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 3hpg_1_F DATA FIRST_RESID 2 DATA SEQUENCE VENIPLAEEE HNKWHQDAVS LHLEFGIPRT AAEDIVQQCD VCQENKMPXX DATA SEQUENCE XXXXXXRGID HWQVDYTHYE DKIILVWVET NSGLIYAERV KGETGQEFRV DATA SEQUENCE QTMKWYAMFA PKSLQSDNGP AFVAESTQLL MKYLGIEHTT GIPWNPQSQA DATA SEQUENCE LVERTHQTLK NTLEKLIPMF NAFESALAGT LITLNIKRKG GLGTSPMDIF DATA SEQUENCE IFNKEQQRIQ Q 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.109 176.094 0.025 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 E N 0.144 120.360 120.200 0.026 0.000 2.538 3 E HA 0.221 4.584 4.350 0.022 0.000 0.207 3 E C 1.051 177.660 176.600 0.015 0.000 1.002 3 E CA 0.634 57.043 56.400 0.016 0.000 0.952 3 E CB -0.005 29.705 29.700 0.016 0.000 1.031 3 E HN 0.626 nan 8.360 nan 0.000 0.476 4 N N -0.066 118.651 118.700 0.028 0.000 2.280 4 N HA 0.216 4.969 4.740 0.022 0.000 0.192 4 N C 1.455 176.947 175.510 -0.029 0.000 1.109 4 N CA -0.078 52.989 53.050 0.027 0.000 0.855 4 N CB 0.068 38.615 38.487 0.099 0.000 0.974 4 N HN 0.487 nan 8.380 nan 0.000 0.482 5 I N 1.326 121.882 120.570 -0.024 0.000 2.208 5 I HA -0.181 4.002 4.170 0.022 0.000 0.245 5 I C -0.744 175.315 176.117 -0.097 0.000 1.097 5 I CA 1.251 62.520 61.300 -0.052 0.000 1.363 5 I CB -1.194 36.791 38.000 -0.025 0.000 1.051 5 I HN 0.053 nan 8.210 nan 0.000 0.413 6 P HA -0.119 nan 4.420 nan 0.000 0.222 6 P C 1.964 179.186 177.300 -0.129 0.000 1.153 6 P CA 1.119 64.167 63.100 -0.086 0.000 0.798 6 P CB 0.070 31.737 31.700 -0.055 0.000 0.796 7 L N -0.446 120.682 121.223 -0.159 0.000 2.005 7 L HA -0.120 4.233 4.340 0.022 0.000 0.207 7 L C 2.294 178.876 176.870 -0.480 0.000 1.072 7 L CA 1.789 56.492 54.840 -0.228 0.000 0.744 7 L CB -0.888 41.075 42.059 -0.160 0.000 0.895 7 L HN -0.064 nan 8.230 nan 0.000 0.433 8 A N -0.384 122.015 122.820 -0.702 0.000 1.917 8 A HA -0.325 4.008 4.320 0.022 0.000 0.219 8 A C 2.198 179.549 177.584 -0.389 0.000 1.182 8 A CA 2.170 53.625 52.037 -0.971 0.000 0.633 8 A CB -0.736 17.943 19.000 -0.535 0.000 0.819 8 A HN 0.649 nan 8.150 nan 0.000 0.448 9 E N -0.586 119.476 120.200 -0.230 0.000 2.106 9 E HA -0.232 4.131 4.350 0.022 0.000 0.192 9 E C 2.010 178.561 176.600 -0.082 0.000 0.984 9 E CA 1.287 57.615 56.400 -0.119 0.000 0.806 9 E CB -0.123 29.516 29.700 -0.102 0.000 0.750 9 E HN 0.773 nan 8.360 nan 0.000 0.458 10 E N 0.175 120.301 120.200 -0.123 0.000 2.047 10 E HA -0.224 4.140 4.350 0.022 0.000 0.191 10 E C 1.918 178.455 176.600 -0.105 0.000 0.987 10 E CA 1.275 57.614 56.400 -0.101 0.000 0.799 10 E CB 0.058 29.700 29.700 -0.097 0.000 0.752 10 E HN 0.071 nan 8.360 nan 0.000 0.449 11 E N -0.719 119.419 120.200 -0.104 0.000 2.204 11 E HA -0.180 4.184 4.350 0.022 0.000 0.194 11 E C 1.655 178.278 176.600 0.039 0.000 0.989 11 E CA 1.240 57.646 56.400 0.010 0.000 0.824 11 E CB -0.155 29.634 29.700 0.148 0.000 0.756 11 E HN 0.409 nan 8.360 nan 0.000 0.477 12 H N -0.126 118.896 119.070 -0.079 0.000 2.326 12 H HA -0.014 4.555 4.556 0.022 0.000 0.301 12 H C 1.543 176.670 175.328 -0.334 0.000 1.081 12 H CA 1.874 57.876 56.048 -0.077 0.000 1.334 12 H CB 0.014 29.759 29.762 -0.029 0.000 1.385 12 H HN 0.076 nan 8.280 nan 0.000 0.504 13 N N 0.471 119.068 118.700 -0.171 0.000 2.348 13 N HA -0.124 4.629 4.740 0.022 0.000 0.185 13 N C 1.413 176.582 175.510 -0.567 0.000 1.019 13 N CA 1.155 54.016 53.050 -0.314 0.000 0.880 13 N CB -0.068 38.354 38.487 -0.108 0.000 0.965 13 N HN 0.522 nan 8.380 nan 0.000 0.437 14 K N -1.367 118.676 120.400 -0.595 0.000 2.067 14 K HA 0.016 4.349 4.320 0.022 0.000 0.203 14 K C 1.361 177.401 176.600 -0.933 0.000 1.048 14 K CA 0.955 56.725 56.287 -0.861 0.000 0.954 14 K CB 0.064 31.889 32.500 -1.126 0.000 0.737 14 K HN 0.250 nan 8.250 nan 0.000 0.444 15 W N -1.200 119.900 121.300 -0.334 0.000 2.873 15 W HA 0.181 4.855 4.660 0.024 0.000 0.282 15 W C -0.406 175.996 176.519 -0.195 0.000 1.118 15 W CA -0.534 56.700 57.345 -0.185 0.000 1.480 15 W CB 0.689 30.100 29.460 -0.081 0.000 0.954 15 W HN 0.059 nan 8.180 nan 0.000 0.591 16 H N 1.248 120.181 119.070 -0.229 0.000 2.827 16 H HA -0.145 4.424 4.556 0.022 0.000 0.330 16 H C -0.250 174.969 175.328 -0.180 0.000 1.236 16 H CA 0.815 56.532 56.048 -0.552 0.000 1.165 16 H CB -1.970 27.643 29.762 -0.247 0.000 1.532 16 H HN 0.304 nan 8.280 nan 0.000 0.434 17 Q N 0.599 120.417 119.800 0.029 0.000 2.382 17 Q HA 0.207 4.560 4.340 0.022 0.000 0.229 17 Q C 0.722 176.877 176.000 0.258 0.000 1.006 17 Q CA -0.583 55.329 55.803 0.183 0.000 0.916 17 Q CB 0.848 29.714 28.738 0.212 0.000 1.235 17 Q HN 0.220 nan 8.270 nan 0.000 0.512 18 D N -0.099 120.411 120.400 0.183 0.000 2.438 18 D HA -0.129 4.524 4.640 0.022 0.000 0.230 18 D C 0.634 177.049 176.300 0.191 0.000 1.248 18 D CA 0.748 54.846 54.000 0.164 0.000 0.883 18 D CB 0.512 41.383 40.800 0.119 0.000 1.233 18 D HN 0.703 nan 8.370 nan 0.000 0.500 19 A N 1.383 124.289 122.820 0.143 0.000 1.969 19 A HA -0.103 4.230 4.320 0.022 0.000 0.218 19 A C 2.232 179.902 177.584 0.144 0.000 1.169 19 A CA 0.950 53.059 52.037 0.120 0.000 0.635 19 A CB -0.309 18.731 19.000 0.067 0.000 0.810 19 A HN 0.404 nan 8.150 nan 0.000 0.445 20 V N -0.322 119.670 119.914 0.129 0.000 2.453 20 V HA -0.155 3.979 4.120 0.022 0.000 0.247 20 V C 2.694 178.881 176.094 0.156 0.000 1.048 20 V CA 2.096 64.485 62.300 0.148 0.000 1.049 20 V CB -0.594 31.290 31.823 0.102 0.000 0.672 20 V HN 0.533 nan 8.190 nan 0.000 0.457 21 S N 0.180 115.957 115.700 0.129 0.000 2.368 21 S HA -0.066 4.417 4.470 0.022 0.000 0.224 21 S C 1.941 176.623 174.600 0.136 0.000 1.029 21 S CA 1.300 59.559 58.200 0.099 0.000 0.988 21 S CB -0.313 62.944 63.200 0.095 0.000 0.838 21 S HN 0.439 nan 8.310 nan 0.000 0.462 22 L N 0.669 122.037 121.223 0.242 0.000 2.042 22 L HA -0.197 4.156 4.340 0.022 0.000 0.210 22 L C 2.574 179.646 176.870 0.338 0.000 1.076 22 L CA 1.839 56.904 54.840 0.375 0.000 0.749 22 L CB -0.682 41.572 42.059 0.325 0.000 0.893 22 L HN 0.410 nan 8.230 nan 0.000 0.432 23 H N 0.455 119.614 119.070 0.149 0.000 2.293 23 H HA -0.152 4.417 4.556 0.022 0.000 0.300 23 H C 2.078 177.450 175.328 0.073 0.000 1.082 23 H CA 1.717 57.828 56.048 0.105 0.000 1.308 23 H CB -0.211 29.589 29.762 0.064 0.000 1.375 23 H HN 0.163 nan 8.280 nan 0.000 0.495 24 L N -0.219 120.918 121.223 -0.144 0.000 2.376 24 L HA -0.029 4.325 4.340 0.022 0.000 0.219 24 L C 2.391 179.133 176.870 -0.213 0.000 1.133 24 L CA 1.402 56.097 54.840 -0.242 0.000 0.816 24 L CB -0.141 41.855 42.059 -0.105 0.000 0.933 24 L HN 0.459 nan 8.230 nan 0.000 0.449 25 E N -0.492 119.572 120.200 -0.228 0.000 2.244 25 E HA -0.017 4.346 4.350 0.022 0.000 0.196 25 E C 1.369 177.641 176.600 -0.545 0.000 0.939 25 E CA 0.325 56.455 56.400 -0.449 0.000 0.884 25 E CB 0.283 29.576 29.700 -0.678 0.000 0.850 25 E HN 0.397 nan 8.360 nan 0.000 0.481 26 F N -0.348 119.596 119.950 -0.009 0.000 2.678 26 F HA 0.381 4.921 4.527 0.023 0.000 0.305 26 F C 1.269 177.068 175.800 -0.000 0.000 1.090 26 F CA 0.284 58.288 58.000 0.007 0.000 1.272 26 F CB 1.160 40.180 39.000 0.033 0.000 1.060 26 F HN 0.103 nan 8.300 nan 0.000 0.576 27 G N 2.462 111.304 108.800 0.070 0.000 2.283 27 G HA2 -0.333 3.640 3.960 0.022 0.000 0.280 27 G HA3 -0.333 3.640 3.960 0.022 0.000 0.280 27 G C 0.397 175.380 174.900 0.138 0.000 1.029 27 G CA 0.571 45.691 45.100 0.033 0.000 0.840 27 G HN 0.586 nan 8.290 nan 0.000 0.505 28 I N -2.423 118.273 120.570 0.211 0.000 2.662 28 I HA 0.612 4.795 4.170 0.022 0.000 0.291 28 I C -1.906 174.362 176.117 0.251 0.000 1.046 28 I CA -2.821 58.594 61.300 0.191 0.000 1.361 28 I CB 0.856 38.946 38.000 0.150 0.000 1.429 28 I HN -0.146 nan 8.210 nan 0.000 0.558 29 P HA 0.052 nan 4.420 nan 0.000 0.262 29 P C 0.525 177.816 177.300 -0.015 0.000 1.182 29 P CA 0.232 63.367 63.100 0.059 0.000 0.761 29 P CB 0.578 32.288 31.700 0.018 0.000 0.795 30 R N 2.632 122.999 120.500 -0.222 0.000 2.241 30 R HA -0.130 4.224 4.340 0.022 0.000 0.224 30 R C 1.771 178.004 176.300 -0.111 0.000 1.101 30 R CA 2.324 58.260 56.100 -0.273 0.000 0.995 30 R CB -2.044 27.928 30.300 -0.545 0.000 0.870 30 R HN 0.704 nan 8.270 nan 0.000 0.463 31 T N -3.700 110.804 114.554 -0.083 0.000 3.014 31 T HA 0.281 4.644 4.350 0.022 0.000 0.263 31 T C 2.290 176.972 174.700 -0.029 0.000 1.078 31 T CA 1.024 63.094 62.100 -0.050 0.000 1.135 31 T CB -0.032 68.808 68.868 -0.046 0.000 0.895 31 T HN 0.470 nan 8.240 nan 0.000 0.480 32 A N 1.545 124.355 122.820 -0.017 0.000 1.968 32 A HA 0.488 4.821 4.320 0.022 0.000 0.217 32 A C 2.729 180.310 177.584 -0.006 0.000 1.169 32 A CA 1.448 53.480 52.037 -0.008 0.000 0.638 32 A CB -1.199 17.805 19.000 0.006 0.000 0.812 32 A HN 0.705 nan 8.150 nan 0.000 0.446 33 A N -0.185 122.646 122.820 0.018 0.000 1.897 33 A HA -0.100 4.233 4.320 0.022 0.000 0.215 33 A C 1.854 179.440 177.584 0.004 0.000 1.181 33 A CA 1.552 53.612 52.037 0.038 0.000 0.620 33 A CB -0.466 18.599 19.000 0.109 0.000 0.821 33 A HN 0.555 nan 8.150 nan 0.000 0.443 34 E N -0.186 120.010 120.200 -0.005 0.000 2.265 34 E HA -0.164 4.199 4.350 0.022 0.000 0.196 34 E C 1.169 177.753 176.600 -0.028 0.000 0.996 34 E CA 1.015 57.408 56.400 -0.011 0.000 0.832 34 E CB -0.017 29.674 29.700 -0.016 0.000 0.756 34 E HN 0.517 nan 8.360 nan 0.000 0.491 35 D N 0.097 120.475 120.400 -0.037 0.000 2.120 35 D HA -0.066 4.587 4.640 0.022 0.000 0.202 35 D C 1.928 178.181 176.300 -0.079 0.000 0.972 35 D CA 0.661 54.633 54.000 -0.047 0.000 0.837 35 D CB -0.004 40.772 40.800 -0.039 0.000 0.989 35 D HN 0.187 nan 8.370 nan 0.000 0.469 36 I N 0.757 121.260 120.570 -0.112 0.000 2.194 36 I HA -0.252 3.931 4.170 0.022 0.000 0.246 36 I C 2.360 178.287 176.117 -0.317 0.000 1.093 36 I CA 0.774 61.950 61.300 -0.207 0.000 1.355 36 I CB -0.258 37.601 38.000 -0.234 0.000 1.046 36 I HN -0.093 nan 8.210 nan 0.000 0.413 37 V N -0.096 119.671 119.914 -0.246 0.000 2.453 37 V HA -0.192 3.941 4.120 0.022 0.000 0.247 37 V C 2.411 178.477 176.094 -0.047 0.000 1.048 37 V CA 1.403 63.610 62.300 -0.154 0.000 1.049 37 V CB -0.633 31.191 31.823 0.001 0.000 0.672 37 V HN 0.426 nan 8.190 nan 0.000 0.457 38 Q N -0.004 119.771 119.800 -0.041 0.000 2.230 38 Q HA -0.139 4.214 4.340 0.022 0.000 0.202 38 Q C 2.009 177.998 176.000 -0.018 0.000 0.963 38 Q CA 1.233 57.025 55.803 -0.018 0.000 0.866 38 Q CB -0.073 28.655 28.738 -0.016 0.000 0.931 38 Q HN 0.698 nan 8.270 nan 0.000 0.452 39 Q N -1.123 118.655 119.800 -0.036 0.000 2.320 39 Q HA 0.078 4.432 4.340 0.022 0.000 0.201 39 Q C 0.115 176.110 176.000 -0.007 0.000 0.910 39 Q CA -0.320 55.468 55.803 -0.025 0.000 0.946 39 Q CB 0.588 29.305 28.738 -0.035 0.000 1.062 39 Q HN 0.106 nan 8.270 nan 0.000 0.503 40 C N 1.708 121.012 119.300 0.007 0.000 2.281 40 C HA 0.130 4.603 4.460 0.022 0.000 0.336 40 C C 1.316 176.348 174.990 0.069 0.000 1.217 40 C CA -0.721 58.345 59.018 0.081 0.000 1.730 40 C CB -0.192 27.673 27.740 0.209 0.000 2.338 40 C HN 0.507 nan 8.230 nan 0.000 0.521 41 D N 3.069 123.501 120.400 0.053 0.000 2.097 41 D HA -0.138 4.516 4.640 0.022 0.000 0.195 41 D C 2.095 178.398 176.300 0.005 0.000 0.989 41 D CA 1.382 55.397 54.000 0.024 0.000 0.827 41 D CB 0.081 40.892 40.800 0.019 0.000 0.966 41 D HN 0.571 nan 8.370 nan 0.000 0.456 42 V N 1.209 121.119 119.914 -0.006 0.000 2.250 42 V HA -0.307 3.826 4.120 0.022 0.000 0.250 42 V C 2.825 178.845 176.094 -0.123 0.000 1.060 42 V CA 1.524 63.760 62.300 -0.107 0.000 1.030 42 V CB -0.788 30.869 31.823 -0.278 0.000 0.643 42 V HN 0.302 nan 8.190 nan 0.000 0.445 43 C N -0.818 118.439 119.300 -0.071 0.000 2.457 43 C HA -0.076 4.397 4.460 0.022 0.000 0.278 43 C C 2.780 177.773 174.990 0.005 0.000 1.309 43 C CA 0.556 59.563 59.018 -0.018 0.000 1.735 43 C CB -0.906 26.905 27.740 0.119 0.000 1.992 43 C HN 0.566 nan 8.230 nan 0.000 0.493 44 Q N 0.204 120.011 119.800 0.012 0.000 2.378 44 Q HA -0.030 4.323 4.340 0.022 0.000 0.205 44 Q C 1.751 177.752 176.000 0.001 0.000 0.954 44 Q CA 0.712 56.521 55.803 0.011 0.000 0.901 44 Q CB -0.413 28.332 28.738 0.013 0.000 0.981 44 Q HN 0.729 nan 8.270 nan 0.000 0.483 45 E N 0.317 120.512 120.200 -0.009 0.000 2.474 45 E HA -0.013 4.350 4.350 0.022 0.000 0.194 45 E C -0.227 176.365 176.600 -0.013 0.000 1.041 45 E CA 0.047 56.441 56.400 -0.011 0.000 0.874 45 E CB 0.468 30.159 29.700 -0.015 0.000 0.914 45 E HN 0.109 nan 8.360 nan 0.000 0.498 46 N N 0.749 119.440 118.700 -0.016 0.000 2.672 46 N HA 0.084 4.837 4.740 0.022 0.000 0.295 46 N C -0.981 174.527 175.510 -0.004 0.000 1.924 46 N CA 0.020 53.061 53.050 -0.015 0.000 0.851 46 N CB 1.221 39.688 38.487 -0.034 0.000 1.281 46 N HN -0.016 nan 8.380 nan 0.000 0.494 47 K N -0.039 120.363 120.400 0.004 0.000 2.270 47 K HA 0.758 5.091 4.320 0.022 0.000 0.276 47 K C 0.315 176.923 176.600 0.014 0.000 1.023 47 K CA -0.080 56.214 56.287 0.012 0.000 0.955 47 K CB 0.223 32.731 32.500 0.014 0.000 0.975 47 K HN 0.319 nan 8.250 nan 0.000 0.471 48 M N 2.943 122.554 119.600 0.019 0.000 2.067 48 M HA 0.435 4.928 4.480 0.022 0.000 0.214 48 M C -1.804 174.509 176.300 0.023 0.000 0.891 48 M CA -1.820 53.492 55.300 0.019 0.000 0.697 48 M CB -0.496 32.116 32.600 0.020 0.000 1.616 48 M HN 0.835 nan 8.290 nan 0.000 0.354 59 G N 2.842 111.632 108.800 -0.016 0.000 3.084 59 G HA2 0.399 4.373 3.960 0.022 0.000 0.254 59 G HA3 0.399 4.373 3.960 0.022 0.000 0.254 59 G C 0.397 175.317 174.900 0.033 0.000 0.834 59 G CA 0.045 45.130 45.100 -0.025 0.000 1.999 59 G HN 0.655 nan 8.290 nan 0.000 0.611 60 I N 0.042 120.633 120.570 0.035 0.000 2.662 60 I HA 0.179 4.362 4.170 0.022 0.000 0.291 60 I C 0.457 176.622 176.117 0.080 0.000 1.046 60 I CA -0.760 60.556 61.300 0.028 0.000 1.361 60 I CB 0.826 38.820 38.000 -0.010 0.000 1.429 60 I HN 0.161 nan 8.210 nan 0.000 0.558 61 D N 2.057 122.497 120.400 0.068 0.000 2.701 61 D HA -0.264 4.390 4.640 0.022 0.000 0.235 61 D C -0.022 176.468 176.300 0.316 0.000 1.155 61 D CA 1.034 55.146 54.000 0.186 0.000 0.649 61 D CB -1.480 39.416 40.800 0.160 0.000 1.050 61 D HN 0.710 nan 8.370 nan 0.000 0.425 62 H N -1.284 117.841 119.070 0.093 0.000 2.539 62 H HA 0.531 5.099 4.556 0.021 0.000 0.332 62 H C -0.944 174.437 175.328 0.088 0.000 1.031 62 H CA -0.526 55.630 56.048 0.180 0.000 1.206 62 H CB 0.593 30.415 29.762 0.100 0.000 1.446 62 H HN 0.006 nan 8.280 nan 0.000 0.496 63 W N 3.079 124.220 121.300 -0.266 0.000 2.719 63 W HA 0.456 5.129 4.660 0.021 0.000 0.352 63 W C -0.550 175.790 176.519 -0.297 0.000 1.085 63 W CA -0.738 56.547 57.345 -0.101 0.000 1.187 63 W CB 1.623 31.244 29.460 0.269 0.000 1.417 63 W HN 0.455 nan 8.180 nan 0.000 0.557 64 Q N 1.506 121.349 119.800 0.072 0.000 2.337 64 Q HA 0.596 4.949 4.340 0.022 0.000 0.266 64 Q C -1.250 174.669 176.000 -0.135 0.000 1.023 64 Q CA -0.636 55.127 55.803 -0.066 0.000 0.829 64 Q CB 2.258 30.974 28.738 -0.035 0.000 1.306 64 Q HN 0.435 nan 8.270 nan 0.000 0.449 65 V N 2.249 121.905 119.914 -0.430 0.000 2.483 65 V HA 0.571 4.704 4.120 0.022 0.000 0.295 65 V C -0.382 175.370 176.094 -0.570 0.000 1.035 65 V CA -0.733 61.099 62.300 -0.779 0.000 0.896 65 V CB 1.762 32.731 31.823 -1.422 0.000 0.986 65 V HN 0.717 nan 8.190 nan 0.000 0.447 66 D N 0.948 121.129 120.400 -0.365 0.000 2.661 66 D HA 0.432 5.086 4.640 0.022 0.000 0.228 66 D C -1.595 174.656 176.300 -0.080 0.000 1.210 66 D CA -0.400 53.544 54.000 -0.093 0.000 0.826 66 D CB 2.486 43.279 40.800 -0.012 0.000 1.542 66 D HN 0.464 nan 8.370 nan 0.000 0.447 67 Y N 0.425 120.758 120.300 0.055 0.000 2.313 67 Y HA 0.403 4.964 4.550 0.020 0.000 0.332 67 Y C 0.917 176.797 175.900 -0.034 0.000 1.071 67 Y CA 0.105 58.183 58.100 -0.038 0.000 1.169 67 Y CB 1.785 40.171 38.460 -0.124 0.000 1.192 67 Y HN -0.001 nan 8.280 nan 0.000 0.487 68 T N 3.028 117.654 114.554 0.121 0.000 2.893 68 T HA 0.456 4.819 4.350 0.022 0.000 0.293 68 T C -1.466 173.263 174.700 0.050 0.000 1.027 68 T CA -0.813 61.387 62.100 0.168 0.000 0.988 68 T CB 0.270 69.338 68.868 0.333 0.000 1.043 68 T HN 0.540 nan 8.240 nan 0.000 0.461 69 H N 2.027 121.183 119.070 0.144 0.000 2.458 69 H HA 0.483 5.051 4.556 0.020 0.000 0.330 69 H C -1.277 174.157 175.328 0.178 0.000 1.111 69 H CA -0.530 55.590 56.048 0.121 0.000 1.245 69 H CB 0.863 30.652 29.762 0.044 0.000 1.456 69 H HN 0.583 nan 8.280 nan 0.000 0.488 70 Y N 2.042 122.428 120.300 0.142 0.000 2.535 70 Y HA 0.203 4.763 4.550 0.017 0.000 0.341 70 Y C -0.226 175.704 175.900 0.050 0.000 1.041 70 Y CA -0.607 57.563 58.100 0.117 0.000 1.307 70 Y CB 0.467 39.031 38.460 0.174 0.000 1.095 70 Y HN 0.943 nan 8.280 nan 0.000 0.534 71 E N 4.221 124.291 120.200 -0.216 0.000 2.264 71 E HA -0.233 4.131 4.350 0.022 0.000 0.223 71 E C -0.840 175.716 176.600 -0.074 0.000 1.220 71 E CA 0.910 57.180 56.400 -0.217 0.000 0.692 71 E CB -1.040 28.426 29.700 -0.389 0.000 1.203 71 E HN 0.941 nan 8.360 nan 0.000 0.384 72 D N -0.061 120.317 120.400 -0.037 0.000 2.697 72 D HA -0.188 4.465 4.640 0.022 0.000 0.238 72 D C -0.637 175.629 176.300 -0.057 0.000 1.152 72 D CA 1.917 55.900 54.000 -0.028 0.000 0.666 72 D CB -0.511 40.266 40.800 -0.039 0.000 1.037 72 D HN 0.481 nan 8.370 nan 0.000 0.423 73 K N 0.077 120.449 120.400 -0.046 0.000 2.589 73 K HA 0.447 4.780 4.320 0.022 0.000 0.253 73 K C -0.779 175.792 176.600 -0.049 0.000 0.974 73 K CA -0.483 55.719 56.287 -0.141 0.000 0.835 73 K CB 1.601 33.870 32.500 -0.385 0.000 1.272 73 K HN 0.009 nan 8.250 nan 0.000 0.444 74 I N 4.840 125.377 120.570 -0.054 0.000 2.385 74 I HA 0.439 4.622 4.170 0.022 0.000 0.294 74 I C -0.356 175.783 176.117 0.036 0.000 0.988 74 I CA -0.786 60.485 61.300 -0.048 0.000 1.265 74 I CB 1.114 39.068 38.000 -0.078 0.000 1.388 74 I HN 0.423 nan 8.210 nan 0.000 0.480 75 I N 6.814 127.420 120.570 0.061 0.000 2.447 75 I HA 0.233 4.416 4.170 0.022 0.000 0.287 75 I C -0.799 175.343 176.117 0.041 0.000 1.023 75 I CA -0.748 60.607 61.300 0.091 0.000 1.083 75 I CB 2.092 40.167 38.000 0.126 0.000 1.245 75 I HN 0.326 nan 8.210 nan 0.000 0.434 76 L N 8.481 129.685 121.223 -0.031 0.000 2.278 76 L HA 0.394 4.748 4.340 0.022 0.000 0.287 76 L C -0.577 176.139 176.870 -0.257 0.000 1.072 76 L CA 0.055 54.740 54.840 -0.259 0.000 0.819 76 L CB 0.995 42.909 42.059 -0.241 0.000 1.176 76 L HN 0.338 nan 8.230 nan 0.000 0.435 77 V N 5.633 125.366 119.914 -0.301 0.000 2.326 77 V HA 0.282 4.415 4.120 0.022 0.000 0.281 77 V C -0.796 175.161 176.094 -0.228 0.000 1.015 77 V CA -0.547 61.640 62.300 -0.189 0.000 0.823 77 V CB 0.585 32.313 31.823 -0.159 0.000 1.009 77 V HN 0.691 nan 8.190 nan 0.000 0.436 78 W N 3.915 125.152 121.300 -0.106 0.000 2.365 78 W HA 0.672 5.346 4.660 0.024 0.000 0.316 78 W C -0.334 176.313 176.519 0.213 0.000 1.164 78 W CA -0.690 56.657 57.345 0.003 0.000 1.204 78 W CB 1.206 30.605 29.460 -0.101 0.000 1.213 78 W HN 0.273 nan 8.180 nan 0.000 0.539 79 V N 2.889 123.056 119.914 0.422 0.000 2.482 79 V HA 0.148 4.281 4.120 0.022 0.000 0.295 79 V C -0.051 175.977 176.094 -0.110 0.000 1.026 79 V CA -1.371 61.015 62.300 0.142 0.000 0.856 79 V CB 1.470 33.301 31.823 0.012 0.000 1.001 79 V HN 0.451 nan 8.190 nan 0.000 0.424 80 E N 2.852 122.590 120.200 -0.771 0.000 2.220 80 E HA 0.041 4.404 4.350 0.022 0.000 0.272 80 E C 1.247 177.572 176.600 -0.459 0.000 1.099 80 E CA 0.253 55.953 56.400 -1.167 0.000 0.907 80 E CB 1.415 30.174 29.700 -1.568 0.000 1.022 80 E HN 0.920 nan 8.360 nan 0.000 0.428 81 T N 1.287 115.684 114.554 -0.263 0.000 3.098 81 T HA -0.084 4.279 4.350 0.022 0.000 0.266 81 T C 1.205 175.862 174.700 -0.071 0.000 1.145 81 T CA 0.562 62.608 62.100 -0.090 0.000 1.092 81 T CB 0.171 69.070 68.868 0.052 0.000 0.908 81 T HN 0.265 nan 8.240 nan 0.000 0.526 82 N N 0.892 119.532 118.700 -0.099 0.000 2.414 82 N HA 0.008 4.762 4.740 0.022 0.000 0.177 82 N C 1.775 177.260 175.510 -0.042 0.000 1.062 82 N CA 1.120 54.140 53.050 -0.050 0.000 0.890 82 N CB 0.439 38.911 38.487 -0.026 0.000 1.070 82 N HN 0.616 nan 8.380 nan 0.000 0.454 83 S N -1.632 114.031 115.700 -0.061 0.000 2.524 83 S HA 0.286 4.769 4.470 0.022 0.000 0.222 83 S C 1.359 175.927 174.600 -0.052 0.000 1.040 83 S CA 0.789 58.980 58.200 -0.015 0.000 0.915 83 S CB 0.596 63.849 63.200 0.087 0.000 0.831 83 S HN 0.285 nan 8.310 nan 0.000 0.492 84 G N 1.184 109.916 108.800 -0.113 0.000 2.159 84 G HA2 -0.246 3.727 3.960 0.022 0.000 0.256 84 G HA3 -0.246 3.727 3.960 0.022 0.000 0.256 84 G C -0.051 174.780 174.900 -0.115 0.000 0.977 84 G CA 0.229 45.267 45.100 -0.104 0.000 0.652 84 G HN 0.738 nan 8.290 nan 0.000 0.531 85 L N 1.337 122.462 121.223 -0.164 0.000 2.525 85 L HA 0.562 4.915 4.340 0.022 0.000 0.278 85 L C 0.651 177.436 176.870 -0.141 0.000 1.218 85 L CA 0.320 55.060 54.840 -0.167 0.000 0.878 85 L CB 0.563 42.444 42.059 -0.297 0.000 1.127 85 L HN 0.434 nan 8.230 nan 0.000 0.492 86 I N 5.109 125.678 120.570 -0.002 0.000 2.498 86 I HA 0.369 4.552 4.170 0.022 0.000 0.290 86 I C -2.006 174.251 176.117 0.234 0.000 1.032 86 I CA -0.836 60.522 61.300 0.096 0.000 1.073 86 I CB 1.649 39.653 38.000 0.007 0.000 1.251 86 I HN 0.712 nan 8.210 nan 0.000 0.426 87 Y N 7.236 127.656 120.300 0.199 0.000 2.331 87 Y HA 0.805 5.369 4.550 0.023 0.000 0.334 87 Y C -1.110 174.944 175.900 0.257 0.000 0.960 87 Y CA -0.889 57.340 58.100 0.215 0.000 1.130 87 Y CB 1.479 40.050 38.460 0.184 0.000 1.164 87 Y HN 0.753 nan 8.280 nan 0.000 0.458 88 A N 5.117 127.775 122.820 -0.269 0.000 2.449 88 A HA 0.761 5.095 4.320 0.022 0.000 0.302 88 A C -1.458 175.925 177.584 -0.336 0.000 1.048 88 A CA -0.722 51.166 52.037 -0.249 0.000 0.708 88 A CB 1.713 20.645 19.000 -0.114 0.000 1.274 88 A HN 0.758 nan 8.150 nan 0.000 0.410 89 E N 0.381 120.447 120.200 -0.223 0.000 2.383 89 E HA 0.431 4.794 4.350 0.022 0.000 0.275 89 E C -0.672 175.940 176.600 0.019 0.000 0.918 89 E CA -0.762 55.573 56.400 -0.108 0.000 0.764 89 E CB 1.688 31.319 29.700 -0.115 0.000 1.252 89 E HN 0.638 nan 8.360 nan 0.000 0.449 90 R N 2.947 123.501 120.500 0.091 0.000 2.316 90 R HA 0.255 4.608 4.340 0.022 0.000 0.314 90 R C -0.992 175.369 176.300 0.102 0.000 1.069 90 R CA -0.123 56.064 56.100 0.145 0.000 0.959 90 R CB 0.391 30.830 30.300 0.233 0.000 0.987 90 R HN 0.292 nan 8.270 nan 0.000 0.446 91 V N 4.918 124.894 119.914 0.103 0.000 2.837 91 V HA 0.118 4.252 4.120 0.022 0.000 0.310 91 V C 0.834 176.972 176.094 0.073 0.000 1.059 91 V CA -0.478 61.893 62.300 0.118 0.000 1.004 91 V CB 1.908 33.856 31.823 0.208 0.000 1.045 91 V HN 0.758 nan 8.190 nan 0.000 0.465 92 K N 1.448 121.888 120.400 0.066 0.000 2.076 92 K HA 0.280 4.613 4.320 0.022 0.000 0.204 92 K C 0.598 177.202 176.600 0.006 0.000 1.051 92 K CA 1.043 57.348 56.287 0.030 0.000 0.949 92 K CB -0.136 32.382 32.500 0.030 0.000 0.726 92 K HN 0.889 nan 8.250 nan 0.000 0.443 93 G N -0.594 108.211 108.800 0.009 0.000 2.646 93 G HA2 0.241 4.214 3.960 0.022 0.000 0.291 93 G HA3 0.241 4.214 3.960 0.022 0.000 0.291 93 G C -1.205 173.627 174.900 -0.113 0.000 1.445 93 G CA -0.721 44.343 45.100 -0.060 0.000 0.814 93 G HN 0.035 nan 8.290 nan 0.000 0.495 94 E N 0.515 120.507 120.200 -0.347 0.000 2.301 94 E HA 0.074 4.437 4.350 0.022 0.000 0.195 94 E C 1.160 177.542 176.600 -0.364 0.000 1.171 94 E CA 0.070 56.019 56.400 -0.753 0.000 1.142 94 E CB -0.096 28.887 29.700 -1.195 0.000 1.218 94 E HN 0.530 nan 8.360 nan 0.000 0.448 95 T N -2.765 111.716 114.554 -0.123 0.000 2.900 95 T HA 0.141 4.505 4.350 0.022 0.000 0.307 95 T C 1.373 176.111 174.700 0.064 0.000 1.065 95 T CA -0.176 61.900 62.100 -0.041 0.000 1.105 95 T CB 1.700 70.566 68.868 -0.003 0.000 0.979 95 T HN 0.110 nan 8.240 nan 0.000 0.544 96 G N 0.076 108.912 108.800 0.061 0.000 2.511 96 G HA2 -0.074 3.899 3.960 0.022 0.000 0.217 96 G HA3 -0.074 3.899 3.960 0.022 0.000 0.217 96 G C 1.323 176.362 174.900 0.231 0.000 1.133 96 G CA 0.636 45.833 45.100 0.161 0.000 0.792 96 G HN 0.855 nan 8.290 nan 0.000 0.539 97 Q N 0.141 120.028 119.800 0.146 0.000 2.096 97 Q HA -0.030 4.323 4.340 0.022 0.000 0.197 97 Q C 2.279 178.363 176.000 0.140 0.000 0.964 97 Q CA 1.521 57.398 55.803 0.123 0.000 0.838 97 Q CB -0.126 28.656 28.738 0.073 0.000 0.906 97 Q HN 0.562 nan 8.270 nan 0.000 0.444 98 E N -0.153 120.140 120.200 0.155 0.000 2.031 98 E HA -0.226 4.137 4.350 0.022 0.000 0.193 98 E C 1.676 178.419 176.600 0.239 0.000 0.994 98 E CA 1.433 57.935 56.400 0.169 0.000 0.800 98 E CB -0.458 29.341 29.700 0.165 0.000 0.752 98 E HN 0.430 nan 8.360 nan 0.000 0.447 99 F N 1.435 121.494 119.950 0.182 0.000 2.065 99 F HA -0.211 4.330 4.527 0.022 0.000 0.298 99 F C 2.307 178.242 175.800 0.226 0.000 1.112 99 F CA 2.107 60.243 58.000 0.227 0.000 1.212 99 F CB -0.307 38.854 39.000 0.269 0.000 0.975 99 F HN -0.075 nan 8.300 nan 0.000 0.476 100 R N -0.267 120.315 120.500 0.138 0.000 2.103 100 R HA -0.187 4.167 4.340 0.022 0.000 0.242 100 R C 2.180 178.467 176.300 -0.021 0.000 1.142 100 R CA 1.830 57.937 56.100 0.012 0.000 0.960 100 R CB -0.779 29.587 30.300 0.111 0.000 0.858 100 R HN 0.297 nan 8.270 nan 0.000 0.439 101 V N 0.577 120.509 119.914 0.030 0.000 2.307 101 V HA -0.235 3.898 4.120 0.022 0.000 0.245 101 V C 2.352 178.471 176.094 0.041 0.000 1.045 101 V CA 1.545 63.866 62.300 0.035 0.000 1.024 101 V CB -0.424 31.430 31.823 0.053 0.000 0.651 101 V HN 0.319 nan 8.190 nan 0.000 0.449 102 Q N 0.184 120.020 119.800 0.060 0.000 2.152 102 Q HA -0.228 4.125 4.340 0.022 0.000 0.206 102 Q C 2.530 178.588 176.000 0.097 0.000 0.985 102 Q CA 2.426 58.298 55.803 0.116 0.000 0.863 102 Q CB -0.949 27.904 28.738 0.192 0.000 0.904 102 Q HN 0.816 nan 8.270 nan 0.000 0.422 103 T N -1.783 112.734 114.554 -0.062 0.000 2.951 103 T HA -0.080 4.284 4.350 0.022 0.000 0.268 103 T C 1.801 176.588 174.700 0.145 0.000 1.073 103 T CA 0.689 62.797 62.100 0.014 0.000 1.134 103 T CB 0.036 68.822 68.868 -0.136 0.000 0.884 103 T HN 0.002 nan 8.240 nan 0.000 0.479 104 M N 1.325 120.964 119.600 0.065 0.000 2.099 104 M HA 0.050 4.544 4.480 0.022 0.000 0.262 104 M C 2.315 178.638 176.300 0.039 0.000 1.067 104 M CA 1.662 56.994 55.300 0.054 0.000 1.124 104 M CB -0.838 31.774 32.600 0.020 0.000 1.353 104 M HN 0.396 nan 8.290 nan 0.000 0.410 105 K N -1.311 119.112 120.400 0.037 0.000 2.147 105 K HA -0.223 4.110 4.320 0.022 0.000 0.205 105 K C 1.822 178.373 176.600 -0.083 0.000 1.049 105 K CA 1.600 57.889 56.287 0.003 0.000 0.936 105 K CB -0.353 32.194 32.500 0.078 0.000 0.722 105 K HN 0.418 nan 8.250 nan 0.000 0.446 106 W N 0.742 121.864 121.300 -0.297 0.000 2.407 106 W HA -0.208 4.466 4.660 0.024 0.000 0.305 106 W C 1.925 178.150 176.519 -0.490 0.000 1.196 106 W CA 1.014 58.008 57.345 -0.585 0.000 1.311 106 W CB -0.631 28.139 29.460 -1.150 0.000 1.135 106 W HN 0.064 nan 8.180 nan 0.000 0.514 107 Y N 1.186 121.150 120.300 -0.560 0.000 2.315 107 Y HA -0.190 4.373 4.550 0.022 0.000 0.288 107 Y C 2.348 177.959 175.900 -0.482 0.000 1.154 107 Y CA 2.554 60.257 58.100 -0.661 0.000 1.229 107 Y CB -0.586 37.671 38.460 -0.338 0.000 0.980 107 Y HN 0.044 nan 8.280 nan 0.000 0.540 108 A N -0.721 121.953 122.820 -0.243 0.000 1.970 108 A HA -0.083 4.250 4.320 0.022 0.000 0.216 108 A C 2.059 179.376 177.584 -0.444 0.000 1.170 108 A CA 1.370 53.263 52.037 -0.241 0.000 0.645 108 A CB -0.376 18.534 19.000 -0.150 0.000 0.816 108 A HN 0.398 nan 8.150 nan 0.000 0.447 109 M N -0.945 118.243 119.600 -0.686 0.000 2.160 109 M HA 0.202 4.695 4.480 0.022 0.000 0.264 109 M C -0.001 175.616 176.300 -1.138 0.000 1.073 109 M CA 0.824 55.526 55.300 -0.998 0.000 1.142 109 M CB -1.130 30.601 32.600 -1.448 0.000 1.358 109 M HN 0.306 nan 8.290 nan 0.000 0.422 110 F N -0.546 119.045 119.950 -0.598 0.000 2.497 110 F HA 0.629 5.170 4.527 0.024 0.000 0.331 110 F C 0.381 175.819 175.800 -0.604 0.000 1.060 110 F CA -1.471 56.298 58.000 -0.385 0.000 0.989 110 F CB 0.681 39.467 39.000 -0.357 0.000 1.245 110 F HN -0.063 nan 8.300 nan 0.000 0.486 111 A N 2.137 124.818 122.820 -0.231 0.000 2.786 111 A HA 0.608 4.941 4.320 0.022 0.000 0.346 111 A C -2.754 174.564 177.584 -0.442 0.000 1.265 111 A CA -1.628 50.062 52.037 -0.579 0.000 0.858 111 A CB -0.699 18.069 19.000 -0.387 0.000 1.118 111 A HN 0.376 nan 8.150 nan 0.000 0.482 112 P HA 0.265 nan 4.420 nan 0.000 0.272 112 P C 0.789 178.068 177.300 -0.034 0.000 1.223 112 P CA -0.175 62.777 63.100 -0.247 0.000 0.784 112 P CB 1.166 32.402 31.700 -0.773 0.000 0.923 113 K N -0.493 120.008 120.400 0.169 0.000 2.287 113 K HA 0.219 4.553 4.320 0.022 0.000 0.199 113 K C 0.981 177.746 176.600 0.275 0.000 1.061 113 K CA 0.753 57.152 56.287 0.186 0.000 0.976 113 K CB 0.004 32.595 32.500 0.153 0.000 0.898 113 K HN 0.809 nan 8.250 nan 0.000 0.492 114 S N -0.449 115.481 115.700 0.383 0.000 2.607 114 S HA 0.782 5.265 4.470 0.022 0.000 0.273 114 S C -1.519 173.335 174.600 0.423 0.000 1.148 114 S CA -0.923 57.545 58.200 0.446 0.000 0.833 114 S CB 1.826 65.352 63.200 0.544 0.000 1.130 114 S HN 0.096 nan 8.310 nan 0.000 0.470 115 L N 0.698 122.104 121.223 0.306 0.000 2.455 115 L HA 0.579 4.932 4.340 0.022 0.000 0.264 115 L C -1.311 175.590 176.870 0.051 0.000 0.968 115 L CA -0.172 54.699 54.840 0.053 0.000 0.827 115 L CB 2.190 44.209 42.059 -0.067 0.000 1.317 115 L HN 0.928 nan 8.230 nan 0.000 0.407 116 Q N 1.799 121.547 119.800 -0.087 0.000 2.306 116 Q HA 0.885 5.238 4.340 0.022 0.000 0.265 116 Q C -1.208 174.727 176.000 -0.109 0.000 1.022 116 Q CA -0.626 55.200 55.803 0.038 0.000 0.853 116 Q CB 2.261 31.049 28.738 0.083 0.000 1.327 116 Q HN 0.770 nan 8.270 nan 0.000 0.449 117 S N 0.268 115.963 115.700 -0.009 0.000 2.597 117 S HA 0.221 4.704 4.470 0.022 0.000 0.274 117 S C -1.255 173.388 174.600 0.072 0.000 1.132 117 S CA -1.119 57.007 58.200 -0.124 0.000 0.835 117 S CB 0.972 63.836 63.200 -0.560 0.000 1.092 117 S HN 0.673 nan 8.310 nan 0.000 0.457 118 D N 1.156 121.638 120.400 0.136 0.000 2.369 118 D HA 0.090 4.743 4.640 0.022 0.000 0.241 118 D C 0.176 176.608 176.300 0.220 0.000 1.271 118 D CA -0.406 53.696 54.000 0.169 0.000 0.942 118 D CB 0.033 40.921 40.800 0.147 0.000 1.129 118 D HN 0.517 nan 8.370 nan 0.000 0.476 119 N N -0.635 118.139 118.700 0.124 0.000 2.471 119 N HA 0.090 4.843 4.740 0.022 0.000 0.205 119 N C 0.752 176.287 175.510 0.042 0.000 1.251 119 N CA 0.122 53.222 53.050 0.084 0.000 0.843 119 N CB -0.459 38.053 38.487 0.042 0.000 1.044 119 N HN 0.535 nan 8.380 nan 0.000 0.461 120 G N 1.649 110.478 108.800 0.049 0.000 2.670 120 G HA2 -0.021 3.952 3.960 0.022 0.000 0.233 120 G HA3 -0.021 3.952 3.960 0.022 0.000 0.233 120 G C -1.242 173.519 174.900 -0.233 0.000 1.251 120 G CA -0.709 44.284 45.100 -0.178 0.000 0.849 120 G HN 0.114 nan 8.290 nan 0.000 0.588 121 P HA -0.110 nan 4.420 nan 0.000 0.214 121 P C 2.225 179.397 177.300 -0.214 0.000 1.162 121 P CA 2.171 65.156 63.100 -0.192 0.000 0.879 121 P CB 0.040 31.632 31.700 -0.180 0.000 0.786 122 A N -1.085 121.512 122.820 -0.371 0.000 1.940 122 A HA -0.208 4.125 4.320 0.022 0.000 0.219 122 A C 1.892 179.350 177.584 -0.209 0.000 1.176 122 A CA 1.728 53.588 52.037 -0.295 0.000 0.631 122 A CB -1.750 17.025 19.000 -0.375 0.000 0.814 122 A HN 0.079 nan 8.150 nan 0.000 0.446 123 F N -0.819 118.977 119.950 -0.256 0.000 2.293 123 F HA 0.028 4.567 4.527 0.019 0.000 0.297 123 F C 2.249 178.016 175.800 -0.055 0.000 1.089 123 F CA 0.482 58.377 58.000 -0.175 0.000 1.377 123 F CB -0.894 38.024 39.000 -0.136 0.000 1.051 123 F HN 0.027 nan 8.300 nan 0.000 0.511 124 V N -0.283 119.683 119.914 0.086 0.000 3.052 124 V HA 0.203 4.336 4.120 0.022 0.000 0.254 124 V C 1.496 177.609 176.094 0.032 0.000 1.100 124 V CA 0.235 62.550 62.300 0.025 0.000 1.112 124 V CB -1.239 30.588 31.823 0.007 0.000 0.738 124 V HN 0.219 nan 8.190 nan 0.000 0.469 125 A N 0.469 123.314 122.820 0.041 0.000 2.632 125 A HA -0.185 4.148 4.320 0.022 0.000 0.229 125 A C 1.575 179.200 177.584 0.068 0.000 1.047 125 A CA 0.895 52.962 52.037 0.051 0.000 0.754 125 A CB -0.089 18.953 19.000 0.068 0.000 0.969 125 A HN 0.557 nan 8.150 nan 0.000 0.509 126 E N 1.134 121.366 120.200 0.053 0.000 2.072 126 E HA -0.129 4.234 4.350 0.022 0.000 0.191 126 E C 2.009 178.652 176.600 0.071 0.000 0.985 126 E CA 1.374 57.807 56.400 0.054 0.000 0.801 126 E CB -0.029 29.694 29.700 0.039 0.000 0.750 126 E HN 0.830 nan 8.360 nan 0.000 0.452 127 S N 0.002 115.746 115.700 0.073 0.000 2.368 127 S HA -0.143 4.341 4.470 0.022 0.000 0.225 127 S C 2.055 176.725 174.600 0.117 0.000 1.030 127 S CA 1.539 59.785 58.200 0.077 0.000 0.999 127 S CB -0.441 62.798 63.200 0.066 0.000 0.844 127 S HN 0.291 nan 8.310 nan 0.000 0.459 128 T N 2.035 116.690 114.554 0.169 0.000 2.746 128 T HA -0.137 4.227 4.350 0.022 0.000 0.267 128 T C 1.922 176.775 174.700 0.255 0.000 1.039 128 T CA 1.286 63.548 62.100 0.270 0.000 1.142 128 T CB -0.315 68.787 68.868 0.389 0.000 0.866 128 T HN 0.415 nan 8.240 nan 0.000 0.444 129 Q N 0.061 119.970 119.800 0.183 0.000 2.170 129 Q HA -0.029 4.324 4.340 0.022 0.000 0.203 129 Q C 2.170 178.259 176.000 0.149 0.000 0.976 129 Q CA 1.016 56.908 55.803 0.147 0.000 0.858 129 Q CB -0.187 28.599 28.738 0.081 0.000 0.907 129 Q HN 0.502 nan 8.270 nan 0.000 0.433 130 L N -0.152 121.147 121.223 0.128 0.000 2.179 130 L HA -0.139 4.214 4.340 0.022 0.000 0.208 130 L C 2.269 179.222 176.870 0.139 0.000 1.096 130 L CA 0.176 55.086 54.840 0.116 0.000 0.779 130 L CB -0.290 41.816 42.059 0.080 0.000 0.922 130 L HN 0.301 nan 8.230 nan 0.000 0.443 131 L N -0.339 120.965 121.223 0.134 0.000 2.093 131 L HA -0.170 4.183 4.340 0.022 0.000 0.208 131 L C 2.433 179.419 176.870 0.193 0.000 1.085 131 L CA 1.734 56.650 54.840 0.126 0.000 0.755 131 L CB -0.353 41.766 42.059 0.101 0.000 0.904 131 L HN 0.157 nan 8.230 nan 0.000 0.435 132 M N -1.091 118.649 119.600 0.234 0.000 2.175 132 M HA -0.142 4.352 4.480 0.022 0.000 0.264 132 M C 2.311 178.739 176.300 0.212 0.000 1.063 132 M CA 1.177 56.638 55.300 0.268 0.000 1.119 132 M CB -1.133 31.687 32.600 0.366 0.000 1.377 132 M HN 0.138 nan 8.290 nan 0.000 0.415 133 K N -0.434 120.078 120.400 0.187 0.000 2.025 133 K HA -0.159 4.175 4.320 0.022 0.000 0.207 133 K C 1.941 178.621 176.600 0.133 0.000 1.049 133 K CA 1.230 57.605 56.287 0.147 0.000 0.933 133 K CB -1.270 31.307 32.500 0.128 0.000 0.714 133 K HN 0.516 nan 8.250 nan 0.000 0.438 134 Y N 1.046 121.358 120.300 0.020 0.000 2.193 134 Y HA -0.134 4.429 4.550 0.022 0.000 0.285 134 Y C 1.704 177.558 175.900 -0.076 0.000 1.166 134 Y CA 1.686 59.773 58.100 -0.021 0.000 1.181 134 Y CB -0.134 38.312 38.460 -0.024 0.000 0.976 134 Y HN 0.027 nan 8.280 nan 0.000 0.520 135 L N -0.605 120.635 121.223 0.028 0.000 2.558 135 L HA 0.219 4.572 4.340 0.022 0.000 0.225 135 L C 1.385 178.187 176.870 -0.114 0.000 1.128 135 L CA 0.530 55.231 54.840 -0.231 0.000 0.868 135 L CB -0.459 41.370 42.059 -0.383 0.000 1.006 135 L HN 0.413 nan 8.230 nan 0.000 0.454 136 G N 1.588 110.397 108.800 0.014 0.000 2.291 136 G HA2 -0.239 3.735 3.960 0.022 0.000 0.271 136 G HA3 -0.239 3.735 3.960 0.022 0.000 0.271 136 G C -0.151 174.844 174.900 0.159 0.000 1.099 136 G CA -0.243 44.901 45.100 0.073 0.000 0.919 136 G HN 0.266 nan 8.290 nan 0.000 0.496 137 I N -0.284 120.407 120.570 0.201 0.000 2.465 137 I HA 0.305 4.488 4.170 0.022 0.000 0.291 137 I C 0.262 176.541 176.117 0.270 0.000 1.014 137 I CA -0.768 60.694 61.300 0.270 0.000 1.093 137 I CB 1.899 40.114 38.000 0.359 0.000 1.267 137 I HN 0.071 nan 8.210 nan 0.000 0.431 138 E N 5.090 125.450 120.200 0.267 0.000 1.932 138 E HA 0.084 4.447 4.350 0.022 0.000 0.275 138 E C -0.481 176.321 176.600 0.335 0.000 1.159 138 E CA -0.052 56.504 56.400 0.259 0.000 0.905 138 E CB 0.265 30.094 29.700 0.215 0.000 1.059 138 E HN 0.442 nan 8.360 nan 0.000 0.400 139 H N 2.865 122.060 119.070 0.207 0.000 2.690 139 H HA 0.145 4.714 4.556 0.022 0.000 0.289 139 H C -0.287 175.133 175.328 0.153 0.000 1.089 139 H CA -0.786 55.378 56.048 0.194 0.000 1.299 139 H CB 0.581 30.462 29.762 0.200 0.000 1.405 139 H HN 0.353 nan 8.280 nan 0.000 0.463 140 T N 2.486 117.282 114.554 0.402 0.000 2.882 140 T HA 0.338 4.702 4.350 0.022 0.000 0.287 140 T C 0.052 174.872 174.700 0.200 0.000 0.992 140 T CA -0.892 61.343 62.100 0.224 0.000 1.076 140 T CB 1.637 70.622 68.868 0.195 0.000 0.961 140 T HN 0.505 nan 8.240 nan 0.000 0.490 141 T N 0.505 115.101 114.554 0.069 0.000 2.829 141 T HA 0.714 5.077 4.350 0.022 0.000 0.280 141 T C 0.447 175.193 174.700 0.077 0.000 0.999 141 T CA -0.326 61.808 62.100 0.057 0.000 0.983 141 T CB 1.127 69.984 68.868 -0.019 0.000 0.968 141 T HN 1.640 nan 8.240 nan 0.000 0.446 142 G N 2.585 111.440 108.800 0.091 0.000 3.081 142 G HA2 -0.131 3.842 3.960 0.022 0.000 0.603 142 G HA3 -0.131 3.842 3.960 0.022 0.000 0.603 142 G C -0.367 174.593 174.900 0.100 0.000 1.106 142 G CA -1.160 43.992 45.100 0.086 0.000 1.001 142 G HN 0.934 nan 8.290 nan 0.000 0.445 143 I N 3.749 124.377 120.570 0.097 0.000 2.664 143 I HA 0.093 4.276 4.170 0.022 0.000 0.284 143 I C -1.101 175.086 176.117 0.118 0.000 1.154 143 I CA -1.104 60.255 61.300 0.100 0.000 1.402 143 I CB 0.315 38.362 38.000 0.077 0.000 1.395 143 I HN 0.239 nan 8.210 nan 0.000 0.545 144 P HA -0.107 nan 4.420 nan 0.000 0.269 144 P C -0.842 176.559 177.300 0.168 0.000 1.209 144 P CA -0.320 62.866 63.100 0.143 0.000 0.776 144 P CB 0.349 32.117 31.700 0.113 0.000 0.876 145 W N 4.019 125.340 121.300 0.035 0.000 2.485 145 W HA 0.245 4.915 4.660 0.017 0.000 0.315 145 W C -0.469 176.067 176.519 0.028 0.000 1.304 145 W CA 0.101 57.464 57.345 0.029 0.000 1.345 145 W CB -0.048 29.425 29.460 0.023 0.000 1.368 145 W HN 0.199 nan 8.180 nan 0.000 0.497 146 N N 7.258 125.584 118.700 -0.624 0.000 2.371 146 N HA 0.361 5.114 4.740 0.022 0.000 0.291 146 N C -2.238 172.790 175.510 -0.804 0.000 1.053 146 N CA -2.268 50.317 53.050 -0.774 0.000 0.870 146 N CB 2.492 40.788 38.487 -0.318 0.000 1.503 146 N HN 0.101 nan 8.380 nan 0.000 0.485 147 P HA 0.011 nan 4.420 nan 0.000 0.230 147 P C 0.395 177.542 177.300 -0.255 0.000 1.158 147 P CA 1.138 63.945 63.100 -0.488 0.000 0.769 147 P CB 0.461 31.952 31.700 -0.348 0.000 0.807 148 Q N -1.083 118.574 119.800 -0.239 0.000 2.442 148 Q HA 0.039 4.393 4.340 0.022 0.000 0.228 148 Q C 2.142 178.079 176.000 -0.105 0.000 0.902 148 Q CA 1.039 56.761 55.803 -0.135 0.000 0.933 148 Q CB -0.630 28.040 28.738 -0.113 0.000 1.071 148 Q HN 0.250 nan 8.270 nan 0.000 0.562 149 S N 1.785 117.414 115.700 -0.118 0.000 2.343 149 S HA -0.184 4.300 4.470 0.022 0.000 0.219 149 S C 2.010 176.578 174.600 -0.053 0.000 1.033 149 S CA 0.949 59.112 58.200 -0.061 0.000 1.014 149 S CB -0.306 62.876 63.200 -0.030 0.000 0.915 149 S HN 0.171 nan 8.310 nan 0.000 0.435 150 Q N 0.862 120.610 119.800 -0.087 0.000 2.368 150 Q HA 0.079 4.433 4.340 0.022 0.000 0.210 150 Q C 2.171 178.156 176.000 -0.025 0.000 0.982 150 Q CA 1.256 57.031 55.803 -0.047 0.000 0.884 150 Q CB -0.492 28.212 28.738 -0.057 0.000 0.933 150 Q HN 0.817 nan 8.270 nan 0.000 0.460 151 A N -0.586 122.209 122.820 -0.042 0.000 2.140 151 A HA 0.033 4.366 4.320 0.022 0.000 0.209 151 A C 1.839 179.419 177.584 -0.008 0.000 1.181 151 A CA 0.044 52.067 52.037 -0.023 0.000 0.824 151 A CB 0.050 19.025 19.000 -0.041 0.000 0.879 151 A HN 0.276 nan 8.150 nan 0.000 0.480 152 L N -0.294 120.922 121.223 -0.013 0.000 2.127 152 L HA 0.053 4.406 4.340 0.022 0.000 0.203 152 L C 2.221 179.105 176.870 0.023 0.000 1.080 152 L CA 1.632 56.468 54.840 -0.006 0.000 0.768 152 L CB -0.441 41.604 42.059 -0.022 0.000 0.924 152 L HN 0.099 nan 8.230 nan 0.000 0.444 153 V N -0.149 119.792 119.914 0.045 0.000 2.295 153 V HA -0.265 3.868 4.120 0.022 0.000 0.246 153 V C 2.645 178.861 176.094 0.203 0.000 1.049 153 V CA 1.880 64.256 62.300 0.127 0.000 1.024 153 V CB -0.577 31.320 31.823 0.123 0.000 0.648 153 V HN 0.465 nan 8.190 nan 0.000 0.447 154 E N 0.678 120.944 120.200 0.110 0.000 2.038 154 E HA -0.222 4.141 4.350 0.022 0.000 0.195 154 E C 2.415 179.080 176.600 0.109 0.000 1.000 154 E CA 2.269 58.728 56.400 0.098 0.000 0.803 154 E CB -0.394 29.335 29.700 0.047 0.000 0.750 154 E HN 0.506 nan 8.360 nan 0.000 0.448 155 R N -0.138 120.404 120.500 0.070 0.000 2.096 155 R HA -0.097 4.256 4.340 0.022 0.000 0.235 155 R C 2.551 178.881 176.300 0.050 0.000 1.127 155 R CA 2.029 58.159 56.100 0.051 0.000 0.968 155 R CB -1.827 28.489 30.300 0.026 0.000 0.861 155 R HN 0.293 nan 8.270 nan 0.000 0.440 156 T N -0.066 114.516 114.554 0.046 0.000 2.708 156 T HA -0.130 4.234 4.350 0.022 0.000 0.266 156 T C 1.824 176.499 174.700 -0.042 0.000 1.037 156 T CA 1.728 63.818 62.100 -0.016 0.000 1.146 156 T CB -0.387 68.446 68.868 -0.059 0.000 0.865 156 T HN 0.788 nan 8.240 nan 0.000 0.435 157 H N 1.098 120.181 119.070 0.023 0.000 2.421 157 H HA -0.015 4.552 4.556 0.017 0.000 0.298 157 H C 2.581 177.939 175.328 0.051 0.000 1.087 157 H CA 1.363 57.434 56.048 0.038 0.000 1.330 157 H CB -0.068 29.720 29.762 0.044 0.000 1.388 157 H HN 0.445 nan 8.280 nan 0.000 0.526 158 Q N -0.577 119.312 119.800 0.150 0.000 2.049 158 Q HA -0.092 4.262 4.340 0.022 0.000 0.198 158 Q C 2.138 178.183 176.000 0.074 0.000 0.971 158 Q CA 1.747 57.615 55.803 0.108 0.000 0.833 158 Q CB 0.077 28.864 28.738 0.082 0.000 0.896 158 Q HN 0.427 nan 8.270 nan 0.000 0.434 159 T N 1.726 116.307 114.554 0.046 0.000 2.788 159 T HA -0.151 4.212 4.350 0.022 0.000 0.268 159 T C 1.746 176.450 174.700 0.008 0.000 1.044 159 T CA 0.900 63.014 62.100 0.022 0.000 1.139 159 T CB -0.248 68.623 68.868 0.005 0.000 0.867 159 T HN 0.074 nan 8.240 nan 0.000 0.454 160 L N 1.225 122.443 121.223 -0.009 0.000 1.970 160 L HA -0.053 4.300 4.340 0.022 0.000 0.212 160 L C 2.295 179.156 176.870 -0.014 0.000 1.071 160 L CA 1.841 56.659 54.840 -0.036 0.000 0.751 160 L CB -0.571 41.444 42.059 -0.074 0.000 0.889 160 L HN 0.092 nan 8.230 nan 0.000 0.432 161 K N -0.765 119.671 120.400 0.061 0.000 2.009 161 K HA -0.237 4.097 4.320 0.022 0.000 0.210 161 K C 2.068 178.737 176.600 0.116 0.000 1.049 161 K CA 1.701 58.069 56.287 0.136 0.000 0.929 161 K CB -0.395 32.257 32.500 0.253 0.000 0.714 161 K HN 0.325 nan 8.250 nan 0.000 0.440 162 N N 0.382 119.138 118.700 0.092 0.000 2.069 162 N HA -0.158 4.596 4.740 0.022 0.000 0.191 162 N C 1.703 177.242 175.510 0.048 0.000 1.031 162 N CA 2.219 55.316 53.050 0.078 0.000 0.852 162 N CB -0.360 38.163 38.487 0.060 0.000 1.018 162 N HN 0.312 nan 8.380 nan 0.000 0.423 163 T N -1.663 112.900 114.554 0.016 0.000 3.055 163 T HA 0.048 4.412 4.350 0.022 0.000 0.265 163 T C 2.129 176.811 174.700 -0.031 0.000 1.111 163 T CA 0.323 62.422 62.100 -0.002 0.000 1.118 163 T CB -0.341 68.521 68.868 -0.010 0.000 0.909 163 T HN 0.141 nan 8.240 nan 0.000 0.501 164 L N 0.489 121.666 121.223 -0.078 0.000 1.994 164 L HA -0.075 4.279 4.340 0.022 0.000 0.208 164 L C 2.995 179.833 176.870 -0.055 0.000 1.071 164 L CA 2.058 56.794 54.840 -0.172 0.000 0.745 164 L CB -0.554 41.266 42.059 -0.399 0.000 0.892 164 L HN 0.340 nan 8.230 nan 0.000 0.431 165 E N 0.347 120.580 120.200 0.055 0.000 2.130 165 E HA -0.255 4.108 4.350 0.022 0.000 0.196 165 E C 2.074 178.730 176.600 0.093 0.000 0.998 165 E CA 1.531 58.016 56.400 0.141 0.000 0.806 165 E CB 0.117 29.916 29.700 0.165 0.000 0.738 165 E HN 0.320 nan 8.360 nan 0.000 0.459 166 K N -0.631 119.806 120.400 0.063 0.000 2.167 166 K HA -0.005 4.329 4.320 0.022 0.000 0.203 166 K C 1.977 178.618 176.600 0.068 0.000 1.052 166 K CA 0.863 57.184 56.287 0.056 0.000 0.956 166 K CB 0.127 32.653 32.500 0.043 0.000 0.735 166 K HN 0.210 nan 8.250 nan 0.000 0.451 167 L N 0.875 122.144 121.223 0.077 0.000 2.316 167 L HA 0.092 4.445 4.340 0.022 0.000 0.207 167 L C 2.407 179.414 176.870 0.228 0.000 1.070 167 L CA 0.281 55.219 54.840 0.164 0.000 0.820 167 L CB -0.336 41.814 42.059 0.151 0.000 0.992 167 L HN 0.180 nan 8.230 nan 0.000 0.466 168 I N -1.062 119.580 120.570 0.121 0.000 2.423 168 I HA -0.134 4.049 4.170 0.022 0.000 0.254 168 I C -0.691 175.524 176.117 0.163 0.000 1.151 168 I CA 0.946 62.332 61.300 0.143 0.000 1.421 168 I CB -1.693 36.373 38.000 0.110 0.000 1.079 168 I HN 0.143 nan 8.210 nan 0.000 0.431 169 P HA -0.046 nan 4.420 nan 0.000 0.222 169 P C 1.610 178.912 177.300 0.003 0.000 1.147 169 P CA 1.508 64.648 63.100 0.066 0.000 0.790 169 P CB -0.020 31.710 31.700 0.050 0.000 0.780 170 M N -3.054 116.518 119.600 -0.047 0.000 2.495 170 M HA 0.149 4.642 4.480 0.022 0.000 0.237 170 M C -0.260 175.700 176.300 -0.566 0.000 1.131 170 M CA 0.535 55.646 55.300 -0.315 0.000 1.032 170 M CB 0.067 32.386 32.600 -0.469 0.000 1.513 170 M HN -0.202 nan 8.290 nan 0.000 0.488 171 F N -0.716 119.233 119.950 -0.002 0.000 2.529 171 F HA 0.314 4.853 4.527 0.021 0.000 0.320 171 F C 0.914 176.724 175.800 0.017 0.000 1.118 171 F CA -1.106 56.892 58.000 -0.005 0.000 0.915 171 F CB 0.972 39.952 39.000 -0.034 0.000 1.161 171 F HN -0.123 nan 8.300 nan 0.000 0.445 172 N N 1.659 120.466 118.700 0.180 0.000 2.039 172 N HA -0.043 4.710 4.740 0.022 0.000 0.193 172 N C 0.464 176.065 175.510 0.150 0.000 1.044 172 N CA 1.073 54.201 53.050 0.129 0.000 0.847 172 N CB 0.103 38.647 38.487 0.095 0.000 1.030 172 N HN 0.665 nan 8.380 nan 0.000 0.422 173 A N -0.691 122.224 122.820 0.158 0.000 2.327 173 A HA 0.226 4.559 4.320 0.022 0.000 0.283 173 A C 0.509 178.181 177.584 0.146 0.000 1.127 173 A CA -0.519 51.603 52.037 0.141 0.000 0.810 173 A CB 0.048 19.109 19.000 0.101 0.000 1.066 173 A HN 0.481 nan 8.150 nan 0.000 0.492 174 F N 1.494 121.467 119.950 0.038 0.000 2.102 174 F HA -0.137 4.402 4.527 0.019 0.000 0.298 174 F C 1.870 177.643 175.800 -0.045 0.000 1.105 174 F CA 2.459 60.464 58.000 0.007 0.000 1.239 174 F CB -0.045 38.967 39.000 0.021 0.000 0.991 174 F HN 0.740 nan 8.300 nan 0.000 0.474 175 E N 0.315 120.575 120.200 0.099 0.000 2.130 175 E HA -0.220 4.143 4.350 0.022 0.000 0.196 175 E C 2.382 178.869 176.600 -0.187 0.000 0.998 175 E CA 1.835 58.224 56.400 -0.020 0.000 0.806 175 E CB -0.588 29.148 29.700 0.061 0.000 0.738 175 E HN 0.533 nan 8.360 nan 0.000 0.459 176 S N -0.381 115.207 115.700 -0.187 0.000 2.470 176 S HA 0.145 4.628 4.470 0.022 0.000 0.225 176 S C 2.088 176.258 174.600 -0.717 0.000 1.006 176 S CA 0.469 58.475 58.200 -0.324 0.000 0.934 176 S CB 0.090 63.195 63.200 -0.158 0.000 0.778 176 S HN 0.276 nan 8.310 nan 0.000 0.517 177 A N 1.759 124.196 122.820 -0.638 0.000 1.929 177 A HA 0.200 4.534 4.320 0.022 0.000 0.216 177 A C 2.119 179.321 177.584 -0.637 0.000 1.176 177 A CA 1.140 52.746 52.037 -0.719 0.000 0.628 177 A CB -0.688 18.094 19.000 -0.365 0.000 0.816 177 A HN 0.467 nan 8.150 nan 0.000 0.444 178 L N -0.160 120.659 121.223 -0.674 0.000 2.056 178 L HA 0.002 4.356 4.340 0.022 0.000 0.207 178 L C 2.636 179.305 176.870 -0.335 0.000 1.078 178 L CA 2.057 56.583 54.840 -0.524 0.000 0.749 178 L CB -0.857 40.893 42.059 -0.514 0.000 0.901 178 L HN 0.327 nan 8.230 nan 0.000 0.433 179 A N -0.420 122.211 122.820 -0.314 0.000 1.883 179 A HA -0.113 4.221 4.320 0.022 0.000 0.217 179 A C 2.363 179.807 177.584 -0.235 0.000 1.186 179 A CA 1.690 53.597 52.037 -0.216 0.000 0.624 179 A CB -1.652 17.236 19.000 -0.187 0.000 0.822 179 A HN 0.526 nan 8.150 nan 0.000 0.444 180 G N -0.700 107.863 108.800 -0.395 0.000 2.446 180 G HA2 -0.283 3.690 3.960 0.022 0.000 0.217 180 G HA3 -0.283 3.690 3.960 0.022 0.000 0.217 180 G C 1.811 176.603 174.900 -0.180 0.000 1.168 180 G CA 2.269 47.170 45.100 -0.331 0.000 0.771 180 G HN 0.760 nan 8.290 nan 0.000 0.551 181 T N -0.239 114.193 114.554 -0.204 0.000 2.867 181 T HA 0.046 4.409 4.350 0.022 0.000 0.268 181 T C 2.420 177.069 174.700 -0.085 0.000 1.057 181 T CA 1.034 63.058 62.100 -0.126 0.000 1.136 181 T CB -0.258 68.521 68.868 -0.148 0.000 0.874 181 T HN 0.194 nan 8.240 nan 0.000 0.466 182 L N -0.024 121.146 121.223 -0.087 0.000 2.131 182 L HA 0.025 4.379 4.340 0.022 0.000 0.210 182 L C 2.725 179.587 176.870 -0.012 0.000 1.092 182 L CA 1.289 56.112 54.840 -0.029 0.000 0.759 182 L CB -0.527 41.535 42.059 0.005 0.000 0.903 182 L HN 0.337 nan 8.230 nan 0.000 0.435 183 I N -0.204 120.348 120.570 -0.031 0.000 2.202 183 I HA -0.283 3.900 4.170 0.022 0.000 0.242 183 I C 2.785 178.900 176.117 -0.004 0.000 1.091 183 I CA 1.958 63.251 61.300 -0.012 0.000 1.368 183 I CB -0.464 37.526 38.000 -0.017 0.000 1.058 183 I HN 0.393 nan 8.210 nan 0.000 0.410 184 T N -0.456 114.092 114.554 -0.011 0.000 2.904 184 T HA -0.024 4.339 4.350 0.022 0.000 0.267 184 T C 1.766 176.464 174.700 -0.003 0.000 1.059 184 T CA 0.842 62.941 62.100 -0.001 0.000 1.137 184 T CB -0.344 68.526 68.868 0.003 0.000 0.879 184 T HN 0.270 nan 8.240 nan 0.000 0.467 185 L N 0.237 121.453 121.223 -0.010 0.000 2.375 185 L HA 0.266 4.619 4.340 0.022 0.000 0.215 185 L C 2.326 179.194 176.870 -0.003 0.000 1.108 185 L CA 0.495 55.329 54.840 -0.010 0.000 0.830 185 L CB -0.274 41.773 42.059 -0.020 0.000 0.959 185 L HN 0.229 nan 8.230 nan 0.000 0.457 186 N N -0.588 118.115 118.700 0.006 0.000 2.482 186 N HA 0.172 4.926 4.740 0.022 0.000 0.179 186 N C 1.680 177.205 175.510 0.024 0.000 1.039 186 N CA 0.793 53.853 53.050 0.017 0.000 0.884 186 N CB 0.785 39.292 38.487 0.033 0.000 1.113 186 N HN 0.203 nan 8.380 nan 0.000 0.440 187 I N -0.303 120.280 120.570 0.021 0.000 3.443 187 I HA 0.088 4.271 4.170 0.022 0.000 0.277 187 I C 1.429 177.556 176.117 0.017 0.000 1.169 187 I CA 0.183 61.497 61.300 0.024 0.000 1.419 187 I CB 0.264 38.278 38.000 0.024 0.000 1.331 187 I HN -0.203 nan 8.210 nan 0.000 0.458 188 K N 1.431 121.839 120.400 0.013 0.000 2.228 188 K HA 0.033 4.367 4.320 0.022 0.000 0.202 188 K C 1.061 177.666 176.600 0.008 0.000 1.051 188 K CA 0.443 56.737 56.287 0.012 0.000 0.960 188 K CB -0.287 32.221 32.500 0.013 0.000 0.743 188 K HN 0.176 nan 8.250 nan 0.000 0.458 189 R N 2.013 122.517 120.500 0.006 0.000 2.210 189 R HA 0.089 4.443 4.340 0.022 0.000 0.338 189 R C -0.826 175.474 176.300 -0.000 0.000 1.062 189 R CA 0.085 56.186 56.100 0.002 0.000 0.902 189 R CB 0.296 30.596 30.300 -0.001 0.000 1.050 189 R HN -0.168 nan 8.270 nan 0.000 0.461 190 K N 2.868 123.267 120.400 -0.003 0.000 2.324 190 K HA 0.488 4.822 4.320 0.022 0.000 0.253 190 K C -0.461 176.132 176.600 -0.012 0.000 0.932 190 K CA -0.863 55.419 56.287 -0.007 0.000 0.799 190 K CB 2.353 34.849 32.500 -0.007 0.000 1.154 190 K HN 0.776 nan 8.250 nan 0.000 0.425 191 G N 0.097 108.887 108.800 -0.017 0.000 3.105 191 G HA2 0.630 4.603 3.960 0.022 0.000 0.277 191 G HA3 0.630 4.603 3.960 0.022 0.000 0.277 191 G C 0.265 175.148 174.900 -0.029 0.000 1.375 191 G CA -0.165 44.923 45.100 -0.021 0.000 0.962 191 G HN 0.716 nan 8.290 nan 0.000 0.541 192 G N -0.564 108.217 108.800 -0.031 0.000 2.646 192 G HA2 -0.288 3.685 3.960 0.022 0.000 0.324 192 G HA3 -0.288 3.685 3.960 0.022 0.000 0.324 192 G C 0.940 175.818 174.900 -0.037 0.000 1.195 192 G CA 0.921 45.998 45.100 -0.039 0.000 0.976 192 G HN 1.222 nan 8.290 nan 0.000 0.546 193 L N 2.154 123.350 121.223 -0.044 0.000 2.769 193 L HA 0.543 4.896 4.340 0.022 0.000 0.240 193 L C 1.431 178.280 176.870 -0.035 0.000 1.163 193 L CA 0.706 55.522 54.840 -0.040 0.000 0.962 193 L CB 0.450 42.481 42.059 -0.047 0.000 1.258 193 L HN 1.863 nan 8.230 nan 0.000 0.513 194 G N 0.887 109.667 108.800 -0.033 0.000 2.629 194 G HA2 -0.140 3.833 3.960 0.022 0.000 0.154 194 G HA3 -0.140 3.833 3.960 0.022 0.000 0.154 194 G C -0.070 174.812 174.900 -0.029 0.000 1.077 194 G CA -0.120 44.965 45.100 -0.026 0.000 0.831 194 G HN 0.200 nan 8.290 nan 0.000 0.495 195 T N -1.829 112.706 114.554 -0.033 0.000 2.881 195 T HA 0.800 5.163 4.350 0.022 0.000 0.290 195 T C 0.335 175.025 174.700 -0.016 0.000 1.000 195 T CA 0.291 62.372 62.100 -0.031 0.000 0.978 195 T CB 1.908 70.740 68.868 -0.060 0.000 0.997 195 T HN 1.463 nan 8.240 nan 0.000 0.443 196 S N 2.855 118.555 115.700 0.000 0.000 2.617 196 S HA 0.450 4.934 4.470 0.022 0.000 0.269 196 S C -1.844 172.769 174.600 0.022 0.000 1.292 196 S CA -1.317 56.890 58.200 0.011 0.000 1.010 196 S CB 0.761 63.973 63.200 0.020 0.000 0.944 196 S HN 0.491 nan 8.310 nan 0.000 0.536 197 P HA -0.129 nan 4.420 nan 0.000 0.218 197 P C 1.565 178.916 177.300 0.084 0.000 1.148 197 P CA 1.095 64.213 63.100 0.031 0.000 0.822 197 P CB -0.026 31.676 31.700 0.003 0.000 0.784 198 M N -0.764 118.888 119.600 0.087 0.000 2.229 198 M HA -0.148 4.345 4.480 0.022 0.000 0.264 198 M C 1.247 177.656 176.300 0.182 0.000 1.063 198 M CA 1.816 57.205 55.300 0.148 0.000 1.114 198 M CB -0.428 32.238 32.600 0.109 0.000 1.387 198 M HN -0.199 nan 8.290 nan 0.000 0.420 199 D N 0.902 121.370 120.400 0.114 0.000 2.092 199 D HA -0.183 4.470 4.640 0.022 0.000 0.193 199 D C 1.959 178.340 176.300 0.133 0.000 0.994 199 D CA 1.433 55.493 54.000 0.100 0.000 0.828 199 D CB -0.274 40.551 40.800 0.041 0.000 0.963 199 D HN 0.346 nan 8.370 nan 0.000 0.450 200 I N 0.440 121.075 120.570 0.109 0.000 2.179 200 I HA -0.215 3.968 4.170 0.022 0.000 0.242 200 I C 2.369 178.595 176.117 0.181 0.000 1.088 200 I CA 0.699 62.068 61.300 0.115 0.000 1.357 200 I CB -1.261 36.774 38.000 0.060 0.000 1.051 200 I HN -0.029 nan 8.210 nan 0.000 0.409 201 F N 1.709 121.690 119.950 0.053 0.000 2.069 201 F HA -0.216 4.324 4.527 0.022 0.000 0.298 201 F C 2.531 178.375 175.800 0.074 0.000 1.113 201 F CA 1.744 59.768 58.000 0.040 0.000 1.214 201 F CB -0.351 38.665 39.000 0.027 0.000 0.978 201 F HN -0.094 nan 8.300 nan 0.000 0.474 202 I N -0.692 119.961 120.570 0.139 0.000 2.226 202 I HA -0.298 3.885 4.170 0.022 0.000 0.245 202 I C 2.376 178.482 176.117 -0.018 0.000 1.100 202 I CA 1.495 62.816 61.300 0.036 0.000 1.374 202 I CB -0.559 37.527 38.000 0.143 0.000 1.057 202 I HN 0.269 nan 8.210 nan 0.000 0.413 203 F N 2.266 122.179 119.950 -0.062 0.000 2.069 203 F HA -0.311 4.229 4.527 0.022 0.000 0.298 203 F C 2.338 178.079 175.800 -0.098 0.000 1.113 203 F CA 1.917 59.880 58.000 -0.062 0.000 1.214 203 F CB -0.477 38.502 39.000 -0.035 0.000 0.978 203 F HN 0.087 nan 8.300 nan 0.000 0.474 204 N N 0.740 119.393 118.700 -0.078 0.000 2.149 204 N HA -0.178 4.576 4.740 0.022 0.000 0.188 204 N C 1.829 177.145 175.510 -0.323 0.000 1.019 204 N CA 1.182 54.102 53.050 -0.217 0.000 0.857 204 N CB -0.404 38.013 38.487 -0.117 0.000 0.997 204 N HN 0.262 nan 8.380 nan 0.000 0.426 205 K N 1.030 121.202 120.400 -0.381 0.000 2.097 205 K HA -0.122 4.211 4.320 0.022 0.000 0.205 205 K C 1.893 178.337 176.600 -0.260 0.000 1.050 205 K CA 0.837 56.914 56.287 -0.350 0.000 0.938 205 K CB -0.171 32.080 32.500 -0.416 0.000 0.718 205 K HN 0.277 nan 8.250 nan 0.000 0.442 206 E N 0.664 120.699 120.200 -0.274 0.000 2.076 206 E HA -0.122 4.242 4.350 0.022 0.000 0.190 206 E C 2.079 178.517 176.600 -0.270 0.000 0.979 206 E CA 1.181 57.441 56.400 -0.233 0.000 0.807 206 E CB -0.073 29.505 29.700 -0.203 0.000 0.761 206 E HN 0.026 nan 8.360 nan 0.000 0.454 207 Q N -0.087 119.465 119.800 -0.413 0.000 2.124 207 Q HA -0.167 4.186 4.340 0.022 0.000 0.202 207 Q C 2.307 178.179 176.000 -0.215 0.000 0.977 207 Q CA 1.825 57.415 55.803 -0.355 0.000 0.850 207 Q CB -0.456 27.983 28.738 -0.498 0.000 0.901 207 Q HN 0.573 nan 8.270 nan 0.000 0.429 208 Q N -0.443 119.236 119.800 -0.203 0.000 2.096 208 Q HA -0.166 4.188 4.340 0.022 0.000 0.204 208 Q C 2.397 178.322 176.000 -0.125 0.000 0.982 208 Q CA 1.606 57.321 55.803 -0.146 0.000 0.850 208 Q CB -0.178 28.477 28.738 -0.138 0.000 0.901 208 Q HN 0.347 nan 8.270 nan 0.000 0.422 209 R N 0.444 120.866 120.500 -0.130 0.000 2.081 209 R HA -0.133 4.221 4.340 0.022 0.000 0.235 209 R C 2.162 178.408 176.300 -0.091 0.000 1.131 209 R CA 1.251 57.290 56.100 -0.101 0.000 0.960 209 R CB -0.244 29.998 30.300 -0.097 0.000 0.856 209 R HN 0.278 nan 8.270 nan 0.000 0.436 210 I N 1.196 121.705 120.570 -0.102 0.000 2.208 210 I HA -0.256 3.928 4.170 0.022 0.000 0.245 210 I C 2.089 178.158 176.117 -0.080 0.000 1.097 210 I CA 1.794 63.044 61.300 -0.083 0.000 1.363 210 I CB -0.592 37.358 38.000 -0.084 0.000 1.051 210 I HN 0.347 nan 8.210 nan 0.000 0.413 211 Q N 1.293 121.033 119.800 -0.100 0.000 2.642 211 Q HA 0.524 4.877 4.340 0.022 0.000 0.319 211 Q C 0.294 176.242 176.000 -0.087 0.000 1.030 211 Q CA 0.680 56.419 55.803 -0.107 0.000 0.943 211 Q CB -0.830 27.816 28.738 -0.153 0.000 1.323 211 Q HN 0.661 nan 8.270 nan 0.000 0.419 212 Q N 0.000 119.757 119.800 -0.071 0.000 2.315 212 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 212 Q CA 0.000 55.769 55.803 -0.058 0.000 1.022 212 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 212 Q HN 0.000 nan 8.270 nan 0.000 0.481