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 1uwe_1_V DATA FIRST_RESID 4 DATA SEQUENCE LAQSGPELVK PGASVKIScA ASAYSITDFT IYWVKQSHGD SLEWIGGIPH DATA SEQUENCE NGGGAYNQKF RVKATLTVDT SSSTAYIHLN SLTSEDSAVY YcAIFYFDYW DATA SEQUENCE GQGTTVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DYFPEPVTVS DATA SEQUENCE WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT YIcNVNHKPS DATA SEQUENCE NTAVDKAVEP KSC 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.912 176.870 0.069 0.000 1.165 4 L CA 0.000 54.891 54.840 0.085 0.000 0.813 4 L CB 0.000 42.140 42.059 0.135 0.000 0.961 5 A N 3.289 126.126 122.820 0.028 0.000 2.287 5 A HA 0.762 5.082 4.320 -0.000 0.000 0.317 5 A C -0.719 176.874 177.584 0.014 0.000 1.220 5 A CA -0.433 51.620 52.037 0.025 0.000 0.835 5 A CB 1.293 20.303 19.000 0.017 0.000 1.180 5 A HN 0.679 nan 8.150 nan 0.000 0.500 6 Q N 1.107 120.924 119.800 0.029 0.000 2.215 6 Q HA 0.524 4.864 4.340 -0.000 0.000 0.256 6 Q C 0.387 176.415 176.000 0.046 0.000 0.972 6 Q CA -0.683 55.148 55.803 0.047 0.000 0.889 6 Q CB 1.595 30.373 28.738 0.067 0.000 1.281 6 Q HN 0.893 nan 8.270 nan 0.000 0.456 7 S N -0.145 115.593 115.700 0.063 0.000 2.589 7 S HA 0.347 4.817 4.470 -0.000 0.000 0.265 7 S C 0.540 175.154 174.600 0.023 0.000 1.342 7 S CA -0.496 57.730 58.200 0.043 0.000 1.005 7 S CB 0.519 63.753 63.200 0.057 0.000 0.909 7 S HN 0.705 nan 8.310 nan 0.000 0.555 8 G N 0.583 109.383 108.800 0.001 0.000 2.651 8 G HA2 0.486 4.446 3.960 -0.000 0.000 0.260 8 G HA3 0.486 4.446 3.960 -0.000 0.000 0.260 8 G C -2.552 172.327 174.900 -0.035 0.000 1.216 8 G CA -1.574 43.512 45.100 -0.024 0.000 0.913 8 G HN 0.661 nan 8.290 nan 0.000 0.535 9 P HA 0.132 nan 4.420 nan 0.000 0.268 9 P C -0.684 176.569 177.300 -0.079 0.000 1.208 9 P CA 0.365 63.422 63.100 -0.071 0.000 0.777 9 P CB 0.946 32.581 31.700 -0.108 0.000 0.875 10 E N 1.148 121.307 120.200 -0.068 0.000 2.272 10 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 10 E C -1.018 175.542 176.600 -0.068 0.000 0.877 10 E CA -1.010 55.351 56.400 -0.065 0.000 0.755 10 E CB 2.385 32.052 29.700 -0.055 0.000 1.192 10 E HN 0.257 nan 8.360 nan 0.000 0.422 11 L N 3.441 124.625 121.223 -0.064 0.000 2.280 11 L HA 0.350 4.689 4.340 -0.000 0.000 0.287 11 L C -0.970 175.894 176.870 -0.010 0.000 1.023 11 L CA -0.713 54.098 54.840 -0.048 0.000 0.819 11 L CB 1.177 43.206 42.059 -0.052 0.000 1.212 11 L HN 0.346 nan 8.230 nan 0.000 0.420 12 V N 2.223 122.139 119.914 0.004 0.000 2.656 12 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 12 V C -0.185 175.928 176.094 0.031 0.000 1.051 12 V CA -1.060 61.244 62.300 0.006 0.000 0.893 12 V CB 1.468 33.279 31.823 -0.020 0.000 0.999 12 V HN 0.646 nan 8.190 nan 0.000 0.426 13 K N 3.875 124.292 120.400 0.030 0.000 2.382 13 K HA 0.323 4.643 4.320 -0.000 0.000 0.275 13 K C -2.499 174.117 176.600 0.026 0.000 1.009 13 K CA -1.397 54.913 56.287 0.038 0.000 0.970 13 K CB 0.634 33.154 32.500 0.032 0.000 0.934 13 K HN 0.538 nan 8.250 nan 0.000 0.479 14 P HA -0.107 nan 4.420 nan 0.000 0.262 14 P C 0.726 178.033 177.300 0.013 0.000 1.182 14 P CA 0.821 63.937 63.100 0.026 0.000 0.761 14 P CB 0.430 32.150 31.700 0.033 0.000 0.795 15 G N 1.642 110.444 108.800 0.002 0.000 2.254 15 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.225 15 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.225 15 G C 0.448 175.338 174.900 -0.016 0.000 1.003 15 G CA 0.157 45.254 45.100 -0.005 0.000 0.622 15 G HN 0.855 nan 8.290 nan 0.000 0.507 16 A N 0.017 122.826 122.820 -0.019 0.000 2.251 16 A HA 0.858 5.177 4.320 -0.000 0.000 0.278 16 A C 0.766 178.309 177.584 -0.068 0.000 1.206 16 A CA 1.063 53.082 52.037 -0.030 0.000 0.822 16 A CB 0.508 19.496 19.000 -0.020 0.000 1.187 16 A HN 1.482 nan 8.150 nan 0.000 0.504 17 S N -1.894 113.753 115.700 -0.088 0.000 2.671 17 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 17 S C -0.667 173.831 174.600 -0.169 0.000 1.116 17 S CA -0.218 57.866 58.200 -0.192 0.000 0.912 17 S CB 1.458 64.483 63.200 -0.292 0.000 1.130 17 S HN 1.529 nan 8.310 nan 0.000 0.501 18 V N -1.172 118.586 119.914 -0.260 0.000 2.841 18 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 18 V C -1.007 174.990 176.094 -0.162 0.000 1.090 18 V CA -0.962 61.234 62.300 -0.174 0.000 0.930 18 V CB 1.579 33.288 31.823 -0.190 0.000 1.014 18 V HN 0.854 nan 8.190 nan 0.000 0.425 19 K N 3.161 123.546 120.400 -0.024 0.000 2.316 19 K HA 0.715 5.035 4.320 -0.000 0.000 0.267 19 K C -1.210 175.395 176.600 0.008 0.000 1.025 19 K CA -0.502 55.809 56.287 0.040 0.000 0.896 19 K CB 1.220 33.767 32.500 0.078 0.000 1.124 19 K HN 0.778 nan 8.250 nan 0.000 0.451 20 I N 3.116 123.641 120.570 -0.075 0.000 2.336 20 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 20 I C 0.226 176.417 176.117 0.124 0.000 0.991 20 I CA -0.388 60.899 61.300 -0.023 0.000 1.227 20 I CB 1.772 39.691 38.000 -0.135 0.000 1.366 20 I HN 0.572 nan 8.210 nan 0.000 0.466 21 S N 5.674 121.485 115.700 0.184 0.000 2.654 21 S HA 0.638 5.108 4.470 -0.000 0.000 0.283 21 S C -0.737 173.922 174.600 0.098 0.000 1.180 21 S CA -0.559 57.672 58.200 0.051 0.000 1.021 21 S CB 1.838 65.048 63.200 0.016 0.000 1.018 21 S HN 0.767 nan 8.310 nan 0.000 0.532 22 c N 2.613 121.181 118.600 -0.053 0.000 2.516 22 c HA 0.834 5.404 4.570 -0.000 0.000 0.338 22 c C -0.336 173.680 174.090 -0.123 0.000 1.132 22 c CA 0.118 56.407 56.329 -0.067 0.000 1.310 22 c CB 0.094 42.511 42.510 -0.156 0.000 1.898 22 c HN 1.241 nan 8.230 nan 0.000 0.452 23 A N 4.024 126.799 122.820 -0.076 0.000 2.371 23 A HA 0.886 5.206 4.320 -0.000 0.000 0.311 23 A C -0.377 177.195 177.584 -0.021 0.000 1.068 23 A CA -0.103 51.899 52.037 -0.057 0.000 0.744 23 A CB 1.295 20.267 19.000 -0.046 0.000 1.239 23 A HN 1.873 nan 8.150 nan 0.000 0.435 24 A N 1.861 124.680 122.820 -0.002 0.000 2.366 24 A HA 0.588 4.908 4.320 -0.000 0.000 0.322 24 A C 0.417 178.018 177.584 0.028 0.000 1.397 24 A CA -0.146 51.912 52.037 0.035 0.000 0.984 24 A CB -0.196 18.866 19.000 0.103 0.000 1.149 24 A HN 0.998 nan 8.150 nan 0.000 0.540 25 S N 1.864 117.569 115.700 0.010 0.000 2.510 25 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 25 S C 1.197 175.784 174.600 -0.022 0.000 1.284 25 S CA 0.924 59.118 58.200 -0.011 0.000 1.059 25 S CB 0.220 63.411 63.200 -0.015 0.000 0.901 25 S HN 2.208 nan 8.310 nan 0.000 0.491 26 A N 4.347 127.124 122.820 -0.072 0.000 1.961 26 A HA -0.140 4.180 4.320 -0.000 0.000 0.208 26 A C -0.416 176.984 177.584 -0.306 0.000 0.616 26 A CA 0.203 52.124 52.037 -0.193 0.000 1.330 26 A CB -1.738 17.149 19.000 -0.187 0.000 1.360 26 A HN 0.738 nan 8.150 nan 0.000 0.699 27 Y N 1.231 121.511 120.300 -0.034 0.000 2.446 27 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 27 Y C 0.999 176.866 175.900 -0.055 0.000 1.055 27 Y CA -0.031 58.060 58.100 -0.014 0.000 1.101 27 Y CB 1.631 40.140 38.460 0.081 0.000 1.221 27 Y HN 0.719 nan 8.280 nan 0.000 0.460 28 S N 3.587 119.310 115.700 0.039 0.000 2.430 28 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 28 S C 1.145 175.588 174.600 -0.263 0.000 1.186 28 S CA -0.507 57.633 58.200 -0.100 0.000 1.060 28 S CB -0.109 63.017 63.200 -0.123 0.000 0.966 28 S HN 0.869 nan 8.310 nan 0.000 0.501 29 I N 4.124 124.605 120.570 -0.147 0.000 2.248 29 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 29 I C 2.432 178.357 176.117 -0.319 0.000 1.107 29 I CA 1.902 63.120 61.300 -0.138 0.000 1.373 29 I CB -0.372 37.602 38.000 -0.044 0.000 1.055 29 I HN 0.944 nan 8.210 nan 0.000 0.418 30 T N -3.267 111.103 114.554 -0.307 0.000 3.163 30 T HA -0.066 4.283 4.350 -0.000 0.000 0.260 30 T C 1.188 175.489 174.700 -0.664 0.000 1.156 30 T CA 0.617 62.521 62.100 -0.327 0.000 1.072 30 T CB -0.416 68.359 68.868 -0.154 0.000 0.937 30 T HN 0.264 nan 8.240 nan 0.000 0.528 31 D N 0.365 120.201 120.400 -0.939 0.000 2.347 31 D HA 0.213 4.853 4.640 -0.000 0.000 0.213 31 D C 0.004 175.637 176.300 -1.111 0.000 0.985 31 D CA 0.401 53.684 54.000 -1.195 0.000 0.879 31 D CB 0.083 40.178 40.800 -1.176 0.000 0.919 31 D HN 0.470 nan 8.370 nan 0.000 0.526 32 F N -0.657 119.055 119.950 -0.397 0.000 2.746 32 F HA 0.407 4.934 4.527 -0.000 0.000 0.378 32 F C 0.806 176.426 175.800 -0.300 0.000 1.165 32 F CA -1.289 56.489 58.000 -0.370 0.000 1.089 32 F CB -0.077 38.797 39.000 -0.210 0.000 1.439 32 F HN -0.547 nan 8.300 nan 0.000 0.516 33 T N 2.263 116.737 114.554 -0.133 0.000 2.771 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 33 T C -0.314 174.427 174.700 0.068 0.000 0.954 33 T CA -0.115 61.895 62.100 -0.151 0.000 1.045 33 T CB 0.070 68.623 68.868 -0.525 0.000 0.917 33 T HN 0.235 nan 8.240 nan 0.000 0.484 34 I N 4.660 125.298 120.570 0.114 0.000 2.404 34 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 34 I C -0.477 175.753 176.117 0.190 0.000 0.992 34 I CA -1.036 60.315 61.300 0.084 0.000 1.149 34 I CB 0.985 39.001 38.000 0.025 0.000 1.315 34 I HN 0.688 nan 8.210 nan 0.000 0.446 35 Y N 3.002 123.239 120.300 -0.106 0.000 2.615 35 Y HA 0.793 5.343 4.550 -0.000 0.000 0.341 35 Y C -2.052 173.645 175.900 -0.339 0.000 1.089 35 Y CA -1.565 56.506 58.100 -0.049 0.000 1.049 35 Y CB 1.225 39.807 38.460 0.204 0.000 1.296 35 Y HN 0.418 nan 8.280 nan 0.000 0.470 36 W N 1.307 122.528 121.300 -0.131 0.000 2.883 36 W HA 0.738 5.399 4.660 0.000 0.000 0.335 36 W C -1.721 174.687 176.519 -0.185 0.000 1.083 36 W CA -0.936 56.277 57.345 -0.220 0.000 1.233 36 W CB 2.319 31.676 29.460 -0.172 0.000 1.412 36 W HN 0.469 nan 8.180 nan 0.000 0.490 37 V N 2.582 122.557 119.914 0.102 0.000 2.735 37 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 37 V C -0.456 175.735 176.094 0.162 0.000 1.061 37 V CA -1.602 60.788 62.300 0.150 0.000 0.913 37 V CB 1.847 33.809 31.823 0.232 0.000 1.005 37 V HN 0.427 nan 8.190 nan 0.000 0.428 38 K N 3.336 123.752 120.400 0.027 0.000 2.206 38 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 38 K C -0.737 175.846 176.600 -0.030 0.000 0.967 38 K CA -0.499 55.672 56.287 -0.193 0.000 0.844 38 K CB 1.532 33.842 32.500 -0.317 0.000 1.099 38 K HN 0.791 nan 8.250 nan 0.000 0.441 39 Q N 2.586 122.339 119.800 -0.078 0.000 2.333 39 Q HA 0.283 4.623 4.340 -0.000 0.000 0.268 39 Q C -1.419 174.525 176.000 -0.093 0.000 1.007 39 Q CA -0.616 55.203 55.803 0.028 0.000 0.810 39 Q CB 1.776 30.633 28.738 0.198 0.000 1.264 39 Q HN 0.631 nan 8.270 nan 0.000 0.452 40 S N 3.278 118.939 115.700 -0.065 0.000 2.462 40 S HA 0.288 4.757 4.470 -0.000 0.000 0.294 40 S C -0.776 173.765 174.600 -0.098 0.000 1.144 40 S CA -0.516 57.563 58.200 -0.202 0.000 1.088 40 S CB 0.666 63.771 63.200 -0.159 0.000 1.009 40 S HN 0.828 nan 8.310 nan 0.000 0.484 41 H N 1.035 120.129 119.070 0.040 0.000 2.741 41 H HA -0.208 4.348 4.556 -0.000 0.000 0.305 41 H C 1.257 176.616 175.328 0.052 0.000 1.169 41 H CA 0.854 56.933 56.048 0.051 0.000 1.144 41 H CB -1.808 27.987 29.762 0.055 0.000 1.397 41 H HN 1.291 nan 8.280 nan 0.000 0.409 42 G N 0.224 109.085 108.800 0.102 0.000 2.203 42 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 42 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 42 G C 0.569 175.526 174.900 0.094 0.000 1.012 42 G CA 1.569 46.724 45.100 0.093 0.000 0.749 42 G HN 0.729 nan 8.290 nan 0.000 0.512 43 D N -1.198 119.264 120.400 0.104 0.000 2.880 43 D HA 0.261 4.901 4.640 -0.000 0.000 0.168 43 D C 1.062 177.418 176.300 0.092 0.000 1.452 43 D CA 0.525 54.579 54.000 0.091 0.000 1.553 43 D CB -0.837 40.020 40.800 0.095 0.000 1.386 43 D HN 0.643 nan 8.370 nan 0.000 0.208 44 S N 0.553 116.316 115.700 0.106 0.000 2.575 44 S HA 0.150 4.620 4.470 -0.000 0.000 0.295 44 S C 0.105 174.779 174.600 0.123 0.000 1.267 44 S CA -0.413 57.853 58.200 0.109 0.000 1.074 44 S CB -0.660 62.612 63.200 0.120 0.000 0.829 44 S HN 0.267 nan 8.310 nan 0.000 0.497 45 L N 4.757 126.064 121.223 0.139 0.000 2.282 45 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 45 L C 0.312 177.315 176.870 0.222 0.000 1.033 45 L CA -0.288 54.667 54.840 0.191 0.000 0.807 45 L CB 1.366 43.544 42.059 0.199 0.000 1.209 45 L HN 0.733 nan 8.230 nan 0.000 0.423 46 E N 2.600 122.945 120.200 0.243 0.000 2.218 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 46 E C -1.519 175.263 176.600 0.303 0.000 0.879 46 E CA -0.718 55.858 56.400 0.294 0.000 0.762 46 E CB 1.963 31.863 29.700 0.334 0.000 1.166 46 E HN 0.403 nan 8.360 nan 0.000 0.415 47 W N 5.599 127.007 121.300 0.180 0.000 2.303 47 W HA 0.165 4.825 4.660 -0.000 0.000 0.318 47 W C -0.019 176.577 176.519 0.128 0.000 1.362 47 W CA 0.125 57.562 57.345 0.153 0.000 1.234 47 W CB 0.383 29.918 29.460 0.125 0.000 1.248 47 W HN 0.648 nan 8.180 nan 0.000 0.546 48 I N 4.530 124.715 120.570 -0.643 0.000 2.512 48 I HA 0.349 4.519 4.170 -0.000 0.000 0.247 48 I C 1.435 176.967 176.117 -0.975 0.000 1.094 48 I CA 0.873 61.739 61.300 -0.723 0.000 1.427 48 I CB -0.440 37.185 38.000 -0.625 0.000 1.149 48 I HN 0.559 nan 8.210 nan 0.000 0.438 49 G N -0.575 107.365 108.800 -1.434 0.000 2.322 49 G HA2 0.505 4.465 3.960 -0.000 0.000 0.295 49 G HA3 0.505 4.465 3.960 -0.000 0.000 0.295 49 G C -1.479 173.130 174.900 -0.486 0.000 1.369 49 G CA -0.019 44.325 45.100 -1.260 0.000 0.821 49 G HN 0.359 nan 8.290 nan 0.000 0.536 50 G N -1.152 107.583 108.800 -0.108 0.000 2.692 50 G HA2 0.855 4.815 3.960 -0.000 0.000 0.291 50 G HA3 0.855 4.815 3.960 -0.000 0.000 0.291 50 G C -0.518 174.426 174.900 0.073 0.000 1.423 50 G CA 0.090 45.297 45.100 0.177 0.000 0.843 50 G HN 1.519 nan 8.290 nan 0.000 0.486 51 I N -2.615 118.024 120.570 0.114 0.000 3.722 51 I HA 0.839 5.009 4.170 -0.000 0.000 0.285 51 I C -2.620 173.539 176.117 0.069 0.000 1.140 51 I CA -2.525 58.818 61.300 0.071 0.000 1.178 51 I CB 2.023 40.060 38.000 0.062 0.000 1.359 51 I HN 0.332 nan 8.210 nan 0.000 0.456 52 P HA 0.231 nan 4.420 nan 0.000 0.508 52 P C 0.886 178.284 177.300 0.163 0.000 1.021 52 P CA 0.446 63.589 63.100 0.072 0.000 2.265 52 P CB 0.811 32.538 31.700 0.043 0.000 1.196 53 H N -0.640 118.409 119.070 -0.035 0.000 2.384 53 H HA 0.178 4.734 4.556 -0.000 0.000 0.300 53 H C 0.799 176.122 175.328 -0.008 0.000 1.057 53 H CA 0.761 56.790 56.048 -0.031 0.000 1.370 53 H CB 0.288 30.018 29.762 -0.053 0.000 1.417 53 H HN 0.010 nan 8.280 nan 0.000 0.527 54 N N 0.049 118.830 118.700 0.134 0.000 2.205 54 N HA 0.088 4.828 4.740 -0.000 0.000 0.201 54 N C 0.931 176.479 175.510 0.064 0.000 1.128 54 N CA 0.731 53.831 53.050 0.084 0.000 0.867 54 N CB 1.732 40.266 38.487 0.077 0.000 0.996 54 N HN 0.376 nan 8.380 nan 0.000 0.503 55 G N 0.798 109.637 108.800 0.065 0.000 2.601 55 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.252 55 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.252 55 G C 0.569 175.507 174.900 0.064 0.000 1.294 55 G CA 0.244 45.381 45.100 0.062 0.000 0.912 55 G HN 0.825 nan 8.290 nan 0.000 0.574 56 G N -1.577 107.264 108.800 0.069 0.000 2.147 56 G HA2 0.288 4.248 3.960 -0.000 0.000 0.244 56 G HA3 0.288 4.248 3.960 -0.000 0.000 0.244 56 G C 1.468 176.425 174.900 0.095 0.000 1.005 56 G CA 1.000 46.146 45.100 0.076 0.000 0.713 56 G HN 2.426 nan 8.290 nan 0.000 0.515 57 G N -0.759 108.096 108.800 0.092 0.000 2.606 57 G HA2 0.803 4.763 3.960 -0.000 0.000 0.252 57 G HA3 0.803 4.763 3.960 -0.000 0.000 0.252 57 G C 0.162 175.130 174.900 0.114 0.000 1.206 57 G CA 0.593 45.747 45.100 0.090 0.000 0.861 57 G HN 1.768 nan 8.290 nan 0.000 0.561 58 A N -0.104 122.777 122.820 0.102 0.000 2.610 58 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 58 A C -1.906 175.688 177.584 0.016 0.000 1.086 58 A CA -0.691 51.465 52.037 0.200 0.000 0.677 58 A CB 1.095 20.315 19.000 0.367 0.000 1.278 58 A HN 0.667 nan 8.150 nan 0.000 0.414 59 Y N 0.568 120.992 120.300 0.207 0.000 2.499 59 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 59 Y C 0.444 176.464 175.900 0.200 0.000 0.987 59 Y CA -0.750 57.389 58.100 0.065 0.000 1.044 59 Y CB 1.801 40.299 38.460 0.063 0.000 1.245 59 Y HN 0.725 nan 8.280 nan 0.000 0.461 60 N N 2.165 121.043 118.700 0.297 0.000 2.452 60 N HA -0.055 4.685 4.740 -0.000 0.000 0.266 60 N C 0.946 176.650 175.510 0.323 0.000 1.175 60 N CA 0.340 53.646 53.050 0.428 0.000 0.945 60 N CB 1.264 40.060 38.487 0.515 0.000 1.063 60 N HN 0.743 nan 8.380 nan 0.000 0.472 61 Q N 3.826 123.768 119.800 0.236 0.000 2.217 61 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 61 Q C 1.448 177.478 176.000 0.050 0.000 0.988 61 Q CA 1.744 57.624 55.803 0.129 0.000 0.878 61 Q CB -0.028 28.769 28.738 0.098 0.000 0.909 61 Q HN 0.671 nan 8.270 nan 0.000 0.424 62 K N -1.343 119.061 120.400 0.007 0.000 2.148 62 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 62 K C 0.370 176.723 176.600 -0.412 0.000 1.050 62 K CA 1.082 57.225 56.287 -0.240 0.000 0.942 62 K CB 0.031 32.309 32.500 -0.370 0.000 0.724 62 K HN 0.265 nan 8.250 nan 0.000 0.446 63 F N -0.421 119.563 119.950 0.058 0.000 2.654 63 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 63 F C 1.812 177.606 175.800 -0.010 0.000 1.099 63 F CA -0.542 57.478 58.000 0.033 0.000 1.270 63 F CB 0.264 39.294 39.000 0.050 0.000 1.024 63 F HN -0.147 nan 8.300 nan 0.000 0.548 64 R N 0.319 120.871 120.500 0.087 0.000 2.080 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 64 R C 2.036 178.254 176.300 -0.138 0.000 1.137 64 R CA 1.698 57.747 56.100 -0.085 0.000 0.943 64 R CB -0.536 29.724 30.300 -0.067 0.000 0.846 64 R HN 0.177 nan 8.270 nan 0.000 0.431 65 V N 1.148 121.021 119.914 -0.067 0.000 2.358 65 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 65 V C 2.364 178.434 176.094 -0.040 0.000 1.047 65 V CA 1.958 64.222 62.300 -0.060 0.000 1.035 65 V CB -0.402 31.396 31.823 -0.040 0.000 0.658 65 V HN 0.364 nan 8.190 nan 0.000 0.452 66 K N 0.414 120.816 120.400 0.004 0.000 2.116 66 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 66 K C 0.810 177.410 176.600 0.000 0.000 1.052 66 K CA 1.071 57.371 56.287 0.022 0.000 0.952 66 K CB -0.021 32.539 32.500 0.100 0.000 0.729 66 K HN 0.454 nan 8.250 nan 0.000 0.446 67 A N 0.276 123.113 122.820 0.029 0.000 2.340 67 A HA 0.549 4.869 4.320 -0.000 0.000 0.331 67 A C -1.040 176.555 177.584 0.018 0.000 1.140 67 A CA -0.613 51.430 52.037 0.010 0.000 0.801 67 A CB 1.786 20.817 19.000 0.050 0.000 1.234 67 A HN 0.168 nan 8.150 nan 0.000 0.469 68 T N 2.231 116.822 114.554 0.061 0.000 2.937 68 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 68 T C -1.039 173.742 174.700 0.136 0.000 0.991 68 T CA -0.192 61.985 62.100 0.128 0.000 0.990 68 T CB 0.644 69.556 68.868 0.074 0.000 0.991 68 T HN 0.391 nan 8.240 nan 0.000 0.440 69 L N 4.165 125.536 121.223 0.247 0.000 2.289 69 L HA 0.695 5.035 4.340 -0.000 0.000 0.285 69 L C 0.887 177.836 176.870 0.131 0.000 1.049 69 L CA 0.022 54.920 54.840 0.096 0.000 0.804 69 L CB 1.377 43.446 42.059 0.016 0.000 1.195 69 L HN 0.835 nan 8.230 nan 0.000 0.428 70 T N 0.004 114.643 114.554 0.143 0.000 2.838 70 T HA 0.847 5.197 4.350 -0.000 0.000 0.292 70 T C -0.949 173.888 174.700 0.228 0.000 1.113 70 T CA -0.902 61.293 62.100 0.158 0.000 1.008 70 T CB 1.835 70.769 68.868 0.109 0.000 1.259 70 T HN 0.328 nan 8.240 nan 0.000 0.520 71 V N 0.122 120.155 119.914 0.199 0.000 3.012 71 V HA 0.607 4.726 4.120 -0.000 0.000 0.307 71 V C -1.846 174.357 176.094 0.182 0.000 1.166 71 V CA -0.721 61.693 62.300 0.189 0.000 0.974 71 V CB 2.242 34.126 31.823 0.101 0.000 1.040 71 V HN 1.112 nan 8.190 nan 0.000 0.428 72 D N 3.151 123.667 120.400 0.193 0.000 2.462 72 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 72 D C 1.031 177.378 176.300 0.079 0.000 1.117 72 D CA 0.016 54.110 54.000 0.158 0.000 0.900 72 D CB 1.754 42.709 40.800 0.259 0.000 1.039 72 D HN 0.601 nan 8.370 nan 0.000 0.516 73 T N 1.056 115.641 114.554 0.052 0.000 2.699 73 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 73 T C 1.835 176.546 174.700 0.018 0.000 1.036 73 T CA 1.906 64.022 62.100 0.026 0.000 1.147 73 T CB 0.030 68.915 68.868 0.028 0.000 0.862 73 T HN 0.458 nan 8.240 nan 0.000 0.446 74 S N 1.624 117.339 115.700 0.026 0.000 2.419 74 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 74 S C 1.991 176.601 174.600 0.016 0.000 1.016 74 S CA 1.070 59.280 58.200 0.017 0.000 0.974 74 S CB -0.291 62.919 63.200 0.017 0.000 0.786 74 S HN 0.641 nan 8.310 nan 0.000 0.492 75 S N 0.671 116.389 115.700 0.029 0.000 2.650 75 S HA 0.308 4.778 4.470 -0.000 0.000 0.240 75 S C 0.629 175.234 174.600 0.007 0.000 1.007 75 S CA 0.241 58.456 58.200 0.025 0.000 0.984 75 S CB -0.412 62.819 63.200 0.052 0.000 0.910 75 S HN 1.056 nan 8.310 nan 0.000 0.509 76 S N -0.171 115.527 115.700 -0.004 0.000 3.559 76 S HA -0.159 4.311 4.470 -0.000 0.000 0.369 76 S C -0.068 174.505 174.600 -0.045 0.000 0.987 76 S CA 0.942 59.124 58.200 -0.030 0.000 1.187 76 S CB -2.729 60.448 63.200 -0.039 0.000 0.914 76 S HN 0.677 nan 8.310 nan 0.000 0.480 77 T N 1.563 116.087 114.554 -0.050 0.000 2.848 77 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 77 T C 0.124 174.675 174.700 -0.249 0.000 0.995 77 T CA 0.036 62.033 62.100 -0.173 0.000 0.970 77 T CB 1.772 70.511 68.868 -0.216 0.000 0.976 77 T HN 1.082 nan 8.240 nan 0.000 0.441 78 A N 2.784 125.445 122.820 -0.265 0.000 2.295 78 A HA 0.873 5.192 4.320 -0.000 0.000 0.318 78 A C -1.503 175.942 177.584 -0.231 0.000 1.134 78 A CA -0.510 51.475 52.037 -0.085 0.000 0.827 78 A CB 0.565 19.617 19.000 0.086 0.000 1.136 78 A HN 0.808 nan 8.150 nan 0.000 0.493 79 Y N -0.431 120.008 120.300 0.232 0.000 2.524 79 Y HA 0.609 5.159 4.550 -0.000 0.000 0.347 79 Y C -0.365 175.432 175.900 -0.172 0.000 1.005 79 Y CA -0.556 57.592 58.100 0.079 0.000 1.025 79 Y CB 2.204 40.668 38.460 0.007 0.000 1.275 79 Y HN 0.667 nan 8.280 nan 0.000 0.460 80 I N 2.637 122.960 120.570 -0.412 0.000 2.436 80 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 80 I C -1.121 174.806 176.117 -0.317 0.000 1.010 80 I CA -0.484 60.426 61.300 -0.650 0.000 1.098 80 I CB 0.987 38.077 38.000 -1.517 0.000 1.266 80 I HN 0.724 nan 8.210 nan 0.000 0.434 81 H N 8.090 126.997 119.070 -0.272 0.000 2.489 81 H HA 0.473 5.029 4.556 -0.000 0.000 0.322 81 H C -1.515 173.685 175.328 -0.213 0.000 1.091 81 H CA -0.701 55.223 56.048 -0.206 0.000 1.291 81 H CB 1.457 31.139 29.762 -0.135 0.000 1.436 81 H HN 0.514 nan 8.280 nan 0.000 0.480 82 L N 6.498 127.388 121.223 -0.555 0.000 2.319 82 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 82 L C 0.083 176.661 176.870 -0.488 0.000 1.005 82 L CA -0.882 53.699 54.840 -0.433 0.000 0.828 82 L CB 1.225 43.047 42.059 -0.395 0.000 1.227 82 L HN 0.665 nan 8.230 nan 0.000 0.415 83 N N 0.732 119.232 118.700 -0.334 0.000 2.477 83 N HA 0.223 4.963 4.740 -0.000 0.000 0.284 83 N C 0.008 175.449 175.510 -0.115 0.000 1.182 83 N CA -0.594 52.313 53.050 -0.237 0.000 0.949 83 N CB 1.753 40.161 38.487 -0.133 0.000 1.204 83 N HN 0.419 nan 8.380 nan 0.000 0.526 84 S N -0.546 115.107 115.700 -0.078 0.000 3.524 84 S HA -0.131 4.339 4.470 -0.000 0.000 0.377 84 S C 0.055 174.637 174.600 -0.029 0.000 0.949 84 S CA -0.028 58.148 58.200 -0.040 0.000 1.264 84 S CB -1.537 61.648 63.200 -0.026 0.000 0.918 84 S HN 0.421 nan 8.310 nan 0.000 0.517 85 L N 1.671 122.873 121.223 -0.036 0.000 2.426 85 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 85 L C 1.211 178.089 176.870 0.014 0.000 1.169 85 L CA 0.157 54.989 54.840 -0.012 0.000 0.836 85 L CB 0.755 42.797 42.059 -0.027 0.000 1.112 85 L HN 0.578 nan 8.230 nan 0.000 0.465 86 T N -2.715 111.860 114.554 0.035 0.000 2.858 86 T HA 0.231 4.580 4.350 -0.000 0.000 0.285 86 T C 0.941 175.679 174.700 0.064 0.000 1.052 86 T CA -0.111 62.015 62.100 0.044 0.000 1.009 86 T CB 1.521 70.412 68.868 0.039 0.000 1.241 86 T HN 0.576 nan 8.240 nan 0.000 0.542 87 S N -0.358 115.384 115.700 0.069 0.000 2.442 87 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 87 S C 1.464 176.120 174.600 0.093 0.000 1.007 87 S CA 1.088 59.340 58.200 0.087 0.000 0.965 87 S CB -0.824 62.430 63.200 0.091 0.000 0.773 87 S HN 0.790 nan 8.310 nan 0.000 0.504 88 E N 1.238 121.490 120.200 0.086 0.000 2.333 88 E HA -0.096 4.253 4.350 -0.000 0.000 0.198 88 E C 0.884 177.549 176.600 0.108 0.000 1.007 88 E CA 1.033 57.488 56.400 0.093 0.000 0.845 88 E CB -0.088 29.660 29.700 0.079 0.000 0.766 88 E HN 0.607 nan 8.360 nan 0.000 0.507 89 D N 0.136 120.611 120.400 0.124 0.000 2.349 89 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 89 D C 0.052 176.467 176.300 0.192 0.000 1.016 89 D CA 0.252 54.367 54.000 0.191 0.000 0.870 89 D CB 0.265 41.169 40.800 0.174 0.000 0.917 89 D HN -0.099 nan 8.370 nan 0.000 0.524 90 S N 0.669 116.436 115.700 0.111 0.000 2.515 90 S HA 0.405 4.875 4.470 -0.000 0.000 0.285 90 S C 0.275 174.865 174.600 -0.015 0.000 1.265 90 S CA -0.161 58.087 58.200 0.081 0.000 1.079 90 S CB 0.683 63.929 63.200 0.076 0.000 0.877 90 S HN 0.369 nan 8.310 nan 0.000 0.493 91 A N 3.418 126.221 122.820 -0.029 0.000 2.490 91 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 91 A C -1.371 176.077 177.584 -0.227 0.000 1.047 91 A CA -0.699 51.201 52.037 -0.228 0.000 0.632 91 A CB 0.610 19.338 19.000 -0.453 0.000 1.323 91 A HN 0.506 nan 8.150 nan 0.000 0.448 92 V N 1.022 120.752 119.914 -0.307 0.000 2.407 92 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 92 V C -1.209 174.617 176.094 -0.448 0.000 1.037 92 V CA 0.027 62.146 62.300 -0.302 0.000 0.900 92 V CB 0.649 32.273 31.823 -0.332 0.000 0.983 92 V HN 0.639 nan 8.190 nan 0.000 0.459 93 Y N 4.420 124.601 120.300 -0.199 0.000 2.331 93 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 93 Y C -0.254 175.612 175.900 -0.056 0.000 0.976 93 Y CA -0.473 57.595 58.100 -0.053 0.000 1.137 93 Y CB 1.127 39.609 38.460 0.037 0.000 1.172 93 Y HN 0.523 nan 8.280 nan 0.000 0.478 94 Y N 2.161 122.598 120.300 0.230 0.000 2.342 94 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 94 Y C 0.137 175.856 175.900 -0.303 0.000 1.067 94 Y CA -0.880 57.243 58.100 0.038 0.000 1.128 94 Y CB 1.372 39.906 38.460 0.123 0.000 1.200 94 Y HN 0.655 nan 8.280 nan 0.000 0.464 95 c N 3.606 121.934 118.600 -0.453 0.000 2.341 95 c HA 0.947 5.517 4.570 -0.000 0.000 0.338 95 c C -0.291 173.254 174.090 -0.909 0.000 1.257 95 c CA -0.270 55.338 56.329 -1.201 0.000 1.883 95 c CB -0.894 40.778 42.510 -1.396 0.000 2.334 95 c HN 0.894 nan 8.230 nan 0.000 0.524 96 A N 5.710 127.828 122.820 -1.170 0.000 2.475 96 A HA 0.861 5.181 4.320 -0.000 0.000 0.301 96 A C -0.774 176.445 177.584 -0.607 0.000 1.059 96 A CA -0.667 50.714 52.037 -1.094 0.000 0.710 96 A CB 1.102 18.830 19.000 -2.120 0.000 1.288 96 A HN 1.445 nan 8.150 nan 0.000 0.408 97 I N -0.637 119.852 120.570 -0.135 0.000 2.569 97 I HA 0.967 5.137 4.170 -0.000 0.000 0.296 97 I C -0.781 175.534 176.117 0.330 0.000 1.028 97 I CA -0.867 60.520 61.300 0.145 0.000 1.082 97 I CB 1.885 40.014 38.000 0.216 0.000 1.264 97 I HN 0.766 nan 8.210 nan 0.000 0.429 98 F N 4.378 124.358 119.950 0.049 0.000 2.662 98 F HA 0.628 5.155 4.527 -0.000 0.000 0.312 98 F C -1.238 174.314 175.800 -0.414 0.000 1.113 98 F CA -0.538 57.294 58.000 -0.281 0.000 0.951 98 F CB 1.526 40.504 39.000 -0.036 0.000 1.344 98 F HN 0.574 nan 8.300 nan 0.000 0.462 99 Y N 2.568 122.290 120.300 -0.963 0.000 2.965 99 Y HA 0.304 4.854 4.550 -0.000 0.000 0.242 99 Y C 0.154 175.876 175.900 -0.296 0.000 1.078 99 Y CA -0.143 57.532 58.100 -0.709 0.000 1.288 99 Y CB -0.191 37.817 38.460 -0.753 0.000 1.459 99 Y HN 0.771 nan 8.280 nan 0.000 0.438 100 F N 1.865 121.851 119.950 0.060 0.000 1.433 100 F HA -0.110 4.417 4.527 -0.000 0.000 0.093 100 F C -0.832 175.064 175.800 0.159 0.000 0.197 100 F CA 0.635 58.675 58.000 0.067 0.000 0.348 100 F CB -0.802 38.190 39.000 -0.013 0.000 0.722 100 F HN 0.261 nan 8.300 nan 0.000 0.658 101 D N 2.322 122.964 120.400 0.403 0.000 2.323 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.242 101 D C -2.067 174.534 176.300 0.501 0.000 1.347 101 D CA -0.358 53.883 54.000 0.402 0.000 0.988 101 D CB 0.275 41.225 40.800 0.250 0.000 1.314 101 D HN 0.682 nan 8.370 nan 0.000 0.564 102 Y N 2.863 123.400 120.300 0.395 0.000 2.341 102 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 102 Y C -1.309 174.735 175.900 0.239 0.000 0.965 102 Y CA -0.796 57.476 58.100 0.286 0.000 1.108 102 Y CB 0.831 39.365 38.460 0.123 0.000 1.180 102 Y HN 0.225 nan 8.280 nan 0.000 0.458 103 W N 4.163 125.179 121.300 -0.473 0.000 2.512 103 W HA 0.647 5.307 4.660 -0.000 0.000 0.335 103 W C 0.393 176.733 176.519 -0.298 0.000 1.088 103 W CA -1.001 56.129 57.345 -0.358 0.000 1.236 103 W CB 1.304 30.514 29.460 -0.417 0.000 1.307 103 W HN 0.788 nan 8.180 nan 0.000 0.567 104 G N 1.041 109.891 108.800 0.082 0.000 2.653 104 G HA2 0.072 4.032 3.960 -0.000 0.000 0.265 104 G HA3 0.072 4.032 3.960 -0.000 0.000 0.265 104 G C 0.485 175.523 174.900 0.231 0.000 1.237 104 G CA -0.349 44.826 45.100 0.125 0.000 0.946 104 G HN 0.465 nan 8.290 nan 0.000 0.522 105 Q N -0.323 119.584 119.800 0.179 0.000 2.369 105 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 105 Q C 1.329 177.452 176.000 0.206 0.000 0.963 105 Q CA 0.993 56.911 55.803 0.192 0.000 0.894 105 Q CB -0.023 28.776 28.738 0.103 0.000 0.965 105 Q HN 1.145 nan 8.270 nan 0.000 0.475 106 G N 0.442 109.314 108.800 0.120 0.000 2.692 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G C -0.728 174.119 174.900 -0.088 0.000 1.243 106 G CA -0.413 44.575 45.100 -0.187 0.000 0.782 106 G HN 0.051 nan 8.290 nan 0.000 0.625 107 T N 1.826 116.346 114.554 -0.057 0.000 2.812 107 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 107 T C 0.320 175.027 174.700 0.012 0.000 0.990 107 T CA -0.155 61.951 62.100 0.011 0.000 0.960 107 T CB 1.583 70.499 68.868 0.081 0.000 0.948 107 T HN 0.765 nan 8.240 nan 0.000 0.438 108 T N 3.284 117.826 114.554 -0.019 0.000 2.749 108 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 108 T C 0.083 174.792 174.700 0.016 0.000 0.936 108 T CA -0.409 61.681 62.100 -0.016 0.000 1.060 108 T CB 0.421 69.257 68.868 -0.053 0.000 0.904 108 T HN 0.313 nan 8.240 nan 0.000 0.500 109 V N 4.408 124.374 119.914 0.086 0.000 2.417 109 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 109 V C 0.285 176.411 176.094 0.054 0.000 1.024 109 V CA -0.696 61.647 62.300 0.072 0.000 0.861 109 V CB 1.839 33.736 31.823 0.124 0.000 0.985 109 V HN 0.925 nan 8.190 nan 0.000 0.436 110 T N 4.254 118.813 114.554 0.007 0.000 2.809 110 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 110 T C -0.350 174.377 174.700 0.046 0.000 0.992 110 T CA -0.375 61.736 62.100 0.019 0.000 0.957 110 T CB 1.512 70.337 68.868 -0.071 0.000 0.942 110 T HN 0.315 nan 8.240 nan 0.000 0.439 111 V N 3.494 123.459 119.914 0.085 0.000 2.348 111 V HA 0.668 4.788 4.120 -0.000 0.000 0.270 111 V C 0.252 176.425 176.094 0.132 0.000 1.037 111 V CA -0.172 62.181 62.300 0.087 0.000 0.872 111 V CB 0.882 32.750 31.823 0.075 0.000 1.002 111 V HN 0.918 nan 8.190 nan 0.000 0.464 112 S N 2.570 118.360 115.700 0.149 0.000 2.550 112 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 112 S C 0.792 175.484 174.600 0.154 0.000 1.145 112 S CA 0.115 58.437 58.200 0.204 0.000 0.852 112 S CB 2.234 65.690 63.200 0.428 0.000 1.119 112 S HN 0.855 nan 8.310 nan 0.000 0.465 113 S N 1.723 117.492 115.700 0.116 0.000 2.524 113 S HA 0.431 4.901 4.470 -0.000 0.000 0.216 113 S C 0.850 175.501 174.600 0.086 0.000 0.987 113 S CA 0.280 58.528 58.200 0.080 0.000 0.909 113 S CB -0.183 63.044 63.200 0.045 0.000 0.781 113 S HN 1.016 nan 8.310 nan 0.000 0.521 114 A N 2.341 125.226 122.820 0.109 0.000 2.332 114 A HA 0.634 4.954 4.320 -0.000 0.000 0.258 114 A C 0.617 178.325 177.584 0.207 0.000 1.087 114 A CA -0.245 51.842 52.037 0.084 0.000 0.802 114 A CB 0.243 19.178 19.000 -0.108 0.000 1.042 114 A HN 0.620 nan 8.150 nan 0.000 0.489 115 S N 0.352 116.150 115.700 0.164 0.000 2.646 115 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 115 S C 0.297 175.072 174.600 0.292 0.000 1.222 115 S CA -0.128 58.184 58.200 0.187 0.000 1.014 115 S CB 0.616 63.885 63.200 0.115 0.000 0.991 115 S HN 0.971 nan 8.310 nan 0.000 0.533 116 T N 0.114 114.820 114.554 0.253 0.000 2.906 116 T HA 0.287 4.637 4.350 -0.000 0.000 0.320 116 T C -0.215 174.649 174.700 0.273 0.000 1.088 116 T CA -0.486 61.792 62.100 0.297 0.000 1.120 116 T CB -0.022 68.971 68.868 0.209 0.000 1.000 116 T HN 0.801 nan 8.240 nan 0.000 0.550 117 K N 0.646 121.237 120.400 0.319 0.000 2.541 117 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 117 K C 0.119 176.821 176.600 0.170 0.000 0.950 117 K CA -0.590 55.824 56.287 0.211 0.000 0.805 117 K CB 1.356 33.960 32.500 0.173 0.000 1.166 117 K HN 0.840 nan 8.250 nan 0.000 0.430 118 G N 4.204 113.075 108.800 0.118 0.000 2.483 118 G HA2 0.323 4.283 3.960 -0.000 0.000 0.248 118 G HA3 0.323 4.283 3.960 -0.000 0.000 0.248 118 G C -2.334 172.548 174.900 -0.030 0.000 1.248 118 G CA -1.122 43.995 45.100 0.029 0.000 0.838 118 G HN 0.530 nan 8.290 nan 0.000 0.566 119 P HA 0.246 nan 4.420 nan 0.000 0.276 119 P C -0.340 176.895 177.300 -0.108 0.000 1.252 119 P CA -0.407 62.662 63.100 -0.051 0.000 0.802 119 P CB 1.393 33.013 31.700 -0.133 0.000 1.035 120 S N -0.075 115.533 115.700 -0.154 0.000 2.541 120 S HA 0.406 4.876 4.470 -0.000 0.000 0.283 120 S C -0.230 174.006 174.600 -0.606 0.000 1.196 120 S CA -0.572 57.384 58.200 -0.408 0.000 1.062 120 S CB 0.698 63.618 63.200 -0.467 0.000 1.009 120 S HN 0.190 nan 8.310 nan 0.000 0.502 121 V N 4.471 123.980 119.914 -0.676 0.000 2.350 121 V HA 0.486 4.606 4.120 -0.000 0.000 0.285 121 V C -1.229 174.554 176.094 -0.519 0.000 1.014 121 V CA -0.574 61.437 62.300 -0.483 0.000 0.831 121 V CB 0.230 31.903 31.823 -0.249 0.000 1.000 121 V HN 0.706 nan 8.190 nan 0.000 0.433 122 F N 6.198 126.168 119.950 0.034 0.000 2.469 122 F HA 0.655 5.182 4.527 -0.000 0.000 0.332 122 F C -2.088 173.747 175.800 0.058 0.000 1.103 122 F CA -3.148 54.877 58.000 0.041 0.000 0.979 122 F CB 1.658 40.683 39.000 0.042 0.000 1.137 122 F HN 0.266 nan 8.300 nan 0.000 0.463 123 P HA 0.216 nan 4.420 nan 0.000 0.275 123 P C -0.853 176.557 177.300 0.184 0.000 1.227 123 P CA -0.174 63.043 63.100 0.195 0.000 0.781 123 P CB 1.117 32.914 31.700 0.163 0.000 0.906 124 L N 2.351 123.683 121.223 0.183 0.000 2.314 124 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 124 L C 0.912 177.849 176.870 0.111 0.000 1.068 124 L CA -0.815 54.107 54.840 0.137 0.000 0.894 124 L CB 0.417 42.561 42.059 0.141 0.000 1.275 124 L HN 0.354 nan 8.230 nan 0.000 0.432 125 A N 5.672 128.545 122.820 0.089 0.000 2.450 125 A HA 0.523 4.843 4.320 -0.000 0.000 0.255 125 A C -2.093 175.515 177.584 0.041 0.000 1.096 125 A CA -1.062 51.018 52.037 0.071 0.000 0.778 125 A CB -0.248 18.791 19.000 0.066 0.000 1.031 125 A HN 0.387 nan 8.150 nan 0.000 0.494 126 P HA 0.268 nan 4.420 nan 0.000 0.271 126 P C -0.313 176.992 177.300 0.009 0.000 1.218 126 P CA 0.127 63.226 63.100 -0.001 0.000 0.780 126 P CB 1.070 32.752 31.700 -0.029 0.000 0.901 127 S N -0.673 115.029 115.700 0.003 0.000 2.636 127 S HA 0.205 4.675 4.470 -0.000 0.000 0.268 127 S C 1.058 175.659 174.600 0.002 0.000 1.159 127 S CA -0.152 58.052 58.200 0.007 0.000 0.815 127 S CB 0.727 63.934 63.200 0.011 0.000 1.130 127 S HN 0.376 nan 8.310 nan 0.000 0.471 128 S N 0.338 116.040 115.700 0.003 0.000 2.441 128 S HA -0.187 4.283 4.470 -0.000 0.000 0.242 128 S C 1.338 175.938 174.600 -0.000 0.000 1.018 128 S CA 1.835 60.036 58.200 0.001 0.000 0.988 128 S CB -0.553 62.649 63.200 0.003 0.000 0.778 128 S HN 0.617 nan 8.310 nan 0.000 0.498 129 K N 1.018 121.418 120.400 0.001 0.000 2.426 129 K HA 0.220 4.540 4.320 -0.000 0.000 0.193 129 K C 1.102 177.702 176.600 -0.001 0.000 1.028 129 K CA 0.697 56.984 56.287 -0.000 0.000 1.047 129 K CB 0.253 32.754 32.500 0.001 0.000 0.821 129 K HN 0.481 nan 8.250 nan 0.000 0.513 130 S N -1.342 114.357 115.700 -0.003 0.000 2.711 130 S HA 0.156 4.626 4.470 -0.000 0.000 0.247 130 S C -0.003 174.587 174.600 -0.016 0.000 1.079 130 S CA -0.713 57.483 58.200 -0.007 0.000 1.050 130 S CB 0.328 63.525 63.200 -0.005 0.000 0.885 130 S HN 0.025 nan 8.310 nan 0.000 0.498 131 T N 0.459 115.006 114.554 -0.013 0.000 2.881 131 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 131 T C -1.192 173.502 174.700 -0.011 0.000 0.990 131 T CA -0.262 61.828 62.100 -0.017 0.000 0.976 131 T CB 1.647 70.506 68.868 -0.016 0.000 0.970 131 T HN 0.092 nan 8.240 nan 0.000 0.438 132 S N 4.003 119.696 115.700 -0.012 0.000 2.520 132 S HA 0.643 5.113 4.470 -0.000 0.000 0.324 132 S C 1.176 175.772 174.600 -0.008 0.000 1.069 132 S CA 0.738 58.933 58.200 -0.008 0.000 1.121 132 S CB -0.309 62.887 63.200 -0.006 0.000 0.971 132 S HN 1.736 nan 8.310 nan 0.000 0.463 133 G N 4.822 113.618 108.800 -0.006 0.000 2.574 133 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.301 133 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.301 133 G C 0.920 175.816 174.900 -0.006 0.000 1.166 133 G CA 0.302 45.399 45.100 -0.005 0.000 0.971 133 G HN 1.469 nan 8.290 nan 0.000 0.542 134 G N -0.361 108.435 108.800 -0.007 0.000 2.887 134 G HA2 0.431 4.391 3.960 -0.000 0.000 0.211 134 G HA3 0.431 4.391 3.960 -0.000 0.000 0.211 134 G C 0.642 175.534 174.900 -0.014 0.000 1.152 134 G CA 1.556 46.652 45.100 -0.007 0.000 0.769 134 G HN 0.892 nan 8.290 nan 0.000 0.541 135 T N 1.097 115.640 114.554 -0.018 0.000 2.837 135 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 135 T C -0.135 174.543 174.700 -0.038 0.000 0.984 135 T CA -0.016 62.066 62.100 -0.030 0.000 1.049 135 T CB 1.644 70.497 68.868 -0.026 0.000 0.947 135 T HN 0.283 nan 8.240 nan 0.000 0.472 136 A N 2.009 124.792 122.820 -0.061 0.000 2.380 136 A HA 0.906 5.226 4.320 -0.000 0.000 0.315 136 A C -0.613 176.908 177.584 -0.106 0.000 1.101 136 A CA -0.858 51.136 52.037 -0.073 0.000 0.771 136 A CB 1.310 20.264 19.000 -0.077 0.000 1.287 136 A HN 0.990 nan 8.150 nan 0.000 0.436 137 A N 0.929 123.696 122.820 -0.087 0.000 2.342 137 A HA 0.804 5.124 4.320 -0.000 0.000 0.323 137 A C -0.692 176.832 177.584 -0.100 0.000 1.125 137 A CA -0.429 51.551 52.037 -0.096 0.000 0.785 137 A CB 0.564 19.542 19.000 -0.036 0.000 1.221 137 A HN 1.970 nan 8.150 nan 0.000 0.463 138 L N -0.362 120.770 121.223 -0.152 0.000 2.491 138 L HA 1.093 5.433 4.340 -0.000 0.000 0.254 138 L C 0.010 176.846 176.870 -0.056 0.000 1.048 138 L CA -0.096 54.685 54.840 -0.098 0.000 0.855 138 L CB 1.504 43.468 42.059 -0.159 0.000 1.466 138 L HN 1.346 nan 8.230 nan 0.000 0.409 139 G N -1.309 107.584 108.800 0.154 0.000 2.428 139 G HA2 0.556 4.516 3.960 -0.000 0.000 0.304 139 G HA3 0.556 4.516 3.960 -0.000 0.000 0.304 139 G C -2.037 173.150 174.900 0.478 0.000 1.303 139 G CA -0.346 44.999 45.100 0.408 0.000 0.825 139 G HN 0.817 nan 8.290 nan 0.000 0.484 140 c N -0.487 118.375 118.600 0.436 0.000 2.547 140 c HA 0.717 5.287 4.570 -0.000 0.000 0.313 140 c C -0.432 173.773 174.090 0.192 0.000 1.191 140 c CA -0.562 55.901 56.329 0.224 0.000 1.474 140 c CB 0.787 43.316 42.510 0.031 0.000 2.081 140 c HN 0.819 nan 8.230 nan 0.000 0.476 141 L N 4.244 125.572 121.223 0.175 0.000 2.265 141 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 141 L C -0.599 176.338 176.870 0.112 0.000 1.033 141 L CA 0.241 55.190 54.840 0.182 0.000 0.814 141 L CB 0.952 43.161 42.059 0.250 0.000 1.203 141 L HN 0.511 nan 8.230 nan 0.000 0.423 142 V N 6.052 126.032 119.914 0.109 0.000 2.304 142 V HA 0.402 4.522 4.120 -0.000 0.000 0.269 142 V C 0.240 176.446 176.094 0.187 0.000 1.036 142 V CA -0.546 61.792 62.300 0.063 0.000 0.840 142 V CB 0.509 32.337 31.823 0.009 0.000 1.036 142 V HN 0.670 nan 8.190 nan 0.000 0.466 143 K N 2.998 123.478 120.400 0.134 0.000 2.244 143 K HA 0.388 4.708 4.320 -0.000 0.000 0.260 143 K C -0.825 175.877 176.600 0.171 0.000 0.951 143 K CA -0.565 55.834 56.287 0.186 0.000 0.826 143 K CB 1.238 33.886 32.500 0.245 0.000 1.108 143 K HN 0.662 nan 8.250 nan 0.000 0.433 144 D N 2.070 122.549 120.400 0.132 0.000 2.872 144 D HA -0.196 4.443 4.640 -0.000 0.000 0.248 144 D C -1.141 175.225 176.300 0.110 0.000 1.104 144 D CA 1.071 55.111 54.000 0.068 0.000 0.784 144 D CB -1.350 39.495 40.800 0.076 0.000 1.036 144 D HN 0.493 nan 8.370 nan 0.000 0.426 145 Y N -1.302 119.036 120.300 0.062 0.000 2.602 145 Y HA 0.823 5.373 4.550 -0.000 0.000 0.342 145 Y C -1.141 174.925 175.900 0.277 0.000 1.029 145 Y CA -1.729 56.368 58.100 -0.005 0.000 1.080 145 Y CB 1.705 39.974 38.460 -0.318 0.000 1.284 145 Y HN -0.020 nan 8.280 nan 0.000 0.485 146 F N 3.675 123.777 119.950 0.253 0.000 2.639 146 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 146 F C -3.114 172.935 175.800 0.415 0.000 1.128 146 F CA -2.011 56.190 58.000 0.335 0.000 1.037 146 F CB 2.268 41.373 39.000 0.175 0.000 1.288 146 F HN 0.457 nan 8.300 nan 0.000 0.463 147 P HA 0.290 nan 4.420 nan 0.000 0.336 147 P C -0.898 176.431 177.300 0.048 0.000 1.288 147 P CA -0.211 62.534 63.100 -0.592 0.000 0.766 147 P CB 1.183 32.333 31.700 -0.917 0.000 1.461 148 E N -0.022 120.080 120.200 -0.162 0.000 2.392 148 E HA 0.201 4.551 4.350 -0.000 0.000 0.256 148 E C -1.807 174.756 176.600 -0.062 0.000 1.145 148 E CA -0.927 55.408 56.400 -0.108 0.000 0.929 148 E CB -0.484 29.049 29.700 -0.278 0.000 0.998 148 E HN 0.416 nan 8.360 nan 0.000 0.442 149 P HA 0.367 nan 4.420 nan 0.000 0.328 149 P C -1.006 176.285 177.300 -0.014 0.000 1.288 149 P CA -0.597 62.490 63.100 -0.021 0.000 0.786 149 P CB 1.126 32.799 31.700 -0.045 0.000 1.388 150 V N -0.575 119.287 119.914 -0.086 0.000 2.777 150 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 150 V C -0.776 175.251 176.094 -0.111 0.000 1.112 150 V CA -0.394 61.802 62.300 -0.173 0.000 0.917 150 V CB 1.854 33.368 31.823 -0.514 0.000 1.018 150 V HN 0.864 nan 8.190 nan 0.000 0.426 151 T N 3.577 118.073 114.554 -0.097 0.000 2.829 151 T HA 0.815 5.165 4.350 -0.000 0.000 0.282 151 T C -0.791 173.853 174.700 -0.093 0.000 0.990 151 T CA -0.624 61.433 62.100 -0.071 0.000 1.028 151 T CB 1.533 70.368 68.868 -0.055 0.000 0.951 151 T HN 0.620 nan 8.240 nan 0.000 0.460 152 V N 3.351 123.220 119.914 -0.074 0.000 2.525 152 V HA 0.699 4.819 4.120 -0.000 0.000 0.299 152 V C 0.056 176.092 176.094 -0.098 0.000 1.034 152 V CA -0.788 61.438 62.300 -0.123 0.000 0.863 152 V CB 1.493 33.259 31.823 -0.095 0.000 0.999 152 V HN 1.278 nan 8.190 nan 0.000 0.423 153 S N 2.597 118.193 115.700 -0.173 0.000 2.709 153 S HA 0.850 5.320 4.470 -0.000 0.000 0.302 153 S C -1.651 172.821 174.600 -0.215 0.000 1.127 153 S CA -0.848 57.309 58.200 -0.073 0.000 0.905 153 S CB 1.998 65.188 63.200 -0.017 0.000 1.151 153 S HN 0.518 nan 8.310 nan 0.000 0.510 154 W N 0.613 121.927 121.300 0.023 0.000 2.656 154 W HA 0.536 5.196 4.660 -0.000 0.000 0.327 154 W C -0.306 176.236 176.519 0.039 0.000 1.041 154 W CA -0.245 57.128 57.345 0.047 0.000 1.229 154 W CB 0.940 30.442 29.460 0.071 0.000 1.397 154 W HN 0.830 nan 8.180 nan 0.000 0.479 155 N N 1.774 120.625 118.700 0.251 0.000 2.727 155 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 155 N C 0.196 175.752 175.510 0.077 0.000 1.048 155 N CA 1.645 54.777 53.050 0.137 0.000 0.714 155 N CB -1.707 36.859 38.487 0.131 0.000 0.959 155 N HN 0.515 nan 8.380 nan 0.000 0.544 156 S N -2.865 112.862 115.700 0.044 0.000 3.521 156 S HA -0.143 4.327 4.470 -0.000 0.000 0.328 156 S C 1.366 175.986 174.600 0.033 0.000 1.165 156 S CA 1.773 59.984 58.200 0.018 0.000 0.941 156 S CB -1.503 61.702 63.200 0.008 0.000 0.951 156 S HN 1.680 nan 8.310 nan 0.000 0.539 157 G N -0.539 108.299 108.800 0.064 0.000 2.194 157 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.236 157 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.236 157 G C 0.781 175.719 174.900 0.065 0.000 0.987 157 G CA 0.804 45.942 45.100 0.064 0.000 0.635 157 G HN 1.691 nan 8.290 nan 0.000 0.520 158 A N -0.854 122.005 122.820 0.065 0.000 2.168 158 A HA 0.588 4.907 4.320 -0.000 0.000 0.215 158 A C 1.048 178.671 177.584 0.065 0.000 1.152 158 A CA 1.627 53.695 52.037 0.051 0.000 0.716 158 A CB 0.068 19.089 19.000 0.036 0.000 0.794 158 A HN 1.373 nan 8.150 nan 0.000 0.465 159 L N -0.015 121.274 121.223 0.108 0.000 2.342 159 L HA 0.541 4.881 4.340 -0.000 0.000 0.276 159 L C 0.707 177.634 176.870 0.096 0.000 0.997 159 L CA 0.786 55.691 54.840 0.109 0.000 0.838 159 L CB 1.699 43.862 42.059 0.174 0.000 1.224 159 L HN 0.208 nan 8.230 nan 0.000 0.416 160 T N -1.086 113.487 114.554 0.032 0.000 3.048 160 T HA 0.183 4.533 4.350 -0.000 0.000 0.254 160 T C 0.425 175.090 174.700 -0.059 0.000 0.942 160 T CA 0.562 62.666 62.100 0.005 0.000 0.931 160 T CB -0.190 68.685 68.868 0.011 0.000 1.220 160 T HN 0.548 nan 8.240 nan 0.000 0.503 161 S N 1.102 116.767 115.700 -0.058 0.000 2.531 161 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 161 S C 1.536 176.054 174.600 -0.136 0.000 1.305 161 S CA 0.046 58.193 58.200 -0.087 0.000 1.058 161 S CB 0.391 63.558 63.200 -0.054 0.000 0.899 161 S HN 1.502 nan 8.310 nan 0.000 0.493 162 G N 1.207 109.892 108.800 -0.192 0.000 2.175 162 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 162 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 162 G C 0.025 174.715 174.900 -0.351 0.000 0.982 162 G CA -0.112 44.852 45.100 -0.227 0.000 0.641 162 G HN 0.908 nan 8.290 nan 0.000 0.527 163 V N 2.880 122.574 119.914 -0.366 0.000 2.488 163 V HA 0.475 4.595 4.120 -0.000 0.000 0.277 163 V C 0.163 175.978 176.094 -0.466 0.000 1.046 163 V CA -0.326 61.782 62.300 -0.320 0.000 0.986 163 V CB 1.183 32.924 31.823 -0.136 0.000 0.989 163 V HN 0.351 nan 8.190 nan 0.000 0.475 164 H N 2.526 121.536 119.070 -0.099 0.000 2.800 164 H HA 0.371 4.927 4.556 -0.000 0.000 0.322 164 H C -0.425 174.780 175.328 -0.204 0.000 0.979 164 H CA -0.418 55.495 56.048 -0.225 0.000 1.277 164 H CB 1.902 31.445 29.762 -0.366 0.000 1.484 164 H HN 0.536 nan 8.280 nan 0.000 0.512 165 T N 5.128 119.649 114.554 -0.056 0.000 2.756 165 T HA 0.286 4.635 4.350 -0.000 0.000 0.290 165 T C 0.387 175.072 174.700 -0.024 0.000 0.985 165 T CA -0.504 61.627 62.100 0.051 0.000 0.955 165 T CB 0.099 69.026 68.868 0.099 0.000 0.930 165 T HN 0.181 nan 8.240 nan 0.000 0.451 166 F N 3.674 123.707 119.950 0.139 0.000 2.410 166 F HA 0.349 4.876 4.527 -0.000 0.000 0.334 166 F C -1.536 174.330 175.800 0.111 0.000 1.134 166 F CA -2.310 55.758 58.000 0.114 0.000 1.227 166 F CB -0.026 39.035 39.000 0.102 0.000 1.194 166 F HN 0.332 nan 8.300 nan 0.000 0.571 167 P HA 0.036 nan 4.420 nan 0.000 0.264 167 P C -0.791 176.648 177.300 0.231 0.000 1.183 167 P CA -0.175 63.049 63.100 0.205 0.000 0.763 167 P CB 0.226 32.031 31.700 0.176 0.000 0.807 168 A N 3.116 126.064 122.820 0.212 0.000 2.483 168 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 168 A C -0.047 177.694 177.584 0.260 0.000 1.070 168 A CA 0.098 52.288 52.037 0.255 0.000 0.770 168 A CB 0.052 19.192 19.000 0.234 0.000 1.008 168 A HN 0.392 nan 8.150 nan 0.000 0.497 169 V N 3.001 123.059 119.914 0.241 0.000 2.876 169 V HA 0.340 4.460 4.120 -0.000 0.000 0.312 169 V C -0.072 176.081 176.094 0.098 0.000 1.085 169 V CA -0.545 61.855 62.300 0.167 0.000 0.945 169 V CB 1.871 33.752 31.823 0.096 0.000 1.017 169 V HN 0.817 nan 8.190 nan 0.000 0.428 170 L N 3.467 124.690 121.223 -0.001 0.000 2.371 170 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 170 L C 0.203 177.004 176.870 -0.116 0.000 1.124 170 L CA 0.014 54.747 54.840 -0.179 0.000 0.816 170 L CB 1.047 42.978 42.059 -0.212 0.000 1.129 170 L HN 0.679 nan 8.230 nan 0.000 0.448 171 Q N 0.448 120.161 119.800 -0.145 0.000 2.204 171 Q HA 0.235 4.575 4.340 -0.000 0.000 0.254 171 Q C 0.830 176.767 176.000 -0.106 0.000 0.981 171 Q CA -0.604 55.143 55.803 -0.094 0.000 0.897 171 Q CB 1.572 30.268 28.738 -0.071 0.000 1.273 171 Q HN 0.689 nan 8.270 nan 0.000 0.464 172 S N -0.458 115.197 115.700 -0.075 0.000 2.584 172 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 172 S C 1.494 176.043 174.600 -0.085 0.000 0.975 172 S CA 0.899 59.054 58.200 -0.073 0.000 0.949 172 S CB -0.311 62.858 63.200 -0.052 0.000 0.761 172 S HN 0.663 nan 8.310 nan 0.000 0.536 173 S N 0.598 116.241 115.700 -0.094 0.000 2.558 173 S HA 0.409 4.879 4.470 -0.000 0.000 0.217 173 S C 1.622 176.131 174.600 -0.152 0.000 0.975 173 S CA 0.350 58.489 58.200 -0.101 0.000 0.912 173 S CB -0.446 62.708 63.200 -0.078 0.000 0.776 173 S HN 1.039 nan 8.310 nan 0.000 0.526 174 G N 0.396 109.082 108.800 -0.191 0.000 2.159 174 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 174 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 174 G C -0.219 174.463 174.900 -0.363 0.000 0.977 174 G CA 0.307 45.242 45.100 -0.275 0.000 0.652 174 G HN 0.444 nan 8.290 nan 0.000 0.531 175 L N -0.176 120.878 121.223 -0.282 0.000 2.352 175 L HA 0.735 5.075 4.340 -0.000 0.000 0.269 175 L C 0.580 177.235 176.870 -0.358 0.000 1.034 175 L CA -1.878 52.814 54.840 -0.247 0.000 0.806 175 L CB 0.630 42.619 42.059 -0.117 0.000 1.244 175 L HN 0.138 nan 8.230 nan 0.000 0.447 176 Y N -0.029 120.059 120.300 -0.353 0.000 2.316 176 Y HA 0.567 5.117 4.550 -0.000 0.000 0.324 176 Y C 0.685 176.300 175.900 -0.475 0.000 1.267 176 Y CA 0.101 57.893 58.100 -0.514 0.000 1.311 176 Y CB 1.586 39.508 38.460 -0.895 0.000 1.267 176 Y HN 0.522 nan 8.280 nan 0.000 0.516 177 S N 1.521 117.231 115.700 0.017 0.000 2.537 177 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 177 S C -1.932 172.814 174.600 0.243 0.000 1.142 177 S CA -0.648 57.648 58.200 0.158 0.000 0.870 177 S CB 0.760 64.019 63.200 0.098 0.000 1.112 177 S HN 0.566 nan 8.310 nan 0.000 0.466 178 L N 0.224 121.616 121.223 0.282 0.000 2.775 178 L HA 0.888 5.228 4.340 -0.000 0.000 0.263 178 L C -0.833 176.171 176.870 0.223 0.000 1.017 178 L CA -0.526 54.463 54.840 0.249 0.000 0.891 178 L CB 1.364 43.600 42.059 0.295 0.000 1.482 178 L HN 0.419 nan 8.230 nan 0.000 0.410 179 S N -0.021 115.828 115.700 0.248 0.000 2.536 179 S HA 0.806 5.276 4.470 -0.000 0.000 0.298 179 S C -1.014 173.835 174.600 0.414 0.000 1.083 179 S CA -0.509 57.853 58.200 0.269 0.000 0.995 179 S CB 1.676 64.983 63.200 0.178 0.000 1.058 179 S HN 0.851 nan 8.310 nan 0.000 0.488 180 S N 2.314 118.239 115.700 0.375 0.000 2.498 180 S HA 0.695 5.165 4.470 -0.000 0.000 0.317 180 S C -0.640 174.267 174.600 0.512 0.000 1.090 180 S CA -0.605 57.859 58.200 0.440 0.000 1.089 180 S CB 0.285 63.725 63.200 0.400 0.000 0.997 180 S HN 0.703 nan 8.310 nan 0.000 0.470 181 V N 2.933 123.074 119.914 0.378 0.000 2.864 181 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 181 V C -0.603 175.447 176.094 -0.073 0.000 1.073 181 V CA -0.642 61.771 62.300 0.189 0.000 0.956 181 V CB 1.561 33.526 31.823 0.237 0.000 1.023 181 V HN 0.647 nan 8.190 nan 0.000 0.435 182 V N 1.824 121.547 119.914 -0.318 0.000 3.007 182 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 182 V C -0.260 175.647 176.094 -0.313 0.000 1.120 182 V CA 0.050 62.086 62.300 -0.439 0.000 0.980 182 V CB 2.673 33.977 31.823 -0.865 0.000 1.033 182 V HN 1.210 nan 8.190 nan 0.000 0.429 183 T N 4.420 118.834 114.554 -0.234 0.000 2.797 183 T HA 0.728 5.077 4.350 -0.000 0.000 0.279 183 T C -0.775 173.812 174.700 -0.188 0.000 0.991 183 T CA -0.062 61.940 62.100 -0.164 0.000 0.979 183 T CB 1.103 69.927 68.868 -0.073 0.000 0.943 183 T HN 1.191 nan 8.240 nan 0.000 0.444 184 V N 2.623 122.424 119.914 -0.189 0.000 3.159 184 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 184 V C -3.114 172.927 176.094 -0.089 0.000 1.190 184 V CA -3.195 59.012 62.300 -0.155 0.000 1.037 184 V CB 1.787 33.443 31.823 -0.279 0.000 1.060 184 V HN 0.501 nan 8.190 nan 0.000 0.437 185 P HA 0.186 nan 4.420 nan 0.000 0.266 185 P C 0.947 178.240 177.300 -0.011 0.000 1.215 185 P CA 0.556 63.648 63.100 -0.013 0.000 0.763 185 P CB 0.918 32.626 31.700 0.013 0.000 0.806 186 S N 1.411 117.102 115.700 -0.016 0.000 2.507 186 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 186 S C 1.569 176.175 174.600 0.011 0.000 0.988 186 S CA 1.185 59.379 58.200 -0.011 0.000 0.944 186 S CB -0.984 62.209 63.200 -0.013 0.000 0.762 186 S HN 0.479 nan 8.310 nan 0.000 0.526 187 S N 1.848 117.558 115.700 0.017 0.000 2.496 187 S HA 0.004 4.473 4.470 -0.000 0.000 0.224 187 S C 1.840 176.464 174.600 0.040 0.000 0.996 187 S CA 0.562 58.777 58.200 0.024 0.000 0.927 187 S CB -0.575 62.635 63.200 0.018 0.000 0.774 187 S HN 0.734 nan 8.310 nan 0.000 0.524 188 S N 1.294 117.029 115.700 0.059 0.000 2.501 188 S HA 0.183 4.653 4.470 -0.000 0.000 0.220 188 S C 1.586 176.273 174.600 0.144 0.000 0.997 188 S CA -0.099 58.158 58.200 0.095 0.000 0.919 188 S CB -0.599 62.677 63.200 0.127 0.000 0.778 188 S HN 0.248 nan 8.310 nan 0.000 0.523 189 L N 2.391 123.688 121.223 0.124 0.000 2.230 189 L HA -0.029 4.311 4.340 -0.000 0.000 0.217 189 L C 1.868 178.817 176.870 0.131 0.000 1.090 189 L CA 1.620 56.544 54.840 0.140 0.000 0.771 189 L CB -1.354 40.744 42.059 0.065 0.000 0.892 189 L HN 0.624 nan 8.230 nan 0.000 0.438 190 G N -3.282 105.570 108.800 0.087 0.000 4.433 190 G HA2 0.384 4.344 3.960 -0.000 0.000 0.304 190 G HA3 0.384 4.344 3.960 -0.000 0.000 0.304 190 G C 0.621 175.546 174.900 0.042 0.000 1.254 190 G CA 0.547 45.684 45.100 0.061 0.000 0.999 190 G HN 0.373 nan 8.290 nan 0.000 0.576 191 T N -1.301 113.278 114.554 0.040 0.000 3.425 191 T HA 0.141 4.491 4.350 -0.000 0.000 0.225 191 T C 0.506 175.186 174.700 -0.034 0.000 0.992 191 T CA -0.212 61.892 62.100 0.008 0.000 1.174 191 T CB 0.178 69.054 68.868 0.013 0.000 1.240 191 T HN 0.243 nan 8.240 nan 0.000 0.350 192 Q N 3.478 123.223 119.800 -0.091 0.000 2.271 192 Q HA 0.470 4.810 4.340 -0.000 0.000 0.258 192 Q C -0.295 175.492 176.000 -0.356 0.000 0.936 192 Q CA -0.564 55.110 55.803 -0.215 0.000 0.909 192 Q CB 1.068 29.638 28.738 -0.281 0.000 1.253 192 Q HN 0.419 nan 8.270 nan 0.000 0.440 193 T N 1.246 115.659 114.554 -0.235 0.000 2.860 193 T HA 0.378 4.728 4.350 -0.000 0.000 0.299 193 T C -0.792 173.737 174.700 -0.285 0.000 1.045 193 T CA -0.093 61.923 62.100 -0.140 0.000 1.071 193 T CB 0.168 69.023 68.868 -0.022 0.000 0.985 193 T HN 0.453 nan 8.240 nan 0.000 0.537 194 Y N 1.761 122.135 120.300 0.123 0.000 2.328 194 Y HA 0.609 5.158 4.550 -0.000 0.000 0.336 194 Y C 0.134 176.210 175.900 0.294 0.000 0.960 194 Y CA -1.087 57.142 58.100 0.215 0.000 1.134 194 Y CB 1.373 39.940 38.460 0.179 0.000 1.166 194 Y HN 0.551 nan 8.280 nan 0.000 0.464 195 I N 3.920 124.735 120.570 0.408 0.000 2.498 195 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 195 I C -0.634 175.465 176.117 -0.029 0.000 1.032 195 I CA -0.978 60.431 61.300 0.181 0.000 1.073 195 I CB 1.441 39.481 38.000 0.067 0.000 1.251 195 I HN 0.629 nan 8.210 nan 0.000 0.426 196 c N 2.672 120.987 118.600 -0.477 0.000 2.319 196 c HA 0.573 5.143 4.570 -0.000 0.000 0.335 196 c C -0.168 173.616 174.090 -0.509 0.000 1.274 196 c CA -0.864 54.838 56.329 -1.044 0.000 1.806 196 c CB -0.517 41.053 42.510 -1.566 0.000 2.329 196 c HN 0.810 nan 8.230 nan 0.000 0.524 197 N N 2.116 120.562 118.700 -0.424 0.000 2.485 197 N HA 0.508 5.247 4.740 -0.000 0.000 0.243 197 N C -0.931 174.441 175.510 -0.229 0.000 0.987 197 N CA -0.435 52.470 53.050 -0.242 0.000 0.940 197 N CB 1.516 39.912 38.487 -0.153 0.000 1.122 197 N HN 0.631 nan 8.380 nan 0.000 0.509 198 V N 2.357 122.152 119.914 -0.198 0.000 2.370 198 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 198 V C -0.134 175.885 176.094 -0.124 0.000 1.029 198 V CA -0.703 61.492 62.300 -0.174 0.000 0.870 198 V CB 0.977 32.689 31.823 -0.185 0.000 0.984 198 V HN 0.699 nan 8.190 nan 0.000 0.451 199 N N 1.931 120.566 118.700 -0.109 0.000 2.314 199 N HA 0.553 5.292 4.740 -0.000 0.000 0.294 199 N C -1.179 174.303 175.510 -0.046 0.000 1.029 199 N CA -0.605 52.401 53.050 -0.072 0.000 0.845 199 N CB 1.145 39.590 38.487 -0.070 0.000 1.321 199 N HN 0.830 nan 8.380 nan 0.000 0.481 200 H N 1.867 120.853 119.070 -0.140 0.000 2.917 200 H HA 0.286 4.842 4.556 -0.000 0.000 0.279 200 H C 0.017 175.294 175.328 -0.086 0.000 1.211 200 H CA -0.495 55.465 56.048 -0.147 0.000 1.534 200 H CB 0.523 30.179 29.762 -0.177 0.000 1.581 200 H HN 0.496 nan 8.280 nan 0.000 0.510 201 K N 3.109 123.321 120.400 -0.312 0.000 2.097 201 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 201 K C -1.025 175.408 176.600 -0.278 0.000 1.050 201 K CA 1.133 57.282 56.287 -0.230 0.000 0.938 201 K CB -0.626 31.780 32.500 -0.157 0.000 0.718 201 K HN 0.459 nan 8.250 nan 0.000 0.442 202 P HA -0.148 nan 4.420 nan 0.000 0.218 202 P C 1.120 178.323 177.300 -0.162 0.000 1.148 202 P CA 1.489 64.401 63.100 -0.313 0.000 0.822 202 P CB 0.079 31.542 31.700 -0.395 0.000 0.784 203 S N -3.460 112.160 115.700 -0.133 0.000 2.539 203 S HA 0.138 4.607 4.470 -0.000 0.000 0.221 203 S C 0.676 175.305 174.600 0.049 0.000 0.987 203 S CA -0.341 57.908 58.200 0.082 0.000 0.929 203 S CB -0.837 62.542 63.200 0.298 0.000 0.832 203 S HN -0.006 nan 8.310 nan 0.000 0.492 204 N N 1.128 119.820 118.700 -0.013 0.000 2.776 204 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 204 N C -1.061 174.456 175.510 0.012 0.000 1.111 204 N CA 1.167 54.211 53.050 -0.010 0.000 0.711 204 N CB -1.909 36.576 38.487 -0.004 0.000 1.065 204 N HN 0.490 nan 8.380 nan 0.000 0.556 205 T N 0.892 115.471 114.554 0.042 0.000 2.749 205 T HA 0.534 4.884 4.350 -0.000 0.000 0.295 205 T C 0.434 175.132 174.700 -0.002 0.000 0.936 205 T CA -0.117 62.002 62.100 0.033 0.000 1.060 205 T CB 1.552 70.461 68.868 0.067 0.000 0.904 205 T HN 0.329 nan 8.240 nan 0.000 0.500 206 A N 3.843 126.649 122.820 -0.023 0.000 2.340 206 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 206 A C -0.641 176.912 177.584 -0.052 0.000 1.195 206 A CA -0.589 51.423 52.037 -0.041 0.000 0.769 206 A CB 0.900 19.878 19.000 -0.037 0.000 1.163 206 A HN 0.657 nan 8.150 nan 0.000 0.472 207 V N 2.651 122.520 119.914 -0.075 0.000 2.604 207 V HA 0.444 4.564 4.120 -0.000 0.000 0.305 207 V C -1.048 174.986 176.094 -0.100 0.000 1.043 207 V CA -0.678 61.572 62.300 -0.084 0.000 0.888 207 V CB 2.088 33.849 31.823 -0.104 0.000 0.995 207 V HN 0.840 nan 8.190 nan 0.000 0.429 208 D N 3.743 124.095 120.400 -0.081 0.000 2.464 208 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 208 D C -0.380 175.880 176.300 -0.066 0.000 1.104 208 D CA -0.586 53.363 54.000 -0.085 0.000 0.883 208 D CB 1.869 42.634 40.800 -0.058 0.000 1.050 208 D HN 0.237 nan 8.370 nan 0.000 0.524 209 K N 1.052 121.400 120.400 -0.087 0.000 2.201 209 K HA 0.577 4.897 4.320 -0.000 0.000 0.278 209 K C -0.665 175.937 176.600 0.003 0.000 1.027 209 K CA -0.595 55.667 56.287 -0.040 0.000 0.909 209 K CB 1.213 33.685 32.500 -0.048 0.000 1.062 209 K HN 0.337 nan 8.250 nan 0.000 0.465 210 A N 3.262 126.109 122.820 0.046 0.000 2.331 210 A HA 0.475 4.795 4.320 -0.000 0.000 0.283 210 A C -0.641 177.024 177.584 0.136 0.000 1.142 210 A CA -0.563 51.533 52.037 0.097 0.000 0.812 210 A CB 0.402 19.448 19.000 0.078 0.000 1.074 210 A HN 0.698 nan 8.150 nan 0.000 0.497 211 V N 1.441 121.481 119.914 0.210 0.000 2.350 211 V HA 0.667 4.787 4.120 -0.000 0.000 0.285 211 V C -0.424 175.785 176.094 0.190 0.000 1.014 211 V CA -0.569 61.857 62.300 0.210 0.000 0.831 211 V CB 0.754 32.747 31.823 0.283 0.000 1.000 211 V HN 0.929 nan 8.190 nan 0.000 0.433 212 E N 5.212 125.494 120.200 0.137 0.000 2.264 212 E HA 0.642 4.992 4.350 -0.000 0.000 0.260 212 E C -2.894 173.759 176.600 0.088 0.000 0.961 212 E CA -2.525 53.946 56.400 0.117 0.000 0.834 212 E CB 1.181 30.938 29.700 0.095 0.000 1.230 212 E HN 0.467 nan 8.360 nan 0.000 0.412 213 P HA 0.003 nan 4.420 nan 0.000 0.267 213 P C -0.581 176.747 177.300 0.046 0.000 1.200 213 P CA -0.144 62.987 63.100 0.051 0.000 0.772 213 P CB 0.424 32.151 31.700 0.044 0.000 0.855 214 K N 1.377 121.799 120.400 0.038 0.000 2.436 214 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 214 K C -0.127 176.490 176.600 0.028 0.000 0.999 214 K CA 0.491 56.797 56.287 0.033 0.000 0.980 214 K CB 0.107 32.623 32.500 0.026 0.000 0.919 214 K HN 0.350 nan 8.250 nan 0.000 0.484 215 S N 1.336 117.052 115.700 0.027 0.000 2.651 215 S HA 0.677 5.147 4.470 -0.000 0.000 0.279 215 S C -1.365 173.246 174.600 0.019 0.000 1.148 215 S CA -0.841 57.373 58.200 0.023 0.000 0.837 215 S CB 1.108 64.323 63.200 0.026 0.000 1.138 215 S HN 0.800 nan 8.310 nan 0.000 0.478 216 C N 0.000 119.310 119.300 0.016 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.746 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568