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 3hei_1_L DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.679 177.584 0.159 0.000 1.274 18 A CA 0.000 52.128 52.037 0.152 0.000 0.836 18 A CB 0.000 19.032 19.000 0.054 0.000 0.831 19 D N 1.830 122.275 120.400 0.074 0.000 2.399 19 D HA 0.490 5.131 4.640 0.000 0.000 0.241 19 D C -0.033 176.269 176.300 0.004 0.000 1.133 19 D CA 0.371 54.359 54.000 -0.020 0.000 0.890 19 D CB 0.452 41.191 40.800 -0.103 0.000 1.201 19 D HN 0.368 nan 8.370 nan 0.000 0.432 20 R N 1.261 121.690 120.500 -0.118 0.000 2.589 20 R HA 0.420 4.760 4.340 0.000 0.000 0.293 20 R C -0.298 175.819 176.300 -0.305 0.000 0.963 20 R CA -0.773 55.288 56.100 -0.065 0.000 0.905 20 R CB 1.811 32.072 30.300 -0.064 0.000 1.144 20 R HN 0.468 nan 8.270 nan 0.000 0.459 21 H N 1.498 120.551 119.070 -0.028 0.000 2.551 21 H HA 0.213 4.769 4.556 0.000 0.000 0.321 21 H C -0.431 174.843 175.328 -0.089 0.000 1.028 21 H CA -0.502 55.511 56.048 -0.059 0.000 1.215 21 H CB 1.980 31.687 29.762 -0.091 0.000 1.414 21 H HN 0.430 nan 8.280 nan 0.000 0.480 22 T N 3.566 118.097 114.554 -0.038 0.000 2.806 22 T HA 0.282 4.632 4.350 0.000 0.000 0.290 22 T C 0.407 175.003 174.700 -0.174 0.000 0.966 22 T CA -0.568 61.426 62.100 -0.177 0.000 1.060 22 T CB 1.100 69.788 68.868 -0.299 0.000 0.927 22 T HN 0.212 nan 8.240 nan 0.000 0.485 23 V N 4.230 124.031 119.914 -0.188 0.000 2.444 23 V HA 0.396 4.516 4.120 0.000 0.000 0.294 23 V C -0.722 175.365 176.094 -0.012 0.000 1.022 23 V CA -0.898 61.393 62.300 -0.015 0.000 0.850 23 V CB 1.005 32.857 31.823 0.048 0.000 0.992 23 V HN 0.848 nan 8.190 nan 0.000 0.426 24 F N 4.212 124.350 119.950 0.314 0.000 2.377 24 F HA 0.248 4.775 4.527 0.000 0.000 0.360 24 F C 0.461 176.502 175.800 0.402 0.000 1.147 24 F CA -0.174 58.002 58.000 0.293 0.000 1.170 24 F CB 0.642 39.761 39.000 0.199 0.000 1.339 24 F HN 0.577 nan 8.300 nan 0.000 0.552 25 W N 7.357 128.848 121.300 0.319 0.000 2.081 25 W HA 0.187 4.847 4.660 -0.000 0.000 0.433 25 W C -0.976 175.548 176.519 0.007 0.000 0.876 25 W CA -0.384 57.029 57.345 0.112 0.000 1.631 25 W CB -0.131 29.343 29.460 0.024 0.000 1.757 25 W HN 0.621 nan 8.180 nan 0.000 0.298 26 N N -0.245 118.468 118.700 0.023 0.000 2.525 26 N HA 0.212 4.952 4.740 0.000 0.000 0.270 26 N C 0.431 175.889 175.510 -0.087 0.000 1.321 26 N CA -0.598 52.519 53.050 0.111 0.000 0.797 26 N CB 1.194 39.817 38.487 0.227 0.000 1.529 26 N HN -0.070 nan 8.380 nan 0.000 0.491 27 S N -1.270 114.462 115.700 0.053 0.000 2.561 27 S HA -0.108 4.362 4.470 0.000 0.000 0.225 27 S C 1.202 175.824 174.600 0.037 0.000 0.977 27 S CA 0.770 58.970 58.200 0.001 0.000 0.926 27 S CB -0.504 62.753 63.200 0.096 0.000 0.769 27 S HN 0.647 nan 8.310 nan 0.000 0.533 28 S N 0.954 116.693 115.700 0.065 0.000 2.539 28 S HA 0.216 4.686 4.470 0.000 0.000 0.221 28 S C 0.241 174.880 174.600 0.065 0.000 0.987 28 S CA -0.601 57.637 58.200 0.063 0.000 0.929 28 S CB -0.520 62.721 63.200 0.068 0.000 0.832 28 S HN 0.425 nan 8.310 nan 0.000 0.492 29 N N 3.040 121.804 118.700 0.106 0.000 2.411 29 N HA 0.326 5.066 4.740 0.000 0.000 0.259 29 N C -2.016 173.569 175.510 0.125 0.000 1.103 29 N CA -2.022 51.120 53.050 0.153 0.000 0.954 29 N CB 1.492 40.172 38.487 0.321 0.000 1.085 29 N HN 0.054 nan 8.380 nan 0.000 0.485 30 P HA -0.081 nan 4.420 nan 0.000 0.222 30 P C 0.573 177.813 177.300 -0.101 0.000 1.147 30 P CA 1.238 64.327 63.100 -0.018 0.000 0.790 30 P CB 0.311 31.988 31.700 -0.039 0.000 0.780 31 K N -1.393 118.865 120.400 -0.236 0.000 2.280 31 K HA -0.070 4.250 4.320 0.000 0.000 0.202 31 K C 1.290 177.499 176.600 -0.652 0.000 1.047 31 K CA 1.054 56.961 56.287 -0.633 0.000 0.942 31 K CB -0.488 31.298 32.500 -1.190 0.000 0.739 31 K HN 0.213 nan 8.250 nan 0.000 0.457 32 F N 1.124 120.931 119.950 -0.239 0.000 2.797 32 F HA 0.057 4.584 4.527 -0.000 0.000 0.302 32 F C 1.844 177.595 175.800 -0.081 0.000 1.130 32 F CA 0.189 58.117 58.000 -0.119 0.000 1.387 32 F CB 0.058 38.965 39.000 -0.155 0.000 1.107 32 F HN -0.011 nan 8.300 nan 0.000 0.577 33 R N -0.552 119.984 120.500 0.061 0.000 2.193 33 R HA 0.019 4.359 4.340 0.000 0.000 0.213 33 R C 0.812 177.132 176.300 0.034 0.000 1.055 33 R CA 1.145 57.274 56.100 0.049 0.000 0.995 33 R CB -0.489 29.826 30.300 0.026 0.000 0.893 33 R HN 0.050 nan 8.270 nan 0.000 0.459 34 N N 1.203 119.915 118.700 0.019 0.000 2.235 34 N HA 0.017 4.757 4.740 0.000 0.000 0.209 34 N C -0.598 174.937 175.510 0.042 0.000 1.122 34 N CA 0.178 53.242 53.050 0.022 0.000 0.845 34 N CB 0.539 39.031 38.487 0.008 0.000 1.004 34 N HN 0.324 nan 8.380 nan 0.000 0.499 35 E N 0.059 120.298 120.200 0.066 0.000 2.971 35 E HA -0.200 4.150 4.350 0.000 0.000 0.278 35 E C -0.735 175.932 176.600 0.113 0.000 1.009 35 E CA 1.059 57.506 56.400 0.079 0.000 0.862 35 E CB -1.053 28.661 29.700 0.025 0.000 1.436 35 E HN 0.537 nan 8.360 nan 0.000 0.434 36 D N -0.646 119.829 120.400 0.124 0.000 2.563 36 D HA -0.029 4.611 4.640 0.000 0.000 0.237 36 D C -0.111 176.298 176.300 0.183 0.000 1.282 36 D CA -0.499 53.604 54.000 0.172 0.000 0.816 36 D CB -0.643 40.228 40.800 0.117 0.000 1.066 36 D HN 0.361 nan 8.370 nan 0.000 0.501 37 Y N 1.622 121.890 120.300 -0.053 0.000 2.852 37 Y HA 0.085 4.635 4.550 0.000 0.000 0.343 37 Y C -0.505 175.363 175.900 -0.054 0.000 1.280 37 Y CA 0.610 58.608 58.100 -0.170 0.000 1.604 37 Y CB 0.293 38.454 38.460 -0.499 0.000 1.216 37 Y HN -0.111 nan 8.280 nan 0.000 0.541 38 T N 7.941 122.674 114.554 0.297 0.000 2.971 38 T HA 0.452 4.802 4.350 0.000 0.000 0.304 38 T C -0.680 174.041 174.700 0.034 0.000 1.038 38 T CA -0.665 61.484 62.100 0.082 0.000 1.007 38 T CB 1.072 69.988 68.868 0.079 0.000 1.055 38 T HN 0.596 nan 8.240 nan 0.000 0.451 39 I N 0.203 120.716 120.570 -0.096 0.000 2.545 39 I HA 0.694 4.864 4.170 0.000 0.000 0.292 39 I C -0.966 175.057 176.117 -0.157 0.000 1.040 39 I CA -1.078 60.148 61.300 -0.124 0.000 1.068 39 I CB 1.972 39.824 38.000 -0.246 0.000 1.251 39 I HN 0.565 nan 8.210 nan 0.000 0.424 40 H N 5.254 124.185 119.070 -0.233 0.000 2.489 40 H HA 0.736 5.292 4.556 0.000 0.000 0.322 40 H C -0.846 174.271 175.328 -0.352 0.000 1.091 40 H CA -0.280 55.627 56.048 -0.235 0.000 1.291 40 H CB 1.569 31.258 29.762 -0.121 0.000 1.436 40 H HN 0.660 nan 8.280 nan 0.000 0.480 41 V N 2.436 121.975 119.914 -0.625 0.000 3.040 41 V HA 0.509 4.629 4.120 0.000 0.000 0.312 41 V C -0.538 175.291 176.094 -0.441 0.000 1.115 41 V CA -1.187 60.765 62.300 -0.580 0.000 0.998 41 V CB 2.009 33.342 31.823 -0.817 0.000 1.042 41 V HN 0.672 nan 8.190 nan 0.000 0.433 42 Q N 1.473 121.135 119.800 -0.231 0.000 2.259 42 Q HA 0.564 4.904 4.340 0.000 0.000 0.249 42 Q C -0.506 175.405 176.000 -0.148 0.000 0.914 42 Q CA -0.490 55.215 55.803 -0.162 0.000 0.904 42 Q CB 1.328 30.025 28.738 -0.068 0.000 1.213 42 Q HN 0.908 nan 8.270 nan 0.000 0.428 43 L N 4.386 125.542 121.223 -0.112 0.000 2.653 43 L HA -0.163 4.177 4.340 0.000 0.000 0.288 43 L C 0.086 176.896 176.870 -0.099 0.000 1.243 43 L CA 1.384 56.173 54.840 -0.085 0.000 0.906 43 L CB -0.117 41.902 42.059 -0.067 0.000 1.154 43 L HN 0.909 nan 8.230 nan 0.000 0.498 44 N N 0.758 119.380 118.700 -0.130 0.000 2.965 44 N HA -0.196 4.544 4.740 0.000 0.000 0.232 44 N C -0.163 175.165 175.510 -0.304 0.000 0.913 44 N CA 1.167 54.090 53.050 -0.211 0.000 0.981 44 N CB -1.268 37.138 38.487 -0.136 0.000 1.077 44 N HN 0.671 nan 8.380 nan 0.000 0.589 45 D N -0.110 120.178 120.400 -0.186 0.000 2.354 45 D HA 0.213 4.853 4.640 0.000 0.000 0.238 45 D C 0.429 176.597 176.300 -0.220 0.000 1.250 45 D CA 0.576 54.513 54.000 -0.104 0.000 0.911 45 D CB 0.222 41.039 40.800 0.029 0.000 1.163 45 D HN 0.099 nan 8.370 nan 0.000 0.456 46 Y N -0.949 119.401 120.300 0.083 0.000 2.468 46 Y HA 0.432 4.982 4.550 0.000 0.000 0.342 46 Y C 0.043 176.006 175.900 0.104 0.000 1.021 46 Y CA -1.132 57.015 58.100 0.078 0.000 1.079 46 Y CB 1.738 40.197 38.460 -0.002 0.000 1.226 46 Y HN -0.007 nan 8.280 nan 0.000 0.460 47 V N 3.618 123.684 119.914 0.253 0.000 2.417 47 V HA 0.470 4.590 4.120 0.000 0.000 0.291 47 V C -1.180 174.936 176.094 0.037 0.000 1.024 47 V CA -0.489 61.884 62.300 0.122 0.000 0.861 47 V CB 1.178 33.032 31.823 0.051 0.000 0.985 47 V HN 0.761 nan 8.190 nan 0.000 0.436 48 D N 7.321 127.711 120.400 -0.017 0.000 2.427 48 D HA 0.388 5.028 4.640 0.000 0.000 0.226 48 D C -0.044 176.189 176.300 -0.112 0.000 1.076 48 D CA 0.094 54.044 54.000 -0.083 0.000 0.849 48 D CB 1.664 42.400 40.800 -0.107 0.000 1.052 48 D HN 0.514 nan 8.370 nan 0.000 0.515 49 I N 3.696 124.200 120.570 -0.109 0.000 2.322 49 I HA 0.116 4.286 4.170 0.000 0.000 0.292 49 I C 0.226 176.342 176.117 -0.001 0.000 1.060 49 I CA -0.456 60.820 61.300 -0.040 0.000 1.309 49 I CB 0.703 38.645 38.000 -0.097 0.000 1.415 49 I HN 0.081 nan 8.210 nan 0.000 0.492 50 I N 6.069 126.657 120.570 0.030 0.000 2.312 50 I HA 0.167 4.337 4.170 0.000 0.000 0.291 50 I C 0.476 176.748 176.117 0.258 0.000 1.031 50 I CA -0.388 60.968 61.300 0.092 0.000 1.293 50 I CB 0.727 38.736 38.000 0.015 0.000 1.403 50 I HN 0.552 nan 8.210 nan 0.000 0.484 51 c N 8.115 126.858 118.600 0.238 0.000 2.657 51 c HA 0.202 4.772 4.570 0.000 0.000 0.404 51 c C -1.675 172.597 174.090 0.303 0.000 1.291 51 c CA -0.582 55.923 56.329 0.294 0.000 2.218 51 c CB -0.203 42.463 42.510 0.261 0.000 2.687 51 c HN 0.548 nan 8.230 nan 0.000 0.634 52 P HA 0.087 nan 4.420 nan 0.000 0.265 52 P C -0.750 176.630 177.300 0.133 0.000 1.187 52 P CA 0.899 64.127 63.100 0.214 0.000 0.766 52 P CB 0.242 32.159 31.700 0.361 0.000 0.820 53 H N 1.357 120.231 119.070 -0.327 0.000 2.930 53 H HA 0.599 5.155 4.556 0.000 0.000 0.371 53 H C -1.609 173.347 175.328 -0.620 0.000 1.169 53 H CA -0.525 55.371 56.048 -0.253 0.000 1.157 53 H CB 0.878 30.583 29.762 -0.095 0.000 1.789 53 H HN 0.276 nan 8.280 nan 0.000 0.547 54 Y N 0.989 120.893 120.300 -0.660 0.000 2.457 54 Y HA 0.276 4.826 4.550 0.000 0.000 0.343 54 Y C -0.061 175.570 175.900 -0.448 0.000 0.994 54 Y CA -1.001 56.869 58.100 -0.384 0.000 1.031 54 Y CB 1.808 40.149 38.460 -0.198 0.000 1.246 54 Y HN 0.562 nan 8.280 nan 0.000 0.449 55 E N 1.550 121.694 120.200 -0.094 0.000 2.383 55 E HA -0.000 4.350 4.350 0.000 0.000 0.264 55 E C -0.107 176.486 176.600 -0.012 0.000 1.050 55 E CA -0.100 56.276 56.400 -0.040 0.000 0.896 55 E CB 0.762 30.474 29.700 0.021 0.000 0.982 55 E HN 0.712 nan 8.360 nan 0.000 0.424 56 D N 0.778 121.173 120.400 -0.008 0.000 2.347 56 D HA -0.201 4.439 4.640 0.000 0.000 0.189 56 D C -0.229 175.901 176.300 -0.283 0.000 1.020 56 D CA 1.860 55.808 54.000 -0.087 0.000 0.875 56 D CB -0.075 40.759 40.800 0.057 0.000 0.928 56 D HN 0.378 nan 8.370 nan 0.000 0.454 57 H N -3.073 115.999 119.070 0.004 0.000 2.840 57 H HA 0.580 5.136 4.556 0.000 0.000 0.340 57 H C 0.176 175.508 175.328 0.007 0.000 1.004 57 H CA -0.115 55.932 56.048 -0.001 0.000 1.288 57 H CB 2.097 31.857 29.762 -0.003 0.000 1.607 57 H HN -0.029 nan 8.280 nan 0.000 0.522 58 S N 0.739 116.498 115.700 0.099 0.000 1.962 58 S HA 0.090 4.560 4.470 0.000 0.000 0.193 58 S C -0.490 174.138 174.600 0.047 0.000 0.756 58 S CA -0.004 58.241 58.200 0.075 0.000 1.439 58 S CB 0.377 63.626 63.200 0.082 0.000 0.887 58 S HN 0.230 nan 8.310 nan 0.000 0.347 59 V N 2.591 122.511 119.914 0.009 0.000 2.735 59 V HA 0.908 5.028 4.120 0.000 0.000 0.310 59 V C 0.472 176.503 176.094 -0.106 0.000 1.061 59 V CA -0.667 61.599 62.300 -0.057 0.000 0.913 59 V CB 1.336 33.082 31.823 -0.128 0.000 1.005 59 V HN 0.737 nan 8.190 nan 0.000 0.428 60 A N 1.782 124.547 122.820 -0.092 0.000 2.498 60 A HA 0.224 4.544 4.320 0.000 0.000 0.239 60 A C 1.086 178.579 177.584 -0.152 0.000 1.068 60 A CA -0.068 51.913 52.037 -0.094 0.000 0.766 60 A CB -0.067 18.893 19.000 -0.066 0.000 1.003 60 A HN 0.927 nan 8.150 nan 0.000 0.497 61 D N 2.127 122.444 120.400 -0.139 0.000 2.133 61 D HA -0.185 4.455 4.640 0.000 0.000 0.195 61 D C 2.187 178.393 176.300 -0.157 0.000 0.997 61 D CA 2.010 55.915 54.000 -0.159 0.000 0.840 61 D CB -0.398 40.330 40.800 -0.119 0.000 0.947 61 D HN 0.697 nan 8.370 nan 0.000 0.452 62 A N 0.928 123.675 122.820 -0.121 0.000 1.978 62 A HA -0.096 4.224 4.320 0.000 0.000 0.220 62 A C 2.225 179.745 177.584 -0.107 0.000 1.170 62 A CA 2.131 54.107 52.037 -0.101 0.000 0.636 62 A CB -0.552 18.403 19.000 -0.075 0.000 0.810 62 A HN 0.256 nan 8.150 nan 0.000 0.448 63 A N -1.221 121.517 122.820 -0.137 0.000 2.206 63 A HA 0.351 4.671 4.320 0.000 0.000 0.211 63 A C 1.050 178.482 177.584 -0.253 0.000 1.158 63 A CA 0.007 51.961 52.037 -0.139 0.000 0.761 63 A CB -0.420 18.515 19.000 -0.108 0.000 0.801 63 A HN 0.532 nan 8.150 nan 0.000 0.473 64 M N 1.670 121.032 119.600 -0.396 0.000 2.184 64 M HA 0.126 4.606 4.480 0.000 0.000 0.351 64 M C -0.366 175.814 176.300 -0.199 0.000 1.395 64 M CA 0.191 55.105 55.300 -0.644 0.000 1.117 64 M CB 0.499 32.658 32.600 -0.736 0.000 1.708 64 M HN 0.276 nan 8.290 nan 0.000 0.468 65 E N 3.084 123.301 120.200 0.029 0.000 2.392 65 E HA 0.096 4.446 4.350 0.000 0.000 0.264 65 E C -0.659 175.871 176.600 -0.115 0.000 1.024 65 E CA 0.328 56.710 56.400 -0.030 0.000 0.903 65 E CB 0.700 30.479 29.700 0.131 0.000 0.963 65 E HN 0.536 nan 8.360 nan 0.000 0.432 66 Q N 1.620 121.154 119.800 -0.444 0.000 2.340 66 Q HA 0.408 4.748 4.340 0.000 0.000 0.276 66 Q C -1.608 174.032 176.000 -0.600 0.000 1.048 66 Q CA -0.693 54.916 55.803 -0.323 0.000 0.832 66 Q CB 1.768 30.410 28.738 -0.160 0.000 1.373 66 Q HN 0.447 nan 8.270 nan 0.000 0.409 67 Y N 0.295 120.610 120.300 0.024 0.000 2.553 67 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 67 Y C -0.401 175.449 175.900 -0.084 0.000 1.019 67 Y CA -0.835 57.263 58.100 -0.002 0.000 1.032 67 Y CB 1.535 40.001 38.460 0.009 0.000 1.284 67 Y HN 0.454 nan 8.280 nan 0.000 0.466 68 I N 3.575 124.203 120.570 0.096 0.000 2.353 68 I HA 0.333 4.503 4.170 0.000 0.000 0.293 68 I C -0.748 175.255 176.117 -0.190 0.000 0.992 68 I CA -0.464 60.765 61.300 -0.118 0.000 1.268 68 I CB 0.860 38.754 38.000 -0.176 0.000 1.387 68 I HN 0.287 nan 8.210 nan 0.000 0.478 69 L N 6.667 127.706 121.223 -0.306 0.000 2.317 69 L HA 0.489 4.829 4.340 0.000 0.000 0.281 69 L C -1.170 175.540 176.870 -0.266 0.000 1.024 69 L CA -0.685 54.002 54.840 -0.256 0.000 0.810 69 L CB 1.177 43.094 42.059 -0.237 0.000 1.240 69 L HN 0.440 nan 8.230 nan 0.000 0.427 70 Y N 2.610 122.975 120.300 0.109 0.000 2.499 70 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 70 Y C -0.474 175.532 175.900 0.175 0.000 0.987 70 Y CA -0.879 57.306 58.100 0.141 0.000 1.044 70 Y CB 2.120 40.651 38.460 0.119 0.000 1.245 70 Y HN 0.287 nan 8.280 nan 0.000 0.461 71 L N 5.086 126.456 121.223 0.244 0.000 2.280 71 L HA 0.809 5.149 4.340 0.000 0.000 0.287 71 L C -0.745 176.194 176.870 0.116 0.000 1.023 71 L CA -0.745 54.113 54.840 0.031 0.000 0.819 71 L CB 0.640 42.698 42.059 -0.002 0.000 1.212 71 L HN 0.500 nan 8.230 nan 0.000 0.420 72 V N 1.886 121.888 119.914 0.147 0.000 3.160 72 V HA 0.737 4.857 4.120 0.000 0.000 0.310 72 V C -0.273 175.950 176.094 0.215 0.000 1.181 72 V CA -0.863 61.538 62.300 0.169 0.000 1.047 72 V CB 1.876 33.793 31.823 0.158 0.000 1.068 72 V HN 0.683 nan 8.190 nan 0.000 0.441 73 E N 0.283 120.566 120.200 0.139 0.000 2.351 73 E HA 0.204 4.554 4.350 0.000 0.000 0.255 73 E C 0.987 177.547 176.600 -0.065 0.000 1.188 73 E CA -0.193 56.280 56.400 0.123 0.000 0.940 73 E CB 0.525 30.268 29.700 0.071 0.000 1.094 73 E HN 0.966 nan 8.360 nan 0.000 0.474 74 H N 0.894 119.761 119.070 -0.338 0.000 2.387 74 H HA -0.162 4.394 4.556 0.000 0.000 0.299 74 H C 1.033 176.181 175.328 -0.300 0.000 1.099 74 H CA 2.131 57.735 56.048 -0.740 0.000 1.315 74 H CB 0.587 30.063 29.762 -0.476 0.000 1.380 74 H HN 0.406 nan 8.280 nan 0.000 0.513 75 E N 0.874 120.923 120.200 -0.252 0.000 2.051 75 E HA -0.167 4.183 4.350 0.000 0.000 0.192 75 E C 2.201 178.701 176.600 -0.166 0.000 0.991 75 E CA 1.445 57.713 56.400 -0.220 0.000 0.799 75 E CB -0.205 29.436 29.700 -0.098 0.000 0.748 75 E HN 0.565 nan 8.360 nan 0.000 0.449 76 E N -0.224 119.918 120.200 -0.096 0.000 2.110 76 E HA -0.197 4.153 4.350 0.000 0.000 0.193 76 E C 1.825 178.409 176.600 -0.027 0.000 0.988 76 E CA 1.126 57.494 56.400 -0.053 0.000 0.804 76 E CB -0.325 29.369 29.700 -0.009 0.000 0.745 76 E HN 0.428 nan 8.360 nan 0.000 0.458 77 Y N 1.408 121.597 120.300 -0.185 0.000 2.163 77 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 77 Y C 2.066 177.880 175.900 -0.144 0.000 1.136 77 Y CA 1.460 59.487 58.100 -0.121 0.000 1.147 77 Y CB 0.032 38.348 38.460 -0.241 0.000 0.987 77 Y HN -0.049 nan 8.280 nan 0.000 0.509 78 Q N 0.576 120.262 119.800 -0.189 0.000 2.061 78 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 78 Q C 2.348 178.233 176.000 -0.191 0.000 0.984 78 Q CA 1.986 57.648 55.803 -0.236 0.000 0.846 78 Q CB -0.648 27.933 28.738 -0.263 0.000 0.902 78 Q HN 0.579 nan 8.270 nan 0.000 0.421 79 L N -0.523 120.608 121.223 -0.153 0.000 2.465 79 L HA -0.020 4.320 4.340 0.000 0.000 0.224 79 L C 1.368 178.177 176.870 -0.102 0.000 1.145 79 L CA -0.126 54.648 54.840 -0.109 0.000 0.834 79 L CB -0.140 41.866 42.059 -0.088 0.000 0.944 79 L HN 0.314 nan 8.230 nan 0.000 0.451 80 c N 1.145 119.670 118.600 -0.124 0.000 4.268 80 c HA -0.239 4.331 4.570 0.000 0.000 0.299 80 c C 0.645 174.697 174.090 -0.063 0.000 1.429 80 c CA 0.445 56.725 56.329 -0.082 0.000 2.018 80 c CB -2.195 40.272 42.510 -0.070 0.000 1.277 80 c HN 0.635 nan 8.230 nan 0.000 0.767 81 Q N 0.596 120.347 119.800 -0.082 0.000 2.271 81 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 81 Q C -2.357 173.552 176.000 -0.152 0.000 1.021 81 Q CA -1.136 54.596 55.803 -0.117 0.000 0.802 81 Q CB 2.535 31.219 28.738 -0.089 0.000 1.282 81 Q HN 0.383 nan 8.270 nan 0.000 0.431 82 P HA -0.022 nan 4.420 nan 0.000 0.272 82 P C -0.401 176.818 177.300 -0.134 0.000 1.223 82 P CA 0.041 62.985 63.100 -0.260 0.000 0.784 82 P CB 1.165 32.500 31.700 -0.609 0.000 0.923 83 Q N 0.920 120.683 119.800 -0.062 0.000 2.187 83 Q HA -0.008 4.332 4.340 0.000 0.000 0.199 83 Q C 0.390 176.382 176.000 -0.013 0.000 0.957 83 Q CA 1.018 56.803 55.803 -0.030 0.000 0.857 83 Q CB 0.268 29.002 28.738 -0.007 0.000 0.929 83 Q HN 0.704 nan 8.270 nan 0.000 0.453 84 S N -2.257 113.447 115.700 0.007 0.000 2.611 84 S HA 0.270 4.740 4.470 0.000 0.000 0.268 84 S C -0.161 174.497 174.600 0.096 0.000 1.156 84 S CA -0.777 57.446 58.200 0.037 0.000 0.817 84 S CB 1.269 64.490 63.200 0.036 0.000 1.122 84 S HN 0.050 nan 8.310 nan 0.000 0.466 85 K N 0.538 120.999 120.400 0.103 0.000 2.152 85 K HA -0.080 4.240 4.320 0.000 0.000 0.206 85 K C 1.019 177.694 176.600 0.125 0.000 1.048 85 K CA 2.104 58.473 56.287 0.137 0.000 0.933 85 K CB -0.557 31.993 32.500 0.084 0.000 0.721 85 K HN 0.600 nan 8.250 nan 0.000 0.447 86 D N 0.442 120.897 120.400 0.091 0.000 2.311 86 D HA -0.149 4.491 4.640 0.000 0.000 0.212 86 D C 1.122 177.485 176.300 0.105 0.000 0.972 86 D CA 0.994 55.040 54.000 0.076 0.000 0.887 86 D CB 0.047 40.877 40.800 0.049 0.000 0.915 86 D HN 0.444 nan 8.370 nan 0.000 0.497 87 Q N -0.094 119.803 119.800 0.161 0.000 2.403 87 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 87 Q C 0.085 176.245 176.000 0.266 0.000 0.932 87 Q CA -0.136 55.796 55.803 0.214 0.000 0.945 87 Q CB 0.853 29.730 28.738 0.232 0.000 1.045 87 Q HN 0.065 nan 8.270 nan 0.000 0.511 88 V N 1.738 121.754 119.914 0.170 0.000 2.540 88 V HA -0.099 4.021 4.120 0.000 0.000 0.297 88 V C 1.112 177.212 176.094 0.010 0.000 1.024 88 V CA 0.642 62.888 62.300 -0.090 0.000 1.105 88 V CB 0.864 32.609 31.823 -0.130 0.000 0.938 88 V HN 0.245 nan 8.190 nan 0.000 0.482 89 R N 3.476 123.984 120.500 0.012 0.000 2.142 89 R HA 0.224 4.564 4.340 0.000 0.000 0.204 89 R C -0.029 176.458 176.300 0.312 0.000 1.059 89 R CA 0.614 56.817 56.100 0.172 0.000 1.055 89 R CB 0.451 30.893 30.300 0.238 0.000 0.976 89 R HN 0.758 nan 8.270 nan 0.000 0.483 90 W N 0.103 121.340 121.300 -0.105 0.000 3.161 90 W HA 0.290 4.950 4.660 0.000 0.000 0.314 90 W C -1.594 174.849 176.519 -0.128 0.000 1.245 90 W CA -0.668 56.622 57.345 -0.091 0.000 1.191 90 W CB 1.177 30.591 29.460 -0.075 0.000 1.392 90 W HN -0.123 nan 8.180 nan 0.000 0.568 91 Q N 2.197 121.623 119.800 -0.623 0.000 2.316 91 Q HA 0.321 4.661 4.340 0.000 0.000 0.264 91 Q C -0.625 175.245 176.000 -0.215 0.000 0.987 91 Q CA -0.467 55.120 55.803 -0.360 0.000 0.852 91 Q CB 2.538 31.056 28.738 -0.366 0.000 1.287 91 Q HN 0.319 nan 8.270 nan 0.000 0.448 92 c N 3.494 122.085 118.600 -0.014 0.000 2.861 92 c HA 0.109 4.679 4.570 0.000 0.000 0.542 92 c C 0.923 175.037 174.090 0.040 0.000 1.074 92 c CA -0.600 55.786 56.329 0.095 0.000 1.232 92 c CB -2.121 40.511 42.510 0.203 0.000 1.433 92 c HN 0.710 nan 8.230 nan 0.000 0.606 93 N N 0.270 118.961 118.700 -0.015 0.000 2.275 93 N HA 0.053 4.793 4.740 0.000 0.000 0.236 93 N C 0.103 175.628 175.510 0.024 0.000 1.154 93 N CA -0.186 52.851 53.050 -0.023 0.000 0.866 93 N CB -0.075 38.364 38.487 -0.081 0.000 1.093 93 N HN 0.473 nan 8.380 nan 0.000 0.515 94 R N 0.991 121.541 120.500 0.082 0.000 2.748 94 R HA 0.278 4.618 4.340 0.000 0.000 0.283 94 R C -1.834 174.572 176.300 0.177 0.000 1.507 94 R CA -1.229 54.942 56.100 0.119 0.000 1.666 94 R CB 1.176 31.564 30.300 0.145 0.000 1.237 94 R HN 0.113 nan 8.270 nan 0.000 0.633 95 P HA -0.130 nan 4.420 nan 0.000 0.222 95 P C 0.562 177.988 177.300 0.211 0.000 1.147 95 P CA 1.228 64.476 63.100 0.247 0.000 0.790 95 P CB 0.398 32.209 31.700 0.185 0.000 0.780 96 S N -2.188 113.580 115.700 0.113 0.000 2.711 96 S HA 0.539 5.009 4.470 0.000 0.000 0.247 96 S C 0.651 175.315 174.600 0.107 0.000 1.079 96 S CA -0.630 57.574 58.200 0.007 0.000 1.050 96 S CB -0.494 62.687 63.200 -0.031 0.000 0.885 96 S HN 0.184 nan 8.310 nan 0.000 0.498 97 A N 2.136 125.090 122.820 0.222 0.000 2.584 97 A HA 0.197 4.517 4.320 0.000 0.000 0.239 97 A C 1.358 179.041 177.584 0.166 0.000 1.043 97 A CA 0.109 52.262 52.037 0.193 0.000 0.756 97 A CB 0.065 19.155 19.000 0.151 0.000 0.963 97 A HN 0.589 nan 8.150 nan 0.000 0.511 98 K N 0.971 121.462 120.400 0.151 0.000 2.044 98 K HA -0.202 4.118 4.320 0.000 0.000 0.210 98 K C 1.740 178.393 176.600 0.088 0.000 1.049 98 K CA 1.995 58.358 56.287 0.127 0.000 0.927 98 K CB -0.274 32.303 32.500 0.128 0.000 0.713 98 K HN 1.037 nan 8.250 nan 0.000 0.443 99 H N -0.895 118.216 119.070 0.068 0.000 2.524 99 H HA 0.122 4.679 4.556 0.000 0.000 0.282 99 H C 0.718 176.032 175.328 -0.024 0.000 1.016 99 H CA 1.112 57.175 56.048 0.025 0.000 1.270 99 H CB 0.140 29.909 29.762 0.011 0.000 1.394 99 H HN 0.250 nan 8.280 nan 0.000 0.568 100 G N 0.558 108.890 108.800 -0.781 0.000 2.347 100 G HA2 -0.032 3.928 3.960 0.000 0.000 0.477 100 G HA3 -0.032 3.928 3.960 0.000 0.000 0.477 100 G C -3.193 170.922 174.900 -1.307 0.000 1.349 100 G CA -0.811 43.721 45.100 -0.946 0.000 1.000 100 G HN 0.109 nan 8.290 nan 0.000 0.605 101 P HA 0.289 nan 4.420 nan 0.000 0.264 101 P C 0.060 177.325 177.300 -0.059 0.000 1.183 101 P CA 0.223 63.063 63.100 -0.434 0.000 0.763 101 P CB 0.693 32.316 31.700 -0.128 0.000 0.807 102 E N 2.833 123.103 120.200 0.117 0.000 2.415 102 E HA 0.094 4.444 4.350 0.000 0.000 0.262 102 E C -0.319 176.395 176.600 0.190 0.000 1.038 102 E CA 0.443 56.992 56.400 0.248 0.000 0.921 102 E CB 0.242 30.117 29.700 0.292 0.000 0.950 102 E HN 0.210 nan 8.360 nan 0.000 0.438 103 K N 3.835 124.327 120.400 0.154 0.000 2.513 103 K HA 0.405 4.725 4.320 0.000 0.000 0.251 103 K C -1.905 174.571 176.600 -0.207 0.000 0.939 103 K CA -0.865 55.421 56.287 -0.002 0.000 0.793 103 K CB 0.820 33.304 32.500 -0.027 0.000 1.241 103 K HN 0.437 nan 8.250 nan 0.000 0.431 104 L N 3.228 124.283 121.223 -0.280 0.000 2.265 104 L HA 0.480 4.820 4.340 0.000 0.000 0.289 104 L C -1.230 175.454 176.870 -0.310 0.000 1.033 104 L CA 0.254 54.786 54.840 -0.512 0.000 0.814 104 L CB 1.635 43.421 42.059 -0.455 0.000 1.203 104 L HN 0.576 nan 8.230 nan 0.000 0.423 105 S N 3.839 119.357 115.700 -0.303 0.000 2.461 105 S HA 0.349 4.819 4.470 0.000 0.000 0.322 105 S C -0.442 174.105 174.600 -0.088 0.000 1.063 105 S CA -0.425 57.687 58.200 -0.146 0.000 1.120 105 S CB 0.664 63.788 63.200 -0.128 0.000 0.968 105 S HN 0.627 nan 8.310 nan 0.000 0.467 106 E N 2.906 123.076 120.200 -0.050 0.000 2.146 106 E HA 0.217 4.567 4.350 0.000 0.000 0.282 106 E C -0.414 176.121 176.600 -0.108 0.000 0.989 106 E CA -0.449 55.889 56.400 -0.104 0.000 0.799 106 E CB 0.580 30.192 29.700 -0.146 0.000 1.088 106 E HN 0.346 nan 8.360 nan 0.000 0.397 107 K N 4.581 124.869 120.400 -0.187 0.000 2.276 107 K HA 0.170 4.490 4.320 0.000 0.000 0.285 107 K C -0.787 175.487 176.600 -0.544 0.000 1.062 107 K CA -0.534 55.522 56.287 -0.384 0.000 0.918 107 K CB 0.393 32.673 32.500 -0.366 0.000 1.055 107 K HN 0.493 nan 8.250 nan 0.000 0.477 108 F N 5.074 124.663 119.950 -0.602 0.000 2.659 108 F HA 0.046 4.573 4.527 0.000 0.000 0.360 108 F C 0.624 176.223 175.800 -0.336 0.000 1.218 108 F CA -0.036 57.526 58.000 -0.730 0.000 1.317 108 F CB -0.050 38.527 39.000 -0.705 0.000 1.697 108 F HN 0.445 nan 8.300 nan 0.000 0.637 109 Q N -0.832 118.894 119.800 -0.125 0.000 2.227 109 Q HA 0.413 4.753 4.340 0.000 0.000 0.245 109 Q C 1.153 177.106 176.000 -0.077 0.000 0.926 109 Q CA -0.954 54.799 55.803 -0.084 0.000 0.895 109 Q CB 1.401 30.095 28.738 -0.072 0.000 1.230 109 Q HN 0.222 nan 8.270 nan 0.000 0.450 110 R N 0.729 121.089 120.500 -0.233 0.000 2.073 110 R HA 0.116 4.456 4.340 0.000 0.000 0.229 110 R C -0.577 175.283 176.300 -0.733 0.000 1.120 110 R CA 1.347 57.119 56.100 -0.546 0.000 0.967 110 R CB 0.250 30.102 30.300 -0.746 0.000 0.862 110 R HN 0.604 nan 8.270 nan 0.000 0.436 111 F N -1.629 118.304 119.950 -0.029 0.000 2.563 111 F HA 0.487 5.014 4.527 0.000 0.000 0.316 111 F C -0.024 175.761 175.800 -0.026 0.000 1.076 111 F CA -0.930 57.047 58.000 -0.037 0.000 0.921 111 F CB 2.028 41.012 39.000 -0.027 0.000 1.209 111 F HN -0.246 nan 8.300 nan 0.000 0.462 112 T N 1.711 116.374 114.554 0.181 0.000 2.900 112 T HA 0.530 4.880 4.350 0.000 0.000 0.295 112 T C -2.028 172.741 174.700 0.115 0.000 1.044 112 T CA -1.776 60.396 62.100 0.119 0.000 0.995 112 T CB 1.633 70.552 68.868 0.084 0.000 1.072 112 T HN 0.434 nan 8.240 nan 0.000 0.473 113 P HA 0.229 nan 4.420 nan 0.000 0.245 113 P C -0.323 177.080 177.300 0.173 0.000 1.206 113 P CA 0.026 63.193 63.100 0.112 0.000 0.781 113 P CB -0.015 31.746 31.700 0.102 0.000 0.994 114 F N 2.739 122.690 119.950 0.001 0.000 2.332 114 F HA 0.299 4.826 4.527 0.000 0.000 0.368 114 F C 0.463 176.259 175.800 -0.008 0.000 1.110 114 F CA -1.183 56.817 58.000 -0.001 0.000 1.087 114 F CB 0.477 39.479 39.000 0.003 0.000 1.235 114 F HN -0.276 nan 8.300 nan 0.000 0.470 115 T N 4.380 118.650 114.554 -0.473 0.000 2.916 115 T HA 0.391 4.741 4.350 0.000 0.000 0.303 115 T C 0.854 175.205 174.700 -0.583 0.000 1.025 115 T CA -0.015 61.852 62.100 -0.388 0.000 1.142 115 T CB 0.893 69.589 68.868 -0.286 0.000 0.947 115 T HN 0.867 nan 8.240 nan 0.000 0.544 116 L N -0.146 120.893 121.223 -0.307 0.000 1.988 116 L HA -0.098 4.242 4.340 0.000 0.000 0.490 116 L C 1.224 178.090 176.870 -0.006 0.000 0.728 116 L CA 0.805 55.529 54.840 -0.193 0.000 3.008 116 L CB -2.072 39.824 42.059 -0.273 0.000 0.828 116 L HN 0.934 nan 8.230 nan 0.000 0.711 117 G N 0.663 109.487 108.800 0.039 0.000 2.547 117 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 117 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 117 G C -0.659 174.197 174.900 -0.074 0.000 1.211 117 G CA 0.086 45.242 45.100 0.093 0.000 0.950 117 G HN 0.030 nan 8.290 nan 0.000 0.504 118 K N -0.269 120.024 120.400 -0.178 0.000 2.259 118 K HA 0.404 4.724 4.320 0.000 0.000 0.252 118 K C -0.321 175.857 176.600 -0.704 0.000 0.936 118 K CA -0.453 55.533 56.287 -0.501 0.000 0.810 118 K CB 1.433 33.499 32.500 -0.724 0.000 1.143 118 K HN 0.483 nan 8.250 nan 0.000 0.427 119 E N 3.112 122.896 120.200 -0.693 0.000 2.204 119 E HA 0.344 4.694 4.350 0.000 0.000 0.276 119 E C -0.904 175.176 176.600 -0.867 0.000 0.974 119 E CA -0.675 55.389 56.400 -0.560 0.000 0.815 119 E CB 1.105 30.644 29.700 -0.267 0.000 1.119 119 E HN 0.349 nan 8.360 nan 0.000 0.393 120 F N 1.255 120.957 119.950 -0.413 0.000 2.532 120 F HA 0.449 4.976 4.527 0.000 0.000 0.321 120 F C 0.269 175.922 175.800 -0.245 0.000 1.089 120 F CA -0.922 56.781 58.000 -0.494 0.000 0.926 120 F CB 1.655 40.289 39.000 -0.610 0.000 1.168 120 F HN 0.072 nan 8.300 nan 0.000 0.459 121 K N 1.086 121.551 120.400 0.109 0.000 2.385 121 K HA 0.369 4.689 4.320 0.000 0.000 0.248 121 K C -0.976 175.712 176.600 0.146 0.000 0.955 121 K CA -1.124 55.148 56.287 -0.025 0.000 0.816 121 K CB 2.317 34.622 32.500 -0.324 0.000 1.250 121 K HN 0.581 nan 8.250 nan 0.000 0.434 122 E N 0.143 120.396 120.200 0.088 0.000 2.442 122 E HA 0.020 4.370 4.350 0.000 0.000 0.262 122 E C 0.767 177.494 176.600 0.211 0.000 1.004 122 E CA 1.042 57.504 56.400 0.104 0.000 0.928 122 E CB 0.366 30.092 29.700 0.044 0.000 0.937 122 E HN 0.867 nan 8.360 nan 0.000 0.446 123 G N 2.649 111.530 108.800 0.134 0.000 2.179 123 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 123 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 123 G C 0.006 174.910 174.900 0.007 0.000 0.977 123 G CA 0.092 45.238 45.100 0.077 0.000 0.641 123 G HN 0.705 nan 8.290 nan 0.000 0.533 124 H N -0.047 119.023 119.070 0.001 0.000 2.567 124 H HA 0.651 5.207 4.556 0.000 0.000 0.345 124 H C -0.477 174.714 175.328 -0.228 0.000 1.169 124 H CA -0.096 55.884 56.048 -0.112 0.000 1.227 124 H CB 1.915 31.623 29.762 -0.091 0.000 1.607 124 H HN 0.183 nan 8.280 nan 0.000 0.534 125 S N 0.728 116.179 115.700 -0.416 0.000 2.578 125 S HA 0.488 4.958 4.470 0.000 0.000 0.301 125 S C -1.267 172.629 174.600 -1.175 0.000 1.091 125 S CA -0.625 57.229 58.200 -0.576 0.000 1.032 125 S CB 1.002 63.906 63.200 -0.495 0.000 1.064 125 S HN 0.367 nan 8.310 nan 0.000 0.508 126 Y N 0.115 120.088 120.300 -0.544 0.000 2.576 126 Y HA 0.608 5.158 4.550 0.000 0.000 0.346 126 Y C -1.165 174.267 175.900 -0.780 0.000 1.018 126 Y CA -0.942 56.889 58.100 -0.448 0.000 1.050 126 Y CB 1.355 39.914 38.460 0.165 0.000 1.280 126 Y HN 0.583 nan 8.280 nan 0.000 0.474 127 Y N 0.332 120.657 120.300 0.042 0.000 2.421 127 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 127 Y C -1.435 174.451 175.900 -0.023 0.000 0.996 127 Y CA -1.483 56.642 58.100 0.042 0.000 1.046 127 Y CB 1.501 39.987 38.460 0.043 0.000 1.226 127 Y HN 0.437 nan 8.280 nan 0.000 0.445 128 Y N 3.774 124.400 120.300 0.544 0.000 2.429 128 Y HA 0.746 5.296 4.550 0.000 0.000 0.342 128 Y C 0.053 176.331 175.900 0.630 0.000 1.004 128 Y CA -1.255 57.141 58.100 0.492 0.000 1.075 128 Y CB 1.850 40.551 38.460 0.402 0.000 1.214 128 Y HN 0.501 nan 8.280 nan 0.000 0.455 129 I N -0.740 120.211 120.570 0.636 0.000 3.042 129 I HA 0.918 5.088 4.170 0.000 0.000 0.310 129 I C -0.789 175.637 176.117 0.515 0.000 1.117 129 I CA -0.997 60.657 61.300 0.589 0.000 1.003 129 I CB 2.584 40.796 38.000 0.353 0.000 1.228 129 I HN 0.513 nan 8.210 nan 0.000 0.443 130 S N 1.782 117.790 115.700 0.514 0.000 2.634 130 S HA 0.702 5.172 4.470 0.000 0.000 0.296 130 S C -0.910 173.928 174.600 0.396 0.000 1.104 130 S CA -0.975 57.455 58.200 0.383 0.000 0.920 130 S CB 2.147 65.477 63.200 0.218 0.000 1.111 130 S HN 0.645 nan 8.310 nan 0.000 0.493 131 K N 1.157 121.827 120.400 0.449 0.000 2.371 131 K HA 0.586 4.906 4.320 0.000 0.000 0.251 131 K C -3.069 173.768 176.600 0.394 0.000 0.934 131 K CA -2.323 54.183 56.287 0.365 0.000 0.798 131 K CB 2.082 34.759 32.500 0.295 0.000 1.204 131 K HN 0.470 nan 8.250 nan 0.000 0.427 132 P HA 0.244 nan 4.420 nan 0.000 0.275 132 P C 0.551 177.842 177.300 -0.015 0.000 1.228 132 P CA -0.245 62.917 63.100 0.103 0.000 0.786 132 P CB 0.855 32.592 31.700 0.061 0.000 0.927 133 I N 1.670 122.143 120.570 -0.162 0.000 2.333 133 I HA -0.129 4.041 4.170 0.000 0.000 0.246 133 I C 1.822 177.699 176.117 -0.400 0.000 1.106 133 I CA 1.214 62.337 61.300 -0.295 0.000 1.411 133 I CB -0.361 37.387 38.000 -0.420 0.000 1.082 133 I HN 0.464 nan 8.210 nan 0.000 0.420 134 H N -0.837 118.205 119.070 -0.046 0.000 3.400 134 H HA 0.306 4.862 4.556 0.000 0.000 0.251 134 H C 0.494 175.818 175.328 -0.006 0.000 1.040 134 H CA -0.141 55.892 56.048 -0.024 0.000 1.175 134 H CB 0.330 30.069 29.762 -0.039 0.000 1.487 134 H HN 0.291 nan 8.280 nan 0.000 0.505 135 Q N 1.051 120.900 119.800 0.082 0.000 2.417 135 Q HA 0.063 4.403 4.340 0.000 0.000 0.241 135 Q C -0.181 175.893 176.000 0.123 0.000 1.008 135 Q CA -0.211 55.640 55.803 0.081 0.000 0.901 135 Q CB 1.164 29.920 28.738 0.030 0.000 1.259 135 Q HN 0.262 nan 8.270 nan 0.000 0.489 136 H N 1.159 120.258 119.070 0.048 0.000 2.929 136 H HA -0.030 4.526 4.556 0.000 0.000 0.317 136 H C -0.508 174.863 175.328 0.073 0.000 1.031 136 H CA 0.238 56.318 56.048 0.054 0.000 1.466 136 H CB 0.432 30.219 29.762 0.042 0.000 1.482 136 H HN 0.482 nan 8.280 nan 0.000 0.561 137 E N 4.148 124.096 120.200 -0.419 0.000 1.881 137 E HA -0.091 4.259 4.350 0.000 0.000 0.264 137 E C 0.163 176.432 176.600 -0.551 0.000 1.243 137 E CA -0.076 56.135 56.400 -0.315 0.000 0.965 137 E CB 0.056 29.669 29.700 -0.144 0.000 1.055 137 E HN 0.808 nan 8.360 nan 0.000 0.412 138 D N 3.526 123.746 120.400 -0.299 0.000 2.178 138 D HA -0.108 4.532 4.640 0.000 0.000 0.202 138 D C 0.115 176.392 176.300 -0.039 0.000 0.974 138 D CA 1.177 55.120 54.000 -0.096 0.000 0.841 138 D CB 0.366 41.181 40.800 0.025 0.000 0.953 138 D HN 0.491 nan 8.370 nan 0.000 0.478 139 R N -1.934 118.547 120.500 -0.031 0.000 2.690 139 R HA 0.375 4.715 4.340 0.000 0.000 0.269 139 R C -1.500 174.801 176.300 0.000 0.000 1.037 139 R CA -0.948 55.148 56.100 -0.006 0.000 0.877 139 R CB 0.383 30.689 30.300 0.011 0.000 1.255 139 R HN -0.033 nan 8.270 nan 0.000 0.467 140 c N 3.082 121.684 118.600 0.004 0.000 2.482 140 c HA 0.468 5.038 4.570 0.000 0.000 0.378 140 c C 0.100 174.205 174.090 0.025 0.000 1.284 140 c CA -0.439 55.899 56.329 0.016 0.000 1.826 140 c CB -1.092 41.412 42.510 -0.011 0.000 2.473 140 c HN 0.580 nan 8.230 nan 0.000 0.562 141 L N 8.319 129.557 121.223 0.025 0.000 2.272 141 L HA 0.684 5.024 4.340 0.000 0.000 0.289 141 L C 0.391 177.387 176.870 0.209 0.000 1.032 141 L CA -0.157 54.633 54.840 -0.085 0.000 0.810 141 L CB 0.550 42.311 42.059 -0.497 0.000 1.205 141 L HN 0.826 nan 8.230 nan 0.000 0.422 142 R N 3.281 123.957 120.500 0.293 0.000 2.733 142 R HA 0.839 5.179 4.340 0.000 0.000 0.272 142 R C -2.119 174.493 176.300 0.520 0.000 1.029 142 R CA -1.051 55.358 56.100 0.516 0.000 0.888 142 R CB 1.953 32.430 30.300 0.295 0.000 1.251 142 R HN 0.368 nan 8.270 nan 0.000 0.464 143 L N 0.722 122.370 121.223 0.708 0.000 2.505 143 L HA 0.505 4.845 4.340 0.000 0.000 0.266 143 L C -1.446 175.708 176.870 0.473 0.000 0.954 143 L CA -0.397 54.700 54.840 0.428 0.000 0.852 143 L CB 2.217 44.509 42.059 0.388 0.000 1.282 143 L HN 0.794 nan 8.230 nan 0.000 0.403 144 K N 3.974 124.516 120.400 0.237 0.000 2.185 144 K HA 0.769 5.089 4.320 0.000 0.000 0.269 144 K C -1.690 174.850 176.600 -0.100 0.000 0.987 144 K CA -0.621 55.649 56.287 -0.029 0.000 0.865 144 K CB 1.505 33.969 32.500 -0.059 0.000 1.090 144 K HN 0.533 nan 8.250 nan 0.000 0.450 145 V N 3.623 123.439 119.914 -0.163 0.000 2.407 145 V HA 0.269 4.389 4.120 0.000 0.000 0.291 145 V C -0.645 175.328 176.094 -0.202 0.000 1.018 145 V CA -0.758 61.428 62.300 -0.191 0.000 0.842 145 V CB 1.783 33.516 31.823 -0.150 0.000 0.996 145 V HN 0.848 nan 8.190 nan 0.000 0.426 146 T N 4.496 118.925 114.554 -0.208 0.000 2.771 146 T HA 0.486 4.836 4.350 0.000 0.000 0.281 146 T C -0.147 174.418 174.700 -0.225 0.000 0.982 146 T CA -0.342 61.675 62.100 -0.138 0.000 0.978 146 T CB 1.522 70.378 68.868 -0.021 0.000 0.930 146 T HN 0.341 nan 8.240 nan 0.000 0.447 147 V N 4.829 124.682 119.914 -0.102 0.000 2.461 147 V HA 0.294 4.414 4.120 0.000 0.000 0.275 147 V C 0.597 176.581 176.094 -0.182 0.000 1.047 147 V CA -0.859 61.344 62.300 -0.162 0.000 0.955 147 V CB 0.652 32.511 31.823 0.060 0.000 0.988 147 V HN 0.837 nan 8.190 nan 0.000 0.471 148 K N 5.816 125.998 120.400 -0.364 0.000 2.168 148 K HA 0.524 4.844 4.320 0.000 0.000 0.258 148 K C -0.371 176.194 176.600 -0.058 0.000 1.010 148 K CA -0.304 55.843 56.287 -0.233 0.000 0.929 148 K CB 0.807 33.105 32.500 -0.337 0.000 0.998 148 K HN 0.509 nan 8.250 nan 0.000 0.479 149 I N 0.000 120.577 120.570 0.012 0.000 2.984 149 I HA 0.000 4.170 4.170 0.000 0.000 0.288 149 I CA 0.000 61.311 61.300 0.018 0.000 1.566 149 I CB 0.000 38.018 38.000 0.029 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494