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 3ksk_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PXXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIYGSGG SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ DATA SEQUENCE VLLITGLTVL PXXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII DATA SEQUENCE AKYRQVPWIF AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN DATA SEQUENCE PKIPVKYVME HGTKIYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.673 174.600 0.121 0.000 1.055 2 S CA 0.000 58.239 58.200 0.066 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 H N 6.011 125.083 119.070 0.002 0.000 2.645 3 H HA 0.384 4.940 4.556 0.000 0.000 0.257 3 H C -1.971 173.358 175.328 0.003 0.000 1.269 3 H CA -2.574 53.474 56.048 -0.000 0.000 1.409 3 H CB 1.347 31.102 29.762 -0.011 0.000 1.434 3 H HN 0.430 nan 8.280 nan 0.000 0.505 4 P HA -0.121 nan 4.420 nan 0.000 0.220 4 P C 0.641 177.878 177.300 -0.104 0.000 1.148 4 P CA 0.845 63.934 63.100 -0.019 0.000 0.803 4 P CB 0.679 32.400 31.700 0.034 0.000 0.782 5 D N -0.431 119.872 120.400 -0.163 0.000 2.162 5 D HA -0.075 4.565 4.640 0.001 0.000 0.203 5 D C 1.926 177.998 176.300 -0.380 0.000 0.967 5 D CA 0.591 54.481 54.000 -0.182 0.000 0.840 5 D CB -0.770 40.043 40.800 0.022 0.000 0.972 5 D HN 0.066 nan 8.370 nan 0.000 0.482 6 L N 1.203 121.922 121.223 -0.839 0.000 2.093 6 L HA -0.051 4.289 4.340 0.001 0.000 0.208 6 L C 1.429 178.135 176.870 -0.273 0.000 1.085 6 L CA 1.592 56.097 54.840 -0.557 0.000 0.755 6 L CB -0.704 40.998 42.059 -0.595 0.000 0.904 6 L HN -0.015 nan 8.230 nan 0.000 0.435 7 N N -0.645 117.912 118.700 -0.239 0.000 2.104 7 N HA -0.257 4.483 4.740 0.001 0.000 0.190 7 N C 1.723 177.205 175.510 -0.046 0.000 1.024 7 N CA 1.117 54.107 53.050 -0.099 0.000 0.853 7 N CB -0.093 38.355 38.487 -0.064 0.000 1.008 7 N HN 0.175 nan 8.380 nan 0.000 0.424 8 K N 1.865 122.233 120.400 -0.053 0.000 2.057 8 K HA -0.075 4.246 4.320 0.001 0.000 0.207 8 K C 1.864 178.504 176.600 0.066 0.000 1.049 8 K CA 0.912 57.205 56.287 0.010 0.000 0.931 8 K CB -0.580 31.921 32.500 0.002 0.000 0.714 8 K HN 0.126 nan 8.250 nan 0.000 0.440 9 L N 0.231 121.483 121.223 0.048 0.000 2.083 9 L HA -0.094 4.247 4.340 0.001 0.000 0.209 9 L C 1.972 178.945 176.870 0.170 0.000 1.083 9 L CA 1.294 56.231 54.840 0.163 0.000 0.752 9 L CB -0.159 41.948 42.059 0.081 0.000 0.899 9 L HN 0.210 nan 8.230 nan 0.000 0.433 10 L N -0.309 120.957 121.223 0.071 0.000 2.056 10 L HA -0.196 4.144 4.340 0.001 0.000 0.207 10 L C 2.661 179.597 176.870 0.110 0.000 1.078 10 L CA 1.752 56.635 54.840 0.071 0.000 0.749 10 L CB -0.942 41.122 42.059 0.009 0.000 0.901 10 L HN 0.471 nan 8.230 nan 0.000 0.433 11 E N 0.965 121.219 120.200 0.090 0.000 2.106 11 E HA -0.206 4.144 4.350 0.001 0.000 0.192 11 E C 2.184 178.865 176.600 0.134 0.000 0.984 11 E CA 1.097 57.553 56.400 0.095 0.000 0.806 11 E CB -0.356 29.393 29.700 0.082 0.000 0.750 11 E HN 0.491 nan 8.360 nan 0.000 0.458 12 L N -0.040 121.286 121.223 0.172 0.000 2.217 12 L HA -0.047 4.294 4.340 0.001 0.000 0.211 12 L C 2.546 179.473 176.870 0.095 0.000 1.107 12 L CA 0.658 55.610 54.840 0.187 0.000 0.783 12 L CB -0.635 41.543 42.059 0.198 0.000 0.919 12 L HN 0.371 nan 8.230 nan 0.000 0.442 13 W N 2.726 123.986 121.300 -0.066 0.000 2.318 13 W HA -0.175 4.484 4.660 -0.002 0.000 0.313 13 W C -0.677 175.749 176.519 -0.155 0.000 1.221 13 W CA 1.812 59.091 57.345 -0.111 0.000 1.266 13 W CB -1.278 28.146 29.460 -0.060 0.000 1.150 13 W HN 0.120 nan 8.180 nan 0.000 0.496 14 P HA -0.167 nan 4.420 nan 0.000 0.219 14 P C 0.638 177.623 177.300 -0.525 0.000 1.146 14 P CA 2.115 64.975 63.100 -0.399 0.000 0.808 14 P CB -0.335 31.096 31.700 -0.449 0.000 0.779 15 H N -1.856 117.039 119.070 -0.292 0.000 2.436 15 H HA 0.010 4.567 4.556 0.002 0.000 0.294 15 H C 1.760 176.921 175.328 -0.278 0.000 1.048 15 H CA 0.463 56.348 56.048 -0.272 0.000 1.353 15 H CB -0.393 29.155 29.762 -0.356 0.000 1.414 15 H HN 0.018 nan 8.280 nan 0.000 0.536 16 I N 0.795 121.132 120.570 -0.389 0.000 2.202 16 I HA -0.212 3.958 4.170 0.001 0.000 0.242 16 I C 2.227 178.005 176.117 -0.564 0.000 1.091 16 I CA 1.112 62.086 61.300 -0.544 0.000 1.368 16 I CB -0.994 36.462 38.000 -0.908 0.000 1.058 16 I HN 0.322 nan 8.210 nan 0.000 0.410 17 Q N 0.994 120.327 119.800 -0.778 0.000 2.112 17 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 17 Q C 2.163 178.008 176.000 -0.258 0.000 0.987 17 Q CA 1.609 57.102 55.803 -0.518 0.000 0.858 17 Q CB -0.165 28.319 28.738 -0.424 0.000 0.905 17 Q HN 0.589 nan 8.270 nan 0.000 0.420 18 E N -0.922 119.168 120.200 -0.184 0.000 2.072 18 E HA -0.196 4.155 4.350 0.001 0.000 0.191 18 E C 1.852 178.430 176.600 -0.037 0.000 0.985 18 E CA 0.764 57.116 56.400 -0.079 0.000 0.801 18 E CB -0.229 29.459 29.700 -0.021 0.000 0.750 18 E HN 0.332 nan 8.360 nan 0.000 0.452 19 Y N 1.900 122.125 120.300 -0.126 0.000 2.128 19 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 19 Y C 2.630 178.441 175.900 -0.148 0.000 1.154 19 Y CA 2.277 60.320 58.100 -0.094 0.000 1.149 19 Y CB -0.130 38.292 38.460 -0.063 0.000 0.976 19 Y HN 0.001 nan 8.280 nan 0.000 0.505 20 Q N 0.495 120.230 119.800 -0.108 0.000 2.084 20 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 20 Q C 1.670 177.570 176.000 -0.167 0.000 0.978 20 Q CA 2.280 57.968 55.803 -0.192 0.000 0.844 20 Q CB -0.492 28.092 28.738 -0.257 0.000 0.898 20 Q HN 0.434 nan 8.270 nan 0.000 0.426 21 D N -0.088 120.228 120.400 -0.141 0.000 2.123 21 D HA -0.161 4.480 4.640 0.001 0.000 0.196 21 D C 1.807 178.038 176.300 -0.115 0.000 0.992 21 D CA 1.083 55.017 54.000 -0.110 0.000 0.833 21 D CB -0.280 40.468 40.800 -0.088 0.000 0.954 21 D HN 0.280 nan 8.370 nan 0.000 0.455 22 L N 0.802 121.941 121.223 -0.140 0.000 2.046 22 L HA -0.073 4.268 4.340 0.001 0.000 0.208 22 L C 2.133 178.932 176.870 -0.118 0.000 1.077 22 L CA 1.644 56.407 54.840 -0.129 0.000 0.747 22 L CB -0.682 41.262 42.059 -0.191 0.000 0.896 22 L HN -0.025 nan 8.230 nan 0.000 0.432 23 A N -0.328 122.351 122.820 -0.235 0.000 1.930 23 A HA -0.100 4.220 4.320 0.001 0.000 0.217 23 A C 2.042 179.558 177.584 -0.113 0.000 1.175 23 A CA 1.576 53.493 52.037 -0.198 0.000 0.627 23 A CB -0.959 17.882 19.000 -0.265 0.000 0.815 23 A HN 0.522 nan 8.150 nan 0.000 0.443 24 L N -0.194 120.959 121.223 -0.118 0.000 2.201 24 L HA -0.060 4.280 4.340 0.001 0.000 0.212 24 L C 1.798 178.601 176.870 -0.112 0.000 1.105 24 L CA 2.751 57.534 54.840 -0.096 0.000 0.775 24 L CB -1.571 40.438 42.059 -0.082 0.000 0.913 24 L HN 0.483 nan 8.230 nan 0.000 0.440 25 K N -0.525 119.791 120.400 -0.140 0.000 2.209 25 K HA -0.165 4.156 4.320 0.001 0.000 0.204 25 K C 1.317 177.666 176.600 -0.418 0.000 1.048 25 K CA 1.179 57.321 56.287 -0.242 0.000 0.940 25 K CB -0.155 32.198 32.500 -0.245 0.000 0.729 25 K HN 0.546 nan 8.250 nan 0.000 0.451 26 H N -1.007 117.966 119.070 -0.162 0.000 2.507 26 H HA 0.151 4.708 4.556 0.001 0.000 0.294 26 H C 0.614 175.867 175.328 -0.125 0.000 1.064 26 H CA 0.572 56.519 56.048 -0.168 0.000 1.138 26 H CB 0.909 30.536 29.762 -0.225 0.000 1.515 26 H HN 0.530 nan 8.280 nan 0.000 0.547 27 G N 1.532 110.295 108.800 -0.061 0.000 2.136 27 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 27 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 27 G C 0.097 174.972 174.900 -0.041 0.000 0.989 27 G CA -0.038 45.035 45.100 -0.046 0.000 0.682 27 G HN 0.346 nan 8.290 nan 0.000 0.522 28 I N 1.237 121.775 120.570 -0.053 0.000 2.330 28 I HA 0.231 4.401 4.170 0.001 0.000 0.289 28 I C 1.336 177.412 176.117 -0.068 0.000 1.001 28 I CA -0.523 60.738 61.300 -0.064 0.000 1.193 28 I CB 1.243 39.187 38.000 -0.094 0.000 1.345 28 I HN 0.335 nan 8.210 nan 0.000 0.461 29 N N 3.652 122.324 118.700 -0.047 0.000 2.216 29 N HA -0.077 4.663 4.740 0.001 0.000 0.183 29 N C 0.053 175.537 175.510 -0.043 0.000 1.017 29 N CA 0.472 53.500 53.050 -0.037 0.000 0.861 29 N CB 0.252 38.730 38.487 -0.014 0.000 0.986 29 N HN 0.430 nan 8.380 nan 0.000 0.428 30 D N -0.306 120.069 120.400 -0.042 0.000 2.602 30 D HA 0.140 4.780 4.640 0.001 0.000 0.245 30 D C 0.819 177.088 176.300 -0.052 0.000 1.325 30 D CA -0.643 53.333 54.000 -0.039 0.000 0.952 30 D CB 1.597 42.414 40.800 0.029 0.000 1.317 30 D HN 0.247 nan 8.370 nan 0.000 0.577 31 I N 0.054 120.533 120.570 -0.151 0.000 2.454 31 I HA -0.015 4.155 4.170 0.001 0.000 0.254 31 I C 1.278 177.524 176.117 0.215 0.000 1.156 31 I CA 0.903 62.131 61.300 -0.121 0.000 1.433 31 I CB -0.340 37.559 38.000 -0.169 0.000 1.082 31 I HN 0.155 nan 8.210 nan 0.000 0.432 32 F N 1.138 121.210 119.950 0.204 0.000 2.732 32 F HA 0.310 4.837 4.527 0.000 0.000 0.303 32 F C 0.881 176.755 175.800 0.124 0.000 1.110 32 F CA -0.345 57.785 58.000 0.215 0.000 1.355 32 F CB 0.236 39.311 39.000 0.125 0.000 1.081 32 F HN 0.172 nan 8.300 nan 0.000 0.565 33 Q N 0.165 120.118 119.800 0.255 0.000 2.389 33 Q HA 0.154 4.494 4.340 0.001 0.000 0.277 33 Q C -0.858 175.207 176.000 0.107 0.000 1.082 33 Q CA -0.850 55.048 55.803 0.158 0.000 0.810 33 Q CB 2.226 31.036 28.738 0.120 0.000 1.374 33 Q HN 0.142 nan 8.270 nan 0.000 0.422 34 D N 2.233 122.687 120.400 0.090 0.000 2.723 34 D HA -0.200 4.440 4.640 0.001 0.000 0.236 34 D C -0.456 175.872 176.300 0.046 0.000 1.138 34 D CA 0.814 54.851 54.000 0.061 0.000 0.676 34 D CB -0.987 39.839 40.800 0.043 0.000 1.069 34 D HN 0.824 nan 8.370 nan 0.000 0.430 35 N N -2.223 116.511 118.700 0.057 0.000 2.708 35 N HA -0.233 4.507 4.740 0.001 0.000 0.251 35 N C 1.459 176.909 175.510 -0.101 0.000 1.123 35 N CA 1.090 54.130 53.050 -0.016 0.000 0.739 35 N CB -1.550 36.903 38.487 -0.058 0.000 1.113 35 N HN 0.622 nan 8.380 nan 0.000 0.561 36 G N 0.518 109.275 108.800 -0.072 0.000 2.513 36 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 36 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 36 G C 1.497 176.203 174.900 -0.322 0.000 1.160 36 G CA 1.463 46.474 45.100 -0.147 0.000 0.767 36 G HN 0.520 nan 8.290 nan 0.000 0.571 37 G N 0.067 108.459 108.800 -0.681 0.000 2.534 37 G HA2 -0.008 3.953 3.960 0.001 0.000 0.217 37 G HA3 -0.008 3.953 3.960 0.001 0.000 0.217 37 G C 1.759 176.229 174.900 -0.715 0.000 1.128 37 G CA 1.007 45.395 45.100 -1.188 0.000 0.784 37 G HN 0.499 nan 8.290 nan 0.000 0.542 38 K N -0.427 119.658 120.400 -0.524 0.000 2.020 38 K HA 0.136 4.456 4.320 0.001 0.000 0.206 38 K C 2.217 178.728 176.600 -0.147 0.000 1.038 38 K CA 0.532 56.600 56.287 -0.364 0.000 0.947 38 K CB -0.508 31.434 32.500 -0.929 0.000 0.744 38 K HN 0.178 nan 8.250 nan 0.000 0.442 39 L N 2.341 123.506 121.223 -0.097 0.000 2.137 39 L HA -0.167 4.173 4.340 0.001 0.000 0.213 39 L C 1.937 178.767 176.870 -0.067 0.000 1.085 39 L CA 1.355 56.202 54.840 0.012 0.000 0.760 39 L CB -0.452 41.602 42.059 -0.008 0.000 0.893 39 L HN 0.232 nan 8.230 nan 0.000 0.434 40 L N -1.197 119.936 121.223 -0.150 0.000 2.046 40 L HA -0.287 4.053 4.340 0.001 0.000 0.208 40 L C 2.519 179.275 176.870 -0.189 0.000 1.077 40 L CA 1.692 56.400 54.840 -0.221 0.000 0.747 40 L CB -0.160 41.698 42.059 -0.335 0.000 0.896 40 L HN 0.474 nan 8.230 nan 0.000 0.432 41 Q N -0.990 118.748 119.800 -0.103 0.000 2.079 41 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 41 Q C 2.205 178.162 176.000 -0.072 0.000 0.974 41 Q CA 1.987 57.738 55.803 -0.087 0.000 0.840 41 Q CB -0.329 28.369 28.738 -0.066 0.000 0.898 41 Q HN 0.601 nan 8.270 nan 0.000 0.430 42 V N -0.753 119.155 119.914 -0.010 0.000 2.515 42 V HA -0.188 3.932 4.120 0.001 0.000 0.250 42 V C 1.846 177.894 176.094 -0.077 0.000 1.058 42 V CA 1.388 63.672 62.300 -0.026 0.000 1.064 42 V CB -0.483 31.349 31.823 0.015 0.000 0.675 42 V HN 0.306 nan 8.190 nan 0.000 0.461 43 L N -0.756 120.407 121.223 -0.101 0.000 2.027 43 L HA -0.076 4.265 4.340 0.001 0.000 0.206 43 L C 2.638 179.418 176.870 -0.150 0.000 1.074 43 L CA 1.222 55.988 54.840 -0.124 0.000 0.745 43 L CB -0.730 41.244 42.059 -0.142 0.000 0.898 43 L HN 0.318 nan 8.230 nan 0.000 0.433 44 L N -0.248 120.843 121.223 -0.220 0.000 2.046 44 L HA -0.179 4.161 4.340 0.001 0.000 0.208 44 L C 2.367 179.188 176.870 -0.082 0.000 1.077 44 L CA 1.716 56.445 54.840 -0.186 0.000 0.747 44 L CB -0.670 41.239 42.059 -0.251 0.000 0.896 44 L HN 0.130 nan 8.230 nan 0.000 0.432 45 I N -0.676 119.840 120.570 -0.090 0.000 2.127 45 I HA -0.334 3.836 4.170 0.001 0.000 0.241 45 I C 2.285 178.367 176.117 -0.057 0.000 1.075 45 I CA 1.966 63.225 61.300 -0.068 0.000 1.334 45 I CB -0.551 37.401 38.000 -0.079 0.000 1.040 45 I HN 0.398 nan 8.210 nan 0.000 0.405 46 T N -1.832 112.677 114.554 -0.075 0.000 3.085 46 T HA 0.141 4.492 4.350 0.001 0.000 0.263 46 T C 1.596 176.263 174.700 -0.055 0.000 1.127 46 T CA 0.532 62.581 62.100 -0.085 0.000 1.103 46 T CB 0.018 68.804 68.868 -0.136 0.000 0.921 46 T HN 0.601 nan 8.240 nan 0.000 0.510 47 G N 0.820 109.611 108.800 -0.017 0.000 2.155 47 G HA2 -0.197 3.764 3.960 0.001 0.000 0.257 47 G HA3 -0.197 3.764 3.960 0.001 0.000 0.257 47 G C -0.117 174.806 174.900 0.040 0.000 0.983 47 G CA 0.135 45.258 45.100 0.039 0.000 0.676 47 G HN 0.543 nan 8.290 nan 0.000 0.528 48 L N 0.708 121.923 121.223 -0.014 0.000 2.436 48 L HA 0.691 5.031 4.340 0.001 0.000 0.265 48 L C 1.037 177.923 176.870 0.027 0.000 1.168 48 L CA 0.509 55.342 54.840 -0.012 0.000 0.815 48 L CB 1.384 43.392 42.059 -0.084 0.000 1.109 48 L HN 0.311 nan 8.230 nan 0.000 0.462 49 T N 2.266 116.847 114.554 0.045 0.000 2.809 49 T HA 0.549 4.899 4.350 0.001 0.000 0.284 49 T C -0.478 174.239 174.700 0.029 0.000 0.992 49 T CA -0.789 61.339 62.100 0.046 0.000 0.957 49 T CB 0.656 69.558 68.868 0.056 0.000 0.942 49 T HN 0.362 nan 8.240 nan 0.000 0.439 50 V N 5.110 125.031 119.914 0.012 0.000 2.599 50 V HA 0.316 4.436 4.120 0.001 0.000 0.300 50 V C 0.553 176.650 176.094 0.005 0.000 1.034 50 V CA -0.498 61.803 62.300 0.003 0.000 1.115 50 V CB -0.383 31.434 31.823 -0.010 0.000 0.934 50 V HN 0.799 nan 8.190 nan 0.000 0.485 51 L N 6.032 127.259 121.223 0.006 0.000 2.305 51 L HA 0.426 4.766 4.340 0.001 0.000 0.281 51 L C -1.249 175.619 176.870 -0.004 0.000 1.085 51 L CA -1.551 53.292 54.840 0.004 0.000 0.813 51 L CB 0.732 42.796 42.059 0.009 0.000 1.157 51 L HN 0.584 nan 8.230 nan 0.000 0.436 57 N N 2.165 120.860 118.700 -0.008 0.000 2.470 57 N HA 0.250 4.990 4.740 0.001 0.000 0.268 57 N C 0.380 175.877 175.510 -0.021 0.000 1.136 57 N CA -0.221 52.817 53.050 -0.020 0.000 0.961 57 N CB 1.529 40.009 38.487 -0.013 0.000 1.067 57 N HN 0.040 nan 8.380 nan 0.000 0.468 58 D N 0.917 121.289 120.400 -0.047 0.000 2.182 58 D HA -0.048 4.593 4.640 0.001 0.000 0.201 58 D C 0.343 176.640 176.300 -0.004 0.000 0.986 58 D CA 1.216 55.190 54.000 -0.044 0.000 0.847 58 D CB 0.246 40.987 40.800 -0.098 0.000 0.942 58 D HN 0.596 nan 8.370 nan 0.000 0.467 59 A N -0.975 121.872 122.820 0.046 0.000 2.610 59 A HA 0.620 4.940 4.320 0.001 0.000 0.291 59 A C -1.607 176.083 177.584 0.177 0.000 1.086 59 A CA -0.566 51.522 52.037 0.085 0.000 0.677 59 A CB 1.884 20.913 19.000 0.050 0.000 1.278 59 A HN -0.047 nan 8.150 nan 0.000 0.414 60 V N 0.967 120.976 119.914 0.158 0.000 2.971 60 V HA 0.647 4.767 4.120 0.001 0.000 0.309 60 V C -1.601 174.601 176.094 0.180 0.000 1.130 60 V CA -0.305 62.104 62.300 0.183 0.000 0.964 60 V CB 2.253 34.131 31.823 0.090 0.000 1.029 60 V HN 1.253 nan 8.190 nan 0.000 0.427 61 D N 2.356 122.892 120.400 0.227 0.000 2.440 61 D HA 0.310 4.950 4.640 0.001 0.000 0.258 61 D C 0.521 176.884 176.300 0.106 0.000 1.092 61 D CA -0.529 53.568 54.000 0.161 0.000 1.016 61 D CB 0.654 41.575 40.800 0.201 0.000 1.141 61 D HN 0.485 nan 8.370 nan 0.000 0.552 62 N N -0.645 118.103 118.700 0.081 0.000 2.519 62 N HA -0.041 4.699 4.740 0.001 0.000 0.186 62 N C 1.066 176.605 175.510 0.049 0.000 1.062 62 N CA 0.807 53.892 53.050 0.058 0.000 0.910 62 N CB -0.037 38.477 38.487 0.045 0.000 0.958 62 N HN 0.498 nan 8.380 nan 0.000 0.445 63 A N -0.311 122.544 122.820 0.060 0.000 2.267 63 A HA 0.516 4.836 4.320 0.001 0.000 0.213 63 A C 1.718 179.326 177.584 0.041 0.000 1.192 63 A CA 0.524 52.590 52.037 0.048 0.000 0.851 63 A CB 0.066 19.099 19.000 0.054 0.000 0.881 63 A HN 0.281 nan 8.150 nan 0.000 0.494 64 G N -1.034 107.795 108.800 0.048 0.000 2.238 64 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 64 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 64 G C 0.344 175.245 174.900 0.002 0.000 0.996 64 G CA 0.300 45.416 45.100 0.026 0.000 0.632 64 G HN 0.741 nan 8.290 nan 0.000 0.503 65 Q N 1.428 121.226 119.800 -0.003 0.000 2.330 65 Q HA 0.551 4.891 4.340 0.001 0.000 0.279 65 Q C -0.006 175.864 176.000 -0.217 0.000 1.024 65 Q CA 0.596 56.312 55.803 -0.146 0.000 0.900 65 Q CB 0.465 29.084 28.738 -0.199 0.000 1.221 65 Q HN 0.518 nan 8.270 nan 0.000 0.396 66 E N 2.656 122.654 120.200 -0.337 0.000 2.199 66 E HA 0.404 4.754 4.350 0.001 0.000 0.269 66 E C -1.435 174.951 176.600 -0.358 0.000 0.899 66 E CA -0.577 55.705 56.400 -0.197 0.000 0.772 66 E CB 0.762 30.413 29.700 -0.083 0.000 1.155 66 E HN 0.641 nan 8.360 nan 0.000 0.408 67 Y N 1.021 121.314 120.300 -0.013 0.000 2.602 67 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 67 Y C -0.263 175.560 175.900 -0.129 0.000 1.029 67 Y CA -1.155 56.925 58.100 -0.034 0.000 1.080 67 Y CB 1.666 40.111 38.460 -0.025 0.000 1.284 67 Y HN 0.447 nan 8.280 nan 0.000 0.485 68 E N 1.682 121.826 120.200 -0.093 0.000 2.191 68 E HA 0.528 4.879 4.350 0.001 0.000 0.278 68 E C -1.909 174.427 176.600 -0.440 0.000 0.972 68 E CA -0.532 55.600 56.400 -0.446 0.000 0.804 68 E CB 1.241 30.289 29.700 -1.086 0.000 1.110 68 E HN 0.617 nan 8.360 nan 0.000 0.394 69 L N 4.360 125.351 121.223 -0.387 0.000 2.372 69 L HA 0.536 4.876 4.340 0.001 0.000 0.273 69 L C -0.906 175.801 176.870 -0.273 0.000 0.989 69 L CA -0.513 54.158 54.840 -0.282 0.000 0.841 69 L CB 0.904 42.878 42.059 -0.142 0.000 1.225 69 L HN 0.527 nan 8.230 nan 0.000 0.414 70 K N 2.270 122.489 120.400 -0.301 0.000 2.258 70 K HA 0.838 5.158 4.320 0.001 0.000 0.236 70 K C -0.927 175.742 176.600 0.116 0.000 1.008 70 K CA -0.447 55.784 56.287 -0.094 0.000 0.869 70 K CB 1.876 34.335 32.500 -0.067 0.000 1.171 70 K HN 0.664 nan 8.250 nan 0.000 0.447 71 S N 0.768 116.556 115.700 0.146 0.000 2.587 71 S HA 0.656 5.127 4.470 0.001 0.000 0.269 71 S C -1.001 173.471 174.600 -0.213 0.000 1.154 71 S CA -0.983 57.223 58.200 0.011 0.000 0.824 71 S CB 0.580 63.772 63.200 -0.013 0.000 1.118 71 S HN 0.657 nan 8.310 nan 0.000 0.462 72 I N -1.319 119.032 120.570 -0.364 0.000 3.195 72 I HA 0.648 4.818 4.170 0.001 0.000 0.313 72 I C -1.173 174.919 176.117 -0.041 0.000 1.237 72 I CA -1.093 60.027 61.300 -0.299 0.000 0.963 72 I CB 2.199 39.820 38.000 -0.631 0.000 1.278 72 I HN 0.823 nan 8.210 nan 0.000 0.460 73 N N 1.673 120.390 118.700 0.029 0.000 2.476 73 N HA 0.326 5.066 4.740 0.001 0.000 0.257 73 N C 0.480 176.018 175.510 0.047 0.000 0.970 73 N CA -0.646 52.474 53.050 0.117 0.000 0.938 73 N CB 1.585 40.153 38.487 0.134 0.000 1.144 73 N HN 0.774 nan 8.380 nan 0.000 0.500 74 I N 3.659 124.263 120.570 0.057 0.000 2.248 74 I HA -0.257 3.913 4.170 0.001 0.000 0.248 74 I C 1.418 177.564 176.117 0.048 0.000 1.107 74 I CA 1.521 62.849 61.300 0.046 0.000 1.373 74 I CB -0.145 37.896 38.000 0.068 0.000 1.055 74 I HN 0.672 nan 8.210 nan 0.000 0.418 75 D N -0.110 120.326 120.400 0.059 0.000 2.190 75 D HA -0.178 4.462 4.640 0.001 0.000 0.200 75 D C 1.961 178.283 176.300 0.036 0.000 0.992 75 D CA 1.973 56.002 54.000 0.048 0.000 0.854 75 D CB -0.133 40.698 40.800 0.052 0.000 0.936 75 D HN 0.517 nan 8.370 nan 0.000 0.462 76 L N -3.850 117.394 121.223 0.034 0.000 2.537 76 L HA 0.381 4.721 4.340 0.001 0.000 0.224 76 L C 0.725 177.607 176.870 0.019 0.000 1.065 76 L CA 0.210 55.065 54.840 0.025 0.000 0.860 76 L CB 0.248 42.323 42.059 0.027 0.000 1.086 76 L HN -0.200 nan 8.230 nan 0.000 0.482 77 T N -1.428 113.132 114.554 0.010 0.000 2.840 77 T HA 0.599 4.950 4.350 0.001 0.000 0.317 77 T C 0.018 174.716 174.700 -0.003 0.000 1.401 77 T CA 0.162 62.264 62.100 0.003 0.000 1.028 77 T CB 1.726 70.588 68.868 -0.011 0.000 1.317 77 T HN 0.143 nan 8.240 nan 0.000 0.495 78 K N 0.530 120.942 120.400 0.021 0.000 2.355 78 K HA 0.600 4.920 4.320 0.001 0.000 0.198 78 K C 0.841 177.496 176.600 0.092 0.000 1.039 78 K CA 0.459 56.778 56.287 0.053 0.000 1.075 78 K CB 0.384 nan 32.500 nan 0.000 0.870 78 K HN 0.968 nan 8.250 nan 0.000 0.540 79 G N -0.354 108.482 108.800 0.060 0.000 2.415 79 G HA2 0.540 4.501 3.960 0.001 0.000 0.327 79 G HA3 0.540 4.501 3.960 0.001 0.000 0.327 79 G C -0.883 174.079 174.900 0.103 0.000 1.182 79 G CA -0.566 44.611 45.100 0.128 0.000 0.924 79 G HN 0.166 nan 8.290 nan 0.000 0.470 80 F N 2.327 122.327 119.950 0.083 0.000 2.605 80 F HA 0.224 4.751 4.527 0.000 0.000 0.352 80 F C 1.407 177.276 175.800 0.115 0.000 1.236 80 F CA -0.302 57.782 58.000 0.140 0.000 1.267 80 F CB 0.006 39.173 39.000 0.279 0.000 1.632 80 F HN 0.248 nan 8.300 nan 0.000 0.639 81 S N 0.812 116.589 115.700 0.130 0.000 2.806 81 S HA -0.122 4.349 4.470 0.001 0.000 0.334 81 S C 1.369 176.013 174.600 0.074 0.000 1.226 81 S CA 0.908 59.135 58.200 0.045 0.000 1.017 81 S CB 0.365 63.550 63.200 -0.026 0.000 0.712 81 S HN 0.796 nan 8.310 nan 0.000 0.491 82 T N -0.447 114.106 114.554 -0.001 0.000 3.151 82 T HA 0.230 4.581 4.350 0.001 0.000 0.239 82 T C 0.234 174.964 174.700 0.051 0.000 0.979 82 T CA 0.075 62.214 62.100 0.066 0.000 1.194 82 T CB 0.140 69.020 68.868 0.020 0.000 0.982 82 T HN 0.715 nan 8.240 nan 0.000 0.428 83 H N -0.207 118.739 119.070 -0.206 0.000 3.136 83 H HA 0.229 4.785 4.556 0.001 0.000 0.313 83 H C -0.162 174.965 175.328 -0.335 0.000 1.103 83 H CA -0.594 55.332 56.048 -0.204 0.000 1.437 83 H CB 0.872 30.562 29.762 -0.120 0.000 2.063 83 H HN 0.191 nan 8.280 nan 0.000 0.495 84 H N 2.729 121.818 119.070 0.030 0.000 2.363 84 H HA 0.017 4.573 4.556 0.001 0.000 0.301 84 H C 0.091 175.229 175.328 -0.316 0.000 1.074 84 H CA 0.986 56.887 56.048 -0.245 0.000 1.354 84 H CB 0.665 30.123 29.762 -0.506 0.000 1.397 84 H HN 0.409 nan 8.280 nan 0.000 0.516 85 H N 0.590 119.880 119.070 0.368 0.000 2.348 85 H HA 0.225 4.782 4.556 0.000 0.000 0.232 85 H C 0.240 175.399 175.328 -0.282 0.000 1.419 85 H CA -0.255 55.840 56.048 0.078 0.000 1.416 85 H CB 0.072 29.895 29.762 0.102 0.000 1.510 85 H HN 0.267 nan 8.280 nan 0.000 0.507 86 M N 0.774 120.201 119.600 -0.288 0.000 2.233 86 M HA 0.369 4.849 4.480 0.001 0.000 0.355 86 M C -0.472 175.626 176.300 -0.337 0.000 1.191 86 M CA -0.653 54.342 55.300 -0.509 0.000 1.101 86 M CB 1.273 33.576 32.600 -0.494 0.000 1.592 86 M HN 0.171 nan 8.290 nan 0.000 0.461 87 N N 2.912 121.342 118.700 -0.450 0.000 2.741 87 N HA 0.712 5.453 4.740 0.001 0.000 0.310 87 N C -2.697 172.468 175.510 -0.575 0.000 1.295 87 N CA -2.008 50.676 53.050 -0.611 0.000 0.893 87 N CB -0.233 37.869 38.487 -0.643 0.000 1.247 87 N HN 0.393 nan 8.380 nan 0.000 0.596 88 P HA 0.216 nan 4.420 nan 0.000 0.262 88 P C 0.398 177.497 177.300 -0.335 0.000 1.304 88 P CA -0.001 62.812 63.100 -0.477 0.000 0.859 88 P CB 0.377 31.738 31.700 -0.564 0.000 1.310 89 V N -0.143 119.560 119.914 -0.352 0.000 2.599 89 V HA -0.091 4.029 4.120 0.001 0.000 0.245 89 V C 2.300 178.252 176.094 -0.237 0.000 1.046 89 V CA 0.838 62.991 62.300 -0.245 0.000 1.065 89 V CB -0.646 31.045 31.823 -0.219 0.000 0.703 89 V HN 0.021 nan 8.190 nan 0.000 0.464 90 I N 0.537 120.917 120.570 -0.316 0.000 2.118 90 I HA -0.273 3.898 4.170 0.001 0.000 0.241 90 I C 2.324 178.221 176.117 -0.366 0.000 1.070 90 I CA 2.146 63.219 61.300 -0.379 0.000 1.327 90 I CB -0.684 36.970 38.000 -0.575 0.000 1.034 90 I HN 0.262 nan 8.210 nan 0.000 0.405 91 I N 0.753 121.111 120.570 -0.352 0.000 2.623 91 I HA -0.280 3.890 4.170 0.001 0.000 0.261 91 I C 2.408 178.395 176.117 -0.216 0.000 1.204 91 I CA 1.060 62.185 61.300 -0.291 0.000 1.444 91 I CB -0.489 37.392 38.000 -0.199 0.000 1.094 91 I HN 0.168 nan 8.210 nan 0.000 0.451 92 A N 0.469 123.201 122.820 -0.147 0.000 2.072 92 A HA -0.067 4.254 4.320 0.001 0.000 0.216 92 A C 2.256 179.822 177.584 -0.031 0.000 1.156 92 A CA 0.754 52.745 52.037 -0.077 0.000 0.701 92 A CB -0.081 18.882 19.000 -0.062 0.000 0.816 92 A HN 0.284 nan 8.150 nan 0.000 0.458 93 K N -1.306 119.076 120.400 -0.031 0.000 2.005 93 K HA -0.006 4.314 4.320 0.001 0.000 0.206 93 K C 1.691 178.384 176.600 0.156 0.000 1.044 93 K CA 1.173 57.480 56.287 0.034 0.000 0.942 93 K CB -0.409 32.093 32.500 0.003 0.000 0.727 93 K HN 0.323 nan 8.250 nan 0.000 0.439 94 Y N 1.815 122.107 120.300 -0.013 0.000 2.219 94 Y HA -0.244 4.306 4.550 0.000 0.000 0.283 94 Y C 1.831 177.801 175.900 0.117 0.000 1.191 94 Y CA 1.436 59.604 58.100 0.113 0.000 1.199 94 Y CB -0.252 38.183 38.460 -0.041 0.000 0.972 94 Y HN 0.041 nan 8.280 nan 0.000 0.527 95 R N -0.597 119.951 120.500 0.080 0.000 2.297 95 R HA 0.013 4.353 4.340 0.001 0.000 0.197 95 R C 1.242 177.639 176.300 0.162 0.000 0.943 95 R CA 0.381 56.555 56.100 0.124 0.000 1.038 95 R CB 0.001 30.320 30.300 0.032 0.000 0.957 95 R HN 0.412 nan 8.270 nan 0.000 0.484 96 Q N 0.196 120.077 119.800 0.133 0.000 2.247 96 Q HA 0.113 4.453 4.340 0.001 0.000 0.204 96 Q C -0.383 175.670 176.000 0.088 0.000 0.872 96 Q CA -0.090 55.768 55.803 0.092 0.000 0.951 96 Q CB 1.498 30.266 28.738 0.050 0.000 1.099 96 Q HN 0.083 nan 8.270 nan 0.000 0.501 97 V N -2.638 117.372 119.914 0.159 0.000 2.623 97 V HA 0.587 4.707 4.120 0.001 0.000 0.304 97 V C -2.947 173.313 176.094 0.276 0.000 1.054 97 V CA -3.119 59.258 62.300 0.127 0.000 0.882 97 V CB 1.771 33.628 31.823 0.057 0.000 1.002 97 V HN -0.142 nan 8.190 nan 0.000 0.424 98 P HA 0.121 nan 4.420 nan 0.000 0.265 98 P C -1.053 176.559 177.300 0.519 0.000 1.193 98 P CA 0.377 63.677 63.100 0.334 0.000 0.765 98 P CB 0.333 32.211 31.700 0.297 0.000 0.823 99 W N 2.915 124.322 121.300 0.179 0.000 2.359 99 W HA 0.491 5.152 4.660 0.001 0.000 0.344 99 W C 0.340 176.889 176.519 0.050 0.000 1.170 99 W CA -0.287 57.079 57.345 0.034 0.000 1.296 99 W CB 0.397 29.782 29.460 -0.126 0.000 1.197 99 W HN 0.160 nan 8.180 nan 0.000 0.618 100 I N 2.878 123.474 120.570 0.042 0.000 2.439 100 I HA 0.250 4.420 4.170 0.001 0.000 0.285 100 I C -1.204 174.861 176.117 -0.086 0.000 1.021 100 I CA -0.838 60.486 61.300 0.039 0.000 1.091 100 I CB 0.843 38.795 38.000 -0.081 0.000 1.242 100 I HN 0.016 nan 8.210 nan 0.000 0.439 101 F N 4.978 124.998 119.950 0.118 0.000 2.427 101 F HA 0.667 5.194 4.527 0.001 0.000 0.346 101 F C 0.531 176.427 175.800 0.160 0.000 1.120 101 F CA -0.630 57.465 58.000 0.158 0.000 1.033 101 F CB 1.669 40.628 39.000 -0.069 0.000 1.126 101 F HN 0.375 nan 8.300 nan 0.000 0.462 102 A N 4.991 127.973 122.820 0.269 0.000 2.303 102 A HA 0.816 5.137 4.320 0.001 0.000 0.320 102 A C -0.746 176.746 177.584 -0.153 0.000 1.192 102 A CA -0.568 51.438 52.037 -0.052 0.000 0.821 102 A CB 0.409 19.235 19.000 -0.289 0.000 1.188 102 A HN 0.754 nan 8.150 nan 0.000 0.492 103 I N 3.059 123.560 120.570 -0.114 0.000 2.354 103 I HA 0.321 4.491 4.170 0.001 0.000 0.286 103 I C -1.027 175.004 176.117 -0.143 0.000 1.007 103 I CA -0.272 60.987 61.300 -0.069 0.000 1.167 103 I CB 0.872 38.977 38.000 0.174 0.000 1.320 103 I HN 0.668 nan 8.210 nan 0.000 0.458 104 Y N 4.800 125.149 120.300 0.082 0.000 2.453 104 Y HA 0.618 5.169 4.550 0.001 0.000 0.326 104 Y C 0.339 176.287 175.900 0.080 0.000 1.186 104 Y CA -0.890 57.261 58.100 0.084 0.000 1.200 104 Y CB 1.387 39.903 38.460 0.094 0.000 1.247 104 Y HN 0.428 nan 8.280 nan 0.000 0.482 105 R N 1.142 121.805 120.500 0.271 0.000 2.435 105 R HA 0.484 4.825 4.340 0.001 0.000 0.308 105 R C 0.392 176.801 176.300 0.183 0.000 0.975 105 R CA 0.344 56.554 56.100 0.182 0.000 0.867 105 R CB 0.742 31.126 30.300 0.140 0.000 1.171 105 R HN 0.970 nan 8.270 nan 0.000 0.470 106 G N 4.244 113.132 108.800 0.147 0.000 2.591 106 G HA2 -0.391 3.569 3.960 0.001 0.000 0.298 106 G HA3 -0.391 3.569 3.960 0.001 0.000 0.298 106 G C 0.699 175.691 174.900 0.153 0.000 1.195 106 G CA 0.595 45.765 45.100 0.117 0.000 0.989 106 G HN 0.793 nan 8.290 nan 0.000 0.551 107 I N -0.153 120.524 120.570 0.178 0.000 3.578 107 I HA 0.652 4.822 4.170 0.001 0.000 0.295 107 I C 1.230 177.622 176.117 0.458 0.000 1.280 107 I CA 0.910 62.392 61.300 0.304 0.000 1.347 107 I CB -0.184 37.953 38.000 0.228 0.000 1.051 107 I HN 0.872 nan 8.210 nan 0.000 0.460 108 A N 1.624 124.682 122.820 0.397 0.000 2.312 108 A HA 0.618 4.938 4.320 0.001 0.000 0.326 108 A C -0.528 177.230 177.584 0.289 0.000 1.172 108 A CA -0.597 51.638 52.037 0.330 0.000 0.821 108 A CB 0.881 20.066 19.000 0.309 0.000 1.166 108 A HN 0.277 nan 8.150 nan 0.000 0.493 109 I N 1.099 121.798 120.570 0.214 0.000 2.452 109 I HA 0.163 4.333 4.170 0.001 0.000 0.287 109 I C 0.927 177.102 176.117 0.097 0.000 1.079 109 I CA 0.349 61.793 61.300 0.240 0.000 1.387 109 I CB 0.708 38.789 38.000 0.135 0.000 1.404 109 I HN 0.918 nan 8.210 nan 0.000 0.522 110 E N 5.858 126.114 120.200 0.093 0.000 2.201 110 E HA 0.403 4.754 4.350 0.001 0.000 0.193 110 E C -0.168 176.437 176.600 0.008 0.000 0.957 110 E CA 0.440 56.876 56.400 0.059 0.000 0.858 110 E CB 0.380 30.133 29.700 0.089 0.000 0.816 110 E HN 0.748 nan 8.360 nan 0.000 0.475 111 A N 0.446 123.259 122.820 -0.012 0.000 2.574 111 A HA 0.592 4.912 4.320 0.001 0.000 0.297 111 A C -1.421 176.081 177.584 -0.137 0.000 1.062 111 A CA -0.695 51.274 52.037 -0.114 0.000 0.686 111 A CB 1.125 20.113 19.000 -0.021 0.000 1.285 111 A HN 0.180 nan 8.150 nan 0.000 0.403 112 I N 1.560 121.928 120.570 -0.336 0.000 2.436 112 I HA 0.460 4.630 4.170 0.001 0.000 0.289 112 I C -1.512 174.360 176.117 -0.410 0.000 1.010 112 I CA -0.427 60.734 61.300 -0.231 0.000 1.098 112 I CB 1.672 39.557 38.000 -0.193 0.000 1.266 112 I HN 0.655 nan 8.210 nan 0.000 0.434 113 Y N 4.362 124.662 120.300 0.000 0.000 2.409 113 Y HA 0.505 5.055 4.550 0.000 0.000 0.343 113 Y C 0.041 176.016 175.900 0.124 0.000 0.973 113 Y CA -0.812 57.290 58.100 0.003 0.000 1.064 113 Y CB 1.960 40.386 38.460 -0.055 0.000 1.207 113 Y HN 0.443 nan 8.280 nan 0.000 0.452 114 R N 4.729 125.369 120.500 0.233 0.000 2.239 114 R HA 0.532 4.872 4.340 0.001 0.000 0.332 114 R C -1.685 174.765 176.300 0.249 0.000 0.988 114 R CA -0.266 55.978 56.100 0.240 0.000 0.859 114 R CB 0.138 30.523 30.300 0.141 0.000 1.148 114 R HN 0.726 nan 8.270 nan 0.000 0.482 115 L N 3.146 124.563 121.223 0.323 0.000 2.343 115 L HA 0.470 4.810 4.340 0.001 0.000 0.275 115 L C 0.366 177.360 176.870 0.207 0.000 1.056 115 L CA -1.034 53.928 54.840 0.204 0.000 0.804 115 L CB 1.465 43.602 42.059 0.129 0.000 1.203 115 L HN 0.514 nan 8.230 nan 0.000 0.440 116 E N 1.876 122.153 120.200 0.129 0.000 2.280 116 E HA 0.262 4.612 4.350 0.001 0.000 0.264 116 E C -1.750 174.910 176.600 0.101 0.000 1.064 116 E CA -1.865 54.611 56.400 0.127 0.000 0.900 116 E CB 0.902 30.658 29.700 0.095 0.000 1.123 116 E HN 0.283 nan 8.360 nan 0.000 0.418 117 P HA -0.284 nan 4.420 nan 0.000 0.217 117 P C 1.185 178.535 177.300 0.082 0.000 1.162 117 P CA 2.390 65.574 63.100 0.139 0.000 0.901 117 P CB 0.017 31.796 31.700 0.132 0.000 0.793 118 K N -0.823 119.611 120.400 0.056 0.000 2.173 118 K HA -0.199 4.121 4.320 0.001 0.000 0.207 118 K C 1.166 177.753 176.600 -0.022 0.000 1.046 118 K CA 2.072 58.373 56.287 0.023 0.000 0.929 118 K CB -0.916 31.598 32.500 0.022 0.000 0.720 118 K HN 0.161 nan 8.250 nan 0.000 0.453 119 D N 0.401 120.779 120.400 -0.037 0.000 2.348 119 D HA -0.014 4.627 4.640 0.001 0.000 0.211 119 D C 1.446 177.683 176.300 -0.107 0.000 0.998 119 D CA 0.453 54.410 54.000 -0.072 0.000 0.873 119 D CB 0.228 40.999 40.800 -0.049 0.000 0.925 119 D HN 0.160 nan 8.370 nan 0.000 0.524 120 L N 0.976 122.044 121.223 -0.259 0.000 2.554 120 L HA 0.064 4.404 4.340 0.001 0.000 0.225 120 L C 1.896 178.289 176.870 -0.794 0.000 1.104 120 L CA 0.548 55.018 54.840 -0.616 0.000 0.866 120 L CB -0.481 40.934 42.059 -1.073 0.000 1.047 120 L HN -0.123 nan 8.230 nan 0.000 0.468 121 E N -0.233 119.725 120.200 -0.403 0.000 2.233 121 E HA -0.300 4.051 4.350 0.001 0.000 0.199 121 E C 2.003 178.475 176.600 -0.213 0.000 1.004 121 E CA 1.186 57.456 56.400 -0.217 0.000 0.819 121 E CB -0.455 29.219 29.700 -0.044 0.000 0.738 121 E HN 0.508 nan 8.360 nan 0.000 0.478 122 F N -0.324 119.406 119.950 -0.366 0.000 2.146 122 F HA -0.245 4.282 4.527 0.000 0.000 0.298 122 F C 1.968 177.345 175.800 -0.706 0.000 1.096 122 F CA 1.184 58.917 58.000 -0.445 0.000 1.275 122 F CB -0.079 38.678 39.000 -0.404 0.000 1.008 122 F HN -0.047 nan 8.300 nan 0.000 0.480 123 Y N -0.846 118.860 120.300 -0.991 0.000 2.314 123 Y HA -0.121 4.429 4.550 0.001 0.000 0.294 123 Y C 2.177 177.152 175.900 -1.542 0.000 1.119 123 Y CA 1.561 58.736 58.100 -1.541 0.000 1.179 123 Y CB -0.914 36.583 38.460 -1.604 0.000 1.025 123 Y HN 0.105 nan 8.280 nan 0.000 0.541 124 Y N 0.286 120.223 120.300 -0.605 0.000 2.070 124 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 124 Y C 1.990 177.781 175.900 -0.181 0.000 1.148 124 Y CA 0.655 58.687 58.100 -0.113 0.000 1.125 124 Y CB -0.277 38.205 38.460 0.037 0.000 0.975 124 Y HN 0.084 nan 8.280 nan 0.000 0.492 125 D N 0.058 120.399 120.400 -0.098 0.000 2.351 125 D HA -0.111 4.529 4.640 0.001 0.000 0.216 125 D C 1.561 177.703 176.300 -0.263 0.000 0.968 125 D CA 1.037 54.954 54.000 -0.138 0.000 0.899 125 D CB -0.231 40.507 40.800 -0.103 0.000 0.907 125 D HN 0.372 nan 8.370 nan 0.000 0.514 126 K N -0.521 119.566 120.400 -0.522 0.000 2.243 126 K HA -0.026 4.294 4.320 0.001 0.000 0.201 126 K C 1.654 178.105 176.600 -0.248 0.000 1.051 126 K CA 0.383 56.337 56.287 -0.554 0.000 0.970 126 K CB 0.218 32.098 32.500 -1.033 0.000 0.755 126 K HN 0.167 nan 8.250 nan 0.000 0.465 127 W N 0.823 122.059 121.300 -0.107 0.000 2.640 127 W HA 0.078 4.738 4.660 0.001 0.000 0.268 127 W C 1.520 177.990 176.519 -0.082 0.000 1.263 127 W CA 0.199 57.519 57.345 -0.041 0.000 1.344 127 W CB -0.268 29.210 29.460 0.030 0.000 1.093 127 W HN 0.194 nan 8.180 nan 0.000 0.603 128 E N 0.347 120.579 120.200 0.055 0.000 2.285 128 E HA -0.107 4.243 4.350 0.001 0.000 0.194 128 E C 2.144 178.568 176.600 -0.292 0.000 0.997 128 E CA 0.665 56.960 56.400 -0.175 0.000 0.845 128 E CB 0.268 29.880 29.700 -0.145 0.000 0.782 128 E HN -0.133 nan 8.360 nan 0.000 0.491 129 R N -0.196 120.243 120.500 -0.101 0.000 2.210 129 R HA 0.010 4.351 4.340 0.001 0.000 0.203 129 R C 2.269 178.590 176.300 0.034 0.000 1.010 129 R CA 1.134 57.222 56.100 -0.020 0.000 1.008 129 R CB -0.459 29.829 30.300 -0.020 0.000 0.923 129 R HN 0.079 nan 8.270 nan 0.000 0.469 130 K N 0.994 121.429 120.400 0.058 0.000 2.025 130 K HA -0.102 4.218 4.320 0.001 0.000 0.207 130 K C 1.751 178.419 176.600 0.113 0.000 1.049 130 K CA 1.235 57.585 56.287 0.106 0.000 0.933 130 K CB -1.257 31.352 32.500 0.182 0.000 0.714 130 K HN 0.378 nan 8.250 nan 0.000 0.438 131 W N 0.538 121.784 121.300 -0.089 0.000 2.335 131 W HA -0.251 4.409 4.660 0.001 0.000 0.311 131 W C 1.755 178.264 176.519 -0.016 0.000 1.213 131 W CA 1.952 59.224 57.345 -0.122 0.000 1.274 131 W CB -0.356 28.940 29.460 -0.273 0.000 1.148 131 W HN 0.414 nan 8.180 nan 0.000 0.498 132 Y N 1.639 122.010 120.300 0.118 0.000 2.070 132 Y HA -0.277 4.273 4.550 0.001 0.000 0.279 132 Y C 3.270 179.175 175.900 0.007 0.000 1.134 132 Y CA 2.014 60.146 58.100 0.054 0.000 1.113 132 Y CB -1.668 36.883 38.460 0.151 0.000 0.981 132 Y HN 0.018 nan 8.280 nan 0.000 0.487 133 S N 0.653 116.468 115.700 0.192 0.000 2.351 133 S HA -0.231 4.239 4.470 0.001 0.000 0.220 133 S C 1.863 176.487 174.600 0.040 0.000 1.035 133 S CA 1.615 59.876 58.200 0.101 0.000 1.031 133 S CB -0.982 62.267 63.200 0.081 0.000 0.928 133 S HN 0.627 nan 8.310 nan 0.000 0.433 134 D N 1.749 122.157 120.400 0.012 0.000 2.271 134 D HA 0.050 4.690 4.640 0.001 0.000 0.207 134 D C 1.206 177.476 176.300 -0.050 0.000 0.983 134 D CA 1.161 55.151 54.000 -0.017 0.000 0.878 134 D CB -1.146 39.645 40.800 -0.015 0.000 0.920 134 D HN 1.134 nan 8.370 nan 0.000 0.479 135 G N 0.243 108.997 108.800 -0.078 0.000 2.978 135 G HA2 -0.172 3.789 3.960 0.001 0.000 0.193 135 G HA3 -0.172 3.789 3.960 0.001 0.000 0.193 135 G C -0.042 174.737 174.900 -0.201 0.000 1.038 135 G CA -0.170 44.875 45.100 -0.091 0.000 1.103 135 G HN 0.476 nan 8.290 nan 0.000 0.574 136 H N -1.740 116.957 119.070 -0.623 0.000 2.580 136 H HA -0.234 4.323 4.556 0.001 0.000 0.316 136 H C 1.282 175.783 175.328 -1.378 0.000 1.073 136 H CA 2.162 57.419 56.048 -1.318 0.000 1.135 136 H CB -0.924 28.432 29.762 -0.677 0.000 1.437 136 H HN 1.402 nan 8.280 nan 0.000 0.404 137 K N 1.254 121.179 120.400 -0.792 0.000 2.123 137 K HA 0.312 4.633 4.320 0.001 0.000 0.259 137 K C -0.016 176.570 176.600 -0.023 0.000 0.960 137 K CA -0.638 55.458 56.287 -0.317 0.000 0.872 137 K CB 0.993 33.418 32.500 -0.126 0.000 1.079 137 K HN 0.093 nan 8.250 nan 0.000 0.440 138 D N 1.081 121.594 120.400 0.187 0.000 2.390 138 D HA 0.245 4.886 4.640 0.001 0.000 0.249 138 D C -0.195 176.198 176.300 0.155 0.000 1.144 138 D CA -0.102 54.069 54.000 0.285 0.000 0.880 138 D CB 0.547 41.519 40.800 0.286 0.000 1.182 138 D HN 0.427 nan 8.370 nan 0.000 0.451 139 I N 2.375 123.013 120.570 0.114 0.000 2.337 139 I HA 0.098 4.268 4.170 0.001 0.000 0.291 139 I C 0.718 176.827 176.117 -0.013 0.000 1.046 139 I CA -0.553 60.771 61.300 0.041 0.000 1.324 139 I CB 0.072 38.071 38.000 -0.001 0.000 1.409 139 I HN 0.143 nan 8.210 nan 0.000 0.494 140 N N 4.691 123.394 118.700 0.005 0.000 2.520 140 N HA 0.049 4.789 4.740 0.001 0.000 0.273 140 N C 0.404 175.861 175.510 -0.088 0.000 1.155 140 N CA 0.019 53.055 53.050 -0.023 0.000 0.967 140 N CB 0.358 38.867 38.487 0.036 0.000 1.092 140 N HN 0.527 nan 8.380 nan 0.000 0.457 141 N N 2.295 120.862 118.700 -0.222 0.000 2.837 141 N HA -0.141 4.600 4.740 0.001 0.000 0.293 141 N C -2.444 172.982 175.510 -0.139 0.000 1.035 141 N CA 0.004 52.873 53.050 -0.302 0.000 0.831 141 N CB -0.396 37.856 38.487 -0.391 0.000 0.957 141 N HN 0.479 nan 8.380 nan 0.000 0.594 142 P HA 0.193 nan 4.420 nan 0.000 0.273 142 P C -0.592 176.739 177.300 0.051 0.000 1.250 142 P CA 0.115 63.201 63.100 -0.024 0.000 0.793 142 P CB 0.549 32.137 31.700 -0.187 0.000 1.011 143 K N 1.022 121.519 120.400 0.163 0.000 2.578 143 K HA 0.442 4.762 4.320 0.001 0.000 0.250 143 K C -0.580 176.078 176.600 0.096 0.000 0.955 143 K CA -0.514 55.859 56.287 0.144 0.000 0.825 143 K CB 1.454 34.023 32.500 0.115 0.000 1.151 143 K HN 0.365 nan 8.250 nan 0.000 0.432 144 I N 4.998 125.586 120.570 0.030 0.000 2.471 144 I HA 0.140 4.310 4.170 0.001 0.000 0.286 144 I C -1.945 174.156 176.117 -0.027 0.000 1.079 144 I CA -1.975 59.132 61.300 -0.322 0.000 1.398 144 I CB 0.466 38.227 38.000 -0.399 0.000 1.403 144 I HN 0.256 nan 8.210 nan 0.000 0.530 145 P HA 0.082 nan 4.420 nan 0.000 0.274 145 P C 0.819 178.183 177.300 0.106 0.000 1.237 145 P CA -0.360 62.811 63.100 0.119 0.000 0.793 145 P CB 0.893 32.676 31.700 0.138 0.000 0.977 146 V N 0.936 120.961 119.914 0.185 0.000 2.427 146 V HA -0.218 3.903 4.120 0.001 0.000 0.248 146 V C 1.961 178.019 176.094 -0.061 0.000 1.051 146 V CA 1.848 64.231 62.300 0.137 0.000 1.048 146 V CB -1.395 30.564 31.823 0.226 0.000 0.666 146 V HN 0.422 nan 8.190 nan 0.000 0.456 147 K N 0.101 120.500 120.400 -0.002 0.000 2.103 147 K HA -0.186 4.134 4.320 0.001 0.000 0.207 147 K C 2.039 178.604 176.600 -0.060 0.000 1.048 147 K CA 1.672 57.935 56.287 -0.040 0.000 0.930 147 K CB -0.852 31.655 32.500 0.012 0.000 0.716 147 K HN 0.614 nan 8.250 nan 0.000 0.444 148 Y N 0.700 120.937 120.300 -0.104 0.000 2.242 148 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 148 Y C 1.937 177.710 175.900 -0.211 0.000 1.137 148 Y CA 1.207 59.279 58.100 -0.047 0.000 1.181 148 Y CB -0.110 38.343 38.460 -0.011 0.000 0.989 148 Y HN -0.068 nan 8.280 nan 0.000 0.527 149 V N -1.137 118.581 119.914 -0.327 0.000 2.407 149 V HA -0.221 3.900 4.120 0.001 0.000 0.245 149 V C 2.077 177.679 176.094 -0.820 0.000 1.041 149 V CA 1.942 63.816 62.300 -0.710 0.000 1.040 149 V CB -0.636 30.404 31.823 -1.304 0.000 0.671 149 V HN 0.452 nan 8.190 nan 0.000 0.455 150 M N 0.459 119.575 119.600 -0.806 0.000 2.080 150 M HA -0.190 4.290 4.480 0.001 0.000 0.260 150 M C 2.385 178.387 176.300 -0.497 0.000 1.068 150 M CA 2.788 57.561 55.300 -0.878 0.000 1.109 150 M CB -0.486 31.845 32.600 -0.449 0.000 1.342 150 M HN 0.613 nan 8.290 nan 0.000 0.405 151 E N -0.475 119.472 120.200 -0.422 0.000 2.072 151 E HA -0.202 4.148 4.350 0.001 0.000 0.191 151 E C 1.575 177.809 176.600 -0.609 0.000 0.985 151 E CA 1.166 57.274 56.400 -0.486 0.000 0.801 151 E CB 0.105 29.462 29.700 -0.571 0.000 0.750 151 E HN 0.617 nan 8.360 nan 0.000 0.452 152 H N -1.089 117.705 119.070 -0.459 0.000 2.622 152 H HA 0.229 4.785 4.556 0.000 0.000 0.269 152 H C 0.670 175.842 175.328 -0.260 0.000 0.977 152 H CA 0.374 56.180 56.048 -0.404 0.000 1.179 152 H CB 0.674 30.056 29.762 -0.634 0.000 1.458 152 H HN 0.086 nan 8.280 nan 0.000 0.531 153 G N 0.661 109.361 108.800 -0.165 0.000 2.476 153 G HA2 0.258 4.218 3.960 0.001 0.000 0.286 153 G HA3 0.258 4.218 3.960 0.001 0.000 0.286 153 G C -0.382 174.605 174.900 0.145 0.000 1.177 153 G CA -0.241 44.853 45.100 -0.010 0.000 0.870 153 G HN 0.019 nan 8.290 nan 0.000 0.528 154 T N 1.007 115.662 114.554 0.168 0.000 2.743 154 T HA 0.275 4.625 4.350 0.001 0.000 0.292 154 T C 0.378 175.106 174.700 0.047 0.000 0.972 154 T CA -0.313 61.855 62.100 0.114 0.000 0.967 154 T CB 0.892 69.806 68.868 0.077 0.000 0.926 154 T HN 0.515 nan 8.240 nan 0.000 0.459 155 K N 4.246 124.578 120.400 -0.112 0.000 2.350 155 K HA 0.254 4.574 4.320 0.001 0.000 0.279 155 K C -0.296 175.975 176.600 -0.549 0.000 1.027 155 K CA -0.371 55.553 56.287 -0.604 0.000 0.969 155 K CB 0.321 32.364 32.500 -0.763 0.000 0.954 155 K HN 0.383 nan 8.250 nan 0.000 0.474 156 I N 5.290 125.494 120.570 -0.610 0.000 2.377 156 I HA 0.248 4.419 4.170 0.001 0.000 0.293 156 I C -0.505 175.272 176.117 -0.566 0.000 0.987 156 I CA -0.585 60.471 61.300 -0.407 0.000 1.185 156 I CB 0.654 38.515 38.000 -0.230 0.000 1.341 156 I HN 0.606 nan 8.210 nan 0.000 0.455 157 Y N 2.243 122.484 120.300 -0.099 0.000 2.598 157 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 157 Y C 1.068 176.925 175.900 -0.071 0.000 1.038 157 Y CA -0.942 57.105 58.100 -0.088 0.000 1.100 157 Y CB 1.250 39.666 38.460 -0.074 0.000 1.281 157 Y HN 0.671 nan 8.280 nan 0.000 0.488 158 G N 0.818 109.677 108.800 0.099 0.000 2.414 158 G HA2 0.412 4.372 3.960 0.001 0.000 0.236 158 G HA3 0.412 4.372 3.960 0.001 0.000 0.236 158 G C -0.100 174.826 174.900 0.043 0.000 1.293 158 G CA 0.616 45.738 45.100 0.036 0.000 0.869 158 G HN 0.841 nan 8.290 nan 0.000 0.556 159 S N 0.008 115.720 115.700 0.019 0.000 2.862 159 S HA 0.577 5.047 4.470 0.001 0.000 0.300 159 S C 1.323 175.924 174.600 0.001 0.000 1.240 159 S CA 0.340 58.548 58.200 0.013 0.000 1.025 159 S CB 0.759 63.974 63.200 0.026 0.000 1.340 159 S HN 1.216 nan 8.310 nan 0.000 0.544 160 G N 0.168 108.968 108.800 -0.000 0.000 2.484 160 G HA2 0.282 4.242 3.960 0.001 0.000 0.218 160 G HA3 0.282 4.242 3.960 0.001 0.000 0.218 160 G C 1.163 176.058 174.900 -0.008 0.000 1.130 160 G CA 0.651 45.747 45.100 -0.006 0.000 0.784 160 G HN 1.239 nan 8.290 nan 0.000 0.543 161 G N 0.165 108.964 108.800 -0.001 0.000 2.744 161 G HA2 0.200 4.160 3.960 0.001 0.000 0.211 161 G HA3 0.200 4.160 3.960 0.001 0.000 0.211 161 G C 0.792 175.691 174.900 -0.001 0.000 1.143 161 G CA 0.239 45.339 45.100 0.000 0.000 0.788 161 G HN 0.357 nan 8.290 nan 0.000 0.534 162 S N 0.229 115.928 115.700 -0.002 0.000 2.592 162 S HA 0.195 4.666 4.470 0.001 0.000 0.271 162 S C 0.005 174.618 174.600 0.022 0.000 1.326 162 S CA -0.622 57.583 58.200 0.009 0.000 1.024 162 S CB 0.873 64.073 63.200 -0.001 0.000 0.921 162 S HN 0.388 nan 8.310 nan 0.000 0.527 163 H N 4.074 123.121 119.070 -0.038 0.000 2.848 163 H HA 0.063 4.619 4.556 0.001 0.000 0.341 163 H C -1.496 173.822 175.328 -0.016 0.000 1.060 163 H CA -1.377 54.660 56.048 -0.018 0.000 1.444 163 H CB 0.991 30.737 29.762 -0.027 0.000 1.446 163 H HN 0.369 nan 8.280 nan 0.000 0.583 164 P HA -0.154 nan 4.420 nan 0.000 0.219 164 P C 0.767 178.147 177.300 0.134 0.000 1.146 164 P CA 0.946 64.042 63.100 -0.007 0.000 0.808 164 P CB 0.416 32.064 31.700 -0.087 0.000 0.779 165 D N -0.448 120.175 120.400 0.371 0.000 2.309 165 D HA -0.117 4.524 4.640 0.001 0.000 0.212 165 D C 1.821 178.160 176.300 0.065 0.000 0.968 165 D CA 0.454 54.590 54.000 0.227 0.000 0.882 165 D CB -0.698 40.239 40.800 0.229 0.000 0.918 165 D HN 0.086 nan 8.370 nan 0.000 0.503 166 L N 0.921 122.174 121.223 0.050 0.000 2.187 166 L HA -0.121 4.219 4.340 0.001 0.000 0.213 166 L C 1.523 178.402 176.870 0.015 0.000 1.100 166 L CA 1.462 56.298 54.840 -0.006 0.000 0.765 166 L CB -0.480 41.571 42.059 -0.013 0.000 0.904 166 L HN -0.013 nan 8.230 nan 0.000 0.437 167 N N -0.522 118.200 118.700 0.036 0.000 2.142 167 N HA -0.155 4.585 4.740 0.001 0.000 0.186 167 N C 1.721 177.267 175.510 0.061 0.000 1.023 167 N CA 0.888 53.962 53.050 0.041 0.000 0.852 167 N CB -0.054 38.456 38.487 0.038 0.000 0.998 167 N HN 0.264 nan 8.380 nan 0.000 0.424 168 K N 1.783 122.221 120.400 0.065 0.000 2.026 168 K HA -0.054 4.266 4.320 0.001 0.000 0.208 168 K C 2.165 178.833 176.600 0.114 0.000 1.048 168 K CA 0.468 56.803 56.287 0.081 0.000 0.929 168 K CB -0.920 31.618 32.500 0.064 0.000 0.713 168 K HN 0.183 nan 8.250 nan 0.000 0.439 169 L N 0.948 122.224 121.223 0.089 0.000 2.013 169 L HA -0.212 4.128 4.340 0.001 0.000 0.212 169 L C 2.191 179.205 176.870 0.239 0.000 1.073 169 L CA 1.394 56.332 54.840 0.163 0.000 0.753 169 L CB -0.264 41.830 42.059 0.058 0.000 0.890 169 L HN 0.104 nan 8.230 nan 0.000 0.432 170 L N -0.644 120.661 121.223 0.137 0.000 2.131 170 L HA -0.206 4.135 4.340 0.001 0.000 0.210 170 L C 2.403 179.380 176.870 0.177 0.000 1.092 170 L CA 1.301 56.222 54.840 0.136 0.000 0.759 170 L CB -0.560 41.531 42.059 0.053 0.000 0.903 170 L HN 0.352 nan 8.230 nan 0.000 0.435 171 E N -0.133 120.160 120.200 0.154 0.000 2.285 171 E HA -0.097 4.253 4.350 0.001 0.000 0.194 171 E C 2.124 178.840 176.600 0.193 0.000 0.997 171 E CA 0.632 57.118 56.400 0.142 0.000 0.845 171 E CB 0.114 29.888 29.700 0.123 0.000 0.782 171 E HN 0.520 nan 8.360 nan 0.000 0.491 172 L N -0.102 121.281 121.223 0.267 0.000 2.477 172 L HA 0.047 4.388 4.340 0.001 0.000 0.220 172 L C 2.155 179.175 176.870 0.249 0.000 1.106 172 L CA -0.052 54.986 54.840 0.330 0.000 0.851 172 L CB -0.184 42.111 42.059 0.394 0.000 0.994 172 L HN 0.359 nan 8.230 nan 0.000 0.462 173 W N 2.942 124.274 121.300 0.054 0.000 2.335 173 W HA -0.169 4.491 4.660 0.000 0.000 0.311 173 W C -0.722 175.738 176.519 -0.099 0.000 1.213 173 W CA 1.741 59.084 57.345 -0.003 0.000 1.274 173 W CB -1.150 28.326 29.460 0.026 0.000 1.148 173 W HN 0.091 nan 8.180 nan 0.000 0.498 174 P HA -0.216 nan 4.420 nan 0.000 0.216 174 P C 1.330 178.324 177.300 -0.511 0.000 1.150 174 P CA 2.221 65.085 63.100 -0.394 0.000 0.843 174 P CB -0.463 30.952 31.700 -0.476 0.000 0.787 175 H N -1.608 117.328 119.070 -0.223 0.000 2.363 175 H HA -0.010 4.547 4.556 0.001 0.000 0.301 175 H C 1.937 177.120 175.328 -0.243 0.000 1.074 175 H CA 0.931 56.851 56.048 -0.213 0.000 1.354 175 H CB -0.837 28.783 29.762 -0.236 0.000 1.397 175 H HN 0.098 nan 8.280 nan 0.000 0.516 176 I N 1.758 122.151 120.570 -0.295 0.000 2.226 176 I HA -0.234 3.936 4.170 0.001 0.000 0.245 176 I C 2.557 178.333 176.117 -0.569 0.000 1.100 176 I CA 1.134 62.144 61.300 -0.483 0.000 1.374 176 I CB -0.726 36.816 38.000 -0.763 0.000 1.057 176 I HN 0.203 nan 8.210 nan 0.000 0.413 177 Q N -0.277 119.075 119.800 -0.746 0.000 2.020 177 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 177 Q C 2.278 178.104 176.000 -0.290 0.000 0.982 177 Q CA 1.868 57.330 55.803 -0.568 0.000 0.838 177 Q CB -0.312 28.138 28.738 -0.480 0.000 0.899 177 Q HN 0.551 nan 8.270 nan 0.000 0.423 178 E N -0.145 119.929 120.200 -0.210 0.000 2.110 178 E HA -0.231 4.119 4.350 0.001 0.000 0.193 178 E C 1.777 178.358 176.600 -0.032 0.000 0.988 178 E CA 0.847 57.190 56.400 -0.095 0.000 0.804 178 E CB -0.075 29.595 29.700 -0.049 0.000 0.745 178 E HN 0.338 nan 8.360 nan 0.000 0.458 179 Y N 1.234 121.433 120.300 -0.169 0.000 2.181 179 Y HA -0.259 4.291 4.550 0.001 0.000 0.288 179 Y C 2.390 178.167 175.900 -0.205 0.000 1.146 179 Y CA 2.145 60.156 58.100 -0.149 0.000 1.164 179 Y CB -0.325 38.054 38.460 -0.134 0.000 0.982 179 Y HN 0.098 nan 8.280 nan 0.000 0.515 180 Q N 0.647 120.334 119.800 -0.190 0.000 2.135 180 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 180 Q C 1.634 177.503 176.000 -0.218 0.000 0.981 180 Q CA 2.336 57.969 55.803 -0.283 0.000 0.856 180 Q CB -0.483 28.065 28.738 -0.316 0.000 0.902 180 Q HN 0.468 nan 8.270 nan 0.000 0.425 181 D N -0.101 120.201 120.400 -0.164 0.000 2.144 181 D HA -0.156 4.485 4.640 0.001 0.000 0.199 181 D C 1.849 178.085 176.300 -0.107 0.000 0.984 181 D CA 0.888 54.818 54.000 -0.117 0.000 0.834 181 D CB -0.204 40.544 40.800 -0.087 0.000 0.955 181 D HN 0.307 nan 8.370 nan 0.000 0.465 182 L N 0.638 121.788 121.223 -0.122 0.000 2.017 182 L HA -0.183 4.157 4.340 0.001 0.000 0.208 182 L C 2.341 179.163 176.870 -0.080 0.000 1.073 182 L CA 1.269 56.062 54.840 -0.078 0.000 0.745 182 L CB -0.302 41.668 42.059 -0.148 0.000 0.894 182 L HN -0.040 nan 8.230 nan 0.000 0.432 183 A N 0.280 122.939 122.820 -0.268 0.000 1.859 183 A HA -0.273 4.047 4.320 0.001 0.000 0.217 183 A C 2.152 179.665 177.584 -0.120 0.000 1.198 183 A CA 1.946 53.833 52.037 -0.250 0.000 0.629 183 A CB -1.008 17.777 19.000 -0.358 0.000 0.830 183 A HN 0.451 nan 8.150 nan 0.000 0.446 184 L N -0.556 120.590 121.223 -0.128 0.000 2.021 184 L HA -0.285 4.055 4.340 0.001 0.000 0.215 184 L C 2.673 179.486 176.870 -0.096 0.000 1.074 184 L CA 2.196 56.978 54.840 -0.098 0.000 0.760 184 L CB -0.451 41.553 42.059 -0.091 0.000 0.889 184 L HN 0.544 nan 8.230 nan 0.000 0.433 185 K N -0.926 119.410 120.400 -0.106 0.000 2.211 185 K HA -0.199 4.121 4.320 0.001 0.000 0.204 185 K C 1.597 177.982 176.600 -0.358 0.000 1.047 185 K CA 1.291 57.460 56.287 -0.197 0.000 0.935 185 K CB -0.011 32.377 32.500 -0.188 0.000 0.728 185 K HN 0.478 nan 8.250 nan 0.000 0.452 186 H N -1.470 117.543 119.070 -0.095 0.000 2.549 186 H HA 0.143 4.700 4.556 0.001 0.000 0.279 186 H C 0.728 176.007 175.328 -0.081 0.000 1.018 186 H CA 0.673 56.670 56.048 -0.086 0.000 1.175 186 H CB 1.103 30.804 29.762 -0.103 0.000 1.485 186 H HN 0.512 nan 8.280 nan 0.000 0.543 187 G N 1.577 110.352 108.800 -0.043 0.000 2.132 187 G HA2 -0.246 3.714 3.960 0.001 0.000 0.234 187 G HA3 -0.246 3.714 3.960 0.001 0.000 0.234 187 G C 0.065 174.939 174.900 -0.043 0.000 0.989 187 G CA -0.076 44.998 45.100 -0.043 0.000 0.676 187 G HN 0.314 nan 8.290 nan 0.000 0.522 188 I N 0.753 121.287 120.570 -0.059 0.000 2.339 188 I HA 0.289 4.459 4.170 0.001 0.000 0.290 188 I C 0.981 177.044 176.117 -0.090 0.000 0.994 188 I CA -1.097 60.154 61.300 -0.081 0.000 1.191 188 I CB 1.379 39.304 38.000 -0.125 0.000 1.343 188 I HN -0.083 nan 8.210 nan 0.000 0.458 189 N N 3.164 121.823 118.700 -0.068 0.000 2.300 189 N HA -0.056 4.684 4.740 0.001 0.000 0.179 189 N C -0.026 175.441 175.510 -0.072 0.000 1.016 189 N CA 1.080 54.095 53.050 -0.058 0.000 0.876 189 N CB 0.134 38.603 38.487 -0.029 0.000 0.979 189 N HN 0.565 nan 8.380 nan 0.000 0.432 190 D N -0.358 119.990 120.400 -0.086 0.000 2.470 190 D HA 0.115 4.755 4.640 0.001 0.000 0.233 190 D C 1.105 177.324 176.300 -0.134 0.000 1.372 190 D CA -0.364 53.584 54.000 -0.088 0.000 0.994 190 D CB 0.967 41.761 40.800 -0.010 0.000 1.377 190 D HN 0.006 nan 8.370 nan 0.000 0.586 191 I N -0.372 120.030 120.570 -0.280 0.000 2.423 191 I HA -0.084 4.086 4.170 0.001 0.000 0.254 191 I C 0.919 176.984 176.117 -0.087 0.000 1.151 191 I CA 1.081 62.158 61.300 -0.371 0.000 1.421 191 I CB -0.337 37.345 38.000 -0.530 0.000 1.079 191 I HN 0.072 nan 8.210 nan 0.000 0.431 192 F N 1.226 121.231 119.950 0.092 0.000 2.765 192 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 192 F C 0.978 176.829 175.800 0.086 0.000 1.111 192 F CA -0.306 57.783 58.000 0.149 0.000 1.359 192 F CB -0.517 38.539 39.000 0.095 0.000 1.097 192 F HN 0.182 nan 8.300 nan 0.000 0.577 193 Q N -0.138 119.784 119.800 0.202 0.000 2.394 193 Q HA 0.213 4.553 4.340 0.001 0.000 0.273 193 Q C -0.559 175.491 176.000 0.084 0.000 1.089 193 Q CA -0.748 55.130 55.803 0.125 0.000 0.812 193 Q CB 2.012 30.802 28.738 0.086 0.000 1.353 193 Q HN 0.102 nan 8.270 nan 0.000 0.438 194 D N 2.398 122.849 120.400 0.085 0.000 2.701 194 D HA -0.229 4.411 4.640 0.001 0.000 0.235 194 D C -0.448 175.892 176.300 0.067 0.000 1.155 194 D CA 0.920 54.965 54.000 0.075 0.000 0.649 194 D CB -0.939 39.894 40.800 0.054 0.000 1.050 194 D HN 0.800 nan 8.370 nan 0.000 0.425 195 N N -2.459 116.285 118.700 0.075 0.000 2.741 195 N HA -0.227 4.514 4.740 0.001 0.000 0.251 195 N C 1.468 176.901 175.510 -0.128 0.000 1.112 195 N CA 1.011 54.057 53.050 -0.007 0.000 0.750 195 N CB -1.494 36.991 38.487 -0.005 0.000 1.119 195 N HN 0.592 nan 8.380 nan 0.000 0.561 196 G N 0.687 109.422 108.800 -0.108 0.000 2.574 196 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 196 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 196 G C 1.565 176.203 174.900 -0.437 0.000 1.173 196 G CA 1.691 46.666 45.100 -0.210 0.000 0.772 196 G HN 0.519 nan 8.290 nan 0.000 0.585 197 G N 0.563 108.852 108.800 -0.851 0.000 2.450 197 G HA2 -0.173 3.788 3.960 0.001 0.000 0.220 197 G HA3 -0.173 3.788 3.960 0.001 0.000 0.220 197 G C 1.836 176.203 174.900 -0.888 0.000 1.130 197 G CA 1.299 45.418 45.100 -1.634 0.000 0.760 197 G HN 0.550 nan 8.290 nan 0.000 0.557 198 K N -0.222 119.832 120.400 -0.578 0.000 2.098 198 K HA 0.249 4.569 4.320 0.001 0.000 0.203 198 K C 2.361 178.846 176.600 -0.192 0.000 1.051 198 K CA 0.207 56.291 56.287 -0.338 0.000 0.957 198 K CB -0.351 31.634 32.500 -0.859 0.000 0.738 198 K HN 0.219 nan 8.250 nan 0.000 0.447 199 L N 1.580 122.708 121.223 -0.159 0.000 2.079 199 L HA -0.182 4.159 4.340 0.001 0.000 0.210 199 L C 2.361 179.181 176.870 -0.083 0.000 1.081 199 L CA 0.860 55.702 54.840 0.002 0.000 0.752 199 L CB -0.163 41.889 42.059 -0.012 0.000 0.896 199 L HN 0.174 nan 8.230 nan 0.000 0.433 200 L N -0.103 121.007 121.223 -0.188 0.000 2.083 200 L HA -0.257 4.083 4.340 0.001 0.000 0.209 200 L C 2.454 179.204 176.870 -0.199 0.000 1.083 200 L CA 1.708 56.406 54.840 -0.237 0.000 0.752 200 L CB -0.486 41.336 42.059 -0.395 0.000 0.899 200 L HN 0.298 nan 8.230 nan 0.000 0.433 201 Q N -1.156 118.561 119.800 -0.140 0.000 2.061 201 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 201 Q C 2.169 178.067 176.000 -0.172 0.000 0.984 201 Q CA 2.069 57.778 55.803 -0.156 0.000 0.846 201 Q CB -0.458 28.186 28.738 -0.157 0.000 0.902 201 Q HN 0.462 nan 8.270 nan 0.000 0.421 202 V N 1.460 121.320 119.914 -0.089 0.000 2.250 202 V HA -0.317 3.803 4.120 0.001 0.000 0.250 202 V C 2.224 178.248 176.094 -0.117 0.000 1.060 202 V CA 1.933 64.187 62.300 -0.077 0.000 1.030 202 V CB -0.735 31.102 31.823 0.023 0.000 0.643 202 V HN 0.373 nan 8.190 nan 0.000 0.445 203 L N -1.029 120.124 121.223 -0.116 0.000 2.083 203 L HA -0.166 4.175 4.340 0.001 0.000 0.209 203 L C 2.403 179.194 176.870 -0.131 0.000 1.083 203 L CA 1.406 56.176 54.840 -0.116 0.000 0.752 203 L CB -0.530 41.465 42.059 -0.106 0.000 0.899 203 L HN 0.314 nan 8.230 nan 0.000 0.433 204 L N -0.623 120.496 121.223 -0.173 0.000 2.179 204 L HA -0.141 4.199 4.340 0.001 0.000 0.208 204 L C 2.437 179.302 176.870 -0.008 0.000 1.096 204 L CA 1.010 55.791 54.840 -0.098 0.000 0.779 204 L CB -0.182 41.755 42.059 -0.203 0.000 0.922 204 L HN 0.217 nan 8.230 nan 0.000 0.443 205 I N -0.193 120.303 120.570 -0.123 0.000 2.193 205 I HA -0.238 3.932 4.170 0.001 0.000 0.240 205 I C 2.608 178.663 176.117 -0.104 0.000 1.084 205 I CA 1.854 63.069 61.300 -0.143 0.000 1.365 205 I CB -0.389 37.419 38.000 -0.322 0.000 1.064 205 I HN 0.340 nan 8.210 nan 0.000 0.410 206 T N -1.668 112.813 114.554 -0.122 0.000 3.055 206 T HA 0.115 4.465 4.350 0.001 0.000 0.265 206 T C 1.581 176.205 174.700 -0.128 0.000 1.111 206 T CA 0.567 62.589 62.100 -0.130 0.000 1.118 206 T CB -0.068 68.696 68.868 -0.173 0.000 0.909 206 T HN 0.570 nan 8.240 nan 0.000 0.501 207 G N 1.129 109.864 108.800 -0.109 0.000 2.147 207 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 207 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 207 G C -0.135 174.727 174.900 -0.063 0.000 1.005 207 G CA 0.238 45.276 45.100 -0.104 0.000 0.713 207 G HN 0.642 nan 8.290 nan 0.000 0.515 208 L N -0.562 120.620 121.223 -0.068 0.000 2.375 208 L HA 0.847 5.187 4.340 0.001 0.000 0.268 208 L C 0.545 177.429 176.870 0.023 0.000 1.058 208 L CA -0.730 54.086 54.840 -0.041 0.000 0.803 208 L CB 2.097 44.092 42.059 -0.106 0.000 1.212 208 L HN 0.145 nan 8.230 nan 0.000 0.451 209 T N 0.481 115.056 114.554 0.036 0.000 2.886 209 T HA 0.438 4.789 4.350 0.001 0.000 0.292 209 T C -0.556 174.155 174.700 0.020 0.000 1.012 209 T CA -0.368 61.762 62.100 0.050 0.000 0.982 209 T CB 1.646 70.537 68.868 0.039 0.000 1.018 209 T HN 0.198 nan 8.240 nan 0.000 0.451 210 V N 4.895 124.814 119.914 0.008 0.000 2.843 210 V HA 0.237 4.357 4.120 0.001 0.000 0.305 210 V C 0.010 176.098 176.094 -0.009 0.000 1.065 210 V CA -0.496 61.801 62.300 -0.006 0.000 1.116 210 V CB 0.732 32.545 31.823 -0.016 0.000 0.968 210 V HN 0.608 nan 8.190 nan 0.000 0.487 211 L N 6.681 127.899 121.223 -0.009 0.000 2.289 211 L HA 0.527 4.868 4.340 0.001 0.000 0.285 211 L C -1.326 175.536 176.870 -0.013 0.000 1.049 211 L CA -1.755 53.078 54.840 -0.011 0.000 0.804 211 L CB 0.372 42.426 42.059 -0.008 0.000 1.195 211 L HN 0.557 nan 8.230 nan 0.000 0.428 217 N N 1.038 119.727 118.700 -0.017 0.000 2.492 217 N HA 0.406 5.147 4.740 0.001 0.000 0.289 217 N C -0.133 175.354 175.510 -0.039 0.000 1.133 217 N CA -0.684 52.345 53.050 -0.036 0.000 0.961 217 N CB 2.062 40.524 38.487 -0.042 0.000 1.186 217 N HN 0.188 nan 8.380 nan 0.000 0.493 218 D N 0.323 120.682 120.400 -0.068 0.000 2.137 218 D HA 0.064 4.704 4.640 0.001 0.000 0.202 218 D C 0.171 176.457 176.300 -0.025 0.000 0.970 218 D CA 0.974 54.937 54.000 -0.061 0.000 0.837 218 D CB 0.230 40.960 40.800 -0.116 0.000 0.981 218 D HN 0.512 nan 8.370 nan 0.000 0.475 219 A N -0.434 122.393 122.820 0.012 0.000 2.593 219 A HA 0.630 4.951 4.320 0.001 0.000 0.290 219 A C -1.581 176.086 177.584 0.139 0.000 1.126 219 A CA -0.563 51.508 52.037 0.056 0.000 0.695 219 A CB 2.145 21.166 19.000 0.036 0.000 1.290 219 A HN -0.043 nan 8.150 nan 0.000 0.414 220 V N 0.932 120.930 119.914 0.140 0.000 3.012 220 V HA 0.629 4.749 4.120 0.001 0.000 0.307 220 V C -1.388 174.805 176.094 0.164 0.000 1.166 220 V CA -0.247 62.151 62.300 0.162 0.000 0.974 220 V CB 2.078 33.938 31.823 0.061 0.000 1.040 220 V HN 1.282 nan 8.190 nan 0.000 0.428 221 D N 3.710 124.244 120.400 0.222 0.000 2.507 221 D HA 0.283 4.923 4.640 0.001 0.000 0.280 221 D C 0.712 177.052 176.300 0.068 0.000 1.219 221 D CA -0.253 53.824 54.000 0.129 0.000 1.085 221 D CB 0.301 41.197 40.800 0.161 0.000 1.134 221 D HN 0.339 nan 8.370 nan 0.000 0.583 222 N N -0.782 117.941 118.700 0.039 0.000 2.216 222 N HA -0.048 4.692 4.740 0.001 0.000 0.183 222 N C 1.539 177.061 175.510 0.020 0.000 1.017 222 N CA 1.376 54.437 53.050 0.018 0.000 0.861 222 N CB -0.540 37.947 38.487 0.001 0.000 0.986 222 N HN 0.594 nan 8.380 nan 0.000 0.428 223 A N -0.108 122.730 122.820 0.031 0.000 2.209 223 A HA 0.283 4.604 4.320 0.001 0.000 0.212 223 A C 1.627 179.221 177.584 0.017 0.000 1.158 223 A CA 1.316 53.367 52.037 0.024 0.000 0.742 223 A CB -0.399 18.621 19.000 0.032 0.000 0.790 223 A HN 0.375 nan 8.150 nan 0.000 0.472 224 G N -1.601 107.212 108.800 0.022 0.000 2.213 224 G HA2 -0.270 3.691 3.960 0.001 0.000 0.236 224 G HA3 -0.270 3.691 3.960 0.001 0.000 0.236 224 G C 0.308 175.201 174.900 -0.011 0.000 0.991 224 G CA 0.414 45.518 45.100 0.006 0.000 0.629 224 G HN 0.817 nan 8.290 nan 0.000 0.517 225 Q N 1.866 121.659 119.800 -0.011 0.000 2.330 225 Q HA 0.492 4.832 4.340 0.001 0.000 0.279 225 Q C 0.367 176.262 176.000 -0.175 0.000 1.024 225 Q CA 0.636 56.374 55.803 -0.109 0.000 0.900 225 Q CB 0.243 28.922 28.738 -0.097 0.000 1.221 225 Q HN 0.609 nan 8.270 nan 0.000 0.396 226 E N 2.781 122.773 120.200 -0.347 0.000 2.235 226 E HA 0.465 4.815 4.350 0.001 0.000 0.265 226 E C -1.077 175.170 176.600 -0.589 0.000 0.940 226 E CA -0.778 55.458 56.400 -0.274 0.000 0.819 226 E CB 1.344 30.968 29.700 -0.126 0.000 1.206 226 E HN 0.548 nan 8.360 nan 0.000 0.409 227 Y N -0.163 120.100 120.300 -0.061 0.000 2.534 227 Y HA 0.234 4.784 4.550 0.001 0.000 0.345 227 Y C -0.124 175.633 175.900 -0.238 0.000 1.031 227 Y CA -1.105 56.931 58.100 -0.106 0.000 1.022 227 Y CB 1.935 40.342 38.460 -0.089 0.000 1.292 227 Y HN 0.462 nan 8.280 nan 0.000 0.459 228 E N 1.752 121.761 120.200 -0.318 0.000 2.349 228 E HA 0.575 4.925 4.350 0.001 0.000 0.265 228 E C -1.724 174.543 176.600 -0.556 0.000 1.064 228 E CA -0.359 55.628 56.400 -0.689 0.000 0.886 228 E CB 1.018 29.668 29.700 -1.750 0.000 1.036 228 E HN 0.590 nan 8.360 nan 0.000 0.413 229 L N 3.118 124.046 121.223 -0.492 0.000 2.482 229 L HA 0.472 4.812 4.340 0.001 0.000 0.269 229 L C -1.505 175.170 176.870 -0.324 0.000 0.967 229 L CA -0.674 53.958 54.840 -0.347 0.000 0.851 229 L CB 1.017 42.968 42.059 -0.181 0.000 1.242 229 L HN 0.377 nan 8.230 nan 0.000 0.404 230 K N 2.616 122.801 120.400 -0.359 0.000 2.328 230 K HA 0.760 5.080 4.320 0.001 0.000 0.246 230 K C -0.835 175.836 176.600 0.118 0.000 0.955 230 K CA -0.612 55.609 56.287 -0.111 0.000 0.817 230 K CB 2.158 34.621 32.500 -0.061 0.000 1.208 230 K HN 0.625 nan 8.250 nan 0.000 0.432 231 S N 0.774 116.643 115.700 0.282 0.000 2.564 231 S HA 0.816 5.286 4.470 0.001 0.000 0.274 231 S C -0.408 174.297 174.600 0.175 0.000 1.124 231 S CA -0.914 57.408 58.200 0.203 0.000 0.869 231 S CB 1.117 64.288 63.200 -0.048 0.000 1.105 231 S HN 0.559 nan 8.310 nan 0.000 0.472 232 I N -0.656 119.879 120.570 -0.058 0.000 2.828 232 I HA 0.603 4.773 4.170 0.001 0.000 0.302 232 I C -1.148 174.963 176.117 -0.010 0.000 1.101 232 I CA -1.120 60.105 61.300 -0.124 0.000 1.031 232 I CB 2.230 39.969 38.000 -0.435 0.000 1.231 232 I HN 0.526 nan 8.210 nan 0.000 0.427 233 N N 3.488 122.253 118.700 0.108 0.000 2.437 233 N HA 0.204 4.944 4.740 0.001 0.000 0.243 233 N C 0.774 176.319 175.510 0.058 0.000 1.041 233 N CA -0.314 52.836 53.050 0.166 0.000 0.940 233 N CB 2.063 40.661 38.487 0.186 0.000 1.133 233 N HN 0.719 nan 8.380 nan 0.000 0.506 234 I N 2.574 123.170 120.570 0.044 0.000 2.399 234 I HA -0.271 3.899 4.170 0.001 0.000 0.254 234 I C 1.812 177.939 176.117 0.017 0.000 1.146 234 I CA 1.566 62.870 61.300 0.006 0.000 1.412 234 I CB -0.050 37.966 38.000 0.027 0.000 1.076 234 I HN 0.525 nan 8.210 nan 0.000 0.432 235 D N -0.753 119.672 120.400 0.042 0.000 2.317 235 D HA -0.142 4.498 4.640 0.001 0.000 0.211 235 D C 1.940 178.256 176.300 0.026 0.000 0.966 235 D CA 0.884 54.905 54.000 0.035 0.000 0.876 235 D CB -0.177 40.651 40.800 0.047 0.000 0.927 235 D HN 0.403 nan 8.370 nan 0.000 0.519 236 L N -0.178 121.061 121.223 0.027 0.000 2.445 236 L HA 0.149 4.489 4.340 0.001 0.000 0.207 236 L C 0.385 177.256 176.870 0.002 0.000 1.053 236 L CA 0.734 55.587 54.840 0.021 0.000 0.841 236 L CB 0.408 42.489 42.059 0.037 0.000 1.074 236 L HN -0.065 nan 8.230 nan 0.000 0.479 237 T N -1.077 113.465 114.554 -0.020 0.000 2.909 237 T HA 0.374 4.724 4.350 0.001 0.000 0.299 237 T C 0.104 174.741 174.700 -0.105 0.000 1.073 237 T CA -0.713 61.355 62.100 -0.053 0.000 0.999 237 T CB 2.666 71.496 68.868 -0.064 0.000 1.098 237 T HN -0.184 nan 8.240 nan 0.000 0.477 238 K N 0.434 120.773 120.400 -0.101 0.000 2.374 238 K HA 0.342 4.663 4.320 0.001 0.000 0.202 238 K C 0.667 177.179 176.600 -0.147 0.000 1.040 238 K CA -0.090 56.126 56.287 -0.118 0.000 1.085 238 K CB 1.170 33.639 32.500 -0.051 0.000 0.873 238 K HN 0.804 nan 8.250 nan 0.000 0.539 239 G N 0.766 109.475 108.800 -0.151 0.000 2.687 239 G HA2 0.538 4.498 3.960 0.001 0.000 0.301 239 G HA3 0.538 4.498 3.960 0.001 0.000 0.301 239 G C -1.046 173.807 174.900 -0.078 0.000 1.416 239 G CA -0.587 44.467 45.100 -0.077 0.000 1.005 239 G HN -0.119 nan 8.290 nan 0.000 0.509 240 F N 1.581 121.585 119.950 0.089 0.000 2.459 240 F HA 0.420 4.947 4.527 0.000 0.000 0.346 240 F C 1.457 177.323 175.800 0.110 0.000 1.128 240 F CA -0.120 57.971 58.000 0.152 0.000 1.268 240 F CB 1.318 40.521 39.000 0.338 0.000 1.161 240 F HN 0.474 nan 8.300 nan 0.000 0.583 241 S N -0.429 115.436 115.700 0.276 0.000 2.713 241 S HA 0.703 5.173 4.470 0.001 0.000 0.283 241 S C 0.327 175.017 174.600 0.151 0.000 1.161 241 S CA 0.007 58.283 58.200 0.125 0.000 0.999 241 S CB 1.746 64.948 63.200 0.004 0.000 1.039 241 S HN 0.740 nan 8.310 nan 0.000 0.548 242 T N -2.685 111.896 114.554 0.046 0.000 3.426 242 T HA 0.357 4.708 4.350 0.001 0.000 0.195 242 T C -0.239 174.572 174.700 0.185 0.000 0.963 242 T CA -0.124 62.069 62.100 0.156 0.000 1.154 242 T CB -0.341 68.567 68.868 0.065 0.000 1.377 242 T HN 0.761 nan 8.240 nan 0.000 0.342 243 H N -0.001 119.064 119.070 -0.008 0.000 2.947 243 H HA 0.411 4.967 4.556 0.001 0.000 0.354 243 H C -0.131 175.104 175.328 -0.155 0.000 1.085 243 H CA -0.327 55.719 56.048 -0.003 0.000 1.253 243 H CB 1.962 31.757 29.762 0.055 0.000 1.757 243 H HN 0.457 nan 8.280 nan 0.000 0.523 244 H N 2.132 121.117 119.070 -0.142 0.000 2.462 244 H HA -0.013 4.543 4.556 0.000 0.000 0.292 244 H C 0.040 175.129 175.328 -0.398 0.000 1.049 244 H CA 1.205 57.098 56.048 -0.259 0.000 1.334 244 H CB 0.370 29.924 29.762 -0.347 0.000 1.404 244 H HN 0.472 nan 8.280 nan 0.000 0.544 245 H N -0.634 118.710 119.070 0.457 0.000 2.348 245 H HA 0.215 4.772 4.556 0.001 0.000 0.232 245 H C -0.646 174.751 175.328 0.116 0.000 1.419 245 H CA -0.307 55.898 56.048 0.261 0.000 1.416 245 H CB 0.333 30.221 29.762 0.210 0.000 1.510 245 H HN 0.145 nan 8.280 nan 0.000 0.507 246 M N 3.125 122.795 119.600 0.116 0.000 2.162 246 M HA 0.153 4.634 4.480 0.001 0.000 0.356 246 M C -0.624 175.660 176.300 -0.026 0.000 1.303 246 M CA -0.290 54.983 55.300 -0.044 0.000 1.116 246 M CB 0.199 32.767 32.600 -0.054 0.000 1.632 246 M HN 0.669 nan 8.290 nan 0.000 0.469 247 N N 4.337 122.899 118.700 -0.230 0.000 2.265 247 N HA 0.562 5.302 4.740 0.001 0.000 0.300 247 N C -2.793 172.355 175.510 -0.602 0.000 1.148 247 N CA -1.889 50.885 53.050 -0.461 0.000 0.772 247 N CB 0.910 39.226 38.487 -0.286 0.000 1.434 247 N HN 0.183 nan 8.380 nan 0.000 0.481 248 P HA -0.222 nan 4.420 nan 0.000 0.219 248 P C 1.221 178.286 177.300 -0.390 0.000 1.145 248 P CA 0.860 63.598 63.100 -0.602 0.000 0.813 248 P CB 0.313 31.558 31.700 -0.757 0.000 0.771 249 V N -1.593 118.090 119.914 -0.386 0.000 2.649 249 V HA -0.125 3.995 4.120 0.001 0.000 0.248 249 V C 1.885 177.798 176.094 -0.302 0.000 1.054 249 V CA 1.201 63.334 62.300 -0.277 0.000 1.073 249 V CB -0.792 30.903 31.823 -0.212 0.000 0.699 249 V HN -0.031 nan 8.190 nan 0.000 0.463 250 I N 0.186 120.520 120.570 -0.395 0.000 2.202 250 I HA -0.195 3.975 4.170 0.001 0.000 0.242 250 I C 2.358 178.068 176.117 -0.678 0.000 1.091 250 I CA 2.139 63.106 61.300 -0.555 0.000 1.368 250 I CB -0.247 37.355 38.000 -0.664 0.000 1.058 250 I HN 0.270 nan 8.210 nan 0.000 0.410 251 I N 0.824 121.121 120.570 -0.455 0.000 2.208 251 I HA -0.315 3.855 4.170 0.001 0.000 0.245 251 I C 2.729 178.679 176.117 -0.279 0.000 1.097 251 I CA 1.439 62.572 61.300 -0.279 0.000 1.363 251 I CB -0.582 37.371 38.000 -0.078 0.000 1.051 251 I HN 0.192 nan 8.210 nan 0.000 0.413 252 A N 0.596 123.279 122.820 -0.229 0.000 1.969 252 A HA -0.153 4.167 4.320 0.001 0.000 0.218 252 A C 2.325 179.834 177.584 -0.125 0.000 1.169 252 A CA 1.274 53.215 52.037 -0.159 0.000 0.635 252 A CB -0.278 18.644 19.000 -0.129 0.000 0.810 252 A HN 0.264 nan 8.150 nan 0.000 0.445 253 K N -1.046 119.266 120.400 -0.148 0.000 2.062 253 K HA -0.088 4.233 4.320 0.001 0.000 0.205 253 K C 1.819 178.459 176.600 0.066 0.000 1.051 253 K CA 1.109 57.356 56.287 -0.066 0.000 0.941 253 K CB -0.541 31.901 32.500 -0.097 0.000 0.719 253 K HN 0.539 nan 8.250 nan 0.000 0.440 254 Y N 1.830 122.094 120.300 -0.060 0.000 2.114 254 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 254 Y C 2.322 178.202 175.900 -0.034 0.000 1.165 254 Y CA 0.945 59.078 58.100 0.055 0.000 1.148 254 Y CB -0.759 37.687 38.460 -0.024 0.000 0.972 254 Y HN 0.062 nan 8.280 nan 0.000 0.504 255 R N 0.104 120.490 120.500 -0.191 0.000 2.211 255 R HA -0.198 4.142 4.340 0.001 0.000 0.240 255 R C 1.805 178.156 176.300 0.084 0.000 1.144 255 R CA 1.337 57.393 56.100 -0.073 0.000 0.992 255 R CB -0.275 29.966 30.300 -0.099 0.000 0.869 255 R HN 0.566 nan 8.270 nan 0.000 0.462 256 Q N 0.200 120.045 119.800 0.074 0.000 2.425 256 Q HA 0.037 4.377 4.340 0.001 0.000 0.204 256 Q C 0.482 176.523 176.000 0.068 0.000 0.933 256 Q CA 0.509 56.347 55.803 0.058 0.000 0.939 256 Q CB 0.796 29.545 28.738 0.019 0.000 1.044 256 Q HN 0.169 nan 8.270 nan 0.000 0.513 257 V N -2.497 117.501 119.914 0.141 0.000 2.876 257 V HA 0.594 4.715 4.120 0.001 0.000 0.312 257 V C -2.971 173.280 176.094 0.262 0.000 1.085 257 V CA -3.104 59.252 62.300 0.094 0.000 0.945 257 V CB 1.854 33.674 31.823 -0.005 0.000 1.017 257 V HN -0.188 nan 8.190 nan 0.000 0.428 258 P HA 0.319 nan 4.420 nan 0.000 0.274 258 P C -1.398 176.235 177.300 0.555 0.000 1.231 258 P CA 0.094 63.419 63.100 0.376 0.000 0.790 258 P CB 0.337 32.239 31.700 0.336 0.000 0.951 259 W N 1.639 123.031 121.300 0.154 0.000 2.512 259 W HA 0.408 5.068 4.660 -0.000 0.000 0.335 259 W C -0.386 176.092 176.519 -0.069 0.000 1.088 259 W CA -0.254 57.063 57.345 -0.047 0.000 1.236 259 W CB 0.521 29.833 29.460 -0.246 0.000 1.307 259 W HN 0.092 nan 8.180 nan 0.000 0.567 260 I N 3.516 124.028 120.570 -0.097 0.000 2.378 260 I HA 0.335 4.505 4.170 0.001 0.000 0.291 260 I C -0.999 174.930 176.117 -0.313 0.000 0.992 260 I CA -1.517 59.726 61.300 -0.094 0.000 1.154 260 I CB 0.371 38.279 38.000 -0.152 0.000 1.315 260 I HN 0.153 nan 8.210 nan 0.000 0.448 261 F N 4.443 124.381 119.950 -0.021 0.000 2.449 261 F HA 0.667 5.195 4.527 0.001 0.000 0.342 261 F C 0.445 176.282 175.800 0.062 0.000 1.127 261 F CA -0.684 57.223 58.000 -0.156 0.000 0.975 261 F CB 1.913 40.625 39.000 -0.480 0.000 1.146 261 F HN 0.490 nan 8.300 nan 0.000 0.444 262 A N 5.065 128.022 122.820 0.230 0.000 2.318 262 A HA 0.820 5.140 4.320 0.001 0.000 0.324 262 A C -0.700 176.884 177.584 -0.001 0.000 1.170 262 A CA -0.582 51.485 52.037 0.050 0.000 0.810 262 A CB 0.481 19.371 19.000 -0.184 0.000 1.198 262 A HN 0.753 nan 8.150 nan 0.000 0.484 263 I N 3.046 123.637 120.570 0.036 0.000 2.330 263 I HA 0.277 4.447 4.170 0.001 0.000 0.289 263 I C -0.937 175.177 176.117 -0.006 0.000 1.001 263 I CA -0.276 61.040 61.300 0.026 0.000 1.193 263 I CB 0.798 38.915 38.000 0.196 0.000 1.345 263 I HN 0.661 nan 8.210 nan 0.000 0.461 264 Y N 4.816 125.209 120.300 0.156 0.000 2.376 264 Y HA 0.578 5.128 4.550 -0.001 0.000 0.325 264 Y C 0.412 176.385 175.900 0.121 0.000 1.199 264 Y CA -0.951 57.235 58.100 0.143 0.000 1.206 264 Y CB 1.464 40.012 38.460 0.147 0.000 1.229 264 Y HN 0.467 nan 8.280 nan 0.000 0.480 265 R N 1.643 122.328 120.500 0.307 0.000 2.625 265 R HA 0.517 4.857 4.340 0.001 0.000 0.286 265 R C -0.016 176.396 176.300 0.186 0.000 1.406 265 R CA 0.283 56.502 56.100 0.197 0.000 1.052 265 R CB 0.522 30.915 30.300 0.157 0.000 1.203 265 R HN 0.914 nan 8.270 nan 0.000 0.502 266 G N 3.628 112.524 108.800 0.160 0.000 2.527 266 G HA2 -0.370 3.590 3.960 0.001 0.000 0.268 266 G HA3 -0.370 3.590 3.960 0.001 0.000 0.268 266 G C 0.712 175.709 174.900 0.162 0.000 1.175 266 G CA 0.290 45.468 45.100 0.131 0.000 0.962 266 G HN 0.965 nan 8.290 nan 0.000 0.560 267 I N -0.271 120.403 120.570 0.173 0.000 3.578 267 I HA 0.662 4.833 4.170 0.001 0.000 0.295 267 I C 1.211 177.584 176.117 0.427 0.000 1.280 267 I CA 0.970 62.437 61.300 0.277 0.000 1.347 267 I CB -0.179 37.870 38.000 0.081 0.000 1.051 267 I HN 0.984 nan 8.210 nan 0.000 0.460 268 A N 1.613 124.632 122.820 0.332 0.000 2.320 268 A HA 0.619 4.939 4.320 0.001 0.000 0.334 268 A C -0.375 177.366 177.584 0.263 0.000 1.147 268 A CA -0.600 51.596 52.037 0.264 0.000 0.820 268 A CB 1.061 20.195 19.000 0.224 0.000 1.218 268 A HN 0.202 nan 8.150 nan 0.000 0.482 269 I N 1.343 122.041 120.570 0.213 0.000 2.471 269 I HA 0.126 4.296 4.170 0.001 0.000 0.286 269 I C 0.917 177.206 176.117 0.287 0.000 1.079 269 I CA 0.195 61.678 61.300 0.306 0.000 1.398 269 I CB 0.780 38.865 38.000 0.141 0.000 1.403 269 I HN 1.011 nan 8.210 nan 0.000 0.530 270 E N 6.160 126.529 120.200 0.282 0.000 2.201 270 E HA 0.340 4.690 4.350 0.001 0.000 0.193 270 E C -0.172 176.552 176.600 0.207 0.000 0.957 270 E CA 0.285 56.818 56.400 0.221 0.000 0.858 270 E CB 0.558 30.364 29.700 0.176 0.000 0.816 270 E HN 0.734 nan 8.360 nan 0.000 0.475 271 A N 0.450 123.406 122.820 0.227 0.000 2.589 271 A HA 0.589 4.909 4.320 0.001 0.000 0.296 271 A C -1.502 176.175 177.584 0.155 0.000 1.062 271 A CA -0.700 51.434 52.037 0.162 0.000 0.686 271 A CB 1.088 20.175 19.000 0.146 0.000 1.282 271 A HN 0.174 nan 8.150 nan 0.000 0.404 272 I N 1.367 121.947 120.570 0.016 0.000 2.466 272 I HA 0.484 4.654 4.170 0.001 0.000 0.289 272 I C -1.448 174.543 176.117 -0.210 0.000 1.026 272 I CA -0.390 60.921 61.300 0.018 0.000 1.078 272 I CB 1.736 39.759 38.000 0.038 0.000 1.249 272 I HN 0.663 nan 8.210 nan 0.000 0.429 273 Y N 4.736 125.124 120.300 0.147 0.000 2.485 273 Y HA 0.597 5.146 4.550 -0.002 0.000 0.345 273 Y C -0.047 175.975 175.900 0.204 0.000 0.998 273 Y CA -0.734 57.449 58.100 0.139 0.000 1.059 273 Y CB 2.034 40.553 38.460 0.097 0.000 1.234 273 Y HN 0.420 nan 8.280 nan 0.000 0.461 274 R N 2.709 123.398 120.500 0.314 0.000 2.637 274 R HA 0.711 5.052 4.340 0.001 0.000 0.291 274 R C -2.177 174.315 176.300 0.319 0.000 0.963 274 R CA -0.758 55.525 56.100 0.305 0.000 0.901 274 R CB 1.096 31.512 30.300 0.194 0.000 1.160 274 R HN 0.679 nan 8.270 nan 0.000 0.457 275 L N 2.888 124.345 121.223 0.389 0.000 2.362 275 L HA 0.401 4.742 4.340 0.001 0.000 0.271 275 L C -0.254 176.775 176.870 0.265 0.000 1.002 275 L CA -0.620 54.392 54.840 0.286 0.000 0.818 275 L CB 1.885 44.104 42.059 0.266 0.000 1.298 275 L HN 0.584 nan 8.230 nan 0.000 0.420 276 E N 2.824 123.131 120.200 0.178 0.000 2.314 276 E HA 0.308 4.659 4.350 0.001 0.000 0.262 276 E C -1.760 174.926 176.600 0.144 0.000 1.093 276 E CA -2.061 54.438 56.400 0.165 0.000 0.908 276 E CB 0.368 30.138 29.700 0.117 0.000 1.091 276 E HN 0.271 nan 8.360 nan 0.000 0.425 277 P HA -0.228 nan 4.420 nan 0.000 0.216 277 P C 1.210 178.585 177.300 0.125 0.000 1.150 277 P CA 1.897 65.118 63.100 0.202 0.000 0.843 277 P CB 0.145 31.968 31.700 0.205 0.000 0.787 278 K N -0.188 120.257 120.400 0.075 0.000 2.209 278 K HA -0.164 4.156 4.320 0.001 0.000 0.204 278 K C 0.935 177.519 176.600 -0.026 0.000 1.048 278 K CA 1.701 58.004 56.287 0.025 0.000 0.940 278 K CB -1.042 31.469 32.500 0.019 0.000 0.729 278 K HN 0.173 nan 8.250 nan 0.000 0.451 279 D N 0.932 121.319 120.400 -0.022 0.000 2.317 279 D HA -0.008 4.632 4.640 0.001 0.000 0.211 279 D C 1.862 178.140 176.300 -0.037 0.000 0.966 279 D CA 0.653 54.625 54.000 -0.047 0.000 0.876 279 D CB 0.135 40.937 40.800 0.002 0.000 0.927 279 D HN 0.263 nan 8.370 nan 0.000 0.519 280 L N 0.387 121.480 121.223 -0.216 0.000 2.590 280 L HA 0.054 4.394 4.340 0.001 0.000 0.227 280 L C 2.102 178.441 176.870 -0.884 0.000 1.099 280 L CA -0.016 54.456 54.840 -0.613 0.000 0.872 280 L CB 0.302 41.759 42.059 -1.004 0.000 1.088 280 L HN -0.273 nan 8.230 nan 0.000 0.479 281 E N 0.696 120.647 120.200 -0.416 0.000 2.113 281 E HA -0.335 4.015 4.350 0.001 0.000 0.210 281 E C 1.921 178.357 176.600 -0.273 0.000 1.040 281 E CA 1.955 58.241 56.400 -0.190 0.000 0.847 281 E CB -0.421 29.262 29.700 -0.029 0.000 0.755 281 E HN 0.467 nan 8.360 nan 0.000 0.459 282 F N -0.014 119.703 119.950 -0.388 0.000 2.087 282 F HA -0.339 4.188 4.527 0.001 0.000 0.299 282 F C 2.149 177.518 175.800 -0.717 0.000 1.100 282 F CA 1.799 59.510 58.000 -0.483 0.000 1.226 282 F CB -0.417 38.287 39.000 -0.493 0.000 0.983 282 F HN 0.068 nan 8.300 nan 0.000 0.479 283 Y N -0.946 118.696 120.300 -1.097 0.000 2.184 283 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 283 Y C 2.327 177.331 175.900 -1.494 0.000 1.129 283 Y CA 1.698 58.795 58.100 -1.670 0.000 1.144 283 Y CB -1.218 36.133 38.460 -1.848 0.000 0.995 283 Y HN 0.048 nan 8.280 nan 0.000 0.513 284 Y N 0.057 119.961 120.300 -0.660 0.000 2.081 284 Y HA -0.323 4.227 4.550 0.001 0.000 0.280 284 Y C 2.464 178.246 175.900 -0.196 0.000 1.163 284 Y CA 1.102 59.063 58.100 -0.232 0.000 1.135 284 Y CB -1.243 37.180 38.460 -0.062 0.000 0.970 284 Y HN 0.187 nan 8.280 nan 0.000 0.498 285 D N 0.223 120.556 120.400 -0.112 0.000 2.104 285 D HA -0.203 4.437 4.640 0.001 0.000 0.194 285 D C 2.200 178.409 176.300 -0.153 0.000 0.994 285 D CA 1.551 55.487 54.000 -0.106 0.000 0.830 285 D CB -0.090 40.625 40.800 -0.141 0.000 0.959 285 D HN 0.369 nan 8.370 nan 0.000 0.452 286 K N -0.458 119.705 120.400 -0.395 0.000 2.147 286 K HA -0.138 4.183 4.320 0.001 0.000 0.205 286 K C 2.210 178.794 176.600 -0.027 0.000 1.049 286 K CA 0.942 57.026 56.287 -0.338 0.000 0.936 286 K CB -0.077 31.983 32.500 -0.734 0.000 0.722 286 K HN 0.182 nan 8.250 nan 0.000 0.446 287 W N 1.349 122.647 121.300 -0.005 0.000 2.480 287 W HA 0.009 4.669 4.660 -0.000 0.000 0.299 287 W C 1.967 178.550 176.519 0.107 0.000 1.187 287 W CA 0.430 57.820 57.345 0.075 0.000 1.347 287 W CB -0.957 28.574 29.460 0.118 0.000 1.121 287 W HN 0.289 nan 8.180 nan 0.000 0.533 288 E N 0.699 121.078 120.200 0.298 0.000 2.118 288 E HA -0.249 4.102 4.350 0.001 0.000 0.195 288 E C 2.114 178.904 176.600 0.317 0.000 0.992 288 E CA 1.600 58.120 56.400 0.200 0.000 0.804 288 E CB 0.110 29.893 29.700 0.138 0.000 0.741 288 E HN 0.057 nan 8.360 nan 0.000 0.458 289 R N 0.486 121.144 120.500 0.265 0.000 2.062 289 R HA -0.007 4.333 4.340 0.001 0.000 0.226 289 R C 2.431 178.911 176.300 0.300 0.000 1.125 289 R CA 1.077 57.348 56.100 0.284 0.000 0.966 289 R CB -0.214 30.172 30.300 0.144 0.000 0.861 289 R HN -0.050 nan 8.270 nan 0.000 0.433 290 K N -0.224 120.323 120.400 0.244 0.000 2.113 290 K HA -0.224 4.097 4.320 0.001 0.000 0.208 290 K C 1.800 178.526 176.600 0.209 0.000 1.047 290 K CA 1.525 57.936 56.287 0.208 0.000 0.928 290 K CB -0.342 32.289 32.500 0.219 0.000 0.716 290 K HN 0.243 nan 8.250 nan 0.000 0.446 291 W N 0.733 122.049 121.300 0.026 0.000 2.332 291 W HA -0.285 4.375 4.660 0.000 0.000 0.321 291 W C 1.922 178.346 176.519 -0.158 0.000 1.219 291 W CA 2.171 59.447 57.345 -0.114 0.000 1.277 291 W CB -0.719 28.595 29.460 -0.243 0.000 1.161 291 W HN 0.097 nan 8.180 nan 0.000 0.476 292 Y N 0.345 120.826 120.300 0.300 0.000 2.097 292 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 292 Y C 2.894 178.840 175.900 0.077 0.000 1.152 292 Y CA 2.095 60.291 58.100 0.160 0.000 1.136 292 Y CB -1.359 37.229 38.460 0.214 0.000 0.975 292 Y HN -0.165 nan 8.280 nan 0.000 0.498 293 S N 0.094 115.931 115.700 0.228 0.000 2.392 293 S HA -0.254 4.216 4.470 0.001 0.000 0.225 293 S C 1.635 176.271 174.600 0.061 0.000 1.041 293 S CA 1.741 60.019 58.200 0.130 0.000 1.100 293 S CB -0.691 62.577 63.200 0.112 0.000 1.029 293 S HN 0.452 nan 8.310 nan 0.000 0.424 294 D N 0.681 121.093 120.400 0.020 0.000 2.322 294 D HA 0.010 4.651 4.640 0.001 0.000 0.210 294 D C 1.094 177.352 176.300 -0.070 0.000 0.983 294 D CA 1.317 55.299 54.000 -0.030 0.000 0.902 294 D CB -0.475 40.292 40.800 -0.056 0.000 0.905 294 D HN 0.606 nan 8.370 nan 0.000 0.483 295 G N -0.139 108.611 108.800 -0.083 0.000 2.953 295 G HA2 -0.210 3.750 3.960 0.001 0.000 0.203 295 G HA3 -0.210 3.750 3.960 0.001 0.000 0.203 295 G C -0.147 174.641 174.900 -0.186 0.000 1.094 295 G CA -0.160 44.897 45.100 -0.072 0.000 1.016 295 G HN 0.298 nan 8.290 nan 0.000 0.535 296 H N -1.603 117.092 119.070 -0.625 0.000 2.861 296 H HA -0.197 4.359 4.556 0.001 0.000 0.289 296 H C 1.081 175.600 175.328 -1.348 0.000 1.176 296 H CA 2.057 57.345 56.048 -1.267 0.000 1.146 296 H CB -0.901 28.481 29.762 -0.633 0.000 1.330 296 H HN 1.134 nan 8.280 nan 0.000 0.379 297 K N 0.002 119.799 120.400 -1.006 0.000 2.206 297 K HA 0.427 4.748 4.320 0.001 0.000 0.264 297 K C -0.679 175.636 176.600 -0.476 0.000 0.967 297 K CA -1.017 54.924 56.287 -0.576 0.000 0.844 297 K CB 1.666 34.010 32.500 -0.261 0.000 1.099 297 K HN -0.120 nan 8.250 nan 0.000 0.441 298 D N 2.835 123.199 120.400 -0.059 0.000 2.506 298 D HA 0.018 4.658 4.640 0.001 0.000 0.234 298 D C 0.047 176.432 176.300 0.142 0.000 1.143 298 D CA 0.301 54.450 54.000 0.249 0.000 0.871 298 D CB 0.487 41.462 40.800 0.293 0.000 1.190 298 D HN 0.472 nan 8.370 nan 0.000 0.459 299 I N 2.063 122.732 120.570 0.164 0.000 2.342 299 I HA 0.050 4.220 4.170 0.001 0.000 0.291 299 I C 0.725 176.820 176.117 -0.037 0.000 1.010 299 I CA -0.644 60.677 61.300 0.035 0.000 1.308 299 I CB 0.722 38.708 38.000 -0.024 0.000 1.400 299 I HN 0.127 nan 8.210 nan 0.000 0.488 300 N N 7.603 126.266 118.700 -0.062 0.000 2.605 300 N HA 0.001 4.741 4.740 0.001 0.000 0.258 300 N C 0.176 175.565 175.510 -0.202 0.000 1.156 300 N CA 0.348 53.334 53.050 -0.108 0.000 1.008 300 N CB -0.266 38.197 38.487 -0.040 0.000 1.354 300 N HN 0.654 nan 8.380 nan 0.000 0.509 301 N N 1.777 120.293 118.700 -0.307 0.000 2.671 301 N HA -0.129 4.611 4.740 0.001 0.000 0.261 301 N C -2.372 172.950 175.510 -0.313 0.000 1.053 301 N CA -0.297 52.510 53.050 -0.404 0.000 0.732 301 N CB 0.003 38.058 38.487 -0.719 0.000 0.887 301 N HN 0.420 nan 8.380 nan 0.000 0.546 302 P HA 0.088 nan 4.420 nan 0.000 0.271 302 P C -0.509 176.654 177.300 -0.229 0.000 1.218 302 P CA 0.271 63.159 63.100 -0.354 0.000 0.780 302 P CB 0.728 31.967 31.700 -0.769 0.000 0.901 303 K N 2.350 122.727 120.400 -0.038 0.000 2.098 303 K HA 0.495 4.816 4.320 0.001 0.000 0.258 303 K C 0.209 176.819 176.600 0.016 0.000 0.973 303 K CA -0.833 55.467 56.287 0.021 0.000 0.898 303 K CB 1.038 33.557 32.500 0.031 0.000 1.057 303 K HN 0.468 nan 8.250 nan 0.000 0.447 304 I N 4.005 124.595 120.570 0.033 0.000 2.307 304 I HA 0.188 4.359 4.170 0.001 0.000 0.289 304 I C -2.168 173.990 176.117 0.069 0.000 1.021 304 I CA -2.319 58.889 61.300 -0.153 0.000 1.224 304 I CB 1.386 39.333 38.000 -0.089 0.000 1.376 304 I HN 0.141 nan 8.210 nan 0.000 0.470 305 P HA -0.050 nan 4.420 nan 0.000 0.267 305 P C 0.906 178.296 177.300 0.151 0.000 1.200 305 P CA 0.016 63.179 63.100 0.106 0.000 0.772 305 P CB 1.053 32.840 31.700 0.145 0.000 0.855 306 V N 3.762 123.728 119.914 0.086 0.000 2.490 306 V HA -0.269 3.851 4.120 0.001 0.000 0.250 306 V C 1.853 177.951 176.094 0.007 0.000 1.061 306 V CA 1.978 64.337 62.300 0.099 0.000 1.064 306 V CB -0.734 31.062 31.823 -0.046 0.000 0.670 306 V HN 0.518 nan 8.190 nan 0.000 0.461 307 K N -1.249 119.155 120.400 0.006 0.000 2.097 307 K HA -0.179 4.141 4.320 0.001 0.000 0.205 307 K C 2.042 178.610 176.600 -0.053 0.000 1.050 307 K CA 1.923 58.184 56.287 -0.042 0.000 0.938 307 K CB -0.399 32.091 32.500 -0.017 0.000 0.718 307 K HN 0.663 nan 8.250 nan 0.000 0.442 308 Y N 1.295 121.563 120.300 -0.054 0.000 2.097 308 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 308 Y C 2.022 177.849 175.900 -0.122 0.000 1.152 308 Y CA 1.430 59.533 58.100 0.004 0.000 1.136 308 Y CB -0.263 38.282 38.460 0.141 0.000 0.975 308 Y HN -0.242 nan 8.280 nan 0.000 0.498 309 V N 0.739 120.607 119.914 -0.077 0.000 2.324 309 V HA -0.421 3.699 4.120 0.001 0.000 0.250 309 V C 2.271 178.031 176.094 -0.557 0.000 1.060 309 V CA 2.494 64.542 62.300 -0.421 0.000 1.042 309 V CB -0.718 30.686 31.823 -0.697 0.000 0.650 309 V HN 0.518 nan 8.190 nan 0.000 0.450 310 M N -0.584 118.671 119.600 -0.575 0.000 2.200 310 M HA -0.126 4.354 4.480 0.001 0.000 0.265 310 M C 2.255 178.321 176.300 -0.391 0.000 1.066 310 M CA 1.789 56.698 55.300 -0.651 0.000 1.127 310 M CB -0.441 31.907 32.600 -0.422 0.000 1.379 310 M HN 0.303 nan 8.290 nan 0.000 0.420 311 E N 0.562 120.506 120.200 -0.428 0.000 2.051 311 E HA -0.179 4.171 4.350 0.001 0.000 0.192 311 E C 1.255 177.460 176.600 -0.658 0.000 0.991 311 E CA 1.785 57.843 56.400 -0.570 0.000 0.799 311 E CB -0.040 29.179 29.700 -0.803 0.000 0.748 311 E HN 0.625 nan 8.360 nan 0.000 0.449 312 H N -1.378 117.466 119.070 -0.377 0.000 2.586 312 H HA 0.400 4.957 4.556 0.002 0.000 0.273 312 H C 0.564 175.794 175.328 -0.162 0.000 0.997 312 H CA 0.125 55.986 56.048 -0.311 0.000 1.177 312 H CB 0.906 30.376 29.762 -0.487 0.000 1.471 312 H HN 0.135 nan 8.280 nan 0.000 0.538 313 G N 0.108 108.879 108.800 -0.048 0.000 2.502 313 G HA2 0.321 4.281 3.960 0.001 0.000 0.305 313 G HA3 0.321 4.281 3.960 0.001 0.000 0.305 313 G C -0.346 174.657 174.900 0.173 0.000 1.190 313 G CA -0.479 44.676 45.100 0.092 0.000 0.933 313 G HN 0.204 nan 8.290 nan 0.000 0.503 314 T N -1.333 113.341 114.554 0.198 0.000 2.767 314 T HA 0.423 4.774 4.350 0.001 0.000 0.284 314 T C 0.019 174.800 174.700 0.135 0.000 0.973 314 T CA -0.710 61.480 62.100 0.150 0.000 0.996 314 T CB 0.915 69.836 68.868 0.089 0.000 0.927 314 T HN 0.501 nan 8.240 nan 0.000 0.456 315 K N 4.729 125.146 120.400 0.028 0.000 2.339 315 K HA 0.330 4.650 4.320 0.001 0.000 0.286 315 K C 0.579 177.073 176.600 -0.176 0.000 1.050 315 K CA -0.364 55.737 56.287 -0.310 0.000 0.956 315 K CB 0.373 32.673 32.500 -0.333 0.000 0.990 315 K HN 0.739 nan 8.250 nan 0.000 0.475 316 I N 3.629 124.093 120.570 -0.176 0.000 3.526 316 I HA 0.071 4.242 4.170 0.001 0.000 0.294 316 I C -0.317 175.812 176.117 0.020 0.000 1.229 316 I CA -0.194 61.076 61.300 -0.051 0.000 1.408 316 I CB 0.378 38.364 38.000 -0.024 0.000 1.127 316 I HN 0.591 nan 8.210 nan 0.000 0.439 317 Y N 0.275 120.461 120.300 -0.190 0.000 2.521 317 Y HA 0.610 5.162 4.550 0.003 0.000 0.332 317 Y C -0.445 175.354 175.900 -0.169 0.000 1.121 317 Y CA -0.588 57.429 58.100 -0.139 0.000 1.037 317 Y CB 1.689 40.090 38.460 -0.098 0.000 1.330 317 Y HN -0.070 nan 8.280 nan 0.000 0.452 318 G N 0.000 108.396 108.800 -0.674 0.000 5.446 318 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 318 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 318 G CA 0.000 44.834 45.100 -0.443 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925