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 1b4f_1_G DATA FIRST_RESID 6 DATA SEQUENCE PDYTSFNTVD EWLEAIKMGQ YKESFANAGF TSFDVVSQMM MEDILRVGVT DATA SEQUENCE LAGHQKKILN SIQVMRAQMN QI 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 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 177.016 177.300 -0.473 0.000 0.000 6 P CA 0.000 62.884 63.100 -0.360 0.000 0.000 6 P CB 0.000 31.445 31.700 -0.424 0.000 0.000 7 D N 0.775 120.841 120.400 -0.557 0.000 2.505 7 D HA 0.295 4.935 4.640 0.000 0.000 0.250 7 D C -0.777 175.239 176.300 -0.473 0.000 1.164 7 D CA -0.381 53.389 54.000 -0.383 0.000 0.870 7 D CB 0.803 41.504 40.800 -0.165 0.000 1.160 7 D HN 0.297 nan 8.370 nan 0.000 0.549 8 Y N 1.187 121.485 120.300 -0.004 0.000 2.485 8 Y HA 0.181 4.731 4.550 0.000 0.000 0.260 8 Y C 1.016 176.898 175.900 -0.031 0.000 1.173 8 Y CA -0.327 57.759 58.100 -0.023 0.000 1.252 8 Y CB 0.080 38.528 38.460 -0.021 0.000 1.123 8 Y HN 0.204 nan 8.280 nan 0.000 0.524 9 T N 1.477 116.081 114.554 0.083 0.000 2.849 9 T HA 0.131 4.481 4.350 0.000 0.000 0.289 9 T C 0.382 175.071 174.700 -0.018 0.000 1.010 9 T CA 0.542 62.698 62.100 0.093 0.000 1.161 9 T CB 0.223 69.181 68.868 0.150 0.000 0.989 9 T HN 0.145 nan 8.240 nan 0.000 0.523 10 S N 2.030 117.697 115.700 -0.055 0.000 2.671 10 S HA 0.930 5.400 4.470 0.000 0.000 0.299 10 S C -0.884 173.595 174.600 -0.202 0.000 1.116 10 S CA -0.948 57.044 58.200 -0.347 0.000 0.912 10 S CB 1.303 64.392 63.200 -0.185 0.000 1.130 10 S HN 0.694 nan 8.310 nan 0.000 0.501 11 F N -0.770 119.232 119.950 0.087 0.000 2.719 11 F HA 0.598 5.125 4.527 0.000 0.000 0.309 11 F C -0.095 175.798 175.800 0.156 0.000 1.138 11 F CA -0.985 57.099 58.000 0.140 0.000 0.943 11 F CB 0.747 39.885 39.000 0.229 0.000 1.304 11 F HN 0.433 nan 8.300 nan 0.000 0.445 12 N N -0.895 118.060 118.700 0.425 0.000 2.297 12 N HA 0.094 4.834 4.740 0.000 0.000 0.208 12 N C -0.096 175.653 175.510 0.398 0.000 1.176 12 N CA 0.846 54.100 53.050 0.340 0.000 0.882 12 N CB 1.343 39.944 38.487 0.190 0.000 1.134 12 N HN 0.856 nan 8.380 nan 0.000 0.489 13 T N -2.854 111.926 114.554 0.377 0.000 2.910 13 T HA 0.414 4.764 4.350 0.000 0.000 0.287 13 T C 1.354 176.131 174.700 0.128 0.000 1.050 13 T CA -0.597 61.617 62.100 0.191 0.000 1.011 13 T CB 1.766 70.700 68.868 0.111 0.000 1.195 13 T HN -0.291 nan 8.240 nan 0.000 0.540 14 V N 0.802 120.602 119.914 -0.190 0.000 2.548 14 V HA -0.076 4.044 4.120 0.000 0.000 0.249 14 V C 2.300 178.438 176.094 0.074 0.000 1.055 14 V CA 1.769 63.948 62.300 -0.202 0.000 1.065 14 V CB -0.863 30.837 31.823 -0.204 0.000 0.681 14 V HN 0.856 nan 8.190 nan 0.000 0.462 15 D N 0.356 120.774 120.400 0.029 0.000 2.104 15 D HA -0.170 4.470 4.640 0.000 0.000 0.194 15 D C 2.257 178.570 176.300 0.022 0.000 0.994 15 D CA 1.437 55.442 54.000 0.008 0.000 0.830 15 D CB -0.105 40.707 40.800 0.021 0.000 0.959 15 D HN 0.547 nan 8.370 nan 0.000 0.452 16 E N -0.890 119.376 120.200 0.110 0.000 2.208 16 E HA -0.127 4.223 4.350 0.000 0.000 0.193 16 E C 1.841 178.485 176.600 0.073 0.000 0.988 16 E CA 0.307 56.790 56.400 0.138 0.000 0.828 16 E CB -0.070 29.783 29.700 0.256 0.000 0.763 16 E HN 0.409 nan 8.360 nan 0.000 0.478 17 W N 1.459 122.635 121.300 -0.207 0.000 2.407 17 W HA -0.087 4.573 4.660 0.000 0.000 0.305 17 W C 1.561 177.877 176.519 -0.339 0.000 1.196 17 W CA 0.964 57.952 57.345 -0.595 0.000 1.311 17 W CB -0.305 28.841 29.460 -0.523 0.000 1.135 17 W HN -0.092 nan 8.180 nan 0.000 0.514 18 L N 0.787 121.695 121.223 -0.524 0.000 2.127 18 L HA -0.220 4.120 4.340 0.000 0.000 0.211 18 L C 2.422 179.010 176.870 -0.471 0.000 1.089 18 L CA 1.838 56.231 54.840 -0.745 0.000 0.757 18 L CB -0.774 40.949 42.059 -0.561 0.000 0.899 18 L HN 0.109 nan 8.230 nan 0.000 0.434 19 E N 0.001 120.033 120.200 -0.281 0.000 2.028 19 E HA -0.181 4.169 4.350 0.000 0.000 0.190 19 E C 2.342 178.839 176.600 -0.173 0.000 0.984 19 E CA 1.052 57.346 56.400 -0.176 0.000 0.800 19 E CB -0.206 29.447 29.700 -0.079 0.000 0.758 19 E HN 0.465 nan 8.360 nan 0.000 0.448 20 A N 1.620 124.351 122.820 -0.149 0.000 2.032 20 A HA -0.184 4.136 4.320 0.000 0.000 0.221 20 A C 2.130 179.612 177.584 -0.170 0.000 1.165 20 A CA 1.454 53.443 52.037 -0.081 0.000 0.645 20 A CB -0.899 18.140 19.000 0.064 0.000 0.807 20 A HN 0.452 nan 8.150 nan 0.000 0.453 21 I N -5.639 114.718 120.570 -0.355 0.000 3.861 21 I HA 0.222 4.392 4.170 0.000 0.000 0.329 21 I C 0.042 175.989 176.117 -0.283 0.000 1.321 21 I CA 0.007 61.109 61.300 -0.331 0.000 1.126 21 I CB -0.001 37.701 38.000 -0.496 0.000 1.018 21 I HN 0.105 nan 8.210 nan 0.000 0.407 22 K N 0.926 121.179 120.400 -0.246 0.000 3.160 22 K HA -0.137 4.183 4.320 0.000 0.000 0.280 22 K C 0.208 176.654 176.600 -0.256 0.000 1.154 22 K CA 0.719 56.881 56.287 -0.208 0.000 0.822 22 K CB -1.505 30.901 32.500 -0.157 0.000 1.239 22 K HN 0.472 nan 8.250 nan 0.000 0.489 23 M N -0.657 118.764 119.600 -0.298 0.000 2.778 23 M HA 0.095 4.575 4.480 0.000 0.000 0.359 23 M C 1.646 177.826 176.300 -0.200 0.000 1.216 23 M CA 0.406 55.567 55.300 -0.232 0.000 0.935 23 M CB 0.507 32.958 32.600 -0.249 0.000 1.330 23 M HN 0.273 nan 8.290 nan 0.000 0.516 24 G N 1.367 110.035 108.800 -0.220 0.000 2.479 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 24 G C 1.291 176.076 174.900 -0.192 0.000 1.115 24 G CA 0.590 45.576 45.100 -0.189 0.000 0.757 24 G HN 0.718 nan 8.290 nan 0.000 0.560 25 Q N -0.822 118.810 119.800 -0.280 0.000 2.508 25 Q HA -0.069 4.271 4.340 0.000 0.000 0.214 25 Q C 1.153 176.873 176.000 -0.467 0.000 0.979 25 Q CA 0.873 56.446 55.803 -0.385 0.000 0.911 25 Q CB -0.329 28.104 28.738 -0.509 0.000 0.969 25 Q HN 0.573 nan 8.270 nan 0.000 0.504 26 Y N 0.470 120.732 120.300 -0.062 0.000 2.458 26 Y HA 0.288 4.838 4.550 0.000 0.000 0.256 26 Y C 1.632 177.538 175.900 0.011 0.000 1.159 26 Y CA -0.571 57.544 58.100 0.026 0.000 1.261 26 Y CB 0.426 38.938 38.460 0.087 0.000 1.119 26 Y HN -0.007 nan 8.280 nan 0.000 0.524 27 K N 0.792 121.193 120.400 0.001 0.000 2.034 27 K HA -0.281 4.039 4.320 0.000 0.000 0.214 27 K C 1.600 178.265 176.600 0.107 0.000 1.051 27 K CA 2.289 58.571 56.287 -0.007 0.000 0.931 27 K CB -0.069 32.408 32.500 -0.039 0.000 0.715 27 K HN 0.454 nan 8.250 nan 0.000 0.446 28 E N -0.098 120.162 120.200 0.099 0.000 2.107 28 E HA -0.093 4.257 4.350 0.000 0.000 0.191 28 E C 2.094 178.802 176.600 0.180 0.000 0.982 28 E CA 1.048 57.517 56.400 0.115 0.000 0.809 28 E CB 0.140 29.880 29.700 0.067 0.000 0.756 28 E HN 0.181 nan 8.360 nan 0.000 0.459 29 S N 0.519 116.363 115.700 0.240 0.000 2.368 29 S HA -0.145 4.325 4.470 0.000 0.000 0.225 29 S C 1.622 176.429 174.600 0.345 0.000 1.030 29 S CA 0.915 59.277 58.200 0.270 0.000 0.999 29 S CB -0.288 63.108 63.200 0.326 0.000 0.844 29 S HN 0.175 nan 8.310 nan 0.000 0.459 30 F N 1.976 122.033 119.950 0.178 0.000 2.102 30 F HA -0.061 4.466 4.527 0.000 0.000 0.298 30 F C 2.608 178.531 175.800 0.205 0.000 1.105 30 F CA 0.714 58.855 58.000 0.235 0.000 1.239 30 F CB -0.990 38.133 39.000 0.206 0.000 0.991 30 F HN 0.186 nan 8.300 nan 0.000 0.474 31 A N -0.191 122.827 122.820 0.330 0.000 1.930 31 A HA -0.194 4.126 4.320 0.000 0.000 0.217 31 A C 1.988 179.635 177.584 0.104 0.000 1.175 31 A CA 1.851 53.992 52.037 0.172 0.000 0.627 31 A CB -1.073 17.998 19.000 0.119 0.000 0.815 31 A HN 0.502 nan 8.150 nan 0.000 0.443 32 N N -0.099 118.670 118.700 0.115 0.000 2.309 32 N HA -0.037 4.703 4.740 0.000 0.000 0.182 32 N C 1.577 177.112 175.510 0.041 0.000 1.018 32 N CA 0.759 53.850 53.050 0.068 0.000 0.876 32 N CB -0.141 38.391 38.487 0.075 0.000 0.972 32 N HN 0.506 nan 8.380 nan 0.000 0.434 33 A N 0.085 122.948 122.820 0.071 0.000 2.218 33 A HA 0.349 4.670 4.320 0.000 0.000 0.209 33 A C 1.584 179.035 177.584 -0.221 0.000 1.168 33 A CA 0.798 52.841 52.037 0.009 0.000 0.804 33 A CB -0.020 19.094 19.000 0.191 0.000 0.834 33 A HN 0.327 nan 8.150 nan 0.000 0.482 34 G N -1.898 106.794 108.800 -0.180 0.000 2.176 34 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 34 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 34 G C -0.013 174.621 174.900 -0.444 0.000 0.986 34 G CA 0.011 44.922 45.100 -0.316 0.000 0.643 34 G HN 0.362 nan 8.290 nan 0.000 0.522 35 F N 2.813 122.764 119.950 0.002 0.000 2.652 35 F HA 0.425 4.952 4.527 0.000 0.000 0.352 35 F C 1.787 177.628 175.800 0.068 0.000 1.259 35 F CA 0.692 58.704 58.000 0.020 0.000 1.249 35 F CB 0.500 39.484 39.000 -0.026 0.000 1.628 35 F HN 0.136 nan 8.300 nan 0.000 0.654 36 T N -3.518 111.061 114.554 0.043 0.000 3.054 36 T HA 0.224 4.574 4.350 0.000 0.000 0.255 36 T C 0.473 175.115 174.700 -0.095 0.000 1.035 36 T CA 0.073 62.170 62.100 -0.004 0.000 0.941 36 T CB -0.122 68.735 68.868 -0.019 0.000 1.026 36 T HN 0.273 nan 8.240 nan 0.000 0.533 37 S N -0.458 115.177 115.700 -0.109 0.000 2.595 37 S HA 0.667 5.137 4.470 0.000 0.000 0.281 37 S C -0.108 174.363 174.600 -0.214 0.000 1.117 37 S CA -0.874 57.224 58.200 -0.171 0.000 0.873 37 S CB 0.887 64.059 63.200 -0.045 0.000 1.108 37 S HN -0.074 nan 8.310 nan 0.000 0.477 38 F N 1.327 121.264 119.950 -0.021 0.000 2.407 38 F HA 0.035 4.562 4.527 0.000 0.000 0.299 38 F C 1.969 177.736 175.800 -0.055 0.000 1.097 38 F CA 0.757 58.700 58.000 -0.095 0.000 1.422 38 F CB -0.427 38.507 39.000 -0.110 0.000 1.067 38 F HN 0.587 nan 8.300 nan 0.000 0.539 39 D N -0.406 120.065 120.400 0.118 0.000 2.117 39 D HA -0.152 4.488 4.640 0.000 0.000 0.197 39 D C 2.482 178.821 176.300 0.065 0.000 0.987 39 D CA 1.310 55.357 54.000 0.078 0.000 0.829 39 D CB -0.583 40.249 40.800 0.053 0.000 0.961 39 D HN 0.247 nan 8.370 nan 0.000 0.460 40 V N 0.502 120.456 119.914 0.066 0.000 2.725 40 V HA -0.099 4.021 4.120 0.000 0.000 0.247 40 V C 2.335 178.533 176.094 0.173 0.000 1.058 40 V CA 0.631 62.997 62.300 0.111 0.000 1.080 40 V CB 0.221 32.099 31.823 0.091 0.000 0.713 40 V HN -0.048 nan 8.190 nan 0.000 0.465 41 V N 1.244 121.237 119.914 0.132 0.000 2.490 41 V HA -0.175 3.945 4.120 0.000 0.000 0.250 41 V C 2.693 178.800 176.094 0.021 0.000 1.061 41 V CA 2.250 64.600 62.300 0.085 0.000 1.064 41 V CB -0.488 31.319 31.823 -0.026 0.000 0.670 41 V HN 0.819 nan 8.190 nan 0.000 0.461 42 S N -0.580 115.137 115.700 0.027 0.000 2.515 42 S HA -0.130 4.340 4.470 0.000 0.000 0.231 42 S C 1.569 176.183 174.600 0.022 0.000 0.987 42 S CA 0.646 58.854 58.200 0.013 0.000 0.936 42 S CB -0.152 63.059 63.200 0.019 0.000 0.766 42 S HN 0.634 nan 8.310 nan 0.000 0.528 43 Q N 0.296 120.118 119.800 0.037 0.000 2.319 43 Q HA 0.377 4.717 4.340 0.000 0.000 0.209 43 Q C 0.209 176.219 176.000 0.018 0.000 0.884 43 Q CA 0.002 55.825 55.803 0.034 0.000 0.938 43 Q CB -0.169 28.601 28.738 0.052 0.000 1.098 43 Q HN 0.616 nan 8.270 nan 0.000 0.517 44 M N 1.114 120.706 119.600 -0.014 0.000 2.248 44 M HA 0.050 4.530 4.480 0.000 0.000 0.345 44 M C 0.235 176.489 176.300 -0.078 0.000 1.243 44 M CA 0.864 56.103 55.300 -0.103 0.000 1.090 44 M CB 0.330 32.773 32.600 -0.263 0.000 1.683 44 M HN -0.040 nan 8.290 nan 0.000 0.450 45 M N 1.782 121.329 119.600 -0.087 0.000 2.849 45 M HA 0.288 4.768 4.480 0.000 0.000 0.299 45 M C 0.749 176.997 176.300 -0.087 0.000 1.223 45 M CA -0.647 54.618 55.300 -0.059 0.000 0.856 45 M CB 0.942 33.521 32.600 -0.035 0.000 1.680 45 M HN 0.817 nan 8.290 nan 0.000 0.506 46 M N 1.474 121.038 119.600 -0.060 0.000 2.149 46 M HA -0.186 4.294 4.480 0.000 0.000 0.261 46 M C 1.641 177.894 176.300 -0.079 0.000 1.064 46 M CA 2.084 57.344 55.300 -0.066 0.000 1.102 46 M CB -0.540 32.036 32.600 -0.041 0.000 1.369 46 M HN 0.663 nan 8.290 nan 0.000 0.408 47 E N -0.866 119.296 120.200 -0.062 0.000 2.118 47 E HA -0.245 4.105 4.350 0.000 0.000 0.195 47 E C 1.327 177.878 176.600 -0.082 0.000 0.992 47 E CA 1.631 57.999 56.400 -0.054 0.000 0.804 47 E CB -0.872 28.810 29.700 -0.030 0.000 0.741 47 E HN 0.586 nan 8.360 nan 0.000 0.458 48 D N 1.058 121.379 120.400 -0.131 0.000 2.149 48 D HA -0.043 4.597 4.640 0.000 0.000 0.201 48 D C 2.182 178.263 176.300 -0.365 0.000 0.972 48 D CA 0.783 54.636 54.000 -0.246 0.000 0.835 48 D CB -0.079 40.489 40.800 -0.387 0.000 0.966 48 D HN 0.260 nan 8.370 nan 0.000 0.476 49 I N 0.836 121.219 120.570 -0.311 0.000 2.315 49 I HA -0.217 3.953 4.170 0.000 0.000 0.248 49 I C 2.400 178.390 176.117 -0.211 0.000 1.117 49 I CA 0.620 61.742 61.300 -0.297 0.000 1.404 49 I CB 0.005 37.890 38.000 -0.192 0.000 1.071 49 I HN -0.051 nan 8.210 nan 0.000 0.419 50 L N 0.155 121.293 121.223 -0.141 0.000 2.072 50 L HA -0.174 4.166 4.340 0.000 0.000 0.205 50 L C 2.717 179.547 176.870 -0.067 0.000 1.079 50 L CA 1.127 55.916 54.840 -0.085 0.000 0.752 50 L CB -0.555 41.470 42.059 -0.056 0.000 0.906 50 L HN 0.210 nan 8.230 nan 0.000 0.436 51 R N 0.989 121.445 120.500 -0.073 0.000 2.117 51 R HA -0.156 4.184 4.340 0.000 0.000 0.243 51 R C 1.666 177.955 176.300 -0.018 0.000 1.143 51 R CA 1.922 58.005 56.100 -0.028 0.000 0.968 51 R CB -0.450 29.853 30.300 0.005 0.000 0.863 51 R HN 0.352 nan 8.270 nan 0.000 0.444 52 V N -1.609 118.254 119.914 -0.086 0.000 3.544 52 V HA 0.396 4.516 4.120 0.000 0.000 0.304 52 V C 0.993 177.116 176.094 0.048 0.000 1.256 52 V CA 0.329 62.608 62.300 -0.036 0.000 1.232 52 V CB -0.469 31.226 31.823 -0.214 0.000 1.065 52 V HN 0.541 nan 8.190 nan 0.000 0.423 53 G N -0.073 108.746 108.800 0.032 0.000 2.162 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 53 G C 0.108 175.064 174.900 0.093 0.000 0.976 53 G CA 0.110 45.265 45.100 0.091 0.000 0.655 53 G HN 0.956 nan 8.290 nan 0.000 0.533 54 V N 2.183 122.044 119.914 -0.089 0.000 2.370 54 V HA 0.409 4.529 4.120 0.000 0.000 0.257 54 V C 1.592 177.647 176.094 -0.066 0.000 1.064 54 V CA 0.987 63.164 62.300 -0.205 0.000 0.975 54 V CB 0.534 32.081 31.823 -0.460 0.000 1.067 54 V HN 0.618 nan 8.190 nan 0.000 0.485 55 T N 1.918 116.479 114.554 0.012 0.000 3.015 55 T HA 0.299 4.649 4.350 0.000 0.000 0.250 55 T C 0.573 175.257 174.700 -0.027 0.000 1.057 55 T CA -0.111 61.986 62.100 -0.004 0.000 1.066 55 T CB 0.046 68.922 68.868 0.014 0.000 0.959 55 T HN 0.305 nan 8.240 nan 0.000 0.488 56 L N 1.937 123.130 121.223 -0.050 0.000 2.455 56 L HA 0.430 4.770 4.340 0.000 0.000 0.272 56 L C 1.930 178.750 176.870 -0.083 0.000 1.174 56 L CA -0.461 54.307 54.840 -0.120 0.000 0.869 56 L CB 0.413 42.275 42.059 -0.328 0.000 1.130 56 L HN 0.202 nan 8.230 nan 0.000 0.474 57 A N 3.607 126.392 122.820 -0.058 0.000 1.972 57 A HA -0.101 4.219 4.320 0.000 0.000 0.219 57 A C 2.137 179.716 177.584 -0.008 0.000 1.169 57 A CA 1.738 53.759 52.037 -0.028 0.000 0.635 57 A CB -0.767 18.220 19.000 -0.021 0.000 0.810 57 A HN 0.970 nan 8.150 nan 0.000 0.446 58 G N -1.337 107.454 108.800 -0.016 0.000 2.408 58 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 58 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 58 G C 1.404 176.393 174.900 0.148 0.000 1.150 58 G CA 1.064 46.192 45.100 0.047 0.000 0.776 58 G HN 0.799 nan 8.290 nan 0.000 0.542 59 H N -0.299 118.777 119.070 0.009 0.000 2.470 59 H HA 0.044 4.600 4.556 0.000 0.000 0.289 59 H C 2.817 178.112 175.328 -0.055 0.000 1.033 59 H CA 0.652 56.700 56.048 -0.000 0.000 1.331 59 H CB 0.277 30.079 29.762 0.068 0.000 1.414 59 H HN 0.378 nan 8.280 nan 0.000 0.545 60 Q N 0.947 120.780 119.800 0.055 0.000 2.084 60 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 60 Q C 2.121 178.128 176.000 0.012 0.000 0.978 60 Q CA 1.167 56.967 55.803 -0.005 0.000 0.844 60 Q CB 0.094 28.819 28.738 -0.022 0.000 0.898 60 Q HN 0.343 nan 8.270 nan 0.000 0.426 61 K N 0.552 120.968 120.400 0.027 0.000 2.062 61 K HA -0.173 4.147 4.320 0.000 0.000 0.205 61 K C 2.047 178.665 176.600 0.030 0.000 1.051 61 K CA 1.064 57.367 56.287 0.026 0.000 0.941 61 K CB 0.097 32.612 32.500 0.026 0.000 0.719 61 K HN -0.136 nan 8.250 nan 0.000 0.440 62 K N 1.362 121.782 120.400 0.033 0.000 2.057 62 K HA -0.067 4.253 4.320 0.000 0.000 0.207 62 K C 1.689 178.292 176.600 0.004 0.000 1.049 62 K CA 1.319 57.611 56.287 0.008 0.000 0.931 62 K CB -0.162 32.327 32.500 -0.018 0.000 0.714 62 K HN 0.130 nan 8.250 nan 0.000 0.440 63 I N 0.162 120.735 120.570 0.006 0.000 2.286 63 I HA -0.210 3.960 4.170 0.000 0.000 0.245 63 I C 2.031 178.225 176.117 0.127 0.000 1.104 63 I CA 0.809 62.143 61.300 0.057 0.000 1.397 63 I CB -0.169 37.864 38.000 0.056 0.000 1.072 63 I HN 0.078 nan 8.210 nan 0.000 0.417 64 L N 0.465 121.731 121.223 0.071 0.000 2.083 64 L HA -0.232 4.109 4.340 0.000 0.000 0.209 64 L C 2.099 179.014 176.870 0.076 0.000 1.083 64 L CA 1.765 56.643 54.840 0.064 0.000 0.752 64 L CB -0.761 41.315 42.059 0.028 0.000 0.899 64 L HN 0.336 nan 8.230 nan 0.000 0.433 65 N N -1.190 117.550 118.700 0.068 0.000 2.188 65 N HA -0.184 4.556 4.740 0.000 0.000 0.184 65 N C 2.010 177.581 175.510 0.103 0.000 1.018 65 N CA 1.158 54.248 53.050 0.066 0.000 0.858 65 N CB -0.018 38.498 38.487 0.047 0.000 0.989 65 N HN 0.127 nan 8.380 nan 0.000 0.426 66 S N 0.626 116.416 115.700 0.151 0.000 2.387 66 S HA 0.058 4.528 4.470 0.000 0.000 0.226 66 S C 1.853 176.621 174.600 0.279 0.000 1.026 66 S CA 0.530 58.882 58.200 0.253 0.000 0.972 66 S CB -0.073 63.336 63.200 0.347 0.000 0.814 66 S HN 0.203 nan 8.310 nan 0.000 0.477 67 I N 1.150 121.869 120.570 0.249 0.000 2.252 67 I HA -0.191 3.979 4.170 0.000 0.000 0.245 67 I C 2.716 178.881 176.117 0.080 0.000 1.102 67 I CA 1.353 62.739 61.300 0.144 0.000 1.385 67 I CB -0.342 37.730 38.000 0.121 0.000 1.064 67 I HN 0.436 nan 8.210 nan 0.000 0.414 68 Q N 0.578 120.424 119.800 0.077 0.000 2.084 68 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 68 Q C 2.319 178.348 176.000 0.047 0.000 0.978 68 Q CA 1.772 57.605 55.803 0.050 0.000 0.844 68 Q CB 0.067 28.831 28.738 0.045 0.000 0.898 68 Q HN 0.326 nan 8.270 nan 0.000 0.426 69 V N 0.930 120.883 119.914 0.066 0.000 2.548 69 V HA -0.246 3.874 4.120 0.000 0.000 0.249 69 V C 2.303 178.424 176.094 0.046 0.000 1.055 69 V CA 1.739 64.074 62.300 0.058 0.000 1.065 69 V CB -0.377 31.493 31.823 0.078 0.000 0.681 69 V HN 0.540 nan 8.190 nan 0.000 0.462 70 M N -0.490 119.138 119.600 0.046 0.000 2.117 70 M HA -0.212 4.268 4.480 0.000 0.000 0.262 70 M C 2.406 178.697 176.300 -0.016 0.000 1.065 70 M CA 1.898 57.191 55.300 -0.013 0.000 1.114 70 M CB -0.259 32.290 32.600 -0.085 0.000 1.361 70 M HN 0.202 nan 8.290 nan 0.000 0.408 71 R N 0.101 120.602 120.500 0.002 0.000 2.081 71 R HA -0.105 4.235 4.340 0.000 0.000 0.235 71 R C 2.295 178.597 176.300 0.003 0.000 1.131 71 R CA 1.548 57.650 56.100 0.003 0.000 0.960 71 R CB -0.666 29.641 30.300 0.011 0.000 0.856 71 R HN 0.523 nan 8.270 nan 0.000 0.436 72 A N 0.934 123.759 122.820 0.009 0.000 1.933 72 A HA -0.223 4.097 4.320 0.000 0.000 0.218 72 A C 2.100 179.684 177.584 0.001 0.000 1.175 72 A CA 1.227 53.268 52.037 0.007 0.000 0.628 72 A CB -0.435 18.573 19.000 0.012 0.000 0.814 72 A HN 0.353 nan 8.150 nan 0.000 0.444 73 Q N -0.882 118.917 119.800 -0.002 0.000 2.079 73 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 73 Q C 2.123 178.113 176.000 -0.018 0.000 0.974 73 Q CA 1.664 57.460 55.803 -0.012 0.000 0.840 73 Q CB -0.175 28.552 28.738 -0.018 0.000 0.898 73 Q HN 0.737 nan 8.270 nan 0.000 0.430 74 M N 0.337 119.925 119.600 -0.020 0.000 2.117 74 M HA -0.171 4.309 4.480 0.000 0.000 0.262 74 M C 1.680 177.975 176.300 -0.008 0.000 1.065 74 M CA 1.080 56.370 55.300 -0.017 0.000 1.114 74 M CB -0.287 32.305 32.600 -0.014 0.000 1.361 74 M HN 0.157 nan 8.290 nan 0.000 0.408 75 N N 1.209 119.906 118.700 -0.004 0.000 2.289 75 N HA -0.101 4.639 4.740 0.000 0.000 0.184 75 N C 0.343 175.851 175.510 -0.002 0.000 1.016 75 N CA 0.661 53.711 53.050 -0.001 0.000 0.872 75 N CB -0.488 38.000 38.487 0.002 0.000 0.973 75 N HN 0.561 nan 8.380 nan 0.000 0.433 76 Q N 1.350 121.148 119.800 -0.004 0.000 2.274 76 Q HA 0.111 4.451 4.340 0.000 0.000 0.280 76 Q C 0.545 176.542 176.000 -0.004 0.000 1.047 76 Q CA 0.133 55.934 55.803 -0.004 0.000 0.907 76 Q CB 0.555 29.290 28.738 -0.005 0.000 1.171 76 Q HN 0.093 nan 8.270 nan 0.000 0.381 77 I N 0.000 120.568 120.570 -0.003 0.000 2.984 77 I HA 0.000 4.170 4.170 0.000 0.000 0.288 77 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 77 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 77 I HN 0.000 nan 8.210 nan 0.000 0.494