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 1frm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCAPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.686 177.584 0.170 0.000 1.274 1 A CA 0.000 52.131 52.037 0.157 0.000 0.836 1 A CB 0.000 19.055 19.000 0.092 0.000 0.831 2 F N 0.542 120.504 119.950 0.020 0.000 2.432 2 F HA 0.688 5.210 4.527 -0.010 0.000 0.329 2 F C 0.382 176.213 175.800 0.052 0.000 1.076 2 F CA -0.489 57.538 58.000 0.046 0.000 1.018 2 F CB 2.161 41.181 39.000 0.033 0.000 1.201 2 F HN 0.379 nan 8.300 nan 0.000 0.489 3 V N 3.089 123.126 119.914 0.206 0.000 2.588 3 V HA 0.415 4.530 4.120 -0.009 0.000 0.304 3 V C -0.746 175.492 176.094 0.240 0.000 1.042 3 V CA -0.969 61.445 62.300 0.190 0.000 0.877 3 V CB 1.936 33.855 31.823 0.159 0.000 0.996 3 V HN 0.443 nan 8.190 nan 0.000 0.425 4 V N 4.587 124.632 119.914 0.218 0.000 2.498 4 V HA 0.508 4.623 4.120 -0.009 0.000 0.279 4 V C 0.765 177.008 176.094 0.248 0.000 1.048 4 V CA 0.090 62.522 62.300 0.220 0.000 0.967 4 V CB 1.467 33.345 31.823 0.091 0.000 0.988 4 V HN 1.112 nan 8.190 nan 0.000 0.473 5 T N -0.003 114.616 114.554 0.108 0.000 2.797 5 T HA 0.283 4.628 4.350 -0.009 0.000 0.267 5 T C 0.940 175.335 174.700 -0.510 0.000 0.986 5 T CA 0.111 61.927 62.100 -0.472 0.000 0.999 5 T CB 0.737 69.418 68.868 -0.311 0.000 1.508 5 T HN 0.505 nan 8.240 nan 0.000 0.595 6 D N 0.246 120.144 120.400 -0.836 0.000 2.133 6 D HA -0.165 4.470 4.640 -0.009 0.000 0.195 6 D C 1.847 178.131 176.300 -0.027 0.000 0.997 6 D CA 1.267 55.048 54.000 -0.364 0.000 0.840 6 D CB -0.273 40.448 40.800 -0.131 0.000 0.947 6 D HN 0.518 nan 8.370 nan 0.000 0.452 7 N N -0.750 117.979 118.700 0.049 0.000 2.512 7 N HA -0.093 4.642 4.740 -0.009 0.000 0.183 7 N C 1.436 177.051 175.510 0.174 0.000 1.073 7 N CA 0.380 53.507 53.050 0.129 0.000 0.911 7 N CB -0.448 38.124 38.487 0.143 0.000 0.964 7 N HN 0.333 nan 8.380 nan 0.000 0.447 8 C N 0.022 119.457 119.300 0.224 0.000 2.440 8 C HA 0.160 4.615 4.460 -0.009 0.000 0.278 8 C C 1.029 176.179 174.990 0.267 0.000 1.295 8 C CA -0.355 58.834 59.018 0.285 0.000 1.738 8 C CB -1.079 26.896 27.740 0.391 0.000 1.987 8 C HN 0.320 nan 8.230 nan 0.000 0.492 9 I N 2.481 123.204 120.570 0.255 0.000 2.741 9 I HA 0.014 4.179 4.170 -0.009 0.000 0.288 9 I C 1.052 177.147 176.117 -0.037 0.000 1.192 9 I CA 0.836 62.200 61.300 0.108 0.000 1.426 9 I CB 0.232 38.201 38.000 -0.052 0.000 1.367 9 I HN 0.442 nan 8.210 nan 0.000 0.563 10 K N 2.511 122.840 120.400 -0.119 0.000 3.407 10 K HA -0.222 4.092 4.320 -0.009 0.000 0.312 10 K C 0.487 176.980 176.600 -0.178 0.000 1.302 10 K CA 0.813 56.930 56.287 -0.284 0.000 0.931 10 K CB -1.869 30.166 32.500 -0.776 0.000 1.257 10 K HN 0.765 nan 8.250 nan 0.000 0.454 11 C N 0.029 119.251 119.300 -0.130 0.000 2.503 11 C HA 0.113 4.568 4.460 -0.009 0.000 0.344 11 C C 0.988 175.739 174.990 -0.400 0.000 1.610 11 C CA 0.196 59.034 59.018 -0.299 0.000 2.351 11 C CB 0.115 27.750 27.740 -0.176 0.000 2.044 11 C HN 0.581 nan 8.230 nan 0.000 0.680 12 K N 0.418 120.711 120.400 -0.179 0.000 4.040 12 K HA -0.239 4.075 4.320 -0.009 0.000 0.279 12 K C -0.125 176.392 176.600 -0.139 0.000 0.890 12 K CA 0.135 56.364 56.287 -0.096 0.000 0.782 12 K CB -1.116 31.342 32.500 -0.071 0.000 1.613 12 K HN 0.703 nan 8.250 nan 0.000 0.440 13 Y N 0.244 120.531 120.300 -0.022 0.000 2.293 13 Y HA -0.195 4.350 4.550 -0.009 0.000 0.291 13 Y C 2.211 178.066 175.900 -0.075 0.000 1.137 13 Y CA 1.748 59.825 58.100 -0.040 0.000 1.202 13 Y CB 0.012 38.451 38.460 -0.034 0.000 0.990 13 Y HN 0.768 nan 8.280 nan 0.000 0.537 14 T N -3.985 110.595 114.554 0.044 0.000 7.366 14 T HA -0.349 3.996 4.350 -0.009 0.000 0.298 14 T C 0.847 175.469 174.700 -0.130 0.000 2.046 14 T CA 1.023 63.068 62.100 -0.092 0.000 3.126 14 T CB -1.986 66.821 68.868 -0.101 0.000 2.130 14 T HN 0.433 nan 8.240 nan 0.000 1.215 15 D N 0.994 121.351 120.400 -0.071 0.000 2.228 15 D HA -0.139 4.496 4.640 -0.009 0.000 0.203 15 D C 2.546 178.744 176.300 -0.171 0.000 0.988 15 D CA 1.817 55.755 54.000 -0.103 0.000 0.864 15 D CB -0.651 40.094 40.800 -0.091 0.000 0.928 15 D HN 1.016 nan 8.370 nan 0.000 0.469 16 C N 0.310 119.457 119.300 -0.255 0.000 2.422 16 C HA -0.045 4.410 4.460 -0.009 0.000 0.279 16 C C 2.834 177.511 174.990 -0.522 0.000 1.305 16 C CA 0.579 59.375 59.018 -0.370 0.000 1.757 16 C CB -1.500 25.941 27.740 -0.498 0.000 1.962 16 C HN 0.261 nan 8.230 nan 0.000 0.499 17 V N -0.215 119.333 119.914 -0.610 0.000 2.970 17 V HA -0.057 4.058 4.120 -0.009 0.000 0.260 17 V C 2.350 178.341 176.094 -0.173 0.000 1.100 17 V CA 2.202 64.235 62.300 -0.444 0.000 1.122 17 V CB -1.020 30.602 31.823 -0.336 0.000 0.721 17 V HN 0.517 nan 8.190 nan 0.000 0.483 18 E N 0.475 120.588 120.200 -0.147 0.000 2.110 18 E HA -0.124 4.221 4.350 -0.009 0.000 0.193 18 E C 1.978 178.546 176.600 -0.053 0.000 0.988 18 E CA 1.682 58.032 56.400 -0.083 0.000 0.804 18 E CB -0.177 29.478 29.700 -0.075 0.000 0.745 18 E HN 0.492 nan 8.360 nan 0.000 0.458 19 V N -0.336 119.546 119.914 -0.052 0.000 3.649 19 V HA 0.065 4.179 4.120 -0.009 0.000 0.275 19 V C 0.252 176.347 176.094 0.002 0.000 1.281 19 V CA -0.046 62.236 62.300 -0.030 0.000 1.143 19 V CB 0.058 31.855 31.823 -0.043 0.000 0.892 19 V HN 0.339 nan 8.190 nan 0.000 0.441 20 C N 3.647 122.976 119.300 0.047 0.000 2.555 20 C HA 0.322 4.777 4.460 -0.009 0.000 0.385 20 C C 0.138 175.153 174.990 0.042 0.000 1.296 20 C CA -1.055 58.022 59.018 0.099 0.000 1.757 20 C CB 0.538 28.437 27.740 0.265 0.000 2.445 20 C HN 0.489 nan 8.230 nan 0.000 0.571 21 P HA -0.066 nan 4.420 nan 0.000 0.222 21 P C 0.880 178.184 177.300 0.007 0.000 1.153 21 P CA 1.555 64.657 63.100 0.003 0.000 0.798 21 P CB -0.107 31.588 31.700 -0.008 0.000 0.796 22 V N -4.717 115.203 119.914 0.011 0.000 3.483 22 V HA 0.293 4.408 4.120 -0.009 0.000 0.301 22 V C -0.251 175.849 176.094 0.009 0.000 1.389 22 V CA -0.323 61.980 62.300 0.005 0.000 1.101 22 V CB -1.163 30.658 31.823 -0.003 0.000 0.971 22 V HN -0.094 nan 8.190 nan 0.000 0.434 23 D N 1.516 121.934 120.400 0.030 0.000 2.803 23 D HA -0.192 4.443 4.640 -0.009 0.000 0.233 23 D C 0.671 176.968 176.300 -0.005 0.000 1.182 23 D CA 1.308 55.328 54.000 0.032 0.000 0.726 23 D CB -1.232 39.562 40.800 -0.010 0.000 0.987 23 D HN 0.954 nan 8.370 nan 0.000 0.412 24 C N -0.770 118.535 119.300 0.008 0.000 2.548 24 C HA 0.552 5.007 4.460 -0.009 0.000 0.297 24 C C 0.461 175.417 174.990 -0.055 0.000 1.422 24 C CA -1.119 57.910 59.018 0.017 0.000 1.785 24 C CB -1.432 26.328 27.740 0.033 0.000 2.593 24 C HN 0.150 nan 8.230 nan 0.000 0.545 25 F N 1.140 121.051 119.950 -0.065 0.000 2.421 25 F HA 0.641 5.164 4.527 -0.008 0.000 0.337 25 F C 0.016 175.676 175.800 -0.233 0.000 1.105 25 F CA -0.324 57.670 58.000 -0.010 0.000 1.049 25 F CB 0.953 39.929 39.000 -0.041 0.000 1.139 25 F HN 0.179 nan 8.300 nan 0.000 0.479 26 Y N 0.731 121.194 120.300 0.272 0.000 2.442 26 Y HA 0.321 4.870 4.550 -0.002 0.000 0.344 26 Y C -0.340 175.718 175.900 0.263 0.000 0.976 26 Y CA -1.203 57.054 58.100 0.262 0.000 1.040 26 Y CB 1.809 40.451 38.460 0.303 0.000 1.228 26 Y HN 0.477 nan 8.280 nan 0.000 0.451 27 E N 1.599 121.917 120.200 0.196 0.000 2.156 27 E HA 0.599 4.943 4.350 -0.009 0.000 0.279 27 E C -0.403 175.799 176.600 -0.663 0.000 0.965 27 E CA -0.435 55.891 56.400 -0.124 0.000 0.789 27 E CB 0.984 30.615 29.700 -0.115 0.000 1.098 27 E HN 0.910 nan 8.360 nan 0.000 0.397 28 G N 3.631 111.722 108.800 -1.181 0.000 2.644 28 G HA2 0.319 4.274 3.960 -0.009 0.000 0.307 28 G HA3 0.319 4.274 3.960 -0.009 0.000 0.307 28 G C -2.108 172.379 174.900 -0.688 0.000 1.250 28 G CA -1.386 42.629 45.100 -1.807 0.000 0.996 28 G HN 0.371 nan 8.290 nan 0.000 0.489 29 P HA -0.080 nan 4.420 nan 0.000 0.216 29 P C 0.716 177.940 177.300 -0.127 0.000 1.153 29 P CA 1.581 64.564 63.100 -0.194 0.000 0.858 29 P CB 0.248 31.889 31.700 -0.100 0.000 0.789 30 N N -3.241 115.423 118.700 -0.059 0.000 2.475 30 N HA 0.161 4.896 4.740 -0.009 0.000 0.272 30 N C -0.786 174.823 175.510 0.166 0.000 1.482 30 N CA -0.495 52.554 53.050 -0.002 0.000 0.863 30 N CB -0.416 38.045 38.487 -0.043 0.000 1.400 30 N HN 0.019 nan 8.380 nan 0.000 0.489 31 F N -0.078 119.844 119.950 -0.047 0.000 2.725 31 F HA 0.607 5.127 4.527 -0.011 0.000 0.309 31 F C -2.261 173.609 175.800 0.115 0.000 1.132 31 F CA -1.098 56.962 58.000 0.099 0.000 0.957 31 F CB 0.854 40.015 39.000 0.268 0.000 1.286 31 F HN -0.114 nan 8.300 nan 0.000 0.440 32 L N 4.318 125.365 121.223 -0.292 0.000 2.330 32 L HA 0.878 5.213 4.340 -0.009 0.000 0.271 32 L C -0.763 175.900 176.870 -0.346 0.000 1.013 32 L CA -0.839 53.913 54.840 -0.147 0.000 0.816 32 L CB 2.040 44.113 42.059 0.023 0.000 1.287 32 L HN 0.565 nan 8.230 nan 0.000 0.435 33 V N -0.125 119.837 119.914 0.080 0.000 3.001 33 V HA 0.655 4.770 4.120 -0.009 0.000 0.314 33 V C -0.419 175.739 176.094 0.107 0.000 1.099 33 V CA -0.835 61.489 62.300 0.041 0.000 0.989 33 V CB 2.001 33.885 31.823 0.102 0.000 1.040 33 V HN 0.536 nan 8.190 nan 0.000 0.434 34 I N 2.351 122.910 120.570 -0.018 0.000 2.377 34 I HA 0.375 4.540 4.170 -0.009 0.000 0.293 34 I C -0.289 175.845 176.117 0.028 0.000 0.987 34 I CA -0.573 60.635 61.300 -0.153 0.000 1.185 34 I CB 1.227 39.088 38.000 -0.232 0.000 1.341 34 I HN 0.777 nan 8.210 nan 0.000 0.455 35 H N 9.122 128.205 119.070 0.022 0.000 2.878 35 H HA 0.177 4.726 4.556 -0.011 0.000 0.290 35 H C -1.797 173.521 175.328 -0.018 0.000 1.065 35 H CA -2.224 53.812 56.048 -0.020 0.000 1.477 35 H CB 1.347 31.108 29.762 -0.001 0.000 1.484 35 H HN 0.370 nan 8.280 nan 0.000 0.504 36 P HA -0.129 nan 4.420 nan 0.000 0.220 36 P C 0.503 177.904 177.300 0.167 0.000 1.148 36 P CA 0.897 64.077 63.100 0.133 0.000 0.803 36 P CB 0.704 32.429 31.700 0.043 0.000 0.782 37 D N 0.308 120.875 120.400 0.278 0.000 2.194 37 D HA -0.075 4.560 4.640 -0.009 0.000 0.204 37 D C 1.932 178.240 176.300 0.012 0.000 0.964 37 D CA 0.933 55.003 54.000 0.116 0.000 0.846 37 D CB -0.255 40.605 40.800 0.099 0.000 0.962 37 D HN 0.388 nan 8.370 nan 0.000 0.490 38 E N 0.002 120.178 120.200 -0.040 0.000 2.170 38 E HA -0.006 4.339 4.350 -0.009 0.000 0.191 38 E C 0.872 177.471 176.600 -0.001 0.000 0.981 38 E CA -0.088 56.275 56.400 -0.063 0.000 0.830 38 E CB 0.201 29.828 29.700 -0.121 0.000 0.775 38 E HN 0.089 nan 8.360 nan 0.000 0.470 39 C N 1.921 121.240 119.300 0.032 0.000 2.611 39 C HA 0.023 4.478 4.460 -0.009 0.000 0.416 39 C C 1.630 176.642 174.990 0.037 0.000 1.366 39 C CA -0.283 58.750 59.018 0.025 0.000 1.761 39 C CB -0.633 27.143 27.740 0.061 0.000 2.619 39 C HN 0.474 nan 8.230 nan 0.000 0.606 40 I N 1.587 122.168 120.570 0.018 0.000 3.904 40 I HA 0.294 4.458 4.170 -0.009 0.000 0.333 40 I C 0.435 176.578 176.117 0.044 0.000 1.361 40 I CA 0.071 61.386 61.300 0.026 0.000 1.116 40 I CB -0.492 37.511 38.000 0.006 0.000 1.028 40 I HN 0.601 nan 8.210 nan 0.000 0.398 41 D N 1.712 122.159 120.400 0.078 0.000 2.811 41 D HA -0.232 4.403 4.640 -0.009 0.000 0.231 41 D C 1.544 177.846 176.300 0.004 0.000 1.157 41 D CA 1.215 55.309 54.000 0.157 0.000 0.716 41 D CB -1.263 39.699 40.800 0.271 0.000 1.077 41 D HN 0.838 nan 8.370 nan 0.000 0.428 42 C N -1.373 117.862 119.300 -0.108 0.000 2.449 42 C HA 0.435 4.890 4.460 -0.009 0.000 0.283 42 C C 2.072 176.936 174.990 -0.210 0.000 1.453 42 C CA 0.807 59.758 59.018 -0.113 0.000 1.779 42 C CB -0.623 27.061 27.740 -0.094 0.000 1.779 42 C HN 0.922 nan 8.230 nan 0.000 0.546 43 A N -0.324 122.175 122.820 -0.536 0.000 2.910 43 A HA -0.231 4.084 4.320 -0.009 0.000 0.267 43 A C 1.085 178.451 177.584 -0.363 0.000 1.310 43 A CA 1.348 52.962 52.037 -0.704 0.000 0.934 43 A CB -2.112 16.788 19.000 -0.168 0.000 1.057 43 A HN 0.682 nan 8.150 nan 0.000 0.742 44 L N -0.457 120.610 121.223 -0.260 0.000 2.291 44 L HA -0.105 4.230 4.340 -0.009 0.000 0.214 44 L C 2.672 179.478 176.870 -0.108 0.000 1.120 44 L CA 2.316 57.074 54.840 -0.137 0.000 0.799 44 L CB -0.750 41.252 42.059 -0.094 0.000 0.925 44 L HN 1.013 nan 8.230 nan 0.000 0.446 45 C N -3.276 115.952 119.300 -0.120 0.000 2.485 45 C HA 0.240 4.695 4.460 -0.009 0.000 0.278 45 C C 2.841 177.820 174.990 -0.019 0.000 1.356 45 C CA -0.105 58.901 59.018 -0.021 0.000 1.747 45 C CB -1.362 26.474 27.740 0.160 0.000 2.001 45 C HN 0.425 nan 8.230 nan 0.000 0.501 46 A N 2.797 125.595 122.820 -0.036 0.000 1.908 46 A HA -0.035 4.279 4.320 -0.009 0.000 0.218 46 A C 0.360 177.921 177.584 -0.038 0.000 1.181 46 A CA 2.078 54.120 52.037 0.008 0.000 0.627 46 A CB -1.780 17.278 19.000 0.096 0.000 0.818 46 A HN 0.558 nan 8.150 nan 0.000 0.445 47 P HA -0.062 nan 4.420 nan 0.000 0.223 47 P C 0.961 178.223 177.300 -0.063 0.000 1.151 47 P CA 0.797 63.867 63.100 -0.050 0.000 0.787 47 P CB 0.101 31.776 31.700 -0.041 0.000 0.788 48 E N -1.270 118.890 120.200 -0.065 0.000 2.435 48 E HA -0.030 4.315 4.350 -0.009 0.000 0.195 48 E C 0.494 177.034 176.600 -0.099 0.000 1.029 48 E CA 0.113 56.464 56.400 -0.081 0.000 0.865 48 E CB -0.856 28.794 29.700 -0.083 0.000 0.833 48 E HN 0.167 nan 8.360 nan 0.000 0.510 49 C N 2.944 122.196 119.300 -0.081 0.000 2.624 49 C HA 0.128 4.583 4.460 -0.009 0.000 0.397 49 C C -1.106 173.798 174.990 -0.143 0.000 1.331 49 C CA -1.542 57.428 59.018 -0.080 0.000 1.716 49 C CB 0.191 27.918 27.740 -0.021 0.000 2.452 49 C HN 0.100 nan 8.230 nan 0.000 0.586 50 P HA -0.019 nan 4.420 nan 0.000 0.217 50 P C 1.125 178.310 177.300 -0.192 0.000 1.151 50 P CA 1.534 64.393 63.100 -0.402 0.000 0.828 50 P CB 0.056 31.179 31.700 -0.962 0.000 0.788 51 A N -0.776 122.030 122.820 -0.023 0.000 2.235 51 A HA -0.072 4.243 4.320 -0.009 0.000 0.208 51 A C 0.736 178.363 177.584 0.071 0.000 1.172 51 A CA 0.347 52.466 52.037 0.136 0.000 0.786 51 A CB -0.967 18.212 19.000 0.298 0.000 0.804 51 A HN 0.032 nan 8.150 nan 0.000 0.479 52 Q N -2.059 117.740 119.800 -0.002 0.000 2.395 52 Q HA -0.288 4.047 4.340 -0.009 0.000 0.326 52 Q C 0.983 176.950 176.000 -0.056 0.000 1.302 52 Q CA 0.821 56.591 55.803 -0.055 0.000 0.949 52 Q CB -2.091 26.617 28.738 -0.049 0.000 1.204 52 Q HN 0.838 nan 8.270 nan 0.000 0.444 53 A N -0.761 122.069 122.820 0.017 0.000 2.238 53 A HA 0.224 4.539 4.320 -0.009 0.000 0.210 53 A C 0.910 178.544 177.584 0.083 0.000 1.179 53 A CA -0.024 52.083 52.037 0.117 0.000 0.827 53 A CB 0.539 19.637 19.000 0.164 0.000 0.856 53 A HN 0.380 nan 8.150 nan 0.000 0.488 54 I N 0.165 120.690 120.570 -0.074 0.000 2.385 54 I HA 0.450 4.614 4.170 -0.009 0.000 0.294 54 I C -0.999 174.992 176.117 -0.210 0.000 0.988 54 I CA -0.335 60.985 61.300 0.034 0.000 1.265 54 I CB 1.228 39.324 38.000 0.160 0.000 1.388 54 I HN 0.107 nan 8.210 nan 0.000 0.480 55 F N 2.989 123.014 119.950 0.126 0.000 2.588 55 F HA 0.306 4.828 4.527 -0.009 0.000 0.310 55 F C 0.456 176.052 175.800 -0.339 0.000 1.082 55 F CA -0.761 57.225 58.000 -0.024 0.000 0.929 55 F CB 1.894 40.864 39.000 -0.050 0.000 1.254 55 F HN 0.251 nan 8.300 nan 0.000 0.455 56 S N 1.145 116.517 115.700 -0.546 0.000 2.560 56 S HA -0.010 4.455 4.470 -0.009 0.000 0.284 56 S C 1.373 175.762 174.600 -0.351 0.000 1.327 56 S CA -0.094 57.479 58.200 -1.044 0.000 1.055 56 S CB 0.595 63.353 63.200 -0.737 0.000 0.868 56 S HN 0.861 nan 8.310 nan 0.000 0.506 57 E N 2.402 122.427 120.200 -0.293 0.000 2.114 57 E HA -0.271 4.074 4.350 -0.009 0.000 0.199 57 E C 0.891 177.444 176.600 -0.078 0.000 1.008 57 E CA 2.173 58.508 56.400 -0.108 0.000 0.810 57 E CB -0.202 29.451 29.700 -0.078 0.000 0.739 57 E HN 0.941 nan 8.360 nan 0.000 0.456 58 D N -1.044 119.300 120.400 -0.093 0.000 2.349 58 D HA -0.056 4.578 4.640 -0.009 0.000 0.224 58 D C 0.652 176.925 176.300 -0.044 0.000 1.029 58 D CA 0.421 54.387 54.000 -0.057 0.000 0.879 58 D CB 0.168 40.940 40.800 -0.047 0.000 0.906 58 D HN 0.266 nan 8.370 nan 0.000 0.528 59 E N -0.071 120.104 120.200 -0.042 0.000 2.714 59 E HA 0.138 4.483 4.350 -0.009 0.000 0.219 59 E C -0.403 176.149 176.600 -0.080 0.000 0.979 59 E CA -0.260 56.140 56.400 0.000 0.000 1.092 59 E CB 1.412 31.165 29.700 0.089 0.000 1.049 59 E HN 0.066 nan 8.360 nan 0.000 0.487 60 V N 3.882 123.710 119.914 -0.144 0.000 2.540 60 V HA 0.011 4.126 4.120 -0.009 0.000 0.297 60 V C -1.981 173.917 176.094 -0.326 0.000 1.024 60 V CA -0.896 61.211 62.300 -0.323 0.000 1.105 60 V CB 0.072 31.823 31.823 -0.120 0.000 0.938 60 V HN 0.050 nan 8.190 nan 0.000 0.482 61 P HA -0.008 nan 4.420 nan 0.000 0.267 61 P C 0.968 178.186 177.300 -0.135 0.000 1.201 61 P CA -0.033 62.911 63.100 -0.259 0.000 0.775 61 P CB 0.534 32.066 31.700 -0.280 0.000 0.854 62 E N 2.175 122.328 120.200 -0.079 0.000 2.085 62 E HA -0.244 4.101 4.350 -0.009 0.000 0.194 62 E C 0.801 177.387 176.600 -0.023 0.000 0.994 62 E CA 1.687 58.061 56.400 -0.043 0.000 0.801 62 E CB -0.300 29.383 29.700 -0.030 0.000 0.743 62 E HN 0.517 nan 8.360 nan 0.000 0.453 63 D N -0.962 119.427 120.400 -0.019 0.000 2.324 63 D HA -0.096 4.539 4.640 -0.009 0.000 0.235 63 D C 1.251 177.579 176.300 0.047 0.000 1.095 63 D CA 0.192 54.198 54.000 0.010 0.000 0.871 63 D CB -0.192 40.616 40.800 0.013 0.000 0.906 63 D HN 0.252 nan 8.370 nan 0.000 0.522 64 M N -0.289 119.340 119.600 0.048 0.000 2.504 64 M HA 0.100 4.574 4.480 -0.009 0.000 0.370 64 M C 1.054 177.487 176.300 0.221 0.000 1.110 64 M CA -0.326 55.093 55.300 0.198 0.000 0.938 64 M CB 0.994 33.639 32.600 0.075 0.000 1.460 64 M HN -0.202 nan 8.290 nan 0.000 0.535 65 Q N 1.054 120.901 119.800 0.078 0.000 2.234 65 Q HA -0.191 4.144 4.340 -0.009 0.000 0.206 65 Q C 1.282 177.303 176.000 0.035 0.000 0.980 65 Q CA 1.636 57.464 55.803 0.041 0.000 0.869 65 Q CB -0.102 28.635 28.738 -0.000 0.000 0.912 65 Q HN 0.580 nan 8.270 nan 0.000 0.436 66 E N -0.110 120.084 120.200 -0.011 0.000 2.153 66 E HA -0.145 4.200 4.350 -0.009 0.000 0.194 66 E C 1.586 178.084 176.600 -0.170 0.000 0.988 66 E CA 0.788 57.105 56.400 -0.139 0.000 0.811 66 E CB -0.826 28.696 29.700 -0.296 0.000 0.746 66 E HN 0.331 nan 8.360 nan 0.000 0.466 67 F N 0.557 120.515 119.950 0.012 0.000 2.365 67 F HA 0.007 4.530 4.527 -0.007 0.000 0.300 67 F C 1.899 177.734 175.800 0.059 0.000 1.090 67 F CA 0.596 58.636 58.000 0.066 0.000 1.408 67 F CB -0.277 38.793 39.000 0.117 0.000 1.060 67 F HN -0.027 nan 8.300 nan 0.000 0.534 68 I N -0.472 120.197 120.570 0.166 0.000 2.142 68 I HA -0.320 3.844 4.170 -0.009 0.000 0.240 68 I C 2.590 178.730 176.117 0.039 0.000 1.078 68 I CA 1.556 62.912 61.300 0.093 0.000 1.343 68 I CB -0.513 37.515 38.000 0.046 0.000 1.046 68 I HN 0.153 nan 8.210 nan 0.000 0.405 69 Q N 0.791 120.588 119.800 -0.006 0.000 2.172 69 Q HA -0.144 4.191 4.340 -0.009 0.000 0.200 69 Q C 2.405 178.365 176.000 -0.067 0.000 0.964 69 Q CA 0.960 56.735 55.803 -0.048 0.000 0.855 69 Q CB 0.173 28.872 28.738 -0.065 0.000 0.918 69 Q HN 0.524 nan 8.270 nan 0.000 0.444 70 L N 0.800 121.986 121.223 -0.062 0.000 2.046 70 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 70 L C 2.013 178.867 176.870 -0.025 0.000 1.077 70 L CA 1.275 56.072 54.840 -0.071 0.000 0.747 70 L CB -0.512 41.496 42.059 -0.086 0.000 0.896 70 L HN 0.417 nan 8.230 nan 0.000 0.432 71 N N -0.303 118.435 118.700 0.063 0.000 2.104 71 N HA -0.187 4.547 4.740 -0.009 0.000 0.190 71 N C 1.780 177.225 175.510 -0.108 0.000 1.024 71 N CA 1.406 54.475 53.050 0.031 0.000 0.853 71 N CB 0.028 38.568 38.487 0.088 0.000 1.008 71 N HN 0.352 nan 8.380 nan 0.000 0.424 72 A N 1.882 124.632 122.820 -0.117 0.000 1.877 72 A HA -0.137 4.178 4.320 -0.009 0.000 0.216 72 A C 2.081 179.507 177.584 -0.263 0.000 1.186 72 A CA 1.187 53.101 52.037 -0.205 0.000 0.620 72 A CB -0.263 18.655 19.000 -0.137 0.000 0.822 72 A HN 0.206 nan 8.150 nan 0.000 0.443 73 E N 0.112 120.185 120.200 -0.211 0.000 2.047 73 E HA -0.109 4.236 4.350 -0.009 0.000 0.191 73 E C 1.998 178.413 176.600 -0.309 0.000 0.987 73 E CA 1.010 57.273 56.400 -0.229 0.000 0.799 73 E CB -0.441 29.142 29.700 -0.194 0.000 0.752 73 E HN 0.654 nan 8.360 nan 0.000 0.449 74 L N 0.548 121.543 121.223 -0.380 0.000 2.376 74 L HA -0.011 4.324 4.340 -0.009 0.000 0.219 74 L C 2.356 178.925 176.870 -0.501 0.000 1.133 74 L CA 0.486 54.940 54.840 -0.644 0.000 0.816 74 L CB -0.329 41.127 42.059 -1.005 0.000 0.933 74 L HN 0.035 nan 8.230 nan 0.000 0.449 75 A N -0.388 122.206 122.820 -0.376 0.000 2.014 75 A HA -0.112 4.203 4.320 -0.009 0.000 0.218 75 A C 2.126 179.393 177.584 -0.527 0.000 1.163 75 A CA 0.968 52.735 52.037 -0.450 0.000 0.652 75 A CB -0.124 18.505 19.000 -0.618 0.000 0.808 75 A HN 0.286 nan 8.150 nan 0.000 0.449 76 E N -0.207 119.758 120.200 -0.392 0.000 2.285 76 E HA -0.070 4.275 4.350 -0.009 0.000 0.194 76 E C 1.884 178.404 176.600 -0.134 0.000 0.997 76 E CA 1.527 57.782 56.400 -0.242 0.000 0.845 76 E CB -0.026 29.557 29.700 -0.194 0.000 0.782 76 E HN 0.668 nan 8.360 nan 0.000 0.491 77 V N -4.047 115.789 119.914 -0.130 0.000 3.635 77 V HA 0.227 4.341 4.120 -0.009 0.000 0.266 77 V C 0.616 176.843 176.094 0.222 0.000 1.316 77 V CA -0.458 61.843 62.300 0.001 0.000 1.060 77 V CB -0.081 31.706 31.823 -0.060 0.000 0.820 77 V HN -0.052 nan 8.190 nan 0.000 0.447 78 W N 2.441 123.778 121.300 0.061 0.000 2.283 78 W HA 0.600 5.258 4.660 -0.004 0.000 0.341 78 W C -2.314 174.361 176.519 0.260 0.000 1.206 78 W CA -2.771 54.660 57.345 0.143 0.000 1.294 78 W CB 0.009 29.569 29.460 0.167 0.000 1.154 78 W HN 0.055 nan 8.180 nan 0.000 0.613 79 P HA -0.010 nan 4.420 nan 0.000 0.275 79 P C -0.214 177.219 177.300 0.222 0.000 1.228 79 P CA -0.202 63.064 63.100 0.276 0.000 0.786 79 P CB 0.862 32.636 31.700 0.123 0.000 0.927 80 N N 2.086 120.823 118.700 0.062 0.000 2.454 80 N HA 0.092 4.827 4.740 -0.009 0.000 0.260 80 N C -0.431 174.973 175.510 -0.176 0.000 1.218 80 N CA -0.231 52.615 53.050 -0.341 0.000 0.904 80 N CB 0.261 38.582 38.487 -0.277 0.000 1.065 80 N HN 0.425 nan 8.380 nan 0.000 0.462 81 I N 3.078 123.540 120.570 -0.180 0.000 2.406 81 I HA 0.178 4.343 4.170 -0.009 0.000 0.290 81 I C 0.832 176.901 176.117 -0.080 0.000 0.999 81 I CA -0.329 60.917 61.300 -0.091 0.000 1.124 81 I CB 1.516 39.478 38.000 -0.064 0.000 1.289 81 I HN 0.676 nan 8.210 nan 0.000 0.441 82 T N 1.625 116.139 114.554 -0.067 0.000 3.003 82 T HA 0.368 4.713 4.350 -0.009 0.000 0.261 82 T C 0.294 174.961 174.700 -0.055 0.000 1.003 82 T CA -0.213 61.856 62.100 -0.051 0.000 0.917 82 T CB 0.077 68.919 68.868 -0.043 0.000 1.084 82 T HN 0.586 nan 8.240 nan 0.000 0.522 83 E N 1.517 121.681 120.200 -0.060 0.000 2.199 83 E HA 0.374 4.719 4.350 -0.009 0.000 0.269 83 E C -0.774 175.783 176.600 -0.072 0.000 0.899 83 E CA -0.860 55.505 56.400 -0.058 0.000 0.772 83 E CB 2.357 32.030 29.700 -0.045 0.000 1.155 83 E HN 0.175 nan 8.360 nan 0.000 0.408 84 K N 2.808 123.163 120.400 -0.075 0.000 2.455 84 K HA -0.026 4.289 4.320 -0.009 0.000 0.269 84 K C -0.023 176.544 176.600 -0.055 0.000 0.972 84 K CA 0.663 56.905 56.287 -0.075 0.000 0.938 84 K CB 0.538 33.000 32.500 -0.062 0.000 0.931 84 K HN 0.568 nan 8.250 nan 0.000 0.507 85 K N 1.324 121.696 120.400 -0.048 0.000 2.367 85 K HA 0.253 4.568 4.320 -0.009 0.000 0.272 85 K C -1.128 175.458 176.600 -0.024 0.000 1.046 85 K CA -0.910 55.355 56.287 -0.037 0.000 0.895 85 K CB 0.649 33.121 32.500 -0.046 0.000 1.512 85 K HN 0.402 nan 8.250 nan 0.000 0.433 86 D N 1.793 122.181 120.400 -0.021 0.000 2.362 86 D HA 0.261 4.896 4.640 -0.009 0.000 0.242 86 D C -2.114 174.174 176.300 -0.020 0.000 1.132 86 D CA -0.824 53.171 54.000 -0.009 0.000 0.907 86 D CB 1.025 41.818 40.800 -0.011 0.000 1.195 86 D HN 0.227 nan 8.370 nan 0.000 0.429 87 P HA 0.074 nan 4.420 nan 0.000 0.270 87 P C 0.110 177.350 177.300 -0.101 0.000 1.223 87 P CA -0.279 62.772 63.100 -0.082 0.000 0.785 87 P CB 0.671 32.336 31.700 -0.058 0.000 0.923 88 L N 3.404 124.536 121.223 -0.151 0.000 2.503 88 L HA -0.036 4.299 4.340 -0.009 0.000 0.287 88 L C -1.181 175.648 176.870 -0.069 0.000 1.252 88 L CA -0.758 54.018 54.840 -0.107 0.000 0.835 88 L CB -0.163 41.820 42.059 -0.128 0.000 1.099 88 L HN 0.402 nan 8.230 nan 0.000 0.516 89 P HA -0.030 nan 4.420 nan 0.000 0.221 89 P C 0.050 177.363 177.300 0.021 0.000 1.155 89 P CA 0.813 63.911 63.100 -0.003 0.000 0.812 89 P CB 0.281 31.983 31.700 0.004 0.000 0.801 90 D N -1.470 118.962 120.400 0.052 0.000 2.525 90 D HA 0.245 4.880 4.640 -0.009 0.000 0.229 90 D C 1.510 177.897 176.300 0.146 0.000 1.202 90 D CA -0.107 53.958 54.000 0.109 0.000 0.828 90 D CB -0.424 40.489 40.800 0.188 0.000 1.008 90 D HN -0.078 nan 8.370 nan 0.000 0.493 91 A N 0.844 123.685 122.820 0.034 0.000 1.986 91 A HA -0.236 4.078 4.320 -0.009 0.000 0.220 91 A C 1.842 179.460 177.584 0.058 0.000 1.171 91 A CA 1.568 53.579 52.037 -0.042 0.000 0.640 91 A CB -0.171 18.642 19.000 -0.312 0.000 0.811 91 A HN 0.246 nan 8.150 nan 0.000 0.451 92 E N -0.077 120.177 120.200 0.091 0.000 2.474 92 E HA 0.018 4.363 4.350 -0.009 0.000 0.194 92 E C 0.736 177.368 176.600 0.055 0.000 1.041 92 E CA 0.722 57.194 56.400 0.120 0.000 0.874 92 E CB -0.401 29.378 29.700 0.130 0.000 0.914 92 E HN 0.465 nan 8.360 nan 0.000 0.498 93 D N 0.459 120.862 120.400 0.003 0.000 2.144 93 D HA -0.126 4.508 4.640 -0.009 0.000 0.200 93 D C 0.727 176.890 176.300 -0.229 0.000 0.978 93 D CA 1.008 54.920 54.000 -0.147 0.000 0.833 93 D CB -0.236 40.415 40.800 -0.249 0.000 0.961 93 D HN 0.387 nan 8.370 nan 0.000 0.470 94 W N 1.017 122.303 121.300 -0.023 0.000 3.003 94 W HA 0.052 4.708 4.660 -0.007 0.000 0.257 94 W C 0.537 177.062 176.519 0.011 0.000 1.308 94 W CA -0.568 56.761 57.345 -0.027 0.000 1.529 94 W CB 0.292 29.712 29.460 -0.068 0.000 1.115 94 W HN -0.227 nan 8.180 nan 0.000 0.659 95 D N 0.290 120.814 120.400 0.206 0.000 2.363 95 D HA 0.215 4.850 4.640 -0.009 0.000 0.263 95 D C 1.225 177.610 176.300 0.142 0.000 1.258 95 D CA 1.588 55.706 54.000 0.196 0.000 0.907 95 D CB 0.555 41.495 40.800 0.233 0.000 1.107 95 D HN 0.302 nan 8.370 nan 0.000 0.495 96 G N 2.626 111.512 108.800 0.145 0.000 2.201 96 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.212 96 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.212 96 G C 0.369 175.331 174.900 0.103 0.000 0.994 96 G CA 0.045 45.210 45.100 0.107 0.000 0.644 96 G HN 0.561 nan 8.290 nan 0.000 0.508 97 V N 2.415 122.410 119.914 0.135 0.000 2.637 97 V HA 0.440 4.555 4.120 -0.009 0.000 0.296 97 V C 0.983 177.175 176.094 0.163 0.000 1.046 97 V CA 0.733 63.118 62.300 0.142 0.000 1.066 97 V CB 1.294 33.250 31.823 0.222 0.000 0.968 97 V HN 0.728 nan 8.190 nan 0.000 0.483 98 K N 3.165 123.645 120.400 0.134 0.000 2.090 98 K HA 0.709 5.024 4.320 -0.009 0.000 0.249 98 K C 0.683 177.375 176.600 0.153 0.000 0.995 98 K CA 0.097 56.461 56.287 0.127 0.000 0.914 98 K CB 1.241 33.797 32.500 0.092 0.000 1.057 98 K HN 1.013 nan 8.250 nan 0.000 0.462 99 G N 1.155 110.040 108.800 0.142 0.000 2.182 99 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.248 99 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.248 99 G C 0.293 175.300 174.900 0.178 0.000 1.042 99 G CA 0.482 45.666 45.100 0.140 0.000 0.775 99 G HN 0.690 nan 8.290 nan 0.000 0.501 100 K N -0.866 119.658 120.400 0.207 0.000 2.486 100 K HA 0.209 4.524 4.320 -0.009 0.000 0.194 100 K C 2.385 179.076 176.600 0.152 0.000 1.033 100 K CA 0.612 57.048 56.287 0.249 0.000 1.004 100 K CB 0.027 32.627 32.500 0.166 0.000 0.798 100 K HN 0.383 nan 8.250 nan 0.000 0.495 101 L N 2.227 123.517 121.223 0.112 0.000 2.131 101 L HA -0.225 4.110 4.340 -0.009 0.000 0.210 101 L C 2.317 179.152 176.870 -0.060 0.000 1.092 101 L CA 1.736 56.594 54.840 0.030 0.000 0.759 101 L CB -0.420 41.656 42.059 0.029 0.000 0.903 101 L HN 0.226 nan 8.230 nan 0.000 0.435 102 Q N -2.115 117.626 119.800 -0.099 0.000 2.364 102 Q HA -0.217 4.117 4.340 -0.009 0.000 0.209 102 Q C 1.114 176.921 176.000 -0.322 0.000 0.977 102 Q CA 1.901 57.582 55.803 -0.204 0.000 0.885 102 Q CB -0.600 28.001 28.738 -0.227 0.000 0.941 102 Q HN 0.628 nan 8.270 nan 0.000 0.464 103 H N -0.181 118.845 119.070 -0.074 0.000 2.539 103 H HA 0.240 4.790 4.556 -0.009 0.000 0.269 103 H C -0.190 175.072 175.328 -0.110 0.000 0.980 103 H CA -0.504 55.471 56.048 -0.122 0.000 1.152 103 H CB 0.385 30.001 29.762 -0.244 0.000 1.407 103 H HN 0.155 nan 8.280 nan 0.000 0.564 104 L N 2.027 123.241 121.223 -0.015 0.000 2.490 104 L HA 0.046 4.380 4.340 -0.009 0.000 0.274 104 L C -0.142 176.762 176.870 0.057 0.000 1.201 104 L CA 0.328 55.167 54.840 -0.002 0.000 0.869 104 L CB 0.595 42.618 42.059 -0.059 0.000 1.123 104 L HN 0.188 nan 8.230 nan 0.000 0.484 105 E N 4.729 124.999 120.200 0.118 0.000 2.183 105 E HA 0.371 4.716 4.350 -0.009 0.000 0.271 105 E C -0.712 176.043 176.600 0.258 0.000 0.919 105 E CA -0.845 55.630 56.400 0.126 0.000 0.781 105 E CB 1.779 31.524 29.700 0.075 0.000 1.140 105 E HN 0.545 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.649 120.500 0.249 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.333 56.100 0.389 0.000 0.921 106 R CB 0.000 30.430 30.300 0.217 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535