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 2nnn_1_A DATA FIRST_RESID 7 DATA SEQUENCE YRLDDQIGFI LRQANQRYAA LFANGIGNGL TPTQWAALVR LGETGPCPQN DATA SEQUENCE QLGRLTAXDA ATIKGVVERL DKRGLIQRSA DPDDGRRLLV SLSPAGRAEL DATA SEQUENCE EAGLAAAREI NRQALAPLSL QEQETLRGLL ARLI 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 7 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 7 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 8 R N 1.694 122.195 120.500 0.003 0.000 2.532 8 R HA 0.826 5.165 4.340 -0.000 0.000 0.295 8 R C 0.804 177.107 176.300 0.005 0.000 0.968 8 R CA 0.011 56.112 56.100 0.002 0.000 0.916 8 R CB 1.537 31.848 30.300 0.017 0.000 1.124 8 R HN 1.614 nan 8.270 nan 0.000 0.463 9 L N 0.866 122.071 121.223 -0.029 0.000 2.083 9 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 9 L C 1.140 178.074 176.870 0.106 0.000 1.083 9 L CA 2.449 57.242 54.840 -0.078 0.000 0.752 9 L CB -0.200 41.680 42.059 -0.299 0.000 0.899 9 L HN 0.914 nan 8.230 nan 0.000 0.433 10 D N -0.835 119.677 120.400 0.187 0.000 2.371 10 D HA -0.115 4.525 4.640 -0.000 0.000 0.221 10 D C 1.202 177.615 176.300 0.188 0.000 0.986 10 D CA 0.845 55.039 54.000 0.324 0.000 0.899 10 D CB -0.035 40.901 40.800 0.226 0.000 0.902 10 D HN 0.415 nan 8.370 nan 0.000 0.530 11 D N 0.101 120.576 120.400 0.126 0.000 2.346 11 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 11 D C 0.465 176.816 176.300 0.086 0.000 1.001 11 D CA 0.383 54.433 54.000 0.082 0.000 0.871 11 D CB 0.139 40.970 40.800 0.052 0.000 0.943 11 D HN 0.134 nan 8.370 nan 0.000 0.518 12 Q N 0.999 120.869 119.800 0.118 0.000 2.286 12 Q HA 0.057 4.397 4.340 -0.000 0.000 0.267 12 Q C 1.194 177.266 176.000 0.119 0.000 1.028 12 Q CA -0.147 55.718 55.803 0.104 0.000 0.901 12 Q CB 1.609 30.405 28.738 0.098 0.000 1.183 12 Q HN 0.134 nan 8.270 nan 0.000 0.392 13 I N 2.724 123.337 120.570 0.072 0.000 2.454 13 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 13 I C 1.699 177.852 176.117 0.060 0.000 1.156 13 I CA 1.578 62.909 61.300 0.052 0.000 1.433 13 I CB -0.222 37.796 38.000 0.030 0.000 1.082 13 I HN 0.776 nan 8.210 nan 0.000 0.432 14 G N -0.204 108.645 108.800 0.081 0.000 2.421 14 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 14 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 14 G C 1.627 176.615 174.900 0.147 0.000 1.171 14 G CA 0.754 45.908 45.100 0.090 0.000 0.775 14 G HN 0.413 nan 8.290 nan 0.000 0.543 15 F N 1.759 121.711 119.950 0.003 0.000 2.102 15 F HA -0.008 4.520 4.527 0.000 0.000 0.298 15 F C 2.495 178.299 175.800 0.007 0.000 1.105 15 F CA 0.787 58.791 58.000 0.005 0.000 1.239 15 F CB -0.412 38.591 39.000 0.005 0.000 0.991 15 F HN 0.114 nan 8.300 nan 0.000 0.474 16 I N -0.264 120.263 120.570 -0.072 0.000 2.179 16 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 16 I C 2.506 178.556 176.117 -0.111 0.000 1.088 16 I CA 1.354 62.554 61.300 -0.165 0.000 1.357 16 I CB -0.723 37.239 38.000 -0.063 0.000 1.051 16 I HN 0.147 nan 8.210 nan 0.000 0.409 17 L N 0.367 121.566 121.223 -0.040 0.000 2.042 17 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 17 L C 2.824 179.677 176.870 -0.028 0.000 1.076 17 L CA 1.508 56.332 54.840 -0.026 0.000 0.749 17 L CB -0.594 41.463 42.059 -0.004 0.000 0.893 17 L HN 0.254 nan 8.230 nan 0.000 0.432 18 R N -0.014 120.476 120.500 -0.015 0.000 2.081 18 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 18 R C 2.311 178.587 176.300 -0.039 0.000 1.131 18 R CA 1.627 57.727 56.100 0.000 0.000 0.960 18 R CB -0.116 30.221 30.300 0.063 0.000 0.856 18 R HN 0.412 nan 8.270 nan 0.000 0.436 19 Q N -0.331 119.390 119.800 -0.131 0.000 2.050 19 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 19 Q C 2.211 178.166 176.000 -0.075 0.000 0.980 19 Q CA 1.629 57.340 55.803 -0.153 0.000 0.840 19 Q CB -0.149 28.398 28.738 -0.318 0.000 0.898 19 Q HN 0.474 nan 8.270 nan 0.000 0.424 20 A N 1.388 124.169 122.820 -0.065 0.000 1.908 20 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 20 A C 1.856 179.462 177.584 0.037 0.000 1.181 20 A CA 1.642 53.671 52.037 -0.013 0.000 0.627 20 A CB -0.801 18.186 19.000 -0.022 0.000 0.818 20 A HN 0.399 nan 8.150 nan 0.000 0.445 21 N N -0.843 117.869 118.700 0.019 0.000 2.084 21 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 21 N C 2.043 177.604 175.510 0.084 0.000 1.030 21 N CA 1.661 54.740 53.050 0.048 0.000 0.849 21 N CB -0.147 38.348 38.487 0.014 0.000 1.012 21 N HN 0.653 nan 8.380 nan 0.000 0.423 22 Q N 0.418 120.244 119.800 0.044 0.000 2.096 22 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 22 Q C 2.209 178.236 176.000 0.046 0.000 0.982 22 Q CA 1.286 57.113 55.803 0.040 0.000 0.850 22 Q CB -0.106 28.643 28.738 0.018 0.000 0.901 22 Q HN 0.323 nan 8.270 nan 0.000 0.422 23 R N -0.332 120.194 120.500 0.044 0.000 2.081 23 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 23 R C 2.128 178.464 176.300 0.059 0.000 1.131 23 R CA 1.428 57.550 56.100 0.038 0.000 0.960 23 R CB -0.397 29.921 30.300 0.030 0.000 0.856 23 R HN 0.286 nan 8.270 nan 0.000 0.436 24 Y N 0.749 121.056 120.300 0.012 0.000 2.128 24 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 24 Y C 2.201 178.141 175.900 0.066 0.000 1.154 24 Y CA 1.851 59.973 58.100 0.037 0.000 1.149 24 Y CB -0.497 37.978 38.460 0.024 0.000 0.976 24 Y HN 0.238 nan 8.280 nan 0.000 0.505 25 A N 0.385 123.280 122.820 0.125 0.000 1.948 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 25 A C 2.394 179.988 177.584 0.016 0.000 1.177 25 A CA 2.099 54.174 52.037 0.064 0.000 0.636 25 A CB -1.497 17.544 19.000 0.068 0.000 0.815 25 A HN 0.625 nan 8.150 nan 0.000 0.449 26 A N -0.379 122.437 122.820 -0.007 0.000 1.898 26 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 26 A C 2.154 179.701 177.584 -0.062 0.000 1.181 26 A CA 1.390 53.415 52.037 -0.021 0.000 0.620 26 A CB -0.553 18.437 19.000 -0.016 0.000 0.819 26 A HN 0.470 nan 8.150 nan 0.000 0.442 27 L N -2.233 118.919 121.223 -0.117 0.000 2.093 27 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 27 L C 2.468 179.205 176.870 -0.222 0.000 1.085 27 L CA 1.425 56.161 54.840 -0.173 0.000 0.755 27 L CB -0.553 41.379 42.059 -0.211 0.000 0.904 27 L HN 0.462 nan 8.230 nan 0.000 0.435 28 F N 0.925 120.618 119.950 -0.428 0.000 2.084 28 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 28 F C 2.511 178.177 175.800 -0.223 0.000 1.111 28 F CA 1.329 59.100 58.000 -0.382 0.000 1.224 28 F CB -0.277 38.476 39.000 -0.412 0.000 0.991 28 F HN -0.016 nan 8.300 nan 0.000 0.471 29 A N 0.284 123.164 122.820 0.100 0.000 1.940 29 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 29 A C 1.959 179.497 177.584 -0.076 0.000 1.176 29 A CA 2.003 54.064 52.037 0.040 0.000 0.631 29 A CB -0.864 18.169 19.000 0.054 0.000 0.814 29 A HN 0.512 nan 8.150 nan 0.000 0.446 30 N N -0.298 118.340 118.700 -0.103 0.000 2.270 30 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 30 N C 1.619 177.027 175.510 -0.170 0.000 1.016 30 N CA 1.413 54.394 53.050 -0.115 0.000 0.870 30 N CB -0.380 38.049 38.487 -0.097 0.000 0.979 30 N HN 0.485 nan 8.380 nan 0.000 0.431 31 G N -0.151 108.495 108.800 -0.258 0.000 2.784 31 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 31 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 31 G C 1.372 176.028 174.900 -0.407 0.000 1.120 31 G CA -0.266 44.653 45.100 -0.302 0.000 0.774 31 G HN 0.182 nan 8.290 nan 0.000 0.528 32 I N 0.596 120.821 120.570 -0.576 0.000 2.353 32 I HA 0.064 4.233 4.170 -0.000 0.000 0.248 32 I C 2.125 177.986 176.117 -0.427 0.000 1.119 32 I CA 1.657 62.527 61.300 -0.717 0.000 1.417 32 I CB 0.088 37.380 38.000 -1.181 0.000 1.078 32 I HN 0.342 nan 8.210 nan 0.000 0.421 33 G N 1.247 109.878 108.800 -0.282 0.000 2.225 33 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 33 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 33 G C 0.431 175.259 174.900 -0.120 0.000 0.988 33 G CA 0.660 45.654 45.100 -0.175 0.000 0.625 33 G HN 0.578 nan 8.290 nan 0.000 0.527 34 N N -0.058 118.569 118.700 -0.122 0.000 2.187 34 N HA 0.439 5.179 4.740 -0.000 0.000 0.212 34 N C 1.578 177.089 175.510 0.003 0.000 1.152 34 N CA 0.907 53.933 53.050 -0.039 0.000 0.872 34 N CB 0.162 38.648 38.487 -0.002 0.000 1.025 34 N HN 1.551 nan 8.380 nan 0.000 0.514 35 G N 0.164 108.958 108.800 -0.011 0.000 2.166 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 35 G C -0.310 174.640 174.900 0.084 0.000 0.986 35 G CA 0.550 45.667 45.100 0.029 0.000 0.683 35 G HN 0.360 nan 8.290 nan 0.000 0.527 36 L N 1.383 122.686 121.223 0.133 0.000 2.375 36 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 36 L C 1.569 178.634 176.870 0.326 0.000 1.107 36 L CA -0.223 54.752 54.840 0.224 0.000 0.806 36 L CB 1.045 43.289 42.059 0.308 0.000 1.146 36 L HN 0.364 nan 8.230 nan 0.000 0.447 37 T N -1.109 113.574 114.554 0.215 0.000 2.828 37 T HA 0.173 4.523 4.350 -0.000 0.000 0.290 37 T C -1.869 172.781 174.700 -0.083 0.000 1.019 37 T CA -1.534 60.629 62.100 0.104 0.000 1.031 37 T CB 1.035 69.924 68.868 0.035 0.000 1.001 37 T HN 0.348 nan 8.240 nan 0.000 0.531 38 P HA -0.186 nan 4.420 nan 0.000 0.216 38 P C 1.867 179.062 177.300 -0.175 0.000 1.157 38 P CA 2.076 64.686 63.100 -0.818 0.000 0.880 38 P CB -0.321 31.041 31.700 -0.564 0.000 0.791 39 T N -3.730 110.775 114.554 -0.082 0.000 2.896 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 39 T C 1.895 176.620 174.700 0.041 0.000 1.050 39 T CA 0.790 62.883 62.100 -0.011 0.000 1.140 39 T CB -1.044 67.814 68.868 -0.018 0.000 0.877 39 T HN 0.147 nan 8.240 nan 0.000 0.457 40 Q N -0.349 119.495 119.800 0.074 0.000 2.112 40 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 40 Q C 1.986 178.099 176.000 0.187 0.000 0.987 40 Q CA 1.719 57.593 55.803 0.118 0.000 0.858 40 Q CB -0.261 28.560 28.738 0.139 0.000 0.905 40 Q HN 0.755 nan 8.270 nan 0.000 0.420 41 W N 0.440 121.784 121.300 0.072 0.000 2.409 41 W HA -0.110 4.549 4.660 -0.000 0.000 0.299 41 W C 1.994 178.562 176.519 0.082 0.000 1.203 41 W CA 1.301 58.727 57.345 0.136 0.000 1.298 41 W CB -0.121 29.538 29.460 0.332 0.000 1.127 41 W HN 0.172 nan 8.180 nan 0.000 0.528 42 A N 1.354 124.213 122.820 0.065 0.000 1.883 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 42 A C 2.157 179.670 177.584 -0.119 0.000 1.186 42 A CA 2.887 54.889 52.037 -0.059 0.000 0.624 42 A CB -1.410 17.591 19.000 0.003 0.000 0.822 42 A HN 0.337 nan 8.150 nan 0.000 0.444 43 A N -0.824 121.955 122.820 -0.068 0.000 1.902 43 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 43 A C 2.175 179.692 177.584 -0.112 0.000 1.181 43 A CA 1.702 53.698 52.037 -0.069 0.000 0.623 43 A CB -0.603 18.379 19.000 -0.030 0.000 0.818 43 A HN 0.598 nan 8.150 nan 0.000 0.443 44 L N -0.214 120.920 121.223 -0.148 0.000 1.994 44 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 44 L C 2.475 179.155 176.870 -0.316 0.000 1.071 44 L CA 1.847 56.565 54.840 -0.203 0.000 0.745 44 L CB -0.399 41.536 42.059 -0.205 0.000 0.892 44 L HN 0.180 nan 8.230 nan 0.000 0.431 45 V N -0.240 119.367 119.914 -0.513 0.000 2.252 45 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 45 V C 2.769 178.720 176.094 -0.238 0.000 1.056 45 V CA 2.195 64.216 62.300 -0.466 0.000 1.022 45 V CB -0.752 30.736 31.823 -0.559 0.000 0.641 45 V HN 0.476 nan 8.190 nan 0.000 0.445 46 R N 0.123 120.515 120.500 -0.181 0.000 2.081 46 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 46 R C 2.085 178.331 176.300 -0.090 0.000 1.131 46 R CA 1.668 57.702 56.100 -0.110 0.000 0.960 46 R CB -0.828 29.423 30.300 -0.082 0.000 0.856 46 R HN 0.501 nan 8.270 nan 0.000 0.436 47 L N -0.660 120.507 121.223 -0.093 0.000 2.261 47 L HA -0.085 4.255 4.340 -0.000 0.000 0.216 47 L C 2.214 179.042 176.870 -0.071 0.000 1.114 47 L CA 1.341 56.138 54.840 -0.071 0.000 0.777 47 L CB -0.624 41.396 42.059 -0.064 0.000 0.910 47 L HN 0.483 nan 8.230 nan 0.000 0.440 48 G N -0.710 108.032 108.800 -0.096 0.000 2.403 48 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 48 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 48 G C 1.416 176.279 174.900 -0.063 0.000 1.154 48 G CA 0.197 45.247 45.100 -0.082 0.000 0.784 48 G HN 0.384 nan 8.290 nan 0.000 0.538 49 E N 0.144 120.304 120.200 -0.067 0.000 2.047 49 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 49 E C 2.869 179.447 176.600 -0.037 0.000 0.987 49 E CA 1.633 58.004 56.400 -0.047 0.000 0.799 49 E CB -0.140 29.531 29.700 -0.048 0.000 0.752 49 E HN 0.578 nan 8.360 nan 0.000 0.449 50 T N -2.077 112.454 114.554 -0.039 0.000 3.009 50 T HA 0.278 4.628 4.350 -0.000 0.000 0.258 50 T C 1.230 175.915 174.700 -0.026 0.000 1.063 50 T CA 0.341 62.423 62.100 -0.030 0.000 1.139 50 T CB 0.067 68.916 68.868 -0.031 0.000 0.890 50 T HN 0.342 nan 8.240 nan 0.000 0.471 51 G N 2.444 111.227 108.800 -0.029 0.000 2.642 51 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.231 51 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.231 51 G C -2.776 172.111 174.900 -0.022 0.000 1.338 51 G CA -0.580 44.506 45.100 -0.023 0.000 0.883 51 G HN 0.551 nan 8.290 nan 0.000 0.570 52 P HA 0.395 nan 4.420 nan 0.000 0.262 52 P C -0.128 177.163 177.300 -0.015 0.000 1.182 52 P CA 0.424 63.515 63.100 -0.015 0.000 0.761 52 P CB 0.866 32.559 31.700 -0.012 0.000 0.795 53 C N 5.329 124.619 119.300 -0.015 0.000 3.090 53 C HA 0.472 4.932 4.460 -0.000 0.000 0.347 53 C C -2.685 172.297 174.990 -0.014 0.000 1.147 53 C CA -1.835 57.174 59.018 -0.016 0.000 1.305 53 C CB 1.846 29.574 27.740 -0.020 0.000 1.692 53 C HN 0.423 nan 8.230 nan 0.000 0.506 54 P HA 0.126 nan 4.420 nan 0.000 0.268 54 P C 0.262 177.555 177.300 -0.011 0.000 1.205 54 P CA 0.467 63.561 63.100 -0.010 0.000 0.771 54 P CB 0.484 32.179 31.700 -0.009 0.000 0.858 55 Q N 2.306 122.100 119.800 -0.009 0.000 2.096 55 Q HA -0.254 4.085 4.340 -0.000 0.000 0.204 55 Q C 1.195 177.189 176.000 -0.010 0.000 0.982 55 Q CA 1.817 57.614 55.803 -0.010 0.000 0.850 55 Q CB -0.170 28.564 28.738 -0.007 0.000 0.901 55 Q HN 0.374 nan 8.270 nan 0.000 0.422 56 N N 0.096 118.791 118.700 -0.009 0.000 2.270 56 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 56 N C 1.448 176.951 175.510 -0.010 0.000 1.016 56 N CA 1.067 54.112 53.050 -0.009 0.000 0.870 56 N CB -0.178 38.305 38.487 -0.007 0.000 0.979 56 N HN 0.353 nan 8.380 nan 0.000 0.431 57 Q N 0.124 119.918 119.800 -0.011 0.000 2.079 57 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 57 Q C 1.890 177.880 176.000 -0.016 0.000 0.974 57 Q CA 0.805 56.601 55.803 -0.013 0.000 0.840 57 Q CB -0.105 28.626 28.738 -0.012 0.000 0.898 57 Q HN 0.222 nan 8.270 nan 0.000 0.430 58 L N 0.367 121.579 121.223 -0.017 0.000 2.079 58 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 58 L C 2.027 178.885 176.870 -0.021 0.000 1.081 58 L CA 2.468 57.295 54.840 -0.022 0.000 0.752 58 L CB -1.076 40.970 42.059 -0.023 0.000 0.896 58 L HN 0.293 nan 8.230 nan 0.000 0.433 59 G N -0.679 108.111 108.800 -0.017 0.000 2.421 59 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 59 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 59 G C 1.690 176.581 174.900 -0.016 0.000 1.171 59 G CA 0.740 45.831 45.100 -0.015 0.000 0.775 59 G HN 0.445 nan 8.290 nan 0.000 0.543 60 R N -0.376 120.115 120.500 -0.015 0.000 2.316 60 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 60 R C 1.833 178.123 176.300 -0.016 0.000 1.029 60 R CA 0.211 56.303 56.100 -0.014 0.000 1.018 60 R CB -0.114 30.179 30.300 -0.012 0.000 0.888 60 R HN 0.339 nan 8.270 nan 0.000 0.471 61 L N -0.554 120.658 121.223 -0.020 0.000 2.616 61 L HA 0.082 4.422 4.340 -0.000 0.000 0.229 61 L C 1.060 177.915 176.870 -0.026 0.000 1.110 61 L CA 0.500 55.327 54.840 -0.022 0.000 0.884 61 L CB 0.710 42.755 42.059 -0.025 0.000 1.115 61 L HN 0.121 nan 8.230 nan 0.000 0.481 62 T N -3.079 111.460 114.554 -0.025 0.000 3.288 62 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 62 T C 0.639 175.324 174.700 -0.024 0.000 1.008 62 T CA 0.126 62.209 62.100 -0.027 0.000 0.929 62 T CB 0.369 69.219 68.868 -0.030 0.000 1.152 62 T HN 0.192 nan 8.240 nan 0.000 0.517 66 A N 1.191 124.008 122.820 -0.005 0.000 1.883 66 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 66 A C 2.010 179.592 177.584 -0.002 0.000 1.186 66 A CA 2.927 54.961 52.037 -0.004 0.000 0.624 66 A CB -0.749 18.249 19.000 -0.003 0.000 0.822 66 A HN 0.622 nan 8.150 nan 0.000 0.444 67 A N -1.188 121.631 122.820 -0.002 0.000 1.902 67 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 67 A C 2.318 179.902 177.584 0.000 0.000 1.181 67 A CA 2.334 54.371 52.037 -0.000 0.000 0.623 67 A CB -1.233 17.767 19.000 0.000 0.000 0.818 67 A HN 0.469 nan 8.150 nan 0.000 0.443 68 T N -0.106 114.448 114.554 -0.001 0.000 2.701 68 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 68 T C 1.843 176.542 174.700 -0.001 0.000 1.040 68 T CA 1.488 63.587 62.100 -0.001 0.000 1.147 68 T CB -0.332 68.534 68.868 -0.003 0.000 0.865 68 T HN 0.335 nan 8.240 nan 0.000 0.426 69 I N 1.259 121.827 120.570 -0.003 0.000 2.394 69 I HA -0.048 4.121 4.170 -0.000 0.000 0.251 69 I C 2.316 178.433 176.117 -0.001 0.000 1.136 69 I CA 1.314 62.611 61.300 -0.004 0.000 1.425 69 I CB -0.311 37.684 38.000 -0.007 0.000 1.079 69 I HN 0.082 nan 8.210 nan 0.000 0.425 70 K N 0.056 120.456 120.400 -0.000 0.000 2.044 70 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 70 K C 2.012 178.615 176.600 0.004 0.000 1.049 70 K CA 1.815 58.103 56.287 0.001 0.000 0.927 70 K CB -0.642 31.859 32.500 0.001 0.000 0.713 70 K HN 0.497 nan 8.250 nan 0.000 0.443 71 G N -0.313 108.490 108.800 0.005 0.000 2.494 71 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 71 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 71 G C 1.434 176.341 174.900 0.012 0.000 1.140 71 G CA 0.235 45.340 45.100 0.009 0.000 0.801 71 G HN 0.176 nan 8.290 nan 0.000 0.536 72 V N 0.766 120.687 119.914 0.011 0.000 2.295 72 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 72 V C 3.002 179.106 176.094 0.017 0.000 1.049 72 V CA 1.545 63.855 62.300 0.017 0.000 1.024 72 V CB -0.286 31.545 31.823 0.013 0.000 0.648 72 V HN 0.230 nan 8.190 nan 0.000 0.447 73 V N -0.322 119.597 119.914 0.009 0.000 2.407 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 73 V C 2.362 178.463 176.094 0.011 0.000 1.055 73 V CA 2.030 64.335 62.300 0.007 0.000 1.049 73 V CB -0.619 31.204 31.823 0.001 0.000 0.662 73 V HN 0.623 nan 8.190 nan 0.000 0.455 74 E N -0.198 120.009 120.200 0.011 0.000 2.072 74 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 74 E C 2.483 179.093 176.600 0.017 0.000 0.985 74 E CA 1.078 57.485 56.400 0.012 0.000 0.801 74 E CB -0.149 29.557 29.700 0.010 0.000 0.750 74 E HN 0.525 nan 8.360 nan 0.000 0.452 75 R N 0.104 120.616 120.500 0.021 0.000 2.092 75 R HA -0.099 4.240 4.340 -0.000 0.000 0.231 75 R C 2.148 178.468 176.300 0.034 0.000 1.119 75 R CA 0.604 56.721 56.100 0.028 0.000 0.970 75 R CB -0.165 30.154 30.300 0.032 0.000 0.864 75 R HN 0.082 nan 8.270 nan 0.000 0.440 76 L N 1.052 122.295 121.223 0.034 0.000 2.201 76 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 76 L C 1.721 178.607 176.870 0.028 0.000 1.105 76 L CA 1.695 56.557 54.840 0.037 0.000 0.775 76 L CB -0.521 41.556 42.059 0.031 0.000 0.913 76 L HN 0.095 nan 8.230 nan 0.000 0.440 77 D N -0.581 119.832 120.400 0.021 0.000 2.110 77 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 77 D C 2.194 178.505 176.300 0.018 0.000 0.975 77 D CA 0.967 54.976 54.000 0.016 0.000 0.839 77 D CB 0.062 40.869 40.800 0.012 0.000 0.996 77 D HN 0.125 nan 8.370 nan 0.000 0.464 78 K N 0.127 120.539 120.400 0.019 0.000 2.189 78 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 78 K C 1.796 178.409 176.600 0.022 0.000 1.046 78 K CA 1.234 57.533 56.287 0.019 0.000 0.928 78 K CB 0.010 32.522 32.500 0.020 0.000 0.720 78 K HN 0.104 nan 8.250 nan 0.000 0.458 79 R N -1.280 119.236 120.500 0.027 0.000 2.310 79 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 79 R C 1.010 177.327 176.300 0.028 0.000 0.933 79 R CA 0.515 56.634 56.100 0.031 0.000 1.054 79 R CB 0.390 30.715 30.300 0.042 0.000 0.985 79 R HN 0.441 nan 8.270 nan 0.000 0.489 80 G N 1.034 109.848 108.800 0.023 0.000 2.137 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 80 G C 0.504 175.416 174.900 0.020 0.000 1.002 80 G CA -0.044 45.067 45.100 0.019 0.000 0.702 80 G HN 0.297 nan 8.290 nan 0.000 0.515 81 L N -0.621 120.616 121.223 0.023 0.000 2.585 81 L HA 0.408 4.748 4.340 -0.000 0.000 0.226 81 L C 1.273 178.150 176.870 0.012 0.000 1.113 81 L CA 0.391 55.245 54.840 0.023 0.000 0.876 81 L CB -0.113 41.968 42.059 0.037 0.000 1.072 81 L HN 0.525 nan 8.230 nan 0.000 0.468 82 I N -2.653 117.922 120.570 0.009 0.000 2.892 82 I HA 0.473 4.643 4.170 -0.000 0.000 0.306 82 I C -0.624 175.494 176.117 0.002 0.000 1.078 82 I CA -0.654 60.647 61.300 0.002 0.000 1.032 82 I CB 1.834 39.833 38.000 -0.000 0.000 1.229 82 I HN -0.029 nan 8.210 nan 0.000 0.435 83 Q N 2.976 122.775 119.800 -0.002 0.000 2.375 83 Q HA 0.676 5.016 4.340 -0.000 0.000 0.271 83 Q C -1.429 174.569 176.000 -0.003 0.000 1.074 83 Q CA -0.986 54.817 55.803 -0.001 0.000 0.808 83 Q CB 2.504 31.241 28.738 -0.001 0.000 1.327 83 Q HN 0.730 nan 8.270 nan 0.000 0.441 84 R N 0.880 121.379 120.500 -0.002 0.000 2.668 84 R HA 0.730 5.070 4.340 -0.000 0.000 0.279 84 R C -0.893 175.406 176.300 -0.003 0.000 0.976 84 R CA -0.510 55.589 56.100 -0.003 0.000 0.978 84 R CB 2.039 32.338 30.300 -0.002 0.000 1.133 84 R HN 0.952 nan 8.270 nan 0.000 0.484 85 S N -0.192 115.506 115.700 -0.003 0.000 2.543 85 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 85 S C -0.848 173.750 174.600 -0.003 0.000 1.149 85 S CA -1.091 57.107 58.200 -0.003 0.000 0.866 85 S CB 1.418 64.616 63.200 -0.003 0.000 1.111 85 S HN 0.762 nan 8.310 nan 0.000 0.457 86 A N 1.789 124.607 122.820 -0.003 0.000 2.565 86 A HA 0.329 4.649 4.320 -0.000 0.000 0.237 86 A C 0.341 177.923 177.584 -0.004 0.000 1.053 86 A CA 0.275 52.310 52.037 -0.003 0.000 0.755 86 A CB -0.342 18.656 19.000 -0.002 0.000 0.980 86 A HN 0.837 nan 8.150 nan 0.000 0.506 87 D N 3.450 123.847 120.400 -0.004 0.000 2.401 87 D HA 0.118 4.758 4.640 -0.000 0.000 0.254 87 D C -1.141 175.156 176.300 -0.004 0.000 1.192 87 D CA -1.601 52.396 54.000 -0.004 0.000 0.885 87 D CB 0.943 41.740 40.800 -0.005 0.000 1.147 87 D HN 0.268 nan 8.370 nan 0.000 0.478 88 P HA -0.055 nan 4.420 nan 0.000 0.226 88 P C 0.069 177.367 177.300 -0.003 0.000 1.153 88 P CA 0.751 63.849 63.100 -0.003 0.000 0.777 88 P CB 0.526 32.224 31.700 -0.004 0.000 0.794 89 D N -1.140 119.258 120.400 -0.004 0.000 2.398 89 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 89 D C 0.035 176.333 176.300 -0.003 0.000 1.094 89 D CA 0.439 54.437 54.000 -0.003 0.000 0.839 89 D CB 0.610 41.408 40.800 -0.004 0.000 0.963 89 D HN 0.120 nan 8.370 nan 0.000 0.506 90 D N -0.349 120.049 120.400 -0.003 0.000 2.474 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 90 D C 1.184 177.483 176.300 -0.003 0.000 1.323 90 D CA -0.336 53.662 54.000 -0.003 0.000 0.915 90 D CB 0.611 41.409 40.800 -0.003 0.000 1.487 90 D HN 0.032 nan 8.370 nan 0.000 0.524 91 G N 1.680 110.478 108.800 -0.002 0.000 2.527 91 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 91 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 91 G C 1.346 176.245 174.900 -0.002 0.000 1.117 91 G CA 0.305 45.404 45.100 -0.002 0.000 0.759 91 G HN 0.391 nan 8.290 nan 0.000 0.556 92 R N -0.414 120.085 120.500 -0.002 0.000 2.280 92 R HA 0.130 4.469 4.340 -0.000 0.000 0.207 92 R C 1.085 177.383 176.300 -0.002 0.000 1.043 92 R CA -0.081 56.018 56.100 -0.002 0.000 1.006 92 R CB 0.012 30.311 30.300 -0.002 0.000 0.885 92 R HN 0.193 nan 8.270 nan 0.000 0.467 93 R N 0.308 120.806 120.500 -0.003 0.000 2.604 93 R HA 0.288 4.628 4.340 -0.000 0.000 0.287 93 R C -1.288 175.010 176.300 -0.003 0.000 0.970 93 R CA -0.752 55.346 56.100 -0.003 0.000 0.946 93 R CB 0.950 31.248 30.300 -0.004 0.000 1.127 93 R HN -0.057 nan 8.270 nan 0.000 0.473 94 L N 3.399 124.620 121.223 -0.004 0.000 2.331 94 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 94 L C -0.983 175.884 176.870 -0.005 0.000 1.022 94 L CA -0.688 54.150 54.840 -0.004 0.000 0.812 94 L CB 1.550 43.608 42.059 -0.003 0.000 1.257 94 L HN 0.476 nan 8.230 nan 0.000 0.435 95 L N 2.591 123.811 121.223 -0.006 0.000 2.346 95 L HA 0.626 4.966 4.340 -0.000 0.000 0.276 95 L C -0.417 176.448 176.870 -0.008 0.000 1.006 95 L CA -0.450 54.386 54.840 -0.008 0.000 0.817 95 L CB 2.054 44.108 42.059 -0.008 0.000 1.272 95 L HN 0.198 nan 8.230 nan 0.000 0.421 96 V N 1.763 121.671 119.914 -0.010 0.000 2.532 96 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 96 V C 0.064 176.149 176.094 -0.014 0.000 1.041 96 V CA -0.397 61.896 62.300 -0.011 0.000 0.926 96 V CB 1.673 33.489 31.823 -0.012 0.000 0.992 96 V HN 0.814 nan 8.190 nan 0.000 0.457 97 S N 2.512 118.204 115.700 -0.014 0.000 2.579 97 S HA 0.683 5.153 4.470 -0.000 0.000 0.272 97 S C -1.291 173.299 174.600 -0.017 0.000 1.141 97 S CA -0.540 57.650 58.200 -0.017 0.000 0.843 97 S CB 1.521 64.713 63.200 -0.013 0.000 1.122 97 S HN 0.484 nan 8.310 nan 0.000 0.468 98 L N 2.910 124.120 121.223 -0.022 0.000 2.410 98 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 98 L C 0.845 177.709 176.870 -0.010 0.000 1.144 98 L CA 0.814 55.642 54.840 -0.020 0.000 0.863 98 L CB 0.783 42.825 42.059 -0.030 0.000 1.140 98 L HN 0.674 nan 8.230 nan 0.000 0.463 99 S N 5.593 121.291 115.700 -0.004 0.000 2.572 99 S HA 0.068 4.538 4.470 -0.000 0.000 0.267 99 S C -1.351 173.250 174.600 0.002 0.000 1.361 99 S CA -0.694 57.507 58.200 0.001 0.000 1.009 99 S CB 0.462 63.666 63.200 0.007 0.000 0.888 99 S HN 0.544 nan 8.310 nan 0.000 0.553 100 P HA -0.114 nan 4.420 nan 0.000 0.216 100 P C 1.148 178.455 177.300 0.012 0.000 1.153 100 P CA 1.524 64.628 63.100 0.007 0.000 0.858 100 P CB -0.008 31.696 31.700 0.007 0.000 0.789 101 A N -0.379 122.450 122.820 0.015 0.000 1.930 101 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 101 A C 2.476 180.077 177.584 0.028 0.000 1.175 101 A CA 1.863 53.913 52.037 0.022 0.000 0.627 101 A CB -1.797 17.216 19.000 0.021 0.000 0.815 101 A HN 0.282 nan 8.150 nan 0.000 0.443 102 G N -0.433 108.380 108.800 0.022 0.000 2.422 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 102 G C 1.672 176.579 174.900 0.012 0.000 1.140 102 G CA 1.167 46.279 45.100 0.021 0.000 0.775 102 G HN 0.531 nan 8.290 nan 0.000 0.545 103 R N 1.119 121.623 120.500 0.006 0.000 2.090 103 R HA 0.209 4.549 4.340 -0.000 0.000 0.228 103 R C 2.639 178.952 176.300 0.022 0.000 1.110 103 R CA 1.723 57.824 56.100 0.002 0.000 0.973 103 R CB -0.805 29.495 30.300 -0.001 0.000 0.869 103 R HN 0.183 nan 8.270 nan 0.000 0.440 104 A N 0.210 123.048 122.820 0.030 0.000 1.930 104 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 104 A C 2.080 179.703 177.584 0.065 0.000 1.175 104 A CA 1.594 53.655 52.037 0.040 0.000 0.627 104 A CB -0.575 18.444 19.000 0.032 0.000 0.815 104 A HN 0.508 nan 8.150 nan 0.000 0.443 105 E N -0.289 119.958 120.200 0.077 0.000 2.051 105 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 105 E C 1.793 178.523 176.600 0.216 0.000 0.991 105 E CA 1.376 57.853 56.400 0.129 0.000 0.799 105 E CB -0.346 29.430 29.700 0.127 0.000 0.748 105 E HN 0.389 nan 8.360 nan 0.000 0.449 106 L N 1.160 122.470 121.223 0.146 0.000 1.971 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 106 L C 1.976 178.976 176.870 0.217 0.000 1.072 106 L CA 2.103 57.012 54.840 0.115 0.000 0.758 106 L CB -0.751 41.265 42.059 -0.072 0.000 0.889 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 E N 0.047 120.321 120.200 0.122 0.000 2.118 107 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 107 E C 2.162 178.833 176.600 0.117 0.000 0.992 107 E CA 1.403 57.867 56.400 0.107 0.000 0.804 107 E CB -0.722 29.015 29.700 0.061 0.000 0.741 107 E HN 0.640 nan 8.360 nan 0.000 0.458 108 A N 0.757 123.645 122.820 0.114 0.000 2.066 108 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 108 A C 2.292 179.917 177.584 0.068 0.000 1.157 108 A CA 1.418 53.500 52.037 0.075 0.000 0.670 108 A CB -0.474 18.561 19.000 0.058 0.000 0.804 108 A HN 0.305 nan 8.150 nan 0.000 0.453 109 G N -0.893 108.006 108.800 0.165 0.000 2.838 109 G HA2 0.165 4.125 3.960 -0.000 0.000 0.210 109 G HA3 0.165 4.125 3.960 -0.000 0.000 0.210 109 G C 1.361 176.273 174.900 0.021 0.000 1.153 109 G CA 0.287 45.401 45.100 0.022 0.000 0.778 109 G HN 0.374 nan 8.290 nan 0.000 0.539 110 L N 0.847 122.211 121.223 0.234 0.000 1.989 110 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 110 L C 3.383 180.296 176.870 0.072 0.000 1.071 110 L CA 1.417 56.393 54.840 0.226 0.000 0.749 110 L CB -0.588 41.582 42.059 0.185 0.000 0.890 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 A N 0.118 122.950 122.820 0.020 0.000 1.873 111 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 111 A C 2.524 180.064 177.584 -0.074 0.000 1.193 111 A CA 2.282 54.308 52.037 -0.019 0.000 0.629 111 A CB -0.892 18.093 19.000 -0.025 0.000 0.826 111 A HN 0.459 nan 8.150 nan 0.000 0.447 112 A N -0.397 122.336 122.820 -0.145 0.000 1.877 112 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 112 A C 2.539 179.944 177.584 -0.298 0.000 1.186 112 A CA 2.287 54.180 52.037 -0.240 0.000 0.620 112 A CB -1.112 17.693 19.000 -0.325 0.000 0.822 112 A HN 1.188 nan 8.150 nan 0.000 0.443 113 A N -0.327 122.288 122.820 -0.342 0.000 1.933 113 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 113 A C 2.243 179.819 177.584 -0.014 0.000 1.175 113 A CA 1.536 53.421 52.037 -0.254 0.000 0.628 113 A CB -0.474 18.436 19.000 -0.150 0.000 0.814 113 A HN 0.556 nan 8.150 nan 0.000 0.444 114 R N -0.891 119.618 120.500 0.015 0.000 2.081 114 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 114 R C 2.251 178.557 176.300 0.009 0.000 1.131 114 R CA 1.537 57.662 56.100 0.042 0.000 0.960 114 R CB -0.211 30.113 30.300 0.041 0.000 0.856 114 R HN 0.644 nan 8.270 nan 0.000 0.436 115 E N 1.320 121.495 120.200 -0.043 0.000 2.072 115 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 115 E C 1.778 178.339 176.600 -0.065 0.000 0.982 115 E CA 1.135 57.501 56.400 -0.056 0.000 0.803 115 E CB -0.193 29.456 29.700 -0.085 0.000 0.755 115 E HN 0.245 nan 8.360 nan 0.000 0.453 116 I N 1.288 121.789 120.570 -0.115 0.000 2.151 116 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 116 I C 2.608 178.735 176.117 0.017 0.000 1.080 116 I CA 1.549 62.772 61.300 -0.128 0.000 1.339 116 I CB -0.541 37.307 38.000 -0.253 0.000 1.039 116 I HN 0.290 nan 8.210 nan 0.000 0.409 117 N N 1.699 120.467 118.700 0.113 0.000 2.166 117 N HA -0.221 4.518 4.740 -0.000 0.000 0.186 117 N C 2.097 177.676 175.510 0.115 0.000 1.019 117 N CA 1.602 54.769 53.050 0.196 0.000 0.856 117 N CB 0.047 38.642 38.487 0.180 0.000 0.993 117 N HN 0.439 nan 8.380 nan 0.000 0.426 118 R N 0.505 121.042 120.500 0.061 0.000 2.092 118 R HA -0.047 4.292 4.340 -0.000 0.000 0.231 118 R C 2.098 178.415 176.300 0.030 0.000 1.119 118 R CA 1.207 57.331 56.100 0.039 0.000 0.970 118 R CB -0.482 29.830 30.300 0.020 0.000 0.864 118 R HN 0.274 nan 8.270 nan 0.000 0.440 119 Q N 0.721 120.531 119.800 0.015 0.000 2.079 119 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 119 Q C 2.432 178.449 176.000 0.027 0.000 0.974 119 Q CA 1.497 57.302 55.803 0.003 0.000 0.840 119 Q CB -0.188 28.532 28.738 -0.031 0.000 0.898 119 Q HN 0.543 nan 8.270 nan 0.000 0.430 120 A N 0.937 123.797 122.820 0.068 0.000 1.917 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 120 A C 1.907 179.544 177.584 0.088 0.000 1.182 120 A CA 1.383 53.496 52.037 0.126 0.000 0.633 120 A CB -0.566 18.617 19.000 0.306 0.000 0.819 120 A HN 0.326 nan 8.150 nan 0.000 0.448 121 L N -1.289 119.977 121.223 0.072 0.000 2.567 121 L HA 0.120 4.459 4.340 -0.000 0.000 0.225 121 L C 2.735 179.623 176.870 0.030 0.000 1.119 121 L CA 0.375 55.244 54.840 0.048 0.000 0.871 121 L CB -0.311 41.776 42.059 0.046 0.000 1.036 121 L HN 0.402 nan 8.230 nan 0.000 0.459 122 A N 1.378 124.213 122.820 0.025 0.000 1.958 122 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 122 A C -0.146 177.444 177.584 0.010 0.000 1.178 122 A CA 1.632 53.678 52.037 0.014 0.000 0.642 122 A CB -1.752 17.252 19.000 0.007 0.000 0.816 122 A HN 0.293 nan 8.150 nan 0.000 0.453 123 P HA 0.068 nan 4.420 nan 0.000 0.234 123 P C -0.463 176.840 177.300 0.006 0.000 1.162 123 P CA 0.730 63.833 63.100 0.006 0.000 0.759 123 P CB -0.019 31.685 31.700 0.006 0.000 0.813 124 L N -1.032 120.196 121.223 0.009 0.000 2.401 124 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 124 L C 0.369 177.244 176.870 0.008 0.000 0.991 124 L CA -1.049 53.796 54.840 0.008 0.000 0.818 124 L CB 1.766 43.831 42.059 0.010 0.000 1.321 124 L HN -0.255 nan 8.230 nan 0.000 0.413 125 S N 1.912 117.616 115.700 0.007 0.000 2.593 125 S HA 0.326 4.796 4.470 -0.000 0.000 0.269 125 S C 1.399 176.003 174.600 0.008 0.000 1.334 125 S CA -0.595 57.609 58.200 0.006 0.000 1.015 125 S CB 0.427 63.630 63.200 0.005 0.000 0.912 125 S HN 0.546 nan 8.310 nan 0.000 0.541 126 L N 0.740 121.967 121.223 0.008 0.000 2.129 126 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 126 L C 2.774 179.649 176.870 0.008 0.000 1.087 126 L CA 1.435 56.281 54.840 0.009 0.000 0.757 126 L CB -0.797 41.267 42.059 0.009 0.000 0.896 126 L HN 0.695 nan 8.230 nan 0.000 0.434 127 Q N 0.095 119.899 119.800 0.007 0.000 2.016 127 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 127 Q C 2.141 178.144 176.000 0.006 0.000 0.978 127 Q CA 1.529 57.335 55.803 0.006 0.000 0.833 127 Q CB -0.203 28.538 28.738 0.005 0.000 0.895 127 Q HN 0.455 nan 8.270 nan 0.000 0.427 128 E N 0.419 120.623 120.200 0.006 0.000 2.110 128 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 128 E C 2.123 178.727 176.600 0.006 0.000 0.988 128 E CA 0.995 57.398 56.400 0.005 0.000 0.804 128 E CB -0.060 29.643 29.700 0.005 0.000 0.745 128 E HN 0.428 nan 8.360 nan 0.000 0.458 129 Q N 0.493 120.298 119.800 0.008 0.000 2.096 129 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 129 Q C 2.263 178.268 176.000 0.009 0.000 0.982 129 Q CA 1.063 56.873 55.803 0.011 0.000 0.850 129 Q CB -0.095 28.652 28.738 0.015 0.000 0.901 129 Q HN 0.222 nan 8.270 nan 0.000 0.422 130 E N 0.267 120.472 120.200 0.008 0.000 2.051 130 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 130 E C 1.919 178.521 176.600 0.004 0.000 0.991 130 E CA 1.515 57.919 56.400 0.006 0.000 0.799 130 E CB 0.078 29.782 29.700 0.006 0.000 0.748 130 E HN 0.310 nan 8.360 nan 0.000 0.449 131 T N 2.030 116.586 114.554 0.004 0.000 2.684 131 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 131 T C 1.959 176.660 174.700 0.001 0.000 1.036 131 T CA 1.418 63.519 62.100 0.002 0.000 1.148 131 T CB -0.370 68.499 68.868 0.002 0.000 0.863 131 T HN 0.132 nan 8.240 nan 0.000 0.436 132 L N 0.967 122.190 121.223 0.001 0.000 2.017 132 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 132 L C 2.579 179.447 176.870 -0.003 0.000 1.073 132 L CA 1.751 56.590 54.840 -0.001 0.000 0.745 132 L CB -0.417 41.643 42.059 0.000 0.000 0.894 132 L HN 0.030 nan 8.230 nan 0.000 0.432 133 R N -0.665 119.834 120.500 -0.002 0.000 2.091 133 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 133 R C 2.141 178.438 176.300 -0.005 0.000 1.136 133 R CA 1.474 57.572 56.100 -0.004 0.000 0.959 133 R CB -0.788 29.513 30.300 0.000 0.000 0.856 133 R HN 0.620 nan 8.270 nan 0.000 0.437 134 G N 0.580 109.378 108.800 -0.003 0.000 2.414 134 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 134 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 134 G C 1.191 176.089 174.900 -0.004 0.000 1.188 134 G CA 0.322 45.421 45.100 -0.003 0.000 0.783 134 G HN 0.122 nan 8.290 nan 0.000 0.537 135 L N -0.107 121.114 121.223 -0.004 0.000 2.012 135 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 135 L C 2.689 179.555 176.870 -0.007 0.000 1.073 135 L CA 1.032 55.869 54.840 -0.004 0.000 0.748 135 L CB -0.981 41.077 42.059 -0.003 0.000 0.891 135 L HN 0.168 nan 8.230 nan 0.000 0.431 136 L N -0.746 120.471 121.223 -0.009 0.000 2.217 136 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 136 L C 2.457 179.317 176.870 -0.016 0.000 1.107 136 L CA 1.597 56.429 54.840 -0.014 0.000 0.783 136 L CB -0.866 41.182 42.059 -0.019 0.000 0.919 136 L HN 0.218 nan 8.230 nan 0.000 0.442 137 A N -0.615 122.197 122.820 -0.013 0.000 1.972 137 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 137 A C 2.326 179.904 177.584 -0.011 0.000 1.169 137 A CA 1.534 53.563 52.037 -0.013 0.000 0.635 137 A CB -0.489 18.505 19.000 -0.010 0.000 0.810 137 A HN 0.456 nan 8.150 nan 0.000 0.446 138 R N -0.756 119.739 120.500 -0.009 0.000 2.307 138 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 138 R C 0.785 177.081 176.300 -0.007 0.000 1.000 138 R CA 0.417 56.513 56.100 -0.007 0.000 1.023 138 R CB -0.094 30.203 30.300 -0.005 0.000 0.908 138 R HN 0.451 nan 8.270 nan 0.000 0.473 139 L N 0.110 121.328 121.223 -0.009 0.000 2.808 139 L HA 0.218 4.558 4.340 -0.000 0.000 0.246 139 L C 0.259 177.122 176.870 -0.012 0.000 1.153 139 L CA -0.463 54.371 54.840 -0.009 0.000 0.956 139 L CB 0.185 42.239 42.059 -0.008 0.000 1.270 139 L HN 0.054 nan 8.230 nan 0.000 0.528 140 I N 0.000 120.561 120.570 -0.014 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 140 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 140 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494