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 1hi2_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 0.000 176.236 176.300 -0.106 0.000 1.140 0 M CA 0.000 55.370 55.300 0.117 0.000 0.988 0 M CB 0.000 32.648 32.600 0.080 0.000 1.302 1 K N 1.961 122.112 120.400 -0.414 0.000 2.375 1 K HA 0.942 5.234 4.320 -0.048 0.000 0.249 1 K C -3.093 173.070 176.600 -0.728 0.000 0.942 1 K CA -1.581 54.054 56.287 -1.087 0.000 0.806 1 K CB 2.151 33.731 32.500 -1.532 0.000 1.227 1 K HN 0.368 nan 8.250 nan 0.000 0.430 2 P HA 0.055 nan 4.420 nan 0.000 0.269 2 P C -2.060 175.095 177.300 -0.242 0.000 1.215 2 P CA -1.282 61.645 63.100 -0.288 0.000 0.780 2 P CB 0.219 31.874 31.700 -0.075 0.000 0.898 3 P HA -0.171 nan 4.420 nan 0.000 0.222 3 P C 1.025 178.199 177.300 -0.209 0.000 1.147 3 P CA 1.300 64.290 63.100 -0.183 0.000 0.790 3 P CB 0.010 31.633 31.700 -0.127 0.000 0.780 4 Q N -0.580 119.051 119.800 -0.281 0.000 2.472 4 Q HA 0.005 4.317 4.340 -0.048 0.000 0.208 4 Q C -0.080 175.606 176.000 -0.522 0.000 0.958 4 Q CA 0.441 55.999 55.803 -0.408 0.000 0.932 4 Q CB -0.549 27.884 28.738 -0.509 0.000 1.007 4 Q HN 0.229 nan 8.270 nan 0.000 0.508 5 F N 1.972 121.755 119.950 -0.279 0.000 2.450 5 F HA 0.327 4.826 4.527 -0.047 0.000 0.332 5 F C 0.919 176.553 175.800 -0.276 0.000 1.093 5 F CA -0.810 57.044 58.000 -0.244 0.000 1.003 5 F CB 1.571 40.417 39.000 -0.256 0.000 1.151 5 F HN -0.124 nan 8.300 nan 0.000 0.474 6 T N -2.347 112.232 114.554 0.042 0.000 2.824 6 T HA 0.100 4.422 4.350 -0.048 0.000 0.277 6 T C 0.772 175.468 174.700 -0.007 0.000 0.975 6 T CA -0.528 61.555 62.100 -0.028 0.000 0.966 6 T CB 0.731 69.645 68.868 0.077 0.000 1.054 6 T HN 0.664 nan 8.240 nan 0.000 0.533 7 W N 0.253 121.639 121.300 0.143 0.000 2.363 7 W HA 0.088 4.718 4.660 -0.050 0.000 0.296 7 W C 2.840 179.485 176.519 0.210 0.000 1.212 7 W CA 0.799 58.236 57.345 0.154 0.000 1.260 7 W CB -0.560 28.920 29.460 0.033 0.000 1.131 7 W HN 0.901 nan 8.180 nan 0.000 0.530 8 A N -0.139 122.910 122.820 0.383 0.000 1.930 8 A HA -0.235 4.056 4.320 -0.048 0.000 0.217 8 A C 1.834 179.637 177.584 0.365 0.000 1.175 8 A CA 1.613 53.878 52.037 0.381 0.000 0.627 8 A CB -0.729 18.479 19.000 0.347 0.000 0.815 8 A HN 0.404 nan 8.150 nan 0.000 0.443 9 Q N -1.691 118.272 119.800 0.271 0.000 2.119 9 Q HA -0.155 4.156 4.340 -0.048 0.000 0.201 9 Q C 1.994 178.135 176.000 0.236 0.000 0.972 9 Q CA 1.271 57.216 55.803 0.236 0.000 0.847 9 Q CB -0.219 28.701 28.738 0.303 0.000 0.903 9 Q HN 0.912 nan 8.270 nan 0.000 0.433 10 W N 0.150 121.427 121.300 -0.038 0.000 2.418 10 W HA -0.187 4.442 4.660 -0.051 0.000 0.292 10 W C 1.658 178.112 176.519 -0.108 0.000 1.213 10 W CA 0.564 57.728 57.345 -0.302 0.000 1.283 10 W CB -0.067 29.223 29.460 -0.283 0.000 1.119 10 W HN 0.157 nan 8.180 nan 0.000 0.542 11 F N 1.889 121.865 119.950 0.043 0.000 2.134 11 F HA -0.229 4.271 4.527 -0.044 0.000 0.299 11 F C 2.472 178.259 175.800 -0.023 0.000 1.097 11 F CA 2.556 60.573 58.000 0.030 0.000 1.264 11 F CB -0.763 38.351 39.000 0.191 0.000 1.001 11 F HN -0.120 nan 8.300 nan 0.000 0.479 12 E N -0.644 119.685 120.200 0.215 0.000 2.077 12 E HA -0.188 4.133 4.350 -0.048 0.000 0.193 12 E C 2.003 178.522 176.600 -0.135 0.000 0.989 12 E CA 1.752 58.214 56.400 0.102 0.000 0.800 12 E CB -0.170 29.544 29.700 0.023 0.000 0.746 12 E HN 0.401 nan 8.360 nan 0.000 0.452 13 T N 0.673 115.083 114.554 -0.241 0.000 2.777 13 T HA -0.132 4.189 4.350 -0.048 0.000 0.266 13 T C 1.776 176.176 174.700 -0.500 0.000 1.040 13 T CA 1.217 63.127 62.100 -0.317 0.000 1.141 13 T CB -0.077 68.535 68.868 -0.428 0.000 0.868 13 T HN 0.247 nan 8.240 nan 0.000 0.444 14 Q N -0.497 118.751 119.800 -0.919 0.000 2.212 14 Q HA -0.007 4.305 4.340 -0.048 0.000 0.199 14 Q C 1.555 176.765 176.000 -1.317 0.000 0.950 14 Q CA 0.852 55.918 55.803 -1.230 0.000 0.863 14 Q CB 0.181 27.891 28.738 -1.714 0.000 0.944 14 Q HN 0.626 nan 8.270 nan 0.000 0.465 15 H N -1.749 116.889 119.070 -0.720 0.000 3.170 15 H HA 0.209 4.737 4.556 -0.048 0.000 0.264 15 H C 1.237 176.391 175.328 -0.290 0.000 1.113 15 H CA 0.085 55.732 56.048 -0.669 0.000 1.194 15 H CB 1.343 30.494 29.762 -1.018 0.000 1.553 15 H HN 0.121 nan 8.280 nan 0.000 0.538 16 I N 0.250 120.782 120.570 -0.063 0.000 3.673 16 I HA 0.016 4.157 4.170 -0.048 0.000 0.281 16 I C 0.173 176.343 176.117 0.089 0.000 1.182 16 I CA 0.287 61.628 61.300 0.068 0.000 1.391 16 I CB -0.229 37.861 38.000 0.150 0.000 1.383 16 I HN -0.054 nan 8.210 nan 0.000 0.456 17 N N 2.797 121.531 118.700 0.058 0.000 2.968 17 N HA 0.148 4.859 4.740 -0.048 0.000 0.271 17 N C -0.029 175.448 175.510 -0.056 0.000 1.174 17 N CA 0.176 53.233 53.050 0.011 0.000 1.096 17 N CB 0.131 38.621 38.487 0.006 0.000 1.403 17 N HN 0.269 nan 8.380 nan 0.000 0.522 18 M N 1.295 120.769 119.600 -0.211 0.000 2.266 18 M HA 0.009 4.461 4.480 -0.048 0.000 0.340 18 M C 1.177 177.260 176.300 -0.361 0.000 1.486 18 M CA 0.045 54.954 55.300 -0.651 0.000 1.209 18 M CB 0.408 32.478 32.600 -0.883 0.000 1.714 18 M HN 0.366 nan 8.290 nan 0.000 0.459 19 T N 0.385 114.767 114.554 -0.286 0.000 3.072 19 T HA 0.052 4.373 4.350 -0.048 0.000 0.266 19 T C 0.619 175.222 174.700 -0.161 0.000 1.127 19 T CA 0.508 62.509 62.100 -0.164 0.000 1.107 19 T CB -0.052 68.757 68.868 -0.098 0.000 0.910 19 T HN 0.562 nan 8.240 nan 0.000 0.513 20 S N -0.770 114.795 115.700 -0.226 0.000 2.550 20 S HA 0.320 4.762 4.470 -0.048 0.000 0.270 20 S C -0.066 174.407 174.600 -0.212 0.000 1.145 20 S CA -0.789 57.307 58.200 -0.173 0.000 0.852 20 S CB 1.835 64.953 63.200 -0.137 0.000 1.119 20 S HN 0.230 nan 8.310 nan 0.000 0.465 21 Q N 0.852 120.565 119.800 -0.145 0.000 2.482 21 Q HA 0.132 4.443 4.340 -0.048 0.000 0.209 21 Q C -0.223 175.710 176.000 -0.111 0.000 0.961 21 Q CA 0.490 56.214 55.803 -0.132 0.000 0.945 21 Q CB 0.195 28.883 28.738 -0.083 0.000 1.012 21 Q HN 0.454 nan 8.270 nan 0.000 0.515 22 Q N -0.425 119.309 119.800 -0.110 0.000 2.290 22 Q HA 0.118 4.429 4.340 -0.048 0.000 0.259 22 Q C 0.552 176.497 176.000 -0.093 0.000 0.941 22 Q CA -0.177 55.583 55.803 -0.071 0.000 0.912 22 Q CB 1.690 30.401 28.738 -0.046 0.000 1.244 22 Q HN 0.195 nan 8.270 nan 0.000 0.441 23 c N 1.530 120.098 118.600 -0.052 0.000 2.413 23 c HA -0.149 4.392 4.570 -0.048 0.000 0.276 23 c C 2.455 176.498 174.090 -0.080 0.000 1.248 23 c CA 1.364 57.655 56.329 -0.062 0.000 1.742 23 c CB -0.409 42.115 42.510 0.023 0.000 2.017 23 c HN 0.842 nan 8.230 nan 0.000 0.481 24 T N 1.337 115.915 114.554 0.040 0.000 2.720 24 T HA -0.156 4.165 4.350 -0.048 0.000 0.268 24 T C 1.588 176.295 174.700 0.012 0.000 1.037 24 T CA 1.638 63.802 62.100 0.107 0.000 1.144 24 T CB -0.363 68.579 68.868 0.124 0.000 0.864 24 T HN 0.522 nan 8.240 nan 0.000 0.444 25 N N 1.239 119.921 118.700 -0.030 0.000 2.171 25 N HA 0.068 4.779 4.740 -0.048 0.000 0.184 25 N C 2.163 177.620 175.510 -0.089 0.000 1.021 25 N CA 1.225 54.245 53.050 -0.050 0.000 0.854 25 N CB -0.625 37.828 38.487 -0.057 0.000 0.994 25 N HN 0.406 nan 8.380 nan 0.000 0.426 26 A N 1.243 123.974 122.820 -0.148 0.000 1.933 26 A HA -0.068 4.223 4.320 -0.048 0.000 0.218 26 A C 2.094 179.621 177.584 -0.094 0.000 1.175 26 A CA 1.191 53.105 52.037 -0.204 0.000 0.628 26 A CB -0.314 18.410 19.000 -0.460 0.000 0.814 26 A HN 0.096 nan 8.150 nan 0.000 0.444 27 M N -0.250 119.262 119.600 -0.147 0.000 2.374 27 M HA -0.106 4.345 4.480 -0.048 0.000 0.264 27 M C 2.046 178.289 176.300 -0.094 0.000 1.067 27 M CA 0.981 56.151 55.300 -0.216 0.000 1.103 27 M CB -1.329 30.816 32.600 -0.757 0.000 1.402 27 M HN 0.542 nan 8.290 nan 0.000 0.444 28 Q N -0.541 119.230 119.800 -0.048 0.000 2.135 28 Q HA -0.131 4.180 4.340 -0.048 0.000 0.204 28 Q C 2.177 178.165 176.000 -0.020 0.000 0.981 28 Q CA 1.327 57.123 55.803 -0.012 0.000 0.856 28 Q CB -0.213 28.516 28.738 -0.014 0.000 0.902 28 Q HN 0.340 nan 8.270 nan 0.000 0.425 29 V N 1.110 121.014 119.914 -0.016 0.000 2.261 29 V HA -0.280 3.811 4.120 -0.048 0.000 0.246 29 V C 2.161 178.315 176.094 0.100 0.000 1.047 29 V CA 1.728 64.033 62.300 0.008 0.000 1.015 29 V CB -0.476 31.385 31.823 0.063 0.000 0.642 29 V HN 0.344 nan 8.190 nan 0.000 0.446 30 I N 0.475 121.097 120.570 0.088 0.000 2.179 30 I HA -0.225 3.916 4.170 -0.048 0.000 0.242 30 I C 2.367 178.599 176.117 0.191 0.000 1.088 30 I CA 1.541 62.906 61.300 0.108 0.000 1.357 30 I CB -0.549 37.383 38.000 -0.114 0.000 1.051 30 I HN 0.358 nan 8.210 nan 0.000 0.409 31 N N 0.989 119.747 118.700 0.097 0.000 2.166 31 N HA -0.149 4.562 4.740 -0.048 0.000 0.186 31 N C 1.564 177.133 175.510 0.097 0.000 1.019 31 N CA 1.111 54.227 53.050 0.110 0.000 0.856 31 N CB -0.582 37.964 38.487 0.098 0.000 0.993 31 N HN 0.326 nan 8.380 nan 0.000 0.426 32 N N 0.030 118.750 118.700 0.033 0.000 2.244 32 N HA -0.094 4.617 4.740 -0.048 0.000 0.183 32 N C 1.341 176.843 175.510 -0.014 0.000 1.016 32 N CA 0.654 53.679 53.050 -0.041 0.000 0.866 32 N CB -0.238 38.156 38.487 -0.155 0.000 0.980 32 N HN 0.326 nan 8.380 nan 0.000 0.430 33 Y N 1.252 121.639 120.300 0.143 0.000 2.243 33 Y HA 0.087 4.609 4.550 -0.046 0.000 0.293 33 Y C 2.309 178.264 175.900 0.091 0.000 1.124 33 Y CA 0.834 59.031 58.100 0.162 0.000 1.159 33 Y CB -0.168 38.472 38.460 0.300 0.000 1.008 33 Y HN 0.105 nan 8.280 nan 0.000 0.527 34 Q N -0.338 119.644 119.800 0.302 0.000 2.389 34 Q HA -0.023 4.289 4.340 -0.048 0.000 0.204 34 Q C 0.035 176.106 176.000 0.117 0.000 0.944 34 Q CA 0.236 56.150 55.803 0.186 0.000 0.908 34 Q CB 0.359 29.248 28.738 0.252 0.000 1.002 34 Q HN 0.127 nan 8.270 nan 0.000 0.493 35 R N 0.365 120.929 120.500 0.108 0.000 3.531 35 R HA -0.161 4.150 4.340 -0.048 0.000 0.280 35 R C -0.525 175.816 176.300 0.068 0.000 1.130 35 R CA 1.159 57.301 56.100 0.071 0.000 0.757 35 R CB -2.472 27.860 30.300 0.053 0.000 1.218 35 R HN 0.600 nan 8.270 nan 0.000 0.454 36 R N -2.397 118.154 120.500 0.085 0.000 2.753 36 R HA 0.342 4.654 4.340 -0.048 0.000 0.272 36 R C -1.375 174.987 176.300 0.103 0.000 1.034 36 R CA -0.624 55.524 56.100 0.081 0.000 0.869 36 R CB 0.674 31.020 30.300 0.077 0.000 1.264 36 R HN 0.038 nan 8.270 nan 0.000 0.481 37 c N 2.299 120.959 118.600 0.100 0.000 2.281 37 c HA 0.330 4.871 4.570 -0.048 0.000 0.336 37 c C 0.499 174.683 174.090 0.157 0.000 1.217 37 c CA -0.345 56.073 56.329 0.149 0.000 1.730 37 c CB -0.012 42.568 42.510 0.116 0.000 2.338 37 c HN 0.625 nan 8.230 nan 0.000 0.521 38 K N 2.770 123.284 120.400 0.190 0.000 2.451 38 K HA -0.031 4.261 4.320 -0.048 0.000 0.280 38 K C 1.475 178.195 176.600 0.201 0.000 1.020 38 K CA 0.082 56.460 56.287 0.152 0.000 1.008 38 K CB 0.326 32.874 32.500 0.082 0.000 0.917 38 K HN 0.752 nan 8.250 nan 0.000 0.478 39 N N 2.523 121.295 118.700 0.120 0.000 2.188 39 N HA -0.139 4.572 4.740 -0.048 0.000 0.184 39 N C -0.320 175.261 175.510 0.119 0.000 1.018 39 N CA 1.117 54.221 53.050 0.089 0.000 0.858 39 N CB 0.386 38.907 38.487 0.056 0.000 0.989 39 N HN 0.651 nan 8.380 nan 0.000 0.426 40 Q N -0.187 119.667 119.800 0.090 0.000 2.435 40 Q HA 0.380 4.692 4.340 -0.048 0.000 0.282 40 Q C -2.003 173.942 176.000 -0.091 0.000 1.020 40 Q CA -0.911 54.888 55.803 -0.007 0.000 0.820 40 Q CB 1.720 30.491 28.738 0.055 0.000 1.436 40 Q HN 0.029 nan 8.270 nan 0.000 0.395 41 N N 0.021 118.547 118.700 -0.290 0.000 2.516 41 N HA 0.360 5.071 4.740 -0.048 0.000 0.268 41 N C -1.939 173.358 175.510 -0.355 0.000 1.096 41 N CA -0.031 52.839 53.050 -0.300 0.000 0.954 41 N CB 2.585 40.806 38.487 -0.444 0.000 1.676 41 N HN 0.602 nan 8.380 nan 0.000 0.490 42 T N 2.790 117.250 114.554 -0.157 0.000 2.794 42 T HA 0.491 4.812 4.350 -0.048 0.000 0.280 42 T C -0.973 173.618 174.700 -0.183 0.000 0.987 42 T CA -0.066 62.023 62.100 -0.019 0.000 0.993 42 T CB 0.092 69.027 68.868 0.110 0.000 0.939 42 T HN 0.254 nan 8.240 nan 0.000 0.449 43 F N 2.773 122.714 119.950 -0.015 0.000 2.411 43 F HA 0.466 4.961 4.527 -0.055 0.000 0.352 43 F C 0.178 175.934 175.800 -0.073 0.000 1.123 43 F CA -1.083 56.876 58.000 -0.069 0.000 1.044 43 F CB 0.935 39.876 39.000 -0.100 0.000 1.135 43 F HN 0.245 nan 8.300 nan 0.000 0.461 44 L N 4.998 126.251 121.223 0.049 0.000 2.290 44 L HA 0.277 4.588 4.340 -0.048 0.000 0.284 44 L C 0.056 176.937 176.870 0.017 0.000 1.078 44 L CA -0.432 54.385 54.840 -0.038 0.000 0.815 44 L CB 0.785 42.717 42.059 -0.211 0.000 1.162 44 L HN 0.558 nan 8.230 nan 0.000 0.435 45 L N 3.886 125.122 121.223 0.021 0.000 2.583 45 L HA 0.210 4.521 4.340 -0.048 0.000 0.239 45 L C 0.360 177.246 176.870 0.027 0.000 1.347 45 L CA 0.231 55.084 54.840 0.021 0.000 1.246 45 L CB -0.363 41.704 42.059 0.014 0.000 1.496 45 L HN 0.675 nan 8.230 nan 0.000 0.413 46 T N -0.951 113.623 114.554 0.033 0.000 2.778 46 T HA 0.488 4.809 4.350 -0.048 0.000 0.293 46 T C -0.167 174.575 174.700 0.070 0.000 1.144 46 T CA -0.322 61.808 62.100 0.051 0.000 1.010 46 T CB 1.897 70.803 68.868 0.064 0.000 1.325 46 T HN 0.368 nan 8.240 nan 0.000 0.515 47 T N -0.092 114.512 114.554 0.083 0.000 2.918 47 T HA 0.442 4.764 4.350 -0.048 0.000 0.283 47 T C 0.984 175.770 174.700 0.144 0.000 1.001 47 T CA -0.592 61.580 62.100 0.119 0.000 1.041 47 T CB 0.767 69.701 68.868 0.110 0.000 1.028 47 T HN 0.475 nan 8.240 nan 0.000 0.511 48 F N 1.734 121.712 119.950 0.047 0.000 2.134 48 F HA 0.060 4.557 4.527 -0.049 0.000 0.299 48 F C 2.547 178.303 175.800 -0.074 0.000 1.097 48 F CA 1.733 59.749 58.000 0.026 0.000 1.264 48 F CB -0.912 38.113 39.000 0.041 0.000 1.001 48 F HN 0.773 nan 8.300 nan 0.000 0.479 49 A N 0.340 123.181 122.820 0.036 0.000 1.933 49 A HA -0.228 4.063 4.320 -0.048 0.000 0.218 49 A C 2.036 179.542 177.584 -0.130 0.000 1.175 49 A CA 1.949 53.933 52.037 -0.088 0.000 0.628 49 A CB -0.912 18.161 19.000 0.122 0.000 0.814 49 A HN 0.488 nan 8.150 nan 0.000 0.444 50 N N 0.110 118.785 118.700 -0.043 0.000 2.166 50 N HA -0.111 4.600 4.740 -0.048 0.000 0.186 50 N C 1.613 177.096 175.510 -0.045 0.000 1.019 50 N CA 1.568 54.610 53.050 -0.013 0.000 0.856 50 N CB -0.532 37.985 38.487 0.050 0.000 0.993 50 N HN 0.289 nan 8.380 nan 0.000 0.426 51 V N 0.316 120.165 119.914 -0.109 0.000 2.427 51 V HA -0.116 3.976 4.120 -0.048 0.000 0.248 51 V C 2.366 178.282 176.094 -0.298 0.000 1.051 51 V CA 0.937 63.163 62.300 -0.123 0.000 1.048 51 V CB -0.515 31.201 31.823 -0.177 0.000 0.666 51 V HN 0.056 nan 8.190 nan 0.000 0.456 52 V N 0.835 120.444 119.914 -0.508 0.000 2.392 52 V HA -0.252 3.839 4.120 -0.048 0.000 0.249 52 V C 2.374 178.296 176.094 -0.288 0.000 1.059 52 V CA 2.092 64.083 62.300 -0.515 0.000 1.051 52 V CB -0.829 30.551 31.823 -0.739 0.000 0.658 52 V HN 0.572 nan 8.190 nan 0.000 0.455 53 N N 0.028 118.610 118.700 -0.196 0.000 2.223 53 N HA -0.109 4.602 4.740 -0.048 0.000 0.185 53 N C 1.714 177.153 175.510 -0.118 0.000 1.016 53 N CA 1.169 54.150 53.050 -0.114 0.000 0.863 53 N CB -0.355 38.099 38.487 -0.056 0.000 0.983 53 N HN 0.359 nan 8.380 nan 0.000 0.429 54 V N 0.584 120.431 119.914 -0.113 0.000 2.594 54 V HA -0.213 3.879 4.120 -0.048 0.000 0.253 54 V C 2.220 178.194 176.094 -0.200 0.000 1.069 54 V CA 0.962 63.202 62.300 -0.099 0.000 1.082 54 V CB -0.599 31.197 31.823 -0.045 0.000 0.680 54 V HN 0.363 nan 8.190 nan 0.000 0.469 55 c N 0.875 119.283 118.600 -0.320 0.000 2.422 55 c HA -0.031 4.510 4.570 -0.048 0.000 0.286 55 c C 2.645 176.349 174.090 -0.645 0.000 1.412 55 c CA 0.743 56.686 56.329 -0.643 0.000 1.786 55 c CB -1.711 40.534 42.510 -0.441 0.000 1.835 55 c HN 0.680 nan 8.230 nan 0.000 0.533 56 G N 0.352 108.970 108.800 -0.303 0.000 2.712 56 G HA2 -0.015 3.916 3.960 -0.048 0.000 0.212 56 G HA3 -0.015 3.916 3.960 -0.048 0.000 0.212 56 G C 0.508 175.358 174.900 -0.083 0.000 1.142 56 G CA 0.051 45.051 45.100 -0.167 0.000 0.789 56 G HN 0.466 nan 8.290 nan 0.000 0.535 57 N N 1.164 119.830 118.700 -0.057 0.000 2.354 57 N HA 0.259 4.970 4.740 -0.048 0.000 0.246 57 N C -2.525 173.085 175.510 0.165 0.000 1.285 57 N CA -1.535 51.545 53.050 0.050 0.000 0.925 57 N CB 0.265 38.789 38.487 0.061 0.000 1.174 57 N HN -0.065 nan 8.380 nan 0.000 0.478 58 P HA 0.029 nan 4.420 nan 0.000 0.266 58 P C -0.585 176.764 177.300 0.081 0.000 1.193 58 P CA 0.161 63.309 63.100 0.080 0.000 0.770 58 P CB 0.316 32.024 31.700 0.013 0.000 0.836 59 N N 1.762 120.469 118.700 0.011 0.000 2.518 59 N HA 0.371 5.082 4.740 -0.048 0.000 0.266 59 N C 0.058 175.472 175.510 -0.161 0.000 1.196 59 N CA 0.164 53.108 53.050 -0.177 0.000 0.947 59 N CB 0.033 38.460 38.487 -0.099 0.000 1.098 59 N HN 0.428 nan 8.380 nan 0.000 0.450 60 M N -1.684 117.780 119.600 -0.227 0.000 2.631 60 M HA 0.544 4.995 4.480 -0.048 0.000 0.288 60 M C -0.888 175.335 176.300 -0.129 0.000 1.260 60 M CA -0.898 54.320 55.300 -0.136 0.000 0.842 60 M CB 1.493 34.033 32.600 -0.100 0.000 1.743 60 M HN 0.106 nan 8.290 nan 0.000 0.461 61 T N 1.335 115.837 114.554 -0.085 0.000 2.916 61 T HA 0.203 4.524 4.350 -0.048 0.000 0.303 61 T C -0.280 174.383 174.700 -0.062 0.000 1.025 61 T CA -0.185 61.873 62.100 -0.069 0.000 1.142 61 T CB -0.173 68.664 68.868 -0.051 0.000 0.947 61 T HN 0.670 nan 8.240 nan 0.000 0.544 62 c N 7.087 125.652 118.600 -0.059 0.000 2.624 62 c HA 0.176 4.717 4.570 -0.048 0.000 0.397 62 c C -0.536 173.534 174.090 -0.033 0.000 1.331 62 c CA -1.319 54.983 56.329 -0.045 0.000 1.716 62 c CB -0.033 42.450 42.510 -0.045 0.000 2.452 62 c HN 0.722 nan 8.230 nan 0.000 0.586 63 P HA -0.143 nan 4.420 nan 0.000 0.219 63 P C 1.634 178.922 177.300 -0.019 0.000 1.146 63 P CA 1.632 64.722 63.100 -0.017 0.000 0.808 63 P CB 0.060 31.756 31.700 -0.006 0.000 0.779 64 S N -1.655 114.032 115.700 -0.023 0.000 2.362 64 S HA -0.041 4.400 4.470 -0.048 0.000 0.221 64 S C 1.144 175.722 174.600 -0.036 0.000 1.032 64 S CA 0.610 58.793 58.200 -0.028 0.000 0.973 64 S CB -0.792 62.387 63.200 -0.036 0.000 0.849 64 S HN -0.038 nan 8.310 nan 0.000 0.465 65 N N 1.513 120.187 118.700 -0.044 0.000 2.706 65 N HA 0.227 4.938 4.740 -0.048 0.000 0.240 65 N C 0.376 175.862 175.510 -0.040 0.000 1.039 65 N CA -0.344 52.678 53.050 -0.046 0.000 0.888 65 N CB 1.287 39.737 38.487 -0.061 0.000 1.128 65 N HN 0.625 nan 8.380 nan 0.000 0.512 66 K N 0.631 121.011 120.400 -0.033 0.000 2.520 66 K HA -0.118 4.173 4.320 -0.048 0.000 0.197 66 K C 0.749 177.330 176.600 -0.031 0.000 1.044 66 K CA 1.745 58.014 56.287 -0.031 0.000 0.938 66 K CB -0.060 32.425 32.500 -0.025 0.000 0.767 66 K HN 0.380 nan 8.250 nan 0.000 0.481 67 T N -2.170 112.364 114.554 -0.032 0.000 3.060 67 T HA 0.190 4.511 4.350 -0.048 0.000 0.249 67 T C 0.511 175.191 174.700 -0.033 0.000 1.079 67 T CA -0.631 61.451 62.100 -0.030 0.000 1.013 67 T CB 0.104 68.957 68.868 -0.026 0.000 0.975 67 T HN 0.030 nan 8.240 nan 0.000 0.518 68 R N 1.278 121.754 120.500 -0.040 0.000 2.474 68 R HA 0.531 4.842 4.340 -0.048 0.000 0.295 68 R C -0.289 175.979 176.300 -0.053 0.000 0.980 68 R CA -0.524 55.550 56.100 -0.043 0.000 0.934 68 R CB 1.690 31.962 30.300 -0.047 0.000 1.101 68 R HN 0.071 nan 8.270 nan 0.000 0.469 69 K N 1.623 121.989 120.400 -0.057 0.000 2.646 69 K HA 0.082 4.373 4.320 -0.048 0.000 0.206 69 K C 0.043 176.576 176.600 -0.111 0.000 1.069 69 K CA -0.044 56.195 56.287 -0.079 0.000 1.067 69 K CB 0.090 32.554 32.500 -0.060 0.000 0.807 69 K HN 0.483 nan 8.250 nan 0.000 0.482 70 N N -0.512 118.127 118.700 -0.101 0.000 2.321 70 N HA 0.077 4.789 4.740 -0.048 0.000 0.242 70 N C -0.632 174.764 175.510 -0.190 0.000 1.141 70 N CA -0.385 52.608 53.050 -0.094 0.000 0.864 70 N CB -0.650 37.838 38.487 0.002 0.000 1.100 70 N HN -0.009 nan 8.380 nan 0.000 0.510 71 c N 0.936 119.347 118.600 -0.315 0.000 2.351 71 c HA 0.523 5.065 4.570 -0.048 0.000 0.359 71 c C -0.216 173.485 174.090 -0.649 0.000 1.193 71 c CA -0.385 55.769 56.329 -0.291 0.000 2.270 71 c CB 0.430 42.865 42.510 -0.125 0.000 2.369 71 c HN 0.504 nan 8.230 nan 0.000 0.553 72 H N 0.765 119.829 119.070 -0.011 0.000 2.865 72 H HA 0.282 4.809 4.556 -0.048 0.000 0.362 72 H C -0.879 174.436 175.328 -0.022 0.000 1.114 72 H CA -0.426 55.614 56.048 -0.014 0.000 1.208 72 H CB 1.343 31.083 29.762 -0.035 0.000 1.727 72 H HN 0.692 nan 8.280 nan 0.000 0.534 73 H N 1.800 120.855 119.070 -0.025 0.000 2.548 73 H HA 0.032 4.560 4.556 -0.047 0.000 0.331 73 H C 0.874 176.095 175.328 -0.177 0.000 1.093 73 H CA 0.359 56.338 56.048 -0.114 0.000 1.367 73 H CB 1.425 31.105 29.762 -0.137 0.000 1.455 73 H HN 0.769 nan 8.280 nan 0.000 0.519 74 S N 2.859 118.243 115.700 -0.526 0.000 2.442 74 S HA -0.081 4.360 4.470 -0.048 0.000 0.236 74 S C 1.702 176.265 174.600 -0.062 0.000 1.007 74 S CA 0.931 58.820 58.200 -0.519 0.000 0.965 74 S CB -0.134 62.373 63.200 -1.154 0.000 0.773 74 S HN 1.004 nan 8.310 nan 0.000 0.504 75 G N 1.014 109.965 108.800 0.251 0.000 2.640 75 G HA2 -0.320 3.612 3.960 -0.048 0.000 0.226 75 G HA3 -0.320 3.612 3.960 -0.048 0.000 0.226 75 G C 0.359 175.486 174.900 0.379 0.000 1.222 75 G CA 0.637 45.876 45.100 0.232 0.000 0.729 75 G HN 1.737 nan 8.290 nan 0.000 0.516 76 S N 0.001 115.899 115.700 0.329 0.000 2.671 76 S HA 0.761 5.202 4.470 -0.048 0.000 0.299 76 S C -0.503 174.068 174.600 -0.047 0.000 1.116 76 S CA -0.367 57.994 58.200 0.268 0.000 0.912 76 S CB 2.200 65.460 63.200 0.100 0.000 1.130 76 S HN 0.617 nan 8.310 nan 0.000 0.501 77 Q N 0.302 119.832 119.800 -0.450 0.000 2.306 77 Q HA 0.578 4.890 4.340 -0.048 0.000 0.241 77 Q C -0.292 175.605 176.000 -0.171 0.000 0.948 77 Q CA -0.737 54.733 55.803 -0.556 0.000 0.886 77 Q CB 1.479 29.832 28.738 -0.641 0.000 1.227 77 Q HN 0.730 nan 8.270 nan 0.000 0.457 78 V N -1.395 118.478 119.914 -0.069 0.000 3.007 78 V HA 0.663 4.755 4.120 -0.048 0.000 0.311 78 V C -2.778 173.318 176.094 0.003 0.000 1.120 78 V CA -2.829 59.483 62.300 0.021 0.000 0.980 78 V CB 1.849 33.756 31.823 0.140 0.000 1.033 78 V HN 0.620 nan 8.190 nan 0.000 0.429 79 P HA 0.567 nan 4.420 nan 0.000 0.275 79 P C -1.101 176.209 177.300 0.018 0.000 1.228 79 P CA -0.075 63.027 63.100 0.003 0.000 0.786 79 P CB 1.222 32.923 31.700 0.003 0.000 0.927 80 L N 0.255 121.493 121.223 0.025 0.000 2.600 80 L HA 0.702 5.013 4.340 -0.048 0.000 0.257 80 L C -1.089 175.824 176.870 0.072 0.000 1.048 80 L CA -0.958 53.911 54.840 0.048 0.000 0.869 80 L CB 1.207 43.291 42.059 0.041 0.000 1.482 80 L HN 0.144 nan 8.230 nan 0.000 0.408 81 I N 0.620 121.261 120.570 0.118 0.000 2.447 81 I HA 0.422 4.564 4.170 -0.048 0.000 0.287 81 I C -1.264 174.975 176.117 0.203 0.000 1.023 81 I CA -0.467 60.915 61.300 0.136 0.000 1.083 81 I CB 1.816 39.877 38.000 0.100 0.000 1.245 81 I HN 0.709 nan 8.210 nan 0.000 0.434 82 H N 5.268 124.383 119.070 0.076 0.000 2.488 82 H HA 0.487 5.017 4.556 -0.043 0.000 0.322 82 H C -1.141 174.243 175.328 0.092 0.000 1.078 82 H CA -0.334 55.753 56.048 0.065 0.000 1.260 82 H CB 1.009 30.796 29.762 0.042 0.000 1.425 82 H HN 0.602 nan 8.280 nan 0.000 0.471 83 c N 5.699 124.130 118.600 -0.281 0.000 2.319 83 c HA 0.454 4.995 4.570 -0.048 0.000 0.335 83 c C -0.205 173.823 174.090 -0.104 0.000 1.274 83 c CA -0.924 55.348 56.329 -0.095 0.000 1.806 83 c CB -0.199 42.255 42.510 -0.092 0.000 2.329 83 c HN 0.797 nan 8.230 nan 0.000 0.524 84 N N 2.071 120.847 118.700 0.127 0.000 2.354 84 N HA 0.330 5.042 4.740 -0.048 0.000 0.287 84 N C -0.951 174.592 175.510 0.056 0.000 1.016 84 N CA -0.612 52.502 53.050 0.108 0.000 0.871 84 N CB 2.071 40.607 38.487 0.083 0.000 1.299 84 N HN 0.554 nan 8.380 nan 0.000 0.482 85 L N 2.746 123.886 121.223 -0.138 0.000 2.477 85 L HA 0.085 4.396 4.340 -0.048 0.000 0.272 85 L C 1.584 178.273 176.870 -0.302 0.000 1.157 85 L CA 0.899 55.385 54.840 -0.591 0.000 0.889 85 L CB 0.314 42.113 42.059 -0.433 0.000 1.158 85 L HN 0.710 nan 8.230 nan 0.000 0.473 86 T N -0.895 113.477 114.554 -0.303 0.000 2.990 86 T HA 0.164 4.486 4.350 -0.048 0.000 0.249 86 T C 0.618 175.237 174.700 -0.135 0.000 1.039 86 T CA 0.450 62.461 62.100 -0.148 0.000 1.036 86 T CB 0.002 68.818 68.868 -0.088 0.000 0.994 86 T HN 0.541 nan 8.240 nan 0.000 0.489 87 T N 4.755 119.199 114.554 -0.184 0.000 3.141 87 T HA 0.444 4.766 4.350 -0.048 0.000 0.377 87 T C -3.030 171.590 174.700 -0.134 0.000 1.258 87 T CA -1.172 60.853 62.100 -0.124 0.000 1.263 87 T CB 1.691 70.507 68.868 -0.087 0.000 1.066 87 T HN 0.191 nan 8.240 nan 0.000 0.546 88 P HA 0.299 nan 4.420 nan 0.000 0.271 88 P C -0.304 176.969 177.300 -0.045 0.000 1.216 88 P CA -0.266 62.786 63.100 -0.080 0.000 0.776 88 P CB 1.003 32.669 31.700 -0.057 0.000 0.881 89 S N 2.720 118.404 115.700 -0.027 0.000 2.386 89 S HA 0.380 4.821 4.470 -0.048 0.000 0.152 89 S C -2.113 172.488 174.600 0.003 0.000 1.511 89 S CA -1.135 57.059 58.200 -0.011 0.000 1.246 89 S CB 0.270 63.465 63.200 -0.008 0.000 1.338 89 S HN 0.103 nan 8.310 nan 0.000 0.409 90 P HA -0.095 nan 4.420 nan 0.000 0.231 90 P C 1.371 178.678 177.300 0.012 0.000 1.158 90 P CA 0.705 63.812 63.100 0.011 0.000 0.763 90 P CB 0.137 31.842 31.700 0.009 0.000 0.805 91 Q N -0.142 119.664 119.800 0.009 0.000 2.394 91 Q HA 0.029 4.340 4.340 -0.048 0.000 0.218 91 Q C 0.239 176.244 176.000 0.009 0.000 0.907 91 Q CA 1.007 56.815 55.803 0.008 0.000 0.919 91 Q CB -0.311 28.430 28.738 0.005 0.000 1.051 91 Q HN 0.258 nan 8.270 nan 0.000 0.538 92 N N 1.307 120.013 118.700 0.010 0.000 2.690 92 N HA 0.216 4.927 4.740 -0.048 0.000 0.255 92 N C 1.079 176.599 175.510 0.017 0.000 1.195 92 N CA -0.055 53.001 53.050 0.011 0.000 0.790 92 N CB 0.874 39.365 38.487 0.007 0.000 1.216 92 N HN 0.253 nan 8.380 nan 0.000 0.528 93 I N 0.174 120.759 120.570 0.024 0.000 2.657 93 I HA -0.152 3.989 4.170 -0.048 0.000 0.261 93 I C 1.509 177.654 176.117 0.046 0.000 1.212 93 I CA 1.185 62.509 61.300 0.039 0.000 1.453 93 I CB -0.388 37.641 38.000 0.049 0.000 1.092 93 I HN 0.302 nan 8.210 nan 0.000 0.452 94 S N 0.765 116.483 115.700 0.030 0.000 2.555 94 S HA 0.012 4.453 4.470 -0.048 0.000 0.230 94 S C 1.269 175.889 174.600 0.034 0.000 0.978 94 S CA 0.485 58.703 58.200 0.029 0.000 0.934 94 S CB -0.535 62.672 63.200 0.012 0.000 0.766 94 S HN 0.520 nan 8.310 nan 0.000 0.533 95 N N 0.410 119.128 118.700 0.030 0.000 2.236 95 N HA 0.259 4.970 4.740 -0.048 0.000 0.196 95 N C -0.397 175.126 175.510 0.022 0.000 1.114 95 N CA -0.228 52.835 53.050 0.022 0.000 0.859 95 N CB -0.075 38.417 38.487 0.009 0.000 0.982 95 N HN 0.355 nan 8.380 nan 0.000 0.493 96 c N 1.737 120.362 118.600 0.041 0.000 2.662 96 c HA 0.255 4.797 4.570 -0.048 0.000 0.420 96 c C 0.925 175.034 174.090 0.033 0.000 1.314 96 c CA -0.339 55.996 56.329 0.009 0.000 1.963 96 c CB -0.254 42.292 42.510 0.061 0.000 2.686 96 c HN 0.254 nan 8.230 nan 0.000 0.609 97 R N 1.498 121.941 120.500 -0.096 0.000 2.740 97 R HA 0.616 4.927 4.340 -0.048 0.000 0.282 97 R C -1.643 174.529 176.300 -0.213 0.000 0.969 97 R CA -0.502 55.583 56.100 -0.026 0.000 0.918 97 R CB 1.627 31.912 30.300 -0.025 0.000 1.175 97 R HN 0.650 nan 8.270 nan 0.000 0.464 98 Y N -0.237 120.061 120.300 -0.002 0.000 2.536 98 Y HA 0.598 5.149 4.550 0.002 0.000 0.347 98 Y C 0.100 175.999 175.900 -0.001 0.000 1.000 98 Y CA -0.828 57.269 58.100 -0.004 0.000 1.051 98 Y CB 2.191 40.648 38.460 -0.005 0.000 1.259 98 Y HN 0.680 nan 8.280 nan 0.000 0.468 99 A N 2.059 124.965 122.820 0.143 0.000 2.269 99 A HA 0.752 5.043 4.320 -0.048 0.000 0.319 99 A C -1.045 176.608 177.584 0.115 0.000 1.110 99 A CA -0.697 51.397 52.037 0.095 0.000 0.847 99 A CB 0.948 19.985 19.000 0.062 0.000 1.161 99 A HN 0.667 nan 8.150 nan 0.000 0.497 100 Q N 0.225 120.076 119.800 0.085 0.000 2.372 100 Q HA 0.645 4.957 4.340 -0.048 0.000 0.273 100 Q C -1.620 174.427 176.000 0.079 0.000 1.078 100 Q CA -0.622 55.230 55.803 0.081 0.000 0.806 100 Q CB 1.762 30.534 28.738 0.056 0.000 1.332 100 Q HN 0.407 nan 8.270 nan 0.000 0.435 101 T N 3.852 118.468 114.554 0.103 0.000 2.906 101 T HA 0.478 4.799 4.350 -0.048 0.000 0.302 101 T C -2.667 172.087 174.700 0.089 0.000 1.002 101 T CA -1.159 60.999 62.100 0.096 0.000 0.988 101 T CB 1.570 70.510 68.868 0.121 0.000 0.972 101 T HN 0.449 nan 8.240 nan 0.000 0.447 102 P HA 0.726 nan 4.420 nan 0.000 0.282 102 P C -1.207 176.113 177.300 0.034 0.000 1.249 102 P CA -0.482 62.644 63.100 0.044 0.000 0.806 102 P CB 1.318 33.034 31.700 0.026 0.000 0.984 103 A N 2.387 125.223 122.820 0.027 0.000 2.564 103 A HA 0.559 4.851 4.320 -0.048 0.000 0.291 103 A C -1.432 176.148 177.584 -0.006 0.000 1.102 103 A CA -0.659 51.384 52.037 0.009 0.000 0.660 103 A CB 1.192 20.198 19.000 0.009 0.000 1.283 103 A HN 0.564 nan 8.150 nan 0.000 0.430 104 N N 0.609 119.291 118.700 -0.030 0.000 2.540 104 N HA 0.679 5.390 4.740 -0.048 0.000 0.275 104 N C -1.337 174.107 175.510 -0.110 0.000 1.053 104 N CA -0.005 53.007 53.050 -0.064 0.000 0.876 104 N CB 1.187 39.631 38.487 -0.073 0.000 1.284 104 N HN 0.671 nan 8.380 nan 0.000 0.518 105 M N 1.227 120.759 119.600 -0.114 0.000 2.755 105 M HA 0.476 4.927 4.480 -0.048 0.000 0.273 105 M C -1.034 175.163 176.300 -0.172 0.000 1.278 105 M CA -0.709 54.504 55.300 -0.145 0.000 0.819 105 M CB 1.764 34.358 32.600 -0.011 0.000 1.694 105 M HN 0.116 nan 8.290 nan 0.000 0.460 106 F N 0.631 120.586 119.950 0.009 0.000 2.370 106 F HA 0.563 5.061 4.527 -0.048 0.000 0.319 106 F C -0.246 175.517 175.800 -0.062 0.000 1.129 106 F CA -0.146 57.795 58.000 -0.098 0.000 1.109 106 F CB 0.654 39.550 39.000 -0.174 0.000 1.262 106 F HN 0.428 nan 8.300 nan 0.000 0.534 107 Y N -1.102 119.177 120.300 -0.034 0.000 2.588 107 Y HA 0.813 5.335 4.550 -0.046 0.000 0.343 107 Y C -1.589 174.215 175.900 -0.161 0.000 1.065 107 Y CA -1.834 56.219 58.100 -0.077 0.000 1.038 107 Y CB 1.142 39.581 38.460 -0.035 0.000 1.297 107 Y HN 0.389 nan 8.280 nan 0.000 0.467 108 I N 3.372 123.995 120.570 0.088 0.000 2.418 108 I HA 0.533 4.674 4.170 -0.048 0.000 0.287 108 I C -1.146 175.068 176.117 0.161 0.000 1.008 108 I CA -1.152 60.164 61.300 0.027 0.000 1.104 108 I CB 1.970 39.970 38.000 -0.000 0.000 1.264 108 I HN 0.645 nan 8.210 nan 0.000 0.438 109 V N 6.017 126.038 119.914 0.178 0.000 2.715 109 V HA 0.835 4.926 4.120 -0.048 0.000 0.310 109 V C -0.277 175.887 176.094 0.116 0.000 1.054 109 V CA -0.349 62.049 62.300 0.163 0.000 0.928 109 V CB 1.954 33.873 31.823 0.160 0.000 1.007 109 V HN 0.793 nan 8.190 nan 0.000 0.437 110 A N 5.087 127.958 122.820 0.086 0.000 2.301 110 A HA 0.748 5.040 4.320 -0.048 0.000 0.312 110 A C -0.313 177.290 177.584 0.032 0.000 1.182 110 A CA -0.337 51.750 52.037 0.083 0.000 0.826 110 A CB 0.527 19.592 19.000 0.108 0.000 1.134 110 A HN 1.001 nan 8.150 nan 0.000 0.501 111 c N 1.070 119.723 118.600 0.088 0.000 2.779 111 c HA 0.914 5.456 4.570 -0.048 0.000 0.314 111 c C -0.248 173.854 174.090 0.021 0.000 1.231 111 c CA -0.377 55.948 56.329 -0.007 0.000 1.652 111 c CB 1.898 44.366 42.510 -0.070 0.000 2.198 111 c HN 1.018 nan 8.230 nan 0.000 0.483 112 D N -0.214 120.181 120.400 -0.008 0.000 2.643 112 D HA 0.304 4.915 4.640 -0.048 0.000 0.283 112 D C -1.210 175.106 176.300 0.027 0.000 1.242 112 D CA -0.386 53.625 54.000 0.017 0.000 0.863 112 D CB 1.081 41.889 40.800 0.013 0.000 1.382 112 D HN 0.492 nan 8.370 nan 0.000 0.444 113 N N 0.493 119.219 118.700 0.042 0.000 2.479 113 N HA 0.178 4.890 4.740 -0.048 0.000 0.257 113 N C 0.093 175.649 175.510 0.078 0.000 1.232 113 N CA -0.057 53.025 53.050 0.053 0.000 0.920 113 N CB 0.600 39.118 38.487 0.050 0.000 1.105 113 N HN 0.357 nan 8.380 nan 0.000 0.444 114 R N 0.207 120.761 120.500 0.091 0.000 2.827 114 R HA 0.099 4.411 4.340 -0.048 0.000 0.269 114 R C -0.104 176.261 176.300 0.109 0.000 1.048 114 R CA -0.358 55.812 56.100 0.117 0.000 1.173 114 R CB 0.388 30.765 30.300 0.129 0.000 1.070 114 R HN 0.396 nan 8.270 nan 0.000 0.498 115 D N 1.130 121.602 120.400 0.120 0.000 2.358 115 D HA -0.058 4.553 4.640 -0.048 0.000 0.258 115 D C 0.557 176.902 176.300 0.074 0.000 1.223 115 D CA 0.100 54.161 54.000 0.102 0.000 0.886 115 D CB 1.349 42.208 40.800 0.098 0.000 1.120 115 D HN 0.625 nan 8.370 nan 0.000 0.482 116 Q N 3.565 123.403 119.800 0.063 0.000 2.077 116 Q HA -0.205 4.106 4.340 -0.048 0.000 0.206 116 Q C 1.757 177.779 176.000 0.036 0.000 0.989 116 Q CA 1.576 57.407 55.803 0.047 0.000 0.853 116 Q CB 0.089 28.851 28.738 0.040 0.000 0.907 116 Q HN 0.368 nan 8.270 nan 0.000 0.418 117 R N -0.414 120.104 120.500 0.031 0.000 2.112 117 R HA 0.122 4.433 4.340 -0.048 0.000 0.216 117 R C 1.584 177.892 176.300 0.013 0.000 1.080 117 R CA 1.257 57.368 56.100 0.018 0.000 0.996 117 R CB 0.129 30.436 30.300 0.012 0.000 0.902 117 R HN 0.228 nan 8.270 nan 0.000 0.449 118 R N -0.406 120.105 120.500 0.019 0.000 2.307 118 R HA 0.155 4.467 4.340 -0.048 0.000 0.200 118 R C -0.269 176.046 176.300 0.026 0.000 0.893 118 R CA -0.159 55.947 56.100 0.010 0.000 1.042 118 R CB 0.527 30.823 30.300 -0.007 0.000 1.059 118 R HN 0.030 nan 8.270 nan 0.000 0.530 119 D N 2.282 122.713 120.400 0.053 0.000 2.210 119 D HA 0.177 4.788 4.640 -0.048 0.000 0.249 119 D C -2.238 174.102 176.300 0.066 0.000 1.062 119 D CA -1.807 52.240 54.000 0.079 0.000 0.891 119 D CB 1.375 42.248 40.800 0.121 0.000 1.186 119 D HN -0.067 nan 8.370 nan 0.000 0.432 120 P HA 0.116 nan 4.420 nan 0.000 0.268 120 P C -2.120 175.203 177.300 0.038 0.000 1.205 120 P CA -1.094 62.028 63.100 0.036 0.000 0.771 120 P CB 0.346 32.059 31.700 0.022 0.000 0.858 121 P HA -0.152 nan 4.420 nan 0.000 0.222 121 P C 1.686 178.969 177.300 -0.028 0.000 1.147 121 P CA 1.110 64.212 63.100 0.004 0.000 0.790 121 P CB -0.101 31.596 31.700 -0.006 0.000 0.780 122 Q N -0.737 119.002 119.800 -0.102 0.000 2.173 122 Q HA -0.194 4.118 4.340 -0.048 0.000 0.208 122 Q C -0.209 175.607 176.000 -0.305 0.000 0.989 122 Q CA 1.410 57.052 55.803 -0.267 0.000 0.872 122 Q CB -0.248 28.218 28.738 -0.453 0.000 0.909 122 Q HN 0.216 nan 8.270 nan 0.000 0.420 123 Y N 0.238 120.584 120.300 0.078 0.000 2.575 123 Y HA 0.294 4.816 4.550 -0.048 0.000 0.326 123 Y C -1.793 174.142 175.900 0.058 0.000 0.979 123 Y CA -2.985 55.161 58.100 0.077 0.000 1.286 123 Y CB 1.533 40.077 38.460 0.141 0.000 1.093 123 Y HN 0.147 nan 8.280 nan 0.000 0.501 124 P HA -0.091 nan 4.420 nan 0.000 0.218 124 P C 0.075 177.431 177.300 0.093 0.000 1.149 124 P CA 1.057 64.221 63.100 0.105 0.000 0.817 124 P CB 0.845 32.586 31.700 0.068 0.000 0.785 125 V N 1.505 121.468 119.914 0.082 0.000 2.448 125 V HA 0.360 4.451 4.120 -0.048 0.000 0.295 125 V C 0.209 176.289 176.094 -0.024 0.000 1.025 125 V CA -0.840 61.470 62.300 0.016 0.000 0.859 125 V CB 2.138 33.939 31.823 -0.036 0.000 0.988 125 V HN -0.078 nan 8.190 nan 0.000 0.431 126 V N 3.077 122.969 119.914 -0.037 0.000 3.040 126 V HA 0.786 4.877 4.120 -0.048 0.000 0.312 126 V C -2.823 173.152 176.094 -0.197 0.000 1.115 126 V CA -2.699 59.540 62.300 -0.101 0.000 0.998 126 V CB 2.405 34.289 31.823 0.102 0.000 1.042 126 V HN 0.652 nan 8.190 nan 0.000 0.433 127 P HA 0.294 nan 4.420 nan 0.000 0.280 127 P C 0.325 177.324 177.300 -0.502 0.000 1.244 127 P CA 0.114 62.839 63.100 -0.625 0.000 0.784 127 P CB 1.701 32.683 31.700 -1.196 0.000 0.913 128 V N -0.834 118.875 119.914 -0.342 0.000 3.485 128 V HA 0.400 4.491 4.120 -0.048 0.000 0.280 128 V C 0.091 176.029 176.094 -0.260 0.000 1.495 128 V CA 0.453 62.643 62.300 -0.184 0.000 1.018 128 V CB -0.566 31.117 31.823 -0.234 0.000 0.818 128 V HN 0.506 nan 8.190 nan 0.000 0.436 129 H N 0.455 119.618 119.070 0.154 0.000 3.038 129 H HA 0.570 5.097 4.556 -0.049 0.000 0.362 129 H C -1.662 173.813 175.328 0.245 0.000 1.167 129 H CA -0.721 55.482 56.048 0.257 0.000 1.197 129 H CB 2.590 32.399 29.762 0.078 0.000 1.840 129 H HN 0.178 nan 8.280 nan 0.000 0.540 130 L N 2.655 124.079 121.223 0.335 0.000 2.268 130 L HA 0.188 4.499 4.340 -0.048 0.000 0.289 130 L C 0.902 177.801 176.870 0.049 0.000 1.064 130 L CA 0.236 55.128 54.840 0.086 0.000 0.824 130 L CB 0.329 42.101 42.059 -0.478 0.000 1.202 130 L HN 0.664 nan 8.230 nan 0.000 0.433 131 D N 3.393 123.839 120.400 0.078 0.000 2.162 131 D HA 0.030 4.641 4.640 -0.048 0.000 0.203 131 D C 0.533 176.843 176.300 0.017 0.000 0.967 131 D CA 0.946 54.968 54.000 0.037 0.000 0.840 131 D CB 0.373 41.192 40.800 0.032 0.000 0.972 131 D HN 0.591 nan 8.370 nan 0.000 0.482 132 R N -0.710 119.807 120.500 0.027 0.000 2.753 132 R HA 0.302 4.613 4.340 -0.048 0.000 0.272 132 R C -1.779 174.545 176.300 0.040 0.000 1.034 132 R CA -0.734 55.377 56.100 0.018 0.000 0.869 132 R CB 0.585 30.894 30.300 0.015 0.000 1.264 132 R HN 0.052 nan 8.270 nan 0.000 0.481 133 I N 1.854 122.438 120.570 0.024 0.000 2.509 133 I HA 0.613 4.754 4.170 -0.048 0.000 0.293 133 I C -0.348 175.798 176.117 0.048 0.000 1.020 133 I CA -0.999 60.331 61.300 0.050 0.000 1.088 133 I CB 1.622 39.629 38.000 0.012 0.000 1.267 133 I HN 0.607 nan 8.210 nan 0.000 0.430 134 I N 0.000 120.631 120.570 0.101 0.000 2.984 134 I HA 0.000 4.141 4.170 -0.048 0.000 0.288 134 I CA 0.000 61.373 61.300 0.121 0.000 1.566 134 I CB 0.000 38.074 38.000 0.124 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494