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 3q8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSXXXXXX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.318 0.000 1.302 2 D N 1.833 122.091 120.400 -0.236 0.000 2.631 2 D HA 0.356 4.994 4.640 -0.003 0.000 0.227 2 D C -1.226 175.024 176.300 -0.083 0.000 1.146 2 D CA 0.228 54.176 54.000 -0.085 0.000 1.009 2 D CB -0.308 40.460 40.800 -0.053 0.000 1.057 2 D HN 0.203 nan 8.370 nan 0.000 0.509 3 F N 1.905 121.904 119.950 0.080 0.000 2.382 3 F HA 0.453 4.978 4.527 -0.003 0.000 0.331 3 F C 1.242 177.088 175.800 0.077 0.000 1.121 3 F CA -0.181 57.867 58.000 0.081 0.000 1.183 3 F CB 0.797 39.826 39.000 0.049 0.000 1.207 3 F HN -0.095 nan 8.300 nan 0.000 0.555 4 R N 2.865 123.522 120.500 0.263 0.000 2.651 4 R HA 0.559 4.897 4.340 -0.003 0.000 0.278 4 R C -1.013 175.329 176.300 0.070 0.000 1.010 4 R CA -0.841 55.330 56.100 0.118 0.000 0.896 4 R CB 2.022 32.326 30.300 0.006 0.000 1.211 4 R HN 0.795 nan 8.270 nan 0.000 0.456 5 I N -1.970 118.620 120.570 0.034 0.000 2.648 5 I HA 0.912 5.080 4.170 -0.003 0.000 0.304 5 I C -0.031 176.079 176.117 -0.012 0.000 1.009 5 I CA -0.810 60.498 61.300 0.012 0.000 1.114 5 I CB 2.492 40.501 38.000 0.014 0.000 1.293 5 I HN 0.534 nan 8.210 nan 0.000 0.449 6 G N 3.735 112.527 108.800 -0.013 0.000 2.612 6 G HA2 0.645 4.603 3.960 -0.003 0.000 0.298 6 G HA3 0.645 4.603 3.960 -0.003 0.000 0.298 6 G C -1.679 173.227 174.900 0.009 0.000 1.336 6 G CA -0.629 44.465 45.100 -0.010 0.000 0.953 6 G HN 0.858 nan 8.290 nan 0.000 0.482 7 Q N -0.581 119.234 119.800 0.025 0.000 2.421 7 Q HA 0.808 5.146 4.340 -0.003 0.000 0.280 7 Q C -0.423 175.616 176.000 0.066 0.000 1.085 7 Q CA -0.906 54.922 55.803 0.040 0.000 0.807 7 Q CB 2.084 30.845 28.738 0.038 0.000 1.405 7 Q HN 1.056 nan 8.270 nan 0.000 0.419 8 G N 0.222 109.074 108.800 0.086 0.000 2.660 8 G HA2 0.578 4.536 3.960 -0.003 0.000 0.294 8 G HA3 0.578 4.536 3.960 -0.003 0.000 0.294 8 G C -2.358 172.652 174.900 0.183 0.000 1.369 8 G CA -0.810 44.364 45.100 0.124 0.000 0.912 8 G HN 0.594 nan 8.290 nan 0.000 0.479 9 Y N 0.676 121.008 120.300 0.053 0.000 2.492 9 Y HA 0.666 5.214 4.550 -0.003 0.000 0.346 9 Y C -1.663 174.276 175.900 0.065 0.000 0.997 9 Y CA -0.947 57.184 58.100 0.051 0.000 1.025 9 Y CB 2.788 41.272 38.460 0.041 0.000 1.263 9 Y HN 0.634 nan 8.280 nan 0.000 0.454 10 D N 3.009 123.015 120.400 -0.655 0.000 2.655 10 D HA 0.585 5.223 4.640 -0.003 0.000 0.229 10 D C -2.024 173.846 176.300 -0.715 0.000 1.229 10 D CA -0.247 53.424 54.000 -0.549 0.000 0.807 10 D CB 2.649 43.390 40.800 -0.098 0.000 1.514 10 D HN 0.528 nan 8.370 nan 0.000 0.444 11 V N 3.061 122.669 119.914 -0.509 0.000 2.932 11 V HA 0.572 4.690 4.120 -0.003 0.000 0.307 11 V C -1.727 174.146 176.094 -0.369 0.000 1.147 11 V CA -0.315 61.808 62.300 -0.294 0.000 0.951 11 V CB 2.073 33.819 31.823 -0.128 0.000 1.031 11 V HN 0.705 nan 8.190 nan 0.000 0.426 12 H N 3.485 122.550 119.070 -0.007 0.000 2.895 12 H HA 0.447 5.001 4.556 -0.003 0.000 0.373 12 H C -0.899 174.436 175.328 0.012 0.000 1.174 12 H CA -0.614 55.439 56.048 0.009 0.000 1.144 12 H CB 2.268 32.038 29.762 0.014 0.000 1.793 12 H HN 0.682 nan 8.280 nan 0.000 0.551 13 Q N 1.373 121.252 119.800 0.132 0.000 2.392 13 Q HA 0.229 4.567 4.340 -0.003 0.000 0.262 13 Q C -0.126 175.929 176.000 0.092 0.000 1.003 13 Q CA -0.145 55.707 55.803 0.082 0.000 0.888 13 Q CB 1.175 29.942 28.738 0.047 0.000 1.260 13 Q HN 0.274 nan 8.270 nan 0.000 0.435 14 L N 3.023 124.298 121.223 0.088 0.000 2.276 14 L HA 0.422 4.760 4.340 -0.003 0.000 0.286 14 L C -0.335 176.575 176.870 0.066 0.000 1.061 14 L CA -0.634 54.261 54.840 0.091 0.000 0.807 14 L CB 0.978 43.114 42.059 0.129 0.000 1.177 14 L HN 0.433 nan 8.230 nan 0.000 0.429 15 V N 2.173 122.116 119.914 0.049 0.000 3.007 15 V HA 0.701 4.819 4.120 -0.003 0.000 0.311 15 V C -2.674 173.425 176.094 0.008 0.000 1.120 15 V CA -2.267 60.047 62.300 0.024 0.000 0.980 15 V CB 1.876 33.708 31.823 0.015 0.000 1.033 15 V HN 0.463 nan 8.190 nan 0.000 0.429 16 P HA 0.344 nan 4.420 nan 0.000 0.272 16 P C 0.847 178.135 177.300 -0.021 0.000 1.223 16 P CA 1.542 64.626 63.100 -0.028 0.000 0.784 16 P CB 1.046 32.727 31.700 -0.032 0.000 0.923 17 G N 0.616 109.401 108.800 -0.026 0.000 2.148 17 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.254 17 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.254 17 G C 0.120 175.011 174.900 -0.015 0.000 0.981 17 G CA -0.256 44.831 45.100 -0.020 0.000 0.670 17 G HN 0.596 nan 8.290 nan 0.000 0.528 18 R N 0.316 120.809 120.500 -0.011 0.000 2.670 18 R HA 0.470 4.808 4.340 -0.003 0.000 0.289 18 R C -2.546 173.752 176.300 -0.004 0.000 0.965 18 R CA -1.885 54.208 56.100 -0.010 0.000 0.899 18 R CB 2.013 32.306 30.300 -0.011 0.000 1.173 18 R HN 0.127 nan 8.270 nan 0.000 0.456 19 P HA 0.030 nan 4.420 nan 0.000 0.268 19 P C -0.410 176.887 177.300 -0.005 0.000 1.205 19 P CA -0.510 62.587 63.100 -0.007 0.000 0.771 19 P CB 0.722 32.410 31.700 -0.019 0.000 0.858 20 L N 4.687 125.918 121.223 0.013 0.000 2.283 20 L HA 0.349 4.687 4.340 -0.003 0.000 0.287 20 L C -0.452 176.379 176.870 -0.065 0.000 1.073 20 L CA 0.005 54.841 54.840 -0.008 0.000 0.822 20 L CB -0.568 41.512 42.059 0.034 0.000 1.186 20 L HN 0.213 nan 8.230 nan 0.000 0.436 21 I N 6.902 127.423 120.570 -0.082 0.000 2.410 21 I HA 0.431 4.599 4.170 -0.003 0.000 0.286 21 I C -0.695 175.352 176.117 -0.117 0.000 1.009 21 I CA -0.305 60.936 61.300 -0.099 0.000 1.111 21 I CB 1.365 39.312 38.000 -0.088 0.000 1.262 21 I HN 0.474 nan 8.210 nan 0.000 0.443 22 I N 4.696 125.197 120.570 -0.116 0.000 2.569 22 I HA 0.413 4.581 4.170 -0.003 0.000 0.290 22 I C 0.868 176.934 176.117 -0.086 0.000 1.088 22 I CA -0.594 60.641 61.300 -0.109 0.000 1.047 22 I CB 2.087 40.025 38.000 -0.103 0.000 1.237 22 I HN 0.814 nan 8.210 nan 0.000 0.421 23 G N 3.982 112.734 108.800 -0.080 0.000 2.258 23 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.274 23 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.274 23 G C 1.013 175.882 174.900 -0.050 0.000 1.021 23 G CA 0.698 45.765 45.100 -0.055 0.000 0.798 23 G HN 1.665 nan 8.290 nan 0.000 0.507 24 G N -3.211 105.550 108.800 -0.064 0.000 2.184 24 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.264 24 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.264 24 G C 0.396 175.267 174.900 -0.048 0.000 0.975 24 G CA 0.612 45.681 45.100 -0.053 0.000 0.642 24 G HN 1.676 nan 8.290 nan 0.000 0.536 25 V N 1.744 121.624 119.914 -0.057 0.000 2.407 25 V HA 0.520 4.638 4.120 -0.003 0.000 0.278 25 V C 0.770 176.805 176.094 -0.097 0.000 1.037 25 V CA -0.056 62.208 62.300 -0.059 0.000 0.900 25 V CB 1.560 33.356 31.823 -0.045 0.000 0.983 25 V HN 0.259 nan 8.190 nan 0.000 0.459 26 T N 7.070 121.576 114.554 -0.079 0.000 2.752 26 T HA 0.482 4.830 4.350 -0.003 0.000 0.295 26 T C -0.043 174.574 174.700 -0.138 0.000 0.923 26 T CA 0.260 62.308 62.100 -0.087 0.000 1.112 26 T CB -0.080 68.760 68.868 -0.047 0.000 0.884 26 T HN 0.379 nan 8.240 nan 0.000 0.525 27 I N 6.017 126.475 120.570 -0.186 0.000 2.354 27 I HA 0.302 4.470 4.170 -0.003 0.000 0.292 27 I C -2.163 173.898 176.117 -0.093 0.000 0.989 27 I CA -2.822 58.294 61.300 -0.307 0.000 1.188 27 I CB 1.788 39.510 38.000 -0.464 0.000 1.342 27 I HN 0.303 nan 8.210 nan 0.000 0.457 28 P HA 0.078 nan 4.420 nan 0.000 0.262 28 P C -1.368 176.041 177.300 0.182 0.000 1.199 28 P CA 0.475 63.616 63.100 0.068 0.000 0.763 28 P CB 0.089 31.837 31.700 0.080 0.000 0.790 29 Y N 1.384 121.666 120.300 -0.029 0.000 2.583 29 Y HA 0.102 4.651 4.550 -0.001 0.000 0.330 29 Y C 0.428 176.317 175.900 -0.018 0.000 1.185 29 Y CA -0.875 57.212 58.100 -0.022 0.000 1.107 29 Y CB 1.229 39.669 38.460 -0.033 0.000 1.344 29 Y HN 0.284 nan 8.280 nan 0.000 0.463 30 E N 1.997 121.879 120.200 -0.529 0.000 2.418 30 E HA 0.098 4.446 4.350 -0.003 0.000 0.197 30 E C -0.186 176.244 176.600 -0.283 0.000 1.026 30 E CA 0.771 56.950 56.400 -0.367 0.000 0.862 30 E CB 0.167 29.643 29.700 -0.373 0.000 0.799 30 E HN 0.360 nan 8.360 nan 0.000 0.518 31 R N -0.772 119.553 120.500 -0.291 0.000 2.867 31 R HA 0.747 5.085 4.340 -0.003 0.000 0.268 31 R C -0.165 176.221 176.300 0.143 0.000 1.014 31 R CA -0.650 55.432 56.100 -0.031 0.000 0.946 31 R CB 2.130 32.439 30.300 0.014 0.000 1.208 31 R HN 0.111 nan 8.270 nan 0.000 0.477 32 G N 0.522 109.374 108.800 0.087 0.000 2.725 32 G HA2 0.545 4.503 3.960 -0.003 0.000 0.288 32 G HA3 0.545 4.503 3.960 -0.003 0.000 0.288 32 G C -1.295 173.628 174.900 0.038 0.000 1.399 32 G CA -0.870 44.270 45.100 0.066 0.000 0.859 32 G HN 0.253 nan 8.290 nan 0.000 0.479 33 L N 0.217 121.438 121.223 -0.003 0.000 2.326 33 L HA 0.484 4.822 4.340 -0.003 0.000 0.278 33 L C -0.330 176.504 176.870 -0.062 0.000 1.092 33 L CA -0.704 54.123 54.840 -0.022 0.000 0.810 33 L CB 1.495 43.513 42.059 -0.069 0.000 1.153 33 L HN 0.354 nan 8.230 nan 0.000 0.439 34 L N 2.637 123.848 121.223 -0.019 0.000 2.295 34 L HA 0.897 5.235 4.340 -0.003 0.000 0.285 34 L C 0.142 177.001 176.870 -0.018 0.000 1.035 34 L CA 0.572 55.401 54.840 -0.017 0.000 0.806 34 L CB 1.236 43.310 42.059 0.024 0.000 1.214 34 L HN 0.738 nan 8.230 nan 0.000 0.426 35 G N 2.462 111.222 108.800 -0.066 0.000 2.534 35 G HA2 0.019 3.977 3.960 -0.003 0.000 0.142 35 G HA3 0.019 3.977 3.960 -0.003 0.000 0.142 35 G C -1.220 173.663 174.900 -0.028 0.000 1.178 35 G CA -0.783 44.309 45.100 -0.014 0.000 1.037 35 G HN 0.686 nan 8.290 nan 0.000 0.474 36 H N 1.412 120.570 119.070 0.147 0.000 2.848 36 H HA 0.517 5.072 4.556 -0.002 0.000 0.317 36 H C 1.307 176.685 175.328 0.082 0.000 1.046 36 H CA 1.952 58.063 56.048 0.105 0.000 1.470 36 H CB 0.841 30.665 29.762 0.103 0.000 1.483 36 H HN 1.625 nan 8.280 nan 0.000 0.548 37 S N 2.616 118.409 115.700 0.155 0.000 3.949 37 S HA -0.327 4.141 4.470 -0.003 0.000 0.626 37 S C 1.497 176.118 174.600 0.035 0.000 2.168 37 S CA 1.608 59.862 58.200 0.090 0.000 4.124 37 S CB -1.339 61.929 63.200 0.115 0.000 0.220 37 S HN 0.876 nan 8.310 nan 0.000 0.750 38 D N 0.886 121.296 120.400 0.017 0.000 2.340 38 D HA 0.526 5.164 4.640 -0.003 0.000 0.220 38 D C 0.947 177.170 176.300 -0.128 0.000 1.039 38 D CA 1.568 55.539 54.000 -0.048 0.000 0.866 38 D CB -0.523 40.247 40.800 -0.050 0.000 0.913 38 D HN 2.200 nan 8.370 nan 0.000 0.523 39 A N 0.462 123.193 122.820 -0.149 0.000 2.872 39 A HA -0.230 4.088 4.320 -0.003 0.000 0.273 39 A C 0.380 177.657 177.584 -0.512 0.000 1.442 39 A CA 0.687 52.442 52.037 -0.471 0.000 0.801 39 A CB -2.421 16.221 19.000 -0.597 0.000 1.031 39 A HN 0.402 nan 8.150 nan 0.000 0.582 40 D N 0.300 120.375 120.400 -0.542 0.000 2.398 40 D HA 0.248 4.886 4.640 -0.003 0.000 0.250 40 D C 1.293 177.251 176.300 -0.569 0.000 1.287 40 D CA 0.907 54.631 54.000 -0.460 0.000 0.992 40 D CB 0.740 41.344 40.800 -0.327 0.000 1.071 40 D HN 0.489 nan 8.370 nan 0.000 0.514 41 V N 5.285 125.053 119.914 -0.243 0.000 2.392 41 V HA -0.250 3.868 4.120 -0.003 0.000 0.249 41 V C 2.137 178.184 176.094 -0.078 0.000 1.059 41 V CA 1.621 63.886 62.300 -0.057 0.000 1.051 41 V CB -0.271 31.580 31.823 0.047 0.000 0.658 41 V HN 0.559 nan 8.190 nan 0.000 0.455 42 L N -0.343 120.822 121.223 -0.097 0.000 2.044 42 L HA -0.045 4.293 4.340 -0.003 0.000 0.205 42 L C 2.183 179.029 176.870 -0.039 0.000 1.075 42 L CA 2.044 56.850 54.840 -0.056 0.000 0.747 42 L CB -0.602 41.424 42.059 -0.055 0.000 0.903 42 L HN 0.292 nan 8.230 nan 0.000 0.435 43 L N -1.082 120.096 121.223 -0.075 0.000 2.083 43 L HA -0.235 4.103 4.340 -0.003 0.000 0.209 43 L C 2.538 179.469 176.870 0.102 0.000 1.083 43 L CA 1.520 56.350 54.840 -0.017 0.000 0.752 43 L CB -0.985 41.052 42.059 -0.037 0.000 0.899 43 L HN 0.462 nan 8.230 nan 0.000 0.433 44 H N -0.367 118.725 119.070 0.036 0.000 2.353 44 H HA -0.118 4.435 4.556 -0.004 0.000 0.300 44 H C 2.395 177.759 175.328 0.059 0.000 1.090 44 H CA 0.734 56.826 56.048 0.073 0.000 1.327 44 H CB 0.084 29.919 29.762 0.122 0.000 1.383 44 H HN 0.392 nan 8.280 nan 0.000 0.508 45 A N 1.140 124.051 122.820 0.152 0.000 1.908 45 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 45 A C 2.375 180.001 177.584 0.069 0.000 1.181 45 A CA 1.383 53.473 52.037 0.088 0.000 0.627 45 A CB -0.667 18.351 19.000 0.031 0.000 0.818 45 A HN 0.312 nan 8.150 nan 0.000 0.445 46 I N -0.683 119.913 120.570 0.045 0.000 2.252 46 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 46 I C 2.583 178.690 176.117 -0.017 0.000 1.102 46 I CA 1.655 62.961 61.300 0.009 0.000 1.385 46 I CB -0.592 37.404 38.000 -0.007 0.000 1.064 46 I HN 0.245 nan 8.210 nan 0.000 0.414 47 T N -0.043 114.512 114.554 0.002 0.000 2.684 47 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 47 T C 1.579 176.255 174.700 -0.039 0.000 1.036 47 T CA 1.720 63.775 62.100 -0.075 0.000 1.148 47 T CB -0.301 68.605 68.868 0.064 0.000 0.863 47 T HN 0.278 nan 8.240 nan 0.000 0.436 48 D N 0.812 121.278 120.400 0.110 0.000 2.144 48 D HA 0.026 4.664 4.640 -0.003 0.000 0.199 48 D C 2.284 178.647 176.300 0.105 0.000 0.984 48 D CA 1.099 55.202 54.000 0.171 0.000 0.834 48 D CB -0.389 40.508 40.800 0.162 0.000 0.955 48 D HN 0.378 nan 8.370 nan 0.000 0.465 49 A N 0.152 123.001 122.820 0.049 0.000 1.902 49 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 49 A C 2.379 179.950 177.584 -0.023 0.000 1.181 49 A CA 0.900 52.949 52.037 0.020 0.000 0.623 49 A CB -0.662 18.346 19.000 0.012 0.000 0.818 49 A HN 0.244 nan 8.150 nan 0.000 0.443 50 L N -2.120 119.053 121.223 -0.083 0.000 2.027 50 L HA -0.113 4.225 4.340 -0.003 0.000 0.206 50 L C 2.428 179.221 176.870 -0.128 0.000 1.074 50 L CA 1.072 55.820 54.840 -0.155 0.000 0.745 50 L CB -0.555 41.352 42.059 -0.254 0.000 0.898 50 L HN 0.326 nan 8.230 nan 0.000 0.433 51 F N 0.437 120.331 119.950 -0.093 0.000 2.161 51 F HA -0.128 4.397 4.527 -0.004 0.000 0.300 51 F C 2.429 178.169 175.800 -0.100 0.000 1.089 51 F CA 1.221 59.147 58.000 -0.124 0.000 1.282 51 F CB -1.368 37.557 39.000 -0.125 0.000 1.010 51 F HN 0.019 nan 8.300 nan 0.000 0.485 52 G N -0.799 108.070 108.800 0.115 0.000 2.402 52 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.216 52 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.216 52 G C 1.911 176.790 174.900 -0.034 0.000 1.162 52 G CA 0.718 45.844 45.100 0.044 0.000 0.777 52 G HN 0.439 nan 8.290 nan 0.000 0.539 53 A N 0.948 123.717 122.820 -0.085 0.000 1.972 53 A HA 0.340 4.658 4.320 -0.003 0.000 0.219 53 A C 2.562 179.917 177.584 -0.382 0.000 1.169 53 A CA 2.017 53.949 52.037 -0.175 0.000 0.635 53 A CB -0.437 18.464 19.000 -0.166 0.000 0.810 53 A HN 0.766 nan 8.150 nan 0.000 0.446 54 A N -1.707 120.856 122.820 -0.428 0.000 2.251 54 A HA 0.512 4.830 4.320 -0.003 0.000 0.209 54 A C 1.361 178.831 177.584 -0.190 0.000 1.187 54 A CA 1.047 52.679 52.037 -0.675 0.000 0.823 54 A CB -0.891 17.886 19.000 -0.373 0.000 0.846 54 A HN 1.996 nan 8.150 nan 0.000 0.486 55 A N -1.120 121.647 122.820 -0.087 0.000 2.687 55 A HA -0.149 4.170 4.320 -0.003 0.000 0.299 55 A C 0.525 178.136 177.584 0.045 0.000 1.497 55 A CA 1.165 53.205 52.037 0.005 0.000 0.751 55 A CB -2.259 16.758 19.000 0.029 0.000 1.048 55 A HN 0.670 nan 8.150 nan 0.000 0.464 56 L N -1.006 120.257 121.223 0.067 0.000 2.965 56 L HA 0.489 4.827 4.340 -0.003 0.000 0.254 56 L C 1.563 178.447 176.870 0.024 0.000 1.220 56 L CA 0.404 55.298 54.840 0.089 0.000 1.023 56 L CB -0.229 41.931 42.059 0.169 0.000 1.355 56 L HN 1.489 nan 8.230 nan 0.000 0.545 57 G N 1.652 110.448 108.800 -0.006 0.000 2.554 57 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.253 57 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.253 57 G C -0.771 174.108 174.900 -0.036 0.000 1.172 57 G CA 0.136 45.204 45.100 -0.053 0.000 0.950 57 G HN 0.480 nan 8.290 nan 0.000 0.557 58 D N -1.687 118.657 120.400 -0.095 0.000 2.664 58 D HA 0.594 5.232 4.640 -0.003 0.000 0.292 58 D C 1.225 177.489 176.300 -0.060 0.000 1.214 58 D CA -0.132 53.865 54.000 -0.004 0.000 0.932 58 D CB 0.548 41.366 40.800 0.030 0.000 1.420 58 D HN 0.897 nan 8.370 nan 0.000 0.471 59 I N -0.004 120.644 120.570 0.130 0.000 2.361 59 I HA -0.058 4.110 4.170 -0.003 0.000 0.251 59 I C 1.811 177.943 176.117 0.025 0.000 1.133 59 I CA 1.858 63.282 61.300 0.206 0.000 1.413 59 I CB -0.218 37.934 38.000 0.254 0.000 1.073 59 I HN 0.617 nan 8.210 nan 0.000 0.424 60 G N 0.200 108.968 108.800 -0.053 0.000 2.448 60 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 60 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 60 G C 1.740 176.552 174.900 -0.147 0.000 1.135 60 G CA 0.426 45.463 45.100 -0.104 0.000 0.784 60 G HN 0.354 nan 8.290 nan 0.000 0.543 61 R N -0.420 119.955 120.500 -0.209 0.000 2.081 61 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 61 R C 2.127 178.118 176.300 -0.515 0.000 1.131 61 R CA 1.328 57.224 56.100 -0.340 0.000 0.960 61 R CB -0.347 29.714 30.300 -0.399 0.000 0.856 61 R HN 0.425 nan 8.270 nan 0.000 0.436 62 H N -1.623 117.095 119.070 -0.587 0.000 2.465 62 H HA 0.030 4.584 4.556 -0.003 0.000 0.289 62 H C -0.014 174.883 175.328 -0.717 0.000 1.022 62 H CA 0.826 56.364 56.048 -0.849 0.000 1.340 62 H CB 0.399 29.287 29.762 -1.457 0.000 1.437 62 H HN 0.138 nan 8.280 nan 0.000 0.539 63 F N 1.964 121.933 119.950 0.032 0.000 2.622 63 F HA 0.145 4.670 4.527 -0.003 0.000 0.338 63 F C 0.736 176.511 175.800 -0.042 0.000 1.334 63 F CA -0.881 57.130 58.000 0.019 0.000 1.179 63 F CB 0.635 39.662 39.000 0.044 0.000 1.471 63 F HN -0.049 nan 8.300 nan 0.000 0.576 74 D N 1.769 122.148 120.400 -0.034 0.000 2.339 74 D HA 0.359 4.997 4.640 -0.003 0.000 0.256 74 D C 1.071 177.343 176.300 -0.047 0.000 1.214 74 D CA 0.714 54.692 54.000 -0.037 0.000 0.877 74 D CB 1.009 41.786 40.800 -0.040 0.000 1.111 74 D HN 0.291 nan 8.370 nan 0.000 0.478 75 S N 3.647 119.336 115.700 -0.017 0.000 2.474 75 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 75 S C 1.786 176.367 174.600 -0.032 0.000 0.997 75 S CA 0.469 58.678 58.200 0.014 0.000 0.949 75 S CB 0.098 63.330 63.200 0.054 0.000 0.766 75 S HN 0.528 nan 8.310 nan 0.000 0.517 76 R N 1.280 121.752 120.500 -0.045 0.000 2.092 76 R HA 0.054 4.392 4.340 -0.003 0.000 0.231 76 R C 2.591 178.854 176.300 -0.062 0.000 1.119 76 R CA 1.178 57.250 56.100 -0.047 0.000 0.970 76 R CB -0.461 29.816 30.300 -0.038 0.000 0.864 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 1.486 124.260 122.820 -0.076 0.000 1.933 77 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 77 A C 2.190 179.677 177.584 -0.162 0.000 1.175 77 A CA 1.107 53.090 52.037 -0.091 0.000 0.628 77 A CB -0.495 18.455 19.000 -0.084 0.000 0.814 77 A HN 0.155 nan 8.150 nan 0.000 0.444 78 L N -1.190 119.875 121.223 -0.263 0.000 2.056 78 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 78 L C 2.570 179.308 176.870 -0.221 0.000 1.078 78 L CA 1.185 55.707 54.840 -0.530 0.000 0.749 78 L CB -0.601 41.096 42.059 -0.603 0.000 0.901 78 L HN 0.459 nan 8.230 nan 0.000 0.433 79 L N 0.084 121.246 121.223 -0.101 0.000 2.046 79 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 79 L C 2.737 179.577 176.870 -0.050 0.000 1.077 79 L CA 1.690 56.495 54.840 -0.057 0.000 0.747 79 L CB -0.516 41.518 42.059 -0.042 0.000 0.896 79 L HN 0.083 nan 8.230 nan 0.000 0.432 80 R N -0.698 119.778 120.500 -0.039 0.000 2.096 80 R HA -0.194 4.144 4.340 -0.003 0.000 0.235 80 R C 2.193 178.507 176.300 0.024 0.000 1.127 80 R CA 1.407 57.498 56.100 -0.014 0.000 0.968 80 R CB -0.302 29.990 30.300 -0.013 0.000 0.861 80 R HN 0.385 nan 8.270 nan 0.000 0.440 81 E N 0.676 120.912 120.200 0.060 0.000 2.106 81 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 81 E C 1.932 178.679 176.600 0.244 0.000 0.984 81 E CA 1.133 57.645 56.400 0.186 0.000 0.806 81 E CB -0.459 29.410 29.700 0.282 0.000 0.750 81 E HN 0.301 nan 8.360 nan 0.000 0.458 82 C N 0.316 119.743 119.300 0.213 0.000 2.413 82 C HA -0.068 4.390 4.460 -0.003 0.000 0.276 82 C C 2.780 177.662 174.990 -0.181 0.000 1.236 82 C CA 1.796 60.717 59.018 -0.161 0.000 1.735 82 C CB -1.404 26.014 27.740 -0.537 0.000 2.031 82 C HN 0.544 nan 8.230 nan 0.000 0.474 83 A N -0.506 122.251 122.820 -0.105 0.000 1.933 83 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 83 A C 2.468 180.053 177.584 0.003 0.000 1.175 83 A CA 2.290 54.290 52.037 -0.062 0.000 0.628 83 A CB -1.253 17.724 19.000 -0.039 0.000 0.814 83 A HN 0.712 nan 8.150 nan 0.000 0.444 84 S N -0.660 115.061 115.700 0.035 0.000 2.368 84 S HA -0.166 4.302 4.470 -0.003 0.000 0.225 84 S C 2.181 176.833 174.600 0.086 0.000 1.030 84 S CA 1.407 59.644 58.200 0.062 0.000 0.999 84 S CB -0.306 62.940 63.200 0.076 0.000 0.844 84 S HN 0.640 nan 8.310 nan 0.000 0.459 85 R N 0.074 120.641 120.500 0.112 0.000 2.092 85 R HA 0.020 4.359 4.340 -0.003 0.000 0.231 85 R C 2.259 178.651 176.300 0.154 0.000 1.119 85 R CA 1.373 57.563 56.100 0.151 0.000 0.970 85 R CB -0.557 29.873 30.300 0.216 0.000 0.864 85 R HN 0.312 nan 8.270 nan 0.000 0.440 86 V N 1.131 121.114 119.914 0.114 0.000 2.343 86 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 86 V C 2.432 178.656 176.094 0.218 0.000 1.051 86 V CA 1.984 64.377 62.300 0.156 0.000 1.036 86 V CB -0.601 31.238 31.823 0.027 0.000 0.654 86 V HN 0.395 nan 8.190 nan 0.000 0.451 87 A N -0.693 122.202 122.820 0.126 0.000 1.898 87 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 87 A C 2.151 179.779 177.584 0.074 0.000 1.181 87 A CA 1.975 54.068 52.037 0.094 0.000 0.620 87 A CB -0.530 18.504 19.000 0.057 0.000 0.819 87 A HN 0.507 nan 8.150 nan 0.000 0.442 88 Q N -0.257 119.592 119.800 0.083 0.000 2.226 88 Q HA 0.029 4.367 4.340 -0.003 0.000 0.204 88 Q C 1.826 177.861 176.000 0.058 0.000 0.975 88 Q CA 1.585 57.425 55.803 0.062 0.000 0.866 88 Q CB -0.528 28.254 28.738 0.073 0.000 0.915 88 Q HN 0.590 nan 8.270 nan 0.000 0.440 89 A N -1.344 121.546 122.820 0.116 0.000 2.206 89 A HA 0.356 4.674 4.320 -0.003 0.000 0.211 89 A C 1.457 178.983 177.584 -0.097 0.000 1.158 89 A CA 0.918 53.028 52.037 0.122 0.000 0.761 89 A CB -0.409 18.798 19.000 0.345 0.000 0.801 89 A HN 0.578 nan 8.150 nan 0.000 0.473 90 G N -2.522 106.199 108.800 -0.132 0.000 2.163 90 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.213 90 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.213 90 G C -0.133 174.501 174.900 -0.443 0.000 0.991 90 G CA -0.101 44.809 45.100 -0.316 0.000 0.653 90 G HN 0.301 nan 8.290 nan 0.000 0.518 91 F N 1.266 121.212 119.950 -0.006 0.000 2.422 91 F HA 0.767 5.293 4.527 -0.003 0.000 0.333 91 F C 0.654 176.445 175.800 -0.015 0.000 1.095 91 F CA -0.349 57.642 58.000 -0.014 0.000 1.038 91 F CB 1.938 40.937 39.000 -0.001 0.000 1.156 91 F HN 0.280 nan 8.300 nan 0.000 0.483 92 A N 3.705 126.621 122.820 0.159 0.000 2.317 92 A HA 0.724 5.042 4.320 -0.003 0.000 0.327 92 A C -0.494 177.157 177.584 0.111 0.000 1.178 92 A CA -0.672 51.422 52.037 0.096 0.000 0.817 92 A CB 0.322 19.347 19.000 0.043 0.000 1.189 92 A HN 0.737 nan 8.150 nan 0.000 0.489 93 I N 2.919 123.536 120.570 0.078 0.000 2.441 93 I HA 0.190 4.358 4.170 -0.003 0.000 0.287 93 I C 1.175 177.334 176.117 0.071 0.000 1.049 93 I CA -0.496 60.842 61.300 0.063 0.000 1.381 93 I CB 0.898 38.915 38.000 0.028 0.000 1.409 93 I HN 0.750 nan 8.210 nan 0.000 0.523 94 R N 4.236 124.793 120.500 0.094 0.000 2.103 94 R HA 0.195 4.533 4.340 -0.003 0.000 0.212 94 R C 0.202 176.540 176.300 0.064 0.000 1.107 94 R CA 0.620 56.783 56.100 0.105 0.000 1.025 94 R CB -0.231 30.181 30.300 0.187 0.000 0.929 94 R HN 0.852 nan 8.270 nan 0.000 0.456 95 N N -0.994 117.735 118.700 0.048 0.000 2.961 95 N HA 0.128 4.866 4.740 -0.003 0.000 0.245 95 N C -1.520 173.999 175.510 0.014 0.000 1.404 95 N CA -0.494 52.571 53.050 0.025 0.000 0.880 95 N CB 1.884 40.381 38.487 0.017 0.000 1.461 95 N HN -0.229 nan 8.380 nan 0.000 0.510 96 V N 0.430 120.347 119.914 0.005 0.000 2.709 96 V HA 0.469 4.587 4.120 -0.003 0.000 0.308 96 V C -1.066 175.028 176.094 -0.000 0.000 1.062 96 V CA -0.457 61.843 62.300 -0.000 0.000 0.901 96 V CB 1.731 33.550 31.823 -0.006 0.000 1.003 96 V HN 0.898 nan 8.190 nan 0.000 0.425 97 D N 2.053 122.454 120.400 0.000 0.000 2.490 97 D HA 0.857 5.495 4.640 -0.003 0.000 0.232 97 D C -0.776 175.526 176.300 0.003 0.000 1.053 97 D CA -0.012 53.989 54.000 0.001 0.000 0.914 97 D CB 2.542 43.342 40.800 0.000 0.000 1.431 97 D HN 0.781 nan 8.370 nan 0.000 0.483 98 S N -0.012 115.689 115.700 0.003 0.000 2.587 98 S HA 0.752 5.220 4.470 -0.003 0.000 0.269 98 S C -1.348 173.255 174.600 0.004 0.000 1.154 98 S CA -0.821 57.383 58.200 0.005 0.000 0.824 98 S CB 1.647 64.847 63.200 0.001 0.000 1.118 98 S HN 0.316 nan 8.310 nan 0.000 0.462 99 T N 1.435 115.992 114.554 0.006 0.000 2.916 99 T HA 0.591 4.939 4.350 -0.003 0.000 0.298 99 T C -0.887 173.811 174.700 -0.003 0.000 1.031 99 T CA -0.479 61.623 62.100 0.003 0.000 0.993 99 T CB 0.896 69.771 68.868 0.011 0.000 1.045 99 T HN 0.646 nan 8.240 nan 0.000 0.454 100 I N 3.113 123.677 120.570 -0.010 0.000 2.377 100 I HA 0.499 4.667 4.170 -0.003 0.000 0.293 100 I C -0.484 175.623 176.117 -0.016 0.000 0.987 100 I CA -0.834 60.454 61.300 -0.019 0.000 1.185 100 I CB 1.496 39.479 38.000 -0.027 0.000 1.341 100 I HN 0.457 nan 8.210 nan 0.000 0.455 101 I N 6.038 126.599 120.570 -0.014 0.000 2.354 101 I HA 0.650 4.818 4.170 -0.003 0.000 0.286 101 I C -0.132 175.974 176.117 -0.018 0.000 1.007 101 I CA -0.276 61.016 61.300 -0.014 0.000 1.167 101 I CB 1.404 39.400 38.000 -0.007 0.000 1.320 101 I HN 0.636 nan 8.210 nan 0.000 0.458 102 A N 5.369 128.173 122.820 -0.027 0.000 2.459 102 A HA 0.318 4.637 4.320 -0.003 0.000 0.296 102 A C 0.367 177.932 177.584 -0.033 0.000 1.039 102 A CA -0.492 51.524 52.037 -0.034 0.000 0.698 102 A CB 2.013 20.973 19.000 -0.066 0.000 1.261 102 A HN 0.666 nan 8.150 nan 0.000 0.405 103 Q N 0.942 120.731 119.800 -0.018 0.000 2.170 103 Q HA 0.077 4.415 4.340 -0.003 0.000 0.203 103 Q C 0.485 176.477 176.000 -0.014 0.000 0.976 103 Q CA 1.911 57.710 55.803 -0.006 0.000 0.858 103 Q CB 0.103 28.852 28.738 0.017 0.000 0.907 103 Q HN 1.493 nan 8.270 nan 0.000 0.433 104 A N 0.253 123.044 122.820 -0.048 0.000 2.586 104 A HA 0.577 4.895 4.320 -0.003 0.000 0.291 104 A C -2.747 174.629 177.584 -0.348 0.000 1.062 104 A CA -1.047 50.930 52.037 -0.101 0.000 0.666 104 A CB 0.962 19.980 19.000 0.031 0.000 1.281 104 A HN 0.086 nan 8.150 nan 0.000 0.421 105 P HA 0.504 nan 4.420 nan 0.000 0.289 105 P C -0.084 177.141 177.300 -0.125 0.000 1.299 105 P CA -0.120 62.798 63.100 -0.303 0.000 0.766 105 P CB 0.289 31.763 31.700 -0.376 0.000 1.226 106 K N 0.612 120.994 120.400 -0.029 0.000 2.416 106 K HA 0.139 4.457 4.320 -0.003 0.000 0.283 106 K C 0.920 177.550 176.600 0.049 0.000 1.037 106 K CA 0.198 56.486 56.287 0.002 0.000 0.995 106 K CB -1.224 31.282 32.500 0.010 0.000 0.938 106 K HN 0.456 nan 8.250 nan 0.000 0.475 107 L N 1.578 122.822 121.223 0.035 0.000 2.463 107 L HA 0.102 4.441 4.340 -0.003 0.000 0.219 107 L C 2.963 179.872 176.870 0.066 0.000 1.088 107 L CA 0.797 55.693 54.840 0.094 0.000 0.849 107 L CB -0.044 42.029 42.059 0.023 0.000 1.012 107 L HN 0.839 nan 8.230 nan 0.000 0.468 108 A N 1.606 124.425 122.820 -0.001 0.000 1.903 108 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 108 A C -0.152 177.376 177.584 -0.094 0.000 1.191 108 A CA 2.001 54.016 52.037 -0.037 0.000 0.638 108 A CB -1.880 17.096 19.000 -0.039 0.000 0.823 108 A HN 0.283 nan 8.150 nan 0.000 0.451 109 P HA -0.088 nan 4.420 nan 0.000 0.228 109 P C 0.646 177.681 177.300 -0.441 0.000 1.151 109 P CA 1.134 64.021 63.100 -0.354 0.000 0.770 109 P CB -0.086 31.308 31.700 -0.510 0.000 0.786 110 H N -2.442 116.613 119.070 -0.025 0.000 2.874 110 H HA 0.219 4.773 4.556 -0.003 0.000 0.264 110 H C 1.824 177.136 175.328 -0.026 0.000 1.007 110 H CA -0.142 55.890 56.048 -0.026 0.000 1.207 110 H CB 0.280 30.022 29.762 -0.034 0.000 1.487 110 H HN 0.065 nan 8.280 nan 0.000 0.505 111 I N 1.383 121.984 120.570 0.051 0.000 2.226 111 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 111 I C 1.697 177.822 176.117 0.014 0.000 1.100 111 I CA 1.255 62.572 61.300 0.028 0.000 1.374 111 I CB -0.461 37.543 38.000 0.006 0.000 1.057 111 I HN 0.089 nan 8.210 nan 0.000 0.413 112 D N 0.992 121.394 120.400 0.003 0.000 2.144 112 D HA -0.108 4.530 4.640 -0.003 0.000 0.199 112 D C 2.255 178.559 176.300 0.006 0.000 0.984 112 D CA 1.466 55.466 54.000 -0.001 0.000 0.834 112 D CB 0.003 40.797 40.800 -0.010 0.000 0.955 112 D HN 0.296 nan 8.370 nan 0.000 0.465 113 A N 0.388 123.219 122.820 0.018 0.000 1.933 113 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 113 A C 2.251 179.844 177.584 0.015 0.000 1.175 113 A CA 1.256 53.307 52.037 0.022 0.000 0.628 113 A CB -0.493 18.534 19.000 0.044 0.000 0.814 113 A HN 0.167 nan 8.150 nan 0.000 0.444 114 M N -1.393 118.218 119.600 0.018 0.000 2.086 114 M HA -0.150 4.328 4.480 -0.003 0.000 0.261 114 M C 2.390 178.688 176.300 -0.003 0.000 1.067 114 M CA 1.998 57.300 55.300 0.002 0.000 1.116 114 M CB -0.344 32.257 32.600 0.001 0.000 1.348 114 M HN 0.491 nan 8.290 nan 0.000 0.407 115 R N 0.696 121.196 120.500 -0.001 0.000 2.091 115 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 115 R C 2.163 178.461 176.300 -0.004 0.000 1.136 115 R CA 1.828 57.926 56.100 -0.003 0.000 0.959 115 R CB -0.319 29.980 30.300 -0.002 0.000 0.856 115 R HN 0.365 nan 8.270 nan 0.000 0.437 116 A N 0.954 123.773 122.820 -0.002 0.000 1.933 116 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 116 A C 1.777 179.358 177.584 -0.005 0.000 1.175 116 A CA 1.678 53.713 52.037 -0.002 0.000 0.628 116 A CB -0.576 18.423 19.000 -0.000 0.000 0.814 116 A HN 0.421 nan 8.150 nan 0.000 0.444 117 N N 0.100 118.796 118.700 -0.007 0.000 2.142 117 N HA -0.080 4.658 4.740 -0.003 0.000 0.186 117 N C 1.612 177.113 175.510 -0.014 0.000 1.023 117 N CA 1.525 54.569 53.050 -0.011 0.000 0.852 117 N CB -0.441 38.037 38.487 -0.015 0.000 0.998 117 N HN 0.566 nan 8.380 nan 0.000 0.424 118 I N 1.005 121.567 120.570 -0.014 0.000 2.202 118 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 118 I C 2.302 178.411 176.117 -0.013 0.000 1.091 118 I CA 0.954 62.244 61.300 -0.016 0.000 1.368 118 I CB -0.301 37.690 38.000 -0.016 0.000 1.058 118 I HN 0.044 nan 8.210 nan 0.000 0.410 119 A N 0.812 123.627 122.820 -0.009 0.000 1.883 119 A HA -0.237 4.082 4.320 -0.003 0.000 0.217 119 A C 2.545 180.126 177.584 -0.005 0.000 1.186 119 A CA 2.118 54.152 52.037 -0.005 0.000 0.624 119 A CB -0.992 18.007 19.000 -0.003 0.000 0.822 119 A HN 0.440 nan 8.150 nan 0.000 0.444 120 A N -0.152 122.664 122.820 -0.006 0.000 1.883 120 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 120 A C 1.776 179.355 177.584 -0.008 0.000 1.186 120 A CA 1.972 54.006 52.037 -0.006 0.000 0.624 120 A CB -0.619 18.378 19.000 -0.006 0.000 0.822 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 D N -0.289 120.103 120.400 -0.012 0.000 2.219 121 D HA -0.029 4.609 4.640 -0.003 0.000 0.205 121 D C 1.562 177.852 176.300 -0.016 0.000 0.970 121 D CA 0.836 54.827 54.000 -0.016 0.000 0.851 121 D CB -0.126 40.660 40.800 -0.023 0.000 0.943 121 D HN 0.466 nan 8.370 nan 0.000 0.488 122 L N -0.054 121.160 121.223 -0.015 0.000 2.607 122 L HA 0.083 4.421 4.340 -0.003 0.000 0.228 122 L C 0.108 176.976 176.870 -0.003 0.000 1.123 122 L CA -0.149 54.683 54.840 -0.014 0.000 0.890 122 L CB 0.026 42.075 42.059 -0.017 0.000 1.103 122 L HN -0.116 nan 8.230 nan 0.000 0.468 123 D N 1.344 121.743 120.400 -0.001 0.000 2.689 123 D HA -0.206 4.432 4.640 -0.003 0.000 0.237 123 D C -0.556 175.747 176.300 0.006 0.000 1.148 123 D CA 0.735 54.736 54.000 0.003 0.000 0.656 123 D CB -0.903 39.900 40.800 0.006 0.000 1.050 123 D HN 0.184 nan 8.370 nan 0.000 0.426 124 L N 0.118 121.344 121.223 0.004 0.000 2.333 124 L HA 0.661 4.999 4.340 -0.003 0.000 0.269 124 L C -1.629 175.244 176.870 0.006 0.000 1.010 124 L CA -1.982 52.862 54.840 0.008 0.000 0.818 124 L CB 1.730 43.793 42.059 0.007 0.000 1.306 124 L HN -0.058 nan 8.230 nan 0.000 0.430 125 P HA 0.103 nan 4.420 nan 0.000 0.272 125 P C 0.776 178.079 177.300 0.005 0.000 1.230 125 P CA -0.344 62.760 63.100 0.006 0.000 0.788 125 P CB 0.994 32.699 31.700 0.008 0.000 0.949 126 L N 1.186 122.411 121.223 0.003 0.000 2.129 126 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 126 L C 1.700 178.571 176.870 0.002 0.000 1.087 126 L CA 2.262 57.103 54.840 0.001 0.000 0.757 126 L CB -1.028 41.031 42.059 -0.000 0.000 0.896 126 L HN 0.481 nan 8.230 nan 0.000 0.434 127 D N -1.162 119.240 120.400 0.003 0.000 2.363 127 D HA -0.128 4.510 4.640 -0.003 0.000 0.226 127 D C 1.718 178.021 176.300 0.005 0.000 1.020 127 D CA 0.453 54.455 54.000 0.003 0.000 0.892 127 D CB -0.020 40.782 40.800 0.004 0.000 0.900 127 D HN 0.203 nan 8.370 nan 0.000 0.531 128 R N -0.120 120.384 120.500 0.007 0.000 2.472 128 R HA 0.288 4.626 4.340 -0.003 0.000 0.279 128 R C -0.780 175.523 176.300 0.006 0.000 0.953 128 R CA -0.145 55.960 56.100 0.010 0.000 1.088 128 R CB 1.317 31.626 30.300 0.016 0.000 1.197 128 R HN 0.092 nan 8.270 nan 0.000 0.536 129 V N 0.849 120.765 119.914 0.002 0.000 2.588 129 V HA 0.335 4.453 4.120 -0.003 0.000 0.304 129 V C -0.948 175.145 176.094 -0.002 0.000 1.042 129 V CA -1.065 61.235 62.300 -0.000 0.000 0.877 129 V CB 2.029 33.850 31.823 -0.002 0.000 0.996 129 V HN 0.108 nan 8.190 nan 0.000 0.425 130 N N 2.404 121.103 118.700 -0.003 0.000 2.260 130 N HA 0.760 5.498 4.740 -0.003 0.000 0.293 130 N C -1.700 173.808 175.510 -0.004 0.000 1.058 130 N CA -0.334 52.714 53.050 -0.003 0.000 0.824 130 N CB 2.341 40.827 38.487 -0.003 0.000 1.551 130 N HN 0.400 nan 8.380 nan 0.000 0.475 131 V N 2.750 122.661 119.914 -0.004 0.000 2.577 131 V HA 0.500 4.618 4.120 -0.003 0.000 0.303 131 V C -0.589 175.503 176.094 -0.004 0.000 1.042 131 V CA -0.731 61.567 62.300 -0.005 0.000 0.872 131 V CB 1.623 33.443 31.823 -0.005 0.000 0.998 131 V HN 0.599 nan 8.190 nan 0.000 0.423 132 K N 2.795 123.192 120.400 -0.004 0.000 2.267 132 K HA 0.924 5.242 4.320 -0.003 0.000 0.246 132 K C -0.590 176.007 176.600 -0.006 0.000 0.954 132 K CA -0.655 55.629 56.287 -0.005 0.000 0.824 132 K CB 2.727 35.225 32.500 -0.003 0.000 1.167 132 K HN 0.775 nan 8.250 nan 0.000 0.431 133 A N 2.083 124.898 122.820 -0.008 0.000 2.374 133 A HA 0.684 5.003 4.320 -0.003 0.000 0.317 133 A C -1.135 176.442 177.584 -0.011 0.000 1.094 133 A CA -0.765 51.266 52.037 -0.011 0.000 0.765 133 A CB 1.131 20.124 19.000 -0.011 0.000 1.268 133 A HN 0.474 nan 8.150 nan 0.000 0.438 134 K N 0.958 121.350 120.400 -0.013 0.000 2.469 134 K HA 0.557 4.876 4.320 -0.003 0.000 0.254 134 K C -0.135 176.455 176.600 -0.017 0.000 0.939 134 K CA -0.356 55.924 56.287 -0.013 0.000 0.812 134 K CB 2.015 34.509 32.500 -0.010 0.000 1.301 134 K HN 0.962 nan 8.250 nan 0.000 0.433 135 T N -1.645 112.899 114.554 -0.017 0.000 2.824 135 T HA 0.219 4.567 4.350 -0.003 0.000 0.277 135 T C 0.675 175.360 174.700 -0.024 0.000 0.975 135 T CA -0.319 61.769 62.100 -0.020 0.000 0.966 135 T CB 0.671 69.530 68.868 -0.016 0.000 1.054 135 T HN 0.410 nan 8.240 nan 0.000 0.533 136 N N 0.302 118.983 118.700 -0.032 0.000 2.279 136 N HA 0.102 4.840 4.740 -0.003 0.000 0.226 136 N C -0.324 175.163 175.510 -0.038 0.000 1.126 136 N CA -0.111 52.912 53.050 -0.044 0.000 0.846 136 N CB -0.462 37.979 38.487 -0.076 0.000 1.050 136 N HN 0.614 nan 8.380 nan 0.000 0.502 137 E N 0.765 120.950 120.200 -0.025 0.000 2.328 137 E HA -0.296 4.052 4.350 -0.003 0.000 0.233 137 E C -0.314 176.274 176.600 -0.019 0.000 1.219 137 E CA 0.696 57.085 56.400 -0.019 0.000 0.717 137 E CB -1.305 28.384 29.700 -0.018 0.000 1.210 137 E HN 0.598 nan 8.360 nan 0.000 0.381 138 K N -2.455 117.934 120.400 -0.019 0.000 3.472 138 K HA -0.223 4.095 4.320 -0.003 0.000 0.315 138 K C 0.388 176.974 176.600 -0.024 0.000 1.320 138 K CA 1.258 57.536 56.287 -0.015 0.000 0.962 138 K CB -1.344 31.152 32.500 -0.006 0.000 1.251 138 K HN 0.250 nan 8.250 nan 0.000 0.443 139 L N 0.858 122.057 121.223 -0.041 0.000 2.325 139 L HA 0.509 4.847 4.340 -0.003 0.000 0.279 139 L C 1.359 178.172 176.870 -0.094 0.000 1.054 139 L CA 0.538 55.346 54.840 -0.053 0.000 0.804 139 L CB 1.359 43.385 42.059 -0.054 0.000 1.200 139 L HN 0.369 nan 8.230 nan 0.000 0.436 140 G N 1.703 110.458 108.800 -0.076 0.000 2.697 140 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.240 140 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.240 140 G C 0.185 175.026 174.900 -0.099 0.000 1.346 140 G CA 0.617 45.650 45.100 -0.112 0.000 0.887 140 G HN 0.881 nan 8.290 nan 0.000 0.569 141 Y N -1.336 118.980 120.300 0.027 0.000 2.333 141 Y HA 0.245 4.794 4.550 -0.003 0.000 0.290 141 Y C 2.708 178.626 175.900 0.031 0.000 1.144 141 Y CA 1.526 59.643 58.100 0.029 0.000 1.228 141 Y CB -0.491 37.988 38.460 0.032 0.000 0.985 141 Y HN 0.357 nan 8.280 nan 0.000 0.542 142 L N 0.781 121.810 121.223 -0.322 0.000 2.056 142 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 142 L C 2.805 179.647 176.870 -0.047 0.000 1.078 142 L CA 1.211 55.982 54.840 -0.116 0.000 0.749 142 L CB -1.020 40.915 42.059 -0.206 0.000 0.901 142 L HN 0.492 nan 8.230 nan 0.000 0.433 143 G N -0.300 108.454 108.800 -0.077 0.000 2.448 143 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.219 143 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.219 143 G C 1.661 176.566 174.900 0.007 0.000 1.127 143 G CA 0.212 45.293 45.100 -0.031 0.000 0.766 143 G HN 0.298 nan 8.290 nan 0.000 0.552 144 R N -0.100 120.417 120.500 0.029 0.000 2.310 144 R HA 0.211 4.549 4.340 -0.003 0.000 0.202 144 R C 1.607 177.951 176.300 0.072 0.000 0.933 144 R CA 0.389 56.521 56.100 0.054 0.000 1.054 144 R CB 0.156 30.497 30.300 0.069 0.000 0.985 144 R HN 0.319 nan 8.270 nan 0.000 0.489 145 G N 1.764 110.610 108.800 0.077 0.000 2.198 145 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.260 145 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.260 145 G C 0.435 175.405 174.900 0.117 0.000 1.025 145 G CA 0.499 45.657 45.100 0.095 0.000 0.769 145 G HN 0.461 nan 8.290 nan 0.000 0.507 146 E N -0.669 119.616 120.200 0.142 0.000 2.299 146 E HA 0.350 4.698 4.350 -0.003 0.000 0.193 146 E C 1.530 178.214 176.600 0.139 0.000 0.998 146 E CA 0.618 57.101 56.400 0.138 0.000 0.851 146 E CB 0.340 30.137 29.700 0.161 0.000 0.795 146 E HN 0.772 nan 8.360 nan 0.000 0.492 147 G N 0.144 109.052 108.800 0.180 0.000 2.600 147 G HA2 0.577 4.535 3.960 -0.003 0.000 0.293 147 G HA3 0.577 4.535 3.960 -0.003 0.000 0.293 147 G C -1.595 173.387 174.900 0.137 0.000 1.408 147 G CA -0.836 44.357 45.100 0.156 0.000 0.782 147 G HN -0.026 nan 8.290 nan 0.000 0.482 148 I N 0.288 120.920 120.570 0.103 0.000 2.582 148 I HA 0.440 4.608 4.170 -0.003 0.000 0.292 148 I C -0.409 175.730 176.117 0.036 0.000 1.066 148 I CA -0.652 60.680 61.300 0.054 0.000 1.053 148 I CB 2.520 40.527 38.000 0.012 0.000 1.241 148 I HN 0.634 nan 8.210 nan 0.000 0.421 149 E N 4.476 124.682 120.200 0.011 0.000 2.221 149 E HA 0.821 5.169 4.350 -0.003 0.000 0.268 149 E C -1.500 175.059 176.600 -0.069 0.000 0.933 149 E CA -0.696 55.671 56.400 -0.055 0.000 0.809 149 E CB 2.230 31.937 29.700 0.011 0.000 1.190 149 E HN 0.709 nan 8.360 nan 0.000 0.406 150 A N 3.107 125.848 122.820 -0.131 0.000 2.435 150 A HA 0.505 4.823 4.320 -0.003 0.000 0.304 150 A C -1.256 176.298 177.584 -0.050 0.000 1.064 150 A CA -0.662 51.333 52.037 -0.069 0.000 0.727 150 A CB 1.761 20.727 19.000 -0.056 0.000 1.284 150 A HN 0.658 nan 8.150 nan 0.000 0.415 151 Q N -0.211 119.598 119.800 0.016 0.000 2.394 151 Q HA 0.744 5.082 4.340 -0.003 0.000 0.273 151 Q C -0.710 175.316 176.000 0.044 0.000 1.089 151 Q CA -0.779 55.064 55.803 0.067 0.000 0.812 151 Q CB 2.630 31.419 28.738 0.086 0.000 1.353 151 Q HN 1.106 nan 8.270 nan 0.000 0.438 152 A N 0.809 123.661 122.820 0.053 0.000 2.539 152 A HA 0.935 5.253 4.320 -0.003 0.000 0.296 152 A C -1.719 175.885 177.584 0.032 0.000 1.073 152 A CA -0.476 51.581 52.037 0.033 0.000 0.700 152 A CB 1.842 20.858 19.000 0.027 0.000 1.296 152 A HN 0.689 nan 8.150 nan 0.000 0.405 153 A N 0.120 122.951 122.820 0.018 0.000 2.414 153 A HA 0.942 5.261 4.320 -0.003 0.000 0.306 153 A C -0.364 177.223 177.584 0.004 0.000 1.054 153 A CA 0.056 52.101 52.037 0.013 0.000 0.724 153 A CB 1.433 20.439 19.000 0.010 0.000 1.267 153 A HN 2.519 nan 8.150 nan 0.000 0.418 154 A N 1.105 123.925 122.820 0.000 0.000 2.449 154 A HA 0.749 5.067 4.320 -0.003 0.000 0.302 154 A C -1.482 176.105 177.584 0.005 0.000 1.048 154 A CA -0.441 51.593 52.037 -0.003 0.000 0.708 154 A CB 1.368 20.356 19.000 -0.021 0.000 1.274 154 A HN 1.733 nan 8.150 nan 0.000 0.410 155 L N 2.992 124.230 121.223 0.025 0.000 2.313 155 L HA 0.800 5.138 4.340 -0.003 0.000 0.283 155 L C -0.318 176.615 176.870 0.104 0.000 1.013 155 L CA -0.355 54.525 54.840 0.067 0.000 0.816 155 L CB 1.762 43.860 42.059 0.066 0.000 1.236 155 L HN 1.002 nan 8.230 nan 0.000 0.419 156 V N 2.988 122.978 119.914 0.127 0.000 3.126 156 V HA 0.861 4.979 4.120 -0.003 0.000 0.314 156 V C -1.270 174.961 176.094 0.228 0.000 1.138 156 V CA -0.830 61.557 62.300 0.144 0.000 1.034 156 V CB 1.878 33.723 31.823 0.037 0.000 1.075 156 V HN 0.652 nan 8.190 nan 0.000 0.442 157 V N 1.421 121.443 119.914 0.180 0.000 2.686 157 V HA 0.584 4.702 4.120 -0.003 0.000 0.306 157 V C -0.242 175.907 176.094 0.092 0.000 1.065 157 V CA -0.763 61.529 62.300 -0.013 0.000 0.894 157 V CB 1.840 33.412 31.823 -0.418 0.000 1.004 157 V HN 1.100 nan 8.190 nan 0.000 0.424 158 R N 4.251 124.770 120.500 0.031 0.000 2.267 158 R HA 0.605 4.943 4.340 -0.003 0.000 0.319 158 R C 0.069 176.227 176.300 -0.237 0.000 1.067 158 R CA 1.342 57.282 56.100 -0.267 0.000 0.936 158 R CB 0.523 30.582 30.300 -0.400 0.000 1.006 158 R HN 1.356 nan 8.270 nan 0.000 0.452 159 E N 0.000 120.057 120.200 -0.238 0.000 2.725 159 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 159 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 159 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440