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 1oxb_1_A DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIQVDDK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.813 174.600 0.355 0.000 1.055 2 S CA 0.000 58.384 58.200 0.307 0.000 1.107 2 S CB 0.000 63.449 63.200 0.415 0.000 0.593 3 T N 2.308 116.936 114.554 0.124 0.000 2.829 3 T HA 0.577 4.983 4.350 0.094 0.000 0.282 3 T C 0.431 174.789 174.700 -0.571 0.000 0.990 3 T CA -0.191 61.831 62.100 -0.131 0.000 1.028 3 T CB 0.770 69.569 68.868 -0.116 0.000 0.951 3 T HN 0.714 nan 8.240 nan 0.000 0.460 4 I N 4.497 124.320 120.570 -1.244 0.000 2.775 4 I HA 0.135 4.362 4.170 0.094 0.000 0.290 4 I C -2.079 173.629 176.117 -0.682 0.000 1.203 4 I CA -1.651 58.640 61.300 -1.681 0.000 1.433 4 I CB 0.892 38.007 38.000 -1.476 0.000 1.354 4 I HN 0.411 nan 8.210 nan 0.000 0.579 5 P HA 0.101 nan 4.420 nan 0.000 0.269 5 P C -0.106 177.091 177.300 -0.171 0.000 1.215 5 P CA -0.120 62.853 63.100 -0.210 0.000 0.780 5 P CB 0.883 32.516 31.700 -0.112 0.000 0.898 6 S N -0.050 115.582 115.700 -0.114 0.000 2.377 6 S HA -0.054 4.472 4.470 0.094 0.000 0.223 6 S C 0.292 174.862 174.600 -0.050 0.000 1.030 6 S CA 1.115 59.266 58.200 -0.082 0.000 0.970 6 S CB -0.389 62.776 63.200 -0.058 0.000 0.830 6 S HN 0.566 nan 8.310 nan 0.000 0.473 7 E N 1.207 121.386 120.200 -0.036 0.000 2.313 7 E HA 0.219 4.625 4.350 0.094 0.000 0.276 7 E C 0.893 177.473 176.600 -0.033 0.000 1.031 7 E CA -0.232 56.160 56.400 -0.014 0.000 0.857 7 E CB 0.320 30.024 29.700 0.007 0.000 1.040 7 E HN -0.009 nan 8.360 nan 0.000 0.408 8 I N 1.808 122.366 120.570 -0.019 0.000 2.226 8 I HA -0.119 4.108 4.170 0.094 0.000 0.245 8 I C 0.616 176.665 176.117 -0.114 0.000 1.100 8 I CA 1.161 62.441 61.300 -0.034 0.000 1.374 8 I CB -0.401 37.598 38.000 -0.003 0.000 1.057 8 I HN 0.464 nan 8.210 nan 0.000 0.413 9 I N 0.862 121.319 120.570 -0.189 0.000 2.418 9 I HA 0.199 4.425 4.170 0.094 0.000 0.287 9 I C 0.379 176.231 176.117 -0.442 0.000 1.008 9 I CA -1.184 59.849 61.300 -0.445 0.000 1.104 9 I CB 0.766 38.223 38.000 -0.906 0.000 1.264 9 I HN 0.095 nan 8.210 nan 0.000 0.438 10 N N 4.836 123.321 118.700 -0.358 0.000 2.448 10 N HA 0.066 4.862 4.740 0.094 0.000 0.250 10 N C 0.342 175.686 175.510 -0.276 0.000 1.136 10 N CA -0.334 52.590 53.050 -0.210 0.000 0.953 10 N CB 0.500 38.908 38.487 -0.133 0.000 1.251 10 N HN 0.516 nan 8.380 nan 0.000 0.502 11 W N 2.003 123.258 121.300 -0.076 0.000 2.421 11 W HA -0.106 4.611 4.660 0.095 0.000 0.270 11 W C 2.269 178.748 176.519 -0.067 0.000 1.233 11 W CA 0.391 57.681 57.345 -0.092 0.000 1.226 11 W CB -0.046 29.359 29.460 -0.092 0.000 1.121 11 W HN 0.491 nan 8.180 nan 0.000 0.579 12 T N 0.925 115.553 114.554 0.123 0.000 2.684 12 T HA -0.241 4.166 4.350 0.094 0.000 0.267 12 T C 1.685 176.404 174.700 0.032 0.000 1.036 12 T CA 1.743 63.887 62.100 0.074 0.000 1.148 12 T CB -0.380 68.513 68.868 0.042 0.000 0.863 12 T HN 0.100 nan 8.240 nan 0.000 0.436 13 I N 0.103 120.658 120.570 -0.024 0.000 2.233 13 I HA -0.066 4.161 4.170 0.094 0.000 0.243 13 I C 2.275 178.354 176.117 -0.063 0.000 1.093 13 I CA 0.641 61.911 61.300 -0.050 0.000 1.380 13 I CB -0.277 37.668 38.000 -0.092 0.000 1.067 13 I HN 0.145 nan 8.210 nan 0.000 0.413 14 L N 1.203 122.338 121.223 -0.146 0.000 2.083 14 L HA -0.191 4.206 4.340 0.094 0.000 0.209 14 L C 2.114 178.994 176.870 0.017 0.000 1.083 14 L CA 1.854 56.592 54.840 -0.169 0.000 0.752 14 L CB -1.035 40.722 42.059 -0.504 0.000 0.899 14 L HN 0.208 nan 8.230 nan 0.000 0.433 15 N N -0.185 118.592 118.700 0.128 0.000 2.149 15 N HA -0.234 4.562 4.740 0.094 0.000 0.188 15 N C 1.798 177.372 175.510 0.107 0.000 1.019 15 N CA 1.399 54.546 53.050 0.161 0.000 0.857 15 N CB -0.117 38.469 38.487 0.164 0.000 0.997 15 N HN 0.547 nan 8.380 nan 0.000 0.426 16 E N 0.313 120.559 120.200 0.077 0.000 2.051 16 E HA -0.128 4.278 4.350 0.094 0.000 0.192 16 E C 1.831 178.490 176.600 0.099 0.000 0.991 16 E CA 0.869 57.311 56.400 0.069 0.000 0.799 16 E CB -0.040 29.688 29.700 0.046 0.000 0.748 16 E HN 0.174 nan 8.360 nan 0.000 0.449 17 I N 0.885 121.518 120.570 0.105 0.000 2.226 17 I HA -0.271 3.955 4.170 0.094 0.000 0.245 17 I C 2.212 178.481 176.117 0.253 0.000 1.100 17 I CA 1.084 62.497 61.300 0.190 0.000 1.374 17 I CB -0.135 37.920 38.000 0.092 0.000 1.057 17 I HN 0.223 nan 8.210 nan 0.000 0.413 18 I N -0.029 120.653 120.570 0.186 0.000 2.454 18 I HA -0.267 3.959 4.170 0.094 0.000 0.254 18 I C 2.438 178.662 176.117 0.178 0.000 1.156 18 I CA 1.462 62.889 61.300 0.213 0.000 1.433 18 I CB -0.390 37.732 38.000 0.204 0.000 1.082 18 I HN 0.323 nan 8.210 nan 0.000 0.432 19 S N 0.434 116.214 115.700 0.133 0.000 2.481 19 S HA -0.041 4.485 4.470 0.094 0.000 0.231 19 S C 1.752 176.389 174.600 0.060 0.000 0.996 19 S CA 0.553 58.805 58.200 0.088 0.000 0.942 19 S CB -0.255 62.984 63.200 0.065 0.000 0.768 19 S HN 0.432 nan 8.310 nan 0.000 0.520 20 M N 2.064 121.708 119.600 0.074 0.000 2.495 20 M HA 0.146 4.682 4.480 0.094 0.000 0.237 20 M C 0.079 176.305 176.300 -0.124 0.000 1.131 20 M CA 0.333 55.600 55.300 -0.056 0.000 1.032 20 M CB 0.081 32.609 32.600 -0.120 0.000 1.513 20 M HN 0.374 nan 8.290 nan 0.000 0.488 21 D N -0.500 119.958 120.400 0.097 0.000 2.863 21 D HA 0.076 4.772 4.640 0.094 0.000 0.323 21 D C 0.029 176.399 176.300 0.118 0.000 1.286 21 D CA -0.101 53.992 54.000 0.155 0.000 0.921 21 D CB 0.321 41.392 40.800 0.453 0.000 1.024 21 D HN 0.079 nan 8.370 nan 0.000 0.505 22 D N 0.785 121.215 120.400 0.050 0.000 2.162 22 D HA -0.135 4.562 4.640 0.094 0.000 0.205 22 D C 1.116 177.442 176.300 0.043 0.000 0.964 22 D CA 0.820 54.849 54.000 0.048 0.000 0.847 22 D CB 0.499 41.313 40.800 0.024 0.000 0.988 22 D HN 0.005 nan 8.370 nan 0.000 0.480 23 D N 0.221 120.638 120.400 0.027 0.000 2.106 23 D HA -0.064 4.633 4.640 0.094 0.000 0.194 23 D C -0.186 176.142 176.300 0.047 0.000 0.988 23 D CA 1.273 55.289 54.000 0.027 0.000 0.845 23 D CB -0.302 40.507 40.800 0.014 0.000 0.990 23 D HN 0.318 nan 8.370 nan 0.000 0.448 24 D N -1.570 118.869 120.400 0.065 0.000 2.629 24 D HA 0.198 4.895 4.640 0.094 0.000 0.250 24 D C -0.122 176.250 176.300 0.120 0.000 1.126 24 D CA -0.293 53.754 54.000 0.080 0.000 0.852 24 D CB 1.959 42.800 40.800 0.069 0.000 1.335 24 D HN -0.228 nan 8.370 nan 0.000 0.518 25 S N 1.204 116.979 115.700 0.125 0.000 2.693 25 S HA -0.142 4.384 4.470 0.094 0.000 0.243 25 S C 0.869 175.565 174.600 0.160 0.000 0.973 25 S CA 0.629 58.931 58.200 0.169 0.000 0.969 25 S CB -0.200 63.105 63.200 0.176 0.000 0.771 25 S HN 0.326 nan 8.310 nan 0.000 0.542 26 D N 0.471 120.954 120.400 0.138 0.000 2.178 26 D HA -0.074 4.622 4.640 0.094 0.000 0.202 26 D C 1.294 177.681 176.300 0.144 0.000 0.974 26 D CA 0.728 54.795 54.000 0.112 0.000 0.841 26 D CB -0.323 40.536 40.800 0.099 0.000 0.953 26 D HN 0.569 nan 8.370 nan 0.000 0.478 27 F N 2.209 122.188 119.950 0.048 0.000 2.039 27 F HA -0.234 4.293 4.527 -0.001 0.000 0.294 27 F C 2.587 178.419 175.800 0.055 0.000 1.130 27 F CA 2.121 60.148 58.000 0.045 0.000 1.189 27 F CB -0.578 38.448 39.000 0.044 0.000 0.983 27 F HN -0.028 nan 8.300 nan 0.000 0.471 28 S N -0.243 115.471 115.700 0.023 0.000 2.368 28 S HA -0.245 4.281 4.470 0.094 0.000 0.224 28 S C 2.144 176.723 174.600 -0.035 0.000 1.029 28 S CA 1.377 59.537 58.200 -0.067 0.000 0.988 28 S CB -0.790 62.527 63.200 0.195 0.000 0.838 28 S HN 0.513 nan 8.310 nan 0.000 0.462 29 K N 1.298 121.709 120.400 0.018 0.000 2.217 29 K HA 0.072 4.448 4.320 0.094 0.000 0.202 29 K C 2.166 178.683 176.600 -0.138 0.000 1.051 29 K CA 0.939 57.137 56.287 -0.148 0.000 0.952 29 K CB -0.756 31.601 32.500 -0.239 0.000 0.736 29 K HN 0.497 nan 8.250 nan 0.000 0.453 30 G N 0.858 109.596 108.800 -0.103 0.000 2.408 30 G HA2 -0.184 3.833 3.960 0.094 0.000 0.217 30 G HA3 -0.184 3.833 3.960 0.094 0.000 0.217 30 G C 1.260 176.089 174.900 -0.118 0.000 1.150 30 G CA 0.326 45.370 45.100 -0.093 0.000 0.776 30 G HN 0.126 nan 8.290 nan 0.000 0.542 31 L N 0.963 122.066 121.223 -0.201 0.000 2.046 31 L HA 0.021 4.417 4.340 0.094 0.000 0.208 31 L C 2.798 179.633 176.870 -0.059 0.000 1.077 31 L CA 0.854 55.579 54.840 -0.191 0.000 0.747 31 L CB -0.559 41.297 42.059 -0.338 0.000 0.896 31 L HN 0.120 nan 8.230 nan 0.000 0.432 32 I N -0.702 119.841 120.570 -0.045 0.000 2.142 32 I HA -0.282 3.945 4.170 0.094 0.000 0.240 32 I C 2.476 178.654 176.117 0.102 0.000 1.078 32 I CA 1.227 62.562 61.300 0.059 0.000 1.343 32 I CB -0.905 37.103 38.000 0.013 0.000 1.046 32 I HN 0.149 nan 8.210 nan 0.000 0.405 33 I N 0.615 121.184 120.570 -0.001 0.000 2.208 33 I HA -0.317 3.910 4.170 0.094 0.000 0.245 33 I C 2.627 178.747 176.117 0.005 0.000 1.097 33 I CA 1.464 62.761 61.300 -0.005 0.000 1.363 33 I CB -1.286 36.689 38.000 -0.042 0.000 1.051 33 I HN 0.421 nan 8.210 nan 0.000 0.413 34 Q N 0.314 120.114 119.800 0.000 0.000 2.084 34 Q HA -0.261 4.136 4.340 0.094 0.000 0.202 34 Q C 2.376 178.371 176.000 -0.009 0.000 0.978 34 Q CA 1.842 57.640 55.803 -0.008 0.000 0.844 34 Q CB -0.289 28.440 28.738 -0.015 0.000 0.898 34 Q HN 0.415 nan 8.270 nan 0.000 0.426 35 F N 0.632 120.535 119.950 -0.079 0.000 2.075 35 F HA -0.237 4.346 4.527 0.093 0.000 0.297 35 F C 1.636 177.403 175.800 -0.056 0.000 1.113 35 F CA 1.044 58.989 58.000 -0.093 0.000 1.218 35 F CB -0.425 38.528 39.000 -0.080 0.000 0.984 35 F HN 0.097 nan 8.300 nan 0.000 0.472 36 I N 1.420 121.847 120.570 -0.238 0.000 2.113 36 I HA -0.345 3.882 4.170 0.094 0.000 0.242 36 I C 2.334 178.294 176.117 -0.261 0.000 1.064 36 I CA 2.016 63.238 61.300 -0.130 0.000 1.320 36 I CB -1.618 36.453 38.000 0.119 0.000 1.028 36 I HN 0.289 nan 8.210 nan 0.000 0.406 37 D N -0.051 120.243 120.400 -0.177 0.000 2.117 37 D HA -0.192 4.504 4.640 0.094 0.000 0.197 37 D C 2.185 178.335 176.300 -0.250 0.000 0.987 37 D CA 1.290 55.194 54.000 -0.159 0.000 0.829 37 D CB -0.051 40.701 40.800 -0.081 0.000 0.961 37 D HN 0.430 nan 8.370 nan 0.000 0.460 38 Q N -0.327 119.302 119.800 -0.286 0.000 2.124 38 Q HA -0.110 4.287 4.340 0.094 0.000 0.202 38 Q C 2.240 177.964 176.000 -0.460 0.000 0.977 38 Q CA 1.400 57.072 55.803 -0.218 0.000 0.850 38 Q CB -0.182 28.472 28.738 -0.139 0.000 0.901 38 Q HN 0.365 nan 8.270 nan 0.000 0.429 39 A N 1.055 123.333 122.820 -0.904 0.000 1.877 39 A HA -0.241 4.136 4.320 0.094 0.000 0.216 39 A C 1.961 178.679 177.584 -1.444 0.000 1.186 39 A CA 1.432 52.594 52.037 -1.458 0.000 0.620 39 A CB -0.456 17.239 19.000 -2.176 0.000 0.822 39 A HN 0.339 nan 8.150 nan 0.000 0.443 40 Q N -1.051 118.223 119.800 -0.876 0.000 2.167 40 Q HA -0.102 4.295 4.340 0.094 0.000 0.202 40 Q C 2.127 177.975 176.000 -0.254 0.000 0.970 40 Q CA 1.719 57.276 55.803 -0.411 0.000 0.855 40 Q CB -0.298 28.359 28.738 -0.136 0.000 0.911 40 Q HN 0.677 nan 8.270 nan 0.000 0.438 41 T N 0.358 114.755 114.554 -0.261 0.000 2.737 41 T HA -0.105 4.301 4.350 0.094 0.000 0.265 41 T C 1.962 176.569 174.700 -0.155 0.000 1.038 41 T CA 1.669 63.673 62.100 -0.160 0.000 1.144 41 T CB -0.342 68.444 68.868 -0.137 0.000 0.866 41 T HN 0.305 nan 8.240 nan 0.000 0.434 42 T N 2.161 116.580 114.554 -0.225 0.000 2.708 42 T HA -0.055 4.351 4.350 0.094 0.000 0.266 42 T C 1.624 176.309 174.700 -0.025 0.000 1.037 42 T CA 0.995 63.008 62.100 -0.146 0.000 1.146 42 T CB -0.500 68.283 68.868 -0.143 0.000 0.865 42 T HN 0.199 nan 8.240 nan 0.000 0.435 43 F N 1.941 121.811 119.950 -0.135 0.000 2.126 43 F HA -0.021 4.564 4.527 0.097 0.000 0.299 43 F C 2.731 178.484 175.800 -0.080 0.000 1.096 43 F CA 0.290 58.223 58.000 -0.112 0.000 1.255 43 F CB -1.515 37.405 39.000 -0.133 0.000 0.997 43 F HN 0.173 nan 8.300 nan 0.000 0.479 44 A N -0.346 122.538 122.820 0.108 0.000 1.902 44 A HA -0.210 4.166 4.320 0.094 0.000 0.217 44 A C 2.171 179.761 177.584 0.011 0.000 1.181 44 A CA 1.534 53.596 52.037 0.042 0.000 0.623 44 A CB -0.792 18.214 19.000 0.009 0.000 0.818 44 A HN 0.474 nan 8.150 nan 0.000 0.443 45 Q N -0.974 118.819 119.800 -0.011 0.000 2.119 45 Q HA -0.094 4.302 4.340 0.094 0.000 0.201 45 Q C 2.187 178.179 176.000 -0.012 0.000 0.972 45 Q CA 1.539 57.325 55.803 -0.029 0.000 0.847 45 Q CB -0.291 28.408 28.738 -0.064 0.000 0.903 45 Q HN 0.703 nan 8.270 nan 0.000 0.433 46 M N 0.222 119.830 119.600 0.013 0.000 2.117 46 M HA -0.228 4.308 4.480 0.094 0.000 0.262 46 M C 2.309 178.608 176.300 -0.002 0.000 1.065 46 M CA 1.422 56.729 55.300 0.012 0.000 1.114 46 M CB -0.166 32.460 32.600 0.043 0.000 1.361 46 M HN 0.104 nan 8.290 nan 0.000 0.408 47 Q N 0.724 120.528 119.800 0.006 0.000 2.096 47 Q HA -0.199 4.197 4.340 0.094 0.000 0.204 47 Q C 1.901 177.895 176.000 -0.011 0.000 0.982 47 Q CA 1.946 57.744 55.803 -0.007 0.000 0.850 47 Q CB -0.276 28.462 28.738 0.001 0.000 0.901 47 Q HN 0.373 nan 8.270 nan 0.000 0.422 48 R N -0.801 119.694 120.500 -0.009 0.000 2.073 48 R HA -0.158 4.238 4.340 0.094 0.000 0.234 48 R C 2.257 178.547 176.300 -0.016 0.000 1.134 48 R CA 1.602 57.694 56.100 -0.014 0.000 0.952 48 R CB -0.118 30.172 30.300 -0.018 0.000 0.850 48 R HN 0.274 nan 8.270 nan 0.000 0.433 49 Q N 0.554 120.343 119.800 -0.018 0.000 2.061 49 Q HA -0.176 4.220 4.340 0.094 0.000 0.204 49 Q C 2.275 178.265 176.000 -0.016 0.000 0.984 49 Q CA 1.647 57.439 55.803 -0.019 0.000 0.846 49 Q CB -0.280 28.446 28.738 -0.021 0.000 0.902 49 Q HN 0.434 nan 8.270 nan 0.000 0.421 50 L N 0.799 122.011 121.223 -0.017 0.000 2.079 50 L HA -0.208 4.188 4.340 0.094 0.000 0.210 50 L C 1.483 178.344 176.870 -0.015 0.000 1.081 50 L CA 1.151 55.980 54.840 -0.018 0.000 0.752 50 L CB -0.303 41.740 42.059 -0.026 0.000 0.896 50 L HN 0.098 nan 8.230 nan 0.000 0.433 51 D N -0.867 119.524 120.400 -0.015 0.000 2.340 51 D HA 0.079 4.776 4.640 0.094 0.000 0.220 51 D C 1.145 177.439 176.300 -0.011 0.000 1.039 51 D CA 0.806 54.798 54.000 -0.012 0.000 0.866 51 D CB 0.665 41.458 40.800 -0.012 0.000 0.913 51 D HN 0.378 nan 8.370 nan 0.000 0.523 52 G N 0.273 109.067 108.800 -0.011 0.000 3.009 52 G HA2 -0.018 3.998 3.960 0.094 0.000 0.193 52 G HA3 -0.018 3.998 3.960 0.094 0.000 0.193 52 G C 0.877 175.771 174.900 -0.010 0.000 1.636 52 G CA -0.074 45.020 45.100 -0.011 0.000 0.832 52 G HN 0.084 nan 8.290 nan 0.000 0.795 53 E N 0.563 120.756 120.200 -0.012 0.000 2.187 53 E HA -0.213 4.194 4.350 0.094 0.000 0.199 53 E C 0.258 176.852 176.600 -0.010 0.000 1.004 53 E CA 1.433 57.826 56.400 -0.012 0.000 0.813 53 E CB -0.273 29.417 29.700 -0.017 0.000 0.736 53 E HN 0.386 nan 8.360 nan 0.000 0.468 54 K N 0.737 121.131 120.400 -0.010 0.000 3.077 54 K HA -0.203 4.173 4.320 0.094 0.000 0.264 54 K C -0.490 176.106 176.600 -0.007 0.000 1.008 54 K CA 0.532 56.816 56.287 -0.005 0.000 0.740 54 K CB -1.716 30.785 32.500 0.002 0.000 1.273 54 K HN 0.204 nan 8.250 nan 0.000 0.477 55 N N 1.440 120.132 118.700 -0.015 0.000 2.406 55 N HA 0.103 4.899 4.740 0.094 0.000 0.251 55 N C 0.878 176.373 175.510 -0.025 0.000 1.069 55 N CA 0.004 53.042 53.050 -0.020 0.000 0.947 55 N CB 0.682 39.155 38.487 -0.024 0.000 1.111 55 N HN 0.223 nan 8.380 nan 0.000 0.497 56 L N 2.394 123.599 121.223 -0.030 0.000 2.141 56 L HA -0.127 4.270 4.340 0.094 0.000 0.209 56 L C 1.945 178.784 176.870 -0.052 0.000 1.094 56 L CA 0.998 55.812 54.840 -0.044 0.000 0.763 56 L CB -0.267 41.751 42.059 -0.068 0.000 0.908 56 L HN 0.508 nan 8.230 nan 0.000 0.437 57 T N -1.160 113.364 114.554 -0.049 0.000 2.777 57 T HA -0.196 4.210 4.350 0.094 0.000 0.266 57 T C 1.734 176.411 174.700 -0.038 0.000 1.040 57 T CA 1.379 63.450 62.100 -0.049 0.000 1.141 57 T CB -0.072 68.768 68.868 -0.047 0.000 0.868 57 T HN 0.221 nan 8.240 nan 0.000 0.444 58 E N 1.363 121.543 120.200 -0.034 0.000 2.058 58 E HA -0.078 4.329 4.350 0.094 0.000 0.194 58 E C 2.017 178.604 176.600 -0.022 0.000 0.997 58 E CA 1.145 57.526 56.400 -0.031 0.000 0.801 58 E CB -0.668 29.012 29.700 -0.034 0.000 0.746 58 E HN 0.448 nan 8.360 nan 0.000 0.450 59 L N 0.662 121.872 121.223 -0.022 0.000 2.079 59 L HA -0.189 4.208 4.340 0.094 0.000 0.210 59 L C 2.367 179.234 176.870 -0.005 0.000 1.081 59 L CA 1.533 56.363 54.840 -0.016 0.000 0.752 59 L CB -0.553 41.491 42.059 -0.024 0.000 0.896 59 L HN 0.268 nan 8.230 nan 0.000 0.433 60 D N 0.220 120.611 120.400 -0.014 0.000 2.097 60 D HA -0.195 4.502 4.640 0.094 0.000 0.195 60 D C 1.849 178.176 176.300 0.045 0.000 0.989 60 D CA 1.341 55.340 54.000 -0.003 0.000 0.827 60 D CB -0.050 40.731 40.800 -0.031 0.000 0.966 60 D HN 0.182 nan 8.370 nan 0.000 0.456 61 N N 0.113 118.832 118.700 0.032 0.000 2.104 61 N HA -0.135 4.661 4.740 0.094 0.000 0.190 61 N C 1.778 177.374 175.510 0.143 0.000 1.024 61 N CA 0.452 53.545 53.050 0.073 0.000 0.853 61 N CB -0.504 37.991 38.487 0.013 0.000 1.008 61 N HN 0.203 nan 8.380 nan 0.000 0.424 62 L N 0.677 121.946 121.223 0.077 0.000 2.083 62 L HA -0.001 4.395 4.340 0.094 0.000 0.209 62 L C 2.285 179.239 176.870 0.140 0.000 1.083 62 L CA 1.454 56.346 54.840 0.087 0.000 0.752 62 L CB -1.484 40.591 42.059 0.025 0.000 0.899 62 L HN 0.182 nan 8.230 nan 0.000 0.433 63 G N -2.067 106.794 108.800 0.101 0.000 2.402 63 G HA2 -0.349 3.668 3.960 0.094 0.000 0.216 63 G HA3 -0.349 3.668 3.960 0.094 0.000 0.216 63 G C 1.607 176.567 174.900 0.099 0.000 1.162 63 G CA 0.993 46.143 45.100 0.083 0.000 0.777 63 G HN 0.526 nan 8.290 nan 0.000 0.539 64 H N -0.413 118.690 119.070 0.056 0.000 2.352 64 H HA -0.098 4.514 4.556 0.095 0.000 0.299 64 H C 2.046 177.427 175.328 0.088 0.000 1.097 64 H CA 1.839 57.919 56.048 0.055 0.000 1.311 64 H CB -0.383 29.410 29.762 0.051 0.000 1.377 64 H HN 0.274 nan 8.280 nan 0.000 0.504 65 F N 0.186 120.104 119.950 -0.054 0.000 2.051 65 F HA -0.162 4.426 4.527 0.102 0.000 0.296 65 F C 2.229 177.956 175.800 -0.121 0.000 1.122 65 F CA 1.470 59.414 58.000 -0.095 0.000 1.201 65 F CB -0.753 38.237 39.000 -0.016 0.000 0.978 65 F HN 0.297 nan 8.300 nan 0.000 0.472 66 L N 0.904 122.119 121.223 -0.013 0.000 2.201 66 L HA -0.145 4.252 4.340 0.094 0.000 0.212 66 L C 2.345 179.155 176.870 -0.100 0.000 1.105 66 L CA 1.680 56.453 54.840 -0.111 0.000 0.775 66 L CB -0.967 41.090 42.059 -0.002 0.000 0.913 66 L HN 0.215 nan 8.230 nan 0.000 0.440 67 K N -1.051 119.282 120.400 -0.111 0.000 2.097 67 K HA -0.103 4.273 4.320 0.094 0.000 0.205 67 K C 1.997 178.492 176.600 -0.175 0.000 1.050 67 K CA 1.115 57.340 56.287 -0.102 0.000 0.938 67 K CB -0.426 32.019 32.500 -0.093 0.000 0.718 67 K HN 0.447 nan 8.250 nan 0.000 0.442 68 G N 0.590 109.214 108.800 -0.293 0.000 2.459 68 G HA2 -0.317 3.699 3.960 0.094 0.000 0.217 68 G HA3 -0.317 3.699 3.960 0.094 0.000 0.217 68 G C 1.560 176.321 174.900 -0.232 0.000 1.183 68 G CA 1.369 46.297 45.100 -0.286 0.000 0.776 68 G HN 0.503 nan 8.290 nan 0.000 0.552 69 S N 1.182 116.728 115.700 -0.256 0.000 2.371 69 S HA -0.140 4.387 4.470 0.094 0.000 0.224 69 S C 2.575 177.029 174.600 -0.242 0.000 1.029 69 S CA 1.800 59.893 58.200 -0.179 0.000 0.978 69 S CB -0.681 62.474 63.200 -0.074 0.000 0.833 69 S HN 0.625 nan 8.310 nan 0.000 0.466 70 S N 3.270 118.839 115.700 -0.218 0.000 2.356 70 S HA 0.030 4.556 4.470 0.094 0.000 0.223 70 S C 2.151 176.570 174.600 -0.302 0.000 1.032 70 S CA 0.919 58.868 58.200 -0.418 0.000 1.005 70 S CB -1.099 62.039 63.200 -0.103 0.000 0.867 70 S HN 0.762 nan 8.310 nan 0.000 0.449 71 A N 2.182 124.895 122.820 -0.178 0.000 1.898 71 A HA 0.369 4.746 4.320 0.094 0.000 0.216 71 A C 2.494 179.988 177.584 -0.150 0.000 1.181 71 A CA 1.630 53.587 52.037 -0.133 0.000 0.620 71 A CB -1.424 17.526 19.000 -0.083 0.000 0.819 71 A HN 0.915 nan 8.150 nan 0.000 0.442 72 A N -0.883 121.842 122.820 -0.158 0.000 2.121 72 A HA 0.170 4.546 4.320 0.094 0.000 0.218 72 A C 1.715 179.199 177.584 -0.167 0.000 1.154 72 A CA 1.065 53.022 52.037 -0.134 0.000 0.679 72 A CB -0.385 18.546 19.000 -0.117 0.000 0.795 72 A HN 0.453 nan 8.150 nan 0.000 0.458 73 L N -1.655 119.418 121.223 -0.249 0.000 2.728 73 L HA 0.280 4.676 4.340 0.094 0.000 0.238 73 L C 1.504 178.180 176.870 -0.323 0.000 1.143 73 L CA 0.421 55.088 54.840 -0.288 0.000 0.937 73 L CB 0.126 41.956 42.059 -0.381 0.000 1.225 73 L HN 0.509 nan 8.230 nan 0.000 0.507 74 G N 0.791 109.426 108.800 -0.274 0.000 2.162 74 G HA2 -0.289 3.727 3.960 0.094 0.000 0.260 74 G HA3 -0.289 3.727 3.960 0.094 0.000 0.260 74 G C 0.361 175.087 174.900 -0.289 0.000 0.976 74 G CA -0.119 44.813 45.100 -0.280 0.000 0.655 74 G HN 0.285 nan 8.290 nan 0.000 0.533 75 L N 1.549 122.591 121.223 -0.300 0.000 2.480 75 L HA 0.195 4.591 4.340 0.094 0.000 0.243 75 L C 2.193 178.996 176.870 -0.112 0.000 1.315 75 L CA 0.351 55.052 54.840 -0.232 0.000 1.231 75 L CB -0.040 41.809 42.059 -0.350 0.000 1.444 75 L HN 0.584 nan 8.230 nan 0.000 0.409 76 Q N 0.200 119.948 119.800 -0.085 0.000 2.291 76 Q HA -0.167 4.229 4.340 0.094 0.000 0.205 76 Q C 1.664 177.712 176.000 0.080 0.000 0.970 76 Q CA 1.045 56.843 55.803 -0.008 0.000 0.876 76 Q CB -0.008 28.715 28.738 -0.025 0.000 0.935 76 Q HN 0.549 nan 8.270 nan 0.000 0.455 77 R N 0.448 120.990 120.500 0.069 0.000 2.075 77 R HA 0.095 4.492 4.340 0.094 0.000 0.226 77 R C 2.341 178.785 176.300 0.240 0.000 1.114 77 R CA 1.200 57.380 56.100 0.133 0.000 0.972 77 R CB -0.128 30.213 30.300 0.070 0.000 0.869 77 R HN 0.295 nan 8.270 nan 0.000 0.437 78 I N 0.681 121.370 120.570 0.198 0.000 2.226 78 I HA -0.255 3.972 4.170 0.094 0.000 0.245 78 I C 2.559 178.807 176.117 0.217 0.000 1.100 78 I CA 1.253 62.703 61.300 0.250 0.000 1.374 78 I CB -0.411 37.761 38.000 0.287 0.000 1.057 78 I HN 0.191 nan 8.210 nan 0.000 0.413 79 A N 0.036 122.947 122.820 0.151 0.000 1.933 79 A HA -0.270 4.106 4.320 0.094 0.000 0.218 79 A C 2.092 179.775 177.584 0.165 0.000 1.175 79 A CA 1.420 53.522 52.037 0.109 0.000 0.628 79 A CB -1.124 17.901 19.000 0.042 0.000 0.814 79 A HN 0.650 nan 8.150 nan 0.000 0.444 80 W N 0.705 122.038 121.300 0.054 0.000 2.355 80 W HA -0.200 4.515 4.660 0.091 0.000 0.309 80 W C 2.038 178.632 176.519 0.124 0.000 1.206 80 W CA 2.462 59.852 57.345 0.075 0.000 1.284 80 W CB -0.392 29.109 29.460 0.069 0.000 1.145 80 W HN 0.108 nan 8.180 nan 0.000 0.502 81 V N 0.155 120.293 119.914 0.373 0.000 2.332 81 V HA -0.397 3.780 4.120 0.094 0.000 0.248 81 V C 2.318 178.425 176.094 0.022 0.000 1.055 81 V CA 1.967 64.412 62.300 0.242 0.000 1.038 81 V CB -1.484 30.542 31.823 0.338 0.000 0.651 81 V HN 0.366 nan 8.190 nan 0.000 0.450 82 C N -0.312 119.021 119.300 0.054 0.000 2.425 82 C HA -0.168 4.348 4.460 0.094 0.000 0.277 82 C C 2.749 177.712 174.990 -0.045 0.000 1.280 82 C CA 1.338 60.365 59.018 0.016 0.000 1.744 82 C CB -0.921 26.848 27.740 0.048 0.000 1.989 82 C HN 0.680 nan 8.230 nan 0.000 0.491 83 E N 0.306 120.451 120.200 -0.092 0.000 2.208 83 E HA -0.132 4.274 4.350 0.094 0.000 0.193 83 E C 2.358 178.847 176.600 -0.185 0.000 0.988 83 E CA 0.691 57.015 56.400 -0.127 0.000 0.828 83 E CB 0.059 29.668 29.700 -0.152 0.000 0.763 83 E HN 0.487 nan 8.360 nan 0.000 0.478 84 R N 0.213 120.553 120.500 -0.266 0.000 2.073 84 R HA -0.052 4.345 4.340 0.094 0.000 0.229 84 R C 2.378 178.596 176.300 -0.135 0.000 1.120 84 R CA 0.848 56.818 56.100 -0.217 0.000 0.967 84 R CB -0.551 29.663 30.300 -0.144 0.000 0.862 84 R HN 0.338 nan 8.270 nan 0.000 0.436 85 I N 1.415 121.900 120.570 -0.142 0.000 2.286 85 I HA -0.299 3.927 4.170 0.094 0.000 0.248 85 I C 2.501 178.573 176.117 -0.074 0.000 1.115 85 I CA 1.371 62.599 61.300 -0.120 0.000 1.392 85 I CB -0.276 37.666 38.000 -0.097 0.000 1.065 85 I HN 0.222 nan 8.210 nan 0.000 0.418 86 Q N 0.600 120.366 119.800 -0.056 0.000 2.050 86 Q HA -0.217 4.179 4.340 0.094 0.000 0.202 86 Q C 1.941 177.904 176.000 -0.061 0.000 0.980 86 Q CA 1.924 57.705 55.803 -0.037 0.000 0.840 86 Q CB -0.287 28.446 28.738 -0.007 0.000 0.898 86 Q HN 0.602 nan 8.270 nan 0.000 0.424 87 N N -0.020 118.638 118.700 -0.070 0.000 2.166 87 N HA -0.147 4.649 4.740 0.094 0.000 0.186 87 N C 1.501 176.957 175.510 -0.091 0.000 1.019 87 N CA 0.454 53.460 53.050 -0.073 0.000 0.856 87 N CB 0.069 38.518 38.487 -0.063 0.000 0.993 87 N HN 0.050 nan 8.380 nan 0.000 0.426 88 L N 0.612 121.793 121.223 -0.071 0.000 2.027 88 L HA -0.006 4.390 4.340 0.094 0.000 0.206 88 L C 2.493 179.299 176.870 -0.107 0.000 1.074 88 L CA 1.490 56.309 54.840 -0.036 0.000 0.745 88 L CB -1.571 40.482 42.059 -0.010 0.000 0.898 88 L HN 0.177 nan 8.230 nan 0.000 0.433 89 G N -1.033 107.706 108.800 -0.102 0.000 2.448 89 G HA2 -0.251 3.766 3.960 0.094 0.000 0.219 89 G HA3 -0.251 3.766 3.960 0.094 0.000 0.219 89 G C 1.691 176.481 174.900 -0.185 0.000 1.127 89 G CA 0.379 45.406 45.100 -0.121 0.000 0.766 89 G HN 0.352 nan 8.290 nan 0.000 0.552 90 R N -0.182 120.208 120.500 -0.183 0.000 2.359 90 R HA 0.226 4.622 4.340 0.094 0.000 0.231 90 R C 0.439 176.576 176.300 -0.272 0.000 0.913 90 R CA -0.094 55.896 56.100 -0.184 0.000 1.075 90 R CB 0.122 30.353 30.300 -0.114 0.000 1.087 90 R HN 0.205 nan 8.270 nan 0.000 0.515 91 K N -0.272 119.848 120.400 -0.467 0.000 3.071 91 K HA -0.205 4.171 4.320 0.094 0.000 0.265 91 K C 0.442 176.866 176.600 -0.293 0.000 1.060 91 K CA 0.489 56.349 56.287 -0.713 0.000 0.767 91 K CB -0.624 31.401 32.500 -0.791 0.000 1.241 91 K HN 0.152 nan 8.250 nan 0.000 0.486 92 M N 0.020 119.501 119.600 -0.197 0.000 2.492 92 M HA 0.132 4.669 4.480 0.094 0.000 0.255 92 M C 0.392 176.668 176.300 -0.040 0.000 1.139 92 M CA 1.094 56.359 55.300 -0.058 0.000 1.096 92 M CB 0.008 32.587 32.600 -0.035 0.000 1.360 92 M HN 0.189 nan 8.290 nan 0.000 0.480 93 E N -1.202 118.890 120.200 -0.181 0.000 2.336 93 E HA 0.331 4.737 4.350 0.094 0.000 0.267 93 E C -0.825 175.578 176.600 -0.328 0.000 0.906 93 E CA -0.326 56.033 56.400 -0.069 0.000 0.781 93 E CB 1.473 31.200 29.700 0.045 0.000 1.261 93 E HN 0.193 nan 8.360 nan 0.000 0.436 94 H N 0.390 119.596 119.070 0.227 0.000 2.885 94 H HA 0.322 4.935 4.556 0.095 0.000 0.237 94 H C -1.420 174.049 175.328 0.236 0.000 1.229 94 H CA -0.219 55.938 56.048 0.181 0.000 0.947 94 H CB 0.272 30.112 29.762 0.130 0.000 2.223 94 H HN 0.317 nan 8.280 nan 0.000 0.628 95 F N 0.884 120.928 119.950 0.157 0.000 2.703 95 F HA 0.519 5.102 4.527 0.094 0.000 0.308 95 F C -2.491 173.430 175.800 0.202 0.000 1.126 95 F CA -1.410 56.675 58.000 0.143 0.000 0.959 95 F CB 1.575 40.641 39.000 0.110 0.000 1.297 95 F HN -0.045 nan 8.300 nan 0.000 0.441 96 F N 5.602 124.963 119.950 -0.982 0.000 2.651 96 F HA 0.573 5.156 4.527 0.093 0.000 0.329 96 F C -2.799 172.479 175.800 -0.869 0.000 1.186 96 F CA -2.153 55.505 58.000 -0.571 0.000 1.046 96 F CB 1.785 40.622 39.000 -0.271 0.000 1.296 96 F HN 0.206 nan 8.300 nan 0.000 0.497 97 P HA 0.021 nan 4.420 nan 0.000 0.264 97 P C -0.701 176.412 177.300 -0.312 0.000 1.183 97 P CA 0.461 63.265 63.100 -0.495 0.000 0.763 97 P CB 0.423 31.970 31.700 -0.255 0.000 0.807 98 N N 1.779 120.412 118.700 -0.112 0.000 2.381 98 N HA -0.069 4.727 4.740 0.094 0.000 0.241 98 N C 1.345 176.854 175.510 -0.002 0.000 1.279 98 N CA -0.195 52.843 53.050 -0.020 0.000 0.896 98 N CB 0.430 38.928 38.487 0.019 0.000 1.118 98 N HN 0.470 nan 8.380 nan 0.000 0.438 99 K N 0.658 121.080 120.400 0.037 0.000 2.057 99 K HA -0.159 4.218 4.320 0.094 0.000 0.207 99 K C 1.532 178.147 176.600 0.025 0.000 1.049 99 K CA 1.431 57.746 56.287 0.048 0.000 0.931 99 K CB -0.052 32.481 32.500 0.055 0.000 0.714 99 K HN 0.499 nan 8.250 nan 0.000 0.440 100 T N 0.946 115.511 114.554 0.019 0.000 2.708 100 T HA -0.186 4.220 4.350 0.094 0.000 0.266 100 T C 1.614 176.316 174.700 0.003 0.000 1.037 100 T CA 1.713 63.821 62.100 0.013 0.000 1.146 100 T CB -0.175 68.702 68.868 0.015 0.000 0.865 100 T HN 0.462 nan 8.240 nan 0.000 0.435 101 E N 0.094 120.296 120.200 0.003 0.000 2.153 101 E HA -0.141 4.265 4.350 0.094 0.000 0.194 101 E C 1.949 178.529 176.600 -0.033 0.000 0.988 101 E CA 0.794 57.191 56.400 -0.006 0.000 0.811 101 E CB -0.061 29.646 29.700 0.012 0.000 0.746 101 E HN 0.228 nan 8.360 nan 0.000 0.466 102 L N 0.581 121.782 121.223 -0.038 0.000 2.109 102 L HA -0.110 4.287 4.340 0.094 0.000 0.207 102 L C 2.643 179.487 176.870 -0.043 0.000 1.086 102 L CA 1.273 56.076 54.840 -0.061 0.000 0.760 102 L CB -0.758 41.283 42.059 -0.032 0.000 0.910 102 L HN 0.264 nan 8.230 nan 0.000 0.437 103 V N -2.889 117.016 119.914 -0.014 0.000 2.626 103 V HA -0.124 4.052 4.120 0.094 0.000 0.252 103 V C 2.056 178.139 176.094 -0.018 0.000 1.067 103 V CA 1.493 63.788 62.300 -0.007 0.000 1.081 103 V CB -0.895 30.933 31.823 0.008 0.000 0.686 103 V HN 0.369 nan 8.190 nan 0.000 0.468 104 N N 1.591 120.278 118.700 -0.022 0.000 2.520 104 N HA -0.084 4.713 4.740 0.094 0.000 0.185 104 N C 1.834 177.321 175.510 -0.038 0.000 1.068 104 N CA 1.792 54.828 53.050 -0.024 0.000 0.911 104 N CB -0.278 38.197 38.487 -0.019 0.000 0.961 104 N HN 0.879 nan 8.380 nan 0.000 0.446 105 T N -2.471 112.048 114.554 -0.058 0.000 3.081 105 T HA 0.185 4.591 4.350 0.094 0.000 0.250 105 T C 0.861 175.521 174.700 -0.066 0.000 1.100 105 T CA -0.223 61.830 62.100 -0.078 0.000 1.038 105 T CB -0.057 68.731 68.868 -0.133 0.000 0.962 105 T HN -0.022 nan 8.240 nan 0.000 0.516 106 L N 3.307 124.502 121.223 -0.046 0.000 2.540 106 L HA 0.109 4.506 4.340 0.094 0.000 0.276 106 L C 2.105 178.962 176.870 -0.021 0.000 1.212 106 L CA -0.196 54.626 54.840 -0.030 0.000 0.893 106 L CB 0.547 42.599 42.059 -0.011 0.000 1.138 106 L HN 0.393 nan 8.230 nan 0.000 0.491 107 S N 1.045 116.735 115.700 -0.016 0.000 2.368 107 S HA -0.153 4.374 4.470 0.094 0.000 0.225 107 S C 0.718 175.320 174.600 0.003 0.000 1.030 107 S CA 0.844 59.040 58.200 -0.006 0.000 0.999 107 S CB 0.006 63.207 63.200 0.002 0.000 0.844 107 S HN 0.729 nan 8.310 nan 0.000 0.459 108 D N 0.933 121.340 120.400 0.010 0.000 2.464 108 D HA 0.277 4.973 4.640 0.094 0.000 0.243 108 D C 0.422 176.729 176.300 0.012 0.000 1.104 108 D CA -0.386 53.623 54.000 0.014 0.000 0.883 108 D CB 0.997 41.811 40.800 0.024 0.000 1.050 108 D HN 0.074 nan 8.370 nan 0.000 0.524 109 K N 0.765 121.168 120.400 0.006 0.000 2.209 109 K HA -0.107 4.270 4.320 0.094 0.000 0.204 109 K C 1.735 178.341 176.600 0.010 0.000 1.048 109 K CA 0.560 56.850 56.287 0.006 0.000 0.940 109 K CB -0.362 32.139 32.500 0.002 0.000 0.729 109 K HN 0.378 nan 8.250 nan 0.000 0.451 110 S N 1.196 116.903 115.700 0.011 0.000 2.528 110 S HA -0.106 4.421 4.470 0.094 0.000 0.244 110 S C 1.781 176.391 174.600 0.016 0.000 0.982 110 S CA 0.517 58.724 58.200 0.012 0.000 0.953 110 S CB -0.573 62.634 63.200 0.012 0.000 0.754 110 S HN 0.356 nan 8.310 nan 0.000 0.529 111 I N -0.283 120.298 120.570 0.019 0.000 3.111 111 I HA 0.181 4.407 4.170 0.094 0.000 0.272 111 I C 1.790 177.919 176.117 0.021 0.000 1.268 111 I CA 0.635 61.949 61.300 0.024 0.000 1.467 111 I CB 0.005 38.023 38.000 0.030 0.000 1.087 111 I HN 0.351 nan 8.210 nan 0.000 0.467 112 I N 0.696 121.276 120.570 0.018 0.000 2.731 112 I HA -0.099 4.127 4.170 0.094 0.000 0.260 112 I C 0.374 176.499 176.117 0.014 0.000 1.138 112 I CA 0.044 61.354 61.300 0.017 0.000 1.461 112 I CB -0.105 37.905 38.000 0.015 0.000 1.128 112 I HN 0.365 nan 8.210 nan 0.000 0.438 113 N N 1.248 119.955 118.700 0.013 0.000 2.492 113 N HA 0.269 5.065 4.740 0.094 0.000 0.262 113 N C 0.650 176.167 175.510 0.011 0.000 1.202 113 N CA 0.735 53.792 53.050 0.011 0.000 0.926 113 N CB 0.815 39.308 38.487 0.009 0.000 1.078 113 N HN 0.318 nan 8.380 nan 0.000 0.454 114 G N 0.086 108.893 108.800 0.011 0.000 2.218 114 G HA2 -0.187 3.830 3.960 0.094 0.000 0.216 114 G HA3 -0.187 3.830 3.960 0.094 0.000 0.216 114 G C -0.104 174.803 174.900 0.011 0.000 0.994 114 G CA 0.123 45.229 45.100 0.010 0.000 0.637 114 G HN 1.003 nan 8.290 nan 0.000 0.505 115 I N -1.866 118.711 120.570 0.012 0.000 2.828 115 I HA 0.774 5.000 4.170 0.094 0.000 0.302 115 I C -0.779 175.346 176.117 0.013 0.000 1.101 115 I CA -1.520 59.788 61.300 0.012 0.000 1.031 115 I CB 2.084 40.092 38.000 0.013 0.000 1.231 115 I HN -0.025 nan 8.210 nan 0.000 0.427 116 N N 4.368 123.076 118.700 0.013 0.000 2.422 116 N HA 0.335 5.132 4.740 0.094 0.000 0.264 116 N C 0.592 176.111 175.510 0.015 0.000 1.063 116 N CA -0.691 52.367 53.050 0.013 0.000 0.959 116 N CB 1.043 39.536 38.487 0.011 0.000 1.087 116 N HN 0.814 nan 8.380 nan 0.000 0.483 117 I N -0.923 119.657 120.570 0.016 0.000 3.291 117 I HA 0.172 4.398 4.170 0.094 0.000 0.279 117 I C -0.141 175.986 176.117 0.018 0.000 1.294 117 I CA 0.740 62.051 61.300 0.020 0.000 1.428 117 I CB 0.075 38.088 38.000 0.022 0.000 1.070 117 I HN 0.212 nan 8.210 nan 0.000 0.478 118 D N 1.092 121.500 120.400 0.014 0.000 2.398 118 D HA -0.016 4.681 4.640 0.094 0.000 0.210 118 D C 1.726 178.031 176.300 0.007 0.000 1.094 118 D CA 0.258 54.264 54.000 0.009 0.000 0.839 118 D CB 0.365 41.170 40.800 0.009 0.000 0.963 118 D HN 0.470 nan 8.370 nan 0.000 0.506 119 E N 0.901 121.107 120.200 0.010 0.000 2.130 119 E HA -0.183 4.223 4.350 0.094 0.000 0.196 119 E C 0.606 177.212 176.600 0.011 0.000 0.998 119 E CA 1.233 57.639 56.400 0.011 0.000 0.806 119 E CB 0.285 29.994 29.700 0.015 0.000 0.738 119 E HN 0.045 nan 8.360 nan 0.000 0.459 120 D N 0.448 120.854 120.400 0.009 0.000 2.349 120 D HA 0.013 4.709 4.640 0.094 0.000 0.214 120 D C -0.464 175.826 176.300 -0.017 0.000 1.063 120 D CA 0.046 54.049 54.000 0.005 0.000 0.847 120 D CB -0.072 40.738 40.800 0.017 0.000 0.933 120 D HN 0.137 nan 8.370 nan 0.000 0.513 121 D N 1.741 122.130 120.400 -0.017 0.000 2.506 121 D HA 0.053 4.749 4.640 0.094 0.000 0.234 121 D C 0.358 176.643 176.300 -0.026 0.000 1.143 121 D CA 0.916 54.900 54.000 -0.027 0.000 0.871 121 D CB 0.902 41.693 40.800 -0.016 0.000 1.190 121 D HN 0.058 nan 8.370 nan 0.000 0.459 122 E N 0.870 121.049 120.200 -0.036 0.000 2.314 122 E HA 0.227 4.633 4.350 0.094 0.000 0.272 122 E C -0.605 175.977 176.600 -0.030 0.000 0.884 122 E CA -0.690 55.692 56.400 -0.029 0.000 0.753 122 E CB 2.064 31.745 29.700 -0.031 0.000 1.213 122 E HN 0.327 nan 8.360 nan 0.000 0.432 123 E N 1.731 121.918 120.200 -0.022 0.000 2.349 123 E HA 0.298 4.705 4.350 0.094 0.000 0.265 123 E C -0.551 176.036 176.600 -0.023 0.000 1.064 123 E CA -0.400 55.988 56.400 -0.021 0.000 0.886 123 E CB 1.422 31.113 29.700 -0.014 0.000 1.036 123 E HN 0.370 nan 8.360 nan 0.000 0.413 124 I N 1.262 121.817 120.570 -0.024 0.000 2.331 124 I HA 0.240 4.466 4.170 0.094 0.000 0.292 124 I C -0.274 175.833 176.117 -0.016 0.000 0.998 124 I CA -0.394 60.892 61.300 -0.023 0.000 1.267 124 I CB 0.612 38.595 38.000 -0.028 0.000 1.386 124 I HN 0.374 nan 8.210 nan 0.000 0.476 125 K N 8.468 128.859 120.400 -0.014 0.000 2.228 125 K HA 0.329 4.705 4.320 0.094 0.000 0.284 125 K C -0.815 175.780 176.600 -0.010 0.000 1.088 125 K CA -0.012 56.268 56.287 -0.010 0.000 0.941 125 K CB -0.009 32.486 32.500 -0.009 0.000 1.158 125 K HN 0.533 nan 8.250 nan 0.000 0.438 126 I N 2.760 123.325 120.570 -0.009 0.000 2.533 126 I HA 0.194 4.420 4.170 0.094 0.000 0.290 126 I C -0.484 175.630 176.117 -0.005 0.000 1.056 126 I CA -1.132 60.164 61.300 -0.007 0.000 1.057 126 I CB 2.221 40.216 38.000 -0.010 0.000 1.240 126 I HN 0.819 nan 8.210 nan 0.000 0.423 127 Q N 7.015 126.813 119.800 -0.003 0.000 2.283 127 Q HA 0.089 4.486 4.340 0.094 0.000 0.269 127 Q C 0.450 176.449 176.000 -0.002 0.000 1.187 127 Q CA -0.021 55.781 55.803 -0.002 0.000 0.922 127 Q CB 0.643 29.381 28.738 0.000 0.000 1.323 127 Q HN 0.516 nan 8.270 nan 0.000 0.432 128 V N 2.177 122.089 119.914 -0.003 0.000 2.591 128 V HA -0.192 3.985 4.120 0.094 0.000 0.249 128 V C 1.131 177.224 176.094 -0.002 0.000 1.053 128 V CA 1.648 63.946 62.300 -0.003 0.000 1.068 128 V CB -0.212 31.609 31.823 -0.004 0.000 0.689 128 V HN 0.556 nan 8.190 nan 0.000 0.462 129 D N 0.560 120.960 120.400 -0.001 0.000 2.085 129 D HA -0.099 4.597 4.640 0.094 0.000 0.199 129 D C 1.326 177.627 176.300 0.002 0.000 0.981 129 D CA 1.258 55.258 54.000 0.000 0.000 0.834 129 D CB -0.457 40.344 40.800 0.000 0.000 0.992 129 D HN 0.420 nan 8.370 nan 0.000 0.457 130 D N 1.213 121.615 120.400 0.002 0.000 2.490 130 D HA 0.019 4.715 4.640 0.094 0.000 0.255 130 D C 0.452 176.755 176.300 0.006 0.000 1.248 130 D CA 0.304 54.306 54.000 0.004 0.000 0.887 130 D CB -0.885 39.917 40.800 0.004 0.000 0.978 130 D HN 0.180 nan 8.370 nan 0.000 0.491 131 K N 2.161 122.563 120.400 0.004 0.000 2.351 131 K HA 0.080 4.457 4.320 0.094 0.000 0.287 131 K C 0.298 176.903 176.600 0.008 0.000 1.068 131 K CA -0.364 55.925 56.287 0.003 0.000 0.998 131 K CB -0.256 32.243 32.500 -0.002 0.000 0.968 131 K HN 0.226 nan 8.250 nan 0.000 0.464 132 D N 0.957 121.367 120.400 0.016 0.000 2.478 132 D HA -0.003 4.693 4.640 0.094 0.000 0.274 132 D C 1.002 177.321 176.300 0.032 0.000 1.234 132 D CA -0.063 53.952 54.000 0.025 0.000 1.069 132 D CB 0.582 41.402 40.800 0.032 0.000 1.113 132 D HN 0.454 nan 8.370 nan 0.000 0.571 133 E N -0.480 119.751 120.200 0.052 0.000 2.478 133 E HA -0.157 4.250 4.350 0.094 0.000 0.198 133 E C 0.404 177.078 176.600 0.123 0.000 1.046 133 E CA 0.582 57.026 56.400 0.073 0.000 0.870 133 E CB -0.864 28.894 29.700 0.098 0.000 0.818 133 E HN 0.559 nan 8.360 nan 0.000 0.527 134 N N 0.388 119.168 118.700 0.134 0.000 2.373 134 N HA 0.053 4.849 4.740 0.094 0.000 0.181 134 N C 1.258 176.841 175.510 0.121 0.000 1.082 134 N CA 0.247 53.438 53.050 0.235 0.000 0.885 134 N CB 0.281 38.872 38.487 0.174 0.000 0.977 134 N HN 0.023 nan 8.380 nan 0.000 0.462 135 S N 1.720 117.437 115.700 0.029 0.000 2.365 135 S HA -0.176 4.351 4.470 0.094 0.000 0.225 135 S C 1.896 176.456 174.600 -0.067 0.000 1.039 135 S CA 0.838 59.032 58.200 -0.010 0.000 1.033 135 S CB -0.200 62.990 63.200 -0.018 0.000 0.887 135 S HN 0.360 nan 8.310 nan 0.000 0.447 136 I N 0.430 120.895 120.570 -0.175 0.000 2.151 136 I HA -0.306 3.921 4.170 0.094 0.000 0.243 136 I C 1.938 177.887 176.117 -0.281 0.000 1.080 136 I CA 1.754 62.891 61.300 -0.273 0.000 1.339 136 I CB -0.178 37.576 38.000 -0.411 0.000 1.039 136 I HN 0.258 nan 8.210 nan 0.000 0.409 137 Y N 0.831 121.127 120.300 -0.005 0.000 2.128 137 Y HA -0.244 4.363 4.550 0.094 0.000 0.284 137 Y C 2.371 178.239 175.900 -0.053 0.000 1.154 137 Y CA 1.569 59.644 58.100 -0.042 0.000 1.149 137 Y CB -0.982 37.449 38.460 -0.048 0.000 0.976 137 Y HN 0.146 nan 8.280 nan 0.000 0.505 138 L N -1.002 120.275 121.223 0.090 0.000 2.012 138 L HA -0.239 4.157 4.340 0.094 0.000 0.210 138 L C 2.228 179.086 176.870 -0.021 0.000 1.073 138 L CA 1.237 56.093 54.840 0.026 0.000 0.748 138 L CB -0.651 41.421 42.059 0.022 0.000 0.891 138 L HN 0.162 nan 8.230 nan 0.000 0.431 139 I N -0.906 119.643 120.570 -0.034 0.000 2.286 139 I HA -0.269 3.957 4.170 0.094 0.000 0.248 139 I C 2.194 178.271 176.117 -0.067 0.000 1.115 139 I CA 1.171 62.442 61.300 -0.048 0.000 1.392 139 I CB -0.323 37.650 38.000 -0.045 0.000 1.065 139 I HN 0.103 nan 8.210 nan 0.000 0.418 140 L N -0.219 120.963 121.223 -0.069 0.000 2.093 140 L HA -0.127 4.269 4.340 0.094 0.000 0.208 140 L C 2.282 179.042 176.870 -0.183 0.000 1.085 140 L CA 1.726 56.514 54.840 -0.087 0.000 0.755 140 L CB -0.639 41.395 42.059 -0.041 0.000 0.904 140 L HN 0.198 nan 8.230 nan 0.000 0.435 141 I N -1.260 119.226 120.570 -0.140 0.000 2.439 141 I HA -0.229 3.998 4.170 0.094 0.000 0.251 141 I C 2.458 178.455 176.117 -0.201 0.000 1.139 141 I CA 0.891 62.079 61.300 -0.187 0.000 1.438 141 I CB -0.376 37.566 38.000 -0.098 0.000 1.085 141 I HN 0.194 nan 8.210 nan 0.000 0.427 142 A N 0.759 123.494 122.820 -0.141 0.000 1.898 142 A HA -0.237 4.140 4.320 0.094 0.000 0.216 142 A C 2.384 179.872 177.584 -0.159 0.000 1.181 142 A CA 1.617 53.579 52.037 -0.126 0.000 0.620 142 A CB -0.458 18.494 19.000 -0.081 0.000 0.819 142 A HN 0.290 nan 8.150 nan 0.000 0.442 143 K N -0.285 120.016 120.400 -0.164 0.000 2.032 143 K HA -0.142 4.234 4.320 0.094 0.000 0.209 143 K C 2.106 178.547 176.600 -0.266 0.000 1.048 143 K CA 1.335 57.541 56.287 -0.134 0.000 0.927 143 K CB -0.314 32.156 32.500 -0.051 0.000 0.712 143 K HN 0.382 nan 8.250 nan 0.000 0.441 144 A N 0.957 123.391 122.820 -0.644 0.000 2.015 144 A HA -0.117 4.259 4.320 0.094 0.000 0.219 144 A C 1.952 179.293 177.584 -0.404 0.000 1.163 144 A CA 1.026 52.487 52.037 -0.959 0.000 0.646 144 A CB -0.408 17.805 19.000 -1.311 0.000 0.806 144 A HN 0.383 nan 8.150 nan 0.000 0.448 145 L N 0.167 121.208 121.223 -0.304 0.000 2.109 145 L HA -0.082 4.314 4.340 0.094 0.000 0.207 145 L C 1.762 178.456 176.870 -0.294 0.000 1.086 145 L CA 1.942 56.622 54.840 -0.267 0.000 0.760 145 L CB -0.724 41.215 42.059 -0.200 0.000 0.910 145 L HN 0.287 nan 8.230 nan 0.000 0.437 146 N N -0.419 118.162 118.700 -0.197 0.000 2.188 146 N HA -0.214 4.583 4.740 0.094 0.000 0.184 146 N C 1.831 177.286 175.510 -0.093 0.000 1.018 146 N CA 1.275 54.241 53.050 -0.139 0.000 0.858 146 N CB -0.166 38.277 38.487 -0.074 0.000 0.989 146 N HN 0.447 nan 8.380 nan 0.000 0.426 147 Q N 0.924 120.705 119.800 -0.032 0.000 2.084 147 Q HA 0.051 4.448 4.340 0.094 0.000 0.202 147 Q C 1.867 177.895 176.000 0.046 0.000 0.978 147 Q CA 1.467 57.322 55.803 0.087 0.000 0.844 147 Q CB -0.310 28.612 28.738 0.307 0.000 0.898 147 Q HN 0.172 nan 8.270 nan 0.000 0.426 148 S N 0.183 115.849 115.700 -0.056 0.000 2.368 148 S HA -0.138 4.389 4.470 0.094 0.000 0.225 148 S C 1.795 176.285 174.600 -0.183 0.000 1.030 148 S CA 1.311 59.472 58.200 -0.066 0.000 0.999 148 S CB -0.241 62.856 63.200 -0.172 0.000 0.844 148 S HN 0.416 nan 8.310 nan 0.000 0.459 149 R N 0.384 120.606 120.500 -0.464 0.000 2.096 149 R HA -0.046 4.351 4.340 0.094 0.000 0.235 149 R C 2.324 178.659 176.300 0.057 0.000 1.127 149 R CA 1.105 57.017 56.100 -0.314 0.000 0.968 149 R CB -0.571 29.545 30.300 -0.306 0.000 0.861 149 R HN 0.300 nan 8.270 nan 0.000 0.440 150 L N 1.539 122.780 121.223 0.031 0.000 2.027 150 L HA -0.109 4.288 4.340 0.094 0.000 0.206 150 L C 1.948 178.896 176.870 0.130 0.000 1.074 150 L CA 1.860 56.745 54.840 0.076 0.000 0.745 150 L CB -0.365 41.728 42.059 0.056 0.000 0.898 150 L HN 0.019 nan 8.230 nan 0.000 0.433 151 E N -0.645 119.654 120.200 0.166 0.000 2.110 151 E HA -0.246 4.160 4.350 0.094 0.000 0.193 151 E C 2.112 178.887 176.600 0.292 0.000 0.988 151 E CA 1.268 57.789 56.400 0.202 0.000 0.804 151 E CB -0.563 29.271 29.700 0.222 0.000 0.745 151 E HN 0.539 nan 8.360 nan 0.000 0.458 152 F N 2.679 122.761 119.950 0.219 0.000 2.102 152 F HA -0.213 4.369 4.527 0.092 0.000 0.298 152 F C 2.354 178.270 175.800 0.195 0.000 1.105 152 F CA 1.653 59.827 58.000 0.289 0.000 1.239 152 F CB -0.306 38.971 39.000 0.463 0.000 0.991 152 F HN -0.120 nan 8.300 nan 0.000 0.474 153 K N 0.838 121.277 120.400 0.064 0.000 2.020 153 K HA -0.178 4.198 4.320 0.094 0.000 0.212 153 K C 2.096 178.665 176.600 -0.051 0.000 1.050 153 K CA 2.287 58.526 56.287 -0.080 0.000 0.929 153 K CB -0.865 31.646 32.500 0.017 0.000 0.714 153 K HN 0.457 nan 8.250 nan 0.000 0.443 154 L N -0.030 121.209 121.223 0.027 0.000 2.046 154 L HA -0.145 4.251 4.340 0.094 0.000 0.208 154 L C 2.564 179.453 176.870 0.031 0.000 1.077 154 L CA 1.352 56.212 54.840 0.033 0.000 0.747 154 L CB -0.849 41.242 42.059 0.053 0.000 0.896 154 L HN 0.337 nan 8.230 nan 0.000 0.432 155 A N 0.407 123.260 122.820 0.055 0.000 1.933 155 A HA -0.198 4.178 4.320 0.094 0.000 0.218 155 A C 2.394 179.994 177.584 0.027 0.000 1.175 155 A CA 1.457 53.530 52.037 0.059 0.000 0.628 155 A CB -0.444 18.647 19.000 0.153 0.000 0.814 155 A HN 0.349 nan 8.150 nan 0.000 0.444 156 R N -0.581 119.876 120.500 -0.071 0.000 2.092 156 R HA -0.061 4.336 4.340 0.094 0.000 0.231 156 R C 1.857 178.153 176.300 -0.006 0.000 1.119 156 R CA 1.219 57.267 56.100 -0.087 0.000 0.970 156 R CB -0.400 29.737 30.300 -0.272 0.000 0.864 156 R HN 0.426 nan 8.270 nan 0.000 0.440 157 I N 1.246 121.812 120.570 -0.005 0.000 2.099 157 I HA -0.266 3.960 4.170 0.094 0.000 0.239 157 I C 2.413 178.575 176.117 0.074 0.000 1.066 157 I CA 1.568 62.886 61.300 0.029 0.000 1.324 157 I CB -1.238 36.777 38.000 0.026 0.000 1.037 157 I HN 0.251 nan 8.210 nan 0.000 0.401 158 E N 0.940 121.190 120.200 0.084 0.000 2.077 158 E HA -0.203 4.204 4.350 0.094 0.000 0.193 158 E C 2.419 179.136 176.600 0.196 0.000 0.989 158 E CA 1.085 57.564 56.400 0.133 0.000 0.800 158 E CB -0.084 29.685 29.700 0.116 0.000 0.746 158 E HN 0.428 nan 8.360 nan 0.000 0.452 159 L N 0.283 121.611 121.223 0.175 0.000 2.141 159 L HA -0.136 4.260 4.340 0.094 0.000 0.209 159 L C 2.609 179.704 176.870 0.376 0.000 1.094 159 L CA 0.869 55.884 54.840 0.290 0.000 0.763 159 L CB -0.195 42.015 42.059 0.252 0.000 0.908 159 L HN 0.099 nan 8.230 nan 0.000 0.437 160 S N 0.051 115.889 115.700 0.231 0.000 2.383 160 S HA -0.165 4.362 4.470 0.094 0.000 0.227 160 S C 1.897 176.604 174.600 0.179 0.000 1.026 160 S CA 1.487 59.804 58.200 0.195 0.000 0.981 160 S CB -0.082 63.180 63.200 0.103 0.000 0.818 160 S HN 0.498 nan 8.310 nan 0.000 0.472 161 K N 0.164 120.661 120.400 0.161 0.000 2.217 161 K HA -0.090 4.286 4.320 0.094 0.000 0.202 161 K C 1.980 178.654 176.600 0.122 0.000 1.051 161 K CA 1.114 57.473 56.287 0.119 0.000 0.952 161 K CB -0.431 32.128 32.500 0.099 0.000 0.736 161 K HN 0.402 nan 8.250 nan 0.000 0.453 162 Y N 0.753 121.091 120.300 0.064 0.000 2.184 162 Y HA -0.143 4.463 4.550 0.094 0.000 0.290 162 Y C 1.177 177.013 175.900 -0.108 0.000 1.129 162 Y CA 1.305 59.390 58.100 -0.026 0.000 1.144 162 Y CB -0.134 38.337 38.460 0.017 0.000 0.995 162 Y HN 0.002 nan 8.280 nan 0.000 0.513 163 Y N 1.188 121.489 120.300 0.002 0.000 2.511 163 Y HA 0.066 4.670 4.550 0.089 0.000 0.279 163 Y C 0.858 176.715 175.900 -0.072 0.000 1.157 163 Y CA 0.715 58.761 58.100 -0.092 0.000 1.300 163 Y CB -0.654 37.856 38.460 0.084 0.000 1.052 163 Y HN 0.249 nan 8.280 nan 0.000 0.529 164 N N 1.457 120.199 118.700 0.069 0.000 2.608 164 N HA -0.233 4.563 4.740 0.094 0.000 0.273 164 N C -0.852 174.701 175.510 0.071 0.000 1.133 164 N CA 1.221 54.296 53.050 0.043 0.000 0.726 164 N CB -0.705 37.777 38.487 -0.008 0.000 0.890 164 N HN 0.350 nan 8.380 nan 0.000 0.548 165 T N 1.296 115.904 114.554 0.090 0.000 3.758 165 T HA 0.051 4.457 4.350 0.094 0.000 0.443 165 T C -1.317 173.425 174.700 0.069 0.000 1.245 165 T CA -0.622 61.519 62.100 0.068 0.000 1.066 165 T CB -0.031 68.873 68.868 0.060 0.000 1.371 165 T HN 0.444 nan 8.240 nan 0.000 0.434 166 N N 4.010 122.735 118.700 0.043 0.000 2.365 166 N HA 0.438 5.234 4.740 0.094 0.000 0.265 166 N C -0.025 175.498 175.510 0.020 0.000 1.288 166 N CA 0.320 53.388 53.050 0.031 0.000 0.869 166 N CB 0.285 38.782 38.487 0.017 0.000 1.071 166 N HN 0.517 nan 8.380 nan 0.000 0.480 167 L N 0.000 121.235 121.223 0.019 0.000 2.949 167 L HA 0.000 4.396 4.340 0.094 0.000 0.249 167 L CA 0.000 54.843 54.840 0.005 0.000 0.813 167 L CB 0.000 42.072 42.059 0.022 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502