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_D 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 0.000 177.552 177.584 -0.053 0.000 1.274 18 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 18 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 19 D N -0.814 119.491 120.400 -0.160 0.000 1.356 19 D HA 0.105 4.745 4.640 0.000 0.000 0.782 19 D C 0.257 176.540 176.300 -0.028 0.000 0.612 19 D CA 0.519 54.482 54.000 -0.063 0.000 1.278 19 D CB 0.252 41.061 40.800 0.015 0.000 1.260 19 D HN 0.415 nan 8.370 nan 0.000 0.451 20 R N 0.495 120.884 120.500 -0.184 0.000 2.599 20 R HA 0.527 4.867 4.340 0.000 0.000 0.295 20 R C -0.800 175.290 176.300 -0.349 0.000 0.963 20 R CA -0.545 55.487 56.100 -0.113 0.000 0.883 20 R CB 2.020 32.255 30.300 -0.109 0.000 1.171 20 R HN 0.109 nan 8.270 nan 0.000 0.450 21 H N 1.510 120.554 119.070 -0.044 0.000 2.646 21 H HA 0.204 4.760 4.556 0.000 0.000 0.328 21 H C -0.530 174.742 175.328 -0.095 0.000 0.998 21 H CA -0.546 55.459 56.048 -0.072 0.000 1.225 21 H CB 2.093 31.787 29.762 -0.113 0.000 1.457 21 H HN 0.399 nan 8.280 nan 0.000 0.505 22 T N 3.620 118.154 114.554 -0.033 0.000 2.771 22 T HA 0.252 4.602 4.350 0.000 0.000 0.291 22 T C 0.440 175.053 174.700 -0.145 0.000 0.954 22 T CA -0.512 61.487 62.100 -0.168 0.000 1.045 22 T CB 0.870 69.584 68.868 -0.256 0.000 0.917 22 T HN 0.218 nan 8.240 nan 0.000 0.484 23 V N 4.783 124.591 119.914 -0.177 0.000 2.376 23 V HA 0.377 4.497 4.120 0.000 0.000 0.287 23 V C -0.670 175.436 176.094 0.020 0.000 1.015 23 V CA -0.905 61.410 62.300 0.024 0.000 0.834 23 V CB 0.694 32.557 31.823 0.066 0.000 1.001 23 V HN 0.823 nan 8.190 nan 0.000 0.428 24 F N 4.199 124.333 119.950 0.307 0.000 2.405 24 F HA 0.238 4.765 4.527 0.000 0.000 0.358 24 F C 0.467 176.484 175.800 0.361 0.000 1.151 24 F CA -0.193 57.973 58.000 0.278 0.000 1.161 24 F CB 0.581 39.690 39.000 0.183 0.000 1.245 24 F HN 0.569 nan 8.300 nan 0.000 0.545 25 W N 7.443 128.914 121.300 0.285 0.000 2.290 25 W HA 0.216 4.876 4.660 0.000 0.000 0.408 25 W C -1.019 175.466 176.519 -0.056 0.000 0.966 25 W CA -0.473 56.899 57.345 0.045 0.000 1.579 25 W CB -0.109 29.354 29.460 0.005 0.000 1.662 25 W HN 0.658 nan 8.180 nan 0.000 0.341 26 N N 0.098 118.721 118.700 -0.128 0.000 2.708 26 N HA 0.174 4.914 4.740 0.000 0.000 0.257 26 N C 0.270 175.700 175.510 -0.135 0.000 1.373 26 N CA -0.587 52.491 53.050 0.047 0.000 0.843 26 N CB 1.111 39.720 38.487 0.203 0.000 1.503 26 N HN -0.075 nan 8.380 nan 0.000 0.504 27 S N -1.240 114.476 115.700 0.027 0.000 2.561 27 S HA -0.090 4.380 4.470 0.000 0.000 0.225 27 S C 1.165 175.777 174.600 0.020 0.000 0.977 27 S CA 0.746 58.937 58.200 -0.015 0.000 0.926 27 S CB -0.522 62.729 63.200 0.085 0.000 0.769 27 S HN 0.661 nan 8.310 nan 0.000 0.533 28 S N 0.914 116.641 115.700 0.045 0.000 2.540 28 S HA 0.204 4.674 4.470 0.000 0.000 0.218 28 S C 0.317 174.943 174.600 0.044 0.000 0.977 28 S CA -0.564 57.663 58.200 0.045 0.000 0.918 28 S CB -0.586 62.645 63.200 0.051 0.000 0.806 28 S HN 0.406 nan 8.310 nan 0.000 0.496 29 N N 3.362 122.108 118.700 0.078 0.000 2.405 29 N HA 0.271 5.011 4.740 0.000 0.000 0.260 29 N C -2.075 173.500 175.510 0.108 0.000 1.152 29 N CA -1.903 51.224 53.050 0.128 0.000 0.948 29 N CB 1.350 40.023 38.487 0.310 0.000 1.111 29 N HN 0.072 nan 8.380 nan 0.000 0.485 30 P HA -0.039 nan 4.420 nan 0.000 0.230 30 P C 0.557 177.792 177.300 -0.109 0.000 1.158 30 P CA 1.010 64.095 63.100 -0.024 0.000 0.769 30 P CB 0.287 31.961 31.700 -0.043 0.000 0.807 31 K N -1.393 118.859 120.400 -0.246 0.000 2.360 31 K HA -0.056 4.264 4.320 0.000 0.000 0.201 31 K C 1.089 177.295 176.600 -0.657 0.000 1.046 31 K CA 1.037 56.935 56.287 -0.648 0.000 0.945 31 K CB -0.417 31.309 32.500 -1.291 0.000 0.750 31 K HN 0.228 nan 8.250 nan 0.000 0.464 32 F N 1.030 120.819 119.950 -0.269 0.000 2.765 32 F HA 0.088 4.615 4.527 0.000 0.000 0.302 32 F C 1.912 177.656 175.800 -0.093 0.000 1.111 32 F CA -0.044 57.873 58.000 -0.138 0.000 1.359 32 F CB 0.144 39.044 39.000 -0.167 0.000 1.097 32 F HN -0.028 nan 8.300 nan 0.000 0.577 33 R N -0.253 120.275 120.500 0.047 0.000 2.115 33 R HA -0.057 4.283 4.340 0.000 0.000 0.230 33 R C 0.675 176.993 176.300 0.029 0.000 1.111 33 R CA 1.512 57.636 56.100 0.040 0.000 0.976 33 R CB -0.550 29.758 30.300 0.013 0.000 0.870 33 R HN 0.099 nan 8.270 nan 0.000 0.445 34 N N 1.010 119.717 118.700 0.012 0.000 2.251 34 N HA 0.030 4.770 4.740 0.000 0.000 0.217 34 N C -0.672 174.860 175.510 0.036 0.000 1.124 34 N CA 0.145 53.206 53.050 0.019 0.000 0.843 34 N CB 0.667 39.159 38.487 0.008 0.000 1.024 34 N HN 0.332 nan 8.380 nan 0.000 0.501 35 E N 0.053 120.287 120.200 0.057 0.000 2.971 35 E HA -0.201 4.149 4.350 0.000 0.000 0.278 35 E C -0.712 175.948 176.600 0.100 0.000 1.009 35 E CA 1.070 57.510 56.400 0.067 0.000 0.862 35 E CB -0.915 28.794 29.700 0.016 0.000 1.436 35 E HN 0.531 nan 8.360 nan 0.000 0.434 36 D N -0.639 119.831 120.400 0.116 0.000 2.599 36 D HA -0.031 4.609 4.640 0.000 0.000 0.249 36 D C -0.209 176.200 176.300 0.182 0.000 1.313 36 D CA -0.496 53.606 54.000 0.171 0.000 0.815 36 D CB -0.599 40.271 40.800 0.117 0.000 1.077 36 D HN 0.376 nan 8.370 nan 0.000 0.492 37 Y N 1.599 121.865 120.300 -0.056 0.000 2.804 37 Y HA 0.146 4.696 4.550 0.000 0.000 0.338 37 Y C -0.563 175.299 175.900 -0.063 0.000 1.252 37 Y CA 0.525 58.519 58.100 -0.177 0.000 1.576 37 Y CB 0.356 38.498 38.460 -0.530 0.000 1.223 37 Y HN -0.118 nan 8.280 nan 0.000 0.536 38 T N 7.882 122.563 114.554 0.212 0.000 2.886 38 T HA 0.500 4.850 4.350 0.000 0.000 0.292 38 T C -0.617 174.070 174.700 -0.021 0.000 1.012 38 T CA -0.689 61.429 62.100 0.030 0.000 0.982 38 T CB 1.341 70.243 68.868 0.057 0.000 1.018 38 T HN 0.596 nan 8.240 nan 0.000 0.451 39 I N 0.108 120.592 120.570 -0.143 0.000 2.647 39 I HA 0.669 4.839 4.170 0.000 0.000 0.295 39 I C -1.155 174.863 176.117 -0.166 0.000 1.078 39 I CA -1.115 60.098 61.300 -0.145 0.000 1.048 39 I CB 2.183 40.024 38.000 -0.265 0.000 1.239 39 I HN 0.572 nan 8.210 nan 0.000 0.421 40 H N 5.162 124.090 119.070 -0.237 0.000 2.488 40 H HA 0.723 5.279 4.556 0.000 0.000 0.322 40 H C -1.023 174.099 175.328 -0.344 0.000 1.078 40 H CA -0.406 55.506 56.048 -0.227 0.000 1.260 40 H CB 1.463 31.156 29.762 -0.116 0.000 1.425 40 H HN 0.661 nan 8.280 nan 0.000 0.471 41 V N 2.653 122.165 119.914 -0.671 0.000 2.962 41 V HA 0.525 4.645 4.120 0.000 0.000 0.313 41 V C -0.685 175.114 176.094 -0.491 0.000 1.099 41 V CA -1.136 60.775 62.300 -0.649 0.000 0.971 41 V CB 2.224 33.542 31.823 -0.842 0.000 1.028 41 V HN 0.671 nan 8.190 nan 0.000 0.430 42 Q N 1.698 121.331 119.800 -0.279 0.000 2.260 42 Q HA 0.469 4.809 4.340 0.000 0.000 0.242 42 Q C -0.407 175.510 176.000 -0.139 0.000 0.932 42 Q CA -0.751 54.942 55.803 -0.183 0.000 0.891 42 Q CB 1.900 30.583 28.738 -0.092 0.000 1.222 42 Q HN 0.842 nan 8.270 nan 0.000 0.453 43 L N 3.605 124.771 121.223 -0.095 0.000 2.601 43 L HA -0.149 4.191 4.340 0.000 0.000 0.277 43 L C 0.387 177.208 176.870 -0.081 0.000 1.219 43 L CA 1.177 55.975 54.840 -0.069 0.000 0.915 43 L CB -0.239 41.786 42.059 -0.056 0.000 1.160 43 L HN 0.683 nan 8.230 nan 0.000 0.494 44 N N 0.944 119.578 118.700 -0.111 0.000 2.994 44 N HA -0.177 4.563 4.740 0.000 0.000 0.221 44 N C -0.313 175.061 175.510 -0.227 0.000 0.900 44 N CA 0.937 53.882 53.050 -0.174 0.000 1.008 44 N CB -1.166 37.257 38.487 -0.107 0.000 1.053 44 N HN 0.635 nan 8.380 nan 0.000 0.580 45 D N 0.088 120.409 120.400 -0.131 0.000 2.361 45 D HA 0.220 4.860 4.640 0.000 0.000 0.239 45 D C 0.311 176.532 176.300 -0.132 0.000 1.200 45 D CA 0.558 54.536 54.000 -0.037 0.000 0.915 45 D CB 0.251 41.078 40.800 0.046 0.000 1.170 45 D HN 0.070 nan 8.370 nan 0.000 0.444 46 Y N -0.635 119.705 120.300 0.067 0.000 2.409 46 Y HA 0.404 4.955 4.550 0.000 0.000 0.339 46 Y C 0.154 176.106 175.900 0.085 0.000 1.033 46 Y CA -1.129 57.011 58.100 0.065 0.000 1.094 46 Y CB 1.604 40.059 38.460 -0.007 0.000 1.210 46 Y HN -0.013 nan 8.280 nan 0.000 0.456 47 V N 4.063 124.106 119.914 0.216 0.000 2.370 47 V HA 0.458 4.578 4.120 0.000 0.000 0.283 47 V C -1.048 175.068 176.094 0.036 0.000 1.023 47 V CA -0.534 61.822 62.300 0.093 0.000 0.857 47 V CB 0.973 32.783 31.823 -0.021 0.000 0.985 47 V HN 0.746 nan 8.190 nan 0.000 0.443 48 D N 7.620 128.009 120.400 -0.018 0.000 2.412 48 D HA 0.387 5.027 4.640 0.000 0.000 0.224 48 D C -0.011 176.222 176.300 -0.112 0.000 1.093 48 D CA 0.167 54.119 54.000 -0.081 0.000 0.850 48 D CB 1.634 42.369 40.800 -0.109 0.000 1.046 48 D HN 0.522 nan 8.370 nan 0.000 0.507 49 I N 3.284 123.793 120.570 -0.102 0.000 2.325 49 I HA 0.167 4.337 4.170 0.000 0.000 0.291 49 I C 0.106 176.212 176.117 -0.019 0.000 1.019 49 I CA -0.558 60.719 61.300 -0.038 0.000 1.302 49 I CB 1.065 39.022 38.000 -0.072 0.000 1.401 49 I HN 0.080 nan 8.210 nan 0.000 0.485 50 I N 6.048 126.620 120.570 0.005 0.000 2.330 50 I HA 0.216 4.386 4.170 0.000 0.000 0.289 50 I C 0.395 176.631 176.117 0.198 0.000 1.001 50 I CA -0.447 60.866 61.300 0.023 0.000 1.193 50 I CB 0.922 38.832 38.000 -0.149 0.000 1.345 50 I HN 0.578 nan 8.210 nan 0.000 0.461 51 c N 7.798 126.517 118.600 0.199 0.000 2.700 51 c HA 0.201 4.771 4.570 0.000 0.000 0.397 51 c C -1.728 172.531 174.090 0.282 0.000 1.301 51 c CA -0.532 55.959 56.329 0.271 0.000 2.219 51 c CB -0.359 42.299 42.510 0.247 0.000 2.699 51 c HN 0.529 nan 8.230 nan 0.000 0.669 52 P HA 0.165 nan 4.420 nan 0.000 0.266 52 P C -0.815 176.560 177.300 0.125 0.000 1.195 52 P CA 0.771 63.986 63.100 0.192 0.000 0.768 52 P CB 0.255 32.145 31.700 0.318 0.000 0.838 53 H N 1.381 120.269 119.070 -0.304 0.000 2.894 53 H HA 0.593 5.149 4.556 0.000 0.000 0.367 53 H C -1.595 173.426 175.328 -0.511 0.000 1.144 53 H CA -0.491 55.432 56.048 -0.209 0.000 1.180 53 H CB 0.835 30.551 29.762 -0.077 0.000 1.758 53 H HN 0.266 nan 8.280 nan 0.000 0.541 54 Y N 1.191 121.110 120.300 -0.635 0.000 2.492 54 Y HA 0.231 4.781 4.550 0.000 0.000 0.346 54 Y C 0.062 175.711 175.900 -0.418 0.000 0.997 54 Y CA -1.021 56.871 58.100 -0.348 0.000 1.025 54 Y CB 1.743 40.099 38.460 -0.173 0.000 1.263 54 Y HN 0.643 nan 8.280 nan 0.000 0.454 55 E N 1.498 121.659 120.200 -0.067 0.000 2.373 55 E HA 0.070 4.420 4.350 0.000 0.000 0.263 55 E C 0.041 176.619 176.600 -0.036 0.000 1.073 55 E CA 0.171 56.546 56.400 -0.042 0.000 0.894 55 E CB 0.743 30.453 29.700 0.016 0.000 1.008 55 E HN 0.812 nan 8.360 nan 0.000 0.420 56 D N 0.565 120.928 120.400 -0.063 0.000 4.057 56 D HA -0.306 4.334 4.640 0.000 0.000 0.389 56 D C -0.526 175.590 176.300 -0.306 0.000 0.607 56 D CA 2.499 56.414 54.000 -0.141 0.000 0.951 56 D CB -0.500 40.287 40.800 -0.022 0.000 0.346 56 D HN 0.565 nan 8.370 nan 0.000 0.281 57 H N -2.224 116.847 119.070 0.003 0.000 2.544 57 H HA 0.667 5.223 4.556 0.000 0.000 0.342 57 H C 0.713 176.047 175.328 0.011 0.000 1.185 57 H CA 0.204 56.249 56.048 -0.005 0.000 1.264 57 H CB 1.994 31.750 29.762 -0.009 0.000 1.607 57 H HN 0.292 nan 8.280 nan 0.000 0.550 58 S N -1.372 114.409 115.700 0.134 0.000 1.936 58 S HA 0.119 4.589 4.470 0.000 0.000 0.184 58 S C -0.704 173.945 174.600 0.083 0.000 0.757 58 S CA -0.049 58.211 58.200 0.100 0.000 1.740 58 S CB -0.106 63.156 63.200 0.104 0.000 1.156 58 S HN 0.314 nan 8.310 nan 0.000 0.474 59 V N 1.622 121.567 119.914 0.053 0.000 3.147 59 V HA 0.862 4.982 4.120 0.000 0.000 0.299 59 V C 0.128 176.193 176.094 -0.049 0.000 1.302 59 V CA -0.626 61.669 62.300 -0.008 0.000 1.015 59 V CB 1.501 33.294 31.823 -0.050 0.000 1.086 59 V HN 0.737 nan 8.190 nan 0.000 0.437 60 A N 0.852 123.636 122.820 -0.059 0.000 2.445 60 A HA 0.352 4.672 4.320 0.000 0.000 0.242 60 A C 0.947 178.461 177.584 -0.116 0.000 1.075 60 A CA 0.152 52.154 52.037 -0.058 0.000 0.777 60 A CB -0.066 18.906 19.000 -0.047 0.000 1.013 60 A HN 0.952 nan 8.150 nan 0.000 0.493 61 D N 1.834 122.182 120.400 -0.086 0.000 2.106 61 D HA -0.170 4.470 4.640 0.000 0.000 0.191 61 D C 2.159 178.382 176.300 -0.129 0.000 0.997 61 D CA 2.398 56.330 54.000 -0.112 0.000 0.834 61 D CB -0.270 40.491 40.800 -0.065 0.000 0.956 61 D HN 0.683 nan 8.370 nan 0.000 0.448 62 A N 0.213 122.976 122.820 -0.095 0.000 2.070 62 A HA 0.021 4.341 4.320 0.000 0.000 0.220 62 A C 2.121 179.653 177.584 -0.086 0.000 1.159 62 A CA 1.813 53.802 52.037 -0.079 0.000 0.656 62 A CB -0.449 18.517 19.000 -0.057 0.000 0.800 62 A HN 0.239 nan 8.150 nan 0.000 0.453 63 A N -0.940 121.806 122.820 -0.124 0.000 2.169 63 A HA 0.342 4.662 4.320 0.000 0.000 0.212 63 A C 1.086 178.521 177.584 -0.249 0.000 1.153 63 A CA -0.049 51.910 52.037 -0.130 0.000 0.756 63 A CB -0.363 18.579 19.000 -0.097 0.000 0.813 63 A HN 0.510 nan 8.150 nan 0.000 0.471 64 M N 2.065 121.411 119.600 -0.423 0.000 2.292 64 M HA 0.102 4.582 4.480 0.000 0.000 0.342 64 M C -0.480 175.726 176.300 -0.157 0.000 1.538 64 M CA 0.296 55.197 55.300 -0.664 0.000 1.163 64 M CB 0.153 32.323 32.600 -0.715 0.000 1.823 64 M HN 0.282 nan 8.290 nan 0.000 0.462 65 E N 3.212 123.455 120.200 0.073 0.000 2.413 65 E HA 0.074 4.424 4.350 0.000 0.000 0.263 65 E C -0.550 175.993 176.600 -0.094 0.000 1.015 65 E CA 0.361 56.753 56.400 -0.012 0.000 0.916 65 E CB 0.646 30.424 29.700 0.131 0.000 0.947 65 E HN 0.553 nan 8.360 nan 0.000 0.440 66 Q N 1.514 121.068 119.800 -0.410 0.000 2.345 66 Q HA 0.422 4.762 4.340 0.000 0.000 0.275 66 Q C -1.570 174.070 176.000 -0.600 0.000 1.063 66 Q CA -0.709 54.909 55.803 -0.309 0.000 0.819 66 Q CB 1.784 30.430 28.738 -0.153 0.000 1.356 66 Q HN 0.445 nan 8.270 nan 0.000 0.418 67 Y N 0.176 120.486 120.300 0.017 0.000 2.581 67 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 67 Y C -0.473 175.371 175.900 -0.094 0.000 1.036 67 Y CA -0.832 57.258 58.100 -0.016 0.000 1.042 67 Y CB 1.502 39.953 38.460 -0.015 0.000 1.289 67 Y HN 0.457 nan 8.280 nan 0.000 0.471 68 I N 3.375 123.993 120.570 0.081 0.000 2.353 68 I HA 0.332 4.502 4.170 0.000 0.000 0.293 68 I C -0.801 175.204 176.117 -0.187 0.000 0.992 68 I CA -0.426 60.794 61.300 -0.134 0.000 1.268 68 I CB 0.823 38.694 38.000 -0.214 0.000 1.387 68 I HN 0.262 nan 8.210 nan 0.000 0.478 69 L N 6.786 127.836 121.223 -0.289 0.000 2.295 69 L HA 0.469 4.809 4.340 0.000 0.000 0.285 69 L C -1.042 175.688 176.870 -0.232 0.000 1.035 69 L CA -0.638 54.056 54.840 -0.244 0.000 0.806 69 L CB 0.773 42.691 42.059 -0.234 0.000 1.214 69 L HN 0.447 nan 8.230 nan 0.000 0.426 70 Y N 2.852 123.215 120.300 0.105 0.000 2.509 70 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 70 Y C -0.329 175.678 175.900 0.178 0.000 1.038 70 Y CA -0.934 57.249 58.100 0.139 0.000 1.089 70 Y CB 2.038 40.569 38.460 0.118 0.000 1.241 70 Y HN 0.321 nan 8.280 nan 0.000 0.468 71 L N 4.478 125.851 121.223 0.250 0.000 2.319 71 L HA 0.822 5.162 4.340 0.000 0.000 0.281 71 L C -0.947 175.988 176.870 0.107 0.000 1.005 71 L CA -0.712 54.144 54.840 0.028 0.000 0.828 71 L CB 0.768 42.795 42.059 -0.052 0.000 1.227 71 L HN 0.491 nan 8.230 nan 0.000 0.415 72 V N 1.336 121.336 119.914 0.144 0.000 3.160 72 V HA 0.753 4.873 4.120 0.000 0.000 0.310 72 V C -0.381 175.833 176.094 0.200 0.000 1.181 72 V CA -0.818 61.580 62.300 0.163 0.000 1.047 72 V CB 1.861 33.779 31.823 0.158 0.000 1.068 72 V HN 0.644 nan 8.190 nan 0.000 0.441 73 E N 0.298 120.571 120.200 0.122 0.000 2.342 73 E HA 0.259 4.609 4.350 0.000 0.000 0.257 73 E C 1.099 177.653 176.600 -0.076 0.000 1.150 73 E CA -0.174 56.288 56.400 0.103 0.000 0.926 73 E CB 0.351 30.087 29.700 0.060 0.000 1.074 73 E HN 0.963 nan 8.360 nan 0.000 0.449 74 H N 1.234 120.092 119.070 -0.352 0.000 2.321 74 H HA -0.205 4.351 4.556 0.000 0.000 0.295 74 H C 0.904 176.057 175.328 -0.292 0.000 1.102 74 H CA 2.419 58.032 56.048 -0.726 0.000 1.266 74 H CB 0.603 30.087 29.762 -0.463 0.000 1.363 74 H HN 0.372 nan 8.280 nan 0.000 0.492 75 E N 0.788 120.850 120.200 -0.231 0.000 2.051 75 E HA -0.154 4.196 4.350 0.000 0.000 0.192 75 E C 2.228 178.729 176.600 -0.165 0.000 0.991 75 E CA 1.387 57.666 56.400 -0.201 0.000 0.799 75 E CB -0.262 29.391 29.700 -0.077 0.000 0.748 75 E HN 0.575 nan 8.360 nan 0.000 0.449 76 E N -0.203 119.938 120.200 -0.099 0.000 2.110 76 E HA -0.187 4.163 4.350 0.000 0.000 0.193 76 E C 1.818 178.393 176.600 -0.042 0.000 0.988 76 E CA 1.085 57.450 56.400 -0.059 0.000 0.804 76 E CB -0.337 29.352 29.700 -0.018 0.000 0.745 76 E HN 0.434 nan 8.360 nan 0.000 0.458 77 Y N 1.589 121.767 120.300 -0.204 0.000 2.114 77 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 77 Y C 2.109 177.900 175.900 -0.181 0.000 1.143 77 Y CA 1.681 59.686 58.100 -0.158 0.000 1.135 77 Y CB -0.034 38.267 38.460 -0.265 0.000 0.980 77 Y HN -0.028 nan 8.280 nan 0.000 0.499 78 Q N 0.401 120.072 119.800 -0.215 0.000 2.112 78 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 78 Q C 2.308 178.186 176.000 -0.203 0.000 0.987 78 Q CA 2.004 57.654 55.803 -0.256 0.000 0.858 78 Q CB -0.529 28.041 28.738 -0.279 0.000 0.905 78 Q HN 0.580 nan 8.270 nan 0.000 0.420 79 L N -0.450 120.678 121.223 -0.159 0.000 2.478 79 L HA 0.012 4.352 4.340 0.000 0.000 0.223 79 L C 1.325 178.131 176.870 -0.107 0.000 1.140 79 L CA -0.196 54.576 54.840 -0.112 0.000 0.842 79 L CB -0.108 41.898 42.059 -0.088 0.000 0.953 79 L HN 0.338 nan 8.230 nan 0.000 0.452 80 c N 1.267 119.788 118.600 -0.132 0.000 4.268 80 c HA -0.234 4.336 4.570 0.000 0.000 0.299 80 c C 0.575 174.625 174.090 -0.068 0.000 1.429 80 c CA 0.458 56.733 56.329 -0.090 0.000 2.018 80 c CB -2.174 40.291 42.510 -0.075 0.000 1.277 80 c HN 0.674 nan 8.230 nan 0.000 0.767 81 Q N 0.649 120.397 119.800 -0.088 0.000 2.268 81 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 81 Q C -2.432 173.473 176.000 -0.159 0.000 1.006 81 Q CA -1.030 54.699 55.803 -0.123 0.000 0.824 81 Q CB 2.600 31.285 28.738 -0.089 0.000 1.306 81 Q HN 0.393 nan 8.270 nan 0.000 0.424 82 P HA 0.023 nan 4.420 nan 0.000 0.274 82 P C -0.598 176.614 177.300 -0.148 0.000 1.237 82 P CA -0.038 62.893 63.100 -0.282 0.000 0.793 82 P CB 1.235 32.525 31.700 -0.684 0.000 0.977 83 Q N 0.608 120.367 119.800 -0.070 0.000 2.339 83 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 83 Q C 0.363 176.355 176.000 -0.013 0.000 0.925 83 Q CA 0.591 56.374 55.803 -0.034 0.000 0.898 83 Q CB 0.388 29.119 28.738 -0.012 0.000 1.013 83 Q HN 0.632 nan 8.270 nan 0.000 0.504 84 S N -1.602 114.103 115.700 0.008 0.000 2.643 84 S HA 0.269 4.739 4.470 0.000 0.000 0.270 84 S C -0.161 174.501 174.600 0.103 0.000 1.166 84 S CA -0.626 57.599 58.200 0.041 0.000 0.815 84 S CB 1.368 64.591 63.200 0.038 0.000 1.139 84 S HN 0.067 nan 8.310 nan 0.000 0.472 85 K N 0.597 121.061 120.400 0.107 0.000 2.211 85 K HA 0.057 4.377 4.320 0.000 0.000 0.203 85 K C 0.923 177.601 176.600 0.131 0.000 1.050 85 K CA 1.918 58.294 56.287 0.148 0.000 0.945 85 K CB -0.629 31.929 32.500 0.096 0.000 0.732 85 K HN 0.611 nan 8.250 nan 0.000 0.451 86 D N 0.541 120.998 120.400 0.095 0.000 2.311 86 D HA -0.144 4.496 4.640 0.000 0.000 0.212 86 D C 1.189 177.553 176.300 0.108 0.000 0.972 86 D CA 0.998 55.046 54.000 0.079 0.000 0.887 86 D CB 0.086 40.917 40.800 0.052 0.000 0.915 86 D HN 0.413 nan 8.370 nan 0.000 0.497 87 Q N -0.233 119.668 119.800 0.168 0.000 2.451 87 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 87 Q C 0.075 176.235 176.000 0.266 0.000 0.947 87 Q CA -0.085 55.850 55.803 0.221 0.000 0.937 87 Q CB 0.723 29.606 28.738 0.241 0.000 1.025 87 Q HN 0.107 nan 8.270 nan 0.000 0.511 88 V N 1.938 121.961 119.914 0.182 0.000 2.584 88 V HA -0.141 3.979 4.120 0.000 0.000 0.303 88 V C 1.138 177.238 176.094 0.010 0.000 1.035 88 V CA 0.774 63.020 62.300 -0.089 0.000 1.172 88 V CB 0.678 32.416 31.823 -0.141 0.000 0.896 88 V HN 0.263 nan 8.190 nan 0.000 0.486 89 R N 3.505 124.010 120.500 0.009 0.000 2.142 89 R HA 0.224 4.564 4.340 0.000 0.000 0.204 89 R C 0.005 176.491 176.300 0.310 0.000 1.059 89 R CA 0.579 56.784 56.100 0.175 0.000 1.055 89 R CB 0.481 30.927 30.300 0.244 0.000 0.976 89 R HN 0.748 nan 8.270 nan 0.000 0.483 90 W N -0.270 120.970 121.300 -0.100 0.000 3.057 90 W HA 0.313 4.973 4.660 0.000 0.000 0.328 90 W C -1.610 174.833 176.519 -0.127 0.000 1.232 90 W CA -0.600 56.692 57.345 -0.087 0.000 1.187 90 W CB 1.144 30.567 29.460 -0.062 0.000 1.417 90 W HN -0.152 nan 8.180 nan 0.000 0.569 91 Q N 2.249 121.720 119.800 -0.549 0.000 2.327 91 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 91 Q C -0.737 175.167 176.000 -0.161 0.000 1.022 91 Q CA -0.320 55.282 55.803 -0.335 0.000 0.773 91 Q CB 2.187 30.682 28.738 -0.405 0.000 1.251 91 Q HN 0.322 nan 8.270 nan 0.000 0.457 92 c N 3.806 122.407 118.600 0.003 0.000 2.518 92 c HA 0.120 4.690 4.570 0.000 0.000 0.456 92 c C 0.951 175.068 174.090 0.045 0.000 1.016 92 c CA -0.517 55.875 56.329 0.104 0.000 1.210 92 c CB -1.996 40.637 42.510 0.204 0.000 1.542 92 c HN 0.662 nan 8.230 nan 0.000 0.545 93 N N 0.406 119.110 118.700 0.007 0.000 2.365 93 N HA 0.065 4.805 4.740 0.000 0.000 0.257 93 N C -0.073 175.458 175.510 0.035 0.000 1.287 93 N CA -0.280 52.764 53.050 -0.010 0.000 0.882 93 N CB -0.038 38.406 38.487 -0.072 0.000 1.250 93 N HN 0.494 nan 8.380 nan 0.000 0.507 94 R N 1.050 121.606 120.500 0.094 0.000 2.681 94 R HA 0.289 4.629 4.340 0.000 0.000 0.277 94 R C -1.870 174.542 176.300 0.187 0.000 1.563 94 R CA -1.168 55.009 56.100 0.129 0.000 1.673 94 R CB 1.261 31.655 30.300 0.156 0.000 1.258 94 R HN 0.101 nan 8.270 nan 0.000 0.650 95 P HA -0.123 nan 4.420 nan 0.000 0.222 95 P C 0.316 177.730 177.300 0.190 0.000 1.147 95 P CA 1.165 64.410 63.100 0.241 0.000 0.790 95 P CB 0.412 32.234 31.700 0.204 0.000 0.780 96 S N -1.917 113.843 115.700 0.100 0.000 2.661 96 S HA 0.566 5.036 4.470 0.000 0.000 0.245 96 S C 0.633 175.308 174.600 0.125 0.000 1.117 96 S CA -0.719 57.474 58.200 -0.012 0.000 1.091 96 S CB -0.303 62.865 63.200 -0.053 0.000 0.887 96 S HN 0.219 nan 8.310 nan 0.000 0.491 97 A N 2.304 125.279 122.820 0.258 0.000 2.587 97 A HA 0.160 4.480 4.320 0.000 0.000 0.235 97 A C 1.397 179.133 177.584 0.254 0.000 1.044 97 A CA 0.051 52.244 52.037 0.260 0.000 0.754 97 A CB 0.148 19.324 19.000 0.293 0.000 0.968 97 A HN 0.560 nan 8.150 nan 0.000 0.509 98 K N 1.195 121.712 120.400 0.194 0.000 2.103 98 K HA -0.196 4.124 4.320 0.000 0.000 0.207 98 K C 1.536 178.211 176.600 0.124 0.000 1.048 98 K CA 1.869 58.243 56.287 0.145 0.000 0.930 98 K CB -0.214 32.356 32.500 0.116 0.000 0.716 98 K HN 1.023 nan 8.250 nan 0.000 0.444 99 H N -0.582 118.526 119.070 0.064 0.000 2.551 99 H HA 0.178 4.734 4.556 0.000 0.000 0.266 99 H C 0.740 176.042 175.328 -0.043 0.000 0.964 99 H CA 1.070 57.127 56.048 0.016 0.000 1.180 99 H CB 0.299 30.065 29.762 0.006 0.000 1.408 99 H HN 0.213 nan 8.280 nan 0.000 0.563 100 G N 0.634 108.930 108.800 -0.840 0.000 2.353 100 G HA2 -0.080 3.880 3.960 0.000 0.000 0.615 100 G HA3 -0.080 3.880 3.960 0.000 0.000 0.615 100 G C -3.155 170.942 174.900 -1.339 0.000 1.280 100 G CA -0.791 43.659 45.100 -1.084 0.000 1.000 100 G HN 0.173 nan 8.290 nan 0.000 0.516 101 P HA 0.376 nan 4.420 nan 0.000 0.271 101 P C -0.173 177.055 177.300 -0.120 0.000 1.216 101 P CA 0.056 62.885 63.100 -0.452 0.000 0.776 101 P CB 0.953 32.554 31.700 -0.165 0.000 0.881 102 E N 2.780 123.043 120.200 0.104 0.000 2.398 102 E HA 0.169 4.520 4.350 0.000 0.000 0.263 102 E C -0.454 176.248 176.600 0.170 0.000 1.046 102 E CA 0.111 56.651 56.400 0.235 0.000 0.908 102 E CB 0.344 30.218 29.700 0.290 0.000 0.963 102 E HN 0.201 nan 8.360 nan 0.000 0.431 103 K N 3.831 124.315 120.400 0.141 0.000 2.501 103 K HA 0.420 4.740 4.320 0.000 0.000 0.252 103 K C -1.953 174.540 176.600 -0.178 0.000 0.934 103 K CA -0.934 55.352 56.287 -0.001 0.000 0.797 103 K CB 0.940 33.423 32.500 -0.028 0.000 1.270 103 K HN 0.474 nan 8.250 nan 0.000 0.431 104 L N 2.886 123.960 121.223 -0.248 0.000 2.287 104 L HA 0.492 4.832 4.340 0.000 0.000 0.287 104 L C -1.337 175.370 176.870 -0.272 0.000 1.022 104 L CA 0.211 54.779 54.840 -0.454 0.000 0.814 104 L CB 1.772 43.596 42.059 -0.392 0.000 1.217 104 L HN 0.594 nan 8.230 nan 0.000 0.420 105 S N 3.769 119.312 115.700 -0.261 0.000 2.520 105 S HA 0.365 4.835 4.470 0.000 0.000 0.324 105 S C -0.570 173.990 174.600 -0.067 0.000 1.069 105 S CA -0.447 57.688 58.200 -0.108 0.000 1.121 105 S CB 0.868 64.020 63.200 -0.081 0.000 0.971 105 S HN 0.637 nan 8.310 nan 0.000 0.463 106 E N 2.907 123.090 120.200 -0.030 0.000 2.115 106 E HA 0.219 4.569 4.350 0.000 0.000 0.282 106 E C -0.420 176.103 176.600 -0.128 0.000 0.987 106 E CA -0.451 55.896 56.400 -0.088 0.000 0.797 106 E CB 0.569 30.223 29.700 -0.077 0.000 1.086 106 E HN 0.365 nan 8.360 nan 0.000 0.397 107 K N 4.632 124.890 120.400 -0.236 0.000 2.258 107 K HA 0.165 4.485 4.320 0.000 0.000 0.284 107 K C -0.777 175.490 176.600 -0.555 0.000 1.051 107 K CA -0.563 55.464 56.287 -0.433 0.000 0.923 107 K CB 0.402 32.636 32.500 -0.442 0.000 1.046 107 K HN 0.484 nan 8.250 nan 0.000 0.474 108 F N 5.064 124.641 119.950 -0.621 0.000 2.651 108 F HA 0.031 4.558 4.527 0.000 0.000 0.369 108 F C 0.742 176.340 175.800 -0.336 0.000 1.187 108 F CA -0.019 57.533 58.000 -0.746 0.000 1.335 108 F CB -0.164 38.406 39.000 -0.717 0.000 1.707 108 F HN 0.447 nan 8.300 nan 0.000 0.637 109 Q N -0.722 118.998 119.800 -0.133 0.000 2.260 109 Q HA 0.358 4.698 4.340 0.000 0.000 0.242 109 Q C 1.205 177.168 176.000 -0.061 0.000 0.932 109 Q CA -0.898 54.859 55.803 -0.077 0.000 0.891 109 Q CB 1.374 30.071 28.738 -0.068 0.000 1.222 109 Q HN 0.260 nan 8.270 nan 0.000 0.453 110 R N 1.015 121.393 120.500 -0.203 0.000 2.092 110 R HA 0.083 4.423 4.340 0.000 0.000 0.231 110 R C -0.578 175.330 176.300 -0.654 0.000 1.119 110 R CA 1.398 57.205 56.100 -0.489 0.000 0.970 110 R CB 0.219 30.069 30.300 -0.751 0.000 0.864 110 R HN 0.599 nan 8.270 nan 0.000 0.440 111 F N -1.634 118.297 119.950 -0.031 0.000 2.563 111 F HA 0.482 5.009 4.527 0.000 0.000 0.316 111 F C 0.008 175.790 175.800 -0.030 0.000 1.076 111 F CA -0.909 57.068 58.000 -0.040 0.000 0.921 111 F CB 2.057 41.041 39.000 -0.027 0.000 1.209 111 F HN -0.243 nan 8.300 nan 0.000 0.462 112 T N 2.134 116.798 114.554 0.184 0.000 2.900 112 T HA 0.524 4.874 4.350 0.000 0.000 0.295 112 T C -2.004 172.761 174.700 0.109 0.000 1.044 112 T CA -1.759 60.412 62.100 0.118 0.000 0.995 112 T CB 1.694 70.612 68.868 0.083 0.000 1.072 112 T HN 0.480 nan 8.240 nan 0.000 0.473 113 P HA 0.235 nan 4.420 nan 0.000 0.249 113 P C -0.349 177.044 177.300 0.156 0.000 1.229 113 P CA -0.051 63.108 63.100 0.098 0.000 0.788 113 P CB -0.002 31.749 31.700 0.086 0.000 1.072 114 F N 2.692 122.642 119.950 -0.001 0.000 2.375 114 F HA 0.315 4.842 4.527 0.000 0.000 0.361 114 F C 0.660 176.454 175.800 -0.010 0.000 1.117 114 F CA -0.764 57.234 58.000 -0.003 0.000 1.037 114 F CB 0.830 39.831 39.000 0.001 0.000 1.192 114 F HN -0.251 nan 8.300 nan 0.000 0.452 115 T N 3.462 117.763 114.554 -0.421 0.000 2.860 115 T HA 0.441 4.791 4.350 0.000 0.000 0.299 115 T C 1.059 175.490 174.700 -0.449 0.000 1.045 115 T CA -0.030 61.885 62.100 -0.310 0.000 1.071 115 T CB 1.255 69.971 68.868 -0.254 0.000 0.985 115 T HN 0.846 nan 8.240 nan 0.000 0.537 116 L N -1.913 119.159 121.223 -0.251 0.000 2.756 116 L HA -0.154 4.186 4.340 0.000 0.000 0.430 116 L C 1.283 178.159 176.870 0.009 0.000 0.699 116 L CA 1.313 56.044 54.840 -0.181 0.000 3.148 116 L CB -2.335 39.544 42.059 -0.301 0.000 0.671 116 L HN 0.992 nan 8.230 nan 0.000 0.752 117 G N 0.421 109.270 108.800 0.081 0.000 2.557 117 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 117 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 117 G C -0.598 174.270 174.900 -0.053 0.000 1.237 117 G CA 0.201 45.371 45.100 0.116 0.000 0.978 117 G HN 0.115 nan 8.290 nan 0.000 0.498 118 K N -0.553 119.756 120.400 -0.153 0.000 2.259 118 K HA 0.457 4.777 4.320 0.000 0.000 0.249 118 K C -0.467 175.720 176.600 -0.689 0.000 0.942 118 K CA -0.481 55.529 56.287 -0.461 0.000 0.816 118 K CB 1.616 33.717 32.500 -0.665 0.000 1.155 118 K HN 0.468 nan 8.250 nan 0.000 0.428 119 E N 2.617 122.367 120.200 -0.749 0.000 2.195 119 E HA 0.373 4.723 4.350 0.000 0.000 0.271 119 E C -1.006 175.041 176.600 -0.921 0.000 0.923 119 E CA -0.721 55.318 56.400 -0.601 0.000 0.790 119 E CB 1.272 30.802 29.700 -0.283 0.000 1.155 119 E HN 0.357 nan 8.360 nan 0.000 0.402 120 F N 1.251 120.947 119.950 -0.423 0.000 2.546 120 F HA 0.473 5.000 4.527 0.000 0.000 0.320 120 F C 0.236 175.878 175.800 -0.263 0.000 1.076 120 F CA -0.874 56.822 58.000 -0.506 0.000 0.928 120 F CB 1.767 40.422 39.000 -0.575 0.000 1.189 120 F HN 0.059 nan 8.300 nan 0.000 0.465 121 K N 1.128 121.574 120.400 0.078 0.000 2.426 121 K HA 0.325 4.645 4.320 0.000 0.000 0.251 121 K C -1.089 175.566 176.600 0.093 0.000 0.941 121 K CA -1.097 55.139 56.287 -0.086 0.000 0.808 121 K CB 2.355 34.569 32.500 -0.476 0.000 1.265 121 K HN 0.588 nan 8.250 nan 0.000 0.432 122 E N 0.310 120.547 120.200 0.062 0.000 2.465 122 E HA -0.011 4.339 4.350 0.000 0.000 0.260 122 E C 0.772 177.522 176.600 0.249 0.000 0.980 122 E CA 1.075 57.546 56.400 0.118 0.000 0.927 122 E CB 0.254 29.987 29.700 0.056 0.000 0.934 122 E HN 0.886 nan 8.360 nan 0.000 0.459 123 G N 2.935 111.855 108.800 0.200 0.000 2.176 123 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 123 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 123 G C 0.008 174.974 174.900 0.111 0.000 0.979 123 G CA -0.037 45.154 45.100 0.151 0.000 0.641 123 G HN 0.718 nan 8.290 nan 0.000 0.530 124 H N -0.137 118.952 119.070 0.032 0.000 2.651 124 H HA 0.674 5.230 4.556 0.000 0.000 0.353 124 H C -0.537 174.666 175.328 -0.209 0.000 1.178 124 H CA -0.193 55.800 56.048 -0.090 0.000 1.224 124 H CB 1.959 31.672 29.762 -0.083 0.000 1.702 124 H HN 0.180 nan 8.280 nan 0.000 0.550 125 S N 0.514 115.979 115.700 -0.393 0.000 2.568 125 S HA 0.470 4.940 4.470 0.000 0.000 0.302 125 S C -1.329 172.599 174.600 -1.121 0.000 1.082 125 S CA -0.637 57.227 58.200 -0.558 0.000 1.009 125 S CB 0.993 63.911 63.200 -0.469 0.000 1.069 125 S HN 0.349 nan 8.310 nan 0.000 0.500 126 Y N 0.317 120.301 120.300 -0.527 0.000 2.545 126 Y HA 0.582 5.132 4.550 0.000 0.000 0.348 126 Y C -1.135 174.316 175.900 -0.749 0.000 1.002 126 Y CA -0.938 56.926 58.100 -0.393 0.000 1.039 126 Y CB 1.331 39.908 38.460 0.194 0.000 1.271 126 Y HN 0.581 nan 8.280 nan 0.000 0.467 127 Y N 0.787 121.129 120.300 0.070 0.000 2.406 127 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 127 Y C -1.319 174.611 175.900 0.050 0.000 0.975 127 Y CA -1.547 56.596 58.100 0.071 0.000 1.056 127 Y CB 1.242 39.722 38.460 0.033 0.000 1.210 127 Y HN 0.444 nan 8.280 nan 0.000 0.448 128 Y N 3.900 124.525 120.300 0.542 0.000 2.409 128 Y HA 0.726 5.276 4.550 0.000 0.000 0.339 128 Y C 0.165 176.442 175.900 0.628 0.000 1.033 128 Y CA -1.242 57.161 58.100 0.506 0.000 1.094 128 Y CB 1.739 40.462 38.460 0.439 0.000 1.210 128 Y HN 0.518 nan 8.280 nan 0.000 0.456 129 I N -0.729 120.226 120.570 0.642 0.000 2.934 129 I HA 0.901 5.071 4.170 0.000 0.000 0.306 129 I C -0.775 175.645 176.117 0.506 0.000 1.110 129 I CA -0.921 60.728 61.300 0.583 0.000 1.019 129 I CB 2.574 40.788 38.000 0.355 0.000 1.227 129 I HN 0.529 nan 8.210 nan 0.000 0.434 130 S N 2.230 118.233 115.700 0.504 0.000 2.677 130 S HA 0.716 5.186 4.470 0.000 0.000 0.304 130 S C -0.876 173.954 174.600 0.383 0.000 1.108 130 S CA -0.950 57.465 58.200 0.359 0.000 0.944 130 S CB 2.096 65.379 63.200 0.138 0.000 1.127 130 S HN 0.646 nan 8.310 nan 0.000 0.511 131 K N 1.357 122.016 120.400 0.431 0.000 2.427 131 K HA 0.575 4.895 4.320 0.000 0.000 0.252 131 K C -3.090 173.745 176.600 0.392 0.000 0.931 131 K CA -2.249 54.255 56.287 0.362 0.000 0.793 131 K CB 2.087 34.776 32.500 0.315 0.000 1.211 131 K HN 0.477 nan 8.250 nan 0.000 0.426 132 P HA 0.247 nan 4.420 nan 0.000 0.275 132 P C 0.624 177.911 177.300 -0.022 0.000 1.228 132 P CA -0.270 62.891 63.100 0.100 0.000 0.786 132 P CB 0.880 32.620 31.700 0.068 0.000 0.927 133 I N 1.666 122.129 120.570 -0.179 0.000 2.277 133 I HA -0.130 4.040 4.170 0.000 0.000 0.243 133 I C 1.803 177.668 176.117 -0.421 0.000 1.094 133 I CA 1.233 62.334 61.300 -0.330 0.000 1.393 133 I CB -0.417 37.296 38.000 -0.478 0.000 1.078 133 I HN 0.466 nan 8.210 nan 0.000 0.417 134 H N -0.697 118.351 119.070 -0.037 0.000 3.091 134 H HA 0.313 4.869 4.556 0.000 0.000 0.249 134 H C 0.549 175.880 175.328 0.004 0.000 0.985 134 H CA -0.096 55.942 56.048 -0.016 0.000 1.177 134 H CB 0.396 30.139 29.762 -0.031 0.000 1.456 134 H HN 0.293 nan 8.280 nan 0.000 0.467 135 Q N 0.887 120.740 119.800 0.089 0.000 2.312 135 Q HA 0.102 4.442 4.340 0.000 0.000 0.236 135 Q C -0.275 175.808 176.000 0.139 0.000 0.965 135 Q CA -0.391 55.468 55.803 0.094 0.000 0.894 135 Q CB 1.281 30.045 28.738 0.044 0.000 1.225 135 Q HN 0.253 nan 8.270 nan 0.000 0.478 136 H N 1.222 120.324 119.070 0.054 0.000 2.803 136 H HA -0.018 4.538 4.556 0.000 0.000 0.330 136 H C -0.671 174.704 175.328 0.078 0.000 1.057 136 H CA 0.259 56.343 56.048 0.059 0.000 1.458 136 H CB 0.498 30.288 29.762 0.047 0.000 1.470 136 H HN 0.456 nan 8.280 nan 0.000 0.560 137 E N 4.036 124.034 120.200 -0.336 0.000 2.029 137 E HA -0.035 4.315 4.350 0.000 0.000 0.276 137 E C -0.176 176.100 176.600 -0.540 0.000 1.163 137 E CA -0.376 55.861 56.400 -0.271 0.000 0.909 137 E CB 0.240 29.867 29.700 -0.121 0.000 1.046 137 E HN 0.792 nan 8.360 nan 0.000 0.406 138 D N 4.811 125.040 120.400 -0.285 0.000 2.349 138 D HA 0.004 4.644 4.640 0.000 0.000 0.214 138 D C 0.051 176.321 176.300 -0.050 0.000 1.063 138 D CA -0.122 53.786 54.000 -0.153 0.000 0.847 138 D CB 0.087 40.901 40.800 0.023 0.000 0.933 138 D HN 0.430 nan 8.370 nan 0.000 0.513 139 R N -1.834 118.641 120.500 -0.041 0.000 2.664 139 R HA 0.447 4.787 4.340 0.000 0.000 0.260 139 R C -1.634 174.670 176.300 0.007 0.000 1.062 139 R CA -0.960 55.137 56.100 -0.005 0.000 0.902 139 R CB 0.384 30.691 30.300 0.012 0.000 1.258 139 R HN -0.019 nan 8.270 nan 0.000 0.465 140 c N 3.683 122.289 118.600 0.011 0.000 2.347 140 c HA 0.542 5.112 4.570 0.000 0.000 0.353 140 c C -0.044 174.078 174.090 0.052 0.000 1.273 140 c CA -0.475 55.869 56.329 0.025 0.000 1.861 140 c CB -0.685 41.819 42.510 -0.010 0.000 2.420 140 c HN 0.664 nan 8.230 nan 0.000 0.542 141 L N 8.063 129.333 121.223 0.079 0.000 2.287 141 L HA 0.664 5.004 4.340 0.000 0.000 0.287 141 L C 0.312 177.362 176.870 0.299 0.000 1.022 141 L CA -0.193 54.669 54.840 0.037 0.000 0.814 141 L CB 0.600 42.481 42.059 -0.296 0.000 1.217 141 L HN 0.818 nan 8.230 nan 0.000 0.420 142 R N 3.287 123.992 120.500 0.341 0.000 2.764 142 R HA 0.875 5.215 4.340 0.000 0.000 0.270 142 R C -1.923 174.669 176.300 0.487 0.000 1.014 142 R CA -1.072 55.330 56.100 0.502 0.000 0.904 142 R CB 2.199 32.653 30.300 0.256 0.000 1.236 142 R HN 0.358 nan 8.270 nan 0.000 0.466 143 L N 0.598 122.231 121.223 0.684 0.000 2.464 143 L HA 0.508 4.848 4.340 0.000 0.000 0.266 143 L C -1.425 175.724 176.870 0.466 0.000 0.965 143 L CA -0.454 54.629 54.840 0.406 0.000 0.833 143 L CB 2.274 44.513 42.059 0.301 0.000 1.296 143 L HN 0.792 nan 8.230 nan 0.000 0.405 144 K N 3.929 124.455 120.400 0.210 0.000 2.185 144 K HA 0.754 5.074 4.320 0.000 0.000 0.269 144 K C -1.718 174.809 176.600 -0.122 0.000 0.987 144 K CA -0.626 55.620 56.287 -0.067 0.000 0.865 144 K CB 1.508 33.946 32.500 -0.102 0.000 1.090 144 K HN 0.533 nan 8.250 nan 0.000 0.450 145 V N 3.598 123.421 119.914 -0.152 0.000 2.409 145 V HA 0.286 4.406 4.120 0.000 0.000 0.291 145 V C -0.535 175.467 176.094 -0.154 0.000 1.020 145 V CA -0.750 61.446 62.300 -0.173 0.000 0.848 145 V CB 1.767 33.497 31.823 -0.155 0.000 0.990 145 V HN 0.840 nan 8.190 nan 0.000 0.430 146 T N 4.405 118.868 114.554 -0.153 0.000 2.771 146 T HA 0.472 4.822 4.350 0.000 0.000 0.281 146 T C -0.154 174.505 174.700 -0.067 0.000 0.982 146 T CA -0.338 61.729 62.100 -0.055 0.000 0.978 146 T CB 1.535 70.412 68.868 0.015 0.000 0.930 146 T HN 0.347 nan 8.240 nan 0.000 0.447 147 V N 5.139 125.073 119.914 0.033 0.000 2.432 147 V HA 0.251 4.371 4.120 0.000 0.000 0.271 147 V C 0.569 176.657 176.094 -0.010 0.000 1.046 147 V CA -0.910 61.376 62.300 -0.024 0.000 0.945 147 V CB 0.336 32.251 31.823 0.154 0.000 0.992 147 V HN 0.853 nan 8.190 nan 0.000 0.471 148 K N 6.027 126.332 120.400 -0.159 0.000 2.219 148 K HA 0.494 4.814 4.320 0.000 0.000 0.258 148 K C -0.234 176.390 176.600 0.040 0.000 1.008 148 K CA -0.207 56.091 56.287 0.017 0.000 0.928 148 K CB 0.610 33.054 32.500 -0.093 0.000 0.983 148 K HN 0.489 nan 8.250 nan 0.000 0.484 149 I N 0.000 120.614 120.570 0.074 0.000 2.984 149 I HA 0.000 4.170 4.170 0.000 0.000 0.288 149 I CA 0.000 61.330 61.300 0.051 0.000 1.566 149 I CB 0.000 38.030 38.000 0.050 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494