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 2chc_1_B DATA FIRST_RESID 6 DATA SEQUENCE EQWIEILRIQ ALCARYCLTI NTQDGEGWAG CFTEDGAFEF DGWVIRGRPA DATA SEQUENCE LREYADAHAR VVRGRHLTTD LLYEVDGDVA TGRSASVVTL ATAAGYKILG DATA SEQUENCE SGEYQDRLIK QDGQWRIAYR RLRNDRLVSD PSVAVNVADA DVAAVVGHLL DATA SEQUENCE AAARRLGTQM S 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.621 176.600 0.034 0.000 1.382 6 E CA 0.000 56.433 56.400 0.055 0.000 0.976 6 E CB 0.000 29.757 29.700 0.095 0.000 0.812 7 Q N 2.457 122.226 119.800 -0.052 0.000 2.096 7 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 7 Q C 1.293 177.167 176.000 -0.211 0.000 0.982 7 Q CA 2.335 58.025 55.803 -0.188 0.000 0.850 7 Q CB -0.919 27.596 28.738 -0.370 0.000 0.901 7 Q HN 0.733 nan 8.270 nan 0.000 0.422 8 W N -0.044 121.265 121.300 0.015 0.000 2.388 8 W HA -0.035 4.625 4.660 0.000 0.000 0.294 8 W C 2.023 178.543 176.519 0.001 0.000 1.212 8 W CA 0.484 57.831 57.345 0.002 0.000 1.271 8 W CB 0.047 29.508 29.460 0.003 0.000 1.126 8 W HN 0.267 nan 8.180 nan 0.000 0.535 9 I N 0.547 121.239 120.570 0.202 0.000 2.286 9 I HA -0.226 3.944 4.170 0.000 0.000 0.248 9 I C 2.115 178.296 176.117 0.107 0.000 1.115 9 I CA 1.489 62.871 61.300 0.137 0.000 1.392 9 I CB -1.382 36.685 38.000 0.112 0.000 1.065 9 I HN 0.095 nan 8.210 nan 0.000 0.418 10 E N 0.825 121.080 120.200 0.092 0.000 2.077 10 E HA -0.176 4.174 4.350 0.000 0.000 0.193 10 E C 2.312 178.827 176.600 -0.141 0.000 0.989 10 E CA 1.010 57.452 56.400 0.070 0.000 0.800 10 E CB -0.157 29.612 29.700 0.115 0.000 0.746 10 E HN 0.387 nan 8.360 nan 0.000 0.452 11 I N 1.070 121.579 120.570 -0.101 0.000 2.264 11 I HA -0.237 3.933 4.170 0.000 0.000 0.248 11 I C 2.530 178.607 176.117 -0.067 0.000 1.111 11 I CA 0.982 62.220 61.300 -0.103 0.000 1.382 11 I CB -1.031 37.008 38.000 0.065 0.000 1.060 11 I HN 0.098 nan 8.210 nan 0.000 0.418 12 L N -0.011 121.225 121.223 0.023 0.000 2.093 12 L HA -0.166 4.174 4.340 0.000 0.000 0.208 12 L C 2.791 179.641 176.870 -0.033 0.000 1.085 12 L CA 1.127 55.974 54.840 0.012 0.000 0.755 12 L CB -0.503 41.586 42.059 0.050 0.000 0.904 12 L HN 0.176 nan 8.230 nan 0.000 0.435 13 R N 0.064 120.550 120.500 -0.024 0.000 2.081 13 R HA -0.126 4.214 4.340 0.000 0.000 0.235 13 R C 2.261 178.488 176.300 -0.121 0.000 1.131 13 R CA 1.305 57.409 56.100 0.006 0.000 0.960 13 R CB -0.360 30.050 30.300 0.184 0.000 0.856 13 R HN 0.318 nan 8.270 nan 0.000 0.436 14 I N 0.990 121.348 120.570 -0.353 0.000 2.315 14 I HA -0.284 3.886 4.170 0.000 0.000 0.248 14 I C 2.387 178.274 176.117 -0.384 0.000 1.117 14 I CA 1.332 62.311 61.300 -0.534 0.000 1.404 14 I CB -0.244 37.229 38.000 -0.879 0.000 1.071 14 I HN 0.228 nan 8.210 nan 0.000 0.419 15 Q N 0.545 120.190 119.800 -0.259 0.000 2.096 15 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 15 Q C 2.461 178.399 176.000 -0.105 0.000 0.982 15 Q CA 1.933 57.645 55.803 -0.151 0.000 0.850 15 Q CB -0.324 28.371 28.738 -0.072 0.000 0.901 15 Q HN 0.608 nan 8.270 nan 0.000 0.422 16 A N 0.750 123.521 122.820 -0.082 0.000 1.930 16 A HA -0.147 4.173 4.320 0.000 0.000 0.217 16 A C 2.042 179.595 177.584 -0.052 0.000 1.175 16 A CA 1.006 53.017 52.037 -0.042 0.000 0.627 16 A CB -0.544 18.446 19.000 -0.016 0.000 0.815 16 A HN 0.352 nan 8.150 nan 0.000 0.443 17 L N -0.111 121.059 121.223 -0.087 0.000 2.042 17 L HA -0.185 4.155 4.340 0.000 0.000 0.210 17 L C 2.405 179.200 176.870 -0.124 0.000 1.076 17 L CA 2.284 57.063 54.840 -0.101 0.000 0.749 17 L CB -0.972 41.010 42.059 -0.129 0.000 0.893 17 L HN 0.435 nan 8.230 nan 0.000 0.432 18 C N -0.302 118.895 119.300 -0.172 0.000 2.429 18 C HA -0.120 4.340 4.460 0.000 0.000 0.277 18 C C 3.018 177.993 174.990 -0.025 0.000 1.262 18 C CA 0.677 59.600 59.018 -0.159 0.000 1.733 18 C CB -1.661 25.981 27.740 -0.162 0.000 2.010 18 C HN 0.750 nan 8.230 nan 0.000 0.483 19 A N 0.251 123.066 122.820 -0.009 0.000 1.877 19 A HA -0.224 4.097 4.320 0.000 0.000 0.216 19 A C 2.269 179.887 177.584 0.057 0.000 1.186 19 A CA 1.798 53.857 52.037 0.035 0.000 0.620 19 A CB -0.654 18.356 19.000 0.018 0.000 0.822 19 A HN 0.643 nan 8.150 nan 0.000 0.443 20 R N -1.984 118.536 120.500 0.033 0.000 2.096 20 R HA -0.198 4.142 4.340 0.000 0.000 0.235 20 R C 2.058 178.404 176.300 0.077 0.000 1.127 20 R CA 1.864 57.986 56.100 0.038 0.000 0.968 20 R CB -0.491 29.813 30.300 0.007 0.000 0.861 20 R HN 0.675 nan 8.270 nan 0.000 0.440 21 Y N 0.161 120.412 120.300 -0.082 0.000 2.128 21 Y HA -0.351 4.199 4.550 0.000 0.000 0.284 21 Y C 2.299 178.238 175.900 0.065 0.000 1.154 21 Y CA 1.935 60.001 58.100 -0.056 0.000 1.149 21 Y CB -0.311 38.011 38.460 -0.230 0.000 0.976 21 Y HN 0.146 nan 8.280 nan 0.000 0.505 22 C N -0.027 119.440 119.300 0.278 0.000 2.466 22 C HA -0.086 4.374 4.460 0.000 0.000 0.278 22 C C 2.700 177.730 174.990 0.066 0.000 1.288 22 C CA 0.891 60.017 59.018 0.180 0.000 1.722 22 C CB -1.301 26.584 27.740 0.242 0.000 2.017 22 C HN 0.594 nan 8.230 nan 0.000 0.488 23 L N 1.321 122.587 121.223 0.071 0.000 2.093 23 L HA -0.124 4.217 4.340 0.000 0.000 0.208 23 L C 2.874 179.754 176.870 0.017 0.000 1.085 23 L CA 1.983 56.849 54.840 0.043 0.000 0.755 23 L CB -1.020 41.063 42.059 0.040 0.000 0.904 23 L HN 0.559 nan 8.230 nan 0.000 0.435 24 T N -1.601 112.966 114.554 0.022 0.000 2.674 24 T HA -0.262 4.089 4.350 0.000 0.000 0.265 24 T C 1.850 176.512 174.700 -0.064 0.000 1.039 24 T CA 1.345 63.456 62.100 0.018 0.000 1.150 24 T CB -0.641 68.279 68.868 0.086 0.000 0.864 24 T HN 0.263 nan 8.240 nan 0.000 0.427 25 I N 1.999 122.452 120.570 -0.195 0.000 2.286 25 I HA -0.162 4.008 4.170 0.000 0.000 0.248 25 I C 1.999 177.965 176.117 -0.253 0.000 1.115 25 I CA 1.466 62.464 61.300 -0.504 0.000 1.392 25 I CB -0.288 36.990 38.000 -1.205 0.000 1.065 25 I HN 0.336 nan 8.210 nan 0.000 0.418 26 N N -0.704 117.934 118.700 -0.103 0.000 2.494 26 N HA -0.079 4.661 4.740 0.000 0.000 0.182 26 N C 0.813 176.329 175.510 0.010 0.000 1.076 26 N CA 1.165 54.229 53.050 0.023 0.000 0.908 26 N CB 0.139 38.680 38.487 0.091 0.000 0.967 26 N HN 0.440 nan 8.380 nan 0.000 0.449 27 T N -2.495 112.049 114.554 -0.016 0.000 3.174 27 T HA 0.200 4.550 4.350 0.000 0.000 0.269 27 T C 0.035 174.721 174.700 -0.023 0.000 1.017 27 T CA -0.399 61.695 62.100 -0.009 0.000 0.899 27 T CB 0.331 69.198 68.868 -0.001 0.000 1.077 27 T HN -0.089 nan 8.240 nan 0.000 0.552 28 Q N 0.747 120.519 119.800 -0.047 0.000 2.487 28 Q HA -0.146 4.194 4.340 0.000 0.000 0.279 28 Q C -0.515 175.458 176.000 -0.045 0.000 1.228 28 Q CA 1.068 56.837 55.803 -0.056 0.000 0.873 28 Q CB -2.096 26.619 28.738 -0.038 0.000 1.260 28 Q HN 0.645 nan 8.270 nan 0.000 0.471 29 D N -0.951 119.426 120.400 -0.038 0.000 2.540 29 D HA 0.400 5.040 4.640 0.000 0.000 0.251 29 D C 1.299 177.617 176.300 0.029 0.000 1.159 29 D CA 0.405 54.405 54.000 -0.000 0.000 0.974 29 D CB 0.008 40.816 40.800 0.013 0.000 0.996 29 D HN 0.237 nan 8.370 nan 0.000 0.512 30 G N 0.966 109.778 108.800 0.019 0.000 2.408 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 30 G C 1.276 176.259 174.900 0.138 0.000 1.150 30 G CA 0.765 45.909 45.100 0.073 0.000 0.776 30 G HN 0.447 nan 8.290 nan 0.000 0.542 31 E N 0.689 120.938 120.200 0.083 0.000 2.077 31 E HA -0.040 4.310 4.350 0.000 0.000 0.193 31 E C 2.851 179.499 176.600 0.080 0.000 0.989 31 E CA 1.667 58.111 56.400 0.073 0.000 0.800 31 E CB -1.058 28.668 29.700 0.044 0.000 0.746 31 E HN 0.441 nan 8.360 nan 0.000 0.452 32 G N -0.989 107.858 108.800 0.078 0.000 2.418 32 G HA2 -0.272 3.689 3.960 0.000 0.000 0.217 32 G HA3 -0.272 3.689 3.960 0.000 0.000 0.217 32 G C 1.340 176.295 174.900 0.091 0.000 1.158 32 G CA 0.879 46.019 45.100 0.067 0.000 0.771 32 G HN 0.592 nan 8.290 nan 0.000 0.545 33 W N 1.695 122.955 121.300 -0.066 0.000 2.354 33 W HA 0.082 4.742 4.660 0.000 0.000 0.315 33 W C 2.798 179.358 176.519 0.069 0.000 1.206 33 W CA 2.227 59.513 57.345 -0.099 0.000 1.290 33 W CB -0.324 29.008 29.460 -0.214 0.000 1.152 33 W HN 0.239 nan 8.180 nan 0.000 0.489 34 A N 0.344 123.244 122.820 0.134 0.000 1.972 34 A HA -0.056 4.264 4.320 0.000 0.000 0.219 34 A C 2.151 179.769 177.584 0.057 0.000 1.169 34 A CA 1.789 53.842 52.037 0.028 0.000 0.635 34 A CB -1.641 17.400 19.000 0.068 0.000 0.810 34 A HN 0.424 nan 8.150 nan 0.000 0.446 35 G N -1.549 107.272 108.800 0.035 0.000 2.625 35 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 35 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 35 G C 1.197 176.084 174.900 -0.022 0.000 1.132 35 G CA 1.099 46.209 45.100 0.016 0.000 0.782 35 G HN 0.532 nan 8.290 nan 0.000 0.538 36 C N -0.199 119.045 119.300 -0.092 0.000 2.500 36 C HA 0.370 4.830 4.460 0.000 0.000 0.273 36 C C 0.654 175.458 174.990 -0.310 0.000 1.428 36 C CA -0.731 58.153 59.018 -0.223 0.000 1.766 36 C CB -1.250 26.269 27.740 -0.368 0.000 1.817 36 C HN 0.242 nan 8.230 nan 0.000 0.543 37 F N 1.105 120.931 119.950 -0.207 0.000 2.440 37 F HA 0.407 4.934 4.527 0.000 0.000 0.328 37 F C 1.272 177.023 175.800 -0.081 0.000 1.070 37 F CA -0.611 57.298 58.000 -0.152 0.000 1.011 37 F CB 0.480 39.356 39.000 -0.207 0.000 1.226 37 F HN -0.062 nan 8.300 nan 0.000 0.491 38 T N -2.043 112.607 114.554 0.160 0.000 2.748 38 T HA 0.293 4.643 4.350 0.000 0.000 0.304 38 T C 1.169 175.924 174.700 0.091 0.000 1.041 38 T CA 0.047 62.204 62.100 0.096 0.000 1.033 38 T CB 0.699 69.618 68.868 0.087 0.000 0.995 38 T HN 0.745 nan 8.240 nan 0.000 0.536 39 E N -0.154 120.078 120.200 0.054 0.000 2.110 39 E HA 0.020 4.370 4.350 0.000 0.000 0.193 39 E C 1.698 178.319 176.600 0.036 0.000 0.988 39 E CA 1.861 58.284 56.400 0.038 0.000 0.804 39 E CB -1.563 28.152 29.700 0.025 0.000 0.745 39 E HN 1.012 nan 8.360 nan 0.000 0.458 40 D N 0.082 120.511 120.400 0.050 0.000 2.525 40 D HA 0.490 5.130 4.640 0.000 0.000 0.229 40 D C 0.829 177.176 176.300 0.078 0.000 1.202 40 D CA 0.339 54.370 54.000 0.052 0.000 0.828 40 D CB -0.044 40.788 40.800 0.053 0.000 1.008 40 D HN 0.637 nan 8.370 nan 0.000 0.493 41 G N -0.811 108.046 108.800 0.095 0.000 2.599 41 G HA2 0.623 4.583 3.960 0.000 0.000 0.264 41 G HA3 0.623 4.583 3.960 0.000 0.000 0.264 41 G C 0.069 175.007 174.900 0.062 0.000 1.200 41 G CA 0.441 45.644 45.100 0.172 0.000 0.896 41 G HN 1.039 nan 8.290 nan 0.000 0.536 42 A N -0.371 122.508 122.820 0.098 0.000 2.556 42 A HA 0.742 5.063 4.320 0.000 0.000 0.294 42 A C -1.607 175.928 177.584 -0.082 0.000 1.091 42 A CA -0.681 51.300 52.037 -0.092 0.000 0.704 42 A CB 1.550 20.509 19.000 -0.068 0.000 1.300 42 A HN 1.002 nan 8.150 nan 0.000 0.406 43 F N 0.854 120.654 119.950 -0.250 0.000 2.518 43 F HA 0.603 5.130 4.527 0.000 0.000 0.323 43 F C -0.141 175.651 175.800 -0.014 0.000 1.129 43 F CA -0.283 57.691 58.000 -0.045 0.000 0.920 43 F CB 1.260 40.326 39.000 0.111 0.000 1.160 43 F HN 0.695 nan 8.300 nan 0.000 0.440 44 E N 7.477 127.422 120.200 -0.425 0.000 2.176 44 E HA 0.439 4.789 4.350 0.000 0.000 0.267 44 E C -1.808 174.603 176.600 -0.316 0.000 0.893 44 E CA -0.757 55.461 56.400 -0.303 0.000 0.761 44 E CB 1.584 31.257 29.700 -0.046 0.000 1.133 44 E HN 0.570 nan 8.360 nan 0.000 0.409 45 F N 1.475 121.178 119.950 -0.412 0.000 2.641 45 F HA 0.374 4.901 4.527 0.000 0.000 0.308 45 F C -0.331 175.473 175.800 0.007 0.000 1.105 45 F CA -1.093 56.776 58.000 -0.220 0.000 0.964 45 F CB 1.286 40.105 39.000 -0.301 0.000 1.294 45 F HN 0.418 nan 8.300 nan 0.000 0.442 46 D N 2.439 122.905 120.400 0.110 0.000 2.751 46 D HA -0.177 4.463 4.640 0.000 0.000 0.233 46 D C 1.309 177.572 176.300 -0.061 0.000 1.149 46 D CA 2.082 56.121 54.000 0.066 0.000 0.682 46 D CB -0.950 39.954 40.800 0.173 0.000 1.068 46 D HN 1.734 nan 8.370 nan 0.000 0.429 47 G N -1.384 107.328 108.800 -0.147 0.000 2.155 47 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 47 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 47 G C -0.070 174.479 174.900 -0.585 0.000 0.983 47 G CA 0.629 45.541 45.100 -0.313 0.000 0.676 47 G HN 0.355 nan 8.290 nan 0.000 0.528 48 W N -1.160 119.939 121.300 -0.335 0.000 2.761 48 W HA 0.657 5.317 4.660 -0.000 0.000 0.340 48 W C -0.179 176.157 176.519 -0.306 0.000 1.072 48 W CA -1.082 56.063 57.345 -0.333 0.000 1.215 48 W CB 2.097 31.265 29.460 -0.487 0.000 1.420 48 W HN 0.164 nan 8.180 nan 0.000 0.519 49 V N 4.546 124.508 119.914 0.081 0.000 2.487 49 V HA 0.453 4.574 4.120 0.000 0.000 0.298 49 V C -0.306 175.834 176.094 0.076 0.000 1.028 49 V CA -1.001 61.321 62.300 0.037 0.000 0.860 49 V CB 1.393 33.268 31.823 0.087 0.000 0.991 49 V HN 0.372 nan 8.190 nan 0.000 0.427 50 I N 5.051 125.648 120.570 0.044 0.000 2.339 50 I HA 0.567 4.737 4.170 0.000 0.000 0.290 50 I C 0.080 176.202 176.117 0.008 0.000 0.994 50 I CA -0.372 60.962 61.300 0.058 0.000 1.191 50 I CB 1.332 39.386 38.000 0.090 0.000 1.343 50 I HN 0.543 nan 8.210 nan 0.000 0.458 51 R N 4.862 125.374 120.500 0.019 0.000 2.534 51 R HA 0.715 5.055 4.340 0.000 0.000 0.301 51 R C -0.429 175.864 176.300 -0.012 0.000 0.961 51 R CA -0.251 55.850 56.100 0.002 0.000 0.871 51 R CB 1.909 32.240 30.300 0.053 0.000 1.170 51 R HN 0.868 nan 8.270 nan 0.000 0.446 52 G N 2.613 111.386 108.800 -0.046 0.000 2.785 52 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 52 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 52 G C 0.192 175.057 174.900 -0.060 0.000 1.155 52 G CA -0.342 44.739 45.100 -0.031 0.000 0.760 52 G HN 0.766 nan 8.290 nan 0.000 0.624 53 R N 1.873 122.347 120.500 -0.042 0.000 2.103 53 R HA -0.135 4.205 4.340 0.000 0.000 0.242 53 R C -0.192 176.109 176.300 0.001 0.000 1.142 53 R CA 2.235 58.312 56.100 -0.037 0.000 0.960 53 R CB -0.720 29.579 30.300 -0.003 0.000 0.858 53 R HN 0.486 nan 8.270 nan 0.000 0.439 54 P HA -0.172 nan 4.420 nan 0.000 0.215 54 P C 0.970 178.300 177.300 0.049 0.000 1.157 54 P CA 1.903 65.022 63.100 0.031 0.000 0.874 54 P CB -0.022 31.694 31.700 0.027 0.000 0.790 55 A N -1.038 121.810 122.820 0.046 0.000 1.929 55 A HA -0.111 4.209 4.320 0.000 0.000 0.216 55 A C 2.220 179.883 177.584 0.132 0.000 1.176 55 A CA 1.216 53.300 52.037 0.079 0.000 0.628 55 A CB -1.583 17.456 19.000 0.065 0.000 0.816 55 A HN 0.093 nan 8.150 nan 0.000 0.444 56 L N -0.984 120.287 121.223 0.080 0.000 2.046 56 L HA -0.187 4.154 4.340 0.000 0.000 0.208 56 L C 2.951 180.018 176.870 0.329 0.000 1.077 56 L CA 1.483 56.430 54.840 0.178 0.000 0.747 56 L CB -0.554 41.373 42.059 -0.221 0.000 0.896 56 L HN 0.428 nan 8.230 nan 0.000 0.432 57 R N -0.148 120.463 120.500 0.185 0.000 2.091 57 R HA -0.151 4.189 4.340 0.000 0.000 0.238 57 R C 2.165 178.537 176.300 0.119 0.000 1.136 57 R CA 1.566 57.763 56.100 0.162 0.000 0.959 57 R CB -0.703 29.654 30.300 0.095 0.000 0.856 57 R HN 0.462 nan 8.270 nan 0.000 0.437 58 E N -0.803 119.465 120.200 0.113 0.000 2.085 58 E HA -0.204 4.146 4.350 0.000 0.000 0.194 58 E C 1.818 178.470 176.600 0.088 0.000 0.994 58 E CA 1.809 58.259 56.400 0.084 0.000 0.801 58 E CB -0.576 29.176 29.700 0.087 0.000 0.743 58 E HN 0.637 nan 8.360 nan 0.000 0.453 59 Y N 1.471 121.814 120.300 0.072 0.000 2.097 59 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 59 Y C 2.357 178.223 175.900 -0.057 0.000 1.152 59 Y CA 1.872 60.011 58.100 0.065 0.000 1.136 59 Y CB -0.618 37.945 38.460 0.172 0.000 0.975 59 Y HN 0.012 nan 8.280 nan 0.000 0.498 60 A N 0.217 122.909 122.820 -0.213 0.000 1.917 60 A HA -0.247 4.073 4.320 0.000 0.000 0.219 60 A C 1.943 179.361 177.584 -0.276 0.000 1.182 60 A CA 2.204 53.975 52.037 -0.443 0.000 0.633 60 A CB -0.993 17.858 19.000 -0.249 0.000 0.819 60 A HN 0.585 nan 8.150 nan 0.000 0.448 61 D N -0.026 120.289 120.400 -0.141 0.000 2.117 61 D HA -0.059 4.581 4.640 0.000 0.000 0.197 61 D C 2.242 178.462 176.300 -0.133 0.000 0.987 61 D CA 1.595 55.533 54.000 -0.104 0.000 0.829 61 D CB -0.509 40.262 40.800 -0.049 0.000 0.961 61 D HN 0.441 nan 8.370 nan 0.000 0.460 62 A N 0.542 123.264 122.820 -0.163 0.000 1.902 62 A HA -0.243 4.077 4.320 0.000 0.000 0.217 62 A C 2.106 179.554 177.584 -0.227 0.000 1.181 62 A CA 1.685 53.620 52.037 -0.169 0.000 0.623 62 A CB -0.876 18.038 19.000 -0.144 0.000 0.818 62 A HN 0.361 nan 8.150 nan 0.000 0.443 63 H N 0.218 119.005 119.070 -0.472 0.000 2.319 63 H HA -0.118 4.438 4.556 0.000 0.000 0.299 63 H C 2.279 177.437 175.328 -0.282 0.000 1.092 63 H CA 1.931 57.709 56.048 -0.450 0.000 1.302 63 H CB -0.296 29.060 29.762 -0.677 0.000 1.373 63 H HN 0.400 nan 8.280 nan 0.000 0.497 64 A N 1.368 124.129 122.820 -0.099 0.000 2.024 64 A HA -0.159 4.161 4.320 0.000 0.000 0.220 64 A C 2.574 180.080 177.584 -0.129 0.000 1.164 64 A CA 1.288 53.274 52.037 -0.084 0.000 0.643 64 A CB -0.492 18.462 19.000 -0.075 0.000 0.806 64 A HN 0.456 nan 8.150 nan 0.000 0.451 65 R N -0.856 119.551 120.500 -0.155 0.000 2.189 65 R HA -0.052 4.288 4.340 0.000 0.000 0.223 65 R C 1.531 177.710 176.300 -0.201 0.000 1.092 65 R CA 1.559 57.564 56.100 -0.157 0.000 0.989 65 R CB -0.161 30.047 30.300 -0.153 0.000 0.876 65 R HN 0.640 nan 8.270 nan 0.000 0.457 66 V N -4.405 115.358 119.914 -0.251 0.000 3.451 66 V HA 0.288 4.408 4.120 0.000 0.000 0.288 66 V C 0.156 176.102 176.094 -0.246 0.000 1.502 66 V CA -0.381 61.754 62.300 -0.275 0.000 1.026 66 V CB 1.037 32.645 31.823 -0.359 0.000 0.840 66 V HN -0.200 nan 8.190 nan 0.000 0.437 67 V N 2.710 122.445 119.914 -0.299 0.000 2.487 67 V HA 0.737 4.857 4.120 0.000 0.000 0.298 67 V C -0.560 175.456 176.094 -0.129 0.000 1.028 67 V CA -0.543 61.592 62.300 -0.276 0.000 0.860 67 V CB 1.792 33.260 31.823 -0.593 0.000 0.991 67 V HN 0.373 nan 8.190 nan 0.000 0.427 68 R N 2.756 123.222 120.500 -0.055 0.000 2.534 68 R HA 0.879 5.219 4.340 0.000 0.000 0.301 68 R C 0.105 176.434 176.300 0.049 0.000 0.961 68 R CA -0.257 55.849 56.100 0.010 0.000 0.871 68 R CB 1.833 32.144 30.300 0.017 0.000 1.170 68 R HN 1.047 nan 8.270 nan 0.000 0.446 69 G N 1.416 110.256 108.800 0.067 0.000 2.323 69 G HA2 0.246 4.206 3.960 0.000 0.000 0.291 69 G HA3 0.246 4.206 3.960 0.000 0.000 0.291 69 G C -1.674 173.256 174.900 0.049 0.000 1.278 69 G CA -0.715 44.418 45.100 0.055 0.000 0.860 69 G HN 0.212 nan 8.290 nan 0.000 0.504 70 R N -0.070 120.429 120.500 -0.002 0.000 2.534 70 R HA 0.561 4.901 4.340 0.000 0.000 0.301 70 R C -1.221 175.066 176.300 -0.020 0.000 0.961 70 R CA -0.860 55.258 56.100 0.029 0.000 0.871 70 R CB 0.944 31.239 30.300 -0.008 0.000 1.170 70 R HN 0.661 nan 8.270 nan 0.000 0.446 71 H N 2.582 121.704 119.070 0.087 0.000 2.594 71 H HA 0.372 4.928 4.556 0.000 0.000 0.304 71 H C -0.147 175.260 175.328 0.132 0.000 1.068 71 H CA -0.129 56.003 56.048 0.141 0.000 1.308 71 H CB 0.791 30.679 29.762 0.211 0.000 1.409 71 H HN 0.173 nan 8.280 nan 0.000 0.460 72 L N 3.589 124.920 121.223 0.179 0.000 2.295 72 L HA 0.427 4.767 4.340 0.000 0.000 0.285 72 L C -0.053 176.927 176.870 0.183 0.000 1.035 72 L CA -0.469 54.456 54.840 0.142 0.000 0.806 72 L CB 1.377 43.478 42.059 0.070 0.000 1.214 72 L HN 0.581 nan 8.230 nan 0.000 0.426 73 T N 1.190 115.852 114.554 0.180 0.000 2.812 73 T HA 0.635 4.985 4.350 0.000 0.000 0.282 73 T C -0.032 174.744 174.700 0.126 0.000 0.990 73 T CA -0.586 61.634 62.100 0.199 0.000 0.960 73 T CB 1.835 70.846 68.868 0.239 0.000 0.948 73 T HN 0.816 nan 8.240 nan 0.000 0.438 74 T N -1.058 113.563 114.554 0.111 0.000 2.754 74 T HA 0.569 4.919 4.350 0.000 0.000 0.296 74 T C -1.385 173.365 174.700 0.083 0.000 1.205 74 T CA -0.848 61.301 62.100 0.081 0.000 1.009 74 T CB 1.243 70.144 68.868 0.055 0.000 1.368 74 T HN 0.412 nan 8.240 nan 0.000 0.509 75 D N -0.209 120.231 120.400 0.067 0.000 2.746 75 D HA -0.102 4.538 4.640 0.000 0.000 0.236 75 D C -0.631 175.720 176.300 0.085 0.000 1.129 75 D CA 0.350 54.387 54.000 0.061 0.000 0.691 75 D CB -1.808 39.017 40.800 0.042 0.000 1.077 75 D HN 0.494 nan 8.370 nan 0.000 0.432 76 L N 0.212 121.511 121.223 0.126 0.000 2.410 76 L HA 0.361 4.701 4.340 0.000 0.000 0.273 76 L C 0.372 177.354 176.870 0.187 0.000 1.144 76 L CA 0.163 55.134 54.840 0.218 0.000 0.863 76 L CB 0.593 42.797 42.059 0.242 0.000 1.140 76 L HN 0.187 nan 8.230 nan 0.000 0.463 77 L N 5.313 126.581 121.223 0.074 0.000 2.457 77 L HA 0.501 4.841 4.340 0.000 0.000 0.266 77 L C -1.501 175.217 176.870 -0.254 0.000 0.979 77 L CA -0.103 54.730 54.840 -0.012 0.000 0.857 77 L CB 0.834 42.870 42.059 -0.038 0.000 1.213 77 L HN 0.333 nan 8.230 nan 0.000 0.418 78 Y N 2.131 122.381 120.300 -0.083 0.000 2.425 78 Y HA 0.478 5.028 4.550 0.000 0.000 0.344 78 Y C -0.147 175.662 175.900 -0.152 0.000 0.969 78 Y CA -0.756 57.265 58.100 -0.132 0.000 1.052 78 Y CB 2.094 40.430 38.460 -0.206 0.000 1.215 78 Y HN 0.507 nan 8.280 nan 0.000 0.451 79 E N 2.745 122.921 120.200 -0.040 0.000 2.081 79 E HA 0.519 4.869 4.350 0.000 0.000 0.276 79 E C -1.594 174.980 176.600 -0.044 0.000 0.950 79 E CA -0.516 55.848 56.400 -0.060 0.000 0.776 79 E CB 0.858 30.524 29.700 -0.055 0.000 1.094 79 E HN 0.460 nan 8.360 nan 0.000 0.402 80 V N 4.858 124.726 119.914 -0.076 0.000 2.383 80 V HA 0.184 4.304 4.120 0.000 0.000 0.275 80 V C -0.168 175.936 176.094 0.017 0.000 1.036 80 V CA -0.442 61.838 62.300 -0.034 0.000 0.889 80 V CB 1.408 33.185 31.823 -0.076 0.000 0.985 80 V HN 0.683 nan 8.190 nan 0.000 0.459 81 D N 3.832 124.279 120.400 0.078 0.000 2.408 81 D HA 0.499 5.140 4.640 0.000 0.000 0.261 81 D C 0.694 177.049 176.300 0.092 0.000 1.190 81 D CA 0.931 54.966 54.000 0.060 0.000 0.910 81 D CB 1.316 42.140 40.800 0.040 0.000 1.097 81 D HN 0.739 nan 8.370 nan 0.000 0.522 82 G N 4.534 113.383 108.800 0.083 0.000 2.602 82 G HA2 -0.323 3.637 3.960 0.000 0.000 0.310 82 G HA3 -0.323 3.637 3.960 0.000 0.000 0.310 82 G C 0.516 175.478 174.900 0.104 0.000 1.183 82 G CA 0.379 45.520 45.100 0.068 0.000 0.979 82 G HN 0.518 nan 8.290 nan 0.000 0.545 83 D N 1.211 121.624 120.400 0.021 0.000 2.388 83 D HA 0.391 5.031 4.640 0.000 0.000 0.221 83 D C 0.833 177.118 176.300 -0.024 0.000 1.133 83 D CA 0.923 54.843 54.000 -0.134 0.000 0.831 83 D CB 0.503 41.188 40.800 -0.191 0.000 0.962 83 D HN 0.880 nan 8.370 nan 0.000 0.502 84 V N -2.694 117.359 119.914 0.232 0.000 3.001 84 V HA 0.982 5.102 4.120 0.000 0.000 0.314 84 V C -0.786 175.544 176.094 0.394 0.000 1.099 84 V CA -1.162 61.331 62.300 0.322 0.000 0.989 84 V CB 2.125 34.041 31.823 0.155 0.000 1.040 84 V HN -0.037 nan 8.190 nan 0.000 0.434 85 A N 1.597 124.596 122.820 0.299 0.000 2.572 85 A HA 0.910 5.230 4.320 0.000 0.000 0.295 85 A C -0.433 177.216 177.584 0.108 0.000 1.072 85 A CA -0.541 51.551 52.037 0.092 0.000 0.691 85 A CB 2.057 20.937 19.000 -0.199 0.000 1.291 85 A HN 1.051 nan 8.150 nan 0.000 0.404 86 T N 0.243 114.837 114.554 0.067 0.000 2.876 86 T HA 0.836 5.186 4.350 0.000 0.000 0.289 86 T C 0.112 174.754 174.700 -0.095 0.000 1.014 86 T CA 0.150 62.266 62.100 0.026 0.000 0.986 86 T CB 1.853 70.719 68.868 -0.003 0.000 1.021 86 T HN 1.780 nan 8.240 nan 0.000 0.458 87 G N 1.687 110.317 108.800 -0.284 0.000 2.488 87 G HA2 0.691 4.651 3.960 0.000 0.000 0.301 87 G HA3 0.691 4.651 3.960 0.000 0.000 0.301 87 G C -2.028 172.447 174.900 -0.708 0.000 1.339 87 G CA -0.902 43.688 45.100 -0.850 0.000 0.803 87 G HN 0.639 nan 8.290 nan 0.000 0.482 88 R N -0.818 119.229 120.500 -0.755 0.000 2.771 88 R HA 0.796 5.136 4.340 0.000 0.000 0.274 88 R C -0.811 175.387 176.300 -0.171 0.000 0.987 88 R CA -0.668 55.254 56.100 -0.295 0.000 0.908 88 R CB 2.427 32.632 30.300 -0.158 0.000 1.213 88 R HN 0.913 nan 8.270 nan 0.000 0.468 89 S N -0.103 115.627 115.700 0.050 0.000 2.570 89 S HA 0.753 5.223 4.470 0.000 0.000 0.270 89 S C -1.047 173.612 174.600 0.098 0.000 1.149 89 S CA -1.108 57.171 58.200 0.131 0.000 0.837 89 S CB 1.816 65.174 63.200 0.264 0.000 1.124 89 S HN 0.698 nan 8.310 nan 0.000 0.465 90 A N 0.969 123.828 122.820 0.066 0.000 2.354 90 A HA 0.763 5.083 4.320 0.000 0.000 0.269 90 A C 0.216 177.785 177.584 -0.026 0.000 1.109 90 A CA -0.413 51.626 52.037 0.003 0.000 0.800 90 A CB 0.558 19.565 19.000 0.012 0.000 1.045 90 A HN 1.256 nan 8.150 nan 0.000 0.489 91 S N 1.423 117.029 115.700 -0.157 0.000 2.519 91 S HA 0.623 5.094 4.470 0.000 0.000 0.309 91 S C -1.080 173.470 174.600 -0.083 0.000 1.100 91 S CA -0.462 57.618 58.200 -0.200 0.000 1.059 91 S CB 0.732 63.541 63.200 -0.651 0.000 1.008 91 S HN 0.829 nan 8.310 nan 0.000 0.478 92 V N 5.210 125.117 119.914 -0.012 0.000 2.638 92 V HA 0.598 4.719 4.120 0.000 0.000 0.306 92 V C -0.863 175.218 176.094 -0.022 0.000 1.052 92 V CA -0.656 61.635 62.300 -0.016 0.000 0.885 92 V CB 2.049 33.868 31.823 -0.008 0.000 0.999 92 V HN 0.750 nan 8.190 nan 0.000 0.424 93 V N 3.586 123.464 119.914 -0.060 0.000 2.483 93 V HA 0.558 4.678 4.120 0.000 0.000 0.297 93 V C 0.307 176.343 176.094 -0.098 0.000 1.027 93 V CA -0.470 61.737 62.300 -0.155 0.000 0.855 93 V CB 2.055 33.726 31.823 -0.255 0.000 0.995 93 V HN 1.021 nan 8.190 nan 0.000 0.424 94 T N 2.851 117.352 114.554 -0.089 0.000 2.927 94 T HA 0.838 5.188 4.350 0.000 0.000 0.281 94 T C -0.810 173.889 174.700 -0.002 0.000 0.998 94 T CA -0.689 61.393 62.100 -0.031 0.000 1.019 94 T CB 1.958 70.798 68.868 -0.045 0.000 1.061 94 T HN 0.492 nan 8.240 nan 0.000 0.518 95 L N 1.163 122.428 121.223 0.071 0.000 2.464 95 L HA 0.735 5.075 4.340 0.000 0.000 0.266 95 L C -0.481 176.489 176.870 0.165 0.000 0.965 95 L CA -0.757 54.130 54.840 0.079 0.000 0.833 95 L CB 1.684 43.760 42.059 0.028 0.000 1.296 95 L HN 1.063 nan 8.230 nan 0.000 0.405 96 A N 2.852 125.763 122.820 0.152 0.000 2.404 96 A HA 0.635 4.956 4.320 0.000 0.000 0.273 96 A C 0.201 177.756 177.584 -0.049 0.000 1.144 96 A CA 0.469 52.529 52.037 0.037 0.000 0.806 96 A CB -0.256 18.767 19.000 0.038 0.000 1.080 96 A HN 0.867 nan 8.150 nan 0.000 0.509 97 T N -1.324 113.169 114.554 -0.103 0.000 2.907 97 T HA 0.631 4.981 4.350 0.000 0.000 0.290 97 T C 0.805 175.441 174.700 -0.107 0.000 1.066 97 T CA -0.005 62.048 62.100 -0.077 0.000 1.012 97 T CB 1.557 70.400 68.868 -0.042 0.000 1.184 97 T HN 1.140 nan 8.240 nan 0.000 0.522 98 A N -0.000 122.776 122.820 -0.073 0.000 2.209 98 A HA 0.525 4.845 4.320 0.000 0.000 0.212 98 A C 1.918 179.461 177.584 -0.069 0.000 1.158 98 A CA 0.823 52.817 52.037 -0.072 0.000 0.742 98 A CB -0.979 17.992 19.000 -0.049 0.000 0.790 98 A HN 1.292 nan 8.150 nan 0.000 0.472 99 A N -1.066 121.715 122.820 -0.065 0.000 2.500 99 A HA 0.549 4.869 4.320 0.000 0.000 0.267 99 A C 1.040 178.582 177.584 -0.070 0.000 1.290 99 A CA 0.713 52.718 52.037 -0.053 0.000 0.928 99 A CB -0.793 18.189 19.000 -0.031 0.000 1.066 99 A HN 1.938 nan 8.150 nan 0.000 0.516 100 G N -1.229 107.492 108.800 -0.131 0.000 2.498 100 G HA2 -0.013 3.947 3.960 0.000 0.000 0.651 100 G HA3 -0.013 3.947 3.960 0.000 0.000 0.651 100 G C -0.814 173.975 174.900 -0.184 0.000 1.284 100 G CA -0.880 44.110 45.100 -0.183 0.000 0.950 100 G HN 0.317 nan 8.290 nan 0.000 0.511 101 Y N 1.424 121.719 120.300 -0.007 0.000 2.335 101 Y HA 0.587 5.137 4.550 0.000 0.000 0.331 101 Y C 1.287 177.183 175.900 -0.008 0.000 1.094 101 Y CA 0.273 58.368 58.100 -0.009 0.000 1.253 101 Y CB 1.179 39.635 38.460 -0.007 0.000 1.203 101 Y HN 0.533 nan 8.280 nan 0.000 0.508 102 K N 2.729 123.218 120.400 0.150 0.000 2.409 102 K HA 0.603 4.923 4.320 0.000 0.000 0.252 102 K C -1.254 175.383 176.600 0.062 0.000 1.036 102 K CA -1.059 55.276 56.287 0.080 0.000 0.871 102 K CB 2.248 34.776 32.500 0.046 0.000 1.374 102 K HN 0.461 nan 8.250 nan 0.000 0.459 103 I N 2.947 123.539 120.570 0.037 0.000 2.301 103 I HA 0.018 4.188 4.170 0.000 0.000 0.292 103 I C 1.062 177.190 176.117 0.018 0.000 1.046 103 I CA -0.150 61.161 61.300 0.020 0.000 1.282 103 I CB 0.868 38.876 38.000 0.014 0.000 1.409 103 I HN 0.477 nan 8.210 nan 0.000 0.484 104 L N 6.628 127.857 121.223 0.009 0.000 2.131 104 L HA 0.341 4.681 4.340 0.000 0.000 0.206 104 L C 0.871 177.755 176.870 0.025 0.000 1.087 104 L CA 1.230 56.079 54.840 0.015 0.000 0.767 104 L CB -0.120 41.938 42.059 -0.001 0.000 0.917 104 L HN 0.587 nan 8.230 nan 0.000 0.441 105 G N -1.692 107.114 108.800 0.009 0.000 2.659 105 G HA2 0.521 4.481 3.960 0.000 0.000 0.296 105 G HA3 0.521 4.481 3.960 0.000 0.000 0.296 105 G C -1.711 173.190 174.900 0.000 0.000 1.369 105 G CA -0.087 45.026 45.100 0.021 0.000 0.937 105 G HN 0.059 nan 8.290 nan 0.000 0.485 106 S N -0.320 115.382 115.700 0.002 0.000 2.668 106 S HA 0.868 5.338 4.470 0.000 0.000 0.277 106 S C 0.042 174.629 174.600 -0.021 0.000 1.170 106 S CA 0.459 58.650 58.200 -0.015 0.000 0.994 106 S CB 1.041 64.240 63.200 -0.003 0.000 1.051 106 S HN 2.131 nan 8.310 nan 0.000 0.484 107 G N 2.600 111.366 108.800 -0.057 0.000 2.348 107 G HA2 0.445 4.405 3.960 0.000 0.000 0.296 107 G HA3 0.445 4.405 3.960 0.000 0.000 0.296 107 G C -1.978 172.854 174.900 -0.114 0.000 1.258 107 G CA -0.575 44.488 45.100 -0.061 0.000 0.868 107 G HN 0.697 nan 8.290 nan 0.000 0.488 108 E N -0.645 119.495 120.200 -0.100 0.000 2.248 108 E HA 0.585 4.935 4.350 0.000 0.000 0.267 108 E C -1.452 175.115 176.600 -0.054 0.000 0.877 108 E CA -0.726 55.628 56.400 -0.078 0.000 0.759 108 E CB 1.772 31.465 29.700 -0.011 0.000 1.182 108 E HN 0.441 nan 8.360 nan 0.000 0.418 109 Y N 2.198 122.541 120.300 0.072 0.000 2.316 109 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 109 Y C 0.176 176.102 175.900 0.044 0.000 1.083 109 Y CA -0.532 57.617 58.100 0.081 0.000 1.206 109 Y CB 1.337 39.828 38.460 0.052 0.000 1.195 109 Y HN 0.328 nan 8.280 nan 0.000 0.497 110 Q N 3.564 123.511 119.800 0.244 0.000 2.339 110 Q HA 0.301 4.641 4.340 0.000 0.000 0.268 110 Q C -1.579 174.525 176.000 0.174 0.000 1.027 110 Q CA -0.835 55.051 55.803 0.139 0.000 0.759 110 Q CB 1.730 30.539 28.738 0.118 0.000 1.244 110 Q HN 0.564 nan 8.270 nan 0.000 0.464 111 D N 1.872 122.343 120.400 0.118 0.000 2.350 111 D HA 0.370 5.010 4.640 0.000 0.000 0.245 111 D C -0.775 175.613 176.300 0.147 0.000 1.036 111 D CA -0.569 53.522 54.000 0.153 0.000 0.848 111 D CB 1.886 42.807 40.800 0.202 0.000 1.307 111 D HN 0.273 nan 8.370 nan 0.000 0.469 112 R N 2.280 122.886 120.500 0.176 0.000 2.451 112 R HA 0.504 4.844 4.340 0.000 0.000 0.307 112 R C -1.189 175.209 176.300 0.163 0.000 0.965 112 R CA -0.511 55.685 56.100 0.159 0.000 0.865 112 R CB 0.600 30.993 30.300 0.154 0.000 1.174 112 R HN 0.359 nan 8.270 nan 0.000 0.455 113 L N 5.490 126.818 121.223 0.176 0.000 2.330 113 L HA 0.648 4.988 4.340 0.000 0.000 0.271 113 L C -0.281 176.796 176.870 0.345 0.000 1.013 113 L CA -1.119 53.857 54.840 0.227 0.000 0.816 113 L CB 2.054 44.225 42.059 0.188 0.000 1.287 113 L HN 0.543 nan 8.230 nan 0.000 0.435 114 I N 1.549 122.299 120.570 0.301 0.000 2.582 114 I HA 0.347 4.517 4.170 0.000 0.000 0.292 114 I C -0.569 175.488 176.117 -0.101 0.000 1.066 114 I CA -0.673 60.707 61.300 0.133 0.000 1.053 114 I CB 2.635 40.665 38.000 0.051 0.000 1.241 114 I HN 0.517 nan 8.210 nan 0.000 0.421 115 K N 4.631 124.689 120.400 -0.571 0.000 2.213 115 K HA 0.735 5.055 4.320 0.000 0.000 0.270 115 K C -0.769 175.555 176.600 -0.459 0.000 1.002 115 K CA -0.107 55.635 56.287 -0.910 0.000 0.868 115 K CB 1.444 32.910 32.500 -1.724 0.000 1.093 115 K HN 0.732 nan 8.250 nan 0.000 0.454 116 Q N 2.871 122.477 119.800 -0.323 0.000 2.340 116 Q HA 0.253 4.593 4.340 0.000 0.000 0.276 116 Q C -0.551 175.353 176.000 -0.161 0.000 1.048 116 Q CA -0.429 55.257 55.803 -0.196 0.000 0.832 116 Q CB 0.923 29.587 28.738 -0.123 0.000 1.373 116 Q HN 0.832 nan 8.270 nan 0.000 0.409 117 D N 0.514 120.839 120.400 -0.125 0.000 2.811 117 D HA -0.221 4.420 4.640 0.000 0.000 0.231 117 D C 1.025 177.261 176.300 -0.106 0.000 1.157 117 D CA 2.747 56.690 54.000 -0.095 0.000 0.716 117 D CB -1.437 39.322 40.800 -0.068 0.000 1.077 117 D HN 2.262 nan 8.370 nan 0.000 0.428 118 G N -1.971 106.739 108.800 -0.150 0.000 2.148 118 G HA2 -0.097 3.863 3.960 0.000 0.000 0.254 118 G HA3 -0.097 3.863 3.960 0.000 0.000 0.254 118 G C 0.242 175.044 174.900 -0.162 0.000 0.981 118 G CA 1.355 46.366 45.100 -0.148 0.000 0.670 118 G HN 1.149 nan 8.290 nan 0.000 0.528 119 Q N -1.138 118.542 119.800 -0.201 0.000 2.323 119 Q HA 0.609 4.949 4.340 0.000 0.000 0.271 119 Q C -0.414 175.458 176.000 -0.212 0.000 1.048 119 Q CA -0.725 54.995 55.803 -0.139 0.000 0.792 119 Q CB 0.868 29.569 28.738 -0.063 0.000 1.280 119 Q HN 0.731 nan 8.270 nan 0.000 0.441 120 W N 1.549 122.808 121.300 -0.068 0.000 2.238 120 W HA 0.625 5.285 4.660 0.000 0.000 0.321 120 W C 0.854 177.311 176.519 -0.103 0.000 1.293 120 W CA 0.214 57.507 57.345 -0.086 0.000 1.204 120 W CB 1.045 30.437 29.460 -0.114 0.000 1.167 120 W HN 0.753 nan 8.180 nan 0.000 0.553 121 R N 2.050 122.635 120.500 0.141 0.000 2.855 121 R HA 0.546 4.886 4.340 0.000 0.000 0.266 121 R C -1.057 175.245 176.300 0.003 0.000 1.034 121 R CA -1.360 54.752 56.100 0.020 0.000 0.944 121 R CB 1.733 32.029 30.300 -0.007 0.000 1.219 121 R HN 0.345 nan 8.270 nan 0.000 0.474 122 I N 1.849 122.323 120.570 -0.159 0.000 2.379 122 I HA 0.097 4.267 4.170 0.000 0.000 0.290 122 I C 1.027 177.166 176.117 0.035 0.000 1.063 122 I CA 0.189 61.379 61.300 -0.184 0.000 1.351 122 I CB 1.524 39.152 38.000 -0.621 0.000 1.410 122 I HN 0.810 nan 8.210 nan 0.000 0.505 123 A N 6.383 129.278 122.820 0.125 0.000 1.943 123 A HA 0.036 4.356 4.320 0.000 0.000 0.213 123 A C 0.356 178.126 177.584 0.311 0.000 1.181 123 A CA 1.020 53.178 52.037 0.202 0.000 0.653 123 A CB 0.174 19.278 19.000 0.173 0.000 0.833 123 A HN 0.650 nan 8.150 nan 0.000 0.451 124 Y N -1.175 119.217 120.300 0.155 0.000 2.399 124 Y HA 0.542 5.092 4.550 0.000 0.000 0.327 124 Y C -0.603 175.406 175.900 0.182 0.000 1.111 124 Y CA -0.869 57.346 58.100 0.191 0.000 1.047 124 Y CB 1.317 39.857 38.460 0.133 0.000 1.259 124 Y HN 0.219 nan 8.280 nan 0.000 0.434 125 R N 5.746 126.291 120.500 0.075 0.000 2.502 125 R HA 0.543 4.884 4.340 0.000 0.000 0.300 125 R C -1.638 174.794 176.300 0.219 0.000 0.984 125 R CA -0.854 55.364 56.100 0.198 0.000 0.882 125 R CB 1.242 31.635 30.300 0.155 0.000 1.180 125 R HN 0.807 nan 8.270 nan 0.000 0.444 126 R N 4.809 125.492 120.500 0.305 0.000 2.338 126 R HA 0.310 4.650 4.340 0.000 0.000 0.317 126 R C -1.339 175.164 176.300 0.338 0.000 0.968 126 R CA -0.753 55.510 56.100 0.271 0.000 0.849 126 R CB 1.126 31.612 30.300 0.310 0.000 1.128 126 R HN 0.496 nan 8.270 nan 0.000 0.448 127 L N 4.782 126.199 121.223 0.323 0.000 2.264 127 L HA 0.418 4.758 4.340 0.000 0.000 0.289 127 L C -0.588 176.388 176.870 0.177 0.000 1.044 127 L CA -0.022 55.007 54.840 0.316 0.000 0.807 127 L CB 0.989 43.307 42.059 0.432 0.000 1.192 127 L HN 0.605 nan 8.230 nan 0.000 0.425 128 R N 4.949 125.516 120.500 0.112 0.000 2.288 128 R HA 0.396 4.736 4.340 0.000 0.000 0.326 128 R C -0.667 175.665 176.300 0.054 0.000 0.959 128 R CA -0.324 55.824 56.100 0.081 0.000 0.834 128 R CB 0.467 30.804 30.300 0.062 0.000 1.157 128 R HN 0.822 nan 8.270 nan 0.000 0.470 129 N N 2.049 120.791 118.700 0.069 0.000 2.483 129 N HA 0.058 4.798 4.740 0.000 0.000 0.269 129 N C -0.954 174.577 175.510 0.035 0.000 1.209 129 N CA -0.606 52.473 53.050 0.049 0.000 0.969 129 N CB 0.876 39.406 38.487 0.072 0.000 1.173 129 N HN 0.457 nan 8.380 nan 0.000 0.475 130 D N 1.095 121.508 120.400 0.022 0.000 2.424 130 D HA 0.067 4.707 4.640 0.000 0.000 0.244 130 D C 0.177 176.491 176.300 0.023 0.000 1.134 130 D CA 0.358 54.369 54.000 0.017 0.000 0.881 130 D CB 0.803 41.609 40.800 0.010 0.000 1.191 130 D HN 0.175 nan 8.370 nan 0.000 0.445 131 R N 0.960 121.472 120.500 0.020 0.000 2.758 131 R HA 0.502 4.842 4.340 0.000 0.000 0.265 131 R C 0.289 176.598 176.300 0.016 0.000 1.016 131 R CA -0.904 55.209 56.100 0.020 0.000 1.040 131 R CB 0.722 31.033 30.300 0.018 0.000 1.152 131 R HN 0.381 nan 8.270 nan 0.000 0.503 132 L N 1.200 122.432 121.223 0.016 0.000 2.453 132 L HA 0.110 4.450 4.340 0.000 0.000 0.272 132 L C 1.979 178.855 176.870 0.010 0.000 1.182 132 L CA 0.234 55.082 54.840 0.013 0.000 0.858 132 L CB 1.112 43.179 42.059 0.013 0.000 1.120 132 L HN 0.528 nan 8.230 nan 0.000 0.474 133 V N 2.664 122.583 119.914 0.009 0.000 2.427 133 V HA -0.206 3.914 4.120 0.000 0.000 0.248 133 V C 2.254 178.352 176.094 0.006 0.000 1.051 133 V CA 2.255 64.560 62.300 0.007 0.000 1.048 133 V CB 0.277 32.103 31.823 0.006 0.000 0.666 133 V HN 1.051 nan 8.190 nan 0.000 0.456 134 S N -0.908 114.796 115.700 0.007 0.000 2.481 134 S HA -0.052 4.418 4.470 0.000 0.000 0.231 134 S C 0.765 175.369 174.600 0.006 0.000 0.996 134 S CA 0.905 59.109 58.200 0.006 0.000 0.942 134 S CB -0.073 63.131 63.200 0.006 0.000 0.768 134 S HN 0.716 nan 8.310 nan 0.000 0.520 135 D N 0.733 121.138 120.400 0.008 0.000 2.362 135 D HA 0.253 4.893 4.640 0.000 0.000 0.232 135 D C -2.542 173.764 176.300 0.010 0.000 1.329 135 D CA -1.434 52.570 54.000 0.008 0.000 0.944 135 D CB 1.597 42.403 40.800 0.009 0.000 1.471 135 D HN -0.041 nan 8.370 nan 0.000 0.533 136 P HA -0.106 nan 4.420 nan 0.000 0.228 136 P C 1.108 178.415 177.300 0.011 0.000 1.151 136 P CA 0.629 63.735 63.100 0.010 0.000 0.770 136 P CB 0.178 31.882 31.700 0.007 0.000 0.786 137 S N -1.505 114.201 115.700 0.010 0.000 2.461 137 S HA 0.017 4.487 4.470 0.000 0.000 0.228 137 S C 0.987 175.597 174.600 0.017 0.000 1.005 137 S CA -0.057 58.150 58.200 0.011 0.000 0.942 137 S CB -1.105 62.099 63.200 0.008 0.000 0.776 137 S HN -0.088 nan 8.310 nan 0.000 0.514 138 V N 2.600 122.525 119.914 0.018 0.000 2.572 138 V HA 0.505 4.625 4.120 0.000 0.000 0.291 138 V C 0.674 176.787 176.094 0.031 0.000 1.039 138 V CA -0.191 62.123 62.300 0.023 0.000 1.055 138 V CB 0.419 32.254 31.823 0.020 0.000 0.969 138 V HN 0.558 nan 8.190 nan 0.000 0.482 139 A N 4.995 127.837 122.820 0.038 0.000 2.415 139 A HA 0.436 4.756 4.320 0.000 0.000 0.309 139 A C 0.949 178.562 177.584 0.047 0.000 1.356 139 A CA -0.361 51.706 52.037 0.050 0.000 0.998 139 A CB 0.452 19.488 19.000 0.061 0.000 1.145 139 A HN 0.732 nan 8.150 nan 0.000 0.545 140 V N 2.854 122.795 119.914 0.045 0.000 2.626 140 V HA -0.203 3.917 4.120 0.000 0.000 0.252 140 V C 2.328 178.449 176.094 0.045 0.000 1.067 140 V CA 2.086 64.410 62.300 0.039 0.000 1.081 140 V CB -0.880 30.963 31.823 0.033 0.000 0.686 140 V HN 1.038 nan 8.190 nan 0.000 0.468 141 N N 1.443 120.178 118.700 0.059 0.000 2.550 141 N HA -0.094 4.646 4.740 0.000 0.000 0.186 141 N C 1.222 176.768 175.510 0.060 0.000 1.110 141 N CA 1.490 54.578 53.050 0.064 0.000 0.912 141 N CB -0.269 38.271 38.487 0.088 0.000 0.968 141 N HN 0.528 nan 8.380 nan 0.000 0.448 142 V N -4.609 115.338 119.914 0.055 0.000 3.483 142 V HA 0.604 4.724 4.120 0.000 0.000 0.301 142 V C 1.772 177.886 176.094 0.033 0.000 1.389 142 V CA 0.106 62.433 62.300 0.045 0.000 1.101 142 V CB -0.367 31.484 31.823 0.047 0.000 0.971 142 V HN 0.221 nan 8.190 nan 0.000 0.434 143 A N 0.461 123.300 122.820 0.031 0.000 1.968 143 A HA -0.041 4.279 4.320 0.000 0.000 0.217 143 A C 1.279 178.875 177.584 0.021 0.000 1.169 143 A CA 1.428 53.480 52.037 0.025 0.000 0.638 143 A CB -0.287 18.727 19.000 0.023 0.000 0.812 143 A HN 0.638 nan 8.150 nan 0.000 0.446 144 D N -0.599 119.815 120.400 0.022 0.000 2.280 144 D HA 0.516 5.156 4.640 0.000 0.000 0.236 144 D C 1.025 177.336 176.300 0.019 0.000 1.082 144 D CA 0.351 54.362 54.000 0.019 0.000 0.834 144 D CB 1.706 42.518 40.800 0.019 0.000 1.100 144 D HN 0.058 nan 8.370 nan 0.000 0.486 145 A N 4.408 127.237 122.820 0.014 0.000 1.972 145 A HA -0.176 4.144 4.320 0.000 0.000 0.219 145 A C 1.622 179.214 177.584 0.014 0.000 1.169 145 A CA 1.212 53.257 52.037 0.013 0.000 0.635 145 A CB -0.085 18.921 19.000 0.009 0.000 0.810 145 A HN 0.658 nan 8.150 nan 0.000 0.446 146 D N -0.292 120.115 120.400 0.011 0.000 2.117 146 D HA -0.092 4.548 4.640 0.000 0.000 0.198 146 D C 2.035 178.344 176.300 0.015 0.000 0.982 146 D CA 1.472 55.477 54.000 0.008 0.000 0.828 146 D CB -0.178 40.622 40.800 0.001 0.000 0.967 146 D HN 0.266 nan 8.370 nan 0.000 0.464 147 V N 1.534 121.460 119.914 0.020 0.000 2.379 147 V HA -0.139 3.981 4.120 0.000 0.000 0.245 147 V C 2.561 178.676 176.094 0.036 0.000 1.044 147 V CA 1.493 63.809 62.300 0.027 0.000 1.036 147 V CB -0.582 31.258 31.823 0.029 0.000 0.664 147 V HN 0.139 nan 8.190 nan 0.000 0.453 148 A N 0.187 123.027 122.820 0.034 0.000 1.972 148 A HA -0.135 4.186 4.320 0.000 0.000 0.219 148 A C 2.430 180.034 177.584 0.035 0.000 1.169 148 A CA 1.976 54.035 52.037 0.037 0.000 0.635 148 A CB -0.716 18.300 19.000 0.028 0.000 0.810 148 A HN 0.563 nan 8.150 nan 0.000 0.446 149 A N -0.609 122.232 122.820 0.036 0.000 1.917 149 A HA -0.066 4.254 4.320 0.000 0.000 0.219 149 A C 2.233 179.889 177.584 0.119 0.000 1.182 149 A CA 2.045 54.114 52.037 0.054 0.000 0.633 149 A CB -0.833 18.202 19.000 0.059 0.000 0.819 149 A HN 0.418 nan 8.150 nan 0.000 0.448 150 V N -0.753 119.221 119.914 0.100 0.000 2.407 150 V HA -0.157 3.963 4.120 0.000 0.000 0.245 150 V C 2.550 178.710 176.094 0.110 0.000 1.041 150 V CA 1.548 63.916 62.300 0.113 0.000 1.040 150 V CB -0.525 31.308 31.823 0.017 0.000 0.671 150 V HN 0.355 nan 8.190 nan 0.000 0.455 151 V N 1.287 121.254 119.914 0.088 0.000 2.324 151 V HA -0.269 3.851 4.120 0.000 0.000 0.250 151 V C 2.686 178.846 176.094 0.110 0.000 1.060 151 V CA 2.367 64.738 62.300 0.118 0.000 1.042 151 V CB -1.535 30.356 31.823 0.112 0.000 0.650 151 V HN 0.620 nan 8.190 nan 0.000 0.450 152 G N -1.269 107.552 108.800 0.036 0.000 2.469 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 152 G C 1.312 176.155 174.900 -0.094 0.000 1.150 152 G CA 1.388 46.457 45.100 -0.052 0.000 0.763 152 G HN 0.648 nan 8.290 nan 0.000 0.561 153 H N -0.261 118.821 119.070 0.019 0.000 2.395 153 H HA 0.162 4.718 4.556 0.000 0.000 0.299 153 H C 2.645 177.993 175.328 0.034 0.000 1.070 153 H CA 0.895 56.943 56.048 -0.000 0.000 1.356 153 H CB -0.006 29.733 29.762 -0.038 0.000 1.401 153 H HN 0.239 nan 8.280 nan 0.000 0.524 154 L N -0.069 121.274 121.223 0.200 0.000 2.056 154 L HA -0.155 4.185 4.340 0.000 0.000 0.207 154 L C 2.045 179.150 176.870 0.392 0.000 1.078 154 L CA 0.909 55.925 54.840 0.294 0.000 0.749 154 L CB -0.352 41.892 42.059 0.308 0.000 0.901 154 L HN 0.301 nan 8.230 nan 0.000 0.433 155 L N -0.332 121.044 121.223 0.254 0.000 2.093 155 L HA -0.162 4.179 4.340 0.000 0.000 0.208 155 L C 2.889 179.695 176.870 -0.107 0.000 1.085 155 L CA 0.939 55.823 54.840 0.073 0.000 0.755 155 L CB -0.663 41.435 42.059 0.066 0.000 0.904 155 L HN 0.232 nan 8.230 nan 0.000 0.435 156 A N 0.178 122.974 122.820 -0.041 0.000 1.908 156 A HA -0.214 4.106 4.320 0.000 0.000 0.218 156 A C 2.526 180.069 177.584 -0.069 0.000 1.181 156 A CA 1.865 53.857 52.037 -0.076 0.000 0.627 156 A CB -0.646 18.336 19.000 -0.031 0.000 0.818 156 A HN 0.412 nan 8.150 nan 0.000 0.445 157 A N -0.296 122.549 122.820 0.042 0.000 1.898 157 A HA 0.214 4.534 4.320 0.000 0.000 0.216 157 A C 2.505 180.142 177.584 0.089 0.000 1.181 157 A CA 1.948 54.050 52.037 0.109 0.000 0.620 157 A CB -0.983 18.136 19.000 0.199 0.000 0.819 157 A HN 1.041 nan 8.150 nan 0.000 0.442 158 A N -0.261 122.580 122.820 0.035 0.000 1.902 158 A HA -0.163 4.157 4.320 0.000 0.000 0.217 158 A C 2.255 179.429 177.584 -0.683 0.000 1.181 158 A CA 1.513 53.394 52.037 -0.259 0.000 0.623 158 A CB -0.483 18.190 19.000 -0.545 0.000 0.818 158 A HN 0.516 nan 8.150 nan 0.000 0.443 159 R N -1.183 118.744 120.500 -0.955 0.000 2.096 159 R HA -0.081 4.259 4.340 0.000 0.000 0.235 159 R C 2.492 178.539 176.300 -0.422 0.000 1.127 159 R CA 1.333 56.788 56.100 -1.076 0.000 0.968 159 R CB -0.256 29.635 30.300 -0.681 0.000 0.861 159 R HN 0.447 nan 8.270 nan 0.000 0.440 160 R N 0.568 120.929 120.500 -0.232 0.000 2.115 160 R HA -0.022 4.318 4.340 0.000 0.000 0.226 160 R C 1.755 178.036 176.300 -0.033 0.000 1.100 160 R CA 1.049 57.097 56.100 -0.087 0.000 0.980 160 R CB 0.152 30.427 30.300 -0.042 0.000 0.875 160 R HN 0.217 nan 8.270 nan 0.000 0.445 161 L N -1.398 119.811 121.223 -0.025 0.000 2.609 161 L HA 0.295 4.635 4.340 0.000 0.000 0.230 161 L C 1.121 178.028 176.870 0.063 0.000 1.087 161 L CA -0.014 54.853 54.840 0.045 0.000 0.874 161 L CB 0.947 43.071 42.059 0.108 0.000 1.114 161 L HN 0.104 nan 8.230 nan 0.000 0.488 162 G N -0.468 108.366 108.800 0.056 0.000 3.108 162 G HA2 0.570 4.530 3.960 0.000 0.000 0.268 162 G HA3 0.570 4.530 3.960 0.000 0.000 0.268 162 G C -0.951 174.144 174.900 0.325 0.000 1.361 162 G CA -0.092 45.109 45.100 0.167 0.000 1.047 162 G HN -0.044 nan 8.290 nan 0.000 0.540 163 T N -3.935 110.831 114.554 0.354 0.000 2.876 163 T HA 0.703 5.054 4.350 0.000 0.000 0.289 163 T C 0.016 174.740 174.700 0.041 0.000 1.014 163 T CA 0.232 62.485 62.100 0.255 0.000 0.986 163 T CB 1.169 70.104 68.868 0.112 0.000 1.021 163 T HN 1.135 nan 8.240 nan 0.000 0.458 164 Q N 3.383 122.985 119.800 -0.330 0.000 2.394 164 Q HA 0.561 4.901 4.340 0.000 0.000 0.248 164 Q C 0.403 176.198 176.000 -0.342 0.000 0.992 164 Q CA -0.458 54.911 55.803 -0.724 0.000 0.888 164 Q CB 0.163 28.415 28.738 -0.809 0.000 1.257 164 Q HN 0.822 nan 8.270 nan 0.000 0.462 165 M N 1.079 120.482 119.600 -0.330 0.000 2.202 165 M HA 0.286 4.766 4.480 0.000 0.000 0.316 165 M C 0.231 176.446 176.300 -0.143 0.000 1.138 165 M CA -0.086 55.111 55.300 -0.171 0.000 1.151 165 M CB 1.266 33.786 32.600 -0.133 0.000 1.422 165 M HN 0.907 nan 8.290 nan 0.000 0.471 166 S N 0.000 115.646 115.700 -0.091 0.000 2.498 166 S HA 0.000 4.470 4.470 0.000 0.000 0.327 166 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 166 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 166 S HN 0.000 nan 8.310 nan 0.000 0.517