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 3hlh_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPAVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQcDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYcETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.091 176.117 -0.043 0.000 1.063 3 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 3 I CB 0.000 37.946 38.000 -0.091 0.000 1.214 4 P HA 0.161 nan 4.420 nan 0.000 0.264 4 P C -0.854 176.452 177.300 0.011 0.000 1.183 4 P CA 0.024 63.123 63.100 -0.001 0.000 0.763 4 P CB 1.229 32.937 31.700 0.012 0.000 0.807 5 V N 4.606 124.532 119.914 0.020 0.000 2.588 5 V HA 0.413 4.384 4.120 -0.248 0.000 0.304 5 V C 0.531 176.653 176.094 0.046 0.000 1.042 5 V CA -0.770 61.556 62.300 0.044 0.000 0.877 5 V CB 1.680 33.533 31.823 0.050 0.000 0.996 5 V HN 0.514 nan 8.190 nan 0.000 0.425 6 I N 1.011 121.623 120.570 0.069 0.000 2.648 6 I HA 0.728 4.750 4.170 -0.248 0.000 0.304 6 I C -0.351 175.779 176.117 0.022 0.000 1.009 6 I CA -0.486 60.852 61.300 0.064 0.000 1.114 6 I CB 2.150 40.226 38.000 0.127 0.000 1.293 6 I HN 0.596 nan 8.210 nan 0.000 0.449 7 E N 5.065 125.270 120.200 0.008 0.000 3.303 7 E HA 0.335 4.536 4.350 -0.248 0.000 0.215 7 E C -2.406 174.208 176.600 0.023 0.000 1.181 7 E CA -1.631 54.751 56.400 -0.030 0.000 0.998 7 E CB 0.641 30.303 29.700 -0.062 0.000 1.312 7 E HN 0.574 nan 8.360 nan 0.000 0.412 8 P HA 0.073 nan 4.420 nan 0.000 0.272 8 P C -0.234 177.147 177.300 0.135 0.000 1.230 8 P CA -0.269 62.885 63.100 0.091 0.000 0.788 8 P CB 1.210 32.986 31.700 0.128 0.000 0.949 9 L N 1.622 122.912 121.223 0.111 0.000 2.361 9 L HA 0.225 4.416 4.340 -0.248 0.000 0.278 9 L C 0.410 177.387 176.870 0.178 0.000 1.113 9 L CA -0.305 54.625 54.840 0.151 0.000 0.849 9 L CB -0.458 41.661 42.059 0.100 0.000 1.155 9 L HN 0.225 nan 8.230 nan 0.000 0.452 10 F N 1.248 121.234 119.950 0.060 0.000 2.399 10 F HA 0.370 4.760 4.527 -0.228 0.000 0.334 10 F C 0.710 176.711 175.800 0.334 0.000 1.097 10 F CA -0.340 57.770 58.000 0.184 0.000 1.076 10 F CB 1.819 40.833 39.000 0.024 0.000 1.162 10 F HN 0.288 nan 8.300 nan 0.000 0.495 11 T N 2.995 117.833 114.554 0.473 0.000 2.792 11 T HA 0.250 4.451 4.350 -0.248 0.000 0.280 11 T C -0.533 174.345 174.700 0.297 0.000 0.990 11 T CA -0.899 61.392 62.100 0.319 0.000 0.960 11 T CB 1.276 70.218 68.868 0.124 0.000 0.939 11 T HN 0.310 nan 8.240 nan 0.000 0.439 12 K N 2.669 123.080 120.400 0.020 0.000 2.412 12 K HA 0.255 4.427 4.320 -0.248 0.000 0.281 12 K C 0.480 176.962 176.600 -0.198 0.000 1.027 12 K CA 0.130 56.138 56.287 -0.464 0.000 0.989 12 K CB 0.144 32.254 32.500 -0.650 0.000 0.935 12 K HN 0.328 nan 8.250 nan 0.000 0.475 13 V N 2.196 122.011 119.914 -0.166 0.000 2.627 13 V HA 0.148 4.119 4.120 -0.248 0.000 0.239 13 V C 0.752 176.832 176.094 -0.023 0.000 1.077 13 V CA 1.043 63.342 62.300 -0.001 0.000 1.103 13 V CB 0.514 32.437 31.823 0.167 0.000 0.802 13 V HN 0.916 nan 8.190 nan 0.000 0.482 14 T N -0.394 114.122 114.554 -0.063 0.000 2.769 14 T HA 0.507 4.708 4.350 -0.248 0.000 0.306 14 T C -1.905 172.740 174.700 -0.092 0.000 1.400 14 T CA -0.554 61.518 62.100 -0.047 0.000 1.007 14 T CB 2.030 70.913 68.868 0.026 0.000 1.392 14 T HN 0.599 nan 8.240 nan 0.000 0.500 15 E N 0.565 120.726 120.200 -0.066 0.000 2.446 15 E HA 0.481 4.683 4.350 -0.248 0.000 0.269 15 E C -1.395 175.189 176.600 -0.026 0.000 0.977 15 E CA -0.889 55.473 56.400 -0.063 0.000 0.854 15 E CB 0.891 30.537 29.700 -0.091 0.000 1.545 15 E HN 0.581 nan 8.360 nan 0.000 0.448 16 D N -0.105 120.285 120.400 -0.016 0.000 2.716 16 D HA -0.141 4.350 4.640 -0.248 0.000 0.239 16 D C -0.890 175.410 176.300 0.001 0.000 1.125 16 D CA 0.740 54.737 54.000 -0.006 0.000 0.681 16 D CB -1.262 39.532 40.800 -0.010 0.000 1.070 16 D HN 0.326 nan 8.370 nan 0.000 0.432 17 I N 0.620 121.197 120.570 0.011 0.000 2.428 17 I HA 0.222 4.243 4.170 -0.248 0.000 0.279 17 I C -2.244 173.888 176.117 0.024 0.000 1.040 17 I CA -1.742 59.568 61.300 0.017 0.000 1.171 17 I CB 1.501 39.519 38.000 0.029 0.000 1.312 17 I HN -0.314 nan 8.210 nan 0.000 0.470 18 P HA 0.081 nan 4.420 nan 0.000 0.257 18 P C 0.962 178.244 177.300 -0.030 0.000 1.189 18 P CA 0.654 63.747 63.100 -0.011 0.000 0.780 18 P CB 0.342 32.032 31.700 -0.017 0.000 0.772 19 G N 3.360 112.112 108.800 -0.080 0.000 2.160 19 G HA2 -0.221 3.590 3.960 -0.248 0.000 0.251 19 G HA3 -0.221 3.590 3.960 -0.248 0.000 0.251 19 G C 0.477 175.432 174.900 0.091 0.000 1.008 19 G CA -0.163 44.797 45.100 -0.233 0.000 0.724 19 G HN 0.834 nan 8.290 nan 0.000 0.514 20 A N -0.713 122.216 122.820 0.183 0.000 2.591 20 A HA 0.355 4.526 4.320 -0.248 0.000 0.265 20 A C 0.786 178.535 177.584 0.275 0.000 0.946 20 A CA 1.920 54.077 52.037 0.200 0.000 0.928 20 A CB 0.104 19.210 19.000 0.178 0.000 0.816 20 A HN 0.686 nan 8.150 nan 0.000 0.466 21 E N 0.609 120.909 120.200 0.166 0.000 2.394 21 E HA 0.500 4.701 4.350 -0.248 0.000 0.266 21 E C 0.469 177.103 176.600 0.057 0.000 1.065 21 E CA 0.083 56.572 56.400 0.150 0.000 0.885 21 E CB 1.303 31.115 29.700 0.187 0.000 1.659 21 E HN 1.779 nan 8.360 nan 0.000 0.462 22 G N 2.742 111.571 108.800 0.048 0.000 2.395 22 G HA2 -0.189 3.622 3.960 -0.248 0.000 0.300 22 G HA3 -0.189 3.622 3.960 -0.248 0.000 0.300 22 G C -2.254 172.581 174.900 -0.108 0.000 0.998 22 G CA 0.349 45.439 45.100 -0.017 0.000 1.046 22 G HN 0.142 nan 8.290 nan 0.000 0.513 23 P HA 0.460 nan 4.420 nan 0.000 0.271 23 P C -0.060 177.010 177.300 -0.382 0.000 1.216 23 P CA 0.065 63.057 63.100 -0.179 0.000 0.771 23 P CB 2.164 34.011 31.700 0.245 0.000 0.864 24 V N 4.357 123.927 119.914 -0.573 0.000 3.147 24 V HA 0.534 4.505 4.120 -0.248 0.000 0.299 24 V C -1.769 174.195 176.094 -0.217 0.000 1.302 24 V CA -0.725 61.258 62.300 -0.529 0.000 1.015 24 V CB 2.012 33.630 31.823 -0.343 0.000 1.086 24 V HN 0.246 nan 8.190 nan 0.000 0.437 25 F N 3.609 123.725 119.950 0.278 0.000 2.508 25 F HA 0.668 5.048 4.527 -0.246 0.000 0.325 25 F C 0.183 176.158 175.800 0.292 0.000 1.090 25 F CA -0.477 57.735 58.000 0.354 0.000 0.945 25 F CB 1.736 40.949 39.000 0.355 0.000 1.156 25 F HN 0.765 nan 8.300 nan 0.000 0.463 26 D N 1.186 121.881 120.400 0.492 0.000 2.478 26 D HA 0.239 4.730 4.640 -0.248 0.000 0.263 26 D C 0.581 177.041 176.300 0.267 0.000 1.153 26 D CA -0.602 53.593 54.000 0.325 0.000 1.038 26 D CB 0.654 41.629 40.800 0.292 0.000 1.120 26 D HN 0.433 nan 8.370 nan 0.000 0.564 27 K N -0.859 119.645 120.400 0.173 0.000 2.218 27 K HA -0.096 4.075 4.320 -0.248 0.000 0.205 27 K C 0.966 177.635 176.600 0.116 0.000 1.046 27 K CA 1.085 57.440 56.287 0.114 0.000 0.933 27 K CB -0.204 32.336 32.500 0.066 0.000 0.728 27 K HN 0.340 nan 8.250 nan 0.000 0.454 28 N N -0.423 118.365 118.700 0.146 0.000 2.398 28 N HA 0.006 4.598 4.740 -0.248 0.000 0.188 28 N C 0.936 176.531 175.510 0.142 0.000 1.122 28 N CA 0.956 54.081 53.050 0.126 0.000 0.866 28 N CB 1.154 39.714 38.487 0.122 0.000 0.970 28 N HN 0.386 nan 8.380 nan 0.000 0.462 29 G N 0.605 109.526 108.800 0.202 0.000 2.176 29 G HA2 -0.222 3.589 3.960 -0.248 0.000 0.253 29 G HA3 -0.222 3.589 3.960 -0.248 0.000 0.253 29 G C -0.342 174.772 174.900 0.357 0.000 0.979 29 G CA -0.151 45.086 45.100 0.229 0.000 0.641 29 G HN 0.254 nan 8.290 nan 0.000 0.530 30 D N -0.285 120.288 120.400 0.289 0.000 2.372 30 D HA 0.490 4.981 4.640 -0.248 0.000 0.243 30 D C -0.103 176.259 176.300 0.105 0.000 1.121 30 D CA 0.092 54.166 54.000 0.125 0.000 0.898 30 D CB 0.918 41.705 40.800 -0.022 0.000 1.202 30 D HN 0.064 nan 8.370 nan 0.000 0.428 31 F N 2.424 122.141 119.950 -0.389 0.000 2.443 31 F HA 0.375 4.748 4.527 -0.256 0.000 0.335 31 F C -1.144 174.238 175.800 -0.697 0.000 1.104 31 F CA -0.611 57.008 58.000 -0.635 0.000 1.013 31 F CB 0.601 39.162 39.000 -0.732 0.000 1.136 31 F HN 0.162 nan 8.300 nan 0.000 0.470 32 Y N 5.760 125.435 120.300 -1.041 0.000 2.576 32 Y HA 0.700 5.100 4.550 -0.251 0.000 0.346 32 Y C -0.319 175.010 175.900 -0.951 0.000 1.018 32 Y CA -1.426 56.224 58.100 -0.750 0.000 1.050 32 Y CB 1.731 39.955 38.460 -0.392 0.000 1.280 32 Y HN 0.581 nan 8.280 nan 0.000 0.474 33 I N -0.579 119.760 120.570 -0.385 0.000 3.006 33 I HA 0.901 4.922 4.170 -0.248 0.000 0.306 33 I C -1.267 174.776 176.117 -0.122 0.000 1.250 33 I CA -1.513 59.620 61.300 -0.279 0.000 0.996 33 I CB 2.253 40.128 38.000 -0.208 0.000 1.261 33 I HN 0.410 nan 8.210 nan 0.000 0.442 34 V N 0.546 120.416 119.914 -0.072 0.000 2.881 34 V HA 0.958 4.929 4.120 -0.248 0.000 0.316 34 V C 0.096 176.183 176.094 -0.012 0.000 1.070 34 V CA -0.408 61.864 62.300 -0.046 0.000 0.976 34 V CB 1.463 33.257 31.823 -0.048 0.000 1.038 34 V HN 1.103 nan 8.190 nan 0.000 0.446 35 A N 3.229 126.038 122.820 -0.019 0.000 2.978 35 A HA 0.682 4.853 4.320 -0.248 0.000 0.341 35 A C -1.407 176.165 177.584 -0.020 0.000 1.105 35 A CA -1.305 50.727 52.037 -0.009 0.000 0.819 35 A CB 0.479 19.471 19.000 -0.014 0.000 1.080 35 A HN 0.748 nan 8.150 nan 0.000 0.476 36 P HA -0.136 nan 4.420 nan 0.000 0.220 36 P C 1.143 178.427 177.300 -0.026 0.000 1.148 36 P CA 1.608 64.697 63.100 -0.018 0.000 0.803 36 P CB 0.307 32.008 31.700 0.002 0.000 0.782 37 A N -0.174 122.623 122.820 -0.039 0.000 2.238 37 A HA 0.165 4.336 4.320 -0.248 0.000 0.208 37 A C 1.006 178.574 177.584 -0.027 0.000 1.177 37 A CA -0.014 51.998 52.037 -0.042 0.000 0.804 37 A CB -0.753 18.204 19.000 -0.073 0.000 0.823 37 A HN 0.023 nan 8.150 nan 0.000 0.482 38 V N 1.611 121.510 119.914 -0.024 0.000 2.585 38 V HA 0.122 4.094 4.120 -0.248 0.000 0.296 38 V C 0.087 176.171 176.094 -0.017 0.000 1.035 38 V CA 0.303 62.591 62.300 -0.020 0.000 1.084 38 V CB 0.462 32.271 31.823 -0.022 0.000 0.953 38 V HN 0.578 nan 8.190 nan 0.000 0.483 39 E N 3.297 123.489 120.200 -0.013 0.000 2.317 39 E HA 0.667 4.868 4.350 -0.248 0.000 0.270 39 E C -1.599 174.995 176.600 -0.011 0.000 0.885 39 E CA -0.824 55.571 56.400 -0.010 0.000 0.760 39 E CB 2.801 32.498 29.700 -0.005 0.000 1.227 39 E HN 0.375 nan 8.360 nan 0.000 0.434 40 V N 2.514 122.421 119.914 -0.012 0.000 2.443 40 V HA 0.216 4.187 4.120 -0.248 0.000 0.293 40 V C -0.037 176.049 176.094 -0.014 0.000 1.021 40 V CA -0.676 61.617 62.300 -0.013 0.000 0.848 40 V CB 0.765 32.578 31.823 -0.017 0.000 0.998 40 V HN 0.873 nan 8.190 nan 0.000 0.424 41 N N 3.819 122.512 118.700 -0.011 0.000 2.754 41 N HA -0.223 4.368 4.740 -0.248 0.000 0.248 41 N C 1.092 176.597 175.510 -0.008 0.000 1.093 41 N CA 0.445 53.488 53.050 -0.011 0.000 0.699 41 N CB -0.795 37.682 38.487 -0.016 0.000 1.016 41 N HN 1.387 nan 8.380 nan 0.000 0.552 42 G N -0.721 108.076 108.800 -0.005 0.000 2.184 42 G HA2 -0.370 3.441 3.960 -0.248 0.000 0.264 42 G HA3 -0.370 3.441 3.960 -0.248 0.000 0.264 42 G C -0.026 174.875 174.900 0.002 0.000 0.975 42 G CA 1.103 46.203 45.100 -0.001 0.000 0.642 42 G HN 0.489 nan 8.290 nan 0.000 0.536 43 K N 0.588 120.986 120.400 -0.003 0.000 2.203 43 K HA 0.539 4.711 4.320 -0.248 0.000 0.251 43 K C -2.671 173.931 176.600 0.003 0.000 0.944 43 K CA -2.361 53.926 56.287 0.001 0.000 0.829 43 K CB 1.784 34.275 32.500 -0.014 0.000 1.125 43 K HN -0.093 nan 8.250 nan 0.000 0.430 44 P HA -0.074 nan 4.420 nan 0.000 0.262 44 P C -0.936 176.362 177.300 -0.002 0.000 1.182 44 P CA 0.342 63.448 63.100 0.010 0.000 0.761 44 P CB 0.548 32.265 31.700 0.029 0.000 0.795 45 A N 3.395 126.206 122.820 -0.015 0.000 3.165 45 A HA 0.490 4.661 4.320 -0.248 0.000 0.212 45 A C 0.675 178.236 177.584 -0.038 0.000 0.935 45 A CA -0.169 51.852 52.037 -0.027 0.000 1.100 45 A CB -0.365 18.622 19.000 -0.023 0.000 1.260 45 A HN 0.571 nan 8.150 nan 0.000 0.532 46 G N 0.027 108.800 108.800 -0.046 0.000 2.474 46 G HA2 0.410 4.221 3.960 -0.248 0.000 0.233 46 G HA3 0.410 4.221 3.960 -0.248 0.000 0.233 46 G C -0.150 174.705 174.900 -0.074 0.000 1.278 46 G CA 0.240 45.306 45.100 -0.056 0.000 0.861 46 G HN 0.564 nan 8.290 nan 0.000 0.567 47 E N -0.364 119.798 120.200 -0.064 0.000 2.312 47 E HA 0.483 4.685 4.350 -0.248 0.000 0.267 47 E C -0.611 175.948 176.600 -0.068 0.000 0.894 47 E CA -0.675 55.684 56.400 -0.067 0.000 0.773 47 E CB 2.457 32.130 29.700 -0.044 0.000 1.241 47 E HN 0.346 nan 8.360 nan 0.000 0.432 48 I N 3.029 123.557 120.570 -0.071 0.000 2.362 48 I HA 0.289 4.311 4.170 -0.248 0.000 0.289 48 I C -1.208 174.899 176.117 -0.015 0.000 0.994 48 I CA -0.701 60.562 61.300 -0.061 0.000 1.158 48 I CB 0.684 38.629 38.000 -0.092 0.000 1.315 48 I HN 0.155 nan 8.210 nan 0.000 0.451 49 L N 6.241 127.462 121.223 -0.004 0.000 2.341 49 L HA 0.579 4.771 4.340 -0.248 0.000 0.267 49 L C -0.089 176.785 176.870 0.007 0.000 1.009 49 L CA -0.578 54.263 54.840 0.002 0.000 0.819 49 L CB 1.554 43.593 42.059 -0.032 0.000 1.323 49 L HN 0.490 nan 8.230 nan 0.000 0.425 50 R N 2.046 122.517 120.500 -0.048 0.000 2.393 50 R HA 0.699 4.890 4.340 -0.248 0.000 0.310 50 R C -1.256 174.922 176.300 -0.204 0.000 0.968 50 R CA -0.589 55.339 56.100 -0.287 0.000 0.867 50 R CB 0.912 31.044 30.300 -0.280 0.000 1.124 50 R HN 0.484 nan 8.270 nan 0.000 0.450 51 I N 3.117 123.554 120.570 -0.221 0.000 2.441 51 I HA 0.168 4.190 4.170 -0.248 0.000 0.295 51 I C -0.229 175.882 176.117 -0.009 0.000 0.994 51 I CA -0.692 60.584 61.300 -0.040 0.000 1.144 51 I CB 1.603 39.676 38.000 0.122 0.000 1.314 51 I HN 0.658 nan 8.210 nan 0.000 0.445 52 D N 6.455 126.858 120.400 0.005 0.000 2.365 52 D HA 0.171 4.662 4.640 -0.248 0.000 0.237 52 D C 1.160 177.484 176.300 0.041 0.000 1.190 52 D CA -0.226 53.782 54.000 0.013 0.000 0.867 52 D CB 1.027 41.831 40.800 0.008 0.000 1.050 52 D HN 0.428 nan 8.370 nan 0.000 0.491 53 L N 3.304 124.555 121.223 0.047 0.000 2.187 53 L HA -0.185 4.006 4.340 -0.248 0.000 0.213 53 L C 2.317 179.230 176.870 0.073 0.000 1.100 53 L CA 0.826 55.703 54.840 0.063 0.000 0.765 53 L CB -0.226 41.869 42.059 0.060 0.000 0.904 53 L HN 0.269 nan 8.230 nan 0.000 0.437 54 K N -0.239 120.192 120.400 0.052 0.000 2.062 54 K HA -0.060 4.111 4.320 -0.248 0.000 0.205 54 K C 2.091 178.711 176.600 0.033 0.000 1.051 54 K CA 1.907 58.220 56.287 0.043 0.000 0.941 54 K CB -0.361 32.160 32.500 0.034 0.000 0.719 54 K HN 0.440 nan 8.250 nan 0.000 0.440 55 T N -4.497 110.073 114.554 0.027 0.000 2.971 55 T HA 0.247 4.448 4.350 -0.248 0.000 0.252 55 T C 1.284 175.993 174.700 0.014 0.000 1.022 55 T CA 0.738 62.849 62.100 0.017 0.000 0.980 55 T CB 0.687 69.562 68.868 0.012 0.000 1.044 55 T HN 0.262 nan 8.240 nan 0.000 0.501 56 G N 1.911 110.726 108.800 0.025 0.000 2.176 56 G HA2 -0.282 3.529 3.960 -0.248 0.000 0.253 56 G HA3 -0.282 3.529 3.960 -0.248 0.000 0.253 56 G C -0.013 174.895 174.900 0.014 0.000 0.979 56 G CA 0.242 45.356 45.100 0.024 0.000 0.641 56 G HN 0.868 nan 8.290 nan 0.000 0.530 57 K N 1.046 121.451 120.400 0.009 0.000 2.484 57 K HA 0.311 4.482 4.320 -0.248 0.000 0.280 57 K C 0.222 176.819 176.600 -0.004 0.000 1.013 57 K CA 0.313 56.600 56.287 0.001 0.000 1.029 57 K CB 0.145 32.645 32.500 -0.001 0.000 0.902 57 K HN 0.300 nan 8.250 nan 0.000 0.481 58 K N 2.657 123.052 120.400 -0.008 0.000 2.182 58 K HA 0.259 4.430 4.320 -0.248 0.000 0.262 58 K C -1.011 175.580 176.600 -0.016 0.000 0.957 58 K CA -0.686 55.592 56.287 -0.015 0.000 0.842 58 K CB 2.089 34.582 32.500 -0.012 0.000 1.099 58 K HN 0.465 nan 8.250 nan 0.000 0.438 59 T N 1.515 116.055 114.554 -0.022 0.000 2.840 59 T HA 0.199 4.401 4.350 -0.248 0.000 0.287 59 T C -0.403 174.295 174.700 -0.004 0.000 0.991 59 T CA -0.714 61.379 62.100 -0.012 0.000 0.964 59 T CB 1.272 70.133 68.868 -0.012 0.000 0.954 59 T HN 0.177 nan 8.240 nan 0.000 0.438 60 V N 5.642 125.556 119.914 -0.000 0.000 2.439 60 V HA 0.159 4.130 4.120 -0.248 0.000 0.271 60 V C 1.525 177.628 176.094 0.014 0.000 1.040 60 V CA 0.077 62.377 62.300 0.001 0.000 1.002 60 V CB -0.102 31.718 31.823 -0.006 0.000 1.000 60 V HN 0.911 nan 8.190 nan 0.000 0.477 61 I N 1.494 122.079 120.570 0.026 0.000 3.708 61 I HA 0.395 4.416 4.170 -0.248 0.000 0.302 61 I C 0.667 176.792 176.117 0.014 0.000 1.255 61 I CA 0.364 61.689 61.300 0.040 0.000 1.362 61 I CB 0.611 38.667 38.000 0.092 0.000 1.100 61 I HN 0.603 nan 8.210 nan 0.000 0.434 62 C N 1.286 120.576 119.300 -0.018 0.000 3.113 62 C HA 0.425 4.736 4.460 -0.248 0.000 0.376 62 C C -0.960 173.972 174.990 -0.096 0.000 1.077 62 C CA -0.767 58.221 59.018 -0.051 0.000 1.253 62 C CB 1.617 29.308 27.740 -0.081 0.000 1.637 62 C HN 0.436 nan 8.230 nan 0.000 0.535 63 K N 5.511 125.852 120.400 -0.099 0.000 2.762 63 K HA 0.362 4.534 4.320 -0.248 0.000 0.180 63 K C -2.300 174.201 176.600 -0.166 0.000 1.067 63 K CA -0.971 55.249 56.287 -0.111 0.000 0.973 63 K CB 0.913 33.380 32.500 -0.054 0.000 1.290 63 K HN 0.665 nan 8.250 nan 0.000 0.604 64 P HA -0.061 nan 4.420 nan 0.000 0.265 64 P C -1.168 175.975 177.300 -0.263 0.000 1.193 64 P CA 0.420 63.127 63.100 -0.655 0.000 0.765 64 P CB 0.712 31.710 31.700 -1.170 0.000 0.823 65 E N 1.174 121.360 120.200 -0.023 0.000 2.352 65 E HA 0.518 4.719 4.350 -0.248 0.000 0.280 65 E C -1.832 174.913 176.600 0.241 0.000 0.930 65 E CA -1.126 55.331 56.400 0.095 0.000 0.765 65 E CB 1.672 31.410 29.700 0.063 0.000 1.219 65 E HN 0.066 nan 8.360 nan 0.000 0.434 66 V N 3.201 123.239 119.914 0.206 0.000 2.443 66 V HA 0.301 4.273 4.120 -0.248 0.000 0.293 66 V C -0.272 175.936 176.094 0.190 0.000 1.021 66 V CA -1.030 61.386 62.300 0.193 0.000 0.848 66 V CB 1.099 33.023 31.823 0.169 0.000 0.998 66 V HN 0.889 nan 8.190 nan 0.000 0.424 67 N N 4.146 122.925 118.700 0.131 0.000 2.727 67 N HA -0.217 4.374 4.740 -0.248 0.000 0.249 67 N C 1.165 176.733 175.510 0.097 0.000 1.048 67 N CA 1.583 54.706 53.050 0.122 0.000 0.714 67 N CB -1.049 37.530 38.487 0.154 0.000 0.959 67 N HN 1.554 nan 8.380 nan 0.000 0.544 68 G N -2.219 106.592 108.800 0.018 0.000 2.176 68 G HA2 -0.352 3.459 3.960 -0.248 0.000 0.253 68 G HA3 -0.352 3.459 3.960 -0.248 0.000 0.253 68 G C -0.296 174.448 174.900 -0.261 0.000 0.979 68 G CA 0.341 45.359 45.100 -0.137 0.000 0.641 68 G HN 0.447 nan 8.290 nan 0.000 0.530 69 Y N 1.441 121.747 120.300 0.010 0.000 2.342 69 Y HA 0.554 4.954 4.550 -0.249 0.000 0.338 69 Y C 1.199 177.097 175.900 -0.003 0.000 0.965 69 Y CA -0.170 57.931 58.100 0.003 0.000 1.159 69 Y CB 1.558 40.020 38.460 0.002 0.000 1.157 69 Y HN 0.300 nan 8.280 nan 0.000 0.486 70 G N 1.547 110.403 108.800 0.095 0.000 2.527 70 G HA2 0.424 4.235 3.960 -0.248 0.000 0.248 70 G HA3 0.424 4.235 3.960 -0.248 0.000 0.248 70 G C 0.315 175.232 174.900 0.028 0.000 1.231 70 G CA -0.192 44.929 45.100 0.035 0.000 0.838 70 G HN 0.829 nan 8.290 nan 0.000 0.570 71 G N -0.940 107.837 108.800 -0.038 0.000 2.502 71 G HA2 0.516 4.328 3.960 -0.248 0.000 0.305 71 G HA3 0.516 4.328 3.960 -0.248 0.000 0.305 71 G C -0.278 174.587 174.900 -0.058 0.000 1.190 71 G CA -0.766 44.295 45.100 -0.065 0.000 0.933 71 G HN 0.591 nan 8.290 nan 0.000 0.503 72 I N 2.030 122.567 120.570 -0.055 0.000 2.862 72 I HA 0.204 4.225 4.170 -0.248 0.000 0.285 72 I C -2.260 173.827 176.117 -0.050 0.000 1.339 72 I CA -1.628 59.648 61.300 -0.039 0.000 1.002 72 I CB 1.963 39.956 38.000 -0.012 0.000 1.618 72 I HN 0.220 nan 8.210 nan 0.000 0.593 73 P HA 0.065 nan 4.420 nan 0.000 0.267 73 P C 0.296 177.573 177.300 -0.040 0.000 1.209 73 P CA 0.289 63.342 63.100 -0.079 0.000 0.763 73 P CB 2.003 33.635 31.700 -0.114 0.000 0.816 74 A N 3.321 126.127 122.820 -0.024 0.000 2.242 74 A HA 0.533 4.704 4.320 -0.248 0.000 0.205 74 A C 0.903 178.499 177.584 0.020 0.000 1.353 74 A CA 0.624 52.670 52.037 0.015 0.000 1.005 74 A CB 0.190 19.211 19.000 0.034 0.000 1.127 74 A HN 0.593 nan 8.150 nan 0.000 0.498 75 G N -1.345 107.452 108.800 -0.005 0.000 2.659 75 G HA2 0.513 4.324 3.960 -0.248 0.000 0.296 75 G HA3 0.513 4.324 3.960 -0.248 0.000 0.296 75 G C -1.139 173.749 174.900 -0.021 0.000 1.369 75 G CA -0.304 44.796 45.100 0.001 0.000 0.937 75 G HN 0.365 nan 8.290 nan 0.000 0.485 76 C N 0.053 119.341 119.300 -0.020 0.000 2.994 76 C HA 0.887 5.199 4.460 -0.248 0.000 0.304 76 C C -0.914 174.096 174.990 0.034 0.000 1.273 76 C CA -0.925 58.082 59.018 -0.020 0.000 1.537 76 C CB 2.141 29.830 27.740 -0.084 0.000 2.001 76 C HN 0.703 nan 8.230 nan 0.000 0.471 77 Q N 0.438 120.307 119.800 0.115 0.000 2.309 77 Q HA 0.339 4.530 4.340 -0.248 0.000 0.273 77 Q C -0.980 175.257 176.000 0.395 0.000 1.040 77 Q CA -0.213 55.744 55.803 0.256 0.000 0.834 77 Q CB 2.081 30.921 28.738 0.170 0.000 1.345 77 Q HN 0.975 nan 8.270 nan 0.000 0.414 78 c N 2.087 120.944 118.600 0.428 0.000 2.527 78 c HA 0.369 4.790 4.570 -0.248 0.000 0.396 78 c C 0.169 174.523 174.090 0.440 0.000 1.289 78 c CA -0.132 56.419 56.329 0.370 0.000 2.047 78 c CB 0.168 42.861 42.510 0.304 0.000 2.568 78 c HN 0.701 nan 8.230 nan 0.000 0.573 79 D N 2.992 123.614 120.400 0.370 0.000 2.256 79 D HA 0.188 4.680 4.640 -0.248 0.000 0.250 79 D C 0.992 177.287 176.300 -0.009 0.000 1.093 79 D CA -0.094 54.057 54.000 0.252 0.000 0.882 79 D CB 0.829 41.882 40.800 0.421 0.000 1.185 79 D HN 0.763 nan 8.370 nan 0.000 0.437 80 R N 2.431 122.735 120.500 -0.328 0.000 2.119 80 R HA -0.040 4.151 4.340 -0.248 0.000 0.222 80 R C 0.169 176.327 176.300 -0.237 0.000 1.088 80 R CA 0.876 56.691 56.100 -0.476 0.000 0.984 80 R CB 0.315 29.943 30.300 -1.121 0.000 0.884 80 R HN 0.428 nan 8.270 nan 0.000 0.447 81 D N -0.424 119.893 120.400 -0.139 0.000 2.349 81 D HA 0.193 4.685 4.640 -0.248 0.000 0.214 81 D C -0.270 176.040 176.300 0.016 0.000 1.063 81 D CA 0.365 54.332 54.000 -0.055 0.000 0.847 81 D CB 1.217 41.994 40.800 -0.038 0.000 0.933 81 D HN 0.259 nan 8.370 nan 0.000 0.513 82 A N 0.174 123.022 122.820 0.047 0.000 2.609 82 A HA 0.464 4.636 4.320 -0.248 0.000 0.291 82 A C -1.023 176.604 177.584 0.071 0.000 1.096 82 A CA -0.789 51.288 52.037 0.066 0.000 0.684 82 A CB 0.775 19.829 19.000 0.091 0.000 1.282 82 A HN -0.085 nan 8.150 nan 0.000 0.412 83 N N 0.982 119.716 118.700 0.057 0.000 3.298 83 N HA 0.304 4.896 4.740 -0.248 0.000 0.292 83 N C -0.480 175.047 175.510 0.029 0.000 1.271 83 N CA -0.038 53.044 53.050 0.053 0.000 1.184 83 N CB 0.009 38.528 38.487 0.054 0.000 1.452 83 N HN 0.618 nan 8.380 nan 0.000 0.534 84 Q N 0.368 120.191 119.800 0.039 0.000 2.456 84 Q HA 0.505 4.696 4.340 -0.248 0.000 0.284 84 Q C -1.441 174.569 176.000 0.015 0.000 1.061 84 Q CA -0.979 54.814 55.803 -0.017 0.000 0.799 84 Q CB 1.763 30.476 28.738 -0.041 0.000 1.445 84 Q HN 0.112 nan 8.270 nan 0.000 0.411 85 L N 1.340 122.511 121.223 -0.087 0.000 2.346 85 L HA 0.571 4.762 4.340 -0.248 0.000 0.274 85 L C -1.093 175.738 176.870 -0.065 0.000 1.007 85 L CA -0.861 53.964 54.840 -0.025 0.000 0.818 85 L CB 1.283 43.225 42.059 -0.194 0.000 1.284 85 L HN 0.587 nan 8.230 nan 0.000 0.424 86 F N 2.134 122.109 119.950 0.042 0.000 2.405 86 F HA 0.448 4.826 4.527 -0.250 0.000 0.355 86 F C 0.072 175.826 175.800 -0.077 0.000 1.121 86 F CA -0.483 57.510 58.000 -0.011 0.000 1.112 86 F CB 1.639 40.631 39.000 -0.013 0.000 1.126 86 F HN -0.022 nan 8.300 nan 0.000 0.481 87 V N 3.531 123.430 119.914 -0.025 0.000 2.487 87 V HA 0.657 4.628 4.120 -0.248 0.000 0.298 87 V C -0.112 175.941 176.094 -0.067 0.000 1.028 87 V CA -1.186 61.079 62.300 -0.058 0.000 0.860 87 V CB 1.504 33.261 31.823 -0.110 0.000 0.991 87 V HN 0.843 nan 8.190 nan 0.000 0.427 88 A N 3.307 126.095 122.820 -0.054 0.000 2.354 88 A HA 0.517 4.689 4.320 -0.248 0.000 0.281 88 A C -0.205 177.341 177.584 -0.064 0.000 1.174 88 A CA -0.148 51.853 52.037 -0.061 0.000 0.828 88 A CB 0.127 19.102 19.000 -0.041 0.000 1.099 88 A HN 0.805 nan 8.150 nan 0.000 0.516 89 D N 3.397 123.751 120.400 -0.076 0.000 2.408 89 D HA 0.272 4.763 4.640 -0.248 0.000 0.243 89 D C 0.878 177.144 176.300 -0.057 0.000 1.075 89 D CA -0.515 53.441 54.000 -0.073 0.000 0.832 89 D CB 1.044 41.787 40.800 -0.096 0.000 1.162 89 D HN 0.400 nan 8.370 nan 0.000 0.515 90 M N 2.570 122.147 119.600 -0.038 0.000 2.446 90 M HA -0.089 4.242 4.480 -0.248 0.000 0.263 90 M C 1.317 177.605 176.300 -0.020 0.000 1.066 90 M CA 1.111 56.397 55.300 -0.024 0.000 1.087 90 M CB -0.198 32.403 32.600 0.001 0.000 1.406 90 M HN 0.308 nan 8.290 nan 0.000 0.459 91 R N -0.850 119.634 120.500 -0.027 0.000 2.287 91 R HA 0.311 4.503 4.340 -0.248 0.000 0.197 91 R C 1.758 178.032 176.300 -0.044 0.000 0.900 91 R CA 0.439 56.523 56.100 -0.026 0.000 1.052 91 R CB 0.212 30.511 30.300 -0.002 0.000 1.117 91 R HN 0.365 nan 8.270 nan 0.000 0.568 92 L N -0.785 120.409 121.223 -0.048 0.000 2.664 92 L HA 0.310 4.501 4.340 -0.248 0.000 0.233 92 L C 1.114 177.943 176.870 -0.068 0.000 1.113 92 L CA 0.413 55.226 54.840 -0.046 0.000 0.896 92 L CB 0.274 42.317 42.059 -0.027 0.000 1.163 92 L HN 0.291 nan 8.230 nan 0.000 0.497 93 G N 1.313 110.061 108.800 -0.086 0.000 2.603 93 G HA2 -0.275 3.536 3.960 -0.248 0.000 0.245 93 G HA3 -0.275 3.536 3.960 -0.248 0.000 0.245 93 G C -0.898 173.915 174.900 -0.144 0.000 1.195 93 G CA -0.114 44.910 45.100 -0.128 0.000 0.953 93 G HN -0.000 nan 8.290 nan 0.000 0.566 94 L N 1.483 122.592 121.223 -0.190 0.000 2.287 94 L HA 0.826 5.017 4.340 -0.248 0.000 0.287 94 L C -0.086 176.682 176.870 -0.170 0.000 1.022 94 L CA -0.618 54.105 54.840 -0.194 0.000 0.814 94 L CB 0.990 42.877 42.059 -0.286 0.000 1.217 94 L HN 0.601 nan 8.230 nan 0.000 0.420 95 L N 5.280 126.422 121.223 -0.136 0.000 2.333 95 L HA 0.707 4.898 4.340 -0.248 0.000 0.269 95 L C -0.856 175.879 176.870 -0.224 0.000 1.010 95 L CA -1.175 53.604 54.840 -0.102 0.000 0.818 95 L CB 2.110 44.147 42.059 -0.037 0.000 1.306 95 L HN 0.231 nan 8.230 nan 0.000 0.430 96 V N 2.483 122.245 119.914 -0.252 0.000 2.378 96 V HA 0.393 4.364 4.120 -0.248 0.000 0.288 96 V C -0.257 175.713 176.094 -0.207 0.000 1.016 96 V CA -0.552 61.464 62.300 -0.474 0.000 0.840 96 V CB 2.070 33.537 31.823 -0.593 0.000 0.994 96 V HN 0.426 nan 8.190 nan 0.000 0.431 97 V N 5.068 124.864 119.914 -0.196 0.000 2.417 97 V HA 0.431 4.402 4.120 -0.248 0.000 0.291 97 V C -0.200 175.833 176.094 -0.100 0.000 1.024 97 V CA -0.834 61.415 62.300 -0.085 0.000 0.861 97 V CB 1.799 33.557 31.823 -0.108 0.000 0.985 97 V HN 0.758 nan 8.190 nan 0.000 0.436 98 Q N 2.129 121.901 119.800 -0.046 0.000 2.286 98 Q HA 0.188 4.379 4.340 -0.248 0.000 0.257 98 Q C 1.418 177.399 176.000 -0.032 0.000 0.941 98 Q CA 0.057 55.837 55.803 -0.038 0.000 0.912 98 Q CB 1.315 30.045 28.738 -0.014 0.000 1.192 98 Q HN 0.995 nan 8.270 nan 0.000 0.410 99 T N -1.538 112.993 114.554 -0.039 0.000 3.052 99 T HA -0.182 4.019 4.350 -0.248 0.000 0.270 99 T C 0.696 175.431 174.700 0.057 0.000 1.147 99 T CA 1.442 63.539 62.100 -0.004 0.000 1.089 99 T CB -0.126 68.770 68.868 0.047 0.000 0.875 99 T HN 0.621 nan 8.240 nan 0.000 0.541 100 D N 0.159 120.581 120.400 0.037 0.000 2.354 100 D HA 0.319 4.810 4.640 -0.248 0.000 0.209 100 D C 1.448 177.771 176.300 0.038 0.000 1.015 100 D CA 0.379 54.404 54.000 0.042 0.000 0.867 100 D CB -0.323 40.496 40.800 0.032 0.000 0.933 100 D HN 0.495 nan 8.370 nan 0.000 0.520 101 G N -0.403 108.419 108.800 0.036 0.000 2.157 101 G HA2 -0.007 3.804 3.960 -0.248 0.000 0.114 101 G HA3 -0.007 3.804 3.960 -0.248 0.000 0.114 101 G C 0.088 175.026 174.900 0.063 0.000 1.041 101 G CA -0.130 44.996 45.100 0.044 0.000 0.714 101 G HN 0.795 nan 8.290 nan 0.000 0.492 102 T N -1.538 113.058 114.554 0.069 0.000 2.883 102 T HA 0.888 5.089 4.350 -0.248 0.000 0.301 102 T C -0.670 174.119 174.700 0.148 0.000 1.158 102 T CA -0.422 61.731 62.100 0.088 0.000 1.007 102 T CB 2.858 71.728 68.868 0.004 0.000 1.186 102 T HN 1.652 nan 8.240 nan 0.000 0.499 103 F N -1.227 118.679 119.950 -0.073 0.000 2.662 103 F HA 0.888 5.268 4.527 -0.244 0.000 0.312 103 F C -1.136 174.606 175.800 -0.096 0.000 1.113 103 F CA -1.099 56.841 58.000 -0.100 0.000 0.951 103 F CB 1.695 40.633 39.000 -0.104 0.000 1.344 103 F HN 0.939 nan 8.300 nan 0.000 0.462 104 E N 1.049 121.129 120.200 -0.201 0.000 2.340 104 E HA 0.245 4.446 4.350 -0.248 0.000 0.273 104 E C -1.792 174.749 176.600 -0.098 0.000 0.891 104 E CA -0.725 55.502 56.400 -0.289 0.000 0.757 104 E CB 2.335 31.919 29.700 -0.193 0.000 1.231 104 E HN 0.861 nan 8.360 nan 0.000 0.439 105 E N 4.828 124.958 120.200 -0.115 0.000 2.152 105 E HA 0.102 4.303 4.350 -0.248 0.000 0.285 105 E C 1.096 177.627 176.600 -0.114 0.000 1.043 105 E CA -0.450 55.921 56.400 -0.048 0.000 0.839 105 E CB 0.599 30.282 29.700 -0.028 0.000 1.069 105 E HN 0.521 nan 8.360 nan 0.000 0.399 106 I N 3.010 123.478 120.570 -0.170 0.000 2.286 106 I HA -0.113 3.908 4.170 -0.248 0.000 0.248 106 I C 0.834 176.840 176.117 -0.186 0.000 1.115 106 I CA 1.255 62.409 61.300 -0.243 0.000 1.392 106 I CB -0.937 36.774 38.000 -0.483 0.000 1.065 106 I HN 0.522 nan 8.210 nan 0.000 0.418 107 A N -0.409 122.311 122.820 -0.168 0.000 2.582 107 A HA 0.406 4.577 4.320 -0.248 0.000 0.297 107 A C 0.511 178.030 177.584 -0.108 0.000 1.059 107 A CA -0.623 51.345 52.037 -0.115 0.000 0.705 107 A CB 0.891 19.826 19.000 -0.108 0.000 1.279 107 A HN 0.055 nan 8.150 nan 0.000 0.404 108 K N 0.184 120.540 120.400 -0.073 0.000 2.323 108 K HA 0.149 4.320 4.320 -0.248 0.000 0.197 108 K C 0.034 176.599 176.600 -0.059 0.000 1.043 108 K CA 0.886 57.133 56.287 -0.066 0.000 0.997 108 K CB 0.252 32.723 32.500 -0.048 0.000 0.807 108 K HN 0.592 nan 8.250 nan 0.000 0.497 109 K N 1.211 121.582 120.400 -0.048 0.000 2.477 109 K HA 0.103 4.274 4.320 -0.248 0.000 0.255 109 K C -1.261 175.329 176.600 -0.016 0.000 0.952 109 K CA -0.865 55.407 56.287 -0.025 0.000 0.826 109 K CB 1.871 34.365 32.500 -0.011 0.000 1.331 109 K HN -0.046 nan 8.250 nan 0.000 0.437 110 D N -0.413 120.000 120.400 0.020 0.000 2.440 110 D HA -0.016 4.475 4.640 -0.248 0.000 0.269 110 D C 0.939 177.270 176.300 0.053 0.000 1.249 110 D CA -0.445 53.589 54.000 0.057 0.000 1.055 110 D CB 0.275 41.182 40.800 0.177 0.000 1.104 110 D HN 0.394 nan 8.370 nan 0.000 0.561 111 S N -1.685 114.053 115.700 0.064 0.000 2.500 111 S HA -0.173 4.148 4.470 -0.248 0.000 0.239 111 S C 0.952 175.569 174.600 0.028 0.000 0.989 111 S CA 0.765 58.988 58.200 0.038 0.000 0.951 111 S CB -0.601 62.617 63.200 0.030 0.000 0.759 111 S HN 0.585 nan 8.310 nan 0.000 0.523 112 E N 0.329 120.549 120.200 0.034 0.000 2.501 112 E HA 0.320 4.521 4.350 -0.248 0.000 0.200 112 E C 1.071 177.682 176.600 0.018 0.000 1.016 112 E CA 0.097 56.510 56.400 0.021 0.000 0.921 112 E CB 0.242 29.954 29.700 0.020 0.000 1.034 112 E HN 0.648 nan 8.360 nan 0.000 0.468 113 G N 2.322 111.134 108.800 0.020 0.000 2.184 113 G HA2 -0.344 3.468 3.960 -0.248 0.000 0.264 113 G HA3 -0.344 3.468 3.960 -0.248 0.000 0.264 113 G C 0.302 175.208 174.900 0.011 0.000 0.975 113 G CA 0.306 45.412 45.100 0.011 0.000 0.642 113 G HN 0.188 nan 8.290 nan 0.000 0.536 114 R N -0.116 120.397 120.500 0.022 0.000 2.615 114 R HA 0.646 4.838 4.340 -0.248 0.000 0.270 114 R C 0.732 177.044 176.300 0.021 0.000 1.081 114 R CA -0.596 55.517 56.100 0.022 0.000 1.154 114 R CB 0.368 30.690 30.300 0.036 0.000 1.063 114 R HN 0.248 nan 8.270 nan 0.000 0.519 115 R N 1.112 121.616 120.500 0.007 0.000 2.590 115 R HA 0.046 4.237 4.340 -0.248 0.000 0.274 115 R C 0.120 176.428 176.300 0.015 0.000 1.061 115 R CA -0.207 55.889 56.100 -0.007 0.000 1.081 115 R CB 0.187 30.473 30.300 -0.024 0.000 0.984 115 R HN 0.425 nan 8.270 nan 0.000 0.448 116 M N 1.617 121.206 119.600 -0.019 0.000 2.245 116 M HA 0.024 4.355 4.480 -0.248 0.000 0.330 116 M C -0.238 176.072 176.300 0.018 0.000 1.098 116 M CA 0.953 56.232 55.300 -0.036 0.000 1.172 116 M CB 0.633 33.149 32.600 -0.140 0.000 1.467 116 M HN 0.424 nan 8.290 nan 0.000 0.454 117 Q N 1.174 121.036 119.800 0.105 0.000 2.226 117 Q HA 0.574 4.765 4.340 -0.248 0.000 0.256 117 Q C -0.110 175.922 176.000 0.053 0.000 0.962 117 Q CA -0.622 55.255 55.803 0.123 0.000 0.887 117 Q CB 1.370 30.247 28.738 0.232 0.000 1.282 117 Q HN 0.956 nan 8.270 nan 0.000 0.449 118 G N 0.622 109.439 108.800 0.027 0.000 2.380 118 G HA2 0.191 4.003 3.960 -0.248 0.000 0.242 118 G HA3 0.191 4.003 3.960 -0.248 0.000 0.242 118 G C -0.445 174.443 174.900 -0.019 0.000 1.298 118 G CA -0.283 44.809 45.100 -0.013 0.000 0.878 118 G HN 0.593 nan 8.290 nan 0.000 0.542 119 C N 2.187 121.462 119.300 -0.043 0.000 2.397 119 C HA 0.459 4.770 4.460 -0.248 0.000 0.343 119 C C 1.462 176.420 174.990 -0.055 0.000 1.188 119 C CA -0.748 58.245 59.018 -0.042 0.000 1.992 119 C CB 1.856 29.563 27.740 -0.054 0.000 2.358 119 C HN 0.951 nan 8.230 nan 0.000 0.518 120 N N 0.195 118.860 118.700 -0.058 0.000 2.646 120 N HA 0.078 4.669 4.740 -0.248 0.000 0.214 120 N C -0.439 175.066 175.510 -0.007 0.000 1.042 120 N CA 0.747 53.775 53.050 -0.037 0.000 0.925 120 N CB 0.474 38.922 38.487 -0.066 0.000 1.383 120 N HN 0.819 nan 8.380 nan 0.000 0.439 121 D N -0.701 119.694 120.400 -0.010 0.000 2.579 121 D HA 0.485 4.977 4.640 -0.248 0.000 0.257 121 D C -1.111 175.189 176.300 -0.000 0.000 1.176 121 D CA -0.317 53.687 54.000 0.008 0.000 0.914 121 D CB 2.246 43.064 40.800 0.029 0.000 1.431 121 D HN 0.377 nan 8.370 nan 0.000 0.454 122 C N -0.163 119.140 119.300 0.005 0.000 3.288 122 C HA 1.033 5.344 4.460 -0.248 0.000 0.318 122 C C -1.318 173.677 174.990 0.009 0.000 1.356 122 C CA -0.856 58.151 59.018 -0.017 0.000 1.359 122 C CB 0.784 28.466 27.740 -0.096 0.000 1.688 122 C HN 0.716 nan 8.230 nan 0.000 0.467 123 A N 1.028 123.860 122.820 0.019 0.000 2.429 123 A HA 0.756 4.927 4.320 -0.248 0.000 0.289 123 A C -1.310 176.359 177.584 0.141 0.000 1.043 123 A CA -0.162 51.941 52.037 0.110 0.000 0.722 123 A CB 0.594 19.678 19.000 0.141 0.000 1.243 123 A HN 0.797 nan 8.150 nan 0.000 0.415 124 F N 2.223 122.275 119.950 0.171 0.000 2.412 124 F HA 0.375 4.754 4.527 -0.247 0.000 0.348 124 F C 0.882 176.785 175.800 0.171 0.000 1.102 124 F CA -0.201 57.837 58.000 0.064 0.000 1.196 124 F CB 1.235 40.206 39.000 -0.049 0.000 1.144 124 F HN 0.743 nan 8.300 nan 0.000 0.541 125 D N 1.339 121.992 120.400 0.423 0.000 2.432 125 D HA 0.070 4.561 4.640 -0.248 0.000 0.258 125 D C 0.341 176.857 176.300 0.360 0.000 1.146 125 D CA -0.332 53.927 54.000 0.432 0.000 1.015 125 D CB 0.265 41.325 40.800 0.433 0.000 1.107 125 D HN 0.352 nan 8.370 nan 0.000 0.529 126 Y N -0.617 119.846 120.300 0.272 0.000 2.680 126 Y HA 0.016 4.417 4.550 -0.248 0.000 0.303 126 Y C 1.239 177.190 175.900 0.084 0.000 1.166 126 Y CA 0.406 58.541 58.100 0.059 0.000 1.344 126 Y CB -0.647 37.684 38.460 -0.215 0.000 1.002 126 Y HN 0.533 nan 8.280 nan 0.000 0.537 127 E N -1.391 118.929 120.200 0.200 0.000 2.474 127 E HA 0.221 4.423 4.350 -0.248 0.000 0.195 127 E C 1.597 178.157 176.600 -0.066 0.000 1.039 127 E CA 0.487 56.941 56.400 0.091 0.000 0.881 127 E CB 0.250 30.014 29.700 0.106 0.000 0.970 127 E HN 0.430 nan 8.360 nan 0.000 0.486 128 G N 1.863 110.458 108.800 -0.341 0.000 2.176 128 G HA2 -0.202 3.609 3.960 -0.248 0.000 0.232 128 G HA3 -0.202 3.609 3.960 -0.248 0.000 0.232 128 G C 0.001 174.757 174.900 -0.239 0.000 0.986 128 G CA -0.397 44.313 45.100 -0.650 0.000 0.643 128 G HN 0.143 nan 8.290 nan 0.000 0.522 129 N N 0.134 118.782 118.700 -0.086 0.000 2.514 129 N HA 0.489 5.080 4.740 -0.248 0.000 0.277 129 N C -0.559 174.876 175.510 -0.125 0.000 1.126 129 N CA -0.176 52.783 53.050 -0.150 0.000 0.978 129 N CB 1.948 40.299 38.487 -0.226 0.000 1.106 129 N HN 0.257 nan 8.380 nan 0.000 0.461 130 L N 3.097 124.125 121.223 -0.324 0.000 2.280 130 L HA 0.434 4.625 4.340 -0.248 0.000 0.287 130 L C -1.399 175.209 176.870 -0.437 0.000 1.023 130 L CA -0.646 53.928 54.840 -0.443 0.000 0.819 130 L CB 0.376 42.059 42.059 -0.626 0.000 1.212 130 L HN 0.426 nan 8.230 nan 0.000 0.420 131 W N 6.718 127.935 121.300 -0.137 0.000 2.331 131 W HA 0.625 5.135 4.660 -0.250 0.000 0.306 131 W C -0.429 176.039 176.519 -0.085 0.000 1.162 131 W CA -0.245 57.047 57.345 -0.088 0.000 1.232 131 W CB 0.643 30.044 29.460 -0.099 0.000 1.235 131 W HN 0.280 nan 8.180 nan 0.000 0.479 132 I N 3.102 123.745 120.570 0.122 0.000 2.509 132 I HA 0.398 4.420 4.170 -0.248 0.000 0.293 132 I C 0.302 176.478 176.117 0.098 0.000 1.020 132 I CA -1.109 60.240 61.300 0.082 0.000 1.088 132 I CB 2.062 40.097 38.000 0.059 0.000 1.267 132 I HN 0.316 nan 8.210 nan 0.000 0.430 133 T N 1.902 116.474 114.554 0.030 0.000 2.875 133 T HA 0.782 4.984 4.350 -0.248 0.000 0.284 133 T C -0.220 174.472 174.700 -0.013 0.000 0.995 133 T CA -0.742 61.341 62.100 -0.029 0.000 1.060 133 T CB 1.739 70.550 68.868 -0.094 0.000 0.967 133 T HN 0.745 nan 8.240 nan 0.000 0.476 134 A N 4.382 127.184 122.820 -0.029 0.000 2.943 134 A HA 0.583 4.754 4.320 -0.248 0.000 0.327 134 A C -1.935 175.563 177.584 -0.144 0.000 1.141 134 A CA -1.403 50.631 52.037 -0.006 0.000 0.773 134 A CB 0.982 20.132 19.000 0.250 0.000 1.143 134 A HN 0.679 nan 8.150 nan 0.000 0.463 135 P HA 0.107 nan 4.420 nan 0.000 0.240 135 P C 0.737 177.758 177.300 -0.465 0.000 1.190 135 P CA 0.889 63.597 63.100 -0.654 0.000 0.781 135 P CB 0.387 31.181 31.700 -1.509 0.000 0.931 136 A N 0.305 123.004 122.820 -0.201 0.000 2.246 136 A HA 0.608 4.779 4.320 -0.248 0.000 0.291 136 A C 0.960 178.676 177.584 0.221 0.000 1.103 136 A CA -0.072 51.976 52.037 0.018 0.000 0.844 136 A CB -0.197 18.806 19.000 0.006 0.000 1.136 136 A HN 0.183 nan 8.150 nan 0.000 0.500 137 G N -0.944 108.015 108.800 0.266 0.000 2.494 137 G HA2 0.457 4.268 3.960 -0.248 0.000 0.270 137 G HA3 0.457 4.268 3.960 -0.248 0.000 0.270 137 G C -0.247 174.690 174.900 0.062 0.000 1.423 137 G CA -0.602 44.603 45.100 0.174 0.000 1.055 137 G HN 0.806 nan 8.290 nan 0.000 0.536 138 E N -0.508 119.688 120.200 -0.008 0.000 2.481 138 E HA 0.178 4.379 4.350 -0.248 0.000 0.263 138 E C 0.839 177.414 176.600 -0.041 0.000 0.992 138 E CA -0.224 56.163 56.400 -0.023 0.000 0.938 138 E CB 0.962 30.631 29.700 -0.052 0.000 0.933 138 E HN 0.389 nan 8.360 nan 0.000 0.453 139 V N 0.181 120.064 119.914 -0.052 0.000 3.376 139 V HA 0.281 4.253 4.120 -0.248 0.000 0.303 139 V C 0.575 176.584 176.094 -0.142 0.000 1.100 139 V CA -0.522 61.730 62.300 -0.080 0.000 1.126 139 V CB 0.439 32.214 31.823 -0.080 0.000 1.085 139 V HN 0.758 nan 8.190 nan 0.000 0.480 140 A N 3.160 125.863 122.820 -0.195 0.000 2.507 140 A HA 0.362 4.534 4.320 -0.248 0.000 0.235 140 A C -0.513 176.841 177.584 -0.384 0.000 1.070 140 A CA -0.177 51.610 52.037 -0.416 0.000 0.768 140 A CB -0.640 18.058 19.000 -0.503 0.000 1.011 140 A HN 0.960 nan 8.150 nan 0.000 0.502 141 P HA 0.101 nan 4.420 nan 0.000 0.245 141 P C 0.476 177.518 177.300 -0.429 0.000 1.212 141 P CA 0.865 63.453 63.100 -0.853 0.000 0.774 141 P CB -0.296 31.114 31.700 -0.484 0.000 0.999 142 A N 0.892 123.558 122.820 -0.256 0.000 2.483 142 A HA 0.058 4.229 4.320 -0.248 0.000 0.238 142 A C 0.305 177.822 177.584 -0.111 0.000 1.070 142 A CA -0.039 51.913 52.037 -0.141 0.000 0.770 142 A CB -0.233 18.703 19.000 -0.106 0.000 1.008 142 A HN 0.062 nan 8.150 nan 0.000 0.497 143 D N 0.988 121.354 120.400 -0.056 0.000 2.455 143 D HA 0.328 4.820 4.640 -0.248 0.000 0.241 143 D C 0.694 176.986 176.300 -0.014 0.000 1.138 143 D CA 1.044 55.034 54.000 -0.017 0.000 0.877 143 D CB 0.842 41.639 40.800 -0.004 0.000 1.187 143 D HN 0.715 nan 8.370 nan 0.000 0.451 144 A N 2.372 125.200 122.820 0.013 0.000 2.462 144 A HA 0.413 4.584 4.320 -0.248 0.000 0.243 144 A C 0.549 178.165 177.584 0.053 0.000 1.076 144 A CA 0.213 52.269 52.037 0.032 0.000 0.773 144 A CB 0.656 19.684 19.000 0.046 0.000 1.010 144 A HN 0.467 nan 8.150 nan 0.000 0.493 145 T N -0.329 114.280 114.554 0.091 0.000 2.885 145 T HA 0.631 4.832 4.350 -0.248 0.000 0.322 145 T C -0.982 173.886 174.700 0.281 0.000 1.387 145 T CA 0.290 62.485 62.100 0.159 0.000 1.041 145 T CB 1.291 70.219 68.868 0.100 0.000 1.287 145 T HN 1.925 nan 8.240 nan 0.000 0.491 146 A N 1.198 124.227 122.820 0.348 0.000 2.454 146 A HA 0.724 4.896 4.320 -0.248 0.000 0.302 146 A C 0.528 178.222 177.584 0.183 0.000 1.079 146 A CA -0.226 51.990 52.037 0.299 0.000 0.731 146 A CB 1.516 20.718 19.000 0.338 0.000 1.299 146 A HN 1.272 nan 8.150 nan 0.000 0.413 147 S N 1.262 116.807 115.700 -0.259 0.000 2.602 147 S HA 0.114 4.435 4.470 -0.248 0.000 0.246 147 S C 0.983 175.563 174.600 -0.033 0.000 1.009 147 S CA -0.225 57.586 58.200 -0.647 0.000 1.052 147 S CB -0.329 62.154 63.200 -1.196 0.000 0.778 147 S HN 0.580 nan 8.310 nan 0.000 0.455 148 M N 0.624 120.323 119.600 0.164 0.000 2.229 148 M HA -0.011 4.321 4.480 -0.248 0.000 0.264 148 M C 1.676 177.986 176.300 0.017 0.000 1.063 148 M CA 1.581 56.912 55.300 0.052 0.000 1.114 148 M CB -0.851 31.692 32.600 -0.095 0.000 1.387 148 M HN 0.445 nan 8.290 nan 0.000 0.420 149 Q N -0.682 119.140 119.800 0.037 0.000 2.499 149 Q HA 0.121 4.313 4.340 -0.248 0.000 0.213 149 Q C 0.267 176.300 176.000 0.055 0.000 0.929 149 Q CA 0.529 56.359 55.803 0.045 0.000 0.904 149 Q CB 0.300 29.075 28.738 0.061 0.000 1.052 149 Q HN 0.255 nan 8.270 nan 0.000 0.589 150 E N 1.275 121.529 120.200 0.090 0.000 2.343 150 E HA 0.150 4.352 4.350 -0.248 0.000 0.269 150 E C -0.636 175.967 176.600 0.005 0.000 1.047 150 E CA -0.229 56.255 56.400 0.140 0.000 0.874 150 E CB 0.788 30.722 29.700 0.389 0.000 1.033 150 E HN -0.095 nan 8.360 nan 0.000 0.409 151 K N 1.980 122.411 120.400 0.051 0.000 2.222 151 K HA 0.165 4.337 4.320 -0.248 0.000 0.243 151 K C 0.020 176.643 176.600 0.037 0.000 1.160 151 K CA -0.098 56.175 56.287 -0.023 0.000 1.090 151 K CB -0.642 31.843 32.500 -0.024 0.000 1.694 151 K HN 0.393 nan 8.250 nan 0.000 0.361 152 F N -2.342 117.604 119.950 -0.006 0.000 2.772 152 F HA 0.436 4.816 4.527 -0.246 0.000 0.316 152 F C 0.641 176.423 175.800 -0.031 0.000 1.114 152 F CA -1.315 56.668 58.000 -0.028 0.000 1.191 152 F CB -0.085 38.903 39.000 -0.021 0.000 1.065 152 F HN 0.132 nan 8.300 nan 0.000 0.534 153 G N 1.144 109.808 108.800 -0.227 0.000 2.442 153 G HA2 0.453 4.264 3.960 -0.248 0.000 0.249 153 G HA3 0.453 4.264 3.960 -0.248 0.000 0.249 153 G C -0.525 174.373 174.900 -0.004 0.000 1.263 153 G CA -0.046 44.959 45.100 -0.159 0.000 0.846 153 G HN 0.318 nan 8.290 nan 0.000 0.555 154 S N 0.107 115.782 115.700 -0.042 0.000 2.715 154 S HA 0.701 5.022 4.470 -0.248 0.000 0.307 154 S C -0.656 173.859 174.600 -0.142 0.000 1.119 154 S CA -0.683 57.454 58.200 -0.105 0.000 0.937 154 S CB 1.594 64.617 63.200 -0.296 0.000 1.150 154 S HN 0.430 nan 8.310 nan 0.000 0.521 155 I N 1.610 122.058 120.570 -0.204 0.000 2.498 155 I HA 0.459 4.480 4.170 -0.248 0.000 0.290 155 I C -1.348 174.618 176.117 -0.250 0.000 1.032 155 I CA -0.520 60.702 61.300 -0.130 0.000 1.073 155 I CB 1.123 39.114 38.000 -0.015 0.000 1.251 155 I HN 0.650 nan 8.210 nan 0.000 0.426 156 Y N 3.587 123.883 120.300 -0.006 0.000 2.598 156 Y HA 0.579 4.980 4.550 -0.250 0.000 0.340 156 Y C 0.075 175.900 175.900 -0.126 0.000 1.038 156 Y CA -0.598 57.473 58.100 -0.049 0.000 1.100 156 Y CB 2.181 40.612 38.460 -0.048 0.000 1.281 156 Y HN 0.568 nan 8.280 nan 0.000 0.488 157 C N 3.058 122.325 119.300 -0.054 0.000 2.432 157 C HA 0.519 4.830 4.460 -0.248 0.000 0.334 157 C C -1.377 173.464 174.990 -0.249 0.000 1.155 157 C CA -0.917 57.817 59.018 -0.474 0.000 1.335 157 C CB -1.243 25.903 27.740 -0.989 0.000 1.964 157 C HN 0.679 nan 8.230 nan 0.000 0.444 158 F N 6.806 126.539 119.950 -0.361 0.000 2.350 158 F HA 0.487 4.865 4.527 -0.248 0.000 0.365 158 F C 0.936 176.582 175.800 -0.257 0.000 1.122 158 F CA -0.154 57.704 58.000 -0.237 0.000 1.139 158 F CB 0.971 39.866 39.000 -0.176 0.000 1.220 158 F HN 0.742 nan 8.300 nan 0.000 0.499 159 T N 0.834 114.996 114.554 -0.652 0.000 2.828 159 T HA 0.142 4.343 4.350 -0.248 0.000 0.290 159 T C 1.494 175.830 174.700 -0.607 0.000 1.019 159 T CA 0.069 61.849 62.100 -0.535 0.000 1.031 159 T CB 1.073 69.722 68.868 -0.365 0.000 1.001 159 T HN 0.692 nan 8.240 nan 0.000 0.531 160 T N -1.438 112.908 114.554 -0.346 0.000 2.977 160 T HA -0.127 4.074 4.350 -0.248 0.000 0.271 160 T C 1.079 175.645 174.700 -0.224 0.000 1.105 160 T CA 1.185 63.139 62.100 -0.244 0.000 1.116 160 T CB -0.517 68.267 68.868 -0.140 0.000 0.878 160 T HN 0.850 nan 8.240 nan 0.000 0.509 161 D N 0.573 120.823 120.400 -0.250 0.000 2.358 161 D HA 0.240 4.731 4.640 -0.248 0.000 0.224 161 D C 1.435 177.609 176.300 -0.210 0.000 1.123 161 D CA 0.293 54.188 54.000 -0.176 0.000 0.833 161 D CB -0.462 40.264 40.800 -0.123 0.000 0.946 161 D HN 0.562 nan 8.370 nan 0.000 0.505 162 G N 0.734 109.292 108.800 -0.402 0.000 2.143 162 G HA2 -0.254 3.557 3.960 -0.248 0.000 0.249 162 G HA3 -0.254 3.557 3.960 -0.248 0.000 0.249 162 G C 0.039 174.795 174.900 -0.241 0.000 0.981 162 G CA -0.266 44.621 45.100 -0.354 0.000 0.665 162 G HN 0.343 nan 8.290 nan 0.000 0.528 163 Q N -0.554 119.050 119.800 -0.326 0.000 2.279 163 Q HA 0.561 4.752 4.340 -0.248 0.000 0.256 163 Q C 0.183 176.159 176.000 -0.041 0.000 0.937 163 Q CA -0.416 55.309 55.803 -0.129 0.000 0.933 163 Q CB 1.463 30.125 28.738 -0.128 0.000 1.189 163 Q HN 0.363 nan 8.270 nan 0.000 0.417 164 M N 4.844 124.523 119.600 0.132 0.000 2.289 164 M HA 0.346 4.677 4.480 -0.248 0.000 0.354 164 M C -1.356 175.025 176.300 0.136 0.000 1.210 164 M CA -0.000 55.416 55.300 0.195 0.000 1.174 164 M CB -0.144 32.534 32.600 0.130 0.000 1.297 164 M HN 0.447 nan 8.290 nan 0.000 0.423 165 I N 2.906 123.537 120.570 0.101 0.000 2.336 165 I HA 0.267 4.289 4.170 -0.248 0.000 0.292 165 I C 0.191 176.388 176.117 0.134 0.000 0.991 165 I CA -0.577 60.774 61.300 0.084 0.000 1.227 165 I CB 1.480 39.467 38.000 -0.021 0.000 1.366 165 I HN 0.548 nan 8.210 nan 0.000 0.466 166 Q N 5.468 125.321 119.800 0.088 0.000 2.344 166 Q HA 0.134 4.325 4.340 -0.248 0.000 0.253 166 Q C 0.793 176.722 176.000 -0.118 0.000 1.050 166 Q CA -0.356 55.352 55.803 -0.158 0.000 0.912 166 Q CB 1.099 29.698 28.738 -0.232 0.000 1.258 166 Q HN 0.788 nan 8.270 nan 0.000 0.443 167 V N 0.295 120.143 119.914 -0.111 0.000 3.306 167 V HA 0.218 4.189 4.120 -0.248 0.000 0.264 167 V C 0.246 176.290 176.094 -0.083 0.000 1.149 167 V CA 0.674 62.934 62.300 -0.065 0.000 1.143 167 V CB 0.127 31.950 31.823 0.000 0.000 0.767 167 V HN 0.659 nan 8.190 nan 0.000 0.476 168 D N -2.403 117.935 120.400 -0.104 0.000 2.742 168 D HA 0.535 5.026 4.640 -0.248 0.000 0.262 168 D C -0.770 175.474 176.300 -0.094 0.000 1.240 168 D CA 0.446 54.403 54.000 -0.071 0.000 0.752 168 D CB 1.944 42.757 40.800 0.023 0.000 1.290 168 D HN 0.163 nan 8.370 nan 0.000 0.420 169 T N -0.634 113.831 114.554 -0.149 0.000 2.626 169 T HA 0.636 4.837 4.350 -0.248 0.000 0.299 169 T C -0.955 173.557 174.700 -0.313 0.000 1.181 169 T CA 1.113 63.123 62.100 -0.148 0.000 1.053 169 T CB 0.375 69.174 68.868 -0.115 0.000 1.566 169 T HN 1.425 nan 8.240 nan 0.000 0.486 170 A N 0.016 122.711 122.820 -0.209 0.000 2.969 170 A HA -0.059 4.112 4.320 -0.248 0.000 0.252 170 A C -0.276 177.086 177.584 -0.370 0.000 1.377 170 A CA 0.819 52.705 52.037 -0.251 0.000 0.859 170 A CB -2.728 16.100 19.000 -0.287 0.000 1.077 170 A HN 0.581 nan 8.150 nan 0.000 0.671 171 F N -0.226 119.611 119.950 -0.188 0.000 2.397 171 F HA 0.520 4.900 4.527 -0.245 0.000 0.331 171 F C 1.035 176.733 175.800 -0.170 0.000 1.090 171 F CA -0.118 57.757 58.000 -0.208 0.000 1.065 171 F CB 1.277 40.143 39.000 -0.223 0.000 1.184 171 F HN 0.326 nan 8.300 nan 0.000 0.499 172 Q N 3.439 123.331 119.800 0.154 0.000 2.566 172 Q HA 0.218 4.409 4.340 -0.248 0.000 0.221 172 Q C -1.019 175.073 176.000 0.153 0.000 1.195 172 Q CA -0.446 55.404 55.803 0.078 0.000 0.967 172 Q CB -0.261 28.535 28.738 0.098 0.000 1.337 172 Q HN 0.655 nan 8.270 nan 0.000 0.553 173 F N 3.127 123.001 119.950 -0.126 0.000 2.685 173 F HA -0.176 4.206 4.527 -0.242 0.000 0.336 173 F C -2.256 173.483 175.800 -0.102 0.000 1.061 173 F CA -0.359 57.562 58.000 -0.131 0.000 1.118 173 F CB -0.267 38.658 39.000 -0.125 0.000 1.436 173 F HN 0.436 nan 8.300 nan 0.000 0.816 174 P HA 0.078 nan 4.420 nan 0.000 0.268 174 P C -0.198 177.008 177.300 -0.157 0.000 1.205 174 P CA 0.220 63.182 63.100 -0.231 0.000 0.771 174 P CB 1.494 32.966 31.700 -0.381 0.000 0.858 175 N N 1.745 120.413 118.700 -0.054 0.000 3.379 175 N HA 0.112 4.703 4.740 -0.248 0.000 0.197 175 N C 0.655 176.164 175.510 -0.002 0.000 1.350 175 N CA 0.288 53.352 53.050 0.022 0.000 1.140 175 N CB -0.141 38.438 38.487 0.155 0.000 1.164 175 N HN 0.435 nan 8.380 nan 0.000 0.627 176 G N 1.188 109.997 108.800 0.016 0.000 2.594 176 G HA2 0.468 4.279 3.960 -0.248 0.000 0.243 176 G HA3 0.468 4.279 3.960 -0.248 0.000 0.243 176 G C -0.508 174.366 174.900 -0.043 0.000 1.229 176 G CA -0.069 45.034 45.100 0.006 0.000 0.843 176 G HN 0.435 nan 8.290 nan 0.000 0.578 177 I N -0.220 120.326 120.570 -0.039 0.000 2.842 177 I HA 0.666 4.688 4.170 -0.248 0.000 0.297 177 I C -0.712 175.366 176.117 -0.064 0.000 1.380 177 I CA -0.756 60.504 61.300 -0.066 0.000 1.018 177 I CB 2.071 40.052 38.000 -0.031 0.000 1.311 177 I HN 0.880 nan 8.210 nan 0.000 0.439 178 A N 5.220 127.969 122.820 -0.117 0.000 2.610 178 A HA 0.820 4.991 4.320 -0.248 0.000 0.291 178 A C -2.083 175.447 177.584 -0.091 0.000 1.086 178 A CA -0.533 51.456 52.037 -0.079 0.000 0.677 178 A CB 1.919 20.768 19.000 -0.251 0.000 1.278 178 A HN 0.424 nan 8.150 nan 0.000 0.414 179 V N 1.231 121.150 119.914 0.009 0.000 2.588 179 V HA 0.579 4.551 4.120 -0.248 0.000 0.304 179 V C 0.117 176.018 176.094 -0.320 0.000 1.042 179 V CA -0.624 61.511 62.300 -0.274 0.000 0.877 179 V CB 1.670 33.247 31.823 -0.410 0.000 0.996 179 V HN 0.919 nan 8.190 nan 0.000 0.425 180 R N 3.560 123.695 120.500 -0.607 0.000 2.368 180 R HA 0.501 4.692 4.340 -0.248 0.000 0.302 180 R C -0.960 174.860 176.300 -0.799 0.000 1.002 180 R CA -0.480 55.090 56.100 -0.883 0.000 0.929 180 R CB 0.741 30.476 30.300 -0.942 0.000 1.073 180 R HN 0.822 nan 8.270 nan 0.000 0.464 181 H N 3.597 122.468 119.070 -0.331 0.000 2.679 181 H HA 0.299 4.706 4.556 -0.249 0.000 0.367 181 H C 0.167 175.607 175.328 0.186 0.000 1.162 181 H CA -0.860 55.160 56.048 -0.047 0.000 1.181 181 H CB 1.772 31.389 29.762 -0.241 0.000 1.693 181 H HN 0.338 nan 8.280 nan 0.000 0.538 182 M N 1.179 120.958 119.600 0.298 0.000 2.197 182 M HA 0.037 4.368 4.480 -0.248 0.000 0.305 182 M C 1.305 177.669 176.300 0.106 0.000 1.162 182 M CA -0.269 55.068 55.300 0.062 0.000 1.099 182 M CB 0.242 32.770 32.600 -0.121 0.000 1.430 182 M HN 0.530 nan 8.290 nan 0.000 0.481 183 N N 1.362 120.090 118.700 0.047 0.000 2.573 183 N HA -0.115 4.476 4.740 -0.248 0.000 0.187 183 N C 0.468 176.009 175.510 0.051 0.000 1.107 183 N CA 0.676 53.759 53.050 0.055 0.000 0.918 183 N CB -0.184 38.319 38.487 0.026 0.000 0.966 183 N HN 0.519 nan 8.380 nan 0.000 0.448 184 D N -1.300 119.129 120.400 0.048 0.000 2.328 184 D HA 0.129 4.620 4.640 -0.248 0.000 0.221 184 D C 1.203 177.551 176.300 0.080 0.000 1.072 184 D CA 0.297 54.322 54.000 0.041 0.000 0.850 184 D CB -0.224 40.588 40.800 0.020 0.000 0.922 184 D HN 0.141 nan 8.370 nan 0.000 0.516 185 G N 0.860 109.752 108.800 0.154 0.000 2.176 185 G HA2 -0.331 3.480 3.960 -0.248 0.000 0.253 185 G HA3 -0.331 3.480 3.960 -0.248 0.000 0.253 185 G C 0.282 175.368 174.900 0.311 0.000 0.979 185 G CA -0.006 45.255 45.100 0.268 0.000 0.641 185 G HN 0.599 nan 8.290 nan 0.000 0.530 186 R N 1.289 121.925 120.500 0.226 0.000 2.347 186 R HA 0.450 4.641 4.340 -0.248 0.000 0.304 186 R C -2.467 173.994 176.300 0.268 0.000 1.072 186 R CA -1.444 54.782 56.100 0.210 0.000 0.980 186 R CB 0.585 30.948 30.300 0.104 0.000 0.986 186 R HN 0.084 nan 8.270 nan 0.000 0.448 187 P HA 0.063 nan 4.420 nan 0.000 0.276 187 P C -1.222 176.084 177.300 0.009 0.000 1.235 187 P CA 0.151 63.199 63.100 -0.086 0.000 0.772 187 P CB 0.291 31.939 31.700 -0.087 0.000 0.871 188 Y N 1.069 121.209 120.300 -0.268 0.000 2.666 188 Y HA 0.452 4.854 4.550 -0.246 0.000 0.260 188 Y C -0.137 175.640 175.900 -0.205 0.000 1.089 188 Y CA -0.424 57.569 58.100 -0.179 0.000 1.246 188 Y CB 0.611 39.006 38.460 -0.109 0.000 1.353 188 Y HN 0.257 nan 8.280 nan 0.000 0.558 189 Q N 1.700 121.096 119.800 -0.674 0.000 2.320 189 Q HA 0.496 4.687 4.340 -0.248 0.000 0.272 189 Q C -2.507 173.155 176.000 -0.563 0.000 1.023 189 Q CA -1.042 54.403 55.803 -0.598 0.000 0.855 189 Q CB 2.699 30.986 28.738 -0.751 0.000 1.367 189 Q HN 0.412 nan 8.270 nan 0.000 0.406 190 L N 4.488 125.443 121.223 -0.446 0.000 2.322 190 L HA 0.614 4.805 4.340 -0.248 0.000 0.281 190 L C -1.582 175.126 176.870 -0.270 0.000 1.014 190 L CA -0.505 54.066 54.840 -0.449 0.000 0.815 190 L CB 1.567 43.275 42.059 -0.586 0.000 1.247 190 L HN 0.606 nan 8.230 nan 0.000 0.421 191 I N 6.098 126.490 120.570 -0.298 0.000 2.406 191 I HA 0.458 4.479 4.170 -0.248 0.000 0.290 191 I C -0.630 175.381 176.117 -0.177 0.000 0.999 191 I CA -0.595 60.521 61.300 -0.307 0.000 1.124 191 I CB 1.748 39.440 38.000 -0.513 0.000 1.289 191 I HN 0.263 nan 8.210 nan 0.000 0.441 192 V N 5.057 124.923 119.914 -0.081 0.000 2.540 192 V HA 0.674 4.645 4.120 -0.248 0.000 0.302 192 V C 0.308 176.354 176.094 -0.080 0.000 1.035 192 V CA -0.792 61.437 62.300 -0.118 0.000 0.873 192 V CB 1.916 33.613 31.823 -0.211 0.000 0.992 192 V HN 0.855 nan 8.190 nan 0.000 0.428 193 A N 3.421 126.182 122.820 -0.098 0.000 2.289 193 A HA 0.633 4.804 4.320 -0.248 0.000 0.298 193 A C -0.046 177.525 177.584 -0.023 0.000 1.208 193 A CA -0.359 51.667 52.037 -0.019 0.000 0.845 193 A CB 0.411 19.411 19.000 -0.000 0.000 1.125 193 A HN 0.883 nan 8.150 nan 0.000 0.517 194 E N 3.776 124.040 120.200 0.107 0.000 2.121 194 E HA 0.290 4.491 4.350 -0.248 0.000 0.255 194 E C 0.879 177.570 176.600 0.152 0.000 0.906 194 E CA -0.431 56.059 56.400 0.150 0.000 0.745 194 E CB 0.612 30.557 29.700 0.409 0.000 1.155 194 E HN 0.819 nan 8.360 nan 0.000 0.424 195 M N 6.342 126.020 119.600 0.131 0.000 2.399 195 M HA -0.103 4.228 4.480 -0.248 0.000 0.263 195 M C -0.965 175.354 176.300 0.030 0.000 1.067 195 M CA 2.136 57.483 55.300 0.079 0.000 1.084 195 M CB -0.604 32.021 32.600 0.042 0.000 1.252 195 M HN 0.388 nan 8.290 nan 0.000 0.454 196 P HA -0.123 nan 4.420 nan 0.000 0.219 196 P C 1.077 178.384 177.300 0.013 0.000 1.146 196 P CA 2.238 65.321 63.100 -0.028 0.000 0.808 196 P CB -0.706 30.969 31.700 -0.043 0.000 0.779 197 T N -4.289 110.309 114.554 0.075 0.000 3.113 197 T HA 0.076 4.277 4.350 -0.248 0.000 0.256 197 T C 0.848 175.594 174.700 0.076 0.000 1.131 197 T CA -0.031 62.126 62.100 0.095 0.000 1.074 197 T CB -0.711 68.266 68.868 0.182 0.000 0.944 197 T HN -0.075 nan 8.240 nan 0.000 0.516 198 K N 0.608 121.044 120.400 0.060 0.000 3.117 198 K HA -0.120 4.051 4.320 -0.248 0.000 0.269 198 K C -0.601 176.036 176.600 0.061 0.000 1.098 198 K CA 0.827 57.149 56.287 0.059 0.000 0.785 198 K CB -1.937 30.587 32.500 0.039 0.000 1.242 198 K HN 0.618 nan 8.250 nan 0.000 0.491 199 K N 0.114 120.540 120.400 0.043 0.000 2.385 199 K HA 0.624 4.795 4.320 -0.248 0.000 0.248 199 K C 0.001 176.553 176.600 -0.080 0.000 0.955 199 K CA -0.886 55.342 56.287 -0.099 0.000 0.816 199 K CB 1.800 34.170 32.500 -0.216 0.000 1.250 199 K HN -0.047 nan 8.250 nan 0.000 0.434 200 L N 1.961 123.053 121.223 -0.220 0.000 2.333 200 L HA 0.493 4.685 4.340 -0.248 0.000 0.280 200 L C -1.241 175.546 176.870 -0.139 0.000 1.004 200 L CA -0.799 53.981 54.840 -0.099 0.000 0.820 200 L CB 0.954 42.947 42.059 -0.111 0.000 1.247 200 L HN 0.502 nan 8.230 nan 0.000 0.416 201 W N 1.639 122.891 121.300 -0.079 0.000 2.570 201 W HA 0.599 5.108 4.660 -0.251 0.000 0.337 201 W C 0.187 176.592 176.519 -0.189 0.000 1.067 201 W CA -0.336 56.952 57.345 -0.095 0.000 1.229 201 W CB 2.040 31.475 29.460 -0.042 0.000 1.355 201 W HN 0.441 nan 8.180 nan 0.000 0.555 202 S N 1.136 116.828 115.700 -0.014 0.000 2.599 202 S HA 0.827 5.149 4.470 -0.248 0.000 0.294 202 S C -1.594 172.875 174.600 -0.219 0.000 1.094 202 S CA -0.792 57.311 58.200 -0.162 0.000 0.931 202 S CB 1.711 64.760 63.200 -0.252 0.000 1.093 202 S HN 0.375 nan 8.310 nan 0.000 0.488 203 Y N -0.610 119.622 120.300 -0.114 0.000 2.562 203 Y HA 0.454 4.854 4.550 -0.249 0.000 0.345 203 Y C -0.691 175.121 175.900 -0.147 0.000 1.045 203 Y CA -1.042 57.010 58.100 -0.081 0.000 1.028 203 Y CB 1.423 39.829 38.460 -0.091 0.000 1.297 203 Y HN 0.598 nan 8.280 nan 0.000 0.463 204 D N 2.347 122.801 120.400 0.090 0.000 2.256 204 D HA 0.354 4.845 4.640 -0.248 0.000 0.250 204 D C -0.385 175.906 176.300 -0.015 0.000 1.093 204 D CA 0.073 54.085 54.000 0.020 0.000 0.882 204 D CB 1.573 42.410 40.800 0.062 0.000 1.185 204 D HN 0.391 nan 8.370 nan 0.000 0.437 205 I N 2.873 123.394 120.570 -0.082 0.000 2.315 205 I HA 0.065 4.086 4.170 -0.248 0.000 0.291 205 I C 1.385 177.510 176.117 0.013 0.000 1.006 205 I CA -0.406 60.835 61.300 -0.098 0.000 1.265 205 I CB 1.087 38.950 38.000 -0.228 0.000 1.387 205 I HN 0.012 nan 8.210 nan 0.000 0.475 206 K N 4.391 124.819 120.400 0.047 0.000 2.353 206 K HA 0.403 4.575 4.320 -0.248 0.000 0.195 206 K C 0.472 177.115 176.600 0.072 0.000 1.031 206 K CA -0.027 56.295 56.287 0.059 0.000 1.079 206 K CB 1.142 33.675 32.500 0.055 0.000 0.857 206 K HN 0.899 nan 8.250 nan 0.000 0.535 207 G N 1.210 110.071 108.800 0.103 0.000 2.324 207 G HA2 0.104 3.915 3.960 -0.248 0.000 0.293 207 G HA3 0.104 3.915 3.960 -0.248 0.000 0.293 207 G C -3.175 171.824 174.900 0.166 0.000 1.297 207 G CA -1.066 44.100 45.100 0.110 0.000 0.853 207 G HN -0.289 nan 8.290 nan 0.000 0.535 208 P HA 0.352 nan 4.420 nan 0.000 0.260 208 P C 0.723 178.026 177.300 0.005 0.000 1.185 208 P CA 1.870 64.998 63.100 0.046 0.000 0.763 208 P CB 0.977 32.656 31.700 -0.035 0.000 0.776 209 A N 2.961 125.734 122.820 -0.079 0.000 2.847 209 A HA -0.270 3.901 4.320 -0.248 0.000 0.263 209 A C 0.198 177.851 177.584 0.115 0.000 1.391 209 A CA 1.150 53.119 52.037 -0.112 0.000 0.866 209 A CB -2.315 16.576 19.000 -0.181 0.000 1.057 209 A HN 0.581 nan 8.150 nan 0.000 0.673 210 K N 0.334 120.871 120.400 0.229 0.000 2.464 210 K HA 0.617 4.788 4.320 -0.248 0.000 0.252 210 K C -0.219 176.457 176.600 0.127 0.000 1.000 210 K CA -0.140 56.230 56.287 0.138 0.000 0.951 210 K CB 0.954 33.508 32.500 0.090 0.000 1.183 210 K HN 0.694 nan 8.250 nan 0.000 0.445 211 I N -0.648 119.965 120.570 0.071 0.000 2.569 211 I HA 0.549 4.570 4.170 -0.248 0.000 0.296 211 I C -0.614 175.552 176.117 0.081 0.000 1.028 211 I CA -0.758 60.542 61.300 0.000 0.000 1.082 211 I CB 1.940 39.799 38.000 -0.236 0.000 1.264 211 I HN 0.444 nan 8.210 nan 0.000 0.429 212 E N 2.523 122.807 120.200 0.139 0.000 2.460 212 E HA 0.391 4.592 4.350 -0.248 0.000 0.277 212 E C -1.028 175.677 176.600 0.174 0.000 1.010 212 E CA -1.121 55.371 56.400 0.154 0.000 0.838 212 E CB 1.198 30.954 29.700 0.092 0.000 1.448 212 E HN 0.696 nan 8.360 nan 0.000 0.462 213 N N 1.519 120.293 118.700 0.122 0.000 2.738 213 N HA -0.182 4.409 4.740 -0.248 0.000 0.249 213 N C -0.695 174.847 175.510 0.054 0.000 1.047 213 N CA 0.898 53.998 53.050 0.084 0.000 0.707 213 N CB -0.921 37.609 38.487 0.072 0.000 0.937 213 N HN 0.452 nan 8.380 nan 0.000 0.545 214 K N 1.052 121.472 120.400 0.034 0.000 2.489 214 K HA 0.111 4.283 4.320 -0.248 0.000 0.278 214 K C -0.030 176.570 176.600 0.000 0.000 1.000 214 K CA 0.566 56.758 56.287 -0.159 0.000 1.012 214 K CB 0.537 32.949 32.500 -0.147 0.000 0.903 214 K HN 0.141 nan 8.250 nan 0.000 0.485 215 K N 1.854 122.275 120.400 0.034 0.000 2.597 215 K HA 0.198 4.369 4.320 -0.248 0.000 0.282 215 K C -1.534 175.035 176.600 -0.052 0.000 0.975 215 K CA -0.959 55.362 56.287 0.057 0.000 0.867 215 K CB 1.929 34.441 32.500 0.019 0.000 1.465 215 K HN 0.225 nan 8.250 nan 0.000 0.417 216 V N 2.058 121.770 119.914 -0.337 0.000 2.439 216 V HA 0.026 3.998 4.120 -0.248 0.000 0.271 216 V C 0.197 176.103 176.094 -0.313 0.000 1.040 216 V CA 0.246 62.147 62.300 -0.665 0.000 1.002 216 V CB 0.476 31.853 31.823 -0.743 0.000 1.000 216 V HN 0.824 nan 8.190 nan 0.000 0.477 217 W N 4.839 125.866 121.300 -0.455 0.000 2.630 217 W HA 0.464 4.972 4.660 -0.252 0.000 0.271 217 W C 0.953 177.244 176.519 -0.379 0.000 1.244 217 W CA 0.725 57.873 57.345 -0.327 0.000 1.353 217 W CB 0.393 29.702 29.460 -0.252 0.000 1.080 217 W HN 0.643 nan 8.180 nan 0.000 0.594 218 G N -0.551 107.989 108.800 -0.433 0.000 2.692 218 G HA2 0.388 4.200 3.960 -0.248 0.000 0.291 218 G HA3 0.388 4.200 3.960 -0.248 0.000 0.291 218 G C -2.081 172.467 174.900 -0.587 0.000 1.423 218 G CA -0.759 43.984 45.100 -0.596 0.000 0.843 218 G HN 0.019 nan 8.290 nan 0.000 0.486 219 H N 0.789 119.869 119.070 0.018 0.000 2.505 219 H HA 0.352 4.758 4.556 -0.249 0.000 0.338 219 H C -0.369 175.089 175.328 0.216 0.000 1.057 219 H CA -0.476 55.606 56.048 0.056 0.000 1.202 219 H CB 2.136 31.904 29.762 0.010 0.000 1.466 219 H HN 0.165 nan 8.280 nan 0.000 0.499 220 I N 5.206 125.930 120.570 0.256 0.000 2.325 220 I HA 0.165 4.186 4.170 -0.248 0.000 0.291 220 I C -2.045 174.181 176.117 0.182 0.000 1.019 220 I CA -2.353 59.106 61.300 0.265 0.000 1.302 220 I CB 0.784 38.907 38.000 0.206 0.000 1.401 220 I HN 0.231 nan 8.210 nan 0.000 0.485 221 P HA 0.305 nan 4.420 nan 0.000 0.267 221 P C 0.137 177.535 177.300 0.165 0.000 1.200 221 P CA 0.421 63.575 63.100 0.090 0.000 0.772 221 P CB 0.583 32.286 31.700 0.004 0.000 0.855 222 G N 1.249 110.124 108.800 0.125 0.000 2.629 222 G HA2 0.030 3.841 3.960 -0.248 0.000 0.686 222 G HA3 0.030 3.841 3.960 -0.248 0.000 0.686 222 G C 0.168 175.092 174.900 0.039 0.000 1.232 222 G CA -0.121 45.104 45.100 0.207 0.000 0.803 222 G HN 0.665 nan 8.290 nan 0.000 0.638 223 T N -2.077 112.510 114.554 0.056 0.000 3.145 223 T HA 0.351 4.552 4.350 -0.248 0.000 0.281 223 T C 0.885 175.556 174.700 -0.049 0.000 1.003 223 T CA 0.777 62.856 62.100 -0.035 0.000 0.901 223 T CB -0.264 68.610 68.868 0.010 0.000 1.112 223 T HN 1.422 nan 8.240 nan 0.000 0.535 224 H N 0.795 119.899 119.070 0.056 0.000 2.745 224 H HA 0.351 4.761 4.556 -0.244 0.000 0.373 224 H C 0.021 175.411 175.328 0.104 0.000 1.226 224 H CA -0.333 55.761 56.048 0.077 0.000 1.435 224 H CB 0.675 30.490 29.762 0.087 0.000 1.461 224 H HN 0.445 nan 8.280 nan 0.000 0.616 225 E N 0.668 120.982 120.200 0.189 0.000 2.366 225 E HA 0.347 4.548 4.350 -0.248 0.000 0.266 225 E C 0.263 177.035 176.600 0.288 0.000 1.015 225 E CA 0.517 57.001 56.400 0.140 0.000 0.906 225 E CB -0.018 29.782 29.700 0.167 0.000 0.979 225 E HN 0.926 nan 8.360 nan 0.000 0.443 226 G N 2.351 111.193 108.800 0.069 0.000 2.295 226 G HA2 0.332 4.143 3.960 -0.248 0.000 0.195 226 G HA3 0.332 4.143 3.960 -0.248 0.000 0.195 226 G C 0.186 175.117 174.900 0.053 0.000 1.269 226 G CA -0.424 44.750 45.100 0.123 0.000 1.170 226 G HN 1.373 nan 8.290 nan 0.000 0.511 227 G N -1.459 107.487 108.800 0.245 0.000 2.302 227 G HA2 0.579 4.391 3.960 -0.248 0.000 0.264 227 G HA3 0.579 4.391 3.960 -0.248 0.000 0.264 227 G C 0.202 175.239 174.900 0.229 0.000 1.335 227 G CA 1.068 46.279 45.100 0.184 0.000 0.982 227 G HN 2.456 nan 8.290 nan 0.000 0.473 228 A N 0.118 123.040 122.820 0.170 0.000 2.524 228 A HA 0.515 4.687 4.320 -0.248 0.000 0.250 228 A C 0.604 178.271 177.584 0.138 0.000 1.078 228 A CA 1.517 53.651 52.037 0.161 0.000 0.761 228 A CB 0.240 19.312 19.000 0.120 0.000 1.012 228 A HN 0.767 nan 8.150 nan 0.000 0.500 229 D N 1.945 122.440 120.400 0.157 0.000 3.387 229 D HA 0.381 4.873 4.640 -0.248 0.000 0.216 229 D C 1.096 177.465 176.300 0.114 0.000 1.147 229 D CA 0.751 54.834 54.000 0.140 0.000 1.258 229 D CB 0.200 41.110 40.800 0.184 0.000 0.945 229 D HN 0.637 nan 8.370 nan 0.000 0.225 230 G N 0.225 109.099 108.800 0.124 0.000 2.569 230 G HA2 0.519 4.330 3.960 -0.248 0.000 0.249 230 G HA3 0.519 4.330 3.960 -0.248 0.000 0.249 230 G C 0.084 175.041 174.900 0.096 0.000 1.216 230 G CA -0.036 45.130 45.100 0.110 0.000 0.845 230 G HN 0.472 nan 8.290 nan 0.000 0.568 231 M N -0.183 119.459 119.600 0.070 0.000 2.622 231 M HA 0.757 5.089 4.480 -0.248 0.000 0.276 231 M C -2.032 174.282 176.300 0.023 0.000 1.265 231 M CA -1.037 54.275 55.300 0.019 0.000 0.850 231 M CB 2.929 35.484 32.600 -0.076 0.000 1.720 231 M HN 0.328 nan 8.290 nan 0.000 0.465 232 D N 0.380 120.766 120.400 -0.023 0.000 2.685 232 D HA 0.485 4.976 4.640 -0.248 0.000 0.236 232 D C -1.980 174.315 176.300 -0.009 0.000 1.233 232 D CA -0.206 53.821 54.000 0.044 0.000 0.760 232 D CB 2.225 43.178 40.800 0.256 0.000 1.410 232 D HN 0.511 nan 8.370 nan 0.000 0.439 233 F N 1.391 121.424 119.950 0.138 0.000 2.379 233 F HA 0.241 4.622 4.527 -0.242 0.000 0.332 233 F C 1.169 176.988 175.800 0.031 0.000 1.096 233 F CA -0.424 57.639 58.000 0.105 0.000 1.105 233 F CB 0.896 39.929 39.000 0.056 0.000 1.189 233 F HN 0.148 nan 8.300 nan 0.000 0.515 234 D N 0.052 120.626 120.400 0.291 0.000 2.478 234 D HA 0.123 4.614 4.640 -0.248 0.000 0.263 234 D C 0.702 177.041 176.300 0.064 0.000 1.153 234 D CA -0.554 53.473 54.000 0.044 0.000 1.038 234 D CB 0.154 41.236 40.800 0.470 0.000 1.120 234 D HN 0.721 nan 8.370 nan 0.000 0.564 235 E N -0.969 119.227 120.200 -0.006 0.000 2.333 235 E HA -0.204 3.997 4.350 -0.248 0.000 0.198 235 E C 0.016 176.659 176.600 0.070 0.000 1.007 235 E CA 0.970 57.381 56.400 0.019 0.000 0.845 235 E CB -0.268 29.429 29.700 -0.005 0.000 0.766 235 E HN 0.286 nan 8.360 nan 0.000 0.507 236 D N 0.628 121.105 120.400 0.129 0.000 2.342 236 D HA 0.059 4.550 4.640 -0.248 0.000 0.221 236 D C -0.259 176.135 176.300 0.158 0.000 1.101 236 D CA -0.037 54.042 54.000 0.131 0.000 0.837 236 D CB 0.121 41.009 40.800 0.147 0.000 0.938 236 D HN 0.093 nan 8.370 nan 0.000 0.508 237 N N 0.534 119.333 118.700 0.165 0.000 2.776 237 N HA -0.201 4.391 4.740 -0.248 0.000 0.250 237 N C -0.741 175.038 175.510 0.448 0.000 1.112 237 N CA 0.424 53.567 53.050 0.155 0.000 0.733 237 N CB -2.010 36.452 38.487 -0.042 0.000 1.097 237 N HN 0.414 nan 8.380 nan 0.000 0.558 238 N N 0.419 119.399 118.700 0.466 0.000 2.529 238 N HA 0.373 4.964 4.740 -0.248 0.000 0.278 238 N C -0.114 175.697 175.510 0.501 0.000 1.146 238 N CA -0.469 52.866 53.050 0.475 0.000 0.980 238 N CB 1.005 39.762 38.487 0.449 0.000 1.124 238 N HN 0.117 nan 8.380 nan 0.000 0.458 239 L N 3.369 124.843 121.223 0.418 0.000 2.265 239 L HA 0.411 4.603 4.340 -0.248 0.000 0.289 239 L C -1.488 175.486 176.870 0.173 0.000 1.033 239 L CA -0.492 54.404 54.840 0.093 0.000 0.814 239 L CB 0.587 42.609 42.059 -0.062 0.000 1.203 239 L HN 0.403 nan 8.230 nan 0.000 0.423 240 L N 6.300 127.556 121.223 0.055 0.000 2.264 240 L HA 0.546 4.737 4.340 -0.248 0.000 0.289 240 L C -0.517 176.394 176.870 0.069 0.000 1.044 240 L CA -0.045 54.812 54.840 0.028 0.000 0.807 240 L CB 1.604 43.606 42.059 -0.095 0.000 1.192 240 L HN 0.315 nan 8.230 nan 0.000 0.425 241 V N 2.672 122.669 119.914 0.139 0.000 2.531 241 V HA 0.663 4.634 4.120 -0.248 0.000 0.301 241 V C 0.230 176.416 176.094 0.153 0.000 1.034 241 V CA -1.104 61.290 62.300 0.157 0.000 0.865 241 V CB 1.656 33.630 31.823 0.250 0.000 0.995 241 V HN 0.826 nan 8.190 nan 0.000 0.424 242 A N 3.558 126.465 122.820 0.145 0.000 2.451 242 A HA 0.286 4.457 4.320 -0.248 0.000 0.266 242 A C 0.392 178.091 177.584 0.192 0.000 1.119 242 A CA 0.046 52.177 52.037 0.157 0.000 0.786 242 A CB -0.377 18.723 19.000 0.167 0.000 1.061 242 A HN 0.946 nan 8.150 nan 0.000 0.503 243 N N 2.875 121.685 118.700 0.184 0.000 2.955 243 N HA 0.144 4.735 4.740 -0.248 0.000 0.242 243 N C -0.603 175.067 175.510 0.267 0.000 1.123 243 N CA -0.559 52.636 53.050 0.241 0.000 0.949 243 N CB 0.177 38.787 38.487 0.204 0.000 1.214 243 N HN 0.769 nan 8.380 nan 0.000 0.504 244 W N 3.707 125.077 121.300 0.116 0.000 2.443 244 W HA 0.086 4.784 4.660 0.064 0.000 0.335 244 W C 1.302 177.899 176.519 0.131 0.000 1.382 244 W CA 1.748 59.146 57.345 0.089 0.000 1.305 244 W CB 0.213 29.717 29.460 0.074 0.000 1.283 244 W HN 0.734 nan 8.180 nan 0.000 0.567 245 G N 2.328 111.054 108.800 -0.124 0.000 2.194 245 G HA2 -0.373 3.438 3.960 -0.248 0.000 0.236 245 G HA3 -0.373 3.438 3.960 -0.248 0.000 0.236 245 G C 1.004 175.627 174.900 -0.462 0.000 0.987 245 G CA 0.508 45.518 45.100 -0.150 0.000 0.635 245 G HN 1.066 nan 8.290 nan 0.000 0.520 246 S N -0.732 114.662 115.700 -0.511 0.000 2.511 246 S HA 0.462 4.783 4.470 -0.248 0.000 0.214 246 S C 1.524 176.043 174.600 -0.135 0.000 0.997 246 S CA 1.277 59.186 58.200 -0.485 0.000 0.908 246 S CB 0.116 63.104 63.200 -0.354 0.000 0.803 246 S HN 1.524 nan 8.310 nan 0.000 0.504 247 S N 0.260 115.833 115.700 -0.212 0.000 3.228 247 S HA -0.148 4.173 4.470 -0.248 0.000 0.282 247 S C -0.375 173.920 174.600 -0.508 0.000 1.286 247 S CA 1.214 59.202 58.200 -0.354 0.000 1.066 247 S CB -1.874 61.103 63.200 -0.372 0.000 1.277 247 S HN 0.924 nan 8.310 nan 0.000 0.661 248 H N -1.041 117.872 119.070 -0.263 0.000 2.928 248 H HA 0.731 5.139 4.556 -0.246 0.000 0.371 248 H C -0.227 175.024 175.328 -0.129 0.000 1.186 248 H CA -0.610 55.306 56.048 -0.219 0.000 1.134 248 H CB 0.861 30.523 29.762 -0.165 0.000 1.824 248 H HN 0.198 nan 8.280 nan 0.000 0.554 249 I N 2.361 122.938 120.570 0.013 0.000 2.355 249 I HA 0.174 4.195 4.170 -0.248 0.000 0.288 249 I C -0.384 175.745 176.117 0.021 0.000 0.999 249 I CA -0.793 60.524 61.300 0.028 0.000 1.163 249 I CB 1.143 39.145 38.000 0.005 0.000 1.316 249 I HN 0.411 nan 8.210 nan 0.000 0.454 250 E N 5.899 126.127 120.200 0.047 0.000 2.343 250 E HA 0.328 4.529 4.350 -0.248 0.000 0.269 250 E C -0.689 175.877 176.600 -0.056 0.000 1.047 250 E CA -0.428 55.945 56.400 -0.045 0.000 0.874 250 E CB 2.085 31.774 29.700 -0.018 0.000 1.033 250 E HN 0.191 nan 8.360 nan 0.000 0.409 251 V N 3.828 123.633 119.914 -0.183 0.000 2.376 251 V HA 0.318 4.289 4.120 -0.248 0.000 0.287 251 V C -0.620 175.389 176.094 -0.142 0.000 1.015 251 V CA -0.652 61.616 62.300 -0.053 0.000 0.834 251 V CB 0.143 31.995 31.823 0.048 0.000 1.001 251 V HN 0.437 nan 8.190 nan 0.000 0.428 252 F N 2.247 122.280 119.950 0.137 0.000 2.422 252 F HA 0.746 5.122 4.527 -0.253 0.000 0.333 252 F C 1.145 177.072 175.800 0.212 0.000 1.095 252 F CA -0.260 57.823 58.000 0.139 0.000 1.038 252 F CB 1.594 40.705 39.000 0.184 0.000 1.156 252 F HN 0.576 nan 8.300 nan 0.000 0.483 253 G N 1.990 110.973 108.800 0.306 0.000 2.616 253 G HA2 0.307 4.118 3.960 -0.248 0.000 0.268 253 G HA3 0.307 4.118 3.960 -0.248 0.000 0.268 253 G C -2.015 173.102 174.900 0.362 0.000 1.213 253 G CA -1.300 43.965 45.100 0.275 0.000 0.926 253 G HN 0.441 nan 8.290 nan 0.000 0.523 254 P HA -0.063 nan 4.420 nan 0.000 0.220 254 P C 0.822 178.372 177.300 0.416 0.000 1.144 254 P CA 1.105 64.429 63.100 0.374 0.000 0.800 254 P CB 0.303 32.147 31.700 0.241 0.000 0.772 255 D N -1.739 118.796 120.400 0.226 0.000 2.349 255 D HA 0.149 4.641 4.640 -0.248 0.000 0.214 255 D C 1.446 177.549 176.300 -0.327 0.000 1.063 255 D CA 0.732 54.782 54.000 0.083 0.000 0.847 255 D CB 0.237 41.057 40.800 0.033 0.000 0.933 255 D HN 0.061 nan 8.370 nan 0.000 0.513 256 G N 0.857 109.265 108.800 -0.652 0.000 2.552 256 G HA2 -0.083 3.729 3.960 -0.248 0.000 0.265 256 G HA3 -0.083 3.729 3.960 -0.248 0.000 0.265 256 G C 0.741 175.268 174.900 -0.622 0.000 1.234 256 G CA 0.038 44.177 45.100 -1.602 0.000 0.944 256 G HN 0.864 nan 8.290 nan 0.000 0.568 257 G N -2.084 106.362 108.800 -0.591 0.000 2.596 257 G HA2 0.081 3.892 3.960 -0.248 0.000 0.258 257 G HA3 0.081 3.892 3.960 -0.248 0.000 0.258 257 G C 0.113 175.074 174.900 0.101 0.000 1.207 257 G CA 1.073 46.073 45.100 -0.166 0.000 0.954 257 G HN 1.601 nan 8.290 nan 0.000 0.551 258 Q N 1.567 121.417 119.800 0.084 0.000 2.214 258 Q HA 0.545 4.736 4.340 -0.248 0.000 0.251 258 Q C -2.376 173.547 176.000 -0.129 0.000 0.936 258 Q CA -1.632 54.210 55.803 0.064 0.000 0.894 258 Q CB 1.067 29.801 28.738 -0.007 0.000 1.252 258 Q HN 0.341 nan 8.270 nan 0.000 0.448 259 P HA 0.007 nan 4.420 nan 0.000 0.266 259 P C 0.406 177.520 177.300 -0.309 0.000 1.195 259 P CA 0.032 62.679 63.100 -0.756 0.000 0.768 259 P CB 0.711 31.981 31.700 -0.716 0.000 0.838 260 K N 1.657 121.930 120.400 -0.211 0.000 2.314 260 K HA 0.189 4.360 4.320 -0.248 0.000 0.198 260 K C 0.826 177.404 176.600 -0.037 0.000 1.045 260 K CA 0.864 57.111 56.287 -0.066 0.000 0.988 260 K CB 0.104 32.614 32.500 0.017 0.000 0.783 260 K HN 0.525 nan 8.250 nan 0.000 0.484 261 M N -0.252 119.315 119.600 -0.056 0.000 2.643 261 M HA 0.290 4.622 4.480 -0.248 0.000 0.276 261 M C -1.833 174.450 176.300 -0.030 0.000 1.200 261 M CA -0.570 54.734 55.300 0.007 0.000 0.863 261 M CB 1.926 34.605 32.600 0.132 0.000 1.711 261 M HN -0.210 nan 8.290 nan 0.000 0.492 262 R N 2.428 122.933 120.500 0.008 0.000 2.750 262 R HA 0.732 4.923 4.340 -0.248 0.000 0.281 262 R C -1.437 174.921 176.300 0.097 0.000 0.972 262 R CA -0.810 55.302 56.100 0.020 0.000 0.912 262 R CB 2.256 32.536 30.300 -0.033 0.000 1.187 262 R HN 0.642 nan 8.270 nan 0.000 0.464 263 I N 2.384 122.994 120.570 0.067 0.000 2.354 263 I HA 0.311 4.333 4.170 -0.248 0.000 0.286 263 I C 0.024 176.032 176.117 -0.182 0.000 1.007 263 I CA -0.936 60.350 61.300 -0.023 0.000 1.167 263 I CB 1.460 39.403 38.000 -0.095 0.000 1.320 263 I HN 0.280 nan 8.210 nan 0.000 0.458 264 R N 5.312 125.637 120.500 -0.291 0.000 2.389 264 R HA 0.365 4.556 4.340 -0.248 0.000 0.295 264 R C -1.229 174.583 176.300 -0.814 0.000 1.075 264 R CA 0.124 55.801 56.100 -0.704 0.000 1.005 264 R CB 0.401 30.380 30.300 -0.535 0.000 0.987 264 R HN 0.666 nan 8.270 nan 0.000 0.452 265 C N 6.522 125.152 119.300 -1.117 0.000 2.454 265 C HA 0.499 4.810 4.460 -0.248 0.000 0.336 265 C C -1.431 172.583 174.990 -1.627 0.000 1.189 265 C CA -1.259 56.688 59.018 -1.785 0.000 1.877 265 C CB 2.163 28.702 27.740 -2.001 0.000 2.348 265 C HN 0.774 nan 8.230 nan 0.000 0.508 266 P HA 0.116 nan 4.420 nan 0.000 0.258 266 P C -0.712 176.106 177.300 -0.804 0.000 1.403 266 P CA 0.591 63.037 63.100 -1.090 0.000 0.826 266 P CB -0.333 30.807 31.700 -0.932 0.000 1.414 267 F N -3.435 116.115 119.950 -0.667 0.000 2.668 267 F HA 0.502 4.868 4.527 -0.269 0.000 0.309 267 F C 1.086 176.624 175.800 -0.436 0.000 1.117 267 F CA -1.450 56.272 58.000 -0.464 0.000 0.951 267 F CB 0.762 39.506 39.000 -0.426 0.000 1.323 267 F HN -0.332 nan 8.300 nan 0.000 0.451 268 E N 0.257 120.376 120.200 -0.135 0.000 2.299 268 E HA 0.084 4.285 4.350 -0.248 0.000 0.193 268 E C -0.160 176.231 176.600 -0.347 0.000 0.998 268 E CA 0.582 56.831 56.400 -0.252 0.000 0.851 268 E CB 0.260 29.811 29.700 -0.248 0.000 0.795 268 E HN 0.638 nan 8.360 nan 0.000 0.492 269 K N 2.194 122.384 120.400 -0.351 0.000 2.800 269 K HA 0.265 4.436 4.320 -0.248 0.000 0.185 269 K C -2.587 173.769 176.600 -0.408 0.000 1.082 269 K CA -1.786 54.054 56.287 -0.744 0.000 0.978 269 K CB 1.555 33.295 32.500 -1.266 0.000 1.364 269 K HN 0.074 nan 8.250 nan 0.000 0.592 270 P HA -0.042 nan 4.420 nan 0.000 0.271 270 P C 0.255 177.584 177.300 0.049 0.000 1.220 270 P CA 0.225 63.372 63.100 0.078 0.000 0.768 270 P CB 1.697 33.521 31.700 0.206 0.000 0.848 271 S N 2.043 117.727 115.700 -0.026 0.000 2.502 271 S HA 0.146 4.467 4.470 -0.248 0.000 0.228 271 S C 0.765 175.424 174.600 0.098 0.000 1.061 271 S CA 0.145 58.345 58.200 -0.001 0.000 0.935 271 S CB -0.010 62.934 63.200 -0.426 0.000 0.809 271 S HN 0.480 nan 8.310 nan 0.000 0.510 272 N N -0.020 118.751 118.700 0.118 0.000 3.020 272 N HA 0.605 5.196 4.740 -0.248 0.000 0.248 272 N C -2.242 173.397 175.510 0.215 0.000 1.480 272 N CA -0.405 52.743 53.050 0.164 0.000 0.874 272 N CB 1.873 40.453 38.487 0.155 0.000 1.433 272 N HN 0.367 nan 8.380 nan 0.000 0.530 273 L N -1.127 120.242 121.223 0.244 0.000 2.568 273 L HA 0.756 4.948 4.340 -0.248 0.000 0.257 273 L C -1.284 175.819 176.870 0.387 0.000 1.024 273 L CA -0.594 54.415 54.840 0.281 0.000 0.854 273 L CB 1.892 44.062 42.059 0.186 0.000 1.460 273 L HN 0.677 nan 8.230 nan 0.000 0.409 274 H N -0.360 118.868 119.070 0.263 0.000 3.123 274 H HA 0.682 5.087 4.556 -0.250 0.000 0.346 274 H C -1.789 173.784 175.328 0.408 0.000 1.138 274 H CA -0.422 55.852 56.048 0.377 0.000 1.273 274 H CB 1.329 31.352 29.762 0.434 0.000 1.926 274 H HN 0.588 nan 8.280 nan 0.000 0.524 275 F N 2.290 122.308 119.950 0.113 0.000 2.382 275 F HA 0.277 4.660 4.527 -0.240 0.000 0.331 275 F C 0.726 176.690 175.800 0.274 0.000 1.121 275 F CA -0.213 57.890 58.000 0.172 0.000 1.183 275 F CB 0.848 39.880 39.000 0.052 0.000 1.207 275 F HN 0.332 nan 8.300 nan 0.000 0.555 276 K N 4.233 124.862 120.400 0.382 0.000 2.258 276 K HA 0.337 4.508 4.320 -0.248 0.000 0.284 276 K C -2.629 173.915 176.600 -0.094 0.000 1.051 276 K CA -1.833 54.376 56.287 -0.130 0.000 0.923 276 K CB 0.807 33.282 32.500 -0.041 0.000 1.046 276 K HN 0.159 nan 8.250 nan 0.000 0.474 277 P HA -0.120 nan 4.420 nan 0.000 0.261 277 P C -0.911 176.350 177.300 -0.065 0.000 1.173 277 P CA 0.667 63.713 63.100 -0.091 0.000 0.760 277 P CB 0.479 32.115 31.700 -0.107 0.000 0.783 278 Q N -1.601 118.185 119.800 -0.023 0.000 2.489 278 Q HA -0.172 4.019 4.340 -0.248 0.000 0.259 278 Q C 0.284 176.289 176.000 0.008 0.000 0.934 278 Q CA 1.822 57.616 55.803 -0.014 0.000 1.131 278 Q CB -2.771 25.953 28.738 -0.024 0.000 1.472 278 Q HN 0.744 nan 8.270 nan 0.000 0.560 279 T N -4.358 110.223 114.554 0.046 0.000 2.812 279 T HA 0.632 4.834 4.350 -0.248 0.000 0.294 279 T C 0.416 175.219 174.700 0.171 0.000 1.159 279 T CA -0.840 61.305 62.100 0.076 0.000 1.008 279 T CB 1.726 70.628 68.868 0.057 0.000 1.289 279 T HN 0.037 nan 8.240 nan 0.000 0.514 280 K N 0.313 120.800 120.400 0.145 0.000 2.372 280 K HA 0.224 4.396 4.320 -0.248 0.000 0.200 280 K C -0.038 176.617 176.600 0.092 0.000 1.022 280 K CA -0.158 56.261 56.287 0.219 0.000 1.125 280 K CB 0.391 32.957 32.500 0.109 0.000 0.855 280 K HN 0.564 nan 8.250 nan 0.000 0.524 281 T N 2.091 116.659 114.554 0.024 0.000 2.814 281 T HA 0.288 4.490 4.350 -0.248 0.000 0.297 281 T C 0.161 174.698 174.700 -0.272 0.000 0.956 281 T CA 0.017 62.012 62.100 -0.175 0.000 1.123 281 T CB 0.808 69.628 68.868 -0.081 0.000 0.902 281 T HN 0.048 nan 8.240 nan 0.000 0.528 282 I N 3.502 123.663 120.570 -0.682 0.000 2.406 282 I HA 0.392 4.414 4.170 -0.248 0.000 0.290 282 I C -0.655 175.205 176.117 -0.428 0.000 0.999 282 I CA -0.822 60.069 61.300 -0.681 0.000 1.124 282 I CB 1.246 38.557 38.000 -1.149 0.000 1.289 282 I HN 0.479 nan 8.210 nan 0.000 0.441 283 F N 5.628 125.552 119.950 -0.044 0.000 2.408 283 F HA 0.487 4.862 4.527 -0.253 0.000 0.344 283 F C 0.137 176.082 175.800 0.241 0.000 1.112 283 F CA -0.577 57.487 58.000 0.106 0.000 1.096 283 F CB 1.534 40.553 39.000 0.032 0.000 1.129 283 F HN 0.002 nan 8.300 nan 0.000 0.486 284 V N 1.958 122.145 119.914 0.455 0.000 2.540 284 V HA 0.492 4.463 4.120 -0.248 0.000 0.302 284 V C -0.246 176.082 176.094 0.390 0.000 1.035 284 V CA -0.972 61.595 62.300 0.446 0.000 0.873 284 V CB 1.919 34.089 31.823 0.578 0.000 0.992 284 V HN 0.827 nan 8.190 nan 0.000 0.428 285 T N 1.491 116.205 114.554 0.267 0.000 2.902 285 T HA 0.859 5.061 4.350 -0.248 0.000 0.283 285 T C -0.612 174.083 174.700 -0.009 0.000 1.009 285 T CA -0.696 61.505 62.100 0.169 0.000 1.051 285 T CB 1.877 70.844 68.868 0.165 0.000 0.999 285 T HN 0.882 nan 8.240 nan 0.000 0.474 286 E N -0.072 120.066 120.200 -0.103 0.000 2.390 286 E HA 0.377 4.579 4.350 -0.248 0.000 0.277 286 E C -0.749 175.833 176.600 -0.029 0.000 0.939 286 E CA -1.059 55.164 56.400 -0.295 0.000 0.769 286 E CB 0.806 29.953 29.700 -0.922 0.000 1.251 286 E HN 0.736 nan 8.360 nan 0.000 0.450 287 H N -0.081 118.955 119.070 -0.056 0.000 2.586 287 H HA 0.155 4.539 4.556 -0.287 0.000 0.273 287 H C 0.955 176.266 175.328 -0.030 0.000 0.997 287 H CA 0.231 56.303 56.048 0.040 0.000 1.177 287 H CB 0.799 30.733 29.762 0.286 0.000 1.471 287 H HN 0.731 nan 8.280 nan 0.000 0.538 288 E N 1.606 121.799 120.200 -0.012 0.000 2.046 288 E HA -0.115 4.086 4.350 -0.248 0.000 0.190 288 E C 0.768 177.389 176.600 0.037 0.000 0.982 288 E CA 1.144 57.534 56.400 -0.018 0.000 0.800 288 E CB 0.250 29.928 29.700 -0.038 0.000 0.756 288 E HN 0.497 nan 8.360 nan 0.000 0.449 289 N N 0.157 118.887 118.700 0.051 0.000 2.184 289 N HA 0.103 4.694 4.740 -0.248 0.000 0.206 289 N C -0.827 174.717 175.510 0.057 0.000 1.151 289 N CA -0.032 53.061 53.050 0.071 0.000 0.878 289 N CB 0.750 39.315 38.487 0.130 0.000 1.014 289 N HN 0.039 nan 8.380 nan 0.000 0.512 290 N N 0.552 119.297 118.700 0.075 0.000 2.714 290 N HA -0.185 4.407 4.740 -0.248 0.000 0.253 290 N C -1.041 174.502 175.510 0.055 0.000 1.024 290 N CA 0.964 54.067 53.050 0.088 0.000 0.726 290 N CB -1.024 37.496 38.487 0.055 0.000 0.908 290 N HN 0.440 nan 8.380 nan 0.000 0.542 291 A N -1.140 121.711 122.820 0.052 0.000 2.504 291 A HA 0.862 5.033 4.320 -0.248 0.000 0.285 291 A C -0.473 177.149 177.584 0.064 0.000 1.261 291 A CA -0.502 51.533 52.037 -0.003 0.000 0.741 291 A CB 1.832 20.748 19.000 -0.139 0.000 1.327 291 A HN 0.039 nan 8.150 nan 0.000 0.441 292 V N -0.610 119.317 119.914 0.022 0.000 2.656 292 V HA 0.640 4.611 4.120 -0.248 0.000 0.307 292 V C -1.117 175.068 176.094 0.152 0.000 1.051 292 V CA -0.312 62.117 62.300 0.215 0.000 0.893 292 V CB 1.308 33.308 31.823 0.295 0.000 0.999 292 V HN 0.906 nan 8.190 nan 0.000 0.426 293 W N 2.328 123.753 121.300 0.208 0.000 3.055 293 W HA 0.832 5.326 4.660 -0.276 0.000 0.340 293 W C -0.359 176.213 176.519 0.088 0.000 1.180 293 W CA -0.962 56.522 57.345 0.232 0.000 1.077 293 W CB 1.365 31.117 29.460 0.485 0.000 1.479 293 W HN 0.559 nan 8.180 nan 0.000 0.593 294 K N 0.459 120.995 120.400 0.226 0.000 2.551 294 K HA 0.817 4.989 4.320 -0.248 0.000 0.269 294 K C -1.472 175.009 176.600 -0.199 0.000 0.949 294 K CA -0.761 55.351 56.287 -0.291 0.000 0.849 294 K CB 2.647 34.595 32.500 -0.921 0.000 1.411 294 K HN 0.506 nan 8.250 nan 0.000 0.432 295 F N -1.482 118.130 119.950 -0.562 0.000 2.711 295 F HA 0.533 4.912 4.527 -0.246 0.000 0.313 295 F C -1.525 174.075 175.800 -0.333 0.000 1.141 295 F CA -1.060 56.596 58.000 -0.574 0.000 0.941 295 F CB 1.444 39.744 39.000 -1.167 0.000 1.349 295 F HN 0.349 nan 8.300 nan 0.000 0.464 296 E N 2.240 122.322 120.200 -0.197 0.000 2.134 296 E HA 0.073 4.275 4.350 -0.248 0.000 0.278 296 E C -1.120 175.499 176.600 0.032 0.000 0.959 296 E CA -0.307 55.995 56.400 -0.163 0.000 0.783 296 E CB 1.745 31.420 29.700 -0.041 0.000 1.095 296 E HN 0.818 nan 8.360 nan 0.000 0.399 297 W N 3.143 124.281 121.300 -0.271 0.000 2.116 297 W HA 0.038 4.553 4.660 -0.240 0.000 0.374 297 W C 0.746 177.302 176.519 0.061 0.000 1.445 297 W CA -0.396 56.929 57.345 -0.033 0.000 1.582 297 W CB 0.817 30.262 29.460 -0.025 0.000 1.263 297 W HN 0.498 nan 8.180 nan 0.000 0.683 298 Q N 0.539 119.706 119.800 -1.054 0.000 2.369 298 Q HA -0.068 4.124 4.340 -0.248 0.000 0.206 298 Q C 0.169 175.875 176.000 -0.491 0.000 0.963 298 Q CA 0.990 56.302 55.803 -0.818 0.000 0.894 298 Q CB 0.196 28.291 28.738 -1.070 0.000 0.965 298 Q HN 0.333 nan 8.270 nan 0.000 0.475 299 R N -1.333 118.933 120.500 -0.390 0.000 2.762 299 R HA 0.339 4.531 4.340 -0.248 0.000 0.271 299 R C -1.248 175.167 176.300 0.192 0.000 1.038 299 R CA -0.988 55.077 56.100 -0.058 0.000 0.906 299 R CB 0.412 30.676 30.300 -0.059 0.000 1.259 299 R HN -0.230 nan 8.270 nan 0.000 0.457 300 N N -0.668 118.092 118.700 0.101 0.000 2.371 300 N HA 0.281 4.872 4.740 -0.248 0.000 0.243 300 N C -0.095 175.286 175.510 -0.214 0.000 1.287 300 N CA 0.716 53.802 53.050 0.059 0.000 0.911 300 N CB 0.617 39.103 38.487 -0.001 0.000 1.142 300 N HN 0.680 nan 8.380 nan 0.000 0.451 301 G N -0.356 108.034 108.800 -0.683 0.000 2.528 301 G HA2 0.322 4.133 3.960 -0.248 0.000 0.289 301 G HA3 0.322 4.133 3.960 -0.248 0.000 0.289 301 G C -0.213 174.373 174.900 -0.523 0.000 1.192 301 G CA -0.278 43.902 45.100 -1.532 0.000 0.921 301 G HN 0.421 nan 8.290 nan 0.000 0.512 302 K N 0.333 120.533 120.400 -0.334 0.000 2.382 302 K HA 0.165 4.336 4.320 -0.248 0.000 0.275 302 K C 0.571 177.183 176.600 0.019 0.000 1.009 302 K CA 0.043 56.308 56.287 -0.037 0.000 0.970 302 K CB 0.408 32.977 32.500 0.115 0.000 0.934 302 K HN 0.358 nan 8.250 nan 0.000 0.479 303 K N 3.194 123.643 120.400 0.082 0.000 2.436 303 K HA 0.009 4.181 4.320 -0.248 0.000 0.275 303 K C 0.184 176.924 176.600 0.234 0.000 0.999 303 K CA -0.211 56.128 56.287 0.087 0.000 0.980 303 K CB 0.505 32.997 32.500 -0.013 0.000 0.919 303 K HN 0.517 nan 8.250 nan 0.000 0.484 304 Q N 1.303 121.231 119.800 0.214 0.000 2.256 304 Q HA -0.014 4.177 4.340 -0.248 0.000 0.232 304 Q C 0.868 177.063 176.000 0.326 0.000 0.965 304 Q CA -0.032 55.977 55.803 0.344 0.000 0.908 304 Q CB 0.348 29.300 28.738 0.357 0.000 1.209 304 Q HN 0.612 nan 8.270 nan 0.000 0.489 305 Y N 1.454 121.938 120.300 0.306 0.000 2.181 305 Y HA -0.278 4.123 4.550 -0.249 0.000 0.284 305 Y C 2.120 178.006 175.900 -0.024 0.000 1.179 305 Y CA 2.118 60.308 58.100 0.150 0.000 1.179 305 Y CB -0.351 38.187 38.460 0.131 0.000 0.973 305 Y HN 0.721 nan 8.280 nan 0.000 0.519 306 c N 0.172 118.691 118.600 -0.135 0.000 2.539 306 c HA 0.162 4.583 4.570 -0.248 0.000 0.271 306 c C 1.597 175.580 174.090 -0.178 0.000 1.412 306 c CA 0.488 56.646 56.329 -0.286 0.000 1.729 306 c CB -1.558 40.907 42.510 -0.074 0.000 1.739 306 c HN 0.615 nan 8.230 nan 0.000 0.570 307 E N 1.335 121.456 120.200 -0.132 0.000 2.476 307 E HA 0.060 4.261 4.350 -0.248 0.000 0.199 307 E C 0.907 177.386 176.600 -0.202 0.000 1.021 307 E CA 0.314 56.646 56.400 -0.113 0.000 0.907 307 E CB 0.476 30.146 29.700 -0.049 0.000 0.974 307 E HN 0.836 nan 8.360 nan 0.000 0.489 308 T N -0.851 113.514 114.554 -0.314 0.000 2.828 308 T HA 0.348 4.549 4.350 -0.248 0.000 0.290 308 T C 0.360 174.870 174.700 -0.316 0.000 1.019 308 T CA -0.632 61.236 62.100 -0.388 0.000 1.031 308 T CB 0.910 69.449 68.868 -0.547 0.000 1.001 308 T HN -0.049 nan 8.240 nan 0.000 0.531 309 L N 2.140 123.188 121.223 -0.291 0.000 2.278 309 L HA 0.356 4.547 4.340 -0.248 0.000 0.287 309 L C 1.853 178.552 176.870 -0.286 0.000 1.072 309 L CA -0.686 54.002 54.840 -0.253 0.000 0.819 309 L CB 0.678 42.580 42.059 -0.263 0.000 1.176 309 L HN 0.868 nan 8.230 nan 0.000 0.435 310 K N 2.853 123.037 120.400 -0.359 0.000 2.147 310 K HA -0.108 4.063 4.320 -0.248 0.000 0.205 310 K C 1.015 177.230 176.600 -0.641 0.000 1.049 310 K CA 1.754 57.700 56.287 -0.567 0.000 0.936 310 K CB 0.110 32.107 32.500 -0.839 0.000 0.722 310 K HN 0.511 nan 8.250 nan 0.000 0.446 311 F N 0.079 119.967 119.950 -0.103 0.000 2.678 311 F HA 0.323 4.702 4.527 -0.247 0.000 0.305 311 F C 1.027 176.698 175.800 -0.216 0.000 1.090 311 F CA 0.166 58.120 58.000 -0.076 0.000 1.272 311 F CB 0.675 39.737 39.000 0.104 0.000 1.060 311 F HN 0.194 nan 8.300 nan 0.000 0.576 312 G N 1.212 109.902 108.800 -0.185 0.000 2.725 312 G HA2 -0.248 3.564 3.960 -0.248 0.000 0.220 312 G HA3 -0.248 3.564 3.960 -0.248 0.000 0.220 312 G C -0.469 174.171 174.900 -0.432 0.000 1.357 312 G CA -0.859 44.102 45.100 -0.231 0.000 0.866 312 G HN 0.112 nan 8.290 nan 0.000 0.548 313 I N 1.364 121.759 120.570 -0.292 0.000 2.379 313 I HA 0.313 4.335 4.170 -0.248 0.000 0.290 313 I C 0.808 176.797 176.117 -0.213 0.000 1.063 313 I CA -0.415 60.717 61.300 -0.280 0.000 1.351 313 I CB 0.016 37.942 38.000 -0.124 0.000 1.410 313 I HN 0.307 nan 8.210 nan 0.000 0.505 314 F N 0.000 119.961 119.950 0.019 0.000 2.286 314 F HA 0.000 4.378 4.527 -0.248 0.000 0.279 314 F CA 0.000 58.005 58.000 0.009 0.000 1.383 314 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574