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 1g3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEEC PVDCFYEGPN FLVIHPDECI DCALCEPECP 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 0.171 0.000 1.274 1 A CA 0.000 52.136 52.037 0.165 0.000 0.836 1 A CB 0.000 19.059 19.000 0.099 0.000 0.831 2 F N 0.350 120.308 119.950 0.013 0.000 2.403 2 F HA 0.688 5.209 4.527 -0.011 0.000 0.326 2 F C 0.362 176.182 175.800 0.032 0.000 1.081 2 F CA -0.419 57.603 58.000 0.037 0.000 1.041 2 F CB 2.164 41.182 39.000 0.030 0.000 1.234 2 F HN 0.375 nan 8.300 nan 0.000 0.503 3 V N 2.788 122.824 119.914 0.203 0.000 2.638 3 V HA 0.379 4.493 4.120 -0.010 0.000 0.306 3 V C -0.832 175.400 176.094 0.231 0.000 1.052 3 V CA -1.011 61.399 62.300 0.183 0.000 0.885 3 V CB 1.866 33.785 31.823 0.161 0.000 0.999 3 V HN 0.430 nan 8.190 nan 0.000 0.424 4 V N 4.568 124.599 119.914 0.195 0.000 2.408 4 V HA 0.417 4.531 4.120 -0.010 0.000 0.267 4 V C 0.846 177.088 176.094 0.247 0.000 1.047 4 V CA 0.094 62.502 62.300 0.181 0.000 0.937 4 V CB 1.087 32.913 31.823 0.005 0.000 0.999 4 V HN 1.112 nan 8.190 nan 0.000 0.472 5 T N 0.144 114.767 114.554 0.116 0.000 2.898 5 T HA 0.267 4.611 4.350 -0.010 0.000 0.283 5 T C 0.999 175.346 174.700 -0.587 0.000 1.059 5 T CA 0.081 61.934 62.100 -0.411 0.000 0.958 5 T CB 0.769 69.562 68.868 -0.125 0.000 1.594 5 T HN 0.496 nan 8.240 nan 0.000 0.598 6 D N 0.318 120.112 120.400 -1.009 0.000 2.133 6 D HA -0.192 4.443 4.640 -0.010 0.000 0.192 6 D C 1.906 178.182 176.300 -0.040 0.000 1.001 6 D CA 1.441 55.184 54.000 -0.428 0.000 0.844 6 D CB -0.290 40.431 40.800 -0.131 0.000 0.944 6 D HN 0.545 nan 8.370 nan 0.000 0.447 7 N N -0.635 118.095 118.700 0.050 0.000 2.519 7 N HA -0.125 4.609 4.740 -0.010 0.000 0.186 7 N C 1.485 177.096 175.510 0.169 0.000 1.062 7 N CA 0.483 53.610 53.050 0.129 0.000 0.910 7 N CB -0.482 38.088 38.487 0.139 0.000 0.958 7 N HN 0.360 nan 8.380 nan 0.000 0.445 8 C N -0.013 119.421 119.300 0.224 0.000 2.435 8 C HA 0.130 4.584 4.460 -0.010 0.000 0.279 8 C C 1.022 176.178 174.990 0.277 0.000 1.321 8 C CA -0.371 58.818 59.018 0.286 0.000 1.752 8 C CB -1.102 26.882 27.740 0.406 0.000 1.959 8 C HN 0.309 nan 8.230 nan 0.000 0.500 9 I N 2.976 123.693 120.570 0.244 0.000 2.683 9 I HA 0.079 4.243 4.170 -0.010 0.000 0.286 9 I C 0.879 176.952 176.117 -0.074 0.000 1.175 9 I CA 0.607 61.950 61.300 0.071 0.000 1.429 9 I CB 0.362 38.301 38.000 -0.101 0.000 1.371 9 I HN 0.391 nan 8.210 nan 0.000 0.569 10 K N 2.489 122.781 120.400 -0.180 0.000 3.547 10 K HA -0.213 4.101 4.320 -0.010 0.000 0.309 10 K C 0.497 176.970 176.600 -0.212 0.000 1.324 10 K CA 1.137 57.200 56.287 -0.373 0.000 0.988 10 K CB -2.319 29.593 32.500 -0.980 0.000 1.261 10 K HN 0.784 nan 8.250 nan 0.000 0.444 11 C N 0.176 119.381 119.300 -0.158 0.000 2.617 11 C HA 0.190 4.645 4.460 -0.010 0.000 0.297 11 C C 1.275 176.018 174.990 -0.411 0.000 1.689 11 C CA 0.253 59.063 59.018 -0.347 0.000 2.073 11 C CB -0.046 27.506 27.740 -0.312 0.000 1.751 11 C HN 0.584 nan 8.230 nan 0.000 0.731 12 K N 0.220 120.488 120.400 -0.220 0.000 3.419 12 K HA -0.231 4.083 4.320 -0.010 0.000 0.272 12 K C 0.017 176.530 176.600 -0.146 0.000 0.973 12 K CA 0.055 56.273 56.287 -0.115 0.000 0.749 12 K CB -1.191 31.262 32.500 -0.077 0.000 1.403 12 K HN 0.682 nan 8.250 nan 0.000 0.456 13 Y N 0.262 120.553 120.300 -0.015 0.000 2.224 13 Y HA -0.237 4.307 4.550 -0.009 0.000 0.289 13 Y C 2.193 178.051 175.900 -0.070 0.000 1.146 13 Y CA 2.088 60.167 58.100 -0.034 0.000 1.182 13 Y CB -0.158 38.283 38.460 -0.031 0.000 0.983 13 Y HN 0.739 nan 8.280 nan 0.000 0.524 14 T N -3.855 110.724 114.554 0.042 0.000 5.334 14 T HA -0.273 4.071 4.350 -0.010 0.000 0.288 14 T C 0.607 175.232 174.700 -0.125 0.000 1.733 14 T CA 0.857 62.903 62.100 -0.090 0.000 2.925 14 T CB -2.045 66.763 68.868 -0.099 0.000 1.649 14 T HN 0.445 nan 8.240 nan 0.000 1.007 15 D N 0.731 121.084 120.400 -0.078 0.000 2.218 15 D HA -0.066 4.568 4.640 -0.010 0.000 0.204 15 D C 2.595 178.785 176.300 -0.184 0.000 0.976 15 D CA 1.503 55.437 54.000 -0.110 0.000 0.853 15 D CB -0.605 40.142 40.800 -0.089 0.000 0.939 15 D HN 0.988 nan 8.370 nan 0.000 0.481 16 C N 0.618 119.752 119.300 -0.277 0.000 2.413 16 C HA -0.105 4.349 4.460 -0.010 0.000 0.277 16 C C 2.887 177.511 174.990 -0.609 0.000 1.265 16 C CA 0.770 59.527 59.018 -0.434 0.000 1.752 16 C CB -1.478 25.916 27.740 -0.576 0.000 1.998 16 C HN 0.259 nan 8.230 nan 0.000 0.489 17 V N -0.397 119.107 119.914 -0.684 0.000 2.515 17 V HA -0.087 4.027 4.120 -0.010 0.000 0.250 17 V C 2.489 178.460 176.094 -0.206 0.000 1.058 17 V CA 2.187 64.182 62.300 -0.508 0.000 1.064 17 V CB -0.950 30.652 31.823 -0.369 0.000 0.675 17 V HN 0.500 nan 8.190 nan 0.000 0.461 18 E N 0.585 120.684 120.200 -0.168 0.000 2.268 18 E HA -0.126 4.218 4.350 -0.010 0.000 0.195 18 E C 2.153 178.711 176.600 -0.069 0.000 0.995 18 E CA 1.129 57.472 56.400 -0.096 0.000 0.836 18 E CB -0.113 29.536 29.700 -0.085 0.000 0.763 18 E HN 0.741 nan 8.360 nan 0.000 0.491 19 E N -0.180 119.976 120.200 -0.073 0.000 2.385 19 E HA -0.034 4.310 4.350 -0.010 0.000 0.194 19 E C 0.643 177.242 176.600 -0.001 0.000 1.013 19 E CA -0.013 56.363 56.400 -0.039 0.000 0.866 19 E CB -0.232 29.440 29.700 -0.046 0.000 0.832 19 E HN 0.027 nan 8.360 nan 0.000 0.500 20 C N 4.797 124.123 119.300 0.043 0.000 2.492 20 C HA 0.142 4.596 4.460 -0.010 0.000 0.362 20 C C -0.712 174.306 174.990 0.047 0.000 1.207 20 C CA -1.588 57.491 59.018 0.102 0.000 1.626 20 C CB -0.126 27.777 27.740 0.273 0.000 2.239 20 C HN 0.184 nan 8.230 nan 0.000 0.547 21 P HA -0.083 nan 4.420 nan 0.000 0.223 21 P C 0.926 178.232 177.300 0.010 0.000 1.151 21 P CA 1.565 64.669 63.100 0.005 0.000 0.787 21 P CB -0.095 31.603 31.700 -0.004 0.000 0.788 22 V N -4.759 115.165 119.914 0.017 0.000 3.483 22 V HA 0.270 4.385 4.120 -0.010 0.000 0.301 22 V C -0.178 175.927 176.094 0.018 0.000 1.389 22 V CA -0.195 62.112 62.300 0.013 0.000 1.101 22 V CB -1.245 30.582 31.823 0.007 0.000 0.971 22 V HN -0.101 nan 8.190 nan 0.000 0.434 23 D N 1.289 121.709 120.400 0.033 0.000 2.735 23 D HA -0.205 4.429 4.640 -0.010 0.000 0.235 23 D C 0.767 177.060 176.300 -0.012 0.000 1.175 23 D CA 1.307 55.323 54.000 0.026 0.000 0.683 23 D CB -1.339 39.453 40.800 -0.013 0.000 1.008 23 D HN 0.959 nan 8.370 nan 0.000 0.416 24 C N -1.051 118.264 119.300 0.025 0.000 2.563 24 C HA 0.531 4.985 4.460 -0.010 0.000 0.307 24 C C 0.521 175.476 174.990 -0.058 0.000 1.371 24 C CA -1.065 57.968 59.018 0.025 0.000 1.772 24 C CB -1.437 26.340 27.740 0.062 0.000 2.283 24 C HN 0.146 nan 8.230 nan 0.000 0.570 25 F N 1.196 121.046 119.950 -0.167 0.000 2.404 25 F HA 0.616 5.138 4.527 -0.009 0.000 0.339 25 F C -0.005 175.554 175.800 -0.401 0.000 1.105 25 F CA -0.367 57.568 58.000 -0.108 0.000 1.087 25 F CB 0.926 39.878 39.000 -0.079 0.000 1.143 25 F HN 0.169 nan 8.300 nan 0.000 0.491 26 Y N 0.875 121.342 120.300 0.278 0.000 2.391 26 Y HA 0.302 4.850 4.550 -0.002 0.000 0.341 26 Y C -0.270 175.814 175.900 0.307 0.000 0.965 26 Y CA -1.178 57.086 58.100 0.273 0.000 1.067 26 Y CB 1.717 40.351 38.460 0.289 0.000 1.199 26 Y HN 0.490 nan 8.280 nan 0.000 0.450 27 E N 1.969 122.320 120.200 0.251 0.000 2.174 27 E HA 0.595 4.939 4.350 -0.010 0.000 0.282 27 E C -0.314 175.910 176.600 -0.628 0.000 0.992 27 E CA -0.512 55.847 56.400 -0.069 0.000 0.803 27 E CB 0.975 30.619 29.700 -0.095 0.000 1.090 27 E HN 0.899 nan 8.360 nan 0.000 0.396 28 G N 3.720 111.841 108.800 -1.132 0.000 2.552 28 G HA2 0.321 4.275 3.960 -0.010 0.000 0.324 28 G HA3 0.321 4.275 3.960 -0.010 0.000 0.324 28 G C -2.013 172.466 174.900 -0.701 0.000 1.217 28 G CA -1.447 42.531 45.100 -1.871 0.000 0.989 28 G HN 0.427 nan 8.290 nan 0.000 0.490 29 P HA -0.084 nan 4.420 nan 0.000 0.216 29 P C 0.761 177.978 177.300 -0.140 0.000 1.150 29 P CA 1.489 64.463 63.100 -0.211 0.000 0.843 29 P CB 0.246 31.872 31.700 -0.124 0.000 0.787 30 N N -3.212 115.440 118.700 -0.080 0.000 2.475 30 N HA 0.159 4.893 4.740 -0.010 0.000 0.272 30 N C -0.783 174.809 175.510 0.136 0.000 1.482 30 N CA -0.456 52.579 53.050 -0.025 0.000 0.863 30 N CB -0.327 38.118 38.487 -0.069 0.000 1.400 30 N HN -0.002 nan 8.380 nan 0.000 0.489 31 F N 0.242 120.159 119.950 -0.055 0.000 2.725 31 F HA 0.557 5.077 4.527 -0.012 0.000 0.309 31 F C -2.032 173.844 175.800 0.126 0.000 1.132 31 F CA -1.059 57.000 58.000 0.099 0.000 0.957 31 F CB 1.179 40.345 39.000 0.277 0.000 1.286 31 F HN -0.114 nan 8.300 nan 0.000 0.440 32 L N 4.535 125.588 121.223 -0.282 0.000 2.333 32 L HA 0.896 5.230 4.340 -0.010 0.000 0.269 32 L C -0.877 175.779 176.870 -0.357 0.000 1.010 32 L CA -1.324 53.442 54.840 -0.124 0.000 0.818 32 L CB 1.991 44.076 42.059 0.044 0.000 1.306 32 L HN 0.557 nan 8.230 nan 0.000 0.430 33 V N -0.742 119.222 119.914 0.084 0.000 3.040 33 V HA 0.602 4.717 4.120 -0.010 0.000 0.312 33 V C -0.536 175.614 176.094 0.093 0.000 1.115 33 V CA -0.795 61.526 62.300 0.035 0.000 0.998 33 V CB 2.340 34.215 31.823 0.087 0.000 1.042 33 V HN 0.552 nan 8.190 nan 0.000 0.433 34 I N 2.406 122.949 120.570 -0.045 0.000 2.437 34 I HA 0.397 4.562 4.170 -0.010 0.000 0.298 34 I C -0.194 175.934 176.117 0.019 0.000 0.984 34 I CA -0.594 60.608 61.300 -0.164 0.000 1.214 34 I CB 1.260 39.087 38.000 -0.288 0.000 1.365 34 I HN 0.766 nan 8.210 nan 0.000 0.469 35 H N 8.412 127.508 119.070 0.043 0.000 2.800 35 H HA 0.200 4.748 4.556 -0.012 0.000 0.291 35 H C -1.872 173.452 175.328 -0.007 0.000 1.076 35 H CA -2.222 53.829 56.048 0.005 0.000 1.452 35 H CB 1.470 31.264 29.762 0.053 0.000 1.461 35 H HN 0.350 nan 8.280 nan 0.000 0.488 36 P HA -0.093 nan 4.420 nan 0.000 0.221 36 P C 0.548 177.950 177.300 0.170 0.000 1.150 36 P CA 0.758 63.927 63.100 0.115 0.000 0.800 36 P CB 0.727 32.439 31.700 0.020 0.000 0.787 37 D N 0.166 120.760 120.400 0.322 0.000 2.249 37 D HA -0.060 4.574 4.640 -0.010 0.000 0.205 37 D C 1.812 178.142 176.300 0.051 0.000 0.962 37 D CA 0.891 54.991 54.000 0.167 0.000 0.860 37 D CB -0.063 40.842 40.800 0.174 0.000 0.955 37 D HN 0.388 nan 8.370 nan 0.000 0.505 38 E N -0.173 120.039 120.200 0.019 0.000 2.276 38 E HA 0.029 4.373 4.350 -0.010 0.000 0.193 38 E C 0.808 177.420 176.600 0.021 0.000 0.983 38 E CA -0.165 56.216 56.400 -0.031 0.000 0.861 38 E CB 0.404 30.056 29.700 -0.080 0.000 0.817 38 E HN 0.067 nan 8.360 nan 0.000 0.485 39 C N 2.155 121.486 119.300 0.052 0.000 2.634 39 C HA 0.080 4.535 4.460 -0.010 0.000 0.418 39 C C 1.630 176.647 174.990 0.046 0.000 1.373 39 C CA -0.369 58.669 59.018 0.034 0.000 1.756 39 C CB -0.722 27.049 27.740 0.052 0.000 2.589 39 C HN 0.466 nan 8.230 nan 0.000 0.602 40 I N 1.596 122.182 120.570 0.026 0.000 3.928 40 I HA 0.295 4.460 4.170 -0.010 0.000 0.335 40 I C 0.399 176.548 176.117 0.052 0.000 1.325 40 I CA 0.112 61.432 61.300 0.033 0.000 1.107 40 I CB -0.475 37.533 38.000 0.012 0.000 1.014 40 I HN 0.623 nan 8.210 nan 0.000 0.400 41 D N 1.609 122.057 120.400 0.081 0.000 2.800 41 D HA -0.212 4.422 4.640 -0.010 0.000 0.232 41 D C 1.493 177.782 176.300 -0.018 0.000 1.137 41 D CA 1.112 55.205 54.000 0.155 0.000 0.718 41 D CB -1.331 39.638 40.800 0.282 0.000 1.084 41 D HN 0.820 nan 8.370 nan 0.000 0.432 42 C N -1.160 118.056 119.300 -0.140 0.000 2.437 42 C HA 0.410 4.864 4.460 -0.010 0.000 0.283 42 C C 2.161 177.009 174.990 -0.238 0.000 1.424 42 C CA 1.073 60.010 59.018 -0.136 0.000 1.782 42 C CB -0.487 27.193 27.740 -0.100 0.000 1.833 42 C HN 1.028 nan 8.230 nan 0.000 0.532 43 A N 0.388 122.849 122.820 -0.598 0.000 3.413 43 A HA -0.257 4.057 4.320 -0.010 0.000 0.268 43 A C 1.259 178.620 177.584 -0.372 0.000 1.128 43 A CA 1.520 53.089 52.037 -0.780 0.000 1.062 43 A CB -2.228 16.639 19.000 -0.222 0.000 1.121 43 A HN 0.739 nan 8.150 nan 0.000 0.895 44 L N -0.493 120.581 121.223 -0.248 0.000 2.362 44 L HA -0.190 4.144 4.340 -0.010 0.000 0.219 44 L C 2.641 179.457 176.870 -0.090 0.000 1.134 44 L CA 1.567 56.332 54.840 -0.125 0.000 0.807 44 L CB -0.407 41.599 42.059 -0.088 0.000 0.927 44 L HN 1.023 nan 8.230 nan 0.000 0.447 45 C N -2.703 116.535 119.300 -0.104 0.000 2.533 45 C HA 0.006 4.460 4.460 -0.010 0.000 0.272 45 C C 2.506 177.492 174.990 -0.007 0.000 1.371 45 C CA -0.218 58.791 59.018 -0.014 0.000 1.758 45 C CB -0.289 27.552 27.740 0.168 0.000 1.972 45 C HN 0.498 nan 8.230 nan 0.000 0.522 46 E N 3.014 123.195 120.200 -0.032 0.000 2.047 46 E HA -0.108 4.236 4.350 -0.010 0.000 0.191 46 E C -0.312 176.278 176.600 -0.017 0.000 0.987 46 E CA 2.009 58.425 56.400 0.026 0.000 0.799 46 E CB -1.167 28.616 29.700 0.138 0.000 0.752 46 E HN 0.525 nan 8.360 nan 0.000 0.449 47 P HA -0.013 nan 4.420 nan 0.000 0.237 47 P C 0.471 177.739 177.300 -0.054 0.000 1.178 47 P CA 0.722 63.800 63.100 -0.037 0.000 0.766 47 P CB 0.162 31.845 31.700 -0.028 0.000 0.876 48 E N -0.983 119.182 120.200 -0.058 0.000 2.481 48 E HA 0.040 4.384 4.350 -0.010 0.000 0.198 48 E C 0.366 176.913 176.600 -0.089 0.000 1.027 48 E CA -0.116 56.240 56.400 -0.074 0.000 0.900 48 E CB -0.561 29.094 29.700 -0.074 0.000 0.993 48 E HN 0.146 nan 8.360 nan 0.000 0.482 49 C N 2.540 121.796 119.300 -0.073 0.000 2.303 49 C HA 0.349 4.803 4.460 -0.010 0.000 0.341 49 C C -1.357 173.569 174.990 -0.106 0.000 1.244 49 C CA -1.838 57.142 59.018 -0.064 0.000 1.765 49 C CB 0.371 28.107 27.740 -0.006 0.000 2.379 49 C HN 0.058 nan 8.230 nan 0.000 0.530 50 P HA 0.011 nan 4.420 nan 0.000 0.221 50 P C 1.054 178.256 177.300 -0.164 0.000 1.150 50 P CA 1.173 64.064 63.100 -0.347 0.000 0.800 50 P CB 0.149 31.330 31.700 -0.865 0.000 0.787 51 A N -0.622 122.202 122.820 0.007 0.000 2.251 51 A HA -0.036 4.279 4.320 -0.010 0.000 0.209 51 A C 0.796 178.412 177.584 0.053 0.000 1.187 51 A CA 0.106 52.229 52.037 0.144 0.000 0.823 51 A CB -0.915 18.262 19.000 0.296 0.000 0.846 51 A HN 0.134 nan 8.150 nan 0.000 0.486 52 Q N -2.230 117.553 119.800 -0.029 0.000 2.435 52 Q HA -0.292 4.042 4.340 -0.010 0.000 0.286 52 Q C 0.952 176.834 176.000 -0.196 0.000 1.229 52 Q CA 0.352 56.086 55.803 -0.115 0.000 0.884 52 Q CB -1.859 26.829 28.738 -0.082 0.000 1.245 52 Q HN 0.831 nan 8.270 nan 0.000 0.488 53 A N -0.349 122.413 122.820 -0.096 0.000 2.238 53 A HA 0.252 4.566 4.320 -0.010 0.000 0.210 53 A C 0.740 178.288 177.584 -0.060 0.000 1.179 53 A CA 0.007 52.027 52.037 -0.028 0.000 0.827 53 A CB 0.506 19.569 19.000 0.105 0.000 0.856 53 A HN 0.398 nan 8.150 nan 0.000 0.488 54 I N 0.002 120.475 120.570 -0.162 0.000 2.385 54 I HA 0.476 4.640 4.170 -0.010 0.000 0.294 54 I C -0.916 175.051 176.117 -0.250 0.000 0.988 54 I CA -0.394 60.895 61.300 -0.018 0.000 1.265 54 I CB 1.287 39.369 38.000 0.137 0.000 1.388 54 I HN 0.115 nan 8.210 nan 0.000 0.480 55 F N 2.571 122.595 119.950 0.123 0.000 2.599 55 F HA 0.322 4.843 4.527 -0.010 0.000 0.311 55 F C 0.496 176.135 175.800 -0.269 0.000 1.076 55 F CA -0.830 57.170 58.000 -0.000 0.000 0.937 55 F CB 1.788 40.767 39.000 -0.034 0.000 1.282 55 F HN 0.259 nan 8.300 nan 0.000 0.460 56 S N 0.913 116.327 115.700 -0.477 0.000 2.558 56 S HA -0.038 4.426 4.470 -0.010 0.000 0.288 56 S C 1.355 175.717 174.600 -0.397 0.000 1.318 56 S CA -0.062 57.498 58.200 -1.068 0.000 1.056 56 S CB 0.567 63.349 63.200 -0.696 0.000 0.853 56 S HN 0.854 nan 8.310 nan 0.000 0.505 57 E N 2.073 122.089 120.200 -0.308 0.000 2.097 57 E HA -0.254 4.090 4.350 -0.010 0.000 0.196 57 E C 1.016 177.555 176.600 -0.101 0.000 1.000 57 E CA 1.953 58.279 56.400 -0.123 0.000 0.804 57 E CB -0.181 29.473 29.700 -0.077 0.000 0.740 57 E HN 0.904 nan 8.360 nan 0.000 0.454 58 D N -0.446 119.887 120.400 -0.113 0.000 2.371 58 D HA -0.112 4.522 4.640 -0.010 0.000 0.221 58 D C 0.802 177.058 176.300 -0.073 0.000 0.986 58 D CA 0.624 54.577 54.000 -0.077 0.000 0.899 58 D CB -0.129 40.634 40.800 -0.062 0.000 0.902 58 D HN 0.288 nan 8.370 nan 0.000 0.530 59 E N -0.195 119.956 120.200 -0.081 0.000 2.548 59 E HA 0.153 4.498 4.350 -0.010 0.000 0.206 59 E C -0.368 176.135 176.600 -0.162 0.000 1.005 59 E CA -0.232 56.137 56.400 -0.050 0.000 0.951 59 E CB 1.337 31.062 29.700 0.041 0.000 1.035 59 E HN 0.036 nan 8.360 nan 0.000 0.470 60 V N 3.775 123.561 119.914 -0.213 0.000 2.485 60 V HA 0.043 4.158 4.120 -0.010 0.000 0.287 60 V C -2.047 173.810 176.094 -0.395 0.000 1.022 60 V CA -1.217 60.841 62.300 -0.403 0.000 1.067 60 V CB 0.167 31.893 31.823 -0.162 0.000 0.967 60 V HN 0.060 nan 8.190 nan 0.000 0.479 61 P HA -0.052 nan 4.420 nan 0.000 0.266 61 P C 1.024 178.232 177.300 -0.153 0.000 1.186 61 P CA 0.168 63.086 63.100 -0.303 0.000 0.767 61 P CB 0.545 32.056 31.700 -0.315 0.000 0.820 62 E N 2.623 122.766 120.200 -0.095 0.000 2.070 62 E HA -0.274 4.071 4.350 -0.010 0.000 0.197 62 E C 0.867 177.449 176.600 -0.030 0.000 1.004 62 E CA 2.137 58.505 56.400 -0.053 0.000 0.805 62 E CB -0.338 29.340 29.700 -0.037 0.000 0.744 62 E HN 0.548 nan 8.360 nan 0.000 0.451 63 D N -1.184 119.203 120.400 -0.022 0.000 2.363 63 D HA -0.110 4.524 4.640 -0.010 0.000 0.226 63 D C 1.423 177.758 176.300 0.058 0.000 1.020 63 D CA 0.468 54.476 54.000 0.013 0.000 0.892 63 D CB -0.233 40.579 40.800 0.020 0.000 0.900 63 D HN 0.243 nan 8.370 nan 0.000 0.531 64 M N -0.422 119.211 119.600 0.055 0.000 2.416 64 M HA 0.131 4.606 4.480 -0.010 0.000 0.337 64 M C 0.958 177.382 176.300 0.207 0.000 1.074 64 M CA -0.313 55.107 55.300 0.199 0.000 0.968 64 M CB 0.870 33.533 32.600 0.105 0.000 1.472 64 M HN -0.168 nan 8.290 nan 0.000 0.539 65 Q N 1.583 121.426 119.800 0.072 0.000 2.217 65 Q HA -0.203 4.131 4.340 -0.010 0.000 0.209 65 Q C 1.794 177.820 176.000 0.044 0.000 0.988 65 Q CA 1.673 57.501 55.803 0.042 0.000 0.878 65 Q CB -0.278 28.460 28.738 -0.001 0.000 0.909 65 Q HN 0.658 nan 8.270 nan 0.000 0.424 66 E N -0.366 119.836 120.200 0.004 0.000 2.333 66 E HA -0.157 4.187 4.350 -0.010 0.000 0.198 66 E C 1.535 178.035 176.600 -0.166 0.000 1.007 66 E CA 0.637 56.972 56.400 -0.109 0.000 0.845 66 E CB -0.516 29.067 29.700 -0.195 0.000 0.766 66 E HN 0.346 nan 8.360 nan 0.000 0.507 67 F N 1.349 121.313 119.950 0.022 0.000 2.325 67 F HA 0.046 4.569 4.527 -0.008 0.000 0.299 67 F C 2.306 178.142 175.800 0.061 0.000 1.090 67 F CA 0.728 58.773 58.000 0.075 0.000 1.392 67 F CB -0.203 38.880 39.000 0.138 0.000 1.053 67 F HN -0.068 nan 8.300 nan 0.000 0.521 68 I N -0.289 120.378 120.570 0.162 0.000 2.127 68 I HA -0.358 3.806 4.170 -0.010 0.000 0.241 68 I C 2.578 178.714 176.117 0.030 0.000 1.075 68 I CA 1.690 63.043 61.300 0.088 0.000 1.334 68 I CB -0.609 37.417 38.000 0.043 0.000 1.040 68 I HN 0.175 nan 8.210 nan 0.000 0.405 69 Q N 0.692 120.487 119.800 -0.009 0.000 2.119 69 Q HA -0.226 4.108 4.340 -0.010 0.000 0.201 69 Q C 2.297 178.256 176.000 -0.069 0.000 0.972 69 Q CA 1.335 57.108 55.803 -0.049 0.000 0.847 69 Q CB 0.003 28.703 28.738 -0.064 0.000 0.903 69 Q HN 0.372 nan 8.270 nan 0.000 0.433 70 L N 1.349 122.535 121.223 -0.062 0.000 2.046 70 L HA -0.186 4.148 4.340 -0.010 0.000 0.208 70 L C 1.778 178.631 176.870 -0.029 0.000 1.077 70 L CA 1.768 56.566 54.840 -0.071 0.000 0.747 70 L CB -0.669 41.328 42.059 -0.104 0.000 0.896 70 L HN 0.285 nan 8.230 nan 0.000 0.432 71 N N -0.715 118.018 118.700 0.055 0.000 2.120 71 N HA -0.171 4.563 4.740 -0.010 0.000 0.188 71 N C 1.754 177.195 175.510 -0.115 0.000 1.024 71 N CA 1.315 54.379 53.050 0.023 0.000 0.852 71 N CB -0.040 38.495 38.487 0.079 0.000 1.003 71 N HN 0.483 nan 8.380 nan 0.000 0.424 72 A N 1.652 124.396 122.820 -0.127 0.000 1.908 72 A HA -0.168 4.147 4.320 -0.010 0.000 0.218 72 A C 2.024 179.447 177.584 -0.268 0.000 1.181 72 A CA 1.353 53.260 52.037 -0.217 0.000 0.627 72 A CB -0.405 18.506 19.000 -0.148 0.000 0.818 72 A HN 0.329 nan 8.150 nan 0.000 0.445 73 E N -0.381 119.691 120.200 -0.213 0.000 2.072 73 E HA -0.064 4.280 4.350 -0.010 0.000 0.190 73 E C 1.958 178.378 176.600 -0.300 0.000 0.982 73 E CA 1.001 57.265 56.400 -0.225 0.000 0.803 73 E CB -0.239 29.350 29.700 -0.186 0.000 0.755 73 E HN 0.618 nan 8.360 nan 0.000 0.453 74 L N 0.596 121.590 121.223 -0.382 0.000 2.217 74 L HA -0.040 4.294 4.340 -0.010 0.000 0.211 74 L C 2.472 179.052 176.870 -0.484 0.000 1.107 74 L CA 0.524 54.976 54.840 -0.645 0.000 0.783 74 L CB -0.320 41.112 42.059 -1.045 0.000 0.919 74 L HN 0.093 nan 8.230 nan 0.000 0.442 75 A N -0.354 122.260 122.820 -0.344 0.000 2.125 75 A HA -0.152 4.162 4.320 -0.010 0.000 0.219 75 A C 2.104 179.394 177.584 -0.490 0.000 1.156 75 A CA 1.234 53.040 52.037 -0.384 0.000 0.671 75 A CB -0.220 18.498 19.000 -0.470 0.000 0.794 75 A HN 0.337 nan 8.150 nan 0.000 0.459 76 E N -0.572 119.421 120.200 -0.345 0.000 2.385 76 E HA -0.028 4.316 4.350 -0.010 0.000 0.194 76 E C 1.816 178.342 176.600 -0.124 0.000 1.013 76 E CA 1.392 57.661 56.400 -0.219 0.000 0.866 76 E CB 0.154 29.746 29.700 -0.181 0.000 0.832 76 E HN 0.678 nan 8.360 nan 0.000 0.500 77 V N -4.121 115.721 119.914 -0.121 0.000 3.612 77 V HA 0.260 4.374 4.120 -0.010 0.000 0.268 77 V C 0.508 176.723 176.094 0.203 0.000 1.365 77 V CA -0.452 61.843 62.300 -0.007 0.000 1.044 77 V CB 0.048 31.827 31.823 -0.073 0.000 0.820 77 V HN -0.059 nan 8.190 nan 0.000 0.444 78 W N 2.414 123.748 121.300 0.055 0.000 2.375 78 W HA 0.653 5.310 4.660 -0.005 0.000 0.336 78 W C -2.353 174.307 176.519 0.234 0.000 1.160 78 W CA -2.860 54.564 57.345 0.131 0.000 1.266 78 W CB 0.228 29.783 29.460 0.158 0.000 1.195 78 W HN 0.038 nan 8.180 nan 0.000 0.599 79 P HA -0.020 nan 4.420 nan 0.000 0.274 79 P C -0.117 177.359 177.300 0.293 0.000 1.231 79 P CA -0.177 63.098 63.100 0.292 0.000 0.790 79 P CB 0.945 32.728 31.700 0.139 0.000 0.951 80 N N 1.729 120.530 118.700 0.168 0.000 2.479 80 N HA 0.139 4.873 4.740 -0.010 0.000 0.257 80 N C -0.658 174.777 175.510 -0.125 0.000 1.232 80 N CA -0.258 52.660 53.050 -0.220 0.000 0.920 80 N CB 0.331 38.710 38.487 -0.180 0.000 1.105 80 N HN 0.405 nan 8.380 nan 0.000 0.444 81 I N 2.339 122.810 120.570 -0.164 0.000 2.447 81 I HA 0.147 4.312 4.170 -0.010 0.000 0.287 81 I C 0.577 176.640 176.117 -0.090 0.000 1.023 81 I CA -0.335 60.911 61.300 -0.090 0.000 1.083 81 I CB 1.553 39.514 38.000 -0.065 0.000 1.245 81 I HN 0.700 nan 8.210 nan 0.000 0.434 82 T N 1.359 115.869 114.554 -0.074 0.000 3.043 82 T HA 0.401 4.745 4.350 -0.010 0.000 0.272 82 T C 0.264 174.924 174.700 -0.067 0.000 0.990 82 T CA -0.199 61.863 62.100 -0.063 0.000 0.897 82 T CB 0.056 68.895 68.868 -0.048 0.000 1.111 82 T HN 0.578 nan 8.240 nan 0.000 0.529 83 E N 1.453 121.610 120.200 -0.071 0.000 2.222 83 E HA 0.377 4.721 4.350 -0.010 0.000 0.267 83 E C -0.825 175.728 176.600 -0.077 0.000 0.884 83 E CA -1.064 55.297 56.400 -0.066 0.000 0.764 83 E CB 1.822 31.493 29.700 -0.049 0.000 1.169 83 E HN -0.003 nan 8.360 nan 0.000 0.413 84 K N 3.612 123.966 120.400 -0.076 0.000 2.448 84 K HA 0.028 4.342 4.320 -0.010 0.000 0.278 84 K C -0.492 176.075 176.600 -0.054 0.000 1.009 84 K CA 0.478 56.720 56.287 -0.074 0.000 0.995 84 K CB 0.483 32.945 32.500 -0.064 0.000 0.917 84 K HN 0.619 nan 8.250 nan 0.000 0.481 85 K N 2.280 122.649 120.400 -0.051 0.000 2.395 85 K HA 0.319 4.633 4.320 -0.010 0.000 0.245 85 K C -0.865 175.722 176.600 -0.022 0.000 1.017 85 K CA -0.936 55.328 56.287 -0.038 0.000 0.852 85 K CB 0.954 33.426 32.500 -0.047 0.000 1.311 85 K HN 0.292 nan 8.250 nan 0.000 0.452 86 D N 2.500 122.890 120.400 -0.016 0.000 2.455 86 D HA 0.125 4.760 4.640 -0.010 0.000 0.241 86 D C -2.049 174.247 176.300 -0.005 0.000 1.138 86 D CA -0.710 53.289 54.000 -0.001 0.000 0.877 86 D CB 0.601 41.399 40.800 -0.004 0.000 1.187 86 D HN 0.322 nan 8.370 nan 0.000 0.451 87 P HA 0.022 nan 4.420 nan 0.000 0.270 87 P C 0.140 177.393 177.300 -0.078 0.000 1.227 87 P CA -0.259 62.817 63.100 -0.040 0.000 0.788 87 P CB 0.591 32.314 31.700 0.037 0.000 0.926 88 L N 2.963 124.102 121.223 -0.139 0.000 2.467 88 L HA 0.077 4.411 4.340 -0.010 0.000 0.270 88 L C -0.682 176.156 176.870 -0.053 0.000 1.205 88 L CA -1.153 53.630 54.840 -0.096 0.000 0.828 88 L CB -0.073 41.914 42.059 -0.120 0.000 1.101 88 L HN 0.429 nan 8.230 nan 0.000 0.479 89 P HA -0.185 nan 4.420 nan 0.000 0.216 89 P C 0.150 177.471 177.300 0.035 0.000 1.150 89 P CA 1.466 64.571 63.100 0.009 0.000 0.843 89 P CB 0.232 31.938 31.700 0.010 0.000 0.787 90 D N -1.123 119.318 120.400 0.068 0.000 2.772 90 D HA 0.300 4.935 4.640 -0.010 0.000 0.272 90 D C 1.426 177.831 176.300 0.175 0.000 1.314 90 D CA -0.168 53.902 54.000 0.118 0.000 0.835 90 D CB 0.479 41.380 40.800 0.167 0.000 1.080 90 D HN 0.033 nan 8.370 nan 0.000 0.482 91 A N 1.296 124.156 122.820 0.066 0.000 1.917 91 A HA -0.270 4.045 4.320 -0.010 0.000 0.219 91 A C 2.150 179.803 177.584 0.115 0.000 1.182 91 A CA 1.927 53.960 52.037 -0.006 0.000 0.633 91 A CB -0.277 18.542 19.000 -0.301 0.000 0.819 91 A HN 0.341 nan 8.150 nan 0.000 0.448 92 E N 0.287 120.567 120.200 0.133 0.000 2.153 92 E HA -0.205 4.140 4.350 -0.010 0.000 0.194 92 E C 1.079 177.720 176.600 0.069 0.000 0.988 92 E CA 1.618 58.098 56.400 0.134 0.000 0.811 92 E CB -0.424 29.335 29.700 0.098 0.000 0.746 92 E HN 0.499 nan 8.360 nan 0.000 0.466 93 D N -0.026 120.385 120.400 0.018 0.000 2.144 93 D HA -0.128 4.506 4.640 -0.010 0.000 0.200 93 D C 1.058 177.213 176.300 -0.243 0.000 0.978 93 D CA 1.077 54.994 54.000 -0.139 0.000 0.833 93 D CB -0.354 40.310 40.800 -0.227 0.000 0.961 93 D HN 0.422 nan 8.370 nan 0.000 0.470 94 W N 0.939 122.233 121.300 -0.009 0.000 3.077 94 W HA 0.068 4.724 4.660 -0.007 0.000 0.266 94 W C 0.569 177.105 176.519 0.027 0.000 1.300 94 W CA -0.521 56.818 57.345 -0.009 0.000 1.586 94 W CB 0.372 29.806 29.460 -0.044 0.000 1.103 94 W HN -0.235 nan 8.180 nan 0.000 0.652 95 D N 0.167 120.704 120.400 0.227 0.000 2.346 95 D HA 0.229 4.863 4.640 -0.010 0.000 0.260 95 D C 1.189 177.578 176.300 0.149 0.000 1.252 95 D CA 1.605 55.732 54.000 0.212 0.000 0.895 95 D CB 0.764 41.712 40.800 0.247 0.000 1.097 95 D HN 0.306 nan 8.370 nan 0.000 0.489 96 G N 2.627 111.516 108.800 0.147 0.000 2.218 96 G HA2 -0.223 3.732 3.960 -0.010 0.000 0.216 96 G HA3 -0.223 3.732 3.960 -0.010 0.000 0.216 96 G C 0.299 175.264 174.900 0.108 0.000 0.994 96 G CA 0.044 45.209 45.100 0.109 0.000 0.637 96 G HN 0.546 nan 8.290 nan 0.000 0.505 97 V N 4.239 124.239 119.914 0.145 0.000 2.508 97 V HA 0.435 4.549 4.120 -0.010 0.000 0.281 97 V C 0.842 177.052 176.094 0.192 0.000 1.041 97 V CA -0.239 62.157 62.300 0.161 0.000 1.016 97 V CB 1.316 33.272 31.823 0.223 0.000 0.984 97 V HN 0.506 nan 8.190 nan 0.000 0.478 98 K N 3.387 123.878 120.400 0.152 0.000 2.098 98 K HA 0.510 4.824 4.320 -0.010 0.000 0.257 98 K C 0.816 177.512 176.600 0.159 0.000 0.999 98 K CA 0.081 56.451 56.287 0.138 0.000 0.924 98 K CB 0.593 33.152 32.500 0.099 0.000 1.028 98 K HN 1.074 nan 8.250 nan 0.000 0.466 99 G N 1.387 110.272 108.800 0.141 0.000 2.198 99 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.260 99 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.260 99 G C 0.398 175.385 174.900 0.144 0.000 1.025 99 G CA 0.682 45.859 45.100 0.128 0.000 0.769 99 G HN 0.711 nan 8.290 nan 0.000 0.507 100 K N -0.822 119.689 120.400 0.186 0.000 2.555 100 K HA 0.158 4.472 4.320 -0.010 0.000 0.193 100 K C 2.369 179.025 176.600 0.094 0.000 1.032 100 K CA 0.620 57.032 56.287 0.209 0.000 1.004 100 K CB -0.009 32.599 32.500 0.179 0.000 0.804 100 K HN 0.429 nan 8.250 nan 0.000 0.496 101 L N 2.022 123.298 121.223 0.088 0.000 2.131 101 L HA -0.230 4.104 4.340 -0.010 0.000 0.210 101 L C 2.330 179.150 176.870 -0.083 0.000 1.092 101 L CA 1.690 56.541 54.840 0.019 0.000 0.759 101 L CB -0.434 41.645 42.059 0.033 0.000 0.903 101 L HN 0.244 nan 8.230 nan 0.000 0.435 102 Q N -1.879 117.842 119.800 -0.133 0.000 2.368 102 Q HA -0.238 4.097 4.340 -0.010 0.000 0.210 102 Q C 1.089 176.895 176.000 -0.323 0.000 0.982 102 Q CA 2.140 57.798 55.803 -0.241 0.000 0.884 102 Q CB -0.636 27.921 28.738 -0.302 0.000 0.933 102 Q HN 0.674 nan 8.270 nan 0.000 0.460 103 H N -0.438 118.585 119.070 -0.079 0.000 2.586 103 H HA 0.225 4.775 4.556 -0.010 0.000 0.273 103 H C -0.290 174.961 175.328 -0.128 0.000 0.997 103 H CA -0.737 55.233 56.048 -0.130 0.000 1.177 103 H CB 0.577 30.181 29.762 -0.263 0.000 1.471 103 H HN 0.124 nan 8.280 nan 0.000 0.538 104 L N 2.656 123.861 121.223 -0.031 0.000 2.559 104 L HA 0.015 4.349 4.340 -0.010 0.000 0.274 104 L C -0.134 176.761 176.870 0.041 0.000 1.205 104 L CA 0.242 55.067 54.840 -0.026 0.000 0.907 104 L CB 0.335 42.343 42.059 -0.084 0.000 1.153 104 L HN 0.174 nan 8.230 nan 0.000 0.490 105 E N 4.716 124.973 120.200 0.095 0.000 2.179 105 E HA 0.403 4.747 4.350 -0.010 0.000 0.275 105 E C -0.420 176.336 176.600 0.259 0.000 0.945 105 E CA -1.007 55.464 56.400 0.118 0.000 0.792 105 E CB 1.377 31.110 29.700 0.055 0.000 1.125 105 E HN 0.428 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.645 120.500 0.242 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.327 56.100 0.378 0.000 0.921 106 R CB 0.000 30.431 30.300 0.218 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535