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 2h53_1_I DATA FIRST_RESID 44 DATA SEQUENCE ARMDWKETPE AHVFKADLPG VKKEEVKVEV EDGNVLVVSG ERTKEKEDKN DATA SEQUENCE DKWHRVERSS GKFVRRFRLL EDAKVEEVKA GLENGVLTVT VPK 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.466 177.584 -0.197 0.000 1.274 44 A CA 0.000 51.741 52.037 -0.494 0.000 0.836 44 A CB 0.000 18.394 19.000 -1.010 0.000 0.831 45 R N 0.786 121.220 120.500 -0.110 0.000 2.484 45 R HA 0.418 4.758 4.340 0.000 0.000 0.293 45 R C -0.144 176.170 176.300 0.023 0.000 1.023 45 R CA 0.660 56.745 56.100 -0.025 0.000 1.037 45 R CB -0.050 30.238 30.300 -0.020 0.000 0.951 45 R HN 0.714 nan 8.270 nan 0.000 0.418 46 M N 1.625 121.282 119.600 0.096 0.000 2.518 46 M HA 0.335 4.815 4.480 0.000 0.000 0.300 46 M C -0.737 175.655 176.300 0.153 0.000 1.175 46 M CA -0.747 54.642 55.300 0.148 0.000 0.890 46 M CB 2.646 35.416 32.600 0.284 0.000 1.710 46 M HN 0.302 nan 8.290 nan 0.000 0.453 47 D N 0.817 121.278 120.400 0.102 0.000 2.340 47 D HA 0.466 5.107 4.640 0.000 0.000 0.240 47 D C -1.734 174.575 176.300 0.016 0.000 1.001 47 D CA -0.014 54.029 54.000 0.071 0.000 0.888 47 D CB 2.552 43.370 40.800 0.031 0.000 1.310 47 D HN 0.480 nan 8.370 nan 0.000 0.474 48 W N 3.126 124.255 121.300 -0.285 0.000 2.687 48 W HA 0.344 5.004 4.660 0.000 0.000 0.328 48 W C -1.191 175.089 176.519 -0.400 0.000 1.012 48 W CA -0.978 55.991 57.345 -0.626 0.000 1.262 48 W CB 0.695 29.736 29.460 -0.699 0.000 1.331 48 W HN 0.208 nan 8.180 nan 0.000 0.433 49 K N 4.035 124.457 120.400 0.036 0.000 2.259 49 K HA 0.397 4.717 4.320 0.000 0.000 0.252 49 K C -0.969 175.685 176.600 0.089 0.000 0.936 49 K CA -0.359 55.921 56.287 -0.011 0.000 0.810 49 K CB 1.829 34.322 32.500 -0.012 0.000 1.143 49 K HN 0.520 nan 8.250 nan 0.000 0.427 50 E N 3.491 123.711 120.200 0.033 0.000 2.183 50 E HA 0.104 4.455 4.350 0.000 0.000 0.250 50 E C -0.812 175.810 176.600 0.036 0.000 0.901 50 E CA -0.553 55.930 56.400 0.139 0.000 0.741 50 E CB 0.963 30.765 29.700 0.169 0.000 1.182 50 E HN 0.751 nan 8.360 nan 0.000 0.425 51 T N 0.920 115.486 114.554 0.020 0.000 2.849 51 T HA 0.281 4.632 4.350 0.000 0.000 0.284 51 T C -1.781 172.903 174.700 -0.028 0.000 1.004 51 T CA -1.546 60.549 62.100 -0.007 0.000 1.021 51 T CB 1.298 70.163 68.868 -0.006 0.000 1.013 51 T HN 0.138 nan 8.240 nan 0.000 0.527 52 P HA -0.034 nan 4.420 nan 0.000 0.218 52 P C 1.051 178.322 177.300 -0.049 0.000 1.148 52 P CA 0.928 64.008 63.100 -0.033 0.000 0.822 52 P CB 0.076 31.763 31.700 -0.021 0.000 0.784 53 E N -1.029 119.146 120.200 -0.042 0.000 2.170 53 E HA 0.238 4.588 4.350 0.000 0.000 0.191 53 E C 0.860 177.420 176.600 -0.068 0.000 0.981 53 E CA 0.562 56.935 56.400 -0.043 0.000 0.830 53 E CB -0.125 29.561 29.700 -0.024 0.000 0.775 53 E HN 0.158 nan 8.360 nan 0.000 0.470 54 A N -0.577 122.191 122.820 -0.086 0.000 2.540 54 A HA 0.484 4.804 4.320 0.000 0.000 0.291 54 A C -1.584 175.946 177.584 -0.090 0.000 1.083 54 A CA -0.846 51.123 52.037 -0.114 0.000 0.650 54 A CB 0.611 19.599 19.000 -0.020 0.000 1.292 54 A HN 0.092 nan 8.150 nan 0.000 0.435 55 H N 0.135 119.287 119.070 0.136 0.000 2.517 55 H HA 0.528 5.085 4.556 0.000 0.000 0.317 55 H C -0.878 174.521 175.328 0.119 0.000 1.080 55 H CA -0.202 55.955 56.048 0.182 0.000 1.301 55 H CB 1.305 31.265 29.762 0.330 0.000 1.425 55 H HN 0.356 nan 8.280 nan 0.000 0.471 56 V N 5.803 125.790 119.914 0.122 0.000 2.409 56 V HA 0.238 4.358 4.120 0.000 0.000 0.291 56 V C -0.430 175.599 176.094 -0.109 0.000 1.020 56 V CA -0.658 61.686 62.300 0.074 0.000 0.848 56 V CB 0.640 32.493 31.823 0.050 0.000 0.990 56 V HN 0.429 nan 8.190 nan 0.000 0.430 57 F N 3.821 123.699 119.950 -0.120 0.000 2.450 57 F HA 0.702 5.229 4.527 0.000 0.000 0.332 57 F C 0.414 176.151 175.800 -0.105 0.000 1.093 57 F CA -0.820 57.059 58.000 -0.202 0.000 1.003 57 F CB 1.699 40.435 39.000 -0.440 0.000 1.151 57 F HN 0.193 nan 8.300 nan 0.000 0.474 58 K N 1.903 122.351 120.400 0.081 0.000 2.316 58 K HA 0.862 5.182 4.320 0.000 0.000 0.251 58 K C -1.260 175.379 176.600 0.066 0.000 0.934 58 K CA -0.855 55.469 56.287 0.061 0.000 0.802 58 K CB 2.336 34.858 32.500 0.036 0.000 1.171 58 K HN 0.682 nan 8.250 nan 0.000 0.426 59 A N 2.326 125.178 122.820 0.052 0.000 2.408 59 A HA 0.374 4.695 4.320 0.000 0.000 0.295 59 A C -1.226 176.365 177.584 0.012 0.000 1.040 59 A CA -0.772 51.289 52.037 0.040 0.000 0.707 59 A CB 0.745 19.781 19.000 0.061 0.000 1.235 59 A HN 0.543 nan 8.150 nan 0.000 0.418 60 D N 2.503 122.895 120.400 -0.013 0.000 2.352 60 D HA 0.358 4.998 4.640 0.000 0.000 0.245 60 D C -0.313 175.963 176.300 -0.040 0.000 1.224 60 D CA 0.624 54.612 54.000 -0.021 0.000 0.879 60 D CB 0.824 41.608 40.800 -0.026 0.000 1.057 60 D HN 0.421 nan 8.370 nan 0.000 0.491 61 L N 5.060 126.277 121.223 -0.010 0.000 2.678 61 L HA 0.227 4.567 4.340 0.000 0.000 0.250 61 L C -2.209 174.669 176.870 0.014 0.000 1.455 61 L CA -1.548 53.295 54.840 0.006 0.000 0.823 61 L CB 1.285 43.377 42.059 0.055 0.000 1.107 61 L HN 0.050 nan 8.230 nan 0.000 0.514 62 P HA 0.013 nan 4.420 nan 0.000 0.265 62 P C 0.933 178.236 177.300 0.005 0.000 1.193 62 P CA 0.949 64.049 63.100 -0.000 0.000 0.765 62 P CB 1.136 32.830 31.700 -0.010 0.000 0.823 63 G N 1.516 110.319 108.800 0.007 0.000 2.168 63 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 63 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 63 G C 0.012 174.923 174.900 0.018 0.000 0.997 63 G CA 0.040 45.144 45.100 0.008 0.000 0.708 63 G HN 0.547 nan 8.290 nan 0.000 0.520 64 V N 0.189 120.120 119.914 0.028 0.000 2.539 64 V HA 0.507 4.628 4.120 0.000 0.000 0.292 64 V C 0.568 176.682 176.094 0.032 0.000 1.045 64 V CA -0.540 61.785 62.300 0.041 0.000 0.945 64 V CB 1.735 33.599 31.823 0.069 0.000 0.993 64 V HN 0.321 nan 8.190 nan 0.000 0.464 65 K N 3.066 123.482 120.400 0.028 0.000 2.138 65 K HA 0.387 4.707 4.320 0.000 0.000 0.263 65 K C 0.953 177.564 176.600 0.019 0.000 0.965 65 K CA -0.781 55.518 56.287 0.020 0.000 0.868 65 K CB 1.637 34.146 32.500 0.015 0.000 1.083 65 K HN 0.572 nan 8.250 nan 0.000 0.443 66 K N 1.188 121.597 120.400 0.015 0.000 2.228 66 K HA -0.239 4.082 4.320 0.000 0.000 0.205 66 K C 0.648 177.250 176.600 0.003 0.000 1.045 66 K CA 1.599 57.893 56.287 0.011 0.000 0.931 66 K CB -0.070 32.434 32.500 0.007 0.000 0.727 66 K HN 0.452 nan 8.250 nan 0.000 0.458 67 E N 1.108 121.309 120.200 0.002 0.000 2.516 67 E HA -0.078 4.273 4.350 0.000 0.000 0.199 67 E C 0.796 177.391 176.600 -0.009 0.000 1.069 67 E CA 0.753 57.150 56.400 -0.004 0.000 0.876 67 E CB 0.161 29.860 29.700 -0.002 0.000 0.843 67 E HN 0.463 nan 8.360 nan 0.000 0.530 68 E N -0.694 119.505 120.200 -0.002 0.000 2.511 68 E HA 0.136 4.486 4.350 0.000 0.000 0.209 68 E C -0.402 176.187 176.600 -0.018 0.000 0.986 68 E CA -0.067 56.329 56.400 -0.007 0.000 0.974 68 E CB 1.169 30.877 29.700 0.014 0.000 1.030 68 E HN -0.067 nan 8.360 nan 0.000 0.490 69 V N 1.099 121.009 119.914 -0.008 0.000 2.815 69 V HA 0.415 4.535 4.120 0.000 0.000 0.314 69 V C -0.445 175.629 176.094 -0.033 0.000 1.064 69 V CA -0.832 61.463 62.300 -0.008 0.000 0.952 69 V CB 2.105 33.958 31.823 0.050 0.000 1.020 69 V HN -0.081 nan 8.190 nan 0.000 0.439 70 K N 1.832 122.200 120.400 -0.053 0.000 2.535 70 K HA 0.705 5.025 4.320 0.000 0.000 0.250 70 K C -1.940 174.632 176.600 -0.047 0.000 0.948 70 K CA -0.447 55.807 56.287 -0.055 0.000 0.796 70 K CB 2.236 34.688 32.500 -0.079 0.000 1.216 70 K HN 0.464 nan 8.250 nan 0.000 0.432 71 V N 4.120 124.009 119.914 -0.043 0.000 2.350 71 V HA 0.374 4.495 4.120 0.000 0.000 0.285 71 V C -0.587 175.469 176.094 -0.062 0.000 1.014 71 V CA -0.647 61.620 62.300 -0.055 0.000 0.831 71 V CB 1.263 33.050 31.823 -0.060 0.000 1.000 71 V HN 0.811 nan 8.190 nan 0.000 0.433 72 E N 3.218 123.377 120.200 -0.068 0.000 2.393 72 E HA 0.813 5.163 4.350 0.000 0.000 0.265 72 E C -1.552 175.005 176.600 -0.072 0.000 0.941 72 E CA -0.997 55.366 56.400 -0.062 0.000 0.801 72 E CB 2.906 32.574 29.700 -0.052 0.000 1.313 72 E HN 0.336 nan 8.360 nan 0.000 0.435 73 V N 1.270 121.149 119.914 -0.058 0.000 2.577 73 V HA 0.310 4.430 4.120 0.000 0.000 0.303 73 V C -0.847 175.224 176.094 -0.039 0.000 1.042 73 V CA -0.643 61.623 62.300 -0.057 0.000 0.872 73 V CB 1.706 33.498 31.823 -0.051 0.000 0.998 73 V HN 0.586 nan 8.190 nan 0.000 0.423 74 E N 2.472 122.651 120.200 -0.034 0.000 2.277 74 E HA 0.409 4.759 4.350 0.000 0.000 0.266 74 E C -0.842 175.750 176.600 -0.014 0.000 0.901 74 E CA -0.810 55.575 56.400 -0.024 0.000 0.782 74 E CB 1.447 31.132 29.700 -0.025 0.000 1.228 74 E HN 0.735 nan 8.360 nan 0.000 0.424 75 D N 1.755 122.150 120.400 -0.009 0.000 2.692 75 D HA -0.268 4.372 4.640 0.000 0.000 0.233 75 D C 1.009 177.311 176.300 0.004 0.000 1.172 75 D CA 1.403 55.402 54.000 -0.002 0.000 0.636 75 D CB -1.215 39.586 40.800 0.001 0.000 1.028 75 D HN 0.988 nan 8.370 nan 0.000 0.419 76 G N 1.224 110.025 108.800 0.001 0.000 2.623 76 G HA2 -0.444 3.516 3.960 0.000 0.000 0.241 76 G HA3 -0.444 3.516 3.960 0.000 0.000 0.241 76 G C 0.623 175.531 174.900 0.013 0.000 1.114 76 G CA 1.109 46.213 45.100 0.007 0.000 0.682 76 G HN 0.720 nan 8.290 nan 0.000 0.524 77 N N -0.959 117.750 118.700 0.016 0.000 2.377 77 N HA 0.468 5.208 4.740 0.000 0.000 0.259 77 N C -0.605 174.914 175.510 0.014 0.000 1.332 77 N CA 0.251 53.317 53.050 0.026 0.000 0.877 77 N CB 1.157 39.675 38.487 0.052 0.000 1.299 77 N HN 0.440 nan 8.380 nan 0.000 0.501 78 V N 1.404 121.312 119.914 -0.011 0.000 2.380 78 V HA 0.346 4.466 4.120 0.000 0.000 0.286 78 V C -0.557 175.501 176.094 -0.061 0.000 1.015 78 V CA -0.911 61.376 62.300 -0.021 0.000 0.834 78 V CB 1.285 33.101 31.823 -0.011 0.000 1.009 78 V HN 0.313 nan 8.190 nan 0.000 0.428 79 L N 7.048 128.204 121.223 -0.112 0.000 2.416 79 L HA 0.528 4.868 4.340 0.000 0.000 0.272 79 L C -0.272 176.553 176.870 -0.076 0.000 1.161 79 L CA 0.682 55.405 54.840 -0.195 0.000 0.845 79 L CB 1.260 43.007 42.059 -0.522 0.000 1.119 79 L HN 0.429 nan 8.230 nan 0.000 0.464 80 V N 5.723 125.590 119.914 -0.078 0.000 2.531 80 V HA 0.515 4.635 4.120 0.000 0.000 0.301 80 V C -0.635 175.449 176.094 -0.017 0.000 1.034 80 V CA -0.720 61.564 62.300 -0.027 0.000 0.865 80 V CB 1.842 33.640 31.823 -0.042 0.000 0.995 80 V HN 0.501 nan 8.190 nan 0.000 0.424 81 V N 4.181 124.130 119.914 0.058 0.000 2.444 81 V HA 0.834 4.954 4.120 0.000 0.000 0.294 81 V C -0.015 176.131 176.094 0.085 0.000 1.022 81 V CA -0.183 62.175 62.300 0.097 0.000 0.850 81 V CB 1.787 33.733 31.823 0.206 0.000 0.992 81 V HN 1.069 nan 8.190 nan 0.000 0.426 82 S N 2.802 118.428 115.700 -0.123 0.000 2.638 82 S HA 1.043 5.513 4.470 0.000 0.000 0.274 82 S C -0.302 173.879 174.600 -0.698 0.000 1.157 82 S CA -0.126 57.741 58.200 -0.555 0.000 0.826 82 S CB 2.394 65.387 63.200 -0.345 0.000 1.139 82 S HN 1.659 nan 8.310 nan 0.000 0.474 83 G N -0.364 107.815 108.800 -1.036 0.000 2.344 83 G HA2 0.481 4.442 3.960 0.000 0.000 0.282 83 G HA3 0.481 4.442 3.960 0.000 0.000 0.282 83 G C -1.972 172.689 174.900 -0.398 0.000 1.281 83 G CA -0.184 44.594 45.100 -0.536 0.000 0.877 83 G HN 1.073 nan 8.290 nan 0.000 0.494 84 E N -0.340 119.803 120.200 -0.094 0.000 2.683 84 E HA 0.309 4.659 4.350 0.000 0.000 0.339 84 E C -0.486 176.147 176.600 0.054 0.000 0.921 84 E CA -0.625 55.787 56.400 0.020 0.000 0.786 84 E CB 1.208 30.894 29.700 -0.022 0.000 1.363 84 E HN 0.679 nan 8.360 nan 0.000 0.401 85 R N 2.886 123.443 120.500 0.095 0.000 2.484 85 R HA 0.130 4.470 4.340 0.000 0.000 0.293 85 R C -0.344 175.979 176.300 0.038 0.000 1.023 85 R CA 0.556 56.694 56.100 0.063 0.000 1.037 85 R CB 0.532 30.868 30.300 0.060 0.000 0.951 85 R HN 0.468 nan 8.270 nan 0.000 0.418 86 T N 4.379 118.949 114.554 0.028 0.000 2.802 86 T HA 0.063 4.413 4.350 0.000 0.000 0.305 86 T C 0.024 174.738 174.700 0.023 0.000 1.053 86 T CA -0.254 61.860 62.100 0.023 0.000 1.058 86 T CB 0.523 69.402 68.868 0.019 0.000 0.988 86 T HN 0.442 nan 8.240 nan 0.000 0.539 87 K N 2.123 122.540 120.400 0.029 0.000 2.368 87 K HA 0.079 4.399 4.320 0.000 0.000 0.282 87 K C 0.209 176.830 176.600 0.036 0.000 1.035 87 K CA -0.026 56.283 56.287 0.037 0.000 0.973 87 K CB 0.434 32.968 32.500 0.056 0.000 0.957 87 K HN 0.568 nan 8.250 nan 0.000 0.474 88 E N 3.240 123.458 120.200 0.030 0.000 2.220 88 E HA -0.037 4.314 4.350 0.000 0.000 0.272 88 E C -0.401 176.233 176.600 0.055 0.000 1.099 88 E CA 0.111 56.529 56.400 0.030 0.000 0.907 88 E CB 0.353 30.060 29.700 0.012 0.000 1.022 88 E HN 0.253 nan 8.360 nan 0.000 0.428 89 K N 3.293 123.720 120.400 0.046 0.000 3.319 89 K HA -0.017 4.304 4.320 0.000 0.000 0.296 89 K C -0.140 176.492 176.600 0.055 0.000 0.916 89 K CA 0.366 56.682 56.287 0.049 0.000 1.103 89 K CB -0.196 32.325 32.500 0.035 0.000 1.142 89 K HN 0.462 nan 8.250 nan 0.000 0.416 90 E N 1.399 121.643 120.200 0.073 0.000 2.319 90 E HA 0.026 4.377 4.350 0.000 0.000 0.268 90 E C -0.588 176.069 176.600 0.095 0.000 1.050 90 E CA -0.829 55.618 56.400 0.079 0.000 0.878 90 E CB 0.716 30.468 29.700 0.086 0.000 1.066 90 E HN 0.218 nan 8.360 nan 0.000 0.406 91 D N 2.521 122.968 120.400 0.079 0.000 4.812 91 D HA -0.171 4.469 4.640 0.000 0.000 0.206 91 D C -0.160 176.182 176.300 0.071 0.000 1.283 91 D CA 0.959 54.999 54.000 0.067 0.000 0.795 91 D CB -0.038 40.800 40.800 0.064 0.000 1.274 91 D HN 0.165 nan 8.370 nan 0.000 0.710 92 K N 2.489 122.915 120.400 0.043 0.000 2.379 92 K HA 0.028 4.349 4.320 0.000 0.000 0.284 92 K C 1.056 177.646 176.600 -0.016 0.000 1.044 92 K CA 0.361 56.658 56.287 0.016 0.000 0.974 92 K CB -0.010 32.494 32.500 0.006 0.000 0.962 92 K HN 0.746 nan 8.250 nan 0.000 0.474 93 N N 0.556 119.219 118.700 -0.062 0.000 2.959 93 N HA -0.161 4.579 4.740 0.000 0.000 0.162 93 N C -1.155 174.302 175.510 -0.089 0.000 1.227 93 N CA 0.144 53.143 53.050 -0.086 0.000 1.276 93 N CB -1.235 37.224 38.487 -0.047 0.000 1.012 93 N HN 0.447 nan 8.380 nan 0.000 0.604 94 D N 2.036 122.415 120.400 -0.036 0.000 2.419 94 D HA 0.038 4.678 4.640 0.000 0.000 0.236 94 D C 0.060 176.319 176.300 -0.068 0.000 1.165 94 D CA 0.509 54.525 54.000 0.027 0.000 0.882 94 D CB 1.000 41.911 40.800 0.185 0.000 1.201 94 D HN 0.268 nan 8.370 nan 0.000 0.443 95 K N 1.578 121.983 120.400 0.009 0.000 2.211 95 K HA 0.143 4.464 4.320 0.000 0.000 0.275 95 K C -0.882 175.790 176.600 0.120 0.000 1.024 95 K CA -0.697 55.547 56.287 -0.073 0.000 0.887 95 K CB 0.577 32.995 32.500 -0.135 0.000 1.084 95 K HN 0.284 nan 8.250 nan 0.000 0.463 96 W N 5.370 126.595 121.300 -0.126 0.000 2.316 96 W HA 0.205 4.865 4.660 0.000 0.000 0.339 96 W C 1.028 177.480 176.519 -0.111 0.000 1.002 96 W CA -0.880 56.423 57.345 -0.071 0.000 1.465 96 W CB -0.104 29.337 29.460 -0.032 0.000 1.300 96 W HN 0.774 nan 8.180 nan 0.000 0.378 97 H N 1.186 120.376 119.070 0.199 0.000 2.333 97 H HA 0.065 4.621 4.556 0.000 0.000 0.302 97 H C 0.620 176.002 175.328 0.090 0.000 1.075 97 H CA 1.191 57.307 56.048 0.114 0.000 1.348 97 H CB 0.725 30.531 29.762 0.074 0.000 1.393 97 H HN 0.132 nan 8.280 nan 0.000 0.509 98 R N 0.364 120.979 120.500 0.191 0.000 2.548 98 R HA 0.382 4.723 4.340 0.000 0.000 0.280 98 R C -2.020 174.286 176.300 0.011 0.000 1.061 98 R CA -0.345 55.810 56.100 0.091 0.000 0.915 98 R CB 2.037 32.380 30.300 0.072 0.000 1.210 98 R HN -0.143 nan 8.270 nan 0.000 0.442 99 V N 4.654 124.556 119.914 -0.020 0.000 2.419 99 V HA 0.249 4.370 4.120 0.000 0.000 0.287 99 V C 0.089 176.142 176.094 -0.069 0.000 1.017 99 V CA -0.460 61.777 62.300 -0.105 0.000 0.844 99 V CB 1.483 33.192 31.823 -0.190 0.000 1.011 99 V HN 0.927 nan 8.190 nan 0.000 0.429 100 E N 2.878 123.038 120.200 -0.067 0.000 2.206 100 E HA 0.190 4.540 4.350 0.000 0.000 0.195 100 E C 0.384 176.950 176.600 -0.056 0.000 0.935 100 E CA -0.151 56.221 56.400 -0.046 0.000 0.875 100 E CB 0.422 30.103 29.700 -0.032 0.000 0.841 100 E HN 0.534 nan 8.360 nan 0.000 0.477 101 R N 1.711 122.167 120.500 -0.074 0.000 2.413 101 R HA 0.158 4.498 4.340 0.000 0.000 0.333 101 R C -0.295 175.955 176.300 -0.083 0.000 1.074 101 R CA 0.163 56.219 56.100 -0.072 0.000 0.982 101 R CB 0.313 30.565 30.300 -0.079 0.000 0.981 101 R HN -0.117 nan 8.270 nan 0.000 0.452 102 S N 2.087 117.754 115.700 -0.055 0.000 2.279 102 S HA 0.221 4.691 4.470 0.000 0.000 0.176 102 S C -0.754 173.835 174.600 -0.019 0.000 1.554 102 S CA -0.532 57.641 58.200 -0.045 0.000 1.242 102 S CB 0.634 63.812 63.200 -0.036 0.000 1.163 102 S HN 0.472 nan 8.310 nan 0.000 0.449 103 S N 1.938 117.633 115.700 -0.010 0.000 2.617 103 S HA 0.911 5.381 4.470 0.000 0.000 0.283 103 S C 0.578 175.208 174.600 0.050 0.000 1.189 103 S CA -0.453 57.759 58.200 0.019 0.000 1.036 103 S CB 1.621 64.836 63.200 0.025 0.000 1.014 103 S HN 0.868 nan 8.310 nan 0.000 0.522 104 G N 0.585 109.440 108.800 0.091 0.000 2.975 104 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 104 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 104 G C -1.177 173.831 174.900 0.180 0.000 1.334 104 G CA -0.775 44.388 45.100 0.104 0.000 0.843 104 G HN 0.643 nan 8.290 nan 0.000 0.548 105 K N -0.649 119.820 120.400 0.114 0.000 2.276 105 K HA 0.483 4.803 4.320 0.000 0.000 0.259 105 K C -0.976 175.732 176.600 0.180 0.000 1.001 105 K CA -0.095 56.233 56.287 0.067 0.000 0.927 105 K CB 0.304 32.803 32.500 -0.002 0.000 0.969 105 K HN 0.623 nan 8.250 nan 0.000 0.490 106 F N -0.353 119.596 119.950 -0.001 0.000 2.746 106 F HA 0.471 4.998 4.527 0.000 0.000 0.311 106 F C -2.121 173.675 175.800 -0.006 0.000 1.135 106 F CA -1.217 56.782 58.000 -0.003 0.000 0.954 106 F CB 0.895 39.897 39.000 0.004 0.000 1.276 106 F HN 0.169 nan 8.300 nan 0.000 0.440 107 V N 3.319 123.311 119.914 0.130 0.000 2.733 107 V HA 0.773 4.893 4.120 0.000 0.000 0.306 107 V C -1.471 174.701 176.094 0.130 0.000 1.084 107 V CA -0.451 61.873 62.300 0.039 0.000 0.905 107 V CB 2.095 33.890 31.823 -0.046 0.000 1.010 107 V HN 0.958 nan 8.190 nan 0.000 0.424 108 R N 5.437 126.015 120.500 0.130 0.000 2.686 108 R HA 0.685 5.025 4.340 0.000 0.000 0.286 108 R C -1.087 175.168 176.300 -0.074 0.000 0.969 108 R CA -0.782 55.331 56.100 0.022 0.000 0.898 108 R CB 2.804 33.181 30.300 0.128 0.000 1.183 108 R HN 0.730 nan 8.270 nan 0.000 0.456 109 R N 1.693 122.018 120.500 -0.292 0.000 2.673 109 R HA 0.536 4.876 4.340 0.000 0.000 0.281 109 R C -1.183 174.824 176.300 -0.489 0.000 0.991 109 R CA -0.647 55.312 56.100 -0.234 0.000 0.896 109 R CB 1.807 32.036 30.300 -0.119 0.000 1.201 109 R HN 0.327 nan 8.270 nan 0.000 0.457 110 F N 0.617 120.510 119.950 -0.095 0.000 2.551 110 F HA 0.457 4.984 4.527 0.000 0.000 0.316 110 F C 0.259 176.019 175.800 -0.067 0.000 1.089 110 F CA -0.933 57.028 58.000 -0.066 0.000 0.915 110 F CB 1.775 40.618 39.000 -0.262 0.000 1.186 110 F HN 0.188 nan 8.300 nan 0.000 0.456 111 R N 3.743 124.391 120.500 0.246 0.000 2.205 111 R HA 0.529 4.869 4.340 0.000 0.000 0.342 111 R C -0.963 175.492 176.300 0.259 0.000 1.058 111 R CA -0.387 55.827 56.100 0.189 0.000 0.904 111 R CB 0.228 30.629 30.300 0.168 0.000 1.089 111 R HN 0.744 nan 8.270 nan 0.000 0.471 112 L N 5.219 126.525 121.223 0.138 0.000 2.467 112 L HA 0.008 4.349 4.340 0.000 0.000 0.270 112 L C 1.495 178.485 176.870 0.201 0.000 1.205 112 L CA -0.189 54.742 54.840 0.153 0.000 0.828 112 L CB 0.588 42.703 42.059 0.093 0.000 1.101 112 L HN 0.686 nan 8.230 nan 0.000 0.479 113 L N 0.659 122.027 121.223 0.242 0.000 2.291 113 L HA 0.003 4.343 4.340 0.000 0.000 0.214 113 L C 0.591 177.567 176.870 0.177 0.000 1.120 113 L CA 0.746 55.714 54.840 0.213 0.000 0.799 113 L CB -0.542 41.667 42.059 0.250 0.000 0.925 113 L HN 0.734 nan 8.230 nan 0.000 0.446 114 E N -1.123 119.193 120.200 0.193 0.000 2.356 114 E HA 0.297 4.648 4.350 0.000 0.000 0.275 114 E C -1.437 175.232 176.600 0.114 0.000 0.904 114 E CA -0.970 55.511 56.400 0.136 0.000 0.757 114 E CB 1.278 31.057 29.700 0.131 0.000 1.232 114 E HN -0.175 nan 8.360 nan 0.000 0.442 115 D N 1.229 121.676 120.400 0.077 0.000 2.531 115 D HA 0.246 4.886 4.640 0.000 0.000 0.239 115 D C -0.485 175.849 176.300 0.057 0.000 1.144 115 D CA 0.696 54.729 54.000 0.056 0.000 0.869 115 D CB 0.847 41.671 40.800 0.039 0.000 1.160 115 D HN 0.590 nan 8.370 nan 0.000 0.484 116 A N 3.296 126.144 122.820 0.047 0.000 2.304 116 A HA 0.285 4.605 4.320 0.000 0.000 0.301 116 A C 0.140 177.737 177.584 0.022 0.000 1.132 116 A CA -0.667 51.395 52.037 0.042 0.000 0.819 116 A CB 0.583 19.602 19.000 0.033 0.000 1.094 116 A HN 0.484 nan 8.150 nan 0.000 0.492 117 K N 2.616 123.028 120.400 0.020 0.000 2.150 117 K HA 0.222 4.542 4.320 0.000 0.000 0.261 117 K C 0.760 177.362 176.600 0.003 0.000 1.127 117 K CA -0.294 56.000 56.287 0.011 0.000 0.989 117 K CB 0.491 32.998 32.500 0.011 0.000 1.475 117 K HN 0.493 nan 8.250 nan 0.000 0.391 118 V N 2.034 121.947 119.914 -0.003 0.000 2.418 118 V HA -0.324 3.796 4.120 0.000 0.000 0.258 118 V C 2.441 178.529 176.094 -0.011 0.000 1.088 118 V CA 2.209 64.502 62.300 -0.012 0.000 1.091 118 V CB -0.551 31.263 31.823 -0.015 0.000 0.669 118 V HN 0.771 nan 8.190 nan 0.000 0.461 119 E N 0.191 120.387 120.200 -0.006 0.000 2.482 119 E HA -0.177 4.173 4.350 0.000 0.000 0.196 119 E C 1.531 178.128 176.600 -0.004 0.000 1.047 119 E CA 1.022 57.419 56.400 -0.006 0.000 0.869 119 E CB -0.108 29.590 29.700 -0.004 0.000 0.836 119 E HN 0.744 nan 8.360 nan 0.000 0.520 120 E N 0.469 120.668 120.200 -0.002 0.000 2.476 120 E HA 0.129 4.479 4.350 0.000 0.000 0.199 120 E C -0.148 176.452 176.600 0.000 0.000 1.021 120 E CA -0.139 56.261 56.400 0.000 0.000 0.907 120 E CB 1.081 30.783 29.700 0.004 0.000 0.974 120 E HN -0.016 nan 8.360 nan 0.000 0.489 121 V N 3.175 123.085 119.914 -0.006 0.000 2.479 121 V HA 0.025 4.145 4.120 0.000 0.000 0.281 121 V C 0.286 176.372 176.094 -0.013 0.000 1.031 121 V CA 0.240 62.533 62.300 -0.012 0.000 1.038 121 V CB 0.578 32.383 31.823 -0.031 0.000 0.981 121 V HN 0.039 nan 8.190 nan 0.000 0.478 122 K N 3.878 124.274 120.400 -0.006 0.000 2.164 122 K HA 0.824 5.144 4.320 0.000 0.000 0.258 122 K C -0.395 176.201 176.600 -0.007 0.000 0.951 122 K CA -0.385 55.899 56.287 -0.004 0.000 0.844 122 K CB 2.238 34.740 32.500 0.004 0.000 1.099 122 K HN 0.723 nan 8.250 nan 0.000 0.435 123 A N 1.388 124.203 122.820 -0.008 0.000 2.375 123 A HA 0.710 5.030 4.320 0.000 0.000 0.295 123 A C -0.377 177.207 177.584 -0.000 0.000 1.066 123 A CA -0.591 51.441 52.037 -0.008 0.000 0.722 123 A CB 1.540 20.527 19.000 -0.020 0.000 1.206 123 A HN 0.641 nan 8.150 nan 0.000 0.435 124 G N 0.533 109.337 108.800 0.007 0.000 2.571 124 G HA2 0.607 4.567 3.960 0.000 0.000 0.304 124 G HA3 0.607 4.567 3.960 0.000 0.000 0.304 124 G C -1.733 173.176 174.900 0.014 0.000 1.314 124 G CA -0.516 44.590 45.100 0.009 0.000 0.975 124 G HN 0.861 nan 8.290 nan 0.000 0.485 125 L N 0.833 122.064 121.223 0.014 0.000 2.325 125 L HA 0.797 5.137 4.340 0.000 0.000 0.281 125 L C -0.358 176.520 176.870 0.014 0.000 1.004 125 L CA -0.696 54.155 54.840 0.017 0.000 0.823 125 L CB 1.614 43.685 42.059 0.020 0.000 1.236 125 L HN 0.696 nan 8.230 nan 0.000 0.415 126 E N 4.141 124.349 120.200 0.015 0.000 2.347 126 E HA 0.278 4.629 4.350 0.000 0.000 0.285 126 E C -0.797 175.809 176.600 0.011 0.000 0.925 126 E CA -0.534 55.872 56.400 0.011 0.000 0.779 126 E CB 0.954 30.660 29.700 0.010 0.000 1.233 126 E HN 0.666 nan 8.360 nan 0.000 0.414 127 N N 2.857 121.563 118.700 0.009 0.000 2.727 127 N HA -0.245 4.496 4.740 0.000 0.000 0.249 127 N C 0.603 176.117 175.510 0.007 0.000 1.048 127 N CA 1.602 54.656 53.050 0.007 0.000 0.714 127 N CB -1.168 37.322 38.487 0.005 0.000 0.959 127 N HN 1.031 nan 8.380 nan 0.000 0.544 128 G N -2.408 106.398 108.800 0.009 0.000 2.189 128 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 128 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 128 G C 0.033 174.940 174.900 0.012 0.000 0.975 128 G CA 0.515 45.621 45.100 0.010 0.000 0.644 128 G HN 0.480 nan 8.290 nan 0.000 0.537 129 V N 1.268 121.190 119.914 0.014 0.000 2.378 129 V HA 0.651 4.771 4.120 0.000 0.000 0.288 129 V C 0.279 176.388 176.094 0.025 0.000 1.016 129 V CA -0.860 61.450 62.300 0.018 0.000 0.840 129 V CB 1.585 33.417 31.823 0.015 0.000 0.994 129 V HN 0.436 nan 8.190 nan 0.000 0.431 130 L N 5.381 126.624 121.223 0.033 0.000 2.326 130 L HA 0.666 5.007 4.340 0.000 0.000 0.278 130 L C 0.205 177.098 176.870 0.038 0.000 1.092 130 L CA 1.060 55.922 54.840 0.038 0.000 0.810 130 L CB 1.506 43.597 42.059 0.054 0.000 1.153 130 L HN 0.728 nan 8.230 nan 0.000 0.439 131 T N 4.576 119.149 114.554 0.032 0.000 2.881 131 T HA 0.559 4.909 4.350 0.000 0.000 0.291 131 T C -1.029 173.690 174.700 0.032 0.000 0.990 131 T CA -0.401 61.723 62.100 0.039 0.000 0.976 131 T CB 1.396 70.284 68.868 0.033 0.000 0.970 131 T HN 0.335 nan 8.240 nan 0.000 0.438 132 V N 3.835 123.779 119.914 0.050 0.000 2.350 132 V HA 0.460 4.580 4.120 0.000 0.000 0.285 132 V C 0.136 176.283 176.094 0.089 0.000 1.014 132 V CA -0.713 61.595 62.300 0.014 0.000 0.831 132 V CB 1.589 33.343 31.823 -0.115 0.000 1.000 132 V HN 0.950 nan 8.190 nan 0.000 0.433 133 T N 4.581 119.171 114.554 0.060 0.000 2.767 133 T HA 0.542 4.893 4.350 0.000 0.000 0.284 133 T C -0.224 174.519 174.700 0.072 0.000 0.973 133 T CA -0.349 61.803 62.100 0.086 0.000 0.996 133 T CB 1.554 70.453 68.868 0.052 0.000 0.927 133 T HN 0.337 nan 8.240 nan 0.000 0.456 134 V N 6.694 126.683 119.914 0.125 0.000 2.304 134 V HA 0.308 4.428 4.120 0.000 0.000 0.278 134 V C -2.383 173.752 176.094 0.070 0.000 1.018 134 V CA -2.258 60.105 62.300 0.105 0.000 0.814 134 V CB 1.104 33.032 31.823 0.177 0.000 1.021 134 V HN 0.672 nan 8.190 nan 0.000 0.440 135 P HA 0.183 nan 4.420 nan 0.000 0.267 135 P C -0.156 177.136 177.300 -0.014 0.000 1.209 135 P CA 0.183 63.282 63.100 -0.002 0.000 0.763 135 P CB 0.608 32.310 31.700 0.003 0.000 0.816 136 K N 0.000 120.364 120.400 -0.059 0.000 2.780 136 K HA 0.000 4.320 4.320 0.000 0.000 0.191 136 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 136 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543