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 1xuv_1_B DATA FIRST_RESID 11 DATA SEQUENCE NPTRITAEPG KQEIIITREF DAPRELVFKA FTDPDLYTQW IGPRGFTTAL DATA SEQUENCE KIFEPKNGGS WQYIQKDPEG NEYAFHGVNH DVTEPERIIS TFEFEGLPEK DATA SEQUENCE GHVILDTARF EALPGDRTKL TSHSVFQTIE DRDGXLQSGX EEGINDSYER DATA SEQUENCE LDELLEKXKK LEH 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.442 175.510 -0.113 0.000 1.280 11 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 11 N CB 0.000 38.357 38.487 -0.216 0.000 1.341 12 P HA 0.280 nan 4.420 nan 0.000 0.278 12 P C -0.629 176.630 177.300 -0.069 0.000 1.238 12 P CA 0.000 63.062 63.100 -0.064 0.000 0.794 12 P CB 0.784 32.453 31.700 -0.052 0.000 0.955 13 T N 3.402 117.945 114.554 -0.018 0.000 2.929 13 T HA 0.255 4.605 4.350 -0.000 0.000 0.331 13 T C 0.379 175.090 174.700 0.018 0.000 1.120 13 T CA -0.541 61.578 62.100 0.031 0.000 0.973 13 T CB 0.022 68.965 68.868 0.126 0.000 1.036 13 T HN 0.240 nan 8.240 nan 0.000 0.502 14 R N 3.099 123.598 120.500 -0.003 0.000 2.298 14 R HA 0.491 4.831 4.340 -0.000 0.000 0.310 14 R C -0.333 175.970 176.300 0.005 0.000 1.068 14 R CA -0.230 55.865 56.100 -0.009 0.000 0.957 14 R CB 0.864 31.148 30.300 -0.026 0.000 1.003 14 R HN 0.546 nan 8.270 nan 0.000 0.454 15 I N 2.137 122.706 120.570 -0.001 0.000 2.447 15 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 15 I C -0.286 175.825 176.117 -0.009 0.000 1.023 15 I CA -0.561 60.740 61.300 0.002 0.000 1.083 15 I CB 2.363 40.362 38.000 -0.001 0.000 1.245 15 I HN 0.459 nan 8.210 nan 0.000 0.434 16 T N 5.417 119.964 114.554 -0.010 0.000 2.756 16 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 16 T C 0.092 174.787 174.700 -0.008 0.000 0.985 16 T CA -0.466 61.624 62.100 -0.016 0.000 0.955 16 T CB 1.285 70.137 68.868 -0.028 0.000 0.930 16 T HN 0.688 nan 8.240 nan 0.000 0.451 17 A N 3.695 126.506 122.820 -0.014 0.000 3.317 17 A HA 0.416 4.736 4.320 -0.000 0.000 0.307 17 A C 0.158 177.729 177.584 -0.023 0.000 1.003 17 A CA -0.735 51.291 52.037 -0.018 0.000 0.882 17 A CB 0.054 19.032 19.000 -0.036 0.000 1.136 17 A HN 0.797 nan 8.150 nan 0.000 0.488 18 E N 2.827 123.020 120.200 -0.013 0.000 2.502 18 E HA 0.098 4.448 4.350 -0.000 0.000 0.261 18 E C -2.094 174.497 176.600 -0.015 0.000 0.974 18 E CA -1.011 55.382 56.400 -0.012 0.000 0.936 18 E CB 0.574 30.271 29.700 -0.005 0.000 0.926 18 E HN 0.475 nan 8.360 nan 0.000 0.459 19 P HA -0.015 nan 4.420 nan 0.000 0.271 19 P C 0.606 177.900 177.300 -0.010 0.000 1.216 19 P CA 0.341 63.431 63.100 -0.018 0.000 0.771 19 P CB 1.036 32.726 31.700 -0.016 0.000 0.864 20 G N 1.984 110.778 108.800 -0.011 0.000 2.195 20 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 20 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 20 G C 0.108 175.012 174.900 0.007 0.000 0.984 20 G CA -0.100 44.999 45.100 -0.001 0.000 0.633 20 G HN 0.587 nan 8.290 nan 0.000 0.525 21 K N 0.330 120.734 120.400 0.006 0.000 2.156 21 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 21 K C 0.910 177.528 176.600 0.029 0.000 0.950 21 K CA -0.363 55.940 56.287 0.026 0.000 0.849 21 K CB 0.985 33.505 32.500 0.033 0.000 1.100 21 K HN 0.365 nan 8.250 nan 0.000 0.434 22 Q N 1.840 121.682 119.800 0.070 0.000 2.286 22 Q HA 0.096 4.436 4.340 -0.000 0.000 0.281 22 Q C -0.623 175.515 176.000 0.230 0.000 0.897 22 Q CA -0.180 55.690 55.803 0.112 0.000 1.023 22 Q CB -0.042 28.773 28.738 0.128 0.000 1.151 22 Q HN 0.590 nan 8.270 nan 0.000 0.445 23 E N 0.153 120.472 120.200 0.199 0.000 2.449 23 E HA 0.686 5.036 4.350 -0.000 0.000 0.278 23 E C -1.332 175.409 176.600 0.235 0.000 0.992 23 E CA -1.145 55.443 56.400 0.314 0.000 0.807 23 E CB 1.641 31.521 29.700 0.300 0.000 1.350 23 E HN 0.210 nan 8.360 nan 0.000 0.462 24 I N 1.433 122.185 120.570 0.303 0.000 2.610 24 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 24 I C -0.975 175.230 176.117 0.148 0.000 1.163 24 I CA -0.755 60.656 61.300 0.185 0.000 1.044 24 I CB 1.903 40.033 38.000 0.217 0.000 1.251 24 I HN 0.486 nan 8.210 nan 0.000 0.424 25 I N 6.616 127.207 120.570 0.035 0.000 2.433 25 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 25 I C -0.648 175.469 176.117 0.001 0.000 1.001 25 I CA -0.612 60.668 61.300 -0.034 0.000 1.119 25 I CB 2.059 39.971 38.000 -0.148 0.000 1.289 25 I HN 0.339 nan 8.210 nan 0.000 0.438 26 I N 4.868 125.452 120.570 0.024 0.000 2.498 26 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 26 I C -0.210 175.930 176.117 0.038 0.000 1.032 26 I CA -0.440 60.894 61.300 0.056 0.000 1.073 26 I CB 2.438 40.512 38.000 0.124 0.000 1.251 26 I HN 0.568 nan 8.210 nan 0.000 0.426 27 T N 3.321 117.881 114.554 0.011 0.000 2.885 27 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 27 T C -0.475 174.178 174.700 -0.077 0.000 1.019 27 T CA -0.851 61.222 62.100 -0.044 0.000 1.010 27 T CB 2.565 71.396 68.868 -0.063 0.000 1.022 27 T HN 0.524 nan 8.240 nan 0.000 0.466 28 R N 1.376 121.762 120.500 -0.190 0.000 2.563 28 R HA 0.277 4.617 4.340 -0.000 0.000 0.262 28 R C -1.368 174.602 176.300 -0.550 0.000 1.128 28 R CA -0.340 55.529 56.100 -0.386 0.000 0.969 28 R CB 2.276 32.243 30.300 -0.556 0.000 1.251 28 R HN 0.957 nan 8.270 nan 0.000 0.442 29 E N 2.247 122.109 120.200 -0.564 0.000 2.250 29 E HA 0.539 4.888 4.350 -0.000 0.000 0.269 29 E C -0.809 175.311 176.600 -0.799 0.000 1.018 29 E CA -0.491 55.628 56.400 -0.469 0.000 0.873 29 E CB 1.336 30.896 29.700 -0.233 0.000 1.134 29 E HN 0.211 nan 8.360 nan 0.000 0.403 30 F N 0.276 120.171 119.950 -0.092 0.000 2.588 30 F HA 0.202 4.729 4.527 -0.000 0.000 0.310 30 F C -0.046 175.726 175.800 -0.046 0.000 1.082 30 F CA -0.941 57.009 58.000 -0.083 0.000 0.929 30 F CB 1.651 40.594 39.000 -0.096 0.000 1.254 30 F HN 0.259 nan 8.300 nan 0.000 0.455 31 D N 2.931 123.418 120.400 0.146 0.000 2.994 31 D HA 0.480 5.120 4.640 -0.000 0.000 0.240 31 D C -0.339 176.013 176.300 0.086 0.000 1.195 31 D CA 0.343 54.392 54.000 0.082 0.000 0.957 31 D CB 0.299 41.129 40.800 0.050 0.000 1.105 31 D HN 0.569 nan 8.370 nan 0.000 0.477 32 A N 1.648 124.528 122.820 0.100 0.000 2.608 32 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 32 A C -2.884 174.743 177.584 0.072 0.000 1.066 32 A CA -1.259 50.820 52.037 0.069 0.000 0.676 32 A CB 1.808 20.831 19.000 0.039 0.000 1.277 32 A HN -0.099 nan 8.150 nan 0.000 0.413 33 P HA 0.113 nan 4.420 nan 0.000 0.271 33 P C 0.547 177.880 177.300 0.055 0.000 1.216 33 P CA -0.185 62.945 63.100 0.051 0.000 0.776 33 P CB 0.645 32.367 31.700 0.038 0.000 0.881 34 R N 2.673 123.216 120.500 0.073 0.000 2.200 34 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 34 R C 1.184 177.506 176.300 0.037 0.000 1.127 34 R CA 1.255 57.414 56.100 0.098 0.000 0.989 34 R CB -0.692 29.691 30.300 0.139 0.000 0.869 34 R HN 0.364 nan 8.270 nan 0.000 0.459 35 E N 1.341 121.545 120.200 0.007 0.000 2.077 35 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 35 E C 1.948 178.562 176.600 0.023 0.000 0.989 35 E CA 0.824 57.216 56.400 -0.013 0.000 0.800 35 E CB -0.338 29.348 29.700 -0.023 0.000 0.746 35 E HN 0.296 nan 8.360 nan 0.000 0.452 36 L N 0.835 122.066 121.223 0.013 0.000 2.095 36 L HA -0.085 4.254 4.340 -0.000 0.000 0.204 36 L C 2.514 179.378 176.870 -0.011 0.000 1.080 36 L CA 0.853 55.693 54.840 -0.001 0.000 0.759 36 L CB -0.435 41.613 42.059 -0.018 0.000 0.914 36 L HN -0.074 nan 8.230 nan 0.000 0.439 37 V N -1.136 118.767 119.914 -0.018 0.000 2.295 37 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 37 V C 2.291 178.415 176.094 0.051 0.000 1.049 37 V CA 1.882 64.155 62.300 -0.046 0.000 1.024 37 V CB -0.823 30.992 31.823 -0.013 0.000 0.648 37 V HN 0.348 nan 8.190 nan 0.000 0.447 38 F N 1.118 120.913 119.950 -0.258 0.000 2.126 38 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 38 F C 2.523 178.272 175.800 -0.085 0.000 1.096 38 F CA 2.327 60.040 58.000 -0.478 0.000 1.255 38 F CB -0.191 38.455 39.000 -0.589 0.000 0.997 38 F HN 0.012 nan 8.300 nan 0.000 0.479 39 K N 0.229 120.717 120.400 0.146 0.000 2.097 39 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 39 K C 2.165 178.843 176.600 0.131 0.000 1.049 39 K CA 1.188 57.556 56.287 0.134 0.000 0.933 39 K CB -0.399 32.156 32.500 0.092 0.000 0.717 39 K HN 0.285 nan 8.250 nan 0.000 0.442 40 A N 0.115 123.004 122.820 0.114 0.000 2.024 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 40 A C 1.722 179.519 177.584 0.354 0.000 1.164 40 A CA 1.170 53.290 52.037 0.138 0.000 0.643 40 A CB -0.574 18.340 19.000 -0.143 0.000 0.806 40 A HN 0.375 nan 8.150 nan 0.000 0.451 41 F N -0.047 120.004 119.950 0.168 0.000 2.473 41 F HA -0.002 4.525 4.527 -0.000 0.000 0.294 41 F C 2.560 178.373 175.800 0.023 0.000 1.103 41 F CA 1.661 59.797 58.000 0.226 0.000 1.442 41 F CB 0.046 39.003 39.000 -0.072 0.000 1.097 41 F HN 0.325 nan 8.300 nan 0.000 0.547 42 T N -4.478 110.158 114.554 0.137 0.000 3.023 42 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 42 T C 0.390 175.257 174.700 0.279 0.000 1.038 42 T CA -0.177 61.999 62.100 0.127 0.000 0.962 42 T CB -0.050 68.844 68.868 0.045 0.000 1.018 42 T HN -0.079 nan 8.240 nan 0.000 0.521 43 D N 2.667 123.207 120.400 0.233 0.000 2.347 43 D HA 0.293 4.933 4.640 -0.000 0.000 0.235 43 D C -1.758 174.610 176.300 0.112 0.000 1.149 43 D CA -2.378 51.730 54.000 0.180 0.000 0.850 43 D CB 2.046 42.917 40.800 0.119 0.000 1.061 43 D HN -0.049 nan 8.370 nan 0.000 0.487 44 P HA -0.164 nan 4.420 nan 0.000 0.217 44 P C 0.649 177.853 177.300 -0.160 0.000 1.158 44 P CA 1.137 64.091 63.100 -0.245 0.000 0.887 44 P CB 0.312 31.982 31.700 -0.049 0.000 0.792 45 D N -1.478 118.895 120.400 -0.045 0.000 2.350 45 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 45 D C 1.834 178.124 176.300 -0.016 0.000 0.968 45 D CA 0.866 54.847 54.000 -0.031 0.000 0.894 45 D CB -0.103 40.696 40.800 -0.002 0.000 0.909 45 D HN 0.274 nan 8.370 nan 0.000 0.520 46 L N -1.082 120.153 121.223 0.019 0.000 2.388 46 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 46 L C 2.235 179.165 176.870 0.100 0.000 1.061 46 L CA 0.007 54.891 54.840 0.073 0.000 0.834 46 L CB -0.283 41.841 42.059 0.109 0.000 1.029 46 L HN -0.110 nan 8.230 nan 0.000 0.473 47 Y N 1.936 122.156 120.300 -0.132 0.000 2.114 47 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 47 Y C 2.873 178.417 175.900 -0.593 0.000 1.165 47 Y CA 2.303 60.185 58.100 -0.362 0.000 1.148 47 Y CB -0.530 37.625 38.460 -0.508 0.000 0.972 47 Y HN 0.304 nan 8.280 nan 0.000 0.504 48 T N -2.244 112.081 114.554 -0.382 0.000 3.051 48 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 48 T C 1.462 175.961 174.700 -0.335 0.000 1.127 48 T CA 1.419 63.266 62.100 -0.421 0.000 1.107 48 T CB -0.308 68.412 68.868 -0.248 0.000 0.898 48 T HN 0.521 nan 8.240 nan 0.000 0.517 49 Q N -0.430 119.239 119.800 -0.219 0.000 2.432 49 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 49 Q C 1.658 177.636 176.000 -0.036 0.000 0.945 49 Q CA 0.652 56.402 55.803 -0.090 0.000 0.924 49 Q CB 0.050 28.790 28.738 0.003 0.000 1.016 49 Q HN 0.962 nan 8.270 nan 0.000 0.503 50 W N -1.410 119.723 121.300 -0.278 0.000 2.661 50 W HA 0.362 5.022 4.660 -0.000 0.000 0.288 50 W C 0.133 176.441 176.519 -0.351 0.000 1.014 50 W CA -0.592 56.596 57.345 -0.261 0.000 1.396 50 W CB -0.184 29.136 29.460 -0.234 0.000 0.963 50 W HN -0.127 nan 8.180 nan 0.000 0.584 51 I N 3.204 122.958 120.570 -1.361 0.000 2.836 51 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 51 I C 0.983 176.653 176.117 -0.744 0.000 1.174 51 I CA 1.950 62.386 61.300 -1.440 0.000 1.405 51 I CB 0.298 37.157 38.000 -1.902 0.000 1.385 51 I HN 0.384 nan 8.210 nan 0.000 0.594 52 G N 6.148 114.575 108.800 -0.621 0.000 2.755 52 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 52 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 52 G C -2.811 171.860 174.900 -0.382 0.000 1.427 52 G CA -0.578 44.247 45.100 -0.460 0.000 0.873 52 G HN 0.671 nan 8.290 nan 0.000 0.580 53 P HA 0.342 nan 4.420 nan 0.000 0.272 53 P C 0.331 177.537 177.300 -0.156 0.000 1.230 53 P CA -0.529 62.327 63.100 -0.406 0.000 0.788 53 P CB 0.671 31.988 31.700 -0.639 0.000 0.949 54 R N 1.024 121.497 120.500 -0.045 0.000 2.638 54 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 54 R C 1.442 177.858 176.300 0.195 0.000 1.006 54 R CA 1.859 57.993 56.100 0.057 0.000 1.088 54 R CB -1.093 29.229 30.300 0.037 0.000 0.950 54 R HN 0.861 nan 8.270 nan 0.000 0.419 55 G N 2.089 110.988 108.800 0.165 0.000 2.179 55 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 55 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 55 G C -0.295 174.711 174.900 0.177 0.000 0.977 55 G CA 0.150 45.344 45.100 0.157 0.000 0.641 55 G HN 0.438 nan 8.290 nan 0.000 0.533 56 F N 1.209 121.144 119.950 -0.024 0.000 2.425 56 F HA 0.684 5.211 4.527 -0.000 0.000 0.331 56 F C 0.808 176.593 175.800 -0.027 0.000 1.085 56 F CA -0.386 57.608 58.000 -0.010 0.000 1.028 56 F CB 2.063 41.040 39.000 -0.038 0.000 1.177 56 F HN -0.075 nan 8.300 nan 0.000 0.487 57 T N 1.396 116.026 114.554 0.127 0.000 2.823 57 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 57 T C -0.569 174.182 174.700 0.085 0.000 0.998 57 T CA -0.588 61.548 62.100 0.061 0.000 0.994 57 T CB 1.239 70.122 68.868 0.026 0.000 0.960 57 T HN 0.460 nan 8.240 nan 0.000 0.448 58 T N 2.601 117.155 114.554 0.001 0.000 2.812 58 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 58 T C -0.566 174.127 174.700 -0.012 0.000 0.990 58 T CA -0.617 61.472 62.100 -0.018 0.000 0.960 58 T CB 1.320 70.036 68.868 -0.254 0.000 0.948 58 T HN 0.724 nan 8.240 nan 0.000 0.438 59 A N 3.913 126.783 122.820 0.084 0.000 2.331 59 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 59 A C -0.426 177.251 177.584 0.155 0.000 1.138 59 A CA -0.744 51.342 52.037 0.081 0.000 0.790 59 A CB 0.617 19.669 19.000 0.086 0.000 1.206 59 A HN 0.845 nan 8.150 nan 0.000 0.470 60 L N 2.463 123.754 121.223 0.114 0.000 2.350 60 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 60 L C 1.037 178.017 176.870 0.183 0.000 1.099 60 L CA -0.500 54.455 54.840 0.191 0.000 0.808 60 L CB 1.143 43.256 42.059 0.091 0.000 1.149 60 L HN 0.826 nan 8.230 nan 0.000 0.442 61 K N 2.386 122.923 120.400 0.228 0.000 2.329 61 K HA 0.395 4.715 4.320 -0.000 0.000 0.198 61 K C -0.083 176.615 176.600 0.162 0.000 1.085 61 K CA 0.460 56.843 56.287 0.159 0.000 0.961 61 K CB 1.197 33.774 32.500 0.127 0.000 0.971 61 K HN 0.370 nan 8.250 nan 0.000 0.502 62 I N 0.169 120.881 120.570 0.236 0.000 2.722 62 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 62 I C -1.560 174.802 176.117 0.408 0.000 1.267 62 I CA -0.767 60.674 61.300 0.234 0.000 1.036 62 I CB 2.092 40.179 38.000 0.145 0.000 1.281 62 I HN -0.101 nan 8.210 nan 0.000 0.423 63 F N 4.723 124.766 119.950 0.155 0.000 3.152 63 F HA 0.365 4.892 4.527 -0.000 0.000 0.367 63 F C -0.711 175.154 175.800 0.107 0.000 1.272 63 F CA -0.230 57.866 58.000 0.159 0.000 1.172 63 F CB 1.187 40.251 39.000 0.106 0.000 1.552 63 F HN 0.430 nan 8.300 nan 0.000 0.616 64 E N 7.057 127.144 120.200 -0.188 0.000 2.489 64 E HA 0.262 4.612 4.350 -0.000 0.000 0.232 64 E C -2.368 174.079 176.600 -0.255 0.000 0.990 64 E CA -1.905 54.409 56.400 -0.144 0.000 0.768 64 E CB 1.164 30.850 29.700 -0.023 0.000 1.270 64 E HN 0.210 nan 8.360 nan 0.000 0.423 65 P HA -0.041 nan 4.420 nan 0.000 0.231 65 P C -1.091 176.158 177.300 -0.085 0.000 1.756 65 P CA 0.249 63.175 63.100 -0.289 0.000 0.990 65 P CB -0.446 31.081 31.700 -0.287 0.000 1.973 66 K N -0.389 119.979 120.400 -0.053 0.000 2.555 66 K HA 0.419 4.739 4.320 -0.000 0.000 0.279 66 K C -0.806 175.794 176.600 -0.000 0.000 0.986 66 K CA -1.132 55.151 56.287 -0.006 0.000 0.880 66 K CB 0.514 33.011 32.500 -0.006 0.000 1.474 66 K HN -0.327 nan 8.250 nan 0.000 0.433 67 N N 0.344 119.042 118.700 -0.003 0.000 2.357 67 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 67 N C 0.942 176.434 175.510 -0.030 0.000 1.250 67 N CA 2.010 55.043 53.050 -0.029 0.000 0.862 67 N CB 0.472 38.926 38.487 -0.055 0.000 1.066 67 N HN 0.939 nan 8.380 nan 0.000 0.468 68 G N 0.366 109.149 108.800 -0.029 0.000 2.184 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 68 G C 0.532 175.435 174.900 0.006 0.000 0.975 68 G CA 0.150 45.242 45.100 -0.015 0.000 0.642 68 G HN 0.880 nan 8.290 nan 0.000 0.536 69 G N -0.293 108.516 108.800 0.015 0.000 2.476 69 G HA2 0.574 4.534 3.960 -0.000 0.000 0.269 69 G HA3 0.574 4.534 3.960 -0.000 0.000 0.269 69 G C 0.096 175.025 174.900 0.048 0.000 1.195 69 G CA 0.740 45.850 45.100 0.018 0.000 0.843 69 G HN 0.666 nan 8.290 nan 0.000 0.545 70 S N 0.603 116.325 115.700 0.037 0.000 2.638 70 S HA 0.761 5.231 4.470 -0.000 0.000 0.298 70 S C -0.693 173.975 174.600 0.113 0.000 1.111 70 S CA -0.591 57.618 58.200 0.015 0.000 1.027 70 S CB 1.121 64.304 63.200 -0.029 0.000 1.064 70 S HN 0.701 nan 8.310 nan 0.000 0.525 71 W N 1.109 122.435 121.300 0.043 0.000 3.107 71 W HA 0.717 5.377 4.660 -0.000 0.000 0.331 71 W C -1.616 174.998 176.519 0.157 0.000 1.204 71 W CA -0.765 56.645 57.345 0.109 0.000 1.184 71 W CB 1.186 30.701 29.460 0.092 0.000 1.421 71 W HN 0.693 nan 8.180 nan 0.000 0.544 72 Q N 2.898 122.995 119.800 0.495 0.000 2.364 72 Q HA 0.365 4.705 4.340 -0.000 0.000 0.257 72 Q C -2.195 174.073 176.000 0.447 0.000 0.956 72 Q CA -0.453 55.511 55.803 0.269 0.000 0.924 72 Q CB 2.432 31.207 28.738 0.061 0.000 1.413 72 Q HN 0.582 nan 8.270 nan 0.000 0.418 73 Y N 1.488 122.068 120.300 0.467 0.000 2.615 73 Y HA 0.843 5.393 4.550 -0.000 0.000 0.341 73 Y C -1.346 174.780 175.900 0.376 0.000 1.089 73 Y CA -1.277 57.044 58.100 0.367 0.000 1.049 73 Y CB 1.578 40.246 38.460 0.348 0.000 1.296 73 Y HN 0.431 nan 8.280 nan 0.000 0.470 74 I N 2.560 123.464 120.570 0.556 0.000 2.466 74 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 74 I C -0.965 175.436 176.117 0.474 0.000 1.026 74 I CA -0.831 60.741 61.300 0.453 0.000 1.078 74 I CB 2.109 40.254 38.000 0.242 0.000 1.249 74 I HN 0.655 nan 8.210 nan 0.000 0.429 75 Q N 5.054 125.209 119.800 0.593 0.000 2.266 75 Q HA 0.572 4.912 4.340 -0.000 0.000 0.261 75 Q C -1.214 175.068 176.000 0.469 0.000 0.985 75 Q CA -1.134 54.989 55.803 0.533 0.000 0.873 75 Q CB 2.527 31.679 28.738 0.690 0.000 1.306 75 Q HN 0.334 nan 8.270 nan 0.000 0.447 76 K N 1.752 122.310 120.400 0.264 0.000 2.345 76 K HA 0.215 4.535 4.320 -0.000 0.000 0.255 76 K C -0.988 175.472 176.600 -0.234 0.000 0.934 76 K CA -0.785 55.546 56.287 0.074 0.000 0.801 76 K CB 1.218 33.728 32.500 0.016 0.000 1.137 76 K HN 0.553 nan 8.250 nan 0.000 0.424 77 D N 2.179 122.336 120.400 -0.405 0.000 2.377 77 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 77 D C -1.789 174.267 176.300 -0.406 0.000 1.196 77 D CA -1.710 51.739 54.000 -0.917 0.000 0.962 77 D CB 0.430 40.913 40.800 -0.529 0.000 1.127 77 D HN 0.252 nan 8.370 nan 0.000 0.471 78 P HA 0.040 nan 4.420 nan 0.000 0.286 78 P C -0.289 176.959 177.300 -0.087 0.000 1.577 78 P CA 0.534 63.553 63.100 -0.135 0.000 0.805 78 P CB -0.135 31.521 31.700 -0.074 0.000 1.706 79 E N -1.635 118.509 120.200 -0.095 0.000 2.701 79 E HA 0.237 4.587 4.350 -0.000 0.000 0.201 79 E C 1.252 177.820 176.600 -0.053 0.000 0.961 79 E CA 0.518 56.885 56.400 -0.055 0.000 1.659 79 E CB 0.420 30.098 29.700 -0.037 0.000 1.970 79 E HN 0.258 nan 8.360 nan 0.000 1.021 80 G N 0.789 109.547 108.800 -0.070 0.000 2.935 80 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.213 80 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.213 80 G C -0.221 174.631 174.900 -0.080 0.000 0.984 80 G CA -0.615 44.448 45.100 -0.061 0.000 0.790 80 G HN 0.006 nan 8.290 nan 0.000 0.538 81 N N 1.809 120.449 118.700 -0.099 0.000 2.454 81 N HA 0.294 5.034 4.740 -0.000 0.000 0.254 81 N C -0.150 175.189 175.510 -0.285 0.000 1.228 81 N CA 0.659 53.594 53.050 -0.191 0.000 0.900 81 N CB 0.805 39.189 38.487 -0.171 0.000 1.089 81 N HN 0.560 nan 8.380 nan 0.000 0.449 82 E N 1.159 121.131 120.200 -0.380 0.000 2.207 82 E HA 0.373 4.723 4.350 -0.000 0.000 0.270 82 E C -1.062 175.247 176.600 -0.484 0.000 0.927 82 E CA -0.553 55.689 56.400 -0.264 0.000 0.799 82 E CB 1.293 30.934 29.700 -0.099 0.000 1.172 82 E HN 0.433 nan 8.360 nan 0.000 0.404 83 Y N 0.283 120.717 120.300 0.224 0.000 2.327 83 Y HA 0.474 5.024 4.550 -0.000 0.000 0.325 83 Y C -0.227 175.729 175.900 0.092 0.000 0.999 83 Y CA -0.970 57.279 58.100 0.248 0.000 1.195 83 Y CB 1.766 40.486 38.460 0.434 0.000 1.132 83 Y HN 0.521 nan 8.280 nan 0.000 0.455 84 A N 4.066 126.853 122.820 -0.055 0.000 2.305 84 A HA 0.905 5.224 4.320 -0.000 0.000 0.322 84 A C -1.311 176.024 177.584 -0.415 0.000 1.187 84 A CA -0.412 51.569 52.037 -0.095 0.000 0.825 84 A CB 0.365 19.320 19.000 -0.075 0.000 1.164 84 A HN 0.623 nan 8.150 nan 0.000 0.498 85 F N 1.821 121.737 119.950 -0.057 0.000 2.599 85 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 85 F C 0.348 175.898 175.800 -0.418 0.000 1.076 85 F CA -0.383 57.444 58.000 -0.289 0.000 0.937 85 F CB 2.243 40.930 39.000 -0.522 0.000 1.282 85 F HN 0.828 nan 8.300 nan 0.000 0.460 86 H N -0.496 118.208 119.070 -0.610 0.000 3.014 86 H HA 0.873 5.429 4.556 -0.000 0.000 0.337 86 H C -1.244 173.237 175.328 -1.411 0.000 1.320 86 H CA -1.176 54.216 56.048 -1.094 0.000 1.128 86 H CB 1.555 30.971 29.762 -0.576 0.000 1.862 86 H HN 0.929 nan 8.280 nan 0.000 0.536 87 G N -0.287 107.440 108.800 -1.788 0.000 2.488 87 G HA2 0.498 4.458 3.960 -0.000 0.000 0.301 87 G HA3 0.498 4.458 3.960 -0.000 0.000 0.301 87 G C -1.348 173.120 174.900 -0.719 0.000 1.339 87 G CA -0.200 44.266 45.100 -1.056 0.000 0.803 87 G HN 1.102 nan 8.290 nan 0.000 0.482 88 V N -2.046 117.781 119.914 -0.144 0.000 2.789 88 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 88 V C -1.054 175.169 176.094 0.215 0.000 1.073 88 V CA -1.450 60.866 62.300 0.026 0.000 0.921 88 V CB 1.985 33.818 31.823 0.015 0.000 1.009 88 V HN 0.579 nan 8.190 nan 0.000 0.426 89 N N 2.038 120.872 118.700 0.225 0.000 2.422 89 N HA 0.253 4.993 4.740 -0.000 0.000 0.264 89 N C 0.467 176.071 175.510 0.158 0.000 1.063 89 N CA 0.060 53.236 53.050 0.210 0.000 0.959 89 N CB 1.343 39.913 38.487 0.139 0.000 1.087 89 N HN 1.061 nan 8.380 nan 0.000 0.483 90 H N 1.449 120.575 119.070 0.094 0.000 2.372 90 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 90 H C -0.495 174.870 175.328 0.061 0.000 1.065 90 H CA 1.170 57.257 56.048 0.065 0.000 1.364 90 H CB 0.511 30.308 29.762 0.059 0.000 1.406 90 H HN 0.613 nan 8.280 nan 0.000 0.521 91 D N -0.564 119.933 120.400 0.163 0.000 2.927 91 D HA 0.282 4.922 4.640 -0.000 0.000 0.219 91 D C -1.789 174.593 176.300 0.137 0.000 1.248 91 D CA -0.644 53.419 54.000 0.105 0.000 0.861 91 D CB 1.848 42.754 40.800 0.177 0.000 1.677 91 D HN -0.013 nan 8.370 nan 0.000 0.511 92 V N 3.283 123.266 119.914 0.115 0.000 2.419 92 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 92 V C -0.509 175.683 176.094 0.162 0.000 1.017 92 V CA -0.541 61.869 62.300 0.183 0.000 0.844 92 V CB 1.733 33.635 31.823 0.132 0.000 1.011 92 V HN 0.717 nan 8.190 nan 0.000 0.429 93 T N 3.880 118.538 114.554 0.174 0.000 2.892 93 T HA 0.285 4.635 4.350 -0.000 0.000 0.311 93 T C -0.346 174.188 174.700 -0.277 0.000 1.033 93 T CA -0.361 61.736 62.100 -0.006 0.000 0.991 93 T CB 1.293 70.166 68.868 0.008 0.000 0.981 93 T HN 0.619 nan 8.240 nan 0.000 0.457 94 E N 4.805 124.686 120.200 -0.532 0.000 2.316 94 E HA 0.156 4.506 4.350 -0.000 0.000 0.275 94 E C -1.916 174.285 176.600 -0.665 0.000 1.029 94 E CA -1.595 54.097 56.400 -1.179 0.000 0.871 94 E CB 1.096 30.333 29.700 -0.770 0.000 1.022 94 E HN 0.309 nan 8.360 nan 0.000 0.418 95 P HA 0.255 nan 4.420 nan 0.000 0.279 95 P C -0.011 177.021 177.300 -0.445 0.000 1.819 95 P CA -0.189 62.287 63.100 -1.041 0.000 1.258 95 P CB 0.656 32.048 31.700 -0.513 0.000 1.656 96 E N 1.356 121.394 120.200 -0.270 0.000 2.042 96 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 96 E C 1.176 177.970 176.600 0.322 0.000 0.974 96 E CA 1.004 57.435 56.400 0.053 0.000 0.806 96 E CB 0.348 30.054 29.700 0.010 0.000 0.769 96 E HN 0.486 nan 8.360 nan 0.000 0.451 97 R N -0.726 120.009 120.500 0.392 0.000 2.741 97 R HA 0.533 4.873 4.340 -0.000 0.000 0.276 97 R C -1.619 174.952 176.300 0.451 0.000 1.028 97 R CA -0.576 55.811 56.100 0.479 0.000 0.865 97 R CB 0.549 30.997 30.300 0.248 0.000 1.268 97 R HN -0.059 nan 8.270 nan 0.000 0.475 98 I N 1.849 122.621 120.570 0.337 0.000 2.571 98 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 98 I C -0.824 175.397 176.117 0.173 0.000 1.115 98 I CA -0.835 60.599 61.300 0.224 0.000 1.045 98 I CB 2.337 40.419 38.000 0.137 0.000 1.238 98 I HN 0.438 nan 8.210 nan 0.000 0.424 99 I N 5.460 126.134 120.570 0.174 0.000 2.466 99 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 99 I C -0.395 175.841 176.117 0.199 0.000 1.026 99 I CA -0.186 61.210 61.300 0.160 0.000 1.078 99 I CB 2.029 40.121 38.000 0.153 0.000 1.249 99 I HN 0.671 nan 8.210 nan 0.000 0.429 100 S N 2.409 118.226 115.700 0.195 0.000 2.615 100 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 100 S C -0.448 174.312 174.600 0.266 0.000 1.161 100 S CA -0.829 57.533 58.200 0.271 0.000 0.817 100 S CB 1.773 65.212 63.200 0.398 0.000 1.131 100 S HN 0.621 nan 8.310 nan 0.000 0.467 101 T N -0.790 113.926 114.554 0.271 0.000 2.874 101 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 101 T C -0.763 174.166 174.700 0.382 0.000 0.994 101 T CA -0.534 61.689 62.100 0.206 0.000 1.015 101 T CB 0.647 69.559 68.868 0.074 0.000 1.028 101 T HN 1.052 nan 8.240 nan 0.000 0.523 102 F N 0.247 120.259 119.950 0.103 0.000 2.588 102 F HA 0.574 5.101 4.527 -0.000 0.000 0.318 102 F C -0.980 174.839 175.800 0.033 0.000 1.155 102 F CA -0.795 57.321 58.000 0.193 0.000 0.967 102 F CB 1.770 40.928 39.000 0.264 0.000 1.236 102 F HN 0.912 nan 8.300 nan 0.000 0.455 103 E N 5.907 125.893 120.200 -0.358 0.000 2.275 103 E HA 0.329 4.679 4.350 -0.000 0.000 0.270 103 E C -2.076 174.405 176.600 -0.199 0.000 0.882 103 E CA -0.855 55.411 56.400 -0.223 0.000 0.758 103 E CB 1.689 31.120 29.700 -0.447 0.000 1.195 103 E HN 0.503 nan 8.360 nan 0.000 0.419 104 F N 4.281 124.196 119.950 -0.058 0.000 2.391 104 F HA 0.301 4.828 4.527 -0.000 0.000 0.359 104 F C 0.514 176.215 175.800 -0.165 0.000 1.122 104 F CA -0.717 57.201 58.000 -0.136 0.000 1.120 104 F CB 1.013 40.094 39.000 0.137 0.000 1.142 104 F HN 0.607 nan 8.300 nan 0.000 0.483 105 E N 2.970 122.853 120.200 -0.528 0.000 2.516 105 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 105 E C 1.794 177.940 176.600 -0.756 0.000 1.069 105 E CA 0.605 56.719 56.400 -0.475 0.000 0.876 105 E CB 0.098 29.640 29.700 -0.263 0.000 0.843 105 E HN 0.928 nan 8.360 nan 0.000 0.530 106 G N 0.850 108.642 108.800 -1.679 0.000 2.985 106 G HA2 0.058 4.018 3.960 -0.000 0.000 0.209 106 G HA3 0.058 4.018 3.960 -0.000 0.000 0.209 106 G C 0.561 175.008 174.900 -0.755 0.000 1.165 106 G CA -0.246 44.064 45.100 -1.316 0.000 0.776 106 G HN 0.025 nan 8.290 nan 0.000 0.541 107 L N 0.976 121.824 121.223 -0.625 0.000 2.417 107 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 107 L C -0.597 176.184 176.870 -0.148 0.000 1.158 107 L CA -1.642 53.072 54.840 -0.210 0.000 0.819 107 L CB 1.235 43.236 42.059 -0.096 0.000 1.112 107 L HN -0.035 nan 8.230 nan 0.000 0.458 108 P HA -0.075 nan 4.420 nan 0.000 0.216 108 P C -0.098 177.186 177.300 -0.026 0.000 1.153 108 P CA 1.119 64.187 63.100 -0.053 0.000 0.844 108 P CB 0.353 32.036 31.700 -0.029 0.000 0.787 109 E N 0.483 120.684 120.200 0.001 0.000 2.191 109 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 109 E C 0.059 176.740 176.600 0.135 0.000 0.972 109 E CA -0.906 55.538 56.400 0.074 0.000 0.804 109 E CB 1.158 30.946 29.700 0.145 0.000 1.110 109 E HN -0.020 nan 8.360 nan 0.000 0.394 110 K N 0.360 120.819 120.400 0.098 0.000 2.098 110 K HA 0.376 4.696 4.320 -0.000 0.000 0.244 110 K C 0.961 177.622 176.600 0.102 0.000 1.014 110 K CA -0.019 56.320 56.287 0.087 0.000 0.917 110 K CB 1.028 33.545 32.500 0.029 0.000 1.072 110 K HN 0.860 nan 8.250 nan 0.000 0.477 111 G N 0.446 109.280 108.800 0.057 0.000 2.194 111 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 111 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 111 G C -0.171 174.682 174.900 -0.078 0.000 0.987 111 G CA -0.248 44.836 45.100 -0.025 0.000 0.635 111 G HN 0.642 nan 8.290 nan 0.000 0.520 112 H N 0.711 119.811 119.070 0.050 0.000 2.969 112 H HA 0.476 5.032 4.556 -0.000 0.000 0.269 112 H C -0.330 175.053 175.328 0.092 0.000 1.223 112 H CA 0.274 56.375 56.048 0.090 0.000 1.400 112 H CB 0.909 30.747 29.762 0.126 0.000 1.500 112 H HN 0.148 nan 8.280 nan 0.000 0.486 113 V N 5.839 125.822 119.914 0.115 0.000 2.680 113 V HA 0.369 4.489 4.120 -0.000 0.000 0.309 113 V C 0.390 176.517 176.094 0.054 0.000 1.052 113 V CA -0.758 61.593 62.300 0.084 0.000 0.908 113 V CB 2.459 34.293 31.823 0.019 0.000 1.001 113 V HN 0.519 nan 8.190 nan 0.000 0.431 114 I N 4.007 124.605 120.570 0.047 0.000 2.562 114 I HA 0.493 4.663 4.170 -0.000 0.000 0.301 114 I C -0.934 175.143 176.117 -0.067 0.000 1.003 114 I CA -0.887 60.334 61.300 -0.133 0.000 1.127 114 I CB 1.979 39.757 38.000 -0.370 0.000 1.304 114 I HN 0.374 nan 8.210 nan 0.000 0.446 115 L N 4.846 125.987 121.223 -0.136 0.000 2.287 115 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 115 L C -1.031 175.772 176.870 -0.112 0.000 1.022 115 L CA 0.058 54.850 54.840 -0.080 0.000 0.814 115 L CB 0.785 42.783 42.059 -0.103 0.000 1.217 115 L HN 0.422 nan 8.230 nan 0.000 0.420 116 D N 3.085 123.472 120.400 -0.022 0.000 2.192 116 D HA 0.508 5.148 4.640 -0.000 0.000 0.246 116 D C -0.745 175.570 176.300 0.024 0.000 1.042 116 D CA -0.124 53.869 54.000 -0.012 0.000 0.847 116 D CB 1.980 42.805 40.800 0.041 0.000 1.186 116 D HN 0.466 nan 8.370 nan 0.000 0.461 117 T N 0.845 115.415 114.554 0.026 0.000 2.847 117 T HA 0.619 4.969 4.350 -0.000 0.000 0.291 117 T C -0.500 174.231 174.700 0.052 0.000 0.998 117 T CA -0.646 61.485 62.100 0.051 0.000 0.967 117 T CB 1.369 70.260 68.868 0.039 0.000 0.954 117 T HN 0.365 nan 8.240 nan 0.000 0.441 118 A N 3.600 126.435 122.820 0.025 0.000 2.271 118 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 118 A C -0.012 177.460 177.584 -0.187 0.000 1.245 118 A CA -0.812 51.140 52.037 -0.141 0.000 0.857 118 A CB 0.709 19.588 19.000 -0.201 0.000 1.175 118 A HN 0.774 nan 8.150 nan 0.000 0.512 119 R N 2.158 122.472 120.500 -0.311 0.000 2.445 119 R HA 0.659 4.999 4.340 -0.000 0.000 0.308 119 R C -1.934 174.131 176.300 -0.392 0.000 0.961 119 R CA -0.342 55.654 56.100 -0.172 0.000 0.862 119 R CB 0.671 30.939 30.300 -0.053 0.000 1.144 119 R HN 0.504 nan 8.270 nan 0.000 0.447 120 F N 2.582 122.543 119.950 0.018 0.000 2.402 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.355 120 F C -0.048 175.763 175.800 0.017 0.000 1.123 120 F CA -0.785 57.227 58.000 0.019 0.000 1.021 120 F CB 1.855 40.895 39.000 0.068 0.000 1.160 120 F HN 0.464 nan 8.300 nan 0.000 0.451 121 E N 2.153 122.432 120.200 0.131 0.000 2.222 121 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 121 E C -0.895 175.750 176.600 0.076 0.000 0.884 121 E CA -0.765 55.685 56.400 0.083 0.000 0.764 121 E CB 1.745 31.466 29.700 0.035 0.000 1.169 121 E HN 0.664 nan 8.360 nan 0.000 0.413 122 A N 4.390 127.245 122.820 0.059 0.000 2.407 122 A HA 0.536 4.856 4.320 -0.000 0.000 0.248 122 A C -0.578 177.025 177.584 0.031 0.000 1.082 122 A CA -0.109 51.956 52.037 0.047 0.000 0.785 122 A CB 0.136 19.155 19.000 0.031 0.000 1.020 122 A HN 0.639 nan 8.150 nan 0.000 0.489 123 L N 2.326 123.566 121.223 0.029 0.000 2.309 123 L HA 0.503 4.843 4.340 -0.000 0.000 0.261 123 L C -2.101 174.776 176.870 0.013 0.000 1.021 123 L CA -2.318 52.532 54.840 0.015 0.000 0.823 123 L CB 2.231 44.296 42.059 0.010 0.000 1.366 123 L HN 0.519 nan 8.230 nan 0.000 0.423 124 P HA 0.069 nan 4.420 nan 0.000 0.268 124 P C 0.421 177.725 177.300 0.006 0.000 1.204 124 P CA 0.497 63.600 63.100 0.004 0.000 0.768 124 P CB 0.847 32.546 31.700 -0.001 0.000 0.842 125 G N 2.550 111.354 108.800 0.007 0.000 2.165 125 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 125 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 125 G C 0.197 175.108 174.900 0.018 0.000 1.035 125 G CA 0.027 45.132 45.100 0.009 0.000 0.744 125 G HN 0.604 nan 8.290 nan 0.000 0.501 126 D N -1.076 119.336 120.400 0.021 0.000 2.708 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 126 D C 1.041 177.366 176.300 0.041 0.000 1.146 126 D CA 1.782 55.801 54.000 0.032 0.000 0.662 126 D CB -0.265 40.556 40.800 0.036 0.000 1.059 126 D HN 0.881 nan 8.370 nan 0.000 0.428 127 R N -1.024 119.500 120.500 0.040 0.000 2.810 127 R HA 0.717 5.057 4.340 -0.000 0.000 0.245 127 R C 0.126 176.468 176.300 0.070 0.000 1.168 127 R CA -0.598 55.534 56.100 0.053 0.000 1.096 127 R CB 1.323 31.642 30.300 0.032 0.000 1.259 127 R HN -0.097 nan 8.270 nan 0.000 0.518 128 T N 0.723 115.337 114.554 0.101 0.000 2.912 128 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 128 T C -1.196 173.566 174.700 0.102 0.000 1.052 128 T CA -0.818 61.363 62.100 0.135 0.000 0.996 128 T CB 1.901 70.903 68.868 0.223 0.000 1.070 128 T HN 0.349 nan 8.240 nan 0.000 0.465 129 K N 2.820 123.258 120.400 0.063 0.000 2.450 129 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 129 K C -1.432 175.145 176.600 -0.038 0.000 0.953 129 K CA -0.845 55.432 56.287 -0.016 0.000 0.844 129 K CB 1.029 33.508 32.500 -0.036 0.000 1.103 129 K HN 0.412 nan 8.250 nan 0.000 0.429 130 L N 3.693 124.866 121.223 -0.084 0.000 2.282 130 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 130 L C -1.126 175.628 176.870 -0.193 0.000 1.033 130 L CA 0.330 55.038 54.840 -0.220 0.000 0.807 130 L CB 1.814 43.785 42.059 -0.146 0.000 1.209 130 L HN 0.585 nan 8.230 nan 0.000 0.423 131 T N 3.603 118.025 114.554 -0.220 0.000 2.842 131 T HA 0.404 4.754 4.350 -0.000 0.000 0.308 131 T C -0.294 174.348 174.700 -0.097 0.000 1.041 131 T CA -0.343 61.685 62.100 -0.121 0.000 0.964 131 T CB 0.728 69.539 68.868 -0.096 0.000 0.972 131 T HN 0.636 nan 8.240 nan 0.000 0.460 132 S N 2.731 118.424 115.700 -0.012 0.000 2.480 132 S HA 0.336 4.806 4.470 -0.000 0.000 0.286 132 S C -0.521 174.143 174.600 0.108 0.000 1.180 132 S CA -0.644 57.588 58.200 0.053 0.000 1.075 132 S CB 0.478 63.758 63.200 0.134 0.000 0.996 132 S HN 0.767 nan 8.310 nan 0.000 0.487 133 H N 1.707 120.777 119.070 -0.001 0.000 2.708 133 H HA 0.404 4.960 4.556 -0.000 0.000 0.320 133 H C -1.011 174.313 175.328 -0.007 0.000 0.991 133 H CA -0.478 55.574 56.048 0.008 0.000 1.243 133 H CB 0.551 30.314 29.762 0.002 0.000 1.446 133 H HN 0.498 nan 8.280 nan 0.000 0.502 134 S N 4.804 120.645 115.700 0.234 0.000 2.448 134 S HA 0.241 4.711 4.470 -0.000 0.000 0.320 134 S C -0.530 174.088 174.600 0.031 0.000 1.071 134 S CA -0.711 57.488 58.200 -0.002 0.000 1.113 134 S CB 1.122 64.314 63.200 -0.014 0.000 0.972 134 S HN 0.377 nan 8.310 nan 0.000 0.465 135 V N 5.129 124.937 119.914 -0.177 0.000 2.347 135 V HA 0.484 4.604 4.120 -0.000 0.000 0.280 135 V C -0.495 175.509 176.094 -0.150 0.000 1.021 135 V CA -0.613 61.655 62.300 -0.054 0.000 0.847 135 V CB 0.256 31.997 31.823 -0.137 0.000 0.990 135 V HN 0.729 nan 8.190 nan 0.000 0.444 136 F N 1.846 121.816 119.950 0.033 0.000 2.408 136 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 136 F C 1.514 177.344 175.800 0.050 0.000 1.082 136 F CA -0.408 57.626 58.000 0.057 0.000 1.032 136 F CB 1.118 40.160 39.000 0.070 0.000 1.259 136 F HN 0.354 nan 8.300 nan 0.000 0.503 137 Q N 0.219 120.167 119.800 0.247 0.000 2.084 137 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 137 Q C 0.307 176.388 176.000 0.135 0.000 0.978 137 Q CA 1.651 57.536 55.803 0.135 0.000 0.844 137 Q CB 0.034 28.823 28.738 0.084 0.000 0.898 137 Q HN 0.797 nan 8.270 nan 0.000 0.426 138 T N -4.425 110.241 114.554 0.187 0.000 2.843 138 T HA 0.344 4.694 4.350 -0.000 0.000 0.302 138 T C 1.097 175.861 174.700 0.107 0.000 1.232 138 T CA -0.308 61.869 62.100 0.127 0.000 1.009 138 T CB 0.297 69.233 68.868 0.113 0.000 1.254 138 T HN 0.151 nan 8.240 nan 0.000 0.504 139 I N -0.094 120.510 120.570 0.057 0.000 2.208 139 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 139 I C 2.461 178.560 176.117 -0.030 0.000 1.097 139 I CA 1.532 62.835 61.300 0.005 0.000 1.363 139 I CB -0.848 37.155 38.000 0.004 0.000 1.051 139 I HN 0.785 nan 8.210 nan 0.000 0.413 140 E N 1.812 122.018 120.200 0.010 0.000 2.077 140 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 140 E C 1.394 177.988 176.600 -0.008 0.000 0.989 140 E CA 1.710 58.112 56.400 0.003 0.000 0.800 140 E CB -0.697 29.024 29.700 0.036 0.000 0.746 140 E HN 0.533 nan 8.360 nan 0.000 0.452 141 D N 0.955 121.391 120.400 0.061 0.000 2.123 141 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 141 D C 1.988 178.190 176.300 -0.162 0.000 0.992 141 D CA 0.933 55.005 54.000 0.120 0.000 0.833 141 D CB -0.302 40.721 40.800 0.372 0.000 0.954 141 D HN 0.062 nan 8.370 nan 0.000 0.455 142 R N 1.107 121.327 120.500 -0.467 0.000 2.073 142 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 142 R C 1.266 177.201 176.300 -0.608 0.000 1.134 142 R CA 1.388 56.775 56.100 -1.189 0.000 0.952 142 R CB -0.522 29.346 30.300 -0.721 0.000 0.850 142 R HN 0.129 nan 8.270 nan 0.000 0.433 143 D N -0.123 120.099 120.400 -0.296 0.000 2.097 143 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 143 D C 1.102 177.324 176.300 -0.129 0.000 0.989 143 D CA 1.327 55.224 54.000 -0.171 0.000 0.827 143 D CB -0.813 39.929 40.800 -0.096 0.000 0.966 143 D HN 0.361 nan 8.370 nan 0.000 0.456 147 Q N 0.675 120.446 119.800 -0.048 0.000 2.226 147 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 147 Q C 1.305 177.293 176.000 -0.019 0.000 0.975 147 Q CA 1.639 57.425 55.803 -0.028 0.000 0.866 147 Q CB -0.094 28.633 28.738 -0.018 0.000 0.915 147 Q HN 0.331 nan 8.270 nan 0.000 0.440 148 S N 0.523 116.210 115.700 -0.021 0.000 2.851 148 S HA 0.199 4.669 4.470 -0.000 0.000 0.227 148 S C 0.643 175.209 174.600 -0.056 0.000 0.958 148 S CA 0.186 58.371 58.200 -0.025 0.000 0.990 148 S CB -0.466 62.721 63.200 -0.023 0.000 0.790 148 S HN 0.613 nan 8.310 nan 0.000 0.509 152 E N 0.312 120.455 120.200 -0.095 0.000 2.060 152 E HA 0.108 4.458 4.350 -0.000 0.000 0.189 152 E C 1.767 178.290 176.600 -0.128 0.000 0.974 152 E CA 1.776 58.121 56.400 -0.091 0.000 0.808 152 E CB -0.381 29.273 29.700 -0.076 0.000 0.768 152 E HN 0.303 nan 8.360 nan 0.000 0.453 153 G N 0.963 109.658 108.800 -0.174 0.000 2.440 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 153 G C 1.633 176.385 174.900 -0.246 0.000 1.154 153 G CA 0.961 45.920 45.100 -0.236 0.000 0.767 153 G HN 0.345 nan 8.290 nan 0.000 0.552 154 I N 1.229 121.641 120.570 -0.264 0.000 2.208 154 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 154 I C 2.261 178.126 176.117 -0.420 0.000 1.097 154 I CA 1.259 62.316 61.300 -0.405 0.000 1.363 154 I CB -0.266 37.508 38.000 -0.375 0.000 1.051 154 I HN 0.042 nan 8.210 nan 0.000 0.413 155 N N 0.786 119.363 118.700 -0.205 0.000 2.120 155 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 155 N C 1.451 176.952 175.510 -0.015 0.000 1.024 155 N CA 1.686 54.696 53.050 -0.068 0.000 0.852 155 N CB -0.358 38.108 38.487 -0.035 0.000 1.003 155 N HN 0.449 nan 8.380 nan 0.000 0.424 156 D N 0.256 120.622 120.400 -0.057 0.000 2.084 156 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 156 D C 2.140 178.461 176.300 0.035 0.000 0.990 156 D CA 1.362 55.350 54.000 -0.019 0.000 0.826 156 D CB -0.594 40.168 40.800 -0.062 0.000 0.971 156 D HN 0.298 nan 8.370 nan 0.000 0.453 157 S N 0.121 115.819 115.700 -0.003 0.000 2.359 157 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 157 S C 2.279 177.137 174.600 0.430 0.000 1.035 157 S CA 0.945 59.242 58.200 0.162 0.000 1.018 157 S CB -1.309 61.916 63.200 0.042 0.000 0.876 157 S HN 0.450 nan 8.310 nan 0.000 0.448 158 Y N 1.984 122.421 120.300 0.228 0.000 2.274 158 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 158 Y C 2.884 178.886 175.900 0.170 0.000 1.145 158 Y CA 1.061 59.295 58.100 0.223 0.000 1.203 158 Y CB -0.212 38.367 38.460 0.199 0.000 0.984 158 Y HN 0.425 nan 8.280 nan 0.000 0.533 159 E N 0.175 120.534 120.200 0.265 0.000 2.072 159 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 159 E C 2.162 178.841 176.600 0.131 0.000 0.982 159 E CA 0.632 57.126 56.400 0.157 0.000 0.803 159 E CB -0.068 29.691 29.700 0.097 0.000 0.755 159 E HN 0.415 nan 8.360 nan 0.000 0.453 160 R N 0.337 120.926 120.500 0.147 0.000 2.096 160 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 160 R C 2.356 178.721 176.300 0.108 0.000 1.127 160 R CA 0.775 56.954 56.100 0.131 0.000 0.968 160 R CB -0.270 30.127 30.300 0.163 0.000 0.861 160 R HN 0.108 nan 8.270 nan 0.000 0.440 161 L N 1.284 122.549 121.223 0.069 0.000 2.093 161 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 161 L C 1.287 178.067 176.870 -0.151 0.000 1.085 161 L CA 1.885 56.561 54.840 -0.273 0.000 0.755 161 L CB -0.475 41.125 42.059 -0.764 0.000 0.904 161 L HN 0.059 nan 8.230 nan 0.000 0.435 162 D N -0.032 120.393 120.400 0.043 0.000 2.092 162 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 162 D C 2.025 178.341 176.300 0.027 0.000 0.994 162 D CA 1.771 55.823 54.000 0.087 0.000 0.828 162 D CB -0.027 40.843 40.800 0.116 0.000 0.963 162 D HN 0.546 nan 8.370 nan 0.000 0.450 163 E N 0.102 120.319 120.200 0.028 0.000 2.077 163 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 163 E C 2.141 178.741 176.600 0.001 0.000 0.989 163 E CA 0.408 56.820 56.400 0.019 0.000 0.800 163 E CB -0.120 29.598 29.700 0.029 0.000 0.746 163 E HN 0.129 nan 8.360 nan 0.000 0.452 164 L N 1.090 122.303 121.223 -0.017 0.000 2.056 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 164 L C 2.057 178.895 176.870 -0.054 0.000 1.078 164 L CA 1.446 56.268 54.840 -0.030 0.000 0.749 164 L CB -0.288 41.751 42.059 -0.033 0.000 0.901 164 L HN 0.107 nan 8.230 nan 0.000 0.433 165 L N -0.665 120.505 121.223 -0.089 0.000 2.079 165 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 165 L C 2.633 179.486 176.870 -0.029 0.000 1.081 165 L CA 1.017 55.809 54.840 -0.079 0.000 0.752 165 L CB -0.672 41.330 42.059 -0.094 0.000 0.896 165 L HN 0.296 nan 8.230 nan 0.000 0.433 166 E N 0.555 120.749 120.200 -0.009 0.000 2.077 166 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 166 E C 0.991 177.592 176.600 0.002 0.000 0.989 166 E CA 0.819 57.223 56.400 0.007 0.000 0.800 166 E CB -0.055 29.653 29.700 0.014 0.000 0.746 166 E HN 0.479 nan 8.360 nan 0.000 0.452 170 K N 1.564 121.967 120.400 0.006 0.000 2.057 170 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 170 K C 1.818 178.417 176.600 -0.002 0.000 1.049 170 K CA 0.952 57.252 56.287 0.021 0.000 0.931 170 K CB -0.144 32.366 32.500 0.017 0.000 0.714 170 K HN 0.085 nan 8.250 nan 0.000 0.440 171 L N 1.725 122.932 121.223 -0.027 0.000 2.191 171 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 171 L C 2.165 178.987 176.870 -0.080 0.000 1.103 171 L CA 1.532 56.349 54.840 -0.037 0.000 0.769 171 L CB -0.761 41.277 42.059 -0.034 0.000 0.908 171 L HN 0.181 nan 8.230 nan 0.000 0.438 172 E N -0.252 119.851 120.200 -0.162 0.000 2.002 172 E HA -0.129 4.221 4.350 -0.000 0.000 0.205 172 E C 0.786 177.198 176.600 -0.313 0.000 1.020 172 E CA 1.428 57.615 56.400 -0.355 0.000 0.856 172 E CB -0.006 29.276 29.700 -0.697 0.000 0.788 172 E HN 0.636 nan 8.360 nan 0.000 0.477 173 H N 0.000 119.072 119.070 0.003 0.000 2.539 173 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 173 H CA 0.000 56.050 56.048 0.003 0.000 1.023 173 H CB 0.000 29.764 29.762 0.003 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496