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 3a3t_1_E DATA FIRST_RESID -4 DATA SEQUENCE DDDKXXXXXX XXXXXXXXXX XXXXXXXXAG LVEGQNYTVL ANPIPQQQAG DATA SEQUENCE KVEVLEFFGY FCPHCAHLEP VLSKHAKSFK DDMYLRTEHV VWQKEMLTLA DATA SEQUENCE RLAAAVDMAA ADSKDVANSH IFDAMVNQKI KLQNPEVLKK WLGEQTAFDG DATA SEQUENCE KKVLAAYESP ESQARADKMQ ELTETFQIDG TPTVIVGGKY KVEFADWESG DATA SEQUENCE MNTIDLLADK VREEQKA 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.304 176.300 0.006 0.000 2.045 -4 D CA 0.000 54.004 54.000 0.007 0.000 0.868 -4 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 -3 D N 0.754 121.155 120.400 0.001 0.000 2.472 -3 D HA 0.302 4.942 4.640 0.000 0.000 0.237 -3 D C -0.576 175.725 176.300 0.002 0.000 1.141 -3 D CA 0.558 54.559 54.000 0.001 0.000 0.875 -3 D CB 0.124 40.922 40.800 -0.002 0.000 1.192 -3 D HN 0.155 nan 8.370 nan 0.000 0.450 -2 D N 1.187 121.590 120.400 0.004 0.000 2.339 -2 D HA 0.287 4.928 4.640 0.000 0.000 0.245 -2 D C 0.347 176.648 176.300 0.002 0.000 1.115 -2 D CA 0.094 54.099 54.000 0.008 0.000 0.917 -2 D CB 0.963 41.765 40.800 0.003 0.000 1.192 -2 D HN 0.167 nan 8.370 nan 0.000 0.428 25 G N 0.154 108.953 108.800 -0.001 0.000 2.179 25 G HA2 -0.116 3.845 3.960 0.000 0.000 0.260 25 G HA3 -0.116 3.845 3.960 0.000 0.000 0.260 25 G C 0.227 175.138 174.900 0.019 0.000 0.977 25 G CA 0.497 45.597 45.100 -0.001 0.000 0.641 25 G HN 1.603 nan 8.290 nan 0.000 0.533 26 L N 1.137 122.384 121.223 0.041 0.000 2.725 26 L HA 0.501 4.842 4.340 0.000 0.000 0.270 26 L C -0.399 176.577 176.870 0.175 0.000 1.422 26 L CA -0.325 54.580 54.840 0.109 0.000 0.770 26 L CB 1.200 43.268 42.059 0.015 0.000 1.081 26 L HN -0.006 nan 8.230 nan 0.000 0.527 27 V N 0.734 120.704 119.914 0.094 0.000 2.384 27 V HA 0.239 4.359 4.120 0.000 0.000 0.287 27 V C 0.366 176.269 176.094 -0.318 0.000 1.020 27 V CA -0.623 61.649 62.300 -0.046 0.000 0.850 27 V CB 2.095 33.885 31.823 -0.056 0.000 0.987 27 V HN 0.391 nan 8.190 nan 0.000 0.436 28 E N 3.209 123.105 120.200 -0.507 0.000 2.415 28 E HA 0.348 4.698 4.350 0.000 0.000 0.263 28 E C 1.244 177.601 176.600 -0.405 0.000 0.995 28 E CA 1.074 56.975 56.400 -0.830 0.000 0.915 28 E CB 0.566 29.945 29.700 -0.536 0.000 0.951 28 E HN 1.016 nan 8.360 nan 0.000 0.449 29 G N 3.488 112.071 108.800 -0.361 0.000 2.241 29 G HA2 -0.320 3.641 3.960 0.000 0.000 0.244 29 G HA3 -0.320 3.641 3.960 0.000 0.000 0.244 29 G C 0.883 175.703 174.900 -0.132 0.000 0.998 29 G CA 0.622 45.614 45.100 -0.180 0.000 0.621 29 G HN 0.575 nan 8.290 nan 0.000 0.519 30 Q N -0.222 119.486 119.800 -0.154 0.000 2.619 30 Q HA 0.303 4.643 4.340 0.000 0.000 0.230 30 Q C 1.982 177.939 176.000 -0.073 0.000 0.871 30 Q CA 1.365 57.114 55.803 -0.091 0.000 0.934 30 Q CB -0.074 28.619 28.738 -0.075 0.000 1.183 30 Q HN 0.381 nan 8.270 nan 0.000 0.631 31 N N -0.821 117.833 118.700 -0.077 0.000 2.294 31 N HA 0.136 4.877 4.740 0.000 0.000 0.186 31 N C -0.637 174.915 175.510 0.071 0.000 1.107 31 N CA 0.343 53.388 53.050 -0.008 0.000 0.884 31 N CB 1.283 39.797 38.487 0.044 0.000 1.030 31 N HN 0.292 nan 8.380 nan 0.000 0.482 32 Y N -2.001 118.263 120.300 -0.060 0.000 2.656 32 Y HA 0.582 5.133 4.550 0.001 0.000 0.334 32 Y C -1.208 174.704 175.900 0.020 0.000 1.179 32 Y CA -1.001 57.082 58.100 -0.029 0.000 1.050 32 Y CB 0.847 39.281 38.460 -0.043 0.000 1.308 32 Y HN -0.356 nan 8.280 nan 0.000 0.456 33 T N 1.994 116.654 114.554 0.176 0.000 2.893 33 T HA 0.605 4.955 4.350 0.000 0.000 0.291 33 T C -1.367 173.509 174.700 0.292 0.000 1.028 33 T CA -0.696 61.470 62.100 0.109 0.000 0.995 33 T CB 1.862 70.781 68.868 0.084 0.000 1.051 33 T HN 0.609 nan 8.240 nan 0.000 0.470 34 V N 3.756 123.805 119.914 0.225 0.000 2.394 34 V HA 0.352 4.472 4.120 0.000 0.000 0.282 34 V C -0.227 175.934 176.094 0.111 0.000 1.031 34 V CA -0.793 61.653 62.300 0.244 0.000 0.881 34 V CB 1.215 33.188 31.823 0.251 0.000 0.982 34 V HN 0.637 nan 8.190 nan 0.000 0.451 35 L N 4.306 125.561 121.223 0.052 0.000 2.410 35 L HA 0.263 4.603 4.340 0.000 0.000 0.273 35 L C 1.476 178.373 176.870 0.045 0.000 1.152 35 L CA 0.981 55.849 54.840 0.047 0.000 0.855 35 L CB 0.940 43.008 42.059 0.016 0.000 1.129 35 L HN 0.786 nan 8.230 nan 0.000 0.463 36 A N 3.938 126.799 122.820 0.068 0.000 1.902 36 A HA -0.065 4.255 4.320 0.000 0.000 0.217 36 A C 0.788 178.414 177.584 0.070 0.000 1.181 36 A CA 1.250 53.322 52.037 0.059 0.000 0.623 36 A CB -0.281 18.752 19.000 0.054 0.000 0.818 36 A HN 0.762 nan 8.150 nan 0.000 0.443 37 N N 0.401 119.174 118.700 0.122 0.000 2.442 37 N HA 0.387 5.127 4.740 0.000 0.000 0.274 37 N C -3.207 172.443 175.510 0.234 0.000 1.002 37 N CA -1.196 51.958 53.050 0.174 0.000 0.910 37 N CB 1.572 40.173 38.487 0.191 0.000 1.244 37 N HN 0.021 nan 8.380 nan 0.000 0.492 38 P HA 0.207 nan 4.420 nan 0.000 0.269 38 P C -0.081 177.185 177.300 -0.056 0.000 1.209 38 P CA 0.003 63.096 63.100 -0.012 0.000 0.776 38 P CB 0.958 32.637 31.700 -0.035 0.000 0.876 39 I N 4.414 124.776 120.570 -0.346 0.000 2.325 39 I HA 0.209 4.379 4.170 0.000 0.000 0.291 39 I C -1.949 174.056 176.117 -0.187 0.000 1.019 39 I CA -2.325 58.630 61.300 -0.575 0.000 1.302 39 I CB 0.818 38.388 38.000 -0.717 0.000 1.401 39 I HN 0.146 nan 8.210 nan 0.000 0.485 40 P HA 0.051 nan 4.420 nan 0.000 0.264 40 P C -0.721 176.578 177.300 -0.002 0.000 1.193 40 P CA -0.059 63.047 63.100 0.010 0.000 0.763 40 P CB 0.395 32.136 31.700 0.068 0.000 0.810 41 Q N 1.752 121.557 119.800 0.009 0.000 2.417 41 Q HA 0.066 4.406 4.340 0.000 0.000 0.241 41 Q C 1.257 177.309 176.000 0.086 0.000 1.008 41 Q CA -0.088 55.742 55.803 0.045 0.000 0.901 41 Q CB 0.591 29.370 28.738 0.067 0.000 1.259 41 Q HN 0.459 nan 8.270 nan 0.000 0.489 42 Q N 0.102 119.990 119.800 0.148 0.000 2.123 42 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 42 Q C -0.124 175.915 176.000 0.066 0.000 0.966 42 Q CA 1.047 56.914 55.803 0.107 0.000 0.845 42 Q CB 0.405 29.215 28.738 0.120 0.000 0.907 42 Q HN 0.485 nan 8.270 nan 0.000 0.439 43 Q N -1.137 118.733 119.800 0.117 0.000 2.333 43 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 43 Q C -0.206 175.846 176.000 0.086 0.000 1.007 43 Q CA -0.250 55.569 55.803 0.027 0.000 0.810 43 Q CB 1.797 30.450 28.738 -0.143 0.000 1.264 43 Q HN 0.099 nan 8.270 nan 0.000 0.452 44 A N 2.420 125.266 122.820 0.043 0.000 2.014 44 A HA 0.004 4.324 4.320 0.000 0.000 0.218 44 A C 1.592 179.200 177.584 0.040 0.000 1.163 44 A CA 1.475 53.536 52.037 0.040 0.000 0.652 44 A CB -0.194 18.820 19.000 0.024 0.000 0.808 44 A HN 0.853 nan 8.150 nan 0.000 0.449 45 G N -0.964 107.858 108.800 0.037 0.000 3.088 45 G HA2 0.297 4.257 3.960 0.000 0.000 0.217 45 G HA3 0.297 4.257 3.960 0.000 0.000 0.217 45 G C 0.620 175.546 174.900 0.044 0.000 1.159 45 G CA -0.116 45.002 45.100 0.030 0.000 0.760 45 G HN 0.468 nan 8.290 nan 0.000 0.550 46 K N -0.919 119.533 120.400 0.087 0.000 2.307 46 K HA 0.634 4.954 4.320 0.000 0.000 0.239 46 K C -1.042 175.603 176.600 0.075 0.000 1.083 46 K CA -0.855 55.501 56.287 0.115 0.000 0.913 46 K CB 2.152 34.791 32.500 0.231 0.000 1.322 46 K HN -0.167 nan 8.250 nan 0.000 0.514 47 V N 1.748 121.672 119.914 0.016 0.000 2.311 47 V HA 0.163 4.283 4.120 0.000 0.000 0.275 47 V C -0.368 175.532 176.094 -0.322 0.000 1.022 47 V CA -0.510 61.717 62.300 -0.121 0.000 0.830 47 V CB 0.823 32.549 31.823 -0.163 0.000 1.012 47 V HN 0.617 nan 8.190 nan 0.000 0.452 48 E N 4.028 123.986 120.200 -0.402 0.000 2.259 48 E HA 0.454 4.804 4.350 0.000 0.000 0.281 48 E C -1.157 175.168 176.600 -0.458 0.000 1.027 48 E CA -0.489 55.450 56.400 -0.768 0.000 0.838 48 E CB 1.645 31.012 29.700 -0.554 0.000 1.066 48 E HN 0.481 nan 8.360 nan 0.000 0.401 49 V N 6.309 125.959 119.914 -0.439 0.000 2.333 49 V HA 0.204 4.324 4.120 0.000 0.000 0.274 49 V C -0.442 175.564 176.094 -0.146 0.000 1.028 49 V CA -0.710 61.477 62.300 -0.188 0.000 0.851 49 V CB 0.925 32.728 31.823 -0.034 0.000 1.000 49 V HN 0.543 nan 8.190 nan 0.000 0.456 50 L N 5.300 126.453 121.223 -0.118 0.000 2.280 50 L HA 0.570 4.910 4.340 0.000 0.000 0.287 50 L C -0.122 176.689 176.870 -0.098 0.000 1.023 50 L CA 0.069 54.814 54.840 -0.158 0.000 0.819 50 L CB 1.314 43.249 42.059 -0.208 0.000 1.212 50 L HN 0.781 nan 8.230 nan 0.000 0.420 51 E N 4.958 125.088 120.200 -0.117 0.000 2.113 51 E HA 0.287 4.637 4.350 0.000 0.000 0.273 51 E C -1.513 175.053 176.600 -0.057 0.000 0.924 51 E CA -0.617 55.776 56.400 -0.013 0.000 0.764 51 E CB 0.633 30.326 29.700 -0.011 0.000 1.104 51 E HN 0.549 nan 8.360 nan 0.000 0.406 52 F N 5.575 125.588 119.950 0.105 0.000 2.411 52 F HA 0.355 4.883 4.527 0.001 0.000 0.350 52 F C 0.027 175.859 175.800 0.053 0.000 1.114 52 F CA -0.383 57.651 58.000 0.056 0.000 1.135 52 F CB 0.545 39.558 39.000 0.022 0.000 1.120 52 F HN 0.404 nan 8.300 nan 0.000 0.495 53 F N 0.486 120.341 119.950 -0.158 0.000 2.692 53 F HA 0.979 5.507 4.527 0.002 0.000 0.320 53 F C -0.676 174.647 175.800 -0.795 0.000 1.123 53 F CA -1.812 55.987 58.000 -0.335 0.000 0.961 53 F CB 1.381 40.203 39.000 -0.296 0.000 1.383 53 F HN 0.534 nan 8.300 nan 0.000 0.483 54 G N -0.166 108.044 108.800 -0.984 0.000 2.638 54 G HA2 0.431 4.391 3.960 0.000 0.000 0.302 54 G HA3 0.431 4.391 3.960 0.000 0.000 0.302 54 G C -1.419 172.877 174.900 -1.006 0.000 1.365 54 G CA -0.608 43.352 45.100 -1.900 0.000 0.987 54 G HN 0.692 nan 8.290 nan 0.000 0.495 55 Y N 1.198 121.070 120.300 -0.714 0.000 2.574 55 Y HA -0.002 4.548 4.550 -0.000 0.000 0.294 55 Y C 2.128 177.946 175.900 -0.136 0.000 1.142 55 Y CA 0.746 58.602 58.100 -0.407 0.000 1.314 55 Y CB -0.331 37.952 38.460 -0.296 0.000 0.991 55 Y HN 0.687 nan 8.280 nan 0.000 0.555 56 F N -3.756 116.339 119.950 0.242 0.000 2.727 56 F HA 0.284 4.812 4.527 0.001 0.000 0.302 56 F C 0.625 176.543 175.800 0.198 0.000 1.097 56 F CA -1.183 56.929 58.000 0.187 0.000 1.330 56 F CB -0.684 38.395 39.000 0.132 0.000 1.084 56 F HN -0.100 nan 8.300 nan 0.000 0.578 57 C N 4.181 123.660 119.300 0.300 0.000 2.239 57 C HA 0.425 4.886 4.460 0.000 0.000 0.325 57 C C -0.848 174.282 174.990 0.234 0.000 1.231 57 C CA -2.186 57.026 59.018 0.323 0.000 1.652 57 C CB 0.398 28.258 27.740 0.200 0.000 2.284 57 C HN 0.165 nan 8.230 nan 0.000 0.499 58 P HA -0.138 nan 4.420 nan 0.000 0.215 58 P C 1.252 178.720 177.300 0.280 0.000 1.153 58 P CA 1.734 64.957 63.100 0.206 0.000 0.853 58 P CB -0.122 31.747 31.700 0.283 0.000 0.788 59 H N -1.483 117.701 119.070 0.190 0.000 2.352 59 H HA -0.124 4.432 4.556 0.001 0.000 0.299 59 H C 1.957 177.197 175.328 -0.146 0.000 1.097 59 H CA 1.096 57.281 56.048 0.229 0.000 1.311 59 H CB -0.529 29.432 29.762 0.333 0.000 1.377 59 H HN 0.162 nan 8.280 nan 0.000 0.504 60 C N 0.695 119.976 119.300 -0.032 0.000 2.413 60 C HA -0.139 4.321 4.460 0.000 0.000 0.276 60 C C 3.149 177.721 174.990 -0.697 0.000 1.248 60 C CA 0.811 59.672 59.018 -0.263 0.000 1.742 60 C CB -1.075 26.691 27.740 0.044 0.000 2.017 60 C HN 0.632 nan 8.230 nan 0.000 0.481 61 A N -0.236 122.077 122.820 -0.845 0.000 1.978 61 A HA -0.227 4.094 4.320 0.000 0.000 0.220 61 A C 1.690 178.746 177.584 -0.880 0.000 1.170 61 A CA 1.993 53.222 52.037 -1.347 0.000 0.636 61 A CB -0.795 17.723 19.000 -0.802 0.000 0.810 61 A HN 0.805 nan 8.150 nan 0.000 0.448 62 H N -1.933 116.831 119.070 -0.511 0.000 2.399 62 H HA 0.099 4.655 4.556 -0.000 0.000 0.300 62 H C 1.923 176.800 175.328 -0.752 0.000 1.048 62 H CA 1.142 56.930 56.048 -0.434 0.000 1.370 62 H CB -0.023 29.657 29.762 -0.137 0.000 1.428 62 H HN 0.401 nan 8.280 nan 0.000 0.534 63 L N 1.014 121.586 121.223 -1.086 0.000 2.027 63 L HA -0.120 4.221 4.340 0.000 0.000 0.206 63 L C 2.282 178.753 176.870 -0.665 0.000 1.074 63 L CA 1.715 55.775 54.840 -1.299 0.000 0.745 63 L CB -0.465 40.610 42.059 -1.641 0.000 0.898 63 L HN 0.239 nan 8.230 nan 0.000 0.433 64 E N -0.035 119.817 120.200 -0.581 0.000 2.097 64 E HA -0.220 4.130 4.350 0.000 0.000 0.196 64 E C -0.281 176.150 176.600 -0.283 0.000 1.000 64 E CA 2.140 58.302 56.400 -0.396 0.000 0.804 64 E CB -1.212 28.270 29.700 -0.363 0.000 0.740 64 E HN 0.399 nan 8.360 nan 0.000 0.454 65 P HA -0.086 nan 4.420 nan 0.000 0.215 65 P C 1.849 179.065 177.300 -0.140 0.000 1.157 65 P CA 0.994 63.989 63.100 -0.175 0.000 0.859 65 P CB -0.062 31.540 31.700 -0.163 0.000 0.786 66 V N -0.218 119.600 119.914 -0.160 0.000 2.287 66 V HA -0.231 3.890 4.120 0.000 0.000 0.248 66 V C 2.406 178.466 176.094 -0.057 0.000 1.053 66 V CA 1.693 63.941 62.300 -0.087 0.000 1.027 66 V CB -1.273 30.504 31.823 -0.076 0.000 0.646 66 V HN 0.059 nan 8.190 nan 0.000 0.447 67 L N 0.127 121.287 121.223 -0.105 0.000 2.027 67 L HA -0.101 4.239 4.340 0.000 0.000 0.206 67 L C 2.669 179.497 176.870 -0.069 0.000 1.074 67 L CA 2.378 57.194 54.840 -0.040 0.000 0.745 67 L CB -1.020 40.999 42.059 -0.067 0.000 0.898 67 L HN 0.356 nan 8.230 nan 0.000 0.433 68 S N -0.766 114.866 115.700 -0.114 0.000 2.359 68 S HA -0.293 4.178 4.470 0.000 0.000 0.224 68 S C 2.181 176.698 174.600 -0.139 0.000 1.035 68 S CA 1.840 59.962 58.200 -0.129 0.000 1.018 68 S CB -0.314 62.817 63.200 -0.114 0.000 0.876 68 S HN 0.485 nan 8.310 nan 0.000 0.448 69 K N 0.391 120.733 120.400 -0.096 0.000 2.009 69 K HA -0.191 4.129 4.320 0.000 0.000 0.210 69 K C 2.101 178.637 176.600 -0.106 0.000 1.049 69 K CA 2.271 58.511 56.287 -0.078 0.000 0.929 69 K CB -0.824 31.656 32.500 -0.034 0.000 0.714 69 K HN 0.588 nan 8.250 nan 0.000 0.440 70 H N -0.556 118.405 119.070 -0.180 0.000 2.387 70 H HA 0.019 4.575 4.556 0.001 0.000 0.299 70 H C 1.534 176.526 175.328 -0.560 0.000 1.099 70 H CA 1.909 57.827 56.048 -0.217 0.000 1.315 70 H CB -0.327 29.383 29.762 -0.087 0.000 1.380 70 H HN 0.345 nan 8.280 nan 0.000 0.513 71 A N 0.615 122.976 122.820 -0.765 0.000 2.019 71 A HA -0.148 4.173 4.320 0.000 0.000 0.219 71 A C 2.124 179.182 177.584 -0.877 0.000 1.164 71 A CA 1.478 52.611 52.037 -1.507 0.000 0.644 71 A CB -0.321 18.238 19.000 -0.735 0.000 0.805 71 A HN 0.471 nan 8.150 nan 0.000 0.449 72 K N 0.338 120.462 120.400 -0.461 0.000 2.515 72 K HA -0.052 4.268 4.320 0.000 0.000 0.196 72 K C 1.277 177.752 176.600 -0.209 0.000 1.038 72 K CA 1.156 57.294 56.287 -0.249 0.000 0.967 72 K CB -0.049 32.358 32.500 -0.156 0.000 0.780 72 K HN 0.645 nan 8.250 nan 0.000 0.483 73 S N -0.460 115.058 115.700 -0.303 0.000 2.650 73 S HA 0.199 4.669 4.470 0.000 0.000 0.240 73 S C 0.230 174.794 174.600 -0.059 0.000 1.007 73 S CA -0.762 57.337 58.200 -0.169 0.000 0.984 73 S CB -0.039 63.059 63.200 -0.169 0.000 0.910 73 S HN -0.100 nan 8.310 nan 0.000 0.509 74 F N 3.723 123.590 119.950 -0.139 0.000 2.586 74 F HA 0.328 4.857 4.527 0.003 0.000 0.344 74 F C 1.307 177.078 175.800 -0.048 0.000 1.188 74 F CA -1.053 56.890 58.000 -0.094 0.000 1.359 74 F CB 0.299 39.271 39.000 -0.047 0.000 1.129 74 F HN 0.094 nan 8.300 nan 0.000 0.609 75 K N 1.082 121.581 120.400 0.165 0.000 2.118 75 K HA 0.040 4.361 4.320 0.000 0.000 0.240 75 K C 0.754 177.408 176.600 0.091 0.000 1.035 75 K CA -0.558 55.779 56.287 0.084 0.000 0.899 75 K CB 0.369 32.890 32.500 0.036 0.000 1.085 75 K HN 0.409 nan 8.250 nan 0.000 0.498 76 D N 1.418 121.853 120.400 0.059 0.000 2.263 76 D HA -0.143 4.497 4.640 0.000 0.000 0.208 76 D C 0.899 177.235 176.300 0.059 0.000 0.971 76 D CA 1.271 55.304 54.000 0.055 0.000 0.867 76 D CB -0.092 40.726 40.800 0.031 0.000 0.929 76 D HN 0.546 nan 8.370 nan 0.000 0.492 77 D N -0.735 119.693 120.400 0.047 0.000 2.328 77 D HA 0.008 4.649 4.640 0.000 0.000 0.221 77 D C 0.510 176.848 176.300 0.063 0.000 1.072 77 D CA -0.145 53.883 54.000 0.047 0.000 0.850 77 D CB -0.038 40.772 40.800 0.018 0.000 0.922 77 D HN 0.150 nan 8.370 nan 0.000 0.516 78 M N 0.845 120.485 119.600 0.066 0.000 2.457 78 M HA 0.492 4.972 4.480 0.000 0.000 0.300 78 M C -2.051 174.354 176.300 0.175 0.000 1.141 78 M CA -0.900 54.368 55.300 -0.054 0.000 0.901 78 M CB 2.223 34.597 32.600 -0.377 0.000 1.687 78 M HN 0.037 nan 8.290 nan 0.000 0.449 79 Y N 2.585 122.869 120.300 -0.026 0.000 2.581 79 Y HA 0.718 5.268 4.550 -0.001 0.000 0.337 79 Y C -2.300 173.716 175.900 0.193 0.000 1.108 79 Y CA -1.545 56.658 58.100 0.173 0.000 1.033 79 Y CB 1.002 39.512 38.460 0.083 0.000 1.318 79 Y HN 0.632 nan 8.280 nan 0.000 0.459 80 L N 3.978 125.393 121.223 0.321 0.000 2.289 80 L HA 0.650 4.990 4.340 0.000 0.000 0.285 80 L C -0.544 176.399 176.870 0.122 0.000 1.049 80 L CA -0.609 54.334 54.840 0.172 0.000 0.804 80 L CB 1.271 43.432 42.059 0.171 0.000 1.195 80 L HN 0.888 nan 8.230 nan 0.000 0.428 81 R N 2.869 123.372 120.500 0.006 0.000 2.561 81 R HA 0.684 5.025 4.340 0.000 0.000 0.297 81 R C -1.367 174.890 176.300 -0.071 0.000 0.969 81 R CA -0.229 55.878 56.100 0.011 0.000 0.879 81 R CB 1.499 31.804 30.300 0.010 0.000 1.178 81 R HN 0.845 nan 8.270 nan 0.000 0.445 82 T N 0.578 115.100 114.554 -0.053 0.000 2.856 82 T HA 0.542 4.892 4.350 0.000 0.000 0.283 82 T C -0.746 173.963 174.700 0.015 0.000 1.008 82 T CA -0.910 61.162 62.100 -0.047 0.000 0.997 82 T CB 2.048 70.847 68.868 -0.114 0.000 0.992 82 T HN 0.466 nan 8.240 nan 0.000 0.454 83 E N 1.422 121.622 120.200 -0.000 0.000 2.290 83 E HA 0.206 4.556 4.350 0.000 0.000 0.274 83 E C -1.168 175.344 176.600 -0.147 0.000 0.889 83 E CA -0.711 55.648 56.400 -0.067 0.000 0.760 83 E CB 1.673 31.191 29.700 -0.305 0.000 1.206 83 E HN 0.752 nan 8.360 nan 0.000 0.419 84 H N 2.626 121.446 119.070 -0.416 0.000 2.742 84 H HA 0.180 4.736 4.556 0.000 0.000 0.302 84 H C 0.175 175.237 175.328 -0.444 0.000 1.069 84 H CA -0.268 55.258 56.048 -0.870 0.000 1.446 84 H CB 0.768 30.027 29.762 -0.838 0.000 1.462 84 H HN 0.351 nan 8.280 nan 0.000 0.499 85 V N 3.607 123.251 119.914 -0.451 0.000 2.999 85 V HA 0.199 4.319 4.120 0.000 0.000 0.307 85 V C 0.086 176.009 176.094 -0.284 0.000 1.084 85 V CA -0.521 61.544 62.300 -0.392 0.000 1.155 85 V CB 0.927 32.221 31.823 -0.883 0.000 0.975 85 V HN 0.427 nan 8.190 nan 0.000 0.490 86 V N 5.217 124.978 119.914 -0.254 0.000 2.385 86 V HA 0.283 4.404 4.120 0.000 0.000 0.277 86 V C -0.162 175.935 176.094 0.005 0.000 1.012 86 V CA -0.257 61.986 62.300 -0.094 0.000 0.832 86 V CB 1.155 32.974 31.823 -0.007 0.000 1.028 86 V HN 1.067 nan 8.190 nan 0.000 0.436 87 W N 3.283 124.636 121.300 0.089 0.000 3.211 87 W HA 0.290 4.950 4.660 0.001 0.000 0.292 87 W C 0.839 177.370 176.519 0.020 0.000 1.268 87 W CA -0.033 57.337 57.345 0.042 0.000 1.702 87 W CB 0.323 29.801 29.460 0.030 0.000 1.092 87 W HN 0.680 nan 8.180 nan 0.000 0.643 88 Q N -1.963 117.963 119.800 0.211 0.000 2.633 88 Q HA 0.210 4.551 4.340 0.000 0.000 0.289 88 Q C 0.731 176.779 176.000 0.081 0.000 0.940 88 Q CA -0.778 55.099 55.803 0.123 0.000 0.785 88 Q CB 1.727 30.527 28.738 0.103 0.000 1.467 88 Q HN -0.202 nan 8.270 nan 0.000 0.401 89 K N 0.587 121.021 120.400 0.057 0.000 2.059 89 K HA -0.282 4.038 4.320 0.000 0.000 0.212 89 K C 0.966 177.589 176.600 0.038 0.000 1.050 89 K CA 2.598 58.910 56.287 0.040 0.000 0.927 89 K CB 0.057 32.576 32.500 0.032 0.000 0.714 89 K HN 0.644 nan 8.250 nan 0.000 0.447 90 E N 0.326 120.550 120.200 0.040 0.000 2.209 90 E HA -0.154 4.197 4.350 0.000 0.000 0.196 90 E C 1.800 178.423 176.600 0.039 0.000 0.993 90 E CA 1.288 57.710 56.400 0.037 0.000 0.819 90 E CB -0.104 29.615 29.700 0.032 0.000 0.745 90 E HN 0.359 nan 8.360 nan 0.000 0.477 91 M N -0.259 119.370 119.600 0.048 0.000 2.476 91 M HA -0.006 4.474 4.480 0.000 0.000 0.262 91 M C 1.487 177.769 176.300 -0.029 0.000 1.079 91 M CA 0.559 55.887 55.300 0.047 0.000 1.104 91 M CB 0.159 32.818 32.600 0.099 0.000 1.409 91 M HN 0.150 nan 8.290 nan 0.000 0.467 92 L N -0.652 120.566 121.223 -0.007 0.000 2.079 92 L HA -0.246 4.094 4.340 0.000 0.000 0.210 92 L C 2.177 179.038 176.870 -0.015 0.000 1.081 92 L CA 1.379 56.206 54.840 -0.022 0.000 0.752 92 L CB -0.744 41.314 42.059 -0.001 0.000 0.896 92 L HN 0.299 nan 8.230 nan 0.000 0.433 93 T N 0.148 114.722 114.554 0.032 0.000 2.720 93 T HA -0.203 4.147 4.350 0.000 0.000 0.268 93 T C 1.891 176.635 174.700 0.073 0.000 1.037 93 T CA 1.279 63.457 62.100 0.129 0.000 1.144 93 T CB -0.211 68.725 68.868 0.113 0.000 0.864 93 T HN 0.238 nan 8.240 nan 0.000 0.444 94 L N 0.554 121.721 121.223 -0.093 0.000 2.093 94 L HA -0.022 4.318 4.340 0.000 0.000 0.208 94 L C 3.030 179.634 176.870 -0.442 0.000 1.085 94 L CA 1.035 55.715 54.840 -0.268 0.000 0.755 94 L CB -0.662 41.131 42.059 -0.444 0.000 0.904 94 L HN 0.239 nan 8.230 nan 0.000 0.435 95 A N 0.230 122.790 122.820 -0.434 0.000 1.930 95 A HA -0.177 4.143 4.320 0.000 0.000 0.217 95 A C 2.394 179.944 177.584 -0.056 0.000 1.175 95 A CA 1.243 53.122 52.037 -0.263 0.000 0.627 95 A CB -0.399 18.511 19.000 -0.151 0.000 0.815 95 A HN 0.298 nan 8.150 nan 0.000 0.443 96 R N -1.140 119.358 120.500 -0.002 0.000 2.081 96 R HA -0.112 4.228 4.340 0.000 0.000 0.235 96 R C 2.106 178.523 176.300 0.196 0.000 1.131 96 R CA 1.411 57.541 56.100 0.050 0.000 0.960 96 R CB -0.551 29.718 30.300 -0.052 0.000 0.856 96 R HN 0.494 nan 8.270 nan 0.000 0.436 97 L N 0.861 122.239 121.223 0.257 0.000 2.017 97 L HA -0.110 4.230 4.340 0.000 0.000 0.208 97 L C 2.249 179.265 176.870 0.242 0.000 1.073 97 L CA 2.003 56.986 54.840 0.240 0.000 0.745 97 L CB -0.737 41.386 42.059 0.108 0.000 0.894 97 L HN 0.129 nan 8.230 nan 0.000 0.432 98 A N -0.335 122.655 122.820 0.284 0.000 1.883 98 A HA -0.179 4.141 4.320 0.000 0.000 0.217 98 A C 2.467 180.173 177.584 0.203 0.000 1.186 98 A CA 2.207 54.445 52.037 0.336 0.000 0.624 98 A CB -1.305 17.837 19.000 0.236 0.000 0.822 98 A HN 0.611 nan 8.150 nan 0.000 0.444 99 A N -0.331 122.570 122.820 0.134 0.000 1.902 99 A HA 0.173 4.493 4.320 0.000 0.000 0.217 99 A C 2.513 180.156 177.584 0.099 0.000 1.181 99 A CA 2.100 54.193 52.037 0.094 0.000 0.623 99 A CB -1.022 18.011 19.000 0.055 0.000 0.818 99 A HN 1.103 nan 8.150 nan 0.000 0.443 100 A N -0.468 122.430 122.820 0.129 0.000 1.902 100 A HA -0.030 4.290 4.320 0.000 0.000 0.217 100 A C 2.235 179.891 177.584 0.121 0.000 1.181 100 A CA 1.847 53.966 52.037 0.136 0.000 0.623 100 A CB -1.011 18.110 19.000 0.202 0.000 0.818 100 A HN 0.398 nan 8.150 nan 0.000 0.443 101 V N 0.732 120.721 119.914 0.126 0.000 2.287 101 V HA -0.282 3.839 4.120 0.000 0.000 0.248 101 V C 2.231 178.365 176.094 0.068 0.000 1.053 101 V CA 2.390 64.743 62.300 0.088 0.000 1.027 101 V CB -0.838 31.036 31.823 0.084 0.000 0.646 101 V HN 0.517 nan 8.190 nan 0.000 0.447 102 D N -0.490 119.955 120.400 0.076 0.000 2.117 102 D HA -0.170 4.471 4.640 0.000 0.000 0.197 102 D C 2.183 178.510 176.300 0.046 0.000 0.987 102 D CA 1.571 55.603 54.000 0.053 0.000 0.829 102 D CB -0.189 40.645 40.800 0.057 0.000 0.961 102 D HN 0.394 nan 8.370 nan 0.000 0.460 103 M N -0.002 119.631 119.600 0.054 0.000 2.098 103 M HA -0.049 4.431 4.480 0.000 0.000 0.262 103 M C 2.007 178.333 176.300 0.044 0.000 1.072 103 M CA 1.560 56.887 55.300 0.044 0.000 1.133 103 M CB 0.093 32.721 32.600 0.047 0.000 1.344 103 M HN -0.039 nan 8.290 nan 0.000 0.414 104 A N -1.024 121.831 122.820 0.058 0.000 2.288 104 A HA 0.582 4.902 4.320 0.000 0.000 0.216 104 A C 1.260 178.882 177.584 0.063 0.000 1.199 104 A CA 0.491 52.564 52.037 0.059 0.000 0.891 104 A CB 0.150 19.194 19.000 0.074 0.000 0.923 104 A HN 0.382 nan 8.150 nan 0.000 0.500 105 A N -0.813 122.043 122.820 0.061 0.000 2.663 105 A HA 0.658 4.979 4.320 0.000 0.000 0.273 105 A C 1.342 178.942 177.584 0.027 0.000 0.932 105 A CA 0.702 52.773 52.037 0.056 0.000 1.055 105 A CB -0.570 18.474 19.000 0.074 0.000 1.206 105 A HN 0.756 nan 8.150 nan 0.000 0.485 106 A N 0.337 123.171 122.820 0.024 0.000 1.908 106 A HA -0.143 4.177 4.320 0.000 0.000 0.218 106 A C 1.517 179.105 177.584 0.007 0.000 1.181 106 A CA 2.009 54.054 52.037 0.013 0.000 0.627 106 A CB -0.297 18.711 19.000 0.013 0.000 0.818 106 A HN 0.442 nan 8.150 nan 0.000 0.445 107 D N -0.110 120.298 120.400 0.012 0.000 2.269 107 D HA -0.049 4.591 4.640 0.000 0.000 0.208 107 D C 1.471 177.777 176.300 0.010 0.000 0.963 107 D CA 1.468 55.473 54.000 0.009 0.000 0.864 107 D CB -0.138 40.669 40.800 0.012 0.000 0.936 107 D HN 0.569 nan 8.370 nan 0.000 0.505 108 S N -0.886 114.824 115.700 0.015 0.000 2.754 108 S HA 0.194 4.664 4.470 0.000 0.000 0.247 108 S C 1.272 175.860 174.600 -0.020 0.000 1.031 108 S CA -0.647 57.562 58.200 0.016 0.000 1.014 108 S CB 0.868 64.100 63.200 0.052 0.000 0.918 108 S HN -0.010 nan 8.310 nan 0.000 0.519 109 K N 2.006 122.390 120.400 -0.026 0.000 2.063 109 K HA -0.185 4.135 4.320 0.000 0.000 0.208 109 K C 0.956 177.524 176.600 -0.054 0.000 1.048 109 K CA 2.045 58.302 56.287 -0.049 0.000 0.928 109 K CB -0.215 32.266 32.500 -0.032 0.000 0.713 109 K HN 0.243 nan 8.250 nan 0.000 0.442 110 D N 0.142 120.524 120.400 -0.030 0.000 2.123 110 D HA -0.147 4.493 4.640 0.000 0.000 0.196 110 D C 1.919 178.226 176.300 0.013 0.000 0.992 110 D CA 1.089 55.080 54.000 -0.014 0.000 0.833 110 D CB -0.135 40.656 40.800 -0.014 0.000 0.954 110 D HN 0.061 nan 8.370 nan 0.000 0.455 111 V N 1.196 121.123 119.914 0.022 0.000 2.323 111 V HA -0.183 3.937 4.120 0.000 0.000 0.244 111 V C 2.510 178.641 176.094 0.062 0.000 1.041 111 V CA 1.648 64.009 62.300 0.102 0.000 1.025 111 V CB -0.762 31.127 31.823 0.110 0.000 0.656 111 V HN 0.171 nan 8.190 nan 0.000 0.451 112 A N 0.553 123.230 122.820 -0.239 0.000 1.865 112 A HA -0.269 4.051 4.320 0.000 0.000 0.217 112 A C 2.049 179.422 177.584 -0.351 0.000 1.191 112 A CA 2.356 53.943 52.037 -0.749 0.000 0.623 112 A CB -0.791 17.701 19.000 -0.846 0.000 0.826 112 A HN 0.575 nan 8.150 nan 0.000 0.444 113 N N -0.206 118.409 118.700 -0.142 0.000 2.166 113 N HA -0.110 4.630 4.740 0.000 0.000 0.186 113 N C 2.001 177.607 175.510 0.159 0.000 1.019 113 N CA 1.434 54.480 53.050 -0.006 0.000 0.856 113 N CB -0.513 38.039 38.487 0.108 0.000 0.993 113 N HN 0.476 nan 8.380 nan 0.000 0.426 114 S N -0.103 115.684 115.700 0.146 0.000 2.370 114 S HA -0.145 4.325 4.470 0.000 0.000 0.226 114 S C 1.669 176.315 174.600 0.077 0.000 1.033 114 S CA 1.085 59.356 58.200 0.118 0.000 1.011 114 S CB -0.258 62.957 63.200 0.025 0.000 0.852 114 S HN 0.451 nan 8.310 nan 0.000 0.457 115 H N 0.123 119.259 119.070 0.109 0.000 2.403 115 H HA 0.097 4.653 4.556 -0.001 0.000 0.298 115 H C 2.198 177.673 175.328 0.245 0.000 1.059 115 H CA 1.478 57.670 56.048 0.240 0.000 1.363 115 H CB -0.120 29.863 29.762 0.368 0.000 1.410 115 H HN 0.434 nan 8.280 nan 0.000 0.528 116 I N 0.222 120.865 120.570 0.122 0.000 2.202 116 I HA -0.253 3.917 4.170 0.000 0.000 0.242 116 I C 2.126 178.082 176.117 -0.268 0.000 1.091 116 I CA 1.042 62.143 61.300 -0.332 0.000 1.368 116 I CB -0.373 37.127 38.000 -0.834 0.000 1.058 116 I HN 0.010 nan 8.210 nan 0.000 0.410 117 F N 1.387 121.299 119.950 -0.063 0.000 2.095 117 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 117 F C 2.300 178.084 175.800 -0.027 0.000 1.104 117 F CA 2.127 60.129 58.000 0.004 0.000 1.232 117 F CB -0.747 38.254 39.000 0.001 0.000 0.987 117 F HN 0.158 nan 8.300 nan 0.000 0.475 118 D N -0.335 120.166 120.400 0.168 0.000 2.117 118 D HA -0.156 4.485 4.640 0.000 0.000 0.197 118 D C 2.201 178.548 176.300 0.077 0.000 0.987 118 D CA 1.319 55.375 54.000 0.093 0.000 0.829 118 D CB -0.220 40.612 40.800 0.053 0.000 0.961 118 D HN 0.152 nan 8.370 nan 0.000 0.460 119 A N -0.115 122.736 122.820 0.052 0.000 1.902 119 A HA -0.156 4.164 4.320 0.000 0.000 0.217 119 A C 2.307 179.833 177.584 -0.095 0.000 1.181 119 A CA 1.615 53.629 52.037 -0.039 0.000 0.623 119 A CB -0.483 18.324 19.000 -0.321 0.000 0.818 119 A HN 0.319 nan 8.150 nan 0.000 0.443 120 M N -1.433 118.114 119.600 -0.089 0.000 2.257 120 M HA -0.031 4.450 4.480 0.000 0.000 0.260 120 M C 2.160 178.506 176.300 0.076 0.000 1.102 120 M CA 1.040 56.331 55.300 -0.015 0.000 1.169 120 M CB -0.396 32.216 32.600 0.020 0.000 1.323 120 M HN 0.205 nan 8.290 nan 0.000 0.447 121 V N 1.284 121.274 119.914 0.127 0.000 2.358 121 V HA -0.257 3.863 4.120 0.000 0.000 0.246 121 V C 1.506 177.655 176.094 0.093 0.000 1.047 121 V CA 2.074 64.457 62.300 0.138 0.000 1.035 121 V CB -0.903 31.014 31.823 0.157 0.000 0.658 121 V HN 0.518 nan 8.190 nan 0.000 0.452 122 N N -1.034 117.710 118.700 0.073 0.000 2.428 122 N HA -0.030 4.710 4.740 0.000 0.000 0.181 122 N C 1.771 177.314 175.510 0.056 0.000 1.028 122 N CA 0.380 53.466 53.050 0.060 0.000 0.877 122 N CB 0.053 38.571 38.487 0.051 0.000 1.064 122 N HN 0.416 nan 8.380 nan 0.000 0.434 123 Q N 0.617 120.450 119.800 0.054 0.000 2.425 123 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 123 Q C -0.380 175.643 176.000 0.038 0.000 0.933 123 Q CA 0.284 56.118 55.803 0.053 0.000 0.939 123 Q CB 0.523 29.304 28.738 0.072 0.000 1.044 123 Q HN 0.079 nan 8.270 nan 0.000 0.513 124 K N 0.002 120.422 120.400 0.033 0.000 3.069 124 K HA -0.197 4.123 4.320 0.000 0.000 0.267 124 K C -0.500 176.103 176.600 0.005 0.000 1.082 124 K CA 0.763 57.067 56.287 0.028 0.000 0.782 124 K CB -2.592 29.929 32.500 0.034 0.000 1.230 124 K HN 0.371 nan 8.250 nan 0.000 0.488 125 I N 1.105 121.658 120.570 -0.028 0.000 2.496 125 I HA 0.044 4.214 4.170 0.000 0.000 0.285 125 I C 1.283 177.345 176.117 -0.091 0.000 1.080 125 I CA -0.155 61.105 61.300 -0.067 0.000 1.404 125 I CB 0.659 38.576 38.000 -0.138 0.000 1.403 125 I HN 0.017 nan 8.210 nan 0.000 0.539 126 K N 7.106 127.470 120.400 -0.060 0.000 2.307 126 K HA 0.223 4.543 4.320 0.000 0.000 0.240 126 K C 0.698 177.253 176.600 -0.076 0.000 1.214 126 K CA -0.195 56.065 56.287 -0.044 0.000 1.149 126 K CB -0.004 32.487 32.500 -0.015 0.000 1.668 126 K HN 0.699 nan 8.250 nan 0.000 0.314 127 L N 2.033 123.173 121.223 -0.138 0.000 2.549 127 L HA -0.146 4.194 4.340 0.000 0.000 0.229 127 L C 2.448 179.255 176.870 -0.105 0.000 1.158 127 L CA 0.474 55.200 54.840 -0.191 0.000 0.842 127 L CB -0.265 41.573 42.059 -0.368 0.000 0.952 127 L HN 0.629 nan 8.230 nan 0.000 0.452 128 Q N -0.040 119.736 119.800 -0.039 0.000 2.435 128 Q HA -0.100 4.240 4.340 0.000 0.000 0.207 128 Q C 0.464 176.464 176.000 0.001 0.000 0.956 128 Q CA 0.494 56.295 55.803 -0.003 0.000 0.917 128 Q CB -0.379 28.380 28.738 0.036 0.000 0.997 128 Q HN 0.300 nan 8.270 nan 0.000 0.497 129 N N 2.456 121.148 118.700 -0.013 0.000 2.406 129 N HA 0.135 4.875 4.740 0.000 0.000 0.251 129 N C -2.081 173.421 175.510 -0.013 0.000 1.069 129 N CA -2.106 50.943 53.050 -0.002 0.000 0.947 129 N CB 1.592 40.078 38.487 -0.002 0.000 1.111 129 N HN -0.156 nan 8.380 nan 0.000 0.497 130 P HA -0.160 nan 4.420 nan 0.000 0.216 130 P C 0.892 178.179 177.300 -0.022 0.000 1.150 130 P CA 1.186 64.284 63.100 -0.002 0.000 0.843 130 P CB 0.397 32.149 31.700 0.087 0.000 0.787 131 E N -0.567 119.635 120.200 0.004 0.000 2.107 131 E HA -0.109 4.241 4.350 0.000 0.000 0.191 131 E C 1.790 178.394 176.600 0.006 0.000 0.982 131 E CA 0.837 57.242 56.400 0.007 0.000 0.809 131 E CB -0.189 29.520 29.700 0.015 0.000 0.756 131 E HN -0.026 nan 8.360 nan 0.000 0.459 132 V N 1.348 121.264 119.914 0.004 0.000 2.358 132 V HA -0.233 3.887 4.120 0.000 0.000 0.246 132 V C 2.366 178.481 176.094 0.035 0.000 1.047 132 V CA 1.331 63.641 62.300 0.018 0.000 1.035 132 V CB -0.401 31.421 31.823 -0.002 0.000 0.658 132 V HN 0.314 nan 8.190 nan 0.000 0.452 133 L N 0.351 121.559 121.223 -0.024 0.000 2.027 133 L HA -0.136 4.205 4.340 0.000 0.000 0.206 133 L C 2.391 179.269 176.870 0.014 0.000 1.074 133 L CA 1.974 56.793 54.840 -0.034 0.000 0.745 133 L CB -0.745 41.200 42.059 -0.190 0.000 0.898 133 L HN 0.197 nan 8.230 nan 0.000 0.433 134 K N -0.312 120.050 120.400 -0.063 0.000 2.063 134 K HA -0.253 4.067 4.320 0.000 0.000 0.208 134 K C 2.207 178.809 176.600 0.003 0.000 1.048 134 K CA 1.944 58.202 56.287 -0.048 0.000 0.928 134 K CB -0.281 32.195 32.500 -0.040 0.000 0.713 134 K HN 0.327 nan 8.250 nan 0.000 0.442 135 K N 0.219 120.638 120.400 0.031 0.000 2.025 135 K HA -0.206 4.115 4.320 0.000 0.000 0.207 135 K C 2.004 178.640 176.600 0.059 0.000 1.049 135 K CA 1.445 57.752 56.287 0.034 0.000 0.933 135 K CB -0.225 32.301 32.500 0.044 0.000 0.714 135 K HN 0.240 nan 8.250 nan 0.000 0.438 136 W N 1.673 122.934 121.300 -0.065 0.000 2.335 136 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 136 W C 1.540 178.010 176.519 -0.081 0.000 1.213 136 W CA 1.500 58.810 57.345 -0.057 0.000 1.274 136 W CB -0.278 29.157 29.460 -0.042 0.000 1.148 136 W HN 0.033 nan 8.180 nan 0.000 0.498 137 L N 0.237 121.514 121.223 0.090 0.000 2.042 137 L HA -0.161 4.180 4.340 0.000 0.000 0.210 137 L C 2.633 179.316 176.870 -0.311 0.000 1.076 137 L CA 1.605 56.370 54.840 -0.124 0.000 0.749 137 L CB -1.528 40.550 42.059 0.032 0.000 0.893 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 G N -0.643 108.039 108.800 -0.197 0.000 2.448 138 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 138 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 138 G C 1.349 176.092 174.900 -0.260 0.000 1.127 138 G CA 0.392 45.375 45.100 -0.196 0.000 0.766 138 G HN 0.450 nan 8.290 nan 0.000 0.552 139 E N -0.096 119.913 120.200 -0.318 0.000 2.435 139 E HA 0.041 4.391 4.350 0.000 0.000 0.195 139 E C 0.544 176.872 176.600 -0.454 0.000 1.029 139 E CA -0.149 56.056 56.400 -0.326 0.000 0.865 139 E CB 0.179 29.714 29.700 -0.275 0.000 0.833 139 E HN 0.288 nan 8.360 nan 0.000 0.510 140 Q N 0.110 119.512 119.800 -0.664 0.000 2.364 140 Q HA 0.023 4.364 4.340 0.000 0.000 0.267 140 Q C 0.747 176.385 176.000 -0.604 0.000 0.999 140 Q CA 0.603 55.916 55.803 -0.817 0.000 0.886 140 Q CB 1.496 29.404 28.738 -1.383 0.000 1.243 140 Q HN 0.011 nan 8.270 nan 0.000 0.415 141 T N -0.654 113.603 114.554 -0.494 0.000 2.980 141 T HA 0.217 4.567 4.350 0.000 0.000 0.252 141 T C 1.215 175.744 174.700 -0.284 0.000 0.962 141 T CA 0.673 62.576 62.100 -0.329 0.000 0.932 141 T CB 0.297 69.041 68.868 -0.206 0.000 1.188 141 T HN 0.538 nan 8.240 nan 0.000 0.500 142 A N 0.879 123.507 122.820 -0.320 0.000 2.066 142 A HA 0.434 4.754 4.320 0.000 0.000 0.218 142 A C 0.501 178.068 177.584 -0.027 0.000 1.157 142 A CA 0.503 52.429 52.037 -0.185 0.000 0.670 142 A CB -0.503 18.281 19.000 -0.360 0.000 0.804 142 A HN 0.688 nan 8.150 nan 0.000 0.453 143 F N -3.551 116.243 119.950 -0.258 0.000 2.664 143 F HA 0.616 5.143 4.527 -0.001 0.000 0.317 143 F C -0.876 174.834 175.800 -0.150 0.000 1.108 143 F CA -2.245 55.657 58.000 -0.164 0.000 0.957 143 F CB 0.496 39.416 39.000 -0.134 0.000 1.365 143 F HN -0.178 nan 8.300 nan 0.000 0.475 144 D N 1.264 121.641 120.400 -0.039 0.000 2.489 144 D HA 0.202 4.842 4.640 0.000 0.000 0.237 144 D C 1.404 177.582 176.300 -0.203 0.000 1.212 144 D CA 0.549 54.468 54.000 -0.136 0.000 1.058 144 D CB 0.740 41.527 40.800 -0.022 0.000 1.098 144 D HN 0.851 nan 8.370 nan 0.000 0.509 145 G N 3.069 111.540 108.800 -0.548 0.000 2.432 145 G HA2 -0.261 3.700 3.960 0.000 0.000 0.219 145 G HA3 -0.261 3.700 3.960 0.000 0.000 0.219 145 G C 1.516 176.305 174.900 -0.184 0.000 1.135 145 G CA 0.458 45.252 45.100 -0.511 0.000 0.767 145 G HN 0.409 nan 8.290 nan 0.000 0.550 146 K N 0.061 120.368 120.400 -0.156 0.000 2.062 146 K HA 0.037 4.357 4.320 0.000 0.000 0.205 146 K C 2.372 178.962 176.600 -0.017 0.000 1.051 146 K CA 0.921 57.162 56.287 -0.077 0.000 0.941 146 K CB -0.098 32.354 32.500 -0.081 0.000 0.719 146 K HN 0.206 nan 8.250 nan 0.000 0.440 147 K N 1.252 121.647 120.400 -0.009 0.000 2.211 147 K HA -0.083 4.238 4.320 0.000 0.000 0.203 147 K C 1.858 178.498 176.600 0.068 0.000 1.050 147 K CA 0.744 57.048 56.287 0.027 0.000 0.945 147 K CB 0.205 32.721 32.500 0.026 0.000 0.732 147 K HN -0.077 nan 8.250 nan 0.000 0.451 148 V N 1.576 121.548 119.914 0.097 0.000 2.379 148 V HA -0.224 3.897 4.120 0.000 0.000 0.245 148 V C 2.229 178.414 176.094 0.152 0.000 1.044 148 V CA 1.229 63.620 62.300 0.152 0.000 1.036 148 V CB -0.375 31.597 31.823 0.249 0.000 0.664 148 V HN 0.337 nan 8.190 nan 0.000 0.453 149 L N 1.273 122.560 121.223 0.107 0.000 2.013 149 L HA -0.158 4.182 4.340 0.000 0.000 0.212 149 L C 2.455 179.422 176.870 0.161 0.000 1.073 149 L CA 2.556 57.462 54.840 0.110 0.000 0.753 149 L CB -1.052 41.029 42.059 0.037 0.000 0.890 149 L HN 0.228 nan 8.230 nan 0.000 0.432 150 A N -0.492 122.389 122.820 0.102 0.000 1.908 150 A HA -0.133 4.188 4.320 0.000 0.000 0.218 150 A C 2.469 180.110 177.584 0.095 0.000 1.181 150 A CA 2.098 54.186 52.037 0.086 0.000 0.627 150 A CB -1.274 17.756 19.000 0.050 0.000 0.818 150 A HN 0.627 nan 8.150 nan 0.000 0.445 151 A N -1.417 121.465 122.820 0.103 0.000 1.902 151 A HA -0.147 4.173 4.320 0.000 0.000 0.217 151 A C 2.140 179.786 177.584 0.104 0.000 1.181 151 A CA 1.692 53.784 52.037 0.090 0.000 0.623 151 A CB -0.908 18.148 19.000 0.094 0.000 0.818 151 A HN 0.835 nan 8.150 nan 0.000 0.443 152 Y N 0.753 121.077 120.300 0.040 0.000 2.207 152 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 152 Y C 1.926 177.841 175.900 0.026 0.000 1.156 152 Y CA 2.267 60.389 58.100 0.037 0.000 1.182 152 Y CB -0.171 38.317 38.460 0.046 0.000 0.979 152 Y HN 0.445 nan 8.280 nan 0.000 0.521 153 E N 0.294 120.530 120.200 0.061 0.000 2.502 153 E HA 0.014 4.364 4.350 0.000 0.000 0.194 153 E C 0.650 177.206 176.600 -0.073 0.000 1.062 153 E CA 0.356 56.740 56.400 -0.027 0.000 0.867 153 E CB 0.017 29.781 29.700 0.108 0.000 0.888 153 E HN 0.425 nan 8.360 nan 0.000 0.510 154 S N 0.070 115.733 115.700 -0.063 0.000 2.617 154 S HA 0.174 4.645 4.470 0.000 0.000 0.269 154 S C -1.938 172.619 174.600 -0.071 0.000 1.292 154 S CA -1.372 56.801 58.200 -0.045 0.000 1.010 154 S CB 1.431 64.623 63.200 -0.015 0.000 0.944 154 S HN -0.234 nan 8.310 nan 0.000 0.536 155 P HA -0.060 nan 4.420 nan 0.000 0.217 155 P C 1.413 178.689 177.300 -0.039 0.000 1.150 155 P CA 1.033 64.106 63.100 -0.045 0.000 0.832 155 P CB 0.030 31.714 31.700 -0.027 0.000 0.787 156 E N -0.298 119.886 120.200 -0.027 0.000 2.085 156 E HA -0.219 4.131 4.350 0.000 0.000 0.194 156 E C 2.120 178.707 176.600 -0.022 0.000 0.994 156 E CA 1.525 57.916 56.400 -0.016 0.000 0.801 156 E CB -0.422 29.275 29.700 -0.005 0.000 0.743 156 E HN 0.072 nan 8.360 nan 0.000 0.453 157 S N 0.045 115.722 115.700 -0.038 0.000 2.356 157 S HA -0.263 4.208 4.470 0.000 0.000 0.223 157 S C 2.056 176.613 174.600 -0.073 0.000 1.032 157 S CA 1.819 59.990 58.200 -0.048 0.000 1.005 157 S CB -0.288 62.865 63.200 -0.078 0.000 0.867 157 S HN 0.298 nan 8.310 nan 0.000 0.449 158 Q N 1.053 120.791 119.800 -0.103 0.000 2.124 158 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 158 Q C 1.994 177.965 176.000 -0.047 0.000 0.977 158 Q CA 1.895 57.641 55.803 -0.095 0.000 0.850 158 Q CB -0.846 27.829 28.738 -0.105 0.000 0.901 158 Q HN 0.599 nan 8.270 nan 0.000 0.429 159 A N 0.264 123.065 122.820 -0.032 0.000 1.898 159 A HA -0.142 4.178 4.320 0.000 0.000 0.216 159 A C 2.107 179.691 177.584 0.000 0.000 1.181 159 A CA 1.354 53.383 52.037 -0.012 0.000 0.620 159 A CB -0.420 18.576 19.000 -0.007 0.000 0.819 159 A HN 0.400 nan 8.150 nan 0.000 0.442 160 R N -0.435 120.065 120.500 -0.000 0.000 2.073 160 R HA -0.099 4.241 4.340 0.000 0.000 0.234 160 R C 2.459 178.768 176.300 0.014 0.000 1.134 160 R CA 1.321 57.429 56.100 0.013 0.000 0.952 160 R CB -0.480 29.830 30.300 0.017 0.000 0.850 160 R HN 0.502 nan 8.270 nan 0.000 0.433 161 A N 1.263 124.081 122.820 -0.003 0.000 1.972 161 A HA -0.193 4.127 4.320 0.000 0.000 0.219 161 A C 1.494 179.081 177.584 0.004 0.000 1.169 161 A CA 1.758 53.790 52.037 -0.009 0.000 0.635 161 A CB -0.341 18.639 19.000 -0.034 0.000 0.810 161 A HN 0.190 nan 8.150 nan 0.000 0.446 162 D N -0.399 120.004 120.400 0.005 0.000 2.117 162 D HA -0.133 4.507 4.640 0.000 0.000 0.198 162 D C 1.932 178.253 176.300 0.036 0.000 0.982 162 D CA 1.656 55.665 54.000 0.016 0.000 0.828 162 D CB -0.182 40.624 40.800 0.010 0.000 0.967 162 D HN 0.428 nan 8.370 nan 0.000 0.464 163 K N 0.570 120.996 120.400 0.043 0.000 2.097 163 K HA -0.033 4.287 4.320 0.000 0.000 0.206 163 K C 2.083 178.741 176.600 0.097 0.000 1.049 163 K CA 0.872 57.200 56.287 0.068 0.000 0.933 163 K CB -0.243 32.295 32.500 0.064 0.000 0.717 163 K HN 0.081 nan 8.250 nan 0.000 0.442 164 M N 0.107 119.755 119.600 0.081 0.000 2.086 164 M HA -0.211 4.269 4.480 0.000 0.000 0.261 164 M C 2.483 178.850 176.300 0.111 0.000 1.067 164 M CA 1.948 57.311 55.300 0.106 0.000 1.116 164 M CB -0.388 32.246 32.600 0.056 0.000 1.348 164 M HN 0.322 nan 8.290 nan 0.000 0.407 165 Q N 0.498 120.338 119.800 0.067 0.000 2.061 165 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 165 Q C 2.068 178.118 176.000 0.083 0.000 0.984 165 Q CA 1.652 57.492 55.803 0.062 0.000 0.846 165 Q CB -0.116 28.648 28.738 0.044 0.000 0.902 165 Q HN 0.407 nan 8.270 nan 0.000 0.421 166 E N 0.478 120.729 120.200 0.085 0.000 2.051 166 E HA -0.202 4.148 4.350 0.000 0.000 0.192 166 E C 2.106 178.782 176.600 0.126 0.000 0.991 166 E CA 1.164 57.613 56.400 0.082 0.000 0.799 166 E CB -0.255 29.488 29.700 0.073 0.000 0.748 166 E HN 0.474 nan 8.360 nan 0.000 0.449 167 L N 0.520 121.872 121.223 0.214 0.000 2.042 167 L HA -0.198 4.142 4.340 0.000 0.000 0.210 167 L C 2.745 179.773 176.870 0.263 0.000 1.076 167 L CA 1.810 56.874 54.840 0.373 0.000 0.749 167 L CB -0.713 41.635 42.059 0.481 0.000 0.893 167 L HN 0.148 nan 8.230 nan 0.000 0.432 168 T N -0.698 113.943 114.554 0.147 0.000 2.674 168 T HA -0.196 4.155 4.350 0.000 0.000 0.265 168 T C 1.739 176.494 174.700 0.092 0.000 1.039 168 T CA 1.608 63.737 62.100 0.049 0.000 1.150 168 T CB -0.183 68.717 68.868 0.054 0.000 0.864 168 T HN 0.431 nan 8.240 nan 0.000 0.427 169 E N 0.498 120.751 120.200 0.089 0.000 2.046 169 E HA -0.071 4.279 4.350 0.000 0.000 0.190 169 E C 2.530 179.120 176.600 -0.017 0.000 0.982 169 E CA 1.266 57.699 56.400 0.054 0.000 0.800 169 E CB -0.280 29.446 29.700 0.044 0.000 0.756 169 E HN 0.333 nan 8.360 nan 0.000 0.449 170 T N 0.657 115.169 114.554 -0.070 0.000 2.746 170 T HA -0.121 4.229 4.350 0.000 0.000 0.267 170 T C 1.050 175.494 174.700 -0.427 0.000 1.039 170 T CA 1.150 63.075 62.100 -0.292 0.000 1.142 170 T CB -0.188 68.413 68.868 -0.445 0.000 0.866 170 T HN 0.079 nan 8.240 nan 0.000 0.444 171 F N 1.195 121.139 119.950 -0.010 0.000 2.641 171 F HA 0.303 4.830 4.527 0.001 0.000 0.302 171 F C 0.815 176.584 175.800 -0.051 0.000 1.098 171 F CA -0.519 57.464 58.000 -0.028 0.000 1.318 171 F CB -0.513 38.471 39.000 -0.027 0.000 1.035 171 F HN 0.067 nan 8.300 nan 0.000 0.551 172 Q N 0.676 120.515 119.800 0.065 0.000 2.451 172 Q HA -0.199 4.141 4.340 0.000 0.000 0.305 172 Q C -0.486 175.544 176.000 0.050 0.000 1.345 172 Q CA 0.062 55.893 55.803 0.046 0.000 0.854 172 Q CB -1.781 26.972 28.738 0.025 0.000 1.162 172 Q HN 0.253 nan 8.270 nan 0.000 0.440 173 I N 2.264 122.849 120.570 0.025 0.000 2.460 173 I HA -0.032 4.138 4.170 0.000 0.000 0.297 173 I C 1.171 177.447 176.117 0.265 0.000 1.139 173 I CA 0.582 61.884 61.300 0.004 0.000 1.340 173 I CB -0.215 37.577 38.000 -0.347 0.000 1.444 173 I HN 0.275 nan 8.210 nan 0.000 0.557 174 D N 2.859 123.346 120.400 0.144 0.000 2.369 174 D HA 0.218 4.858 4.640 0.000 0.000 0.211 174 D C 0.744 177.016 176.300 -0.047 0.000 1.077 174 D CA -0.041 53.937 54.000 -0.036 0.000 0.842 174 D CB 0.616 41.335 40.800 -0.134 0.000 0.947 174 D HN 0.450 nan 8.370 nan 0.000 0.509 175 G N -0.575 108.376 108.800 0.251 0.000 2.619 175 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 175 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 175 G C -1.052 174.123 174.900 0.458 0.000 1.334 175 G CA -0.754 44.529 45.100 0.305 0.000 0.934 175 G HN 0.151 nan 8.290 nan 0.000 0.476 176 T N -0.429 114.395 114.554 0.450 0.000 2.886 176 T HA 0.758 5.109 4.350 0.000 0.000 0.292 176 T C -3.053 171.817 174.700 0.284 0.000 1.012 176 T CA -1.701 60.597 62.100 0.329 0.000 0.982 176 T CB 2.373 71.390 68.868 0.247 0.000 1.018 176 T HN 0.353 nan 8.240 nan 0.000 0.451 177 P HA 0.512 nan 4.420 nan 0.000 0.277 177 P C -0.719 176.754 177.300 0.288 0.000 1.240 177 P CA -0.363 62.852 63.100 0.192 0.000 0.798 177 P CB 0.642 32.345 31.700 0.005 0.000 0.979 178 T N 1.040 115.786 114.554 0.320 0.000 2.881 178 T HA 0.407 4.757 4.350 0.000 0.000 0.291 178 T C -0.688 174.254 174.700 0.402 0.000 0.990 178 T CA -0.379 61.944 62.100 0.372 0.000 0.976 178 T CB 0.801 69.861 68.868 0.320 0.000 0.970 178 T HN 0.026 nan 8.240 nan 0.000 0.438 179 V N 5.334 125.493 119.914 0.409 0.000 2.448 179 V HA 0.571 4.691 4.120 0.000 0.000 0.295 179 V C -0.512 175.723 176.094 0.234 0.000 1.025 179 V CA -0.883 61.614 62.300 0.329 0.000 0.859 179 V CB 1.562 33.648 31.823 0.439 0.000 0.988 179 V HN 0.724 nan 8.190 nan 0.000 0.431 180 I N 5.021 125.688 120.570 0.162 0.000 2.509 180 I HA 0.561 4.731 4.170 0.000 0.000 0.293 180 I C -0.381 175.753 176.117 0.028 0.000 1.020 180 I CA -0.732 60.629 61.300 0.101 0.000 1.088 180 I CB 2.039 40.093 38.000 0.089 0.000 1.267 180 I HN 0.245 nan 8.210 nan 0.000 0.430 181 V N 3.497 123.428 119.914 0.028 0.000 2.495 181 V HA 0.604 4.724 4.120 0.000 0.000 0.298 181 V C 0.890 176.974 176.094 -0.017 0.000 1.031 181 V CA -0.176 62.117 62.300 -0.013 0.000 0.871 181 V CB 1.327 33.148 31.823 -0.003 0.000 0.988 181 V HN 1.088 nan 8.190 nan 0.000 0.432 182 G N 3.365 112.116 108.800 -0.081 0.000 2.168 182 G HA2 -0.043 3.918 3.960 0.000 0.000 0.257 182 G HA3 -0.043 3.918 3.960 0.000 0.000 0.257 182 G C 1.246 176.069 174.900 -0.128 0.000 0.997 182 G CA 0.836 45.887 45.100 -0.082 0.000 0.708 182 G HN 2.325 nan 8.290 nan 0.000 0.520 183 G N -0.983 107.735 108.800 -0.137 0.000 2.220 183 G HA2 -0.354 3.607 3.960 0.000 0.000 0.269 183 G HA3 -0.354 3.607 3.960 0.000 0.000 0.269 183 G C 1.008 175.781 174.900 -0.210 0.000 0.977 183 G CA 1.625 46.629 45.100 -0.160 0.000 0.634 183 G HN 1.074 nan 8.290 nan 0.000 0.539 184 K N -1.478 118.727 120.400 -0.325 0.000 2.436 184 K HA 0.303 4.623 4.320 0.000 0.000 0.198 184 K C -0.280 175.965 176.600 -0.592 0.000 1.174 184 K CA 0.208 56.160 56.287 -0.560 0.000 0.951 184 K CB 0.850 32.769 32.500 -0.967 0.000 1.040 184 K HN 0.344 nan 8.250 nan 0.000 0.536 185 Y N 1.937 122.235 120.300 -0.004 0.000 2.326 185 Y HA 0.313 4.863 4.550 0.000 0.000 0.331 185 Y C -0.338 175.593 175.900 0.051 0.000 0.962 185 Y CA -1.415 56.703 58.100 0.030 0.000 1.167 185 Y CB 1.218 39.602 38.460 -0.127 0.000 1.148 185 Y HN -0.225 nan 8.280 nan 0.000 0.463 186 K N 3.245 123.794 120.400 0.248 0.000 2.258 186 K HA 0.520 4.840 4.320 0.000 0.000 0.284 186 K C -0.956 175.746 176.600 0.171 0.000 1.051 186 K CA -0.447 55.954 56.287 0.189 0.000 0.923 186 K CB 0.723 33.324 32.500 0.168 0.000 1.046 186 K HN 0.546 nan 8.250 nan 0.000 0.474 187 V N 4.548 124.511 119.914 0.081 0.000 2.555 187 V HA 0.048 4.168 4.120 0.000 0.000 0.286 187 V C 0.068 176.084 176.094 -0.130 0.000 1.044 187 V CA -0.136 62.093 62.300 -0.119 0.000 1.026 187 V CB 1.097 32.656 31.823 -0.441 0.000 0.981 187 V HN 0.768 nan 8.190 nan 0.000 0.480 188 E N 4.518 124.645 120.200 -0.122 0.000 2.035 188 E HA 0.311 4.661 4.350 0.000 0.000 0.271 188 E C -0.832 175.709 176.600 -0.098 0.000 0.953 188 E CA -0.299 56.081 56.400 -0.032 0.000 0.777 188 E CB 0.958 30.660 29.700 0.003 0.000 1.104 188 E HN 0.465 nan 8.360 nan 0.000 0.408 189 F N 1.319 121.322 119.950 0.088 0.000 2.471 189 F HA 0.142 4.669 4.527 -0.000 0.000 0.365 189 F C 1.441 177.189 175.800 -0.088 0.000 1.095 189 F CA -0.150 57.865 58.000 0.027 0.000 1.174 189 F CB 0.989 40.040 39.000 0.086 0.000 1.105 189 F HN 0.532 nan 8.300 nan 0.000 0.535 190 A N 2.656 125.500 122.820 0.039 0.000 1.898 190 A HA 0.038 4.359 4.320 0.000 0.000 0.214 190 A C 0.494 177.981 177.584 -0.161 0.000 1.183 190 A CA 1.259 53.266 52.037 -0.050 0.000 0.622 190 A CB -0.246 18.726 19.000 -0.047 0.000 0.824 190 A HN 0.733 nan 8.150 nan 0.000 0.444 191 D N -4.512 115.800 120.400 -0.147 0.000 2.622 191 D HA 0.124 4.764 4.640 0.000 0.000 0.255 191 D C -0.034 176.196 176.300 -0.117 0.000 1.246 191 D CA -0.697 53.081 54.000 -0.369 0.000 0.795 191 D CB -0.127 40.517 40.800 -0.260 0.000 1.369 191 D HN 0.243 nan 8.370 nan 0.000 0.425 192 W N 0.536 121.853 121.300 0.028 0.000 2.358 192 W HA -0.083 4.577 4.660 0.000 0.000 0.303 192 W C 2.067 178.636 176.519 0.084 0.000 1.208 192 W CA 0.694 58.055 57.345 0.026 0.000 1.274 192 W CB -0.139 29.258 29.460 -0.106 0.000 1.138 192 W HN 0.449 nan 8.180 nan 0.000 0.515 193 E N 0.448 120.778 120.200 0.216 0.000 2.072 193 E HA -0.181 4.169 4.350 0.000 0.000 0.191 193 E C 2.339 178.982 176.600 0.072 0.000 0.985 193 E CA 2.000 58.467 56.400 0.111 0.000 0.801 193 E CB -0.563 29.174 29.700 0.063 0.000 0.750 193 E HN 0.165 nan 8.360 nan 0.000 0.452 194 S N -0.559 115.181 115.700 0.066 0.000 2.453 194 S HA -0.022 4.448 4.470 0.000 0.000 0.231 194 S C 2.171 176.796 174.600 0.042 0.000 1.005 194 S CA 0.796 59.016 58.200 0.033 0.000 0.949 194 S CB -0.424 62.781 63.200 0.008 0.000 0.774 194 S HN 0.280 nan 8.310 nan 0.000 0.510 195 G N 1.879 110.769 108.800 0.150 0.000 2.422 195 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 195 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 195 G C 1.453 176.398 174.900 0.076 0.000 1.146 195 G CA 0.992 46.159 45.100 0.112 0.000 0.769 195 G HN 0.400 nan 8.290 nan 0.000 0.547 196 M N 0.774 120.411 119.600 0.062 0.000 2.213 196 M HA -0.022 4.459 4.480 0.000 0.000 0.263 196 M C 2.047 178.263 176.300 -0.140 0.000 1.062 196 M CA 0.773 55.964 55.300 -0.181 0.000 1.105 196 M CB -1.408 30.889 32.600 -0.505 0.000 1.385 196 M HN 0.337 nan 8.290 nan 0.000 0.417 197 N N -0.645 118.021 118.700 -0.057 0.000 2.171 197 N HA -0.100 4.640 4.740 0.000 0.000 0.184 197 N C 1.503 177.003 175.510 -0.017 0.000 1.021 197 N CA 1.561 54.604 53.050 -0.012 0.000 0.854 197 N CB 0.008 38.492 38.487 -0.004 0.000 0.994 197 N HN 0.306 nan 8.380 nan 0.000 0.426 198 T N 1.438 115.966 114.554 -0.043 0.000 2.746 198 T HA -0.069 4.281 4.350 0.000 0.000 0.267 198 T C 1.933 176.584 174.700 -0.081 0.000 1.039 198 T CA 0.781 62.839 62.100 -0.070 0.000 1.142 198 T CB -0.201 68.606 68.868 -0.102 0.000 0.866 198 T HN 0.184 nan 8.240 nan 0.000 0.444 199 I N 1.386 121.928 120.570 -0.047 0.000 2.163 199 I HA -0.216 3.954 4.170 0.000 0.000 0.243 199 I C 2.339 178.452 176.117 -0.005 0.000 1.085 199 I CA 1.325 62.620 61.300 -0.009 0.000 1.347 199 I CB -0.428 37.629 38.000 0.095 0.000 1.044 199 I HN 0.171 nan 8.210 nan 0.000 0.408 200 D N 0.907 121.343 120.400 0.061 0.000 2.104 200 D HA -0.155 4.486 4.640 0.000 0.000 0.194 200 D C 2.339 178.625 176.300 -0.024 0.000 0.994 200 D CA 1.313 55.349 54.000 0.060 0.000 0.830 200 D CB -0.386 40.496 40.800 0.136 0.000 0.959 200 D HN 0.309 nan 8.370 nan 0.000 0.452 201 L N 0.242 121.438 121.223 -0.045 0.000 2.083 201 L HA -0.115 4.225 4.340 0.000 0.000 0.209 201 L C 2.597 179.374 176.870 -0.156 0.000 1.083 201 L CA 0.565 55.354 54.840 -0.084 0.000 0.752 201 L CB -0.296 41.716 42.059 -0.078 0.000 0.899 201 L HN 0.028 nan 8.230 nan 0.000 0.433 202 L N -0.575 120.527 121.223 -0.201 0.000 2.093 202 L HA -0.186 4.154 4.340 0.000 0.000 0.208 202 L C 2.859 179.618 176.870 -0.186 0.000 1.085 202 L CA 1.022 55.683 54.840 -0.297 0.000 0.755 202 L CB -0.638 41.239 42.059 -0.303 0.000 0.904 202 L HN 0.252 nan 8.230 nan 0.000 0.435 203 A N -0.115 122.623 122.820 -0.137 0.000 1.902 203 A HA -0.237 4.083 4.320 0.000 0.000 0.217 203 A C 1.920 179.444 177.584 -0.100 0.000 1.181 203 A CA 1.970 53.930 52.037 -0.128 0.000 0.623 203 A CB -0.498 18.403 19.000 -0.166 0.000 0.818 203 A HN 0.344 nan 8.150 nan 0.000 0.443 204 D N -0.551 119.795 120.400 -0.090 0.000 2.144 204 D HA -0.145 4.495 4.640 0.000 0.000 0.199 204 D C 1.875 178.129 176.300 -0.076 0.000 0.984 204 D CA 1.495 55.453 54.000 -0.070 0.000 0.834 204 D CB -0.229 40.537 40.800 -0.057 0.000 0.955 204 D HN 0.600 nan 8.370 nan 0.000 0.465 205 K N 0.708 121.038 120.400 -0.117 0.000 2.057 205 K HA -0.115 4.205 4.320 0.000 0.000 0.207 205 K C 1.991 178.553 176.600 -0.064 0.000 1.049 205 K CA 0.875 57.082 56.287 -0.133 0.000 0.931 205 K CB 0.029 32.357 32.500 -0.286 0.000 0.714 205 K HN -0.080 nan 8.250 nan 0.000 0.440 206 V N 1.305 121.196 119.914 -0.038 0.000 2.358 206 V HA -0.206 3.915 4.120 0.000 0.000 0.246 206 V C 2.346 178.440 176.094 -0.000 0.000 1.047 206 V CA 1.746 64.060 62.300 0.025 0.000 1.035 206 V CB -0.499 31.338 31.823 0.023 0.000 0.658 206 V HN 0.344 nan 8.190 nan 0.000 0.452 207 R N -0.185 120.300 120.500 -0.024 0.000 2.105 207 R HA -0.165 4.175 4.340 0.000 0.000 0.239 207 R C 2.337 178.630 176.300 -0.010 0.000 1.135 207 R CA 1.479 57.568 56.100 -0.019 0.000 0.967 207 R CB -0.291 29.993 30.300 -0.028 0.000 0.861 207 R HN 0.538 nan 8.270 nan 0.000 0.442 208 E N 0.803 120.995 120.200 -0.014 0.000 2.047 208 E HA -0.185 4.165 4.350 0.000 0.000 0.191 208 E C 1.878 178.480 176.600 0.003 0.000 0.987 208 E CA 1.219 57.615 56.400 -0.008 0.000 0.799 208 E CB -0.108 29.583 29.700 -0.015 0.000 0.752 208 E HN 0.466 nan 8.360 nan 0.000 0.449 209 E N 0.945 121.152 120.200 0.012 0.000 2.085 209 E HA -0.197 4.153 4.350 0.000 0.000 0.194 209 E C 2.204 178.814 176.600 0.018 0.000 0.994 209 E CA 0.992 57.407 56.400 0.025 0.000 0.801 209 E CB -0.098 29.633 29.700 0.050 0.000 0.743 209 E HN 0.304 nan 8.360 nan 0.000 0.453 210 Q N 0.472 120.280 119.800 0.013 0.000 2.167 210 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 210 Q C 1.342 177.346 176.000 0.007 0.000 0.970 210 Q CA 0.734 56.542 55.803 0.009 0.000 0.855 210 Q CB 0.017 28.759 28.738 0.006 0.000 0.911 210 Q HN 0.004 nan 8.270 nan 0.000 0.438 211 K N 0.334 120.737 120.400 0.005 0.000 3.100 211 K HA 0.290 4.610 4.320 0.000 0.000 0.256 211 K C -0.982 175.621 176.600 0.006 0.000 1.146 211 K CA -0.122 56.167 56.287 0.004 0.000 1.233 211 K CB -0.009 32.492 32.500 0.001 0.000 1.226 211 K HN 0.114 nan 8.250 nan 0.000 0.442 212 A N 0.000 122.825 122.820 0.008 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.043 52.037 0.009 0.000 0.836 212 A CB 0.000 19.006 19.000 0.010 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486