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 1waa_1_C DATA FIRST_RESID -3 DATA SEQUENCE GAMALIEVEK PLYGVEVFVG ETAHFEIELS EPDVHGQWKL KGQPLAASPD DATA SEQUENCE CEIIEDGKKH ILILHNCQLG MTGEVSFQAA NTKSAANLKV KEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.006 0.000 0.946 -3 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 -2 A N 0.215 123.031 122.820 -0.006 0.000 3.134 -2 A HA 0.015 4.335 4.320 -0.000 0.000 0.275 -2 A C 0.149 177.729 177.584 -0.007 0.000 1.378 -2 A CA 0.983 53.016 52.037 -0.007 0.000 0.741 -2 A CB -2.202 16.795 19.000 -0.005 0.000 1.042 -2 A HN 0.608 nan 8.150 nan 0.000 0.471 -1 M N 0.087 119.682 119.600 -0.009 0.000 2.436 -1 M HA 0.672 5.152 4.480 -0.000 0.000 0.331 -1 M C 0.607 176.900 176.300 -0.011 0.000 1.135 -1 M CA 0.015 55.309 55.300 -0.010 0.000 0.987 -1 M CB 1.494 34.087 32.600 -0.011 0.000 1.687 -1 M HN 1.303 nan 8.290 nan 0.000 0.445 0 A N 3.405 126.219 122.820 -0.010 0.000 2.425 0 A HA 0.538 4.858 4.320 -0.000 0.000 0.249 0 A C 0.074 177.650 177.584 -0.013 0.000 1.084 0 A CA -0.435 51.596 52.037 -0.010 0.000 0.781 0 A CB 0.133 19.128 19.000 -0.008 0.000 1.019 0 A HN 0.888 nan 8.150 nan 0.000 0.490 1 L N 2.240 123.455 121.223 -0.014 0.000 2.452 1 L HA 0.116 4.456 4.340 -0.000 0.000 0.267 1 L C 0.178 177.039 176.870 -0.016 0.000 1.188 1 L CA -0.618 54.211 54.840 -0.018 0.000 0.821 1 L CB 0.241 42.289 42.059 -0.019 0.000 1.102 1 L HN 0.487 nan 8.230 nan 0.000 0.470 2 I N 2.038 122.598 120.570 -0.018 0.000 2.588 2 I HA 0.117 4.287 4.170 -0.000 0.000 0.283 2 I C 0.393 176.503 176.117 -0.012 0.000 1.119 2 I CA 0.359 61.652 61.300 -0.011 0.000 1.419 2 I CB 0.276 38.269 38.000 -0.011 0.000 1.394 2 I HN 0.671 nan 8.210 nan 0.000 0.562 3 E N 3.915 124.111 120.200 -0.007 0.000 2.336 3 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 3 E C -1.195 175.400 176.600 -0.008 0.000 0.906 3 E CA -0.958 55.436 56.400 -0.010 0.000 0.781 3 E CB 2.808 32.502 29.700 -0.011 0.000 1.261 3 E HN 0.222 nan 8.360 nan 0.000 0.436 4 V N 2.894 122.799 119.914 -0.016 0.000 2.488 4 V HA 0.009 4.129 4.120 -0.000 0.000 0.277 4 V C 0.795 176.871 176.094 -0.029 0.000 1.046 4 V CA 0.207 62.491 62.300 -0.026 0.000 0.986 4 V CB 1.028 32.829 31.823 -0.036 0.000 0.989 4 V HN 0.677 nan 8.190 nan 0.000 0.475 5 E N 3.051 123.233 120.200 -0.030 0.000 2.162 5 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 5 E C 0.377 176.954 176.600 -0.038 0.000 0.953 5 E CA 0.582 56.967 56.400 -0.024 0.000 0.849 5 E CB 0.394 30.087 29.700 -0.011 0.000 0.810 5 E HN 0.515 nan 8.360 nan 0.000 0.470 6 K N 1.591 121.953 120.400 -0.063 0.000 2.572 6 K HA 0.259 4.579 4.320 -0.000 0.000 0.244 6 K C -2.609 173.878 176.600 -0.190 0.000 0.965 6 K CA -1.932 54.289 56.287 -0.109 0.000 0.943 6 K CB 2.446 34.901 32.500 -0.075 0.000 1.154 6 K HN -0.072 nan 8.250 nan 0.000 0.447 7 P HA -0.006 nan 4.420 nan 0.000 0.272 7 P C -0.342 176.748 177.300 -0.350 0.000 1.240 7 P CA -0.718 62.256 63.100 -0.210 0.000 0.791 7 P CB 0.621 32.233 31.700 -0.145 0.000 0.978 8 L N 1.692 122.811 121.223 -0.174 0.000 2.559 8 L HA -0.012 4.328 4.340 -0.000 0.000 0.282 8 L C 0.241 177.059 176.870 -0.088 0.000 1.232 8 L CA 0.438 55.248 54.840 -0.050 0.000 0.885 8 L CB -1.389 40.750 42.059 0.132 0.000 1.131 8 L HN 0.275 nan 8.230 nan 0.000 0.498 9 Y N 1.157 121.564 120.300 0.179 0.000 2.387 9 Y HA 0.613 5.163 4.550 -0.000 0.000 0.330 9 Y C 1.059 177.062 175.900 0.171 0.000 1.133 9 Y CA -1.093 57.080 58.100 0.123 0.000 1.152 9 Y CB 0.556 39.045 38.460 0.047 0.000 1.215 9 Y HN 0.717 nan 8.280 nan 0.000 0.466 10 G N 0.630 109.610 108.800 0.300 0.000 2.554 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.238 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.238 10 G C -1.034 173.904 174.900 0.063 0.000 1.259 10 G CA -0.289 44.949 45.100 0.229 0.000 0.843 10 G HN 0.477 nan 8.290 nan 0.000 0.582 11 V N 1.584 121.486 119.914 -0.020 0.000 2.709 11 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 11 V C -0.403 175.629 176.094 -0.104 0.000 1.062 11 V CA -0.777 61.403 62.300 -0.201 0.000 0.901 11 V CB 1.980 33.460 31.823 -0.572 0.000 1.003 11 V HN 0.886 nan 8.190 nan 0.000 0.425 12 E N 2.622 122.738 120.200 -0.140 0.000 2.195 12 E HA 0.787 5.137 4.350 -0.000 0.000 0.271 12 E C -1.344 175.111 176.600 -0.242 0.000 0.923 12 E CA -0.719 55.576 56.400 -0.174 0.000 0.790 12 E CB 3.043 32.622 29.700 -0.200 0.000 1.155 12 E HN 0.365 nan 8.360 nan 0.000 0.402 13 V N 3.500 123.251 119.914 -0.271 0.000 2.932 13 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 13 V C -1.645 174.281 176.094 -0.280 0.000 1.147 13 V CA -0.670 61.486 62.300 -0.239 0.000 0.951 13 V CB 1.401 33.157 31.823 -0.111 0.000 1.031 13 V HN 0.611 nan 8.190 nan 0.000 0.426 14 F N 3.618 123.566 119.950 -0.003 0.000 2.370 14 F HA 0.520 5.047 4.527 -0.000 0.000 0.324 14 F C 0.623 176.425 175.800 0.004 0.000 1.116 14 F CA -0.533 57.469 58.000 0.002 0.000 1.123 14 F CB 1.336 40.338 39.000 0.002 0.000 1.238 14 F HN 0.265 nan 8.300 nan 0.000 0.536 15 V N 2.120 122.169 119.914 0.225 0.000 2.617 15 V HA 0.222 4.342 4.120 -0.000 0.000 0.304 15 V C 0.921 177.077 176.094 0.103 0.000 1.040 15 V CA 1.441 63.813 62.300 0.121 0.000 1.149 15 V CB 0.099 31.979 31.823 0.096 0.000 0.914 15 V HN 1.063 nan 8.190 nan 0.000 0.487 16 G N 3.414 112.258 108.800 0.074 0.000 2.217 16 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 16 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 16 G C 0.191 175.133 174.900 0.069 0.000 0.990 16 G CA 0.073 45.210 45.100 0.061 0.000 0.627 16 G HN 0.600 nan 8.290 nan 0.000 0.522 17 E N 0.526 120.776 120.200 0.084 0.000 2.322 17 E HA 0.557 4.907 4.350 -0.000 0.000 0.257 17 E C 0.507 177.130 176.600 0.037 0.000 1.155 17 E CA 0.423 56.871 56.400 0.079 0.000 0.936 17 E CB 1.055 30.821 29.700 0.110 0.000 1.130 17 E HN 0.390 nan 8.360 nan 0.000 0.465 18 T N -1.952 112.607 114.554 0.008 0.000 2.895 18 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 18 T C -0.711 173.803 174.700 -0.310 0.000 1.014 18 T CA -0.673 61.337 62.100 -0.151 0.000 1.037 18 T CB 1.184 69.956 68.868 -0.161 0.000 1.006 18 T HN 0.409 nan 8.240 nan 0.000 0.468 19 A N 3.143 125.722 122.820 -0.402 0.000 2.337 19 A HA 0.725 5.045 4.320 -0.000 0.000 0.329 19 A C -1.074 176.168 177.584 -0.570 0.000 1.146 19 A CA -0.734 51.073 52.037 -0.383 0.000 0.800 19 A CB 0.505 19.395 19.000 -0.185 0.000 1.220 19 A HN 1.032 nan 8.150 nan 0.000 0.472 20 H N 0.390 119.288 119.070 -0.288 0.000 2.658 20 H HA 0.550 5.106 4.556 -0.000 0.000 0.337 20 H C -1.439 173.708 175.328 -0.301 0.000 1.009 20 H CA -0.154 55.768 56.048 -0.210 0.000 1.231 20 H CB 1.191 30.866 29.762 -0.144 0.000 1.508 20 H HN 0.539 nan 8.280 nan 0.000 0.517 21 F N 1.662 121.620 119.950 0.014 0.000 2.458 21 F HA 0.425 4.952 4.527 -0.000 0.000 0.330 21 F C 0.147 176.040 175.800 0.154 0.000 1.082 21 F CA -0.719 57.340 58.000 0.098 0.000 0.995 21 F CB 1.778 40.828 39.000 0.083 0.000 1.170 21 F HN 0.577 nan 8.300 nan 0.000 0.478 22 E N 2.325 122.780 120.200 0.424 0.000 2.343 22 E HA 0.690 5.040 4.350 -0.000 0.000 0.278 22 E C -1.751 174.968 176.600 0.199 0.000 0.910 22 E CA -0.949 55.641 56.400 0.315 0.000 0.757 22 E CB 2.968 32.800 29.700 0.219 0.000 1.218 22 E HN 0.634 nan 8.360 nan 0.000 0.435 23 I N 0.829 121.451 120.570 0.087 0.000 2.722 23 I HA 0.430 4.599 4.170 -0.000 0.000 0.295 23 I C -1.616 174.450 176.117 -0.084 0.000 1.161 23 I CA -0.678 60.564 61.300 -0.097 0.000 1.032 23 I CB 2.091 39.916 38.000 -0.293 0.000 1.244 23 I HN 0.824 nan 8.210 nan 0.000 0.421 24 E N 6.215 126.370 120.200 -0.074 0.000 2.187 24 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 24 E C -1.690 174.893 176.600 -0.027 0.000 0.896 24 E CA -0.683 55.701 56.400 -0.026 0.000 0.766 24 E CB 1.605 31.301 29.700 -0.007 0.000 1.142 24 E HN 0.438 nan 8.360 nan 0.000 0.408 25 L N 2.242 123.473 121.223 0.013 0.000 2.376 25 L HA 0.270 4.610 4.340 -0.000 0.000 0.267 25 L C 1.447 178.329 176.870 0.021 0.000 1.035 25 L CA 0.108 54.961 54.840 0.023 0.000 0.800 25 L CB 1.383 43.485 42.059 0.071 0.000 1.290 25 L HN 0.761 nan 8.230 nan 0.000 0.462 26 S N -1.514 114.196 115.700 0.016 0.000 2.522 26 S HA 0.159 4.629 4.470 -0.000 0.000 0.227 26 S C 0.294 174.903 174.600 0.015 0.000 0.986 26 S CA 0.213 58.419 58.200 0.010 0.000 0.929 26 S CB -0.109 63.093 63.200 0.003 0.000 0.769 26 S HN 0.587 nan 8.310 nan 0.000 0.529 27 E N 1.449 121.664 120.200 0.025 0.000 2.331 27 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 27 E C -3.146 173.478 176.600 0.041 0.000 0.895 27 E CA -2.282 54.132 56.400 0.023 0.000 0.753 27 E CB 2.140 31.848 29.700 0.013 0.000 1.216 27 E HN 0.114 nan 8.360 nan 0.000 0.434 28 P HA 0.202 nan 4.420 nan 0.000 0.276 28 P C -0.395 176.925 177.300 0.034 0.000 1.252 28 P CA -0.081 63.038 63.100 0.032 0.000 0.802 28 P CB 0.482 32.191 31.700 0.015 0.000 1.035 29 D N -2.325 118.102 120.400 0.045 0.000 2.981 29 D HA -0.110 4.530 4.640 -0.000 0.000 0.223 29 D C -0.396 175.895 176.300 -0.014 0.000 1.151 29 D CA 0.650 54.674 54.000 0.041 0.000 0.827 29 D CB -1.893 38.913 40.800 0.010 0.000 1.101 29 D HN 0.062 nan 8.370 nan 0.000 0.426 30 V N 0.621 120.588 119.914 0.089 0.000 2.546 30 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 30 V C 0.799 177.015 176.094 0.203 0.000 1.050 30 V CA -0.251 62.071 62.300 0.038 0.000 0.981 30 V CB 1.261 33.149 31.823 0.109 0.000 0.990 30 V HN 0.143 nan 8.190 nan 0.000 0.474 31 H N 2.307 121.453 119.070 0.128 0.000 2.502 31 H HA 0.657 5.213 4.556 -0.000 0.000 0.327 31 H C 0.496 175.814 175.328 -0.017 0.000 1.099 31 H CA -0.000 56.119 56.048 0.118 0.000 1.323 31 H CB 1.606 31.406 29.762 0.064 0.000 1.450 31 H HN 0.865 nan 8.280 nan 0.000 0.502 32 G N 0.946 109.784 108.800 0.062 0.000 2.921 32 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 32 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 32 G C -1.615 173.051 174.900 -0.390 0.000 1.370 32 G CA -0.697 44.142 45.100 -0.436 0.000 0.847 32 G HN 0.573 nan 8.290 nan 0.000 0.532 33 Q N -0.857 118.484 119.800 -0.766 0.000 2.284 33 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 33 Q C -2.025 173.704 176.000 -0.451 0.000 1.026 33 Q CA -0.745 54.837 55.803 -0.369 0.000 0.831 33 Q CB 2.260 30.854 28.738 -0.240 0.000 1.322 33 Q HN 0.545 nan 8.270 nan 0.000 0.419 34 W N 2.814 124.077 121.300 -0.061 0.000 2.438 34 W HA 0.559 5.219 4.660 -0.000 0.000 0.324 34 W C -0.115 176.377 176.519 -0.045 0.000 1.119 34 W CA -0.341 57.013 57.345 0.014 0.000 1.221 34 W CB 1.435 30.951 29.460 0.093 0.000 1.253 34 W HN 0.366 nan 8.180 nan 0.000 0.555 35 K N 2.335 122.848 120.400 0.188 0.000 2.477 35 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 35 K C -1.604 175.028 176.600 0.054 0.000 0.952 35 K CA -1.118 55.215 56.287 0.076 0.000 0.826 35 K CB 2.534 35.037 32.500 0.005 0.000 1.331 35 K HN 0.343 nan 8.250 nan 0.000 0.437 36 L N 2.848 124.083 121.223 0.019 0.000 2.376 36 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 36 L C -0.794 176.072 176.870 -0.006 0.000 0.987 36 L CA -0.428 54.406 54.840 -0.009 0.000 0.828 36 L CB 1.163 43.215 42.059 -0.012 0.000 1.249 36 L HN 0.691 nan 8.230 nan 0.000 0.409 37 K N 3.602 123.995 120.400 -0.010 0.000 3.071 37 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 37 K C 0.857 177.453 176.600 -0.007 0.000 0.977 37 K CA 0.694 56.978 56.287 -0.006 0.000 0.721 37 K CB -1.646 30.853 32.500 -0.001 0.000 1.293 37 K HN 1.145 nan 8.250 nan 0.000 0.475 38 G N -0.687 108.106 108.800 -0.011 0.000 2.189 38 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 38 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 38 G C -0.141 174.752 174.900 -0.012 0.000 0.975 38 G CA 0.700 45.791 45.100 -0.016 0.000 0.644 38 G HN 0.361 nan 8.290 nan 0.000 0.537 39 Q N 0.886 120.683 119.800 -0.005 0.000 2.290 39 Q HA 0.523 4.863 4.340 -0.000 0.000 0.259 39 Q C -2.182 173.824 176.000 0.009 0.000 0.941 39 Q CA -2.068 53.735 55.803 -0.000 0.000 0.912 39 Q CB 1.801 30.540 28.738 0.002 0.000 1.244 39 Q HN 0.199 nan 8.270 nan 0.000 0.441 40 P HA -0.056 nan 4.420 nan 0.000 0.264 40 P C -0.599 176.723 177.300 0.036 0.000 1.193 40 P CA 0.274 63.387 63.100 0.022 0.000 0.763 40 P CB 0.489 32.194 31.700 0.009 0.000 0.810 41 L N 2.151 123.413 121.223 0.066 0.000 2.367 41 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 41 L C 0.979 177.878 176.870 0.048 0.000 1.129 41 L CA -0.470 54.403 54.840 0.055 0.000 0.839 41 L CB 0.459 42.559 42.059 0.069 0.000 1.133 41 L HN 0.381 nan 8.230 nan 0.000 0.453 42 A N 3.417 126.255 122.820 0.029 0.000 2.260 42 A HA 0.644 4.964 4.320 -0.000 0.000 0.308 42 A C 0.314 177.911 177.584 0.022 0.000 1.254 42 A CA -0.513 51.539 52.037 0.026 0.000 0.874 42 A CB 0.844 19.855 19.000 0.018 0.000 1.153 42 A HN 0.808 nan 8.150 nan 0.000 0.527 43 A N 2.851 125.688 122.820 0.027 0.000 2.520 43 A HA 0.547 4.867 4.320 -0.000 0.000 0.245 43 A C 0.797 178.393 177.584 0.019 0.000 1.072 43 A CA 0.680 52.730 52.037 0.021 0.000 0.761 43 A CB -0.323 18.695 19.000 0.030 0.000 1.004 43 A HN 2.167 nan 8.150 nan 0.000 0.499 44 S N 1.581 117.292 115.700 0.019 0.000 2.688 44 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 44 S C -2.549 172.073 174.600 0.035 0.000 1.175 44 S CA -0.809 57.404 58.200 0.023 0.000 0.818 44 S CB 1.061 64.273 63.200 0.020 0.000 1.157 44 S HN 0.239 nan 8.310 nan 0.000 0.482 45 P HA 0.001 nan 4.420 nan 0.000 0.217 45 P C 0.185 177.548 177.300 0.105 0.000 1.148 45 P CA 1.380 64.508 63.100 0.047 0.000 0.828 45 P CB -0.143 31.568 31.700 0.018 0.000 0.783 46 D N -2.327 118.129 120.400 0.094 0.000 2.349 46 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 46 D C -0.104 176.236 176.300 0.066 0.000 1.063 46 D CA 0.248 54.334 54.000 0.145 0.000 0.847 46 D CB -0.234 40.620 40.800 0.090 0.000 0.933 46 D HN 0.093 nan 8.370 nan 0.000 0.513 47 C N 1.685 121.004 119.300 0.032 0.000 2.789 47 C HA 0.356 4.816 4.460 -0.000 0.000 0.324 47 C C -0.927 174.042 174.990 -0.035 0.000 1.042 47 C CA -0.574 58.424 59.018 -0.034 0.000 1.396 47 C CB -0.476 27.249 27.740 -0.024 0.000 1.870 47 C HN 0.039 nan 8.230 nan 0.000 0.470 48 E N 4.621 124.775 120.200 -0.076 0.000 2.171 48 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 48 E C -0.963 175.571 176.600 -0.110 0.000 0.916 48 E CA -0.431 55.938 56.400 -0.050 0.000 0.774 48 E CB 2.135 31.830 29.700 -0.007 0.000 1.128 48 E HN 0.629 nan 8.360 nan 0.000 0.403 49 I N 4.236 124.776 120.570 -0.051 0.000 2.362 49 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 49 I C -0.687 175.469 176.117 0.065 0.000 0.994 49 I CA -0.683 60.602 61.300 -0.025 0.000 1.158 49 I CB 0.854 38.908 38.000 0.090 0.000 1.315 49 I HN 0.313 nan 8.210 nan 0.000 0.451 50 I N 5.709 126.331 120.570 0.088 0.000 2.545 50 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 50 I C -0.471 175.704 176.117 0.098 0.000 1.040 50 I CA -0.887 60.462 61.300 0.082 0.000 1.068 50 I CB 1.818 39.842 38.000 0.040 0.000 1.251 50 I HN 0.505 nan 8.210 nan 0.000 0.424 51 E N 3.273 123.484 120.200 0.019 0.000 2.266 51 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 51 E C -1.297 175.247 176.600 -0.093 0.000 0.879 51 E CA -0.636 55.682 56.400 -0.138 0.000 0.762 51 E CB 2.349 31.974 29.700 -0.124 0.000 1.199 51 E HN 0.390 nan 8.360 nan 0.000 0.422 52 D N 1.969 122.288 120.400 -0.134 0.000 2.354 52 D HA 0.372 5.012 4.640 -0.000 0.000 0.230 52 D C 0.562 176.824 176.300 -0.064 0.000 1.361 52 D CA 0.599 54.561 54.000 -0.063 0.000 0.992 52 D CB 0.588 41.370 40.800 -0.031 0.000 1.409 52 D HN 0.522 nan 8.370 nan 0.000 0.573 53 G N 4.690 113.465 108.800 -0.042 0.000 2.622 53 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.307 53 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.307 53 G C 0.906 175.791 174.900 -0.026 0.000 1.226 53 G CA 0.638 45.725 45.100 -0.021 0.000 0.997 53 G HN 0.550 nan 8.290 nan 0.000 0.551 54 K N 0.877 121.274 120.400 -0.004 0.000 2.459 54 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 54 K C 0.587 177.205 176.600 0.031 0.000 1.030 54 K CA 0.357 56.660 56.287 0.026 0.000 1.026 54 K CB 0.059 32.573 32.500 0.024 0.000 0.809 54 K HN 0.140 nan 8.250 nan 0.000 0.504 55 K N 1.134 121.518 120.400 -0.028 0.000 2.172 55 K HA 0.232 4.552 4.320 -0.000 0.000 0.276 55 K C -0.811 175.711 176.600 -0.131 0.000 1.013 55 K CA -0.322 55.951 56.287 -0.023 0.000 0.913 55 K CB 1.263 33.757 32.500 -0.010 0.000 1.055 55 K HN 0.027 nan 8.250 nan 0.000 0.461 56 H N 1.089 120.137 119.070 -0.037 0.000 2.589 56 H HA 0.517 5.073 4.556 -0.000 0.000 0.351 56 H C -0.562 174.918 175.328 0.253 0.000 1.074 56 H CA -0.424 55.654 56.048 0.050 0.000 1.203 56 H CB 1.291 30.857 29.762 -0.327 0.000 1.558 56 H HN 0.358 nan 8.280 nan 0.000 0.522 57 I N 2.951 123.740 120.570 0.364 0.000 2.647 57 I HA 0.252 4.422 4.170 -0.000 0.000 0.295 57 I C -1.330 174.696 176.117 -0.152 0.000 1.078 57 I CA -0.962 60.443 61.300 0.174 0.000 1.048 57 I CB 2.374 40.427 38.000 0.088 0.000 1.239 57 I HN 0.268 nan 8.210 nan 0.000 0.421 58 L N 7.199 128.126 121.223 -0.494 0.000 2.356 58 L HA 0.652 4.992 4.340 -0.000 0.000 0.277 58 L C -1.281 175.409 176.870 -0.300 0.000 0.996 58 L CA -0.093 54.297 54.840 -0.750 0.000 0.822 58 L CB 1.413 42.579 42.059 -1.487 0.000 1.256 58 L HN 0.391 nan 8.230 nan 0.000 0.413 59 I N 6.248 126.655 120.570 -0.271 0.000 2.389 59 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 59 I C -0.941 174.954 176.117 -0.370 0.000 0.999 59 I CA -0.545 60.567 61.300 -0.313 0.000 1.129 59 I CB 1.649 39.486 38.000 -0.272 0.000 1.288 59 I HN 0.443 nan 8.210 nan 0.000 0.444 60 L N 6.259 127.252 121.223 -0.383 0.000 2.316 60 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 60 L C -0.226 176.458 176.870 -0.309 0.000 1.006 60 L CA -0.661 54.024 54.840 -0.259 0.000 0.836 60 L CB 0.784 42.783 42.059 -0.100 0.000 1.221 60 L HN 0.537 nan 8.230 nan 0.000 0.418 61 H N 2.626 121.648 119.070 -0.081 0.000 2.505 61 H HA 0.116 4.672 4.556 -0.000 0.000 0.355 61 H C 0.491 175.797 175.328 -0.036 0.000 1.179 61 H CA -0.292 55.718 56.048 -0.064 0.000 1.343 61 H CB 1.239 30.976 29.762 -0.041 0.000 1.501 61 H HN 0.556 nan 8.280 nan 0.000 0.569 62 N N 0.493 119.271 118.700 0.130 0.000 2.714 62 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 62 N C -1.016 174.523 175.510 0.048 0.000 1.024 62 N CA 0.120 53.214 53.050 0.072 0.000 0.726 62 N CB -1.561 36.963 38.487 0.061 0.000 0.908 62 N HN 0.448 nan 8.380 nan 0.000 0.542 63 C N 0.970 120.291 119.300 0.035 0.000 2.657 63 C HA 0.163 4.623 4.460 -0.000 0.000 0.420 63 C C 0.711 175.722 174.990 0.035 0.000 1.323 63 C CA -0.253 58.781 59.018 0.025 0.000 1.894 63 C CB 0.424 28.171 27.740 0.012 0.000 2.681 63 C HN 0.396 nan 8.230 nan 0.000 0.613 64 Q N 1.457 121.276 119.800 0.031 0.000 2.399 64 Q HA 0.342 4.682 4.340 -0.000 0.000 0.276 64 Q C 0.594 176.612 176.000 0.031 0.000 1.098 64 Q CA -0.837 54.986 55.803 0.033 0.000 0.827 64 Q CB 1.255 30.009 28.738 0.027 0.000 1.386 64 Q HN 0.504 nan 8.270 nan 0.000 0.443 65 L N 1.396 122.639 121.223 0.033 0.000 2.043 65 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 65 L C 1.956 178.841 176.870 0.025 0.000 1.075 65 L CA 2.538 57.396 54.840 0.030 0.000 0.752 65 L CB -1.025 41.053 42.059 0.031 0.000 0.891 65 L HN 0.950 nan 8.230 nan 0.000 0.432 66 G N -1.855 106.958 108.800 0.023 0.000 2.509 66 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 66 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 66 G C 1.518 176.430 174.900 0.019 0.000 1.124 66 G CA 0.551 45.662 45.100 0.019 0.000 0.776 66 G HN 0.368 nan 8.290 nan 0.000 0.547 67 M N 0.916 120.529 119.600 0.022 0.000 2.562 67 M HA 0.040 4.520 4.480 -0.000 0.000 0.257 67 M C 0.738 177.056 176.300 0.030 0.000 1.099 67 M CA 0.261 55.575 55.300 0.024 0.000 1.099 67 M CB -0.121 32.495 32.600 0.026 0.000 1.427 67 M HN -0.106 nan 8.290 nan 0.000 0.489 68 T N 1.638 116.210 114.554 0.030 0.000 2.905 68 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 68 T C 0.540 175.258 174.700 0.030 0.000 1.024 68 T CA 0.754 62.874 62.100 0.034 0.000 1.151 68 T CB 0.360 69.244 68.868 0.026 0.000 0.987 68 T HN 0.667 nan 8.240 nan 0.000 0.535 69 G N 2.224 111.047 108.800 0.038 0.000 2.350 69 G HA2 0.190 4.150 3.960 -0.000 0.000 0.282 69 G HA3 0.190 4.150 3.960 -0.000 0.000 0.282 69 G C -1.366 173.550 174.900 0.027 0.000 1.314 69 G CA -0.996 44.120 45.100 0.028 0.000 0.915 69 G HN 0.735 nan 8.290 nan 0.000 0.499 70 E N -0.596 119.610 120.200 0.010 0.000 2.316 70 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 70 E C -0.369 176.204 176.600 -0.046 0.000 1.029 70 E CA -0.447 55.951 56.400 -0.003 0.000 0.871 70 E CB 1.200 30.899 29.700 -0.002 0.000 1.022 70 E HN 0.390 nan 8.360 nan 0.000 0.418 71 V N 4.361 124.210 119.914 -0.108 0.000 2.435 71 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 71 V C -0.221 175.821 176.094 -0.086 0.000 1.030 71 V CA -0.339 61.838 62.300 -0.204 0.000 0.881 71 V CB 1.464 32.846 31.823 -0.736 0.000 0.983 71 V HN 0.811 nan 8.190 nan 0.000 0.445 72 S N 4.531 120.229 115.700 -0.003 0.000 2.595 72 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 72 S C -1.195 173.382 174.600 -0.038 0.000 1.117 72 S CA -0.677 57.514 58.200 -0.015 0.000 0.873 72 S CB 2.273 65.444 63.200 -0.048 0.000 1.108 72 S HN 0.560 nan 8.310 nan 0.000 0.477 73 F N 0.932 120.659 119.950 -0.371 0.000 2.556 73 F HA 0.672 5.199 4.527 -0.000 0.000 0.314 73 F C -0.660 174.879 175.800 -0.436 0.000 1.106 73 F CA -0.281 57.318 58.000 -0.668 0.000 0.911 73 F CB 1.977 40.297 39.000 -1.134 0.000 1.190 73 F HN 0.859 nan 8.300 nan 0.000 0.448 74 Q N 4.243 123.378 119.800 -1.107 0.000 2.331 74 Q HA 0.782 5.122 4.340 -0.000 0.000 0.272 74 Q C -1.968 173.456 176.000 -0.961 0.000 1.062 74 Q CA -1.030 54.330 55.803 -0.739 0.000 0.806 74 Q CB 2.263 30.760 28.738 -0.401 0.000 1.312 74 Q HN 0.856 nan 8.270 nan 0.000 0.431 75 A N 2.682 125.169 122.820 -0.555 0.000 2.466 75 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 75 A C 0.457 177.930 177.584 -0.186 0.000 1.234 75 A CA 0.355 52.183 52.037 -0.349 0.000 0.752 75 A CB 0.494 19.397 19.000 -0.162 0.000 1.153 75 A HN 1.300 nan 8.150 nan 0.000 0.458 76 A N 2.594 125.314 122.820 -0.168 0.000 5.101 76 A HA -0.409 3.911 4.320 -0.000 0.000 0.360 76 A C 2.115 179.637 177.584 -0.103 0.000 1.612 76 A CA 2.642 54.613 52.037 -0.110 0.000 0.689 76 A CB -1.672 17.284 19.000 -0.075 0.000 1.522 76 A HN 1.524 nan 8.150 nan 0.000 0.416 77 N N 0.637 119.290 118.700 -0.078 0.000 2.058 77 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 77 N C 0.736 176.205 175.510 -0.068 0.000 1.037 77 N CA 2.064 55.076 53.050 -0.062 0.000 0.848 77 N CB -0.882 37.578 38.487 -0.045 0.000 1.021 77 N HN 0.854 nan 8.380 nan 0.000 0.422 78 T N 0.360 114.874 114.554 -0.067 0.000 2.901 78 T HA 0.317 4.667 4.350 -0.000 0.000 0.301 78 T C 0.200 174.851 174.700 -0.082 0.000 1.012 78 T CA -0.149 61.919 62.100 -0.053 0.000 1.135 78 T CB 1.298 70.155 68.868 -0.018 0.000 0.936 78 T HN 0.280 nan 8.240 nan 0.000 0.539 79 K N 1.162 121.526 120.400 -0.060 0.000 2.523 79 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 79 K C -1.308 175.268 176.600 -0.039 0.000 0.932 79 K CA -0.564 55.678 56.287 -0.074 0.000 0.812 79 K CB 2.336 34.782 32.500 -0.090 0.000 1.326 79 K HN 0.557 nan 8.250 nan 0.000 0.433 80 S N 1.739 117.420 115.700 -0.032 0.000 2.541 80 S HA 0.905 5.375 4.470 -0.000 0.000 0.271 80 S C -1.890 172.698 174.600 -0.021 0.000 1.133 80 S CA -0.170 58.014 58.200 -0.026 0.000 0.876 80 S CB 1.269 64.449 63.200 -0.033 0.000 1.105 80 S HN 0.931 nan 8.310 nan 0.000 0.470 81 A N 1.871 124.687 122.820 -0.006 0.000 2.515 81 A HA 1.019 5.339 4.320 -0.000 0.000 0.298 81 A C -0.623 176.987 177.584 0.043 0.000 1.059 81 A CA -0.183 51.858 52.037 0.007 0.000 0.698 81 A CB 1.459 20.456 19.000 -0.005 0.000 1.289 81 A HN 1.670 nan 8.150 nan 0.000 0.404 82 A N 0.945 123.806 122.820 0.069 0.000 2.602 82 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 82 A C -0.928 176.746 177.584 0.149 0.000 1.114 82 A CA -0.650 51.473 52.037 0.143 0.000 0.683 82 A CB 1.001 20.160 19.000 0.266 0.000 1.281 82 A HN 0.895 nan 8.150 nan 0.000 0.416 83 N N 0.772 119.582 118.700 0.184 0.000 2.479 83 N HA 0.416 5.156 4.740 -0.000 0.000 0.285 83 N C -1.246 174.424 175.510 0.268 0.000 1.075 83 N CA -0.316 52.830 53.050 0.160 0.000 0.967 83 N CB 0.813 39.363 38.487 0.106 0.000 1.137 83 N HN 0.617 nan 8.380 nan 0.000 0.472 84 L N 3.475 124.838 121.223 0.233 0.000 2.272 84 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 84 L C -0.483 176.459 176.870 0.120 0.000 1.032 84 L CA -0.505 54.505 54.840 0.283 0.000 0.810 84 L CB 0.953 43.181 42.059 0.282 0.000 1.205 84 L HN 0.572 nan 8.230 nan 0.000 0.422 85 K N 5.091 125.529 120.400 0.064 0.000 2.483 85 K HA 0.470 4.790 4.320 -0.000 0.000 0.256 85 K C -1.666 174.912 176.600 -0.036 0.000 0.961 85 K CA -0.559 55.732 56.287 0.007 0.000 0.873 85 K CB 1.678 34.169 32.500 -0.015 0.000 1.107 85 K HN 0.422 nan 8.250 nan 0.000 0.432 86 V N 4.889 124.793 119.914 -0.017 0.000 2.427 86 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 86 V C -0.486 175.598 176.094 -0.017 0.000 1.034 86 V CA -0.630 61.655 62.300 -0.025 0.000 0.893 86 V CB 1.244 33.074 31.823 0.012 0.000 0.982 86 V HN 0.784 nan 8.190 nan 0.000 0.452 87 K N 3.087 123.471 120.400 -0.026 0.000 2.444 87 K HA 0.695 5.015 4.320 -0.000 0.000 0.252 87 K C -1.106 175.630 176.600 0.228 0.000 0.993 87 K CA -0.976 55.344 56.287 0.055 0.000 0.847 87 K CB 2.390 34.886 32.500 -0.006 0.000 1.340 87 K HN 0.532 nan 8.250 nan 0.000 0.446 88 E N 1.175 121.508 120.200 0.221 0.000 2.197 88 E HA 0.208 4.558 4.350 -0.000 0.000 0.281 88 E C -0.810 175.922 176.600 0.219 0.000 0.995 88 E CA -0.696 55.828 56.400 0.207 0.000 0.808 88 E CB 1.497 31.256 29.700 0.099 0.000 1.093 88 E HN 0.265 nan 8.360 nan 0.000 0.394 89 L N 0.000 121.244 121.223 0.034 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.679 54.840 -0.269 0.000 0.813 89 L CB 0.000 41.622 42.059 -0.728 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502