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 2zkq_1_b DATA FIRST_RESID 12 DATA SEQUENCE EDVLKFLAAG THLGGTNLDF QMEQYIYKRK SDGIYIINLK RTWEKLLLAA DATA SEQUENCE RAIVAIENPA DVSVISSRNT GQRAVLKFAA ATGATPIAGR FTPGXFTNQI DATA SEQUENCE QAAFREPRLL VVTDPRADHQ PLTEASYVNL PTIALCNTDS PLRYVDIAIP DATA SEQUENCE CNNKGAHSVG LMWWMLAREV LRMRGTISRE HPWEVMPDLY FYR 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.460 176.600 -0.233 0.000 1.382 12 E CA 0.000 56.216 56.400 -0.306 0.000 0.976 12 E CB 0.000 29.586 29.700 -0.190 0.000 0.812 13 D N 2.077 122.380 120.400 -0.161 0.000 2.423 13 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 13 D C 1.372 177.659 176.300 -0.021 0.000 1.142 13 D CA 0.422 54.372 54.000 -0.083 0.000 0.884 13 D CB 1.348 42.109 40.800 -0.066 0.000 1.199 13 D HN 0.335 nan 8.370 nan 0.000 0.438 14 V N 0.767 120.711 119.914 0.050 0.000 2.407 14 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 14 V C 2.173 178.343 176.094 0.127 0.000 1.055 14 V CA 1.173 63.561 62.300 0.147 0.000 1.049 14 V CB -0.803 31.044 31.823 0.041 0.000 0.662 14 V HN 0.488 nan 8.190 nan 0.000 0.455 15 L N -0.702 120.538 121.223 0.030 0.000 2.131 15 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 15 L C 2.774 179.642 176.870 -0.004 0.000 1.092 15 L CA 1.708 56.551 54.840 0.004 0.000 0.759 15 L CB -0.663 41.383 42.059 -0.022 0.000 0.903 15 L HN 0.294 nan 8.230 nan 0.000 0.435 16 K N 0.143 120.511 120.400 -0.053 0.000 2.063 16 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 16 K C 1.796 178.342 176.600 -0.090 0.000 1.048 16 K CA 1.612 57.827 56.287 -0.120 0.000 0.928 16 K CB -0.515 31.846 32.500 -0.232 0.000 0.713 16 K HN 0.042 nan 8.250 nan 0.000 0.442 17 F N 0.546 120.516 119.950 0.033 0.000 2.102 17 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 17 F C 1.962 177.840 175.800 0.130 0.000 1.105 17 F CA 1.116 59.171 58.000 0.092 0.000 1.239 17 F CB -0.488 38.564 39.000 0.086 0.000 0.991 17 F HN -0.079 nan 8.300 nan 0.000 0.474 18 L N -0.596 120.788 121.223 0.269 0.000 2.046 18 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 18 L C 2.725 179.717 176.870 0.204 0.000 1.077 18 L CA 1.201 56.157 54.840 0.193 0.000 0.747 18 L CB -1.049 40.987 42.059 -0.038 0.000 0.896 18 L HN 0.154 nan 8.230 nan 0.000 0.432 19 A N 0.005 122.848 122.820 0.039 0.000 1.933 19 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 19 A C 2.512 179.963 177.584 -0.221 0.000 1.175 19 A CA 1.742 53.726 52.037 -0.089 0.000 0.628 19 A CB -0.677 18.225 19.000 -0.164 0.000 0.814 19 A HN 0.422 nan 8.150 nan 0.000 0.444 20 A N -1.730 120.990 122.820 -0.167 0.000 1.972 20 A HA 0.295 4.615 4.320 -0.000 0.000 0.219 20 A C 2.097 179.693 177.584 0.021 0.000 1.169 20 A CA 1.795 53.761 52.037 -0.119 0.000 0.635 20 A CB -1.035 18.100 19.000 0.226 0.000 0.810 20 A HN 2.028 nan 8.150 nan 0.000 0.446 21 G N -2.392 106.451 108.800 0.072 0.000 2.132 21 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.228 21 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.228 21 G C 0.834 175.636 174.900 -0.163 0.000 1.000 21 G CA 1.334 46.335 45.100 -0.164 0.000 0.693 21 G HN 0.873 nan 8.290 nan 0.000 0.515 22 T N 0.099 114.714 114.554 0.102 0.000 2.833 22 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 22 T C 2.188 176.943 174.700 0.093 0.000 1.054 22 T CA 2.463 64.658 62.100 0.158 0.000 1.135 22 T CB -0.264 68.794 68.868 0.318 0.000 0.869 22 T HN 0.974 nan 8.240 nan 0.000 0.466 23 H N -0.289 118.854 119.070 0.122 0.000 2.457 23 H HA 0.182 4.738 4.556 -0.000 0.000 0.294 23 H C 0.917 176.304 175.328 0.099 0.000 1.064 23 H CA 0.292 56.399 56.048 0.099 0.000 1.330 23 H CB -0.552 29.262 29.762 0.086 0.000 1.395 23 H HN 0.328 nan 8.280 nan 0.000 0.541 24 L N 2.460 123.451 121.223 -0.387 0.000 2.433 24 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 24 L C 0.787 177.643 176.870 -0.023 0.000 1.128 24 L CA 0.234 54.966 54.840 -0.181 0.000 0.875 24 L CB 0.391 42.301 42.059 -0.249 0.000 1.171 24 L HN 0.453 nan 8.230 nan 0.000 0.463 25 G N 3.140 111.976 108.800 0.060 0.000 2.773 25 G HA2 0.695 4.655 3.960 -0.000 0.000 0.186 25 G HA3 0.695 4.655 3.960 -0.000 0.000 0.186 25 G C -0.254 174.701 174.900 0.092 0.000 1.411 25 G CA -0.232 44.926 45.100 0.097 0.000 1.054 25 G HN 0.941 nan 8.290 nan 0.000 0.579 26 G N -2.585 106.301 108.800 0.142 0.000 3.140 26 G HA2 0.415 4.375 3.960 -0.000 0.000 0.271 26 G HA3 0.415 4.375 3.960 -0.000 0.000 0.271 26 G C 0.672 175.696 174.900 0.207 0.000 1.370 26 G CA 0.830 46.005 45.100 0.124 0.000 1.014 26 G HN 0.582 nan 8.290 nan 0.000 0.541 27 T N -0.417 114.227 114.554 0.150 0.000 2.915 27 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 27 T C 0.708 175.621 174.700 0.355 0.000 1.071 27 T CA 0.796 62.999 62.100 0.172 0.000 1.132 27 T CB -0.497 68.425 68.868 0.091 0.000 0.878 27 T HN 0.308 nan 8.240 nan 0.000 0.479 28 N N 0.990 119.828 118.700 0.230 0.000 2.466 28 N HA 0.503 5.243 4.740 -0.000 0.000 0.294 28 N C -1.084 174.428 175.510 0.003 0.000 1.129 28 N CA -0.367 52.762 53.050 0.132 0.000 0.931 28 N CB 1.589 40.117 38.487 0.067 0.000 1.193 28 N HN 0.285 nan 8.380 nan 0.000 0.500 29 L N 0.737 121.868 121.223 -0.154 0.000 2.365 29 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 29 L C -0.201 176.598 176.870 -0.119 0.000 1.000 29 L CA -0.758 53.916 54.840 -0.277 0.000 0.819 29 L CB 2.036 43.781 42.059 -0.523 0.000 1.284 29 L HN 0.278 nan 8.230 nan 0.000 0.418 30 D N 0.380 120.737 120.400 -0.072 0.000 2.414 30 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 30 D C 0.339 176.644 176.300 0.008 0.000 1.008 30 D CA -0.478 53.525 54.000 0.004 0.000 1.001 30 D CB 2.585 43.410 40.800 0.042 0.000 1.277 30 D HN 0.347 nan 8.370 nan 0.000 0.538 31 F N 1.425 121.352 119.950 -0.038 0.000 2.134 31 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 31 F C 2.531 178.313 175.800 -0.029 0.000 1.097 31 F CA 1.847 59.822 58.000 -0.040 0.000 1.264 31 F CB 0.119 39.099 39.000 -0.033 0.000 1.001 31 F HN 0.332 nan 8.300 nan 0.000 0.479 32 Q N -0.208 119.654 119.800 0.104 0.000 2.167 32 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 32 Q C 1.873 177.862 176.000 -0.019 0.000 0.970 32 Q CA 2.022 57.857 55.803 0.053 0.000 0.855 32 Q CB -0.895 27.927 28.738 0.140 0.000 0.911 32 Q HN 0.464 nan 8.270 nan 0.000 0.438 33 M N 0.838 120.445 119.600 0.011 0.000 2.394 33 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 33 M C 1.869 178.143 176.300 -0.044 0.000 1.073 33 M CA 1.451 56.812 55.300 0.102 0.000 1.111 33 M CB -0.168 32.464 32.600 0.053 0.000 1.401 33 M HN 0.473 nan 8.290 nan 0.000 0.448 34 E N -0.491 119.558 120.200 -0.251 0.000 2.130 34 E HA -0.339 4.011 4.350 -0.000 0.000 0.196 34 E C 1.893 178.313 176.600 -0.301 0.000 0.998 34 E CA 1.731 57.953 56.400 -0.297 0.000 0.806 34 E CB -0.093 29.344 29.700 -0.438 0.000 0.738 34 E HN 0.634 nan 8.360 nan 0.000 0.459 35 Q N -0.281 119.240 119.800 -0.466 0.000 2.096 35 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 35 Q C 1.606 177.315 176.000 -0.485 0.000 0.982 35 Q CA 1.965 57.442 55.803 -0.544 0.000 0.850 35 Q CB -0.405 27.841 28.738 -0.819 0.000 0.901 35 Q HN 0.442 nan 8.270 nan 0.000 0.422 36 Y N -0.259 120.011 120.300 -0.050 0.000 2.373 36 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 36 Y C 0.477 176.395 175.900 0.030 0.000 1.129 36 Y CA 0.021 58.117 58.100 -0.006 0.000 1.226 36 Y CB -0.089 38.367 38.460 -0.006 0.000 1.000 36 Y HN 0.032 nan 8.280 nan 0.000 0.549 37 I N 0.424 121.059 120.570 0.108 0.000 2.452 37 I HA -0.121 4.049 4.170 -0.000 0.000 0.287 37 I C 1.166 177.358 176.117 0.125 0.000 1.079 37 I CA -0.091 61.280 61.300 0.118 0.000 1.387 37 I CB 0.480 38.504 38.000 0.041 0.000 1.404 37 I HN 0.095 nan 8.210 nan 0.000 0.522 38 Y N 8.762 129.105 120.300 0.072 0.000 2.220 38 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 38 Y C 0.878 176.812 175.900 0.058 0.000 1.129 38 Y CA 1.083 59.213 58.100 0.050 0.000 1.161 38 Y CB 0.175 38.663 38.460 0.047 0.000 0.997 38 Y HN 0.622 nan 8.280 nan 0.000 0.522 39 K N -1.401 118.932 120.400 -0.112 0.000 2.670 39 K HA 0.326 4.646 4.320 -0.000 0.000 0.289 39 K C -1.524 175.119 176.600 0.071 0.000 1.045 39 K CA -1.119 55.061 56.287 -0.179 0.000 0.834 39 K CB 1.354 33.648 32.500 -0.342 0.000 1.531 39 K HN -0.030 nan 8.250 nan 0.000 0.376 40 R N 1.200 121.725 120.500 0.041 0.000 2.637 40 R HA 0.376 4.716 4.340 -0.000 0.000 0.291 40 R C -0.958 175.278 176.300 -0.107 0.000 0.963 40 R CA -0.744 55.330 56.100 -0.044 0.000 0.901 40 R CB 1.579 31.846 30.300 -0.054 0.000 1.160 40 R HN 0.607 nan 8.270 nan 0.000 0.457 41 K N 1.002 121.302 120.400 -0.166 0.000 2.090 41 K HA 0.194 4.514 4.320 -0.000 0.000 0.250 41 K C 0.902 177.432 176.600 -0.116 0.000 1.004 41 K CA -0.450 55.779 56.287 -0.096 0.000 0.919 41 K CB 1.223 33.687 32.500 -0.061 0.000 1.045 41 K HN 0.545 nan 8.250 nan 0.000 0.471 42 S N 1.523 117.184 115.700 -0.066 0.000 2.399 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 42 S C 1.315 175.875 174.600 -0.066 0.000 1.022 42 S CA 1.732 59.899 58.200 -0.056 0.000 0.983 42 S CB -0.303 62.878 63.200 -0.031 0.000 0.803 42 S HN 0.768 nan 8.310 nan 0.000 0.480 43 D N 0.671 121.030 120.400 -0.068 0.000 2.264 43 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 43 D C 1.380 177.620 176.300 -0.101 0.000 0.966 43 D CA 1.134 55.095 54.000 -0.064 0.000 0.864 43 D CB -0.698 40.075 40.800 -0.045 0.000 0.933 43 D HN 0.479 nan 8.370 nan 0.000 0.499 44 G N -0.433 108.261 108.800 -0.178 0.000 2.184 44 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 44 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 44 G C -0.116 174.519 174.900 -0.441 0.000 0.995 44 G CA 0.013 44.953 45.100 -0.267 0.000 0.651 44 G HN 0.294 nan 8.290 nan 0.000 0.511 45 I N 1.469 121.849 120.570 -0.317 0.000 2.396 45 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 45 I C 0.343 176.249 176.117 -0.353 0.000 0.999 45 I CA -1.519 59.621 61.300 -0.266 0.000 1.310 45 I CB 0.529 38.482 38.000 -0.078 0.000 1.404 45 I HN 0.101 nan 8.210 nan 0.000 0.496 46 Y N 5.775 126.097 120.300 0.036 0.000 2.299 46 Y HA 0.451 5.001 4.550 -0.000 0.000 0.326 46 Y C 0.195 176.138 175.900 0.071 0.000 1.164 46 Y CA -0.340 57.785 58.100 0.042 0.000 1.234 46 Y CB 0.845 39.325 38.460 0.033 0.000 1.219 46 Y HN 0.371 nan 8.280 nan 0.000 0.497 47 I N 3.784 124.500 120.570 0.243 0.000 2.460 47 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 47 I C -0.725 175.538 176.117 0.242 0.000 0.989 47 I CA -0.862 60.577 61.300 0.232 0.000 1.173 47 I CB 0.872 39.015 38.000 0.237 0.000 1.338 47 I HN 0.619 nan 8.210 nan 0.000 0.456 48 I N 6.711 127.417 120.570 0.226 0.000 2.566 48 I HA 0.310 4.480 4.170 -0.000 0.000 0.303 48 I C -0.015 176.217 176.117 0.192 0.000 0.983 48 I CA -0.621 60.799 61.300 0.201 0.000 1.235 48 I CB 0.853 38.947 38.000 0.156 0.000 1.386 48 I HN 0.602 nan 8.210 nan 0.000 0.494 49 N N 6.338 125.143 118.700 0.175 0.000 2.408 49 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 49 N C 0.668 176.201 175.510 0.038 0.000 1.064 49 N CA -0.630 52.484 53.050 0.107 0.000 0.952 49 N CB 0.958 39.515 38.487 0.116 0.000 1.093 49 N HN 0.598 nan 8.380 nan 0.000 0.490 50 L N 3.993 125.192 121.223 -0.041 0.000 2.141 50 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 50 L C 2.374 179.136 176.870 -0.180 0.000 1.094 50 L CA 1.446 56.183 54.840 -0.173 0.000 0.763 50 L CB -1.016 40.883 42.059 -0.267 0.000 0.908 50 L HN 0.690 nan 8.230 nan 0.000 0.437 51 K N 0.401 120.745 120.400 -0.092 0.000 2.026 51 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 51 K C 2.268 178.887 176.600 0.033 0.000 1.048 51 K CA 1.264 57.535 56.287 -0.027 0.000 0.929 51 K CB 0.064 32.553 32.500 -0.017 0.000 0.713 51 K HN 0.187 nan 8.250 nan 0.000 0.439 52 R N -0.299 120.228 120.500 0.045 0.000 2.092 52 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 52 R C 2.491 178.816 176.300 0.042 0.000 1.119 52 R CA 1.648 57.799 56.100 0.086 0.000 0.970 52 R CB -0.591 29.832 30.300 0.206 0.000 0.864 52 R HN 0.300 nan 8.270 nan 0.000 0.440 53 T N 0.342 114.903 114.554 0.011 0.000 2.746 53 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 53 T C 1.367 176.086 174.700 0.032 0.000 1.039 53 T CA 1.067 63.164 62.100 -0.004 0.000 1.142 53 T CB -0.180 68.690 68.868 0.002 0.000 0.866 53 T HN 0.511 nan 8.240 nan 0.000 0.444 54 W N 2.323 123.520 121.300 -0.172 0.000 2.358 54 W HA -0.157 4.503 4.660 0.000 0.000 0.303 54 W C 2.092 178.593 176.519 -0.030 0.000 1.208 54 W CA 1.711 59.001 57.345 -0.092 0.000 1.274 54 W CB -0.152 29.225 29.460 -0.138 0.000 1.138 54 W HN 0.613 nan 8.180 nan 0.000 0.515 55 E N 0.457 120.607 120.200 -0.083 0.000 2.077 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 55 E C 1.920 178.394 176.600 -0.210 0.000 0.989 55 E CA 0.974 57.273 56.400 -0.169 0.000 0.800 55 E CB -0.652 29.028 29.700 -0.034 0.000 0.746 55 E HN 0.031 nan 8.360 nan 0.000 0.452 56 K N 0.999 121.315 120.400 -0.140 0.000 2.097 56 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 56 K C 2.298 178.783 176.600 -0.191 0.000 1.049 56 K CA 0.804 57.010 56.287 -0.135 0.000 0.933 56 K CB -0.523 31.911 32.500 -0.111 0.000 0.717 56 K HN 0.289 nan 8.250 nan 0.000 0.442 57 L N 1.624 122.704 121.223 -0.238 0.000 2.046 57 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 57 L C 2.186 178.830 176.870 -0.377 0.000 1.077 57 L CA 1.035 55.716 54.840 -0.266 0.000 0.747 57 L CB -0.271 41.659 42.059 -0.214 0.000 0.896 57 L HN 0.077 nan 8.230 nan 0.000 0.432 58 L N -1.641 119.252 121.223 -0.550 0.000 2.093 58 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 58 L C 2.319 179.021 176.870 -0.282 0.000 1.085 58 L CA 1.554 56.109 54.840 -0.476 0.000 0.755 58 L CB -1.491 40.238 42.059 -0.550 0.000 0.904 58 L HN 0.192 nan 8.230 nan 0.000 0.435 59 L N 0.779 121.863 121.223 -0.232 0.000 2.046 59 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 59 L C 2.629 179.414 176.870 -0.143 0.000 1.077 59 L CA 1.974 56.721 54.840 -0.155 0.000 0.747 59 L CB -1.138 40.850 42.059 -0.118 0.000 0.896 59 L HN 0.321 nan 8.230 nan 0.000 0.432 60 A N -0.440 122.285 122.820 -0.158 0.000 1.902 60 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 60 A C 2.458 179.956 177.584 -0.142 0.000 1.181 60 A CA 1.828 53.778 52.037 -0.146 0.000 0.623 60 A CB -1.188 17.711 19.000 -0.168 0.000 0.818 60 A HN 0.590 nan 8.150 nan 0.000 0.443 61 A N -0.417 122.304 122.820 -0.164 0.000 1.902 61 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 61 A C 2.257 179.771 177.584 -0.115 0.000 1.181 61 A CA 1.790 53.742 52.037 -0.143 0.000 0.623 61 A CB -0.480 18.410 19.000 -0.184 0.000 0.818 61 A HN 0.545 nan 8.150 nan 0.000 0.443 62 R N -0.585 119.843 120.500 -0.120 0.000 2.075 62 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 62 R C 2.344 178.599 176.300 -0.075 0.000 1.126 62 R CA 1.321 57.365 56.100 -0.093 0.000 0.963 62 R CB -0.373 29.872 30.300 -0.092 0.000 0.858 62 R HN 0.461 nan 8.270 nan 0.000 0.435 63 A N 1.045 123.817 122.820 -0.080 0.000 1.877 63 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 63 A C 2.146 179.696 177.584 -0.057 0.000 1.186 63 A CA 1.490 53.487 52.037 -0.066 0.000 0.620 63 A CB -0.604 18.353 19.000 -0.071 0.000 0.822 63 A HN 0.492 nan 8.150 nan 0.000 0.443 64 I N -0.262 120.271 120.570 -0.062 0.000 2.394 64 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 64 I C 2.006 178.106 176.117 -0.029 0.000 1.136 64 I CA 1.061 62.336 61.300 -0.041 0.000 1.425 64 I CB 0.047 38.031 38.000 -0.028 0.000 1.079 64 I HN 0.141 nan 8.210 nan 0.000 0.425 65 V N 1.505 121.393 119.914 -0.042 0.000 2.568 65 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 65 V C 2.722 178.796 176.094 -0.032 0.000 1.072 65 V CA 1.630 63.905 62.300 -0.041 0.000 1.084 65 V CB -1.244 30.548 31.823 -0.052 0.000 0.676 65 V HN 0.598 nan 8.190 nan 0.000 0.469 66 A N -0.093 122.707 122.820 -0.033 0.000 1.940 66 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 66 A C 1.249 178.821 177.584 -0.020 0.000 1.176 66 A CA 1.074 53.094 52.037 -0.027 0.000 0.631 66 A CB -0.425 18.557 19.000 -0.030 0.000 0.814 66 A HN 0.401 nan 8.150 nan 0.000 0.446 67 I N 1.205 121.765 120.570 -0.017 0.000 2.347 67 I HA 0.106 4.276 4.170 -0.000 0.000 0.294 67 I C 0.792 176.904 176.117 -0.008 0.000 1.090 67 I CA 0.050 61.344 61.300 -0.010 0.000 1.314 67 I CB 0.181 38.179 38.000 -0.004 0.000 1.423 67 I HN 0.281 nan 8.210 nan 0.000 0.503 68 E N 3.828 124.023 120.200 -0.008 0.000 2.110 68 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 68 E C 0.210 176.807 176.600 -0.005 0.000 0.988 68 E CA 1.200 57.596 56.400 -0.008 0.000 0.804 68 E CB 0.023 29.720 29.700 -0.006 0.000 0.745 68 E HN 0.486 nan 8.360 nan 0.000 0.458 69 N N 1.261 119.961 118.700 0.001 0.000 2.420 69 N HA 0.060 4.800 4.740 -0.000 0.000 0.249 69 N C -1.954 173.562 175.510 0.011 0.000 1.033 69 N CA -1.410 51.643 53.050 0.005 0.000 0.944 69 N CB 1.154 39.647 38.487 0.010 0.000 1.113 69 N HN -0.007 nan 8.380 nan 0.000 0.502 70 P HA -0.161 nan 4.420 nan 0.000 0.219 70 P C 0.921 178.242 177.300 0.035 0.000 1.146 70 P CA 0.996 64.106 63.100 0.017 0.000 0.808 70 P CB 0.403 32.100 31.700 -0.005 0.000 0.779 71 A N 0.415 123.252 122.820 0.027 0.000 1.972 71 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 71 A C 1.851 179.459 177.584 0.041 0.000 1.169 71 A CA 2.124 54.181 52.037 0.034 0.000 0.635 71 A CB -1.561 17.454 19.000 0.025 0.000 0.810 71 A HN 0.129 nan 8.150 nan 0.000 0.446 72 D N -0.878 119.542 120.400 0.035 0.000 2.264 72 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 72 D C 0.346 176.674 176.300 0.047 0.000 0.966 72 D CA 0.501 54.522 54.000 0.035 0.000 0.864 72 D CB -0.048 40.766 40.800 0.023 0.000 0.933 72 D HN 0.220 nan 8.370 nan 0.000 0.499 73 V N 0.823 120.771 119.914 0.057 0.000 2.555 73 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 73 V C 0.252 176.408 176.094 0.102 0.000 1.044 73 V CA -0.101 62.241 62.300 0.070 0.000 1.026 73 V CB 1.512 33.388 31.823 0.090 0.000 0.981 73 V HN -0.045 nan 8.190 nan 0.000 0.480 74 S N 3.396 119.163 115.700 0.112 0.000 2.519 74 S HA 0.617 5.087 4.470 -0.000 0.000 0.309 74 S C -0.382 174.318 174.600 0.166 0.000 1.100 74 S CA -0.633 57.667 58.200 0.166 0.000 1.059 74 S CB 1.725 65.081 63.200 0.260 0.000 1.008 74 S HN 0.770 nan 8.310 nan 0.000 0.478 75 V N 2.165 122.198 119.914 0.198 0.000 2.547 75 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 75 V C -0.392 175.848 176.094 0.243 0.000 1.040 75 V CA -0.919 61.525 62.300 0.240 0.000 0.913 75 V CB 0.948 32.999 31.823 0.380 0.000 0.992 75 V HN 0.853 nan 8.190 nan 0.000 0.449 76 I N 1.060 121.761 120.570 0.219 0.000 2.582 76 I HA 0.927 5.097 4.170 -0.000 0.000 0.292 76 I C -0.537 175.634 176.117 0.089 0.000 1.066 76 I CA -0.475 60.921 61.300 0.160 0.000 1.053 76 I CB 2.366 40.446 38.000 0.135 0.000 1.241 76 I HN 0.593 nan 8.210 nan 0.000 0.421 77 S N 3.127 118.850 115.700 0.038 0.000 2.616 77 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 77 S C 0.177 174.756 174.600 -0.035 0.000 1.159 77 S CA -0.621 57.557 58.200 -0.037 0.000 1.000 77 S CB 1.914 65.022 63.200 -0.153 0.000 1.117 77 S HN 0.755 nan 8.310 nan 0.000 0.464 78 S N 1.601 117.285 115.700 -0.026 0.000 2.425 78 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 78 S C 1.075 175.635 174.600 -0.066 0.000 1.024 78 S CA 0.375 58.561 58.200 -0.022 0.000 0.951 78 S CB -0.006 63.196 63.200 0.003 0.000 0.796 78 S HN 0.642 nan 8.310 nan 0.000 0.498 79 R N 2.304 122.751 120.500 -0.089 0.000 2.570 79 R HA 0.076 4.416 4.340 -0.000 0.000 0.277 79 R C 0.816 177.001 176.300 -0.192 0.000 1.039 79 R CA 0.017 56.044 56.100 -0.122 0.000 1.065 79 R CB 0.270 30.501 30.300 -0.115 0.000 0.964 79 R HN 0.181 nan 8.270 nan 0.000 0.428 80 N N 2.013 120.578 118.700 -0.225 0.000 2.084 80 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 80 N C 1.113 176.283 175.510 -0.567 0.000 1.030 80 N CA 1.988 54.822 53.050 -0.361 0.000 0.849 80 N CB -0.216 38.067 38.487 -0.340 0.000 1.012 80 N HN 0.593 nan 8.380 nan 0.000 0.423 81 T N 0.202 114.491 114.554 -0.441 0.000 2.881 81 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 81 T C 1.879 176.360 174.700 -0.365 0.000 1.068 81 T CA 1.220 63.053 62.100 -0.445 0.000 1.131 81 T CB -0.487 68.229 68.868 -0.253 0.000 0.871 81 T HN 0.415 nan 8.240 nan 0.000 0.479 82 G N 1.616 110.218 108.800 -0.330 0.000 2.448 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 82 G C 1.491 176.192 174.900 -0.332 0.000 1.135 82 G CA 0.769 45.649 45.100 -0.367 0.000 0.784 82 G HN 0.677 nan 8.290 nan 0.000 0.543 83 Q N -0.247 119.399 119.800 -0.258 0.000 2.061 83 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 83 Q C 2.486 178.476 176.000 -0.017 0.000 0.984 83 Q CA 1.064 56.788 55.803 -0.131 0.000 0.846 83 Q CB -0.385 28.298 28.738 -0.092 0.000 0.902 83 Q HN 0.213 nan 8.270 nan 0.000 0.421 84 R N 1.055 121.620 120.500 0.107 0.000 2.073 84 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 84 R C 2.247 178.595 176.300 0.080 0.000 1.134 84 R CA 1.758 57.946 56.100 0.145 0.000 0.952 84 R CB -1.013 29.418 30.300 0.218 0.000 0.850 84 R HN 0.458 nan 8.270 nan 0.000 0.433 85 A N 0.067 122.935 122.820 0.080 0.000 1.933 85 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 85 A C 2.491 180.283 177.584 0.347 0.000 1.175 85 A CA 1.655 53.865 52.037 0.288 0.000 0.628 85 A CB -0.590 18.483 19.000 0.122 0.000 0.814 85 A HN 0.171 nan 8.150 nan 0.000 0.444 86 V N -0.325 119.566 119.914 -0.037 0.000 2.295 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 86 V C 2.511 178.835 176.094 0.383 0.000 1.049 86 V CA 2.026 64.399 62.300 0.122 0.000 1.024 86 V CB -0.785 30.979 31.823 -0.099 0.000 0.648 86 V HN 0.492 nan 8.190 nan 0.000 0.447 87 L N -0.371 120.968 121.223 0.193 0.000 2.093 87 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 87 L C 2.365 179.326 176.870 0.152 0.000 1.085 87 L CA 1.727 56.664 54.840 0.162 0.000 0.755 87 L CB -0.835 41.270 42.059 0.078 0.000 0.904 87 L HN 0.225 nan 8.230 nan 0.000 0.435 88 K N -0.606 119.836 120.400 0.069 0.000 2.057 88 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 88 K C 2.078 178.736 176.600 0.096 0.000 1.049 88 K CA 1.302 57.490 56.287 -0.164 0.000 0.931 88 K CB -0.529 31.474 32.500 -0.827 0.000 0.714 88 K HN 0.164 nan 8.250 nan 0.000 0.440 89 F N 0.496 120.685 119.950 0.399 0.000 2.102 89 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 89 F C 1.843 177.830 175.800 0.312 0.000 1.105 89 F CA 1.695 60.042 58.000 0.579 0.000 1.239 89 F CB -0.532 38.897 39.000 0.716 0.000 0.991 89 F HN 0.064 nan 8.300 nan 0.000 0.474 90 A N 0.398 123.508 122.820 0.483 0.000 1.933 90 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 90 A C 2.399 180.038 177.584 0.091 0.000 1.175 90 A CA 1.695 53.903 52.037 0.285 0.000 0.628 90 A CB -1.550 17.611 19.000 0.268 0.000 0.814 90 A HN 0.528 nan 8.150 nan 0.000 0.444 91 A N -0.107 122.755 122.820 0.070 0.000 1.877 91 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 91 A C 2.514 180.077 177.584 -0.035 0.000 1.186 91 A CA 2.224 54.266 52.037 0.008 0.000 0.620 91 A CB -1.015 17.975 19.000 -0.016 0.000 0.822 91 A HN 1.010 nan 8.150 nan 0.000 0.443 92 A N -1.755 121.048 122.820 -0.030 0.000 1.854 92 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 92 A C 2.419 179.894 177.584 -0.182 0.000 1.192 92 A CA 2.349 54.358 52.037 -0.047 0.000 0.611 92 A CB -1.254 17.867 19.000 0.203 0.000 0.832 92 A HN 0.458 nan 8.150 nan 0.000 0.442 93 T N -1.928 112.445 114.554 -0.301 0.000 2.857 93 T HA 0.240 4.590 4.350 -0.000 0.000 0.266 93 T C 1.335 175.950 174.700 -0.141 0.000 1.048 93 T CA 2.142 64.055 62.100 -0.312 0.000 1.139 93 T CB -0.424 68.139 68.868 -0.508 0.000 0.874 93 T HN 1.651 nan 8.240 nan 0.000 0.455 94 G N 0.408 109.165 108.800 -0.072 0.000 2.159 94 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.227 94 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.227 94 G C 0.223 175.144 174.900 0.035 0.000 0.986 94 G CA 0.192 45.279 45.100 -0.021 0.000 0.651 94 G HN 0.960 nan 8.290 nan 0.000 0.523 95 A N -0.366 122.510 122.820 0.094 0.000 2.313 95 A HA 0.771 5.091 4.320 -0.000 0.000 0.261 95 A C 0.753 178.424 177.584 0.145 0.000 1.090 95 A CA 1.020 53.144 52.037 0.145 0.000 0.807 95 A CB 0.629 19.781 19.000 0.253 0.000 1.055 95 A HN 1.186 nan 8.150 nan 0.000 0.492 96 T N 2.021 116.652 114.554 0.128 0.000 2.845 96 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 96 T C -2.604 172.184 174.700 0.146 0.000 0.980 96 T CA -1.470 60.697 62.100 0.112 0.000 1.071 96 T CB 0.785 69.701 68.868 0.080 0.000 0.941 96 T HN 0.543 nan 8.240 nan 0.000 0.487 97 P HA 0.660 nan 4.420 nan 0.000 0.292 97 P C -1.348 176.018 177.300 0.109 0.000 1.311 97 P CA -0.928 62.264 63.100 0.153 0.000 0.995 97 P CB 1.917 33.719 31.700 0.170 0.000 1.387 98 I N 0.294 120.938 120.570 0.122 0.000 2.529 98 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 98 I C -0.377 175.797 176.117 0.095 0.000 1.088 98 I CA -0.604 60.752 61.300 0.094 0.000 1.062 98 I CB 1.783 39.859 38.000 0.126 0.000 1.218 98 I HN 0.329 nan 8.210 nan 0.000 0.442 99 A N 4.372 127.224 122.820 0.054 0.000 2.354 99 A HA 0.997 5.317 4.320 -0.000 0.000 0.321 99 A C 0.355 177.951 177.584 0.020 0.000 1.125 99 A CA 0.102 52.156 52.037 0.028 0.000 0.799 99 A CB 1.325 20.328 19.000 0.005 0.000 1.293 99 A HN 1.143 nan 8.150 nan 0.000 0.452 100 G N 0.413 109.217 108.800 0.005 0.000 2.542 100 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.235 100 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.235 100 G C 0.225 175.145 174.900 0.034 0.000 1.286 100 G CA 0.149 45.251 45.100 0.004 0.000 0.904 100 G HN 1.188 nan 8.290 nan 0.000 0.577 101 R N -0.217 120.298 120.500 0.026 0.000 2.522 101 R HA 0.368 4.708 4.340 -0.000 0.000 0.284 101 R C -0.465 175.874 176.300 0.065 0.000 1.032 101 R CA -0.211 55.915 56.100 0.045 0.000 1.049 101 R CB -0.083 30.224 30.300 0.012 0.000 0.956 101 R HN 0.611 nan 8.270 nan 0.000 0.422 102 F N 4.014 123.935 119.950 -0.047 0.000 2.391 102 F HA 0.232 4.759 4.527 -0.000 0.000 0.359 102 F C -0.405 175.350 175.800 -0.075 0.000 1.122 102 F CA -0.236 57.726 58.000 -0.064 0.000 1.120 102 F CB 1.266 40.235 39.000 -0.053 0.000 1.142 102 F HN 0.438 nan 8.300 nan 0.000 0.483 103 T N 8.832 123.022 114.554 -0.606 0.000 2.901 103 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 103 T C -1.680 172.708 174.700 -0.519 0.000 1.012 103 T CA -0.752 61.091 62.100 -0.428 0.000 1.135 103 T CB 1.141 69.789 68.868 -0.367 0.000 0.936 103 T HN 0.449 nan 8.240 nan 0.000 0.539 104 P HA 0.034 nan 4.420 nan 0.000 0.222 104 P C 0.960 178.232 177.300 -0.047 0.000 1.147 104 P CA 0.488 63.568 63.100 -0.032 0.000 0.790 104 P CB 0.040 31.740 31.700 0.001 0.000 0.780 108 T N 0.156 114.933 114.554 0.370 0.000 2.851 108 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 108 T C 0.599 175.441 174.700 0.236 0.000 1.043 108 T CA 1.385 63.648 62.100 0.271 0.000 1.140 108 T CB -0.321 68.623 68.868 0.126 0.000 0.872 108 T HN -0.008 nan 8.240 nan 0.000 0.446 109 N N 1.130 119.956 118.700 0.211 0.000 2.444 109 N HA 0.247 4.987 4.740 -0.000 0.000 0.262 109 N C 0.482 175.910 175.510 -0.137 0.000 0.974 109 N CA -0.223 52.853 53.050 0.044 0.000 0.933 109 N CB 1.702 40.190 38.487 0.001 0.000 1.137 109 N HN 0.227 nan 8.380 nan 0.000 0.498 110 Q N 3.279 122.762 119.800 -0.529 0.000 2.124 110 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 110 Q C 0.504 176.060 176.000 -0.740 0.000 0.977 110 Q CA 1.362 56.416 55.803 -1.250 0.000 0.850 110 Q CB -0.032 28.294 28.738 -0.686 0.000 0.901 110 Q HN 0.673 nan 8.270 nan 0.000 0.429 111 I N 1.531 121.906 120.570 -0.325 0.000 2.889 111 I HA 0.227 4.397 4.170 -0.000 0.000 0.315 111 I C -1.116 174.945 176.117 -0.093 0.000 1.207 111 I CA -0.254 60.938 61.300 -0.180 0.000 1.202 111 I CB 0.098 38.024 38.000 -0.123 0.000 1.693 111 I HN 0.102 nan 8.210 nan 0.000 0.538 112 Q N 2.202 121.977 119.800 -0.041 0.000 2.345 112 Q HA 0.691 5.031 4.340 -0.000 0.000 0.268 112 Q C 0.827 176.854 176.000 0.044 0.000 1.054 112 Q CA 0.033 55.842 55.803 0.010 0.000 0.835 112 Q CB 2.147 30.908 28.738 0.038 0.000 1.339 112 Q HN 0.416 nan 8.270 nan 0.000 0.447 113 A N 3.021 125.844 122.820 0.004 0.000 1.933 113 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 113 A C 1.771 179.360 177.584 0.008 0.000 1.175 113 A CA 1.933 53.974 52.037 0.006 0.000 0.628 113 A CB -1.079 17.911 19.000 -0.016 0.000 0.814 113 A HN 0.879 nan 8.150 nan 0.000 0.444 114 A N -0.971 121.830 122.820 -0.032 0.000 1.969 114 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 114 A C 0.961 178.490 177.584 -0.091 0.000 1.169 114 A CA 0.318 52.296 52.037 -0.098 0.000 0.635 114 A CB -0.708 18.173 19.000 -0.199 0.000 0.810 114 A HN 0.642 nan 8.150 nan 0.000 0.445 115 F N 1.425 121.290 119.950 -0.141 0.000 2.568 115 F HA 0.122 4.649 4.527 0.000 0.000 0.394 115 F C 0.634 176.392 175.800 -0.070 0.000 1.032 115 F CA 0.834 58.768 58.000 -0.111 0.000 1.242 115 F CB 0.270 39.236 39.000 -0.055 0.000 0.966 115 F HN 0.237 nan 8.300 nan 0.000 0.560 116 R N 4.296 124.181 120.500 -1.025 0.000 2.774 116 R HA 0.375 4.715 4.340 -0.000 0.000 0.272 116 R C -1.298 174.564 176.300 -0.730 0.000 1.000 116 R CA -1.087 54.625 56.100 -0.646 0.000 0.906 116 R CB 1.886 32.017 30.300 -0.283 0.000 1.227 116 R HN 0.475 nan 8.270 nan 0.000 0.468 117 E N 2.716 122.728 120.200 -0.314 0.000 2.489 117 E HA 0.258 4.609 4.350 -0.000 0.000 0.232 117 E C -2.379 174.222 176.600 0.002 0.000 0.990 117 E CA -1.643 54.687 56.400 -0.116 0.000 0.768 117 E CB 1.820 31.520 29.700 0.000 0.000 1.270 117 E HN 0.326 nan 8.360 nan 0.000 0.423 118 P HA 0.365 nan 4.420 nan 0.000 0.282 118 P C 0.549 177.859 177.300 0.018 0.000 1.259 118 P CA -0.563 62.572 63.100 0.059 0.000 0.826 118 P CB 1.847 33.621 31.700 0.124 0.000 1.064 119 R N 0.051 120.558 120.500 0.010 0.000 2.093 119 R HA 0.051 4.391 4.340 -0.000 0.000 0.224 119 R C 0.482 176.765 176.300 -0.029 0.000 1.101 119 R CA 1.112 57.208 56.100 -0.007 0.000 0.979 119 R CB -0.413 29.886 30.300 -0.003 0.000 0.877 119 R HN 0.452 nan 8.270 nan 0.000 0.441 120 L N -2.485 118.723 121.223 -0.026 0.000 2.434 120 L HA 0.563 4.903 4.340 -0.000 0.000 0.260 120 L C -1.075 175.768 176.870 -0.046 0.000 0.983 120 L CA -0.906 53.905 54.840 -0.047 0.000 0.820 120 L CB 1.618 43.654 42.059 -0.038 0.000 1.361 120 L HN -0.184 nan 8.230 nan 0.000 0.410 121 L N 2.532 123.707 121.223 -0.081 0.000 2.362 121 L HA 0.891 5.231 4.340 -0.000 0.000 0.275 121 L C -1.442 175.401 176.870 -0.045 0.000 0.998 121 L CA -0.779 54.023 54.840 -0.064 0.000 0.820 121 L CB 2.021 43.961 42.059 -0.198 0.000 1.270 121 L HN 0.609 nan 8.230 nan 0.000 0.415 122 V N 5.806 125.717 119.914 -0.005 0.000 2.407 122 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 122 V C -0.304 175.838 176.094 0.080 0.000 1.018 122 V CA -0.596 61.691 62.300 -0.021 0.000 0.842 122 V CB 1.725 33.468 31.823 -0.134 0.000 0.996 122 V HN 0.551 nan 8.190 nan 0.000 0.426 123 V N 3.994 123.953 119.914 0.074 0.000 2.667 123 V HA 0.455 4.575 4.120 -0.000 0.000 0.308 123 V C 1.167 177.345 176.094 0.140 0.000 1.048 123 V CA 0.672 63.028 62.300 0.094 0.000 0.928 123 V CB 2.282 34.118 31.823 0.021 0.000 1.004 123 V HN 0.897 nan 8.190 nan 0.000 0.444 124 T N 2.769 117.392 114.554 0.116 0.000 2.857 124 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 124 T C 0.368 175.097 174.700 0.048 0.000 1.048 124 T CA 1.639 63.787 62.100 0.080 0.000 1.139 124 T CB -0.300 68.531 68.868 -0.061 0.000 0.874 124 T HN 0.844 nan 8.240 nan 0.000 0.455 125 D N -0.549 119.867 120.400 0.026 0.000 2.764 125 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 125 D C -2.219 174.096 176.300 0.025 0.000 1.347 125 D CA -1.774 52.239 54.000 0.022 0.000 0.953 125 D CB 2.160 42.965 40.800 0.008 0.000 1.476 125 D HN -0.046 nan 8.370 nan 0.000 0.585 126 P HA -0.160 nan 4.420 nan 0.000 0.219 126 P C 1.214 178.549 177.300 0.058 0.000 1.146 126 P CA 0.944 64.070 63.100 0.043 0.000 0.808 126 P CB 0.376 32.107 31.700 0.052 0.000 0.779 127 R N 0.267 120.787 120.500 0.034 0.000 2.057 127 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 127 R C 2.361 178.692 176.300 0.052 0.000 1.136 127 R CA 1.383 57.486 56.100 0.006 0.000 0.952 127 R CB -1.581 28.708 30.300 -0.019 0.000 0.848 127 R HN -0.013 nan 8.270 nan 0.000 0.430 128 A N 1.854 124.708 122.820 0.057 0.000 1.873 128 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 128 A C 1.369 179.025 177.584 0.120 0.000 1.186 128 A CA 1.571 53.657 52.037 0.081 0.000 0.616 128 A CB -0.367 18.650 19.000 0.028 0.000 0.823 128 A HN 0.356 nan 8.150 nan 0.000 0.442 129 D N -0.676 119.754 120.400 0.050 0.000 2.324 129 D HA 0.029 4.669 4.640 -0.000 0.000 0.235 129 D C 1.239 177.484 176.300 -0.092 0.000 1.095 129 D CA 0.802 54.773 54.000 -0.049 0.000 0.871 129 D CB -0.534 40.228 40.800 -0.063 0.000 0.906 129 D HN 0.895 nan 8.370 nan 0.000 0.522 130 H N -0.223 118.785 119.070 -0.104 0.000 2.422 130 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 130 H C 1.974 177.203 175.328 -0.165 0.000 1.098 130 H CA 1.434 57.414 56.048 -0.113 0.000 1.315 130 H CB -0.027 29.695 29.762 -0.067 0.000 1.382 130 H HN -0.016 nan 8.280 nan 0.000 0.523 131 Q N 1.692 121.076 119.800 -0.694 0.000 2.084 131 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 131 Q C -0.465 175.253 176.000 -0.471 0.000 0.978 131 Q CA 1.863 57.357 55.803 -0.514 0.000 0.844 131 Q CB -0.737 27.832 28.738 -0.282 0.000 0.898 131 Q HN 0.519 nan 8.270 nan 0.000 0.426 132 P HA -0.120 nan 4.420 nan 0.000 0.219 132 P C 1.018 178.130 177.300 -0.313 0.000 1.150 132 P CA 1.088 63.688 63.100 -0.834 0.000 0.814 132 P CB -0.041 30.992 31.700 -1.111 0.000 0.787 133 L N -0.212 120.854 121.223 -0.261 0.000 2.056 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 133 L C 2.807 179.539 176.870 -0.229 0.000 1.078 133 L CA 2.339 57.072 54.840 -0.179 0.000 0.749 133 L CB -1.703 40.305 42.059 -0.085 0.000 0.901 133 L HN 0.130 nan 8.230 nan 0.000 0.433 134 T N -3.029 111.347 114.554 -0.297 0.000 2.777 134 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 134 T C 1.597 176.198 174.700 -0.164 0.000 1.040 134 T CA 1.245 63.103 62.100 -0.403 0.000 1.141 134 T CB -0.308 68.365 68.868 -0.325 0.000 0.868 134 T HN 0.364 nan 8.240 nan 0.000 0.444 135 E N 1.578 121.752 120.200 -0.044 0.000 2.072 135 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 135 E C 2.677 179.314 176.600 0.062 0.000 0.985 135 E CA 0.906 57.379 56.400 0.121 0.000 0.801 135 E CB -0.360 29.558 29.700 0.363 0.000 0.750 135 E HN 0.679 nan 8.360 nan 0.000 0.452 136 A N 1.031 123.741 122.820 -0.183 0.000 1.933 136 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 136 A C 2.331 179.845 177.584 -0.117 0.000 1.175 136 A CA 1.558 53.380 52.037 -0.359 0.000 0.628 136 A CB -0.387 18.313 19.000 -0.500 0.000 0.814 136 A HN 0.102 nan 8.150 nan 0.000 0.444 137 S N -1.823 113.858 115.700 -0.030 0.000 2.383 137 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 137 S C 1.788 176.450 174.600 0.103 0.000 1.026 137 S CA 1.300 59.552 58.200 0.087 0.000 0.981 137 S CB -0.523 62.866 63.200 0.315 0.000 0.818 137 S HN 0.697 nan 8.310 nan 0.000 0.472 138 Y N 2.816 123.126 120.300 0.015 0.000 2.181 138 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 138 Y C 2.227 178.152 175.900 0.041 0.000 1.146 138 Y CA 1.550 59.676 58.100 0.043 0.000 1.164 138 Y CB -0.392 38.092 38.460 0.041 0.000 0.982 138 Y HN 0.154 nan 8.280 nan 0.000 0.515 139 V N -1.662 118.327 119.914 0.125 0.000 3.141 139 V HA -0.056 4.064 4.120 -0.000 0.000 0.265 139 V C 0.485 176.559 176.094 -0.033 0.000 1.126 139 V CA 1.469 63.808 62.300 0.064 0.000 1.141 139 V CB -1.221 30.680 31.823 0.130 0.000 0.743 139 V HN 0.660 nan 8.190 nan 0.000 0.492 140 N N -1.027 117.642 118.700 -0.052 0.000 2.937 140 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 140 N C -0.300 175.180 175.510 -0.050 0.000 1.069 140 N CA 0.650 53.669 53.050 -0.052 0.000 0.822 140 N CB -1.873 36.578 38.487 -0.060 0.000 1.122 140 N HN 0.544 nan 8.380 nan 0.000 0.554 141 L N 0.859 122.037 121.223 -0.076 0.000 2.371 141 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 141 L C -1.789 175.026 176.870 -0.091 0.000 1.124 141 L CA -1.583 53.197 54.840 -0.100 0.000 0.816 141 L CB 0.533 42.480 42.059 -0.185 0.000 1.129 141 L HN -0.217 nan 8.230 nan 0.000 0.448 142 P HA 0.094 nan 4.420 nan 0.000 0.271 142 P C -0.835 176.422 177.300 -0.072 0.000 1.216 142 P CA -0.223 62.843 63.100 -0.058 0.000 0.776 142 P CB 0.751 32.422 31.700 -0.048 0.000 0.881 143 T N 0.915 115.438 114.554 -0.051 0.000 2.809 143 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 143 T C -0.387 174.289 174.700 -0.040 0.000 0.992 143 T CA -0.782 61.285 62.100 -0.054 0.000 0.957 143 T CB 0.553 69.398 68.868 -0.039 0.000 0.942 143 T HN 0.295 nan 8.240 nan 0.000 0.439 144 I N 2.721 123.260 120.570 -0.052 0.000 2.460 144 I HA 0.799 4.969 4.170 -0.000 0.000 0.298 144 I C -0.639 175.456 176.117 -0.038 0.000 0.989 144 I CA -0.781 60.485 61.300 -0.057 0.000 1.173 144 I CB 1.271 39.216 38.000 -0.092 0.000 1.338 144 I HN 1.073 nan 8.210 nan 0.000 0.456 145 A N 7.201 130.004 122.820 -0.029 0.000 2.606 145 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 145 A C -1.663 175.923 177.584 0.004 0.000 1.082 145 A CA -0.677 51.363 52.037 0.005 0.000 0.685 145 A CB 1.393 20.403 19.000 0.015 0.000 1.284 145 A HN 0.671 nan 8.150 nan 0.000 0.408 146 L N 0.536 121.790 121.223 0.052 0.000 2.305 146 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 146 L C -0.739 176.141 176.870 0.017 0.000 1.085 146 L CA -0.385 54.483 54.840 0.047 0.000 0.813 146 L CB 1.041 43.174 42.059 0.123 0.000 1.157 146 L HN 0.692 nan 8.230 nan 0.000 0.436 147 C N 2.752 122.038 119.300 -0.024 0.000 2.441 147 C HA 0.415 4.875 4.460 -0.000 0.000 0.318 147 C C 0.341 175.321 174.990 -0.018 0.000 1.222 147 C CA -1.005 58.001 59.018 -0.020 0.000 1.474 147 C CB 1.328 29.046 27.740 -0.036 0.000 2.125 147 C HN 0.731 nan 8.230 nan 0.000 0.479 148 N N 0.557 119.265 118.700 0.012 0.000 2.413 148 N HA 0.209 4.949 4.740 -0.000 0.000 0.266 148 N C 1.289 176.822 175.510 0.037 0.000 1.238 148 N CA -0.064 53.003 53.050 0.029 0.000 0.972 148 N CB 1.076 39.584 38.487 0.035 0.000 1.210 148 N HN 0.656 nan 8.380 nan 0.000 0.547 149 T N -0.783 113.805 114.554 0.056 0.000 2.833 149 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 149 T C 1.119 175.834 174.700 0.026 0.000 1.054 149 T CA 1.969 64.098 62.100 0.049 0.000 1.135 149 T CB -0.510 68.404 68.868 0.076 0.000 0.869 149 T HN 0.691 nan 8.240 nan 0.000 0.466 150 D N 1.031 121.453 120.400 0.038 0.000 2.224 150 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 150 D C 1.095 177.411 176.300 0.026 0.000 0.965 150 D CA 0.513 54.531 54.000 0.030 0.000 0.852 150 D CB -0.521 40.300 40.800 0.035 0.000 0.947 150 D HN 0.528 nan 8.370 nan 0.000 0.494 151 S N 0.966 116.684 115.700 0.029 0.000 2.548 151 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 151 S C -2.725 171.901 174.600 0.043 0.000 1.315 151 S CA -1.077 57.142 58.200 0.031 0.000 1.050 151 S CB 1.644 64.861 63.200 0.029 0.000 0.918 151 S HN 0.005 nan 8.310 nan 0.000 0.497 152 P HA 0.651 nan 4.420 nan 0.000 0.311 152 P C -1.581 175.760 177.300 0.068 0.000 1.419 152 P CA -0.820 62.317 63.100 0.062 0.000 1.121 152 P CB 1.725 33.461 31.700 0.060 0.000 1.471 153 L N 2.829 124.097 121.223 0.075 0.000 2.847 153 L HA 0.270 4.610 4.340 -0.000 0.000 0.261 153 L C 0.837 177.744 176.870 0.063 0.000 0.926 153 L CA -0.202 54.698 54.840 0.101 0.000 1.010 153 L CB 2.251 44.388 42.059 0.128 0.000 1.538 153 L HN 0.370 nan 8.230 nan 0.000 0.465 154 R N 2.663 123.159 120.500 -0.007 0.000 2.115 154 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 154 R C 0.905 177.074 176.300 -0.218 0.000 1.111 154 R CA 1.658 57.662 56.100 -0.161 0.000 0.976 154 R CB 0.048 30.149 30.300 -0.332 0.000 0.870 154 R HN 0.575 nan 8.270 nan 0.000 0.445 155 Y N 0.521 120.829 120.300 0.015 0.000 2.352 155 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 155 Y C 1.019 176.914 175.900 -0.008 0.000 1.136 155 Y CA 0.252 58.355 58.100 0.004 0.000 1.227 155 Y CB 0.068 38.532 38.460 0.006 0.000 0.991 155 Y HN -0.228 nan 8.280 nan 0.000 0.545 156 V N 2.940 122.923 119.914 0.115 0.000 2.439 156 V HA -0.033 4.087 4.120 -0.000 0.000 0.271 156 V C 0.606 176.716 176.094 0.025 0.000 1.040 156 V CA -0.091 62.245 62.300 0.060 0.000 1.002 156 V CB 0.660 32.510 31.823 0.045 0.000 1.000 156 V HN 0.369 nan 8.190 nan 0.000 0.477 157 D N 4.913 125.319 120.400 0.010 0.000 2.162 157 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 157 D C 0.716 177.011 176.300 -0.008 0.000 0.967 157 D CA 0.728 54.726 54.000 -0.004 0.000 0.840 157 D CB 0.103 40.895 40.800 -0.013 0.000 0.972 157 D HN 0.592 nan 8.370 nan 0.000 0.482 158 I N -2.384 118.174 120.570 -0.020 0.000 2.465 158 I HA 0.783 4.953 4.170 -0.000 0.000 0.291 158 I C -1.033 175.059 176.117 -0.042 0.000 1.014 158 I CA -1.600 59.682 61.300 -0.031 0.000 1.093 158 I CB 2.290 40.261 38.000 -0.049 0.000 1.267 158 I HN -0.019 nan 8.210 nan 0.000 0.431 159 A N 7.224 130.014 122.820 -0.051 0.000 2.350 159 A HA 0.837 5.157 4.320 -0.000 0.000 0.324 159 A C -0.650 176.841 177.584 -0.154 0.000 1.118 159 A CA -0.626 51.355 52.037 -0.095 0.000 0.783 159 A CB 1.301 20.235 19.000 -0.111 0.000 1.236 159 A HN 0.656 nan 8.150 nan 0.000 0.457 160 I N 3.052 123.531 120.570 -0.152 0.000 2.405 160 I HA 0.290 4.460 4.170 -0.000 0.000 0.280 160 I C -2.630 173.376 176.117 -0.185 0.000 1.027 160 I CA -2.429 58.781 61.300 -0.151 0.000 1.161 160 I CB 1.076 39.030 38.000 -0.077 0.000 1.300 160 I HN 0.256 nan 8.210 nan 0.000 0.463 161 P HA 0.238 nan 4.420 nan 0.000 0.276 161 P C -0.326 176.916 177.300 -0.097 0.000 1.253 161 P CA 0.085 62.996 63.100 -0.315 0.000 0.766 161 P CB 0.865 32.182 31.700 -0.639 0.000 0.845 162 C N 3.988 123.275 119.300 -0.023 0.000 3.253 162 C HA 0.344 4.804 4.460 -0.000 0.000 0.342 162 C C -1.061 173.963 174.990 0.057 0.000 1.306 162 C CA -0.766 58.282 59.018 0.050 0.000 1.207 162 C CB 1.252 29.050 27.740 0.096 0.000 1.479 162 C HN 0.497 nan 8.230 nan 0.000 0.469 163 N N 2.887 121.629 118.700 0.070 0.000 2.427 163 N HA 0.141 4.881 4.740 -0.000 0.000 0.269 163 N C 0.673 176.221 175.510 0.063 0.000 1.235 163 N CA 0.573 53.655 53.050 0.052 0.000 0.934 163 N CB 0.347 38.850 38.487 0.028 0.000 1.121 163 N HN 0.664 nan 8.380 nan 0.000 0.480 164 N N 3.345 122.073 118.700 0.046 0.000 2.416 164 N HA -0.039 4.701 4.740 -0.000 0.000 0.177 164 N C 0.794 176.310 175.510 0.010 0.000 1.036 164 N CA 0.886 53.957 53.050 0.036 0.000 0.901 164 N CB 0.214 38.715 38.487 0.023 0.000 0.976 164 N HN 0.488 nan 8.380 nan 0.000 0.444 165 K N 0.502 120.910 120.400 0.013 0.000 2.098 165 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 165 K C 1.194 177.799 176.600 0.009 0.000 1.051 165 K CA 0.364 56.650 56.287 -0.001 0.000 0.957 165 K CB -0.559 31.944 32.500 0.005 0.000 0.738 165 K HN 0.099 nan 8.250 nan 0.000 0.447 166 G N 0.099 108.925 108.800 0.043 0.000 2.441 166 G HA2 0.287 4.247 3.960 -0.000 0.000 0.243 166 G HA3 0.287 4.247 3.960 -0.000 0.000 0.243 166 G C 0.888 175.859 174.900 0.119 0.000 1.281 166 G CA 0.185 45.337 45.100 0.086 0.000 0.854 166 G HN 0.238 nan 8.290 nan 0.000 0.560 167 A N 1.628 124.548 122.820 0.166 0.000 1.877 167 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 167 A C 2.061 179.909 177.584 0.441 0.000 1.186 167 A CA 1.841 53.963 52.037 0.142 0.000 0.620 167 A CB -0.722 18.352 19.000 0.124 0.000 0.822 167 A HN 0.816 nan 8.150 nan 0.000 0.443 168 H N -0.397 119.010 119.070 0.563 0.000 2.357 168 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 168 H C 2.501 177.987 175.328 0.263 0.000 1.082 168 H CA 1.707 58.010 56.048 0.425 0.000 1.342 168 H CB -0.173 29.674 29.762 0.142 0.000 1.389 168 H HN 0.487 nan 8.280 nan 0.000 0.511 169 S N -0.415 115.503 115.700 0.363 0.000 2.368 169 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 169 S C 2.363 177.116 174.600 0.255 0.000 1.030 169 S CA 1.246 59.614 58.200 0.280 0.000 0.999 169 S CB -0.425 62.885 63.200 0.183 0.000 0.844 169 S HN 0.219 nan 8.310 nan 0.000 0.459 170 V N 1.459 121.488 119.914 0.192 0.000 2.358 170 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 170 V C 2.730 178.952 176.094 0.213 0.000 1.047 170 V CA 1.807 64.186 62.300 0.131 0.000 1.035 170 V CB -1.516 30.291 31.823 -0.026 0.000 0.658 170 V HN 0.620 nan 8.190 nan 0.000 0.452 171 G N -0.198 108.746 108.800 0.241 0.000 2.421 171 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 171 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 171 G C 1.571 176.646 174.900 0.292 0.000 1.171 171 G CA 0.867 46.149 45.100 0.304 0.000 0.775 171 G HN 0.448 nan 8.290 nan 0.000 0.543 172 L N -0.612 120.759 121.223 0.246 0.000 2.093 172 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 172 L C 2.825 179.924 176.870 0.383 0.000 1.085 172 L CA 1.207 56.210 54.840 0.271 0.000 0.755 172 L CB -0.353 41.841 42.059 0.225 0.000 0.904 172 L HN 0.282 nan 8.230 nan 0.000 0.435 173 M N -0.547 119.284 119.600 0.385 0.000 2.067 173 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 173 M C 1.878 178.420 176.300 0.403 0.000 1.069 173 M CA 2.139 57.679 55.300 0.400 0.000 1.117 173 M CB -0.425 32.435 32.600 0.433 0.000 1.334 173 M HN 0.114 nan 8.290 nan 0.000 0.407 174 W N -1.269 120.128 121.300 0.161 0.000 2.436 174 W HA -0.078 4.582 4.660 -0.000 0.000 0.284 174 W C 2.191 178.767 176.519 0.095 0.000 1.225 174 W CA 0.830 58.287 57.345 0.186 0.000 1.271 174 W CB -1.318 28.318 29.460 0.294 0.000 1.114 174 W HN 0.485 nan 8.180 nan 0.000 0.559 175 W N 0.467 121.626 121.300 -0.235 0.000 2.355 175 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 175 W C 2.324 178.726 176.519 -0.197 0.000 1.206 175 W CA 2.278 59.231 57.345 -0.654 0.000 1.284 175 W CB -0.630 28.583 29.460 -0.411 0.000 1.145 175 W HN -0.251 nan 8.180 nan 0.000 0.502 176 M N -0.083 119.566 119.600 0.082 0.000 2.175 176 M HA -0.213 4.267 4.480 -0.000 0.000 0.264 176 M C 2.115 178.257 176.300 -0.264 0.000 1.063 176 M CA 1.548 56.772 55.300 -0.126 0.000 1.119 176 M CB -0.733 32.011 32.600 0.241 0.000 1.377 176 M HN 0.061 nan 8.290 nan 0.000 0.415 177 L N -0.374 120.786 121.223 -0.105 0.000 2.017 177 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 177 L C 2.831 179.635 176.870 -0.110 0.000 1.073 177 L CA 1.268 56.054 54.840 -0.090 0.000 0.745 177 L CB -0.968 41.045 42.059 -0.076 0.000 0.894 177 L HN 0.292 nan 8.230 nan 0.000 0.432 178 A N 0.019 122.769 122.820 -0.117 0.000 1.902 178 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 178 A C 2.448 179.484 177.584 -0.913 0.000 1.181 178 A CA 1.706 53.494 52.037 -0.414 0.000 0.623 178 A CB -0.574 18.444 19.000 0.030 0.000 0.818 178 A HN 0.335 nan 8.150 nan 0.000 0.443 179 R N -0.466 119.037 120.500 -1.660 0.000 2.073 179 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 179 R C 1.901 177.623 176.300 -0.964 0.000 1.134 179 R CA 1.647 56.439 56.100 -2.180 0.000 0.952 179 R CB -0.188 28.702 30.300 -2.351 0.000 0.850 179 R HN 0.461 nan 8.270 nan 0.000 0.433 180 E N 0.133 119.960 120.200 -0.622 0.000 2.106 180 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 180 E C 2.115 178.548 176.600 -0.278 0.000 0.984 180 E CA 1.101 57.284 56.400 -0.362 0.000 0.806 180 E CB -0.234 29.297 29.700 -0.282 0.000 0.750 180 E HN 0.211 nan 8.360 nan 0.000 0.458 181 V N 1.719 121.468 119.914 -0.275 0.000 2.295 181 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 181 V C 2.536 178.538 176.094 -0.153 0.000 1.049 181 V CA 1.470 63.660 62.300 -0.185 0.000 1.024 181 V CB -0.559 31.158 31.823 -0.176 0.000 0.648 181 V HN 0.196 nan 8.190 nan 0.000 0.447 182 L N -0.626 120.492 121.223 -0.174 0.000 2.093 182 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 182 L C 2.673 179.532 176.870 -0.020 0.000 1.085 182 L CA 1.450 56.274 54.840 -0.026 0.000 0.755 182 L CB -0.545 41.609 42.059 0.158 0.000 0.904 182 L HN 0.218 nan 8.230 nan 0.000 0.435 183 R N -0.271 120.154 120.500 -0.125 0.000 2.235 183 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 183 R C 2.329 178.587 176.300 -0.070 0.000 1.059 183 R CA 0.561 56.597 56.100 -0.106 0.000 0.997 183 R CB 0.101 30.285 30.300 -0.194 0.000 0.884 183 R HN 0.238 nan 8.270 nan 0.000 0.462 184 M N 1.075 120.630 119.600 -0.074 0.000 2.082 184 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 184 M C 0.909 177.190 176.300 -0.032 0.000 1.069 184 M CA 1.980 57.245 55.300 -0.058 0.000 1.102 184 M CB -0.933 31.632 32.600 -0.058 0.000 1.336 184 M HN 0.265 nan 8.290 nan 0.000 0.404 185 R N -0.417 120.072 120.500 -0.018 0.000 3.627 185 R HA -0.129 4.211 4.340 -0.000 0.000 0.281 185 R C 0.215 176.510 176.300 -0.008 0.000 1.140 185 R CA 0.490 56.586 56.100 -0.007 0.000 0.761 185 R CB -2.936 27.362 30.300 -0.002 0.000 1.181 185 R HN 0.410 nan 8.270 nan 0.000 0.472 186 G N -0.754 108.038 108.800 -0.013 0.000 2.537 186 G HA2 0.293 4.253 3.960 -0.000 0.000 0.297 186 G HA3 0.293 4.253 3.960 -0.000 0.000 0.297 186 G C 0.700 175.595 174.900 -0.008 0.000 1.310 186 G CA 0.039 45.132 45.100 -0.011 0.000 1.027 186 G HN 0.161 nan 8.290 nan 0.000 0.505 187 T N -0.352 114.198 114.554 -0.007 0.000 2.746 187 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 187 T C 1.279 175.975 174.700 -0.007 0.000 1.039 187 T CA 1.168 63.265 62.100 -0.005 0.000 1.142 187 T CB -0.418 68.447 68.868 -0.005 0.000 0.866 187 T HN 0.406 nan 8.240 nan 0.000 0.444 188 I N 1.432 121.995 120.570 -0.011 0.000 2.330 188 I HA 0.669 4.839 4.170 -0.000 0.000 0.286 188 I C -0.408 175.699 176.117 -0.018 0.000 1.025 188 I CA -0.773 60.519 61.300 -0.013 0.000 1.197 188 I CB -0.046 37.945 38.000 -0.015 0.000 1.358 188 I HN 0.375 nan 8.210 nan 0.000 0.467 189 S N 5.905 121.595 115.700 -0.017 0.000 2.621 189 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 189 S C -1.025 173.564 174.600 -0.018 0.000 1.131 189 S CA -1.229 56.956 58.200 -0.024 0.000 0.962 189 S CB 1.246 64.430 63.200 -0.026 0.000 1.199 189 S HN 0.773 nan 8.310 nan 0.000 0.474 190 R N 0.637 121.124 120.500 -0.022 0.000 2.445 190 R HA 0.582 4.922 4.340 -0.000 0.000 0.308 190 R C -1.060 175.249 176.300 0.015 0.000 0.961 190 R CA -0.551 55.545 56.100 -0.007 0.000 0.862 190 R CB 1.677 31.962 30.300 -0.024 0.000 1.144 190 R HN 0.651 nan 8.270 nan 0.000 0.447 191 E N 2.352 122.577 120.200 0.043 0.000 2.114 191 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 191 E C -1.214 175.463 176.600 0.129 0.000 0.896 191 E CA -0.492 55.942 56.400 0.057 0.000 0.750 191 E CB 1.517 31.238 29.700 0.035 0.000 1.121 191 E HN 0.420 nan 8.360 nan 0.000 0.413 192 H N 2.442 121.524 119.070 0.019 0.000 3.038 192 H HA 0.333 4.889 4.556 -0.000 0.000 0.362 192 H C -2.772 172.606 175.328 0.083 0.000 1.167 192 H CA -1.880 54.194 56.048 0.045 0.000 1.197 192 H CB 1.654 31.446 29.762 0.051 0.000 1.840 192 H HN 0.265 nan 8.280 nan 0.000 0.540 193 P HA 0.029 nan 4.420 nan 0.000 0.271 193 P C -1.091 176.177 177.300 -0.054 0.000 1.216 193 P CA -0.128 62.843 63.100 -0.215 0.000 0.771 193 P CB 0.448 32.004 31.700 -0.242 0.000 0.864 194 W N 5.751 127.006 121.300 -0.076 0.000 2.363 194 W HA 0.161 4.821 4.660 -0.000 0.000 0.314 194 W C 0.484 177.026 176.519 0.038 0.000 0.994 194 W CA -0.563 56.783 57.345 0.001 0.000 1.449 194 W CB 1.061 30.494 29.460 -0.045 0.000 1.248 194 W HN 0.603 nan 8.180 nan 0.000 0.409 195 E N 2.691 122.764 120.200 -0.211 0.000 2.170 195 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 195 E C 0.566 177.019 176.600 -0.245 0.000 0.981 195 E CA 0.286 56.590 56.400 -0.161 0.000 0.830 195 E CB -0.166 29.470 29.700 -0.106 0.000 0.775 195 E HN 0.067 nan 8.360 nan 0.000 0.470 196 V N 2.142 121.695 119.914 -0.602 0.000 2.953 196 V HA -0.108 4.012 4.120 -0.000 0.000 0.304 196 V C 0.412 176.656 176.094 0.251 0.000 1.138 196 V CA 0.752 62.855 62.300 -0.329 0.000 1.266 196 V CB 0.508 31.961 31.823 -0.616 0.000 0.923 196 V HN 0.369 nan 8.190 nan 0.000 0.505 197 M N 5.327 125.111 119.600 0.308 0.000 2.724 197 M HA 0.428 4.908 4.480 -0.000 0.000 0.310 197 M C -1.972 174.194 176.300 -0.223 0.000 1.217 197 M CA -2.058 53.331 55.300 0.148 0.000 0.894 197 M CB 2.550 35.146 32.600 -0.006 0.000 1.719 197 M HN 0.298 nan 8.290 nan 0.000 0.479 198 P HA -0.113 nan 4.420 nan 0.000 0.220 198 P C 0.202 177.375 177.300 -0.212 0.000 1.148 198 P CA 1.297 63.872 63.100 -0.875 0.000 0.803 198 P CB 0.053 31.160 31.700 -0.988 0.000 0.782 199 D N -0.932 119.372 120.400 -0.160 0.000 2.178 199 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 199 D C 1.889 178.233 176.300 0.073 0.000 0.980 199 D CA 0.857 54.829 54.000 -0.047 0.000 0.842 199 D CB -0.209 40.548 40.800 -0.072 0.000 0.948 199 D HN 0.074 nan 8.370 nan 0.000 0.472 200 L N 0.089 121.368 121.223 0.092 0.000 2.046 200 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 200 L C 2.331 179.259 176.870 0.096 0.000 1.077 200 L CA 1.478 56.365 54.840 0.079 0.000 0.747 200 L CB -1.384 40.718 42.059 0.071 0.000 0.896 200 L HN 0.130 nan 8.230 nan 0.000 0.432 201 Y N -1.332 119.063 120.300 0.157 0.000 2.314 201 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 201 Y C 1.215 177.213 175.900 0.163 0.000 1.129 201 Y CA -0.048 58.185 58.100 0.222 0.000 1.201 201 Y CB -0.390 38.287 38.460 0.362 0.000 0.999 201 Y HN -0.062 nan 8.280 nan 0.000 0.541 202 F N 0.401 120.425 119.950 0.123 0.000 2.572 202 F HA 0.060 4.587 4.527 0.000 0.000 0.370 202 F C 0.028 175.858 175.800 0.049 0.000 1.103 202 F CA -1.010 57.018 58.000 0.047 0.000 1.286 202 F CB 0.047 39.006 39.000 -0.068 0.000 1.105 202 F HN -0.051 nan 8.300 nan 0.000 0.583 203 Y N 6.845 126.617 120.300 -0.880 0.000 2.299 203 Y HA 0.369 4.919 4.550 -0.000 0.000 0.326 203 Y C 0.308 175.895 175.900 -0.522 0.000 1.164 203 Y CA -0.513 57.256 58.100 -0.552 0.000 1.234 203 Y CB 0.519 38.698 38.460 -0.467 0.000 1.219 203 Y HN 0.726 nan 8.280 nan 0.000 0.497 204 R N 0.000 120.066 120.500 -0.724 0.000 2.786 204 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 204 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 204 R CB 0.000 30.186 30.300 -0.191 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535