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 3bm2_1_A DATA FIRST_RESID 2 DATA SEQUENCE DALELLINRR SASRLAEPAP TGEQLQNILR AGXRAXXXXX XQPWHFFVIE DATA SEQUENCE GEGRERFSAV LEQGAIAAGS DDKAIDKARN APFRAPLIIT VVAKCXXXXX DATA SEQUENCE XXXXEQEXSA GCAVXAXQXA AVAQGFGGIW RSGALTESPV VREAFGCREQ DATA SEQUENCE DKIVGFLYLG TPQLXXXXSI NVPDPTPFVT YFH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.001 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.801 40.800 0.001 0.000 0.688 3 A N 2.645 125.465 122.820 0.001 0.000 1.940 3 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 3 A C 1.893 179.478 177.584 0.001 0.000 1.176 3 A CA 1.148 53.186 52.037 0.001 0.000 0.631 3 A CB -0.362 18.639 19.000 0.001 0.000 0.814 3 A HN 0.552 nan 8.150 nan 0.000 0.446 4 L N -0.111 121.114 121.223 0.002 0.000 2.027 4 L HA -0.139 4.200 4.340 -0.000 0.000 0.206 4 L C 2.501 179.373 176.870 0.004 0.000 1.074 4 L CA 2.289 57.131 54.840 0.004 0.000 0.745 4 L CB -0.627 41.435 42.059 0.005 0.000 0.898 4 L HN 0.548 nan 8.230 nan 0.000 0.433 5 E N -0.341 119.861 120.200 0.004 0.000 2.153 5 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 5 E C 2.298 178.900 176.600 0.004 0.000 0.988 5 E CA 1.151 57.554 56.400 0.004 0.000 0.811 5 E CB -0.200 29.502 29.700 0.004 0.000 0.746 5 E HN 0.530 nan 8.360 nan 0.000 0.466 6 L N 0.095 121.320 121.223 0.003 0.000 2.056 6 L HA -0.205 4.134 4.340 -0.000 0.000 0.207 6 L C 2.344 179.216 176.870 0.002 0.000 1.078 6 L CA 0.745 55.587 54.840 0.003 0.000 0.749 6 L CB -0.075 41.986 42.059 0.003 0.000 0.901 6 L HN 0.178 nan 8.230 nan 0.000 0.433 7 L N -0.676 120.547 121.223 0.000 0.000 2.068 7 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 7 L C 2.108 178.976 176.870 -0.002 0.000 1.076 7 L CA 1.631 56.469 54.840 -0.003 0.000 0.753 7 L CB -0.541 41.516 42.059 -0.005 0.000 0.910 7 L HN 0.134 nan 8.230 nan 0.000 0.439 8 I N -0.743 119.828 120.570 0.002 0.000 2.201 8 I HA -0.158 4.011 4.170 -0.000 0.000 0.233 8 I C 0.973 177.094 176.117 0.006 0.000 1.067 8 I CA 0.703 62.005 61.300 0.004 0.000 1.354 8 I CB -0.230 37.775 38.000 0.008 0.000 1.108 8 I HN 0.212 nan 8.210 nan 0.000 0.411 9 N N 1.659 120.363 118.700 0.007 0.000 3.178 9 N HA -0.002 4.738 4.740 -0.000 0.000 0.300 9 N C 1.211 176.725 175.510 0.008 0.000 1.242 9 N CA -0.112 52.943 53.050 0.008 0.000 1.192 9 N CB 0.037 38.529 38.487 0.009 0.000 1.463 9 N HN 0.207 nan 8.380 nan 0.000 0.539 10 R N 0.771 121.275 120.500 0.007 0.000 2.062 10 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 10 R C 0.150 176.457 176.300 0.012 0.000 1.136 10 R CA 0.090 56.196 56.100 0.009 0.000 0.948 10 R CB -0.235 30.070 30.300 0.008 0.000 0.845 10 R HN 0.104 nan 8.270 nan 0.000 0.430 11 R N 2.202 122.710 120.500 0.012 0.000 3.076 11 R HA -0.107 4.233 4.340 -0.000 0.000 0.261 11 R C -0.915 175.395 176.300 0.018 0.000 0.930 11 R CA 0.914 57.022 56.100 0.014 0.000 0.649 11 R CB -1.984 28.323 30.300 0.012 0.000 1.350 11 R HN 0.776 nan 8.270 nan 0.000 0.453 12 S N 0.109 115.821 115.700 0.020 0.000 3.129 12 S HA 0.056 4.526 4.470 -0.000 0.000 0.371 12 S C 0.829 175.447 174.600 0.029 0.000 1.196 12 S CA 0.373 58.589 58.200 0.027 0.000 0.989 12 S CB 0.752 63.968 63.200 0.028 0.000 0.695 12 S HN 0.748 nan 8.310 nan 0.000 0.499 13 A N 3.449 126.292 122.820 0.038 0.000 2.477 13 A HA 0.480 4.800 4.320 -0.000 0.000 0.246 13 A C 0.616 178.222 177.584 0.037 0.000 1.078 13 A CA -0.126 51.934 52.037 0.040 0.000 0.770 13 A CB 0.219 19.252 19.000 0.054 0.000 1.011 13 A HN 1.187 nan 8.150 nan 0.000 0.494 14 S N 2.842 118.560 115.700 0.030 0.000 2.498 14 S HA 0.581 5.051 4.470 -0.000 0.000 0.324 14 S C -0.349 174.267 174.600 0.027 0.000 1.071 14 S CA -0.563 57.651 58.200 0.023 0.000 1.113 14 S CB -0.293 62.916 63.200 0.016 0.000 0.976 14 S HN 0.846 nan 8.310 nan 0.000 0.462 15 R N 1.633 122.149 120.500 0.026 0.000 1.046 15 R HA -0.110 4.230 4.340 -0.000 0.000 0.427 15 R C -1.512 174.821 176.300 0.055 0.000 1.360 15 R CA 0.271 56.391 56.100 0.032 0.000 1.198 15 R CB -1.068 29.248 30.300 0.027 0.000 3.457 15 R HN 0.633 nan 8.270 nan 0.000 0.507 16 L N 1.381 122.648 121.223 0.074 0.000 2.354 16 L HA 0.940 5.279 4.340 -0.000 0.000 0.269 16 L C 0.212 177.144 176.870 0.102 0.000 1.005 16 L CA -0.720 54.181 54.840 0.101 0.000 0.819 16 L CB 2.111 44.249 42.059 0.133 0.000 1.311 16 L HN 0.888 nan 8.230 nan 0.000 0.423 17 A N 1.213 124.096 122.820 0.104 0.000 2.524 17 A HA 0.671 4.991 4.320 -0.000 0.000 0.289 17 A C -1.195 176.455 177.584 0.109 0.000 1.248 17 A CA -0.544 51.550 52.037 0.096 0.000 0.712 17 A CB 1.433 20.477 19.000 0.073 0.000 1.312 17 A HN 0.595 nan 8.150 nan 0.000 0.441 18 E N 1.112 121.369 120.200 0.094 0.000 2.398 18 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 18 E C -2.064 174.597 176.600 0.101 0.000 1.046 18 E CA -0.808 55.651 56.400 0.098 0.000 0.908 18 E CB 0.477 30.223 29.700 0.075 0.000 0.963 18 E HN 0.443 nan 8.360 nan 0.000 0.431 19 P HA 0.316 nan 4.420 nan 0.000 0.281 19 P C -1.402 176.049 177.300 0.252 0.000 1.264 19 P CA -0.597 62.603 63.100 0.165 0.000 0.824 19 P CB 1.459 33.259 31.700 0.167 0.000 1.092 20 A N 1.730 124.638 122.820 0.146 0.000 2.269 20 A HA 0.735 5.054 4.320 -0.000 0.000 0.327 20 A C -2.486 174.975 177.584 -0.206 0.000 1.112 20 A CA -1.969 50.066 52.037 -0.003 0.000 0.865 20 A CB -0.405 18.568 19.000 -0.046 0.000 1.227 20 A HN 0.368 nan 8.150 nan 0.000 0.498 21 P HA 0.348 nan 4.420 nan 0.000 0.275 21 P C -0.334 176.789 177.300 -0.296 0.000 1.227 21 P CA 0.229 62.825 63.100 -0.839 0.000 0.781 21 P CB 1.047 32.129 31.700 -1.030 0.000 0.906 22 T N -1.264 113.207 114.554 -0.138 0.000 2.865 22 T HA 0.677 5.027 4.350 -0.000 0.000 0.294 22 T C 0.636 175.309 174.700 -0.045 0.000 1.119 22 T CA -0.110 61.948 62.100 -0.071 0.000 1.007 22 T CB 1.444 70.301 68.868 -0.019 0.000 1.225 22 T HN 0.623 nan 8.240 nan 0.000 0.515 23 G N 1.509 110.288 108.800 -0.036 0.000 2.660 23 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.321 23 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.321 23 G C 0.836 175.717 174.900 -0.032 0.000 1.246 23 G CA 0.835 45.921 45.100 -0.024 0.000 1.000 23 G HN 0.831 nan 8.290 nan 0.000 0.550 24 E N 0.719 120.910 120.200 -0.016 0.000 2.152 24 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 24 E C 2.760 179.347 176.600 -0.022 0.000 0.983 24 E CA 1.519 57.909 56.400 -0.016 0.000 0.818 24 E CB -0.419 29.280 29.700 -0.001 0.000 0.758 24 E HN 0.755 nan 8.360 nan 0.000 0.467 25 Q N 0.312 120.108 119.800 -0.008 0.000 2.096 25 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 25 Q C 2.223 178.172 176.000 -0.085 0.000 0.982 25 Q CA 1.280 57.084 55.803 0.001 0.000 0.850 25 Q CB -0.238 28.538 28.738 0.063 0.000 0.901 25 Q HN 0.151 nan 8.270 nan 0.000 0.422 26 L N 0.591 121.735 121.223 -0.131 0.000 2.056 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 26 L C 2.069 178.843 176.870 -0.160 0.000 1.078 26 L CA 1.777 56.511 54.840 -0.176 0.000 0.749 26 L CB -0.492 41.467 42.059 -0.167 0.000 0.901 26 L HN 0.130 nan 8.230 nan 0.000 0.433 27 Q N 0.028 119.760 119.800 -0.113 0.000 2.124 27 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 27 Q C 2.052 177.993 176.000 -0.098 0.000 0.977 27 Q CA 1.490 57.232 55.803 -0.101 0.000 0.850 27 Q CB -0.621 28.082 28.738 -0.058 0.000 0.901 27 Q HN 0.637 nan 8.270 nan 0.000 0.429 28 N N 0.654 119.310 118.700 -0.073 0.000 2.120 28 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 28 N C 2.031 177.492 175.510 -0.081 0.000 1.024 28 N CA 0.966 53.984 53.050 -0.053 0.000 0.852 28 N CB -0.323 38.152 38.487 -0.020 0.000 1.003 28 N HN 0.289 nan 8.380 nan 0.000 0.424 29 I N 0.563 121.064 120.570 -0.115 0.000 2.179 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 29 I C 1.762 177.744 176.117 -0.225 0.000 1.088 29 I CA 0.771 61.982 61.300 -0.147 0.000 1.357 29 I CB -0.200 37.699 38.000 -0.169 0.000 1.051 29 I HN 0.013 nan 8.210 nan 0.000 0.409 30 L N 0.393 121.421 121.223 -0.326 0.000 2.046 30 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 30 L C 2.556 179.277 176.870 -0.248 0.000 1.077 30 L CA 1.671 56.187 54.840 -0.539 0.000 0.747 30 L CB -1.054 40.618 42.059 -0.645 0.000 0.896 30 L HN 0.132 nan 8.230 nan 0.000 0.432 31 R N -0.789 119.635 120.500 -0.127 0.000 2.120 31 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 31 R C 2.220 178.515 176.300 -0.009 0.000 1.123 31 R CA 1.197 57.280 56.100 -0.028 0.000 0.975 31 R CB -0.195 30.091 30.300 -0.024 0.000 0.866 31 R HN 0.379 nan 8.270 nan 0.000 0.446 32 A N 0.220 123.012 122.820 -0.046 0.000 1.930 32 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 32 A C 1.351 178.920 177.584 -0.025 0.000 1.175 32 A CA 1.235 53.252 52.037 -0.033 0.000 0.627 32 A CB -0.776 18.192 19.000 -0.052 0.000 0.815 32 A HN 0.469 nan 8.150 nan 0.000 0.443 44 P HA 0.312 nan 4.420 nan 0.000 0.271 44 P C -0.735 176.403 177.300 -0.270 0.000 1.233 44 P CA -0.260 62.685 63.100 -0.258 0.000 0.764 44 P CB 0.329 31.941 31.700 -0.146 0.000 0.825 45 W N 2.189 123.380 121.300 -0.182 0.000 2.237 45 W HA 0.198 4.858 4.660 -0.001 0.000 0.335 45 W C 0.532 176.810 176.519 -0.402 0.000 1.230 45 W CA 0.050 57.185 57.345 -0.349 0.000 1.253 45 W CB 0.558 29.668 29.460 -0.583 0.000 1.129 45 W HN 0.525 nan 8.180 nan 0.000 0.590 46 H N 2.209 121.130 119.070 -0.247 0.000 2.539 46 H HA 0.326 4.882 4.556 -0.001 0.000 0.332 46 H C -1.296 173.827 175.328 -0.342 0.000 1.031 46 H CA -0.654 55.239 56.048 -0.259 0.000 1.206 46 H CB 0.652 30.355 29.762 -0.099 0.000 1.446 46 H HN 0.080 nan 8.280 nan 0.000 0.496 47 F N 4.833 124.837 119.950 0.090 0.000 2.421 47 F HA 0.316 4.843 4.527 -0.001 0.000 0.337 47 F C -0.666 174.959 175.800 -0.292 0.000 1.105 47 F CA -0.587 57.375 58.000 -0.065 0.000 1.049 47 F CB 0.865 39.855 39.000 -0.017 0.000 1.139 47 F HN 0.419 nan 8.300 nan 0.000 0.479 48 F N 2.075 122.051 119.950 0.044 0.000 2.467 48 F HA 0.545 5.072 4.527 -0.001 0.000 0.336 48 F C -0.385 175.417 175.800 0.005 0.000 1.123 48 F CA -1.064 56.944 58.000 0.013 0.000 0.964 48 F CB 1.607 40.630 39.000 0.039 0.000 1.136 48 F HN 0.011 nan 8.300 nan 0.000 0.447 49 V N 5.696 125.692 119.914 0.137 0.000 2.383 49 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 49 V C 0.052 176.163 176.094 0.027 0.000 1.036 49 V CA -0.491 61.832 62.300 0.039 0.000 0.889 49 V CB 1.036 32.861 31.823 0.004 0.000 0.985 49 V HN 0.506 nan 8.190 nan 0.000 0.459 50 I N 6.156 126.696 120.570 -0.050 0.000 2.410 50 I HA 0.624 4.793 4.170 -0.000 0.000 0.286 50 I C -0.057 176.016 176.117 -0.073 0.000 1.009 50 I CA -0.215 61.033 61.300 -0.086 0.000 1.111 50 I CB 1.409 39.260 38.000 -0.248 0.000 1.262 50 I HN 0.830 nan 8.210 nan 0.000 0.443 51 E N 4.300 124.485 120.200 -0.025 0.000 2.447 51 E HA 0.577 4.927 4.350 -0.000 0.000 0.279 51 E C 0.261 176.878 176.600 0.028 0.000 1.053 51 E CA -0.668 55.730 56.400 -0.004 0.000 0.840 51 E CB 1.194 30.887 29.700 -0.011 0.000 1.409 51 E HN 0.597 nan 8.360 nan 0.000 0.461 52 G N 1.589 110.418 108.800 0.048 0.000 2.698 52 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.337 52 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.337 52 G C 0.831 175.779 174.900 0.081 0.000 1.286 52 G CA 1.067 46.205 45.100 0.064 0.000 1.000 52 G HN 0.745 nan 8.290 nan 0.000 0.547 53 E N 0.667 120.905 120.200 0.064 0.000 2.118 53 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 53 E C 2.786 179.425 176.600 0.066 0.000 0.992 53 E CA 1.077 57.517 56.400 0.067 0.000 0.804 53 E CB -0.724 29.004 29.700 0.046 0.000 0.741 53 E HN 0.632 nan 8.360 nan 0.000 0.458 54 G N 0.958 109.786 108.800 0.047 0.000 2.485 54 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 54 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 54 G C 1.455 176.389 174.900 0.057 0.000 1.115 54 G CA 0.594 45.716 45.100 0.037 0.000 0.751 54 G HN 0.172 nan 8.290 nan 0.000 0.567 55 R N 0.284 120.819 120.500 0.058 0.000 2.115 55 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 55 R C 2.442 178.736 176.300 -0.010 0.000 1.111 55 R CA 1.291 57.406 56.100 0.026 0.000 0.976 55 R CB -0.223 30.064 30.300 -0.021 0.000 0.870 55 R HN 0.497 nan 8.270 nan 0.000 0.445 56 E N 0.355 120.621 120.200 0.111 0.000 2.106 56 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 56 E C 2.084 178.725 176.600 0.069 0.000 0.984 56 E CA 0.663 57.161 56.400 0.163 0.000 0.806 56 E CB -0.067 29.739 29.700 0.176 0.000 0.750 56 E HN 0.227 nan 8.360 nan 0.000 0.458 57 R N 0.346 120.878 120.500 0.053 0.000 2.075 57 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 57 R C 2.214 178.530 176.300 0.026 0.000 1.126 57 R CA 1.004 57.117 56.100 0.022 0.000 0.963 57 R CB -0.245 30.058 30.300 0.006 0.000 0.858 57 R HN 0.148 nan 8.270 nan 0.000 0.435 58 F N 1.231 121.096 119.950 -0.141 0.000 2.171 58 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 58 F C 2.445 178.134 175.800 -0.184 0.000 1.090 58 F CA 1.708 59.602 58.000 -0.177 0.000 1.293 58 F CB -0.788 38.105 39.000 -0.178 0.000 1.013 58 F HN 0.021 nan 8.300 nan 0.000 0.486 59 S N 0.083 115.614 115.700 -0.283 0.000 2.368 59 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 59 S C 2.342 176.814 174.600 -0.213 0.000 1.030 59 S CA 1.285 59.272 58.200 -0.354 0.000 0.999 59 S CB -0.791 62.288 63.200 -0.201 0.000 0.844 59 S HN 0.481 nan 8.310 nan 0.000 0.459 60 A N 0.689 123.444 122.820 -0.109 0.000 1.930 60 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 60 A C 2.337 179.861 177.584 -0.100 0.000 1.175 60 A CA 1.603 53.596 52.037 -0.073 0.000 0.627 60 A CB -0.932 18.047 19.000 -0.035 0.000 0.815 60 A HN 0.457 nan 8.150 nan 0.000 0.443 61 V N 0.135 119.977 119.914 -0.119 0.000 2.295 61 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 61 V C 2.569 178.583 176.094 -0.135 0.000 1.049 61 V CA 1.929 64.167 62.300 -0.103 0.000 1.024 61 V CB -0.725 31.056 31.823 -0.070 0.000 0.648 61 V HN 0.571 nan 8.190 nan 0.000 0.447 62 L N -0.200 120.859 121.223 -0.273 0.000 2.017 62 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 62 L C 2.627 179.392 176.870 -0.174 0.000 1.073 62 L CA 2.135 56.801 54.840 -0.290 0.000 0.745 62 L CB -0.593 41.143 42.059 -0.540 0.000 0.894 62 L HN 0.441 nan 8.230 nan 0.000 0.432 63 E N -0.406 119.698 120.200 -0.159 0.000 2.085 63 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 63 E C 2.257 178.817 176.600 -0.067 0.000 0.994 63 E CA 1.096 57.438 56.400 -0.097 0.000 0.801 63 E CB 0.128 29.783 29.700 -0.074 0.000 0.743 63 E HN 0.388 nan 8.360 nan 0.000 0.453 64 Q N -0.243 119.519 119.800 -0.063 0.000 2.084 64 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 64 Q C 2.211 178.191 176.000 -0.034 0.000 0.978 64 Q CA 1.473 57.250 55.803 -0.042 0.000 0.844 64 Q CB -0.694 28.021 28.738 -0.038 0.000 0.898 64 Q HN 0.450 nan 8.270 nan 0.000 0.426 65 G N 0.674 109.452 108.800 -0.038 0.000 2.440 65 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 65 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 65 G C 1.559 176.447 174.900 -0.020 0.000 1.154 65 G CA 1.328 46.417 45.100 -0.020 0.000 0.767 65 G HN 0.467 nan 8.290 nan 0.000 0.552 66 A N 0.657 123.456 122.820 -0.035 0.000 1.902 66 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 66 A C 2.415 179.986 177.584 -0.022 0.000 1.181 66 A CA 1.289 53.308 52.037 -0.030 0.000 0.623 66 A CB -0.342 18.633 19.000 -0.042 0.000 0.818 66 A HN 0.383 nan 8.150 nan 0.000 0.443 67 I N -0.229 120.326 120.570 -0.024 0.000 2.179 67 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 67 I C 2.933 179.043 176.117 -0.013 0.000 1.088 67 I CA 1.127 62.416 61.300 -0.018 0.000 1.357 67 I CB -0.355 37.633 38.000 -0.020 0.000 1.051 67 I HN 0.348 nan 8.210 nan 0.000 0.409 68 A N 0.550 123.363 122.820 -0.012 0.000 2.076 68 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 68 A C 2.282 179.863 177.584 -0.004 0.000 1.160 68 A CA 1.715 53.748 52.037 -0.007 0.000 0.653 68 A CB -0.612 18.385 19.000 -0.004 0.000 0.801 68 A HN 0.464 nan 8.150 nan 0.000 0.455 69 A N -1.641 121.176 122.820 -0.005 0.000 2.251 69 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 69 A C 1.667 179.249 177.584 -0.004 0.000 1.187 69 A CA 1.020 53.056 52.037 -0.002 0.000 0.823 69 A CB -0.942 18.057 19.000 -0.001 0.000 0.846 69 A HN 1.844 nan 8.150 nan 0.000 0.486 70 G N 0.027 108.823 108.800 -0.006 0.000 2.221 70 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.265 70 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.265 70 G C 0.271 175.167 174.900 -0.007 0.000 1.041 70 G CA 0.405 45.501 45.100 -0.006 0.000 0.807 70 G HN 0.606 nan 8.290 nan 0.000 0.502 71 S N 0.736 116.430 115.700 -0.010 0.000 2.593 71 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 71 S C 0.631 175.224 174.600 -0.012 0.000 1.334 71 S CA 0.016 58.209 58.200 -0.011 0.000 1.015 71 S CB 1.011 64.203 63.200 -0.015 0.000 0.912 71 S HN 0.689 nan 8.310 nan 0.000 0.541 72 D N 0.579 120.972 120.400 -0.011 0.000 2.377 72 D HA 0.126 4.765 4.640 -0.000 0.000 0.245 72 D C 0.401 176.693 176.300 -0.013 0.000 1.196 72 D CA -0.541 53.452 54.000 -0.011 0.000 0.962 72 D CB 0.238 41.032 40.800 -0.009 0.000 1.127 72 D HN 0.248 nan 8.370 nan 0.000 0.471 73 D N -0.438 119.955 120.400 -0.012 0.000 2.133 73 D HA -0.197 4.442 4.640 -0.000 0.000 0.195 73 D C 1.691 177.982 176.300 -0.015 0.000 0.997 73 D CA 1.433 55.425 54.000 -0.013 0.000 0.840 73 D CB -0.093 40.700 40.800 -0.011 0.000 0.947 73 D HN 0.576 nan 8.370 nan 0.000 0.452 74 K N 0.306 120.698 120.400 -0.014 0.000 2.032 74 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 74 K C 1.981 178.569 176.600 -0.019 0.000 1.048 74 K CA 1.456 57.734 56.287 -0.015 0.000 0.927 74 K CB -0.088 32.404 32.500 -0.013 0.000 0.712 74 K HN 0.070 nan 8.250 nan 0.000 0.441 75 A N 1.100 123.908 122.820 -0.020 0.000 1.930 75 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 75 A C 2.059 179.624 177.584 -0.032 0.000 1.175 75 A CA 1.303 53.325 52.037 -0.025 0.000 0.627 75 A CB -0.490 18.498 19.000 -0.021 0.000 0.815 75 A HN 0.345 nan 8.150 nan 0.000 0.443 76 I N -0.059 120.494 120.570 -0.028 0.000 2.252 76 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 76 I C 1.770 177.867 176.117 -0.033 0.000 1.102 76 I CA 1.399 62.679 61.300 -0.032 0.000 1.385 76 I CB -0.517 37.468 38.000 -0.025 0.000 1.064 76 I HN 0.243 nan 8.210 nan 0.000 0.414 77 D N 1.034 121.419 120.400 -0.024 0.000 2.117 77 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 77 D C 2.061 178.348 176.300 -0.022 0.000 0.987 77 D CA 1.184 55.173 54.000 -0.017 0.000 0.829 77 D CB -0.257 40.536 40.800 -0.012 0.000 0.961 77 D HN 0.276 nan 8.370 nan 0.000 0.460 78 K N 0.742 121.123 120.400 -0.032 0.000 2.063 78 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 78 K C 2.013 178.569 176.600 -0.072 0.000 1.048 78 K CA 1.321 57.581 56.287 -0.044 0.000 0.928 78 K CB -0.025 32.447 32.500 -0.045 0.000 0.713 78 K HN 0.029 nan 8.250 nan 0.000 0.442 79 A N 1.626 124.395 122.820 -0.085 0.000 1.877 79 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 79 A C 2.178 179.659 177.584 -0.171 0.000 1.186 79 A CA 1.572 53.526 52.037 -0.139 0.000 0.620 79 A CB -0.633 18.294 19.000 -0.123 0.000 0.822 79 A HN 0.389 nan 8.150 nan 0.000 0.443 80 R N -0.039 120.401 120.500 -0.099 0.000 2.096 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 80 R C 1.658 177.968 176.300 0.018 0.000 1.127 80 R CA 1.902 57.967 56.100 -0.057 0.000 0.968 80 R CB -0.418 29.885 30.300 0.006 0.000 0.861 80 R HN 0.718 nan 8.270 nan 0.000 0.440 81 N N -0.069 118.660 118.700 0.048 0.000 2.409 81 N HA -0.034 4.705 4.740 -0.000 0.000 0.179 81 N C 1.692 177.236 175.510 0.057 0.000 1.032 81 N CA 0.575 53.728 53.050 0.171 0.000 0.898 81 N CB 0.010 38.560 38.487 0.105 0.000 0.971 81 N HN 0.242 nan 8.380 nan 0.000 0.441 82 A N 2.189 124.951 122.820 -0.098 0.000 1.896 82 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 82 A C -0.301 177.243 177.584 -0.066 0.000 1.206 82 A CA 1.671 53.628 52.037 -0.134 0.000 0.647 82 A CB -1.609 17.276 19.000 -0.191 0.000 0.828 82 A HN 0.199 nan 8.150 nan 0.000 0.455 83 P HA -0.066 nan 4.420 nan 0.000 0.225 83 P C 0.375 177.516 177.300 -0.264 0.000 1.148 83 P CA 0.719 63.683 63.100 -0.228 0.000 0.779 83 P CB -0.137 31.269 31.700 -0.490 0.000 0.780 84 F N -1.268 118.753 119.950 0.119 0.000 2.692 84 F HA 0.213 4.740 4.527 -0.000 0.000 0.303 84 F C 1.728 177.581 175.800 0.088 0.000 1.114 84 F CA 0.069 58.122 58.000 0.089 0.000 1.361 84 F CB -0.533 38.490 39.000 0.038 0.000 1.063 84 F HN -0.186 nan 8.300 nan 0.000 0.550 85 R N 0.514 121.132 120.500 0.196 0.000 2.310 85 R HA 0.475 4.814 4.340 -0.000 0.000 0.202 85 R C 0.241 176.640 176.300 0.165 0.000 0.933 85 R CA 0.358 56.521 56.100 0.105 0.000 1.054 85 R CB 0.137 30.387 30.300 -0.082 0.000 0.985 85 R HN 0.160 nan 8.270 nan 0.000 0.489 86 A N 0.591 123.573 122.820 0.269 0.000 2.589 86 A HA 0.358 4.678 4.320 -0.000 0.000 0.296 86 A C -2.346 175.343 177.584 0.176 0.000 1.062 86 A CA -1.205 50.981 52.037 0.248 0.000 0.686 86 A CB 1.481 20.710 19.000 0.382 0.000 1.282 86 A HN -0.143 nan 8.150 nan 0.000 0.404 87 P HA 0.078 nan 4.420 nan 0.000 0.225 87 P C 0.170 177.492 177.300 0.036 0.000 1.156 87 P CA 0.821 63.975 63.100 0.089 0.000 0.787 87 P CB 0.155 31.904 31.700 0.081 0.000 0.802 88 L N -0.353 120.872 121.223 0.002 0.000 2.422 88 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 88 L C -1.353 175.429 176.870 -0.147 0.000 0.984 88 L CA -1.119 53.679 54.840 -0.070 0.000 0.819 88 L CB 2.101 44.104 42.059 -0.093 0.000 1.330 88 L HN -0.288 nan 8.230 nan 0.000 0.410 89 I N 5.227 125.662 120.570 -0.226 0.000 2.569 89 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 89 I C -0.932 175.036 176.117 -0.249 0.000 1.088 89 I CA -0.362 60.706 61.300 -0.387 0.000 1.047 89 I CB 2.107 39.735 38.000 -0.619 0.000 1.237 89 I HN 0.429 nan 8.210 nan 0.000 0.421 90 I N 4.503 124.975 120.570 -0.165 0.000 2.389 90 I HA 0.312 4.481 4.170 -0.000 0.000 0.288 90 I C -0.239 175.883 176.117 0.008 0.000 0.999 90 I CA -0.403 60.870 61.300 -0.045 0.000 1.129 90 I CB 1.907 39.901 38.000 -0.011 0.000 1.288 90 I HN 0.504 nan 8.210 nan 0.000 0.444 91 T N 5.906 120.459 114.554 -0.002 0.000 2.780 91 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 91 T C 0.009 174.695 174.700 -0.024 0.000 0.949 91 T CA -0.317 61.703 62.100 -0.133 0.000 1.074 91 T CB 1.139 69.695 68.868 -0.521 0.000 0.910 91 T HN 0.192 nan 8.240 nan 0.000 0.501 92 V N 5.099 124.960 119.914 -0.088 0.000 2.350 92 V HA 0.358 4.477 4.120 -0.000 0.000 0.276 92 V C 0.015 176.064 176.094 -0.074 0.000 1.028 92 V CA -0.702 61.579 62.300 -0.032 0.000 0.860 92 V CB 1.275 33.124 31.823 0.043 0.000 0.990 92 V HN 0.659 nan 8.190 nan 0.000 0.453 93 V N 4.474 124.377 119.914 -0.017 0.000 2.417 93 V HA 0.795 4.915 4.120 -0.000 0.000 0.291 93 V C 0.470 176.678 176.094 0.190 0.000 1.024 93 V CA -0.445 61.894 62.300 0.066 0.000 0.861 93 V CB 1.587 33.488 31.823 0.130 0.000 0.985 93 V HN 0.951 nan 8.190 nan 0.000 0.436 94 A N 4.126 127.053 122.820 0.178 0.000 2.306 94 A HA 0.849 5.168 4.320 -0.000 0.000 0.330 94 A C -0.334 177.251 177.584 0.002 0.000 1.146 94 A CA -0.741 51.357 52.037 0.101 0.000 0.827 94 A CB 1.277 20.354 19.000 0.130 0.000 1.178 94 A HN 0.738 nan 8.150 nan 0.000 0.490 95 K N 1.356 121.700 120.400 -0.095 0.000 2.281 95 K HA 0.489 4.808 4.320 -0.000 0.000 0.272 95 K C -0.702 175.847 176.600 -0.085 0.000 1.048 95 K CA -0.190 56.055 56.287 -0.071 0.000 0.898 95 K CB -0.021 32.423 32.500 -0.092 0.000 1.128 95 K HN 0.662 nan 8.250 nan 0.000 0.460 107 Q N 0.826 120.623 119.800 -0.005 0.000 1.328 107 Q HA -0.118 4.222 4.340 -0.000 0.000 0.642 107 Q C 1.155 177.163 176.000 0.013 0.000 0.962 107 Q CA 1.746 57.547 55.803 -0.002 0.000 0.880 107 Q CB -0.140 28.598 28.738 -0.001 0.000 0.929 107 Q HN 0.219 nan 8.270 nan 0.000 0.333 111 A N 2.233 125.185 122.820 0.220 0.000 1.877 111 A HA 0.347 4.667 4.320 -0.000 0.000 0.216 111 A C 2.297 179.772 177.584 -0.182 0.000 1.186 111 A CA 2.137 54.220 52.037 0.078 0.000 0.620 111 A CB -1.757 17.285 19.000 0.069 0.000 0.822 111 A HN 1.095 nan 8.150 nan 0.000 0.443 112 G N -0.965 107.754 108.800 -0.134 0.000 2.442 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 112 G C 1.574 176.365 174.900 -0.182 0.000 1.141 112 G CA 1.354 46.337 45.100 -0.196 0.000 0.763 112 G HN 0.531 nan 8.290 nan 0.000 0.554 113 C N 0.699 119.940 119.300 -0.098 0.000 2.446 113 C HA 0.225 4.684 4.460 -0.000 0.000 0.277 113 C C 3.540 178.458 174.990 -0.119 0.000 1.275 113 C CA 0.818 59.793 59.018 -0.072 0.000 1.727 113 C CB -0.920 26.822 27.740 0.003 0.000 2.010 113 C HN 0.576 nan 8.230 nan 0.000 0.486 114 A N 0.157 122.871 122.820 -0.177 0.000 1.877 114 A HA 0.038 4.357 4.320 -0.000 0.000 0.216 114 A C 1.372 178.740 177.584 -0.360 0.000 1.186 114 A CA 1.401 53.244 52.037 -0.323 0.000 0.620 114 A CB -0.833 17.673 19.000 -0.822 0.000 0.822 114 A HN 0.348 nan 8.150 nan 0.000 0.443 122 A N 0.253 123.110 122.820 0.061 0.000 1.854 122 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 122 A C 1.969 179.671 177.584 0.196 0.000 1.192 122 A CA 2.028 54.156 52.037 0.152 0.000 0.611 122 A CB -0.975 18.088 19.000 0.105 0.000 0.832 122 A HN 0.833 nan 8.150 nan 0.000 0.442 123 V N 0.239 120.219 119.914 0.111 0.000 2.469 123 V HA -0.267 3.852 4.120 -0.000 0.000 0.251 123 V C 2.985 179.105 176.094 0.042 0.000 1.064 123 V CA 1.859 64.204 62.300 0.074 0.000 1.066 123 V CB -1.241 30.609 31.823 0.046 0.000 0.667 123 V HN 0.605 nan 8.190 nan 0.000 0.461 124 A N -0.636 122.210 122.820 0.044 0.000 1.972 124 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 124 A C 2.041 179.633 177.584 0.014 0.000 1.169 124 A CA 1.481 53.532 52.037 0.023 0.000 0.635 124 A CB -0.347 18.667 19.000 0.023 0.000 0.810 124 A HN 0.657 nan 8.150 nan 0.000 0.446 125 Q N -1.522 118.308 119.800 0.050 0.000 2.280 125 Q HA 0.318 4.657 4.340 -0.000 0.000 0.202 125 Q C 0.945 176.814 176.000 -0.217 0.000 0.903 125 Q CA 0.288 56.096 55.803 0.010 0.000 0.948 125 Q CB 0.252 29.108 28.738 0.198 0.000 1.058 125 Q HN 0.834 nan 8.270 nan 0.000 0.493 126 G N 0.288 108.983 108.800 -0.175 0.000 2.157 126 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 126 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 126 G C -0.135 174.553 174.900 -0.353 0.000 0.982 126 G CA -0.265 44.665 45.100 -0.283 0.000 0.650 126 G HN 0.252 nan 8.290 nan 0.000 0.527 127 F N 0.406 120.360 119.950 0.008 0.000 2.403 127 F HA 0.737 5.263 4.527 -0.000 0.000 0.326 127 F C 1.122 176.934 175.800 0.020 0.000 1.099 127 F CA -0.018 57.991 58.000 0.015 0.000 1.036 127 F CB 1.195 40.202 39.000 0.012 0.000 1.336 127 F HN 0.230 nan 8.300 nan 0.000 0.497 128 G N -1.191 107.770 108.800 0.269 0.000 2.571 128 G HA2 0.570 4.530 3.960 -0.000 0.000 0.304 128 G HA3 0.570 4.530 3.960 -0.000 0.000 0.304 128 G C -1.394 173.600 174.900 0.156 0.000 1.314 128 G CA -0.887 44.310 45.100 0.162 0.000 0.975 128 G HN 0.862 nan 8.290 nan 0.000 0.485 129 G N 0.076 108.954 108.800 0.130 0.000 2.666 129 G HA2 0.580 4.540 3.960 -0.000 0.000 0.303 129 G HA3 0.580 4.540 3.960 -0.000 0.000 0.303 129 G C -0.952 174.048 174.900 0.167 0.000 1.412 129 G CA -0.517 44.669 45.100 0.143 0.000 0.979 129 G HN 0.626 nan 8.290 nan 0.000 0.507 130 I N 2.463 123.164 120.570 0.219 0.000 2.389 130 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 130 I C -0.467 175.846 176.117 0.326 0.000 0.999 130 I CA -0.839 60.591 61.300 0.216 0.000 1.129 130 I CB 2.006 40.081 38.000 0.124 0.000 1.288 130 I HN 0.494 nan 8.210 nan 0.000 0.444 131 W N 7.970 129.330 121.300 0.100 0.000 2.351 131 W HA 0.498 5.158 4.660 -0.000 0.000 0.311 131 W C -0.874 175.717 176.519 0.120 0.000 1.168 131 W CA -0.488 56.924 57.345 0.112 0.000 1.200 131 W CB 1.253 30.739 29.460 0.043 0.000 1.221 131 W HN 0.505 nan 8.180 nan 0.000 0.519 132 R N 3.654 123.871 120.500 -0.471 0.000 2.725 132 R HA 0.393 4.733 4.340 -0.000 0.000 0.277 132 R C -0.187 175.768 176.300 -0.576 0.000 0.987 132 R CA -0.496 55.407 56.100 -0.328 0.000 0.901 132 R CB 2.764 33.039 30.300 -0.042 0.000 1.207 132 R HN 0.466 nan 8.270 nan 0.000 0.463 133 S N -0.251 115.287 115.700 -0.271 0.000 3.571 133 S HA 0.672 5.141 4.470 -0.000 0.000 0.175 133 S C -0.281 174.323 174.600 0.007 0.000 0.907 133 S CA 0.227 58.301 58.200 -0.210 0.000 1.087 133 S CB 0.638 63.770 63.200 -0.113 0.000 1.471 133 S HN 0.989 nan 8.310 nan 0.000 0.877 134 G N 0.513 109.318 108.800 0.008 0.000 2.730 134 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 134 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 134 G C 0.583 175.508 174.900 0.042 0.000 1.343 134 G CA -0.147 44.973 45.100 0.033 0.000 0.826 134 G HN 1.237 nan 8.290 nan 0.000 0.582 135 A N -0.142 122.698 122.820 0.034 0.000 2.125 135 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 135 A C 2.512 180.124 177.584 0.047 0.000 1.156 135 A CA 1.963 54.019 52.037 0.032 0.000 0.671 135 A CB -0.275 18.738 19.000 0.022 0.000 0.794 135 A HN 1.099 nan 8.150 nan 0.000 0.459 136 L N 0.088 121.350 121.223 0.067 0.000 2.362 136 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 136 L C 2.768 179.725 176.870 0.145 0.000 1.134 136 L CA 1.430 56.324 54.840 0.089 0.000 0.807 136 L CB -0.718 41.384 42.059 0.071 0.000 0.927 136 L HN 0.645 nan 8.230 nan 0.000 0.447 137 T N -3.919 110.717 114.554 0.136 0.000 2.962 137 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 137 T C 1.552 176.285 174.700 0.054 0.000 1.088 137 T CA 0.777 62.926 62.100 0.082 0.000 1.127 137 T CB -0.084 68.743 68.868 -0.069 0.000 0.883 137 T HN 0.279 nan 8.240 nan 0.000 0.493 138 E N 1.507 121.738 120.200 0.051 0.000 2.385 138 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 138 E C 1.104 177.732 176.600 0.047 0.000 1.013 138 E CA 0.020 56.444 56.400 0.040 0.000 0.866 138 E CB -0.016 29.703 29.700 0.030 0.000 0.832 138 E HN 0.535 nan 8.360 nan 0.000 0.500 139 S N 2.222 117.957 115.700 0.058 0.000 2.544 139 S HA 0.002 4.472 4.470 -0.000 0.000 0.290 139 S C -1.702 172.931 174.600 0.055 0.000 1.276 139 S CA -1.150 57.081 58.200 0.051 0.000 1.075 139 S CB 0.982 64.213 63.200 0.052 0.000 0.849 139 S HN -0.199 nan 8.310 nan 0.000 0.494 140 P HA -0.106 nan 4.420 nan 0.000 0.216 140 P C 1.521 178.843 177.300 0.038 0.000 1.150 140 P CA 0.701 63.823 63.100 0.036 0.000 0.837 140 P CB 0.025 31.739 31.700 0.024 0.000 0.786 141 V N -0.504 119.429 119.914 0.030 0.000 2.295 141 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 141 V C 2.421 178.537 176.094 0.037 0.000 1.049 141 V CA 1.851 64.162 62.300 0.020 0.000 1.024 141 V CB -1.182 30.645 31.823 0.006 0.000 0.648 141 V HN -0.028 nan 8.190 nan 0.000 0.447 142 V N -0.278 119.686 119.914 0.082 0.000 2.427 142 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 142 V C 2.520 178.756 176.094 0.236 0.000 1.051 142 V CA 1.875 64.281 62.300 0.177 0.000 1.048 142 V CB -0.812 31.157 31.823 0.244 0.000 0.666 142 V HN 0.453 nan 8.190 nan 0.000 0.456 143 R N -0.067 120.528 120.500 0.159 0.000 2.115 143 R HA -0.182 4.157 4.340 -0.000 0.000 0.230 143 R C 2.349 178.713 176.300 0.108 0.000 1.111 143 R CA 1.518 57.704 56.100 0.144 0.000 0.976 143 R CB -0.207 30.147 30.300 0.089 0.000 0.870 143 R HN 0.488 nan 8.270 nan 0.000 0.445 144 E N 0.872 121.106 120.200 0.057 0.000 2.072 144 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 144 E C 1.776 178.354 176.600 -0.037 0.000 0.982 144 E CA 1.388 57.800 56.400 0.020 0.000 0.803 144 E CB -0.116 29.589 29.700 0.007 0.000 0.755 144 E HN 0.297 nan 8.360 nan 0.000 0.453 145 A N -0.577 122.181 122.820 -0.103 0.000 2.024 145 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 145 A C 1.466 178.716 177.584 -0.556 0.000 1.164 145 A CA 1.178 53.029 52.037 -0.309 0.000 0.643 145 A CB -0.589 18.179 19.000 -0.387 0.000 0.806 145 A HN 0.340 nan 8.150 nan 0.000 0.451 146 F N -0.730 119.098 119.950 -0.203 0.000 2.641 146 F HA 0.377 4.904 4.527 -0.000 0.000 0.302 146 F C 1.637 177.366 175.800 -0.119 0.000 1.098 146 F CA 0.097 57.824 58.000 -0.455 0.000 1.318 146 F CB -0.012 38.574 39.000 -0.691 0.000 1.035 146 F HN 0.284 nan 8.300 nan 0.000 0.551 147 G N 0.838 109.686 108.800 0.081 0.000 2.323 147 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 147 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 147 G C 0.063 175.061 174.900 0.162 0.000 1.040 147 G CA -0.033 45.146 45.100 0.132 0.000 0.942 147 G HN 0.346 nan 8.290 nan 0.000 0.506 148 C N 0.320 119.703 119.300 0.138 0.000 2.632 148 C HA 0.565 5.025 4.460 -0.000 0.000 0.415 148 C C 1.373 176.416 174.990 0.089 0.000 1.332 148 C CA -0.514 58.578 59.018 0.124 0.000 1.874 148 C CB 0.027 27.828 27.740 0.102 0.000 2.596 148 C HN 0.656 nan 8.230 nan 0.000 0.590 149 R N 1.401 121.950 120.500 0.082 0.000 2.719 149 R HA 0.236 4.575 4.340 -0.000 0.000 0.233 149 R C 1.374 177.700 176.300 0.044 0.000 1.257 149 R CA -0.724 55.410 56.100 0.057 0.000 1.109 149 R CB 0.586 30.918 30.300 0.052 0.000 1.447 149 R HN 0.791 nan 8.270 nan 0.000 0.537 150 E N 0.670 120.889 120.200 0.031 0.000 2.209 150 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 150 E C 0.767 177.378 176.600 0.019 0.000 0.993 150 E CA 1.523 57.937 56.400 0.023 0.000 0.819 150 E CB 0.286 29.996 29.700 0.016 0.000 0.745 150 E HN 0.381 nan 8.360 nan 0.000 0.477 151 Q N 0.658 120.469 119.800 0.019 0.000 2.360 151 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 151 Q C -0.616 175.395 176.000 0.018 0.000 0.915 151 Q CA 0.396 56.205 55.803 0.010 0.000 0.943 151 Q CB 0.571 29.310 28.738 0.002 0.000 1.064 151 Q HN 0.130 nan 8.270 nan 0.000 0.511 152 D N 1.080 121.503 120.400 0.038 0.000 2.185 152 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 152 D C -0.626 175.701 176.300 0.044 0.000 1.027 152 D CA -0.331 53.701 54.000 0.054 0.000 0.861 152 D CB 1.623 42.480 40.800 0.095 0.000 1.202 152 D HN -0.079 nan 8.370 nan 0.000 0.453 153 K N 2.243 122.667 120.400 0.040 0.000 2.541 153 K HA 0.347 4.667 4.320 -0.000 0.000 0.250 153 K C -0.941 175.662 176.600 0.005 0.000 0.950 153 K CA -0.613 55.689 56.287 0.025 0.000 0.805 153 K CB 1.309 33.825 32.500 0.026 0.000 1.166 153 K HN 0.370 nan 8.250 nan 0.000 0.430 154 I N 5.436 125.978 120.570 -0.047 0.000 2.505 154 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 154 I C 1.366 177.392 176.117 -0.152 0.000 1.104 154 I CA -0.360 60.842 61.300 -0.164 0.000 1.387 154 I CB 1.161 39.014 38.000 -0.246 0.000 1.404 154 I HN 0.507 nan 8.210 nan 0.000 0.528 155 V N 5.939 125.795 119.914 -0.096 0.000 2.407 155 V HA 0.147 4.266 4.120 -0.000 0.000 0.245 155 V C 1.154 177.234 176.094 -0.024 0.000 1.041 155 V CA 1.349 63.676 62.300 0.045 0.000 1.040 155 V CB -0.864 31.075 31.823 0.193 0.000 0.671 155 V HN 1.041 nan 8.190 nan 0.000 0.455 156 G N -1.126 107.420 108.800 -0.423 0.000 2.333 156 G HA2 0.397 4.356 3.960 -0.000 0.000 0.288 156 G HA3 0.397 4.356 3.960 -0.000 0.000 0.288 156 G C -1.989 171.997 174.900 -1.524 0.000 1.286 156 G CA -0.801 43.596 45.100 -1.172 0.000 0.865 156 G HN -0.020 nan 8.290 nan 0.000 0.506 157 F N -0.338 119.024 119.950 -0.981 0.000 2.529 157 F HA 0.695 5.222 4.527 -0.000 0.000 0.320 157 F C -0.189 175.367 175.800 -0.407 0.000 1.118 157 F CA -0.905 56.777 58.000 -0.530 0.000 0.915 157 F CB 2.230 41.065 39.000 -0.274 0.000 1.161 157 F HN 0.386 nan 8.300 nan 0.000 0.445 158 L N 4.583 125.858 121.223 0.087 0.000 2.276 158 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 158 L C -1.326 175.601 176.870 0.094 0.000 1.024 158 L CA -0.673 54.338 54.840 0.284 0.000 0.826 158 L CB 0.030 42.301 42.059 0.354 0.000 1.211 158 L HN 0.468 nan 8.230 nan 0.000 0.422 159 Y N 5.638 125.997 120.300 0.099 0.000 2.359 159 Y HA 0.494 5.044 4.550 -0.001 0.000 0.334 159 Y C -0.111 175.822 175.900 0.054 0.000 1.058 159 Y CA -0.020 58.117 58.100 0.061 0.000 1.244 159 Y CB 0.892 39.383 38.460 0.052 0.000 1.187 159 Y HN 0.439 nan 8.280 nan 0.000 0.510 160 L N 3.004 124.286 121.223 0.098 0.000 2.381 160 L HA 0.909 5.249 4.340 -0.000 0.000 0.268 160 L C 0.238 177.144 176.870 0.059 0.000 0.997 160 L CA -0.564 54.305 54.840 0.048 0.000 0.818 160 L CB 2.251 44.261 42.059 -0.081 0.000 1.310 160 L HN 0.832 nan 8.230 nan 0.000 0.416 161 G N 0.441 109.313 108.800 0.121 0.000 2.348 161 G HA2 0.298 4.258 3.960 -0.000 0.000 0.296 161 G HA3 0.298 4.258 3.960 -0.000 0.000 0.296 161 G C -1.544 173.556 174.900 0.332 0.000 1.258 161 G CA -0.478 44.736 45.100 0.191 0.000 0.868 161 G HN 0.292 nan 8.290 nan 0.000 0.488 162 T N 3.456 118.164 114.554 0.258 0.000 2.744 162 T HA 0.570 4.919 4.350 -0.000 0.000 0.291 162 T C -2.329 172.435 174.700 0.107 0.000 0.957 162 T CA -0.706 61.498 62.100 0.172 0.000 1.002 162 T CB 1.676 70.603 68.868 0.098 0.000 0.919 162 T HN 0.435 nan 8.240 nan 0.000 0.468 163 P HA 0.111 nan 4.420 nan 0.000 0.268 163 P C 0.065 177.388 177.300 0.040 0.000 1.204 163 P CA 0.017 63.154 63.100 0.060 0.000 0.768 163 P CB 1.190 32.919 31.700 0.049 0.000 0.842 164 Q N 2.339 122.162 119.800 0.039 0.000 2.200 164 Q HA 0.181 4.521 4.340 -0.000 0.000 0.197 164 Q C 0.569 176.581 176.000 0.021 0.000 0.953 164 Q CA 0.091 55.911 55.803 0.029 0.000 0.851 164 Q CB -0.414 28.342 28.738 0.031 0.000 0.938 164 Q HN 0.329 nan 8.270 nan 0.000 0.488 171 I N 1.369 121.944 120.570 0.008 0.000 3.224 171 I HA 0.579 4.749 4.170 -0.000 0.000 0.306 171 I C 0.519 176.643 176.117 0.011 0.000 1.231 171 I CA 0.924 62.230 61.300 0.010 0.000 1.421 171 I CB -0.081 37.924 38.000 0.009 0.000 1.315 171 I HN 1.225 nan 8.210 nan 0.000 0.581 172 N N 2.089 120.796 118.700 0.013 0.000 4.526 172 N HA 0.398 5.138 4.740 -0.000 0.000 0.186 172 N C -2.017 173.504 175.510 0.018 0.000 1.053 172 N CA 0.276 53.335 53.050 0.016 0.000 1.091 172 N CB 1.456 39.952 38.487 0.015 0.000 1.605 172 N HN 1.579 nan 8.380 nan 0.000 0.717 173 V N 4.983 124.910 119.914 0.022 0.000 2.555 173 V HA 0.545 4.664 4.120 -0.000 0.000 0.283 173 V C -2.165 173.951 176.094 0.037 0.000 1.020 173 V CA -0.937 61.379 62.300 0.026 0.000 0.883 173 V CB 1.359 33.197 31.823 0.025 0.000 1.030 173 V HN 0.616 nan 8.190 nan 0.000 0.448 174 P HA 0.304 nan 4.420 nan 0.000 0.272 174 P C -1.199 176.152 177.300 0.084 0.000 1.230 174 P CA -0.007 63.131 63.100 0.063 0.000 0.788 174 P CB 0.983 32.710 31.700 0.045 0.000 0.949 175 D N 1.986 122.464 120.400 0.129 0.000 2.453 175 D HA 0.147 4.786 4.640 -0.000 0.000 0.238 175 D C -1.506 174.927 176.300 0.222 0.000 1.088 175 D CA -1.898 52.178 54.000 0.127 0.000 0.854 175 D CB 1.702 42.551 40.800 0.082 0.000 1.076 175 D HN 0.174 nan 8.370 nan 0.000 0.533 176 P HA -0.069 nan 4.420 nan 0.000 0.222 176 P C 1.319 178.726 177.300 0.178 0.000 1.153 176 P CA 0.430 63.700 63.100 0.285 0.000 0.798 176 P CB 0.435 32.226 31.700 0.151 0.000 0.796 177 T N 2.163 116.757 114.554 0.066 0.000 2.602 177 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 177 T C -0.491 174.148 174.700 -0.102 0.000 1.085 177 T CA 2.890 64.992 62.100 0.004 0.000 1.164 177 T CB -2.147 66.721 68.868 -0.001 0.000 0.860 177 T HN 0.363 nan 8.240 nan 0.000 0.442 178 P HA 0.001 nan 4.420 nan 0.000 0.230 178 P C 0.498 177.448 177.300 -0.583 0.000 1.158 178 P CA 1.001 63.802 63.100 -0.498 0.000 0.769 178 P CB -0.263 31.004 31.700 -0.723 0.000 0.807 179 F N -0.997 118.953 119.950 -0.001 0.000 2.653 179 F HA 0.196 4.722 4.527 -0.000 0.000 0.304 179 F C 0.916 176.695 175.800 -0.035 0.000 1.092 179 F CA -0.347 57.645 58.000 -0.014 0.000 1.279 179 F CB 0.114 39.105 39.000 -0.015 0.000 1.044 179 F HN -0.347 nan 8.300 nan 0.000 0.564 180 V N 0.453 120.400 119.914 0.055 0.000 2.604 180 V HA 0.630 4.749 4.120 -0.000 0.000 0.305 180 V C -0.140 175.913 176.094 -0.068 0.000 1.043 180 V CA -0.672 61.609 62.300 -0.031 0.000 0.888 180 V CB 1.984 33.768 31.823 -0.065 0.000 0.995 180 V HN 0.248 nan 8.190 nan 0.000 0.429 181 T N 0.940 115.410 114.554 -0.140 0.000 2.916 181 T HA 0.650 5.000 4.350 -0.000 0.000 0.298 181 T C -1.160 173.408 174.700 -0.219 0.000 1.031 181 T CA -0.648 61.403 62.100 -0.081 0.000 0.993 181 T CB 1.122 69.987 68.868 -0.005 0.000 1.045 181 T HN 0.286 nan 8.240 nan 0.000 0.454 182 Y N 2.354 122.651 120.300 -0.004 0.000 2.336 182 Y HA 0.415 4.964 4.550 -0.000 0.000 0.335 182 Y C 1.030 176.729 175.900 -0.335 0.000 1.046 182 Y CA -1.013 57.053 58.100 -0.057 0.000 1.198 182 Y CB 0.616 39.129 38.460 0.088 0.000 1.182 182 Y HN 0.763 nan 8.280 nan 0.000 0.502 183 F N 3.488 123.264 119.950 -0.291 0.000 1.990 183 F HA -0.076 4.451 4.527 -0.000 0.000 0.293 183 F C 1.177 176.648 175.800 -0.548 0.000 1.216 183 F CA 1.659 59.472 58.000 -0.311 0.000 1.155 183 F CB -0.656 38.273 39.000 -0.119 0.000 0.979 183 F HN 0.796 nan 8.300 nan 0.000 0.487 184 H N 0.000 119.103 119.070 0.055 0.000 2.539 184 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 184 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 184 H CB 0.000 29.781 29.762 0.032 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496