 nan 0.000 0.486 83 W N 1.088 122.436 121.300 0.081 0.000 2.936 83 W HA 0.452 5.110 4.660 -0.002 0.000 0.338 83 W C -0.320 176.129 176.519 -0.117 0.000 1.121 83 W CA -1.369 56.013 57.345 0.061 0.000 1.209 83 W CB 0.839 30.312 29.460 0.022 0.000 1.420 83 W HN -0.368 nan 8.180 nan 0.000 0.516 84 V N -0.617 119.376 119.914 0.131 0.000 2.876 84 V HA 0.900 5.019 4.120 -0.001 0.000 0.312 84 V C -0.183 175.897 176.094 -0.023 0.000 1.085 84 V CA -1.021 61.247 62.300 -0.054 0.000 0.945 84 V CB 1.261 32.959 31.823 -0.208 0.000 1.017 84 V HN 0.548 nan 8.190 nan 0.000 0.428 85 T N 0.629 115.145 114.554 -0.062 0.000 2.902 85 T HA 0.803 5.152 4.350 -0.001 0.000 0.283 85 T C -0.460 174.173 174.700 -0.111 0.000 1.009 85 T CA -0.697 61.345 62.100 -0.096 0.000 1.051 85 T CB 1.547 70.360 68.868 -0.092 0.000 0.999 85 T HN 0.950 nan 8.240 nan 0.000 0.474 86 V N 3.400 123.219 119.914 -0.158 0.000 2.448 86 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 86 V C 0.105 176.062 176.094 -0.229 0.000 1.025 86 V CA -1.048 61.153 62.300 -0.165 0.000 0.859 86 V CB 1.451 33.175 31.823 -0.165 0.000 0.988 86 V HN 0.966 nan 8.190 nan 0.000 0.431 87 I N 5.075 125.542 120.570 -0.171 0.000 2.692 87 I HA 0.063 4.232 4.170 -0.001 0.000 0.284 87 I C 1.680 177.676 176.117 -0.203 0.000 1.159 87 I CA 0.227 61.420 61.300 -0.179 0.000 1.423 87 I CB 1.059 38.992 38.000 -0.112 0.000 1.380 87 I HN 0.977 nan 8.210 nan 0.000 0.580 88 C N 4.319 123.469 119.300 -0.251 0.000 2.419 88 C HA -0.152 4.307 4.460 -0.001 0.000 0.281 88 C C 2.639 177.707 174.990 0.130 0.000 1.336 88 C CA 0.604 59.496 59.018 -0.210 0.000 1.770 88 C CB -2.500 25.113 27.740 -0.212 0.000 1.929 88 C HN 0.925 nan 8.230 nan 0.000 0.509 89 C N 1.525 120.873 119.300 0.080 0.000 2.576 89 C HA 0.595 5.055 4.460 -0.001 0.000 0.267 89 C C 1.631 176.677 174.990 0.093 0.000 1.364 89 C CA -0.701 58.387 59.018 0.117 0.000 1.723 89 C CB -2.322 25.462 27.740 0.073 0.000 1.778 89 C HN 0.769 nan 8.230 nan 0.000 0.572 90 A N 1.452 124.309 122.820 0.061 0.000 2.483 90 A HA 0.340 4.659 4.320 -0.001 0.000 0.238 90 A C 0.094 177.734 177.584 0.093 0.000 1.070 90 A CA 0.145 52.210 52.037 0.047 0.000 0.770 90 A CB -0.082 18.923 19.000 0.008 0.000 1.008 90 A HN 0.677 nan 8.150 nan 0.000 0.497 91 D N 0.571 121.014 120.400 0.071 0.000 2.478 91 D HA 0.011 4.650 4.640 -0.001 0.000 0.234 91 D C 1.082 177.444 176.300 0.104 0.000 1.154 91 D CA 0.079 54.126 54.000 0.079 0.000 0.874 91 D CB 0.285 41.117 40.800 0.054 0.000 1.198 91 D HN 0.390 nan 8.370 nan 0.000 0.455 92 I N 3.139 123.781 120.570 0.121 0.000 2.423 92 I HA -0.248 3.921 4.170 -0.001 0.000 0.254 92 I C 1.403 177.586 176.117 0.110 0.000 1.151 92 I CA 1.406 62.795 61.300 0.149 0.000 1.421 92 I CB -0.377 37.697 38.000 0.124 0.000 1.079 92 I HN 0.472 nan 8.210 nan 0.000 0.431 93 N N -0.324 118.422 118.700 0.077 0.000 2.381 93 N HA -0.110 4.629 4.740 -0.001 0.000 0.182 93 N C 1.673 177.215 175.510 0.053 0.000 1.025 93 N CA 1.577 54.663 53.050 0.060 0.000 0.888 93 N CB -0.349 38.166 38.487 0.047 0.000 0.965 93 N HN 0.422 nan 8.380 nan 0.000 0.438 94 T N 1.291 115.876 114.554 0.052 0.000 2.701 94 T HA -0.058 4.291 4.350 -0.001 0.000 0.263 94 T C 2.107 176.828 174.700 0.034 0.000 1.040 94 T CA 1.377 63.499 62.100 0.037 0.000 1.147 94 T CB -0.278 68.606 68.868 0.026 0.000 0.865 94 T HN 0.314 nan 8.240 nan 0.000 0.426 95 A N 1.667 124.510 122.820 0.039 0.000 1.908 95 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 95 A C 2.272 179.883 177.584 0.046 0.000 1.181 95 A CA 1.641 53.693 52.037 0.024 0.000 0.627 95 A CB -0.454 18.568 19.000 0.036 0.000 0.818 95 A HN 0.430 nan 8.150 nan 0.000 0.445 96 K N -1.019 119.420 120.400 0.065 0.000 2.057 96 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 96 K C 2.168 178.798 176.600 0.051 0.000 1.050 96 K CA 1.001 57.325 56.287 0.061 0.000 0.935 96 K CB -0.412 32.124 32.500 0.062 0.000 0.715 96 K HN 0.478 nan 8.250 nan 0.000 0.439 97 G N 1.088 109.918 108.800 0.050 0.000 2.418 97 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 97 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 97 G C 1.606 176.545 174.900 0.065 0.000 1.158 97 G CA 0.974 46.105 45.100 0.052 0.000 0.771 97 G HN 0.352 nan 8.290 nan 0.000 0.545 98 A N 0.281 123.142 122.820 0.068 0.000 1.902 98 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 98 A C 2.352 180.002 177.584 0.110 0.000 1.181 98 A CA 1.585 53.684 52.037 0.103 0.000 0.623 98 A CB -0.455 18.594 19.000 0.083 0.000 0.818 98 A HN 0.360 nan 8.150 nan 0.000 0.443 99 L N 0.310 121.574 121.223 0.067 0.000 2.017 99 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 99 L C 1.717 178.599 176.870 0.021 0.000 1.073 99 L CA 2.398 57.264 54.840 0.044 0.000 0.745 99 L CB -0.717 41.363 42.059 0.035 0.000 0.894 99 L HN 0.367 nan 8.230 nan 0.000 0.432 100 D N -0.998 119.420 120.400 0.030 0.000 2.133 100 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 100 D C 2.328 178.636 176.300 0.012 0.000 0.997 100 D CA 1.659 55.669 54.000 0.018 0.000 0.840 100 D CB -0.410 40.407 40.800 0.028 0.000 0.947 100 D HN 0.259 nan 8.370 nan 0.000 0.452 101 V N 1.345 121.288 119.914 0.049 0.000 2.358 101 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 101 V C 2.549 178.623 176.094 -0.033 0.000 1.047 101 V CA 1.659 64.016 62.300 0.095 0.000 1.035 101 V CB -0.841 31.095 31.823 0.189 0.000 0.658 101 V HN 0.190 nan 8.190 nan 0.000 0.452 102 A N 0.050 122.750 122.820 -0.200 0.000 1.892 102 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 102 A C 2.264 179.643 177.584 -0.341 0.000 1.188 102 A CA 2.307 53.960 52.037 -0.640 0.000 0.631 102 A CB -0.524 18.338 19.000 -0.230 0.000 0.822 102 A HN 0.563 nan 8.150 nan 0.000 0.447 103 K N -0.222 120.092 120.400 -0.145 0.000 2.152 103 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 103 K C 1.846 178.378 176.600 -0.114 0.000 1.048 103 K CA 1.597 57.828 56.287 -0.093 0.000 0.933 103 K CB -0.210 32.257 32.500 -0.054 0.000 0.721 103 K HN 0.679 nan 8.250 nan 0.000 0.447 104 E N -0.162 119.958 120.200 -0.134 0.000 2.153 104 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 104 E C 1.006 177.352 176.600 -0.424 0.000 0.988 104 E CA 0.974 57.215 56.400 -0.266 0.000 0.811 104 E CB -0.057 29.438 29.700 -0.342 0.000 0.746 104 E HN 0.308 nan 8.360 nan 0.000 0.466 105 F N 0.590 120.406 119.950 -0.224 0.000 2.641 105 F HA 0.201 4.727 4.527 -0.002 0.000 0.302 105 F C 0.230 175.952 175.800 -0.130 0.000 1.098 105 F CA -0.374 57.520 58.000 -0.176 0.000 1.318 105 F CB 0.160 39.008 39.000 -0.254 0.000 1.035 105 F HN -0.165 nan 8.300 nan 0.000 0.551 106 N N 0.755 119.446 118.700 -0.015 0.000 2.721 106 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 106 N C 0.419 175.972 175.510 0.072 0.000 1.072 106 N CA 0.872 53.934 53.050 0.019 0.000 0.710 106 N CB -1.222 37.288 38.487 0.038 0.000 0.993 106 N HN 0.511 nan 8.380 nan 0.000 0.547 107 G N -1.028 107.772 108.800 -0.000 0.000 2.702 107 G HA2 0.589 4.548 3.960 -0.001 0.000 0.254 107 G HA3 0.589 4.548 3.960 -0.001 0.000 0.254 107 G C -0.734 174.264 174.900 0.164 0.000 1.380 107 G CA 0.089 45.276 45.100 0.145 0.000 1.042 107 G HN 0.189 nan 8.290 nan 0.000 0.557 108 D N -2.728 117.884 120.400 0.354 0.000 2.622 108 D HA 0.486 5.125 4.640 -0.001 0.000 0.255 108 D C -1.223 175.189 176.300 0.186 0.000 1.246 108 D CA -0.265 53.835 54.000 0.168 0.000 0.795 108 D CB 2.185 42.991 40.800 0.011 0.000 1.369 108 D HN 0.270 nan 8.370 nan 0.000 0.425 109 V N 2.072 121.998 119.914 0.020 0.000 2.555 109 V HA 0.490 4.609 4.120 -0.001 0.000 0.302 109 V C -0.428 175.567 176.094 -0.164 0.000 1.038 109 V CA -0.665 61.624 62.300 -0.017 0.000 0.887 109 V CB 1.671 33.495 31.823 0.001 0.000 0.991 109 V HN 0.440 nan 8.190 nan 0.000 0.434 110 Q N 3.945 123.627 119.800 -0.198 0.000 2.312 110 Q HA 0.570 4.910 4.340 -0.001 0.000 0.263 110 Q C -1.070 174.734 176.000 -0.326 0.000 0.995 110 Q CA -0.859 54.776 55.803 -0.280 0.000 0.853 110 Q CB 2.649 31.223 28.738 -0.274 0.000 1.300 110 Q HN 0.488 nan 8.270 nan 0.000 0.448 111 I N 2.235 122.514 120.570 -0.484 0.000 2.416 111 I HA 0.085 4.254 4.170 -0.001 0.000 0.288 111 I C 0.469 176.233 176.117 -0.588 0.000 1.051 111 I CA -0.036 60.856 61.300 -0.678 0.000 1.375 111 I CB 0.728 37.973 38.000 -1.259 0.000 1.407 111 I HN 0.555 nan 8.210 nan 0.000 0.516 112 E N 7.019 126.947 120.200 -0.453 0.000 2.105 112 E HA 0.209 4.558 4.350 -0.001 0.000 0.285 112 E C -0.192 176.178 176.600 -0.384 0.000 1.055 112 E CA -0.451 55.763 56.400 -0.310 0.000 0.843 112 E CB 0.943 30.535 29.700 -0.180 0.000 1.067 112 E HN 0.419 nan 8.360 nan 0.000 0.398 113 L N 3.864 124.842 121.223 -0.408 0.000 2.727 113 L HA 0.149 4.488 4.340 -0.001 0.000 0.237 113 L C 0.310 177.049 176.870 -0.218 0.000 1.370 113 L CA -0.001 54.555 54.840 -0.474 0.000 1.248 113 L CB -0.353 41.299 42.059 -0.679 0.000 1.556 113 L HN 0.102 nan 8.230 nan 0.000 0.420 114 T N 0.781 115.224 114.554 -0.184 0.000 2.767 114 T HA 0.651 5.000 4.350 -0.001 0.000 0.284 114 T C 0.650 175.290 174.700 -0.099 0.000 0.973 114 T CA 0.213 62.194 62.100 -0.199 0.000 0.996 114 T CB 1.743 70.393 68.868 -0.363 0.000 0.927 114 T HN 0.734 nan 8.240 nan 0.000 0.456 115 G N 0.900 109.665 108.800 -0.058 0.000 2.660 115 G HA2 0.161 4.120 3.960 -0.001 0.000 0.215 115 G HA3 0.161 4.120 3.960 -0.001 0.000 0.215 115 G C -0.305 174.665 174.900 0.116 0.000 1.345 115 G CA -0.417 44.681 45.100 -0.003 0.000 0.877 115 G HN 1.140 nan 8.290 nan 0.000 0.549 116 Y N -0.036 120.316 120.300 0.087 0.000 2.301 116 Y HA 0.696 5.245 4.550 -0.001 0.000 0.325 116 Y C 0.900 176.928 175.900 0.214 0.000 1.203 116 Y CA 0.275 58.405 58.100 0.050 0.000 1.255 116 Y CB 0.811 39.257 38.460 -0.023 0.000 1.232 116 Y HN 1.689 nan 8.280 nan 0.000 0.501 117 W N 1.707 122.966 121.300 -0.068 0.000 2.982 117 W HA 0.536 5.195 4.660 -0.002 0.000 0.344 117 W C -1.006 175.405 176.519 -0.180 0.000 1.215 117 W CA -0.399 56.908 57.345 -0.063 0.000 1.182 117 W CB 0.878 30.374 29.460 0.060 0.000 1.437 117 W HN 1.218 nan 8.180 nan 0.000 0.570 118 T N -3.001 111.526 114.554 -0.044 0.000 2.930 118 T HA 0.432 4.782 4.350 -0.001 0.000 0.290 118 T C -0.154 174.457 174.700 -0.149 0.000 1.052 118 T CA -0.423 61.534 62.100 -0.239 0.000 1.017 118 T CB 2.234 71.052 68.868 -0.082 0.000 1.137 118 T HN 0.526 nan 8.240 nan 0.000 0.511 119 W N 0.024 121.336 121.300 0.019 0.000 2.436 119 W HA 0.143 4.802 4.660 -0.002 0.000 0.284 119 W C 2.966 179.492 176.519 0.011 0.000 1.225 119 W CA 1.054 58.455 57.345 0.093 0.000 1.271 119 W CB -0.521 28.977 29.460 0.063 0.000 1.114 119 W HN 1.022 nan 8.180 nan 0.000 0.559 120 E N 0.766 121.055 120.200 0.148 0.000 2.077 120 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 120 E C 1.591 178.122 176.600 -0.116 0.000 0.989 120 E CA 1.790 58.210 56.400 0.034 0.000 0.800 120 E CB -0.935 28.776 29.700 0.018 0.000 0.746 120 E HN 0.557 nan 8.360 nan 0.000 0.452 121 Q N -0.559 119.096 119.800 -0.240 0.000 2.061 121 Q HA -0.049 4.291 4.340 -0.001 0.000 0.204 121 Q C 2.661 177.957 176.000 -1.174 0.000 0.984 121 Q CA 1.594 57.030 55.803 -0.612 0.000 0.846 121 Q CB -0.292 28.123 28.738 -0.539 0.000 0.902 121 Q HN 0.608 nan 8.270 nan 0.000 0.421 122 A N 0.531 122.844 122.820 -0.845 0.000 1.940 122 A HA -0.302 4.017 4.320 -0.001 0.000 0.219 122 A C 2.010 179.615 177.584 0.035 0.000 1.176 122 A CA 1.852 53.630 52.037 -0.433 0.000 0.631 122 A CB -0.557 18.598 19.000 0.258 0.000 0.814 122 A HN 0.300 nan 8.150 nan 0.000 0.446 123 Q N -0.344 119.462 119.800 0.010 0.000 2.119 123 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 123 Q C 2.147 178.152 176.000 0.007 0.000 0.972 123 Q CA 1.991 57.826 55.803 0.053 0.000 0.847 123 Q CB -0.382 28.384 28.738 0.047 0.000 0.903 123 Q HN 0.752 nan 8.270 nan 0.000 0.433 124 Q N -1.063 118.675 119.800 -0.103 0.000 2.030 124 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 124 Q C 1.720 177.763 176.000 0.072 0.000 0.986 124 Q CA 1.685 57.448 55.803 -0.066 0.000 0.843 124 Q CB -0.321 28.328 28.738 -0.149 0.000 0.904 124 Q HN 0.533 nan 8.270 nan 0.000 0.420 125 W N 0.795 122.176 121.300 0.136 0.000 2.318 125 W HA -0.184 4.475 4.660 -0.002 0.000 0.313 125 W C 2.118 178.744 176.519 0.179 0.000 1.221 125 W CA 0.674 58.114 57.345 0.159 0.000 1.266 125 W CB -0.944 28.619 29.460 0.171 0.000 1.150 125 W HN 0.198 nan 8.180 nan 0.000 0.496 126 R N 0.480 121.197 120.500 0.361 0.000 2.081 126 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 126 R C 1.532 177.868 176.300 0.059 0.000 1.131 126 R CA 1.597 57.748 56.100 0.085 0.000 0.960 126 R CB -1.198 29.033 30.300 -0.115 0.000 0.856 126 R HN 0.193 nan 8.270 nan 0.000 0.436 127 D N 0.305 120.745 120.400 0.067 0.000 2.178 127 D HA -0.078 4.561 4.640 -0.001 0.000 0.202 127 D C 1.584 177.918 176.300 0.057 0.000 0.974 127 D CA 1.322 55.347 54.000 0.042 0.000 0.841 127 D CB -0.120 40.700 40.800 0.034 0.000 0.953 127 D HN 0.198 nan 8.370 nan 0.000 0.478 128 A N -0.236 122.642 122.820 0.097 0.000 2.119 128 A HA 0.310 4.629 4.320 -0.001 0.000 0.217 128 A C 1.809 179.442 177.584 0.082 0.000 1.153 128 A CA 1.465 53.561 52.037 0.098 0.000 0.692 128 A CB -0.132 18.953 19.000 0.143 0.000 0.799 128 A HN 0.295 nan 8.150 nan 0.000 0.458 129 G N -1.416 107.434 108.800 0.084 0.000 2.148 129 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.203 129 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.203 129 G C -0.075 174.865 174.900 0.067 0.000 0.993 129 G CA -0.102 45.029 45.100 0.051 0.000 0.661 129 G HN 0.249 nan 8.290 nan 0.000 0.518 130 I N 1.702 122.353 120.570 0.134 0.000 2.598 130 I HA 0.339 4.508 4.170 -0.001 0.000 0.284 130 I C 1.637 177.881 176.117 0.211 0.000 1.140 130 I CA 1.167 62.561 61.300 0.157 0.000 1.420 130 I CB 0.767 38.895 38.000 0.213 0.000 1.387 130 I HN 0.169 nan 8.210 nan 0.000 0.553 131 G N 6.186 115.051 108.800 0.109 0.000 3.159 131 G HA2 0.120 4.079 3.960 -0.001 0.000 0.232 131 G HA3 0.120 4.079 3.960 -0.001 0.000 0.232 131 G C 0.486 175.458 174.900 0.121 0.000 1.116 131 G CA -0.029 45.121 45.100 0.083 0.000 0.767 131 G HN 0.594 nan 8.290 nan 0.000 0.547 132 Q N 0.041 119.870 119.800 0.049 0.000 2.331 132 Q HA 0.530 4.869 4.340 -0.001 0.000 0.272 132 Q C -1.316 174.522 176.000 -0.270 0.000 1.062 132 Q CA -0.797 54.926 55.803 -0.132 0.000 0.806 132 Q CB 3.391 31.934 28.738 -0.325 0.000 1.312 132 Q HN 0.137 nan 8.270 nan 0.000 0.431 133 V N -1.402 118.313 119.914 -0.332 0.000 2.962 133 V HA 0.733 4.852 4.120 -0.001 0.000 0.313 133 V C -0.718 175.209 176.094 -0.278 0.000 1.099 133 V CA -0.862 61.157 62.300 -0.468 0.000 0.971 133 V CB 2.042 33.428 31.823 -0.729 0.000 1.028 133 V HN 0.473 nan 8.190 nan 0.000 0.430 134 V N 3.605 123.357 119.914 -0.270 0.000 2.313 134 V HA 0.332 4.451 4.120 -0.001 0.000 0.278 134 V C -0.694 175.364 176.094 -0.058 0.000 1.017 134 V CA -0.388 61.829 62.300 -0.139 0.000 0.823 134 V CB 0.792 32.540 31.823 -0.124 0.000 1.010 134 V HN 0.894 nan 8.190 nan 0.000 0.443 135 Y N 4.874 125.142 120.300 -0.054 0.000 2.436 135 Y HA 0.396 4.946 4.550 -0.001 0.000 0.343 135 Y C 0.184 176.223 175.900 0.232 0.000 1.008 135 Y CA 0.074 58.231 58.100 0.094 0.000 1.241 135 Y CB 0.325 38.881 38.460 0.160 0.000 1.153 135 Y HN 0.734 nan 8.280 nan 0.000 0.521 136 H N 6.140 125.143 119.070 -0.111 0.000 2.823 136 H HA 0.352 4.907 4.556 -0.001 0.000 0.332 136 H C -0.750 174.507 175.328 -0.118 0.000 0.980 136 H CA -1.175 54.872 56.048 -0.001 0.000 1.286 136 H CB 0.692 30.412 29.762 -0.069 0.000 1.541 136 H HN 0.710 nan 8.280 nan 0.000 0.521 137 R N 4.368 124.973 120.500 0.175 0.000 2.248 137 R HA 0.126 4.465 4.340 -0.001 0.000 0.328 137 R C -0.378 175.930 176.300 0.013 0.000 1.067 137 R CA -0.270 55.726 56.100 -0.173 0.000 0.924 137 R CB 0.693 30.565 30.300 -0.714 0.000 1.013 137 R HN 0.552 nan 8.270 nan 0.000 0.454 138 S N 3.071 118.689 115.700 -0.137 0.000 2.558 138 S HA -0.066 4.403 4.470 -0.001 0.000 0.291 138 S C 1.371 175.928 174.600 -0.073 0.000 1.306 138 S CA -0.089 57.999 58.200 -0.186 0.000 1.056 138 S CB 0.852 63.941 63.200 -0.185 0.000 0.836 138 S HN 0.874 nan 8.310 nan 0.000 0.504 139 R N 2.729 123.209 120.500 -0.033 0.000 2.091 139 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 139 R C 1.070 177.357 176.300 -0.021 0.000 1.136 139 R CA 2.250 58.355 56.100 0.008 0.000 0.959 139 R CB -0.368 29.945 30.300 0.022 0.000 0.856 139 R HN 0.769 nan 8.270 nan 0.000 0.437 140 D N 0.219 120.592 120.400 -0.046 0.000 2.149 140 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 140 D C 1.802 178.073 176.300 -0.048 0.000 0.972 140 D CA 1.237 55.211 54.000 -0.043 0.000 0.835 140 D CB -0.194 40.578 40.800 -0.048 0.000 0.966 140 D HN 0.400 nan 8.370 nan 0.000 0.476 141 A N 1.370 124.149 122.820 -0.068 0.000 1.865 141 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 141 A C 2.181 179.724 177.584 -0.068 0.000 1.191 141 A CA 1.882 53.874 52.037 -0.074 0.000 0.623 141 A CB -0.876 18.062 19.000 -0.102 0.000 0.826 141 A HN 0.211 nan 8.150 nan 0.000 0.444 142 Q N -0.558 119.198 119.800 -0.072 0.000 2.096 142 Q HA -0.252 4.088 4.340 -0.001 0.000 0.208 142 Q C 2.183 178.171 176.000 -0.020 0.000 0.993 142 Q CA 2.160 57.933 55.803 -0.050 0.000 0.862 142 Q CB -0.383 28.343 28.738 -0.021 0.000 0.915 142 Q HN 0.624 nan 8.270 nan 0.000 0.416 143 A N 0.250 123.062 122.820 -0.014 0.000 2.019 143 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 143 A C 1.986 179.565 177.584 -0.009 0.000 1.164 143 A CA 1.492 53.526 52.037 -0.005 0.000 0.644 143 A CB -0.523 18.473 19.000 -0.006 0.000 0.805 143 A HN 0.512 nan 8.150 nan 0.000 0.449 144 A N -1.810 120.999 122.820 -0.018 0.000 2.302 144 A HA 0.445 4.764 4.320 -0.001 0.000 0.219 144 A C 1.570 179.145 177.584 -0.015 0.000 1.243 144 A CA 1.016 53.043 52.037 -0.017 0.000 0.856 144 A CB -0.932 18.055 19.000 -0.023 0.000 0.893 144 A HN 1.828 nan 8.150 nan 0.000 0.491 145 G N -1.533 107.259 108.800 -0.013 0.000 2.141 145 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.231 145 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.231 145 G C 0.147 175.036 174.900 -0.018 0.000 0.984 145 G CA 0.010 45.105 45.100 -0.008 0.000 0.660 145 G HN 0.707 nan 8.290 nan 0.000 0.525 146 V N 1.313 121.202 119.914 -0.041 0.000 2.479 146 V HA 0.551 4.670 4.120 -0.001 0.000 0.281 146 V C 1.004 177.048 176.094 -0.084 0.000 1.031 146 V CA 0.498 62.761 62.300 -0.063 0.000 1.038 146 V CB 0.949 32.716 31.823 -0.094 0.000 0.981 146 V HN 1.048 nan 8.190 nan 0.000 0.478 147 A N 5.319 128.113 122.820 -0.042 0.000 2.294 147 A HA 0.693 5.012 4.320 -0.001 0.000 0.330 147 A C -0.736 176.849 177.584 0.001 0.000 1.133 147 A CA -0.731 51.304 52.037 -0.004 0.000 0.836 147 A CB 0.535 19.575 19.000 0.066 0.000 1.190 147 A HN 0.812 nan 8.150 nan 0.000 0.492 148 W N 0.155 121.535 121.300 0.133 0.000 2.170 148 W HA 0.471 5.131 4.660 -0.000 0.000 0.336 148 W C 0.834 177.407 176.519 0.089 0.000 1.283 148 W CA 1.516 58.957 57.345 0.161 0.000 1.224 148 W CB 1.035 30.607 29.460 0.186 0.000 1.132 148 W HN 1.016 nan 8.180 nan 0.000 0.571 149 G N -0.593 108.431 108.800 0.374 0.000 2.554 149 G HA2 0.389 4.348 3.960 -0.001 0.000 0.306 149 G HA3 0.389 4.348 3.960 -0.001 0.000 0.306 149 G C 0.155 175.157 174.900 0.171 0.000 1.320 149 G CA 0.007 45.227 45.100 0.201 0.000 0.800 149 G HN 0.447 nan 8.290 nan 0.000 0.481 150 E N -0.849 119.418 120.200 0.112 0.000 2.110 150 E HA 0.089 4.438 4.350 -0.001 0.000 0.193 150 E C 2.626 179.299 176.600 0.122 0.000 0.988 150 E CA 2.432 58.885 56.400 0.089 0.000 0.804 150 E CB -0.680 29.057 29.700 0.062 0.000 0.745 150 E HN 1.536 nan 8.360 nan 0.000 0.458 151 A N 1.479 124.388 122.820 0.148 0.000 1.978 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 151 A C 2.039 179.769 177.584 0.244 0.000 1.170 151 A CA 1.812 53.955 52.037 0.177 0.000 0.636 151 A CB -0.293 18.807 19.000 0.167 0.000 0.810 151 A HN 0.495 nan 8.150 nan 0.000 0.448 152 D N 0.090 120.666 120.400 0.293 0.000 2.117 152 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 152 D C 1.907 178.286 176.300 0.132 0.000 0.982 152 D CA 0.974 55.171 54.000 0.328 0.000 0.828 152 D CB -0.278 40.910 40.800 0.646 0.000 0.967 152 D HN 0.323 nan 8.370 nan 0.000 0.464 153 I N 1.565 122.229 120.570 0.156 0.000 2.163 153 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 153 I C 2.377 178.561 176.117 0.111 0.000 1.085 153 I CA 1.237 62.606 61.300 0.114 0.000 1.347 153 I CB -1.579 36.459 38.000 0.063 0.000 1.044 153 I HN -0.022 nan 8.210 nan 0.000 0.408 154 T N 1.286 115.915 114.554 0.125 0.000 2.737 154 T HA -0.065 4.284 4.350 -0.001 0.000 0.265 154 T C 2.070 176.886 174.700 0.192 0.000 1.038 154 T CA 1.483 63.660 62.100 0.128 0.000 1.144 154 T CB -0.358 68.579 68.868 0.114 0.000 0.866 154 T HN 0.441 nan 8.240 nan 0.000 0.434 155 A N 1.077 124.064 122.820 0.279 0.000 1.933 155 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 155 A C 2.280 180.102 177.584 0.397 0.000 1.175 155 A CA 1.223 53.565 52.037 0.508 0.000 0.628 155 A CB -0.799 18.576 19.000 0.624 0.000 0.814 155 A HN 0.524 nan 8.150 nan 0.000 0.444 156 I N -0.791 119.833 120.570 0.090 0.000 2.252 156 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 156 I C 2.478 178.690 176.117 0.158 0.000 1.102 156 I CA 1.556 62.884 61.300 0.047 0.000 1.385 156 I CB -0.227 37.720 38.000 -0.087 0.000 1.064 156 I HN 0.258 nan 8.210 nan 0.000 0.414 157 K N 0.307 120.796 120.400 0.149 0.000 2.057 157 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 157 K C 2.287 178.976 176.600 0.148 0.000 1.049 157 K CA 1.277 57.644 56.287 0.134 0.000 0.931 157 K CB -0.170 32.391 32.500 0.101 0.000 0.714 157 K HN 0.168 nan 8.250 nan 0.000 0.440 158 R N 0.996 121.603 120.500 0.178 0.000 2.075 158 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 158 R C 2.148 178.635 176.300 0.312 0.000 1.126 158 R CA 1.017 57.201 56.100 0.139 0.000 0.963 158 R CB -0.166 30.102 30.300 -0.053 0.000 0.858 158 R HN 0.094 nan 8.270 nan 0.000 0.435 159 L N -0.029 121.495 121.223 0.502 0.000 2.017 159 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 159 L C 2.678 179.815 176.870 0.445 0.000 1.073 159 L CA 1.647 56.843 54.840 0.593 0.000 0.745 159 L CB -0.550 41.803 42.059 0.489 0.000 0.894 159 L HN 0.270 nan 8.230 nan 0.000 0.432 160 S N -0.333 115.534 115.700 0.278 0.000 2.370 160 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 160 S C 1.695 176.366 174.600 0.119 0.000 1.033 160 S CA 1.731 60.038 58.200 0.178 0.000 1.011 160 S CB -0.281 62.994 63.200 0.125 0.000 0.852 160 S HN 0.404 nan 8.310 nan 0.000 0.457 161 D N 1.049 121.516 120.400 0.111 0.000 2.178 161 D HA -0.041 4.598 4.640 -0.001 0.000 0.201 161 D C 1.763 178.080 176.300 0.029 0.000 0.980 161 D CA 0.981 55.014 54.000 0.055 0.000 0.842 161 D CB -0.329 40.495 40.800 0.040 0.000 0.948 161 D HN 0.513 nan 8.370 nan 0.000 0.472 162 M N -0.878 118.761 119.600 0.065 0.000 2.632 162 M HA 0.046 4.525 4.480 -0.001 0.000 0.256 162 M C 1.288 177.463 176.300 -0.208 0.000 1.080 162 M CA 1.044 56.329 55.300 -0.025 0.000 1.084 162 M CB 0.312 32.960 32.600 0.080 0.000 1.439 162 M HN 0.159 nan 8.290 nan 0.000 0.509 163 G N 0.104 108.813 108.800 -0.152 0.000 2.184 163 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.206 163 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.206 163 G C -0.046 174.729 174.900 -0.208 0.000 0.995 163 G CA -0.726 44.255 45.100 -0.197 0.000 0.651 163 G HN 0.386 nan 8.290 nan 0.000 0.511 164 F N 1.742 121.704 119.950 0.020 0.000 2.399 164 F HA 0.485 5.011 4.527 -0.002 0.000 0.342 164 F C 1.179 176.940 175.800 -0.066 0.000 1.106 164 F CA -0.427 57.561 58.000 -0.020 0.000 1.196 164 F CB 0.838 39.849 39.000 0.019 0.000 1.163 164 F HN -0.169 nan 8.300 nan 0.000 0.547 165 K N 2.371 122.800 120.400 0.049 0.000 2.339 165 K HA 0.380 4.699 4.320 -0.001 0.000 0.286 165 K C -0.911 175.675 176.600 -0.023 0.000 1.050 165 K CA -0.357 55.869 56.287 -0.102 0.000 0.956 165 K CB 0.988 33.199 32.500 -0.483 0.000 0.990 165 K HN 0.309 nan 8.250 nan 0.000 0.475 166 V N 2.972 122.885 119.914 -0.001 0.000 2.459 166 V HA 0.203 4.322 4.120 -0.001 0.000 0.295 166 V C 0.025 176.065 176.094 -0.091 0.000 1.029 166 V CA -0.809 61.475 62.300 -0.027 0.000 0.874 166 V CB 1.804 33.628 31.823 0.001 0.000 0.985 166 V HN 0.748 nan 8.190 nan 0.000 0.438 167 T N 4.241 118.729 114.554 -0.111 0.000 2.837 167 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 167 T C -0.291 174.306 174.700 -0.173 0.000 0.984 167 T CA -0.276 61.713 62.100 -0.186 0.000 1.049 167 T CB 1.611 70.397 68.868 -0.136 0.000 0.947 167 T HN 0.380 nan 8.240 nan 0.000 0.472 168 V N 2.703 122.443 119.914 -0.289 0.000 2.555 168 V HA 0.821 4.941 4.120 -0.001 0.000 0.302 168 V C 0.249 176.308 176.094 -0.058 0.000 1.038 168 V CA -0.462 61.726 62.300 -0.187 0.000 0.887 168 V CB 1.938 33.425 31.823 -0.561 0.000 0.991 168 V HN 1.004 nan 8.190 nan 0.000 0.434 169 T N 1.946 116.559 114.554 0.099 0.000 2.802 169 T HA 0.719 5.068 4.350 -0.001 0.000 0.311 169 T C -0.602 174.287 174.700 0.315 0.000 1.405 169 T CA 0.203 62.338 62.100 0.059 0.000 1.016 169 T CB 1.795 70.503 68.868 -0.267 0.000 1.352 169 T HN 1.733 nan 8.240 nan 0.000 0.498 170 G N 0.632 109.604 108.800 0.286 0.000 2.344 170 G HA2 0.448 4.407 3.960 -0.001 0.000 0.252 170 G HA3 0.448 4.407 3.960 -0.001 0.000 0.252 170 G C 0.784 175.916 174.900 0.387 0.000 1.415 170 G CA 0.505 45.812 45.100 0.346 0.000 1.224 170 G HN 1.954 nan 8.290 nan 0.000 0.616 171 G N -0.008 108.949 108.800 0.261 0.000 2.283 171 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.280 171 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.280 171 G C 0.719 175.811 174.900 0.320 0.000 1.029 171 G CA 0.565 45.808 45.100 0.239 0.000 0.840 171 G HN 1.470 nan 8.290 nan 0.000 0.505 172 L N -0.158 121.268 121.223 0.338 0.000 2.540 172 L HA 0.397 4.736 4.340 -0.001 0.000 0.276 172 L C 1.031 178.101 176.870 0.334 0.000 1.212 172 L CA 0.600 55.640 54.840 0.333 0.000 0.893 172 L CB 0.595 42.803 42.059 0.249 0.000 1.138 172 L HN 0.441 nan 8.230 nan 0.000 0.491 173 A N 2.676 125.657 122.820 0.268 0.000 2.350 173 A HA 0.469 4.788 4.320 -0.001 0.000 0.318 173 A C 0.450 178.013 177.584 -0.035 0.000 1.132 173 A CA -0.703 51.438 52.037 0.174 0.000 0.811 173 A CB 1.137 20.201 19.000 0.106 0.000 1.313 173 A HN 0.660 nan 8.150 nan 0.000 0.454 174 L N 0.277 121.302 121.223 -0.330 0.000 2.043 174 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 174 L C 2.004 178.715 176.870 -0.264 0.000 1.075 174 L CA 2.452 56.949 54.840 -0.571 0.000 0.752 174 L CB -0.671 41.067 42.059 -0.534 0.000 0.891 174 L HN 0.861 nan 8.230 nan 0.000 0.432 175 E N -0.350 119.767 120.200 -0.138 0.000 2.267 175 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 175 E C 1.723 178.294 176.600 -0.048 0.000 0.998 175 E CA 1.138 57.493 56.400 -0.074 0.000 0.830 175 E CB -0.326 29.356 29.700 -0.030 0.000 0.751 175 E HN 0.567 nan 8.360 nan 0.000 0.491 176 D N -0.326 120.061 120.400 -0.021 0.000 2.323 176 D HA -0.021 4.618 4.640 -0.001 0.000 0.209 176 D C 1.778 178.078 176.300 0.000 0.000 0.973 176 D CA 0.301 54.298 54.000 -0.004 0.000 0.874 176 D CB 0.070 40.904 40.800 0.057 0.000 0.930 176 D HN 0.240 nan 8.370 nan 0.000 0.521 177 L N 0.915 122.124 121.223 -0.023 0.000 2.079 177 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 177 L C -0.487 176.466 176.870 0.138 0.000 1.081 177 L CA 1.248 56.117 54.840 0.049 0.000 0.752 177 L CB -1.753 40.246 42.059 -0.101 0.000 0.896 177 L HN 0.020 nan 8.230 nan 0.000 0.433 178 P HA -0.165 nan 4.420 nan 0.000 0.222 178 P C 1.710 178.919 177.300 -0.150 0.000 1.147 178 P CA 0.739 63.785 63.100 -0.090 0.000 0.790 178 P CB 0.046 31.685 31.700 -0.102 0.000 0.780 179 L N -1.307 119.753 121.223 -0.272 0.000 2.129 179 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 179 L C 1.502 178.041 176.870 -0.551 0.000 1.087 179 L CA 1.944 56.474 54.840 -0.516 0.000 0.757 179 L CB -1.150 40.390 42.059 -0.865 0.000 0.896 179 L HN -0.075 nan 8.230 nan 0.000 0.434 180 F N -1.173 118.834 119.950 0.095 0.000 2.695 180 F HA 0.222 4.747 4.527 -0.002 0.000 0.303 180 F C 1.208 177.155 175.800 0.246 0.000 1.091 180 F CA -0.473 57.668 58.000 0.235 0.000 1.300 180 F CB -0.291 38.990 39.000 0.468 0.000 1.071 180 F HN -0.154 nan 8.300 nan 0.000 0.578 181 K N 0.815 121.227 120.400 0.020 0.000 2.527 181 K HA 0.205 4.524 4.320 -0.001 0.000 0.278 181 K C 1.311 177.809 176.600 -0.169 0.000 0.981 181 K CA 1.234 57.282 56.287 -0.398 0.000 1.009 181 K CB 0.219 32.474 32.500 -0.409 0.000 0.895 181 K HN 0.434 nan 8.250 nan 0.000 0.493 182 G N 3.166 111.826 108.800 -0.233 0.000 2.217 182 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 182 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 182 G C 0.062 175.040 174.900 0.131 0.000 0.990 182 G CA 0.206 45.281 45.100 -0.042 0.000 0.627 182 G HN 0.570 nan 8.290 nan 0.000 0.522 183 I N 2.283 123.032 120.570 0.298 0.000 2.377 183 I HA 0.363 4.532 4.170 -0.001 0.000 0.293 183 I C -1.889 174.477 176.117 0.414 0.000 0.987 183 I CA -2.595 58.894 61.300 0.315 0.000 1.185 183 I CB 2.157 40.335 38.000 0.296 0.000 1.341 183 I HN -0.153 nan 8.210 nan 0.000 0.455 184 P HA 0.123 nan 4.420 nan 0.000 0.231 184 P C -0.214 177.092 177.300 0.011 0.000 1.756 184 P CA -0.112 63.083 63.100 0.159 0.000 0.990 184 P CB -0.482 31.285 31.700 0.111 0.000 1.973 185 I N 1.527 122.037 120.570 -0.101 0.000 2.683 185 I HA -0.074 4.095 4.170 -0.001 0.000 0.286 185 I C 2.183 178.094 176.117 -0.344 0.000 1.175 185 I CA 0.328 61.427 61.300 -0.335 0.000 1.429 185 I CB -0.389 37.158 38.000 -0.755 0.000 1.371 185 I HN 0.399 nan 8.210 nan 0.000 0.569 186 H N 5.973 124.833 119.070 -0.350 0.000 2.372 186 H HA 0.162 4.717 4.556 -0.002 0.000 0.301 186 H C -0.402 174.757 175.328 -0.282 0.000 1.065 186 H CA 0.758 56.656 56.048 -0.251 0.000 1.364 186 H CB 0.934 30.596 29.762 -0.168 0.000 1.406 186 H HN 0.348 nan 8.280 nan 0.000 0.521 187 V N 0.970 120.608 119.914 -0.460 0.000 2.817 187 V HA 0.197 4.317 4.120 -0.001 0.000 0.303 187 V C -1.322 174.455 176.094 -0.528 0.000 1.151 187 V CA -0.680 61.351 62.300 -0.449 0.000 0.929 187 V CB 2.051 33.674 31.823 -0.333 0.000 1.030 187 V HN 0.136 nan 8.190 nan 0.000 0.427 188 F N 4.030 123.827 119.950 -0.254 0.000 2.421 188 F HA 0.650 5.176 4.527 -0.001 0.000 0.337 188 F C 0.278 175.944 175.800 -0.223 0.000 1.105 188 F CA -0.551 57.306 58.000 -0.239 0.000 1.049 188 F CB 1.577 40.458 39.000 -0.199 0.000 1.139 188 F HN 0.240 nan 8.300 nan 0.000 0.479 189 I N 3.023 123.583 120.570 -0.017 0.000 2.392 189 I HA 0.621 4.790 4.170 -0.001 0.000 0.295 189 I C -0.366 175.665 176.117 -0.144 0.000 0.985 189 I CA -0.682 60.556 61.300 -0.103 0.000 1.221 189 I CB 1.607 39.539 38.000 -0.112 0.000 1.366 189 I HN 0.618 nan 8.210 nan 0.000 0.467 190 A N 4.057 126.729 122.820 -0.246 0.000 2.343 190 A HA 0.757 5.076 4.320 -0.001 0.000 0.308 190 A C 0.230 177.709 177.584 -0.175 0.000 1.092 190 A CA -0.294 51.581 52.037 -0.271 0.000 0.751 190 A CB 1.382 19.993 19.000 -0.649 0.000 1.203 190 A HN 0.866 nan 8.150 nan 0.000 0.452 191 G N 0.881 109.629 108.800 -0.087 0.000 2.571 191 G HA2 0.110 4.069 3.960 -0.001 0.000 0.225 191 G HA3 0.110 4.069 3.960 -0.001 0.000 0.225 191 G C 1.211 176.095 174.900 -0.027 0.000 1.731 191 G CA 0.155 45.223 45.100 -0.053 0.000 0.858 191 G HN 0.682 nan 8.290 nan 0.000 0.611 192 R N 0.982 121.488 120.500 0.009 0.000 2.096 192 R HA -0.130 4.209 4.340 -0.001 0.000 0.240 192 R C 3.022 179.348 176.300 0.043 0.000 1.139 192 R CA 2.013 58.130 56.100 0.028 0.000 0.952 192 R CB -0.469 29.860 30.300 0.047 0.000 0.854 192 R HN 0.487 nan 8.270 nan 0.000 0.436 193 S N 0.196 115.938 115.700 0.069 0.000 2.419 193 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 193 S C 1.882 176.557 174.600 0.124 0.000 1.019 193 S CA 1.164 59.447 58.200 0.139 0.000 0.982 193 S CB -0.289 63.081 63.200 0.283 0.000 0.789 193 S HN 0.287 nan 8.310 nan 0.000 0.490 194 I N 0.544 121.127 120.570 0.021 0.000 2.512 194 I HA 0.091 4.260 4.170 -0.001 0.000 0.247 194 I C 3.003 179.125 176.117 0.008 0.000 1.094 194 I CA 0.293 61.597 61.300 0.006 0.000 1.427 194 I CB -0.182 37.769 38.000 -0.082 0.000 1.149 194 I HN 0.157 nan 8.210 nan 0.000 0.438 195 R N 0.866 121.362 120.500 -0.007 0.000 2.120 195 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 195 R C 0.860 177.166 176.300 0.010 0.000 1.123 195 R CA 1.257 57.355 56.100 -0.004 0.000 0.975 195 R CB -0.188 30.105 30.300 -0.011 0.000 0.866 195 R HN 0.357 nan 8.270 nan 0.000 0.446 196 D N -0.133 120.279 120.400 0.020 0.000 2.369 196 D HA 0.129 4.768 4.640 -0.001 0.000 0.211 196 D C 0.087 176.406 176.300 0.031 0.000 1.077 196 D CA 0.061 54.075 54.000 0.024 0.000 0.842 196 D CB 0.369 41.184 40.800 0.026 0.000 0.947 196 D HN 0.123 nan 8.370 nan 0.000 0.509 197 A N 0.691 123.534 122.820 0.038 0.000 2.425 197 A HA 0.442 4.761 4.320 -0.001 0.000 0.242 197 A C 1.700 179.303 177.584 0.031 0.000 1.077 197 A CA 0.350 52.413 52.037 0.042 0.000 0.781 197 A CB 0.584 19.618 19.000 0.057 0.000 1.020 197 A HN 0.135 nan 8.150 nan 0.000 0.494 198 A N 1.352 124.189 122.820 0.028 0.000 1.917 198 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 198 A C 1.525 179.122 177.584 0.022 0.000 1.182 198 A CA 2.197 54.248 52.037 0.023 0.000 0.633 198 A CB -0.364 18.648 19.000 0.020 0.000 0.819 198 A HN 1.341 nan 8.150 nan 0.000 0.448 199 S N -1.122 114.594 115.700 0.026 0.000 2.653 199 S HA 0.512 4.981 4.470 -0.001 0.000 0.272 199 S C -2.092 172.526 174.600 0.031 0.000 1.221 199 S CA -1.471 56.745 58.200 0.025 0.000 1.149 199 S CB 1.131 64.345 63.200 0.023 0.000 1.029 199 S HN 0.040 nan 8.310 nan 0.000 0.481 200 P HA -0.138 nan 4.420 nan 0.000 0.216 200 P C 1.547 178.863 177.300 0.026 0.000 1.153 200 P CA 0.873 63.988 63.100 0.025 0.000 0.858 200 P CB 0.135 31.842 31.700 0.012 0.000 0.789 201 V N -0.083 119.843 119.914 0.021 0.000 2.255 201 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 201 V C 2.498 178.612 176.094 0.032 0.000 1.051 201 V CA 2.166 64.478 62.300 0.019 0.000 1.018 201 V CB -1.134 30.699 31.823 0.016 0.000 0.641 201 V HN 0.103 nan 8.190 nan 0.000 0.445 202 E N 0.177 120.397 120.200 0.034 0.000 2.150 202 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 202 E C 2.124 178.761 176.600 0.062 0.000 0.985 202 E CA 1.329 57.752 56.400 0.039 0.000 0.814 202 E CB -0.470 29.247 29.700 0.028 0.000 0.752 202 E HN 0.532 nan 8.360 nan 0.000 0.466 203 A N 0.731 123.599 122.820 0.080 0.000 1.877 203 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 203 A C 2.436 180.165 177.584 0.242 0.000 1.186 203 A CA 2.112 54.237 52.037 0.146 0.000 0.620 203 A CB -1.044 18.047 19.000 0.151 0.000 0.822 203 A HN 0.347 nan 8.150 nan 0.000 0.443 204 A N -0.268 122.636 122.820 0.141 0.000 1.908 204 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 204 A C 2.246 179.913 177.584 0.139 0.000 1.181 204 A CA 1.665 53.769 52.037 0.111 0.000 0.627 204 A CB -0.491 18.519 19.000 0.016 0.000 0.818 204 A HN 0.553 nan 8.150 nan 0.000 0.445 205 R N -0.733 119.822 120.500 0.093 0.000 2.096 205 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 205 R C 2.475 178.822 176.300 0.078 0.000 1.127 205 R CA 1.605 57.747 56.100 0.071 0.000 0.968 205 R CB -0.287 30.040 30.300 0.044 0.000 0.861 205 R HN 0.699 nan 8.270 nan 0.000 0.440 206 Q N -0.497 119.351 119.800 0.080 0.000 2.079 206 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 206 Q C 1.804 177.807 176.000 0.005 0.000 0.974 206 Q CA 1.467 57.280 55.803 0.018 0.000 0.840 206 Q CB -0.111 28.609 28.738 -0.031 0.000 0.898 206 Q HN 0.262 nan 8.270 nan 0.000 0.430 207 F N 1.337 121.278 119.950 -0.016 0.000 2.095 207 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 207 F C 2.344 178.140 175.800 -0.007 0.000 1.104 207 F CA 1.252 59.235 58.000 -0.029 0.000 1.232 207 F CB -0.047 38.927 39.000 -0.044 0.000 0.987 207 F HN -0.075 nan 8.300 nan 0.000 0.475 208 K N 0.219 120.737 120.400 0.196 0.000 2.103 208 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 208 K C 2.114 178.773 176.600 0.099 0.000 1.048 208 K CA 1.343 57.703 56.287 0.122 0.000 0.930 208 K CB -0.435 32.115 32.500 0.083 0.000 0.716 208 K HN 0.322 nan 8.250 nan 0.000 0.444 209 R N 0.169 120.712 120.500 0.072 0.000 2.075 209 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 209 R C 2.595 178.929 176.300 0.056 0.000 1.126 209 R CA 1.354 57.485 56.100 0.053 0.000 0.963 209 R CB -0.346 29.971 30.300 0.027 0.000 0.858 209 R HN 0.101 nan 8.270 nan 0.000 0.435 210 S N 0.810 116.532 115.700 0.037 0.000 2.368 210 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 210 S C 1.964 176.648 174.600 0.140 0.000 1.029 210 S CA 0.856 59.075 58.200 0.032 0.000 0.988 210 S CB -0.097 63.069 63.200 -0.056 0.000 0.838 210 S HN 0.186 nan 8.310 nan 0.000 0.462 211 I N 1.647 122.333 120.570 0.194 0.000 2.163 211 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 211 I C 2.762 179.097 176.117 0.362 0.000 1.085 211 I CA 1.338 62.855 61.300 0.362 0.000 1.347 211 I CB -0.466 37.677 38.000 0.237 0.000 1.044 211 I HN 0.396 nan 8.210 nan 0.000 0.408 212 A N -0.232 122.713 122.820 0.210 0.000 2.015 212 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 212 A C 2.164 179.838 177.584 0.150 0.000 1.163 212 A CA 1.744 53.884 52.037 0.172 0.000 0.646 212 A CB -0.403 18.663 19.000 0.110 0.000 0.806 212 A HN 0.374 nan 8.150 nan 0.000 0.448 213 E N 0.045 120.316 120.200 0.117 0.000 2.076 213 E HA -0.009 4.340 4.350 -0.001 0.000 0.190 213 E C 1.811 178.433 176.600 0.037 0.000 0.979 213 E CA 0.947 57.384 56.400 0.062 0.000 0.807 213 E CB -0.299 29.420 29.700 0.031 0.000 0.761 213 E HN 0.575 nan 8.360 nan 0.000 0.454 214 L N -1.011 120.246 121.223 0.056 0.000 2.156 214 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 214 L C 1.703 178.377 176.870 -0.327 0.000 1.095 214 L CA 0.592 55.331 54.840 -0.167 0.000 0.770 214 L CB -0.149 41.734 42.059 -0.292 0.000 0.914 214 L HN 0.278 nan 8.230 nan 0.000 0.439 215 W N -0.006 121.334 121.300 0.067 0.000 3.127 215 W HA 0.305 4.965 4.660 -0.000 0.000 0.344 215 W C 1.031 177.582 176.519 0.052 0.000 1.151 215 W CA -0.109 57.278 57.345 0.071 0.000 1.765 215 W CB 0.060 29.577 29.460 0.096 0.000 1.085 215 W HN -0.012 nan 8.180 nan 0.000 0.596 216 G N 0.000 108.910 108.800 0.183 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 45.170 45.100 0.117 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925