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 2c01_1_X 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 0.000 176.128 176.300 -0.286 0.000 1.140 0 M CA 0.000 55.324 55.300 0.039 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 K N 0.488 120.510 120.400 -0.631 0.000 2.375 1 K HA 0.947 5.252 4.320 -0.024 0.000 0.249 1 K C -3.080 173.016 176.600 -0.841 0.000 0.942 1 K CA -1.507 53.946 56.287 -1.389 0.000 0.806 1 K CB 1.901 33.339 32.500 -1.770 0.000 1.227 1 K HN 0.421 nan 8.250 nan 0.000 0.430 2 P HA 0.066 nan 4.420 nan 0.000 0.269 2 P C -1.980 175.191 177.300 -0.215 0.000 1.215 2 P CA -1.303 61.612 63.100 -0.308 0.000 0.780 2 P CB 0.302 31.937 31.700 -0.108 0.000 0.898 3 P HA -0.185 nan 4.420 nan 0.000 0.222 3 P C 1.000 178.220 177.300 -0.134 0.000 1.147 3 P CA 1.323 64.335 63.100 -0.146 0.000 0.790 3 P CB 0.015 31.652 31.700 -0.106 0.000 0.780 4 Q N -0.591 119.129 119.800 -0.133 0.000 2.472 4 Q HA -0.009 4.316 4.340 -0.024 0.000 0.208 4 Q C -0.064 175.723 176.000 -0.355 0.000 0.958 4 Q CA 0.512 56.164 55.803 -0.252 0.000 0.932 4 Q CB -0.578 27.954 28.738 -0.344 0.000 1.007 4 Q HN 0.215 nan 8.270 nan 0.000 0.508 5 F N 1.978 121.779 119.950 -0.248 0.000 2.450 5 F HA 0.339 4.852 4.527 -0.023 0.000 0.332 5 F C 0.937 176.601 175.800 -0.226 0.000 1.093 5 F CA -0.729 57.154 58.000 -0.195 0.000 1.003 5 F CB 1.495 40.394 39.000 -0.169 0.000 1.151 5 F HN -0.121 nan 8.300 nan 0.000 0.474 6 T N -2.455 112.149 114.554 0.083 0.000 2.824 6 T HA 0.119 4.455 4.350 -0.024 0.000 0.277 6 T C 0.828 175.585 174.700 0.093 0.000 0.975 6 T CA -0.548 61.559 62.100 0.012 0.000 0.966 6 T CB 0.694 69.628 68.868 0.110 0.000 1.054 6 T HN 0.655 nan 8.240 nan 0.000 0.533 7 W N 0.281 121.710 121.300 0.215 0.000 2.363 7 W HA 0.053 4.703 4.660 -0.016 0.000 0.296 7 W C 2.869 179.594 176.519 0.343 0.000 1.212 7 W CA 0.768 58.277 57.345 0.273 0.000 1.260 7 W CB -0.594 28.988 29.460 0.203 0.000 1.131 7 W HN 0.901 nan 8.180 nan 0.000 0.530 8 A N 0.113 123.234 122.820 0.501 0.000 1.902 8 A HA -0.258 4.048 4.320 -0.024 0.000 0.217 8 A C 1.850 179.712 177.584 0.463 0.000 1.181 8 A CA 1.756 54.077 52.037 0.472 0.000 0.623 8 A CB -0.824 18.422 19.000 0.411 0.000 0.818 8 A HN 0.427 nan 8.150 nan 0.000 0.443 9 Q N -1.708 118.309 119.800 0.361 0.000 2.167 9 Q HA -0.166 4.160 4.340 -0.024 0.000 0.202 9 Q C 2.026 178.286 176.000 0.433 0.000 0.970 9 Q CA 1.283 57.287 55.803 0.335 0.000 0.855 9 Q CB -0.235 28.698 28.738 0.324 0.000 0.911 9 Q HN 0.914 nan 8.270 nan 0.000 0.438 10 W N 0.305 121.710 121.300 0.175 0.000 2.418 10 W HA -0.186 4.458 4.660 -0.026 0.000 0.292 10 W C 1.695 178.235 176.519 0.035 0.000 1.213 10 W CA 0.603 57.891 57.345 -0.094 0.000 1.283 10 W CB -0.099 29.281 29.460 -0.133 0.000 1.119 10 W HN 0.150 nan 8.180 nan 0.000 0.542 11 F N 1.935 121.969 119.950 0.139 0.000 2.134 11 F HA -0.242 4.269 4.527 -0.026 0.000 0.299 11 F C 2.492 178.307 175.800 0.025 0.000 1.097 11 F CA 2.574 60.631 58.000 0.096 0.000 1.264 11 F CB -0.751 38.416 39.000 0.278 0.000 1.001 11 F HN -0.097 nan 8.300 nan 0.000 0.479 12 E N -0.637 119.748 120.200 0.308 0.000 2.077 12 E HA -0.188 4.148 4.350 -0.024 0.000 0.193 12 E C 1.968 178.531 176.600 -0.062 0.000 0.989 12 E CA 1.764 58.278 56.400 0.189 0.000 0.800 12 E CB -0.190 29.587 29.700 0.127 0.000 0.746 12 E HN 0.403 nan 8.360 nan 0.000 0.452 13 T N 0.753 115.216 114.554 -0.151 0.000 2.821 13 T HA -0.121 4.215 4.350 -0.024 0.000 0.267 13 T C 1.765 176.182 174.700 -0.472 0.000 1.046 13 T CA 1.225 63.181 62.100 -0.240 0.000 1.139 13 T CB -0.065 68.633 68.868 -0.283 0.000 0.871 13 T HN 0.256 nan 8.240 nan 0.000 0.454 14 Q N -0.429 118.825 119.800 -0.909 0.000 2.212 14 Q HA 0.009 4.334 4.340 -0.024 0.000 0.199 14 Q C 1.451 176.697 176.000 -1.257 0.000 0.950 14 Q CA 0.823 55.897 55.803 -1.215 0.000 0.863 14 Q CB 0.205 27.909 28.738 -1.724 0.000 0.944 14 Q HN 0.637 nan 8.270 nan 0.000 0.465 15 H N -1.689 116.974 119.070 -0.678 0.000 3.058 15 H HA 0.217 4.761 4.556 -0.021 0.000 0.266 15 H C 1.181 176.345 175.328 -0.273 0.000 1.135 15 H CA 0.050 55.713 56.048 -0.641 0.000 1.174 15 H CB 1.361 30.507 29.762 -1.027 0.000 1.581 15 H HN 0.116 nan 8.280 nan 0.000 0.553 16 I N 0.247 120.800 120.570 -0.027 0.000 3.873 16 I HA 0.019 4.174 4.170 -0.024 0.000 0.284 16 I C 0.186 176.357 176.117 0.090 0.000 1.186 16 I CA 0.278 61.626 61.300 0.079 0.000 1.362 16 I CB -0.262 37.835 38.000 0.162 0.000 1.432 16 I HN -0.053 nan 8.210 nan 0.000 0.454 17 N N 2.850 121.589 118.700 0.066 0.000 2.968 17 N HA 0.149 4.875 4.740 -0.024 0.000 0.271 17 N C -0.014 175.448 175.510 -0.080 0.000 1.174 17 N CA 0.175 53.230 53.050 0.009 0.000 1.096 17 N CB 0.215 38.713 38.487 0.019 0.000 1.403 17 N HN 0.264 nan 8.380 nan 0.000 0.522 18 M N 1.549 120.997 119.600 -0.253 0.000 2.341 18 M HA 0.009 4.474 4.480 -0.024 0.000 0.336 18 M C 1.170 177.230 176.300 -0.400 0.000 1.489 18 M CA -0.021 54.842 55.300 -0.728 0.000 1.278 18 M CB 0.266 32.297 32.600 -0.947 0.000 1.657 18 M HN 0.373 nan 8.290 nan 0.000 0.455 19 T N 0.285 114.656 114.554 -0.304 0.000 3.025 19 T HA 0.000 4.336 4.350 -0.024 0.000 0.270 19 T C 0.642 175.241 174.700 -0.168 0.000 1.126 19 T CA 0.711 62.708 62.100 -0.173 0.000 1.105 19 T CB -0.098 68.707 68.868 -0.104 0.000 0.884 19 T HN 0.559 nan 8.240 nan 0.000 0.522 20 S N -0.873 114.687 115.700 -0.234 0.000 2.537 20 S HA 0.327 4.782 4.470 -0.024 0.000 0.270 20 S C 0.095 174.564 174.600 -0.218 0.000 1.142 20 S CA -0.804 57.289 58.200 -0.178 0.000 0.870 20 S CB 1.872 64.989 63.200 -0.139 0.000 1.112 20 S HN 0.252 nan 8.310 nan 0.000 0.466 21 Q N 0.936 120.646 119.800 -0.150 0.000 2.472 21 Q HA 0.102 4.427 4.340 -0.024 0.000 0.208 21 Q C -0.109 175.823 176.000 -0.114 0.000 0.958 21 Q CA 0.588 56.309 55.803 -0.137 0.000 0.932 21 Q CB 0.167 28.854 28.738 -0.086 0.000 1.007 21 Q HN 0.492 nan 8.270 nan 0.000 0.508 22 Q N -0.380 119.356 119.800 -0.107 0.000 2.278 22 Q HA 0.096 4.421 4.340 -0.024 0.000 0.257 22 Q C 0.611 176.559 176.000 -0.088 0.000 0.928 22 Q CA -0.130 55.632 55.803 -0.069 0.000 0.932 22 Q CB 1.612 30.324 28.738 -0.044 0.000 1.221 22 Q HN 0.221 nan 8.270 nan 0.000 0.434 23 c N 1.633 120.204 118.600 -0.048 0.000 2.413 23 c HA -0.145 4.410 4.570 -0.024 0.000 0.276 23 c C 2.468 176.511 174.090 -0.079 0.000 1.248 23 c CA 1.285 57.578 56.329 -0.060 0.000 1.742 23 c CB -0.429 42.090 42.510 0.016 0.000 2.017 23 c HN 0.845 nan 8.230 nan 0.000 0.481 24 T N 1.437 116.018 114.554 0.046 0.000 2.665 24 T HA -0.166 4.170 4.350 -0.024 0.000 0.268 24 T C 1.604 176.314 174.700 0.016 0.000 1.035 24 T CA 1.667 63.839 62.100 0.119 0.000 1.151 24 T CB -0.372 68.570 68.868 0.124 0.000 0.862 24 T HN 0.552 nan 8.240 nan 0.000 0.438 25 N N 1.262 119.945 118.700 -0.028 0.000 2.135 25 N HA 0.038 4.764 4.740 -0.024 0.000 0.186 25 N C 2.225 177.679 175.510 -0.092 0.000 1.027 25 N CA 1.233 54.252 53.050 -0.051 0.000 0.849 25 N CB -0.546 37.907 38.487 -0.057 0.000 1.002 25 N HN 0.404 nan 8.380 nan 0.000 0.425 26 A N 1.559 124.288 122.820 -0.152 0.000 1.933 26 A HA -0.073 4.233 4.320 -0.024 0.000 0.218 26 A C 2.135 179.661 177.584 -0.096 0.000 1.175 26 A CA 1.200 53.110 52.037 -0.211 0.000 0.628 26 A CB -0.316 18.398 19.000 -0.476 0.000 0.814 26 A HN 0.100 nan 8.150 nan 0.000 0.444 27 M N -0.235 119.276 119.600 -0.148 0.000 2.460 27 M HA -0.115 4.351 4.480 -0.024 0.000 0.263 27 M C 2.024 178.268 176.300 -0.093 0.000 1.071 27 M CA 0.961 56.130 55.300 -0.217 0.000 1.096 27 M CB -1.338 30.802 32.600 -0.766 0.000 1.408 27 M HN 0.548 nan 8.290 nan 0.000 0.463 28 Q N -0.480 119.289 119.800 -0.051 0.000 2.135 28 Q HA -0.136 4.190 4.340 -0.024 0.000 0.204 28 Q C 2.184 178.168 176.000 -0.028 0.000 0.981 28 Q CA 1.354 57.147 55.803 -0.017 0.000 0.856 28 Q CB -0.256 28.469 28.738 -0.021 0.000 0.902 28 Q HN 0.349 nan 8.270 nan 0.000 0.425 29 V N 0.662 120.562 119.914 -0.023 0.000 2.261 29 V HA -0.267 3.838 4.120 -0.024 0.000 0.246 29 V C 2.071 178.222 176.094 0.094 0.000 1.047 29 V CA 1.611 63.910 62.300 -0.002 0.000 1.015 29 V CB -0.426 31.433 31.823 0.060 0.000 0.642 29 V HN 0.255 nan 8.190 nan 0.000 0.446 30 I N 0.861 121.481 120.570 0.083 0.000 2.179 30 I HA -0.189 3.967 4.170 -0.024 0.000 0.242 30 I C 2.213 178.444 176.117 0.191 0.000 1.088 30 I CA 1.504 62.873 61.300 0.114 0.000 1.357 30 I CB -0.905 37.038 38.000 -0.096 0.000 1.051 30 I HN 0.307 nan 8.210 nan 0.000 0.409 31 N N 0.680 119.438 118.700 0.096 0.000 2.142 31 N HA -0.143 4.583 4.740 -0.024 0.000 0.186 31 N C 1.592 177.154 175.510 0.087 0.000 1.023 31 N CA 1.077 54.190 53.050 0.104 0.000 0.852 31 N CB -0.620 37.925 38.487 0.097 0.000 0.998 31 N HN 0.368 nan 8.380 nan 0.000 0.424 32 N N 0.153 118.868 118.700 0.024 0.000 2.244 32 N HA -0.105 4.620 4.740 -0.024 0.000 0.183 32 N C 1.368 176.871 175.510 -0.012 0.000 1.016 32 N CA 0.719 53.742 53.050 -0.045 0.000 0.866 32 N CB -0.304 38.087 38.487 -0.161 0.000 0.980 32 N HN 0.340 nan 8.380 nan 0.000 0.430 33 Y N 1.249 121.621 120.300 0.120 0.000 2.286 33 Y HA 0.092 4.628 4.550 -0.024 0.000 0.293 33 Y C 2.177 178.099 175.900 0.036 0.000 1.124 33 Y CA 0.770 58.939 58.100 0.115 0.000 1.178 33 Y CB -0.131 38.456 38.460 0.210 0.000 1.010 33 Y HN 0.119 nan 8.280 nan 0.000 0.536 34 Q N -0.258 119.687 119.800 0.241 0.000 2.424 34 Q HA 0.018 4.344 4.340 -0.024 0.000 0.204 34 Q C -0.002 176.050 176.000 0.087 0.000 0.933 34 Q CA 0.104 55.985 55.803 0.130 0.000 0.929 34 Q CB 0.387 29.239 28.738 0.189 0.000 1.037 34 Q HN 0.118 nan 8.270 nan 0.000 0.511 35 R N 0.975 121.527 120.500 0.087 0.000 3.531 35 R HA -0.144 4.182 4.340 -0.024 0.000 0.280 35 R C -0.490 175.843 176.300 0.056 0.000 1.130 35 R CA 0.963 57.098 56.100 0.058 0.000 0.757 35 R CB -2.198 28.127 30.300 0.042 0.000 1.218 35 R HN 0.445 nan 8.270 nan 0.000 0.454 36 R N -2.003 118.540 120.500 0.071 0.000 2.828 36 R HA 0.201 4.527 4.340 -0.024 0.000 0.280 36 R C -1.491 174.865 176.300 0.094 0.000 1.020 36 R CA -0.370 55.772 56.100 0.070 0.000 0.855 36 R CB 0.474 30.812 30.300 0.064 0.000 1.278 36 R HN 0.033 nan 8.270 nan 0.000 0.495 37 c N 2.454 121.110 118.600 0.094 0.000 2.256 37 c HA 0.367 4.923 4.570 -0.024 0.000 0.333 37 c C 0.753 174.938 174.090 0.158 0.000 1.183 37 c CA -0.438 55.980 56.329 0.148 0.000 1.692 37 c CB -0.431 42.143 42.510 0.108 0.000 2.274 37 c HN 0.654 nan 8.230 nan 0.000 0.509 38 K N 3.266 123.778 120.400 0.188 0.000 2.484 38 K HA -0.046 4.259 4.320 -0.024 0.000 0.280 38 K C 1.494 178.214 176.600 0.200 0.000 1.013 38 K CA 0.132 56.509 56.287 0.150 0.000 1.029 38 K CB 0.265 32.817 32.500 0.087 0.000 0.902 38 K HN 0.777 nan 8.250 nan 0.000 0.481 39 N N 2.685 121.457 118.700 0.121 0.000 2.104 39 N HA -0.196 4.530 4.740 -0.024 0.000 0.190 39 N C -0.254 175.333 175.510 0.128 0.000 1.024 39 N CA 1.372 54.478 53.050 0.094 0.000 0.853 39 N CB 0.275 38.799 38.487 0.061 0.000 1.008 39 N HN 0.733 nan 8.380 nan 0.000 0.424 40 Q N -0.772 119.085 119.800 0.095 0.000 2.482 40 Q HA 0.432 4.758 4.340 -0.024 0.000 0.286 40 Q C -1.935 174.003 176.000 -0.103 0.000 1.007 40 Q CA -1.040 54.759 55.803 -0.007 0.000 0.801 40 Q CB 1.755 30.517 28.738 0.041 0.000 1.455 40 Q HN 0.042 nan 8.270 nan 0.000 0.398 41 N N -0.282 118.222 118.700 -0.327 0.000 2.555 41 N HA 0.384 5.110 4.740 -0.024 0.000 0.265 41 N C -1.953 173.320 175.510 -0.395 0.000 1.135 41 N CA -0.139 52.717 53.050 -0.325 0.000 0.925 41 N CB 2.773 40.987 38.487 -0.455 0.000 1.662 41 N HN 0.640 nan 8.380 nan 0.000 0.489 42 T N 2.471 116.907 114.554 -0.197 0.000 2.794 42 T HA 0.506 4.841 4.350 -0.024 0.000 0.280 42 T C -1.060 173.479 174.700 -0.269 0.000 0.987 42 T CA -0.079 61.973 62.100 -0.080 0.000 0.993 42 T CB 0.146 69.042 68.868 0.047 0.000 0.939 42 T HN 0.260 nan 8.240 nan 0.000 0.449 43 F N 2.730 122.656 119.950 -0.040 0.000 2.426 43 F HA 0.472 4.986 4.527 -0.022 0.000 0.348 43 F C 0.094 175.837 175.800 -0.095 0.000 1.124 43 F CA -1.098 56.848 58.000 -0.091 0.000 1.008 43 F CB 0.932 39.866 39.000 -0.110 0.000 1.139 43 F HN 0.245 nan 8.300 nan 0.000 0.452 44 L N 4.942 126.176 121.223 0.018 0.000 2.290 44 L HA 0.309 4.634 4.340 -0.024 0.000 0.284 44 L C -0.021 176.849 176.870 -0.000 0.000 1.078 44 L CA -0.489 54.312 54.840 -0.065 0.000 0.815 44 L CB 0.875 42.778 42.059 -0.261 0.000 1.162 44 L HN 0.535 nan 8.230 nan 0.000 0.435 45 L N 3.919 125.148 121.223 0.011 0.000 2.423 45 L HA 0.234 4.559 4.340 -0.024 0.000 0.249 45 L C 0.324 177.209 176.870 0.025 0.000 1.276 45 L CA 0.230 55.080 54.840 0.017 0.000 1.199 45 L CB -0.306 41.759 42.059 0.010 0.000 1.407 45 L HN 0.674 nan 8.230 nan 0.000 0.410 46 T N -0.737 113.837 114.554 0.032 0.000 2.754 46 T HA 0.493 4.829 4.350 -0.024 0.000 0.296 46 T C -0.241 174.503 174.700 0.073 0.000 1.205 46 T CA -0.319 61.815 62.100 0.055 0.000 1.009 46 T CB 1.933 70.846 68.868 0.075 0.000 1.368 46 T HN 0.388 nan 8.240 nan 0.000 0.509 47 T N -0.057 114.551 114.554 0.089 0.000 2.934 47 T HA 0.461 4.796 4.350 -0.024 0.000 0.283 47 T C 0.973 175.764 174.700 0.152 0.000 1.005 47 T CA -0.604 61.571 62.100 0.125 0.000 1.041 47 T CB 0.835 69.773 68.868 0.117 0.000 1.042 47 T HN 0.477 nan 8.240 nan 0.000 0.505 48 F N 1.789 121.773 119.950 0.056 0.000 2.126 48 F HA 0.045 4.559 4.527 -0.022 0.000 0.299 48 F C 2.544 178.306 175.800 -0.064 0.000 1.096 48 F CA 1.768 59.787 58.000 0.032 0.000 1.255 48 F CB -0.889 38.138 39.000 0.045 0.000 0.997 48 F HN 0.783 nan 8.300 nan 0.000 0.479 49 A N 0.320 123.184 122.820 0.074 0.000 1.933 49 A HA -0.228 4.078 4.320 -0.024 0.000 0.218 49 A C 2.055 179.589 177.584 -0.083 0.000 1.175 49 A CA 1.951 53.977 52.037 -0.018 0.000 0.628 49 A CB -0.897 18.200 19.000 0.163 0.000 0.814 49 A HN 0.484 nan 8.150 nan 0.000 0.444 50 N N 0.136 118.826 118.700 -0.016 0.000 2.120 50 N HA -0.114 4.612 4.740 -0.024 0.000 0.188 50 N C 1.644 177.138 175.510 -0.027 0.000 1.024 50 N CA 1.610 54.664 53.050 0.006 0.000 0.852 50 N CB -0.585 37.941 38.487 0.065 0.000 1.003 50 N HN 0.283 nan 8.380 nan 0.000 0.424 51 V N 0.471 120.333 119.914 -0.087 0.000 2.358 51 V HA -0.126 3.980 4.120 -0.024 0.000 0.246 51 V C 2.401 178.321 176.094 -0.290 0.000 1.047 51 V CA 0.968 63.203 62.300 -0.108 0.000 1.035 51 V CB -0.544 31.184 31.823 -0.158 0.000 0.658 51 V HN 0.054 nan 8.190 nan 0.000 0.452 52 V N 0.820 120.435 119.914 -0.499 0.000 2.332 52 V HA -0.268 3.838 4.120 -0.024 0.000 0.248 52 V C 2.360 178.291 176.094 -0.272 0.000 1.055 52 V CA 2.176 64.174 62.300 -0.504 0.000 1.038 52 V CB -0.818 30.578 31.823 -0.712 0.000 0.651 52 V HN 0.585 nan 8.190 nan 0.000 0.450 53 N N -0.069 118.525 118.700 -0.177 0.000 2.244 53 N HA -0.101 4.624 4.740 -0.024 0.000 0.183 53 N C 1.732 177.178 175.510 -0.107 0.000 1.016 53 N CA 1.145 54.135 53.050 -0.100 0.000 0.866 53 N CB -0.208 38.254 38.487 -0.042 0.000 0.980 53 N HN 0.363 nan 8.380 nan 0.000 0.430 54 V N 0.728 120.580 119.914 -0.103 0.000 2.490 54 V HA -0.215 3.891 4.120 -0.024 0.000 0.250 54 V C 2.292 178.278 176.094 -0.180 0.000 1.061 54 V CA 0.991 63.238 62.300 -0.089 0.000 1.064 54 V CB -0.548 31.253 31.823 -0.036 0.000 0.670 54 V HN 0.359 nan 8.190 nan 0.000 0.461 55 c N 0.842 119.263 118.600 -0.298 0.000 2.422 55 c HA -0.052 4.504 4.570 -0.024 0.000 0.286 55 c C 2.623 176.333 174.090 -0.633 0.000 1.412 55 c CA 0.811 56.777 56.329 -0.605 0.000 1.786 55 c CB -1.696 40.556 42.510 -0.430 0.000 1.835 55 c HN 0.684 nan 8.230 nan 0.000 0.533 56 G N 0.273 108.898 108.800 -0.291 0.000 2.813 56 G HA2 -0.001 3.944 3.960 -0.024 0.000 0.209 56 G HA3 -0.001 3.944 3.960 -0.024 0.000 0.209 56 G C 0.471 175.328 174.900 -0.072 0.000 1.150 56 G CA 0.031 45.036 45.100 -0.158 0.000 0.785 56 G HN 0.468 nan 8.290 nan 0.000 0.535 57 N N 1.087 119.760 118.700 -0.045 0.000 2.381 57 N HA 0.272 4.998 4.740 -0.024 0.000 0.254 57 N C -2.583 173.036 175.510 0.181 0.000 1.264 57 N CA -1.629 51.456 53.050 0.058 0.000 0.942 57 N CB 0.299 38.824 38.487 0.064 0.000 1.190 57 N HN -0.095 nan 8.380 nan 0.000 0.495 58 P HA 0.012 nan 4.420 nan 0.000 0.265 58 P C -0.578 176.769 177.300 0.077 0.000 1.187 58 P CA 0.240 63.391 63.100 0.085 0.000 0.766 58 P CB 0.327 32.037 31.700 0.015 0.000 0.820 59 N N 2.024 120.724 118.700 0.000 0.000 2.508 59 N HA 0.430 5.156 4.740 -0.024 0.000 0.264 59 N C 0.072 175.480 175.510 -0.169 0.000 1.216 59 N CA 0.139 53.063 53.050 -0.210 0.000 0.943 59 N CB 0.084 38.501 38.487 -0.117 0.000 1.113 59 N HN 0.425 nan 8.380 nan 0.000 0.447 60 M N -2.143 117.323 119.600 -0.224 0.000 2.622 60 M HA 0.510 4.975 4.480 -0.024 0.000 0.276 60 M C -1.033 175.197 176.300 -0.117 0.000 1.265 60 M CA -0.899 54.325 55.300 -0.128 0.000 0.850 60 M CB 1.446 33.992 32.600 -0.091 0.000 1.720 60 M HN 0.115 nan 8.290 nan 0.000 0.465 61 T N 1.396 115.907 114.554 -0.073 0.000 2.916 61 T HA 0.226 4.561 4.350 -0.024 0.000 0.303 61 T C -0.281 174.396 174.700 -0.040 0.000 1.025 61 T CA -0.112 61.955 62.100 -0.054 0.000 1.142 61 T CB -0.091 68.754 68.868 -0.038 0.000 0.947 61 T HN 0.654 nan 8.240 nan 0.000 0.544 62 c N 6.744 125.328 118.600 -0.027 0.000 2.566 62 c HA 0.172 4.727 4.570 -0.024 0.000 0.393 62 c C -0.568 173.532 174.090 0.017 0.000 1.309 62 c CA -1.260 55.074 56.329 0.008 0.000 1.801 62 c CB 0.083 42.613 42.510 0.033 0.000 2.493 62 c HN 0.745 nan 8.230 nan 0.000 0.575 63 P HA -0.164 nan 4.420 nan 0.000 0.217 63 P C 1.661 178.977 177.300 0.028 0.000 1.148 63 P CA 1.901 65.013 63.100 0.019 0.000 0.828 63 P CB 0.060 31.772 31.700 0.019 0.000 0.783 64 S N -3.050 112.682 115.700 0.053 0.000 2.414 64 S HA -0.018 4.437 4.470 -0.024 0.000 0.227 64 S C 1.003 175.617 174.600 0.025 0.000 1.022 64 S CA 0.444 58.676 58.200 0.055 0.000 0.958 64 S CB -0.557 62.710 63.200 0.111 0.000 0.797 64 S HN -0.001 nan 8.310 nan 0.000 0.493 65 N N 0.791 119.499 118.700 0.013 0.000 2.540 65 N HA 0.309 5.034 4.740 -0.024 0.000 0.275 65 N C -0.382 175.119 175.510 -0.015 0.000 1.053 65 N CA -0.310 52.733 53.050 -0.012 0.000 0.876 65 N CB 1.604 40.069 38.487 -0.038 0.000 1.284 65 N HN 0.198 nan 8.380 nan 0.000 0.518 66 K N 0.222 120.614 120.400 -0.014 0.000 2.519 66 K HA -0.061 4.244 4.320 -0.024 0.000 0.196 66 K C 1.338 177.925 176.600 -0.022 0.000 1.041 66 K CA 1.273 57.550 56.287 -0.017 0.000 0.954 66 K CB 0.140 32.632 32.500 -0.013 0.000 0.774 66 K HN 0.586 nan 8.250 nan 0.000 0.480 67 T N -1.847 112.691 114.554 -0.026 0.000 3.040 67 T HA 0.146 4.482 4.350 -0.024 0.000 0.250 67 T C 0.565 175.244 174.700 -0.036 0.000 1.058 67 T CA -0.488 61.595 62.100 -0.029 0.000 0.988 67 T CB 0.287 69.138 68.868 -0.028 0.000 0.993 67 T HN -0.155 nan 8.240 nan 0.000 0.519 68 R N 1.438 121.913 120.500 -0.040 0.000 2.407 68 R HA 0.576 4.902 4.340 -0.024 0.000 0.303 68 R C -0.105 176.165 176.300 -0.050 0.000 0.981 68 R CA -0.640 55.431 56.100 -0.048 0.000 0.905 68 R CB 1.556 31.820 30.300 -0.059 0.000 1.099 68 R HN 0.065 nan 8.270 nan 0.000 0.459 69 K N 1.634 122.000 120.400 -0.057 0.000 2.564 69 K HA 0.097 4.402 4.320 -0.024 0.000 0.205 69 K C 0.104 176.639 176.600 -0.108 0.000 1.053 69 K CA 0.001 56.243 56.287 -0.076 0.000 1.072 69 K CB 0.146 32.611 32.500 -0.058 0.000 0.822 69 K HN 0.485 nan 8.250 nan 0.000 0.497 70 N N -0.411 118.233 118.700 -0.092 0.000 2.320 70 N HA 0.051 4.777 4.740 -0.024 0.000 0.237 70 N C -0.572 174.844 175.510 -0.157 0.000 1.129 70 N CA -0.347 52.655 53.050 -0.080 0.000 0.854 70 N CB -0.742 37.745 38.487 0.000 0.000 1.083 70 N HN -0.028 nan 8.380 nan 0.000 0.504 71 c N 0.887 119.318 118.600 -0.282 0.000 2.351 71 c HA 0.513 5.068 4.570 -0.024 0.000 0.359 71 c C -0.204 173.511 174.090 -0.625 0.000 1.193 71 c CA -0.396 55.782 56.329 -0.251 0.000 2.270 71 c CB 0.424 42.883 42.510 -0.084 0.000 2.369 71 c HN 0.505 nan 8.230 nan 0.000 0.553 72 H N 0.759 119.827 119.070 -0.003 0.000 2.865 72 H HA 0.264 4.813 4.556 -0.011 0.000 0.362 72 H C -0.878 174.440 175.328 -0.017 0.000 1.114 72 H CA -0.420 55.623 56.048 -0.008 0.000 1.208 72 H CB 1.299 31.044 29.762 -0.029 0.000 1.727 72 H HN 0.695 nan 8.280 nan 0.000 0.534 73 H N 1.928 120.988 119.070 -0.017 0.000 2.548 73 H HA 0.028 4.566 4.556 -0.031 0.000 0.331 73 H C 0.887 176.113 175.328 -0.168 0.000 1.093 73 H CA 0.429 56.416 56.048 -0.103 0.000 1.367 73 H CB 1.404 31.093 29.762 -0.122 0.000 1.455 73 H HN 0.766 nan 8.280 nan 0.000 0.519 74 S N 2.927 118.329 115.700 -0.497 0.000 2.442 74 S HA -0.086 4.370 4.470 -0.024 0.000 0.236 74 S C 1.733 176.299 174.600 -0.056 0.000 1.007 74 S CA 0.951 58.837 58.200 -0.522 0.000 0.965 74 S CB -0.193 62.287 63.200 -1.200 0.000 0.773 74 S HN 1.008 nan 8.310 nan 0.000 0.504 75 G N 1.078 110.062 108.800 0.305 0.000 2.708 75 G HA2 -0.329 3.617 3.960 -0.024 0.000 0.229 75 G HA3 -0.329 3.617 3.960 -0.024 0.000 0.229 75 G C 0.366 175.474 174.900 0.346 0.000 1.236 75 G CA 0.626 45.868 45.100 0.237 0.000 0.749 75 G HN 1.703 nan 8.290 nan 0.000 0.515 76 S N 0.162 116.038 115.700 0.293 0.000 2.638 76 S HA 0.777 5.233 4.470 -0.024 0.000 0.302 76 S C -0.466 174.146 174.600 0.020 0.000 1.096 76 S CA -0.428 57.925 58.200 0.255 0.000 0.953 76 S CB 2.290 65.547 63.200 0.096 0.000 1.107 76 S HN 0.650 nan 8.310 nan 0.000 0.503 77 Q N 0.168 119.752 119.800 -0.360 0.000 2.312 77 Q HA 0.637 4.962 4.340 -0.024 0.000 0.236 77 Q C -0.330 175.570 176.000 -0.167 0.000 0.965 77 Q CA -0.870 54.614 55.803 -0.532 0.000 0.894 77 Q CB 1.472 29.780 28.738 -0.716 0.000 1.225 77 Q HN 0.730 nan 8.270 nan 0.000 0.478 78 V N -1.922 117.946 119.914 -0.077 0.000 3.007 78 V HA 0.644 4.750 4.120 -0.024 0.000 0.311 78 V C -2.865 173.223 176.094 -0.009 0.000 1.120 78 V CA -2.946 59.361 62.300 0.012 0.000 0.980 78 V CB 1.720 33.619 31.823 0.127 0.000 1.033 78 V HN 0.575 nan 8.190 nan 0.000 0.429 79 P HA 0.662 nan 4.420 nan 0.000 0.274 79 P C -1.145 176.160 177.300 0.008 0.000 1.231 79 P CA -0.181 62.915 63.100 -0.006 0.000 0.790 79 P CB 0.885 32.583 31.700 -0.003 0.000 0.951 80 L N -0.224 121.008 121.223 0.015 0.000 2.568 80 L HA 0.686 5.012 4.340 -0.024 0.000 0.257 80 L C -1.457 175.449 176.870 0.061 0.000 1.024 80 L CA -0.686 54.176 54.840 0.035 0.000 0.854 80 L CB 1.141 43.214 42.059 0.022 0.000 1.460 80 L HN 0.148 nan 8.230 nan 0.000 0.409 81 I N 0.845 121.478 120.570 0.106 0.000 2.447 81 I HA 0.428 4.583 4.170 -0.024 0.000 0.287 81 I C -1.262 174.966 176.117 0.185 0.000 1.023 81 I CA -0.506 60.871 61.300 0.127 0.000 1.083 81 I CB 1.822 39.884 38.000 0.103 0.000 1.245 81 I HN 0.739 nan 8.210 nan 0.000 0.434 82 H N 5.164 124.270 119.070 0.059 0.000 2.488 82 H HA 0.491 5.033 4.556 -0.022 0.000 0.322 82 H C -1.130 174.242 175.328 0.074 0.000 1.078 82 H CA -0.271 55.803 56.048 0.043 0.000 1.260 82 H CB 1.106 30.881 29.762 0.022 0.000 1.425 82 H HN 0.610 nan 8.280 nan 0.000 0.471 83 c N 5.537 123.929 118.600 -0.347 0.000 2.319 83 c HA 0.462 5.018 4.570 -0.024 0.000 0.335 83 c C -0.268 173.741 174.090 -0.134 0.000 1.274 83 c CA -0.901 55.343 56.329 -0.141 0.000 1.806 83 c CB -0.078 42.350 42.510 -0.137 0.000 2.329 83 c HN 0.795 nan 8.230 nan 0.000 0.524 84 N N 2.064 120.842 118.700 0.129 0.000 2.346 84 N HA 0.345 5.071 4.740 -0.024 0.000 0.289 84 N C -0.966 174.590 175.510 0.078 0.000 1.027 84 N CA -0.578 52.545 53.050 0.121 0.000 0.864 84 N CB 2.068 40.607 38.487 0.086 0.000 1.370 84 N HN 0.578 nan 8.380 nan 0.000 0.481 85 L N 2.675 123.820 121.223 -0.129 0.000 2.462 85 L HA 0.119 4.445 4.340 -0.024 0.000 0.272 85 L C 1.530 178.214 176.870 -0.310 0.000 1.166 85 L CA 0.865 55.336 54.840 -0.616 0.000 0.880 85 L CB 0.384 42.165 42.059 -0.463 0.000 1.142 85 L HN 0.707 nan 8.230 nan 0.000 0.473 86 T N -0.961 113.403 114.554 -0.316 0.000 3.000 86 T HA 0.182 4.518 4.350 -0.024 0.000 0.248 86 T C 0.579 175.195 174.700 -0.139 0.000 1.034 86 T CA 0.424 62.431 62.100 -0.155 0.000 1.060 86 T CB 0.013 68.825 68.868 -0.094 0.000 0.983 86 T HN 0.544 nan 8.240 nan 0.000 0.482 87 T N 3.903 118.346 114.554 -0.185 0.000 3.009 87 T HA 0.509 4.845 4.350 -0.024 0.000 0.346 87 T C -2.953 171.668 174.700 -0.131 0.000 1.092 87 T CA -1.071 60.956 62.100 -0.123 0.000 1.080 87 T CB 1.840 70.657 68.868 -0.085 0.000 1.037 87 T HN 0.070 nan 8.240 nan 0.000 0.487 88 P HA 0.389 nan 4.420 nan 0.000 0.272 88 P C -0.115 177.158 177.300 -0.044 0.000 1.240 88 P CA -0.319 62.737 63.100 -0.074 0.000 0.791 88 P CB 0.557 32.226 31.700 -0.052 0.000 0.978 89 S N 0.788 116.473 115.700 -0.024 0.000 2.856 89 S HA 0.187 4.642 4.470 -0.024 0.000 0.140 89 S C -2.094 172.508 174.600 0.004 0.000 0.931 89 S CA -0.690 57.505 58.200 -0.009 0.000 0.993 89 S CB -0.169 63.027 63.200 -0.007 0.000 1.688 89 S HN 0.259 nan 8.310 nan 0.000 0.529 90 P HA -0.174 nan 4.420 nan 0.000 0.220 90 P C 1.483 178.790 177.300 0.012 0.000 1.148 90 P CA 1.006 64.114 63.100 0.012 0.000 0.803 90 P CB 0.076 31.782 31.700 0.010 0.000 0.782 91 Q N 0.638 120.442 119.800 0.007 0.000 2.245 91 Q HA -0.042 4.283 4.340 -0.024 0.000 0.201 91 Q C 0.505 176.510 176.000 0.008 0.000 0.955 91 Q CA 1.068 56.875 55.803 0.007 0.000 0.870 91 Q CB -0.714 28.026 28.738 0.004 0.000 0.945 91 Q HN 0.342 nan 8.270 nan 0.000 0.461 92 N N 0.561 119.266 118.700 0.008 0.000 2.685 92 N HA 0.192 4.918 4.740 -0.024 0.000 0.252 92 N C 0.832 176.351 175.510 0.015 0.000 1.261 92 N CA -0.090 52.966 53.050 0.009 0.000 0.768 92 N CB 0.797 39.288 38.487 0.006 0.000 1.304 92 N HN 0.199 nan 8.380 nan 0.000 0.536 93 I N -0.111 120.472 120.570 0.022 0.000 2.502 93 I HA -0.188 3.968 4.170 -0.024 0.000 0.258 93 I C 1.909 178.052 176.117 0.042 0.000 1.172 93 I CA 1.342 62.664 61.300 0.036 0.000 1.430 93 I CB -0.389 37.637 38.000 0.044 0.000 1.086 93 I HN 0.317 nan 8.210 nan 0.000 0.440 94 S N 1.222 116.938 115.700 0.027 0.000 2.474 94 S HA -0.083 4.373 4.470 -0.024 0.000 0.235 94 S C 1.356 175.974 174.600 0.030 0.000 0.997 94 S CA 1.189 59.404 58.200 0.026 0.000 0.949 94 S CB -0.742 62.464 63.200 0.010 0.000 0.766 94 S HN 0.559 nan 8.310 nan 0.000 0.517 95 N N 0.310 119.025 118.700 0.024 0.000 2.398 95 N HA 0.238 4.963 4.740 -0.024 0.000 0.188 95 N C -0.307 175.212 175.510 0.015 0.000 1.122 95 N CA 0.008 53.068 53.050 0.016 0.000 0.866 95 N CB -0.218 38.272 38.487 0.005 0.000 0.970 95 N HN 0.365 nan 8.380 nan 0.000 0.462 96 c N 1.974 120.594 118.600 0.032 0.000 2.653 96 c HA 0.249 4.805 4.570 -0.024 0.000 0.421 96 c C 0.765 174.876 174.090 0.036 0.000 1.334 96 c CA -0.436 55.896 56.329 0.005 0.000 1.885 96 c CB -0.646 41.893 42.510 0.049 0.000 2.645 96 c HN 0.361 nan 8.230 nan 0.000 0.601 97 R N 1.910 122.359 120.500 -0.084 0.000 2.778 97 R HA 0.688 5.014 4.340 -0.024 0.000 0.277 97 R C -1.611 174.576 176.300 -0.188 0.000 0.977 97 R CA -0.530 55.562 56.100 -0.013 0.000 0.950 97 R CB 1.491 31.779 30.300 -0.020 0.000 1.165 97 R HN 0.637 nan 8.270 nan 0.000 0.474 98 Y N -0.429 119.868 120.300 -0.004 0.000 2.576 98 Y HA 0.610 5.145 4.550 -0.025 0.000 0.346 98 Y C -0.088 175.810 175.900 -0.003 0.000 1.018 98 Y CA -0.941 57.155 58.100 -0.006 0.000 1.050 98 Y CB 2.223 40.679 38.460 -0.008 0.000 1.280 98 Y HN 0.716 nan 8.280 nan 0.000 0.474 99 A N 1.814 124.727 122.820 0.154 0.000 2.294 99 A HA 0.740 5.046 4.320 -0.024 0.000 0.330 99 A C -1.107 176.544 177.584 0.111 0.000 1.133 99 A CA -0.732 51.364 52.037 0.097 0.000 0.836 99 A CB 0.957 19.996 19.000 0.064 0.000 1.190 99 A HN 0.620 nan 8.150 nan 0.000 0.492 100 Q N 0.588 120.436 119.800 0.080 0.000 2.340 100 Q HA 0.590 4.916 4.340 -0.024 0.000 0.268 100 Q C -1.553 174.491 176.000 0.073 0.000 1.031 100 Q CA -0.525 55.322 55.803 0.073 0.000 0.804 100 Q CB 1.494 30.261 28.738 0.048 0.000 1.286 100 Q HN 0.405 nan 8.270 nan 0.000 0.448 101 T N 4.437 119.048 114.554 0.096 0.000 2.864 101 T HA 0.465 4.801 4.350 -0.024 0.000 0.299 101 T C -2.585 172.165 174.700 0.084 0.000 1.011 101 T CA -1.151 61.004 62.100 0.091 0.000 0.975 101 T CB 1.474 70.414 68.868 0.121 0.000 0.962 101 T HN 0.442 nan 8.240 nan 0.000 0.448 102 P HA 0.714 nan 4.420 nan 0.000 0.284 102 P C -1.211 176.106 177.300 0.028 0.000 1.253 102 P CA -0.478 62.645 63.100 0.039 0.000 0.800 102 P CB 1.426 33.140 31.700 0.023 0.000 0.961 103 A N 2.730 125.562 122.820 0.019 0.000 2.586 103 A HA 0.623 4.928 4.320 -0.024 0.000 0.290 103 A C -1.554 176.021 177.584 -0.015 0.000 1.086 103 A CA -0.737 51.301 52.037 0.002 0.000 0.665 103 A CB 0.896 19.898 19.000 0.002 0.000 1.279 103 A HN 0.519 nan 8.150 nan 0.000 0.423 104 N N -0.021 118.656 118.700 -0.039 0.000 2.491 104 N HA 0.736 5.461 4.740 -0.024 0.000 0.274 104 N C -0.885 174.551 175.510 -0.123 0.000 1.023 104 N CA -0.056 52.948 53.050 -0.076 0.000 0.902 104 N CB 1.435 39.871 38.487 -0.084 0.000 1.267 104 N HN 0.670 nan 8.380 nan 0.000 0.503 105 M N 0.933 120.453 119.600 -0.132 0.000 2.664 105 M HA 0.533 4.998 4.480 -0.024 0.000 0.279 105 M C -1.074 175.111 176.300 -0.191 0.000 1.275 105 M CA -0.783 54.426 55.300 -0.151 0.000 0.829 105 M CB 1.728 34.316 32.600 -0.019 0.000 1.727 105 M HN 0.164 nan 8.290 nan 0.000 0.459 106 F N 0.606 120.557 119.950 0.001 0.000 2.370 106 F HA 0.590 5.108 4.527 -0.015 0.000 0.319 106 F C -0.252 175.496 175.800 -0.085 0.000 1.129 106 F CA -0.164 57.772 58.000 -0.106 0.000 1.109 106 F CB 0.703 39.610 39.000 -0.154 0.000 1.262 106 F HN 0.450 nan 8.300 nan 0.000 0.534 107 Y N -1.225 119.031 120.300 -0.073 0.000 2.588 107 Y HA 0.807 5.343 4.550 -0.024 0.000 0.343 107 Y C -1.615 174.158 175.900 -0.212 0.000 1.065 107 Y CA -1.832 56.193 58.100 -0.126 0.000 1.038 107 Y CB 1.164 39.573 38.460 -0.085 0.000 1.297 107 Y HN 0.384 nan 8.280 nan 0.000 0.467 108 I N 3.923 124.518 120.570 0.043 0.000 2.418 108 I HA 0.561 4.717 4.170 -0.024 0.000 0.287 108 I C -0.835 175.335 176.117 0.090 0.000 1.008 108 I CA -1.220 60.077 61.300 -0.006 0.000 1.104 108 I CB 2.020 40.003 38.000 -0.029 0.000 1.264 108 I HN 0.679 nan 8.210 nan 0.000 0.438 109 V N 2.781 122.775 119.914 0.133 0.000 2.715 109 V HA 0.916 5.021 4.120 -0.024 0.000 0.310 109 V C 0.007 176.162 176.094 0.101 0.000 1.054 109 V CA -0.692 61.663 62.300 0.093 0.000 0.928 109 V CB 1.664 33.541 31.823 0.090 0.000 1.007 109 V HN 0.746 nan 8.190 nan 0.000 0.437 110 A N 2.411 125.290 122.820 0.098 0.000 2.301 110 A HA 0.786 5.091 4.320 -0.024 0.000 0.312 110 A C -0.138 177.481 177.584 0.059 0.000 1.182 110 A CA -0.333 51.788 52.037 0.140 0.000 0.826 110 A CB 0.468 19.613 19.000 0.242 0.000 1.134 110 A HN 1.159 nan 8.150 nan 0.000 0.501 111 c N 1.501 120.161 118.600 0.099 0.000 2.707 111 c HA 0.855 5.411 4.570 -0.024 0.000 0.313 111 c C -0.523 173.585 174.090 0.031 0.000 1.209 111 c CA -0.700 55.632 56.329 0.005 0.000 1.635 111 c CB 1.653 44.118 42.510 -0.074 0.000 2.206 111 c HN 0.929 nan 8.230 nan 0.000 0.485 112 D N 0.400 120.806 120.400 0.010 0.000 2.610 112 D HA 0.330 4.955 4.640 -0.024 0.000 0.271 112 D C -1.102 175.224 176.300 0.044 0.000 1.174 112 D CA -0.454 53.563 54.000 0.029 0.000 0.949 112 D CB 1.032 41.846 40.800 0.023 0.000 1.430 112 D HN 0.450 nan 8.370 nan 0.000 0.467 113 N N 0.713 119.445 118.700 0.054 0.000 2.479 113 N HA 0.098 4.823 4.740 -0.024 0.000 0.257 113 N C 0.423 175.991 175.510 0.097 0.000 1.232 113 N CA -0.106 52.983 53.050 0.066 0.000 0.920 113 N CB 0.833 39.355 38.487 0.058 0.000 1.105 113 N HN 0.346 nan 8.380 nan 0.000 0.444 114 R N 0.241 120.808 120.500 0.110 0.000 2.827 114 R HA 0.065 4.390 4.340 -0.024 0.000 0.269 114 R C -0.132 176.247 176.300 0.131 0.000 1.048 114 R CA -0.305 55.880 56.100 0.140 0.000 1.173 114 R CB 0.346 30.736 30.300 0.150 0.000 1.070 114 R HN 0.395 nan 8.270 nan 0.000 0.498 115 D N 1.142 121.628 120.400 0.145 0.000 2.358 115 D HA -0.089 4.537 4.640 -0.024 0.000 0.258 115 D C 0.716 177.068 176.300 0.087 0.000 1.223 115 D CA 0.123 54.196 54.000 0.121 0.000 0.886 115 D CB 1.232 42.101 40.800 0.114 0.000 1.120 115 D HN 0.616 nan 8.370 nan 0.000 0.482 116 Q N 4.254 124.097 119.800 0.072 0.000 2.077 116 Q HA -0.232 4.094 4.340 -0.024 0.000 0.206 116 Q C 1.185 177.210 176.000 0.041 0.000 0.989 116 Q CA 1.639 57.474 55.803 0.054 0.000 0.853 116 Q CB 0.215 28.981 28.738 0.046 0.000 0.907 116 Q HN 0.418 nan 8.270 nan 0.000 0.418 117 R N -0.691 119.830 120.500 0.035 0.000 2.161 117 R HA 0.108 4.433 4.340 -0.024 0.000 0.213 117 R C 2.094 178.404 176.300 0.016 0.000 1.055 117 R CA 1.020 57.132 56.100 0.021 0.000 0.996 117 R CB 0.111 30.419 30.300 0.013 0.000 0.901 117 R HN 0.225 nan 8.270 nan 0.000 0.456 118 R N -0.657 119.857 120.500 0.023 0.000 2.369 118 R HA 0.178 4.503 4.340 -0.024 0.000 0.210 118 R C -0.334 175.985 176.300 0.032 0.000 0.881 118 R CA -0.167 55.942 56.100 0.014 0.000 1.031 118 R CB 0.564 30.862 30.300 -0.005 0.000 1.184 118 R HN 0.086 nan 8.270 nan 0.000 0.581 119 D N 3.016 123.454 120.400 0.063 0.000 2.302 119 D HA 0.138 4.763 4.640 -0.024 0.000 0.248 119 D C -2.183 174.164 176.300 0.079 0.000 1.094 119 D CA -1.545 52.511 54.000 0.093 0.000 0.897 119 D CB 1.208 42.094 40.800 0.143 0.000 1.200 119 D HN -0.029 nan 8.370 nan 0.000 0.429 120 P HA 0.074 nan 4.420 nan 0.000 0.268 120 P C -1.966 175.365 177.300 0.051 0.000 1.204 120 P CA -1.052 62.077 63.100 0.048 0.000 0.768 120 P CB 0.588 32.308 31.700 0.034 0.000 0.842 121 P HA -0.182 nan 4.420 nan 0.000 0.223 121 P C 1.564 178.854 177.300 -0.016 0.000 1.144 121 P CA 1.125 64.234 63.100 0.016 0.000 0.783 121 P CB 0.092 31.794 31.700 0.003 0.000 0.771 122 Q N -0.281 119.466 119.800 -0.088 0.000 2.152 122 Q HA -0.179 4.147 4.340 -0.024 0.000 0.206 122 Q C -0.127 175.703 176.000 -0.282 0.000 0.985 122 Q CA 1.334 56.985 55.803 -0.253 0.000 0.863 122 Q CB -0.284 28.191 28.738 -0.438 0.000 0.904 122 Q HN 0.236 nan 8.270 nan 0.000 0.422 123 Y N 0.311 120.664 120.300 0.089 0.000 2.575 123 Y HA 0.291 4.828 4.550 -0.022 0.000 0.326 123 Y C -1.784 174.160 175.900 0.074 0.000 0.979 123 Y CA -2.898 55.258 58.100 0.094 0.000 1.286 123 Y CB 1.540 40.102 38.460 0.168 0.000 1.093 123 Y HN 0.142 nan 8.280 nan 0.000 0.501 124 P HA -0.086 nan 4.420 nan 0.000 0.218 124 P C 0.082 177.446 177.300 0.106 0.000 1.149 124 P CA 1.041 64.212 63.100 0.119 0.000 0.817 124 P CB 0.932 32.679 31.700 0.079 0.000 0.785 125 V N 1.658 121.629 119.914 0.095 0.000 2.448 125 V HA 0.358 4.463 4.120 -0.024 0.000 0.295 125 V C 0.236 176.323 176.094 -0.013 0.000 1.025 125 V CA -0.818 61.499 62.300 0.028 0.000 0.859 125 V CB 2.106 33.913 31.823 -0.026 0.000 0.988 125 V HN -0.057 nan 8.190 nan 0.000 0.431 126 V N 3.063 122.963 119.914 -0.024 0.000 3.007 126 V HA 0.783 4.888 4.120 -0.024 0.000 0.311 126 V C -2.828 173.161 176.094 -0.176 0.000 1.120 126 V CA -2.622 59.626 62.300 -0.088 0.000 0.980 126 V CB 2.442 34.341 31.823 0.128 0.000 1.033 126 V HN 0.657 nan 8.190 nan 0.000 0.429 127 P HA 0.292 nan 4.420 nan 0.000 0.280 127 P C 0.275 177.304 177.300 -0.451 0.000 1.244 127 P CA 0.092 62.816 63.100 -0.627 0.000 0.784 127 P CB 1.768 32.717 31.700 -1.252 0.000 0.913 128 V N -0.861 118.921 119.914 -0.221 0.000 3.451 128 V HA 0.369 4.475 4.120 -0.024 0.000 0.288 128 V C 0.067 176.371 176.094 0.350 0.000 1.502 128 V CA 0.256 62.639 62.300 0.138 0.000 1.026 128 V CB -1.069 30.813 31.823 0.099 0.000 0.840 128 V HN 0.731 nan 8.190 nan 0.000 0.437 129 H N -0.162 119.007 119.070 0.166 0.000 3.112 129 H HA 0.639 5.177 4.556 -0.030 0.000 0.347 129 H C -1.939 173.553 175.328 0.273 0.000 1.188 129 H CA -0.681 55.527 56.048 0.267 0.000 1.240 129 H CB 1.820 31.625 29.762 0.071 0.000 1.920 129 H HN 0.195 nan 8.280 nan 0.000 0.535 130 L N 4.603 125.677 121.223 -0.248 0.000 2.272 130 L HA 0.332 4.657 4.340 -0.024 0.000 0.284 130 L C 0.412 176.829 176.870 -0.755 0.000 1.045 130 L CA 0.240 54.840 54.840 -0.399 0.000 0.842 130 L CB 0.542 42.163 42.059 -0.729 0.000 1.224 130 L HN 0.939 nan 8.230 nan 0.000 0.430 131 D N 3.218 123.218 120.400 -0.665 0.000 2.137 131 D HA 0.031 4.657 4.640 -0.024 0.000 0.202 131 D C 0.522 176.737 176.300 -0.142 0.000 0.970 131 D CA 1.016 54.772 54.000 -0.406 0.000 0.837 131 D CB 0.385 41.165 40.800 -0.034 0.000 0.981 131 D HN 0.580 nan 8.370 nan 0.000 0.475 132 R N -0.740 119.697 120.500 -0.105 0.000 2.753 132 R HA 0.335 4.661 4.340 -0.024 0.000 0.272 132 R C -1.778 174.508 176.300 -0.023 0.000 1.034 132 R CA -0.744 55.324 56.100 -0.053 0.000 0.869 132 R CB 0.698 30.988 30.300 -0.017 0.000 1.264 132 R HN 0.063 nan 8.270 nan 0.000 0.481 133 I N 1.309 121.866 120.570 -0.021 0.000 2.509 133 I HA 0.610 4.765 4.170 -0.024 0.000 0.293 133 I C -0.708 175.425 176.117 0.026 0.000 1.020 133 I CA -1.012 60.297 61.300 0.015 0.000 1.088 133 I CB 1.774 39.761 38.000 -0.022 0.000 1.267 133 I HN 0.326 nan 8.210 nan 0.000 0.430 134 I N 0.000 120.621 120.570 0.086 0.000 2.984 134 I HA 0.000 4.156 4.170 -0.024 0.000 0.288 134 I CA 0.000 61.372 61.300 0.120 0.000 1.566 134 I CB 0.000 38.091 38.000 0.151 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494