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_A 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 IAPALLXFXX XXXXXXXXXX XXXSALGIEP 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 58.213 58.200 0.022 0.000 1.107 5 S CB 0.000 63.206 63.200 0.010 0.000 0.593 6 A N 3.220 126.061 122.820 0.036 0.000 2.351 6 A HA 0.682 5.004 4.320 0.002 0.000 0.257 6 A C -2.588 175.026 177.584 0.050 0.000 1.087 6 A CA -1.059 50.996 52.037 0.030 0.000 0.798 6 A CB -0.179 18.831 19.000 0.016 0.000 1.033 6 A HN 0.380 nan 8.150 nan 0.000 0.488 7 P HA 0.369 nan 4.420 nan 0.000 0.276 7 P C -0.829 176.489 177.300 0.029 0.000 1.244 7 P CA -0.034 63.094 63.100 0.047 0.000 0.801 7 P CB 0.643 32.366 31.700 0.037 0.000 1.006 8 I N 1.633 122.215 120.570 0.019 0.000 2.354 8 I HA 0.211 4.383 4.170 0.002 0.000 0.292 8 I C 0.327 176.443 176.117 -0.001 0.000 0.989 8 I CA -1.063 60.224 61.300 -0.022 0.000 1.188 8 I CB 1.350 39.296 38.000 -0.090 0.000 1.342 8 I HN 0.183 nan 8.210 nan 0.000 0.457 9 L N 8.497 129.720 121.223 -0.001 0.000 2.290 9 L HA 0.522 4.863 4.340 0.002 0.000 0.284 9 L C -0.674 176.194 176.870 -0.003 0.000 1.078 9 L CA 0.125 54.984 54.840 0.032 0.000 0.815 9 L CB 1.017 43.117 42.059 0.068 0.000 1.162 9 L HN 0.541 nan 8.230 nan 0.000 0.435 10 I N 4.869 125.452 120.570 0.022 0.000 2.410 10 I HA 0.407 4.579 4.170 0.002 0.000 0.286 10 I C -0.072 176.059 176.117 0.023 0.000 1.009 10 I CA -0.182 61.122 61.300 0.007 0.000 1.111 10 I CB 1.546 39.551 38.000 0.008 0.000 1.262 10 I HN 0.848 nan 8.210 nan 0.000 0.443 11 T N 2.706 117.271 114.554 0.017 0.000 2.910 11 T HA 0.491 4.842 4.350 0.002 0.000 0.293 11 T C 0.910 175.580 174.700 -0.050 0.000 1.015 11 T CA 0.169 62.260 62.100 -0.015 0.000 1.094 11 T CB 1.285 70.227 68.868 0.124 0.000 0.968 11 T HN 1.359 nan 8.240 nan 0.000 0.521 12 G N 1.042 109.745 108.800 -0.161 0.000 2.338 12 G HA2 -0.008 3.954 3.960 0.002 0.000 0.296 12 G HA3 -0.008 3.954 3.960 0.002 0.000 0.296 12 G C 0.649 175.526 174.900 -0.038 0.000 1.040 12 G CA -0.028 44.992 45.100 -0.132 0.000 1.004 12 G HN 1.548 nan 8.290 nan 0.000 0.509 13 A N -0.170 122.646 122.820 -0.008 0.000 2.278 13 A HA 0.518 4.839 4.320 0.002 0.000 0.212 13 A C 2.270 179.869 177.584 0.026 0.000 1.213 13 A CA 1.552 53.599 52.037 0.017 0.000 0.840 13 A CB -0.190 18.826 19.000 0.027 0.000 0.866 13 A HN 1.688 nan 8.150 nan 0.000 0.489 14 S N -0.742 114.973 115.700 0.025 0.000 2.501 14 S HA 0.025 4.496 4.470 0.002 0.000 0.220 14 S C 0.751 175.345 174.600 -0.009 0.000 0.997 14 S CA -0.167 58.047 58.200 0.022 0.000 0.919 14 S CB -0.306 62.913 63.200 0.032 0.000 0.778 14 S HN 0.636 nan 8.310 nan 0.000 0.523 15 Q N 1.325 121.121 119.800 -0.007 0.000 2.432 15 Q HA 0.208 4.549 4.340 0.002 0.000 0.264 15 Q C 1.383 177.393 176.000 0.017 0.000 1.035 15 Q CA -0.253 55.549 55.803 -0.002 0.000 0.908 15 Q CB 0.532 29.274 28.738 0.008 0.000 1.280 15 Q HN 0.370 nan 8.270 nan 0.000 0.455 16 R N 1.487 122.001 120.500 0.023 0.000 2.115 16 R HA -0.239 4.103 4.340 0.002 0.000 0.239 16 R C 1.582 177.916 176.300 0.056 0.000 1.133 16 R CA 2.204 58.331 56.100 0.045 0.000 0.935 16 R CB -0.391 29.942 30.300 0.056 0.000 0.853 16 R HN 0.601 nan 8.270 nan 0.000 0.433 17 V N 0.248 120.176 119.914 0.023 0.000 2.358 17 V HA -0.147 3.975 4.120 0.002 0.000 0.246 17 V C 2.441 178.564 176.094 0.050 0.000 1.047 17 V CA 2.061 64.362 62.300 0.002 0.000 1.035 17 V CB -0.849 30.897 31.823 -0.127 0.000 0.658 17 V HN 0.716 nan 8.190 nan 0.000 0.452 18 G N -0.289 108.529 108.800 0.030 0.000 2.422 18 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 18 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 18 G C 1.568 176.490 174.900 0.035 0.000 1.146 18 G CA 1.087 46.206 45.100 0.032 0.000 0.769 18 G HN 0.434 nan 8.290 nan 0.000 0.547 19 L N 0.240 121.490 121.223 0.045 0.000 1.994 19 L HA -0.021 4.320 4.340 0.002 0.000 0.208 19 L C 2.514 179.402 176.870 0.030 0.000 1.071 19 L CA 2.651 57.514 54.840 0.038 0.000 0.745 19 L CB -1.048 41.044 42.059 0.055 0.000 0.892 19 L HN 0.403 nan 8.230 nan 0.000 0.431 20 H N -1.142 117.914 119.070 -0.024 0.000 2.319 20 H HA -0.196 4.361 4.556 0.002 0.000 0.299 20 H C 2.302 177.571 175.328 -0.099 0.000 1.092 20 H CA 2.478 58.494 56.048 -0.053 0.000 1.302 20 H CB -0.543 29.208 29.762 -0.019 0.000 1.373 20 H HN 0.500 nan 8.280 nan 0.000 0.497 21 C N 0.518 119.797 119.300 -0.035 0.000 2.413 21 C HA -0.070 4.392 4.460 0.002 0.000 0.276 21 C C 3.131 178.051 174.990 -0.117 0.000 1.236 21 C CA 1.032 60.027 59.018 -0.038 0.000 1.735 21 C CB -1.408 26.414 27.740 0.138 0.000 2.031 21 C HN 0.798 nan 8.230 nan 0.000 0.474 22 A N 0.431 123.208 122.820 -0.072 0.000 1.877 22 A HA -0.108 4.213 4.320 0.002 0.000 0.216 22 A C 2.117 179.627 177.584 -0.122 0.000 1.186 22 A CA 1.525 53.524 52.037 -0.063 0.000 0.620 22 A CB -0.650 18.336 19.000 -0.023 0.000 0.822 22 A HN 0.618 nan 8.150 nan 0.000 0.443 23 L N -1.066 120.052 121.223 -0.175 0.000 2.046 23 L HA -0.188 4.153 4.340 0.002 0.000 0.208 23 L C 2.855 179.525 176.870 -0.332 0.000 1.077 23 L CA 1.132 55.847 54.840 -0.209 0.000 0.747 23 L CB -0.493 41.455 42.059 -0.186 0.000 0.896 23 L HN 0.284 nan 8.230 nan 0.000 0.432 24 R N 0.088 120.245 120.500 -0.572 0.000 2.092 24 R HA -0.050 4.292 4.340 0.002 0.000 0.231 24 R C 2.239 178.197 176.300 -0.571 0.000 1.119 24 R CA 1.097 56.672 56.100 -0.875 0.000 0.970 24 R CB -0.672 28.599 30.300 -1.714 0.000 0.864 24 R HN 0.382 nan 8.270 nan 0.000 0.440 25 L N 0.519 121.598 121.223 -0.241 0.000 2.046 25 L HA -0.160 4.182 4.340 0.002 0.000 0.208 25 L C 2.480 179.436 176.870 0.144 0.000 1.077 25 L CA 1.092 56.004 54.840 0.120 0.000 0.747 25 L CB -0.484 41.620 42.059 0.074 0.000 0.896 25 L HN 0.101 nan 8.230 nan 0.000 0.432 26 L N -0.385 120.842 121.223 0.007 0.000 2.012 26 L HA -0.261 4.081 4.340 0.002 0.000 0.210 26 L C 2.654 179.515 176.870 -0.015 0.000 1.073 26 L CA 1.541 56.387 54.840 0.010 0.000 0.748 26 L CB -0.566 41.476 42.059 -0.030 0.000 0.891 26 L HN 0.343 nan 8.230 nan 0.000 0.431 27 E N -0.160 119.973 120.200 -0.110 0.000 2.130 27 E HA -0.266 4.085 4.350 0.002 0.000 0.196 27 E C 1.661 178.257 176.600 -0.006 0.000 0.998 27 E CA 1.462 57.785 56.400 -0.128 0.000 0.806 27 E CB -0.059 29.474 29.700 -0.279 0.000 0.738 27 E HN 0.650 nan 8.360 nan 0.000 0.459 28 H N -1.892 117.197 119.070 0.032 0.000 2.533 28 H HA 0.153 4.710 4.556 0.002 0.000 0.271 28 H C 0.985 176.280 175.328 -0.056 0.000 1.000 28 H CA -0.073 56.006 56.048 0.050 0.000 1.149 28 H CB 0.666 30.536 29.762 0.180 0.000 1.375 28 H HN 0.412 nan 8.280 nan 0.000 0.582 29 G N 0.614 109.449 108.800 0.059 0.000 2.175 29 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 29 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 29 G C -0.095 174.757 174.900 -0.079 0.000 0.982 29 G CA -0.397 44.681 45.100 -0.036 0.000 0.641 29 G HN 0.447 nan 8.290 nan 0.000 0.527 30 H N 0.716 119.824 119.070 0.064 0.000 2.629 30 H HA 0.348 4.905 4.556 0.002 0.000 0.357 30 H C 1.017 176.362 175.328 0.029 0.000 1.121 30 H CA 0.053 56.130 56.048 0.048 0.000 1.406 30 H CB 0.598 30.397 29.762 0.062 0.000 1.456 30 H HN 0.306 nan 8.280 nan 0.000 0.579 31 R N 1.193 121.786 120.500 0.156 0.000 2.390 31 R HA 0.367 4.708 4.340 0.002 0.000 0.291 31 R C -0.640 175.717 176.300 0.095 0.000 1.070 31 R CA -0.449 55.709 56.100 0.097 0.000 1.014 31 R CB 0.819 31.158 30.300 0.066 0.000 1.007 31 R HN 0.208 nan 8.270 nan 0.000 0.466 32 V N 4.921 124.875 119.914 0.067 0.000 2.709 32 V HA 0.444 4.566 4.120 0.002 0.000 0.308 32 V C -0.233 175.892 176.094 0.052 0.000 1.062 32 V CA -0.740 61.591 62.300 0.052 0.000 0.901 32 V CB 2.146 33.993 31.823 0.041 0.000 1.003 32 V HN 0.613 nan 8.190 nan 0.000 0.425 33 I N 5.376 125.982 120.570 0.059 0.000 2.441 33 I HA 0.606 4.777 4.170 0.002 0.000 0.295 33 I C -0.583 175.596 176.117 0.103 0.000 0.994 33 I CA -0.693 60.658 61.300 0.086 0.000 1.144 33 I CB 1.911 39.967 38.000 0.093 0.000 1.314 33 I HN 0.646 nan 8.210 nan 0.000 0.445 34 I N 2.683 123.329 120.570 0.126 0.000 2.693 34 I HA 0.688 4.859 4.170 0.002 0.000 0.303 34 I C 0.028 176.266 176.117 0.200 0.000 1.025 34 I CA -0.328 61.050 61.300 0.130 0.000 1.086 34 I CB 2.086 40.142 38.000 0.092 0.000 1.268 34 I HN 0.542 nan 8.210 nan 0.000 0.440 35 S N 3.829 119.598 115.700 0.115 0.000 2.608 35 S HA 0.828 5.299 4.470 0.002 0.000 0.291 35 S C -0.828 173.766 174.600 -0.010 0.000 1.146 35 S CA -0.458 57.744 58.200 0.004 0.000 1.043 35 S CB 1.039 63.989 63.200 -0.416 0.000 1.037 35 S HN 0.980 nan 8.310 nan 0.000 0.520 36 Y N -0.096 120.093 120.300 -0.185 0.000 2.562 36 Y HA 0.694 5.245 4.550 0.002 0.000 0.345 36 Y C 0.407 176.160 175.900 -0.244 0.000 1.045 36 Y CA -1.270 56.736 58.100 -0.156 0.000 1.028 36 Y CB 1.361 39.813 38.460 -0.013 0.000 1.297 36 Y HN 0.781 nan 8.280 nan 0.000 0.463 37 R N -0.279 120.093 120.500 -0.213 0.000 2.373 37 R HA 0.441 4.782 4.340 0.002 0.000 0.221 37 R C -0.873 175.513 176.300 0.142 0.000 0.893 37 R CA 0.156 56.102 56.100 -0.256 0.000 1.049 37 R CB 0.604 30.729 30.300 -0.293 0.000 1.119 37 R HN 0.598 nan 8.270 nan 0.000 0.535 38 T N 1.070 115.797 114.554 0.288 0.000 3.011 38 T HA 0.139 4.490 4.350 0.002 0.000 0.303 38 T C -1.428 173.507 174.700 0.392 0.000 0.997 38 T CA -0.691 61.588 62.100 0.298 0.000 1.007 38 T CB 2.217 71.172 68.868 0.145 0.000 1.017 38 T HN 0.037 nan 8.240 nan 0.000 0.443 39 E N 3.038 123.454 120.200 0.359 0.000 2.415 39 E HA 0.165 4.516 4.350 0.002 0.000 0.263 39 E C -0.402 176.306 176.600 0.180 0.000 0.995 39 E CA 0.605 57.117 56.400 0.187 0.000 0.915 39 E CB 0.228 30.015 29.700 0.144 0.000 0.951 39 E HN 0.685 nan 8.360 nan 0.000 0.449 40 H N 2.193 121.251 119.070 -0.019 0.000 3.024 40 H HA 0.301 4.859 4.556 0.002 0.000 0.324 40 H C -0.018 175.289 175.328 -0.035 0.000 1.347 40 H CA 0.003 56.046 56.048 -0.008 0.000 1.182 40 H CB 1.161 30.932 29.762 0.015 0.000 1.889 40 H HN 0.466 nan 8.280 nan 0.000 0.528 41 A N 1.865 124.300 122.820 -0.642 0.000 1.948 41 A HA -0.219 4.102 4.320 0.002 0.000 0.220 41 A C 2.279 179.774 177.584 -0.148 0.000 1.177 41 A CA 2.624 54.444 52.037 -0.362 0.000 0.636 41 A CB -0.907 17.861 19.000 -0.387 0.000 0.815 41 A HN 0.736 nan 8.150 nan 0.000 0.449 42 S N -0.441 115.282 115.700 0.038 0.000 2.399 42 S HA -0.119 4.352 4.470 0.002 0.000 0.231 42 S C 1.711 176.335 174.600 0.040 0.000 1.022 42 S CA 1.455 59.732 58.200 0.128 0.000 0.983 42 S CB -0.882 62.479 63.200 0.268 0.000 0.803 42 S HN 0.292 nan 8.310 nan 0.000 0.480 43 V N 2.068 121.989 119.914 0.013 0.000 2.379 43 V HA -0.130 3.991 4.120 0.002 0.000 0.245 43 V C 2.880 178.900 176.094 -0.124 0.000 1.044 43 V CA 2.157 64.388 62.300 -0.115 0.000 1.036 43 V CB -1.591 30.050 31.823 -0.303 0.000 0.664 43 V HN 0.565 nan 8.190 nan 0.000 0.453 44 T N -0.370 114.120 114.554 -0.107 0.000 2.720 44 T HA -0.265 4.086 4.350 0.002 0.000 0.268 44 T C 1.871 176.534 174.700 -0.062 0.000 1.037 44 T CA 1.938 63.986 62.100 -0.087 0.000 1.144 44 T CB -0.220 68.597 68.868 -0.084 0.000 0.864 44 T HN 0.648 nan 8.240 nan 0.000 0.444 45 E N 0.517 120.686 120.200 -0.051 0.000 2.077 45 E HA -0.122 4.230 4.350 0.002 0.000 0.193 45 E C 2.140 178.719 176.600 -0.034 0.000 0.989 45 E CA 0.936 57.314 56.400 -0.036 0.000 0.800 45 E CB -0.201 29.485 29.700 -0.022 0.000 0.746 45 E HN 0.442 nan 8.360 nan 0.000 0.452 46 L N 0.285 121.487 121.223 -0.034 0.000 2.046 46 L HA -0.173 4.169 4.340 0.002 0.000 0.208 46 L C 2.836 179.688 176.870 -0.029 0.000 1.077 46 L CA 1.263 56.085 54.840 -0.030 0.000 0.747 46 L CB -0.371 41.674 42.059 -0.023 0.000 0.896 46 L HN 0.079 nan 8.230 nan 0.000 0.432 47 R N -0.184 120.291 120.500 -0.042 0.000 2.083 47 R HA -0.208 4.133 4.340 0.002 0.000 0.237 47 R C 2.296 178.582 176.300 -0.025 0.000 1.137 47 R CA 1.655 57.735 56.100 -0.032 0.000 0.951 47 R CB -0.447 29.825 30.300 -0.047 0.000 0.851 47 R HN 0.494 nan 8.270 nan 0.000 0.434 48 Q N -0.122 119.660 119.800 -0.030 0.000 2.170 48 Q HA -0.075 4.267 4.340 0.002 0.000 0.203 48 Q C 1.933 177.920 176.000 -0.022 0.000 0.976 48 Q CA 1.409 57.197 55.803 -0.025 0.000 0.858 48 Q CB -0.016 28.705 28.738 -0.028 0.000 0.907 48 Q HN 0.360 nan 8.270 nan 0.000 0.433 49 A N -0.285 122.520 122.820 -0.024 0.000 2.167 49 A HA 0.240 4.561 4.320 0.002 0.000 0.214 49 A C 1.530 179.104 177.584 -0.017 0.000 1.151 49 A CA 1.036 53.058 52.037 -0.025 0.000 0.735 49 A CB -0.026 18.953 19.000 -0.035 0.000 0.802 49 A HN 0.468 nan 8.150 nan 0.000 0.467 50 G N -2.700 106.093 108.800 -0.011 0.000 2.205 50 G HA2 0.220 4.181 3.960 0.002 0.000 0.180 50 G HA3 0.220 4.181 3.960 0.002 0.000 0.180 50 G C 0.316 175.221 174.900 0.008 0.000 1.004 50 G CA 0.026 45.125 45.100 -0.001 0.000 0.670 50 G HN 1.380 nan 8.290 nan 0.000 0.496 51 A N 0.233 123.057 122.820 0.007 0.000 2.371 51 A HA 0.723 5.044 4.320 0.002 0.000 0.257 51 A C 0.577 178.177 177.584 0.028 0.000 1.089 51 A CA 0.039 52.088 52.037 0.020 0.000 0.794 51 A CB 1.042 20.052 19.000 0.018 0.000 1.029 51 A HN 1.069 nan 8.150 nan 0.000 0.488 52 V N 1.621 121.562 119.914 0.046 0.000 2.461 52 V HA 0.465 4.587 4.120 0.002 0.000 0.275 52 V C 0.730 176.882 176.094 0.097 0.000 1.047 52 V CA 0.229 62.565 62.300 0.061 0.000 0.955 52 V CB 0.899 32.758 31.823 0.061 0.000 0.988 52 V HN 1.048 nan 8.190 nan 0.000 0.471 53 A N 7.130 130.019 122.820 0.116 0.000 2.273 53 A HA 0.797 5.118 4.320 0.002 0.000 0.315 53 A C -0.717 177.083 177.584 0.361 0.000 1.256 53 A CA -0.492 51.666 52.037 0.202 0.000 0.851 53 A CB 0.392 19.415 19.000 0.039 0.000 1.172 53 A HN 0.789 nan 8.150 nan 0.000 0.508 54 L N 2.459 123.927 121.223 0.409 0.000 2.322 54 L HA 0.360 4.702 4.340 0.002 0.000 0.281 54 L C -0.386 176.618 176.870 0.223 0.000 1.014 54 L CA -0.901 54.150 54.840 0.351 0.000 0.815 54 L CB 1.472 43.723 42.059 0.320 0.000 1.247 54 L HN 0.793 nan 8.230 nan 0.000 0.421 55 Y N 1.841 122.086 120.300 -0.092 0.000 2.497 55 Y HA 0.456 5.007 4.550 0.002 0.000 0.334 55 Y C 0.409 176.232 175.900 -0.129 0.000 1.199 55 Y CA -0.110 57.680 58.100 -0.517 0.000 1.425 55 Y CB 1.235 39.481 38.460 -0.358 0.000 1.291 55 Y HN 0.543 nan 8.280 nan 0.000 0.562 56 G N 4.970 113.120 108.800 -1.083 0.000 2.668 56 G HA2 0.257 4.218 3.960 0.002 0.000 0.284 56 G HA3 0.257 4.218 3.960 0.002 0.000 0.284 56 G C -2.202 172.035 174.900 -1.104 0.000 1.456 56 G CA -0.784 43.833 45.100 -0.805 0.000 1.214 56 G HN 0.593 nan 8.290 nan 0.000 0.568 57 D N 2.460 122.481 120.400 -0.632 0.000 2.454 57 D HA 0.353 4.995 4.640 0.002 0.000 0.225 57 D C 0.147 176.483 176.300 0.059 0.000 1.081 57 D CA -0.861 52.942 54.000 -0.328 0.000 0.864 57 D CB 0.515 41.269 40.800 -0.077 0.000 1.040 57 D HN 0.092 nan 8.370 nan 0.000 0.517 58 F N 1.439 121.259 119.950 -0.216 0.000 2.692 58 F HA 0.040 4.568 4.527 0.002 0.000 0.303 58 F C 2.380 178.098 175.800 -0.137 0.000 1.114 58 F CA -0.178 57.718 58.000 -0.173 0.000 1.361 58 F CB -0.873 38.006 39.000 -0.201 0.000 1.063 58 F HN 0.354 nan 8.300 nan 0.000 0.550 59 S N -0.654 115.086 115.700 0.066 0.000 2.507 59 S HA -0.043 4.429 4.470 0.002 0.000 0.235 59 S C 0.788 175.401 174.600 0.021 0.000 0.988 59 S CA 0.414 58.625 58.200 0.019 0.000 0.944 59 S CB -1.113 62.094 63.200 0.012 0.000 0.762 59 S HN 0.351 nan 8.310 nan 0.000 0.526 60 C N -1.718 117.602 119.300 0.033 0.000 3.285 60 C HA 0.605 5.066 4.460 0.002 0.000 0.325 60 C C 1.054 176.058 174.990 0.024 0.000 1.304 60 C CA -0.538 58.498 59.018 0.030 0.000 1.319 60 C CB 1.159 28.923 27.740 0.041 0.000 1.640 60 C HN 0.376 nan 8.230 nan 0.000 0.477 61 E N 0.941 121.154 120.200 0.022 0.000 2.085 61 E HA -0.229 4.122 4.350 0.002 0.000 0.194 61 E C 1.890 178.505 176.600 0.025 0.000 0.994 61 E CA 2.627 59.038 56.400 0.017 0.000 0.801 61 E CB -0.005 29.717 29.700 0.035 0.000 0.743 61 E HN 0.948 nan 8.360 nan 0.000 0.453 62 T N -2.264 112.312 114.554 0.037 0.000 2.833 62 T HA -0.058 4.294 4.350 0.002 0.000 0.269 62 T C 1.968 176.708 174.700 0.066 0.000 1.054 62 T CA 1.129 63.255 62.100 0.043 0.000 1.135 62 T CB -0.703 68.190 68.868 0.042 0.000 0.869 62 T HN 0.238 nan 8.240 nan 0.000 0.466 63 G N 1.420 110.271 108.800 0.085 0.000 2.408 63 G HA2 0.150 4.112 3.960 0.002 0.000 0.217 63 G HA3 0.150 4.112 3.960 0.002 0.000 0.217 63 G C 0.816 175.820 174.900 0.175 0.000 1.150 63 G CA 0.119 45.300 45.100 0.135 0.000 0.776 63 G HN 0.545 nan 8.290 nan 0.000 0.542 67 F N 2.009 121.996 119.950 0.062 0.000 2.102 67 F HA -0.015 4.514 4.527 0.002 0.000 0.298 67 F C 1.819 177.646 175.800 0.046 0.000 1.105 67 F CA 2.329 60.383 58.000 0.090 0.000 1.239 67 F CB -0.239 38.891 39.000 0.217 0.000 0.991 67 F HN 0.225 nan 8.300 nan 0.000 0.474 68 I N 0.511 121.029 120.570 -0.086 0.000 2.208 68 I HA -0.329 3.842 4.170 0.002 0.000 0.245 68 I C 1.977 177.959 176.117 -0.224 0.000 1.097 68 I CA 1.611 62.790 61.300 -0.202 0.000 1.363 68 I CB -0.633 37.311 38.000 -0.094 0.000 1.051 68 I HN 0.134 nan 8.210 nan 0.000 0.413 69 D N 0.544 120.854 120.400 -0.150 0.000 2.117 69 D HA -0.167 4.474 4.640 0.002 0.000 0.197 69 D C 2.005 178.227 176.300 -0.129 0.000 0.987 69 D CA 1.078 55.011 54.000 -0.113 0.000 0.829 69 D CB -0.313 40.447 40.800 -0.066 0.000 0.961 69 D HN 0.172 nan 8.370 nan 0.000 0.460 70 L N 0.539 121.667 121.223 -0.159 0.000 2.017 70 L HA -0.100 4.241 4.340 0.002 0.000 0.208 70 L C 2.123 178.863 176.870 -0.218 0.000 1.073 70 L CA 1.237 55.987 54.840 -0.151 0.000 0.745 70 L CB -0.718 41.279 42.059 -0.103 0.000 0.894 70 L HN 0.008 nan 8.230 nan 0.000 0.432 71 L N -0.274 120.700 121.223 -0.415 0.000 2.042 71 L HA -0.241 4.100 4.340 0.002 0.000 0.210 71 L C 2.432 179.194 176.870 -0.181 0.000 1.076 71 L CA 1.907 56.529 54.840 -0.363 0.000 0.749 71 L CB -0.696 41.038 42.059 -0.542 0.000 0.893 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 K N -1.179 119.126 120.400 -0.159 0.000 2.211 72 K HA -0.106 4.215 4.320 0.002 0.000 0.203 72 K C 1.939 178.498 176.600 -0.067 0.000 1.050 72 K CA 1.537 57.769 56.287 -0.092 0.000 0.945 72 K CB -0.342 32.113 32.500 -0.075 0.000 0.732 72 K HN 0.644 nan 8.250 nan 0.000 0.451 73 T N -1.045 113.467 114.554 -0.070 0.000 2.915 73 T HA -0.180 4.171 4.350 0.002 0.000 0.269 73 T C 1.980 176.658 174.700 -0.036 0.000 1.071 73 T CA 1.100 63.173 62.100 -0.045 0.000 1.132 73 T CB 0.038 68.883 68.868 -0.037 0.000 0.878 73 T HN 0.051 nan 8.240 nan 0.000 0.479 74 Q N 1.289 121.062 119.800 -0.046 0.000 2.163 74 Q HA 0.202 4.543 4.340 0.002 0.000 0.198 74 Q C 0.825 176.813 176.000 -0.020 0.000 0.954 74 Q CA 1.048 56.835 55.803 -0.027 0.000 0.851 74 Q CB 0.026 28.747 28.738 -0.029 0.000 0.928 74 Q HN 0.550 nan 8.270 nan 0.000 0.459 75 T N -1.761 112.775 114.554 -0.030 0.000 2.932 75 T HA 0.393 4.744 4.350 0.002 0.000 0.318 75 T C -0.125 174.559 174.700 -0.026 0.000 1.265 75 T CA -0.076 62.012 62.100 -0.021 0.000 1.036 75 T CB 1.236 70.096 68.868 -0.013 0.000 1.209 75 T HN 0.162 nan 8.240 nan 0.000 0.484 76 S N 1.418 117.106 115.700 -0.020 0.000 2.556 76 S HA 0.364 4.835 4.470 0.002 0.000 0.216 76 S C 0.609 175.195 174.600 -0.022 0.000 0.970 76 S CA 0.236 58.423 58.200 -0.022 0.000 0.912 76 S CB -0.157 63.032 63.200 -0.018 0.000 0.790 76 S HN 1.035 nan 8.310 nan 0.000 0.504 77 S N 0.378 116.067 115.700 -0.019 0.000 2.588 77 S HA 0.794 5.265 4.470 0.002 0.000 0.275 77 S C -1.301 173.290 174.600 -0.015 0.000 1.130 77 S CA -0.952 57.236 58.200 -0.019 0.000 0.855 77 S CB 1.437 64.628 63.200 -0.015 0.000 1.116 77 S HN 0.270 nan 8.310 nan 0.000 0.472 78 L N 1.798 123.010 121.223 -0.018 0.000 2.436 78 L HA 0.599 4.940 4.340 0.002 0.000 0.268 78 L C 0.902 177.764 176.870 -0.014 0.000 0.974 78 L CA -0.917 53.915 54.840 -0.014 0.000 0.826 78 L CB 2.296 44.343 42.059 -0.020 0.000 1.291 78 L HN 0.869 nan 8.230 nan 0.000 0.406 79 R N 2.771 123.269 120.500 -0.003 0.000 2.090 79 R HA 0.320 4.661 4.340 0.002 0.000 0.228 79 R C 0.020 176.305 176.300 -0.025 0.000 1.110 79 R CA 1.450 57.550 56.100 -0.001 0.000 0.973 79 R CB 0.252 30.571 30.300 0.032 0.000 0.869 79 R HN 0.733 nan 8.270 nan 0.000 0.440 80 A N -1.345 121.451 122.820 -0.040 0.000 2.608 80 A HA 0.586 4.907 4.320 0.002 0.000 0.292 80 A C -1.761 175.777 177.584 -0.077 0.000 1.066 80 A CA -0.673 51.327 52.037 -0.063 0.000 0.676 80 A CB 1.574 20.525 19.000 -0.081 0.000 1.277 80 A HN -0.046 nan 8.150 nan 0.000 0.413 81 V N 1.044 120.890 119.914 -0.113 0.000 2.487 81 V HA 0.545 4.666 4.120 0.002 0.000 0.298 81 V C -0.655 175.285 176.094 -0.256 0.000 1.028 81 V CA -0.547 61.636 62.300 -0.195 0.000 0.860 81 V CB 1.625 33.294 31.823 -0.257 0.000 0.991 81 V HN 0.751 nan 8.190 nan 0.000 0.427 82 V N 4.677 124.458 119.914 -0.223 0.000 2.334 82 V HA 0.363 4.484 4.120 0.002 0.000 0.281 82 V C -0.104 175.906 176.094 -0.140 0.000 1.016 82 V CA -0.697 61.519 62.300 -0.139 0.000 0.832 82 V CB 0.964 32.753 31.823 -0.057 0.000 0.999 82 V HN 0.802 nan 8.190 nan 0.000 0.439 83 H N 4.334 123.450 119.070 0.078 0.000 3.118 83 H HA 0.128 4.685 4.556 0.002 0.000 0.266 83 H C 0.817 176.205 175.328 0.100 0.000 1.465 83 H CA 0.191 56.313 56.048 0.123 0.000 1.460 83 H CB 0.368 30.249 29.762 0.199 0.000 1.661 83 H HN 0.727 nan 8.280 nan 0.000 0.516 84 N N 2.089 120.886 118.700 0.162 0.000 2.368 84 N HA 0.026 4.767 4.740 0.002 0.000 0.178 84 N C 0.440 176.012 175.510 0.103 0.000 1.076 84 N CA -0.024 53.085 53.050 0.099 0.000 0.889 84 N CB 0.481 38.998 38.487 0.050 0.000 1.040 84 N HN 0.455 nan 8.380 nan 0.000 0.463 85 A N 0.276 123.172 122.820 0.128 0.000 2.566 85 A HA 0.361 4.682 4.320 0.002 0.000 0.245 85 A C 0.118 177.822 177.584 0.199 0.000 1.056 85 A CA 0.388 52.484 52.037 0.100 0.000 0.757 85 A CB -0.179 18.860 19.000 0.065 0.000 0.979 85 A HN 0.277 nan 8.150 nan 0.000 0.508 86 S N 1.339 117.158 115.700 0.198 0.000 2.536 86 S HA 0.567 5.038 4.470 0.002 0.000 0.271 86 S C -1.207 173.616 174.600 0.372 0.000 1.134 86 S CA -0.600 57.826 58.200 0.375 0.000 0.897 86 S CB 1.444 64.781 63.200 0.228 0.000 1.094 86 S HN 0.798 nan 8.310 nan 0.000 0.473 87 E N 2.572 123.114 120.200 0.571 0.000 2.260 87 E HA 0.284 4.635 4.350 0.002 0.000 0.266 87 E C -1.960 174.894 176.600 0.424 0.000 0.887 87 E CA -0.520 56.070 56.400 0.316 0.000 0.777 87 E CB 1.101 30.865 29.700 0.107 0.000 1.205 87 E HN 0.659 nan 8.360 nan 0.000 0.414 88 W N 7.308 128.674 121.300 0.110 0.000 2.349 88 W HA 0.484 5.146 4.660 0.003 0.000 0.309 88 W C -1.703 174.792 176.519 -0.040 0.000 1.083 88 W CA -0.390 56.906 57.345 -0.082 0.000 1.224 88 W CB 0.463 29.670 29.460 -0.421 0.000 1.256 88 W HN 0.381 nan 8.180 nan 0.000 0.461 89 L N 5.856 126.518 121.223 -0.934 0.000 2.333 89 L HA 0.758 5.099 4.340 0.002 0.000 0.269 89 L C 0.601 176.597 176.870 -1.457 0.000 1.010 89 L CA -1.453 52.843 54.840 -0.905 0.000 0.818 89 L CB 1.511 43.351 42.059 -0.365 0.000 1.306 89 L HN 0.564 nan 8.230 nan 0.000 0.430 90 A N 0.984 123.188 122.820 -1.026 0.000 2.386 90 A HA 0.210 4.531 4.320 0.002 0.000 0.248 90 A C 0.195 177.608 177.584 -0.285 0.000 1.082 90 A CA -0.241 51.473 52.037 -0.539 0.000 0.789 90 A CB 0.081 19.002 19.000 -0.132 0.000 1.025 90 A HN 0.794 nan 8.150 nan 0.000 0.490 91 E N 1.525 121.635 120.200 -0.151 0.000 2.261 91 E HA 0.103 4.454 4.350 0.002 0.000 0.308 91 E C -0.506 176.061 176.600 -0.056 0.000 1.400 91 E CA -0.076 56.265 56.400 -0.098 0.000 1.542 91 E CB -0.245 29.407 29.700 -0.080 0.000 1.369 91 E HN 0.596 nan 8.360 nan 0.000 0.493 92 T N 2.978 117.499 114.554 -0.055 0.000 2.870 92 T HA 0.108 4.460 4.350 0.002 0.000 0.300 92 T C -2.223 172.465 174.700 -0.020 0.000 0.989 92 T CA -1.311 60.772 62.100 -0.028 0.000 1.139 92 T CB 0.533 69.385 68.868 -0.026 0.000 0.920 92 T HN 0.111 nan 8.240 nan 0.000 0.537 93 P HA 0.199 nan 4.420 nan 0.000 0.264 93 P C 1.076 178.373 177.300 -0.005 0.000 1.193 93 P CA 0.764 63.859 63.100 -0.008 0.000 0.763 93 P CB 0.305 32.002 31.700 -0.004 0.000 0.810 94 G N 2.830 111.628 108.800 -0.004 0.000 2.199 94 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 94 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 94 G C 0.533 175.433 174.900 0.001 0.000 0.982 94 G CA 0.042 45.141 45.100 -0.000 0.000 0.632 94 G HN 0.596 nan 8.290 nan 0.000 0.529 95 E N -0.283 119.915 120.200 -0.003 0.000 2.660 95 E HA 0.259 4.611 4.350 0.002 0.000 0.216 95 E C 1.451 178.051 176.600 0.001 0.000 0.986 95 E CA 0.128 56.527 56.400 -0.002 0.000 1.037 95 E CB 0.332 30.025 29.700 -0.011 0.000 1.041 95 E HN 0.495 nan 8.360 nan 0.000 0.480 96 E N 1.467 121.668 120.200 0.002 0.000 2.077 96 E HA -0.163 4.188 4.350 0.002 0.000 0.193 96 E C 2.038 178.677 176.600 0.066 0.000 0.989 96 E CA 1.411 57.815 56.400 0.007 0.000 0.800 96 E CB -0.087 29.609 29.700 -0.006 0.000 0.746 96 E HN 0.262 nan 8.360 nan 0.000 0.452 97 A N 1.324 124.185 122.820 0.069 0.000 1.873 97 A HA -0.201 4.120 4.320 0.002 0.000 0.215 97 A C 1.664 179.299 177.584 0.085 0.000 1.186 97 A CA 1.707 53.801 52.037 0.095 0.000 0.616 97 A CB -0.498 18.531 19.000 0.048 0.000 0.823 97 A HN 0.092 nan 8.150 nan 0.000 0.442 98 D N 0.350 120.780 120.400 0.050 0.000 2.123 98 D HA -0.142 4.500 4.640 0.002 0.000 0.196 98 D C 1.585 177.918 176.300 0.054 0.000 0.992 98 D CA 1.447 55.471 54.000 0.040 0.000 0.833 98 D CB -0.410 40.403 40.800 0.022 0.000 0.954 98 D HN 0.380 nan 8.370 nan 0.000 0.455 99 N N 0.062 118.793 118.700 0.051 0.000 2.188 99 N HA -0.115 4.626 4.740 0.002 0.000 0.184 99 N C 1.590 177.180 175.510 0.134 0.000 1.018 99 N CA 0.233 53.307 53.050 0.039 0.000 0.858 99 N CB -0.520 37.945 38.487 -0.037 0.000 0.989 99 N HN 0.105 nan 8.380 nan 0.000 0.426 100 F N 2.204 122.145 119.950 -0.014 0.000 2.102 100 F HA -0.106 4.422 4.527 0.002 0.000 0.298 100 F C 2.101 177.930 175.800 0.049 0.000 1.105 100 F CA 1.136 59.144 58.000 0.013 0.000 1.239 100 F CB -0.986 38.013 39.000 -0.002 0.000 0.991 100 F HN -0.013 nan 8.300 nan 0.000 0.474 101 T N 0.706 115.338 114.554 0.130 0.000 2.746 101 T HA -0.162 4.189 4.350 0.002 0.000 0.267 101 T C 1.391 176.175 174.700 0.140 0.000 1.039 101 T CA 0.737 62.878 62.100 0.068 0.000 1.142 101 T CB -0.227 68.657 68.868 0.027 0.000 0.866 101 T HN 0.119 nan 8.240 nan 0.000 0.444 105 S N 0.548 116.026 115.700 -0.371 0.000 2.355 105 S HA -0.075 4.397 4.470 0.002 0.000 0.222 105 S C 1.770 176.168 174.600 -0.338 0.000 1.031 105 S CA 2.058 59.991 58.200 -0.444 0.000 0.993 105 S CB -0.525 62.589 63.200 -0.143 0.000 0.859 105 S HN 0.260 nan 8.310 nan 0.000 0.453 106 V N 1.329 121.090 119.914 -0.254 0.000 2.379 106 V HA -0.040 4.081 4.120 0.002 0.000 0.245 106 V C 1.130 177.169 176.094 -0.091 0.000 1.044 106 V CA 1.462 63.677 62.300 -0.142 0.000 1.036 106 V CB -0.831 30.879 31.823 -0.188 0.000 0.664 106 V HN 0.552 nan 8.190 nan 0.000 0.453 110 A N 1.002 123.614 122.820 -0.346 0.000 1.858 110 A HA 0.019 4.340 4.320 0.002 0.000 0.216 110 A C -0.529 176.831 177.584 -0.373 0.000 1.190 110 A CA 2.327 54.103 52.037 -0.435 0.000 0.617 110 A CB -1.835 16.765 19.000 -0.667 0.000 0.827 110 A HN 0.447 nan 8.150 nan 0.000 0.443 111 P HA -0.174 nan 4.420 nan 0.000 0.215 111 P C 1.495 178.589 177.300 -0.343 0.000 1.153 111 P CA 1.321 63.974 63.100 -0.746 0.000 0.853 111 P CB -0.197 30.985 31.700 -0.863 0.000 0.788 112 Y N 0.479 120.638 120.300 -0.236 0.000 2.114 112 Y HA -0.180 4.371 4.550 0.002 0.000 0.284 112 Y C 2.050 177.979 175.900 0.049 0.000 1.143 112 Y CA 1.574 59.686 58.100 0.019 0.000 1.135 112 Y CB -1.078 37.421 38.460 0.065 0.000 0.980 112 Y HN -0.228 nan 8.280 nan 0.000 0.499 113 L N -0.397 120.834 121.223 0.015 0.000 2.056 113 L HA -0.203 4.138 4.340 0.002 0.000 0.207 113 L C 2.451 179.369 176.870 0.080 0.000 1.078 113 L CA 1.373 56.237 54.840 0.040 0.000 0.749 113 L CB -0.542 41.585 42.059 0.114 0.000 0.901 113 L HN 0.290 nan 8.230 nan 0.000 0.433 114 I N -0.030 120.547 120.570 0.012 0.000 2.179 114 I HA -0.283 3.888 4.170 0.002 0.000 0.242 114 I C 2.241 178.400 176.117 0.070 0.000 1.088 114 I CA 1.118 62.474 61.300 0.093 0.000 1.357 114 I CB -0.413 37.698 38.000 0.184 0.000 1.051 114 I HN 0.328 nan 8.210 nan 0.000 0.409 115 N N 0.833 119.503 118.700 -0.051 0.000 2.069 115 N HA -0.196 4.545 4.740 0.002 0.000 0.191 115 N C 1.773 177.311 175.510 0.047 0.000 1.031 115 N CA 1.240 54.208 53.050 -0.137 0.000 0.852 115 N CB -0.596 37.385 38.487 -0.844 0.000 1.018 115 N HN 0.196 nan 8.380 nan 0.000 0.423 116 L N 1.037 122.238 121.223 -0.037 0.000 2.017 116 L HA -0.132 4.210 4.340 0.002 0.000 0.208 116 L C 1.996 178.793 176.870 -0.122 0.000 1.073 116 L CA 1.844 56.670 54.840 -0.024 0.000 0.745 116 L CB -0.708 41.145 42.059 -0.343 0.000 0.894 116 L HN 0.314 nan 8.230 nan 0.000 0.432 117 H N -2.143 116.921 119.070 -0.010 0.000 2.502 117 H HA 0.035 4.592 4.556 0.002 0.000 0.283 117 H C 1.769 177.082 175.328 -0.024 0.000 1.015 117 H CA 1.339 57.377 56.048 -0.016 0.000 1.298 117 H CB 0.047 29.796 29.762 -0.023 0.000 1.411 117 H HN 0.407 nan 8.280 nan 0.000 0.556 118 C N 0.301 119.642 119.300 0.067 0.000 2.906 118 C HA 0.075 4.536 4.460 0.002 0.000 0.274 118 C C 2.418 177.374 174.990 -0.056 0.000 1.257 118 C CA -0.501 58.527 59.018 0.017 0.000 1.695 118 C CB 0.055 27.816 27.740 0.035 0.000 1.958 118 C HN 0.580 nan 8.230 nan 0.000 0.619 119 E N 2.494 122.626 120.200 -0.114 0.000 2.097 119 E HA -0.209 4.143 4.350 0.002 0.000 0.196 119 E C -0.834 175.622 176.600 -0.240 0.000 1.000 119 E CA 1.693 57.900 56.400 -0.323 0.000 0.804 119 E CB -0.395 28.951 29.700 -0.591 0.000 0.740 119 E HN 0.415 nan 8.360 nan 0.000 0.454 120 P HA -0.101 nan 4.420 nan 0.000 0.221 120 P C 1.179 178.428 177.300 -0.084 0.000 1.150 120 P CA 0.758 63.792 63.100 -0.110 0.000 0.800 120 P CB 0.028 31.686 31.700 -0.071 0.000 0.787 121 L N -1.361 119.820 121.223 -0.071 0.000 2.056 121 L HA -0.111 4.230 4.340 0.002 0.000 0.207 121 L C 2.467 179.301 176.870 -0.060 0.000 1.078 121 L CA 1.657 56.465 54.840 -0.054 0.000 0.749 121 L CB -1.609 40.426 42.059 -0.040 0.000 0.901 121 L HN -0.095 nan 8.230 nan 0.000 0.433 122 L N -0.963 120.211 121.223 -0.081 0.000 2.056 122 L HA -0.184 4.157 4.340 0.002 0.000 0.207 122 L C 2.451 179.268 176.870 -0.088 0.000 1.078 122 L CA 1.708 56.498 54.840 -0.082 0.000 0.749 122 L CB -0.971 41.028 42.059 -0.101 0.000 0.901 122 L HN 0.453 nan 8.230 nan 0.000 0.433 123 T N -3.158 111.326 114.554 -0.117 0.000 3.113 123 T HA 0.036 4.387 4.350 0.002 0.000 0.263 123 T C 1.649 176.309 174.700 -0.066 0.000 1.143 123 T CA 0.650 62.689 62.100 -0.101 0.000 1.090 123 T CB -0.121 68.670 68.868 -0.128 0.000 0.922 123 T HN 0.281 nan 8.240 nan 0.000 0.521 124 A N 0.708 123.494 122.820 -0.057 0.000 2.206 124 A HA 0.378 4.699 4.320 0.002 0.000 0.211 124 A C 1.460 179.026 177.584 -0.030 0.000 1.158 124 A CA 0.046 52.059 52.037 -0.039 0.000 0.761 124 A CB -0.216 18.763 19.000 -0.035 0.000 0.801 124 A HN 0.456 nan 8.150 nan 0.000 0.473 125 S N 0.222 115.903 115.700 -0.032 0.000 2.462 125 S HA 0.301 4.772 4.470 0.002 0.000 0.294 125 S C 1.323 175.912 174.600 -0.020 0.000 1.144 125 S CA -0.417 57.771 58.200 -0.020 0.000 1.088 125 S CB 0.604 63.794 63.200 -0.017 0.000 1.009 125 S HN 0.486 nan 8.310 nan 0.000 0.484 126 E N 3.538 123.731 120.200 -0.012 0.000 2.097 126 E HA -0.128 4.223 4.350 0.002 0.000 0.196 126 E C 0.332 176.927 176.600 -0.008 0.000 1.000 126 E CA 1.233 57.627 56.400 -0.009 0.000 0.804 126 E CB -0.413 29.284 29.700 -0.005 0.000 0.740 126 E HN 0.359 nan 8.360 nan 0.000 0.454 127 V N 0.891 120.802 119.914 -0.005 0.000 2.495 127 V HA 0.663 4.785 4.120 0.002 0.000 0.298 127 V C -0.240 175.848 176.094 -0.010 0.000 1.031 127 V CA -0.430 61.866 62.300 -0.006 0.000 0.871 127 V CB 1.554 33.376 31.823 -0.000 0.000 0.988 127 V HN 0.446 nan 8.190 nan 0.000 0.432 128 A N 3.684 126.494 122.820 -0.017 0.000 2.422 128 A HA 0.870 5.191 4.320 0.002 0.000 0.302 128 A C -1.401 176.170 177.584 -0.021 0.000 1.041 128 A CA -0.574 51.449 52.037 -0.023 0.000 0.708 128 A CB 1.672 20.652 19.000 -0.034 0.000 1.257 128 A HN 0.814 nan 8.150 nan 0.000 0.414 129 D N 0.397 120.778 120.400 -0.031 0.000 2.732 129 D HA 0.632 5.273 4.640 0.002 0.000 0.229 129 D C -1.026 175.241 176.300 -0.056 0.000 1.152 129 D CA -0.094 53.882 54.000 -0.041 0.000 0.854 129 D CB 2.011 42.775 40.800 -0.059 0.000 1.590 129 D HN 0.465 nan 8.370 nan 0.000 0.468 130 I N 1.603 122.130 120.570 -0.072 0.000 2.433 130 I HA 0.488 4.660 4.170 0.002 0.000 0.292 130 I C -0.921 175.071 176.117 -0.208 0.000 1.001 130 I CA -0.962 60.253 61.300 -0.141 0.000 1.119 130 I CB 1.875 39.784 38.000 -0.151 0.000 1.289 130 I HN 0.023 nan 8.210 nan 0.000 0.438 131 V N 5.253 125.050 119.914 -0.195 0.000 2.531 131 V HA 0.339 4.460 4.120 0.002 0.000 0.301 131 V C -0.738 175.312 176.094 -0.072 0.000 1.034 131 V CA -0.679 61.533 62.300 -0.147 0.000 0.865 131 V CB 1.673 33.458 31.823 -0.064 0.000 0.995 131 V HN 0.638 nan 8.190 nan 0.000 0.424 132 H N 4.660 123.781 119.070 0.085 0.000 2.519 132 H HA 0.538 5.095 4.556 0.002 0.000 0.316 132 H C -0.390 174.967 175.328 0.048 0.000 1.065 132 H CA -0.572 55.532 56.048 0.094 0.000 1.264 132 H CB 1.371 31.168 29.762 0.057 0.000 1.413 132 H HN 0.506 nan 8.280 nan 0.000 0.465 133 I N 3.808 124.478 120.570 0.167 0.000 2.291 133 I HA 0.061 4.233 4.170 0.002 0.000 0.290 133 I C 0.779 176.912 176.117 0.025 0.000 1.050 133 I CA -0.155 61.187 61.300 0.070 0.000 1.245 133 I CB 0.701 38.725 38.000 0.040 0.000 1.405 133 I HN 0.676 nan 8.210 nan 0.000 0.478 134 S N 4.600 120.299 115.700 -0.001 0.000 3.757 134 S HA 0.404 4.875 4.470 0.002 0.000 0.190 134 S C -0.285 174.274 174.600 -0.067 0.000 0.948 134 S CA -0.269 57.891 58.200 -0.066 0.000 1.592 134 S CB 1.091 64.258 63.200 -0.055 0.000 0.656 134 S HN 0.624 nan 8.310 nan 0.000 0.640 135 D N -0.803 119.567 120.400 -0.050 0.000 2.812 135 D HA 0.217 4.858 4.640 0.002 0.000 0.210 135 D C -0.981 175.333 176.300 0.023 0.000 1.260 135 D CA -0.303 53.702 54.000 0.009 0.000 0.817 135 D CB 1.988 42.807 40.800 0.032 0.000 1.694 135 D HN 0.366 nan 8.370 nan 0.000 0.530 136 D N 2.028 122.460 120.400 0.053 0.000 2.351 136 D HA -0.133 4.508 4.640 0.002 0.000 0.216 136 D C 1.846 178.180 176.300 0.055 0.000 0.968 136 D CA 0.842 54.868 54.000 0.044 0.000 0.899 136 D CB 0.295 41.132 40.800 0.062 0.000 0.907 136 D HN 0.138 nan 8.370 nan 0.000 0.514 137 V N 0.373 120.340 119.914 0.088 0.000 2.439 137 V HA -0.298 3.823 4.120 0.002 0.000 0.253 137 V C 2.347 178.486 176.094 0.074 0.000 1.074 137 V CA 2.775 65.142 62.300 0.112 0.000 1.076 137 V CB -1.016 30.928 31.823 0.202 0.000 0.664 137 V HN 0.600 nan 8.190 nan 0.000 0.461 138 T N -0.161 114.414 114.554 0.035 0.000 2.849 138 T HA -0.284 4.067 4.350 0.002 0.000 0.270 138 T C 1.866 176.577 174.700 0.018 0.000 1.066 138 T CA 1.602 63.712 62.100 0.017 0.000 1.130 138 T CB -0.656 68.206 68.868 -0.010 0.000 0.864 138 T HN 0.791 nan 8.240 nan 0.000 0.481 139 R N 1.452 121.961 120.500 0.015 0.000 2.081 139 R HA 0.037 4.378 4.340 0.002 0.000 0.235 139 R C 2.520 178.834 176.300 0.024 0.000 1.131 139 R CA 1.578 57.682 56.100 0.007 0.000 0.960 139 R CB -0.327 29.960 30.300 -0.021 0.000 0.856 139 R HN 0.432 nan 8.270 nan 0.000 0.436 140 K N 0.275 120.698 120.400 0.040 0.000 2.308 140 K HA 0.129 4.450 4.320 0.002 0.000 0.197 140 K C 0.147 176.774 176.600 0.045 0.000 1.049 140 K CA 0.720 57.034 56.287 0.045 0.000 0.991 140 K CB 0.425 32.959 32.500 0.056 0.000 0.836 140 K HN 0.426 nan 8.250 nan 0.000 0.500 141 G N 0.228 109.060 108.800 0.053 0.000 2.795 141 G HA2 -0.201 3.760 3.960 0.002 0.000 0.664 141 G HA3 -0.201 3.760 3.960 0.002 0.000 0.664 141 G C -0.956 173.992 174.900 0.080 0.000 1.381 141 G CA -0.200 44.935 45.100 0.059 0.000 0.853 141 G HN 0.206 nan 8.290 nan 0.000 0.545 142 S N -1.128 114.623 115.700 0.086 0.000 2.677 142 S HA 0.642 5.114 4.470 0.002 0.000 0.283 142 S C 1.112 175.735 174.600 0.039 0.000 1.159 142 S CA 0.866 59.125 58.200 0.097 0.000 1.001 142 S CB 1.535 64.859 63.200 0.208 0.000 1.032 142 S HN 1.926 nan 8.310 nan 0.000 0.487 143 S N 4.092 119.796 115.700 0.006 0.000 2.368 143 S HA -0.069 4.403 4.470 0.002 0.000 0.225 143 S C 1.702 176.258 174.600 -0.072 0.000 1.030 143 S CA 1.459 59.644 58.200 -0.026 0.000 0.999 143 S CB -0.211 62.974 63.200 -0.025 0.000 0.844 143 S HN 0.774 nan 8.310 nan 0.000 0.459 144 K N -0.390 119.921 120.400 -0.149 0.000 2.044 144 K HA 0.016 4.337 4.320 0.002 0.000 0.204 144 K C 0.419 176.818 176.600 -0.335 0.000 1.049 144 K CA 0.882 56.973 56.287 -0.327 0.000 0.945 144 K CB -0.132 32.001 32.500 -0.612 0.000 0.724 144 K HN 0.489 nan 8.250 nan 0.000 0.440 145 H N 0.752 119.903 119.070 0.134 0.000 2.423 145 H HA 0.171 4.728 4.556 0.002 0.000 0.227 145 H C 1.166 176.569 175.328 0.125 0.000 1.596 145 H CA -0.077 56.081 56.048 0.183 0.000 1.207 145 H CB -0.069 29.909 29.762 0.360 0.000 1.595 145 H HN 0.147 nan 8.280 nan 0.000 0.534 146 I N 0.478 121.081 120.570 0.055 0.000 2.142 146 I HA -0.262 3.909 4.170 0.002 0.000 0.240 146 I C 2.552 178.598 176.117 -0.119 0.000 1.078 146 I CA 1.384 62.666 61.300 -0.031 0.000 1.343 146 I CB -0.131 37.808 38.000 -0.102 0.000 1.046 146 I HN 0.377 nan 8.210 nan 0.000 0.405 147 A N 0.146 122.792 122.820 -0.291 0.000 1.877 147 A HA -0.286 4.035 4.320 0.002 0.000 0.216 147 A C 2.310 179.831 177.584 -0.105 0.000 1.186 147 A CA 1.625 53.257 52.037 -0.674 0.000 0.620 147 A CB -1.125 17.370 19.000 -0.841 0.000 0.822 147 A HN 0.527 nan 8.150 nan 0.000 0.443 148 Y N -0.066 120.212 120.300 -0.036 0.000 2.097 148 Y HA -0.317 4.234 4.550 0.002 0.000 0.282 148 Y C 2.747 178.737 175.900 0.149 0.000 1.152 148 Y CA 1.740 59.915 58.100 0.125 0.000 1.136 148 Y CB -1.024 37.532 38.460 0.159 0.000 0.975 148 Y HN 0.413 nan 8.280 nan 0.000 0.498 149 C N 0.718 120.097 119.300 0.132 0.000 2.413 149 C HA -0.175 4.287 4.460 0.002 0.000 0.276 149 C C 2.981 177.964 174.990 -0.011 0.000 1.248 149 C CA 1.678 60.705 59.018 0.016 0.000 1.742 149 C CB -1.881 25.936 27.740 0.128 0.000 2.017 149 C HN 0.737 nan 8.230 nan 0.000 0.481 150 A N 0.172 123.022 122.820 0.049 0.000 1.933 150 A HA -0.158 4.164 4.320 0.002 0.000 0.218 150 A C 2.350 180.029 177.584 0.158 0.000 1.175 150 A CA 2.693 54.798 52.037 0.113 0.000 0.628 150 A CB -1.302 17.809 19.000 0.185 0.000 0.814 150 A HN 0.818 nan 8.150 nan 0.000 0.444 151 T N -2.482 112.201 114.554 0.215 0.000 2.821 151 T HA -0.088 4.263 4.350 0.002 0.000 0.267 151 T C 1.802 176.540 174.700 0.063 0.000 1.046 151 T CA 1.343 63.582 62.100 0.230 0.000 1.139 151 T CB -0.185 68.917 68.868 0.390 0.000 0.871 151 T HN 0.311 nan 8.240 nan 0.000 0.454 152 K N 1.571 121.902 120.400 -0.115 0.000 2.097 152 K HA 0.238 4.560 4.320 0.002 0.000 0.205 152 K C 2.735 179.276 176.600 -0.099 0.000 1.050 152 K CA 1.212 57.368 56.287 -0.219 0.000 0.938 152 K CB -0.867 31.391 32.500 -0.404 0.000 0.718 152 K HN 0.521 nan 8.250 nan 0.000 0.442 153 A N 1.180 123.971 122.820 -0.048 0.000 1.933 153 A HA -0.081 4.240 4.320 0.002 0.000 0.218 153 A C 2.458 180.037 177.584 -0.009 0.000 1.175 153 A CA 2.024 54.051 52.037 -0.017 0.000 0.628 153 A CB -1.019 17.985 19.000 0.007 0.000 0.814 153 A HN 0.377 nan 8.150 nan 0.000 0.444 154 G N -0.221 108.585 108.800 0.009 0.000 2.418 154 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 154 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 154 G C 1.465 176.344 174.900 -0.035 0.000 1.158 154 G CA 1.145 46.248 45.100 0.006 0.000 0.771 154 G HN 0.489 nan 8.290 nan 0.000 0.545 155 L N 0.843 122.029 121.223 -0.062 0.000 2.042 155 L HA -0.025 4.316 4.340 0.002 0.000 0.210 155 L C 2.573 179.367 176.870 -0.127 0.000 1.076 155 L CA 2.123 56.873 54.840 -0.150 0.000 0.749 155 L CB -0.690 41.279 42.059 -0.150 0.000 0.893 155 L HN 0.377 nan 8.230 nan 0.000 0.432 156 E N -1.263 118.907 120.200 -0.051 0.000 2.153 156 E HA -0.214 4.138 4.350 0.002 0.000 0.194 156 E C 2.252 178.863 176.600 0.017 0.000 0.988 156 E CA 1.150 57.551 56.400 0.002 0.000 0.811 156 E CB -0.189 29.511 29.700 0.000 0.000 0.746 156 E HN 0.562 nan 8.360 nan 0.000 0.466 157 S N 0.734 116.431 115.700 -0.005 0.000 2.368 157 S HA -0.115 4.356 4.470 0.002 0.000 0.225 157 S C 1.983 176.592 174.600 0.015 0.000 1.030 157 S CA 0.734 58.932 58.200 -0.002 0.000 0.999 157 S CB -0.164 63.025 63.200 -0.019 0.000 0.844 157 S HN 0.193 nan 8.310 nan 0.000 0.459 158 L N 0.921 122.151 121.223 0.013 0.000 2.127 158 L HA -0.129 4.212 4.340 0.002 0.000 0.211 158 L C 2.680 179.724 176.870 0.290 0.000 1.089 158 L CA 1.550 56.462 54.840 0.119 0.000 0.757 158 L CB -1.270 40.800 42.059 0.019 0.000 0.899 158 L HN 0.371 nan 8.230 nan 0.000 0.434 159 T N 0.411 115.126 114.554 0.269 0.000 2.684 159 T HA -0.178 4.173 4.350 0.002 0.000 0.267 159 T C 1.980 176.774 174.700 0.157 0.000 1.036 159 T CA 1.301 63.592 62.100 0.318 0.000 1.148 159 T CB -0.268 68.753 68.868 0.256 0.000 0.863 159 T HN 0.220 nan 8.240 nan 0.000 0.436 160 L N 0.680 121.954 121.223 0.085 0.000 2.046 160 L HA -0.102 4.239 4.340 0.002 0.000 0.208 160 L C 2.883 179.754 176.870 0.000 0.000 1.077 160 L CA 1.121 55.980 54.840 0.031 0.000 0.747 160 L CB -0.607 41.456 42.059 0.008 0.000 0.896 160 L HN 0.237 nan 8.230 nan 0.000 0.432 161 S N -0.640 115.042 115.700 -0.029 0.000 2.371 161 S HA -0.050 4.422 4.470 0.002 0.000 0.224 161 S C 1.765 176.223 174.600 -0.236 0.000 1.029 161 S CA 1.009 59.122 58.200 -0.145 0.000 0.978 161 S CB -0.248 62.823 63.200 -0.215 0.000 0.833 161 S HN 0.201 nan 8.310 nan 0.000 0.466 162 F N 2.011 121.869 119.950 -0.153 0.000 2.259 162 F HA 0.076 4.604 4.527 0.002 0.000 0.298 162 F C 2.473 178.124 175.800 -0.247 0.000 1.088 162 F CA 0.526 58.305 58.000 -0.369 0.000 1.358 162 F CB -0.709 38.048 39.000 -0.406 0.000 1.040 162 F HN 0.161 nan 8.300 nan 0.000 0.505 163 A N 0.058 122.917 122.820 0.065 0.000 1.908 163 A HA -0.134 4.188 4.320 0.002 0.000 0.218 163 A C 2.426 180.030 177.584 0.034 0.000 1.181 163 A CA 1.907 53.975 52.037 0.051 0.000 0.627 163 A CB -1.235 17.783 19.000 0.030 0.000 0.818 163 A HN 0.310 nan 8.150 nan 0.000 0.445 164 A N -0.603 122.213 122.820 -0.007 0.000 1.855 164 A HA -0.115 4.207 4.320 0.002 0.000 0.215 164 A C 2.287 179.878 177.584 0.012 0.000 1.191 164 A CA 1.606 53.636 52.037 -0.012 0.000 0.613 164 A CB -0.489 18.487 19.000 -0.041 0.000 0.829 164 A HN 0.516 nan 8.150 nan 0.000 0.442 165 R N -1.793 118.688 120.500 -0.030 0.000 2.092 165 R HA -0.068 4.274 4.340 0.002 0.000 0.231 165 R C 1.107 177.593 176.300 0.309 0.000 1.119 165 R CA 1.385 57.515 56.100 0.050 0.000 0.970 165 R CB -0.220 30.027 30.300 -0.088 0.000 0.864 165 R HN 0.447 nan 8.270 nan 0.000 0.440 166 F N 0.673 120.671 119.950 0.080 0.000 2.765 166 F HA 0.343 4.871 4.527 0.002 0.000 0.302 166 F C 0.909 176.727 175.800 0.030 0.000 1.111 166 F CA -0.766 57.276 58.000 0.070 0.000 1.359 166 F CB -0.743 38.319 39.000 0.103 0.000 1.097 166 F HN -0.033 nan 8.300 nan 0.000 0.577 167 A N 2.189 125.122 122.820 0.189 0.000 2.498 167 A HA 0.253 4.574 4.320 0.002 0.000 0.239 167 A C -0.963 176.662 177.584 0.069 0.000 1.068 167 A CA -0.543 51.549 52.037 0.092 0.000 0.766 167 A CB -0.298 18.730 19.000 0.046 0.000 1.003 167 A HN 0.111 nan 8.150 nan 0.000 0.497 168 P HA 0.142 nan 4.420 nan 0.000 0.267 168 P C 0.787 178.099 177.300 0.020 0.000 1.289 168 P CA 0.291 63.406 63.100 0.024 0.000 0.866 168 P CB 0.252 31.960 31.700 0.014 0.000 1.309 169 L N -0.676 120.558 121.223 0.018 0.000 2.341 169 L HA 0.118 4.459 4.340 0.002 0.000 0.214 169 L C 0.574 177.441 176.870 -0.004 0.000 1.115 169 L CA 0.572 55.408 54.840 -0.007 0.000 0.820 169 L CB 0.096 42.132 42.059 -0.039 0.000 0.944 169 L HN -0.233 nan 8.230 nan 0.000 0.452 170 V N 0.477 120.414 119.914 0.038 0.000 2.483 170 V HA 0.312 4.433 4.120 0.002 0.000 0.297 170 V C -0.389 175.759 176.094 0.090 0.000 1.027 170 V CA -1.112 61.225 62.300 0.062 0.000 0.855 170 V CB 1.745 33.633 31.823 0.109 0.000 0.995 170 V HN -0.029 nan 8.190 nan 0.000 0.424 171 K N 3.422 123.844 120.400 0.035 0.000 2.249 171 K HA 0.606 4.927 4.320 0.002 0.000 0.280 171 K C -0.614 175.991 176.600 0.008 0.000 1.033 171 K CA -0.336 55.958 56.287 0.010 0.000 0.946 171 K CB 1.775 34.260 32.500 -0.025 0.000 1.005 171 K HN 0.451 nan 8.250 nan 0.000 0.469 172 V N 4.030 123.947 119.914 0.004 0.000 2.483 172 V HA 0.414 4.535 4.120 0.002 0.000 0.297 172 V C -0.218 175.854 176.094 -0.037 0.000 1.027 172 V CA -0.941 61.339 62.300 -0.033 0.000 0.855 172 V CB 1.538 33.370 31.823 0.015 0.000 0.995 172 V HN 0.704 nan 8.190 nan 0.000 0.424 173 N N 2.029 120.685 118.700 -0.073 0.000 2.774 173 N HA 0.737 5.478 4.740 0.002 0.000 0.264 173 N C -0.400 175.105 175.510 -0.009 0.000 1.415 173 N CA -0.393 52.646 53.050 -0.018 0.000 0.815 173 N CB 2.893 41.376 38.487 -0.007 0.000 1.514 173 N HN 0.801 nan 8.380 nan 0.000 0.523 174 G N -0.122 108.705 108.800 0.045 0.000 2.533 174 G HA2 0.766 4.727 3.960 0.002 0.000 0.304 174 G HA3 0.766 4.727 3.960 0.002 0.000 0.304 174 G C -1.103 173.830 174.900 0.056 0.000 1.263 174 G CA -0.456 44.687 45.100 0.072 0.000 0.964 174 G HN 0.396 nan 8.290 nan 0.000 0.479 175 I N 0.458 121.058 120.570 0.050 0.000 2.498 175 I HA 0.553 4.724 4.170 0.002 0.000 0.290 175 I C 0.068 176.198 176.117 0.022 0.000 1.032 175 I CA -1.017 60.302 61.300 0.032 0.000 1.073 175 I CB 2.504 40.515 38.000 0.019 0.000 1.251 175 I HN 0.550 nan 8.210 nan 0.000 0.426 176 A N 7.788 130.619 122.820 0.018 0.000 2.644 176 A HA 0.702 5.023 4.320 0.002 0.000 0.343 176 A C -2.702 174.899 177.584 0.029 0.000 1.324 176 A CA -1.480 50.565 52.037 0.014 0.000 0.846 176 A CB -0.165 18.840 19.000 0.007 0.000 1.128 176 A HN 0.308 nan 8.150 nan 0.000 0.484 177 P HA 0.363 nan 4.420 nan 0.000 0.281 177 P C 0.019 177.411 177.300 0.153 0.000 1.249 177 P CA -0.353 62.788 63.100 0.068 0.000 0.810 177 P CB 1.267 32.892 31.700 -0.126 0.000 1.008 178 A N 3.136 126.116 122.820 0.266 0.000 2.981 178 A HA 0.112 4.434 4.320 0.002 0.000 0.280 178 A C 1.404 179.182 177.584 0.324 0.000 1.743 178 A CA -0.150 52.023 52.037 0.227 0.000 1.430 178 A CB -1.621 17.476 19.000 0.162 0.000 1.085 178 A HN 0.574 nan 8.150 nan 0.000 0.597 179 L N 1.144 122.521 121.223 0.258 0.000 2.349 179 L HA -0.108 4.233 4.340 0.002 0.000 0.220 179 L C 1.580 178.555 176.870 0.174 0.000 1.130 179 L CA 0.395 55.397 54.840 0.270 0.000 0.791 179 L CB -0.504 41.637 42.059 0.137 0.000 0.918 179 L HN 0.625 nan 8.230 nan 0.000 0.444 199 A N 3.299 126.104 122.820 -0.025 0.000 1.933 199 A HA 0.135 4.456 4.320 0.002 0.000 0.218 199 A C 1.895 179.462 177.584 -0.028 0.000 1.175 199 A CA 1.483 53.499 52.037 -0.034 0.000 0.628 199 A CB -0.826 18.142 19.000 -0.053 0.000 0.814 199 A HN 0.868 nan 8.150 nan 0.000 0.444 200 L N -1.398 119.812 121.223 -0.022 0.000 2.156 200 L HA 0.067 4.408 4.340 0.002 0.000 0.208 200 L C 1.877 178.732 176.870 -0.025 0.000 1.095 200 L CA 0.715 55.543 54.840 -0.020 0.000 0.770 200 L CB -0.647 41.404 42.059 -0.013 0.000 0.914 200 L HN 0.593 nan 8.230 nan 0.000 0.439 201 G N 1.460 110.242 108.800 -0.031 0.000 2.198 201 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 201 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 201 G C 0.223 175.099 174.900 -0.040 0.000 1.025 201 G CA 0.662 45.741 45.100 -0.036 0.000 0.769 201 G HN 0.502 nan 8.290 nan 0.000 0.507 202 I N -3.732 116.810 120.570 -0.046 0.000 2.822 202 I HA 0.791 4.963 4.170 0.002 0.000 0.312 202 I C 0.180 176.247 176.117 -0.083 0.000 1.011 202 I CA -1.397 59.871 61.300 -0.052 0.000 1.105 202 I CB 1.577 39.554 38.000 -0.038 0.000 1.291 202 I HN -0.011 nan 8.210 nan 0.000 0.474 203 E N 4.082 124.229 120.200 -0.090 0.000 2.167 203 E HA 0.378 4.729 4.350 0.002 0.000 0.284 203 E C -2.285 174.225 176.600 -0.150 0.000 1.016 203 E CA -1.915 54.404 56.400 -0.135 0.000 0.817 203 E CB 1.038 30.671 29.700 -0.111 0.000 1.080 203 E HN 0.497 nan 8.360 nan 0.000 0.397 204 P HA 0.226 nan 4.420 nan 0.000 0.284 204 P C -0.260 176.966 177.300 -0.125 0.000 1.253 204 P CA -0.465 62.514 63.100 -0.203 0.000 0.800 204 P CB 1.324 32.784 31.700 -0.400 0.000 0.961 205 G N 0.797 109.602 108.800 0.007 0.000 2.476 205 G HA2 0.391 4.352 3.960 0.002 0.000 0.286 205 G HA3 0.391 4.352 3.960 0.002 0.000 0.286 205 G C 1.014 176.021 174.900 0.178 0.000 1.177 205 G CA -0.235 44.884 45.100 0.032 0.000 0.870 205 G HN 0.517 nan 8.290 nan 0.000 0.528 206 A N -0.020 122.829 122.820 0.049 0.000 2.186 206 A HA -0.040 4.282 4.320 0.002 0.000 0.219 206 A C 1.995 179.597 177.584 0.030 0.000 1.159 206 A CA 1.978 54.020 52.037 0.007 0.000 0.680 206 A CB -0.315 18.625 19.000 -0.100 0.000 0.787 206 A HN 0.705 nan 8.150 nan 0.000 0.467 207 E N 0.426 120.587 120.200 -0.066 0.000 2.153 207 E HA -0.157 4.194 4.350 0.002 0.000 0.194 207 E C 1.855 178.611 176.600 0.260 0.000 0.988 207 E CA 1.665 58.212 56.400 0.244 0.000 0.811 207 E CB -0.583 29.236 29.700 0.198 0.000 0.746 207 E HN 0.595 nan 8.360 nan 0.000 0.466 208 V N -0.946 119.082 119.914 0.190 0.000 2.407 208 V HA -0.214 3.908 4.120 0.002 0.000 0.248 208 V C 2.103 178.276 176.094 0.132 0.000 1.055 208 V CA 1.534 63.932 62.300 0.164 0.000 1.049 208 V CB -0.615 31.321 31.823 0.189 0.000 0.662 208 V HN 0.164 nan 8.190 nan 0.000 0.455 209 I N -0.271 120.367 120.570 0.114 0.000 2.353 209 I HA -0.111 4.060 4.170 0.002 0.000 0.248 209 I C 2.518 178.704 176.117 0.114 0.000 1.119 209 I CA 1.693 63.023 61.300 0.050 0.000 1.417 209 I CB -1.575 36.383 38.000 -0.069 0.000 1.078 209 I HN 0.486 nan 8.210 nan 0.000 0.421 210 Y N 2.319 122.685 120.300 0.110 0.000 2.181 210 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 210 Y C 2.586 178.553 175.900 0.112 0.000 1.146 210 Y CA 1.636 59.802 58.100 0.110 0.000 1.164 210 Y CB -0.190 38.355 38.460 0.142 0.000 0.982 210 Y HN 0.175 nan 8.280 nan 0.000 0.515 211 Q N -0.338 119.464 119.800 0.003 0.000 2.167 211 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 211 Q C 2.414 178.384 176.000 -0.051 0.000 0.970 211 Q CA 1.444 57.209 55.803 -0.064 0.000 0.855 211 Q CB -0.406 28.369 28.738 0.062 0.000 0.911 211 Q HN 0.460 nan 8.270 nan 0.000 0.438 212 S N 1.358 117.053 115.700 -0.008 0.000 2.368 212 S HA -0.127 4.344 4.470 0.002 0.000 0.225 212 S C 1.920 176.540 174.600 0.032 0.000 1.030 212 S CA 0.876 59.095 58.200 0.032 0.000 0.999 212 S CB -0.272 62.947 63.200 0.032 0.000 0.844 212 S HN 0.258 nan 8.310 nan 0.000 0.459 213 L N 2.146 123.336 121.223 -0.056 0.000 2.046 213 L HA -0.034 4.308 4.340 0.002 0.000 0.208 213 L C 2.323 179.109 176.870 -0.140 0.000 1.077 213 L CA 1.701 56.489 54.840 -0.088 0.000 0.747 213 L CB -0.425 41.583 42.059 -0.085 0.000 0.896 213 L HN 0.085 nan 8.230 nan 0.000 0.432 214 R N -1.350 118.987 120.500 -0.271 0.000 2.081 214 R HA -0.231 4.110 4.340 0.002 0.000 0.235 214 R C 2.286 178.557 176.300 -0.049 0.000 1.131 214 R CA 1.947 57.923 56.100 -0.207 0.000 0.960 214 R CB -1.023 29.100 30.300 -0.295 0.000 0.856 214 R HN 0.526 nan 8.270 nan 0.000 0.436 215 Y N 1.597 121.835 120.300 -0.104 0.000 2.165 215 Y HA -0.202 4.349 4.550 0.002 0.000 0.286 215 Y C 2.083 177.964 175.900 -0.032 0.000 1.155 215 Y CA 1.528 59.598 58.100 -0.050 0.000 1.164 215 Y CB -0.434 38.007 38.460 -0.032 0.000 0.978 215 Y HN -0.052 nan 8.280 nan 0.000 0.513 216 L N -0.647 120.517 121.223 -0.099 0.000 2.072 216 L HA -0.208 4.133 4.340 0.002 0.000 0.205 216 L C 2.502 179.271 176.870 -0.168 0.000 1.079 216 L CA 1.105 55.838 54.840 -0.179 0.000 0.752 216 L CB -0.611 41.429 42.059 -0.032 0.000 0.906 216 L HN 0.271 nan 8.230 nan 0.000 0.436 217 L N -0.401 120.753 121.223 -0.115 0.000 2.046 217 L HA -0.220 4.121 4.340 0.002 0.000 0.208 217 L C 1.977 178.800 176.870 -0.080 0.000 1.077 217 L CA 1.096 55.884 54.840 -0.086 0.000 0.747 217 L CB -0.531 41.484 42.059 -0.074 0.000 0.896 217 L HN 0.300 nan 8.230 nan 0.000 0.432 218 D N -0.438 119.903 120.400 -0.098 0.000 2.323 218 D HA -0.029 4.613 4.640 0.002 0.000 0.209 218 D C 1.227 177.458 176.300 -0.114 0.000 0.973 218 D CA 0.429 54.383 54.000 -0.077 0.000 0.874 218 D CB -0.008 40.761 40.800 -0.050 0.000 0.930 218 D HN 0.272 nan 8.370 nan 0.000 0.521 219 S N -0.330 115.244 115.700 -0.209 0.000 2.572 219 S HA 0.100 4.571 4.470 0.002 0.000 0.279 219 S C 1.297 175.850 174.600 -0.077 0.000 1.341 219 S CA 0.000 58.085 58.200 -0.192 0.000 1.043 219 S CB 1.770 64.770 63.200 -0.333 0.000 0.887 219 S HN 0.135 nan 8.310 nan 0.000 0.516 220 T N 0.091 114.639 114.554 -0.010 0.000 3.051 220 T HA 0.039 4.390 4.350 0.002 0.000 0.255 220 T C 1.115 175.868 174.700 0.088 0.000 1.085 220 T CA 0.374 62.494 62.100 0.033 0.000 1.109 220 T CB -0.443 68.449 68.868 0.041 0.000 0.921 220 T HN 0.743 nan 8.240 nan 0.000 0.488 221 Y N 1.162 121.425 120.300 -0.062 0.000 2.506 221 Y HA 0.514 5.065 4.550 0.002 0.000 0.287 221 Y C 0.616 176.496 175.900 -0.033 0.000 1.147 221 Y CA -0.537 57.541 58.100 -0.037 0.000 1.241 221 Y CB 0.324 38.767 38.460 -0.029 0.000 1.279 221 Y HN -0.042 nan 8.280 nan 0.000 0.527 222 V N 2.021 121.923 119.914 -0.021 0.000 2.521 222 V HA 0.298 4.419 4.120 0.002 0.000 0.286 222 V C 0.154 176.190 176.094 -0.095 0.000 1.034 222 V CA 0.632 62.886 62.300 -0.076 0.000 1.045 222 V CB 0.486 32.291 31.823 -0.031 0.000 0.974 222 V HN 0.325 nan 8.190 nan 0.000 0.480 223 T N 3.043 117.531 114.554 -0.109 0.000 2.932 223 T HA 0.590 4.941 4.350 0.002 0.000 0.318 223 T C 0.493 175.167 174.700 -0.043 0.000 1.265 223 T CA 0.579 62.639 62.100 -0.066 0.000 1.036 223 T CB 1.399 70.228 68.868 -0.065 0.000 1.209 223 T HN 1.446 nan 8.240 nan 0.000 0.484 224 G N 2.220 111.015 108.800 -0.009 0.000 2.148 224 G HA2 -0.219 3.742 3.960 0.002 0.000 0.254 224 G HA3 -0.219 3.742 3.960 0.002 0.000 0.254 224 G C 0.260 175.171 174.900 0.019 0.000 0.981 224 G CA 0.932 46.037 45.100 0.008 0.000 0.670 224 G HN 1.425 nan 8.290 nan 0.000 0.528 225 T N -2.162 112.407 114.554 0.025 0.000 2.944 225 T HA 0.750 5.101 4.350 0.002 0.000 0.284 225 T C -0.251 174.480 174.700 0.051 0.000 1.010 225 T CA 0.229 62.353 62.100 0.041 0.000 1.025 225 T CB 2.594 71.498 68.868 0.061 0.000 1.079 225 T HN 0.466 nan 8.240 nan 0.000 0.516 226 T N 2.152 116.735 114.554 0.049 0.000 2.928 226 T HA 0.472 4.824 4.350 0.002 0.000 0.296 226 T C -0.515 174.208 174.700 0.039 0.000 1.000 226 T CA -0.658 61.469 62.100 0.047 0.000 0.989 226 T CB 0.856 69.746 68.868 0.036 0.000 1.005 226 T HN 0.576 nan 8.240 nan 0.000 0.442 227 L N 2.944 124.194 121.223 0.045 0.000 2.276 227 L HA 0.424 4.765 4.340 0.002 0.000 0.286 227 L C 0.506 177.387 176.870 0.018 0.000 1.061 227 L CA -0.565 54.294 54.840 0.031 0.000 0.807 227 L CB 1.015 43.099 42.059 0.041 0.000 1.177 227 L HN 0.584 nan 8.230 nan 0.000 0.429 228 T N 3.100 117.656 114.554 0.003 0.000 2.743 228 T HA 0.331 4.683 4.350 0.002 0.000 0.293 228 T C 0.033 174.753 174.700 0.033 0.000 0.945 228 T CA -0.280 61.820 62.100 -0.001 0.000 1.030 228 T CB 1.134 69.968 68.868 -0.057 0.000 0.912 228 T HN 0.233 nan 8.240 nan 0.000 0.483 229 V N 5.714 125.665 119.914 0.062 0.000 2.276 229 V HA 0.334 4.455 4.120 0.002 0.000 0.268 229 V C 0.378 176.565 176.094 0.155 0.000 1.032 229 V CA -0.830 61.534 62.300 0.105 0.000 0.810 229 V CB 0.268 32.158 31.823 0.111 0.000 1.060 229 V HN 0.970 nan 8.190 nan 0.000 0.446 230 N N 2.002 120.781 118.700 0.133 0.000 2.142 230 N HA 0.143 4.884 4.740 0.002 0.000 0.233 230 N C 1.057 176.631 175.510 0.107 0.000 1.335 230 N CA 0.282 53.412 53.050 0.134 0.000 0.837 230 N CB 0.777 39.343 38.487 0.132 0.000 1.238 230 N HN 0.665 nan 8.380 nan 0.000 0.501 231 G N 0.374 109.226 108.800 0.086 0.000 2.258 231 G HA2 -0.076 3.886 3.960 0.002 0.000 0.274 231 G HA3 -0.076 3.886 3.960 0.002 0.000 0.274 231 G C 1.012 175.935 174.900 0.038 0.000 1.021 231 G CA 0.782 45.909 45.100 0.046 0.000 0.798 231 G HN 1.506 nan 8.290 nan 0.000 0.507 232 G N -1.275 107.572 108.800 0.079 0.000 2.147 232 G HA2 -0.341 3.620 3.960 0.002 0.000 0.244 232 G HA3 -0.341 3.620 3.960 0.002 0.000 0.244 232 G C 1.180 176.060 174.900 -0.033 0.000 1.005 232 G CA 1.251 46.340 45.100 -0.019 0.000 0.713 232 G HN 0.923 nan 8.290 nan 0.000 0.515 233 R N -0.346 120.216 120.500 0.103 0.000 2.133 233 R HA -0.181 4.160 4.340 0.002 0.000 0.247 233 R C 2.346 178.697 176.300 0.086 0.000 1.151 233 R CA 1.864 58.014 56.100 0.084 0.000 0.971 233 R CB -0.482 29.881 30.300 0.104 0.000 0.866 233 R HN 0.868 nan 8.270 nan 0.000 0.447 234 H N -0.483 118.598 119.070 0.018 0.000 2.546 234 H HA -0.001 4.557 4.556 0.002 0.000 0.277 234 H C 1.663 176.999 175.328 0.013 0.000 1.004 234 H CA 1.376 57.435 56.048 0.018 0.000 1.231 234 H CB -0.204 29.571 29.762 0.021 0.000 1.382 234 H HN 0.257 nan 8.280 nan 0.000 0.580 235 V N -1.871 117.804 119.914 -0.398 0.000 3.565 235 V HA 0.207 4.328 4.120 0.002 0.000 0.260 235 V C 1.094 177.112 176.094 -0.126 0.000 1.231 235 V CA 0.003 62.142 62.300 -0.269 0.000 1.100 235 V CB -0.100 31.517 31.823 -0.342 0.000 0.807 235 V HN 0.068 nan 8.190 nan 0.000 0.454 236 K N 0.000 120.341 120.400 -0.098 0.000 2.780 236 K HA 0.000 4.321 4.320 0.002 0.000 0.191 236 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 236 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543