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 3loc_1_B DATA FIRST_RESID 11 DATA SEQUENCE RSRAVSAKKK AILSAALDTF SQFGFHGTRL EQIAELAGVS KTNLLYYFPS DATA SEQUENCE KEALYIAVLR QILDIWLAPL KAFREDFAPL AAIKEYIRLK LEVSRDYPQA DATA SEQUENCE SRLFCXEXLA GAPLLXDELT GDLKALIDEK SALIAGWVKS GKLAPIDPQH DATA SEQUENCE LIFXIWASTQ HYADFAPQVE AVTGATLRDE VFFNQTVENV QRIIIEGIRP DATA SEQUENCE R 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.315 176.300 0.024 0.000 0.893 11 R CA 0.000 56.114 56.100 0.023 0.000 0.921 11 R CB 0.000 30.313 30.300 0.022 0.000 0.687 12 S N 1.139 116.857 115.700 0.031 0.000 2.516 12 S HA 0.240 4.712 4.470 0.004 0.000 0.282 12 S C 1.054 175.669 174.600 0.025 0.000 1.286 12 S CA 0.094 58.312 58.200 0.031 0.000 1.066 12 S CB 0.695 63.922 63.200 0.045 0.000 0.884 12 S HN 0.511 nan 8.310 nan 0.000 0.491 13 R N 3.833 124.344 120.500 0.019 0.000 2.090 13 R HA -0.006 4.336 4.340 0.004 0.000 0.228 13 R C 2.545 178.851 176.300 0.009 0.000 1.110 13 R CA 1.410 57.518 56.100 0.012 0.000 0.973 13 R CB -0.549 29.757 30.300 0.011 0.000 0.869 13 R HN 0.745 nan 8.270 nan 0.000 0.440 14 A N 0.763 123.591 122.820 0.014 0.000 1.877 14 A HA -0.124 4.199 4.320 0.004 0.000 0.216 14 A C 2.323 179.913 177.584 0.009 0.000 1.186 14 A CA 1.503 53.548 52.037 0.013 0.000 0.620 14 A CB -0.601 18.412 19.000 0.022 0.000 0.822 14 A HN 0.117 nan 8.150 nan 0.000 0.443 15 V N -0.063 119.868 119.914 0.028 0.000 2.515 15 V HA -0.192 3.930 4.120 0.004 0.000 0.250 15 V C 2.729 178.796 176.094 -0.044 0.000 1.058 15 V CA 2.219 64.538 62.300 0.032 0.000 1.064 15 V CB -0.689 31.201 31.823 0.112 0.000 0.675 15 V HN 0.554 nan 8.190 nan 0.000 0.461 16 S N 0.340 116.029 115.700 -0.018 0.000 2.371 16 S HA -0.087 4.385 4.470 0.004 0.000 0.224 16 S C 2.287 176.863 174.600 -0.040 0.000 1.029 16 S CA 1.219 59.402 58.200 -0.028 0.000 0.978 16 S CB -0.465 62.733 63.200 -0.004 0.000 0.833 16 S HN 0.633 nan 8.310 nan 0.000 0.466 17 A N 1.768 124.571 122.820 -0.029 0.000 1.917 17 A HA -0.216 4.106 4.320 0.004 0.000 0.219 17 A C 2.030 179.585 177.584 -0.049 0.000 1.182 17 A CA 2.177 54.199 52.037 -0.027 0.000 0.633 17 A CB -0.527 18.464 19.000 -0.015 0.000 0.819 17 A HN 0.394 nan 8.150 nan 0.000 0.448 18 K N -0.076 120.272 120.400 -0.087 0.000 2.062 18 K HA -0.042 4.280 4.320 0.004 0.000 0.205 18 K C 1.952 178.436 176.600 -0.193 0.000 1.051 18 K CA 1.744 57.950 56.287 -0.135 0.000 0.941 18 K CB -0.211 32.184 32.500 -0.176 0.000 0.719 18 K HN 0.457 nan 8.250 nan 0.000 0.440 19 K N 0.400 120.642 120.400 -0.263 0.000 2.063 19 K HA -0.122 4.200 4.320 0.004 0.000 0.208 19 K C 1.998 178.613 176.600 0.025 0.000 1.048 19 K CA 1.720 57.920 56.287 -0.144 0.000 0.928 19 K CB -0.053 32.377 32.500 -0.116 0.000 0.713 19 K HN 0.086 nan 8.250 nan 0.000 0.442 20 K N 0.128 120.523 120.400 -0.008 0.000 2.211 20 K HA -0.065 4.257 4.320 0.004 0.000 0.203 20 K C 2.131 178.730 176.600 -0.003 0.000 1.050 20 K CA 1.003 57.292 56.287 0.003 0.000 0.945 20 K CB -0.010 32.487 32.500 -0.006 0.000 0.732 20 K HN 0.134 nan 8.250 nan 0.000 0.451 21 A N 1.476 124.290 122.820 -0.009 0.000 1.897 21 A HA -0.091 4.231 4.320 0.004 0.000 0.215 21 A C 2.083 179.669 177.584 0.003 0.000 1.181 21 A CA 1.011 53.044 52.037 -0.006 0.000 0.620 21 A CB -0.419 18.576 19.000 -0.009 0.000 0.821 21 A HN 0.124 nan 8.150 nan 0.000 0.443 22 I N -0.321 120.266 120.570 0.027 0.000 2.179 22 I HA -0.252 3.920 4.170 0.004 0.000 0.242 22 I C 2.405 178.509 176.117 -0.022 0.000 1.088 22 I CA 1.092 62.423 61.300 0.052 0.000 1.357 22 I CB -0.320 37.800 38.000 0.200 0.000 1.051 22 I HN 0.283 nan 8.210 nan 0.000 0.409 23 L N -0.255 120.949 121.223 -0.032 0.000 2.046 23 L HA -0.227 4.116 4.340 0.004 0.000 0.208 23 L C 2.775 179.614 176.870 -0.051 0.000 1.077 23 L CA 1.489 56.273 54.840 -0.093 0.000 0.747 23 L CB -0.564 41.459 42.059 -0.060 0.000 0.896 23 L HN 0.257 nan 8.230 nan 0.000 0.432 24 S N -0.315 115.368 115.700 -0.029 0.000 2.370 24 S HA -0.213 4.259 4.470 0.004 0.000 0.226 24 S C 2.097 176.686 174.600 -0.018 0.000 1.033 24 S CA 1.364 59.552 58.200 -0.020 0.000 1.011 24 S CB -0.096 63.096 63.200 -0.014 0.000 0.852 24 S HN 0.441 nan 8.310 nan 0.000 0.457 25 A N 1.228 124.033 122.820 -0.026 0.000 1.898 25 A HA 0.272 4.594 4.320 0.004 0.000 0.216 25 A C 2.478 180.023 177.584 -0.065 0.000 1.181 25 A CA 1.756 53.772 52.037 -0.035 0.000 0.620 25 A CB -1.371 17.608 19.000 -0.036 0.000 0.819 25 A HN 0.764 nan 8.150 nan 0.000 0.442 26 A N -0.272 122.495 122.820 -0.087 0.000 1.902 26 A HA -0.039 4.283 4.320 0.004 0.000 0.217 26 A C 2.121 179.713 177.584 0.012 0.000 1.181 26 A CA 1.764 53.713 52.037 -0.147 0.000 0.623 26 A CB -0.666 18.281 19.000 -0.089 0.000 0.818 26 A HN 0.787 nan 8.150 nan 0.000 0.443 27 L N 0.285 121.549 121.223 0.067 0.000 2.012 27 L HA -0.187 4.155 4.340 0.004 0.000 0.210 27 L C 1.538 178.470 176.870 0.103 0.000 1.073 27 L CA 2.730 57.633 54.840 0.105 0.000 0.748 27 L CB -0.904 41.167 42.059 0.021 0.000 0.891 27 L HN 0.338 nan 8.230 nan 0.000 0.431 28 D N -1.023 119.408 120.400 0.051 0.000 2.117 28 D HA -0.131 4.511 4.640 0.004 0.000 0.198 28 D C 2.084 178.438 176.300 0.090 0.000 0.982 28 D CA 1.806 55.839 54.000 0.054 0.000 0.828 28 D CB -0.321 40.498 40.800 0.031 0.000 0.967 28 D HN 0.392 nan 8.370 nan 0.000 0.464 29 T N 0.188 114.777 114.554 0.058 0.000 2.701 29 T HA -0.089 4.263 4.350 0.004 0.000 0.263 29 T C 1.935 176.775 174.700 0.232 0.000 1.040 29 T CA 0.709 62.884 62.100 0.126 0.000 1.147 29 T CB -0.667 68.131 68.868 -0.117 0.000 0.865 29 T HN 0.135 nan 8.240 nan 0.000 0.426 30 F N 2.107 122.161 119.950 0.173 0.000 2.091 30 F HA -0.216 4.312 4.527 0.003 0.000 0.299 30 F C 2.985 178.883 175.800 0.163 0.000 1.103 30 F CA 1.246 59.365 58.000 0.198 0.000 1.228 30 F CB -0.462 38.682 39.000 0.242 0.000 0.984 30 F HN 0.230 nan 8.300 nan 0.000 0.477 31 S N -0.873 114.996 115.700 0.283 0.000 2.447 31 S HA -0.165 4.307 4.470 0.004 0.000 0.233 31 S C 1.738 176.374 174.600 0.060 0.000 1.006 31 S CA 0.795 59.084 58.200 0.148 0.000 0.957 31 S CB -0.203 63.053 63.200 0.093 0.000 0.773 31 S HN 0.367 nan 8.310 nan 0.000 0.507 32 Q N 0.157 119.969 119.800 0.021 0.000 2.178 32 Q HA 0.280 4.622 4.340 0.004 0.000 0.195 32 Q C 1.431 177.239 176.000 -0.320 0.000 0.960 32 Q CA 0.995 56.658 55.803 -0.234 0.000 0.843 32 Q CB -0.352 28.120 28.738 -0.443 0.000 0.927 32 Q HN 0.735 nan 8.270 nan 0.000 0.487 33 F N 0.112 120.099 119.950 0.062 0.000 2.746 33 F HA 0.352 4.881 4.527 0.004 0.000 0.297 33 F C 1.282 177.138 175.800 0.094 0.000 1.113 33 F CA 0.422 58.455 58.000 0.054 0.000 1.367 33 F CB 0.338 39.347 39.000 0.015 0.000 1.111 33 F HN 0.100 nan 8.300 nan 0.000 0.590 34 G N 0.623 109.608 108.800 0.307 0.000 2.795 34 G HA2 -0.329 3.633 3.960 0.004 0.000 0.664 34 G HA3 -0.329 3.633 3.960 0.004 0.000 0.664 34 G C 0.171 175.252 174.900 0.303 0.000 1.381 34 G CA -0.172 45.089 45.100 0.269 0.000 0.853 34 G HN 0.160 nan 8.290 nan 0.000 0.545 35 F N 0.398 120.304 119.950 -0.073 0.000 2.075 35 F HA -0.018 4.509 4.527 0.000 0.000 0.297 35 F C 2.640 178.281 175.800 -0.266 0.000 1.113 35 F CA 2.768 60.529 58.000 -0.398 0.000 1.218 35 F CB -0.162 38.194 39.000 -1.075 0.000 0.984 35 F HN 0.556 nan 8.300 nan 0.000 0.472 36 H N -0.920 118.081 119.070 -0.116 0.000 2.436 36 H HA 0.120 4.677 4.556 0.003 0.000 0.294 36 H C 2.460 177.716 175.328 -0.119 0.000 1.048 36 H CA 1.078 57.011 56.048 -0.191 0.000 1.353 36 H CB -0.938 28.813 29.762 -0.018 0.000 1.414 36 H HN 0.437 nan 8.280 nan 0.000 0.536 37 G N 0.521 109.374 108.800 0.088 0.000 2.448 37 G HA2 -0.132 3.831 3.960 0.004 0.000 0.218 37 G HA3 -0.132 3.831 3.960 0.004 0.000 0.218 37 G C 0.706 175.603 174.900 -0.005 0.000 1.135 37 G CA 0.286 45.438 45.100 0.087 0.000 0.784 37 G HN 0.207 nan 8.290 nan 0.000 0.543 38 T N 1.406 115.947 114.554 -0.022 0.000 2.884 38 T HA 0.433 4.785 4.350 0.004 0.000 0.298 38 T C 0.035 174.599 174.700 -0.226 0.000 0.998 38 T CA -0.229 61.779 62.100 -0.153 0.000 1.124 38 T CB 1.152 69.950 68.868 -0.117 0.000 0.931 38 T HN 0.105 nan 8.240 nan 0.000 0.531 39 R N 3.053 123.388 120.500 -0.275 0.000 2.460 39 R HA 0.410 4.752 4.340 0.004 0.000 0.303 39 R C 1.541 177.716 176.300 -0.208 0.000 0.968 39 R CA -0.772 55.200 56.100 -0.214 0.000 0.889 39 R CB 0.673 30.860 30.300 -0.189 0.000 1.123 39 R HN 0.682 nan 8.270 nan 0.000 0.455 40 L N 1.595 122.732 121.223 -0.143 0.000 2.079 40 L HA -0.217 4.125 4.340 0.004 0.000 0.210 40 L C 3.224 180.040 176.870 -0.090 0.000 1.081 40 L CA 2.336 57.116 54.840 -0.100 0.000 0.752 40 L CB -0.820 41.221 42.059 -0.030 0.000 0.896 40 L HN 1.018 nan 8.230 nan 0.000 0.433 41 E N 1.066 121.213 120.200 -0.087 0.000 2.086 41 E HA -0.337 4.015 4.350 0.004 0.000 0.200 41 E C 1.918 178.459 176.600 -0.099 0.000 1.012 41 E CA 2.082 58.435 56.400 -0.077 0.000 0.812 41 E CB -0.951 28.703 29.700 -0.077 0.000 0.743 41 E HN 0.824 nan 8.360 nan 0.000 0.453 42 Q N -0.537 119.173 119.800 -0.150 0.000 2.137 42 Q HA 0.137 4.479 4.340 0.004 0.000 0.198 42 Q C 2.471 178.382 176.000 -0.149 0.000 0.960 42 Q CA 1.206 56.910 55.803 -0.167 0.000 0.847 42 Q CB -0.236 28.349 28.738 -0.254 0.000 0.915 42 Q HN 0.563 nan 8.270 nan 0.000 0.448 43 I N 1.856 122.320 120.570 -0.177 0.000 2.208 43 I HA -0.287 3.885 4.170 0.004 0.000 0.245 43 I C 2.584 178.654 176.117 -0.078 0.000 1.097 43 I CA 1.093 62.299 61.300 -0.156 0.000 1.363 43 I CB -0.449 37.424 38.000 -0.212 0.000 1.051 43 I HN 0.337 nan 8.210 nan 0.000 0.413 44 A N 0.141 122.929 122.820 -0.054 0.000 1.902 44 A HA -0.273 4.050 4.320 0.004 0.000 0.217 44 A C 2.317 179.890 177.584 -0.018 0.000 1.181 44 A CA 1.943 53.973 52.037 -0.012 0.000 0.623 44 A CB -0.631 18.370 19.000 0.001 0.000 0.818 44 A HN 0.481 nan 8.150 nan 0.000 0.443 45 E N -0.692 119.486 120.200 -0.037 0.000 2.031 45 E HA -0.202 4.150 4.350 0.004 0.000 0.193 45 E C 1.949 178.534 176.600 -0.025 0.000 0.994 45 E CA 1.403 57.784 56.400 -0.031 0.000 0.800 45 E CB -0.210 29.465 29.700 -0.042 0.000 0.752 45 E HN 0.458 nan 8.360 nan 0.000 0.447 46 L N 0.606 121.808 121.223 -0.034 0.000 2.131 46 L HA -0.085 4.258 4.340 0.004 0.000 0.210 46 L C 2.061 178.922 176.870 -0.015 0.000 1.092 46 L CA 2.000 56.826 54.840 -0.024 0.000 0.759 46 L CB -0.349 41.693 42.059 -0.028 0.000 0.903 46 L HN 0.141 nan 8.230 nan 0.000 0.435 47 A N -0.841 121.970 122.820 -0.015 0.000 2.167 47 A HA 0.316 4.638 4.320 0.004 0.000 0.214 47 A C 1.675 179.263 177.584 0.006 0.000 1.151 47 A CA 0.618 52.654 52.037 -0.002 0.000 0.735 47 A CB -0.974 18.031 19.000 0.008 0.000 0.802 47 A HN 0.838 nan 8.150 nan 0.000 0.467 48 G N -0.922 107.880 108.800 0.003 0.000 2.246 48 G HA2 -0.014 3.948 3.960 0.004 0.000 0.273 48 G HA3 -0.014 3.948 3.960 0.004 0.000 0.273 48 G C 0.200 175.109 174.900 0.016 0.000 1.055 48 G CA 0.883 45.987 45.100 0.006 0.000 0.851 48 G HN 1.925 nan 8.290 nan 0.000 0.500 49 V N -3.380 116.548 119.914 0.024 0.000 3.181 49 V HA 0.972 5.094 4.120 0.004 0.000 0.308 49 V C 0.410 176.527 176.094 0.038 0.000 1.214 49 V CA -0.003 62.321 62.300 0.041 0.000 1.053 49 V CB 1.666 33.532 31.823 0.072 0.000 1.069 49 V HN 1.559 nan 8.190 nan 0.000 0.441 50 S N 0.501 116.228 115.700 0.044 0.000 2.652 50 S HA 0.393 4.866 4.470 0.004 0.000 0.270 50 S C 0.820 175.451 174.600 0.053 0.000 1.243 50 S CA 0.139 58.360 58.200 0.035 0.000 0.999 50 S CB 1.295 64.510 63.200 0.025 0.000 0.973 50 S HN 1.023 nan 8.310 nan 0.000 0.544 51 K N 0.505 120.928 120.400 0.038 0.000 2.026 51 K HA -0.125 4.197 4.320 0.004 0.000 0.208 51 K C 1.982 178.624 176.600 0.069 0.000 1.048 51 K CA 1.951 58.266 56.287 0.046 0.000 0.929 51 K CB -0.954 31.560 32.500 0.023 0.000 0.713 51 K HN 0.820 nan 8.250 nan 0.000 0.439 52 T N 0.997 115.583 114.554 0.053 0.000 2.665 52 T HA -0.201 4.151 4.350 0.004 0.000 0.268 52 T C 1.668 176.421 174.700 0.088 0.000 1.035 52 T CA 1.655 63.788 62.100 0.055 0.000 1.151 52 T CB -0.479 68.403 68.868 0.024 0.000 0.862 52 T HN 0.410 nan 8.240 nan 0.000 0.438 53 N N 0.741 119.496 118.700 0.090 0.000 2.120 53 N HA -0.059 4.683 4.740 0.004 0.000 0.188 53 N C 2.105 177.780 175.510 0.275 0.000 1.024 53 N CA 0.981 54.116 53.050 0.142 0.000 0.852 53 N CB -0.168 38.399 38.487 0.133 0.000 1.003 53 N HN 0.352 nan 8.380 nan 0.000 0.424 54 L N 1.188 122.554 121.223 0.240 0.000 2.017 54 L HA -0.130 4.212 4.340 0.004 0.000 0.208 54 L C 2.244 179.291 176.870 0.295 0.000 1.073 54 L CA 1.079 56.102 54.840 0.306 0.000 0.745 54 L CB -0.259 41.928 42.059 0.213 0.000 0.894 54 L HN 0.196 nan 8.230 nan 0.000 0.432 55 L N -1.197 120.141 121.223 0.192 0.000 2.191 55 L HA -0.254 4.088 4.340 0.004 0.000 0.212 55 L C 2.477 179.391 176.870 0.072 0.000 1.103 55 L CA 1.285 56.209 54.840 0.140 0.000 0.769 55 L CB -0.642 41.475 42.059 0.097 0.000 0.908 55 L HN 0.399 nan 8.230 nan 0.000 0.438 56 Y N -0.592 119.666 120.300 -0.069 0.000 2.224 56 Y HA -0.310 4.242 4.550 0.004 0.000 0.289 56 Y C 2.077 177.745 175.900 -0.387 0.000 1.146 56 Y CA 1.710 59.667 58.100 -0.239 0.000 1.182 56 Y CB -0.169 38.088 38.460 -0.339 0.000 0.983 56 Y HN 0.087 nan 8.280 nan 0.000 0.524 57 Y N -1.950 118.232 120.300 -0.197 0.000 2.389 57 Y HA 0.136 4.689 4.550 0.004 0.000 0.292 57 Y C -0.065 175.288 175.900 -0.911 0.000 1.117 57 Y CA 0.214 57.953 58.100 -0.601 0.000 1.195 57 Y CB 0.199 38.307 38.460 -0.586 0.000 1.076 57 Y HN -0.135 nan 8.280 nan 0.000 0.548 58 F N 1.164 121.203 119.950 0.147 0.000 2.513 58 F HA 0.359 4.887 4.527 0.002 0.000 0.358 58 F C -2.170 173.674 175.800 0.075 0.000 1.118 58 F CA -2.525 55.536 58.000 0.102 0.000 1.037 58 F CB 1.372 40.452 39.000 0.134 0.000 1.276 58 F HN -0.193 nan 8.300 nan 0.000 0.446 59 P HA 0.035 nan 4.420 nan 0.000 0.253 59 P C -0.239 177.130 177.300 0.114 0.000 1.260 59 P CA 0.443 63.596 63.100 0.089 0.000 0.800 59 P CB 0.417 32.129 31.700 0.021 0.000 1.162 60 S N -2.288 113.511 115.700 0.165 0.000 2.552 60 S HA 0.318 4.790 4.470 0.004 0.000 0.272 60 S C 0.704 175.429 174.600 0.207 0.000 1.150 60 S CA -0.827 57.465 58.200 0.154 0.000 0.849 60 S CB 1.864 65.143 63.200 0.131 0.000 1.113 60 S HN -0.185 nan 8.310 nan 0.000 0.458 61 K N 1.028 121.546 120.400 0.197 0.000 2.063 61 K HA -0.187 4.136 4.320 0.004 0.000 0.208 61 K C 1.901 178.751 176.600 0.416 0.000 1.048 61 K CA 2.022 58.474 56.287 0.276 0.000 0.928 61 K CB -0.377 32.197 32.500 0.124 0.000 0.713 61 K HN 0.793 nan 8.250 nan 0.000 0.442 62 E N -0.131 120.297 120.200 0.380 0.000 2.097 62 E HA -0.258 4.094 4.350 0.004 0.000 0.196 62 E C 1.734 178.441 176.600 0.179 0.000 1.000 62 E CA 1.326 57.876 56.400 0.250 0.000 0.804 62 E CB -0.172 29.612 29.700 0.140 0.000 0.740 62 E HN 0.437 nan 8.360 nan 0.000 0.454 63 A N 0.935 123.869 122.820 0.190 0.000 1.858 63 A HA -0.185 4.138 4.320 0.004 0.000 0.216 63 A C 2.158 179.857 177.584 0.191 0.000 1.190 63 A CA 1.496 53.648 52.037 0.192 0.000 0.617 63 A CB -0.805 18.336 19.000 0.235 0.000 0.827 63 A HN 0.397 nan 8.150 nan 0.000 0.443 64 L N -1.551 119.790 121.223 0.196 0.000 2.017 64 L HA -0.163 4.179 4.340 0.004 0.000 0.208 64 L C 2.329 179.219 176.870 0.033 0.000 1.073 64 L CA 2.512 57.328 54.840 -0.040 0.000 0.745 64 L CB -1.096 41.001 42.059 0.064 0.000 0.894 64 L HN 0.540 nan 8.230 nan 0.000 0.432 65 Y N -0.253 120.045 120.300 -0.004 0.000 2.128 65 Y HA -0.266 4.287 4.550 0.005 0.000 0.284 65 Y C 2.370 178.113 175.900 -0.262 0.000 1.154 65 Y CA 2.175 60.062 58.100 -0.356 0.000 1.149 65 Y CB -0.188 37.928 38.460 -0.573 0.000 0.976 65 Y HN 0.233 nan 8.280 nan 0.000 0.505 66 I N 0.111 120.633 120.570 -0.080 0.000 2.361 66 I HA -0.298 3.875 4.170 0.004 0.000 0.251 66 I C 2.612 178.653 176.117 -0.127 0.000 1.133 66 I CA 1.107 62.327 61.300 -0.135 0.000 1.413 66 I CB -0.580 37.402 38.000 -0.031 0.000 1.073 66 I HN 0.351 nan 8.210 nan 0.000 0.424 67 A N 0.415 123.188 122.820 -0.078 0.000 1.898 67 A HA -0.166 4.156 4.320 0.004 0.000 0.216 67 A C 2.486 179.993 177.584 -0.128 0.000 1.181 67 A CA 1.869 53.874 52.037 -0.054 0.000 0.620 67 A CB -1.032 17.954 19.000 -0.023 0.000 0.819 67 A HN 0.356 nan 8.150 nan 0.000 0.442 68 V N -1.140 118.658 119.914 -0.193 0.000 2.427 68 V HA -0.150 3.972 4.120 0.004 0.000 0.248 68 V C 2.147 178.105 176.094 -0.227 0.000 1.051 68 V CA 2.025 64.215 62.300 -0.183 0.000 1.048 68 V CB -0.682 31.068 31.823 -0.122 0.000 0.666 68 V HN 0.459 nan 8.190 nan 0.000 0.456 69 L N -0.327 120.707 121.223 -0.315 0.000 2.141 69 L HA -0.060 4.282 4.340 0.004 0.000 0.209 69 L C 2.929 179.707 176.870 -0.154 0.000 1.094 69 L CA 1.978 56.656 54.840 -0.271 0.000 0.763 69 L CB -0.505 41.328 42.059 -0.377 0.000 0.908 69 L HN 0.318 nan 8.230 nan 0.000 0.437 70 R N -0.066 120.356 120.500 -0.129 0.000 2.075 70 R HA -0.184 4.158 4.340 0.004 0.000 0.232 70 R C 2.360 178.603 176.300 -0.095 0.000 1.126 70 R CA 1.274 57.328 56.100 -0.077 0.000 0.963 70 R CB -0.184 30.091 30.300 -0.042 0.000 0.858 70 R HN 0.293 nan 8.270 nan 0.000 0.435 71 Q N 0.107 119.841 119.800 -0.110 0.000 2.096 71 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 71 Q C 1.931 177.816 176.000 -0.191 0.000 0.982 71 Q CA 1.897 57.632 55.803 -0.114 0.000 0.850 71 Q CB -0.061 28.618 28.738 -0.098 0.000 0.901 71 Q HN 0.441 nan 8.270 nan 0.000 0.422 72 I N 0.381 120.776 120.570 -0.292 0.000 2.202 72 I HA -0.314 3.858 4.170 0.004 0.000 0.242 72 I C 2.263 178.019 176.117 -0.602 0.000 1.091 72 I CA 0.836 61.806 61.300 -0.549 0.000 1.368 72 I CB -0.257 37.307 38.000 -0.726 0.000 1.058 72 I HN 0.238 nan 8.210 nan 0.000 0.410 73 L N 0.417 121.414 121.223 -0.377 0.000 2.042 73 L HA -0.275 4.067 4.340 0.004 0.000 0.210 73 L C 2.194 179.020 176.870 -0.073 0.000 1.076 73 L CA 1.385 56.113 54.840 -0.187 0.000 0.749 73 L CB -0.686 41.334 42.059 -0.066 0.000 0.893 73 L HN 0.296 nan 8.230 nan 0.000 0.432 74 D N 0.077 120.429 120.400 -0.079 0.000 2.097 74 D HA -0.151 4.492 4.640 0.004 0.000 0.197 74 D C 2.243 178.539 176.300 -0.006 0.000 0.984 74 D CA 1.228 55.213 54.000 -0.026 0.000 0.826 74 D CB -0.172 40.612 40.800 -0.027 0.000 0.973 74 D HN 0.271 nan 8.370 nan 0.000 0.460 75 I N 0.070 120.609 120.570 -0.052 0.000 2.118 75 I HA -0.285 3.887 4.170 0.004 0.000 0.241 75 I C 2.349 178.540 176.117 0.124 0.000 1.070 75 I CA 1.004 62.300 61.300 -0.007 0.000 1.327 75 I CB -0.210 37.742 38.000 -0.080 0.000 1.034 75 I HN 0.096 nan 8.210 nan 0.000 0.405 76 W N 0.663 121.922 121.300 -0.069 0.000 2.355 76 W HA -0.107 4.555 4.660 0.004 0.000 0.309 76 W C 2.353 178.874 176.519 0.003 0.000 1.206 76 W CA 0.932 58.236 57.345 -0.069 0.000 1.284 76 W CB -1.057 28.260 29.460 -0.238 0.000 1.145 76 W HN 0.122 nan 8.180 nan 0.000 0.502 77 L N -0.055 121.285 121.223 0.196 0.000 2.554 77 L HA 0.026 4.368 4.340 0.004 0.000 0.226 77 L C 2.488 179.371 176.870 0.022 0.000 1.137 77 L CA 0.444 55.343 54.840 0.099 0.000 0.863 77 L CB -1.071 41.029 42.059 0.068 0.000 0.985 77 L HN -0.166 nan 8.230 nan 0.000 0.451 78 A N 1.613 124.466 122.820 0.055 0.000 1.859 78 A HA -0.193 4.129 4.320 0.004 0.000 0.218 78 A C -0.003 177.582 177.584 0.003 0.000 1.209 78 A CA 2.072 54.132 52.037 0.038 0.000 0.639 78 A CB -1.922 17.117 19.000 0.064 0.000 0.835 78 A HN 0.274 nan 8.150 nan 0.000 0.450 79 P HA -0.139 nan 4.420 nan 0.000 0.216 79 P C 1.619 178.734 177.300 -0.307 0.000 1.150 79 P CA 1.046 64.121 63.100 -0.041 0.000 0.843 79 P CB -0.092 31.622 31.700 0.024 0.000 0.787 80 L N 0.011 120.841 121.223 -0.655 0.000 2.072 80 L HA -0.058 4.284 4.340 0.004 0.000 0.205 80 L C 1.957 178.540 176.870 -0.478 0.000 1.079 80 L CA 1.913 56.139 54.840 -1.022 0.000 0.752 80 L CB -1.098 40.489 42.059 -0.786 0.000 0.906 80 L HN -0.207 nan 8.230 nan 0.000 0.436 81 K N -0.390 119.890 120.400 -0.200 0.000 2.211 81 K HA -0.103 4.219 4.320 0.004 0.000 0.204 81 K C 1.868 178.483 176.600 0.025 0.000 1.047 81 K CA 1.164 57.413 56.287 -0.062 0.000 0.935 81 K CB -0.298 32.192 32.500 -0.017 0.000 0.728 81 K HN 0.474 nan 8.250 nan 0.000 0.452 82 A N 0.952 123.826 122.820 0.090 0.000 2.119 82 A HA 0.002 4.324 4.320 0.004 0.000 0.216 82 A C 0.378 178.248 177.584 0.477 0.000 1.152 82 A CA 0.143 52.334 52.037 0.257 0.000 0.708 82 A CB -0.240 18.924 19.000 0.274 0.000 0.805 82 A HN 0.040 nan 8.150 nan 0.000 0.460 83 F N 1.071 121.114 119.950 0.154 0.000 2.602 83 F HA 0.291 4.821 4.527 0.004 0.000 0.367 83 F C 1.060 176.675 175.800 -0.308 0.000 1.126 83 F CA 0.094 58.150 58.000 0.094 0.000 1.321 83 F CB 0.276 39.335 39.000 0.098 0.000 1.094 83 F HN 0.116 nan 8.300 nan 0.000 0.594 84 R N 1.303 121.333 120.500 -0.782 0.000 2.867 84 R HA 0.141 4.484 4.340 0.004 0.000 0.268 84 R C 0.926 176.999 176.300 -0.379 0.000 1.014 84 R CA -0.770 54.943 56.100 -0.645 0.000 0.946 84 R CB 1.135 30.932 30.300 -0.839 0.000 1.208 84 R HN 0.730 nan 8.270 nan 0.000 0.477 85 E N 0.543 120.623 120.200 -0.200 0.000 2.267 85 E HA -0.209 4.143 4.350 0.004 0.000 0.197 85 E C -0.387 176.400 176.600 0.312 0.000 0.998 85 E CA 1.930 58.286 56.400 -0.074 0.000 0.830 85 E CB 0.242 29.881 29.700 -0.101 0.000 0.751 85 E HN 0.534 nan 8.360 nan 0.000 0.491 86 D N -1.336 119.164 120.400 0.167 0.000 2.501 86 D HA 0.101 4.743 4.640 0.004 0.000 0.224 86 D C -0.101 176.325 176.300 0.211 0.000 1.202 86 D CA -0.399 53.718 54.000 0.195 0.000 0.829 86 D CB -0.546 40.318 40.800 0.108 0.000 1.023 86 D HN 0.085 nan 8.370 nan 0.000 0.499 87 F N 1.292 121.277 119.950 0.058 0.000 2.444 87 F HA 0.391 4.921 4.527 0.004 0.000 0.331 87 F C 1.298 176.844 175.800 -0.424 0.000 1.167 87 F CA -1.296 56.608 58.000 -0.160 0.000 1.262 87 F CB 0.749 39.642 39.000 -0.178 0.000 1.196 87 F HN -0.029 nan 8.300 nan 0.000 0.583 88 A N 3.940 126.658 122.820 -0.170 0.000 2.396 88 A HA 0.240 4.562 4.320 0.004 0.000 0.279 88 A C -1.900 175.407 177.584 -0.462 0.000 1.165 88 A CA -1.330 50.515 52.037 -0.319 0.000 0.824 88 A CB 0.066 18.938 19.000 -0.214 0.000 1.100 88 A HN 0.433 nan 8.150 nan 0.000 0.516 89 P HA -0.140 nan 4.420 nan 0.000 0.215 89 P C 1.507 178.569 177.300 -0.396 0.000 1.157 89 P CA 0.840 63.430 63.100 -0.850 0.000 0.863 89 P CB 0.026 30.987 31.700 -1.232 0.000 0.787 90 L N -0.798 120.251 121.223 -0.290 0.000 2.012 90 L HA -0.198 4.144 4.340 0.004 0.000 0.210 90 L C 2.556 179.348 176.870 -0.129 0.000 1.073 90 L CA 1.807 56.553 54.840 -0.157 0.000 0.748 90 L CB -1.340 40.642 42.059 -0.129 0.000 0.891 90 L HN -0.046 nan 8.230 nan 0.000 0.431 91 A N 0.031 122.753 122.820 -0.164 0.000 1.902 91 A HA -0.172 4.151 4.320 0.004 0.000 0.217 91 A C 2.543 180.048 177.584 -0.132 0.000 1.181 91 A CA 1.755 53.710 52.037 -0.137 0.000 0.623 91 A CB -0.729 18.177 19.000 -0.157 0.000 0.818 91 A HN 0.410 nan 8.150 nan 0.000 0.443 92 A N -0.186 122.510 122.820 -0.206 0.000 1.933 92 A HA -0.092 4.230 4.320 0.004 0.000 0.218 92 A C 2.115 179.733 177.584 0.056 0.000 1.175 92 A CA 1.574 53.491 52.037 -0.200 0.000 0.628 92 A CB -0.571 18.131 19.000 -0.497 0.000 0.814 92 A HN 0.512 nan 8.150 nan 0.000 0.444 93 I N -0.834 119.779 120.570 0.072 0.000 2.353 93 I HA -0.226 3.946 4.170 0.004 0.000 0.248 93 I C 2.432 178.659 176.117 0.183 0.000 1.119 93 I CA 1.277 62.731 61.300 0.257 0.000 1.417 93 I CB -0.246 37.862 38.000 0.179 0.000 1.078 93 I HN 0.290 nan 8.210 nan 0.000 0.421 94 K N 0.416 120.859 120.400 0.072 0.000 2.063 94 K HA -0.194 4.128 4.320 0.004 0.000 0.208 94 K C 2.236 178.881 176.600 0.075 0.000 1.048 94 K CA 1.733 58.044 56.287 0.038 0.000 0.928 94 K CB -0.166 32.331 32.500 -0.006 0.000 0.713 94 K HN 0.128 nan 8.250 nan 0.000 0.442 95 E N -0.037 120.224 120.200 0.101 0.000 2.072 95 E HA -0.159 4.193 4.350 0.004 0.000 0.191 95 E C 1.542 178.288 176.600 0.244 0.000 0.985 95 E CA 0.947 57.425 56.400 0.130 0.000 0.801 95 E CB -0.415 29.335 29.700 0.084 0.000 0.750 95 E HN 0.472 nan 8.360 nan 0.000 0.452 96 Y N 0.273 120.673 120.300 0.167 0.000 2.128 96 Y HA -0.257 4.295 4.550 0.003 0.000 0.284 96 Y C 2.266 178.239 175.900 0.122 0.000 1.154 96 Y CA 1.724 59.938 58.100 0.190 0.000 1.149 96 Y CB -0.169 38.469 38.460 0.297 0.000 0.976 96 Y HN 0.123 nan 8.280 nan 0.000 0.505 97 I N 0.417 121.030 120.570 0.071 0.000 2.163 97 I HA -0.372 3.800 4.170 0.004 0.000 0.243 97 I C 2.662 178.769 176.117 -0.017 0.000 1.085 97 I CA 1.871 63.129 61.300 -0.070 0.000 1.347 97 I CB -0.447 37.514 38.000 -0.064 0.000 1.044 97 I HN 0.227 nan 8.210 nan 0.000 0.408 98 R N 1.422 121.948 120.500 0.042 0.000 2.073 98 R HA -0.159 4.183 4.340 0.004 0.000 0.234 98 R C 2.292 178.678 176.300 0.144 0.000 1.134 98 R CA 1.531 57.673 56.100 0.070 0.000 0.952 98 R CB -0.318 30.032 30.300 0.083 0.000 0.850 98 R HN 0.288 nan 8.270 nan 0.000 0.433 99 L N 0.639 121.960 121.223 0.164 0.000 2.093 99 L HA -0.141 4.201 4.340 0.004 0.000 0.208 99 L C 2.536 179.514 176.870 0.180 0.000 1.085 99 L CA 1.150 56.103 54.840 0.188 0.000 0.755 99 L CB -0.363 41.828 42.059 0.221 0.000 0.904 99 L HN 0.161 nan 8.230 nan 0.000 0.435 100 K N 0.220 120.696 120.400 0.126 0.000 2.057 100 K HA -0.090 4.232 4.320 0.004 0.000 0.206 100 K C 2.112 178.760 176.600 0.080 0.000 1.050 100 K CA 1.206 57.523 56.287 0.049 0.000 0.935 100 K CB -0.342 32.082 32.500 -0.126 0.000 0.715 100 K HN 0.302 nan 8.250 nan 0.000 0.439 101 L N 1.038 122.306 121.223 0.075 0.000 2.093 101 L HA -0.161 4.181 4.340 0.004 0.000 0.208 101 L C 2.299 179.383 176.870 0.356 0.000 1.085 101 L CA 1.129 56.040 54.840 0.119 0.000 0.755 101 L CB -0.319 41.663 42.059 -0.128 0.000 0.904 101 L HN 0.227 nan 8.230 nan 0.000 0.435 102 E N -0.331 120.089 120.200 0.367 0.000 2.049 102 E HA -0.235 4.117 4.350 0.004 0.000 0.198 102 E C 2.239 178.949 176.600 0.184 0.000 1.007 102 E CA 1.642 58.196 56.400 0.257 0.000 0.809 102 E CB -0.215 29.584 29.700 0.167 0.000 0.749 102 E HN 0.271 nan 8.360 nan 0.000 0.450 103 V N 1.054 121.087 119.914 0.199 0.000 2.407 103 V HA -0.244 3.879 4.120 0.004 0.000 0.248 103 V C 2.304 178.539 176.094 0.235 0.000 1.055 103 V CA 1.770 64.198 62.300 0.215 0.000 1.049 103 V CB -0.392 31.615 31.823 0.307 0.000 0.662 103 V HN 0.196 nan 8.190 nan 0.000 0.455 104 S N -0.649 115.198 115.700 0.245 0.000 2.368 104 S HA -0.230 4.242 4.470 0.004 0.000 0.225 104 S C 2.124 176.857 174.600 0.222 0.000 1.030 104 S CA 1.774 60.121 58.200 0.245 0.000 0.999 104 S CB -0.368 62.980 63.200 0.248 0.000 0.844 104 S HN 0.571 nan 8.310 nan 0.000 0.459 105 R N 0.921 121.558 120.500 0.228 0.000 2.081 105 R HA -0.114 4.228 4.340 0.004 0.000 0.235 105 R C 1.207 177.568 176.300 0.102 0.000 1.131 105 R CA 1.786 57.991 56.100 0.175 0.000 0.960 105 R CB -0.173 30.208 30.300 0.134 0.000 0.856 105 R HN 0.270 nan 8.270 nan 0.000 0.436 106 D N -1.690 118.762 120.400 0.087 0.000 2.201 106 D HA -0.087 4.555 4.640 0.004 0.000 0.209 106 D C 0.372 176.706 176.300 0.056 0.000 0.961 106 D CA 1.590 55.620 54.000 0.050 0.000 0.861 106 D CB 0.158 40.979 40.800 0.035 0.000 0.997 106 D HN 0.380 nan 8.370 nan 0.000 0.486 107 Y N 0.832 121.180 120.300 0.080 0.000 2.516 107 Y HA 0.359 4.911 4.550 0.004 0.000 0.341 107 Y C -1.833 174.119 175.900 0.088 0.000 0.912 107 Y CA -1.549 56.587 58.100 0.060 0.000 1.167 107 Y CB 0.192 38.668 38.460 0.027 0.000 1.195 107 Y HN -0.075 nan 8.280 nan 0.000 0.610 108 P HA -0.252 nan 4.420 nan 0.000 0.218 108 P C 1.545 178.901 177.300 0.093 0.000 1.149 108 P CA 1.876 65.048 63.100 0.120 0.000 0.817 108 P CB 0.224 31.988 31.700 0.107 0.000 0.785 109 Q N 0.290 120.125 119.800 0.059 0.000 2.224 109 Q HA -0.090 4.252 4.340 0.004 0.000 0.203 109 Q C 2.022 178.045 176.000 0.038 0.000 0.970 109 Q CA 1.795 57.625 55.803 0.046 0.000 0.865 109 Q CB -1.350 27.407 28.738 0.032 0.000 0.922 109 Q HN 0.151 nan 8.270 nan 0.000 0.445 110 A N 1.631 124.458 122.820 0.012 0.000 1.858 110 A HA -0.184 4.139 4.320 0.004 0.000 0.216 110 A C 2.410 179.983 177.584 -0.018 0.000 1.190 110 A CA 2.120 54.118 52.037 -0.064 0.000 0.617 110 A CB -1.019 17.886 19.000 -0.159 0.000 0.827 110 A HN 0.503 nan 8.150 nan 0.000 0.443 111 S N -0.499 115.273 115.700 0.119 0.000 2.359 111 S HA -0.231 4.242 4.470 0.004 0.000 0.224 111 S C 2.222 176.988 174.600 0.277 0.000 1.035 111 S CA 1.629 60.037 58.200 0.347 0.000 1.018 111 S CB -0.404 63.024 63.200 0.380 0.000 0.876 111 S HN 0.602 nan 8.310 nan 0.000 0.448 112 R N 0.043 120.643 120.500 0.167 0.000 2.080 112 R HA -0.090 4.252 4.340 0.004 0.000 0.236 112 R C 2.378 178.745 176.300 0.111 0.000 1.137 112 R CA 1.621 57.792 56.100 0.119 0.000 0.943 112 R CB -0.872 29.467 30.300 0.065 0.000 0.846 112 R HN 0.389 nan 8.270 nan 0.000 0.431 113 L N 0.430 121.705 121.223 0.088 0.000 2.046 113 L HA -0.158 4.184 4.340 0.004 0.000 0.208 113 L C 2.127 179.012 176.870 0.025 0.000 1.077 113 L CA 1.541 56.414 54.840 0.055 0.000 0.747 113 L CB -0.597 41.473 42.059 0.018 0.000 0.896 113 L HN 0.031 nan 8.230 nan 0.000 0.432 114 F N -0.333 119.580 119.950 -0.062 0.000 2.095 114 F HA -0.231 4.299 4.527 0.005 0.000 0.298 114 F C 2.062 177.888 175.800 0.043 0.000 1.104 114 F CA 1.186 59.157 58.000 -0.047 0.000 1.232 114 F CB -0.496 38.503 39.000 -0.002 0.000 0.987 114 F HN 0.243 nan 8.300 nan 0.000 0.475 120 A N 0.415 123.233 122.820 -0.004 0.000 2.251 120 A HA 0.514 4.836 4.320 0.004 0.000 0.209 120 A C 1.591 179.168 177.584 -0.011 0.000 1.187 120 A CA 1.149 53.187 52.037 0.002 0.000 0.823 120 A CB -0.204 18.803 19.000 0.012 0.000 0.846 120 A HN 0.779 nan 8.150 nan 0.000 0.486 121 G N -2.379 106.408 108.800 -0.022 0.000 2.134 121 G HA2 0.209 4.171 3.960 0.004 0.000 0.209 121 G HA3 0.209 4.171 3.960 0.004 0.000 0.209 121 G C 0.798 175.672 174.900 -0.044 0.000 0.993 121 G CA 0.620 45.706 45.100 -0.024 0.000 0.669 121 G HN 1.995 nan 8.290 nan 0.000 0.519 122 A N -0.585 122.191 122.820 -0.075 0.000 2.745 122 A HA -0.045 4.277 4.320 0.004 0.000 0.296 122 A C 0.242 177.774 177.584 -0.087 0.000 1.500 122 A CA 1.785 53.760 52.037 -0.104 0.000 0.766 122 A CB -1.412 17.533 19.000 -0.091 0.000 1.030 122 A HN 0.967 nan 8.150 nan 0.000 0.489 123 P HA -0.136 nan 4.420 nan 0.000 0.218 123 P C 1.332 178.560 177.300 -0.120 0.000 1.148 123 P CA 1.420 64.469 63.100 -0.085 0.000 0.822 123 P CB 0.062 31.715 31.700 -0.078 0.000 0.784 124 L N -2.707 118.420 121.223 -0.160 0.000 2.500 124 L HA 0.160 4.502 4.340 0.004 0.000 0.219 124 L C 1.512 178.320 176.870 -0.105 0.000 1.057 124 L CA -0.188 54.551 54.840 -0.168 0.000 0.854 124 L CB -0.197 41.696 42.059 -0.277 0.000 1.078 124 L HN -0.010 nan 8.230 nan 0.000 0.480 128 E N 1.181 121.388 120.200 0.012 0.000 2.153 128 E HA -0.055 4.297 4.350 0.004 0.000 0.194 128 E C 2.159 178.790 176.600 0.052 0.000 0.988 128 E CA 0.671 57.086 56.400 0.025 0.000 0.811 128 E CB 0.115 29.824 29.700 0.014 0.000 0.746 128 E HN 0.362 nan 8.360 nan 0.000 0.466 129 L N 0.192 121.451 121.223 0.061 0.000 2.023 129 L HA -0.140 4.202 4.340 0.004 0.000 0.205 129 L C 2.809 179.733 176.870 0.091 0.000 1.073 129 L CA 1.726 56.626 54.840 0.099 0.000 0.745 129 L CB -1.083 41.039 42.059 0.106 0.000 0.900 129 L HN 0.162 nan 8.230 nan 0.000 0.435 130 T N -2.312 112.281 114.554 0.065 0.000 2.849 130 T HA -0.074 4.278 4.350 0.004 0.000 0.270 130 T C 1.495 176.225 174.700 0.050 0.000 1.066 130 T CA 1.010 63.144 62.100 0.056 0.000 1.130 130 T CB -0.695 68.196 68.868 0.039 0.000 0.864 130 T HN 0.396 nan 8.240 nan 0.000 0.481 131 G N 1.244 110.072 108.800 0.045 0.000 2.908 131 G HA2 0.104 4.066 3.960 0.004 0.000 0.188 131 G HA3 0.104 4.066 3.960 0.004 0.000 0.188 131 G C 0.915 175.843 174.900 0.046 0.000 1.903 131 G CA 0.455 45.578 45.100 0.038 0.000 0.883 131 G HN 0.315 nan 8.290 nan 0.000 0.515 132 D N 0.059 120.485 120.400 0.043 0.000 2.154 132 D HA -0.158 4.484 4.640 0.004 0.000 0.190 132 D C 2.439 178.777 176.300 0.063 0.000 1.003 132 D CA 1.229 55.256 54.000 0.045 0.000 0.849 132 D CB -0.304 40.520 40.800 0.039 0.000 0.942 132 D HN 0.096 nan 8.370 nan 0.000 0.446 133 L N 1.601 122.876 121.223 0.087 0.000 1.970 133 L HA -0.178 4.164 4.340 0.004 0.000 0.212 133 L C 2.172 179.122 176.870 0.133 0.000 1.071 133 L CA 1.874 56.791 54.840 0.128 0.000 0.751 133 L CB -0.684 41.477 42.059 0.171 0.000 0.889 133 L HN -0.126 nan 8.230 nan 0.000 0.432 134 K N -0.432 120.038 120.400 0.117 0.000 2.044 134 K HA -0.226 4.096 4.320 0.004 0.000 0.210 134 K C 1.932 178.567 176.600 0.060 0.000 1.049 134 K CA 1.737 58.082 56.287 0.096 0.000 0.927 134 K CB -0.387 32.159 32.500 0.077 0.000 0.713 134 K HN 0.480 nan 8.250 nan 0.000 0.443 135 A N 2.139 124.987 122.820 0.047 0.000 1.883 135 A HA -0.177 4.145 4.320 0.004 0.000 0.217 135 A C 2.172 179.768 177.584 0.020 0.000 1.186 135 A CA 1.427 53.479 52.037 0.025 0.000 0.624 135 A CB -0.662 18.351 19.000 0.022 0.000 0.822 135 A HN 0.422 nan 8.150 nan 0.000 0.444 136 L N -0.279 120.965 121.223 0.036 0.000 2.046 136 L HA -0.121 4.221 4.340 0.004 0.000 0.208 136 L C 2.129 179.011 176.870 0.020 0.000 1.077 136 L CA 1.874 56.730 54.840 0.027 0.000 0.747 136 L CB -0.734 41.353 42.059 0.046 0.000 0.896 136 L HN 0.314 nan 8.230 nan 0.000 0.432 137 I N 0.138 120.737 120.570 0.048 0.000 2.353 137 I HA -0.199 3.973 4.170 0.004 0.000 0.248 137 I C 2.249 178.343 176.117 -0.038 0.000 1.119 137 I CA 0.845 62.156 61.300 0.017 0.000 1.417 137 I CB -1.341 36.694 38.000 0.057 0.000 1.078 137 I HN 0.219 nan 8.210 nan 0.000 0.421 138 D N 0.807 121.192 120.400 -0.024 0.000 2.123 138 D HA -0.229 4.413 4.640 0.004 0.000 0.196 138 D C 2.111 178.375 176.300 -0.060 0.000 0.992 138 D CA 1.188 55.162 54.000 -0.044 0.000 0.833 138 D CB -0.078 40.707 40.800 -0.025 0.000 0.954 138 D HN 0.433 nan 8.370 nan 0.000 0.455 139 E N 0.109 120.279 120.200 -0.050 0.000 2.077 139 E HA -0.159 4.194 4.350 0.004 0.000 0.193 139 E C 1.452 177.999 176.600 -0.089 0.000 0.989 139 E CA 0.890 57.252 56.400 -0.063 0.000 0.800 139 E CB 0.288 29.961 29.700 -0.046 0.000 0.746 139 E HN -0.002 nan 8.360 nan 0.000 0.452 140 K N -0.094 120.255 120.400 -0.084 0.000 2.361 140 K HA 0.116 4.438 4.320 0.004 0.000 0.196 140 K C 2.104 178.637 176.600 -0.112 0.000 1.039 140 K CA 0.245 56.478 56.287 -0.091 0.000 1.001 140 K CB 0.298 32.746 32.500 -0.087 0.000 0.795 140 K HN -0.023 nan 8.250 nan 0.000 0.495 141 S N 1.576 117.205 115.700 -0.119 0.000 2.345 141 S HA -0.110 4.362 4.470 0.004 0.000 0.220 141 S C 2.136 176.647 174.600 -0.148 0.000 1.031 141 S CA 1.249 59.368 58.200 -0.135 0.000 0.996 141 S CB -0.207 62.910 63.200 -0.138 0.000 0.882 141 S HN 0.417 nan 8.310 nan 0.000 0.445 142 A N 1.581 124.317 122.820 -0.141 0.000 1.884 142 A HA -0.169 4.153 4.320 0.004 0.000 0.219 142 A C 2.142 179.583 177.584 -0.238 0.000 1.197 142 A CA 1.768 53.713 52.037 -0.153 0.000 0.637 142 A CB -1.059 17.866 19.000 -0.127 0.000 0.827 142 A HN 0.395 nan 8.150 nan 0.000 0.450 143 L N -0.331 120.714 121.223 -0.296 0.000 1.997 143 L HA -0.234 4.108 4.340 0.004 0.000 0.216 143 L C 2.450 178.827 176.870 -0.821 0.000 1.074 143 L CA 2.188 56.706 54.840 -0.537 0.000 0.763 143 L CB -0.338 41.444 42.059 -0.461 0.000 0.890 143 L HN 0.502 nan 8.230 nan 0.000 0.434 144 I N -1.272 118.970 120.570 -0.546 0.000 2.226 144 I HA -0.310 3.862 4.170 0.004 0.000 0.245 144 I C 2.565 178.574 176.117 -0.181 0.000 1.100 144 I CA 1.142 62.211 61.300 -0.384 0.000 1.374 144 I CB -0.596 37.377 38.000 -0.044 0.000 1.057 144 I HN 0.328 nan 8.210 nan 0.000 0.413 145 A N 0.931 123.659 122.820 -0.154 0.000 1.948 145 A HA -0.191 4.131 4.320 0.004 0.000 0.220 145 A C 2.411 179.952 177.584 -0.072 0.000 1.177 145 A CA 2.066 54.053 52.037 -0.083 0.000 0.636 145 A CB -1.458 17.491 19.000 -0.086 0.000 0.815 145 A HN 0.493 nan 8.150 nan 0.000 0.449 146 G N -1.718 106.985 108.800 -0.162 0.000 2.422 146 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 146 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 146 G C 1.441 176.363 174.900 0.036 0.000 1.140 146 G CA 0.723 45.750 45.100 -0.122 0.000 0.775 146 G HN 0.745 nan 8.290 nan 0.000 0.545 147 W N 0.294 121.586 121.300 -0.015 0.000 2.355 147 W HA -0.080 4.582 4.660 0.004 0.000 0.309 147 W C 2.556 179.067 176.519 -0.013 0.000 1.206 147 W CA 0.249 57.585 57.345 -0.015 0.000 1.284 147 W CB -0.344 29.108 29.460 -0.012 0.000 1.145 147 W HN -0.005 nan 8.180 nan 0.000 0.502 148 V N 0.976 121.015 119.914 0.208 0.000 2.261 148 V HA -0.330 3.792 4.120 0.004 0.000 0.246 148 V C 2.465 178.605 176.094 0.076 0.000 1.047 148 V CA 1.975 64.343 62.300 0.112 0.000 1.015 148 V CB -1.019 30.842 31.823 0.064 0.000 0.642 148 V HN 0.131 nan 8.190 nan 0.000 0.446 149 K N 0.988 121.422 120.400 0.056 0.000 2.103 149 K HA -0.179 4.144 4.320 0.004 0.000 0.207 149 K C 2.168 178.796 176.600 0.046 0.000 1.048 149 K CA 2.038 58.346 56.287 0.034 0.000 0.930 149 K CB -0.292 32.215 32.500 0.011 0.000 0.716 149 K HN 0.624 nan 8.250 nan 0.000 0.444 150 S N -1.213 114.533 115.700 0.077 0.000 2.631 150 S HA 0.130 4.602 4.470 0.004 0.000 0.217 150 S C 1.141 175.780 174.600 0.065 0.000 0.958 150 S CA 0.711 58.956 58.200 0.076 0.000 0.920 150 S CB 0.115 63.381 63.200 0.110 0.000 0.776 150 S HN 0.498 nan 8.310 nan 0.000 0.517 151 G N 1.530 110.368 108.800 0.062 0.000 2.176 151 G HA2 -0.280 3.682 3.960 0.004 0.000 0.253 151 G HA3 -0.280 3.682 3.960 0.004 0.000 0.253 151 G C 0.724 175.641 174.900 0.030 0.000 0.979 151 G CA 0.431 45.555 45.100 0.039 0.000 0.641 151 G HN 0.568 nan 8.290 nan 0.000 0.530 152 K N -0.626 119.802 120.400 0.046 0.000 2.418 152 K HA 0.420 4.742 4.320 0.004 0.000 0.195 152 K C 0.902 177.490 176.600 -0.020 0.000 1.035 152 K CA 0.471 56.751 56.287 -0.013 0.000 1.003 152 K CB 0.314 32.778 32.500 -0.061 0.000 0.793 152 K HN 0.424 nan 8.250 nan 0.000 0.494 153 L N -0.329 120.921 121.223 0.044 0.000 2.376 153 L HA 0.463 4.805 4.340 0.004 0.000 0.258 153 L C -0.455 176.438 176.870 0.039 0.000 1.013 153 L CA -1.236 53.630 54.840 0.042 0.000 0.822 153 L CB 1.739 43.859 42.059 0.101 0.000 1.388 153 L HN -0.089 nan 8.230 nan 0.000 0.413 154 A N 1.702 124.536 122.820 0.024 0.000 2.386 154 A HA 0.468 4.790 4.320 0.004 0.000 0.246 154 A C -2.336 175.264 177.584 0.027 0.000 1.089 154 A CA -0.864 51.184 52.037 0.018 0.000 0.790 154 A CB -0.629 18.375 19.000 0.007 0.000 1.042 154 A HN 0.416 nan 8.150 nan 0.000 0.497 155 P HA 0.366 nan 4.420 nan 0.000 0.269 155 P C -1.042 176.267 177.300 0.015 0.000 1.263 155 P CA 0.420 63.531 63.100 0.018 0.000 0.813 155 P CB 0.236 31.943 31.700 0.011 0.000 0.868 156 I N 2.161 122.744 120.570 0.021 0.000 2.802 156 I HA 0.297 4.469 4.170 0.004 0.000 0.298 156 I C -0.796 175.330 176.117 0.016 0.000 1.176 156 I CA -1.150 60.161 61.300 0.018 0.000 1.025 156 I CB 2.374 40.386 38.000 0.021 0.000 1.243 156 I HN 0.192 nan 8.210 nan 0.000 0.424 157 D N 7.614 128.029 120.400 0.025 0.000 2.348 157 D HA 0.207 4.849 4.640 0.004 0.000 0.253 157 D C -1.927 174.346 176.300 -0.045 0.000 1.161 157 D CA -1.431 52.576 54.000 0.012 0.000 0.876 157 D CB 2.144 42.999 40.800 0.092 0.000 1.160 157 D HN 0.261 nan 8.370 nan 0.000 0.459 158 P HA -0.169 nan 4.420 nan 0.000 0.216 158 P C 1.118 178.245 177.300 -0.288 0.000 1.153 158 P CA 1.478 64.496 63.100 -0.137 0.000 0.858 158 P CB 0.299 31.917 31.700 -0.137 0.000 0.789 159 Q N -2.026 117.517 119.800 -0.427 0.000 2.083 159 Q HA -0.165 4.177 4.340 0.004 0.000 0.198 159 Q C 2.234 177.567 176.000 -1.112 0.000 0.969 159 Q CA 1.006 56.298 55.803 -0.852 0.000 0.838 159 Q CB -0.521 27.696 28.738 -0.869 0.000 0.900 159 Q HN 0.467 nan 8.270 nan 0.000 0.436 160 H N 0.259 119.027 119.070 -0.504 0.000 2.387 160 H HA -0.103 4.455 4.556 0.004 0.000 0.299 160 H C 2.158 177.355 175.328 -0.218 0.000 1.090 160 H CA 1.113 57.001 56.048 -0.266 0.000 1.332 160 H CB -0.086 29.621 29.762 -0.091 0.000 1.386 160 H HN 0.168 nan 8.280 nan 0.000 0.516 161 L N 0.979 122.134 121.223 -0.113 0.000 2.046 161 L HA -0.095 4.247 4.340 0.004 0.000 0.208 161 L C 2.242 178.991 176.870 -0.203 0.000 1.077 161 L CA 1.312 56.093 54.840 -0.100 0.000 0.747 161 L CB -0.772 41.258 42.059 -0.048 0.000 0.896 161 L HN 0.099 nan 8.230 nan 0.000 0.432 162 I N -1.206 119.128 120.570 -0.393 0.000 2.315 162 I HA -0.221 3.951 4.170 0.004 0.000 0.248 162 I C 0.957 176.604 176.117 -0.783 0.000 1.117 162 I CA 0.125 61.075 61.300 -0.583 0.000 1.404 162 I CB -0.273 37.294 38.000 -0.722 0.000 1.071 162 I HN 0.057 nan 8.210 nan 0.000 0.419 166 W N 2.343 123.534 121.300 -0.182 0.000 2.333 166 W HA -0.100 4.562 4.660 0.004 0.000 0.316 166 W C 2.716 179.135 176.519 -0.167 0.000 1.215 166 W CA 1.889 59.092 57.345 -0.236 0.000 1.278 166 W CB -1.297 28.067 29.460 -0.160 0.000 1.154 166 W HN 0.260 nan 8.180 nan 0.000 0.486 167 A N 0.496 123.416 122.820 0.168 0.000 1.877 167 A HA -0.203 4.119 4.320 0.004 0.000 0.216 167 A C 2.233 179.850 177.584 0.056 0.000 1.186 167 A CA 3.065 55.157 52.037 0.092 0.000 0.620 167 A CB -1.280 17.755 19.000 0.059 0.000 0.822 167 A HN 0.278 nan 8.150 nan 0.000 0.443 168 S N -0.416 115.306 115.700 0.036 0.000 2.428 168 S HA -0.136 4.336 4.470 0.004 0.000 0.230 168 S C 1.913 176.623 174.600 0.183 0.000 1.014 168 S CA 1.816 60.044 58.200 0.048 0.000 0.957 168 S CB -1.113 62.098 63.200 0.017 0.000 0.784 168 S HN 0.761 nan 8.310 nan 0.000 0.499 169 T N -0.240 114.380 114.554 0.110 0.000 2.937 169 T HA 0.070 4.422 4.350 0.004 0.000 0.260 169 T C 1.906 176.709 174.700 0.173 0.000 1.051 169 T CA 0.737 62.912 62.100 0.124 0.000 1.141 169 T CB -0.577 68.271 68.868 -0.034 0.000 0.879 169 T HN 0.436 nan 8.240 nan 0.000 0.459 170 Q N -0.098 119.745 119.800 0.073 0.000 2.230 170 Q HA -0.057 4.285 4.340 0.004 0.000 0.202 170 Q C 2.101 178.224 176.000 0.204 0.000 0.963 170 Q CA 1.245 57.104 55.803 0.094 0.000 0.866 170 Q CB -0.385 28.334 28.738 -0.032 0.000 0.931 170 Q HN 0.724 nan 8.270 nan 0.000 0.452 171 H N -0.420 118.694 119.070 0.074 0.000 2.394 171 H HA -0.226 4.332 4.556 0.004 0.000 0.297 171 H C 1.073 176.399 175.328 -0.003 0.000 1.113 171 H CA 1.942 57.970 56.048 -0.033 0.000 1.277 171 H CB -0.072 29.492 29.762 -0.330 0.000 1.370 171 H HN 0.341 nan 8.280 nan 0.000 0.506 172 Y N -0.901 119.508 120.300 0.182 0.000 2.439 172 Y HA -0.012 4.540 4.550 0.004 0.000 0.292 172 Y C 2.529 178.511 175.900 0.137 0.000 1.130 172 Y CA 0.738 58.938 58.100 0.167 0.000 1.254 172 Y CB -0.116 38.459 38.460 0.191 0.000 1.000 172 Y HN 0.386 nan 8.280 nan 0.000 0.554 173 A N -0.004 122.966 122.820 0.250 0.000 1.859 173 A HA -0.075 4.247 4.320 0.004 0.000 0.212 173 A C 1.775 179.427 177.584 0.114 0.000 1.238 173 A CA 1.364 53.511 52.037 0.184 0.000 0.613 173 A CB -0.649 18.473 19.000 0.203 0.000 0.904 173 A HN 0.234 nan 8.150 nan 0.000 0.457 174 D N -0.539 119.943 120.400 0.137 0.000 2.149 174 D HA -0.116 4.526 4.640 0.004 0.000 0.198 174 D C 0.756 176.989 176.300 -0.112 0.000 0.990 174 D CA 1.287 55.335 54.000 0.081 0.000 0.839 174 D CB -0.284 40.654 40.800 0.230 0.000 0.948 174 D HN 0.435 nan 8.370 nan 0.000 0.460 175 F N 0.019 119.810 119.950 -0.264 0.000 2.647 175 F HA 0.431 4.960 4.527 0.004 0.000 0.300 175 F C 1.849 177.510 175.800 -0.231 0.000 1.106 175 F CA -0.572 57.216 58.000 -0.354 0.000 1.313 175 F CB -0.208 38.289 39.000 -0.838 0.000 1.007 175 F HN -0.151 nan 8.300 nan 0.000 0.536 176 A N 1.226 124.040 122.820 -0.009 0.000 1.915 176 A HA -0.226 4.096 4.320 0.004 0.000 0.220 176 A C -0.156 177.430 177.584 0.004 0.000 1.198 176 A CA 2.099 54.156 52.037 0.033 0.000 0.647 176 A CB -1.876 17.157 19.000 0.054 0.000 0.825 176 A HN 0.229 nan 8.150 nan 0.000 0.456 177 P HA -0.183 nan 4.420 nan 0.000 0.216 177 P C 1.663 178.957 177.300 -0.009 0.000 1.150 177 P CA 1.706 64.788 63.100 -0.030 0.000 0.837 177 P CB -0.079 31.586 31.700 -0.058 0.000 0.786 178 Q N -0.396 119.411 119.800 0.012 0.000 2.096 178 Q HA -0.076 4.266 4.340 0.004 0.000 0.197 178 Q C 1.945 177.984 176.000 0.065 0.000 0.964 178 Q CA 1.082 56.920 55.803 0.059 0.000 0.838 178 Q CB -0.404 28.420 28.738 0.144 0.000 0.906 178 Q HN -0.035 nan 8.270 nan 0.000 0.444 179 V N 1.452 121.405 119.914 0.066 0.000 2.332 179 V HA -0.292 3.830 4.120 0.004 0.000 0.248 179 V C 2.229 178.333 176.094 0.016 0.000 1.055 179 V CA 2.354 64.709 62.300 0.091 0.000 1.038 179 V CB -0.648 31.269 31.823 0.156 0.000 0.651 179 V HN 0.495 nan 8.190 nan 0.000 0.450 180 E N 0.101 120.288 120.200 -0.022 0.000 2.047 180 E HA -0.194 4.158 4.350 0.004 0.000 0.191 180 E C 2.297 178.872 176.600 -0.041 0.000 0.987 180 E CA 1.183 57.540 56.400 -0.070 0.000 0.799 180 E CB -0.308 29.357 29.700 -0.057 0.000 0.752 180 E HN 0.520 nan 8.360 nan 0.000 0.449 181 A N 0.890 123.702 122.820 -0.013 0.000 1.915 181 A HA -0.261 4.061 4.320 0.004 0.000 0.220 181 A C 2.440 180.028 177.584 0.006 0.000 1.198 181 A CA 2.485 54.521 52.037 -0.001 0.000 0.647 181 A CB -1.139 17.869 19.000 0.012 0.000 0.825 181 A HN 0.405 nan 8.150 nan 0.000 0.456 182 V N -1.883 118.043 119.914 0.020 0.000 2.825 182 V HA -0.014 4.109 4.120 0.004 0.000 0.246 182 V C 2.201 178.312 176.094 0.029 0.000 1.068 182 V CA 2.402 64.722 62.300 0.033 0.000 1.088 182 V CB -0.665 31.192 31.823 0.056 0.000 0.733 182 V HN 0.748 nan 8.190 nan 0.000 0.468 183 T N -3.386 111.173 114.554 0.007 0.000 3.037 183 T HA 0.352 4.704 4.350 0.004 0.000 0.252 183 T C 1.822 176.484 174.700 -0.063 0.000 1.073 183 T CA 1.091 63.188 62.100 -0.005 0.000 1.091 183 T CB 0.255 69.109 68.868 -0.023 0.000 0.935 183 T HN 1.688 nan 8.240 nan 0.000 0.488 184 G N 1.117 109.865 108.800 -0.086 0.000 2.159 184 G HA2 0.100 4.063 3.960 0.004 0.000 0.256 184 G HA3 0.100 4.063 3.960 0.004 0.000 0.256 184 G C 0.188 174.996 174.900 -0.152 0.000 0.977 184 G CA -0.083 44.964 45.100 -0.088 0.000 0.652 184 G HN 1.347 nan 8.290 nan 0.000 0.531 185 A N -1.250 121.389 122.820 -0.302 0.000 2.527 185 A HA 1.068 5.390 4.320 0.004 0.000 0.293 185 A C 0.031 177.303 177.584 -0.520 0.000 1.117 185 A CA 0.599 52.364 52.037 -0.453 0.000 0.723 185 A CB 1.633 20.191 19.000 -0.736 0.000 1.313 185 A HN 1.899 nan 8.150 nan 0.000 0.411 186 T N -1.928 112.432 114.554 -0.323 0.000 2.865 186 T HA 0.512 4.864 4.350 0.004 0.000 0.294 186 T C 0.157 174.957 174.700 0.168 0.000 1.119 186 T CA -0.505 61.547 62.100 -0.079 0.000 1.007 186 T CB 0.605 69.481 68.868 0.014 0.000 1.225 186 T HN 0.387 nan 8.240 nan 0.000 0.515 187 L N 0.271 121.693 121.223 0.332 0.000 2.450 187 L HA 0.218 4.560 4.340 0.004 0.000 0.224 187 L C 2.671 179.723 176.870 0.304 0.000 1.149 187 L CA 1.287 56.396 54.840 0.448 0.000 0.816 187 L CB -0.807 41.504 42.059 0.420 0.000 0.932 187 L HN 0.653 nan 8.230 nan 0.000 0.449 188 R N -0.678 119.929 120.500 0.178 0.000 2.299 188 R HA 0.018 4.360 4.340 0.004 0.000 0.197 188 R C -0.217 176.138 176.300 0.092 0.000 0.971 188 R CA 0.058 56.214 56.100 0.093 0.000 1.030 188 R CB -0.062 30.271 30.300 0.055 0.000 0.932 188 R HN 0.364 nan 8.270 nan 0.000 0.477 189 D N 0.540 121.025 120.400 0.142 0.000 2.336 189 D HA -0.011 4.631 4.640 0.004 0.000 0.249 189 D C 0.705 177.126 176.300 0.201 0.000 1.213 189 D CA 0.014 54.100 54.000 0.144 0.000 0.870 189 D CB 1.567 42.453 40.800 0.143 0.000 1.076 189 D HN -0.072 nan 8.370 nan 0.000 0.483 190 E N 1.021 121.299 120.200 0.131 0.000 2.097 190 E HA -0.176 4.176 4.350 0.004 0.000 0.196 190 E C 2.221 178.931 176.600 0.185 0.000 1.000 190 E CA 0.679 57.158 56.400 0.133 0.000 0.804 190 E CB -0.479 29.258 29.700 0.062 0.000 0.740 190 E HN 0.446 nan 8.360 nan 0.000 0.454 191 V N 0.196 120.203 119.914 0.156 0.000 2.295 191 V HA -0.193 3.929 4.120 0.004 0.000 0.246 191 V C 2.042 178.228 176.094 0.154 0.000 1.049 191 V CA 2.201 64.582 62.300 0.136 0.000 1.024 191 V CB -0.633 31.262 31.823 0.120 0.000 0.648 191 V HN 0.437 nan 8.190 nan 0.000 0.447 192 F N -0.047 119.949 119.950 0.075 0.000 2.186 192 F HA -0.169 4.360 4.527 0.003 0.000 0.299 192 F C 2.061 177.883 175.800 0.037 0.000 1.090 192 F CA 1.391 59.424 58.000 0.055 0.000 1.307 192 F CB -0.404 38.639 39.000 0.071 0.000 1.019 192 F HN 0.177 nan 8.300 nan 0.000 0.489 193 F N 1.352 121.317 119.950 0.024 0.000 2.065 193 F HA -0.295 4.234 4.527 0.003 0.000 0.298 193 F C 2.506 178.189 175.800 -0.196 0.000 1.112 193 F CA 2.479 60.423 58.000 -0.094 0.000 1.212 193 F CB -1.082 37.915 39.000 -0.004 0.000 0.975 193 F HN 0.089 nan 8.300 nan 0.000 0.476 194 N N -0.190 118.507 118.700 -0.005 0.000 2.084 194 N HA -0.244 4.498 4.740 0.004 0.000 0.190 194 N C 1.861 177.225 175.510 -0.245 0.000 1.030 194 N CA 1.605 54.596 53.050 -0.098 0.000 0.849 194 N CB -0.197 38.312 38.487 0.036 0.000 1.012 194 N HN 0.516 nan 8.380 nan 0.000 0.423 195 Q N -0.327 119.331 119.800 -0.237 0.000 2.112 195 Q HA -0.149 4.193 4.340 0.004 0.000 0.206 195 Q C 1.982 177.726 176.000 -0.428 0.000 0.987 195 Q CA 2.148 57.782 55.803 -0.281 0.000 0.858 195 Q CB -0.202 28.385 28.738 -0.252 0.000 0.905 195 Q HN 0.447 nan 8.270 nan 0.000 0.420 196 T N 0.381 114.526 114.554 -0.681 0.000 2.737 196 T HA -0.103 4.249 4.350 0.004 0.000 0.265 196 T C 2.058 176.399 174.700 -0.599 0.000 1.038 196 T CA 1.341 62.981 62.100 -0.767 0.000 1.144 196 T CB -0.252 67.939 68.868 -1.128 0.000 0.866 196 T HN 0.059 nan 8.240 nan 0.000 0.434 197 V N 1.864 121.394 119.914 -0.639 0.000 2.295 197 V HA -0.147 3.975 4.120 0.004 0.000 0.246 197 V C 2.706 178.629 176.094 -0.285 0.000 1.049 197 V CA 1.517 63.528 62.300 -0.481 0.000 1.024 197 V CB -0.570 30.956 31.823 -0.494 0.000 0.648 197 V HN 0.407 nan 8.190 nan 0.000 0.447 198 E N 0.362 120.416 120.200 -0.244 0.000 2.085 198 E HA -0.196 4.156 4.350 0.004 0.000 0.194 198 E C 2.105 178.619 176.600 -0.144 0.000 0.994 198 E CA 1.231 57.536 56.400 -0.160 0.000 0.801 198 E CB -0.456 29.166 29.700 -0.129 0.000 0.743 198 E HN 0.645 nan 8.360 nan 0.000 0.453 199 N N 0.298 118.895 118.700 -0.172 0.000 2.173 199 N HA -0.087 4.656 4.740 0.004 0.000 0.184 199 N C 2.078 177.523 175.510 -0.108 0.000 1.025 199 N CA 0.874 53.849 53.050 -0.126 0.000 0.852 199 N CB 0.062 38.475 38.487 -0.122 0.000 0.998 199 N HN -0.012 nan 8.380 nan 0.000 0.427 200 V N 2.026 121.857 119.914 -0.139 0.000 2.343 200 V HA -0.226 3.896 4.120 0.004 0.000 0.247 200 V C 2.394 178.435 176.094 -0.089 0.000 1.051 200 V CA 1.580 63.820 62.300 -0.100 0.000 1.036 200 V CB -0.514 31.235 31.823 -0.123 0.000 0.654 200 V HN 0.305 nan 8.190 nan 0.000 0.451 201 Q N -0.596 119.141 119.800 -0.105 0.000 2.050 201 Q HA -0.212 4.130 4.340 0.004 0.000 0.202 201 Q C 2.591 178.555 176.000 -0.061 0.000 0.980 201 Q CA 1.648 57.405 55.803 -0.077 0.000 0.840 201 Q CB -0.265 28.424 28.738 -0.081 0.000 0.898 201 Q HN 0.469 nan 8.270 nan 0.000 0.424 202 R N 0.805 121.266 120.500 -0.066 0.000 2.082 202 R HA -0.167 4.175 4.340 0.004 0.000 0.234 202 R C 2.189 178.462 176.300 -0.045 0.000 1.136 202 R CA 1.484 57.553 56.100 -0.053 0.000 0.935 202 R CB -0.436 29.832 30.300 -0.054 0.000 0.842 202 R HN 0.278 nan 8.270 nan 0.000 0.430 203 I N 0.715 121.258 120.570 -0.046 0.000 2.127 203 I HA -0.335 3.837 4.170 0.004 0.000 0.241 203 I C 2.488 178.584 176.117 -0.035 0.000 1.075 203 I CA 1.457 62.734 61.300 -0.039 0.000 1.334 203 I CB -0.309 37.668 38.000 -0.040 0.000 1.040 203 I HN 0.248 nan 8.210 nan 0.000 0.405 204 I N 0.362 120.910 120.570 -0.036 0.000 2.163 204 I HA -0.285 3.887 4.170 0.004 0.000 0.240 204 I C 2.504 178.609 176.117 -0.021 0.000 1.081 204 I CA 1.269 62.552 61.300 -0.027 0.000 1.353 204 I CB -0.278 37.705 38.000 -0.028 0.000 1.054 204 I HN 0.160 nan 8.210 nan 0.000 0.407 205 I N 0.651 121.206 120.570 -0.025 0.000 2.179 205 I HA -0.225 3.947 4.170 0.004 0.000 0.242 205 I C 2.559 178.661 176.117 -0.026 0.000 1.088 205 I CA 1.566 62.852 61.300 -0.024 0.000 1.357 205 I CB -1.267 36.714 38.000 -0.031 0.000 1.051 205 I HN 0.285 nan 8.210 nan 0.000 0.409 206 E N 0.728 120.911 120.200 -0.029 0.000 2.204 206 E HA -0.129 4.223 4.350 0.004 0.000 0.195 206 E C 2.195 178.782 176.600 -0.022 0.000 0.990 206 E CA 1.090 57.474 56.400 -0.027 0.000 0.821 206 E CB -0.450 29.233 29.700 -0.028 0.000 0.750 206 E HN 0.538 nan 8.360 nan 0.000 0.477 207 G N 1.272 110.059 108.800 -0.021 0.000 2.598 207 G HA2 -0.092 3.870 3.960 0.004 0.000 0.215 207 G HA3 -0.092 3.870 3.960 0.004 0.000 0.215 207 G C 1.529 176.422 174.900 -0.011 0.000 1.131 207 G CA 0.599 45.688 45.100 -0.017 0.000 0.785 207 G HN 0.420 nan 8.290 nan 0.000 0.539 208 I N -3.334 117.231 120.570 -0.008 0.000 4.225 208 I HA 0.484 4.656 4.170 0.004 0.000 0.327 208 I C 0.574 176.688 176.117 -0.005 0.000 1.422 208 I CA -0.756 60.545 61.300 0.001 0.000 1.150 208 I CB 0.418 38.428 38.000 0.016 0.000 1.192 208 I HN -0.175 nan 8.210 nan 0.000 0.440 209 R N 3.905 124.396 120.500 -0.016 0.000 2.537 209 R HA 0.320 4.662 4.340 0.004 0.000 0.280 209 R C -2.220 174.070 176.300 -0.017 0.000 1.058 209 R CA -1.262 54.824 56.100 -0.024 0.000 1.057 209 R CB 0.506 30.789 30.300 -0.029 0.000 0.973 209 R HN 0.073 nan 8.270 nan 0.000 0.438 210 P HA 0.097 nan 4.420 nan 0.000 0.271 210 P C -1.011 176.281 177.300 -0.014 0.000 1.216 210 P CA 0.232 63.325 63.100 -0.012 0.000 0.776 210 P CB 0.865 32.558 31.700 -0.012 0.000 0.881 211 R N 0.000 120.494 120.500 -0.010 0.000 2.786 211 R HA 0.000 4.342 4.340 0.004 0.000 0.208 211 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 211 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535