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 3gem_1_C DATA FIRST_RESID 5 DATA SEQUENCE SAPILITGAS QRVGLHCALR LLEHGHRVII SYRTEHASVT ELRQAGAVAL DATA SEQUENCE YGDFSCETGI XAFIDLLKTQ TSSLRAVVHN ASEWLAETPG EEADNFTRXF DATA SEQUENCE SVHXLAPYLI NLHCEPLLTA SEVADIVHIS DDVTRKGSSK HIAYCATKAG DATA SEQUENCE LESLTLSFAA RFAPLVKVNG IAPALXXXXX XXXAAYRANA LAKSALGIEP DATA SEQUENCE GAEVIYQSLR YLLDSTYVTG TTLTVNGGRH VK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.620 174.600 0.033 0.000 1.055 5 S CA 0.000 58.214 58.200 0.023 0.000 1.107 5 S CB 0.000 63.207 63.200 0.011 0.000 0.593 6 A N 3.537 126.380 122.820 0.039 0.000 2.363 6 A HA 0.742 5.061 4.320 -0.001 0.000 0.270 6 A C -2.361 175.255 177.584 0.052 0.000 1.121 6 A CA -1.456 50.601 52.037 0.033 0.000 0.800 6 A CB -0.000 19.012 19.000 0.020 0.000 1.052 6 A HN 0.412 nan 8.150 nan 0.000 0.493 7 P HA 0.293 nan 4.420 nan 0.000 0.274 7 P C -0.713 176.604 177.300 0.029 0.000 1.231 7 P CA -0.010 63.118 63.100 0.048 0.000 0.790 7 P CB 0.760 32.482 31.700 0.037 0.000 0.951 8 I N 2.324 122.905 120.570 0.018 0.000 2.331 8 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 8 I C 0.576 176.692 176.117 -0.001 0.000 0.998 8 I CA -0.956 60.330 61.300 -0.023 0.000 1.267 8 I CB 1.060 39.004 38.000 -0.094 0.000 1.386 8 I HN 0.203 nan 8.210 nan 0.000 0.476 9 L N 8.863 130.086 121.223 -0.001 0.000 2.276 9 L HA 0.461 4.801 4.340 -0.001 0.000 0.286 9 L C -0.647 176.226 176.870 0.006 0.000 1.061 9 L CA 0.140 55.001 54.840 0.035 0.000 0.807 9 L CB 0.491 42.588 42.059 0.063 0.000 1.177 9 L HN 0.313 nan 8.230 nan 0.000 0.429 10 I N 4.756 125.346 120.570 0.034 0.000 2.382 10 I HA 0.275 4.445 4.170 -0.001 0.000 0.286 10 I C 0.394 176.539 176.117 0.047 0.000 1.002 10 I CA -0.368 60.947 61.300 0.025 0.000 1.135 10 I CB 1.321 39.338 38.000 0.028 0.000 1.288 10 I HN 0.696 nan 8.210 nan 0.000 0.448 11 T N 0.814 115.399 114.554 0.052 0.000 2.904 11 T HA 0.503 4.852 4.350 -0.001 0.000 0.290 11 T C 1.053 175.767 174.700 0.023 0.000 1.018 11 T CA 0.133 62.264 62.100 0.053 0.000 1.075 11 T CB 1.489 70.489 68.868 0.219 0.000 0.986 11 T HN 1.112 nan 8.240 nan 0.000 0.523 12 G N 0.800 109.551 108.800 -0.080 0.000 2.273 12 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.280 12 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.280 12 G C 0.757 175.654 174.900 -0.005 0.000 1.047 12 G CA 0.044 45.105 45.100 -0.065 0.000 0.869 12 G HN 1.543 nan 8.290 nan 0.000 0.502 13 A N -0.543 122.284 122.820 0.012 0.000 2.235 13 A HA 0.480 4.800 4.320 -0.001 0.000 0.208 13 A C 2.330 179.927 177.584 0.022 0.000 1.172 13 A CA 1.772 53.827 52.037 0.030 0.000 0.786 13 A CB -0.162 18.862 19.000 0.041 0.000 0.804 13 A HN 0.777 nan 8.150 nan 0.000 0.479 14 S N 0.067 115.774 115.700 0.012 0.000 2.428 14 S HA -0.063 4.407 4.470 -0.001 0.000 0.230 14 S C 0.980 175.546 174.600 -0.058 0.000 1.014 14 S CA 0.402 58.584 58.200 -0.030 0.000 0.957 14 S CB -0.122 63.045 63.200 -0.054 0.000 0.784 14 S HN 0.775 nan 8.310 nan 0.000 0.499 15 Q N 0.807 120.592 119.800 -0.025 0.000 2.432 15 Q HA 0.126 4.466 4.340 -0.001 0.000 0.264 15 Q C 1.431 177.433 176.000 0.003 0.000 1.035 15 Q CA -0.110 55.684 55.803 -0.014 0.000 0.908 15 Q CB 0.438 29.187 28.738 0.019 0.000 1.280 15 Q HN 0.196 nan 8.270 nan 0.000 0.455 16 R N 1.332 121.833 120.500 0.002 0.000 2.083 16 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 16 R C 1.634 177.963 176.300 0.048 0.000 1.137 16 R CA 1.754 57.864 56.100 0.016 0.000 0.951 16 R CB -0.205 30.096 30.300 0.002 0.000 0.851 16 R HN 0.589 nan 8.270 nan 0.000 0.434 17 V N 0.069 120.015 119.914 0.053 0.000 2.307 17 V HA -0.138 3.981 4.120 -0.001 0.000 0.245 17 V C 2.431 178.590 176.094 0.108 0.000 1.045 17 V CA 2.068 64.419 62.300 0.085 0.000 1.024 17 V CB -0.848 31.022 31.823 0.078 0.000 0.651 17 V HN 0.667 nan 8.190 nan 0.000 0.449 18 G N -0.230 108.617 108.800 0.078 0.000 2.422 18 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 18 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 18 G C 1.574 176.506 174.900 0.053 0.000 1.146 18 G CA 1.124 46.264 45.100 0.067 0.000 0.769 18 G HN 0.417 nan 8.290 nan 0.000 0.547 19 L N 0.371 121.624 121.223 0.051 0.000 1.989 19 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 19 L C 2.497 179.384 176.870 0.029 0.000 1.071 19 L CA 2.694 57.556 54.840 0.036 0.000 0.749 19 L CB -1.110 40.973 42.059 0.040 0.000 0.890 19 L HN 0.410 nan 8.230 nan 0.000 0.431 20 H N -1.212 117.840 119.070 -0.029 0.000 2.319 20 H HA -0.191 4.365 4.556 -0.001 0.000 0.299 20 H C 2.327 177.589 175.328 -0.110 0.000 1.092 20 H CA 2.469 58.480 56.048 -0.062 0.000 1.302 20 H CB -0.554 29.189 29.762 -0.032 0.000 1.373 20 H HN 0.494 nan 8.280 nan 0.000 0.497 21 C N 0.478 119.767 119.300 -0.020 0.000 2.413 21 C HA -0.064 4.395 4.460 -0.001 0.000 0.276 21 C C 3.115 178.023 174.990 -0.136 0.000 1.248 21 C CA 0.988 59.982 59.018 -0.041 0.000 1.742 21 C CB -1.391 26.437 27.740 0.147 0.000 2.017 21 C HN 0.792 nan 8.230 nan 0.000 0.481 22 A N 0.405 123.176 122.820 -0.082 0.000 1.877 22 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 22 A C 2.122 179.620 177.584 -0.142 0.000 1.186 22 A CA 1.534 53.526 52.037 -0.075 0.000 0.620 22 A CB -0.669 18.316 19.000 -0.025 0.000 0.822 22 A HN 0.606 nan 8.150 nan 0.000 0.443 23 L N -1.001 120.106 121.223 -0.193 0.000 2.042 23 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 23 L C 2.907 179.561 176.870 -0.360 0.000 1.076 23 L CA 1.249 55.953 54.840 -0.227 0.000 0.749 23 L CB -0.506 41.431 42.059 -0.203 0.000 0.893 23 L HN 0.314 nan 8.230 nan 0.000 0.432 24 R N 0.101 120.224 120.500 -0.629 0.000 2.075 24 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 24 R C 2.248 178.123 176.300 -0.708 0.000 1.126 24 R CA 1.173 56.704 56.100 -0.947 0.000 0.963 24 R CB -0.782 28.446 30.300 -1.786 0.000 0.858 24 R HN 0.378 nan 8.270 nan 0.000 0.435 25 L N 0.634 121.639 121.223 -0.364 0.000 2.046 25 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 25 L C 2.509 179.434 176.870 0.091 0.000 1.077 25 L CA 1.127 55.977 54.840 0.017 0.000 0.747 25 L CB -0.458 41.608 42.059 0.011 0.000 0.896 25 L HN 0.113 nan 8.230 nan 0.000 0.432 26 L N -0.642 120.566 121.223 -0.025 0.000 2.017 26 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 26 L C 2.642 179.510 176.870 -0.003 0.000 1.073 26 L CA 1.294 56.137 54.840 0.006 0.000 0.745 26 L CB -0.478 41.564 42.059 -0.030 0.000 0.894 26 L HN 0.300 nan 8.230 nan 0.000 0.432 27 E N -0.509 119.639 120.200 -0.086 0.000 2.085 27 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 27 E C 1.784 178.456 176.600 0.121 0.000 0.994 27 E CA 1.268 57.638 56.400 -0.050 0.000 0.801 27 E CB 0.092 29.686 29.700 -0.177 0.000 0.743 27 E HN 0.533 nan 8.360 nan 0.000 0.453 28 H N -1.506 117.587 119.070 0.039 0.000 2.547 28 H HA 0.159 4.714 4.556 -0.001 0.000 0.266 28 H C 1.199 176.514 175.328 -0.022 0.000 0.988 28 H CA 0.846 56.931 56.048 0.062 0.000 1.147 28 H CB 0.665 30.538 29.762 0.185 0.000 1.365 28 H HN 0.402 nan 8.280 nan 0.000 0.589 29 G N 0.070 108.926 108.800 0.092 0.000 2.163 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.213 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.213 29 G C 0.005 174.870 174.900 -0.058 0.000 0.991 29 G CA -0.331 44.762 45.100 -0.012 0.000 0.653 29 G HN 0.469 nan 8.290 nan 0.000 0.518 30 H N 0.362 119.470 119.070 0.063 0.000 2.551 30 H HA 0.465 5.021 4.556 -0.001 0.000 0.358 30 H C 0.828 176.173 175.328 0.029 0.000 1.151 30 H CA -0.034 56.042 56.048 0.047 0.000 1.374 30 H CB 0.747 30.543 29.762 0.058 0.000 1.473 30 H HN 0.196 nan 8.280 nan 0.000 0.574 31 R N 0.737 121.334 120.500 0.162 0.000 2.438 31 R HA 0.342 4.681 4.340 -0.001 0.000 0.287 31 R C -0.646 175.710 176.300 0.093 0.000 1.077 31 R CA -0.306 55.852 56.100 0.097 0.000 1.034 31 R CB 0.675 31.016 30.300 0.068 0.000 0.993 31 R HN 0.235 nan 8.270 nan 0.000 0.459 32 V N 4.631 124.584 119.914 0.065 0.000 2.709 32 V HA 0.467 4.586 4.120 -0.001 0.000 0.308 32 V C -0.262 175.864 176.094 0.054 0.000 1.062 32 V CA -0.742 61.588 62.300 0.050 0.000 0.901 32 V CB 1.987 33.831 31.823 0.035 0.000 1.003 32 V HN 0.606 nan 8.190 nan 0.000 0.425 33 I N 5.430 126.037 120.570 0.062 0.000 2.441 33 I HA 0.616 4.785 4.170 -0.001 0.000 0.295 33 I C -0.601 175.582 176.117 0.110 0.000 0.994 33 I CA -0.681 60.673 61.300 0.090 0.000 1.144 33 I CB 1.906 39.963 38.000 0.094 0.000 1.314 33 I HN 0.648 nan 8.210 nan 0.000 0.445 34 I N 2.574 123.226 120.570 0.137 0.000 2.846 34 I HA 0.707 4.877 4.170 -0.001 0.000 0.307 34 I C -0.017 176.218 176.117 0.196 0.000 1.053 34 I CA -0.433 60.951 61.300 0.139 0.000 1.050 34 I CB 2.068 40.131 38.000 0.106 0.000 1.239 34 I HN 0.534 nan 8.210 nan 0.000 0.439 35 S N 3.154 118.913 115.700 0.099 0.000 2.593 35 S HA 0.857 5.327 4.470 -0.001 0.000 0.297 35 S C -0.852 173.724 174.600 -0.040 0.000 1.112 35 S CA -0.429 57.739 58.200 -0.053 0.000 1.043 35 S CB 1.075 63.987 63.200 -0.479 0.000 1.054 35 S HN 1.019 nan 8.310 nan 0.000 0.516 36 Y N -0.520 119.662 120.300 -0.197 0.000 2.597 36 Y HA 0.652 5.202 4.550 -0.001 0.000 0.340 36 Y C 0.543 176.294 175.900 -0.249 0.000 1.097 36 Y CA -1.232 56.767 58.100 -0.168 0.000 1.037 36 Y CB 1.389 39.832 38.460 -0.029 0.000 1.305 36 Y HN 0.647 nan 8.280 nan 0.000 0.463 37 R N 0.084 120.488 120.500 -0.159 0.000 2.167 37 R HA 0.324 4.664 4.340 -0.001 0.000 0.201 37 R C -0.606 175.790 176.300 0.159 0.000 1.024 37 R CA 1.044 57.016 56.100 -0.213 0.000 1.053 37 R CB 0.478 30.661 30.300 -0.195 0.000 0.987 37 R HN 0.918 nan 8.270 nan 0.000 0.493 38 T N 0.851 115.590 114.554 0.307 0.000 2.900 38 T HA 0.245 4.594 4.350 -0.001 0.000 0.295 38 T C -1.166 173.763 174.700 0.383 0.000 1.044 38 T CA -0.827 61.472 62.100 0.331 0.000 0.995 38 T CB 2.539 71.521 68.868 0.190 0.000 1.072 38 T HN -0.073 nan 8.240 nan 0.000 0.473 39 E N 2.609 122.977 120.200 0.280 0.000 2.414 39 E HA 0.121 4.470 4.350 -0.001 0.000 0.263 39 E C -0.324 176.351 176.600 0.125 0.000 1.000 39 E CA 0.481 56.939 56.400 0.098 0.000 0.914 39 E CB 0.343 30.079 29.700 0.060 0.000 0.948 39 E HN 0.631 nan 8.360 nan 0.000 0.444 40 H N -0.013 119.025 119.070 -0.054 0.000 3.042 40 H HA 0.241 4.797 4.556 -0.001 0.000 0.346 40 H C 0.176 175.471 175.328 -0.055 0.000 1.294 40 H CA 0.153 56.182 56.048 -0.031 0.000 1.141 40 H CB 1.536 31.293 29.762 -0.007 0.000 1.872 40 H HN 0.383 nan 8.280 nan 0.000 0.541 41 A N 2.010 124.503 122.820 -0.545 0.000 1.986 41 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 41 A C 2.208 179.783 177.584 -0.015 0.000 1.171 41 A CA 2.626 54.508 52.037 -0.259 0.000 0.640 41 A CB -0.833 17.980 19.000 -0.312 0.000 0.811 41 A HN 0.718 nan 8.150 nan 0.000 0.451 42 S N -0.560 115.306 115.700 0.276 0.000 2.402 42 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 42 S C 1.675 176.311 174.600 0.060 0.000 1.021 42 S CA 1.290 59.608 58.200 0.197 0.000 0.974 42 S CB -0.779 62.560 63.200 0.232 0.000 0.800 42 S HN 0.292 nan 8.310 nan 0.000 0.484 43 V N 2.119 122.044 119.914 0.018 0.000 2.379 43 V HA -0.124 3.995 4.120 -0.001 0.000 0.245 43 V C 2.836 178.862 176.094 -0.114 0.000 1.044 43 V CA 2.111 64.335 62.300 -0.126 0.000 1.036 43 V CB -1.590 30.015 31.823 -0.362 0.000 0.664 43 V HN 0.552 nan 8.190 nan 0.000 0.453 44 T N -0.147 114.354 114.554 -0.089 0.000 2.746 44 T HA -0.255 4.094 4.350 -0.001 0.000 0.267 44 T C 1.873 176.545 174.700 -0.046 0.000 1.039 44 T CA 1.938 63.996 62.100 -0.071 0.000 1.142 44 T CB -0.208 68.619 68.868 -0.069 0.000 0.866 44 T HN 0.690 nan 8.240 nan 0.000 0.444 45 E N 0.698 120.879 120.200 -0.030 0.000 2.058 45 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 45 E C 2.173 178.760 176.600 -0.021 0.000 0.997 45 E CA 0.984 57.372 56.400 -0.019 0.000 0.801 45 E CB -0.280 29.417 29.700 -0.004 0.000 0.746 45 E HN 0.429 nan 8.360 nan 0.000 0.450 46 L N 0.332 121.542 121.223 -0.021 0.000 2.017 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 46 L C 2.909 179.769 176.870 -0.017 0.000 1.073 46 L CA 1.431 56.260 54.840 -0.019 0.000 0.745 46 L CB -0.370 41.681 42.059 -0.013 0.000 0.894 46 L HN 0.130 nan 8.230 nan 0.000 0.432 47 R N -0.486 119.998 120.500 -0.028 0.000 2.083 47 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 47 R C 2.288 178.579 176.300 -0.014 0.000 1.137 47 R CA 1.327 57.415 56.100 -0.019 0.000 0.951 47 R CB -0.335 29.945 30.300 -0.033 0.000 0.851 47 R HN 0.488 nan 8.270 nan 0.000 0.434 48 Q N -0.249 119.540 119.800 -0.019 0.000 2.226 48 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 48 Q C 1.848 177.840 176.000 -0.013 0.000 0.975 48 Q CA 1.385 57.179 55.803 -0.016 0.000 0.866 48 Q CB 0.037 28.764 28.738 -0.018 0.000 0.915 48 Q HN 0.330 nan 8.270 nan 0.000 0.440 49 A N -0.319 122.492 122.820 -0.015 0.000 2.208 49 A HA 0.294 4.613 4.320 -0.001 0.000 0.209 49 A C 1.504 179.082 177.584 -0.009 0.000 1.161 49 A CA 1.065 53.092 52.037 -0.017 0.000 0.782 49 A CB 0.081 19.064 19.000 -0.028 0.000 0.816 49 A HN 0.450 nan 8.150 nan 0.000 0.477 50 G N -2.262 106.537 108.800 -0.002 0.000 2.192 50 G HA2 0.171 4.130 3.960 -0.001 0.000 0.193 50 G HA3 0.171 4.130 3.960 -0.001 0.000 0.193 50 G C 0.433 175.342 174.900 0.016 0.000 0.999 50 G CA 0.034 45.139 45.100 0.007 0.000 0.659 50 G HN 1.480 nan 8.290 nan 0.000 0.503 51 A N 0.288 123.117 122.820 0.015 0.000 2.498 51 A HA 0.560 4.879 4.320 -0.001 0.000 0.239 51 A C 0.777 178.386 177.584 0.042 0.000 1.068 51 A CA 0.615 52.670 52.037 0.029 0.000 0.766 51 A CB 0.596 19.612 19.000 0.027 0.000 1.003 51 A HN 1.186 nan 8.150 nan 0.000 0.497 52 V N 2.356 122.305 119.914 0.058 0.000 2.427 52 V HA 0.414 4.534 4.120 -0.001 0.000 0.268 52 V C 0.808 176.973 176.094 0.118 0.000 1.046 52 V CA 0.256 62.601 62.300 0.075 0.000 0.970 52 V CB 0.415 32.279 31.823 0.068 0.000 1.001 52 V HN 1.017 nan 8.190 nan 0.000 0.476 53 A N 7.500 130.405 122.820 0.141 0.000 2.253 53 A HA 0.773 5.093 4.320 -0.001 0.000 0.316 53 A C -0.522 177.294 177.584 0.387 0.000 1.327 53 A CA -0.437 51.747 52.037 0.245 0.000 0.917 53 A CB 0.179 19.247 19.000 0.114 0.000 1.162 53 A HN 0.814 nan 8.150 nan 0.000 0.535 54 L N 2.513 123.968 121.223 0.386 0.000 2.322 54 L HA 0.343 4.682 4.340 -0.001 0.000 0.281 54 L C -0.308 176.596 176.870 0.057 0.000 1.014 54 L CA -0.912 54.110 54.840 0.305 0.000 0.815 54 L CB 1.373 43.610 42.059 0.297 0.000 1.247 54 L HN 0.768 nan 8.230 nan 0.000 0.421 55 Y N 2.005 122.159 120.300 -0.243 0.000 2.526 55 Y HA 0.443 4.993 4.550 -0.001 0.000 0.330 55 Y C 0.404 176.188 175.900 -0.194 0.000 1.156 55 Y CA -0.003 57.740 58.100 -0.595 0.000 1.419 55 Y CB 1.030 39.272 38.460 -0.363 0.000 1.250 55 Y HN 0.557 nan 8.280 nan 0.000 0.540 56 G N 5.043 113.170 108.800 -1.121 0.000 2.739 56 G HA2 0.303 4.262 3.960 -0.001 0.000 0.292 56 G HA3 0.303 4.262 3.960 -0.001 0.000 0.292 56 G C -2.247 171.942 174.900 -1.185 0.000 1.444 56 G CA -0.852 43.697 45.100 -0.919 0.000 1.144 56 G HN 0.611 nan 8.290 nan 0.000 0.550 57 D N 1.983 121.966 120.400 -0.696 0.000 2.427 57 D HA 0.409 5.048 4.640 -0.001 0.000 0.226 57 D C -0.026 176.287 176.300 0.021 0.000 1.076 57 D CA -0.841 52.935 54.000 -0.372 0.000 0.849 57 D CB 0.615 41.337 40.800 -0.130 0.000 1.052 57 D HN 0.069 nan 8.370 nan 0.000 0.515 58 F N 1.670 121.500 119.950 -0.201 0.000 2.645 58 F HA 0.080 4.606 4.527 -0.001 0.000 0.300 58 F C 2.273 178.002 175.800 -0.119 0.000 1.115 58 F CA -0.260 57.646 58.000 -0.157 0.000 1.355 58 F CB -0.721 38.169 39.000 -0.183 0.000 1.026 58 F HN 0.374 nan 8.300 nan 0.000 0.536 59 S N -0.942 114.804 115.700 0.076 0.000 2.489 59 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 59 S C 0.791 175.411 174.600 0.032 0.000 0.995 59 S CA 0.388 58.606 58.200 0.032 0.000 0.934 59 S CB -0.981 62.233 63.200 0.023 0.000 0.771 59 S HN 0.330 nan 8.310 nan 0.000 0.522 60 C N -1.715 117.612 119.300 0.045 0.000 3.321 60 C HA 0.599 5.058 4.460 -0.001 0.000 0.329 60 C C 1.130 176.146 174.990 0.042 0.000 1.394 60 C CA -0.544 58.499 59.018 0.042 0.000 1.291 60 C CB 1.074 28.843 27.740 0.050 0.000 1.606 60 C HN 0.343 nan 8.230 nan 0.000 0.463 61 E N 0.771 120.997 120.200 0.043 0.000 2.070 61 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 61 E C 1.642 178.274 176.600 0.053 0.000 1.004 61 E CA 2.559 58.987 56.400 0.046 0.000 0.805 61 E CB -0.138 29.597 29.700 0.058 0.000 0.744 61 E HN 0.829 nan 8.360 nan 0.000 0.451 62 T N -0.243 114.345 114.554 0.056 0.000 2.684 62 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 62 T C 1.694 176.444 174.700 0.083 0.000 1.036 62 T CA 1.357 63.493 62.100 0.060 0.000 1.148 62 T CB -0.637 68.265 68.868 0.055 0.000 0.863 62 T HN 0.431 nan 8.240 nan 0.000 0.436 63 G N 1.034 109.893 108.800 0.099 0.000 2.408 63 G HA2 0.038 3.997 3.960 -0.001 0.000 0.217 63 G HA3 0.038 3.997 3.960 -0.001 0.000 0.217 63 G C 0.821 175.838 174.900 0.195 0.000 1.150 63 G CA 0.155 45.339 45.100 0.140 0.000 0.776 63 G HN 0.442 nan 8.290 nan 0.000 0.542 67 F N 2.060 122.057 119.950 0.079 0.000 2.102 67 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 67 F C 1.833 177.674 175.800 0.068 0.000 1.105 67 F CA 2.310 60.370 58.000 0.101 0.000 1.239 67 F CB -0.251 38.887 39.000 0.230 0.000 0.991 67 F HN 0.246 nan 8.300 nan 0.000 0.474 68 I N 0.324 120.849 120.570 -0.075 0.000 2.163 68 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 68 I C 2.074 178.071 176.117 -0.201 0.000 1.085 68 I CA 1.608 62.805 61.300 -0.173 0.000 1.347 68 I CB -0.674 37.308 38.000 -0.030 0.000 1.044 68 I HN 0.102 nan 8.210 nan 0.000 0.408 69 D N 0.743 121.066 120.400 -0.128 0.000 2.123 69 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 69 D C 2.023 178.247 176.300 -0.126 0.000 0.992 69 D CA 1.191 55.128 54.000 -0.106 0.000 0.833 69 D CB -0.407 40.357 40.800 -0.060 0.000 0.954 69 D HN 0.184 nan 8.370 nan 0.000 0.455 70 L N 0.613 121.746 121.223 -0.150 0.000 2.017 70 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 70 L C 2.168 178.911 176.870 -0.212 0.000 1.073 70 L CA 1.279 56.033 54.840 -0.143 0.000 0.745 70 L CB -0.766 41.235 42.059 -0.097 0.000 0.894 70 L HN 0.002 nan 8.230 nan 0.000 0.432 71 L N -0.173 120.808 121.223 -0.403 0.000 2.043 71 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 71 L C 2.445 179.209 176.870 -0.176 0.000 1.075 71 L CA 1.921 56.555 54.840 -0.343 0.000 0.752 71 L CB -0.680 41.076 42.059 -0.505 0.000 0.891 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 K N -1.299 119.009 120.400 -0.153 0.000 2.283 72 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 72 K C 1.837 178.397 176.600 -0.067 0.000 1.048 72 K CA 1.490 57.723 56.287 -0.091 0.000 0.948 72 K CB -0.303 32.151 32.500 -0.077 0.000 0.742 72 K HN 0.632 nan 8.250 nan 0.000 0.458 73 T N -1.312 113.201 114.554 -0.069 0.000 3.055 73 T HA -0.028 4.321 4.350 -0.001 0.000 0.265 73 T C 1.697 176.376 174.700 -0.034 0.000 1.111 73 T CA 0.529 62.603 62.100 -0.043 0.000 1.118 73 T CB 0.159 69.007 68.868 -0.034 0.000 0.909 73 T HN -0.005 nan 8.240 nan 0.000 0.501 74 Q N 0.562 120.335 119.800 -0.044 0.000 2.297 74 Q HA 0.266 4.606 4.340 -0.001 0.000 0.203 74 Q C 0.889 176.876 176.000 -0.020 0.000 0.931 74 Q CA 0.787 56.575 55.803 -0.026 0.000 0.885 74 Q CB 0.488 29.212 28.738 -0.024 0.000 0.991 74 Q HN 0.557 nan 8.270 nan 0.000 0.498 75 T N -0.810 113.726 114.554 -0.030 0.000 2.923 75 T HA 0.247 4.596 4.350 -0.001 0.000 0.311 75 T C 0.233 174.917 174.700 -0.026 0.000 1.183 75 T CA -0.067 62.020 62.100 -0.021 0.000 1.020 75 T CB 1.371 70.230 68.868 -0.015 0.000 1.165 75 T HN 0.083 nan 8.240 nan 0.000 0.482 76 S N 1.769 117.457 115.700 -0.020 0.000 2.548 76 S HA 0.329 4.799 4.470 -0.001 0.000 0.215 76 S C 0.653 175.240 174.600 -0.023 0.000 0.976 76 S CA 0.322 58.509 58.200 -0.022 0.000 0.908 76 S CB -0.225 62.965 63.200 -0.017 0.000 0.781 76 S HN 1.051 nan 8.310 nan 0.000 0.519 77 S N 0.151 115.840 115.700 -0.019 0.000 2.579 77 S HA 0.781 5.251 4.470 -0.001 0.000 0.272 77 S C -1.307 173.283 174.600 -0.016 0.000 1.141 77 S CA -1.006 57.182 58.200 -0.020 0.000 0.843 77 S CB 1.368 64.560 63.200 -0.014 0.000 1.122 77 S HN 0.264 nan 8.310 nan 0.000 0.468 78 L N 1.664 122.875 121.223 -0.020 0.000 2.436 78 L HA 0.597 4.936 4.340 -0.001 0.000 0.268 78 L C 0.962 177.823 176.870 -0.014 0.000 0.974 78 L CA -0.925 53.906 54.840 -0.015 0.000 0.826 78 L CB 2.244 44.289 42.059 -0.024 0.000 1.291 78 L HN 0.859 nan 8.230 nan 0.000 0.406 79 R N 2.827 123.326 120.500 -0.001 0.000 2.090 79 R HA 0.257 4.596 4.340 -0.001 0.000 0.228 79 R C 0.028 176.315 176.300 -0.023 0.000 1.110 79 R CA 1.491 57.592 56.100 0.002 0.000 0.973 79 R CB 0.203 30.525 30.300 0.036 0.000 0.869 79 R HN 0.731 nan 8.270 nan 0.000 0.440 80 A N -1.360 121.437 122.820 -0.038 0.000 2.608 80 A HA 0.590 4.910 4.320 -0.001 0.000 0.292 80 A C -1.731 175.807 177.584 -0.078 0.000 1.066 80 A CA -0.691 51.309 52.037 -0.062 0.000 0.676 80 A CB 1.657 20.611 19.000 -0.076 0.000 1.277 80 A HN -0.047 nan 8.150 nan 0.000 0.413 81 V N 1.102 120.946 119.914 -0.117 0.000 2.487 81 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 81 V C -0.593 175.347 176.094 -0.258 0.000 1.028 81 V CA -0.563 61.617 62.300 -0.200 0.000 0.860 81 V CB 1.556 33.217 31.823 -0.270 0.000 0.991 81 V HN 0.720 nan 8.190 nan 0.000 0.427 82 V N 4.717 124.504 119.914 -0.212 0.000 2.313 82 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 82 V C -0.078 175.947 176.094 -0.116 0.000 1.017 82 V CA -0.675 61.549 62.300 -0.127 0.000 0.823 82 V CB 0.806 32.605 31.823 -0.042 0.000 1.010 82 V HN 0.801 nan 8.190 nan 0.000 0.443 83 H N 4.292 123.406 119.070 0.073 0.000 3.109 83 H HA 0.126 4.681 4.556 -0.001 0.000 0.266 83 H C 0.815 176.213 175.328 0.117 0.000 1.334 83 H CA 0.226 56.346 56.048 0.119 0.000 1.456 83 H CB 0.431 30.303 29.762 0.183 0.000 1.587 83 H HN 0.727 nan 8.280 nan 0.000 0.500 84 N N 2.130 120.946 118.700 0.194 0.000 2.348 84 N HA 0.034 4.773 4.740 -0.001 0.000 0.183 84 N C 0.413 176.018 175.510 0.158 0.000 1.094 84 N CA -0.041 53.097 53.050 0.148 0.000 0.885 84 N CB 0.490 39.038 38.487 0.101 0.000 1.065 84 N HN 0.468 nan 8.380 nan 0.000 0.472 85 A N 0.310 123.244 122.820 0.191 0.000 2.567 85 A HA 0.359 4.678 4.320 -0.001 0.000 0.240 85 A C 0.132 177.870 177.584 0.256 0.000 1.053 85 A CA 0.386 52.530 52.037 0.179 0.000 0.755 85 A CB -0.148 18.986 19.000 0.223 0.000 0.978 85 A HN 0.282 nan 8.150 nan 0.000 0.507 86 S N 1.035 116.881 115.700 0.243 0.000 2.541 86 S HA 0.582 5.052 4.470 -0.001 0.000 0.271 86 S C -1.160 173.666 174.600 0.378 0.000 1.133 86 S CA -0.567 57.879 58.200 0.411 0.000 0.876 86 S CB 1.559 64.923 63.200 0.273 0.000 1.105 86 S HN 0.872 nan 8.310 nan 0.000 0.470 87 E N 2.656 123.187 120.200 0.551 0.000 2.265 87 E HA 0.453 4.803 4.350 -0.001 0.000 0.262 87 E C -1.892 174.965 176.600 0.429 0.000 0.889 87 E CA -0.535 56.044 56.400 0.298 0.000 0.789 87 E CB 0.945 30.690 29.700 0.075 0.000 1.221 87 E HN 0.622 nan 8.360 nan 0.000 0.414 88 W N 6.982 128.337 121.300 0.093 0.000 2.478 88 W HA 0.606 5.266 4.660 -0.001 0.000 0.318 88 W C -1.829 174.654 176.519 -0.060 0.000 1.062 88 W CA -0.547 56.752 57.345 -0.077 0.000 1.210 88 W CB 0.726 29.916 29.460 -0.450 0.000 1.325 88 W HN 0.468 nan 8.180 nan 0.000 0.496 89 L N 5.343 125.996 121.223 -0.950 0.000 2.354 89 L HA 0.771 5.111 4.340 -0.001 0.000 0.264 89 L C 0.318 176.291 176.870 -1.495 0.000 1.008 89 L CA -1.419 52.848 54.840 -0.954 0.000 0.819 89 L CB 1.731 43.557 42.059 -0.389 0.000 1.339 89 L HN 0.581 nan 8.230 nan 0.000 0.420 90 A N 0.498 122.679 122.820 -1.065 0.000 2.351 90 A HA 0.195 4.514 4.320 -0.001 0.000 0.257 90 A C 0.315 177.702 177.584 -0.327 0.000 1.087 90 A CA -0.221 51.441 52.037 -0.626 0.000 0.798 90 A CB 0.308 19.165 19.000 -0.238 0.000 1.033 90 A HN 0.824 nan 8.150 nan 0.000 0.488 91 E N 1.568 121.653 120.200 -0.191 0.000 2.676 91 E HA 0.067 4.416 4.350 -0.001 0.000 0.318 91 E C -0.490 176.063 176.600 -0.079 0.000 1.514 91 E CA -0.161 56.165 56.400 -0.123 0.000 1.667 91 E CB -0.526 29.117 29.700 -0.095 0.000 1.336 91 E HN 0.633 nan 8.360 nan 0.000 0.492 92 T N 3.469 117.974 114.554 -0.081 0.000 2.867 92 T HA 0.095 4.445 4.350 -0.001 0.000 0.297 92 T C -2.344 172.337 174.700 -0.032 0.000 0.989 92 T CA -1.088 60.984 62.100 -0.047 0.000 1.159 92 T CB 0.756 69.597 68.868 -0.045 0.000 0.928 92 T HN 0.262 nan 8.240 nan 0.000 0.538 93 P HA 0.203 nan 4.420 nan 0.000 0.264 93 P C 1.094 178.387 177.300 -0.012 0.000 1.193 93 P CA 0.714 63.804 63.100 -0.016 0.000 0.763 93 P CB 0.301 31.995 31.700 -0.011 0.000 0.810 94 G N 2.922 111.717 108.800 -0.009 0.000 2.205 94 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.261 94 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.261 94 G C 0.553 175.450 174.900 -0.004 0.000 0.980 94 G CA 0.045 45.142 45.100 -0.005 0.000 0.632 94 G HN 0.592 nan 8.290 nan 0.000 0.533 95 E N -0.252 119.943 120.200 -0.010 0.000 2.603 95 E HA 0.272 4.622 4.350 -0.001 0.000 0.211 95 E C 1.511 178.108 176.600 -0.005 0.000 0.995 95 E CA 0.096 56.490 56.400 -0.009 0.000 0.990 95 E CB 0.303 29.991 29.700 -0.019 0.000 1.036 95 E HN 0.505 nan 8.360 nan 0.000 0.475 96 E N 1.452 121.650 120.200 -0.002 0.000 2.051 96 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 96 E C 2.056 178.696 176.600 0.067 0.000 0.991 96 E CA 1.506 57.910 56.400 0.006 0.000 0.799 96 E CB -0.118 29.579 29.700 -0.004 0.000 0.748 96 E HN 0.269 nan 8.360 nan 0.000 0.449 97 A N 1.328 124.189 122.820 0.068 0.000 1.873 97 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 97 A C 1.677 179.309 177.584 0.079 0.000 1.186 97 A CA 1.793 53.886 52.037 0.092 0.000 0.616 97 A CB -0.565 18.460 19.000 0.042 0.000 0.823 97 A HN 0.110 nan 8.150 nan 0.000 0.442 98 D N 0.350 120.777 120.400 0.045 0.000 2.104 98 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 98 D C 1.620 177.950 176.300 0.050 0.000 0.994 98 D CA 1.534 55.554 54.000 0.035 0.000 0.830 98 D CB -0.432 40.378 40.800 0.016 0.000 0.959 98 D HN 0.387 nan 8.370 nan 0.000 0.452 99 N N 0.056 118.783 118.700 0.046 0.000 2.142 99 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 99 N C 1.609 177.200 175.510 0.134 0.000 1.023 99 N CA 0.263 53.332 53.050 0.033 0.000 0.852 99 N CB -0.569 37.891 38.487 -0.045 0.000 0.998 99 N HN 0.102 nan 8.380 nan 0.000 0.424 100 F N 2.225 122.163 119.950 -0.020 0.000 2.134 100 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 100 F C 2.114 177.943 175.800 0.048 0.000 1.097 100 F CA 1.145 59.151 58.000 0.009 0.000 1.264 100 F CB -1.011 37.985 39.000 -0.007 0.000 1.001 100 F HN -0.012 nan 8.300 nan 0.000 0.479 101 T N 0.804 115.431 114.554 0.121 0.000 2.746 101 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 101 T C 1.429 176.216 174.700 0.145 0.000 1.039 101 T CA 0.798 62.940 62.100 0.069 0.000 1.142 101 T CB -0.222 68.659 68.868 0.022 0.000 0.866 101 T HN 0.130 nan 8.240 nan 0.000 0.444 105 S N 0.616 116.105 115.700 -0.351 0.000 2.359 105 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 105 S C 1.752 176.161 174.600 -0.318 0.000 1.035 105 S CA 2.244 60.207 58.200 -0.396 0.000 1.018 105 S CB -0.565 62.564 63.200 -0.118 0.000 0.876 105 S HN 0.280 nan 8.310 nan 0.000 0.448 106 V N 1.169 120.936 119.914 -0.245 0.000 2.379 106 V HA -0.003 4.117 4.120 -0.001 0.000 0.245 106 V C 1.146 177.174 176.094 -0.110 0.000 1.044 106 V CA 1.374 63.587 62.300 -0.145 0.000 1.036 106 V CB -0.835 30.885 31.823 -0.171 0.000 0.664 106 V HN 0.552 nan 8.190 nan 0.000 0.453 110 A N 0.921 123.539 122.820 -0.336 0.000 1.877 110 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 110 A C -0.581 176.778 177.584 -0.375 0.000 1.186 110 A CA 2.326 54.108 52.037 -0.426 0.000 0.620 110 A CB -1.754 16.796 19.000 -0.751 0.000 0.822 110 A HN 0.448 nan 8.150 nan 0.000 0.443 111 P HA -0.131 nan 4.420 nan 0.000 0.217 111 P C 1.440 178.539 177.300 -0.334 0.000 1.151 111 P CA 1.076 63.734 63.100 -0.736 0.000 0.828 111 P CB -0.179 31.000 31.700 -0.869 0.000 0.788 112 Y N 0.712 120.875 120.300 -0.228 0.000 2.070 112 Y HA -0.221 4.329 4.550 -0.001 0.000 0.280 112 Y C 2.028 177.946 175.900 0.029 0.000 1.148 112 Y CA 1.699 59.812 58.100 0.020 0.000 1.125 112 Y CB -1.125 37.354 38.460 0.032 0.000 0.975 112 Y HN -0.223 nan 8.280 nan 0.000 0.492 113 L N -0.586 120.614 121.223 -0.037 0.000 2.093 113 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 113 L C 2.445 179.328 176.870 0.021 0.000 1.085 113 L CA 1.218 56.042 54.840 -0.025 0.000 0.755 113 L CB -0.518 41.621 42.059 0.134 0.000 0.904 113 L HN 0.280 nan 8.230 nan 0.000 0.435 114 I N 0.092 120.659 120.570 -0.004 0.000 2.179 114 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 114 I C 2.228 178.369 176.117 0.039 0.000 1.088 114 I CA 1.182 62.529 61.300 0.079 0.000 1.357 114 I CB -0.406 37.705 38.000 0.185 0.000 1.051 114 I HN 0.334 nan 8.210 nan 0.000 0.409 115 N N 0.741 119.389 118.700 -0.086 0.000 2.084 115 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 115 N C 1.783 177.292 175.510 -0.002 0.000 1.030 115 N CA 1.195 54.143 53.050 -0.169 0.000 0.849 115 N CB -0.573 37.363 38.487 -0.918 0.000 1.012 115 N HN 0.212 nan 8.380 nan 0.000 0.423 116 L N 0.936 122.091 121.223 -0.114 0.000 2.017 116 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 116 L C 1.874 178.625 176.870 -0.198 0.000 1.073 116 L CA 1.855 56.629 54.840 -0.110 0.000 0.745 116 L CB -0.613 41.147 42.059 -0.499 0.000 0.894 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 H N -2.220 116.844 119.070 -0.009 0.000 2.544 117 H HA 0.117 4.672 4.556 -0.001 0.000 0.269 117 H C 1.729 177.041 175.328 -0.028 0.000 0.970 117 H CA 1.087 57.125 56.048 -0.017 0.000 1.219 117 H CB -0.007 29.743 29.762 -0.021 0.000 1.421 117 H HN 0.401 nan 8.280 nan 0.000 0.555 118 C N 0.549 119.883 119.300 0.058 0.000 3.038 118 C HA 0.087 4.546 4.460 -0.001 0.000 0.279 118 C C 2.442 177.395 174.990 -0.062 0.000 1.276 118 C CA -0.567 58.455 59.018 0.007 0.000 1.697 118 C CB 0.522 28.275 27.740 0.021 0.000 2.032 118 C HN 0.511 nan 8.230 nan 0.000 0.636 119 E N 2.614 122.740 120.200 -0.122 0.000 2.097 119 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 119 E C -0.781 175.676 176.600 -0.239 0.000 1.000 119 E CA 1.992 58.194 56.400 -0.330 0.000 0.804 119 E CB -0.680 28.635 29.700 -0.642 0.000 0.740 119 E HN 0.391 nan 8.360 nan 0.000 0.454 120 P HA -0.086 nan 4.420 nan 0.000 0.219 120 P C 1.649 178.899 177.300 -0.083 0.000 1.150 120 P CA 0.917 63.953 63.100 -0.106 0.000 0.814 120 P CB -0.171 31.490 31.700 -0.064 0.000 0.787 121 L N -1.552 119.629 121.223 -0.071 0.000 2.056 121 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 121 L C 2.454 179.287 176.870 -0.061 0.000 1.078 121 L CA 1.239 56.046 54.840 -0.055 0.000 0.749 121 L CB -0.930 41.103 42.059 -0.043 0.000 0.901 121 L HN -0.046 nan 8.230 nan 0.000 0.433 122 L N -0.414 120.759 121.223 -0.084 0.000 2.093 122 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 122 L C 2.676 179.495 176.870 -0.085 0.000 1.085 122 L CA 1.774 56.564 54.840 -0.082 0.000 0.755 122 L CB -0.710 41.286 42.059 -0.104 0.000 0.904 122 L HN 0.419 nan 8.230 nan 0.000 0.435 123 T N -3.349 111.138 114.554 -0.112 0.000 3.118 123 T HA 0.073 4.422 4.350 -0.001 0.000 0.260 123 T C 1.714 176.377 174.700 -0.062 0.000 1.139 123 T CA 0.572 62.616 62.100 -0.094 0.000 1.085 123 T CB -0.071 68.725 68.868 -0.119 0.000 0.934 123 T HN 0.263 nan 8.240 nan 0.000 0.518 124 A N 1.027 123.814 122.820 -0.054 0.000 2.121 124 A HA 0.259 4.579 4.320 -0.001 0.000 0.218 124 A C 1.552 179.120 177.584 -0.027 0.000 1.154 124 A CA 0.520 52.535 52.037 -0.036 0.000 0.679 124 A CB -0.390 18.590 19.000 -0.033 0.000 0.795 124 A HN 0.506 nan 8.150 nan 0.000 0.458 125 S N -1.259 114.424 115.700 -0.028 0.000 2.489 125 S HA 0.382 4.851 4.470 -0.001 0.000 0.291 125 S C 0.782 175.372 174.600 -0.016 0.000 1.151 125 S CA -0.393 57.797 58.200 -0.017 0.000 1.082 125 S CB 1.407 64.600 63.200 -0.013 0.000 1.019 125 S HN 0.362 nan 8.310 nan 0.000 0.492 126 E N 2.779 122.974 120.200 -0.008 0.000 2.110 126 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 126 E C -0.077 176.520 176.600 -0.006 0.000 0.988 126 E CA 1.029 57.425 56.400 -0.007 0.000 0.804 126 E CB 0.157 29.855 29.700 -0.003 0.000 0.745 126 E HN 0.463 nan 8.360 nan 0.000 0.458 127 V N 0.267 120.180 119.914 -0.003 0.000 2.487 127 V HA 0.755 4.875 4.120 -0.001 0.000 0.298 127 V C -0.487 175.603 176.094 -0.007 0.000 1.028 127 V CA -0.403 61.895 62.300 -0.002 0.000 0.860 127 V CB 1.438 33.263 31.823 0.004 0.000 0.991 127 V HN 0.180 nan 8.190 nan 0.000 0.427 128 A N 3.630 126.441 122.820 -0.014 0.000 2.422 128 A HA 0.824 5.144 4.320 -0.001 0.000 0.302 128 A C -1.245 176.328 177.584 -0.020 0.000 1.041 128 A CA -0.606 51.418 52.037 -0.021 0.000 0.708 128 A CB 1.478 20.458 19.000 -0.033 0.000 1.257 128 A HN 0.759 nan 8.150 nan 0.000 0.414 129 D N 1.439 121.820 120.400 -0.030 0.000 2.738 129 D HA 0.519 5.159 4.640 -0.001 0.000 0.237 129 D C -1.135 175.130 176.300 -0.057 0.000 1.123 129 D CA -0.068 53.908 54.000 -0.041 0.000 0.856 129 D CB 2.241 43.007 40.800 -0.056 0.000 1.552 129 D HN 0.447 nan 8.370 nan 0.000 0.480 130 I N 1.571 122.098 120.570 -0.071 0.000 2.433 130 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 130 I C -0.490 175.502 176.117 -0.207 0.000 1.001 130 I CA -0.858 60.356 61.300 -0.143 0.000 1.119 130 I CB 2.143 40.054 38.000 -0.148 0.000 1.289 130 I HN -0.054 nan 8.210 nan 0.000 0.438 131 V N 5.461 125.256 119.914 -0.199 0.000 2.444 131 V HA 0.312 4.432 4.120 -0.001 0.000 0.294 131 V C -0.655 175.387 176.094 -0.086 0.000 1.022 131 V CA -0.693 61.518 62.300 -0.148 0.000 0.850 131 V CB 1.408 33.195 31.823 -0.060 0.000 0.992 131 V HN 0.626 nan 8.190 nan 0.000 0.426 132 H N 4.957 124.084 119.070 0.095 0.000 2.594 132 H HA 0.459 5.014 4.556 -0.001 0.000 0.304 132 H C -0.404 174.965 175.328 0.068 0.000 1.068 132 H CA -0.781 55.330 56.048 0.105 0.000 1.308 132 H CB 1.134 30.934 29.762 0.064 0.000 1.409 132 H HN 0.399 nan 8.280 nan 0.000 0.460 133 I N 3.869 124.553 120.570 0.190 0.000 2.297 133 I HA 0.049 4.218 4.170 -0.001 0.000 0.291 133 I C 1.018 177.171 176.117 0.061 0.000 1.033 133 I CA -0.024 61.343 61.300 0.111 0.000 1.253 133 I CB 0.205 38.265 38.000 0.100 0.000 1.396 133 I HN 0.672 nan 8.210 nan 0.000 0.476 134 S N 5.081 120.799 115.700 0.029 0.000 4.041 134 S HA 0.479 4.948 4.470 -0.001 0.000 0.194 134 S C -0.219 174.355 174.600 -0.044 0.000 0.942 134 S CA -0.271 57.900 58.200 -0.049 0.000 1.642 134 S CB 1.432 64.605 63.200 -0.046 0.000 0.665 134 S HN 0.624 nan 8.310 nan 0.000 0.698 135 D N -0.841 119.538 120.400 -0.034 0.000 2.812 135 D HA 0.204 4.843 4.640 -0.001 0.000 0.210 135 D C -0.978 175.339 176.300 0.028 0.000 1.260 135 D CA -0.301 53.713 54.000 0.023 0.000 0.817 135 D CB 1.986 42.819 40.800 0.056 0.000 1.694 135 D HN 0.349 nan 8.370 nan 0.000 0.530 136 D N 1.890 122.320 120.400 0.050 0.000 2.354 136 D HA -0.135 4.504 4.640 -0.001 0.000 0.216 136 D C 1.786 178.122 176.300 0.060 0.000 0.970 136 D CA 0.869 54.893 54.000 0.041 0.000 0.905 136 D CB 0.292 41.120 40.800 0.046 0.000 0.903 136 D HN 0.128 nan 8.370 nan 0.000 0.508 137 V N 0.221 120.193 119.914 0.097 0.000 2.568 137 V HA -0.243 3.876 4.120 -0.001 0.000 0.253 137 V C 2.310 178.452 176.094 0.080 0.000 1.072 137 V CA 2.534 64.908 62.300 0.123 0.000 1.084 137 V CB -0.937 31.011 31.823 0.208 0.000 0.676 137 V HN 0.568 nan 8.190 nan 0.000 0.469 138 T N -1.932 112.645 114.554 0.039 0.000 2.849 138 T HA -0.263 4.086 4.350 -0.001 0.000 0.270 138 T C 1.905 176.617 174.700 0.019 0.000 1.066 138 T CA 1.584 63.693 62.100 0.016 0.000 1.130 138 T CB -0.546 68.314 68.868 -0.013 0.000 0.864 138 T HN 0.563 nan 8.240 nan 0.000 0.481 139 R N 1.025 121.535 120.500 0.018 0.000 2.083 139 R HA 0.036 4.375 4.340 -0.001 0.000 0.237 139 R C 2.658 178.975 176.300 0.028 0.000 1.137 139 R CA 1.693 57.800 56.100 0.012 0.000 0.951 139 R CB -0.209 30.090 30.300 -0.002 0.000 0.851 139 R HN 0.403 nan 8.270 nan 0.000 0.434 140 K N -0.246 120.181 120.400 0.045 0.000 2.334 140 K HA 0.067 4.386 4.320 -0.001 0.000 0.195 140 K C 0.163 176.793 176.600 0.049 0.000 1.045 140 K CA 0.662 56.979 56.287 0.049 0.000 1.004 140 K CB 0.644 33.182 32.500 0.062 0.000 0.837 140 K HN 0.288 nan 8.250 nan 0.000 0.510 141 G N 0.329 109.162 108.800 0.056 0.000 2.781 141 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.683 141 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.683 141 G C -0.949 174.000 174.900 0.082 0.000 1.390 141 G CA -0.202 44.933 45.100 0.059 0.000 0.850 141 G HN 0.186 nan 8.290 nan 0.000 0.557 142 S N -1.022 114.730 115.700 0.086 0.000 2.672 142 S HA 0.641 5.110 4.470 -0.001 0.000 0.291 142 S C 1.192 175.812 174.600 0.033 0.000 1.145 142 S CA 0.864 59.122 58.200 0.096 0.000 1.013 142 S CB 1.532 64.853 63.200 0.202 0.000 1.017 142 S HN 2.025 nan 8.310 nan 0.000 0.487 143 S N 4.198 119.900 115.700 0.003 0.000 2.383 143 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 143 S C 1.596 176.146 174.600 -0.084 0.000 1.030 143 S CA 1.567 59.748 58.200 -0.031 0.000 1.002 143 S CB -0.214 62.971 63.200 -0.026 0.000 0.829 143 S HN 0.788 nan 8.310 nan 0.000 0.467 144 K N -0.473 119.825 120.400 -0.170 0.000 2.067 144 K HA 0.051 4.370 4.320 -0.001 0.000 0.203 144 K C 0.462 176.858 176.600 -0.339 0.000 1.048 144 K CA 0.794 56.869 56.287 -0.354 0.000 0.954 144 K CB -0.131 31.957 32.500 -0.686 0.000 0.737 144 K HN 0.466 nan 8.250 nan 0.000 0.444 145 H N 0.984 120.113 119.070 0.098 0.000 2.423 145 H HA 0.190 4.746 4.556 -0.001 0.000 0.227 145 H C 1.165 176.551 175.328 0.098 0.000 1.596 145 H CA -0.071 56.063 56.048 0.143 0.000 1.207 145 H CB -0.115 29.821 29.762 0.289 0.000 1.595 145 H HN 0.147 nan 8.280 nan 0.000 0.534 146 I N 0.301 120.894 120.570 0.038 0.000 2.163 146 I HA -0.235 3.934 4.170 -0.001 0.000 0.240 146 I C 2.535 178.564 176.117 -0.146 0.000 1.081 146 I CA 1.292 62.562 61.300 -0.049 0.000 1.353 146 I CB -0.157 37.773 38.000 -0.116 0.000 1.054 146 I HN 0.365 nan 8.210 nan 0.000 0.407 147 A N 0.273 122.899 122.820 -0.323 0.000 1.877 147 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 147 A C 2.323 179.831 177.584 -0.126 0.000 1.186 147 A CA 1.580 53.198 52.037 -0.699 0.000 0.620 147 A CB -1.143 17.293 19.000 -0.941 0.000 0.822 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 Y N -0.067 120.200 120.300 -0.055 0.000 2.081 148 Y HA -0.321 4.228 4.550 -0.001 0.000 0.280 148 Y C 2.737 178.714 175.900 0.129 0.000 1.163 148 Y CA 1.745 59.910 58.100 0.108 0.000 1.135 148 Y CB -0.978 37.571 38.460 0.147 0.000 0.970 148 Y HN 0.417 nan 8.280 nan 0.000 0.498 149 C N 0.628 119.999 119.300 0.117 0.000 2.413 149 C HA -0.154 4.306 4.460 -0.001 0.000 0.276 149 C C 2.993 177.966 174.990 -0.027 0.000 1.236 149 C CA 1.642 60.661 59.018 0.002 0.000 1.735 149 C CB -1.866 25.942 27.740 0.113 0.000 2.031 149 C HN 0.740 nan 8.230 nan 0.000 0.474 150 A N 0.308 123.149 122.820 0.034 0.000 1.940 150 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 150 A C 2.357 180.032 177.584 0.152 0.000 1.176 150 A CA 2.884 54.984 52.037 0.106 0.000 0.631 150 A CB -1.400 17.710 19.000 0.183 0.000 0.814 150 A HN 0.824 nan 8.150 nan 0.000 0.446 151 T N -2.638 112.041 114.554 0.207 0.000 2.821 151 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 151 T C 1.826 176.550 174.700 0.040 0.000 1.046 151 T CA 1.399 63.633 62.100 0.222 0.000 1.139 151 T CB -0.178 68.924 68.868 0.389 0.000 0.871 151 T HN 0.286 nan 8.240 nan 0.000 0.454 152 K N 1.575 121.887 120.400 -0.147 0.000 2.103 152 K HA 0.263 4.582 4.320 -0.001 0.000 0.204 152 K C 2.734 179.262 176.600 -0.120 0.000 1.052 152 K CA 1.260 57.394 56.287 -0.255 0.000 0.945 152 K CB -0.954 31.286 32.500 -0.433 0.000 0.722 152 K HN 0.519 nan 8.250 nan 0.000 0.443 153 A N 1.015 123.796 122.820 -0.065 0.000 1.933 153 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 153 A C 2.446 180.018 177.584 -0.021 0.000 1.175 153 A CA 2.019 54.039 52.037 -0.028 0.000 0.628 153 A CB -1.018 17.980 19.000 -0.003 0.000 0.814 153 A HN 0.369 nan 8.150 nan 0.000 0.444 154 G N -0.105 108.694 108.800 -0.002 0.000 2.418 154 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 154 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 154 G C 1.473 176.342 174.900 -0.053 0.000 1.158 154 G CA 1.198 46.294 45.100 -0.005 0.000 0.771 154 G HN 0.504 nan 8.290 nan 0.000 0.545 155 L N 0.849 122.025 121.223 -0.079 0.000 2.042 155 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 155 L C 2.582 179.355 176.870 -0.162 0.000 1.076 155 L CA 2.189 56.928 54.840 -0.168 0.000 0.749 155 L CB -0.734 41.230 42.059 -0.157 0.000 0.893 155 L HN 0.386 nan 8.230 nan 0.000 0.432 156 E N -1.203 118.953 120.200 -0.075 0.000 2.153 156 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 156 E C 2.245 178.841 176.600 -0.006 0.000 0.988 156 E CA 1.157 57.546 56.400 -0.019 0.000 0.811 156 E CB -0.202 29.491 29.700 -0.011 0.000 0.746 156 E HN 0.574 nan 8.360 nan 0.000 0.466 157 S N 0.775 116.458 115.700 -0.028 0.000 2.382 157 S HA -0.105 4.364 4.470 -0.001 0.000 0.228 157 S C 1.993 176.585 174.600 -0.014 0.000 1.027 157 S CA 0.671 58.858 58.200 -0.023 0.000 0.991 157 S CB -0.158 63.020 63.200 -0.036 0.000 0.823 157 S HN 0.190 nan 8.310 nan 0.000 0.469 158 L N 0.920 122.125 121.223 -0.030 0.000 2.187 158 L HA -0.117 4.222 4.340 -0.001 0.000 0.213 158 L C 2.681 179.699 176.870 0.247 0.000 1.100 158 L CA 1.487 56.364 54.840 0.061 0.000 0.765 158 L CB -1.331 40.703 42.059 -0.042 0.000 0.904 158 L HN 0.354 nan 8.230 nan 0.000 0.437 159 T N 0.501 115.189 114.554 0.224 0.000 2.674 159 T HA -0.165 4.184 4.350 -0.001 0.000 0.265 159 T C 2.002 176.796 174.700 0.155 0.000 1.039 159 T CA 1.294 63.579 62.100 0.309 0.000 1.150 159 T CB -0.277 68.746 68.868 0.258 0.000 0.864 159 T HN 0.208 nan 8.240 nan 0.000 0.427 160 L N 0.749 122.019 121.223 0.078 0.000 2.012 160 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 160 L C 2.904 179.771 176.870 -0.005 0.000 1.073 160 L CA 1.202 56.058 54.840 0.026 0.000 0.748 160 L CB -0.660 41.400 42.059 0.002 0.000 0.891 160 L HN 0.247 nan 8.230 nan 0.000 0.431 161 S N -0.541 115.135 115.700 -0.040 0.000 2.357 161 S HA -0.074 4.395 4.470 -0.001 0.000 0.221 161 S C 1.763 176.224 174.600 -0.231 0.000 1.031 161 S CA 1.112 59.222 58.200 -0.151 0.000 0.982 161 S CB -0.311 62.748 63.200 -0.235 0.000 0.853 161 S HN 0.204 nan 8.310 nan 0.000 0.458 162 F N 2.028 121.877 119.950 -0.168 0.000 2.293 162 F HA 0.066 4.592 4.527 -0.001 0.000 0.300 162 F C 2.466 178.121 175.800 -0.243 0.000 1.086 162 F CA 0.465 58.231 58.000 -0.391 0.000 1.375 162 F CB -0.734 37.998 39.000 -0.447 0.000 1.045 162 F HN 0.160 nan 8.300 nan 0.000 0.516 163 A N 0.164 123.031 122.820 0.078 0.000 1.908 163 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 163 A C 2.454 180.067 177.584 0.048 0.000 1.181 163 A CA 1.963 54.039 52.037 0.065 0.000 0.627 163 A CB -1.277 17.748 19.000 0.041 0.000 0.818 163 A HN 0.308 nan 8.150 nan 0.000 0.445 164 A N -0.636 122.187 122.820 0.005 0.000 1.873 164 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 164 A C 2.289 179.891 177.584 0.029 0.000 1.186 164 A CA 1.701 53.739 52.037 0.002 0.000 0.616 164 A CB -0.494 18.488 19.000 -0.030 0.000 0.823 164 A HN 0.537 nan 8.150 nan 0.000 0.442 165 R N -1.790 118.709 120.500 -0.003 0.000 2.066 165 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 165 R C 1.278 177.778 176.300 0.333 0.000 1.131 165 R CA 1.566 57.715 56.100 0.083 0.000 0.955 165 R CB -0.243 30.026 30.300 -0.051 0.000 0.851 165 R HN 0.453 nan 8.270 nan 0.000 0.432 166 F N 0.550 120.555 119.950 0.092 0.000 2.765 166 F HA 0.348 4.875 4.527 -0.001 0.000 0.302 166 F C 0.944 176.768 175.800 0.040 0.000 1.111 166 F CA -0.672 57.374 58.000 0.078 0.000 1.359 166 F CB -0.740 38.324 39.000 0.106 0.000 1.097 166 F HN -0.009 nan 8.300 nan 0.000 0.577 167 A N 1.901 124.848 122.820 0.210 0.000 2.425 167 A HA 0.302 4.622 4.320 -0.001 0.000 0.242 167 A C -0.936 176.698 177.584 0.084 0.000 1.077 167 A CA -0.657 51.446 52.037 0.111 0.000 0.781 167 A CB -0.311 18.728 19.000 0.065 0.000 1.020 167 A HN 0.070 nan 8.150 nan 0.000 0.494 168 P HA 0.084 nan 4.420 nan 0.000 0.249 168 P C 0.874 178.195 177.300 0.035 0.000 1.229 168 P CA 0.490 63.615 63.100 0.042 0.000 0.788 168 P CB 0.173 31.893 31.700 0.033 0.000 1.072 169 L N -0.883 120.356 121.223 0.028 0.000 2.341 169 L HA 0.101 4.441 4.340 -0.001 0.000 0.214 169 L C 0.607 177.477 176.870 0.001 0.000 1.115 169 L CA 0.544 55.385 54.840 0.000 0.000 0.820 169 L CB 0.128 42.167 42.059 -0.033 0.000 0.944 169 L HN -0.231 nan 8.230 nan 0.000 0.452 170 V N 0.172 120.109 119.914 0.038 0.000 2.531 170 V HA 0.248 4.367 4.120 -0.001 0.000 0.301 170 V C -0.376 175.772 176.094 0.089 0.000 1.034 170 V CA -1.045 61.288 62.300 0.055 0.000 0.865 170 V CB 1.860 33.731 31.823 0.080 0.000 0.995 170 V HN 0.078 nan 8.190 nan 0.000 0.424 171 K N 3.059 123.484 120.400 0.040 0.000 2.205 171 K HA 0.714 5.033 4.320 -0.001 0.000 0.279 171 K C -1.047 175.563 176.600 0.016 0.000 1.027 171 K CA -0.498 55.800 56.287 0.020 0.000 0.932 171 K CB 1.837 34.327 32.500 -0.016 0.000 1.032 171 K HN 0.443 nan 8.250 nan 0.000 0.466 172 V N 3.691 123.614 119.914 0.015 0.000 2.482 172 V HA 0.337 4.457 4.120 -0.001 0.000 0.295 172 V C -0.554 175.528 176.094 -0.020 0.000 1.026 172 V CA -0.940 61.350 62.300 -0.017 0.000 0.856 172 V CB 1.373 33.219 31.823 0.039 0.000 1.001 172 V HN 0.816 nan 8.190 nan 0.000 0.424 173 N N 2.113 120.780 118.700 -0.055 0.000 2.774 173 N HA 0.725 5.464 4.740 -0.001 0.000 0.264 173 N C -0.398 175.114 175.510 0.004 0.000 1.415 173 N CA -0.403 52.644 53.050 -0.005 0.000 0.815 173 N CB 2.892 41.379 38.487 0.001 0.000 1.514 173 N HN 0.784 nan 8.380 nan 0.000 0.523 174 G N -0.080 108.754 108.800 0.057 0.000 2.533 174 G HA2 0.758 4.717 3.960 -0.001 0.000 0.304 174 G HA3 0.758 4.717 3.960 -0.001 0.000 0.304 174 G C -1.027 173.914 174.900 0.068 0.000 1.263 174 G CA -0.455 44.696 45.100 0.086 0.000 0.964 174 G HN 0.397 nan 8.290 nan 0.000 0.479 175 I N 0.674 121.286 120.570 0.070 0.000 2.436 175 I HA 0.534 4.703 4.170 -0.001 0.000 0.289 175 I C 0.102 176.248 176.117 0.050 0.000 1.010 175 I CA -0.988 60.346 61.300 0.057 0.000 1.098 175 I CB 2.418 40.454 38.000 0.060 0.000 1.266 175 I HN 0.543 nan 8.210 nan 0.000 0.434 176 A N 8.193 131.033 122.820 0.034 0.000 2.644 176 A HA 0.700 5.019 4.320 -0.001 0.000 0.343 176 A C -2.693 174.908 177.584 0.029 0.000 1.324 176 A CA -1.461 50.590 52.037 0.024 0.000 0.846 176 A CB -0.128 18.876 19.000 0.007 0.000 1.128 176 A HN 0.310 nan 8.150 nan 0.000 0.484 177 P HA 0.378 nan 4.420 nan 0.000 0.284 177 P C 0.014 177.349 177.300 0.059 0.000 1.258 177 P CA -0.422 62.706 63.100 0.047 0.000 0.824 177 P CB 1.379 33.110 31.700 0.052 0.000 1.038 178 A N 3.566 126.419 122.820 0.056 0.000 3.048 178 A HA 0.184 4.503 4.320 -0.001 0.000 0.264 178 A C 0.825 178.463 177.584 0.091 0.000 1.796 178 A CA -0.168 51.913 52.037 0.073 0.000 1.445 178 A CB -1.644 17.386 19.000 0.051 0.000 1.074 178 A HN 0.452 nan 8.150 nan 0.000 0.621 189 A N -0.359 122.480 122.820 0.032 0.000 1.865 189 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 189 A C 2.036 179.647 177.584 0.045 0.000 1.191 189 A CA 2.261 54.318 52.037 0.033 0.000 0.623 189 A CB -1.163 17.864 19.000 0.045 0.000 0.826 189 A HN 1.525 nan 8.150 nan 0.000 0.444 190 Y N 0.752 121.029 120.300 -0.039 0.000 2.151 190 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 190 Y C 2.401 178.275 175.900 -0.044 0.000 1.166 190 Y CA 2.217 60.292 58.100 -0.041 0.000 1.163 190 Y CB -0.374 38.040 38.460 -0.076 0.000 0.974 190 Y HN 0.257 nan 8.280 nan 0.000 0.511 191 R N 0.301 120.547 120.500 -0.424 0.000 2.066 191 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 191 R C 2.634 178.775 176.300 -0.265 0.000 1.131 191 R CA 1.204 57.030 56.100 -0.456 0.000 0.955 191 R CB -0.802 29.364 30.300 -0.223 0.000 0.851 191 R HN 0.487 nan 8.270 nan 0.000 0.432 192 A N 1.678 124.409 122.820 -0.149 0.000 1.908 192 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 192 A C 2.011 179.539 177.584 -0.094 0.000 1.181 192 A CA 1.683 53.663 52.037 -0.096 0.000 0.627 192 A CB -0.798 18.170 19.000 -0.054 0.000 0.818 192 A HN 0.387 nan 8.150 nan 0.000 0.445 193 N N 0.158 118.801 118.700 -0.095 0.000 2.106 193 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 193 N C 1.979 177.431 175.510 -0.097 0.000 1.029 193 N CA 1.505 54.514 53.050 -0.069 0.000 0.848 193 N CB -0.229 38.241 38.487 -0.028 0.000 1.007 193 N HN 0.372 nan 8.380 nan 0.000 0.423 194 A N 1.466 124.174 122.820 -0.187 0.000 1.902 194 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 194 A C 2.204 179.711 177.584 -0.129 0.000 1.181 194 A CA 0.939 52.865 52.037 -0.186 0.000 0.623 194 A CB -0.806 17.970 19.000 -0.373 0.000 0.818 194 A HN 0.373 nan 8.150 nan 0.000 0.443 195 L N -0.046 121.094 121.223 -0.140 0.000 2.012 195 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 195 L C 2.682 179.514 176.870 -0.063 0.000 1.073 195 L CA 2.370 57.154 54.840 -0.093 0.000 0.748 195 L CB -0.897 41.108 42.059 -0.090 0.000 0.891 195 L HN 0.349 nan 8.230 nan 0.000 0.431 196 A N -0.885 121.900 122.820 -0.058 0.000 1.978 196 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 196 A C 2.269 179.833 177.584 -0.034 0.000 1.170 196 A CA 1.927 53.939 52.037 -0.041 0.000 0.636 196 A CB -0.553 18.426 19.000 -0.036 0.000 0.810 196 A HN 0.547 nan 8.150 nan 0.000 0.448 197 K N 0.670 121.048 120.400 -0.036 0.000 2.432 197 K HA 0.007 4.327 4.320 -0.001 0.000 0.196 197 K C 0.779 177.366 176.600 -0.021 0.000 1.038 197 K CA 0.595 56.868 56.287 -0.023 0.000 0.986 197 K CB -0.077 32.414 32.500 -0.014 0.000 0.782 197 K HN 0.628 nan 8.250 nan 0.000 0.485 198 S N -0.211 115.472 115.700 -0.028 0.000 2.592 198 S HA 0.326 4.796 4.470 -0.001 0.000 0.271 198 S C 1.125 175.708 174.600 -0.029 0.000 1.326 198 S CA -0.321 57.866 58.200 -0.022 0.000 1.024 198 S CB 1.847 65.033 63.200 -0.023 0.000 0.921 198 S HN 0.152 nan 8.310 nan 0.000 0.527 199 A N 2.206 125.005 122.820 -0.034 0.000 1.897 199 A HA 0.145 4.464 4.320 -0.001 0.000 0.215 199 A C 2.036 179.602 177.584 -0.030 0.000 1.181 199 A CA 0.841 52.853 52.037 -0.041 0.000 0.620 199 A CB -0.829 18.135 19.000 -0.061 0.000 0.821 199 A HN 0.853 nan 8.150 nan 0.000 0.443 200 L N -1.265 119.943 121.223 -0.024 0.000 2.341 200 L HA 0.147 4.486 4.340 -0.001 0.000 0.214 200 L C 1.701 178.559 176.870 -0.020 0.000 1.115 200 L CA 0.554 55.383 54.840 -0.019 0.000 0.820 200 L CB -0.416 41.636 42.059 -0.013 0.000 0.944 200 L HN 0.573 nan 8.230 nan 0.000 0.452 201 G N 1.922 110.708 108.800 -0.024 0.000 2.221 201 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.265 201 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.265 201 G C 0.166 175.051 174.900 -0.026 0.000 1.041 201 G CA 0.700 45.784 45.100 -0.027 0.000 0.807 201 G HN 0.508 nan 8.290 nan 0.000 0.502 202 I N -3.799 116.756 120.570 -0.025 0.000 2.740 202 I HA 0.803 4.973 4.170 -0.001 0.000 0.303 202 I C -0.189 175.909 176.117 -0.031 0.000 1.044 202 I CA -1.542 59.743 61.300 -0.025 0.000 1.064 202 I CB 1.805 39.795 38.000 -0.018 0.000 1.249 202 I HN -0.007 nan 8.210 nan 0.000 0.433 203 E N 5.561 125.740 120.200 -0.034 0.000 2.194 203 E HA 0.341 4.690 4.350 -0.001 0.000 0.284 203 E C -2.266 174.313 176.600 -0.034 0.000 1.035 203 E CA -1.616 54.760 56.400 -0.041 0.000 0.836 203 E CB 0.599 30.272 29.700 -0.045 0.000 1.070 203 E HN 0.486 nan 8.360 nan 0.000 0.401 204 P HA 0.177 nan 4.420 nan 0.000 0.277 204 P C -0.246 177.030 177.300 -0.040 0.000 1.240 204 P CA -0.474 62.610 63.100 -0.026 0.000 0.798 204 P CB 1.221 32.912 31.700 -0.015 0.000 0.979 205 G N -0.179 108.590 108.800 -0.052 0.000 2.491 205 G HA2 0.441 4.401 3.960 -0.001 0.000 0.327 205 G HA3 0.441 4.401 3.960 -0.001 0.000 0.327 205 G C 0.917 175.746 174.900 -0.118 0.000 1.189 205 G CA -0.286 44.756 45.100 -0.097 0.000 0.956 205 G HN 0.464 nan 8.290 nan 0.000 0.491 206 A N -0.402 122.293 122.820 -0.209 0.000 2.131 206 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 206 A C 1.976 179.498 177.584 -0.105 0.000 1.158 206 A CA 2.096 54.032 52.037 -0.168 0.000 0.665 206 A CB -0.352 18.540 19.000 -0.180 0.000 0.795 206 A HN 0.700 nan 8.150 nan 0.000 0.460 207 E N 0.414 120.479 120.200 -0.225 0.000 2.160 207 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 207 E C 1.871 178.582 176.600 0.184 0.000 0.991 207 E CA 1.689 58.173 56.400 0.140 0.000 0.810 207 E CB -0.604 29.177 29.700 0.135 0.000 0.742 207 E HN 0.615 nan 8.360 nan 0.000 0.466 208 V N -0.784 119.180 119.914 0.083 0.000 2.392 208 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 208 V C 2.071 178.219 176.094 0.091 0.000 1.059 208 V CA 1.724 64.068 62.300 0.073 0.000 1.051 208 V CB -0.599 31.245 31.823 0.035 0.000 0.658 208 V HN 0.201 nan 8.190 nan 0.000 0.455 209 I N -0.507 120.131 120.570 0.113 0.000 2.353 209 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 209 I C 2.516 178.729 176.117 0.160 0.000 1.119 209 I CA 1.666 63.038 61.300 0.120 0.000 1.417 209 I CB -1.608 36.464 38.000 0.119 0.000 1.078 209 I HN 0.473 nan 8.210 nan 0.000 0.421 210 Y N 2.524 122.901 120.300 0.130 0.000 2.165 210 Y HA -0.262 4.288 4.550 -0.001 0.000 0.286 210 Y C 2.654 178.620 175.900 0.110 0.000 1.155 210 Y CA 1.747 59.917 58.100 0.118 0.000 1.164 210 Y CB -0.203 38.341 38.460 0.140 0.000 0.978 210 Y HN 0.173 nan 8.280 nan 0.000 0.513 211 Q N -0.216 119.580 119.800 -0.005 0.000 2.084 211 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 211 Q C 2.466 178.439 176.000 -0.046 0.000 0.978 211 Q CA 1.705 57.472 55.803 -0.061 0.000 0.844 211 Q CB -0.645 28.123 28.738 0.049 0.000 0.898 211 Q HN 0.473 nan 8.270 nan 0.000 0.426 212 S N 1.309 117.011 115.700 0.003 0.000 2.368 212 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 212 S C 1.927 176.555 174.600 0.048 0.000 1.030 212 S CA 0.947 59.176 58.200 0.050 0.000 0.999 212 S CB -0.329 62.900 63.200 0.049 0.000 0.844 212 S HN 0.237 nan 8.310 nan 0.000 0.459 213 L N 2.148 123.350 121.223 -0.034 0.000 2.042 213 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 213 L C 2.340 179.134 176.870 -0.128 0.000 1.076 213 L CA 1.701 56.498 54.840 -0.070 0.000 0.749 213 L CB -0.442 41.578 42.059 -0.065 0.000 0.893 213 L HN 0.101 nan 8.230 nan 0.000 0.432 214 R N -1.551 118.797 120.500 -0.253 0.000 2.081 214 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 214 R C 2.249 178.520 176.300 -0.049 0.000 1.131 214 R CA 1.787 57.769 56.100 -0.197 0.000 0.960 214 R CB -0.953 29.176 30.300 -0.286 0.000 0.856 214 R HN 0.495 nan 8.270 nan 0.000 0.436 215 Y N 1.687 121.928 120.300 -0.099 0.000 2.128 215 Y HA -0.200 4.350 4.550 -0.001 0.000 0.284 215 Y C 2.109 177.990 175.900 -0.031 0.000 1.154 215 Y CA 1.512 59.584 58.100 -0.047 0.000 1.149 215 Y CB -0.488 37.952 38.460 -0.033 0.000 0.976 215 Y HN -0.072 nan 8.280 nan 0.000 0.505 216 L N -0.581 120.561 121.223 -0.135 0.000 2.027 216 L HA -0.234 4.105 4.340 -0.001 0.000 0.206 216 L C 2.525 179.287 176.870 -0.181 0.000 1.074 216 L CA 1.312 56.033 54.840 -0.198 0.000 0.745 216 L CB -0.706 41.327 42.059 -0.045 0.000 0.898 216 L HN 0.274 nan 8.230 nan 0.000 0.433 217 L N -0.409 120.743 121.223 -0.118 0.000 2.046 217 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 217 L C 1.872 178.694 176.870 -0.080 0.000 1.077 217 L CA 1.109 55.899 54.840 -0.084 0.000 0.747 217 L CB -0.537 41.483 42.059 -0.064 0.000 0.896 217 L HN 0.301 nan 8.230 nan 0.000 0.432 218 D N -0.586 119.754 120.400 -0.101 0.000 2.348 218 D HA -0.004 4.635 4.640 -0.001 0.000 0.211 218 D C 1.158 177.386 176.300 -0.121 0.000 0.998 218 D CA 0.341 54.296 54.000 -0.076 0.000 0.873 218 D CB 0.072 40.846 40.800 -0.044 0.000 0.925 218 D HN 0.286 nan 8.370 nan 0.000 0.524 219 S N -0.393 115.172 115.700 -0.226 0.000 2.603 219 S HA 0.266 4.735 4.470 -0.001 0.000 0.268 219 S C 1.254 175.792 174.600 -0.104 0.000 1.317 219 S CA -0.115 57.944 58.200 -0.235 0.000 1.012 219 S CB 1.614 64.549 63.200 -0.442 0.000 0.926 219 S HN 0.185 nan 8.310 nan 0.000 0.539 220 T N -2.975 111.559 114.554 -0.032 0.000 2.959 220 T HA 0.179 4.528 4.350 -0.001 0.000 0.254 220 T C 0.399 175.167 174.700 0.114 0.000 1.003 220 T CA -0.071 62.046 62.100 0.029 0.000 0.950 220 T CB -0.360 68.530 68.868 0.037 0.000 1.090 220 T HN 0.673 nan 8.240 nan 0.000 0.503 221 Y N 1.659 121.929 120.300 -0.050 0.000 2.706 221 Y HA 0.644 5.194 4.550 -0.001 0.000 0.255 221 Y C -0.741 175.149 175.900 -0.016 0.000 1.163 221 Y CA -1.529 56.558 58.100 -0.022 0.000 1.174 221 Y CB 0.747 39.203 38.460 -0.007 0.000 1.200 221 Y HN 0.021 nan 8.280 nan 0.000 0.544 222 V N 0.911 120.791 119.914 -0.057 0.000 2.407 222 V HA 0.576 4.696 4.120 -0.001 0.000 0.291 222 V C -0.184 175.861 176.094 -0.082 0.000 1.018 222 V CA -0.354 61.897 62.300 -0.082 0.000 0.842 222 V CB 1.545 33.332 31.823 -0.060 0.000 0.996 222 V HN 0.221 nan 8.190 nan 0.000 0.426 223 T N 2.636 117.138 114.554 -0.087 0.000 2.853 223 T HA 0.605 4.954 4.350 -0.001 0.000 0.311 223 T C 0.601 175.281 174.700 -0.033 0.000 1.307 223 T CA 0.721 62.792 62.100 -0.049 0.000 1.019 223 T CB 1.561 70.403 68.868 -0.043 0.000 1.264 223 T HN 1.625 nan 8.240 nan 0.000 0.497 224 G N 1.926 110.725 108.800 -0.002 0.000 2.155 224 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 224 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 224 G C 0.250 175.160 174.900 0.017 0.000 0.983 224 G CA 1.067 46.174 45.100 0.011 0.000 0.676 224 G HN 1.448 nan 8.290 nan 0.000 0.528 225 T N -2.436 112.132 114.554 0.023 0.000 2.952 225 T HA 0.755 5.104 4.350 -0.001 0.000 0.286 225 T C -0.293 174.435 174.700 0.046 0.000 1.024 225 T CA 0.189 62.310 62.100 0.034 0.000 1.029 225 T CB 2.640 71.537 68.868 0.047 0.000 1.094 225 T HN 0.440 nan 8.240 nan 0.000 0.515 226 T N 2.408 116.987 114.554 0.041 0.000 2.881 226 T HA 0.463 4.813 4.350 -0.001 0.000 0.291 226 T C -0.318 174.401 174.700 0.032 0.000 0.990 226 T CA -0.648 61.477 62.100 0.042 0.000 0.976 226 T CB 0.766 69.653 68.868 0.031 0.000 0.970 226 T HN 0.572 nan 8.240 nan 0.000 0.438 227 L N 2.998 124.246 121.223 0.042 0.000 2.319 227 L HA 0.364 4.704 4.340 -0.001 0.000 0.280 227 L C 0.610 177.482 176.870 0.004 0.000 1.099 227 L CA -0.397 54.458 54.840 0.024 0.000 0.828 227 L CB 0.712 42.796 42.059 0.041 0.000 1.150 227 L HN 0.581 nan 8.230 nan 0.000 0.442 228 T N 3.228 117.769 114.554 -0.021 0.000 2.743 228 T HA 0.338 4.688 4.350 -0.001 0.000 0.293 228 T C -0.006 174.688 174.700 -0.010 0.000 0.945 228 T CA -0.282 61.795 62.100 -0.037 0.000 1.030 228 T CB 1.060 69.863 68.868 -0.108 0.000 0.912 228 T HN 0.236 nan 8.240 nan 0.000 0.483 229 V N 5.824 125.743 119.914 0.008 0.000 2.276 229 V HA 0.361 4.481 4.120 -0.001 0.000 0.268 229 V C 0.319 176.432 176.094 0.031 0.000 1.032 229 V CA -0.813 61.500 62.300 0.021 0.000 0.810 229 V CB 0.386 32.223 31.823 0.025 0.000 1.060 229 V HN 0.977 nan 8.190 nan 0.000 0.446 230 N N 2.112 120.838 118.700 0.044 0.000 2.110 230 N HA 0.123 4.862 4.740 -0.001 0.000 0.230 230 N C 1.005 176.552 175.510 0.061 0.000 1.353 230 N CA 0.335 53.419 53.050 0.058 0.000 0.807 230 N CB 0.640 39.173 38.487 0.077 0.000 1.244 230 N HN 0.687 nan 8.380 nan 0.000 0.504 231 G N 0.460 109.288 108.800 0.046 0.000 2.233 231 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.270 231 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.270 231 G C 1.005 175.920 174.900 0.025 0.000 1.011 231 G CA 0.829 45.945 45.100 0.026 0.000 0.762 231 G HN 1.537 nan 8.290 nan 0.000 0.511 232 G N -0.833 108.007 108.800 0.068 0.000 2.176 232 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.252 232 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.252 232 G C 1.156 176.037 174.900 -0.032 0.000 1.024 232 G CA 1.245 46.343 45.100 -0.003 0.000 0.755 232 G HN 1.143 nan 8.290 nan 0.000 0.507 233 R N 0.375 120.925 120.500 0.084 0.000 2.119 233 R HA -0.238 4.102 4.340 -0.001 0.000 0.246 233 R C 2.380 178.721 176.300 0.068 0.000 1.146 233 R CA 2.214 58.355 56.100 0.069 0.000 0.962 233 R CB -0.560 29.797 30.300 0.095 0.000 0.863 233 R HN 0.840 nan 8.270 nan 0.000 0.442 234 H N -0.193 118.882 119.070 0.008 0.000 2.546 234 H HA -0.029 4.526 4.556 -0.001 0.000 0.277 234 H C 1.660 176.992 175.328 0.007 0.000 1.004 234 H CA 1.270 57.324 56.048 0.010 0.000 1.231 234 H CB -0.236 29.533 29.762 0.012 0.000 1.382 234 H HN 0.302 nan 8.280 nan 0.000 0.580 235 V N -1.792 117.865 119.914 -0.429 0.000 3.661 235 V HA 0.225 4.344 4.120 -0.001 0.000 0.271 235 V C 1.057 177.067 176.094 -0.140 0.000 1.315 235 V CA -0.141 61.983 62.300 -0.293 0.000 1.072 235 V CB -0.099 31.509 31.823 -0.358 0.000 0.830 235 V HN 0.084 nan 8.190 nan 0.000 0.443 236 K N 0.000 120.337 120.400 -0.105 0.000 2.780 236 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 236 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 236 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543