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 1xi8_1_A DATA FIRST_RESID 6 DATA SEQUENCE RLTPYEEALS IVLNDLKEIE EVEYVPLKDA LGRVLAEDIV ASYDLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSFAG EDVKKGDIAL DATA SEQUENCE KKGTILRPQD LALLKALGIR KVPVKVKPKV GIIITXXXXX XXXXXXXXXX DATA SEQUENCE XXXVDTNSIM LSALVERYFG EPILYGVVPD NEDLIRSALE KAKRECDLVL DATA SEQUENCE ITGXXXXXXX XXXXXFVNLL FHGTTIRPGR PIGYGERVFV MSGYPVAVFT DATA SEQUENCE QFHLFVKHAL AKLVGAKDYE VKVRAVLEDD VPSQLGRYEF VRVMYRDGKA DATA SEQUENCE KVIKKXGSGI ISSLVQSNAY LVVPEDVEGY RRGEEVWVTL Y 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.327 176.300 0.045 0.000 0.893 6 R CA 0.000 56.121 56.100 0.035 0.000 0.921 6 R CB 0.000 30.321 30.300 0.035 0.000 0.687 7 L N 1.770 123.021 121.223 0.046 0.000 2.417 7 L HA 0.556 4.898 4.340 0.004 0.000 0.268 7 L C 0.653 177.555 176.870 0.054 0.000 1.158 7 L CA -0.706 54.169 54.840 0.058 0.000 0.819 7 L CB 1.922 44.019 42.059 0.062 0.000 1.112 7 L HN 0.598 nan 8.230 nan 0.000 0.458 8 T N 3.061 117.646 114.554 0.053 0.000 2.869 8 T HA 0.279 4.632 4.350 0.004 0.000 0.295 8 T C -2.360 172.334 174.700 -0.009 0.000 0.987 8 T CA -1.077 61.023 62.100 -0.001 0.000 1.109 8 T CB 1.059 69.884 68.868 -0.072 0.000 0.932 8 T HN 0.330 nan 8.240 nan 0.000 0.518 9 P HA 0.142 nan 4.420 nan 0.000 0.275 9 P C 0.322 177.604 177.300 -0.030 0.000 1.227 9 P CA -0.588 62.521 63.100 0.014 0.000 0.781 9 P CB 0.526 32.232 31.700 0.010 0.000 0.906 10 Y N 2.999 123.215 120.300 -0.140 0.000 2.030 10 Y HA -0.358 4.194 4.550 0.004 0.000 0.272 10 Y C 1.956 177.683 175.900 -0.288 0.000 1.185 10 Y CA 1.981 59.912 58.100 -0.281 0.000 1.120 10 Y CB -0.232 37.794 38.460 -0.724 0.000 0.955 10 Y HN 0.397 nan 8.280 nan 0.000 0.495 11 E N -0.116 119.761 120.200 -0.539 0.000 2.110 11 E HA -0.252 4.101 4.350 0.004 0.000 0.193 11 E C 2.192 178.562 176.600 -0.382 0.000 0.988 11 E CA 1.287 57.342 56.400 -0.576 0.000 0.804 11 E CB -0.182 29.343 29.700 -0.290 0.000 0.745 11 E HN 0.635 nan 8.360 nan 0.000 0.458 12 E N 0.482 120.533 120.200 -0.248 0.000 2.051 12 E HA -0.238 4.114 4.350 0.004 0.000 0.192 12 E C 2.032 178.494 176.600 -0.229 0.000 0.991 12 E CA 1.074 57.366 56.400 -0.179 0.000 0.799 12 E CB -0.081 29.549 29.700 -0.116 0.000 0.748 12 E HN 0.241 nan 8.360 nan 0.000 0.449 13 A N 1.079 123.696 122.820 -0.337 0.000 1.883 13 A HA -0.195 4.128 4.320 0.004 0.000 0.217 13 A C 2.170 179.630 177.584 -0.208 0.000 1.186 13 A CA 1.511 53.203 52.037 -0.575 0.000 0.624 13 A CB -0.796 17.797 19.000 -0.679 0.000 0.822 13 A HN 0.396 nan 8.150 nan 0.000 0.444 14 L N 0.883 121.960 121.223 -0.244 0.000 2.046 14 L HA -0.150 4.193 4.340 0.004 0.000 0.208 14 L C 2.691 179.486 176.870 -0.126 0.000 1.077 14 L CA 2.851 57.562 54.840 -0.215 0.000 0.747 14 L CB -0.580 41.019 42.059 -0.767 0.000 0.896 14 L HN 0.481 nan 8.230 nan 0.000 0.432 15 S N -1.248 114.347 115.700 -0.176 0.000 2.447 15 S HA -0.105 4.368 4.470 0.004 0.000 0.233 15 S C 2.052 176.634 174.600 -0.030 0.000 1.006 15 S CA 1.221 59.359 58.200 -0.103 0.000 0.957 15 S CB -0.861 62.271 63.200 -0.113 0.000 0.773 15 S HN 0.506 nan 8.310 nan 0.000 0.507 16 I N 2.183 122.758 120.570 0.009 0.000 2.252 16 I HA -0.157 4.016 4.170 0.004 0.000 0.245 16 I C 2.715 178.899 176.117 0.111 0.000 1.102 16 I CA 1.304 62.666 61.300 0.103 0.000 1.385 16 I CB -0.478 37.649 38.000 0.213 0.000 1.064 16 I HN 0.371 nan 8.210 nan 0.000 0.414 17 V N -0.550 119.418 119.914 0.091 0.000 2.307 17 V HA -0.202 3.921 4.120 0.004 0.000 0.245 17 V C 2.207 178.227 176.094 -0.124 0.000 1.045 17 V CA 1.423 63.611 62.300 -0.186 0.000 1.024 17 V CB -0.884 30.821 31.823 -0.197 0.000 0.651 17 V HN 0.327 nan 8.190 nan 0.000 0.449 18 L N 0.540 121.742 121.223 -0.035 0.000 2.093 18 L HA -0.092 4.250 4.340 0.004 0.000 0.208 18 L C 2.588 179.447 176.870 -0.018 0.000 1.085 18 L CA 2.296 57.121 54.840 -0.025 0.000 0.755 18 L CB -0.874 41.170 42.059 -0.026 0.000 0.904 18 L HN 0.409 nan 8.230 nan 0.000 0.435 19 N N -0.240 118.455 118.700 -0.009 0.000 2.459 19 N HA -0.179 4.563 4.740 0.004 0.000 0.181 19 N C 1.260 176.781 175.510 0.018 0.000 1.046 19 N CA 0.564 53.615 53.050 0.003 0.000 0.904 19 N CB 0.115 38.605 38.487 0.005 0.000 0.964 19 N HN 0.205 nan 8.380 nan 0.000 0.444 20 D N -0.856 119.562 120.400 0.030 0.000 2.340 20 D HA 0.094 4.736 4.640 0.004 0.000 0.220 20 D C -0.596 175.735 176.300 0.052 0.000 1.039 20 D CA 0.203 54.241 54.000 0.062 0.000 0.866 20 D CB 0.304 41.193 40.800 0.148 0.000 0.913 20 D HN 0.151 nan 8.370 nan 0.000 0.523 21 L N 0.545 121.780 121.223 0.020 0.000 2.313 21 L HA 0.585 4.928 4.340 0.004 0.000 0.283 21 L C 0.269 177.146 176.870 0.011 0.000 1.013 21 L CA -0.956 53.896 54.840 0.020 0.000 0.816 21 L CB 1.717 43.779 42.059 0.005 0.000 1.236 21 L HN -0.181 nan 8.230 nan 0.000 0.419 22 K N 2.435 122.843 120.400 0.013 0.000 2.185 22 K HA 0.353 4.675 4.320 0.004 0.000 0.269 22 K C -0.177 176.424 176.600 0.001 0.000 0.987 22 K CA -0.721 55.569 56.287 0.005 0.000 0.865 22 K CB 1.471 33.974 32.500 0.006 0.000 1.090 22 K HN 0.716 nan 8.250 nan 0.000 0.450 23 E N 2.028 122.223 120.200 -0.008 0.000 2.529 23 E HA 0.031 4.384 4.350 0.004 0.000 0.259 23 E C -0.487 176.105 176.600 -0.013 0.000 0.966 23 E CA -0.045 56.345 56.400 -0.017 0.000 0.937 23 E CB 0.075 29.760 29.700 -0.025 0.000 0.923 23 E HN 0.525 nan 8.360 nan 0.000 0.468 24 I N 4.787 125.349 120.570 -0.013 0.000 2.618 24 I HA -0.069 4.103 4.170 0.004 0.000 0.284 24 I C 0.921 177.027 176.117 -0.018 0.000 1.146 24 I CA 0.434 61.729 61.300 -0.009 0.000 1.425 24 I CB 0.611 38.608 38.000 -0.005 0.000 1.383 24 I HN 0.620 nan 8.210 nan 0.000 0.562 25 E N 5.698 125.891 120.200 -0.013 0.000 2.569 25 E HA 0.128 4.481 4.350 0.004 0.000 0.205 25 E C -0.415 176.176 176.600 -0.015 0.000 1.006 25 E CA -0.003 56.387 56.400 -0.017 0.000 0.985 25 E CB 0.243 29.936 29.700 -0.011 0.000 1.060 25 E HN 0.567 nan 8.360 nan 0.000 0.460 26 E N 1.397 121.590 120.200 -0.013 0.000 2.259 26 E HA 0.217 4.570 4.350 0.004 0.000 0.281 26 E C 0.246 176.828 176.600 -0.029 0.000 1.037 26 E CA -0.313 56.081 56.400 -0.010 0.000 0.854 26 E CB 2.084 31.784 29.700 -0.000 0.000 1.051 26 E HN -0.064 nan 8.360 nan 0.000 0.409 27 V N 0.290 120.182 119.914 -0.037 0.000 2.815 27 V HA 0.621 4.744 4.120 0.004 0.000 0.314 27 V C -0.541 175.504 176.094 -0.082 0.000 1.064 27 V CA -0.821 61.422 62.300 -0.095 0.000 0.952 27 V CB 1.850 33.576 31.823 -0.162 0.000 1.020 27 V HN 0.754 nan 8.190 nan 0.000 0.439 28 E N 2.661 122.781 120.200 -0.135 0.000 2.317 28 E HA 0.548 4.900 4.350 0.004 0.000 0.270 28 E C -2.008 174.486 176.600 -0.177 0.000 0.885 28 E CA -0.895 55.466 56.400 -0.064 0.000 0.760 28 E CB 2.142 31.841 29.700 -0.001 0.000 1.227 28 E HN 0.685 nan 8.360 nan 0.000 0.434 29 Y N 0.976 121.283 120.300 0.011 0.000 2.341 29 Y HA 0.393 4.944 4.550 0.002 0.000 0.340 29 Y C 0.065 175.972 175.900 0.013 0.000 0.997 29 Y CA -0.676 57.431 58.100 0.012 0.000 1.149 29 Y CB 1.846 40.313 38.460 0.011 0.000 1.171 29 Y HN 0.473 nan 8.280 nan 0.000 0.494 30 V N 2.280 122.264 119.914 0.117 0.000 2.789 30 V HA 0.738 4.861 4.120 0.004 0.000 0.311 30 V C -2.962 173.177 176.094 0.076 0.000 1.073 30 V CA -3.290 59.056 62.300 0.078 0.000 0.921 30 V CB 2.012 33.858 31.823 0.038 0.000 1.009 30 V HN 0.426 nan 8.190 nan 0.000 0.426 31 P HA 0.235 nan 4.420 nan 0.000 0.269 31 P C 1.073 178.399 177.300 0.044 0.000 1.217 31 P CA -0.107 63.024 63.100 0.052 0.000 0.783 31 P CB 0.633 32.357 31.700 0.040 0.000 0.898 32 L N 0.858 122.105 121.223 0.041 0.000 2.083 32 L HA -0.240 4.103 4.340 0.004 0.000 0.209 32 L C 2.654 179.541 176.870 0.028 0.000 1.083 32 L CA 2.305 57.166 54.840 0.035 0.000 0.752 32 L CB -1.077 41.002 42.059 0.033 0.000 0.899 32 L HN 0.422 nan 8.230 nan 0.000 0.433 33 K N -0.505 119.911 120.400 0.026 0.000 2.281 33 K HA -0.207 4.116 4.320 0.004 0.000 0.203 33 K C 1.334 177.946 176.600 0.021 0.000 1.046 33 K CA 1.994 58.293 56.287 0.021 0.000 0.938 33 K CB -0.525 31.987 32.500 0.019 0.000 0.737 33 K HN 0.432 nan 8.250 nan 0.000 0.458 34 D N -1.636 118.778 120.400 0.023 0.000 2.433 34 D HA 0.269 4.911 4.640 0.004 0.000 0.211 34 D C 1.621 177.935 176.300 0.023 0.000 1.114 34 D CA 0.667 54.680 54.000 0.022 0.000 0.837 34 D CB 0.587 41.400 40.800 0.022 0.000 0.984 34 D HN 0.402 nan 8.370 nan 0.000 0.505 35 A N 0.565 123.400 122.820 0.025 0.000 2.167 35 A HA 0.034 4.357 4.320 0.004 0.000 0.214 35 A C 1.095 178.695 177.584 0.027 0.000 1.151 35 A CA -0.148 51.903 52.037 0.024 0.000 0.735 35 A CB -0.273 18.742 19.000 0.024 0.000 0.802 35 A HN 0.188 nan 8.150 nan 0.000 0.467 36 L N 0.686 121.925 121.223 0.027 0.000 2.628 36 L HA 0.351 4.694 4.340 0.004 0.000 0.274 36 L C 1.316 178.208 176.870 0.038 0.000 1.209 36 L CA 1.557 56.415 54.840 0.030 0.000 0.930 36 L CB -0.375 41.699 42.059 0.024 0.000 1.183 36 L HN 0.737 nan 8.230 nan 0.000 0.492 37 G N 3.109 111.941 108.800 0.052 0.000 2.199 37 G HA2 -0.234 3.728 3.960 0.004 0.000 0.254 37 G HA3 -0.234 3.728 3.960 0.004 0.000 0.254 37 G C 0.636 175.605 174.900 0.115 0.000 0.982 37 G CA 0.176 45.324 45.100 0.079 0.000 0.632 37 G HN 0.635 nan 8.290 nan 0.000 0.529 38 R N -0.198 120.348 120.500 0.076 0.000 2.583 38 R HA 0.563 4.905 4.340 0.004 0.000 0.268 38 R C 0.159 176.479 176.300 0.034 0.000 1.101 38 R CA -0.475 55.665 56.100 0.066 0.000 1.180 38 R CB 0.807 31.125 30.300 0.031 0.000 1.128 38 R HN 0.189 nan 8.270 nan 0.000 0.568 39 V N 3.003 122.909 119.914 -0.013 0.000 2.333 39 V HA 0.092 4.215 4.120 0.004 0.000 0.274 39 V C 0.274 176.325 176.094 -0.071 0.000 1.028 39 V CA -0.853 61.401 62.300 -0.077 0.000 0.851 39 V CB 1.102 32.814 31.823 -0.185 0.000 1.000 39 V HN 0.452 nan 8.190 nan 0.000 0.456 40 L N 5.192 126.382 121.223 -0.055 0.000 2.628 40 L HA 0.097 4.440 4.340 0.004 0.000 0.274 40 L C 1.444 178.272 176.870 -0.071 0.000 1.209 40 L CA 1.103 55.910 54.840 -0.055 0.000 0.930 40 L CB 0.679 42.719 42.059 -0.031 0.000 1.183 40 L HN 0.765 nan 8.230 nan 0.000 0.492 41 A N 4.646 127.412 122.820 -0.089 0.000 2.169 41 A HA 0.103 4.426 4.320 0.004 0.000 0.212 41 A C 0.491 178.037 177.584 -0.064 0.000 1.153 41 A CA 0.999 52.982 52.037 -0.090 0.000 0.756 41 A CB -0.427 18.496 19.000 -0.128 0.000 0.813 41 A HN 0.822 nan 8.150 nan 0.000 0.471 42 E N -0.890 119.280 120.200 -0.049 0.000 2.388 42 E HA 0.301 4.654 4.350 0.004 0.000 0.280 42 E C -2.050 174.542 176.600 -0.013 0.000 1.019 42 E CA -1.069 55.315 56.400 -0.026 0.000 0.806 42 E CB 0.291 29.982 29.700 -0.016 0.000 1.246 42 E HN -0.068 nan 8.360 nan 0.000 0.443 43 D N 1.531 121.928 120.400 -0.005 0.000 2.533 43 D HA 0.134 4.777 4.640 0.004 0.000 0.236 43 D C -0.352 175.954 176.300 0.010 0.000 1.137 43 D CA 0.607 54.608 54.000 0.002 0.000 0.867 43 D CB 0.488 41.290 40.800 0.004 0.000 1.170 43 D HN 0.334 nan 8.370 nan 0.000 0.474 44 I N 2.630 123.209 120.570 0.015 0.000 2.321 44 I HA 0.126 4.299 4.170 0.004 0.000 0.291 44 I C 0.101 176.232 176.117 0.024 0.000 0.998 44 I CA -0.921 60.394 61.300 0.025 0.000 1.227 44 I CB 1.414 39.433 38.000 0.032 0.000 1.368 44 I HN 0.094 nan 8.210 nan 0.000 0.466 45 V N 4.088 124.015 119.914 0.021 0.000 2.472 45 V HA 0.788 4.910 4.120 0.004 0.000 0.290 45 V C 0.352 176.456 176.094 0.016 0.000 1.037 45 V CA -0.641 61.668 62.300 0.015 0.000 0.908 45 V CB 1.418 33.245 31.823 0.006 0.000 0.985 45 V HN 0.753 nan 8.190 nan 0.000 0.454 46 A N 3.549 126.382 122.820 0.022 0.000 2.409 46 A HA 0.543 4.866 4.320 0.004 0.000 0.262 46 A C 1.067 178.639 177.584 -0.020 0.000 1.113 46 A CA 0.101 52.159 52.037 0.035 0.000 0.790 46 A CB 0.576 19.614 19.000 0.064 0.000 1.046 46 A HN 1.140 nan 8.150 nan 0.000 0.496 47 S N 0.872 116.519 115.700 -0.089 0.000 2.558 47 S HA 0.174 4.647 4.470 0.004 0.000 0.217 47 S C -0.233 174.104 174.600 -0.438 0.000 0.975 47 S CA 0.559 58.587 58.200 -0.288 0.000 0.912 47 S CB -0.251 62.694 63.200 -0.424 0.000 0.776 47 S HN 0.688 nan 8.310 nan 0.000 0.526 48 Y N 0.737 121.046 120.300 0.015 0.000 2.630 48 Y HA 0.471 5.025 4.550 0.007 0.000 0.337 48 Y C -0.105 175.806 175.900 0.018 0.000 1.051 48 Y CA -1.465 56.645 58.100 0.016 0.000 1.121 48 Y CB 0.883 39.352 38.460 0.016 0.000 1.299 48 Y HN -0.102 nan 8.280 nan 0.000 0.498 49 D N 1.571 122.101 120.400 0.216 0.000 2.177 49 D HA 0.503 5.145 4.640 0.004 0.000 0.247 49 D C -0.638 175.729 176.300 0.112 0.000 1.063 49 D CA 0.083 54.161 54.000 0.129 0.000 0.867 49 D CB 1.421 42.281 40.800 0.100 0.000 1.168 49 D HN 0.361 nan 8.370 nan 0.000 0.445 143 F N 2.149 122.104 119.950 0.009 0.000 2.382 143 F HA 0.671 5.201 4.527 0.004 0.000 0.331 143 F C 1.393 177.200 175.800 0.012 0.000 1.121 143 F CA -0.477 57.529 58.000 0.010 0.000 1.183 143 F CB 0.743 39.749 39.000 0.010 0.000 1.207 143 F HN 0.905 nan 8.300 nan 0.000 0.555 144 A N 1.647 124.604 122.820 0.227 0.000 2.565 144 A HA 0.353 4.676 4.320 0.004 0.000 0.237 144 A C 1.253 178.909 177.584 0.119 0.000 1.053 144 A CA 0.610 52.725 52.037 0.130 0.000 0.755 144 A CB -0.918 18.142 19.000 0.100 0.000 0.980 144 A HN 1.537 nan 8.150 nan 0.000 0.506 145 G N 0.135 108.989 108.800 0.089 0.000 2.179 145 G HA2 -0.094 3.869 3.960 0.004 0.000 0.260 145 G HA3 -0.094 3.869 3.960 0.004 0.000 0.260 145 G C 0.916 175.861 174.900 0.075 0.000 0.977 145 G CA 1.424 46.572 45.100 0.079 0.000 0.641 145 G HN 1.721 nan 8.290 nan 0.000 0.533 146 E N 0.195 120.443 120.200 0.080 0.000 2.130 146 E HA -0.186 4.166 4.350 0.004 0.000 0.196 146 E C 1.886 178.511 176.600 0.042 0.000 0.998 146 E CA 2.040 58.477 56.400 0.062 0.000 0.806 146 E CB -0.521 29.200 29.700 0.035 0.000 0.738 146 E HN 0.601 nan 8.360 nan 0.000 0.459 147 D N -0.661 119.762 120.400 0.038 0.000 2.083 147 D HA -0.006 4.637 4.640 0.004 0.000 0.199 147 D C 0.406 176.730 176.300 0.039 0.000 0.980 147 D CA 1.809 55.828 54.000 0.032 0.000 0.851 147 D CB -0.129 40.688 40.800 0.028 0.000 0.997 147 D HN 0.314 nan 8.370 nan 0.000 0.449 148 V N -0.804 119.138 119.914 0.047 0.000 2.760 148 V HA 0.617 4.740 4.120 0.004 0.000 0.309 148 V C -0.798 175.333 176.094 0.060 0.000 1.077 148 V CA -0.292 62.039 62.300 0.051 0.000 0.910 148 V CB 1.419 33.275 31.823 0.054 0.000 1.008 148 V HN 0.311 nan 8.190 nan 0.000 0.424 149 K N 4.567 124.999 120.400 0.053 0.000 2.164 149 K HA 0.627 4.949 4.320 0.004 0.000 0.258 149 K C 0.044 176.670 176.600 0.043 0.000 0.951 149 K CA -0.775 55.543 56.287 0.052 0.000 0.844 149 K CB 1.177 33.704 32.500 0.044 0.000 1.099 149 K HN 0.811 nan 8.250 nan 0.000 0.435 150 K N 0.507 120.932 120.400 0.041 0.000 2.510 150 K HA -0.010 4.313 4.320 0.004 0.000 0.272 150 K C 1.206 177.811 176.600 0.008 0.000 1.025 150 K CA 2.126 58.423 56.287 0.017 0.000 1.134 150 K CB -0.095 32.408 32.500 0.006 0.000 0.827 150 K HN 1.277 nan 8.250 nan 0.000 0.485 151 G N 2.841 111.640 108.800 -0.001 0.000 2.199 151 G HA2 -0.220 3.742 3.960 0.004 0.000 0.254 151 G HA3 -0.220 3.742 3.960 0.004 0.000 0.254 151 G C 0.005 174.908 174.900 0.006 0.000 0.982 151 G CA 0.147 45.246 45.100 -0.001 0.000 0.632 151 G HN 0.664 nan 8.290 nan 0.000 0.529 152 D N 0.707 121.116 120.400 0.014 0.000 2.313 152 D HA 0.448 5.091 4.640 0.004 0.000 0.247 152 D C 1.407 177.718 176.300 0.018 0.000 1.094 152 D CA -0.157 53.854 54.000 0.017 0.000 0.925 152 D CB 0.944 41.758 40.800 0.023 0.000 1.188 152 D HN 0.636 nan 8.370 nan 0.000 0.430 153 I N -0.723 119.857 120.570 0.017 0.000 2.421 153 I HA 0.274 4.447 4.170 0.004 0.000 0.291 153 I C 0.915 177.045 176.117 0.022 0.000 1.089 153 I CA -0.560 60.751 61.300 0.017 0.000 1.354 153 I CB 1.144 39.151 38.000 0.013 0.000 1.413 153 I HN 0.212 nan 8.210 nan 0.000 0.513 154 A N 7.637 130.474 122.820 0.027 0.000 1.898 154 A HA 0.305 4.627 4.320 0.004 0.000 0.214 154 A C 0.954 178.554 177.584 0.027 0.000 1.183 154 A CA 0.784 52.840 52.037 0.031 0.000 0.622 154 A CB -0.090 18.935 19.000 0.041 0.000 0.824 154 A HN 0.753 nan 8.150 nan 0.000 0.444 155 L N -0.408 120.829 121.223 0.023 0.000 2.455 155 L HA 0.344 4.687 4.340 0.004 0.000 0.264 155 L C -0.822 176.056 176.870 0.012 0.000 0.968 155 L CA -0.748 54.103 54.840 0.019 0.000 0.827 155 L CB 2.322 44.393 42.059 0.020 0.000 1.317 155 L HN 0.043 nan 8.230 nan 0.000 0.407 156 K N 1.995 122.400 120.400 0.009 0.000 2.218 156 K HA 0.259 4.582 4.320 0.004 0.000 0.276 156 K C -0.229 176.368 176.600 -0.006 0.000 1.022 156 K CA -0.713 55.575 56.287 0.003 0.000 0.946 156 K CB 1.395 33.898 32.500 0.004 0.000 1.000 156 K HN 0.420 nan 8.250 nan 0.000 0.468 157 K N 0.578 120.971 120.400 -0.011 0.000 2.550 157 K HA -0.142 4.181 4.320 0.004 0.000 0.280 157 K C 0.723 177.305 176.600 -0.031 0.000 0.987 157 K CA 1.418 57.691 56.287 -0.024 0.000 1.048 157 K CB 0.027 32.512 32.500 -0.024 0.000 0.879 157 K HN 0.862 nan 8.250 nan 0.000 0.491 158 G N 2.413 111.183 108.800 -0.050 0.000 2.175 158 G HA2 -0.227 3.735 3.960 0.004 0.000 0.244 158 G HA3 -0.227 3.735 3.960 0.004 0.000 0.244 158 G C 0.118 174.986 174.900 -0.054 0.000 0.982 158 G CA 0.235 45.294 45.100 -0.068 0.000 0.641 158 G HN 0.654 nan 8.290 nan 0.000 0.527 159 T N 1.610 116.147 114.554 -0.027 0.000 2.853 159 T HA 0.433 4.786 4.350 0.004 0.000 0.298 159 T C 0.986 175.685 174.700 -0.002 0.000 0.978 159 T CA 0.209 62.307 62.100 -0.002 0.000 1.152 159 T CB 0.813 69.686 68.868 0.009 0.000 0.914 159 T HN 0.308 nan 8.240 nan 0.000 0.539 160 I N 4.806 125.396 120.570 0.033 0.000 2.329 160 I HA 0.136 4.309 4.170 0.004 0.000 0.295 160 I C 0.438 176.596 176.117 0.069 0.000 1.109 160 I CA -0.370 60.975 61.300 0.074 0.000 1.297 160 I CB 0.097 38.199 38.000 0.170 0.000 1.433 160 I HN 0.401 nan 8.210 nan 0.000 0.509 161 L N 7.547 128.801 121.223 0.051 0.000 2.513 161 L HA 0.160 4.502 4.340 0.004 0.000 0.272 161 L C 0.620 177.518 176.870 0.046 0.000 1.187 161 L CA 0.394 55.259 54.840 0.041 0.000 0.895 161 L CB -0.093 41.984 42.059 0.031 0.000 1.147 161 L HN 0.612 nan 8.230 nan 0.000 0.483 162 R N 3.652 124.176 120.500 0.041 0.000 2.875 162 R HA 0.358 4.701 4.340 0.004 0.000 0.251 162 R C -1.657 174.661 176.300 0.031 0.000 1.123 162 R CA -1.693 54.430 56.100 0.038 0.000 1.064 162 R CB 0.534 30.858 30.300 0.040 0.000 1.205 162 R HN 0.237 nan 8.270 nan 0.000 0.503 163 P HA -0.263 nan 4.420 nan 0.000 0.216 163 P C 0.898 178.211 177.300 0.022 0.000 1.153 163 P CA 1.405 64.519 63.100 0.023 0.000 0.858 163 P CB 0.197 31.909 31.700 0.021 0.000 0.789 164 Q N -0.861 118.953 119.800 0.022 0.000 2.245 164 Q HA -0.121 4.222 4.340 0.004 0.000 0.201 164 Q C 1.158 177.172 176.000 0.023 0.000 0.955 164 Q CA 1.375 57.190 55.803 0.021 0.000 0.870 164 Q CB -1.115 27.635 28.738 0.020 0.000 0.945 164 Q HN 0.250 nan 8.270 nan 0.000 0.461 165 D N 1.620 122.036 120.400 0.026 0.000 2.117 165 D HA -0.047 4.595 4.640 0.004 0.000 0.198 165 D C 2.254 178.570 176.300 0.027 0.000 0.982 165 D CA 0.900 54.916 54.000 0.027 0.000 0.828 165 D CB -0.077 40.740 40.800 0.028 0.000 0.967 165 D HN 0.263 nan 8.370 nan 0.000 0.464 166 L N 0.688 121.927 121.223 0.026 0.000 2.093 166 L HA -0.086 4.256 4.340 0.004 0.000 0.208 166 L C 2.576 179.461 176.870 0.025 0.000 1.085 166 L CA 0.950 55.806 54.840 0.026 0.000 0.755 166 L CB -0.493 41.581 42.059 0.025 0.000 0.904 166 L HN -0.041 nan 8.230 nan 0.000 0.435 167 A N 0.148 122.981 122.820 0.021 0.000 1.933 167 A HA -0.206 4.116 4.320 0.004 0.000 0.218 167 A C 2.219 179.815 177.584 0.019 0.000 1.175 167 A CA 1.531 53.578 52.037 0.017 0.000 0.628 167 A CB -0.557 18.452 19.000 0.014 0.000 0.814 167 A HN 0.317 nan 8.150 nan 0.000 0.444 168 L N -0.302 120.935 121.223 0.024 0.000 2.109 168 L HA -0.015 4.328 4.340 0.004 0.000 0.207 168 L C 2.232 179.124 176.870 0.037 0.000 1.086 168 L CA 1.433 56.290 54.840 0.028 0.000 0.760 168 L CB -0.560 41.517 42.059 0.030 0.000 0.910 168 L HN 0.396 nan 8.230 nan 0.000 0.437 169 L N -0.567 120.679 121.223 0.038 0.000 2.042 169 L HA -0.248 4.095 4.340 0.004 0.000 0.210 169 L C 2.590 179.488 176.870 0.047 0.000 1.076 169 L CA 1.569 56.437 54.840 0.047 0.000 0.749 169 L CB -0.615 41.471 42.059 0.045 0.000 0.893 169 L HN 0.234 nan 8.230 nan 0.000 0.432 170 K N 0.510 120.930 120.400 0.033 0.000 2.063 170 K HA -0.151 4.172 4.320 0.004 0.000 0.208 170 K C 2.039 178.646 176.600 0.012 0.000 1.048 170 K CA 1.523 57.825 56.287 0.024 0.000 0.928 170 K CB -0.330 32.179 32.500 0.014 0.000 0.713 170 K HN 0.248 nan 8.250 nan 0.000 0.442 171 A N 0.285 123.111 122.820 0.009 0.000 1.933 171 A HA -0.084 4.239 4.320 0.004 0.000 0.218 171 A C 2.018 179.598 177.584 -0.008 0.000 1.175 171 A CA 1.429 53.457 52.037 -0.015 0.000 0.628 171 A CB -0.526 18.471 19.000 -0.004 0.000 0.814 171 A HN 0.330 nan 8.150 nan 0.000 0.444 172 L N -1.421 119.840 121.223 0.065 0.000 2.554 172 L HA 0.176 4.518 4.340 0.004 0.000 0.226 172 L C 1.549 178.546 176.870 0.211 0.000 1.137 172 L CA 0.530 55.472 54.840 0.170 0.000 0.863 172 L CB -0.146 42.000 42.059 0.146 0.000 0.985 172 L HN 0.597 nan 8.230 nan 0.000 0.451 173 G N 1.053 109.922 108.800 0.115 0.000 2.149 173 G HA2 -0.266 3.697 3.960 0.004 0.000 0.235 173 G HA3 -0.266 3.697 3.960 0.004 0.000 0.235 173 G C 0.132 175.093 174.900 0.101 0.000 1.018 173 G CA -0.311 44.857 45.100 0.113 0.000 0.728 173 G HN 0.309 nan 8.290 nan 0.000 0.508 174 I N 0.882 121.505 120.570 0.088 0.000 2.318 174 I HA 0.356 4.529 4.170 0.004 0.000 0.285 174 I C 1.976 178.139 176.117 0.075 0.000 1.127 174 I CA 0.041 61.392 61.300 0.085 0.000 1.243 174 I CB 0.169 38.223 38.000 0.090 0.000 1.498 174 I HN 0.254 nan 8.210 nan 0.000 0.535 175 R N 4.005 124.544 120.500 0.065 0.000 2.120 175 R HA -0.024 4.318 4.340 0.004 0.000 0.234 175 R C 1.203 177.546 176.300 0.072 0.000 1.123 175 R CA 1.828 57.961 56.100 0.056 0.000 0.975 175 R CB -0.995 29.330 30.300 0.041 0.000 0.866 175 R HN 0.521 nan 8.270 nan 0.000 0.446 176 K N 0.791 121.251 120.400 0.101 0.000 2.425 176 K HA 0.646 4.968 4.320 0.004 0.000 0.259 176 K C -0.729 176.021 176.600 0.250 0.000 0.978 176 K CA -0.251 56.135 56.287 0.166 0.000 0.883 176 K CB 1.010 33.610 32.500 0.167 0.000 1.110 176 K HN 0.260 nan 8.250 nan 0.000 0.436 177 V N 4.376 124.383 119.914 0.155 0.000 2.432 177 V HA 0.374 4.497 4.120 0.004 0.000 0.275 177 V C -2.094 173.955 176.094 -0.074 0.000 1.043 177 V CA -2.205 60.142 62.300 0.077 0.000 0.925 177 V CB 1.282 33.123 31.823 0.029 0.000 0.985 177 V HN 0.792 nan 8.190 nan 0.000 0.466 178 P HA 0.192 nan 4.420 nan 0.000 0.274 178 P C -0.492 176.624 177.300 -0.306 0.000 1.291 178 P CA 0.225 62.948 63.100 -0.630 0.000 0.815 178 P CB 0.906 32.283 31.700 -0.539 0.000 0.897 179 V N 1.403 121.158 119.914 -0.265 0.000 2.919 179 V HA 0.560 4.683 4.120 0.004 0.000 0.316 179 V C 0.134 176.151 176.094 -0.129 0.000 1.077 179 V CA -1.280 60.934 62.300 -0.142 0.000 0.977 179 V CB 2.067 33.844 31.823 -0.077 0.000 1.039 179 V HN 0.136 nan 8.190 nan 0.000 0.441 180 K N 1.632 121.979 120.400 -0.089 0.000 2.350 180 K HA 0.379 4.702 4.320 0.004 0.000 0.279 180 K C -0.481 176.095 176.600 -0.039 0.000 1.027 180 K CA -0.242 56.004 56.287 -0.068 0.000 0.969 180 K CB 1.652 34.112 32.500 -0.067 0.000 0.954 180 K HN 0.642 nan 8.250 nan 0.000 0.474 181 V N 4.351 124.248 119.914 -0.029 0.000 2.529 181 V HA -0.025 4.098 4.120 0.004 0.000 0.292 181 V C 0.818 176.918 176.094 0.011 0.000 1.028 181 V CA -0.051 62.246 62.300 -0.005 0.000 1.074 181 V CB -0.074 31.749 31.823 0.000 0.000 0.958 181 V HN 0.563 nan 8.190 nan 0.000 0.481 182 K N 6.846 127.262 120.400 0.027 0.000 2.491 182 K HA 0.098 4.420 4.320 0.004 0.000 0.279 182 K C -2.201 174.429 176.600 0.050 0.000 1.026 182 K CA -0.972 55.345 56.287 0.050 0.000 1.070 182 K CB 0.113 32.647 32.500 0.057 0.000 0.887 182 K HN 0.471 nan 8.250 nan 0.000 0.481 183 P HA -0.018 nan 4.420 nan 0.000 0.265 183 P C -0.888 176.453 177.300 0.069 0.000 1.193 183 P CA 0.247 63.385 63.100 0.063 0.000 0.765 183 P CB 0.503 32.248 31.700 0.074 0.000 0.823 184 K N 1.645 122.083 120.400 0.063 0.000 2.234 184 K HA 0.398 4.721 4.320 0.004 0.000 0.282 184 K C -0.590 176.061 176.600 0.085 0.000 1.039 184 K CA -0.702 55.623 56.287 0.064 0.000 0.928 184 K CB 0.927 33.461 32.500 0.057 0.000 1.039 184 K HN 0.190 nan 8.250 nan 0.000 0.470 185 V N 2.806 122.772 119.914 0.086 0.000 2.326 185 V HA 0.264 4.387 4.120 0.004 0.000 0.281 185 V C 0.419 176.584 176.094 0.118 0.000 1.015 185 V CA -1.042 61.325 62.300 0.112 0.000 0.823 185 V CB 1.365 33.259 31.823 0.118 0.000 1.009 185 V HN 0.930 nan 8.190 nan 0.000 0.436 186 G N 5.008 113.914 108.800 0.178 0.000 2.406 186 G HA2 0.554 4.517 3.960 0.004 0.000 0.251 186 G HA3 0.554 4.517 3.960 0.004 0.000 0.251 186 G C -0.516 174.514 174.900 0.217 0.000 1.271 186 G CA -0.202 45.072 45.100 0.290 0.000 0.859 186 G HN 0.657 nan 8.290 nan 0.000 0.540 187 I N 2.620 123.312 120.570 0.203 0.000 2.411 187 I HA 0.325 4.497 4.170 0.004 0.000 0.284 187 I C -0.325 175.888 176.117 0.161 0.000 1.012 187 I CA -0.378 61.000 61.300 0.131 0.000 1.119 187 I CB 1.592 39.625 38.000 0.055 0.000 1.261 187 I HN 0.217 nan 8.210 nan 0.000 0.448 188 I N 6.999 127.634 120.570 0.108 0.000 2.404 188 I HA 0.482 4.655 4.170 0.004 0.000 0.293 188 I C -0.463 175.659 176.117 0.009 0.000 0.992 188 I CA -0.575 60.763 61.300 0.064 0.000 1.149 188 I CB 2.073 40.066 38.000 -0.011 0.000 1.315 188 I HN 0.397 nan 8.210 nan 0.000 0.446 189 I N 4.981 125.553 120.570 0.003 0.000 2.406 189 I HA 0.332 4.505 4.170 0.004 0.000 0.290 189 I C 0.205 176.302 176.117 -0.035 0.000 0.999 189 I CA -0.136 61.153 61.300 -0.019 0.000 1.124 189 I CB 2.065 40.059 38.000 -0.010 0.000 1.289 189 I HN 0.545 nan 8.210 nan 0.000 0.441 210 D N 1.185 121.586 120.400 0.003 0.000 2.373 210 D HA 0.578 5.220 4.640 0.004 0.000 0.227 210 D C 0.922 177.221 176.300 -0.000 0.000 1.091 210 D CA 0.627 54.627 54.000 -0.000 0.000 0.840 210 D CB 1.907 42.705 40.800 -0.004 0.000 1.060 210 D HN 1.057 nan 8.370 nan 0.000 0.502 211 T N 0.596 115.152 114.554 0.003 0.000 3.022 211 T HA 0.053 4.406 4.350 0.004 0.000 0.250 211 T C 1.173 175.873 174.700 -0.001 0.000 1.060 211 T CA -0.087 62.014 62.100 0.002 0.000 1.013 211 T CB 0.178 69.050 68.868 0.007 0.000 0.982 211 T HN 0.110 nan 8.240 nan 0.000 0.508 212 N N 1.932 120.631 118.700 -0.001 0.000 2.216 212 N HA -0.024 4.719 4.740 0.004 0.000 0.183 212 N C 2.057 177.560 175.510 -0.012 0.000 1.017 212 N CA 1.222 54.270 53.050 -0.003 0.000 0.861 212 N CB -0.462 38.022 38.487 -0.004 0.000 0.986 212 N HN 0.468 nan 8.380 nan 0.000 0.428 213 S N 1.542 117.235 115.700 -0.012 0.000 2.359 213 S HA -0.113 4.360 4.470 0.004 0.000 0.223 213 S C 2.013 176.598 174.600 -0.026 0.000 1.039 213 S CA 1.374 59.565 58.200 -0.015 0.000 1.042 213 S CB -0.291 62.902 63.200 -0.013 0.000 0.915 213 S HN 0.431 nan 8.310 nan 0.000 0.439 214 I N -1.215 119.341 120.570 -0.025 0.000 2.439 214 I HA 0.028 4.200 4.170 0.004 0.000 0.251 214 I C 2.541 178.633 176.117 -0.042 0.000 1.139 214 I CA 1.320 62.601 61.300 -0.031 0.000 1.438 214 I CB -0.461 37.525 38.000 -0.023 0.000 1.085 214 I HN 0.331 nan 8.210 nan 0.000 0.427 215 M N 1.310 120.888 119.600 -0.037 0.000 2.099 215 M HA -0.109 4.374 4.480 0.004 0.000 0.262 215 M C 2.252 178.485 176.300 -0.112 0.000 1.067 215 M CA 1.915 57.188 55.300 -0.046 0.000 1.124 215 M CB -0.025 32.570 32.600 -0.008 0.000 1.353 215 M HN 0.318 nan 8.290 nan 0.000 0.410 216 L N -1.006 120.153 121.223 -0.106 0.000 2.056 216 L HA -0.190 4.152 4.340 0.004 0.000 0.207 216 L C 2.668 179.449 176.870 -0.147 0.000 1.078 216 L CA 1.280 56.026 54.840 -0.156 0.000 0.749 216 L CB -0.667 41.358 42.059 -0.056 0.000 0.901 216 L HN 0.374 nan 8.230 nan 0.000 0.433 217 S N -0.277 115.371 115.700 -0.087 0.000 2.359 217 S HA -0.225 4.247 4.470 0.004 0.000 0.224 217 S C 2.093 176.640 174.600 -0.090 0.000 1.035 217 S CA 1.448 59.608 58.200 -0.068 0.000 1.018 217 S CB -0.087 63.083 63.200 -0.051 0.000 0.876 217 S HN 0.454 nan 8.310 nan 0.000 0.448 218 A N 1.118 123.874 122.820 -0.106 0.000 1.897 218 A HA 0.130 4.453 4.320 0.004 0.000 0.215 218 A C 2.204 179.682 177.584 -0.176 0.000 1.181 218 A CA 1.212 53.182 52.037 -0.112 0.000 0.620 218 A CB -0.748 18.202 19.000 -0.082 0.000 0.821 218 A HN 0.560 nan 8.150 nan 0.000 0.443 219 L N -0.751 120.289 121.223 -0.305 0.000 2.042 219 L HA -0.182 4.161 4.340 0.004 0.000 0.210 219 L C 2.584 179.262 176.870 -0.321 0.000 1.076 219 L CA 1.522 56.015 54.840 -0.579 0.000 0.749 219 L CB -0.549 40.665 42.059 -1.407 0.000 0.893 219 L HN 0.353 nan 8.230 nan 0.000 0.432 220 V N -0.161 119.661 119.914 -0.153 0.000 2.358 220 V HA -0.269 3.853 4.120 0.004 0.000 0.246 220 V C 2.497 178.600 176.094 0.016 0.000 1.047 220 V CA 2.182 64.539 62.300 0.096 0.000 1.035 220 V CB -0.024 31.865 31.823 0.110 0.000 0.658 220 V HN 0.577 nan 8.190 nan 0.000 0.452 221 E N 0.975 121.144 120.200 -0.052 0.000 2.070 221 E HA -0.318 4.035 4.350 0.004 0.000 0.197 221 E C 2.372 178.880 176.600 -0.154 0.000 1.004 221 E CA 2.386 58.741 56.400 -0.075 0.000 0.805 221 E CB -0.570 29.085 29.700 -0.076 0.000 0.744 221 E HN 0.636 nan 8.360 nan 0.000 0.451 222 R N -1.398 118.968 120.500 -0.222 0.000 2.148 222 R HA -0.103 4.239 4.340 0.004 0.000 0.227 222 R C 0.327 176.142 176.300 -0.809 0.000 1.103 222 R CA 1.084 56.920 56.100 -0.439 0.000 0.983 222 R CB -0.068 29.973 30.300 -0.432 0.000 0.874 222 R HN 0.242 nan 8.270 nan 0.000 0.451 223 Y N 0.063 120.148 120.300 -0.358 0.000 2.602 223 Y HA 0.232 4.786 4.550 0.006 0.000 0.373 223 Y C -0.622 174.939 175.900 -0.565 0.000 0.960 223 Y CA -0.778 56.880 58.100 -0.737 0.000 1.281 223 Y CB 0.158 38.445 38.460 -0.288 0.000 1.308 223 Y HN 0.025 nan 8.280 nan 0.000 0.595 224 F N -2.842 117.151 119.950 0.072 0.000 2.496 224 F HA -0.250 4.279 4.527 0.003 0.000 0.523 224 F C 1.317 177.137 175.800 0.032 0.000 0.526 224 F CA 0.333 58.354 58.000 0.036 0.000 1.272 224 F CB -1.661 37.351 39.000 0.020 0.000 1.968 224 F HN 0.317 nan 8.300 nan 0.000 0.263 225 G N 0.027 108.925 108.800 0.162 0.000 2.522 225 G HA2 0.519 4.481 3.960 0.004 0.000 0.304 225 G HA3 0.519 4.481 3.960 0.004 0.000 0.304 225 G C -0.845 174.097 174.900 0.069 0.000 1.210 225 G CA -0.089 45.082 45.100 0.119 0.000 0.960 225 G HN 0.305 nan 8.290 nan 0.000 0.497 226 E N 0.701 120.935 120.200 0.057 0.000 2.114 226 E HA 0.367 4.720 4.350 0.004 0.000 0.266 226 E C -2.475 174.137 176.600 0.021 0.000 0.896 226 E CA -2.183 54.234 56.400 0.029 0.000 0.750 226 E CB 2.162 31.876 29.700 0.024 0.000 1.121 226 E HN 0.174 nan 8.360 nan 0.000 0.413 227 P HA 0.225 nan 4.420 nan 0.000 0.280 227 P C -0.614 176.655 177.300 -0.051 0.000 1.244 227 P CA -0.082 63.012 63.100 -0.010 0.000 0.784 227 P CB 0.927 32.615 31.700 -0.021 0.000 0.913 228 I N 3.548 124.069 120.570 -0.082 0.000 2.439 228 I HA 0.279 4.452 4.170 0.004 0.000 0.283 228 I C 0.035 175.946 176.117 -0.343 0.000 1.023 228 I CA -0.792 60.379 61.300 -0.215 0.000 1.100 228 I CB 1.502 39.369 38.000 -0.222 0.000 1.238 228 I HN 0.077 nan 8.210 nan 0.000 0.445 229 L N 6.287 127.318 121.223 -0.320 0.000 2.290 229 L HA 0.238 4.581 4.340 0.004 0.000 0.284 229 L C -0.107 176.540 176.870 -0.371 0.000 1.078 229 L CA -0.136 54.557 54.840 -0.245 0.000 0.815 229 L CB 0.595 42.580 42.059 -0.124 0.000 1.162 229 L HN 0.574 nan 8.230 nan 0.000 0.435 230 Y N 1.665 121.958 120.300 -0.011 0.000 2.467 230 Y HA 0.333 4.886 4.550 0.005 0.000 0.250 230 Y C 1.408 177.297 175.900 -0.017 0.000 1.155 230 Y CA 0.324 58.416 58.100 -0.014 0.000 1.249 230 Y CB 0.300 38.749 38.460 -0.018 0.000 1.146 230 Y HN 0.832 nan 8.280 nan 0.000 0.524 231 G N 0.600 109.448 108.800 0.080 0.000 2.642 231 G HA2 -0.198 3.764 3.960 0.004 0.000 0.231 231 G HA3 -0.198 3.764 3.960 0.004 0.000 0.231 231 G C -0.512 174.413 174.900 0.040 0.000 1.338 231 G CA -0.546 44.580 45.100 0.043 0.000 0.883 231 G HN 0.605 nan 8.290 nan 0.000 0.570 232 V N -1.472 118.454 119.914 0.021 0.000 2.567 232 V HA 0.848 4.970 4.120 0.004 0.000 0.289 232 V C 0.814 176.912 176.094 0.007 0.000 1.049 232 V CA 0.101 62.406 62.300 0.008 0.000 0.969 232 V CB 1.112 32.935 31.823 0.000 0.000 0.995 232 V HN 2.282 nan 8.190 nan 0.000 0.471 233 V N 2.104 122.013 119.914 -0.008 0.000 2.656 233 V HA 0.770 4.893 4.120 0.004 0.000 0.307 233 V C -2.486 173.598 176.094 -0.016 0.000 1.051 233 V CA -2.222 60.071 62.300 -0.012 0.000 0.893 233 V CB 1.402 33.208 31.823 -0.028 0.000 0.999 233 V HN 0.887 nan 8.190 nan 0.000 0.426 234 P HA 0.067 nan 4.420 nan 0.000 0.267 234 P C 0.051 177.350 177.300 -0.001 0.000 1.201 234 P CA 0.346 63.445 63.100 -0.001 0.000 0.775 234 P CB 0.469 32.173 31.700 0.006 0.000 0.854 235 D N 0.455 120.858 120.400 0.004 0.000 2.490 235 D HA -0.106 4.536 4.640 0.004 0.000 0.255 235 D C -0.038 176.288 176.300 0.044 0.000 1.248 235 D CA -0.007 54.001 54.000 0.013 0.000 0.887 235 D CB -0.957 39.851 40.800 0.014 0.000 0.978 235 D HN 0.108 nan 8.370 nan 0.000 0.491 236 N N 1.504 120.228 118.700 0.040 0.000 2.458 236 N HA -0.062 4.681 4.740 0.004 0.000 0.270 236 N C 0.764 176.338 175.510 0.106 0.000 1.102 236 N CA -0.080 53.004 53.050 0.056 0.000 0.967 236 N CB 1.267 39.775 38.487 0.034 0.000 1.078 236 N HN 0.243 nan 8.380 nan 0.000 0.471 237 E N 2.961 123.243 120.200 0.137 0.000 2.077 237 E HA -0.221 4.132 4.350 0.004 0.000 0.193 237 E C 0.170 176.892 176.600 0.203 0.000 0.989 237 E CA 1.571 58.114 56.400 0.237 0.000 0.800 237 E CB 0.237 29.971 29.700 0.057 0.000 0.746 237 E HN 0.632 nan 8.360 nan 0.000 0.452 238 D N 0.257 120.709 120.400 0.087 0.000 2.097 238 D HA -0.152 4.491 4.640 0.004 0.000 0.195 238 D C 1.984 178.323 176.300 0.065 0.000 0.989 238 D CA 1.080 55.114 54.000 0.057 0.000 0.827 238 D CB -0.051 40.763 40.800 0.023 0.000 0.966 238 D HN 0.186 nan 8.370 nan 0.000 0.456 239 L N 0.241 121.496 121.223 0.053 0.000 2.141 239 L HA -0.093 4.250 4.340 0.004 0.000 0.209 239 L C 2.243 179.120 176.870 0.012 0.000 1.094 239 L CA 0.607 55.462 54.840 0.025 0.000 0.763 239 L CB -0.299 41.768 42.059 0.014 0.000 0.908 239 L HN 0.129 nan 8.230 nan 0.000 0.437 240 I N -0.101 120.494 120.570 0.041 0.000 2.202 240 I HA -0.300 3.872 4.170 0.004 0.000 0.242 240 I C 3.353 179.467 176.117 -0.005 0.000 1.091 240 I CA 1.343 62.608 61.300 -0.059 0.000 1.368 240 I CB -0.574 37.292 38.000 -0.225 0.000 1.058 240 I HN 0.222 nan 8.210 nan 0.000 0.410 241 R N 1.109 121.738 120.500 0.215 0.000 2.080 241 R HA -0.215 4.128 4.340 0.004 0.000 0.236 241 R C 2.383 178.704 176.300 0.036 0.000 1.137 241 R CA 2.319 58.534 56.100 0.191 0.000 0.943 241 R CB -2.038 28.356 30.300 0.157 0.000 0.846 241 R HN 0.645 nan 8.270 nan 0.000 0.431 242 S N 0.023 115.728 115.700 0.008 0.000 2.371 242 S HA 0.141 4.614 4.470 0.004 0.000 0.224 242 S C 2.544 177.093 174.600 -0.085 0.000 1.029 242 S CA 1.097 59.277 58.200 -0.032 0.000 0.978 242 S CB -0.449 62.738 63.200 -0.022 0.000 0.833 242 S HN 0.889 nan 8.310 nan 0.000 0.466 243 A N 2.146 124.907 122.820 -0.099 0.000 1.908 243 A HA 0.047 4.370 4.320 0.004 0.000 0.218 243 A C 2.305 179.729 177.584 -0.266 0.000 1.181 243 A CA 1.491 53.419 52.037 -0.180 0.000 0.627 243 A CB -0.923 17.993 19.000 -0.140 0.000 0.818 243 A HN 0.517 nan 8.150 nan 0.000 0.445 244 L N -0.783 120.324 121.223 -0.193 0.000 1.994 244 L HA -0.173 4.170 4.340 0.004 0.000 0.208 244 L C 2.738 179.506 176.870 -0.169 0.000 1.071 244 L CA 1.390 56.117 54.840 -0.188 0.000 0.745 244 L CB -0.522 41.456 42.059 -0.136 0.000 0.892 244 L HN 0.322 nan 8.230 nan 0.000 0.431 245 E N 0.117 120.247 120.200 -0.116 0.000 2.118 245 E HA -0.278 4.074 4.350 0.004 0.000 0.195 245 E C 2.010 178.541 176.600 -0.115 0.000 0.992 245 E CA 1.183 57.528 56.400 -0.092 0.000 0.804 245 E CB -0.216 29.450 29.700 -0.057 0.000 0.741 245 E HN 0.376 nan 8.360 nan 0.000 0.458 246 K N 0.363 120.665 120.400 -0.163 0.000 2.026 246 K HA -0.087 4.236 4.320 0.004 0.000 0.208 246 K C 2.062 178.522 176.600 -0.234 0.000 1.048 246 K CA 1.246 57.426 56.287 -0.178 0.000 0.929 246 K CB -0.052 32.320 32.500 -0.213 0.000 0.713 246 K HN 0.076 nan 8.250 nan 0.000 0.439 247 A N 1.516 124.085 122.820 -0.418 0.000 1.898 247 A HA -0.141 4.182 4.320 0.004 0.000 0.216 247 A C 1.874 179.407 177.584 -0.085 0.000 1.181 247 A CA 1.421 53.255 52.037 -0.338 0.000 0.620 247 A CB -0.319 18.419 19.000 -0.437 0.000 0.819 247 A HN 0.274 nan 8.150 nan 0.000 0.442 248 K N -0.419 119.922 120.400 -0.098 0.000 2.103 248 K HA -0.158 4.165 4.320 0.004 0.000 0.207 248 K C 2.188 178.773 176.600 -0.025 0.000 1.048 248 K CA 1.471 57.727 56.287 -0.053 0.000 0.930 248 K CB -0.208 32.251 32.500 -0.067 0.000 0.716 248 K HN 0.430 nan 8.250 nan 0.000 0.444 249 R N 0.736 121.218 120.500 -0.029 0.000 2.115 249 R HA -0.104 4.239 4.340 0.004 0.000 0.230 249 R C 1.698 178.011 176.300 0.022 0.000 1.111 249 R CA 1.178 57.274 56.100 -0.006 0.000 0.976 249 R CB 0.004 30.298 30.300 -0.010 0.000 0.870 249 R HN 0.361 nan 8.270 nan 0.000 0.445 250 E N -1.007 119.222 120.200 0.047 0.000 2.431 250 E HA 0.090 4.443 4.350 0.004 0.000 0.200 250 E C 0.137 176.790 176.600 0.088 0.000 0.995 250 E CA -0.037 56.414 56.400 0.085 0.000 0.915 250 E CB 0.676 30.470 29.700 0.155 0.000 0.930 250 E HN 0.140 nan 8.360 nan 0.000 0.496 251 C N 0.635 119.985 119.300 0.083 0.000 2.779 251 C HA 0.264 4.727 4.460 0.004 0.000 0.314 251 C C 0.993 176.020 174.990 0.062 0.000 1.231 251 C CA -0.881 58.189 59.018 0.086 0.000 1.652 251 C CB 1.577 29.392 27.740 0.125 0.000 2.198 251 C HN 0.319 nan 8.230 nan 0.000 0.483 252 D N 0.042 120.482 120.400 0.067 0.000 2.348 252 D HA 0.151 4.794 4.640 0.004 0.000 0.211 252 D C -0.324 176.023 176.300 0.079 0.000 0.998 252 D CA 0.843 54.879 54.000 0.061 0.000 0.873 252 D CB 0.507 41.343 40.800 0.059 0.000 0.925 252 D HN 0.190 nan 8.370 nan 0.000 0.524 253 L N 0.533 121.816 121.223 0.099 0.000 2.549 253 L HA 0.264 4.607 4.340 0.004 0.000 0.259 253 L C -1.581 175.373 176.870 0.139 0.000 0.934 253 L CA -0.775 54.147 54.840 0.137 0.000 0.865 253 L CB 2.427 44.596 42.059 0.183 0.000 1.352 253 L HN -0.358 nan 8.230 nan 0.000 0.410 254 V N 4.960 124.953 119.914 0.131 0.000 2.588 254 V HA 0.578 4.701 4.120 0.004 0.000 0.304 254 V C -0.594 175.589 176.094 0.149 0.000 1.042 254 V CA -0.608 61.758 62.300 0.110 0.000 0.877 254 V CB 1.969 33.803 31.823 0.020 0.000 0.996 254 V HN 0.555 nan 8.190 nan 0.000 0.425 255 L N 5.744 127.052 121.223 0.142 0.000 2.298 255 L HA 0.643 4.985 4.340 0.004 0.000 0.284 255 L C -0.560 176.347 176.870 0.062 0.000 1.013 255 L CA -0.314 54.607 54.840 0.136 0.000 0.824 255 L CB 1.870 44.009 42.059 0.133 0.000 1.221 255 L HN 0.572 nan 8.230 nan 0.000 0.418 256 I N 3.358 123.939 120.570 0.018 0.000 2.355 256 I HA 0.366 4.539 4.170 0.004 0.000 0.288 256 I C 0.545 176.638 176.117 -0.039 0.000 0.999 256 I CA -0.026 61.248 61.300 -0.043 0.000 1.163 256 I CB 1.644 39.566 38.000 -0.131 0.000 1.316 256 I HN 0.732 nan 8.210 nan 0.000 0.454 257 T N 3.191 117.722 114.554 -0.038 0.000 2.824 257 T HA 0.837 5.189 4.350 0.004 0.000 0.277 257 T C 0.484 175.138 174.700 -0.076 0.000 0.975 257 T CA 0.231 62.304 62.100 -0.045 0.000 0.966 257 T CB 1.405 70.249 68.868 -0.040 0.000 1.054 257 T HN 1.324 nan 8.240 nan 0.000 0.533 272 V N 2.107 122.050 119.914 0.048 0.000 2.656 272 V HA 0.422 4.545 4.120 0.004 0.000 0.307 272 V C -0.758 175.252 176.094 -0.139 0.000 1.051 272 V CA -1.022 61.224 62.300 -0.091 0.000 0.893 272 V CB 1.800 33.518 31.823 -0.175 0.000 0.999 272 V HN 0.174 nan 8.190 nan 0.000 0.426 273 N N 4.534 123.142 118.700 -0.155 0.000 2.549 273 N HA 0.281 5.024 4.740 0.004 0.000 0.267 273 N C -0.461 174.922 175.510 -0.212 0.000 1.182 273 N CA 0.064 53.023 53.050 -0.151 0.000 1.019 273 N CB 0.268 38.683 38.487 -0.120 0.000 1.380 273 N HN 0.542 nan 8.380 nan 0.000 0.505 274 L N 1.564 122.652 121.223 -0.225 0.000 2.416 274 L HA 0.155 4.498 4.340 0.004 0.000 0.272 274 L C 1.755 178.511 176.870 -0.191 0.000 1.161 274 L CA -0.280 54.380 54.840 -0.300 0.000 0.845 274 L CB 0.870 42.739 42.059 -0.316 0.000 1.119 274 L HN 0.304 nan 8.230 nan 0.000 0.464 275 L N 3.538 124.634 121.223 -0.212 0.000 2.418 275 L HA 0.149 4.492 4.340 0.004 0.000 0.218 275 L C -0.003 176.963 176.870 0.159 0.000 1.125 275 L CA 0.401 55.238 54.840 -0.005 0.000 0.835 275 L CB -0.216 41.899 42.059 0.094 0.000 0.953 275 L HN 0.592 nan 8.230 nan 0.000 0.454 276 F N -3.196 116.780 119.950 0.044 0.000 2.719 276 F HA 0.611 5.140 4.527 0.004 0.000 0.309 276 F C -0.973 174.906 175.800 0.131 0.000 1.138 276 F CA -1.275 56.772 58.000 0.079 0.000 0.943 276 F CB 1.100 40.147 39.000 0.079 0.000 1.304 276 F HN -0.228 nan 8.300 nan 0.000 0.445 277 H N 0.934 120.148 119.070 0.240 0.000 3.287 277 H HA 0.550 5.109 4.556 0.004 0.000 0.329 277 H C -0.420 175.009 175.328 0.169 0.000 1.130 277 H CA -0.398 55.722 56.048 0.120 0.000 1.593 277 H CB 1.151 30.928 29.762 0.024 0.000 1.916 277 H HN 1.641 nan 8.280 nan 0.000 0.503 278 G N 3.077 111.979 108.800 0.171 0.000 3.421 278 G HA2 0.252 4.214 3.960 0.004 0.000 0.686 278 G HA3 0.252 4.214 3.960 0.004 0.000 0.686 278 G C -0.336 174.657 174.900 0.155 0.000 1.056 278 G CA -0.242 44.898 45.100 0.066 0.000 0.891 278 G HN 1.156 nan 8.290 nan 0.000 0.514 279 T N -1.653 112.993 114.554 0.153 0.000 2.742 279 T HA 0.787 5.139 4.350 0.004 0.000 0.282 279 T C 1.618 176.403 174.700 0.142 0.000 1.025 279 T CA 0.787 62.973 62.100 0.143 0.000 1.020 279 T CB 1.451 70.431 68.868 0.186 0.000 1.317 279 T HN 1.748 nan 8.240 nan 0.000 0.538 280 T N -0.418 114.227 114.554 0.152 0.000 3.160 280 T HA 0.175 4.528 4.350 0.004 0.000 0.257 280 T C 1.202 176.024 174.700 0.203 0.000 1.147 280 T CA 0.029 62.226 62.100 0.161 0.000 1.064 280 T CB -1.152 67.817 68.868 0.168 0.000 0.949 280 T HN 0.796 nan 8.240 nan 0.000 0.526 281 I N -0.424 120.276 120.570 0.216 0.000 2.696 281 I HA 0.692 4.865 4.170 0.004 0.000 0.284 281 I C 0.061 176.290 176.117 0.186 0.000 1.129 281 I CA -1.033 60.406 61.300 0.231 0.000 1.410 281 I CB 0.573 38.689 38.000 0.194 0.000 1.399 281 I HN 0.204 nan 8.210 nan 0.000 0.579 282 R N 5.668 126.278 120.500 0.184 0.000 2.533 282 R HA 0.677 5.019 4.340 0.004 0.000 0.288 282 R C -3.162 173.241 176.300 0.172 0.000 1.039 282 R CA -1.553 54.636 56.100 0.148 0.000 0.909 282 R CB 0.579 30.949 30.300 0.117 0.000 1.195 282 R HN 0.711 nan 8.270 nan 0.000 0.438 283 P HA 0.418 nan 4.420 nan 0.000 0.277 283 P C 0.640 178.007 177.300 0.111 0.000 1.276 283 P CA 1.212 64.382 63.100 0.118 0.000 0.788 283 P CB 0.889 32.654 31.700 0.108 0.000 1.114 284 G N -0.491 108.383 108.800 0.124 0.000 2.131 284 G HA2 -0.266 3.697 3.960 0.004 0.000 0.223 284 G HA3 -0.266 3.697 3.960 0.004 0.000 0.223 284 G C 1.113 176.097 174.900 0.140 0.000 0.990 284 G CA 0.427 45.602 45.100 0.125 0.000 0.671 284 G HN 0.690 nan 8.290 nan 0.000 0.521 285 R N 0.935 121.516 120.500 0.135 0.000 2.094 285 R HA -0.101 4.241 4.340 0.004 0.000 0.239 285 R C -0.487 175.881 176.300 0.113 0.000 1.137 285 R CA 2.232 58.409 56.100 0.128 0.000 0.943 285 R CB -0.741 29.622 30.300 0.105 0.000 0.850 285 R HN 0.427 nan 8.270 nan 0.000 0.433 286 P HA -0.046 nan 4.420 nan 0.000 0.236 286 P C 0.331 177.717 177.300 0.143 0.000 1.172 286 P CA 0.441 63.571 63.100 0.050 0.000 0.759 286 P CB -0.281 31.455 31.700 0.059 0.000 0.843 287 I N -0.018 120.650 120.570 0.165 0.000 2.880 287 I HA 0.165 4.338 4.170 0.004 0.000 0.296 287 I C 0.499 176.763 176.117 0.245 0.000 1.220 287 I CA 0.451 61.854 61.300 0.171 0.000 1.435 287 I CB 0.305 38.356 38.000 0.085 0.000 1.339 287 I HN 0.015 nan 8.210 nan 0.000 0.583 288 G N 5.816 114.686 108.800 0.117 0.000 2.574 288 G HA2 0.512 4.474 3.960 0.004 0.000 0.299 288 G HA3 0.512 4.474 3.960 0.004 0.000 0.299 288 G C -2.197 172.468 174.900 -0.392 0.000 1.298 288 G CA -0.433 44.577 45.100 -0.151 0.000 0.952 288 G HN 0.635 nan 8.290 nan 0.000 0.477 289 Y N -0.213 119.477 120.300 -1.016 0.000 2.534 289 Y HA 0.691 5.244 4.550 0.004 0.000 0.345 289 Y C -0.115 175.355 175.900 -0.718 0.000 1.031 289 Y CA -0.226 57.320 58.100 -0.923 0.000 1.022 289 Y CB 2.520 40.363 38.460 -1.028 0.000 1.292 289 Y HN 1.111 nan 8.280 nan 0.000 0.459 290 G N 2.953 110.678 108.800 -1.792 0.000 2.503 290 G HA2 0.363 4.326 3.960 0.004 0.000 0.305 290 G HA3 0.363 4.326 3.960 0.004 0.000 0.305 290 G C -1.345 172.912 174.900 -1.072 0.000 1.575 290 G CA -0.513 43.839 45.100 -1.247 0.000 0.890 290 G HN 0.822 nan 8.290 nan 0.000 0.612 291 E N 1.402 121.172 120.200 -0.717 0.000 2.252 291 E HA -0.269 4.084 4.350 0.004 0.000 0.218 291 E C 0.858 177.247 176.600 -0.352 0.000 1.253 291 E CA 0.514 56.682 56.400 -0.387 0.000 0.705 291 E CB -0.582 28.956 29.700 -0.271 0.000 1.172 291 E HN 0.706 nan 8.360 nan 0.000 0.369 292 R N -3.293 117.012 120.500 -0.326 0.000 3.994 292 R HA -0.191 4.152 4.340 0.004 0.000 0.403 292 R C -0.174 176.059 176.300 -0.112 0.000 1.126 292 R CA 1.232 57.295 56.100 -0.062 0.000 1.143 292 R CB -2.373 27.917 30.300 -0.017 0.000 1.695 292 R HN 0.436 nan 8.270 nan 0.000 0.555 293 V N 0.865 120.552 119.914 -0.379 0.000 2.540 293 V HA 0.670 4.792 4.120 0.004 0.000 0.302 293 V C -0.581 175.311 176.094 -0.337 0.000 1.035 293 V CA -0.949 61.201 62.300 -0.249 0.000 0.873 293 V CB 1.497 33.189 31.823 -0.219 0.000 0.992 293 V HN 0.077 nan 8.190 nan 0.000 0.428 294 F N 5.241 125.196 119.950 0.009 0.000 2.405 294 F HA 0.499 5.029 4.527 0.004 0.000 0.355 294 F C 0.390 176.143 175.800 -0.078 0.000 1.121 294 F CA -0.533 57.467 58.000 0.000 0.000 1.112 294 F CB 1.877 40.903 39.000 0.042 0.000 1.126 294 F HN 0.259 nan 8.300 nan 0.000 0.481 295 V N 6.098 126.029 119.914 0.028 0.000 2.372 295 V HA 0.202 4.325 4.120 0.004 0.000 0.261 295 V C 0.299 176.424 176.094 0.051 0.000 1.055 295 V CA -0.150 62.134 62.300 -0.025 0.000 0.930 295 V CB 0.028 31.770 31.823 -0.134 0.000 1.031 295 V HN 0.730 nan 8.190 nan 0.000 0.479 296 M N 2.624 122.251 119.600 0.045 0.000 2.613 296 M HA 0.435 4.917 4.480 0.004 0.000 0.301 296 M C 0.654 176.961 176.300 0.012 0.000 1.205 296 M CA -0.296 55.032 55.300 0.046 0.000 0.950 296 M CB 1.768 34.394 32.600 0.043 0.000 1.585 296 M HN 0.559 nan 8.290 nan 0.000 0.490 297 S N -0.364 115.344 115.700 0.012 0.000 2.626 297 S HA 0.373 4.846 4.470 0.004 0.000 0.257 297 S C 0.961 175.487 174.600 -0.123 0.000 1.288 297 S CA 0.055 58.230 58.200 -0.041 0.000 0.980 297 S CB 0.793 64.012 63.200 0.032 0.000 0.975 297 S HN 0.796 nan 8.310 nan 0.000 0.577 298 G N -0.310 108.299 108.800 -0.317 0.000 3.044 298 G HA2 0.222 4.184 3.960 0.004 0.000 0.223 298 G HA3 0.222 4.184 3.960 0.004 0.000 0.223 298 G C -0.476 174.241 174.900 -0.305 0.000 1.123 298 G CA -0.139 44.758 45.100 -0.339 0.000 0.765 298 G HN 0.670 nan 8.290 nan 0.000 0.546 299 Y N 0.582 120.899 120.300 0.029 0.000 2.350 299 Y HA 0.299 4.851 4.550 0.004 0.000 0.340 299 Y C -1.263 174.656 175.900 0.031 0.000 1.006 299 Y CA -2.563 55.554 58.100 0.027 0.000 1.166 299 Y CB 1.729 40.207 38.460 0.030 0.000 1.168 299 Y HN -0.069 nan 8.280 nan 0.000 0.502 300 P HA -0.314 nan 4.420 nan 0.000 0.219 300 P C 1.754 179.123 177.300 0.114 0.000 1.158 300 P CA 1.585 64.746 63.100 0.102 0.000 0.895 300 P CB 0.258 31.999 31.700 0.067 0.000 0.792 301 V N -1.004 118.977 119.914 0.112 0.000 2.548 301 V HA -0.127 3.995 4.120 0.004 0.000 0.249 301 V C 2.130 178.300 176.094 0.127 0.000 1.055 301 V CA 2.066 64.427 62.300 0.102 0.000 1.065 301 V CB -1.264 30.604 31.823 0.074 0.000 0.681 301 V HN 0.059 nan 8.190 nan 0.000 0.462 302 A N -0.576 122.330 122.820 0.145 0.000 1.930 302 A HA -0.112 4.211 4.320 0.004 0.000 0.217 302 A C 2.304 179.936 177.584 0.080 0.000 1.175 302 A CA 1.968 54.078 52.037 0.122 0.000 0.627 302 A CB -0.632 18.490 19.000 0.203 0.000 0.815 302 A HN 0.405 nan 8.150 nan 0.000 0.443 303 V N -1.311 118.663 119.914 0.099 0.000 2.343 303 V HA -0.228 3.894 4.120 0.004 0.000 0.247 303 V C 2.257 178.398 176.094 0.077 0.000 1.051 303 V CA 2.090 64.434 62.300 0.073 0.000 1.036 303 V CB -0.902 30.959 31.823 0.064 0.000 0.654 303 V HN 0.635 nan 8.190 nan 0.000 0.451 304 F N 1.206 121.119 119.950 -0.061 0.000 2.102 304 F HA -0.209 4.320 4.527 0.004 0.000 0.298 304 F C 2.472 178.159 175.800 -0.189 0.000 1.105 304 F CA 2.263 60.216 58.000 -0.077 0.000 1.239 304 F CB -0.482 38.473 39.000 -0.076 0.000 0.991 304 F HN 0.098 nan 8.300 nan 0.000 0.474 305 T N 0.163 114.578 114.554 -0.231 0.000 2.684 305 T HA -0.259 4.094 4.350 0.004 0.000 0.267 305 T C 1.840 176.253 174.700 -0.478 0.000 1.036 305 T CA 1.923 63.524 62.100 -0.832 0.000 1.148 305 T CB -0.375 68.143 68.868 -0.584 0.000 0.863 305 T HN 0.390 nan 8.240 nan 0.000 0.436 306 Q N -0.371 119.332 119.800 -0.161 0.000 2.124 306 Q HA -0.057 4.286 4.340 0.004 0.000 0.202 306 Q C 2.009 177.961 176.000 -0.080 0.000 0.977 306 Q CA 1.252 57.054 55.803 -0.001 0.000 0.850 306 Q CB -0.312 28.447 28.738 0.035 0.000 0.901 306 Q HN 0.529 nan 8.270 nan 0.000 0.429 307 F N 0.648 120.414 119.950 -0.307 0.000 2.075 307 F HA -0.242 4.288 4.527 0.004 0.000 0.297 307 F C 2.208 177.696 175.800 -0.520 0.000 1.113 307 F CA 1.630 59.371 58.000 -0.431 0.000 1.218 307 F CB -0.096 38.608 39.000 -0.494 0.000 0.984 307 F HN 0.143 nan 8.300 nan 0.000 0.472 308 H N 0.040 118.896 119.070 -0.358 0.000 2.423 308 H HA -0.015 4.543 4.556 0.004 0.000 0.297 308 H C 2.304 177.442 175.328 -0.316 0.000 1.075 308 H CA 1.754 57.559 56.048 -0.406 0.000 1.342 308 H CB -0.243 29.268 29.762 -0.419 0.000 1.395 308 H HN 0.330 nan 8.280 nan 0.000 0.530 309 L N -0.942 120.187 121.223 -0.156 0.000 2.341 309 L HA -0.030 4.313 4.340 0.004 0.000 0.214 309 L C 1.319 178.082 176.870 -0.179 0.000 1.115 309 L CA 0.711 55.480 54.840 -0.118 0.000 0.820 309 L CB 0.003 41.862 42.059 -0.333 0.000 0.944 309 L HN 0.121 nan 8.230 nan 0.000 0.452 310 F N -2.742 117.175 119.950 -0.054 0.000 2.102 310 F HA 0.076 4.606 4.527 0.004 0.000 0.254 310 F C 1.976 177.512 175.800 -0.440 0.000 0.975 310 F CA 0.076 58.017 58.000 -0.097 0.000 1.176 310 F CB -0.023 38.922 39.000 -0.091 0.000 1.358 310 F HN -0.430 nan 8.300 nan 0.000 0.728 311 V N 1.209 120.707 119.914 -0.693 0.000 2.295 311 V HA -0.305 3.818 4.120 0.004 0.000 0.246 311 V C 2.313 177.839 176.094 -0.947 0.000 1.049 311 V CA 2.248 63.964 62.300 -0.974 0.000 1.024 311 V CB -0.649 30.533 31.823 -1.069 0.000 0.648 311 V HN 0.269 nan 8.190 nan 0.000 0.447 312 K N -0.714 118.826 120.400 -1.434 0.000 2.074 312 K HA -0.262 4.060 4.320 0.004 0.000 0.209 312 K C 2.187 178.421 176.600 -0.610 0.000 1.048 312 K CA 1.992 57.600 56.287 -1.132 0.000 0.926 312 K CB -0.218 31.517 32.500 -1.275 0.000 0.713 312 K HN 0.589 nan 8.250 nan 0.000 0.444 313 H N -0.646 118.259 119.070 -0.274 0.000 2.403 313 H HA 0.029 4.588 4.556 0.005 0.000 0.298 313 H C 2.058 177.319 175.328 -0.112 0.000 1.059 313 H CA 1.196 57.182 56.048 -0.103 0.000 1.363 313 H CB -0.157 29.598 29.762 -0.013 0.000 1.410 313 H HN 0.372 nan 8.280 nan 0.000 0.528 314 A N 1.185 124.012 122.820 0.012 0.000 1.933 314 A HA -0.094 4.229 4.320 0.004 0.000 0.218 314 A C 2.632 180.218 177.584 0.004 0.000 1.175 314 A CA 0.931 52.996 52.037 0.046 0.000 0.628 314 A CB -0.805 18.305 19.000 0.183 0.000 0.814 314 A HN 0.246 nan 8.150 nan 0.000 0.444 315 L N -0.905 120.288 121.223 -0.050 0.000 2.056 315 L HA -0.153 4.189 4.340 0.004 0.000 0.207 315 L C 3.090 179.964 176.870 0.007 0.000 1.078 315 L CA 1.013 55.866 54.840 0.021 0.000 0.749 315 L CB -0.434 41.664 42.059 0.064 0.000 0.901 315 L HN 0.425 nan 8.230 nan 0.000 0.433 316 A N 0.421 123.171 122.820 -0.118 0.000 1.902 316 A HA -0.242 4.080 4.320 0.004 0.000 0.217 316 A C 2.640 180.088 177.584 -0.227 0.000 1.181 316 A CA 2.371 54.200 52.037 -0.346 0.000 0.623 316 A CB -0.779 17.678 19.000 -0.904 0.000 0.818 316 A HN 0.328 nan 8.150 nan 0.000 0.443 317 K N 0.021 120.352 120.400 -0.114 0.000 2.063 317 K HA 0.001 4.323 4.320 0.004 0.000 0.208 317 K C 1.994 178.562 176.600 -0.053 0.000 1.048 317 K CA 1.633 57.887 56.287 -0.056 0.000 0.928 317 K CB -1.210 31.281 32.500 -0.015 0.000 0.713 317 K HN 0.501 nan 8.250 nan 0.000 0.442 318 L N 0.757 121.957 121.223 -0.039 0.000 2.046 318 L HA -0.144 4.199 4.340 0.004 0.000 0.208 318 L C 2.679 179.521 176.870 -0.047 0.000 1.077 318 L CA 1.729 56.556 54.840 -0.022 0.000 0.747 318 L CB -0.337 41.730 42.059 0.013 0.000 0.896 318 L HN 0.434 nan 8.230 nan 0.000 0.432 319 V N -3.609 116.250 119.914 -0.091 0.000 3.406 319 V HA 0.342 4.464 4.120 0.004 0.000 0.263 319 V C 1.292 177.284 176.094 -0.169 0.000 1.172 319 V CA 0.437 62.658 62.300 -0.132 0.000 1.140 319 V CB -0.477 31.234 31.823 -0.186 0.000 0.784 319 V HN 0.537 nan 8.190 nan 0.000 0.467 320 G N 0.520 109.222 108.800 -0.163 0.000 2.225 320 G HA2 -0.052 3.911 3.960 0.004 0.000 0.264 320 G HA3 -0.052 3.911 3.960 0.004 0.000 0.264 320 G C 0.233 175.025 174.900 -0.179 0.000 1.060 320 G CA 0.257 45.277 45.100 -0.134 0.000 0.833 320 G HN 1.637 nan 8.290 nan 0.000 0.498 321 A N -0.549 122.082 122.820 -0.315 0.000 2.401 321 A HA 0.719 5.042 4.320 0.004 0.000 0.259 321 A C 0.472 178.028 177.584 -0.047 0.000 1.103 321 A CA 0.249 52.073 52.037 -0.355 0.000 0.789 321 A CB 0.619 19.062 19.000 -0.929 0.000 1.035 321 A HN 0.343 nan 8.150 nan 0.000 0.491 322 K N 1.300 121.721 120.400 0.035 0.000 2.123 322 K HA 0.437 4.760 4.320 0.004 0.000 0.259 322 K C -0.542 176.176 176.600 0.197 0.000 0.960 322 K CA -0.223 56.143 56.287 0.132 0.000 0.872 322 K CB 0.868 33.401 32.500 0.055 0.000 1.079 322 K HN 0.640 nan 8.250 nan 0.000 0.440 323 D N 1.998 122.497 120.400 0.165 0.000 2.697 323 D HA -0.217 4.426 4.640 0.004 0.000 0.238 323 D C -0.063 176.341 176.300 0.173 0.000 1.152 323 D CA 0.883 54.934 54.000 0.086 0.000 0.666 323 D CB -1.177 39.662 40.800 0.065 0.000 1.037 323 D HN 0.700 nan 8.370 nan 0.000 0.423 324 Y N -0.621 119.795 120.300 0.193 0.000 2.457 324 Y HA 0.292 4.844 4.550 0.004 0.000 0.263 324 Y C 0.692 176.775 175.900 0.304 0.000 1.164 324 Y CA -0.365 57.934 58.100 0.333 0.000 1.274 324 Y CB 0.252 39.036 38.460 0.541 0.000 1.097 324 Y HN 0.108 nan 8.280 nan 0.000 0.523 325 E N -0.088 120.018 120.200 -0.157 0.000 2.393 325 E HA 0.670 5.023 4.350 0.004 0.000 0.273 325 E C -1.704 174.847 176.600 -0.083 0.000 0.918 325 E CA -1.449 54.904 56.400 -0.078 0.000 0.773 325 E CB 2.747 32.351 29.700 -0.160 0.000 1.275 325 E HN -0.050 nan 8.360 nan 0.000 0.451 326 V N 1.513 121.394 119.914 -0.055 0.000 2.443 326 V HA 0.326 4.448 4.120 0.004 0.000 0.293 326 V C -0.373 175.641 176.094 -0.134 0.000 1.021 326 V CA -0.969 61.281 62.300 -0.083 0.000 0.848 326 V CB 1.284 33.078 31.823 -0.048 0.000 0.998 326 V HN 0.571 nan 8.190 nan 0.000 0.424 327 K N 3.315 123.615 120.400 -0.166 0.000 2.205 327 K HA 0.714 5.036 4.320 0.004 0.000 0.279 327 K C -0.403 176.192 176.600 -0.008 0.000 1.027 327 K CA -0.356 55.838 56.287 -0.155 0.000 0.932 327 K CB 2.086 34.362 32.500 -0.374 0.000 1.032 327 K HN 0.670 nan 8.250 nan 0.000 0.466 328 V N -1.432 118.510 119.914 0.047 0.000 3.040 328 V HA 0.772 4.895 4.120 0.004 0.000 0.312 328 V C -0.359 175.779 176.094 0.073 0.000 1.115 328 V CA -1.183 61.132 62.300 0.025 0.000 0.998 328 V CB 1.612 33.211 31.823 -0.373 0.000 1.042 328 V HN 0.834 nan 8.190 nan 0.000 0.433 329 R N 1.083 121.543 120.500 -0.067 0.000 2.340 329 R HA 0.904 5.247 4.340 0.004 0.000 0.300 329 R C 0.098 176.314 176.300 -0.140 0.000 1.069 329 R CA -0.043 55.865 56.100 -0.319 0.000 0.984 329 R CB 0.563 30.640 30.300 -0.372 0.000 1.003 329 R HN 2.463 nan 8.270 nan 0.000 0.459 330 A N 1.489 124.207 122.820 -0.170 0.000 2.486 330 A HA 0.655 4.978 4.320 0.004 0.000 0.300 330 A C -0.906 176.606 177.584 -0.119 0.000 1.048 330 A CA -0.534 51.484 52.037 -0.032 0.000 0.696 330 A CB 1.972 21.026 19.000 0.089 0.000 1.278 330 A HN 0.791 nan 8.150 nan 0.000 0.405 331 V N 3.161 123.024 119.914 -0.085 0.000 2.461 331 V HA 0.221 4.344 4.120 0.004 0.000 0.275 331 V C 0.276 176.319 176.094 -0.085 0.000 1.047 331 V CA -0.182 62.058 62.300 -0.100 0.000 0.955 331 V CB 1.005 32.779 31.823 -0.082 0.000 0.988 331 V HN 0.734 nan 8.190 nan 0.000 0.471 332 L N 4.623 125.790 121.223 -0.094 0.000 2.410 332 L HA 0.207 4.550 4.340 0.004 0.000 0.273 332 L C 1.334 178.174 176.870 -0.050 0.000 1.152 332 L CA 0.183 54.981 54.840 -0.070 0.000 0.855 332 L CB 0.526 42.545 42.059 -0.066 0.000 1.129 332 L HN 0.721 nan 8.230 nan 0.000 0.463 333 E N 0.959 121.134 120.200 -0.043 0.000 2.385 333 E HA -0.003 4.350 4.350 0.004 0.000 0.194 333 E C -0.392 176.193 176.600 -0.024 0.000 1.013 333 E CA 0.450 56.828 56.400 -0.037 0.000 0.866 333 E CB 0.437 30.113 29.700 -0.041 0.000 0.832 333 E HN 0.621 nan 8.360 nan 0.000 0.500 334 D N -0.155 120.234 120.400 -0.018 0.000 2.566 334 D HA 0.181 4.824 4.640 0.004 0.000 0.254 334 D C -0.806 175.498 176.300 0.007 0.000 1.090 334 D CA -0.606 53.391 54.000 -0.006 0.000 1.034 334 D CB 1.213 42.011 40.800 -0.003 0.000 1.434 334 D HN -0.192 nan 8.370 nan 0.000 0.509 335 D N 0.103 120.512 120.400 0.015 0.000 2.341 335 D HA 0.258 4.900 4.640 0.004 0.000 0.245 335 D C -0.353 175.972 176.300 0.041 0.000 1.106 335 D CA -0.015 54.003 54.000 0.030 0.000 0.905 335 D CB 1.565 42.378 40.800 0.021 0.000 1.202 335 D HN -0.100 nan 8.370 nan 0.000 0.426 336 V N 4.894 124.851 119.914 0.071 0.000 2.284 336 V HA 0.240 4.363 4.120 0.004 0.000 0.274 336 V C -2.110 174.009 176.094 0.042 0.000 1.023 336 V CA -1.400 60.946 62.300 0.077 0.000 0.808 336 V CB 1.242 33.156 31.823 0.153 0.000 1.035 336 V HN 0.396 nan 8.190 nan 0.000 0.445 337 P HA 0.409 nan 4.420 nan 0.000 0.280 337 P C -0.248 177.049 177.300 -0.004 0.000 1.244 337 P CA 0.283 63.384 63.100 0.002 0.000 0.784 337 P CB 2.363 34.067 31.700 0.007 0.000 0.913 338 S N 1.492 117.176 115.700 -0.026 0.000 3.629 338 S HA 0.729 5.201 4.470 0.004 0.000 0.319 338 S C -1.144 173.442 174.600 -0.024 0.000 1.149 338 S CA 0.267 58.452 58.200 -0.024 0.000 1.099 338 S CB 0.551 63.720 63.200 -0.051 0.000 1.433 338 S HN 0.740 nan 8.310 nan 0.000 0.736 339 Q N 0.282 120.067 119.800 -0.026 0.000 2.545 339 Q HA 0.614 4.957 4.340 0.004 0.000 0.273 339 Q C -1.588 174.404 176.000 -0.014 0.000 0.975 339 Q CA -0.626 55.168 55.803 -0.015 0.000 0.876 339 Q CB 0.318 29.058 28.738 0.003 0.000 1.472 339 Q HN 0.751 nan 8.270 nan 0.000 0.389 340 L N 1.160 122.377 121.223 -0.011 0.000 2.467 340 L HA 0.567 4.910 4.340 0.004 0.000 0.270 340 L C 1.821 178.704 176.870 0.022 0.000 1.205 340 L CA 1.446 56.286 54.840 0.000 0.000 0.828 340 L CB 0.650 42.709 42.059 -0.000 0.000 1.101 340 L HN 1.606 nan 8.230 nan 0.000 0.479 341 G N 0.513 109.337 108.800 0.039 0.000 2.217 341 G HA2 -0.194 3.769 3.960 0.004 0.000 0.246 341 G HA3 -0.194 3.769 3.960 0.004 0.000 0.246 341 G C 0.148 175.097 174.900 0.082 0.000 0.990 341 G CA -0.445 44.689 45.100 0.057 0.000 0.627 341 G HN 0.424 nan 8.290 nan 0.000 0.522 342 R N -0.670 119.879 120.500 0.081 0.000 2.621 342 R HA 0.486 4.829 4.340 0.004 0.000 0.292 342 R C -1.322 175.062 176.300 0.139 0.000 0.969 342 R CA -1.107 55.060 56.100 0.112 0.000 0.887 342 R CB 1.071 31.420 30.300 0.082 0.000 1.180 342 R HN 0.209 nan 8.270 nan 0.000 0.450 343 Y N 2.046 122.386 120.300 0.065 0.000 2.595 343 Y HA 0.159 4.711 4.550 0.004 0.000 0.347 343 Y C 0.100 176.035 175.900 0.058 0.000 1.025 343 Y CA 0.090 58.223 58.100 0.055 0.000 1.295 343 Y CB 0.572 39.054 38.460 0.037 0.000 1.147 343 Y HN 0.414 nan 8.280 nan 0.000 0.515 344 E N 5.314 125.463 120.200 -0.086 0.000 2.259 344 E HA 0.078 4.431 4.350 0.004 0.000 0.281 344 E C -1.402 175.238 176.600 0.066 0.000 1.027 344 E CA -0.679 55.741 56.400 0.034 0.000 0.838 344 E CB 1.116 30.830 29.700 0.023 0.000 1.066 344 E HN 0.555 nan 8.360 nan 0.000 0.401 345 F N 4.303 124.276 119.950 0.037 0.000 2.334 345 F HA 0.235 4.764 4.527 0.004 0.000 0.367 345 F C -0.822 175.044 175.800 0.111 0.000 1.115 345 F CA -0.620 57.426 58.000 0.076 0.000 1.116 345 F CB 0.608 39.640 39.000 0.054 0.000 1.230 345 F HN 0.074 nan 8.300 nan 0.000 0.484 346 V N 6.195 126.050 119.914 -0.099 0.000 2.384 346 V HA 0.604 4.727 4.120 0.004 0.000 0.287 346 V C 0.344 176.397 176.094 -0.067 0.000 1.020 346 V CA -0.756 61.535 62.300 -0.015 0.000 0.850 346 V CB 0.925 32.753 31.823 0.008 0.000 0.987 346 V HN 0.795 nan 8.190 nan 0.000 0.436 347 R N 3.634 124.167 120.500 0.055 0.000 2.389 347 R HA 0.738 5.081 4.340 0.004 0.000 0.295 347 R C -0.318 176.005 176.300 0.038 0.000 1.075 347 R CA 0.203 56.365 56.100 0.104 0.000 1.005 347 R CB 0.930 31.352 30.300 0.203 0.000 0.987 347 R HN 1.247 nan 8.270 nan 0.000 0.452 348 V N -0.856 119.054 119.914 -0.006 0.000 3.130 348 V HA 0.831 4.953 4.120 0.004 0.000 0.310 348 V C -0.513 175.553 176.094 -0.047 0.000 1.158 348 V CA -1.279 61.004 62.300 -0.028 0.000 1.029 348 V CB 2.267 34.065 31.823 -0.042 0.000 1.057 348 V HN 0.889 nan 8.190 nan 0.000 0.436 349 M N 3.841 123.425 119.600 -0.027 0.000 2.047 349 M HA 0.523 5.005 4.480 0.004 0.000 0.342 349 M C -1.350 174.940 176.300 -0.017 0.000 1.058 349 M CA -0.918 54.365 55.300 -0.028 0.000 0.991 349 M CB 0.576 33.159 32.600 -0.028 0.000 1.474 349 M HN 0.870 nan 8.290 nan 0.000 0.419 350 Y N 4.422 124.656 120.300 -0.111 0.000 2.327 350 Y HA 0.760 5.312 4.550 0.004 0.000 0.336 350 Y C -0.598 175.259 175.900 -0.071 0.000 1.035 350 Y CA 0.123 58.164 58.100 -0.098 0.000 1.165 350 Y CB 0.304 38.694 38.460 -0.117 0.000 1.181 350 Y HN 0.799 nan 8.280 nan 0.000 0.494 351 R N 3.155 123.080 120.500 -0.958 0.000 2.566 351 R HA 0.402 4.745 4.340 0.004 0.000 0.271 351 R C -0.733 175.104 176.300 -0.773 0.000 1.071 351 R CA -0.197 55.434 56.100 -0.782 0.000 0.915 351 R CB 0.131 30.238 30.300 -0.322 0.000 1.228 351 R HN 0.728 nan 8.270 nan 0.000 0.449 352 D N 1.254 121.308 120.400 -0.577 0.000 2.735 352 D HA -0.180 4.463 4.640 0.004 0.000 0.235 352 D C 1.207 177.365 176.300 -0.237 0.000 1.175 352 D CA 2.848 56.678 54.000 -0.284 0.000 0.683 352 D CB -1.212 39.480 40.800 -0.179 0.000 1.008 352 D HN 2.147 nan 8.370 nan 0.000 0.416 353 G N -0.557 108.131 108.800 -0.188 0.000 2.189 353 G HA2 -0.384 3.578 3.960 0.004 0.000 0.267 353 G HA3 -0.384 3.578 3.960 0.004 0.000 0.267 353 G C 0.319 175.201 174.900 -0.029 0.000 0.975 353 G CA 1.021 46.133 45.100 0.020 0.000 0.644 353 G HN 0.542 nan 8.290 nan 0.000 0.537 354 K N 0.059 120.335 120.400 -0.206 0.000 2.259 354 K HA 0.768 5.091 4.320 0.004 0.000 0.249 354 K C -0.225 176.303 176.600 -0.121 0.000 0.942 354 K CA -0.109 56.093 56.287 -0.141 0.000 0.816 354 K CB 2.267 34.676 32.500 -0.152 0.000 1.155 354 K HN 0.557 nan 8.250 nan 0.000 0.428 355 A N 2.325 125.122 122.820 -0.039 0.000 2.319 355 A HA 0.422 4.744 4.320 0.004 0.000 0.310 355 A C -1.134 176.427 177.584 -0.038 0.000 1.152 355 A CA -0.628 51.403 52.037 -0.010 0.000 0.783 355 A CB 0.929 19.939 19.000 0.017 0.000 1.184 355 A HN 0.544 nan 8.150 nan 0.000 0.474 356 K N 2.615 122.991 120.400 -0.040 0.000 2.240 356 K HA 0.498 4.821 4.320 0.004 0.000 0.271 356 K C -0.827 175.761 176.600 -0.020 0.000 1.018 356 K CA -0.257 56.010 56.287 -0.034 0.000 0.874 356 K CB 0.940 33.416 32.500 -0.040 0.000 1.098 356 K HN 0.391 nan 8.250 nan 0.000 0.458 357 V N 6.167 126.074 119.914 -0.013 0.000 2.521 357 V HA 0.123 4.246 4.120 0.004 0.000 0.286 357 V C 0.402 176.499 176.094 0.006 0.000 1.034 357 V CA -0.500 61.800 62.300 -0.000 0.000 1.045 357 V CB 0.301 32.127 31.823 0.006 0.000 0.974 357 V HN 0.623 nan 8.190 nan 0.000 0.480 358 I N 4.681 125.260 120.570 0.016 0.000 2.379 358 I HA 0.232 4.405 4.170 0.004 0.000 0.290 358 I C 0.717 176.848 176.117 0.024 0.000 1.063 358 I CA -0.257 61.055 61.300 0.020 0.000 1.351 358 I CB 0.294 38.314 38.000 0.032 0.000 1.410 358 I HN 0.756 nan 8.210 nan 0.000 0.505 359 K N 5.072 125.482 120.400 0.016 0.000 2.310 359 K HA 0.668 4.991 4.320 0.004 0.000 0.290 359 K C 0.239 176.849 176.600 0.016 0.000 1.077 359 K CA -0.023 56.273 56.287 0.016 0.000 0.922 359 K CB 0.256 32.761 32.500 0.010 0.000 1.057 359 K HN 0.955 nan 8.250 nan 0.000 0.479 363 S N -1.645 114.030 115.700 -0.041 0.000 2.584 363 S HA 0.530 5.002 4.470 0.004 0.000 0.280 363 S C 0.845 175.432 174.600 -0.021 0.000 1.162 363 S CA 0.835 58.975 58.200 -0.101 0.000 0.951 363 S CB 1.112 64.293 63.200 -0.031 0.000 1.108 363 S HN 1.989 nan 8.310 nan 0.000 0.464 364 G N 2.825 111.594 108.800 -0.052 0.000 2.708 364 G HA2 0.150 4.113 3.960 0.004 0.000 0.210 364 G HA3 0.150 4.113 3.960 0.004 0.000 0.210 364 G C 0.378 175.298 174.900 0.033 0.000 1.141 364 G CA 0.204 45.335 45.100 0.051 0.000 0.788 364 G HN 0.740 nan 8.290 nan 0.000 0.531 365 I N 2.405 122.982 120.570 0.011 0.000 2.243 365 I HA 0.174 4.347 4.170 0.004 0.000 0.289 365 I C 1.603 177.718 176.117 -0.003 0.000 1.140 365 I CA -0.393 60.909 61.300 0.004 0.000 1.289 365 I CB 0.715 38.714 38.000 -0.002 0.000 1.498 365 I HN 0.198 nan 8.210 nan 0.000 0.561 366 I N 0.821 121.386 120.570 -0.008 0.000 3.164 366 I HA -0.154 4.019 4.170 0.004 0.000 0.278 366 I C 2.171 178.261 176.117 -0.046 0.000 1.320 366 I CA 1.196 62.473 61.300 -0.038 0.000 1.422 366 I CB -0.199 37.781 38.000 -0.033 0.000 1.066 366 I HN 0.591 nan 8.210 nan 0.000 0.503 367 S N 1.676 117.363 115.700 -0.023 0.000 2.428 367 S HA -0.150 4.323 4.470 0.004 0.000 0.230 367 S C 2.094 176.685 174.600 -0.015 0.000 1.014 367 S CA 1.002 59.192 58.200 -0.017 0.000 0.957 367 S CB -0.668 62.529 63.200 -0.006 0.000 0.784 367 S HN 0.740 nan 8.310 nan 0.000 0.499 368 S N 2.254 117.946 115.700 -0.013 0.000 2.423 368 S HA 0.107 4.579 4.470 0.004 0.000 0.231 368 S C 1.859 176.454 174.600 -0.009 0.000 1.014 368 S CA 0.795 58.998 58.200 0.005 0.000 0.965 368 S CB -0.868 62.347 63.200 0.025 0.000 0.785 368 S HN 0.545 nan 8.310 nan 0.000 0.495 369 L N 1.691 122.857 121.223 -0.095 0.000 2.093 369 L HA -0.014 4.328 4.340 0.004 0.000 0.208 369 L C 2.850 179.661 176.870 -0.099 0.000 1.085 369 L CA 1.365 56.058 54.840 -0.245 0.000 0.755 369 L CB -0.826 40.917 42.059 -0.527 0.000 0.904 369 L HN 0.460 nan 8.230 nan 0.000 0.435 370 V N -3.235 116.647 119.914 -0.053 0.000 2.951 370 V HA -0.113 4.010 4.120 0.004 0.000 0.255 370 V C 1.756 177.874 176.094 0.039 0.000 1.088 370 V CA 0.889 63.191 62.300 0.003 0.000 1.109 370 V CB -0.397 31.422 31.823 -0.006 0.000 0.724 370 V HN 0.452 nan 8.190 nan 0.000 0.471 371 Q N 1.781 121.599 119.800 0.031 0.000 2.365 371 Q HA 0.235 4.578 4.340 0.004 0.000 0.203 371 Q C 0.819 176.846 176.000 0.044 0.000 0.929 371 Q CA 0.519 56.340 55.803 0.031 0.000 0.948 371 Q CB 0.321 29.069 28.738 0.017 0.000 1.043 371 Q HN 0.886 nan 8.270 nan 0.000 0.505 372 S N 0.201 115.954 115.700 0.089 0.000 2.689 372 S HA 0.438 4.911 4.470 0.004 0.000 0.306 372 S C 0.139 174.785 174.600 0.077 0.000 1.104 372 S CA -0.731 57.517 58.200 0.079 0.000 0.973 372 S CB 1.260 64.540 63.200 0.134 0.000 1.121 372 S HN 0.261 nan 8.310 nan 0.000 0.523 373 N N -0.447 118.117 118.700 -0.228 0.000 2.082 373 N HA 0.400 5.143 4.740 0.004 0.000 0.228 373 N C -0.407 174.534 175.510 -0.949 0.000 1.341 373 N CA 0.225 53.053 53.050 -0.370 0.000 0.873 373 N CB 0.741 39.186 38.487 -0.070 0.000 1.137 373 N HN 0.935 nan 8.380 nan 0.000 0.505 374 A N -0.146 121.993 122.820 -1.136 0.000 2.586 374 A HA 0.683 5.006 4.320 0.004 0.000 0.290 374 A C -2.189 175.147 177.584 -0.415 0.000 1.086 374 A CA -0.883 50.684 52.037 -0.783 0.000 0.665 374 A CB 0.789 19.562 19.000 -0.377 0.000 1.279 374 A HN 0.348 nan 8.150 nan 0.000 0.423 375 Y N -1.179 118.945 120.300 -0.294 0.000 2.524 375 Y HA 0.806 5.359 4.550 0.004 0.000 0.347 375 Y C -1.238 174.496 175.900 -0.277 0.000 1.005 375 Y CA -1.498 56.393 58.100 -0.348 0.000 1.025 375 Y CB 1.399 39.423 38.460 -0.728 0.000 1.275 375 Y HN 0.898 nan 8.280 nan 0.000 0.460 376 L N 4.612 125.758 121.223 -0.129 0.000 2.329 376 L HA 0.827 5.170 4.340 0.004 0.000 0.279 376 L C -0.968 175.894 176.870 -0.014 0.000 1.014 376 L CA -0.991 53.798 54.840 -0.085 0.000 0.814 376 L CB 1.892 43.910 42.059 -0.070 0.000 1.257 376 L HN 0.759 nan 8.230 nan 0.000 0.424 377 V N 3.008 122.936 119.914 0.024 0.000 2.427 377 V HA 0.681 4.804 4.120 0.004 0.000 0.286 377 V C -0.398 175.645 176.094 -0.086 0.000 1.034 377 V CA -0.620 61.636 62.300 -0.074 0.000 0.893 377 V CB 1.339 33.122 31.823 -0.068 0.000 0.982 377 V HN 0.540 nan 8.190 nan 0.000 0.452 378 V N 5.901 125.694 119.914 -0.203 0.000 2.275 378 V HA 0.360 4.483 4.120 0.004 0.000 0.272 378 V C -1.907 173.996 176.094 -0.319 0.000 1.028 378 V CA -1.307 60.909 62.300 -0.139 0.000 0.810 378 V CB 1.228 33.000 31.823 -0.085 0.000 1.043 378 V HN 0.858 nan 8.190 nan 0.000 0.453 379 P HA 0.025 nan 4.420 nan 0.000 0.269 379 P C 1.026 178.364 177.300 0.063 0.000 1.461 379 P CA 0.525 63.530 63.100 -0.157 0.000 0.809 379 P CB -0.140 31.599 31.700 0.065 0.000 1.503 380 E N -1.001 119.203 120.200 0.008 0.000 4.562 380 E HA -0.295 4.058 4.350 0.004 0.000 0.293 380 E C -0.207 176.417 176.600 0.040 0.000 0.724 380 E CA 1.828 58.266 56.400 0.064 0.000 1.636 380 E CB -2.584 27.213 29.700 0.162 0.000 1.797 380 E HN 0.389 nan 8.360 nan 0.000 0.420 381 D N 1.494 121.917 120.400 0.037 0.000 2.395 381 D HA 0.305 4.947 4.640 0.004 0.000 0.226 381 D C 0.160 176.446 176.300 -0.025 0.000 1.146 381 D CA -0.022 53.987 54.000 0.015 0.000 0.830 381 D CB 0.739 41.559 40.800 0.033 0.000 0.958 381 D HN 0.155 nan 8.370 nan 0.000 0.501 382 V N 0.113 119.986 119.914 -0.068 0.000 2.577 382 V HA 0.502 4.625 4.120 0.004 0.000 0.303 382 V C 1.199 177.185 176.094 -0.180 0.000 1.042 382 V CA -0.184 62.020 62.300 -0.159 0.000 0.872 382 V CB 1.306 32.969 31.823 -0.267 0.000 0.998 382 V HN 0.168 nan 8.190 nan 0.000 0.423 383 E N 3.000 123.099 120.200 -0.168 0.000 2.158 383 E HA 0.432 4.784 4.350 0.004 0.000 0.191 383 E C 1.000 177.505 176.600 -0.158 0.000 0.982 383 E CA 1.231 57.555 56.400 -0.126 0.000 0.823 383 E CB 0.148 29.798 29.700 -0.084 0.000 0.766 383 E HN 1.437 nan 8.360 nan 0.000 0.468 384 G N -2.451 106.188 108.800 -0.267 0.000 2.325 384 G HA2 0.465 4.428 3.960 0.004 0.000 0.295 384 G HA3 0.465 4.428 3.960 0.004 0.000 0.295 384 G C -1.649 172.997 174.900 -0.422 0.000 1.274 384 G CA -0.342 44.598 45.100 -0.267 0.000 0.857 384 G HN 0.229 nan 8.290 nan 0.000 0.499 385 Y N -1.067 119.220 120.300 -0.023 0.000 2.609 385 Y HA 0.830 5.383 4.550 0.005 0.000 0.342 385 Y C 0.765 176.650 175.900 -0.025 0.000 1.058 385 Y CA -0.025 58.058 58.100 -0.027 0.000 1.055 385 Y CB 1.645 40.083 38.460 -0.036 0.000 1.292 385 Y HN 0.998 nan 8.280 nan 0.000 0.476 386 R N 0.882 121.480 120.500 0.163 0.000 2.758 386 R HA 0.697 5.040 4.340 0.004 0.000 0.265 386 R C -0.358 175.967 176.300 0.042 0.000 1.016 386 R CA -1.186 54.957 56.100 0.071 0.000 1.040 386 R CB 0.817 31.143 30.300 0.044 0.000 1.152 386 R HN 0.837 nan 8.270 nan 0.000 0.503 387 R N -0.134 120.376 120.500 0.018 0.000 2.679 387 R HA 0.294 4.636 4.340 0.004 0.000 0.268 387 R C 1.143 177.435 176.300 -0.013 0.000 1.044 387 R CA 2.166 58.264 56.100 -0.002 0.000 1.105 387 R CB 0.183 30.480 30.300 -0.005 0.000 0.989 387 R HN 1.336 nan 8.270 nan 0.000 0.447 388 G N 2.190 110.972 108.800 -0.030 0.000 2.304 388 G HA2 -0.340 3.623 3.960 0.004 0.000 0.252 388 G HA3 -0.340 3.623 3.960 0.004 0.000 0.252 388 G C -0.280 174.588 174.900 -0.053 0.000 1.014 388 G CA 0.609 45.685 45.100 -0.039 0.000 0.619 388 G HN 0.731 nan 8.290 nan 0.000 0.525 389 E N 1.022 121.190 120.200 -0.052 0.000 2.366 389 E HA 0.567 4.920 4.350 0.004 0.000 0.266 389 E C 0.070 176.575 176.600 -0.157 0.000 1.051 389 E CA -0.446 55.904 56.400 -0.083 0.000 0.884 389 E CB 1.313 30.989 29.700 -0.039 0.000 1.006 389 E HN 0.480 nan 8.360 nan 0.000 0.417 390 E N 1.887 121.971 120.200 -0.193 0.000 2.266 390 E HA 0.352 4.705 4.350 0.004 0.000 0.277 390 E C -0.719 175.646 176.600 -0.391 0.000 1.018 390 E CA -0.823 55.418 56.400 -0.264 0.000 0.840 390 E CB 1.257 30.807 29.700 -0.251 0.000 1.082 390 E HN 0.472 nan 8.360 nan 0.000 0.395 391 V N 0.358 119.998 119.914 -0.456 0.000 3.181 391 V HA 0.591 4.714 4.120 0.004 0.000 0.307 391 V C -1.458 174.317 176.094 -0.531 0.000 1.310 391 V CA -1.303 60.672 62.300 -0.543 0.000 1.067 391 V CB 0.901 32.391 31.823 -0.554 0.000 1.081 391 V HN 0.756 nan 8.190 nan 0.000 0.453 392 W N 0.865 122.037 121.300 -0.214 0.000 2.390 392 W HA 0.752 5.414 4.660 0.004 0.000 0.312 392 W C -0.166 176.213 176.519 -0.234 0.000 1.123 392 W CA -0.593 56.636 57.345 -0.194 0.000 1.202 392 W CB 1.886 31.256 29.460 -0.150 0.000 1.251 392 W HN 0.754 nan 8.180 nan 0.000 0.511 393 V N 0.181 120.091 119.914 -0.007 0.000 2.823 393 V HA 0.725 4.848 4.120 0.004 0.000 0.312 393 V C -0.455 175.456 176.094 -0.304 0.000 1.072 393 V CA -0.830 61.350 62.300 -0.200 0.000 0.937 393 V CB 1.611 33.306 31.823 -0.213 0.000 1.013 393 V HN 0.406 nan 8.190 nan 0.000 0.430 394 T N 5.656 119.871 114.554 -0.565 0.000 2.758 394 T HA 0.597 4.949 4.350 0.004 0.000 0.285 394 T C -0.008 174.426 174.700 -0.442 0.000 0.981 394 T CA -0.304 61.459 62.100 -0.562 0.000 0.965 394 T CB 0.861 69.263 68.868 -0.776 0.000 0.927 394 T HN 0.671 nan 8.240 nan 0.000 0.448 395 L N 3.576 124.668 121.223 -0.220 0.000 2.485 395 L HA 0.218 4.561 4.340 0.004 0.000 0.275 395 L C 0.446 177.419 176.870 0.172 0.000 1.207 395 L CA -0.680 54.102 54.840 -0.097 0.000 0.855 395 L CB 0.046 42.077 42.059 -0.046 0.000 1.114 395 L HN 0.548 nan 8.230 nan 0.000 0.485 396 Y N 0.000 120.412 120.300 0.186 0.000 2.660 396 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 396 Y CA 0.000 58.301 58.100 0.335 0.000 1.940 396 Y CB 0.000 38.672 38.460 0.353 0.000 1.050 396 Y HN 0.000 nan 8.280 nan 0.000 0.758