REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q6r_1_A 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 AELW 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 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 L N 2.581 123.833 121.223 0.047 0.000 2.452 3 L HA 0.387 4.727 4.340 0.000 0.000 0.267 3 L C -2.216 174.596 176.870 -0.097 0.000 1.188 3 L CA -1.379 53.470 54.840 0.015 0.000 0.821 3 L CB 0.197 42.288 42.059 0.054 0.000 1.102 3 L HN 0.381 nan 8.230 nan 0.000 0.470 4 P HA 0.037 nan 4.420 nan 0.000 0.264 4 P C -0.461 176.742 177.300 -0.161 0.000 1.183 4 P CA 0.487 63.395 63.100 -0.320 0.000 0.763 4 P CB 0.439 31.818 31.700 -0.536 0.000 0.807 5 M N 2.273 121.764 119.600 -0.183 0.000 2.283 5 M HA 0.304 4.784 4.480 0.000 0.000 0.314 5 M C 0.029 176.269 176.300 -0.099 0.000 1.153 5 M CA -0.613 54.606 55.300 -0.134 0.000 1.084 5 M CB 0.510 33.002 32.600 -0.179 0.000 1.468 5 M HN 0.167 nan 8.290 nan 0.000 0.474 6 L N 1.943 123.113 121.223 -0.089 0.000 2.313 6 L HA 0.404 4.744 4.340 0.000 0.000 0.283 6 L C -0.858 175.926 176.870 -0.143 0.000 1.013 6 L CA 0.029 54.808 54.840 -0.101 0.000 0.816 6 L CB 1.549 43.556 42.059 -0.086 0.000 1.236 6 L HN 0.674 nan 8.230 nan 0.000 0.419 7 Q N 3.453 123.158 119.800 -0.158 0.000 2.337 7 Q HA 0.622 4.962 4.340 0.000 0.000 0.266 7 Q C -1.834 174.060 176.000 -0.177 0.000 1.023 7 Q CA -0.679 55.030 55.803 -0.157 0.000 0.829 7 Q CB 2.352 31.018 28.738 -0.120 0.000 1.306 7 Q HN 0.622 nan 8.270 nan 0.000 0.449 8 V N 2.951 122.765 119.914 -0.167 0.000 2.483 8 V HA 0.816 4.937 4.120 0.000 0.000 0.295 8 V C -0.937 175.082 176.094 -0.125 0.000 1.035 8 V CA -0.335 61.871 62.300 -0.157 0.000 0.896 8 V CB 1.376 33.109 31.823 -0.150 0.000 0.986 8 V HN 0.897 nan 8.190 nan 0.000 0.447 9 A N 7.352 130.108 122.820 -0.107 0.000 2.252 9 A HA 0.670 4.990 4.320 0.000 0.000 0.309 9 A C -0.383 177.160 177.584 -0.067 0.000 1.285 9 A CA -0.527 51.462 52.037 -0.080 0.000 0.900 9 A CB 0.226 19.186 19.000 -0.068 0.000 1.157 9 A HN 0.897 nan 8.150 nan 0.000 0.536 10 L N 3.291 124.476 121.223 -0.064 0.000 2.358 10 L HA 0.216 4.557 4.340 0.000 0.000 0.274 10 L C -0.480 176.360 176.870 -0.050 0.000 1.136 10 L CA -0.305 54.501 54.840 -0.056 0.000 0.970 10 L CB 0.137 42.161 42.059 -0.058 0.000 1.314 10 L HN 0.555 nan 8.230 nan 0.000 0.427 11 D N 2.501 122.877 120.400 -0.040 0.000 2.741 11 D HA 0.197 4.838 4.640 0.000 0.000 0.233 11 D C -0.109 176.171 176.300 -0.034 0.000 1.160 11 D CA 0.175 54.156 54.000 -0.032 0.000 1.003 11 D CB 0.326 41.116 40.800 -0.016 0.000 1.064 11 D HN 0.455 nan 8.370 nan 0.000 0.503 12 N N 0.259 118.930 118.700 -0.048 0.000 2.362 12 N HA 0.187 4.928 4.740 0.000 0.000 0.299 12 N C 0.916 176.391 175.510 -0.058 0.000 1.170 12 N CA -0.483 52.535 53.050 -0.054 0.000 0.825 12 N CB 2.024 40.467 38.487 -0.074 0.000 1.299 12 N HN 0.091 nan 8.380 nan 0.000 0.502 13 Q N -0.366 119.401 119.800 -0.055 0.000 2.402 13 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 13 Q C 0.199 176.159 176.000 -0.067 0.000 0.919 13 Q CA 0.687 56.458 55.803 -0.053 0.000 0.923 13 Q CB 0.450 29.164 28.738 -0.039 0.000 1.048 13 Q HN 0.695 nan 8.270 nan 0.000 0.515 14 T N -3.833 110.668 114.554 -0.087 0.000 2.896 14 T HA 0.338 4.688 4.350 0.000 0.000 0.297 14 T C 0.827 175.414 174.700 -0.189 0.000 1.108 14 T CA -0.833 61.201 62.100 -0.110 0.000 1.004 14 T CB 1.348 70.166 68.868 -0.083 0.000 1.159 14 T HN -0.249 nan 8.240 nan 0.000 0.499 15 M N 1.822 121.273 119.600 -0.249 0.000 2.117 15 M HA -0.049 4.431 4.480 0.000 0.000 0.262 15 M C 2.058 177.937 176.300 -0.701 0.000 1.065 15 M CA 1.807 56.786 55.300 -0.535 0.000 1.114 15 M CB -1.457 30.851 32.600 -0.487 0.000 1.361 15 M HN 0.917 nan 8.290 nan 0.000 0.408 16 D N -0.952 119.264 120.400 -0.306 0.000 2.178 16 D HA -0.141 4.499 4.640 0.000 0.000 0.201 16 D C 1.979 178.229 176.300 -0.083 0.000 0.980 16 D CA 1.722 55.655 54.000 -0.111 0.000 0.842 16 D CB -0.584 40.223 40.800 0.012 0.000 0.948 16 D HN 0.336 nan 8.370 nan 0.000 0.472 17 S N 0.484 116.117 115.700 -0.111 0.000 2.368 17 S HA -0.035 4.435 4.470 0.000 0.000 0.224 17 S C 2.223 176.777 174.600 -0.077 0.000 1.029 17 S CA 1.461 59.621 58.200 -0.068 0.000 0.988 17 S CB -0.418 62.745 63.200 -0.062 0.000 0.838 17 S HN 0.422 nan 8.310 nan 0.000 0.462 18 A N 0.480 123.199 122.820 -0.168 0.000 1.908 18 A HA -0.046 4.275 4.320 0.000 0.000 0.218 18 A C 1.940 179.525 177.584 0.000 0.000 1.181 18 A CA 1.708 53.665 52.037 -0.132 0.000 0.627 18 A CB -1.170 17.697 19.000 -0.222 0.000 0.818 18 A HN 0.686 nan 8.150 nan 0.000 0.445 19 Y N 0.451 120.768 120.300 0.028 0.000 2.403 19 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 19 Y C 2.227 178.146 175.900 0.032 0.000 1.143 19 Y CA 0.754 58.882 58.100 0.048 0.000 1.257 19 Y CB -0.882 37.608 38.460 0.050 0.000 0.984 19 Y HN 0.489 nan 8.280 nan 0.000 0.550 20 E N -0.769 119.522 120.200 0.151 0.000 2.160 20 E HA -0.164 4.187 4.350 0.000 0.000 0.195 20 E C 1.849 178.487 176.600 0.063 0.000 0.991 20 E CA 1.746 58.198 56.400 0.087 0.000 0.810 20 E CB -0.107 29.622 29.700 0.048 0.000 0.742 20 E HN 0.398 nan 8.360 nan 0.000 0.466 21 T N -0.198 114.387 114.554 0.053 0.000 2.866 21 T HA -0.102 4.248 4.350 0.000 0.000 0.250 21 T C 2.203 176.913 174.700 0.016 0.000 1.033 21 T CA 1.569 63.682 62.100 0.021 0.000 1.145 21 T CB -0.309 68.556 68.868 -0.004 0.000 0.866 21 T HN 0.369 nan 8.240 nan 0.000 0.434 22 T N 2.418 117.002 114.554 0.049 0.000 2.833 22 T HA -0.179 4.171 4.350 0.000 0.000 0.269 22 T C 1.985 176.696 174.700 0.019 0.000 1.054 22 T CA 1.178 63.267 62.100 -0.018 0.000 1.135 22 T CB -0.487 68.399 68.868 0.030 0.000 0.869 22 T HN 0.554 nan 8.240 nan 0.000 0.466 23 R N 1.182 121.741 120.500 0.098 0.000 2.193 23 R HA 0.105 4.445 4.340 0.000 0.000 0.229 23 R C 2.149 178.475 176.300 0.043 0.000 1.110 23 R CA 1.121 57.272 56.100 0.085 0.000 0.988 23 R CB -0.740 29.608 30.300 0.080 0.000 0.871 23 R HN 0.409 nan 8.270 nan 0.000 0.458 24 L N 0.530 121.767 121.223 0.023 0.000 2.221 24 L HA 0.116 4.457 4.340 0.000 0.000 0.202 24 L C 1.590 178.452 176.870 -0.012 0.000 1.074 24 L CA 0.415 55.261 54.840 0.009 0.000 0.795 24 L CB 0.002 42.067 42.059 0.010 0.000 0.960 24 L HN 0.262 nan 8.230 nan 0.000 0.458 25 I N -4.205 116.339 120.570 -0.043 0.000 4.147 25 I HA 0.397 4.567 4.170 0.000 0.000 0.329 25 I C 1.863 177.902 176.117 -0.130 0.000 1.424 25 I CA -0.160 61.099 61.300 -0.067 0.000 1.127 25 I CB -0.530 37.435 38.000 -0.059 0.000 1.128 25 I HN -0.101 nan 8.210 nan 0.000 0.417 26 A N 0.856 123.557 122.820 -0.198 0.000 1.978 26 A HA -0.086 4.234 4.320 0.000 0.000 0.220 26 A C 1.998 179.451 177.584 -0.218 0.000 1.170 26 A CA 1.683 53.493 52.037 -0.379 0.000 0.636 26 A CB -0.426 18.091 19.000 -0.804 0.000 0.810 26 A HN 0.408 nan 8.150 nan 0.000 0.448 27 E N -0.131 120.019 120.200 -0.084 0.000 2.489 27 E HA 0.002 4.352 4.350 0.000 0.000 0.193 27 E C 0.896 177.481 176.600 -0.025 0.000 1.057 27 E CA 0.259 56.654 56.400 -0.008 0.000 0.866 27 E CB 0.084 29.816 29.700 0.052 0.000 0.916 27 E HN 0.610 nan 8.360 nan 0.000 0.500 28 E N 0.153 120.322 120.200 -0.052 0.000 2.481 28 E HA 0.061 4.411 4.350 0.000 0.000 0.198 28 E C 0.893 177.460 176.600 -0.055 0.000 1.027 28 E CA -0.008 56.371 56.400 -0.036 0.000 0.900 28 E CB 0.828 30.513 29.700 -0.024 0.000 0.993 28 E HN 0.081 nan 8.360 nan 0.000 0.482 29 V N -2.513 117.343 119.914 -0.096 0.000 3.141 29 V HA 0.429 4.549 4.120 0.000 0.000 0.312 29 V C 0.262 176.274 176.094 -0.136 0.000 1.157 29 V CA -0.830 61.399 62.300 -0.118 0.000 1.041 29 V CB 2.300 34.032 31.823 -0.153 0.000 1.071 29 V HN -0.272 nan 8.190 nan 0.000 0.441 30 D N 0.564 120.878 120.400 -0.143 0.000 2.324 30 D HA 0.307 4.947 4.640 0.000 0.000 0.212 30 D C 0.287 176.453 176.300 -0.223 0.000 0.984 30 D CA 1.208 55.112 54.000 -0.161 0.000 0.885 30 D CB 1.001 41.721 40.800 -0.134 0.000 0.996 30 D HN 0.542 nan 8.370 nan 0.000 0.505 31 I N 1.335 121.768 120.570 -0.229 0.000 2.499 31 I HA 0.286 4.456 4.170 0.000 0.000 0.288 31 I C -0.629 175.351 176.117 -0.227 0.000 1.048 31 I CA -0.593 60.544 61.300 -0.273 0.000 1.062 31 I CB 2.860 40.695 38.000 -0.274 0.000 1.238 31 I HN -0.325 nan 8.210 nan 0.000 0.426 32 I N 5.500 125.933 120.570 -0.228 0.000 2.330 32 I HA 0.270 4.441 4.170 0.000 0.000 0.289 32 I C 0.103 176.137 176.117 -0.140 0.000 1.001 32 I CA -0.355 60.835 61.300 -0.183 0.000 1.193 32 I CB 1.306 39.192 38.000 -0.190 0.000 1.345 32 I HN 0.628 nan 8.210 nan 0.000 0.461 33 E N 6.836 126.969 120.200 -0.112 0.000 2.174 33 E HA 0.320 4.670 4.350 0.000 0.000 0.282 33 E C -1.196 175.363 176.600 -0.069 0.000 0.992 33 E CA -0.693 55.657 56.400 -0.083 0.000 0.803 33 E CB 1.577 31.235 29.700 -0.069 0.000 1.090 33 E HN 0.364 nan 8.360 nan 0.000 0.396 34 V N 5.025 124.902 119.914 -0.062 0.000 2.387 34 V HA 0.231 4.351 4.120 0.000 0.000 0.260 34 V C 1.036 177.097 176.094 -0.055 0.000 1.054 34 V CA -0.023 62.243 62.300 -0.056 0.000 0.967 34 V CB 0.423 32.211 31.823 -0.058 0.000 1.036 34 V HN 0.764 nan 8.190 nan 0.000 0.481 35 G N 3.679 112.449 108.800 -0.050 0.000 2.636 35 G HA2 0.227 4.187 3.960 0.000 0.000 0.246 35 G HA3 0.227 4.187 3.960 0.000 0.000 0.246 35 G C 1.059 175.935 174.900 -0.040 0.000 1.216 35 G CA 0.173 45.249 45.100 -0.040 0.000 0.854 35 G HN 0.652 nan 8.290 nan 0.000 0.572 36 T N 1.424 115.960 114.554 -0.031 0.000 2.720 36 T HA -0.176 4.174 4.350 0.000 0.000 0.268 36 T C 2.463 177.142 174.700 -0.036 0.000 1.037 36 T CA 1.455 63.534 62.100 -0.034 0.000 1.144 36 T CB -0.221 68.631 68.868 -0.027 0.000 0.864 36 T HN 0.390 nan 8.240 nan 0.000 0.444 37 I N 0.424 120.976 120.570 -0.031 0.000 2.264 37 I HA -0.139 4.031 4.170 0.000 0.000 0.248 37 I C 2.226 178.318 176.117 -0.041 0.000 1.111 37 I CA 0.854 62.135 61.300 -0.033 0.000 1.382 37 I CB -0.286 37.698 38.000 -0.027 0.000 1.060 37 I HN 0.156 nan 8.210 nan 0.000 0.418 38 L N -0.087 121.107 121.223 -0.048 0.000 2.131 38 L HA -0.127 4.213 4.340 0.000 0.000 0.206 38 L C 2.436 179.272 176.870 -0.057 0.000 1.087 38 L CA 1.631 56.435 54.840 -0.059 0.000 0.767 38 L CB -0.538 41.480 42.059 -0.069 0.000 0.917 38 L HN 0.270 nan 8.230 nan 0.000 0.441 39 C N -1.598 117.670 119.300 -0.054 0.000 2.413 39 C HA -0.131 4.329 4.460 0.000 0.000 0.276 39 C C 2.712 177.674 174.990 -0.047 0.000 1.248 39 C CA 1.018 60.003 59.018 -0.054 0.000 1.742 39 C CB -0.846 26.860 27.740 -0.058 0.000 2.017 39 C HN 0.448 nan 8.230 nan 0.000 0.481 40 V N 0.906 120.794 119.914 -0.043 0.000 2.591 40 V HA -0.001 4.119 4.120 0.000 0.000 0.249 40 V C 2.559 178.632 176.094 -0.036 0.000 1.053 40 V CA 2.174 64.452 62.300 -0.037 0.000 1.068 40 V CB -1.238 30.565 31.823 -0.033 0.000 0.689 40 V HN 0.652 nan 8.190 nan 0.000 0.462 41 G N -0.729 108.047 108.800 -0.040 0.000 2.394 41 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 41 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 41 G C 1.437 176.313 174.900 -0.041 0.000 1.176 41 G CA 0.586 45.661 45.100 -0.041 0.000 0.786 41 G HN 0.490 nan 8.290 nan 0.000 0.533 42 E N -0.343 119.829 120.200 -0.047 0.000 2.485 42 E HA 0.259 4.609 4.350 0.000 0.000 0.213 42 E C 1.407 177.984 176.600 -0.039 0.000 0.923 42 E CA 0.545 56.918 56.400 -0.045 0.000 1.054 42 E CB 1.193 30.857 29.700 -0.059 0.000 1.077 42 E HN 0.413 nan 8.360 nan 0.000 0.509 43 G N 1.132 109.907 108.800 -0.041 0.000 2.750 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.228 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.228 43 G C 0.713 175.587 174.900 -0.044 0.000 1.367 43 G CA -0.110 44.966 45.100 -0.040 0.000 0.871 43 G HN 0.146 nan 8.290 nan 0.000 0.560 44 V N 1.659 121.546 119.914 -0.046 0.000 3.078 44 V HA -0.109 4.011 4.120 0.000 0.000 0.265 44 V C 2.936 179.006 176.094 -0.040 0.000 1.122 44 V CA 2.977 65.245 62.300 -0.054 0.000 1.141 44 V CB -0.751 31.036 31.823 -0.061 0.000 0.735 44 V HN 0.866 nan 8.190 nan 0.000 0.498 45 R N 0.683 121.166 120.500 -0.028 0.000 2.159 45 R HA -0.084 4.256 4.340 0.000 0.000 0.237 45 R C 2.076 178.370 176.300 -0.009 0.000 1.131 45 R CA 1.694 57.785 56.100 -0.015 0.000 0.982 45 R CB -0.846 29.449 30.300 -0.008 0.000 0.868 45 R HN 0.430 nan 8.270 nan 0.000 0.453 46 A N 1.294 124.100 122.820 -0.023 0.000 1.933 46 A HA -0.047 4.273 4.320 0.000 0.000 0.218 46 A C 2.342 179.924 177.584 -0.004 0.000 1.175 46 A CA 1.501 53.526 52.037 -0.020 0.000 0.628 46 A CB -0.393 18.578 19.000 -0.047 0.000 0.814 46 A HN 0.193 nan 8.150 nan 0.000 0.444 47 V N -0.118 119.779 119.914 -0.027 0.000 2.307 47 V HA -0.223 3.897 4.120 0.000 0.000 0.245 47 V C 2.621 178.706 176.094 -0.015 0.000 1.045 47 V CA 2.170 64.449 62.300 -0.035 0.000 1.024 47 V CB -0.793 30.985 31.823 -0.076 0.000 0.651 47 V HN 0.651 nan 8.190 nan 0.000 0.449 48 R N 0.056 120.548 120.500 -0.014 0.000 2.073 48 R HA -0.199 4.141 4.340 0.000 0.000 0.234 48 R C 2.057 178.364 176.300 0.010 0.000 1.134 48 R CA 2.188 58.286 56.100 -0.004 0.000 0.952 48 R CB -0.344 29.953 30.300 -0.005 0.000 0.850 48 R HN 0.503 nan 8.270 nan 0.000 0.433 49 D N 0.440 120.858 120.400 0.031 0.000 2.097 49 D HA -0.145 4.495 4.640 0.000 0.000 0.195 49 D C 1.969 178.302 176.300 0.057 0.000 0.989 49 D CA 1.106 55.139 54.000 0.056 0.000 0.827 49 D CB -0.161 40.715 40.800 0.126 0.000 0.966 49 D HN 0.244 nan 8.370 nan 0.000 0.456 50 L N 0.104 121.389 121.223 0.103 0.000 2.093 50 L HA -0.128 4.212 4.340 0.000 0.000 0.208 50 L C 2.236 179.166 176.870 0.099 0.000 1.085 50 L CA 0.847 55.785 54.840 0.163 0.000 0.755 50 L CB -0.158 42.020 42.059 0.198 0.000 0.904 50 L HN -0.062 nan 8.230 nan 0.000 0.435 51 K N 0.485 120.910 120.400 0.042 0.000 2.148 51 K HA -0.077 4.243 4.320 0.000 0.000 0.204 51 K C 2.009 178.604 176.600 -0.008 0.000 1.050 51 K CA 1.310 57.609 56.287 0.020 0.000 0.942 51 K CB -0.212 32.291 32.500 0.005 0.000 0.724 51 K HN 0.219 nan 8.250 nan 0.000 0.446 52 A N 0.479 123.278 122.820 -0.035 0.000 1.902 52 A HA -0.096 4.224 4.320 0.000 0.000 0.217 52 A C 2.147 179.641 177.584 -0.150 0.000 1.181 52 A CA 1.455 53.452 52.037 -0.067 0.000 0.623 52 A CB -0.637 18.327 19.000 -0.059 0.000 0.818 52 A HN 0.304 nan 8.150 nan 0.000 0.443 53 L N -2.455 118.598 121.223 -0.283 0.000 2.093 53 L HA -0.119 4.221 4.340 0.000 0.000 0.208 53 L C 0.471 176.929 176.870 -0.685 0.000 1.085 53 L CA 0.905 55.363 54.840 -0.636 0.000 0.755 53 L CB -0.165 41.253 42.059 -1.068 0.000 0.904 53 L HN 0.521 nan 8.230 nan 0.000 0.435 54 Y N -1.616 118.702 120.300 0.030 0.000 2.473 54 Y HA 0.255 4.805 4.550 0.000 0.000 0.345 54 Y C -1.713 174.197 175.900 0.016 0.000 0.932 54 Y CA -2.506 55.608 58.100 0.023 0.000 1.124 54 Y CB -0.264 38.129 38.460 -0.111 0.000 1.162 54 Y HN -0.013 nan 8.280 nan 0.000 0.629 55 P HA -0.156 nan 4.420 nan 0.000 0.226 55 P C 0.962 178.346 177.300 0.141 0.000 1.153 55 P CA 1.543 64.718 63.100 0.125 0.000 0.777 55 P CB 0.145 31.897 31.700 0.086 0.000 0.794 56 H N -1.828 117.253 119.070 0.019 0.000 2.539 56 H HA 0.256 4.812 4.556 0.000 0.000 0.267 56 H C 0.312 175.630 175.328 -0.016 0.000 0.982 56 H CA 0.088 56.139 56.048 0.004 0.000 1.146 56 H CB -0.195 29.574 29.762 0.011 0.000 1.382 56 H HN -0.037 nan 8.280 nan 0.000 0.577 57 K N 1.374 121.594 120.400 -0.300 0.000 2.118 57 K HA 0.376 4.696 4.320 0.000 0.000 0.254 57 K C 0.210 176.670 176.600 -0.234 0.000 0.961 57 K CA -1.004 55.097 56.287 -0.310 0.000 0.876 57 K CB 2.227 34.504 32.500 -0.372 0.000 1.077 57 K HN 0.076 nan 8.250 nan 0.000 0.440 58 I N 2.091 122.476 120.570 -0.307 0.000 2.533 58 I HA -0.007 4.163 4.170 0.000 0.000 0.284 58 I C 0.023 175.906 176.117 -0.391 0.000 1.109 58 I CA -0.316 60.718 61.300 -0.443 0.000 1.412 58 I CB 0.448 38.003 38.000 -0.740 0.000 1.396 58 I HN -0.023 nan 8.210 nan 0.000 0.543 59 V N 7.791 127.518 119.914 -0.313 0.000 2.370 59 V HA 0.321 4.441 4.120 0.000 0.000 0.283 59 V C -0.052 175.917 176.094 -0.209 0.000 1.023 59 V CA -0.640 61.532 62.300 -0.212 0.000 0.857 59 V CB 1.811 33.568 31.823 -0.110 0.000 0.985 59 V HN 0.464 nan 8.190 nan 0.000 0.443 60 L N 5.335 126.467 121.223 -0.151 0.000 2.313 60 L HA 0.801 5.141 4.340 0.000 0.000 0.283 60 L C 0.091 176.927 176.870 -0.056 0.000 1.013 60 L CA -0.358 54.457 54.840 -0.041 0.000 0.816 60 L CB 1.484 43.573 42.059 0.051 0.000 1.236 60 L HN 0.729 nan 8.230 nan 0.000 0.419 61 A N 3.619 126.391 122.820 -0.079 0.000 2.294 61 A HA 0.242 4.563 4.320 0.000 0.000 0.316 61 A C -0.091 177.442 177.584 -0.084 0.000 1.359 61 A CA -0.514 51.460 52.037 -0.106 0.000 0.956 61 A CB -0.057 18.839 19.000 -0.174 0.000 1.155 61 A HN 0.719 nan 8.150 nan 0.000 0.544 62 D N 3.343 123.705 120.400 -0.063 0.000 2.845 62 D HA 0.386 5.027 4.640 0.000 0.000 0.235 62 D C 1.191 177.454 176.300 -0.060 0.000 1.158 62 D CA 0.595 54.564 54.000 -0.051 0.000 0.990 62 D CB 0.178 40.958 40.800 -0.033 0.000 1.094 62 D HN 0.489 nan 8.370 nan 0.000 0.486 63 A N 1.972 124.745 122.820 -0.079 0.000 2.123 63 A HA -0.011 4.309 4.320 0.000 0.000 0.214 63 A C 1.138 178.680 177.584 -0.071 0.000 1.152 63 A CA 0.133 52.123 52.037 -0.078 0.000 0.728 63 A CB -0.226 18.716 19.000 -0.097 0.000 0.814 63 A HN 0.483 nan 8.150 nan 0.000 0.464 64 K N -0.468 119.886 120.400 -0.076 0.000 3.278 64 K HA -0.167 4.153 4.320 0.000 0.000 0.270 64 K C -0.813 175.743 176.600 -0.073 0.000 0.955 64 K CA 0.475 56.714 56.287 -0.080 0.000 0.723 64 K CB -1.683 30.776 32.500 -0.068 0.000 1.382 64 K HN 0.625 nan 8.250 nan 0.000 0.461 65 I N 0.495 121.019 120.570 -0.076 0.000 2.741 65 I HA -0.164 4.006 4.170 0.000 0.000 0.288 65 I C 1.627 177.715 176.117 -0.049 0.000 1.192 65 I CA 0.650 61.915 61.300 -0.058 0.000 1.426 65 I CB 0.826 38.793 38.000 -0.056 0.000 1.367 65 I HN 0.443 nan 8.210 nan 0.000 0.563 66 A N 4.254 127.055 122.820 -0.031 0.000 2.140 66 A HA 0.160 4.480 4.320 0.000 0.000 0.209 66 A C 0.407 177.991 177.584 -0.000 0.000 1.181 66 A CA 0.624 52.652 52.037 -0.016 0.000 0.824 66 A CB 0.141 19.133 19.000 -0.013 0.000 0.879 66 A HN 0.753 nan 8.150 nan 0.000 0.480 67 D N -4.398 116.001 120.400 -0.001 0.000 2.764 67 D HA 0.429 5.070 4.640 0.000 0.000 0.293 67 D C -0.371 175.933 176.300 0.007 0.000 1.287 67 D CA 0.537 54.543 54.000 0.009 0.000 0.768 67 D CB 0.720 41.527 40.800 0.011 0.000 1.288 67 D HN 1.027 nan 8.370 nan 0.000 0.426 68 A N 0.108 122.936 122.820 0.014 0.000 2.739 68 A HA -0.045 4.275 4.320 0.000 0.000 0.296 68 A C 1.518 179.113 177.584 0.018 0.000 1.488 68 A CA 2.087 54.134 52.037 0.016 0.000 0.746 68 A CB -2.190 16.816 19.000 0.010 0.000 1.047 68 A HN 0.986 nan 8.150 nan 0.000 0.477 69 G N 0.653 109.467 108.800 0.024 0.000 2.476 69 G HA2 -0.294 3.667 3.960 0.000 0.000 0.218 69 G HA3 -0.294 3.667 3.960 0.000 0.000 0.218 69 G C 1.392 176.322 174.900 0.049 0.000 1.164 69 G CA 1.507 46.626 45.100 0.031 0.000 0.768 69 G HN 1.288 nan 8.290 nan 0.000 0.560 70 K N 0.081 120.515 120.400 0.056 0.000 2.103 70 K HA 0.133 4.453 4.320 0.000 0.000 0.204 70 K C 2.347 178.991 176.600 0.073 0.000 1.052 70 K CA 1.051 57.384 56.287 0.076 0.000 0.945 70 K CB -0.341 32.201 32.500 0.071 0.000 0.722 70 K HN 0.369 nan 8.250 nan 0.000 0.443 71 I N 1.437 122.036 120.570 0.048 0.000 2.163 71 I HA -0.236 3.934 4.170 0.000 0.000 0.240 71 I C 2.418 178.548 176.117 0.022 0.000 1.081 71 I CA 1.113 62.436 61.300 0.038 0.000 1.353 71 I CB -0.235 37.780 38.000 0.025 0.000 1.054 71 I HN 0.110 nan 8.210 nan 0.000 0.407 72 L N 0.426 121.653 121.223 0.006 0.000 2.056 72 L HA -0.193 4.148 4.340 0.000 0.000 0.207 72 L C 2.858 179.700 176.870 -0.046 0.000 1.078 72 L CA 1.666 56.491 54.840 -0.025 0.000 0.749 72 L CB -0.625 41.414 42.059 -0.033 0.000 0.901 72 L HN 0.377 nan 8.230 nan 0.000 0.433 73 S N -0.064 115.633 115.700 -0.005 0.000 2.368 73 S HA -0.279 4.191 4.470 0.000 0.000 0.225 73 S C 2.102 176.729 174.600 0.045 0.000 1.030 73 S CA 1.214 59.416 58.200 0.003 0.000 0.999 73 S CB -0.473 62.832 63.200 0.176 0.000 0.844 73 S HN 0.383 nan 8.310 nan 0.000 0.459 74 R N 0.748 121.308 120.500 0.100 0.000 2.096 74 R HA 0.028 4.368 4.340 0.000 0.000 0.235 74 R C 2.455 178.735 176.300 -0.033 0.000 1.127 74 R CA 1.569 57.723 56.100 0.090 0.000 0.968 74 R CB -0.407 29.984 30.300 0.151 0.000 0.861 74 R HN 0.482 nan 8.270 nan 0.000 0.440 75 M N -0.290 119.287 119.600 -0.039 0.000 2.080 75 M HA -0.251 4.229 4.480 0.000 0.000 0.260 75 M C 2.524 178.740 176.300 -0.139 0.000 1.068 75 M CA 1.684 56.944 55.300 -0.067 0.000 1.109 75 M CB -0.274 32.295 32.600 -0.053 0.000 1.342 75 M HN 0.315 nan 8.290 nan 0.000 0.405 76 C N -0.447 118.720 119.300 -0.222 0.000 2.453 76 C HA -0.124 4.336 4.460 0.000 0.000 0.277 76 C C 2.490 177.234 174.990 -0.409 0.000 1.262 76 C CA 0.513 59.331 59.018 -0.333 0.000 1.718 76 C CB -1.144 26.320 27.740 -0.459 0.000 2.031 76 C HN 0.440 nan 8.230 nan 0.000 0.480 77 F N 1.193 120.921 119.950 -0.370 0.000 2.234 77 F HA -0.064 4.463 4.527 0.000 0.000 0.299 77 F C 2.388 177.755 175.800 -0.722 0.000 1.087 77 F CA 1.275 58.876 58.000 -0.666 0.000 1.340 77 F CB -0.823 37.462 39.000 -1.191 0.000 1.031 77 F HN 0.339 nan 8.300 nan 0.000 0.500 78 E N -0.203 119.779 120.200 -0.364 0.000 2.204 78 E HA -0.105 4.245 4.350 0.000 0.000 0.194 78 E C 1.985 178.566 176.600 -0.032 0.000 0.989 78 E CA 0.768 57.114 56.400 -0.092 0.000 0.824 78 E CB -0.187 29.517 29.700 0.006 0.000 0.756 78 E HN 0.315 nan 8.360 nan 0.000 0.477 79 A N 0.620 123.393 122.820 -0.078 0.000 2.278 79 A HA 0.029 4.349 4.320 0.000 0.000 0.212 79 A C 0.164 177.722 177.584 -0.042 0.000 1.213 79 A CA 0.356 52.362 52.037 -0.052 0.000 0.840 79 A CB -0.446 18.512 19.000 -0.070 0.000 0.866 79 A HN 0.413 nan 8.150 nan 0.000 0.489 80 N N -2.698 115.984 118.700 -0.030 0.000 2.952 80 N HA -0.140 4.600 4.740 0.000 0.000 0.245 80 N C 0.197 175.711 175.510 0.006 0.000 1.029 80 N CA 0.172 53.235 53.050 0.021 0.000 0.870 80 N CB -1.782 36.724 38.487 0.031 0.000 1.121 80 N HN 0.708 nan 8.380 nan 0.000 0.559 81 A N 0.385 123.168 122.820 -0.062 0.000 2.531 81 A HA 0.079 4.399 4.320 0.000 0.000 0.236 81 A C 1.041 178.675 177.584 0.084 0.000 1.062 81 A CA 0.551 52.527 52.037 -0.102 0.000 0.760 81 A CB 0.315 19.118 19.000 -0.328 0.000 0.995 81 A HN 0.250 nan 8.150 nan 0.000 0.501 82 D N 0.428 120.853 120.400 0.041 0.000 2.201 82 D HA 0.022 4.662 4.640 0.000 0.000 0.209 82 D C -0.257 176.324 176.300 0.467 0.000 0.961 82 D CA 1.133 55.218 54.000 0.141 0.000 0.861 82 D CB 0.150 40.821 40.800 -0.215 0.000 0.997 82 D HN 0.638 nan 8.370 nan 0.000 0.486 83 W N 0.842 122.191 121.300 0.083 0.000 2.950 83 W HA 0.462 5.122 4.660 0.000 0.000 0.340 83 W C -0.338 176.106 176.519 -0.126 0.000 1.139 83 W CA -1.348 56.033 57.345 0.060 0.000 1.188 83 W CB 0.798 30.269 29.460 0.018 0.000 1.426 83 W HN -0.369 nan 8.180 nan 0.000 0.531 84 V N -0.758 119.218 119.914 0.103 0.000 2.962 84 V HA 0.897 5.017 4.120 0.000 0.000 0.313 84 V C -0.247 175.817 176.094 -0.051 0.000 1.099 84 V CA -1.035 61.213 62.300 -0.086 0.000 0.971 84 V CB 1.279 32.932 31.823 -0.283 0.000 1.028 84 V HN 0.558 nan 8.190 nan 0.000 0.430 85 T N 0.603 115.107 114.554 -0.084 0.000 2.867 85 T HA 0.811 5.161 4.350 0.000 0.000 0.282 85 T C -0.504 174.120 174.700 -0.127 0.000 1.000 85 T CA -0.673 61.359 62.100 -0.113 0.000 1.042 85 T CB 1.492 70.298 68.868 -0.103 0.000 0.973 85 T HN 0.977 nan 8.240 nan 0.000 0.465 86 V N 3.603 123.415 119.914 -0.171 0.000 2.540 86 V HA 0.461 4.581 4.120 0.000 0.000 0.302 86 V C 0.024 175.984 176.094 -0.225 0.000 1.035 86 V CA -1.064 61.135 62.300 -0.168 0.000 0.873 86 V CB 1.608 33.330 31.823 -0.169 0.000 0.992 86 V HN 0.991 nan 8.190 nan 0.000 0.428 87 I N 4.686 125.158 120.570 -0.164 0.000 2.638 87 I HA 0.135 4.305 4.170 0.000 0.000 0.286 87 I C 1.630 177.638 176.117 -0.181 0.000 1.088 87 I CA 0.131 61.332 61.300 -0.164 0.000 1.397 87 I CB 1.219 39.163 38.000 -0.092 0.000 1.414 87 I HN 0.962 nan 8.210 nan 0.000 0.566 88 C N 3.709 122.886 119.300 -0.204 0.000 2.419 88 C HA -0.128 4.332 4.460 0.000 0.000 0.281 88 C C 2.648 177.741 174.990 0.172 0.000 1.336 88 C CA 0.584 59.523 59.018 -0.132 0.000 1.770 88 C CB -2.486 25.165 27.740 -0.147 0.000 1.929 88 C HN 0.912 nan 8.230 nan 0.000 0.509 89 C N 1.604 120.978 119.300 0.124 0.000 2.522 89 C HA 0.571 5.031 4.460 0.000 0.000 0.271 89 C C 1.686 176.756 174.990 0.133 0.000 1.425 89 C CA -0.748 58.370 59.018 0.167 0.000 1.751 89 C CB -2.322 25.503 27.740 0.142 0.000 1.775 89 C HN 0.766 nan 8.230 nan 0.000 0.557 90 A N 1.944 124.820 122.820 0.093 0.000 2.531 90 A HA 0.204 4.524 4.320 0.000 0.000 0.236 90 A C 0.528 178.187 177.584 0.125 0.000 1.062 90 A CA 0.312 52.396 52.037 0.078 0.000 0.760 90 A CB -0.022 18.997 19.000 0.032 0.000 0.995 90 A HN 0.668 nan 8.150 nan 0.000 0.501 91 D N 1.187 121.644 120.400 0.095 0.000 2.571 91 D HA -0.105 4.535 4.640 0.000 0.000 0.231 91 D C 1.134 177.507 176.300 0.122 0.000 1.133 91 D CA 0.036 54.094 54.000 0.097 0.000 0.862 91 D CB 0.334 41.174 40.800 0.067 0.000 1.179 91 D HN 0.449 nan 8.370 nan 0.000 0.474 92 I N 4.295 124.945 120.570 0.134 0.000 2.399 92 I HA -0.282 3.889 4.170 0.000 0.000 0.254 92 I C 1.759 177.947 176.117 0.119 0.000 1.146 92 I CA 1.221 62.617 61.300 0.160 0.000 1.412 92 I CB -0.322 37.753 38.000 0.124 0.000 1.076 92 I HN 0.418 nan 8.210 nan 0.000 0.432 93 N N -0.493 118.258 118.700 0.085 0.000 2.396 93 N HA -0.094 4.646 4.740 0.000 0.000 0.180 93 N C 1.671 177.218 175.510 0.063 0.000 1.028 93 N CA 1.476 54.566 53.050 0.068 0.000 0.893 93 N CB -0.225 38.294 38.487 0.053 0.000 0.967 93 N HN 0.409 nan 8.380 nan 0.000 0.440 94 T N 1.284 115.876 114.554 0.063 0.000 2.701 94 T HA -0.058 4.293 4.350 0.000 0.000 0.263 94 T C 2.100 176.827 174.700 0.044 0.000 1.040 94 T CA 1.371 63.499 62.100 0.048 0.000 1.147 94 T CB -0.289 68.602 68.868 0.039 0.000 0.865 94 T HN 0.297 nan 8.240 nan 0.000 0.426 95 A N 1.807 124.658 122.820 0.052 0.000 1.892 95 A HA -0.194 4.126 4.320 0.000 0.000 0.218 95 A C 2.255 179.872 177.584 0.056 0.000 1.188 95 A CA 1.851 53.909 52.037 0.035 0.000 0.631 95 A CB -0.519 18.519 19.000 0.063 0.000 0.822 95 A HN 0.468 nan 8.150 nan 0.000 0.447 96 K N -1.050 119.396 120.400 0.077 0.000 2.057 96 K HA -0.095 4.226 4.320 0.000 0.000 0.207 96 K C 2.152 178.787 176.600 0.059 0.000 1.049 96 K CA 1.069 57.398 56.287 0.069 0.000 0.931 96 K CB -0.435 32.106 32.500 0.069 0.000 0.714 96 K HN 0.487 nan 8.250 nan 0.000 0.440 97 G N 1.048 109.882 108.800 0.058 0.000 2.402 97 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 97 G HA3 -0.244 3.717 3.960 0.000 0.000 0.216 97 G C 1.614 176.559 174.900 0.076 0.000 1.162 97 G CA 0.901 46.037 45.100 0.060 0.000 0.777 97 G HN 0.348 nan 8.290 nan 0.000 0.539 98 A N 0.354 123.220 122.820 0.077 0.000 1.902 98 A HA 0.076 4.396 4.320 0.000 0.000 0.217 98 A C 2.347 180.008 177.584 0.129 0.000 1.181 98 A CA 1.613 53.718 52.037 0.113 0.000 0.623 98 A CB -0.420 18.628 19.000 0.079 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 L N 0.127 121.398 121.223 0.080 0.000 2.056 99 L HA -0.143 4.197 4.340 0.000 0.000 0.207 99 L C 1.946 178.840 176.870 0.041 0.000 1.078 99 L CA 2.604 57.479 54.840 0.059 0.000 0.749 99 L CB -0.573 41.512 42.059 0.043 0.000 0.901 99 L HN 0.462 nan 8.230 nan 0.000 0.433 100 D N -1.236 119.191 120.400 0.046 0.000 2.123 100 D HA -0.189 4.451 4.640 0.000 0.000 0.196 100 D C 2.130 178.451 176.300 0.034 0.000 0.992 100 D CA 1.570 55.590 54.000 0.033 0.000 0.833 100 D CB 0.023 40.846 40.800 0.038 0.000 0.954 100 D HN 0.206 nan 8.370 nan 0.000 0.455 101 V N 0.614 120.575 119.914 0.078 0.000 2.358 101 V HA -0.195 3.925 4.120 0.000 0.000 0.246 101 V C 2.558 178.659 176.094 0.011 0.000 1.047 101 V CA 1.676 64.054 62.300 0.130 0.000 1.035 101 V CB -0.940 31.023 31.823 0.234 0.000 0.658 101 V HN 0.321 nan 8.190 nan 0.000 0.452 102 A N -0.016 122.723 122.820 -0.134 0.000 1.892 102 A HA -0.305 4.015 4.320 0.000 0.000 0.218 102 A C 2.268 179.680 177.584 -0.286 0.000 1.188 102 A CA 2.303 54.013 52.037 -0.545 0.000 0.631 102 A CB -0.524 18.377 19.000 -0.164 0.000 0.822 102 A HN 0.565 nan 8.150 nan 0.000 0.447 103 K N -0.415 119.915 120.400 -0.116 0.000 2.103 103 K HA -0.174 4.146 4.320 0.000 0.000 0.207 103 K C 1.885 178.425 176.600 -0.100 0.000 1.048 103 K CA 1.547 57.787 56.287 -0.079 0.000 0.930 103 K CB -0.201 32.273 32.500 -0.043 0.000 0.716 103 K HN 0.641 nan 8.250 nan 0.000 0.444 104 E N -0.326 119.803 120.200 -0.118 0.000 2.204 104 E HA -0.152 4.199 4.350 0.000 0.000 0.195 104 E C 0.951 177.321 176.600 -0.383 0.000 0.990 104 E CA 0.998 57.253 56.400 -0.242 0.000 0.821 104 E CB 0.012 29.530 29.700 -0.304 0.000 0.750 104 E HN 0.291 nan 8.360 nan 0.000 0.477 105 F N 0.153 119.963 119.950 -0.232 0.000 2.639 105 F HA 0.219 4.746 4.527 0.000 0.000 0.302 105 F C 0.387 176.091 175.800 -0.159 0.000 1.097 105 F CA -0.338 57.542 58.000 -0.201 0.000 1.294 105 F CB 0.319 39.135 39.000 -0.306 0.000 1.027 105 F HN -0.166 nan 8.300 nan 0.000 0.550 106 N N 0.940 119.628 118.700 -0.019 0.000 2.721 106 N HA -0.158 4.583 4.740 0.000 0.000 0.249 106 N C 0.509 176.050 175.510 0.052 0.000 1.072 106 N CA 0.782 53.838 53.050 0.010 0.000 0.710 106 N CB -1.038 37.468 38.487 0.032 0.000 0.993 106 N HN 0.519 nan 8.380 nan 0.000 0.547 107 G N -0.813 107.965 108.800 -0.036 0.000 2.702 107 G HA2 0.541 4.502 3.960 0.000 0.000 0.254 107 G HA3 0.541 4.502 3.960 0.000 0.000 0.254 107 G C -0.595 174.401 174.900 0.159 0.000 1.380 107 G CA 0.142 45.319 45.100 0.128 0.000 1.042 107 G HN 0.182 nan 8.290 nan 0.000 0.557 108 D N -2.634 117.979 120.400 0.354 0.000 2.599 108 D HA 0.522 5.162 4.640 0.000 0.000 0.252 108 D C -1.197 175.205 176.300 0.170 0.000 1.232 108 D CA -0.266 53.820 54.000 0.143 0.000 0.819 108 D CB 2.279 43.034 40.800 -0.076 0.000 1.401 108 D HN 0.220 nan 8.370 nan 0.000 0.429 109 V N 1.946 121.865 119.914 0.008 0.000 2.604 109 V HA 0.469 4.589 4.120 0.000 0.000 0.305 109 V C -0.412 175.576 176.094 -0.176 0.000 1.043 109 V CA -0.654 61.633 62.300 -0.022 0.000 0.888 109 V CB 1.766 33.590 31.823 0.002 0.000 0.995 109 V HN 0.425 nan 8.190 nan 0.000 0.429 110 Q N 3.891 123.568 119.800 -0.205 0.000 2.309 110 Q HA 0.581 4.921 4.340 0.000 0.000 0.264 110 Q C -1.139 174.653 176.000 -0.346 0.000 1.008 110 Q CA -0.864 54.764 55.803 -0.292 0.000 0.853 110 Q CB 2.682 31.255 28.738 -0.275 0.000 1.314 110 Q HN 0.480 nan 8.270 nan 0.000 0.448 111 I N 2.100 122.362 120.570 -0.513 0.000 2.371 111 I HA 0.136 4.306 4.170 0.000 0.000 0.290 111 I C 0.335 176.084 176.117 -0.614 0.000 1.028 111 I CA -0.163 60.706 61.300 -0.718 0.000 1.345 111 I CB 0.917 38.118 38.000 -1.330 0.000 1.407 111 I HN 0.559 nan 8.210 nan 0.000 0.501 112 E N 7.093 127.009 120.200 -0.474 0.000 2.081 112 E HA 0.271 4.621 4.350 0.000 0.000 0.281 112 E C -0.500 175.868 176.600 -0.386 0.000 0.986 112 E CA -0.540 55.664 56.400 -0.328 0.000 0.796 112 E CB 1.053 30.643 29.700 -0.184 0.000 1.085 112 E HN 0.430 nan 8.360 nan 0.000 0.398 113 L N 4.041 125.009 121.223 -0.425 0.000 2.536 113 L HA 0.208 4.548 4.340 0.000 0.000 0.242 113 L C 0.250 176.964 176.870 -0.259 0.000 1.280 113 L CA -0.044 54.468 54.840 -0.547 0.000 1.221 113 L CB 0.110 41.672 42.059 -0.828 0.000 1.449 113 L HN 0.131 nan 8.230 nan 0.000 0.405 114 T N 1.179 115.619 114.554 -0.191 0.000 2.770 114 T HA 0.677 5.027 4.350 0.000 0.000 0.283 114 T C 0.530 175.189 174.700 -0.069 0.000 0.988 114 T CA 0.270 62.249 62.100 -0.201 0.000 0.957 114 T CB 1.805 70.488 68.868 -0.309 0.000 0.930 114 T HN 0.810 nan 8.240 nan 0.000 0.443 115 G N 2.804 111.592 108.800 -0.020 0.000 2.568 115 G HA2 -0.193 3.767 3.960 0.000 0.000 0.222 115 G HA3 -0.193 3.767 3.960 0.000 0.000 0.222 115 G C -0.884 174.129 174.900 0.188 0.000 1.321 115 G CA -0.661 44.475 45.100 0.061 0.000 0.893 115 G HN 0.808 nan 8.290 nan 0.000 0.569 116 Y N 2.672 123.011 120.300 0.065 0.000 2.335 116 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 116 Y C 0.667 176.673 175.900 0.177 0.000 1.094 116 Y CA 0.377 58.494 58.100 0.028 0.000 1.253 116 Y CB 0.464 38.912 38.460 -0.020 0.000 1.203 116 Y HN 0.856 nan 8.280 nan 0.000 0.508 117 W N 4.106 125.016 121.300 -0.650 0.000 3.025 117 W HA 0.593 5.253 4.660 0.000 0.000 0.343 117 W C -1.854 174.205 176.519 -0.767 0.000 1.246 117 W CA -0.718 56.308 57.345 -0.533 0.000 1.178 117 W CB 0.638 30.010 29.460 -0.146 0.000 1.463 117 W HN 0.662 nan 8.180 nan 0.000 0.578 118 T N -3.142 111.178 114.554 -0.389 0.000 2.916 118 T HA 0.361 4.711 4.350 0.000 0.000 0.292 118 T C -0.122 174.398 174.700 -0.299 0.000 1.055 118 T CA -0.463 61.348 62.100 -0.482 0.000 1.009 118 T CB 2.034 70.759 68.868 -0.239 0.000 1.118 118 T HN 0.509 nan 8.240 nan 0.000 0.497 119 W N 0.592 121.839 121.300 -0.089 0.000 2.421 119 W HA 0.072 4.732 4.660 0.000 0.000 0.270 119 W C 2.012 178.514 176.519 -0.029 0.000 1.233 119 W CA 0.647 58.012 57.345 0.033 0.000 1.226 119 W CB -0.268 29.201 29.460 0.014 0.000 1.121 119 W HN 0.817 nan 8.180 nan 0.000 0.579 120 E N 0.025 120.280 120.200 0.091 0.000 2.107 120 E HA -0.199 4.151 4.350 0.000 0.000 0.191 120 E C 1.935 178.444 176.600 -0.152 0.000 0.982 120 E CA 1.208 57.609 56.400 0.001 0.000 0.809 120 E CB -0.521 29.181 29.700 0.002 0.000 0.756 120 E HN 0.370 nan 8.360 nan 0.000 0.459 121 Q N 0.194 119.820 119.800 -0.289 0.000 2.124 121 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 121 Q C 2.268 177.503 176.000 -1.275 0.000 0.977 121 Q CA 1.307 56.707 55.803 -0.672 0.000 0.850 121 Q CB -0.217 28.135 28.738 -0.643 0.000 0.901 121 Q HN 0.326 nan 8.270 nan 0.000 0.429 122 A N 0.778 123.040 122.820 -0.930 0.000 1.902 122 A HA -0.279 4.041 4.320 0.000 0.000 0.217 122 A C 2.040 179.654 177.584 0.050 0.000 1.181 122 A CA 1.738 53.508 52.037 -0.444 0.000 0.623 122 A CB -0.548 18.585 19.000 0.222 0.000 0.818 122 A HN 0.250 nan 8.150 nan 0.000 0.443 123 Q N -0.102 119.713 119.800 0.027 0.000 2.124 123 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 123 Q C 2.120 178.117 176.000 -0.004 0.000 0.977 123 Q CA 2.184 58.014 55.803 0.045 0.000 0.850 123 Q CB -0.472 28.289 28.738 0.038 0.000 0.901 123 Q HN 0.762 nan 8.270 nan 0.000 0.429 124 Q N -1.292 118.437 119.800 -0.118 0.000 2.061 124 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 124 Q C 1.749 177.782 176.000 0.055 0.000 0.984 124 Q CA 1.581 57.331 55.803 -0.088 0.000 0.846 124 Q CB -0.295 28.332 28.738 -0.185 0.000 0.902 124 Q HN 0.536 nan 8.270 nan 0.000 0.421 125 W N 0.564 121.949 121.300 0.141 0.000 2.358 125 W HA -0.113 4.547 4.660 0.000 0.000 0.303 125 W C 2.280 178.905 176.519 0.177 0.000 1.208 125 W CA 0.597 58.037 57.345 0.158 0.000 1.274 125 W CB -0.879 28.686 29.460 0.175 0.000 1.138 125 W HN 0.172 nan 8.180 nan 0.000 0.515 126 R N 1.124 121.845 120.500 0.368 0.000 2.083 126 R HA -0.142 4.198 4.340 0.000 0.000 0.237 126 R C 1.609 177.936 176.300 0.045 0.000 1.137 126 R CA 2.012 58.152 56.100 0.067 0.000 0.951 126 R CB -1.079 29.137 30.300 -0.140 0.000 0.851 126 R HN -0.026 nan 8.270 nan 0.000 0.434 127 D N -0.370 120.062 120.400 0.053 0.000 2.178 127 D HA -0.097 4.543 4.640 0.000 0.000 0.201 127 D C 1.401 177.735 176.300 0.056 0.000 0.980 127 D CA 1.538 55.560 54.000 0.036 0.000 0.842 127 D CB -0.244 40.573 40.800 0.028 0.000 0.948 127 D HN 0.347 nan 8.370 nan 0.000 0.472 128 A N -0.434 122.446 122.820 0.100 0.000 2.167 128 A HA 0.345 4.665 4.320 0.000 0.000 0.214 128 A C 1.831 179.466 177.584 0.085 0.000 1.151 128 A CA 1.349 53.448 52.037 0.103 0.000 0.735 128 A CB -0.156 18.934 19.000 0.151 0.000 0.802 128 A HN 0.287 nan 8.150 nan 0.000 0.467 129 G N -1.360 107.488 108.800 0.081 0.000 2.163 129 G HA2 -0.155 3.805 3.960 0.000 0.000 0.213 129 G HA3 -0.155 3.805 3.960 0.000 0.000 0.213 129 G C 0.009 174.951 174.900 0.069 0.000 0.991 129 G CA -0.043 45.089 45.100 0.053 0.000 0.653 129 G HN 0.281 nan 8.290 nan 0.000 0.518 130 I N 1.699 122.352 120.570 0.138 0.000 2.533 130 I HA 0.343 4.513 4.170 0.000 0.000 0.284 130 I C 1.625 177.868 176.117 0.211 0.000 1.109 130 I CA 1.355 62.749 61.300 0.156 0.000 1.412 130 I CB 0.867 38.993 38.000 0.211 0.000 1.396 130 I HN 0.157 nan 8.210 nan 0.000 0.543 131 G N 6.196 115.058 108.800 0.104 0.000 3.044 131 G HA2 0.116 4.076 3.960 0.000 0.000 0.223 131 G HA3 0.116 4.076 3.960 0.000 0.000 0.223 131 G C 0.473 175.429 174.900 0.094 0.000 1.123 131 G CA -0.046 45.105 45.100 0.085 0.000 0.765 131 G HN 0.592 nan 8.290 nan 0.000 0.546 132 Q N 0.270 120.070 119.800 -0.001 0.000 2.347 132 Q HA 0.536 4.876 4.340 0.000 0.000 0.271 132 Q C -1.243 174.573 176.000 -0.307 0.000 1.064 132 Q CA -0.771 54.929 55.803 -0.171 0.000 0.800 132 Q CB 3.299 31.827 28.738 -0.349 0.000 1.304 132 Q HN 0.146 nan 8.270 nan 0.000 0.438 133 V N -1.336 118.362 119.914 -0.361 0.000 2.962 133 V HA 0.732 4.853 4.120 0.000 0.000 0.313 133 V C -0.688 175.223 176.094 -0.305 0.000 1.099 133 V CA -0.846 61.155 62.300 -0.498 0.000 0.971 133 V CB 2.084 33.450 31.823 -0.762 0.000 1.028 133 V HN 0.465 nan 8.190 nan 0.000 0.430 134 V N 3.576 123.310 119.914 -0.300 0.000 2.313 134 V HA 0.327 4.447 4.120 0.000 0.000 0.278 134 V C -0.718 175.319 176.094 -0.095 0.000 1.017 134 V CA -0.393 61.807 62.300 -0.166 0.000 0.823 134 V CB 0.791 32.523 31.823 -0.152 0.000 1.010 134 V HN 0.894 nan 8.190 nan 0.000 0.443 135 Y N 4.906 125.158 120.300 -0.079 0.000 2.486 135 Y HA 0.370 4.920 4.550 0.000 0.000 0.348 135 Y C 0.219 176.233 175.900 0.191 0.000 1.000 135 Y CA 0.070 58.206 58.100 0.060 0.000 1.253 135 Y CB 0.234 38.786 38.460 0.154 0.000 1.140 135 Y HN 0.739 nan 8.280 nan 0.000 0.526 136 H N 6.275 125.187 119.070 -0.263 0.000 2.800 136 H HA 0.340 4.896 4.556 0.000 0.000 0.322 136 H C -0.609 174.568 175.328 -0.252 0.000 0.979 136 H CA -1.154 54.822 56.048 -0.119 0.000 1.277 136 H CB 0.598 30.281 29.762 -0.131 0.000 1.484 136 H HN 0.700 nan 8.280 nan 0.000 0.512 137 R N 4.414 124.929 120.500 0.026 0.000 2.296 137 R HA 0.079 4.419 4.340 0.000 0.000 0.323 137 R C -0.328 175.949 176.300 -0.038 0.000 1.067 137 R CA -0.181 55.780 56.100 -0.232 0.000 0.946 137 R CB 0.587 30.479 30.300 -0.681 0.000 0.991 137 R HN 0.581 nan 8.270 nan 0.000 0.448 138 S N 3.411 118.998 115.700 -0.188 0.000 2.552 138 S HA -0.052 4.418 4.470 0.000 0.000 0.289 138 S C 1.380 175.924 174.600 -0.094 0.000 1.304 138 S CA -0.156 57.903 58.200 -0.236 0.000 1.063 138 S CB 0.977 64.052 63.200 -0.210 0.000 0.848 138 S HN 0.884 nan 8.310 nan 0.000 0.499 139 R N 2.589 123.056 120.500 -0.054 0.000 2.103 139 R HA -0.151 4.189 4.340 0.000 0.000 0.242 139 R C 0.999 177.288 176.300 -0.019 0.000 1.142 139 R CA 2.330 58.432 56.100 0.004 0.000 0.960 139 R CB -0.426 29.885 30.300 0.017 0.000 0.858 139 R HN 0.771 nan 8.270 nan 0.000 0.439 140 D N -0.126 120.247 120.400 -0.044 0.000 2.183 140 D HA -0.063 4.577 4.640 0.000 0.000 0.203 140 D C 1.692 177.970 176.300 -0.037 0.000 0.969 140 D CA 1.249 55.227 54.000 -0.036 0.000 0.842 140 D CB -0.092 40.683 40.800 -0.042 0.000 0.957 140 D HN 0.409 nan 8.370 nan 0.000 0.484 141 A N 0.948 123.735 122.820 -0.055 0.000 1.898 141 A HA -0.214 4.106 4.320 0.000 0.000 0.216 141 A C 2.142 179.699 177.584 -0.045 0.000 1.181 141 A CA 1.539 53.542 52.037 -0.056 0.000 0.620 141 A CB -0.642 18.307 19.000 -0.084 0.000 0.819 141 A HN 0.210 nan 8.150 nan 0.000 0.442 142 Q N -0.375 119.401 119.800 -0.041 0.000 2.061 142 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 142 Q C 2.103 178.107 176.000 0.006 0.000 0.984 142 Q CA 1.797 57.592 55.803 -0.013 0.000 0.846 142 Q CB -0.348 28.402 28.738 0.019 0.000 0.902 142 Q HN 0.588 nan 8.270 nan 0.000 0.421 143 A N 0.202 123.025 122.820 0.004 0.000 2.067 143 A HA 0.067 4.387 4.320 0.000 0.000 0.219 143 A C 1.904 179.490 177.584 0.004 0.000 1.158 143 A CA 1.228 53.271 52.037 0.009 0.000 0.661 143 A CB -0.394 18.609 19.000 0.006 0.000 0.801 143 A HN 0.482 nan 8.150 nan 0.000 0.452 144 A N -1.629 121.188 122.820 -0.004 0.000 2.370 144 A HA 0.456 4.776 4.320 0.000 0.000 0.238 144 A C 1.529 179.113 177.584 -0.001 0.000 1.289 144 A CA 0.930 52.964 52.037 -0.005 0.000 0.885 144 A CB -0.973 18.020 19.000 -0.011 0.000 0.961 144 A HN 1.758 nan 8.150 nan 0.000 0.499 145 G N -1.543 107.260 108.800 0.005 0.000 2.157 145 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 145 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 145 G C 0.159 175.064 174.900 0.008 0.000 0.982 145 G CA 0.018 45.125 45.100 0.012 0.000 0.650 145 G HN 0.755 nan 8.290 nan 0.000 0.527 146 V N 1.389 121.297 119.914 -0.011 0.000 2.508 146 V HA 0.586 4.706 4.120 0.000 0.000 0.281 146 V C 1.003 177.076 176.094 -0.034 0.000 1.041 146 V CA 0.345 62.628 62.300 -0.028 0.000 1.016 146 V CB 0.939 32.726 31.823 -0.061 0.000 0.984 146 V HN 1.024 nan 8.190 nan 0.000 0.478 147 A N 5.023 127.842 122.820 -0.001 0.000 2.269 147 A HA 0.705 5.025 4.320 0.000 0.000 0.319 147 A C -0.793 176.809 177.584 0.030 0.000 1.110 147 A CA -0.713 51.355 52.037 0.053 0.000 0.847 147 A CB 0.491 19.556 19.000 0.108 0.000 1.161 147 A HN 0.795 nan 8.150 nan 0.000 0.497 148 W N -0.040 121.343 121.300 0.139 0.000 2.190 148 W HA 0.479 5.139 4.660 0.000 0.000 0.330 148 W C 0.780 177.362 176.519 0.104 0.000 1.299 148 W CA 1.477 58.922 57.345 0.165 0.000 1.215 148 W CB 0.951 30.529 29.460 0.198 0.000 1.147 148 W HN 0.955 nan 8.180 nan 0.000 0.563 149 G N 0.750 109.755 108.800 0.341 0.000 2.687 149 G HA2 0.134 4.094 3.960 0.000 0.000 0.291 149 G HA3 0.134 4.094 3.960 0.000 0.000 0.291 149 G C -0.058 174.944 174.900 0.169 0.000 1.420 149 G CA -0.556 44.663 45.100 0.198 0.000 0.796 149 G HN 0.336 nan 8.290 nan 0.000 0.485 150 E N -0.269 119.994 120.200 0.106 0.000 2.204 150 E HA -0.101 4.250 4.350 0.000 0.000 0.194 150 E C 2.607 179.272 176.600 0.108 0.000 0.989 150 E CA 1.137 57.586 56.400 0.081 0.000 0.824 150 E CB -0.018 29.712 29.700 0.050 0.000 0.756 150 E HN 0.475 nan 8.360 nan 0.000 0.477 151 A N 1.466 124.365 122.820 0.130 0.000 1.972 151 A HA -0.185 4.135 4.320 0.000 0.000 0.219 151 A C 1.770 179.487 177.584 0.223 0.000 1.169 151 A CA 1.491 53.621 52.037 0.155 0.000 0.635 151 A CB -0.185 18.901 19.000 0.143 0.000 0.810 151 A HN 0.105 nan 8.150 nan 0.000 0.446 152 D N 0.237 120.800 120.400 0.271 0.000 2.097 152 D HA -0.118 4.523 4.640 0.000 0.000 0.197 152 D C 1.888 178.269 176.300 0.136 0.000 0.984 152 D CA 1.055 55.255 54.000 0.335 0.000 0.826 152 D CB -0.274 40.885 40.800 0.598 0.000 0.973 152 D HN 0.327 nan 8.370 nan 0.000 0.460 153 I N 1.410 122.070 120.570 0.150 0.000 2.286 153 I HA -0.180 3.990 4.170 0.000 0.000 0.248 153 I C 2.359 178.528 176.117 0.087 0.000 1.115 153 I CA 1.093 62.448 61.300 0.092 0.000 1.392 153 I CB -1.522 36.494 38.000 0.027 0.000 1.065 153 I HN -0.036 nan 8.210 nan 0.000 0.418 154 T N 1.322 115.935 114.554 0.097 0.000 2.746 154 T HA -0.096 4.254 4.350 0.000 0.000 0.267 154 T C 2.053 176.836 174.700 0.138 0.000 1.039 154 T CA 1.609 63.765 62.100 0.094 0.000 1.142 154 T CB -0.222 68.699 68.868 0.087 0.000 0.866 154 T HN 0.457 nan 8.240 nan 0.000 0.444 155 A N 0.921 123.871 122.820 0.215 0.000 1.898 155 A HA 0.016 4.337 4.320 0.000 0.000 0.216 155 A C 2.256 180.029 177.584 0.316 0.000 1.181 155 A CA 1.107 53.397 52.037 0.421 0.000 0.620 155 A CB -0.733 18.621 19.000 0.589 0.000 0.819 155 A HN 0.509 nan 8.150 nan 0.000 0.442 156 I N -0.349 120.229 120.570 0.014 0.000 2.163 156 I HA -0.304 3.866 4.170 0.000 0.000 0.243 156 I C 2.476 178.676 176.117 0.138 0.000 1.085 156 I CA 1.733 63.043 61.300 0.015 0.000 1.347 156 I CB -0.263 37.712 38.000 -0.042 0.000 1.044 156 I HN 0.269 nan 8.210 nan 0.000 0.408 157 K N 0.227 120.703 120.400 0.128 0.000 2.063 157 K HA -0.241 4.080 4.320 0.000 0.000 0.208 157 K C 2.291 178.967 176.600 0.128 0.000 1.048 157 K CA 1.500 57.858 56.287 0.119 0.000 0.928 157 K CB -0.243 32.309 32.500 0.087 0.000 0.713 157 K HN 0.229 nan 8.250 nan 0.000 0.442 158 R N 1.117 121.703 120.500 0.144 0.000 2.075 158 R HA -0.083 4.257 4.340 0.000 0.000 0.232 158 R C 2.182 178.634 176.300 0.254 0.000 1.126 158 R CA 1.004 57.164 56.100 0.100 0.000 0.963 158 R CB -0.160 30.090 30.300 -0.083 0.000 0.858 158 R HN 0.103 nan 8.270 nan 0.000 0.435 159 L N 0.011 121.493 121.223 0.431 0.000 2.046 159 L HA -0.163 4.177 4.340 0.000 0.000 0.208 159 L C 2.689 179.805 176.870 0.410 0.000 1.077 159 L CA 1.555 56.728 54.840 0.555 0.000 0.747 159 L CB -0.532 41.819 42.059 0.486 0.000 0.896 159 L HN 0.267 nan 8.230 nan 0.000 0.432 160 S N -0.216 115.638 115.700 0.257 0.000 2.359 160 S HA -0.219 4.251 4.470 0.000 0.000 0.224 160 S C 1.646 176.311 174.600 0.109 0.000 1.035 160 S CA 1.760 60.059 58.200 0.166 0.000 1.018 160 S CB -0.272 63.003 63.200 0.124 0.000 0.876 160 S HN 0.409 nan 8.310 nan 0.000 0.448 161 D N 1.000 121.459 120.400 0.099 0.000 2.263 161 D HA -0.034 4.606 4.640 0.000 0.000 0.208 161 D C 1.700 178.011 176.300 0.018 0.000 0.971 161 D CA 0.918 54.947 54.000 0.047 0.000 0.867 161 D CB -0.318 40.501 40.800 0.033 0.000 0.929 161 D HN 0.517 nan 8.370 nan 0.000 0.492 162 M N -0.984 118.640 119.600 0.040 0.000 2.557 162 M HA 0.095 4.575 4.480 0.000 0.000 0.259 162 M C 1.255 177.422 176.300 -0.221 0.000 1.086 162 M CA 0.932 56.197 55.300 -0.057 0.000 1.096 162 M CB 0.422 33.026 32.600 0.007 0.000 1.424 162 M HN 0.140 nan 8.290 nan 0.000 0.488 163 G N 0.166 108.876 108.800 -0.150 0.000 2.168 163 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 163 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 163 G C -0.056 174.737 174.900 -0.177 0.000 0.997 163 G CA -0.748 44.250 45.100 -0.171 0.000 0.658 163 G HN 0.375 nan 8.290 nan 0.000 0.513 164 F N 1.454 121.412 119.950 0.014 0.000 2.418 164 F HA 0.466 4.993 4.527 0.000 0.000 0.341 164 F C 1.236 176.992 175.800 -0.073 0.000 1.120 164 F CA -0.292 57.692 58.000 -0.028 0.000 1.232 164 F CB 0.789 39.794 39.000 0.008 0.000 1.175 164 F HN -0.180 nan 8.300 nan 0.000 0.569 165 K N 2.251 122.683 120.400 0.052 0.000 2.312 165 K HA 0.368 4.688 4.320 0.000 0.000 0.287 165 K C -0.952 175.624 176.600 -0.039 0.000 1.062 165 K CA -0.392 55.829 56.287 -0.110 0.000 0.934 165 K CB 1.077 33.289 32.500 -0.480 0.000 1.027 165 K HN 0.302 nan 8.250 nan 0.000 0.478 166 V N 3.223 123.133 119.914 -0.006 0.000 2.394 166 V HA 0.173 4.293 4.120 0.000 0.000 0.282 166 V C 0.149 176.186 176.094 -0.095 0.000 1.031 166 V CA -0.681 61.600 62.300 -0.031 0.000 0.881 166 V CB 1.651 33.478 31.823 0.007 0.000 0.982 166 V HN 0.741 nan 8.190 nan 0.000 0.451 167 T N 4.451 118.937 114.554 -0.113 0.000 2.875 167 T HA 0.584 4.934 4.350 0.000 0.000 0.284 167 T C -0.303 174.303 174.700 -0.158 0.000 0.995 167 T CA -0.280 61.712 62.100 -0.181 0.000 1.060 167 T CB 1.603 70.389 68.868 -0.136 0.000 0.967 167 T HN 0.378 nan 8.240 nan 0.000 0.476 168 V N 2.738 122.485 119.914 -0.279 0.000 2.495 168 V HA 0.816 4.936 4.120 0.000 0.000 0.298 168 V C 0.194 176.256 176.094 -0.054 0.000 1.031 168 V CA -0.490 61.714 62.300 -0.160 0.000 0.871 168 V CB 1.852 33.360 31.823 -0.525 0.000 0.988 168 V HN 1.006 nan 8.190 nan 0.000 0.432 169 T N 2.162 116.799 114.554 0.137 0.000 2.830 169 T HA 0.709 5.059 4.350 0.000 0.000 0.322 169 T C -0.605 174.279 174.700 0.307 0.000 1.501 169 T CA 0.229 62.373 62.100 0.073 0.000 1.036 169 T CB 1.757 70.479 68.868 -0.243 0.000 1.379 169 T HN 1.763 nan 8.240 nan 0.000 0.493 170 G N 0.834 109.807 108.800 0.288 0.000 2.344 170 G HA2 0.453 4.413 3.960 0.000 0.000 0.252 170 G HA3 0.453 4.413 3.960 0.000 0.000 0.252 170 G C 0.762 175.926 174.900 0.440 0.000 1.415 170 G CA 0.507 45.818 45.100 0.352 0.000 1.224 170 G HN 1.984 nan 8.290 nan 0.000 0.616 171 G N 0.013 108.980 108.800 0.279 0.000 2.273 171 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 171 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 171 G C 0.650 175.738 174.900 0.312 0.000 1.047 171 G CA 0.530 45.786 45.100 0.260 0.000 0.869 171 G HN 1.421 nan 8.290 nan 0.000 0.502 172 L N -0.048 121.336 121.223 0.269 0.000 2.455 172 L HA 0.458 4.798 4.340 0.000 0.000 0.272 172 L C 1.013 178.034 176.870 0.252 0.000 1.174 172 L CA 0.406 55.377 54.840 0.218 0.000 0.869 172 L CB 0.844 42.976 42.059 0.122 0.000 1.130 172 L HN 0.440 nan 8.230 nan 0.000 0.474 173 A N 2.687 125.639 122.820 0.220 0.000 2.330 173 A HA 0.421 4.741 4.320 0.000 0.000 0.329 173 A C 0.468 178.078 177.584 0.043 0.000 1.135 173 A CA -0.688 51.458 52.037 0.180 0.000 0.817 173 A CB 1.163 20.224 19.000 0.101 0.000 1.269 173 A HN 0.694 nan 8.150 nan 0.000 0.469 174 L N 0.453 121.528 121.223 -0.247 0.000 2.089 174 L HA -0.173 4.167 4.340 0.000 0.000 0.213 174 L C 1.774 178.489 176.870 -0.258 0.000 1.079 174 L CA 2.501 56.995 54.840 -0.577 0.000 0.758 174 L CB -0.627 41.091 42.059 -0.568 0.000 0.891 174 L HN 0.844 nan 8.230 nan 0.000 0.433 175 E N -0.570 119.551 120.200 -0.132 0.000 2.358 175 E HA -0.113 4.237 4.350 0.000 0.000 0.195 175 E C 1.668 178.242 176.600 -0.043 0.000 1.010 175 E CA 0.791 57.145 56.400 -0.077 0.000 0.856 175 E CB -0.221 29.454 29.700 -0.042 0.000 0.795 175 E HN 0.534 nan 8.360 nan 0.000 0.504 176 D N -0.095 120.294 120.400 -0.019 0.000 2.317 176 D HA -0.049 4.591 4.640 0.000 0.000 0.211 176 D C 1.698 178.052 176.300 0.090 0.000 0.966 176 D CA 0.353 54.363 54.000 0.015 0.000 0.876 176 D CB 0.016 40.825 40.800 0.016 0.000 0.927 176 D HN 0.222 nan 8.370 nan 0.000 0.519 177 L N 0.816 122.058 121.223 0.031 0.000 2.079 177 L HA -0.144 4.196 4.340 0.000 0.000 0.210 177 L C -0.484 176.512 176.870 0.209 0.000 1.081 177 L CA 1.288 56.180 54.840 0.086 0.000 0.752 177 L CB -1.553 40.464 42.059 -0.069 0.000 0.896 177 L HN 0.068 nan 8.230 nan 0.000 0.433 178 P HA -0.129 nan 4.420 nan 0.000 0.223 178 P C 1.866 179.117 177.300 -0.081 0.000 1.151 178 P CA 0.976 64.055 63.100 -0.035 0.000 0.787 178 P CB 0.072 31.731 31.700 -0.068 0.000 0.788 179 L N -2.076 119.039 121.223 -0.179 0.000 2.137 179 L HA -0.176 4.164 4.340 0.000 0.000 0.213 179 L C 1.569 178.134 176.870 -0.507 0.000 1.085 179 L CA 1.583 56.161 54.840 -0.437 0.000 0.760 179 L CB -0.765 40.839 42.059 -0.759 0.000 0.893 179 L HN -0.031 nan 8.230 nan 0.000 0.434 180 F N -0.361 119.669 119.950 0.134 0.000 2.693 180 F HA 0.157 4.684 4.527 0.000 0.000 0.303 180 F C 1.546 177.516 175.800 0.283 0.000 1.097 180 F CA -0.297 57.867 58.000 0.272 0.000 1.330 180 F CB -0.808 38.491 39.000 0.498 0.000 1.067 180 F HN -0.195 nan 8.300 nan 0.000 0.565 181 K N 0.830 121.292 120.400 0.105 0.000 2.485 181 K HA 0.442 4.762 4.320 0.000 0.000 0.277 181 K C 1.387 177.946 176.600 -0.069 0.000 0.990 181 K CA 0.402 56.568 56.287 -0.203 0.000 0.994 181 K CB -0.740 31.600 32.500 -0.266 0.000 0.906 181 K HN 0.705 nan 8.250 nan 0.000 0.488 182 G N 0.220 108.941 108.800 -0.132 0.000 2.241 182 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 182 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 182 G C 0.277 175.276 174.900 0.165 0.000 0.998 182 G CA 0.267 45.371 45.100 0.007 0.000 0.621 182 G HN 0.919 nan 8.290 nan 0.000 0.519 183 I N 2.520 123.286 120.570 0.327 0.000 2.392 183 I HA 0.346 4.517 4.170 0.000 0.000 0.295 183 I C -1.814 174.551 176.117 0.413 0.000 0.985 183 I CA -2.459 59.036 61.300 0.324 0.000 1.221 183 I CB 1.917 40.102 38.000 0.308 0.000 1.366 183 I HN -0.133 nan 8.210 nan 0.000 0.467 184 P HA 0.125 nan 4.420 nan 0.000 0.225 184 P C -0.149 177.162 177.300 0.018 0.000 1.768 184 P CA -0.162 63.036 63.100 0.163 0.000 0.943 184 P CB -0.499 31.272 31.700 0.117 0.000 1.936 185 I N 1.381 121.902 120.570 -0.082 0.000 2.752 185 I HA -0.111 4.059 4.170 0.000 0.000 0.289 185 I C 2.159 178.084 176.117 -0.320 0.000 1.197 185 I CA 0.501 61.609 61.300 -0.320 0.000 1.432 185 I CB -0.552 37.012 38.000 -0.725 0.000 1.359 185 I HN 0.394 nan 8.210 nan 0.000 0.571 186 H N 6.111 124.984 119.070 -0.329 0.000 2.355 186 H HA 0.171 4.727 4.556 0.000 0.000 0.303 186 H C -0.345 174.833 175.328 -0.252 0.000 1.061 186 H CA 0.769 56.679 56.048 -0.229 0.000 1.368 186 H CB 0.973 30.640 29.762 -0.160 0.000 1.412 186 H HN 0.355 nan 8.280 nan 0.000 0.523 187 V N 0.933 120.598 119.914 -0.415 0.000 2.851 187 V HA 0.211 4.331 4.120 0.000 0.000 0.307 187 V C -1.303 174.487 176.094 -0.505 0.000 1.129 187 V CA -0.702 61.354 62.300 -0.406 0.000 0.932 187 V CB 2.133 33.792 31.823 -0.273 0.000 1.024 187 V HN 0.130 nan 8.190 nan 0.000 0.426 188 F N 3.809 123.599 119.950 -0.266 0.000 2.427 188 F HA 0.630 5.157 4.527 0.000 0.000 0.346 188 F C 0.282 175.924 175.800 -0.264 0.000 1.120 188 F CA -0.478 57.357 58.000 -0.276 0.000 1.033 188 F CB 1.503 40.343 39.000 -0.267 0.000 1.126 188 F HN 0.243 nan 8.300 nan 0.000 0.462 189 I N 3.356 123.884 120.570 -0.069 0.000 2.385 189 I HA 0.586 4.756 4.170 0.000 0.000 0.294 189 I C -0.204 175.801 176.117 -0.186 0.000 0.988 189 I CA -0.619 60.597 61.300 -0.139 0.000 1.265 189 I CB 1.432 39.351 38.000 -0.135 0.000 1.388 189 I HN 0.613 nan 8.210 nan 0.000 0.480 190 A N 4.190 126.843 122.820 -0.278 0.000 2.343 190 A HA 0.746 5.067 4.320 0.000 0.000 0.308 190 A C 0.267 177.747 177.584 -0.174 0.000 1.092 190 A CA -0.284 51.578 52.037 -0.291 0.000 0.751 190 A CB 1.337 19.968 19.000 -0.615 0.000 1.203 190 A HN 0.873 nan 8.150 nan 0.000 0.452 191 G N 0.838 109.585 108.800 -0.089 0.000 2.598 191 G HA2 0.104 4.065 3.960 0.000 0.000 0.225 191 G HA3 0.104 4.065 3.960 0.000 0.000 0.225 191 G C 1.210 176.096 174.900 -0.024 0.000 1.631 191 G CA 0.109 45.177 45.100 -0.054 0.000 0.821 191 G HN 0.657 nan 8.290 nan 0.000 0.610 192 R N 0.969 121.475 120.500 0.010 0.000 2.091 192 R HA -0.085 4.255 4.340 0.000 0.000 0.238 192 R C 2.988 179.316 176.300 0.046 0.000 1.136 192 R CA 1.820 57.938 56.100 0.029 0.000 0.959 192 R CB -0.320 30.008 30.300 0.047 0.000 0.856 192 R HN 0.485 nan 8.270 nan 0.000 0.437 193 S N -0.040 115.702 115.700 0.070 0.000 2.442 193 S HA -0.072 4.398 4.470 0.000 0.000 0.236 193 S C 1.827 176.509 174.600 0.137 0.000 1.007 193 S CA 0.876 59.155 58.200 0.131 0.000 0.965 193 S CB -0.181 63.160 63.200 0.235 0.000 0.773 193 S HN 0.246 nan 8.310 nan 0.000 0.504 194 I N 0.688 121.290 120.570 0.053 0.000 2.685 194 I HA 0.089 4.259 4.170 0.000 0.000 0.251 194 I C 2.934 179.063 176.117 0.020 0.000 1.102 194 I CA 0.161 61.483 61.300 0.037 0.000 1.442 194 I CB -0.126 37.848 38.000 -0.043 0.000 1.194 194 I HN 0.144 nan 8.210 nan 0.000 0.448 195 R N 0.945 121.445 120.500 0.000 0.000 2.091 195 R HA -0.165 4.175 4.340 0.000 0.000 0.238 195 R C 0.782 177.090 176.300 0.013 0.000 1.136 195 R CA 1.451 57.551 56.100 0.000 0.000 0.959 195 R CB -0.292 30.003 30.300 -0.008 0.000 0.856 195 R HN 0.360 nan 8.270 nan 0.000 0.437 196 D N -0.161 120.253 120.400 0.022 0.000 2.363 196 D HA 0.145 4.785 4.640 0.000 0.000 0.214 196 D C -0.023 176.296 176.300 0.031 0.000 1.093 196 D CA 0.037 54.052 54.000 0.025 0.000 0.837 196 D CB 0.355 41.171 40.800 0.026 0.000 0.948 196 D HN 0.148 nan 8.370 nan 0.000 0.507 197 A N 0.678 123.521 122.820 0.038 0.000 2.445 197 A HA 0.441 4.761 4.320 0.000 0.000 0.242 197 A C 1.718 179.319 177.584 0.028 0.000 1.075 197 A CA 0.319 52.380 52.037 0.040 0.000 0.777 197 A CB 0.601 19.633 19.000 0.053 0.000 1.013 197 A HN 0.150 nan 8.150 nan 0.000 0.493 198 A N 1.511 124.346 122.820 0.024 0.000 1.917 198 A HA 0.008 4.328 4.320 0.000 0.000 0.219 198 A C 1.569 179.164 177.584 0.018 0.000 1.182 198 A CA 2.227 54.275 52.037 0.019 0.000 0.633 198 A CB -0.401 18.608 19.000 0.015 0.000 0.819 198 A HN 1.414 nan 8.150 nan 0.000 0.448 199 S N -0.979 114.733 115.700 0.021 0.000 2.653 199 S HA 0.513 4.983 4.470 0.000 0.000 0.272 199 S C -2.118 172.499 174.600 0.028 0.000 1.221 199 S CA -1.467 56.745 58.200 0.021 0.000 1.149 199 S CB 1.069 64.279 63.200 0.017 0.000 1.029 199 S HN 0.065 nan 8.310 nan 0.000 0.481 200 P HA -0.105 nan 4.420 nan 0.000 0.216 200 P C 1.493 178.811 177.300 0.031 0.000 1.150 200 P CA 0.757 63.875 63.100 0.030 0.000 0.837 200 P CB 0.132 31.841 31.700 0.016 0.000 0.786 201 V N 0.182 120.110 119.914 0.022 0.000 2.295 201 V HA -0.235 3.885 4.120 0.000 0.000 0.246 201 V C 2.478 178.590 176.094 0.030 0.000 1.049 201 V CA 1.897 64.209 62.300 0.021 0.000 1.024 201 V CB -1.086 30.746 31.823 0.015 0.000 0.648 201 V HN 0.210 nan 8.190 nan 0.000 0.447 202 E N 0.235 120.452 120.200 0.028 0.000 2.072 202 E HA -0.197 4.153 4.350 0.000 0.000 0.191 202 E C 2.279 178.903 176.600 0.040 0.000 0.985 202 E CA 1.230 57.645 56.400 0.025 0.000 0.801 202 E CB -0.152 29.556 29.700 0.014 0.000 0.750 202 E HN 0.539 nan 8.360 nan 0.000 0.452 203 A N 1.501 124.358 122.820 0.062 0.000 1.892 203 A HA -0.193 4.127 4.320 0.000 0.000 0.218 203 A C 2.422 180.148 177.584 0.238 0.000 1.188 203 A CA 2.206 54.317 52.037 0.124 0.000 0.631 203 A CB -0.879 18.209 19.000 0.147 0.000 0.822 203 A HN 0.413 nan 8.150 nan 0.000 0.447 204 A N -0.554 122.367 122.820 0.168 0.000 1.877 204 A HA -0.159 4.162 4.320 0.000 0.000 0.216 204 A C 2.256 179.930 177.584 0.150 0.000 1.186 204 A CA 1.527 53.659 52.037 0.158 0.000 0.620 204 A CB -0.483 18.543 19.000 0.043 0.000 0.822 204 A HN 0.544 nan 8.150 nan 0.000 0.443 205 R N -0.649 119.902 120.500 0.086 0.000 2.096 205 R HA -0.142 4.198 4.340 0.000 0.000 0.235 205 R C 2.414 178.743 176.300 0.048 0.000 1.127 205 R CA 1.612 57.746 56.100 0.057 0.000 0.968 205 R CB -0.293 30.026 30.300 0.032 0.000 0.861 205 R HN 0.695 nan 8.270 nan 0.000 0.440 206 Q N -0.562 119.253 119.800 0.026 0.000 2.119 206 Q HA -0.116 4.225 4.340 0.000 0.000 0.201 206 Q C 1.768 177.715 176.000 -0.090 0.000 0.972 206 Q CA 1.308 57.078 55.803 -0.055 0.000 0.847 206 Q CB -0.070 28.591 28.738 -0.128 0.000 0.903 206 Q HN 0.279 nan 8.270 nan 0.000 0.433 207 F N 1.247 121.175 119.950 -0.036 0.000 2.102 207 F HA -0.203 4.324 4.527 0.000 0.000 0.298 207 F C 2.332 178.110 175.800 -0.037 0.000 1.105 207 F CA 1.237 59.202 58.000 -0.058 0.000 1.239 207 F CB 0.034 38.992 39.000 -0.071 0.000 0.991 207 F HN -0.077 nan 8.300 nan 0.000 0.474 208 K N -0.190 120.311 120.400 0.169 0.000 2.097 208 K HA -0.170 4.150 4.320 0.000 0.000 0.205 208 K C 2.218 178.867 176.600 0.082 0.000 1.050 208 K CA 1.017 57.367 56.287 0.105 0.000 0.938 208 K CB -0.270 32.273 32.500 0.071 0.000 0.718 208 K HN 0.208 nan 8.250 nan 0.000 0.442 209 R N 0.545 121.078 120.500 0.055 0.000 2.066 209 R HA -0.096 4.244 4.340 0.000 0.000 0.232 209 R C 2.467 178.793 176.300 0.042 0.000 1.131 209 R CA 1.723 57.845 56.100 0.037 0.000 0.955 209 R CB -0.250 30.056 30.300 0.010 0.000 0.851 209 R HN 0.018 nan 8.270 nan 0.000 0.432 210 S N -0.008 115.704 115.700 0.020 0.000 2.402 210 S HA -0.060 4.411 4.470 0.000 0.000 0.229 210 S C 1.902 176.584 174.600 0.136 0.000 1.021 210 S CA 0.988 59.203 58.200 0.024 0.000 0.974 210 S CB -0.172 62.992 63.200 -0.061 0.000 0.800 210 S HN 0.351 nan 8.310 nan 0.000 0.484 211 I N 1.640 122.322 120.570 0.186 0.000 2.179 211 I HA -0.157 4.013 4.170 0.000 0.000 0.242 211 I C 2.807 179.147 176.117 0.370 0.000 1.088 211 I CA 1.222 62.737 61.300 0.358 0.000 1.357 211 I CB -0.497 37.617 38.000 0.190 0.000 1.051 211 I HN 0.380 nan 8.210 nan 0.000 0.409 212 A N -0.014 122.930 122.820 0.206 0.000 1.972 212 A HA -0.255 4.065 4.320 0.000 0.000 0.219 212 A C 2.330 179.997 177.584 0.139 0.000 1.169 212 A CA 1.808 53.944 52.037 0.165 0.000 0.635 212 A CB -0.606 18.455 19.000 0.102 0.000 0.810 212 A HN 0.536 nan 8.150 nan 0.000 0.446 213 E N -0.024 120.241 120.200 0.109 0.000 2.047 213 E HA -0.150 4.201 4.350 0.000 0.000 0.191 213 E C 1.789 178.403 176.600 0.024 0.000 0.987 213 E CA 1.259 57.688 56.400 0.050 0.000 0.799 213 E CB -0.178 29.534 29.700 0.021 0.000 0.752 213 E HN 0.626 nan 8.360 nan 0.000 0.449 214 L N -0.472 120.774 121.223 0.039 0.000 2.341 214 L HA 0.061 4.401 4.340 0.000 0.000 0.214 214 L C 1.370 178.040 176.870 -0.333 0.000 1.115 214 L CA 0.159 54.869 54.840 -0.217 0.000 0.820 214 L CB -0.066 41.731 42.059 -0.437 0.000 0.944 214 L HN 0.187 nan 8.230 nan 0.000 0.452 215 W N 0.000 121.338 121.300 0.063 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.388 57.345 0.071 0.000 1.226 215 W CB 0.000 29.519 29.460 0.099 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535