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 2c02_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.196 176.300 -0.174 0.000 1.140 0 M CA 0.000 55.360 55.300 0.101 0.000 0.988 0 M CB 0.000 32.621 32.600 0.034 0.000 1.302 1 K N 0.601 120.701 120.400 -0.501 0.000 2.318 1 K HA 0.945 5.248 4.320 -0.028 0.000 0.249 1 K C -3.051 173.098 176.600 -0.752 0.000 0.942 1 K CA -1.465 54.087 56.287 -1.226 0.000 0.808 1 K CB 1.848 33.356 32.500 -1.652 0.000 1.189 1 K HN 0.421 nan 8.250 nan 0.000 0.428 2 P HA 0.060 nan 4.420 nan 0.000 0.270 2 P C -1.996 175.183 177.300 -0.202 0.000 1.223 2 P CA -1.318 61.631 63.100 -0.251 0.000 0.785 2 P CB 0.295 31.977 31.700 -0.031 0.000 0.923 3 P HA -0.185 nan 4.420 nan 0.000 0.220 3 P C 1.047 178.233 177.300 -0.189 0.000 1.148 3 P CA 1.362 64.359 63.100 -0.171 0.000 0.803 3 P CB -0.022 31.604 31.700 -0.124 0.000 0.782 4 Q N -0.430 119.225 119.800 -0.242 0.000 2.488 4 Q HA -0.030 4.293 4.340 -0.028 0.000 0.211 4 Q C -0.071 175.631 176.000 -0.496 0.000 0.967 4 Q CA 0.582 56.157 55.803 -0.380 0.000 0.926 4 Q CB -0.692 27.748 28.738 -0.497 0.000 0.992 4 Q HN 0.245 nan 8.270 nan 0.000 0.506 5 F N 1.989 121.784 119.950 -0.259 0.000 2.450 5 F HA 0.316 4.827 4.527 -0.027 0.000 0.332 5 F C 0.942 176.598 175.800 -0.241 0.000 1.093 5 F CA -0.786 57.087 58.000 -0.213 0.000 1.003 5 F CB 1.528 40.400 39.000 -0.214 0.000 1.151 5 F HN -0.122 nan 8.300 nan 0.000 0.474 6 T N -2.232 112.371 114.554 0.082 0.000 2.824 6 T HA 0.103 4.436 4.350 -0.028 0.000 0.277 6 T C 0.802 175.562 174.700 0.100 0.000 0.975 6 T CA -0.524 61.587 62.100 0.017 0.000 0.966 6 T CB 0.718 69.655 68.868 0.116 0.000 1.054 6 T HN 0.673 nan 8.240 nan 0.000 0.533 7 W N 0.164 121.598 121.300 0.223 0.000 2.363 7 W HA 0.102 4.750 4.660 -0.020 0.000 0.296 7 W C 2.836 179.567 176.519 0.353 0.000 1.212 7 W CA 0.582 58.098 57.345 0.285 0.000 1.260 7 W CB -0.506 29.082 29.460 0.214 0.000 1.131 7 W HN 0.901 nan 8.180 nan 0.000 0.530 8 A N 0.103 123.232 122.820 0.515 0.000 1.898 8 A HA -0.247 4.057 4.320 -0.028 0.000 0.216 8 A C 1.844 179.721 177.584 0.489 0.000 1.181 8 A CA 1.664 53.997 52.037 0.492 0.000 0.620 8 A CB -0.750 18.507 19.000 0.429 0.000 0.819 8 A HN 0.415 nan 8.150 nan 0.000 0.442 9 Q N -1.728 118.299 119.800 0.378 0.000 2.167 9 Q HA -0.149 4.174 4.340 -0.028 0.000 0.202 9 Q C 2.013 178.234 176.000 0.368 0.000 0.970 9 Q CA 1.189 57.192 55.803 0.333 0.000 0.855 9 Q CB -0.230 28.720 28.738 0.355 0.000 0.911 9 Q HN 0.914 nan 8.270 nan 0.000 0.438 10 W N 0.334 121.704 121.300 0.117 0.000 2.418 10 W HA -0.187 4.456 4.660 -0.029 0.000 0.292 10 W C 1.660 178.184 176.519 0.008 0.000 1.213 10 W CA 0.566 57.823 57.345 -0.147 0.000 1.283 10 W CB -0.045 29.350 29.460 -0.108 0.000 1.119 10 W HN 0.153 nan 8.180 nan 0.000 0.542 11 F N 1.933 121.960 119.950 0.128 0.000 2.102 11 F HA -0.217 4.293 4.527 -0.029 0.000 0.298 11 F C 2.482 178.288 175.800 0.010 0.000 1.105 11 F CA 2.548 60.600 58.000 0.087 0.000 1.239 11 F CB -0.850 38.305 39.000 0.258 0.000 0.991 11 F HN -0.097 nan 8.300 nan 0.000 0.474 12 E N -0.552 119.788 120.200 0.233 0.000 2.077 12 E HA -0.194 4.139 4.350 -0.028 0.000 0.193 12 E C 1.976 178.508 176.600 -0.114 0.000 0.989 12 E CA 1.854 58.332 56.400 0.129 0.000 0.800 12 E CB -0.245 29.540 29.700 0.142 0.000 0.746 12 E HN 0.410 nan 8.360 nan 0.000 0.452 13 T N 0.673 115.115 114.554 -0.187 0.000 2.788 13 T HA -0.135 4.198 4.350 -0.028 0.000 0.268 13 T C 1.760 176.177 174.700 -0.471 0.000 1.044 13 T CA 1.309 63.254 62.100 -0.259 0.000 1.139 13 T CB -0.077 68.600 68.868 -0.318 0.000 0.867 13 T HN 0.261 nan 8.240 nan 0.000 0.454 14 Q N -0.612 118.648 119.800 -0.900 0.000 2.250 14 Q HA 0.028 4.351 4.340 -0.028 0.000 0.200 14 Q C 1.359 176.523 176.000 -1.393 0.000 0.941 14 Q CA 0.757 55.809 55.803 -1.252 0.000 0.872 14 Q CB 0.298 27.987 28.738 -1.749 0.000 0.965 14 Q HN 0.629 nan 8.270 nan 0.000 0.480 15 H N -1.723 116.915 119.070 -0.720 0.000 3.058 15 H HA 0.217 4.758 4.556 -0.025 0.000 0.266 15 H C 1.073 176.199 175.328 -0.338 0.000 1.135 15 H CA 0.062 55.700 56.048 -0.683 0.000 1.174 15 H CB 1.405 30.561 29.762 -1.009 0.000 1.581 15 H HN 0.118 nan 8.280 nan 0.000 0.553 16 I N 0.105 120.616 120.570 -0.099 0.000 3.873 16 I HA 0.020 4.173 4.170 -0.028 0.000 0.284 16 I C 0.243 176.401 176.117 0.068 0.000 1.186 16 I CA 0.269 61.588 61.300 0.031 0.000 1.362 16 I CB -0.268 37.801 38.000 0.116 0.000 1.432 16 I HN -0.051 nan 8.210 nan 0.000 0.454 17 N N 2.891 121.620 118.700 0.048 0.000 3.124 17 N HA 0.148 4.871 4.740 -0.028 0.000 0.284 17 N C 0.045 175.511 175.510 -0.073 0.000 1.209 17 N CA 0.132 53.184 53.050 0.004 0.000 1.149 17 N CB 0.157 38.651 38.487 0.011 0.000 1.434 17 N HN 0.287 nan 8.380 nan 0.000 0.529 18 M N 1.423 120.876 119.600 -0.245 0.000 2.429 18 M HA -0.006 4.457 4.480 -0.028 0.000 0.334 18 M C 1.223 177.282 176.300 -0.402 0.000 1.560 18 M CA 0.061 54.918 55.300 -0.738 0.000 1.291 18 M CB 0.285 32.286 32.600 -0.999 0.000 1.754 18 M HN 0.350 nan 8.290 nan 0.000 0.456 19 T N 0.446 114.818 114.554 -0.302 0.000 3.025 19 T HA -0.006 4.328 4.350 -0.028 0.000 0.270 19 T C 0.640 175.236 174.700 -0.173 0.000 1.126 19 T CA 0.775 62.771 62.100 -0.173 0.000 1.105 19 T CB -0.145 68.661 68.868 -0.105 0.000 0.884 19 T HN 0.586 nan 8.240 nan 0.000 0.522 20 S N -0.852 114.702 115.700 -0.243 0.000 2.537 20 S HA 0.309 4.763 4.470 -0.028 0.000 0.270 20 S C 0.021 174.483 174.600 -0.230 0.000 1.142 20 S CA -0.817 57.271 58.200 -0.188 0.000 0.870 20 S CB 1.816 64.928 63.200 -0.146 0.000 1.112 20 S HN 0.234 nan 8.310 nan 0.000 0.466 21 Q N 0.970 120.675 119.800 -0.159 0.000 2.515 21 Q HA 0.100 4.423 4.340 -0.028 0.000 0.212 21 Q C -0.146 175.780 176.000 -0.122 0.000 0.970 21 Q CA 0.587 56.304 55.803 -0.144 0.000 0.941 21 Q CB 0.157 28.840 28.738 -0.092 0.000 0.998 21 Q HN 0.483 nan 8.270 nan 0.000 0.518 22 Q N -0.482 119.247 119.800 -0.119 0.000 2.290 22 Q HA 0.114 4.437 4.340 -0.028 0.000 0.259 22 Q C 0.564 176.503 176.000 -0.101 0.000 0.941 22 Q CA -0.176 55.579 55.803 -0.079 0.000 0.912 22 Q CB 1.675 30.383 28.738 -0.051 0.000 1.244 22 Q HN 0.194 nan 8.270 nan 0.000 0.441 23 c N 1.498 120.060 118.600 -0.063 0.000 2.413 23 c HA -0.153 4.400 4.570 -0.028 0.000 0.276 23 c C 2.455 176.489 174.090 -0.094 0.000 1.236 23 c CA 1.381 57.665 56.329 -0.075 0.000 1.735 23 c CB -0.449 42.061 42.510 0.000 0.000 2.031 23 c HN 0.845 nan 8.230 nan 0.000 0.474 24 T N 1.240 115.810 114.554 0.027 0.000 2.699 24 T HA -0.170 4.163 4.350 -0.028 0.000 0.268 24 T C 1.603 176.308 174.700 0.008 0.000 1.036 24 T CA 1.603 63.761 62.100 0.097 0.000 1.147 24 T CB -0.364 68.571 68.868 0.111 0.000 0.862 24 T HN 0.550 nan 8.240 nan 0.000 0.446 25 N N 0.967 119.645 118.700 -0.036 0.000 2.173 25 N HA 0.072 4.796 4.740 -0.028 0.000 0.184 25 N C 2.250 177.703 175.510 -0.095 0.000 1.025 25 N CA 1.173 54.189 53.050 -0.056 0.000 0.852 25 N CB -0.448 38.001 38.487 -0.063 0.000 0.998 25 N HN 0.395 nan 8.380 nan 0.000 0.427 26 A N 1.578 124.305 122.820 -0.155 0.000 1.902 26 A HA -0.077 4.226 4.320 -0.028 0.000 0.217 26 A C 2.112 179.643 177.584 -0.089 0.000 1.181 26 A CA 1.224 53.135 52.037 -0.211 0.000 0.623 26 A CB -0.325 18.386 19.000 -0.482 0.000 0.818 26 A HN 0.102 nan 8.150 nan 0.000 0.443 27 M N -0.119 119.391 119.600 -0.149 0.000 2.460 27 M HA -0.117 4.346 4.480 -0.028 0.000 0.263 27 M C 2.006 178.245 176.300 -0.101 0.000 1.071 27 M CA 0.982 56.141 55.300 -0.234 0.000 1.096 27 M CB -1.360 30.739 32.600 -0.836 0.000 1.408 27 M HN 0.548 nan 8.290 nan 0.000 0.463 28 Q N -0.666 119.102 119.800 -0.053 0.000 2.170 28 Q HA -0.110 4.213 4.340 -0.028 0.000 0.203 28 Q C 2.190 178.173 176.000 -0.029 0.000 0.976 28 Q CA 1.196 56.990 55.803 -0.016 0.000 0.858 28 Q CB -0.160 28.567 28.738 -0.018 0.000 0.907 28 Q HN 0.337 nan 8.270 nan 0.000 0.433 29 V N 1.098 120.997 119.914 -0.025 0.000 2.261 29 V HA -0.267 3.837 4.120 -0.028 0.000 0.246 29 V C 2.146 178.290 176.094 0.084 0.000 1.047 29 V CA 1.633 63.926 62.300 -0.012 0.000 1.015 29 V CB -0.428 31.428 31.823 0.055 0.000 0.642 29 V HN 0.351 nan 8.190 nan 0.000 0.446 30 I N 0.592 121.214 120.570 0.086 0.000 2.226 30 I HA -0.221 3.932 4.170 -0.028 0.000 0.245 30 I C 2.314 178.546 176.117 0.192 0.000 1.100 30 I CA 1.502 62.874 61.300 0.120 0.000 1.374 30 I CB -0.526 37.419 38.000 -0.093 0.000 1.057 30 I HN 0.378 nan 8.210 nan 0.000 0.413 31 N N 0.974 119.734 118.700 0.099 0.000 2.244 31 N HA -0.133 4.591 4.740 -0.028 0.000 0.183 31 N C 1.514 177.079 175.510 0.093 0.000 1.016 31 N CA 1.021 54.138 53.050 0.112 0.000 0.866 31 N CB -0.561 37.991 38.487 0.108 0.000 0.980 31 N HN 0.347 nan 8.380 nan 0.000 0.430 32 N N 0.074 118.790 118.700 0.028 0.000 2.331 32 N HA -0.077 4.646 4.740 -0.028 0.000 0.180 32 N C 1.225 176.732 175.510 -0.006 0.000 1.019 32 N CA 0.617 53.641 53.050 -0.042 0.000 0.881 32 N CB -0.197 38.193 38.487 -0.161 0.000 0.972 32 N HN 0.320 nan 8.380 nan 0.000 0.435 33 Y N 1.215 121.595 120.300 0.135 0.000 2.314 33 Y HA 0.117 4.651 4.550 -0.028 0.000 0.294 33 Y C 2.137 178.075 175.900 0.063 0.000 1.119 33 Y CA 0.731 58.914 58.100 0.138 0.000 1.179 33 Y CB -0.055 38.551 38.460 0.244 0.000 1.025 33 Y HN 0.097 nan 8.280 nan 0.000 0.541 34 Q N -0.244 119.717 119.800 0.270 0.000 2.425 34 Q HA 0.034 4.357 4.340 -0.028 0.000 0.204 34 Q C -0.020 176.045 176.000 0.109 0.000 0.933 34 Q CA 0.043 55.944 55.803 0.163 0.000 0.939 34 Q CB 0.419 29.293 28.738 0.226 0.000 1.044 34 Q HN 0.106 nan 8.270 nan 0.000 0.513 35 R N 1.106 121.668 120.500 0.103 0.000 3.422 35 R HA -0.151 4.172 4.340 -0.028 0.000 0.267 35 R C -0.472 175.868 176.300 0.067 0.000 1.074 35 R CA 0.971 57.113 56.100 0.070 0.000 0.718 35 R CB -2.173 28.159 30.300 0.053 0.000 1.157 35 R HN 0.457 nan 8.270 nan 0.000 0.440 36 R N -2.010 118.540 120.500 0.083 0.000 2.828 36 R HA 0.198 4.521 4.340 -0.028 0.000 0.280 36 R C -1.519 174.844 176.300 0.105 0.000 1.020 36 R CA -0.364 55.784 56.100 0.080 0.000 0.855 36 R CB 0.513 30.858 30.300 0.075 0.000 1.278 36 R HN 0.036 nan 8.270 nan 0.000 0.495 37 c N 2.376 121.038 118.600 0.103 0.000 2.256 37 c HA 0.376 4.929 4.570 -0.028 0.000 0.333 37 c C 0.720 174.911 174.090 0.169 0.000 1.183 37 c CA -0.457 55.968 56.329 0.158 0.000 1.692 37 c CB -0.281 42.299 42.510 0.116 0.000 2.274 37 c HN 0.649 nan 8.230 nan 0.000 0.509 38 K N 3.213 123.737 120.400 0.207 0.000 2.447 38 K HA -0.042 4.261 4.320 -0.028 0.000 0.281 38 K C 1.495 178.226 176.600 0.219 0.000 1.031 38 K CA 0.133 56.521 56.287 0.168 0.000 1.019 38 K CB 0.247 32.809 32.500 0.104 0.000 0.918 38 K HN 0.775 nan 8.250 nan 0.000 0.476 39 N N 2.800 121.578 118.700 0.131 0.000 2.149 39 N HA -0.199 4.524 4.740 -0.028 0.000 0.188 39 N C -0.308 175.283 175.510 0.135 0.000 1.019 39 N CA 1.344 54.451 53.050 0.096 0.000 0.857 39 N CB 0.274 38.799 38.487 0.064 0.000 0.997 39 N HN 0.724 nan 8.380 nan 0.000 0.426 40 Q N -0.854 119.016 119.800 0.117 0.000 2.472 40 Q HA 0.401 4.725 4.340 -0.028 0.000 0.281 40 Q C -1.979 173.980 176.000 -0.068 0.000 0.997 40 Q CA -1.046 54.771 55.803 0.023 0.000 0.828 40 Q CB 1.573 30.355 28.738 0.072 0.000 1.443 40 Q HN 0.037 nan 8.270 nan 0.000 0.390 41 N N -0.179 118.352 118.700 -0.281 0.000 2.555 41 N HA 0.380 5.103 4.740 -0.028 0.000 0.265 41 N C -1.939 173.353 175.510 -0.362 0.000 1.135 41 N CA -0.130 52.748 53.050 -0.288 0.000 0.925 41 N CB 2.773 41.000 38.487 -0.434 0.000 1.662 41 N HN 0.631 nan 8.380 nan 0.000 0.489 42 T N 2.654 117.111 114.554 -0.161 0.000 2.771 42 T HA 0.474 4.807 4.350 -0.028 0.000 0.281 42 T C -0.994 173.580 174.700 -0.211 0.000 0.982 42 T CA -0.045 62.024 62.100 -0.052 0.000 0.978 42 T CB 0.069 68.971 68.868 0.057 0.000 0.930 42 T HN 0.261 nan 8.240 nan 0.000 0.447 43 F N 2.998 122.923 119.950 -0.042 0.000 2.388 43 F HA 0.445 4.956 4.527 -0.026 0.000 0.358 43 F C 0.159 175.896 175.800 -0.105 0.000 1.122 43 F CA -1.084 56.856 58.000 -0.100 0.000 1.056 43 F CB 0.816 39.742 39.000 -0.123 0.000 1.155 43 F HN 0.263 nan 8.300 nan 0.000 0.461 44 L N 5.126 126.352 121.223 0.005 0.000 2.281 44 L HA 0.269 4.592 4.340 -0.028 0.000 0.285 44 L C 0.055 176.910 176.870 -0.025 0.000 1.074 44 L CA -0.414 54.374 54.840 -0.087 0.000 0.817 44 L CB 0.744 42.623 42.059 -0.300 0.000 1.168 44 L HN 0.526 nan 8.230 nan 0.000 0.434 45 L N 4.080 125.298 121.223 -0.008 0.000 2.391 45 L HA 0.209 4.532 4.340 -0.028 0.000 0.249 45 L C 0.350 177.225 176.870 0.008 0.000 1.308 45 L CA 0.267 55.108 54.840 0.001 0.000 1.209 45 L CB -0.370 41.688 42.059 -0.001 0.000 1.401 45 L HN 0.679 nan 8.230 nan 0.000 0.416 46 T N -0.729 113.832 114.554 0.012 0.000 2.754 46 T HA 0.464 4.797 4.350 -0.028 0.000 0.296 46 T C -0.183 174.553 174.700 0.060 0.000 1.205 46 T CA -0.329 61.794 62.100 0.039 0.000 1.009 46 T CB 1.871 70.771 68.868 0.054 0.000 1.368 46 T HN 0.402 nan 8.240 nan 0.000 0.509 47 T N -0.045 114.557 114.554 0.080 0.000 2.902 47 T HA 0.441 4.774 4.350 -0.028 0.000 0.280 47 T C 0.979 175.769 174.700 0.150 0.000 0.992 47 T CA -0.565 61.606 62.100 0.119 0.000 1.015 47 T CB 0.713 69.649 68.868 0.114 0.000 1.044 47 T HN 0.474 nan 8.240 nan 0.000 0.520 48 F N 1.592 121.574 119.950 0.055 0.000 2.134 48 F HA 0.089 4.601 4.527 -0.025 0.000 0.299 48 F C 2.570 178.338 175.800 -0.053 0.000 1.097 48 F CA 1.625 59.649 58.000 0.040 0.000 1.264 48 F CB -0.909 38.127 39.000 0.060 0.000 1.001 48 F HN 0.774 nan 8.300 nan 0.000 0.479 49 A N 0.406 123.285 122.820 0.098 0.000 1.908 49 A HA -0.239 4.064 4.320 -0.028 0.000 0.218 49 A C 2.047 179.582 177.584 -0.081 0.000 1.181 49 A CA 2.000 54.031 52.037 -0.011 0.000 0.627 49 A CB -0.929 18.166 19.000 0.159 0.000 0.818 49 A HN 0.484 nan 8.150 nan 0.000 0.445 50 N N 0.101 118.793 118.700 -0.012 0.000 2.166 50 N HA -0.114 4.609 4.740 -0.028 0.000 0.186 50 N C 1.629 177.127 175.510 -0.020 0.000 1.019 50 N CA 1.610 54.665 53.050 0.009 0.000 0.856 50 N CB -0.552 37.975 38.487 0.067 0.000 0.993 50 N HN 0.299 nan 8.380 nan 0.000 0.426 51 V N 0.356 120.222 119.914 -0.080 0.000 2.379 51 V HA -0.112 3.991 4.120 -0.028 0.000 0.245 51 V C 2.401 178.324 176.094 -0.285 0.000 1.044 51 V CA 0.912 63.154 62.300 -0.097 0.000 1.036 51 V CB -0.538 31.194 31.823 -0.151 0.000 0.664 51 V HN 0.046 nan 8.190 nan 0.000 0.453 52 V N 0.884 120.505 119.914 -0.489 0.000 2.332 52 V HA -0.273 3.830 4.120 -0.028 0.000 0.248 52 V C 2.370 178.296 176.094 -0.280 0.000 1.055 52 V CA 2.207 64.203 62.300 -0.505 0.000 1.038 52 V CB -0.814 30.569 31.823 -0.732 0.000 0.651 52 V HN 0.589 nan 8.190 nan 0.000 0.450 53 N N -0.072 118.518 118.700 -0.184 0.000 2.244 53 N HA -0.104 4.620 4.740 -0.028 0.000 0.183 53 N C 1.739 177.178 175.510 -0.118 0.000 1.016 53 N CA 1.195 54.180 53.050 -0.108 0.000 0.866 53 N CB -0.184 38.274 38.487 -0.047 0.000 0.980 53 N HN 0.365 nan 8.380 nan 0.000 0.430 54 V N 0.782 120.627 119.914 -0.116 0.000 2.490 54 V HA -0.211 3.893 4.120 -0.028 0.000 0.250 54 V C 2.313 178.284 176.094 -0.205 0.000 1.061 54 V CA 0.980 63.215 62.300 -0.108 0.000 1.064 54 V CB -0.540 31.242 31.823 -0.067 0.000 0.670 54 V HN 0.361 nan 8.190 nan 0.000 0.461 55 c N 0.822 119.230 118.600 -0.319 0.000 2.419 55 c HA -0.049 4.505 4.570 -0.028 0.000 0.283 55 c C 2.667 176.352 174.090 -0.674 0.000 1.373 55 c CA 0.802 56.749 56.329 -0.637 0.000 1.781 55 c CB -1.679 40.568 42.510 -0.437 0.000 1.886 55 c HN 0.684 nan 8.230 nan 0.000 0.520 56 G N 0.350 108.961 108.800 -0.315 0.000 2.712 56 G HA2 -0.019 3.924 3.960 -0.028 0.000 0.212 56 G HA3 -0.019 3.924 3.960 -0.028 0.000 0.212 56 G C 0.535 175.380 174.900 -0.092 0.000 1.142 56 G CA 0.067 45.062 45.100 -0.176 0.000 0.789 56 G HN 0.475 nan 8.290 nan 0.000 0.535 57 N N 1.113 119.771 118.700 -0.070 0.000 2.354 57 N HA 0.245 4.968 4.740 -0.028 0.000 0.246 57 N C -2.575 173.033 175.510 0.163 0.000 1.285 57 N CA -1.525 51.550 53.050 0.041 0.000 0.925 57 N CB 0.205 38.722 38.487 0.051 0.000 1.174 57 N HN -0.086 nan 8.380 nan 0.000 0.478 58 P HA 0.019 nan 4.420 nan 0.000 0.265 58 P C -0.568 176.783 177.300 0.086 0.000 1.187 58 P CA 0.241 63.391 63.100 0.083 0.000 0.766 58 P CB 0.325 32.035 31.700 0.015 0.000 0.820 59 N N 2.161 120.869 118.700 0.014 0.000 2.508 59 N HA 0.409 5.132 4.740 -0.028 0.000 0.264 59 N C 0.069 175.484 175.510 -0.158 0.000 1.216 59 N CA 0.190 53.128 53.050 -0.187 0.000 0.943 59 N CB 0.069 38.490 38.487 -0.111 0.000 1.113 59 N HN 0.410 nan 8.380 nan 0.000 0.447 60 M N -2.141 117.328 119.600 -0.217 0.000 2.622 60 M HA 0.521 4.984 4.480 -0.028 0.000 0.276 60 M C -0.946 175.280 176.300 -0.123 0.000 1.265 60 M CA -0.930 54.292 55.300 -0.129 0.000 0.850 60 M CB 1.450 33.994 32.600 -0.094 0.000 1.720 60 M HN 0.093 nan 8.290 nan 0.000 0.465 61 T N 1.312 115.818 114.554 -0.080 0.000 2.901 61 T HA 0.238 4.571 4.350 -0.028 0.000 0.301 61 T C -0.298 174.370 174.700 -0.052 0.000 1.012 61 T CA -0.164 61.898 62.100 -0.063 0.000 1.135 61 T CB -0.030 68.811 68.868 -0.046 0.000 0.936 61 T HN 0.661 nan 8.240 nan 0.000 0.539 62 c N 6.732 125.306 118.600 -0.044 0.000 2.627 62 c HA 0.164 4.717 4.570 -0.028 0.000 0.404 62 c C -0.552 173.535 174.090 -0.004 0.000 1.340 62 c CA -1.257 55.062 56.329 -0.018 0.000 1.758 62 c CB 0.034 42.543 42.510 -0.001 0.000 2.501 62 c HN 0.747 nan 8.230 nan 0.000 0.588 63 P HA -0.179 nan 4.420 nan 0.000 0.217 63 P C 1.709 179.017 177.300 0.014 0.000 1.151 63 P CA 2.054 65.158 63.100 0.007 0.000 0.849 63 P CB 0.059 31.766 31.700 0.011 0.000 0.787 64 S N -2.623 113.095 115.700 0.031 0.000 2.371 64 S HA -0.045 4.409 4.470 -0.028 0.000 0.224 64 S C 1.086 175.694 174.600 0.013 0.000 1.029 64 S CA 0.622 58.844 58.200 0.037 0.000 0.978 64 S CB -0.701 62.550 63.200 0.085 0.000 0.833 64 S HN -0.004 nan 8.310 nan 0.000 0.466 65 N N 1.653 120.354 118.700 0.001 0.000 2.531 65 N HA 0.222 4.945 4.740 -0.028 0.000 0.268 65 N C 0.129 175.627 175.510 -0.021 0.000 1.023 65 N CA -0.421 52.619 53.050 -0.018 0.000 0.896 65 N CB 1.665 40.129 38.487 -0.038 0.000 1.233 65 N HN 0.576 nan 8.380 nan 0.000 0.512 66 K N 0.638 121.027 120.400 -0.018 0.000 2.616 66 K HA -0.054 4.249 4.320 -0.028 0.000 0.192 66 K C 0.811 177.396 176.600 -0.025 0.000 1.031 66 K CA 1.222 57.497 56.287 -0.021 0.000 1.004 66 K CB -0.162 32.328 32.500 -0.017 0.000 0.810 66 K HN 0.413 nan 8.250 nan 0.000 0.497 67 T N -2.386 112.151 114.554 -0.028 0.000 3.023 67 T HA 0.224 4.558 4.350 -0.028 0.000 0.253 67 T C 0.394 175.073 174.700 -0.036 0.000 1.038 67 T CA -0.712 61.370 62.100 -0.030 0.000 0.962 67 T CB 0.216 69.068 68.868 -0.028 0.000 1.018 67 T HN -0.037 nan 8.240 nan 0.000 0.521 68 R N 1.561 122.036 120.500 -0.042 0.000 2.407 68 R HA 0.581 4.904 4.340 -0.028 0.000 0.303 68 R C -0.050 176.217 176.300 -0.056 0.000 0.981 68 R CA -0.636 55.435 56.100 -0.049 0.000 0.905 68 R CB 1.523 31.790 30.300 -0.056 0.000 1.099 68 R HN 0.075 nan 8.270 nan 0.000 0.459 69 K N 1.692 122.055 120.400 -0.062 0.000 2.564 69 K HA 0.101 4.404 4.320 -0.028 0.000 0.205 69 K C 0.078 176.607 176.600 -0.118 0.000 1.053 69 K CA 0.018 56.256 56.287 -0.082 0.000 1.072 69 K CB 0.177 32.641 32.500 -0.061 0.000 0.822 69 K HN 0.483 nan 8.250 nan 0.000 0.497 70 N N -0.417 118.218 118.700 -0.110 0.000 2.320 70 N HA 0.055 4.779 4.740 -0.028 0.000 0.237 70 N C -0.570 174.810 175.510 -0.217 0.000 1.129 70 N CA -0.358 52.625 53.050 -0.112 0.000 0.854 70 N CB -0.760 37.718 38.487 -0.015 0.000 1.083 70 N HN -0.038 nan 8.380 nan 0.000 0.504 71 c N 0.923 119.327 118.600 -0.325 0.000 2.351 71 c HA 0.500 5.053 4.570 -0.028 0.000 0.359 71 c C -0.156 173.547 174.090 -0.645 0.000 1.193 71 c CA -0.345 55.809 56.329 -0.291 0.000 2.270 71 c CB 0.380 42.819 42.510 -0.118 0.000 2.369 71 c HN 0.507 nan 8.230 nan 0.000 0.553 72 H N 0.740 119.795 119.070 -0.025 0.000 2.865 72 H HA 0.275 4.822 4.556 -0.015 0.000 0.362 72 H C -0.873 174.430 175.328 -0.041 0.000 1.114 72 H CA -0.416 55.615 56.048 -0.028 0.000 1.208 72 H CB 1.341 31.073 29.762 -0.049 0.000 1.727 72 H HN 0.690 nan 8.280 nan 0.000 0.534 73 H N 1.853 120.904 119.070 -0.031 0.000 2.548 73 H HA 0.035 4.570 4.556 -0.034 0.000 0.331 73 H C 0.856 176.075 175.328 -0.182 0.000 1.093 73 H CA 0.327 56.305 56.048 -0.116 0.000 1.367 73 H CB 1.397 31.083 29.762 -0.127 0.000 1.455 73 H HN 0.761 nan 8.280 nan 0.000 0.519 74 S N 2.840 118.232 115.700 -0.514 0.000 2.469 74 S HA -0.081 4.372 4.470 -0.028 0.000 0.238 74 S C 1.705 176.269 174.600 -0.061 0.000 0.998 74 S CA 0.891 58.784 58.200 -0.512 0.000 0.957 74 S CB -0.153 62.364 63.200 -1.139 0.000 0.764 74 S HN 1.002 nan 8.310 nan 0.000 0.514 75 G N 0.942 109.903 108.800 0.269 0.000 2.498 75 G HA2 -0.317 3.627 3.960 -0.028 0.000 0.229 75 G HA3 -0.317 3.627 3.960 -0.028 0.000 0.229 75 G C 0.343 175.439 174.900 0.326 0.000 1.156 75 G CA 0.611 45.842 45.100 0.219 0.000 0.680 75 G HN 1.714 nan 8.290 nan 0.000 0.512 76 S N -0.331 115.556 115.700 0.311 0.000 2.697 76 S HA 0.767 5.220 4.470 -0.028 0.000 0.289 76 S C -0.609 174.004 174.600 0.022 0.000 1.149 76 S CA -0.467 57.911 58.200 0.297 0.000 0.850 76 S CB 2.054 65.324 63.200 0.116 0.000 1.151 76 S HN 0.626 nan 8.310 nan 0.000 0.491 77 Q N 0.090 119.655 119.800 -0.391 0.000 2.312 77 Q HA 0.660 4.983 4.340 -0.028 0.000 0.236 77 Q C -0.352 175.549 176.000 -0.164 0.000 0.965 77 Q CA -0.901 54.581 55.803 -0.534 0.000 0.894 77 Q CB 1.478 29.800 28.738 -0.695 0.000 1.225 77 Q HN 0.739 nan 8.270 nan 0.000 0.478 78 V N -2.092 117.777 119.914 -0.075 0.000 3.049 78 V HA 0.623 4.727 4.120 -0.028 0.000 0.309 78 V C -2.888 173.199 176.094 -0.012 0.000 1.148 78 V CA -2.991 59.313 62.300 0.008 0.000 0.990 78 V CB 1.781 33.674 31.823 0.117 0.000 1.039 78 V HN 0.558 nan 8.190 nan 0.000 0.430 79 P HA 0.602 nan 4.420 nan 0.000 0.271 79 P C -1.124 176.176 177.300 0.001 0.000 1.218 79 P CA -0.036 63.059 63.100 -0.010 0.000 0.780 79 P CB 0.739 32.435 31.700 -0.007 0.000 0.901 80 L N 0.384 121.612 121.223 0.008 0.000 2.540 80 L HA 0.676 5.000 4.340 -0.028 0.000 0.256 80 L C -1.437 175.466 176.870 0.055 0.000 1.001 80 L CA -0.647 54.209 54.840 0.028 0.000 0.843 80 L CB 1.224 43.293 42.059 0.017 0.000 1.436 80 L HN 0.152 nan 8.230 nan 0.000 0.410 81 I N 1.227 121.856 120.570 0.097 0.000 2.436 81 I HA 0.431 4.584 4.170 -0.028 0.000 0.289 81 I C -1.173 175.051 176.117 0.179 0.000 1.010 81 I CA -0.527 60.843 61.300 0.118 0.000 1.098 81 I CB 1.752 39.805 38.000 0.087 0.000 1.266 81 I HN 0.748 nan 8.210 nan 0.000 0.434 82 H N 5.265 124.371 119.070 0.060 0.000 2.467 82 H HA 0.476 5.016 4.556 -0.026 0.000 0.326 82 H C -1.150 174.225 175.328 0.078 0.000 1.094 82 H CA -0.319 55.758 56.048 0.049 0.000 1.253 82 H CB 1.111 30.889 29.762 0.027 0.000 1.439 82 H HN 0.601 nan 8.280 nan 0.000 0.479 83 c N 5.664 124.029 118.600 -0.391 0.000 2.295 83 c HA 0.449 5.002 4.570 -0.028 0.000 0.331 83 c C -0.252 173.743 174.090 -0.157 0.000 1.280 83 c CA -0.909 55.320 56.329 -0.166 0.000 1.746 83 c CB -0.242 42.182 42.510 -0.144 0.000 2.328 83 c HN 0.787 nan 8.230 nan 0.000 0.521 84 N N 2.155 120.918 118.700 0.106 0.000 2.354 84 N HA 0.362 5.085 4.740 -0.028 0.000 0.287 84 N C -0.881 174.685 175.510 0.093 0.000 1.016 84 N CA -0.569 52.550 53.050 0.115 0.000 0.871 84 N CB 2.044 40.588 38.487 0.096 0.000 1.299 84 N HN 0.573 nan 8.380 nan 0.000 0.482 85 L N 2.587 123.747 121.223 -0.105 0.000 2.462 85 L HA 0.138 4.462 4.340 -0.028 0.000 0.272 85 L C 1.475 178.169 176.870 -0.294 0.000 1.166 85 L CA 0.900 55.387 54.840 -0.588 0.000 0.880 85 L CB 0.455 42.217 42.059 -0.496 0.000 1.142 85 L HN 0.720 nan 8.230 nan 0.000 0.473 86 T N -1.308 113.067 114.554 -0.300 0.000 2.964 86 T HA 0.190 4.524 4.350 -0.028 0.000 0.249 86 T C 0.536 175.156 174.700 -0.133 0.000 1.000 86 T CA 0.374 62.386 62.100 -0.146 0.000 0.992 86 T CB 0.043 68.864 68.868 -0.080 0.000 1.087 86 T HN 0.530 nan 8.240 nan 0.000 0.489 87 T N 3.514 117.959 114.554 -0.182 0.000 3.068 87 T HA 0.408 4.741 4.350 -0.028 0.000 0.364 87 T C -2.390 172.228 174.700 -0.137 0.000 1.161 87 T CA -1.012 61.016 62.100 -0.121 0.000 1.155 87 T CB 1.734 70.554 68.868 -0.080 0.000 1.060 87 T HN -0.090 nan 8.240 nan 0.000 0.513 88 P HA -0.118 nan 4.420 nan 0.000 0.217 88 P C 0.614 177.886 177.300 -0.047 0.000 1.148 88 P CA 0.836 63.886 63.100 -0.083 0.000 0.828 88 P CB 0.117 31.783 31.700 -0.056 0.000 0.783 89 S N -0.981 114.698 115.700 -0.035 0.000 3.371 89 S HA -0.130 4.323 4.470 -0.028 0.000 0.353 89 S C -1.338 173.258 174.600 -0.006 0.000 0.849 89 S CA 0.063 58.254 58.200 -0.016 0.000 1.356 89 S CB -0.934 62.261 63.200 -0.009 0.000 1.217 89 S HN 0.029 nan 8.310 nan 0.000 0.559 90 P HA -0.157 nan 4.420 nan 0.000 0.213 90 P C 0.625 177.929 177.300 0.006 0.000 1.176 90 P CA 1.489 64.590 63.100 0.001 0.000 0.919 90 P CB 0.145 31.845 31.700 0.000 0.000 0.791 91 Q N -0.429 119.374 119.800 0.005 0.000 2.205 91 Q HA 0.287 4.611 4.340 -0.028 0.000 0.249 91 Q C -0.403 175.602 176.000 0.008 0.000 0.948 91 Q CA -0.702 55.106 55.803 0.008 0.000 0.895 91 Q CB 0.053 28.795 28.738 0.006 0.000 1.249 91 Q HN 0.121 nan 8.270 nan 0.000 0.458 92 N N 2.418 121.124 118.700 0.010 0.000 2.522 92 N HA -0.169 4.555 4.740 -0.028 0.000 0.281 92 N C 0.409 175.929 175.510 0.017 0.000 1.267 92 N CA 0.484 53.541 53.050 0.011 0.000 0.675 92 N CB -0.482 38.009 38.487 0.008 0.000 0.890 92 N HN 0.750 nan 8.380 nan 0.000 0.542 93 I N -0.808 119.776 120.570 0.024 0.000 2.756 93 I HA -0.153 4.000 4.170 -0.028 0.000 0.262 93 I C 1.961 178.106 176.117 0.046 0.000 1.225 93 I CA 1.353 62.676 61.300 0.038 0.000 1.472 93 I CB -0.376 37.653 38.000 0.048 0.000 1.094 93 I HN 0.442 nan 8.210 nan 0.000 0.454 94 S N 0.894 116.612 115.700 0.030 0.000 2.515 94 S HA -0.031 4.423 4.470 -0.028 0.000 0.231 94 S C 1.341 175.961 174.600 0.033 0.000 0.987 94 S CA 0.789 59.006 58.200 0.028 0.000 0.936 94 S CB -0.619 62.588 63.200 0.011 0.000 0.766 94 S HN 0.497 nan 8.310 nan 0.000 0.528 95 N N 0.397 119.114 118.700 0.029 0.000 2.336 95 N HA 0.255 4.978 4.740 -0.028 0.000 0.189 95 N C -0.362 175.162 175.510 0.023 0.000 1.113 95 N CA -0.164 52.899 53.050 0.022 0.000 0.858 95 N CB -0.209 38.283 38.487 0.010 0.000 0.970 95 N HN 0.380 nan 8.380 nan 0.000 0.471 96 c N 1.761 120.386 118.600 0.042 0.000 2.662 96 c HA 0.273 4.826 4.570 -0.028 0.000 0.420 96 c C 0.860 174.985 174.090 0.059 0.000 1.314 96 c CA -0.424 55.916 56.329 0.018 0.000 1.963 96 c CB -0.403 42.141 42.510 0.056 0.000 2.686 96 c HN 0.319 nan 8.230 nan 0.000 0.609 97 R N 1.548 122.019 120.500 -0.049 0.000 2.778 97 R HA 0.679 5.002 4.340 -0.028 0.000 0.277 97 R C -1.610 174.629 176.300 -0.102 0.000 0.977 97 R CA -0.518 55.597 56.100 0.026 0.000 0.950 97 R CB 1.562 31.862 30.300 -0.001 0.000 1.165 97 R HN 0.648 nan 8.270 nan 0.000 0.474 98 Y N -0.560 119.737 120.300 -0.003 0.000 2.576 98 Y HA 0.606 5.138 4.550 -0.029 0.000 0.346 98 Y C -0.110 175.788 175.900 -0.004 0.000 1.018 98 Y CA -0.909 57.187 58.100 -0.006 0.000 1.050 98 Y CB 2.185 40.640 38.460 -0.008 0.000 1.280 98 Y HN 0.702 nan 8.280 nan 0.000 0.474 99 A N 1.659 124.573 122.820 0.158 0.000 2.294 99 A HA 0.761 5.064 4.320 -0.028 0.000 0.330 99 A C -1.144 176.504 177.584 0.107 0.000 1.133 99 A CA -0.722 51.373 52.037 0.098 0.000 0.836 99 A CB 1.050 20.089 19.000 0.066 0.000 1.190 99 A HN 0.621 nan 8.150 nan 0.000 0.492 100 Q N 0.493 120.338 119.800 0.076 0.000 2.356 100 Q HA 0.585 4.909 4.340 -0.028 0.000 0.270 100 Q C -1.579 174.464 176.000 0.071 0.000 1.058 100 Q CA -0.531 55.313 55.803 0.068 0.000 0.802 100 Q CB 1.548 30.311 28.738 0.043 0.000 1.303 100 Q HN 0.402 nan 8.270 nan 0.000 0.444 101 T N 4.589 119.201 114.554 0.097 0.000 2.833 101 T HA 0.472 4.806 4.350 -0.028 0.000 0.297 101 T C -2.577 172.174 174.700 0.086 0.000 1.015 101 T CA -1.189 60.969 62.100 0.095 0.000 0.963 101 T CB 1.468 70.414 68.868 0.129 0.000 0.955 101 T HN 0.442 nan 8.240 nan 0.000 0.449 102 P HA 0.709 nan 4.420 nan 0.000 0.284 102 P C -1.255 176.061 177.300 0.027 0.000 1.253 102 P CA -0.487 62.635 63.100 0.037 0.000 0.800 102 P CB 1.406 33.118 31.700 0.020 0.000 0.961 103 A N 2.697 125.528 122.820 0.018 0.000 2.566 103 A HA 0.583 4.886 4.320 -0.028 0.000 0.290 103 A C -1.605 175.969 177.584 -0.016 0.000 1.071 103 A CA -0.749 51.288 52.037 0.001 0.000 0.658 103 A CB 0.788 19.789 19.000 0.002 0.000 1.285 103 A HN 0.513 nan 8.150 nan 0.000 0.427 104 N N 0.210 118.886 118.700 -0.041 0.000 2.524 104 N HA 0.712 5.435 4.740 -0.028 0.000 0.261 104 N C -0.801 174.630 175.510 -0.132 0.000 0.998 104 N CA -0.054 52.949 53.050 -0.078 0.000 0.915 104 N CB 1.316 39.752 38.487 -0.085 0.000 1.187 104 N HN 0.672 nan 8.380 nan 0.000 0.507 105 M N 0.808 120.330 119.600 -0.131 0.000 2.667 105 M HA 0.555 5.018 4.480 -0.028 0.000 0.286 105 M C -0.954 175.232 176.300 -0.190 0.000 1.270 105 M CA -0.840 54.364 55.300 -0.160 0.000 0.826 105 M CB 1.622 34.209 32.600 -0.021 0.000 1.743 105 M HN 0.135 nan 8.290 nan 0.000 0.460 106 F N 0.594 120.548 119.950 0.008 0.000 2.370 106 F HA 0.556 5.072 4.527 -0.019 0.000 0.319 106 F C -0.260 175.493 175.800 -0.078 0.000 1.129 106 F CA -0.210 57.731 58.000 -0.098 0.000 1.109 106 F CB 0.637 39.542 39.000 -0.158 0.000 1.262 106 F HN 0.435 nan 8.300 nan 0.000 0.534 107 Y N -1.103 119.152 120.300 -0.074 0.000 2.581 107 Y HA 0.821 5.355 4.550 -0.027 0.000 0.345 107 Y C -1.563 174.218 175.900 -0.199 0.000 1.036 107 Y CA -1.889 56.141 58.100 -0.118 0.000 1.042 107 Y CB 1.175 39.590 38.460 -0.076 0.000 1.289 107 Y HN 0.391 nan 8.280 nan 0.000 0.471 108 I N 3.862 124.456 120.570 0.039 0.000 2.447 108 I HA 0.562 4.716 4.170 -0.028 0.000 0.287 108 I C -0.881 175.285 176.117 0.081 0.000 1.023 108 I CA -1.188 60.102 61.300 -0.018 0.000 1.083 108 I CB 2.021 40.001 38.000 -0.034 0.000 1.245 108 I HN 0.682 nan 8.210 nan 0.000 0.434 109 V N 2.750 122.730 119.914 0.109 0.000 2.769 109 V HA 0.931 5.034 4.120 -0.028 0.000 0.312 109 V C -0.040 176.090 176.094 0.059 0.000 1.061 109 V CA -0.693 61.647 62.300 0.067 0.000 0.931 109 V CB 1.679 33.532 31.823 0.049 0.000 1.010 109 V HN 0.740 nan 8.190 nan 0.000 0.433 110 A N 2.290 125.133 122.820 0.038 0.000 2.301 110 A HA 0.807 5.110 4.320 -0.028 0.000 0.312 110 A C -0.153 177.438 177.584 0.012 0.000 1.182 110 A CA -0.346 51.728 52.037 0.063 0.000 0.826 110 A CB 0.587 19.643 19.000 0.093 0.000 1.134 110 A HN 1.179 nan 8.150 nan 0.000 0.501 111 c N 1.352 119.994 118.600 0.071 0.000 2.707 111 c HA 0.864 5.417 4.570 -0.028 0.000 0.313 111 c C -0.505 173.601 174.090 0.027 0.000 1.209 111 c CA -0.695 55.631 56.329 -0.006 0.000 1.635 111 c CB 1.677 44.148 42.510 -0.066 0.000 2.206 111 c HN 0.936 nan 8.230 nan 0.000 0.485 112 D N 0.271 120.678 120.400 0.012 0.000 2.652 112 D HA 0.332 4.955 4.640 -0.028 0.000 0.285 112 D C -1.117 175.213 176.300 0.049 0.000 1.173 112 D CA -0.447 53.573 54.000 0.033 0.000 0.981 112 D CB 1.012 41.831 40.800 0.032 0.000 1.440 112 D HN 0.462 nan 8.370 nan 0.000 0.485 113 N N 0.683 119.419 118.700 0.059 0.000 2.453 113 N HA 0.105 4.829 4.740 -0.028 0.000 0.253 113 N C 0.397 175.968 175.510 0.102 0.000 1.252 113 N CA -0.097 52.995 53.050 0.071 0.000 0.917 113 N CB 0.821 39.346 38.487 0.062 0.000 1.117 113 N HN 0.337 nan 8.380 nan 0.000 0.442 114 R N 0.100 120.668 120.500 0.114 0.000 2.774 114 R HA 0.084 4.407 4.340 -0.028 0.000 0.269 114 R C -0.127 176.252 176.300 0.132 0.000 1.068 114 R CA -0.376 55.810 56.100 0.144 0.000 1.180 114 R CB 0.365 30.757 30.300 0.152 0.000 1.077 114 R HN 0.402 nan 8.270 nan 0.000 0.513 115 D N 1.422 121.909 120.400 0.144 0.000 2.363 115 D HA -0.058 4.565 4.640 -0.028 0.000 0.263 115 D C 0.660 177.011 176.300 0.086 0.000 1.258 115 D CA 0.129 54.200 54.000 0.118 0.000 0.907 115 D CB 1.059 41.925 40.800 0.110 0.000 1.107 115 D HN 0.498 nan 8.370 nan 0.000 0.495 116 Q N 3.495 123.338 119.800 0.072 0.000 2.133 116 Q HA -0.217 4.106 4.340 -0.028 0.000 0.208 116 Q C 1.582 177.607 176.000 0.041 0.000 0.991 116 Q CA 1.553 57.389 55.803 0.054 0.000 0.867 116 Q CB 0.010 28.776 28.738 0.046 0.000 0.911 116 Q HN 0.440 nan 8.270 nan 0.000 0.417 117 R N -0.410 120.111 120.500 0.035 0.000 2.140 117 R HA 0.104 4.427 4.340 -0.028 0.000 0.213 117 R C 2.052 178.361 176.300 0.016 0.000 1.059 117 R CA 0.872 56.984 56.100 0.020 0.000 1.000 117 R CB 0.155 30.461 30.300 0.011 0.000 0.910 117 R HN 0.145 nan 8.270 nan 0.000 0.455 118 R N -0.476 120.038 120.500 0.023 0.000 2.287 118 R HA 0.179 4.502 4.340 -0.028 0.000 0.197 118 R C -0.295 176.026 176.300 0.034 0.000 0.900 118 R CA -0.090 56.019 56.100 0.015 0.000 1.052 118 R CB 0.476 30.774 30.300 -0.004 0.000 1.117 118 R HN 0.091 nan 8.270 nan 0.000 0.568 119 D N 2.975 123.415 120.400 0.066 0.000 2.345 119 D HA 0.128 4.751 4.640 -0.028 0.000 0.247 119 D C -2.172 174.174 176.300 0.077 0.000 1.108 119 D CA -1.417 52.640 54.000 0.094 0.000 0.894 119 D CB 1.187 42.075 40.800 0.145 0.000 1.203 119 D HN -0.018 nan 8.370 nan 0.000 0.430 120 P HA 0.088 nan 4.420 nan 0.000 0.271 120 P C -1.953 175.372 177.300 0.042 0.000 1.216 120 P CA -1.114 62.010 63.100 0.039 0.000 0.771 120 P CB 0.587 32.297 31.700 0.017 0.000 0.864 121 P HA -0.188 nan 4.420 nan 0.000 0.226 121 P C 1.538 178.827 177.300 -0.018 0.000 1.146 121 P CA 1.115 64.224 63.100 0.014 0.000 0.773 121 P CB 0.118 31.819 31.700 0.003 0.000 0.772 122 Q N -0.347 119.397 119.800 -0.093 0.000 2.112 122 Q HA -0.174 4.149 4.340 -0.028 0.000 0.206 122 Q C -0.106 175.729 176.000 -0.274 0.000 0.987 122 Q CA 1.308 56.958 55.803 -0.256 0.000 0.858 122 Q CB -0.232 28.236 28.738 -0.450 0.000 0.905 122 Q HN 0.240 nan 8.270 nan 0.000 0.420 123 Y N 0.258 120.614 120.300 0.093 0.000 2.575 123 Y HA 0.288 4.822 4.550 -0.026 0.000 0.326 123 Y C -1.787 174.160 175.900 0.079 0.000 0.979 123 Y CA -2.927 55.233 58.100 0.099 0.000 1.286 123 Y CB 1.513 40.078 38.460 0.174 0.000 1.093 123 Y HN 0.155 nan 8.280 nan 0.000 0.501 124 P HA -0.078 nan 4.420 nan 0.000 0.220 124 P C 0.074 177.441 177.300 0.111 0.000 1.148 124 P CA 0.997 64.171 63.100 0.124 0.000 0.803 124 P CB 0.963 32.713 31.700 0.083 0.000 0.782 125 V N 1.570 121.546 119.914 0.104 0.000 2.487 125 V HA 0.357 4.460 4.120 -0.028 0.000 0.298 125 V C 0.150 176.240 176.094 -0.006 0.000 1.028 125 V CA -0.820 61.501 62.300 0.034 0.000 0.860 125 V CB 2.242 34.051 31.823 -0.023 0.000 0.991 125 V HN -0.072 nan 8.190 nan 0.000 0.427 126 V N 3.130 123.033 119.914 -0.017 0.000 3.007 126 V HA 0.775 4.878 4.120 -0.028 0.000 0.311 126 V C -2.820 173.169 176.094 -0.175 0.000 1.120 126 V CA -2.597 59.653 62.300 -0.082 0.000 0.980 126 V CB 2.425 34.332 31.823 0.141 0.000 1.033 126 V HN 0.659 nan 8.190 nan 0.000 0.429 127 P HA 0.264 nan 4.420 nan 0.000 0.276 127 P C 0.314 177.326 177.300 -0.480 0.000 1.230 127 P CA 0.161 62.880 63.100 -0.636 0.000 0.776 127 P CB 1.767 32.716 31.700 -1.252 0.000 0.888 128 V N -0.886 118.875 119.914 -0.255 0.000 3.451 128 V HA 0.377 4.480 4.120 -0.028 0.000 0.288 128 V C 0.098 176.353 176.094 0.268 0.000 1.502 128 V CA 0.317 62.674 62.300 0.095 0.000 1.026 128 V CB -0.959 30.915 31.823 0.085 0.000 0.840 128 V HN 0.669 nan 8.190 nan 0.000 0.437 129 H N -0.004 119.089 119.070 0.038 0.000 3.086 129 H HA 0.644 5.180 4.556 -0.033 0.000 0.353 129 H C -1.743 173.686 175.328 0.168 0.000 1.134 129 H CA -0.662 55.490 56.048 0.175 0.000 1.248 129 H CB 1.878 31.650 29.762 0.018 0.000 1.878 129 H HN 0.208 nan 8.280 nan 0.000 0.527 130 L N 4.501 125.435 121.223 -0.481 0.000 2.259 130 L HA 0.303 4.626 4.340 -0.028 0.000 0.288 130 L C 0.451 176.848 176.870 -0.789 0.000 1.051 130 L CA 0.351 54.909 54.840 -0.469 0.000 0.824 130 L CB 0.581 42.218 42.059 -0.703 0.000 1.206 130 L HN 0.910 nan 8.230 nan 0.000 0.429 131 D N 3.264 123.420 120.400 -0.406 0.000 2.213 131 D HA 0.086 4.710 4.640 -0.028 0.000 0.205 131 D C 0.431 176.686 176.300 -0.076 0.000 0.961 131 D CA 0.736 54.639 54.000 -0.162 0.000 0.853 131 D CB 0.401 41.225 40.800 0.039 0.000 0.967 131 D HN 0.584 nan 8.370 nan 0.000 0.496 132 R N -0.605 119.852 120.500 -0.071 0.000 2.753 132 R HA 0.323 4.646 4.340 -0.028 0.000 0.272 132 R C -1.823 174.471 176.300 -0.010 0.000 1.034 132 R CA -0.727 55.350 56.100 -0.037 0.000 0.869 132 R CB 0.625 30.920 30.300 -0.009 0.000 1.264 132 R HN 0.049 nan 8.270 nan 0.000 0.481 133 I N 0.870 121.434 120.570 -0.011 0.000 2.569 133 I HA 0.650 4.803 4.170 -0.028 0.000 0.296 133 I C -1.005 175.134 176.117 0.037 0.000 1.028 133 I CA -1.017 60.297 61.300 0.024 0.000 1.082 133 I CB 1.813 39.805 38.000 -0.014 0.000 1.264 133 I HN 0.425 nan 8.210 nan 0.000 0.429 134 I N 0.000 120.630 120.570 0.100 0.000 2.984 134 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 134 I CA 0.000 61.387 61.300 0.144 0.000 1.566 134 I CB 0.000 38.116 38.000 0.193 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494