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 2oqg_1_C DATA FIRST_RESID 3 DATA SEQUENCE VGTYAELASV FAALSDETRW EILTELGRAD QSASSLATRL PVSRQAIAKH DATA SEQUENCE LNALQACGLV ESVKVGREIR YRALGAELNK TARTLERIGA EWDRRLAAIK DATA SEQUENCE QIAES 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.127 176.094 0.055 0.000 1.182 3 V CA 0.000 62.329 62.300 0.049 0.000 1.235 3 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 4 G N -0.669 108.143 108.800 0.019 0.000 2.776 4 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 4 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 4 G C 0.964 175.852 174.900 -0.019 0.000 1.145 4 G CA 1.186 46.297 45.100 0.019 0.000 0.791 4 G HN 0.843 nan 8.290 nan 0.000 0.530 5 T N 0.430 114.922 114.554 -0.104 0.000 2.720 5 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 5 T C 1.938 176.488 174.700 -0.250 0.000 1.037 5 T CA 1.358 63.315 62.100 -0.239 0.000 1.144 5 T CB -0.275 68.341 68.868 -0.419 0.000 0.864 5 T HN 0.449 nan 8.240 nan 0.000 0.444 6 Y N 1.141 121.473 120.300 0.052 0.000 2.263 6 Y HA 0.188 4.738 4.550 -0.000 0.000 0.292 6 Y C 2.644 178.586 175.900 0.070 0.000 1.130 6 Y CA 0.246 58.387 58.100 0.068 0.000 1.179 6 Y CB -0.968 37.532 38.460 0.067 0.000 0.998 6 Y HN 0.172 nan 8.280 nan 0.000 0.532 7 A N 0.159 123.084 122.820 0.176 0.000 1.917 7 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 7 A C 2.274 179.907 177.584 0.083 0.000 1.182 7 A CA 2.010 54.115 52.037 0.114 0.000 0.633 7 A CB -0.593 18.456 19.000 0.080 0.000 0.819 7 A HN 0.407 nan 8.150 nan 0.000 0.448 8 E N 0.007 120.236 120.200 0.048 0.000 2.017 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 8 E C 2.107 178.732 176.600 0.041 0.000 0.997 8 E CA 1.368 57.780 56.400 0.020 0.000 0.804 8 E CB -0.355 29.335 29.700 -0.018 0.000 0.757 8 E HN 0.632 nan 8.360 nan 0.000 0.448 9 L N 0.471 121.740 121.223 0.076 0.000 2.013 9 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 9 L C 2.719 179.755 176.870 0.277 0.000 1.073 9 L CA 1.519 56.468 54.840 0.182 0.000 0.753 9 L CB -0.584 41.641 42.059 0.276 0.000 0.890 9 L HN 0.129 nan 8.230 nan 0.000 0.432 10 A N -0.957 122.006 122.820 0.239 0.000 1.933 10 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 10 A C 2.489 180.176 177.584 0.171 0.000 1.175 10 A CA 2.103 54.279 52.037 0.232 0.000 0.628 10 A CB -0.561 18.542 19.000 0.172 0.000 0.814 10 A HN 0.399 nan 8.150 nan 0.000 0.444 11 S N -0.660 115.103 115.700 0.104 0.000 2.383 11 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 11 S C 1.857 176.465 174.600 0.015 0.000 1.026 11 S CA 1.312 59.546 58.200 0.056 0.000 0.981 11 S CB -0.283 62.937 63.200 0.034 0.000 0.818 11 S HN 0.359 nan 8.310 nan 0.000 0.472 12 V N 0.842 120.725 119.914 -0.052 0.000 2.323 12 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 12 V C 1.842 177.791 176.094 -0.242 0.000 1.041 12 V CA 1.551 63.728 62.300 -0.204 0.000 1.025 12 V CB -0.732 30.862 31.823 -0.381 0.000 0.656 12 V HN 0.406 nan 8.190 nan 0.000 0.451 13 F N 0.833 120.821 119.950 0.063 0.000 2.234 13 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 13 F C 2.414 178.253 175.800 0.066 0.000 1.087 13 F CA 1.058 59.099 58.000 0.069 0.000 1.340 13 F CB -1.008 38.030 39.000 0.064 0.000 1.031 13 F HN 0.079 nan 8.300 nan 0.000 0.500 14 A N 0.173 123.114 122.820 0.202 0.000 1.908 14 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 14 A C 2.454 180.104 177.584 0.109 0.000 1.181 14 A CA 1.851 53.971 52.037 0.137 0.000 0.627 14 A CB -1.266 17.797 19.000 0.105 0.000 0.818 14 A HN 0.302 nan 8.150 nan 0.000 0.445 15 A N -0.322 122.544 122.820 0.077 0.000 1.902 15 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 15 A C 2.105 179.745 177.584 0.093 0.000 1.181 15 A CA 1.492 53.568 52.037 0.065 0.000 0.623 15 A CB -0.562 18.449 19.000 0.020 0.000 0.818 15 A HN 0.476 nan 8.150 nan 0.000 0.443 16 L N 0.609 121.898 121.223 0.111 0.000 2.291 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 16 L C 2.653 179.654 176.870 0.219 0.000 1.120 16 L CA 1.141 56.111 54.840 0.217 0.000 0.799 16 L CB -0.350 41.855 42.059 0.243 0.000 0.925 16 L HN 0.580 nan 8.230 nan 0.000 0.446 17 S N -2.116 113.681 115.700 0.163 0.000 2.515 17 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 17 S C 0.734 175.375 174.600 0.068 0.000 0.987 17 S CA 0.102 58.367 58.200 0.108 0.000 0.936 17 S CB -0.348 62.918 63.200 0.111 0.000 0.766 17 S HN 0.391 nan 8.310 nan 0.000 0.528 18 D N 1.052 121.504 120.400 0.087 0.000 2.233 18 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 18 D C 0.537 176.868 176.300 0.052 0.000 1.074 18 D CA -0.221 53.815 54.000 0.059 0.000 0.838 18 D CB 1.264 42.103 40.800 0.065 0.000 1.124 18 D HN 0.227 nan 8.370 nan 0.000 0.475 19 E N 1.575 121.789 120.200 0.024 0.000 2.085 19 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 19 E C 1.520 178.147 176.600 0.045 0.000 0.994 19 E CA 1.391 57.812 56.400 0.035 0.000 0.801 19 E CB 0.214 29.917 29.700 0.005 0.000 0.743 19 E HN 0.538 nan 8.360 nan 0.000 0.453 20 T N 0.819 115.339 114.554 -0.058 0.000 2.777 20 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 20 T C 1.845 176.399 174.700 -0.243 0.000 1.040 20 T CA 0.930 62.926 62.100 -0.172 0.000 1.141 20 T CB -0.114 68.579 68.868 -0.293 0.000 0.868 20 T HN 0.131 nan 8.240 nan 0.000 0.444 21 R N -0.125 120.207 120.500 -0.280 0.000 2.096 21 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 21 R C 2.356 178.651 176.300 -0.008 0.000 1.127 21 R CA 1.078 57.080 56.100 -0.163 0.000 0.968 21 R CB -0.264 29.992 30.300 -0.074 0.000 0.861 21 R HN 0.511 nan 8.270 nan 0.000 0.440 22 W N 2.382 123.621 121.300 -0.101 0.000 2.358 22 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 22 W C 1.130 177.613 176.519 -0.059 0.000 1.208 22 W CA 1.544 58.853 57.345 -0.059 0.000 1.274 22 W CB 0.030 29.469 29.460 -0.036 0.000 1.138 22 W HN 0.185 nan 8.180 nan 0.000 0.515 23 E N 0.175 120.445 120.200 0.117 0.000 2.150 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 23 E C 2.111 178.677 176.600 -0.057 0.000 0.985 23 E CA 1.363 57.782 56.400 0.032 0.000 0.814 23 E CB -0.385 29.341 29.700 0.044 0.000 0.752 23 E HN 0.339 nan 8.360 nan 0.000 0.466 24 I N 1.048 121.567 120.570 -0.084 0.000 2.202 24 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 24 I C 2.350 178.394 176.117 -0.122 0.000 1.091 24 I CA 1.023 62.266 61.300 -0.095 0.000 1.368 24 I CB -0.169 37.768 38.000 -0.105 0.000 1.058 24 I HN 0.102 nan 8.210 nan 0.000 0.410 25 L N 0.004 121.121 121.223 -0.177 0.000 2.131 25 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 25 L C 2.583 179.289 176.870 -0.273 0.000 1.092 25 L CA 1.372 56.071 54.840 -0.236 0.000 0.759 25 L CB -0.842 41.014 42.059 -0.338 0.000 0.903 25 L HN 0.276 nan 8.230 nan 0.000 0.435 26 T N -0.752 113.617 114.554 -0.308 0.000 2.746 26 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 26 T C 1.716 176.338 174.700 -0.131 0.000 1.039 26 T CA 1.328 63.282 62.100 -0.243 0.000 1.142 26 T CB -0.114 68.650 68.868 -0.173 0.000 0.866 26 T HN 0.426 nan 8.240 nan 0.000 0.444 27 E N 0.814 120.955 120.200 -0.098 0.000 2.072 27 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 27 E C 2.274 178.843 176.600 -0.051 0.000 0.985 27 E CA 0.768 57.134 56.400 -0.058 0.000 0.801 27 E CB -0.252 29.425 29.700 -0.039 0.000 0.750 27 E HN 0.419 nan 8.360 nan 0.000 0.452 28 L N 0.618 121.805 121.223 -0.061 0.000 2.093 28 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 28 L C 2.606 179.443 176.870 -0.056 0.000 1.085 28 L CA 0.946 55.761 54.840 -0.041 0.000 0.755 28 L CB -0.901 41.139 42.059 -0.031 0.000 0.904 28 L HN 0.230 nan 8.230 nan 0.000 0.435 29 G N 0.387 109.132 108.800 -0.092 0.000 2.599 29 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 29 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 29 G C 1.712 176.574 174.900 -0.063 0.000 1.193 29 G CA 1.275 46.319 45.100 -0.095 0.000 0.778 29 G HN 0.294 nan 8.290 nan 0.000 0.589 30 R N 0.647 121.114 120.500 -0.055 0.000 2.070 30 R HA 0.220 4.560 4.340 -0.000 0.000 0.233 30 R C 0.726 177.010 176.300 -0.026 0.000 1.137 30 R CA 1.451 57.530 56.100 -0.036 0.000 0.945 30 R CB -0.197 30.085 30.300 -0.031 0.000 0.845 30 R HN 0.437 nan 8.270 nan 0.000 0.430 31 A N 0.814 123.620 122.820 -0.023 0.000 2.540 31 A HA 0.320 4.640 4.320 -0.000 0.000 0.297 31 A C -1.772 175.809 177.584 -0.005 0.000 1.056 31 A CA -1.015 51.014 52.037 -0.014 0.000 0.700 31 A CB 1.218 20.212 19.000 -0.009 0.000 1.280 31 A HN 0.275 nan 8.150 nan 0.000 0.398 32 D N 1.658 122.056 120.400 -0.002 0.000 2.478 32 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 32 D C 0.201 176.515 176.300 0.023 0.000 1.154 32 D CA 1.128 55.135 54.000 0.012 0.000 0.874 32 D CB 0.381 41.179 40.800 -0.004 0.000 1.198 32 D HN 0.525 nan 8.370 nan 0.000 0.455 33 Q N -0.198 119.637 119.800 0.058 0.000 2.482 33 Q HA 0.390 4.730 4.340 -0.000 0.000 0.286 33 Q C -0.729 175.352 176.000 0.135 0.000 1.007 33 Q CA -0.917 54.927 55.803 0.068 0.000 0.801 33 Q CB 1.793 30.563 28.738 0.054 0.000 1.455 33 Q HN 0.522 nan 8.270 nan 0.000 0.398 34 S N -0.242 115.524 115.700 0.109 0.000 2.645 34 S HA 0.501 4.971 4.470 -0.000 0.000 0.266 34 S C 0.940 175.654 174.600 0.189 0.000 1.258 34 S CA 0.067 58.361 58.200 0.157 0.000 0.990 34 S CB 1.257 64.504 63.200 0.080 0.000 0.967 34 S HN 0.779 nan 8.310 nan 0.000 0.556 35 A N 1.644 124.606 122.820 0.236 0.000 1.933 35 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 35 A C 2.465 180.083 177.584 0.057 0.000 1.175 35 A CA 1.944 54.042 52.037 0.101 0.000 0.628 35 A CB -1.717 17.334 19.000 0.084 0.000 0.814 35 A HN 1.331 nan 8.150 nan 0.000 0.444 36 S N -0.328 115.410 115.700 0.063 0.000 2.368 36 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 36 S C 2.040 176.659 174.600 0.032 0.000 1.030 36 S CA 1.696 59.920 58.200 0.039 0.000 0.999 36 S CB -0.756 62.465 63.200 0.035 0.000 0.844 36 S HN 0.428 nan 8.310 nan 0.000 0.459 37 S N 2.153 117.876 115.700 0.038 0.000 2.368 37 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 37 S C 1.824 176.438 174.600 0.022 0.000 1.030 37 S CA 1.395 59.612 58.200 0.029 0.000 0.999 37 S CB -0.595 62.623 63.200 0.031 0.000 0.844 37 S HN 0.458 nan 8.310 nan 0.000 0.459 38 L N 0.995 122.232 121.223 0.024 0.000 2.056 38 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 38 L C 2.725 179.601 176.870 0.009 0.000 1.078 38 L CA 1.159 56.004 54.840 0.009 0.000 0.749 38 L CB -0.603 41.452 42.059 -0.006 0.000 0.901 38 L HN 0.315 nan 8.230 nan 0.000 0.433 39 A N -0.770 122.058 122.820 0.013 0.000 1.969 39 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 39 A C 2.336 179.928 177.584 0.014 0.000 1.169 39 A CA 2.107 54.152 52.037 0.014 0.000 0.635 39 A CB -0.740 18.269 19.000 0.015 0.000 0.810 39 A HN 0.369 nan 8.150 nan 0.000 0.445 40 T N -0.487 114.076 114.554 0.014 0.000 2.821 40 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 40 T C 2.029 176.735 174.700 0.011 0.000 1.046 40 T CA 1.507 63.614 62.100 0.012 0.000 1.139 40 T CB -0.152 68.724 68.868 0.012 0.000 0.871 40 T HN 0.544 nan 8.240 nan 0.000 0.454 41 R N -0.183 120.323 120.500 0.010 0.000 2.161 41 R HA 0.260 4.600 4.340 -0.000 0.000 0.213 41 R C 0.432 176.737 176.300 0.008 0.000 1.055 41 R CA 0.465 56.570 56.100 0.008 0.000 0.996 41 R CB 0.042 30.345 30.300 0.005 0.000 0.901 41 R HN 0.302 nan 8.270 nan 0.000 0.456 42 L N 1.359 122.587 121.223 0.009 0.000 2.322 42 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 42 L C -1.823 175.056 176.870 0.016 0.000 1.012 42 L CA -2.210 52.636 54.840 0.011 0.000 0.815 42 L CB 1.568 43.632 42.059 0.007 0.000 1.295 42 L HN -0.155 nan 8.230 nan 0.000 0.438 43 P HA 0.062 nan 4.420 nan 0.000 0.249 43 P C -0.602 176.714 177.300 0.027 0.000 1.593 43 P CA 0.187 63.299 63.100 0.020 0.000 0.896 43 P CB -0.151 31.560 31.700 0.019 0.000 1.581 44 V N -3.293 116.640 119.914 0.032 0.000 3.001 44 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 44 V C 0.209 176.323 176.094 0.033 0.000 1.099 44 V CA -1.229 61.097 62.300 0.043 0.000 0.989 44 V CB 1.562 33.433 31.823 0.080 0.000 1.040 44 V HN 0.134 nan 8.190 nan 0.000 0.434 45 S N 2.217 117.933 115.700 0.027 0.000 2.593 45 S HA 0.345 4.815 4.470 -0.000 0.000 0.269 45 S C 1.010 175.619 174.600 0.014 0.000 1.334 45 S CA -0.197 58.013 58.200 0.016 0.000 1.015 45 S CB 0.720 63.925 63.200 0.009 0.000 0.912 45 S HN 0.846 nan 8.310 nan 0.000 0.541 46 R N 0.640 121.146 120.500 0.009 0.000 2.119 46 R HA -0.237 4.103 4.340 -0.000 0.000 0.246 46 R C 2.512 178.810 176.300 -0.004 0.000 1.146 46 R CA 2.255 58.358 56.100 0.006 0.000 0.962 46 R CB -0.594 29.712 30.300 0.010 0.000 0.863 46 R HN 0.926 nan 8.270 nan 0.000 0.442 47 Q N 0.008 119.804 119.800 -0.007 0.000 2.050 47 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 47 Q C 2.009 177.984 176.000 -0.041 0.000 0.980 47 Q CA 1.782 57.573 55.803 -0.020 0.000 0.840 47 Q CB -0.117 28.610 28.738 -0.018 0.000 0.898 47 Q HN 0.373 nan 8.270 nan 0.000 0.424 48 A N 1.083 123.884 122.820 -0.032 0.000 1.902 48 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 48 A C 2.020 179.594 177.584 -0.017 0.000 1.181 48 A CA 1.308 53.311 52.037 -0.055 0.000 0.623 48 A CB -0.619 18.387 19.000 0.009 0.000 0.818 48 A HN 0.499 nan 8.150 nan 0.000 0.443 49 I N -0.042 120.546 120.570 0.030 0.000 2.179 49 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 49 I C 2.946 179.035 176.117 -0.046 0.000 1.088 49 I CA 1.582 62.900 61.300 0.030 0.000 1.357 49 I CB -1.532 36.461 38.000 -0.012 0.000 1.051 49 I HN 0.380 nan 8.210 nan 0.000 0.409 50 A N 0.462 123.242 122.820 -0.067 0.000 1.933 50 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 50 A C 2.452 179.983 177.584 -0.088 0.000 1.175 50 A CA 1.581 53.565 52.037 -0.089 0.000 0.628 50 A CB -0.530 18.444 19.000 -0.044 0.000 0.814 50 A HN 0.329 nan 8.150 nan 0.000 0.444 51 K N -1.121 119.214 120.400 -0.109 0.000 2.057 51 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 51 K C 1.901 178.414 176.600 -0.146 0.000 1.049 51 K CA 1.501 57.700 56.287 -0.147 0.000 0.931 51 K CB -0.335 32.034 32.500 -0.217 0.000 0.714 51 K HN 0.613 nan 8.250 nan 0.000 0.440 52 H N 0.738 119.775 119.070 -0.057 0.000 2.389 52 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 52 H C 2.229 177.506 175.328 -0.085 0.000 1.081 52 H CA 1.072 57.087 56.048 -0.055 0.000 1.345 52 H CB -0.121 29.610 29.762 -0.051 0.000 1.393 52 H HN 0.158 nan 8.280 nan 0.000 0.520 53 L N 0.556 121.766 121.223 -0.022 0.000 2.083 53 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 53 L C 2.548 179.374 176.870 -0.074 0.000 1.083 53 L CA 0.910 55.660 54.840 -0.150 0.000 0.752 53 L CB -0.380 41.415 42.059 -0.440 0.000 0.899 53 L HN 0.313 nan 8.230 nan 0.000 0.433 54 N N 0.448 119.120 118.700 -0.047 0.000 2.120 54 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 54 N C 1.835 177.348 175.510 0.005 0.000 1.024 54 N CA 1.595 54.639 53.050 -0.010 0.000 0.852 54 N CB 0.140 38.618 38.487 -0.015 0.000 1.003 54 N HN 0.327 nan 8.380 nan 0.000 0.424 55 A N 1.417 124.243 122.820 0.011 0.000 1.902 55 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 55 A C 2.452 180.049 177.584 0.023 0.000 1.181 55 A CA 0.819 52.872 52.037 0.027 0.000 0.623 55 A CB -0.663 18.368 19.000 0.053 0.000 0.818 55 A HN 0.324 nan 8.150 nan 0.000 0.443 56 L N -0.922 120.312 121.223 0.018 0.000 2.093 56 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 56 L C 2.873 179.747 176.870 0.006 0.000 1.085 56 L CA 1.501 56.343 54.840 0.003 0.000 0.755 56 L CB -0.504 41.546 42.059 -0.014 0.000 0.904 56 L HN 0.481 nan 8.230 nan 0.000 0.435 57 Q N -0.381 119.431 119.800 0.020 0.000 2.079 57 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 57 Q C 2.424 178.437 176.000 0.021 0.000 0.974 57 Q CA 1.385 57.210 55.803 0.036 0.000 0.840 57 Q CB -0.249 28.529 28.738 0.068 0.000 0.898 57 Q HN 0.540 nan 8.270 nan 0.000 0.430 58 A N 0.742 123.572 122.820 0.017 0.000 2.070 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 58 A C 2.157 179.744 177.584 0.005 0.000 1.159 58 A CA 1.369 53.414 52.037 0.013 0.000 0.656 58 A CB -0.680 18.329 19.000 0.014 0.000 0.800 58 A HN 0.675 nan 8.150 nan 0.000 0.453 59 C N -3.527 115.772 119.300 -0.001 0.000 2.855 59 C HA 0.594 5.054 4.460 -0.000 0.000 0.279 59 C C 1.695 176.669 174.990 -0.026 0.000 1.270 59 C CA 0.107 59.116 59.018 -0.014 0.000 1.702 59 C CB -0.649 27.079 27.740 -0.021 0.000 1.949 59 C HN 1.572 nan 8.230 nan 0.000 0.618 60 G N 1.330 110.119 108.800 -0.017 0.000 2.157 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 60 G C 0.446 175.328 174.900 -0.029 0.000 0.982 60 G CA 0.482 45.569 45.100 -0.021 0.000 0.650 60 G HN 0.575 nan 8.290 nan 0.000 0.527 61 L N -0.611 120.593 121.223 -0.033 0.000 2.375 61 L HA 0.360 4.700 4.340 -0.000 0.000 0.215 61 L C 0.881 177.735 176.870 -0.027 0.000 1.108 61 L CA 0.563 55.376 54.840 -0.045 0.000 0.830 61 L CB 0.318 42.341 42.059 -0.060 0.000 0.959 61 L HN 0.180 nan 8.230 nan 0.000 0.457 62 V N -0.426 119.488 119.914 0.001 0.000 2.925 62 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 62 V C -0.807 175.325 176.094 0.063 0.000 1.104 62 V CA -0.773 61.549 62.300 0.037 0.000 0.954 62 V CB 2.429 34.285 31.823 0.055 0.000 1.022 62 V HN 0.240 nan 8.190 nan 0.000 0.427 63 E N 1.475 121.719 120.200 0.072 0.000 2.312 63 E HA 0.752 5.102 4.350 -0.000 0.000 0.267 63 E C -0.892 175.730 176.600 0.037 0.000 0.894 63 E CA -0.751 55.681 56.400 0.054 0.000 0.773 63 E CB 2.193 31.896 29.700 0.005 0.000 1.241 63 E HN 0.613 nan 8.360 nan 0.000 0.432 64 S N 0.818 116.497 115.700 -0.034 0.000 2.617 64 S HA 0.688 5.158 4.470 -0.000 0.000 0.283 64 S C -0.220 174.249 174.600 -0.219 0.000 1.189 64 S CA -0.683 57.335 58.200 -0.304 0.000 1.036 64 S CB 1.293 64.296 63.200 -0.328 0.000 1.014 64 S HN 0.493 nan 8.310 nan 0.000 0.522 65 V N 1.266 121.015 119.914 -0.274 0.000 2.733 65 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 65 V C -0.350 175.645 176.094 -0.165 0.000 1.084 65 V CA -0.998 61.204 62.300 -0.163 0.000 0.905 65 V CB 1.737 33.488 31.823 -0.120 0.000 1.010 65 V HN 1.030 nan 8.190 nan 0.000 0.424 66 K N 2.845 123.178 120.400 -0.112 0.000 2.316 66 K HA 0.593 4.913 4.320 -0.000 0.000 0.289 66 K C -1.218 175.341 176.600 -0.070 0.000 1.070 66 K CA -0.246 55.987 56.287 -0.089 0.000 0.928 66 K CB 1.144 33.606 32.500 -0.064 0.000 1.039 66 K HN 0.578 nan 8.250 nan 0.000 0.480 67 V N 5.321 125.195 119.914 -0.066 0.000 2.325 67 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 67 V C 0.868 176.940 176.094 -0.036 0.000 1.016 67 V CA 0.046 62.317 62.300 -0.048 0.000 0.818 67 V CB 0.315 32.109 31.823 -0.049 0.000 1.019 67 V HN 1.199 nan 8.190 nan 0.000 0.434 68 G N 6.294 115.076 108.800 -0.030 0.000 2.596 68 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.304 68 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.304 68 G C 0.765 175.651 174.900 -0.023 0.000 1.189 68 G CA 0.947 46.033 45.100 -0.023 0.000 0.986 68 G HN 0.975 nan 8.290 nan 0.000 0.548 69 R N 1.744 122.233 120.500 -0.019 0.000 2.317 69 R HA 0.461 4.801 4.340 -0.000 0.000 0.208 69 R C 0.786 177.075 176.300 -0.018 0.000 0.914 69 R CA 1.138 57.229 56.100 -0.016 0.000 1.060 69 R CB -0.097 30.196 30.300 -0.010 0.000 1.015 69 R HN 0.847 nan 8.270 nan 0.000 0.498 70 E N 0.337 120.521 120.200 -0.026 0.000 2.393 70 E HA 0.381 4.731 4.350 -0.000 0.000 0.273 70 E C -0.935 175.631 176.600 -0.057 0.000 0.918 70 E CA -1.132 55.251 56.400 -0.028 0.000 0.773 70 E CB 1.387 31.078 29.700 -0.016 0.000 1.275 70 E HN -0.146 nan 8.360 nan 0.000 0.451 71 I N 1.843 122.370 120.570 -0.071 0.000 2.331 71 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 71 I C 0.192 176.175 176.117 -0.223 0.000 0.998 71 I CA -0.451 60.746 61.300 -0.172 0.000 1.267 71 I CB 0.799 38.687 38.000 -0.187 0.000 1.386 71 I HN 0.558 nan 8.210 nan 0.000 0.476 72 R N 5.020 125.344 120.500 -0.294 0.000 2.778 72 R HA 0.569 4.909 4.340 -0.000 0.000 0.277 72 R C -1.440 174.601 176.300 -0.433 0.000 0.977 72 R CA -0.801 55.159 56.100 -0.233 0.000 0.950 72 R CB 2.265 32.509 30.300 -0.094 0.000 1.165 72 R HN 0.340 nan 8.270 nan 0.000 0.474 73 Y N 0.545 120.836 120.300 -0.015 0.000 2.387 73 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 73 Y C 0.276 176.161 175.900 -0.026 0.000 1.067 73 Y CA -0.660 57.429 58.100 -0.018 0.000 1.114 73 Y CB 1.706 40.157 38.460 -0.015 0.000 1.208 73 Y HN 0.251 nan 8.280 nan 0.000 0.458 74 R N 1.816 122.376 120.500 0.100 0.000 2.532 74 R HA 0.781 5.121 4.340 -0.000 0.000 0.297 74 R C -1.339 174.975 176.300 0.023 0.000 0.984 74 R CA -0.792 55.327 56.100 0.032 0.000 0.884 74 R CB 1.136 31.433 30.300 -0.006 0.000 1.182 74 R HN 0.846 nan 8.270 nan 0.000 0.442 75 A N 5.478 128.295 122.820 -0.005 0.000 2.409 75 A HA 0.366 4.686 4.320 -0.000 0.000 0.262 75 A C -0.424 177.137 177.584 -0.037 0.000 1.113 75 A CA -0.337 51.680 52.037 -0.033 0.000 0.790 75 A CB 0.305 19.265 19.000 -0.068 0.000 1.046 75 A HN 0.702 nan 8.150 nan 0.000 0.496 76 L N 3.681 124.880 121.223 -0.040 0.000 2.277 76 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 76 L C 1.579 178.420 176.870 -0.047 0.000 1.028 76 L CA -0.450 54.368 54.840 -0.037 0.000 0.835 76 L CB 1.451 43.492 42.059 -0.029 0.000 1.215 76 L HN 0.970 nan 8.230 nan 0.000 0.425 77 G N 1.914 110.687 108.800 -0.045 0.000 2.448 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 77 G C 1.539 176.415 174.900 -0.041 0.000 1.127 77 G CA 0.962 46.035 45.100 -0.045 0.000 0.766 77 G HN 0.745 nan 8.290 nan 0.000 0.552 78 A N 0.696 123.495 122.820 -0.036 0.000 1.972 78 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 78 A C 2.154 179.714 177.584 -0.040 0.000 1.169 78 A CA 2.165 54.182 52.037 -0.033 0.000 0.635 78 A CB -0.285 18.697 19.000 -0.029 0.000 0.810 78 A HN 0.401 nan 8.150 nan 0.000 0.446 79 E N 0.060 120.231 120.200 -0.047 0.000 2.158 79 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 79 E C 1.804 178.361 176.600 -0.072 0.000 0.982 79 E CA 0.774 57.138 56.400 -0.059 0.000 0.823 79 E CB -0.329 29.333 29.700 -0.064 0.000 0.766 79 E HN 0.598 nan 8.360 nan 0.000 0.468 80 L N 0.524 121.706 121.223 -0.068 0.000 2.056 80 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 80 L C 1.934 178.781 176.870 -0.039 0.000 1.078 80 L CA 1.028 55.830 54.840 -0.062 0.000 0.749 80 L CB -0.519 41.506 42.059 -0.055 0.000 0.901 80 L HN 0.186 nan 8.230 nan 0.000 0.433 81 N N 0.366 119.046 118.700 -0.034 0.000 2.142 81 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 81 N C 1.746 177.241 175.510 -0.025 0.000 1.023 81 N CA 1.155 54.191 53.050 -0.024 0.000 0.852 81 N CB -0.172 38.301 38.487 -0.022 0.000 0.998 81 N HN 0.334 nan 8.380 nan 0.000 0.424 82 K N 0.646 121.025 120.400 -0.034 0.000 2.057 82 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 82 K C 1.658 178.237 176.600 -0.035 0.000 1.050 82 K CA 1.320 57.585 56.287 -0.036 0.000 0.935 82 K CB -0.038 32.437 32.500 -0.042 0.000 0.715 82 K HN 0.005 nan 8.250 nan 0.000 0.439 83 T N 0.768 115.297 114.554 -0.042 0.000 2.746 83 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 83 T C 1.867 176.580 174.700 0.022 0.000 1.039 83 T CA 1.267 63.350 62.100 -0.027 0.000 1.142 83 T CB -0.300 68.508 68.868 -0.101 0.000 0.866 83 T HN 0.424 nan 8.240 nan 0.000 0.444 84 A N 1.754 124.584 122.820 0.016 0.000 1.908 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 84 A C 2.387 179.974 177.584 0.005 0.000 1.181 84 A CA 1.453 53.508 52.037 0.030 0.000 0.627 84 A CB -0.497 18.517 19.000 0.023 0.000 0.818 84 A HN 0.382 nan 8.150 nan 0.000 0.445 85 R N -1.094 119.400 120.500 -0.011 0.000 2.081 85 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 85 R C 2.328 178.606 176.300 -0.037 0.000 1.131 85 R CA 1.783 57.869 56.100 -0.024 0.000 0.960 85 R CB -0.723 29.561 30.300 -0.026 0.000 0.856 85 R HN 0.551 nan 8.270 nan 0.000 0.436 86 T N 1.784 116.315 114.554 -0.038 0.000 2.684 86 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 86 T C 1.873 176.533 174.700 -0.067 0.000 1.036 86 T CA 1.202 63.268 62.100 -0.057 0.000 1.148 86 T CB -0.182 68.650 68.868 -0.060 0.000 0.863 86 T HN 0.144 nan 8.240 nan 0.000 0.436 87 L N 0.530 121.734 121.223 -0.031 0.000 2.046 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 87 L C 2.714 179.509 176.870 -0.125 0.000 1.077 87 L CA 1.427 56.227 54.840 -0.067 0.000 0.747 87 L CB -0.623 41.442 42.059 0.011 0.000 0.896 87 L HN 0.328 nan 8.230 nan 0.000 0.432 88 E N 0.051 120.204 120.200 -0.077 0.000 2.118 88 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 88 E C 2.340 178.875 176.600 -0.107 0.000 0.992 88 E CA 1.116 57.468 56.400 -0.079 0.000 0.804 88 E CB -0.035 29.639 29.700 -0.044 0.000 0.741 88 E HN 0.404 nan 8.360 nan 0.000 0.458 89 R N 0.112 120.548 120.500 -0.106 0.000 2.115 89 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 89 R C 2.287 178.486 176.300 -0.167 0.000 1.100 89 R CA 0.818 56.856 56.100 -0.104 0.000 0.980 89 R CB -0.076 30.180 30.300 -0.075 0.000 0.875 89 R HN 0.192 nan 8.270 nan 0.000 0.445 90 I N -0.416 119.999 120.570 -0.258 0.000 2.233 90 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 90 I C 2.493 178.137 176.117 -0.787 0.000 1.093 90 I CA 1.319 62.330 61.300 -0.483 0.000 1.380 90 I CB -0.585 37.108 38.000 -0.511 0.000 1.067 90 I HN 0.273 nan 8.210 nan 0.000 0.413 91 G N 0.574 109.007 108.800 -0.611 0.000 2.450 91 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 91 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 91 G C 1.832 176.623 174.900 -0.182 0.000 1.130 91 G CA 0.854 45.696 45.100 -0.429 0.000 0.760 91 G HN 0.484 nan 8.290 nan 0.000 0.557 92 A N 0.677 123.410 122.820 -0.144 0.000 1.930 92 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 92 A C 2.119 179.698 177.584 -0.009 0.000 1.175 92 A CA 2.004 54.011 52.037 -0.051 0.000 0.627 92 A CB -0.383 18.591 19.000 -0.043 0.000 0.815 92 A HN 0.496 nan 8.150 nan 0.000 0.443 93 E N -1.022 119.158 120.200 -0.033 0.000 2.028 93 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 93 E C 1.753 178.481 176.600 0.213 0.000 0.988 93 E CA 1.437 57.880 56.400 0.072 0.000 0.799 93 E CB -0.268 29.485 29.700 0.089 0.000 0.755 93 E HN 0.706 nan 8.360 nan 0.000 0.447 94 W N 1.639 122.950 121.300 0.017 0.000 2.325 94 W HA -0.156 4.503 4.660 -0.000 0.000 0.299 94 W C 1.837 178.361 176.519 0.008 0.000 1.215 94 W CA 0.950 58.302 57.345 0.011 0.000 1.244 94 W CB -1.120 28.345 29.460 0.009 0.000 1.140 94 W HN 0.246 nan 8.180 nan 0.000 0.523 95 D N -0.784 119.747 120.400 0.218 0.000 2.144 95 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 95 D C 2.176 178.531 176.300 0.092 0.000 0.978 95 D CA 1.242 55.318 54.000 0.126 0.000 0.833 95 D CB -0.467 40.379 40.800 0.077 0.000 0.961 95 D HN 0.133 nan 8.370 nan 0.000 0.470 96 R N 0.780 121.332 120.500 0.086 0.000 2.083 96 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 96 R C 2.195 178.535 176.300 0.066 0.000 1.137 96 R CA 1.174 57.312 56.100 0.064 0.000 0.951 96 R CB 0.094 30.430 30.300 0.059 0.000 0.851 96 R HN 0.089 nan 8.270 nan 0.000 0.434 97 R N 0.093 120.645 120.500 0.088 0.000 2.073 97 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 97 R C 2.384 178.713 176.300 0.048 0.000 1.134 97 R CA 1.344 57.484 56.100 0.067 0.000 0.952 97 R CB -0.514 29.832 30.300 0.077 0.000 0.850 97 R HN 0.185 nan 8.270 nan 0.000 0.433 98 L N 0.894 122.153 121.223 0.060 0.000 2.042 98 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 98 L C 2.253 179.142 176.870 0.032 0.000 1.076 98 L CA 2.046 56.910 54.840 0.040 0.000 0.749 98 L CB -0.666 41.425 42.059 0.053 0.000 0.893 98 L HN 0.155 nan 8.230 nan 0.000 0.432 99 A N -0.762 122.080 122.820 0.038 0.000 1.933 99 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 99 A C 2.442 180.039 177.584 0.023 0.000 1.175 99 A CA 1.802 53.856 52.037 0.029 0.000 0.628 99 A CB -1.114 17.904 19.000 0.030 0.000 0.814 99 A HN 0.577 nan 8.150 nan 0.000 0.444 100 A N 0.142 122.977 122.820 0.025 0.000 1.858 100 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 100 A C 2.098 179.690 177.584 0.014 0.000 1.190 100 A CA 1.552 53.601 52.037 0.019 0.000 0.617 100 A CB -0.692 18.321 19.000 0.022 0.000 0.827 100 A HN 0.486 nan 8.150 nan 0.000 0.443 101 I N -0.334 120.243 120.570 0.013 0.000 2.194 101 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 101 I C 2.506 178.626 176.117 0.005 0.000 1.093 101 I CA 1.574 62.878 61.300 0.006 0.000 1.355 101 I CB -0.262 37.739 38.000 0.001 0.000 1.046 101 I HN 0.235 nan 8.210 nan 0.000 0.413 102 K N 0.241 120.646 120.400 0.008 0.000 2.057 102 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 102 K C 2.152 178.756 176.600 0.007 0.000 1.049 102 K CA 1.520 57.812 56.287 0.008 0.000 0.931 102 K CB -0.317 32.189 32.500 0.010 0.000 0.714 102 K HN 0.249 nan 8.250 nan 0.000 0.440 103 Q N 1.020 120.825 119.800 0.009 0.000 2.135 103 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 103 Q C 1.759 177.763 176.000 0.006 0.000 0.981 103 Q CA 1.446 57.254 55.803 0.008 0.000 0.856 103 Q CB -0.000 28.744 28.738 0.010 0.000 0.902 103 Q HN 0.351 nan 8.270 nan 0.000 0.425 104 I N -1.040 119.533 120.570 0.005 0.000 2.731 104 I HA 0.058 4.228 4.170 -0.000 0.000 0.260 104 I C 1.991 178.109 176.117 0.002 0.000 1.138 104 I CA 0.637 61.939 61.300 0.004 0.000 1.461 104 I CB -0.233 37.769 38.000 0.004 0.000 1.128 104 I HN 0.213 nan 8.210 nan 0.000 0.438 105 A N 0.450 123.270 122.820 0.001 0.000 1.970 105 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 105 A C 1.952 179.536 177.584 0.000 0.000 1.170 105 A CA 1.381 53.418 52.037 -0.000 0.000 0.645 105 A CB -0.146 18.853 19.000 -0.002 0.000 0.816 105 A HN 0.412 nan 8.150 nan 0.000 0.447 106 E N -1.327 118.874 120.200 0.001 0.000 2.571 106 E HA 0.160 4.510 4.350 -0.000 0.000 0.222 106 E C 0.574 177.175 176.600 0.002 0.000 0.904 106 E CA -0.109 56.292 56.400 0.001 0.000 1.157 106 E CB 0.632 30.333 29.700 0.002 0.000 1.158 106 E HN 0.368 nan 8.360 nan 0.000 0.540 107 S N 0.000 115.702 115.700 0.003 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.202 58.200 0.004 0.000 1.107 107 S CB 0.000 63.203 63.200 0.004 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517