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 1frl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDSCI 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 0.000 177.679 177.584 0.159 0.000 1.274 1 A CA 0.000 52.129 52.037 0.153 0.000 0.836 1 A CB 0.000 19.052 19.000 0.087 0.000 0.831 2 F N 0.643 120.606 119.950 0.021 0.000 2.377 2 F HA 0.652 5.173 4.527 -0.010 0.000 0.328 2 F C 0.459 176.288 175.800 0.048 0.000 1.094 2 F CA -0.359 57.668 58.000 0.046 0.000 1.093 2 F CB 2.044 41.066 39.000 0.036 0.000 1.214 2 F HN 0.366 nan 8.300 nan 0.000 0.518 3 V N 3.190 123.225 119.914 0.202 0.000 2.588 3 V HA 0.424 4.539 4.120 -0.009 0.000 0.304 3 V C -0.724 175.512 176.094 0.237 0.000 1.042 3 V CA -0.959 61.453 62.300 0.187 0.000 0.877 3 V CB 1.922 33.844 31.823 0.165 0.000 0.996 3 V HN 0.440 nan 8.190 nan 0.000 0.425 4 V N 4.465 124.508 119.914 0.215 0.000 2.465 4 V HA 0.545 4.660 4.120 -0.009 0.000 0.279 4 V C 0.719 176.972 176.094 0.266 0.000 1.045 4 V CA 0.034 62.463 62.300 0.214 0.000 0.938 4 V CB 1.544 33.417 31.823 0.083 0.000 0.986 4 V HN 1.110 nan 8.190 nan 0.000 0.467 5 T N -0.084 114.545 114.554 0.125 0.000 2.797 5 T HA 0.284 4.629 4.350 -0.009 0.000 0.267 5 T C 0.938 175.352 174.700 -0.476 0.000 0.986 5 T CA 0.099 61.935 62.100 -0.441 0.000 0.999 5 T CB 0.804 69.489 68.868 -0.305 0.000 1.508 5 T HN 0.513 nan 8.240 nan 0.000 0.595 6 D N 0.155 120.038 120.400 -0.862 0.000 2.158 6 D HA -0.168 4.467 4.640 -0.009 0.000 0.197 6 D C 1.815 178.120 176.300 0.009 0.000 0.995 6 D CA 1.222 55.027 54.000 -0.325 0.000 0.846 6 D CB -0.234 40.485 40.800 -0.134 0.000 0.941 6 D HN 0.516 nan 8.370 nan 0.000 0.456 7 N N -0.781 117.958 118.700 0.066 0.000 2.494 7 N HA -0.084 4.650 4.740 -0.009 0.000 0.182 7 N C 1.371 176.990 175.510 0.182 0.000 1.076 7 N CA 0.326 53.458 53.050 0.137 0.000 0.908 7 N CB -0.413 38.159 38.487 0.142 0.000 0.967 7 N HN 0.325 nan 8.380 nan 0.000 0.449 8 C N 0.019 119.463 119.300 0.240 0.000 2.435 8 C HA 0.189 4.644 4.460 -0.009 0.000 0.279 8 C C 0.983 176.144 174.990 0.285 0.000 1.321 8 C CA -0.393 58.801 59.018 0.294 0.000 1.752 8 C CB -1.111 26.860 27.740 0.386 0.000 1.959 8 C HN 0.306 nan 8.230 nan 0.000 0.500 9 I N 2.476 123.209 120.570 0.271 0.000 2.752 9 I HA 0.029 4.194 4.170 -0.009 0.000 0.289 9 I C 1.096 177.188 176.117 -0.041 0.000 1.197 9 I CA 0.751 62.117 61.300 0.110 0.000 1.432 9 I CB 0.254 38.234 38.000 -0.034 0.000 1.359 9 I HN 0.422 nan 8.210 nan 0.000 0.571 10 K N 2.427 122.744 120.400 -0.138 0.000 3.426 10 K HA -0.235 4.080 4.320 -0.009 0.000 0.315 10 K C 0.696 177.180 176.600 -0.194 0.000 1.293 10 K CA 1.017 57.118 56.287 -0.310 0.000 0.955 10 K CB -1.882 30.127 32.500 -0.820 0.000 1.238 10 K HN 0.770 nan 8.250 nan 0.000 0.441 11 C N 0.148 119.367 119.300 -0.135 0.000 2.426 11 C HA 0.102 4.556 4.460 -0.009 0.000 0.318 11 C C 1.136 175.889 174.990 -0.396 0.000 1.451 11 C CA 0.089 58.920 59.018 -0.312 0.000 2.090 11 C CB 0.026 27.618 27.740 -0.247 0.000 2.151 11 C HN 0.567 nan 8.230 nan 0.000 0.608 12 K N 0.469 120.774 120.400 -0.158 0.000 3.777 12 K HA -0.247 4.068 4.320 -0.009 0.000 0.276 12 K C -0.116 176.422 176.600 -0.103 0.000 0.877 12 K CA 0.134 56.374 56.287 -0.079 0.000 0.724 12 K CB -1.071 31.390 32.500 -0.064 0.000 1.589 12 K HN 0.688 nan 8.250 nan 0.000 0.444 13 Y N 0.142 120.429 120.300 -0.022 0.000 2.373 13 Y HA -0.185 4.360 4.550 -0.009 0.000 0.293 13 Y C 2.175 178.029 175.900 -0.076 0.000 1.129 13 Y CA 1.649 59.725 58.100 -0.040 0.000 1.226 13 Y CB 0.044 38.483 38.460 -0.035 0.000 1.000 13 Y HN 0.751 nan 8.280 nan 0.000 0.549 14 T N -3.910 110.671 114.554 0.043 0.000 7.366 14 T HA -0.351 3.994 4.350 -0.009 0.000 0.298 14 T C 0.864 175.485 174.700 -0.131 0.000 2.046 14 T CA 1.040 63.084 62.100 -0.093 0.000 3.126 14 T CB -1.943 66.869 68.868 -0.093 0.000 2.130 14 T HN 0.432 nan 8.240 nan 0.000 1.215 15 D N 1.081 121.432 120.400 -0.081 0.000 2.158 15 D HA -0.148 4.487 4.640 -0.009 0.000 0.197 15 D C 2.609 178.799 176.300 -0.183 0.000 0.995 15 D CA 1.894 55.825 54.000 -0.115 0.000 0.846 15 D CB -0.752 39.983 40.800 -0.108 0.000 0.941 15 D HN 1.012 nan 8.370 nan 0.000 0.456 16 C N 0.570 119.710 119.300 -0.266 0.000 2.411 16 C HA -0.083 4.372 4.460 -0.009 0.000 0.279 16 C C 2.874 177.546 174.990 -0.529 0.000 1.288 16 C CA 0.729 59.516 59.018 -0.385 0.000 1.764 16 C CB -1.584 25.833 27.740 -0.538 0.000 1.974 16 C HN 0.272 nan 8.230 nan 0.000 0.498 17 V N -0.190 119.376 119.914 -0.580 0.000 2.809 17 V HA -0.083 4.032 4.120 -0.009 0.000 0.256 17 V C 2.421 178.415 176.094 -0.166 0.000 1.080 17 V CA 2.253 64.301 62.300 -0.419 0.000 1.102 17 V CB -1.023 30.615 31.823 -0.309 0.000 0.705 17 V HN 0.513 nan 8.190 nan 0.000 0.475 18 E N 0.526 120.640 120.200 -0.144 0.000 2.085 18 E HA -0.156 4.188 4.350 -0.009 0.000 0.194 18 E C 2.077 178.643 176.600 -0.056 0.000 0.994 18 E CA 1.870 58.220 56.400 -0.084 0.000 0.801 18 E CB -0.335 29.318 29.700 -0.077 0.000 0.743 18 E HN 0.482 nan 8.360 nan 0.000 0.453 19 V N -0.279 119.599 119.914 -0.060 0.000 3.406 19 V HA 0.007 4.122 4.120 -0.009 0.000 0.263 19 V C 0.533 176.624 176.094 -0.006 0.000 1.172 19 V CA 0.121 62.399 62.300 -0.037 0.000 1.140 19 V CB -0.008 31.785 31.823 -0.051 0.000 0.784 19 V HN 0.375 nan 8.190 nan 0.000 0.467 20 C N 3.849 123.173 119.300 0.040 0.000 2.651 20 C HA 0.231 4.686 4.460 -0.009 0.000 0.410 20 C C 0.221 175.235 174.990 0.040 0.000 1.372 20 C CA -0.826 58.248 59.018 0.093 0.000 1.707 20 C CB 0.430 28.317 27.740 0.246 0.000 2.501 20 C HN 0.525 nan 8.230 nan 0.000 0.598 21 P HA -0.052 nan 4.420 nan 0.000 0.225 21 P C 0.786 178.092 177.300 0.009 0.000 1.156 21 P CA 1.512 64.614 63.100 0.004 0.000 0.787 21 P CB -0.071 31.625 31.700 -0.006 0.000 0.802 22 V N -4.951 114.973 119.914 0.017 0.000 3.477 22 V HA 0.305 4.419 4.120 -0.009 0.000 0.297 22 V C -0.200 175.904 176.094 0.016 0.000 1.433 22 V CA -0.270 62.037 62.300 0.011 0.000 1.052 22 V CB -0.968 30.856 31.823 0.003 0.000 0.895 22 V HN -0.094 nan 8.190 nan 0.000 0.438 23 D N 1.364 121.788 120.400 0.039 0.000 2.746 23 D HA -0.176 4.459 4.640 -0.009 0.000 0.241 23 D C 0.679 176.984 176.300 0.008 0.000 1.140 23 D CA 1.216 55.239 54.000 0.037 0.000 0.707 23 D CB -1.313 39.483 40.800 -0.006 0.000 1.034 23 D HN 0.913 nan 8.370 nan 0.000 0.423 24 C N -1.144 118.173 119.300 0.030 0.000 2.668 24 C HA 0.498 4.952 4.460 -0.009 0.000 0.301 24 C C 0.689 175.652 174.990 -0.045 0.000 1.351 24 C CA -1.040 57.997 59.018 0.031 0.000 1.757 24 C CB -1.408 26.337 27.740 0.009 0.000 2.179 24 C HN 0.170 nan 8.230 nan 0.000 0.586 25 F N 1.055 120.984 119.950 -0.036 0.000 2.399 25 F HA 0.612 5.135 4.527 -0.008 0.000 0.334 25 F C 0.106 175.782 175.800 -0.207 0.000 1.097 25 F CA -0.235 57.767 58.000 0.003 0.000 1.076 25 F CB 0.783 39.761 39.000 -0.036 0.000 1.162 25 F HN 0.133 nan 8.300 nan 0.000 0.495 26 Y N 0.769 121.228 120.300 0.263 0.000 2.462 26 Y HA 0.337 4.886 4.550 -0.002 0.000 0.346 26 Y C -0.282 175.776 175.900 0.263 0.000 0.976 26 Y CA -1.150 57.107 58.100 0.261 0.000 1.044 26 Y CB 1.791 40.430 38.460 0.299 0.000 1.230 26 Y HN 0.474 nan 8.280 nan 0.000 0.455 27 E N 1.322 121.641 120.200 0.200 0.000 2.175 27 E HA 0.619 4.964 4.350 -0.009 0.000 0.278 27 E C -0.520 175.724 176.600 -0.594 0.000 0.969 27 E CA -0.494 55.850 56.400 -0.094 0.000 0.796 27 E CB 1.213 30.851 29.700 -0.104 0.000 1.104 27 E HN 0.911 nan 8.360 nan 0.000 0.395 28 G N 3.376 111.541 108.800 -1.059 0.000 2.735 28 G HA2 0.339 4.294 3.960 -0.009 0.000 0.301 28 G HA3 0.339 4.294 3.960 -0.009 0.000 0.301 28 G C -2.138 172.369 174.900 -0.654 0.000 1.279 28 G CA -1.324 42.769 45.100 -1.678 0.000 1.019 28 G HN 0.360 nan 8.290 nan 0.000 0.497 29 P HA -0.090 nan 4.420 nan 0.000 0.215 29 P C 0.803 178.024 177.300 -0.132 0.000 1.157 29 P CA 1.660 64.643 63.100 -0.195 0.000 0.874 29 P CB 0.227 31.863 31.700 -0.107 0.000 0.790 30 N N -3.195 115.463 118.700 -0.070 0.000 2.387 30 N HA 0.170 4.905 4.740 -0.009 0.000 0.259 30 N C -0.700 174.900 175.510 0.150 0.000 1.369 30 N CA -0.506 52.536 53.050 -0.014 0.000 0.867 30 N CB -0.309 38.143 38.487 -0.058 0.000 1.341 30 N HN 0.050 nan 8.380 nan 0.000 0.495 31 F N -0.126 119.792 119.950 -0.052 0.000 2.719 31 F HA 0.650 5.170 4.527 -0.012 0.000 0.309 31 F C -2.233 173.631 175.800 0.107 0.000 1.138 31 F CA -1.185 56.872 58.000 0.094 0.000 0.943 31 F CB 0.922 40.079 39.000 0.262 0.000 1.304 31 F HN -0.130 nan 8.300 nan 0.000 0.445 32 L N 3.659 124.704 121.223 -0.296 0.000 2.354 32 L HA 0.865 5.199 4.340 -0.009 0.000 0.269 32 L C -0.813 175.865 176.870 -0.319 0.000 1.005 32 L CA -0.848 53.915 54.840 -0.129 0.000 0.819 32 L CB 2.102 44.191 42.059 0.050 0.000 1.311 32 L HN 0.578 nan 8.230 nan 0.000 0.423 33 V N -0.312 119.660 119.914 0.096 0.000 3.074 33 V HA 0.666 4.780 4.120 -0.009 0.000 0.314 33 V C -0.413 175.727 176.094 0.077 0.000 1.117 33 V CA -0.839 61.480 62.300 0.032 0.000 1.014 33 V CB 2.064 33.937 31.823 0.084 0.000 1.057 33 V HN 0.538 nan 8.190 nan 0.000 0.438 34 I N 2.062 122.596 120.570 -0.060 0.000 2.377 34 I HA 0.373 4.538 4.170 -0.009 0.000 0.293 34 I C -0.286 175.828 176.117 -0.004 0.000 0.987 34 I CA -0.578 60.588 61.300 -0.223 0.000 1.185 34 I CB 1.211 39.031 38.000 -0.300 0.000 1.341 34 I HN 0.775 nan 8.210 nan 0.000 0.455 35 H N 9.050 128.124 119.070 0.007 0.000 2.878 35 H HA 0.173 4.722 4.556 -0.012 0.000 0.290 35 H C -1.815 173.499 175.328 -0.024 0.000 1.065 35 H CA -2.118 53.917 56.048 -0.021 0.000 1.477 35 H CB 1.428 31.198 29.762 0.015 0.000 1.484 35 H HN 0.362 nan 8.280 nan 0.000 0.504 36 P HA -0.106 nan 4.420 nan 0.000 0.221 36 P C 0.603 177.997 177.300 0.157 0.000 1.150 36 P CA 0.797 63.969 63.100 0.121 0.000 0.800 36 P CB 0.725 32.445 31.700 0.034 0.000 0.787 37 D N -0.340 120.218 120.400 0.262 0.000 2.183 37 D HA -0.082 4.553 4.640 -0.009 0.000 0.203 37 D C 2.115 178.436 176.300 0.035 0.000 0.969 37 D CA 1.170 55.242 54.000 0.120 0.000 0.842 37 D CB -0.512 40.349 40.800 0.101 0.000 0.957 37 D HN 0.190 nan 8.370 nan 0.000 0.484 38 S N -0.521 115.180 115.700 0.002 0.000 2.478 38 S HA -0.042 4.422 4.470 -0.009 0.000 0.222 38 S C 1.039 175.644 174.600 0.008 0.000 1.008 38 S CA -0.288 57.886 58.200 -0.043 0.000 0.928 38 S CB -0.191 62.905 63.200 -0.174 0.000 0.781 38 S HN 0.310 nan 8.310 nan 0.000 0.518 39 C N 3.175 122.498 119.300 0.040 0.000 2.653 39 C HA 0.389 4.843 4.460 -0.009 0.000 0.421 39 C C 1.625 176.641 174.990 0.044 0.000 1.334 39 C CA -0.589 58.448 59.018 0.032 0.000 1.885 39 C CB -1.047 26.730 27.740 0.061 0.000 2.645 39 C HN 0.668 nan 8.230 nan 0.000 0.601 40 I N 1.451 122.036 120.570 0.027 0.000 3.904 40 I HA 0.304 4.469 4.170 -0.009 0.000 0.333 40 I C 0.399 176.549 176.117 0.054 0.000 1.361 40 I CA 0.115 61.435 61.300 0.033 0.000 1.116 40 I CB -0.463 37.545 38.000 0.012 0.000 1.028 40 I HN 0.612 nan 8.210 nan 0.000 0.398 41 D N 1.665 122.119 120.400 0.090 0.000 2.837 41 D HA -0.220 4.415 4.640 -0.009 0.000 0.230 41 D C 1.552 177.874 176.300 0.037 0.000 1.152 41 D CA 1.186 55.297 54.000 0.185 0.000 0.736 41 D CB -1.267 39.690 40.800 0.262 0.000 1.084 41 D HN 0.826 nan 8.370 nan 0.000 0.429 42 C N -1.110 118.133 119.300 -0.095 0.000 2.437 42 C HA 0.410 4.865 4.460 -0.009 0.000 0.283 42 C C 2.096 176.961 174.990 -0.209 0.000 1.424 42 C CA 1.002 59.954 59.018 -0.111 0.000 1.782 42 C CB -0.581 27.103 27.740 -0.094 0.000 1.833 42 C HN 0.979 nan 8.230 nan 0.000 0.532 43 A N -0.307 122.182 122.820 -0.551 0.000 2.945 43 A HA -0.214 4.101 4.320 -0.009 0.000 0.263 43 A C 1.086 178.437 177.584 -0.390 0.000 1.293 43 A CA 1.314 52.899 52.037 -0.753 0.000 0.944 43 A CB -2.112 16.783 19.000 -0.175 0.000 1.093 43 A HN 0.654 nan 8.150 nan 0.000 0.786 44 L N -0.377 120.685 121.223 -0.269 0.000 2.275 44 L HA -0.134 4.200 4.340 -0.009 0.000 0.215 44 L C 2.740 179.540 176.870 -0.116 0.000 1.119 44 L CA 2.273 57.027 54.840 -0.143 0.000 0.790 44 L CB -1.103 40.898 42.059 -0.096 0.000 0.919 44 L HN 1.019 nan 8.230 nan 0.000 0.443 45 C N -1.482 117.739 119.300 -0.131 0.000 2.467 45 C HA -0.015 4.439 4.460 -0.009 0.000 0.279 45 C C 2.395 177.366 174.990 -0.031 0.000 1.347 45 C CA 0.303 59.300 59.018 -0.035 0.000 1.748 45 C CB -1.257 26.564 27.740 0.135 0.000 1.977 45 C HN 0.674 nan 8.230 nan 0.000 0.501 46 E N 2.595 122.767 120.200 -0.047 0.000 2.274 46 E HA -0.025 4.320 4.350 -0.009 0.000 0.194 46 E C -0.731 175.848 176.600 -0.035 0.000 0.996 46 E CA 0.878 57.281 56.400 0.005 0.000 0.840 46 E CB -1.409 28.355 29.700 0.107 0.000 0.772 46 E HN 0.446 nan 8.360 nan 0.000 0.491 47 P HA -0.104 nan 4.420 nan 0.000 0.223 47 P C 0.889 178.151 177.300 -0.064 0.000 1.151 47 P CA 0.995 64.066 63.100 -0.048 0.000 0.787 47 P CB 0.169 31.845 31.700 -0.040 0.000 0.788 48 E N -1.276 118.882 120.200 -0.069 0.000 2.371 48 E HA -0.031 4.314 4.350 -0.009 0.000 0.194 48 E C 0.530 177.066 176.600 -0.106 0.000 1.012 48 E CA 0.131 56.478 56.400 -0.087 0.000 0.860 48 E CB -0.865 28.780 29.700 -0.091 0.000 0.811 48 E HN 0.161 nan 8.360 nan 0.000 0.502 49 C N 3.201 122.448 119.300 -0.088 0.000 2.624 49 C HA 0.124 4.579 4.460 -0.009 0.000 0.397 49 C C -1.154 173.752 174.990 -0.140 0.000 1.331 49 C CA -1.547 57.419 59.018 -0.087 0.000 1.716 49 C CB 0.092 27.814 27.740 -0.031 0.000 2.452 49 C HN 0.093 nan 8.230 nan 0.000 0.586 50 P HA -0.030 nan 4.420 nan 0.000 0.218 50 P C 1.129 178.315 177.300 -0.190 0.000 1.149 50 P CA 1.538 64.418 63.100 -0.368 0.000 0.817 50 P CB 0.077 31.284 31.700 -0.823 0.000 0.785 51 A N -1.027 121.773 122.820 -0.034 0.000 2.238 51 A HA -0.053 4.262 4.320 -0.009 0.000 0.208 51 A C 0.744 178.367 177.584 0.064 0.000 1.177 51 A CA 0.350 52.465 52.037 0.130 0.000 0.804 51 A CB -0.805 18.365 19.000 0.285 0.000 0.823 51 A HN 0.005 nan 8.150 nan 0.000 0.482 52 Q N -2.264 117.530 119.800 -0.009 0.000 2.435 52 Q HA -0.274 4.061 4.340 -0.009 0.000 0.312 52 Q C 0.877 176.826 176.000 -0.086 0.000 1.333 52 Q CA 0.823 56.587 55.803 -0.065 0.000 0.883 52 Q CB -2.172 26.536 28.738 -0.050 0.000 1.170 52 Q HN 0.859 nan 8.270 nan 0.000 0.443 53 A N -0.788 122.018 122.820 -0.024 0.000 2.267 53 A HA 0.251 4.565 4.320 -0.009 0.000 0.213 53 A C 0.895 178.481 177.584 0.002 0.000 1.192 53 A CA -0.070 51.997 52.037 0.051 0.000 0.851 53 A CB 0.553 19.636 19.000 0.138 0.000 0.881 53 A HN 0.374 nan 8.150 nan 0.000 0.494 54 I N 0.265 120.766 120.570 -0.115 0.000 2.396 54 I HA 0.425 4.590 4.170 -0.009 0.000 0.292 54 I C -0.928 175.016 176.117 -0.288 0.000 0.999 54 I CA -0.194 61.099 61.300 -0.010 0.000 1.310 54 I CB 1.053 39.132 38.000 0.133 0.000 1.404 54 I HN 0.107 nan 8.210 nan 0.000 0.496 55 F N 2.782 122.804 119.950 0.121 0.000 2.599 55 F HA 0.289 4.810 4.527 -0.010 0.000 0.311 55 F C 0.475 176.092 175.800 -0.304 0.000 1.076 55 F CA -0.756 57.232 58.000 -0.021 0.000 0.937 55 F CB 1.868 40.836 39.000 -0.053 0.000 1.282 55 F HN 0.260 nan 8.300 nan 0.000 0.460 56 S N 1.098 116.506 115.700 -0.486 0.000 2.560 56 S HA -0.004 4.460 4.470 -0.009 0.000 0.284 56 S C 1.359 175.754 174.600 -0.342 0.000 1.327 56 S CA -0.117 57.477 58.200 -1.009 0.000 1.055 56 S CB 0.595 63.331 63.200 -0.775 0.000 0.868 56 S HN 0.855 nan 8.310 nan 0.000 0.506 57 E N 2.504 122.539 120.200 -0.276 0.000 2.136 57 E HA -0.278 4.066 4.350 -0.009 0.000 0.202 57 E C 0.894 177.446 176.600 -0.080 0.000 1.019 57 E CA 2.224 58.563 56.400 -0.103 0.000 0.819 57 E CB -0.189 29.467 29.700 -0.073 0.000 0.739 57 E HN 0.944 nan 8.360 nan 0.000 0.458 58 D N -1.099 119.243 120.400 -0.097 0.000 2.363 58 D HA -0.062 4.573 4.640 -0.009 0.000 0.226 58 D C 0.751 177.019 176.300 -0.053 0.000 1.020 58 D CA 0.460 54.422 54.000 -0.063 0.000 0.892 58 D CB 0.168 40.937 40.800 -0.051 0.000 0.900 58 D HN 0.267 nan 8.370 nan 0.000 0.531 59 E N -0.028 120.140 120.200 -0.053 0.000 2.630 59 E HA 0.128 4.473 4.350 -0.009 0.000 0.218 59 E C -0.351 176.170 176.600 -0.131 0.000 0.977 59 E CA -0.246 56.142 56.400 -0.021 0.000 1.038 59 E CB 1.382 31.130 29.700 0.081 0.000 1.051 59 E HN 0.081 nan 8.360 nan 0.000 0.487 60 V N 3.973 123.776 119.914 -0.185 0.000 2.540 60 V HA 0.002 4.117 4.120 -0.009 0.000 0.297 60 V C -1.991 173.883 176.094 -0.367 0.000 1.024 60 V CA -0.841 61.230 62.300 -0.382 0.000 1.105 60 V CB 0.020 31.756 31.823 -0.145 0.000 0.938 60 V HN 0.038 nan 8.190 nan 0.000 0.482 61 P HA -0.023 nan 4.420 nan 0.000 0.269 61 P C 0.995 178.207 177.300 -0.147 0.000 1.211 61 P CA -0.011 62.923 63.100 -0.277 0.000 0.781 61 P CB 0.526 32.055 31.700 -0.285 0.000 0.877 62 E N 2.171 122.319 120.200 -0.086 0.000 2.085 62 E HA -0.251 4.094 4.350 -0.009 0.000 0.194 62 E C 0.850 177.435 176.600 -0.025 0.000 0.994 62 E CA 1.808 58.180 56.400 -0.047 0.000 0.801 62 E CB -0.348 29.332 29.700 -0.033 0.000 0.743 62 E HN 0.510 nan 8.360 nan 0.000 0.453 63 D N -0.968 119.420 120.400 -0.020 0.000 2.352 63 D HA -0.110 4.524 4.640 -0.009 0.000 0.232 63 D C 1.371 177.705 176.300 0.056 0.000 1.055 63 D CA 0.287 54.295 54.000 0.013 0.000 0.891 63 D CB -0.233 40.578 40.800 0.017 0.000 0.897 63 D HN 0.267 nan 8.370 nan 0.000 0.529 64 M N -0.278 119.350 119.600 0.046 0.000 2.416 64 M HA 0.110 4.585 4.480 -0.009 0.000 0.337 64 M C 0.982 177.414 176.300 0.219 0.000 1.074 64 M CA -0.271 55.141 55.300 0.187 0.000 0.968 64 M CB 0.897 33.509 32.600 0.020 0.000 1.472 64 M HN -0.180 nan 8.290 nan 0.000 0.539 65 Q N 1.000 120.851 119.800 0.085 0.000 2.368 65 Q HA -0.182 4.153 4.340 -0.009 0.000 0.210 65 Q C 1.101 177.136 176.000 0.058 0.000 0.982 65 Q CA 1.520 57.355 55.803 0.053 0.000 0.884 65 Q CB -0.147 28.596 28.738 0.007 0.000 0.933 65 Q HN 0.599 nan 8.270 nan 0.000 0.460 66 E N -0.363 119.858 120.200 0.036 0.000 2.150 66 E HA -0.107 4.238 4.350 -0.009 0.000 0.193 66 E C 1.507 178.038 176.600 -0.115 0.000 0.985 66 E CA 0.623 56.962 56.400 -0.102 0.000 0.814 66 E CB -0.504 29.038 29.700 -0.264 0.000 0.752 66 E HN 0.298 nan 8.360 nan 0.000 0.466 67 F N 0.657 120.620 119.950 0.022 0.000 2.269 67 F HA -0.062 4.461 4.527 -0.007 0.000 0.301 67 F C 1.860 177.700 175.800 0.066 0.000 1.082 67 F CA 0.755 58.801 58.000 0.077 0.000 1.360 67 F CB -0.272 38.805 39.000 0.127 0.000 1.041 67 F HN -0.011 nan 8.300 nan 0.000 0.512 68 I N -0.429 120.249 120.570 0.180 0.000 2.142 68 I HA -0.335 3.830 4.170 -0.009 0.000 0.240 68 I C 2.559 178.699 176.117 0.039 0.000 1.078 68 I CA 1.631 62.988 61.300 0.096 0.000 1.343 68 I CB -0.582 37.448 38.000 0.049 0.000 1.046 68 I HN 0.172 nan 8.210 nan 0.000 0.405 69 Q N 0.888 120.686 119.800 -0.002 0.000 2.172 69 Q HA -0.140 4.195 4.340 -0.009 0.000 0.200 69 Q C 2.407 178.368 176.000 -0.064 0.000 0.964 69 Q CA 0.952 56.728 55.803 -0.044 0.000 0.855 69 Q CB 0.169 28.870 28.738 -0.061 0.000 0.918 69 Q HN 0.527 nan 8.270 nan 0.000 0.444 70 L N 0.728 121.918 121.223 -0.054 0.000 2.046 70 L HA -0.210 4.125 4.340 -0.009 0.000 0.208 70 L C 2.006 178.861 176.870 -0.025 0.000 1.077 70 L CA 1.268 56.067 54.840 -0.068 0.000 0.747 70 L CB -0.475 41.533 42.059 -0.085 0.000 0.896 70 L HN 0.418 nan 8.230 nan 0.000 0.432 71 N N -0.325 118.411 118.700 0.060 0.000 2.166 71 N HA -0.181 4.553 4.740 -0.009 0.000 0.186 71 N C 1.777 177.220 175.510 -0.112 0.000 1.019 71 N CA 1.310 54.375 53.050 0.026 0.000 0.856 71 N CB 0.031 38.563 38.487 0.076 0.000 0.993 71 N HN 0.348 nan 8.380 nan 0.000 0.426 72 A N 1.783 124.529 122.820 -0.124 0.000 1.898 72 A HA -0.128 4.186 4.320 -0.009 0.000 0.216 72 A C 2.081 179.510 177.584 -0.259 0.000 1.181 72 A CA 1.165 53.079 52.037 -0.206 0.000 0.620 72 A CB -0.195 18.723 19.000 -0.136 0.000 0.819 72 A HN 0.190 nan 8.150 nan 0.000 0.442 73 E N 0.020 120.093 120.200 -0.212 0.000 2.046 73 E HA -0.057 4.288 4.350 -0.009 0.000 0.190 73 E C 2.019 178.432 176.600 -0.311 0.000 0.982 73 E CA 0.832 57.095 56.400 -0.229 0.000 0.800 73 E CB -0.370 29.213 29.700 -0.194 0.000 0.756 73 E HN 0.645 nan 8.360 nan 0.000 0.449 74 L N 0.562 121.553 121.223 -0.386 0.000 2.291 74 L HA -0.011 4.324 4.340 -0.009 0.000 0.214 74 L C 2.385 178.963 176.870 -0.487 0.000 1.120 74 L CA 0.547 54.994 54.840 -0.655 0.000 0.799 74 L CB -0.346 41.111 42.059 -1.004 0.000 0.925 74 L HN 0.035 nan 8.230 nan 0.000 0.446 75 A N -0.409 122.192 122.820 -0.366 0.000 2.014 75 A HA -0.123 4.192 4.320 -0.009 0.000 0.218 75 A C 2.086 179.357 177.584 -0.521 0.000 1.163 75 A CA 1.016 52.791 52.037 -0.436 0.000 0.652 75 A CB -0.148 18.474 19.000 -0.630 0.000 0.808 75 A HN 0.276 nan 8.150 nan 0.000 0.449 76 E N -0.258 119.710 120.200 -0.387 0.000 2.358 76 E HA -0.062 4.283 4.350 -0.009 0.000 0.195 76 E C 1.821 178.342 176.600 -0.131 0.000 1.010 76 E CA 1.461 57.718 56.400 -0.239 0.000 0.856 76 E CB 0.023 29.609 29.700 -0.190 0.000 0.795 76 E HN 0.672 nan 8.360 nan 0.000 0.504 77 V N -4.403 115.437 119.914 -0.124 0.000 3.612 77 V HA 0.246 4.360 4.120 -0.009 0.000 0.268 77 V C 0.601 176.833 176.094 0.230 0.000 1.365 77 V CA -0.487 61.816 62.300 0.004 0.000 1.044 77 V CB -0.038 31.744 31.823 -0.068 0.000 0.820 77 V HN -0.058 nan 8.190 nan 0.000 0.444 78 W N 2.514 123.857 121.300 0.073 0.000 2.303 78 W HA 0.616 5.274 4.660 -0.004 0.000 0.334 78 W C -2.330 174.352 176.519 0.272 0.000 1.197 78 W CA -2.737 54.702 57.345 0.155 0.000 1.262 78 W CB 0.110 29.676 29.460 0.176 0.000 1.153 78 W HN 0.047 nan 8.180 nan 0.000 0.596 79 P HA -0.010 nan 4.420 nan 0.000 0.275 79 P C -0.247 177.174 177.300 0.203 0.000 1.228 79 P CA -0.223 63.045 63.100 0.280 0.000 0.786 79 P CB 0.838 32.613 31.700 0.125 0.000 0.927 80 N N 1.794 120.502 118.700 0.013 0.000 2.492 80 N HA 0.122 4.857 4.740 -0.009 0.000 0.262 80 N C -0.452 174.936 175.510 -0.204 0.000 1.202 80 N CA -0.301 52.494 53.050 -0.426 0.000 0.926 80 N CB 0.282 38.565 38.487 -0.341 0.000 1.078 80 N HN 0.409 nan 8.380 nan 0.000 0.454 81 I N 2.888 123.345 120.570 -0.189 0.000 2.404 81 I HA 0.195 4.360 4.170 -0.009 0.000 0.293 81 I C 0.751 176.822 176.117 -0.078 0.000 0.992 81 I CA -0.327 60.918 61.300 -0.092 0.000 1.149 81 I CB 1.560 39.523 38.000 -0.061 0.000 1.315 81 I HN 0.690 nan 8.210 nan 0.000 0.446 82 T N 1.552 116.067 114.554 -0.064 0.000 3.043 82 T HA 0.380 4.724 4.350 -0.009 0.000 0.272 82 T C 0.249 174.917 174.700 -0.052 0.000 0.990 82 T CA -0.254 61.817 62.100 -0.048 0.000 0.897 82 T CB 0.067 68.910 68.868 -0.041 0.000 1.111 82 T HN 0.588 nan 8.240 nan 0.000 0.529 83 E N 1.390 121.555 120.200 -0.058 0.000 2.222 83 E HA 0.389 4.734 4.350 -0.009 0.000 0.267 83 E C -0.860 175.699 176.600 -0.069 0.000 0.884 83 E CA -0.903 55.464 56.400 -0.056 0.000 0.764 83 E CB 2.436 32.110 29.700 -0.043 0.000 1.169 83 E HN 0.151 nan 8.360 nan 0.000 0.413 84 K N 2.730 123.087 120.400 -0.071 0.000 2.440 84 K HA -0.016 4.299 4.320 -0.009 0.000 0.270 84 K C -0.045 176.523 176.600 -0.052 0.000 0.980 84 K CA 0.594 56.838 56.287 -0.071 0.000 0.953 84 K CB 0.535 32.999 32.500 -0.060 0.000 0.925 84 K HN 0.535 nan 8.250 nan 0.000 0.497 85 K N 1.659 122.031 120.400 -0.046 0.000 2.318 85 K HA 0.274 4.588 4.320 -0.009 0.000 0.265 85 K C -1.027 175.560 176.600 -0.021 0.000 1.055 85 K CA -0.928 55.338 56.287 -0.035 0.000 0.896 85 K CB 0.682 33.156 32.500 -0.043 0.000 1.479 85 K HN 0.398 nan 8.250 nan 0.000 0.449 86 D N 1.956 122.346 120.400 -0.017 0.000 2.372 86 D HA 0.216 4.850 4.640 -0.009 0.000 0.243 86 D C -2.106 174.188 176.300 -0.010 0.000 1.121 86 D CA -0.776 53.221 54.000 -0.004 0.000 0.898 86 D CB 0.970 41.765 40.800 -0.007 0.000 1.202 86 D HN 0.225 nan 8.370 nan 0.000 0.428 87 P HA 0.026 nan 4.420 nan 0.000 0.268 87 P C 0.084 177.331 177.300 -0.088 0.000 1.208 87 P CA -0.132 62.935 63.100 -0.054 0.000 0.777 87 P CB 0.610 32.304 31.700 -0.010 0.000 0.875 88 L N 4.269 125.409 121.223 -0.138 0.000 2.499 88 L HA -0.035 4.300 4.340 -0.009 0.000 0.281 88 L C -1.056 175.772 176.870 -0.069 0.000 1.234 88 L CA -0.913 53.866 54.840 -0.102 0.000 0.839 88 L CB -0.161 41.822 42.059 -0.126 0.000 1.104 88 L HN 0.405 nan 8.230 nan 0.000 0.500 89 P HA -0.120 nan 4.420 nan 0.000 0.215 89 P C 0.182 177.494 177.300 0.019 0.000 1.153 89 P CA 1.148 64.246 63.100 -0.003 0.000 0.853 89 P CB 0.206 31.908 31.700 0.004 0.000 0.788 90 D N -1.813 118.617 120.400 0.049 0.000 2.427 90 D HA 0.238 4.873 4.640 -0.009 0.000 0.224 90 D C 1.562 177.944 176.300 0.138 0.000 1.157 90 D CA -0.055 54.010 54.000 0.108 0.000 0.828 90 D CB -0.512 40.402 40.800 0.190 0.000 0.974 90 D HN -0.036 nan 8.370 nan 0.000 0.498 91 A N 0.942 123.774 122.820 0.020 0.000 1.948 91 A HA -0.253 4.062 4.320 -0.009 0.000 0.220 91 A C 1.854 179.458 177.584 0.034 0.000 1.177 91 A CA 1.615 53.608 52.037 -0.073 0.000 0.636 91 A CB -0.236 18.539 19.000 -0.376 0.000 0.815 91 A HN 0.264 nan 8.150 nan 0.000 0.449 92 E N 0.037 120.287 120.200 0.083 0.000 2.478 92 E HA 0.015 4.360 4.350 -0.009 0.000 0.194 92 E C 0.745 177.380 176.600 0.058 0.000 1.045 92 E CA 0.795 57.266 56.400 0.118 0.000 0.868 92 E CB -0.359 29.417 29.700 0.125 0.000 0.885 92 E HN 0.490 nan 8.360 nan 0.000 0.505 93 D N 0.347 120.756 120.400 0.015 0.000 2.117 93 D HA -0.104 4.530 4.640 -0.009 0.000 0.198 93 D C 0.807 176.983 176.300 -0.206 0.000 0.982 93 D CA 0.946 54.868 54.000 -0.129 0.000 0.828 93 D CB -0.254 40.412 40.800 -0.223 0.000 0.967 93 D HN 0.370 nan 8.370 nan 0.000 0.464 94 W N 1.180 122.464 121.300 -0.027 0.000 2.770 94 W HA 0.031 4.687 4.660 -0.007 0.000 0.256 94 W C 0.584 177.108 176.519 0.009 0.000 1.291 94 W CA -0.443 56.885 57.345 -0.029 0.000 1.396 94 W CB 0.160 29.579 29.460 -0.068 0.000 1.114 94 W HN -0.198 nan 8.180 nan 0.000 0.637 95 D N 0.272 120.801 120.400 0.214 0.000 2.368 95 D HA 0.180 4.815 4.640 -0.009 0.000 0.268 95 D C 1.219 177.607 176.300 0.147 0.000 1.298 95 D CA 1.711 55.831 54.000 0.199 0.000 0.938 95 D CB 0.493 41.434 40.800 0.235 0.000 1.101 95 D HN 0.312 nan 8.370 nan 0.000 0.509 96 G N 2.622 111.509 108.800 0.146 0.000 2.231 96 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.206 96 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.206 96 G C 0.340 175.303 174.900 0.105 0.000 0.996 96 G CA 0.025 45.190 45.100 0.108 0.000 0.645 96 G HN 0.560 nan 8.290 nan 0.000 0.498 97 V N 2.805 122.801 119.914 0.138 0.000 2.572 97 V HA 0.421 4.535 4.120 -0.009 0.000 0.291 97 V C 1.021 177.216 176.094 0.169 0.000 1.039 97 V CA 0.675 63.062 62.300 0.146 0.000 1.055 97 V CB 1.192 33.148 31.823 0.222 0.000 0.969 97 V HN 0.720 nan 8.190 nan 0.000 0.482 98 K N 3.568 124.050 120.400 0.136 0.000 2.090 98 K HA 0.664 4.979 4.320 -0.009 0.000 0.250 98 K C 0.750 177.444 176.600 0.157 0.000 1.004 98 K CA 0.150 56.515 56.287 0.130 0.000 0.919 98 K CB 1.055 33.612 32.500 0.094 0.000 1.045 98 K HN 1.009 nan 8.250 nan 0.000 0.471 99 G N 1.189 110.077 108.800 0.146 0.000 2.198 99 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.257 99 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.257 99 G C 0.252 175.259 174.900 0.178 0.000 1.042 99 G CA 0.512 45.697 45.100 0.142 0.000 0.791 99 G HN 0.700 nan 8.290 nan 0.000 0.502 100 K N -0.862 119.664 120.400 0.210 0.000 2.525 100 K HA 0.218 4.532 4.320 -0.009 0.000 0.192 100 K C 2.340 179.028 176.600 0.148 0.000 1.029 100 K CA 0.481 56.917 56.287 0.249 0.000 1.029 100 K CB 0.043 32.653 32.500 0.183 0.000 0.814 100 K HN 0.381 nan 8.250 nan 0.000 0.503 101 L N 2.107 123.395 121.223 0.108 0.000 2.131 101 L HA -0.211 4.124 4.340 -0.009 0.000 0.210 101 L C 2.212 179.040 176.870 -0.070 0.000 1.092 101 L CA 1.706 56.557 54.840 0.019 0.000 0.759 101 L CB -0.356 41.711 42.059 0.014 0.000 0.903 101 L HN 0.219 nan 8.230 nan 0.000 0.435 102 Q N -2.193 117.540 119.800 -0.110 0.000 2.364 102 Q HA -0.221 4.114 4.340 -0.009 0.000 0.209 102 Q C 1.197 177.016 176.000 -0.302 0.000 0.977 102 Q CA 1.986 57.660 55.803 -0.214 0.000 0.885 102 Q CB -0.659 27.917 28.738 -0.270 0.000 0.941 102 Q HN 0.616 nan 8.270 nan 0.000 0.464 103 H N -0.142 118.882 119.070 -0.077 0.000 2.539 103 H HA 0.252 4.802 4.556 -0.009 0.000 0.269 103 H C -0.037 175.221 175.328 -0.116 0.000 0.980 103 H CA -0.529 55.445 56.048 -0.123 0.000 1.152 103 H CB 0.395 30.013 29.762 -0.241 0.000 1.407 103 H HN 0.142 nan 8.280 nan 0.000 0.564 104 L N 1.953 123.167 121.223 -0.015 0.000 2.490 104 L HA 0.035 4.370 4.340 -0.009 0.000 0.274 104 L C -0.164 176.737 176.870 0.051 0.000 1.201 104 L CA 0.329 55.163 54.840 -0.009 0.000 0.869 104 L CB 0.624 42.637 42.059 -0.078 0.000 1.123 104 L HN 0.199 nan 8.230 nan 0.000 0.484 105 E N 4.746 125.012 120.200 0.110 0.000 2.183 105 E HA 0.364 4.709 4.350 -0.009 0.000 0.271 105 E C -0.758 176.002 176.600 0.266 0.000 0.919 105 E CA -0.847 55.627 56.400 0.124 0.000 0.781 105 E CB 1.820 31.562 29.700 0.069 0.000 1.140 105 E HN 0.545 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.655 120.500 0.258 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.346 56.100 0.410 0.000 0.921 106 R CB 0.000 30.436 30.300 0.226 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535