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 3g4s_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.707 176.600 0.179 0.000 1.382 7 E CA 0.000 56.495 56.400 0.158 0.000 0.976 7 E CB 0.000 29.741 29.700 0.067 0.000 0.812 8 R N 1.218 121.870 120.500 0.254 0.000 2.747 8 R HA 0.689 5.029 4.340 0.000 0.000 0.272 8 R C -1.724 174.708 176.300 0.220 0.000 1.032 8 R CA -0.858 55.366 56.100 0.206 0.000 0.896 8 R CB 1.164 31.569 30.300 0.174 0.000 1.253 8 R HN 0.149 nan 8.270 nan 0.000 0.461 9 V N 1.683 121.688 119.914 0.151 0.000 2.384 9 V HA 0.498 4.618 4.120 0.000 0.000 0.287 9 V C -0.492 175.683 176.094 0.134 0.000 1.020 9 V CA -0.607 61.773 62.300 0.134 0.000 0.850 9 V CB 1.509 33.380 31.823 0.080 0.000 0.987 9 V HN 0.522 nan 8.190 nan 0.000 0.436 10 V N 3.003 123.021 119.914 0.173 0.000 2.680 10 V HA 0.502 4.622 4.120 0.000 0.000 0.309 10 V C 0.111 176.282 176.094 0.129 0.000 1.052 10 V CA -0.604 61.792 62.300 0.160 0.000 0.908 10 V CB 2.287 34.266 31.823 0.261 0.000 1.001 10 V HN 0.832 nan 8.190 nan 0.000 0.431 11 T N 5.711 120.321 114.554 0.094 0.000 2.733 11 T HA 0.493 4.843 4.350 0.000 0.000 0.294 11 T C -0.153 174.567 174.700 0.034 0.000 0.956 11 T CA -0.153 61.979 62.100 0.053 0.000 0.987 11 T CB 0.221 69.110 68.868 0.034 0.000 0.920 11 T HN 0.327 nan 8.240 nan 0.000 0.470 12 I N 7.094 127.645 120.570 -0.032 0.000 2.297 12 I HA 0.283 4.453 4.170 0.000 0.000 0.291 12 I C -2.069 173.914 176.117 -0.224 0.000 1.033 12 I CA -3.418 57.747 61.300 -0.224 0.000 1.253 12 I CB 0.766 38.657 38.000 -0.183 0.000 1.396 12 I HN 0.299 nan 8.210 nan 0.000 0.476 13 P HA 0.264 nan 4.420 nan 0.000 0.286 13 P C -0.135 177.080 177.300 -0.142 0.000 1.269 13 P CA -0.308 62.711 63.100 -0.135 0.000 0.787 13 P CB 1.478 33.143 31.700 -0.059 0.000 0.920 14 L N 3.804 124.973 121.223 -0.089 0.000 3.062 14 L HA 0.289 4.629 4.340 0.000 0.000 0.255 14 L C 1.951 178.790 176.870 -0.051 0.000 1.274 14 L CA -0.232 54.563 54.840 -0.073 0.000 1.047 14 L CB -0.338 41.678 42.059 -0.072 0.000 1.402 14 L HN 0.324 nan 8.230 nan 0.000 0.550 15 R N -2.380 118.097 120.500 -0.037 0.000 2.323 15 R HA 0.013 4.353 4.340 0.000 0.000 0.198 15 R C 0.156 176.444 176.300 -0.020 0.000 0.988 15 R CA 0.516 56.601 56.100 -0.025 0.000 1.041 15 R CB -0.159 30.132 30.300 -0.015 0.000 0.926 15 R HN 0.110 nan 8.270 nan 0.000 0.476 16 D N 0.798 121.186 120.400 -0.020 0.000 2.349 16 D HA 0.155 4.795 4.640 0.000 0.000 0.214 16 D C 1.137 177.421 176.300 -0.027 0.000 1.063 16 D CA 0.424 54.415 54.000 -0.014 0.000 0.847 16 D CB 0.899 41.700 40.800 0.002 0.000 0.933 16 D HN 0.393 nan 8.370 nan 0.000 0.513 17 A N 0.126 122.922 122.820 -0.041 0.000 2.218 17 A HA 0.025 4.345 4.320 0.000 0.000 0.209 17 A C 1.845 179.393 177.584 -0.060 0.000 1.168 17 A CA 0.186 52.188 52.037 -0.058 0.000 0.804 17 A CB -0.075 18.880 19.000 -0.076 0.000 0.834 17 A HN 0.031 nan 8.150 nan 0.000 0.482 18 R N -0.592 119.881 120.500 -0.045 0.000 2.313 18 R HA 0.162 4.502 4.340 0.000 0.000 0.199 18 R C 1.899 178.179 176.300 -0.033 0.000 0.958 18 R CA 0.663 56.740 56.100 -0.039 0.000 1.047 18 R CB -0.060 30.223 30.300 -0.030 0.000 0.955 18 R HN 0.475 nan 8.270 nan 0.000 0.481 19 A N 0.983 123.783 122.820 -0.033 0.000 1.943 19 A HA -0.042 4.278 4.320 0.000 0.000 0.213 19 A C 0.863 178.426 177.584 -0.035 0.000 1.181 19 A CA 0.195 52.216 52.037 -0.027 0.000 0.653 19 A CB 0.124 19.111 19.000 -0.021 0.000 0.833 19 A HN 0.137 nan 8.150 nan 0.000 0.451 20 E N 1.587 121.757 120.200 -0.051 0.000 2.316 20 E HA 0.292 4.642 4.350 0.000 0.000 0.275 20 E C -2.437 174.109 176.600 -0.090 0.000 1.029 20 E CA -2.626 53.732 56.400 -0.070 0.000 0.871 20 E CB 0.401 30.050 29.700 -0.084 0.000 1.022 20 E HN 0.180 nan 8.360 nan 0.000 0.418 21 P HA -0.160 nan 4.420 nan 0.000 0.261 21 P C 0.129 177.340 177.300 -0.149 0.000 1.158 21 P CA 0.260 63.301 63.100 -0.099 0.000 0.758 21 P CB 0.562 32.198 31.700 -0.107 0.000 0.763 22 N N 2.659 121.333 118.700 -0.043 0.000 2.073 22 N HA -0.237 4.503 4.740 0.000 0.000 0.199 22 N C 1.577 177.059 175.510 -0.047 0.000 1.023 22 N CA 1.781 54.814 53.050 -0.029 0.000 0.880 22 N CB -0.860 37.643 38.487 0.026 0.000 1.052 22 N HN 0.697 nan 8.380 nan 0.000 0.449 23 H N -0.184 118.857 119.070 -0.049 0.000 2.567 23 H HA 0.138 4.694 4.556 0.000 0.000 0.276 23 H C 0.515 175.802 175.328 -0.069 0.000 1.016 23 H CA 0.704 56.722 56.048 -0.050 0.000 1.186 23 H CB -0.003 29.746 29.762 -0.022 0.000 1.351 23 H HN 0.221 nan 8.280 nan 0.000 0.605 24 K N 0.086 120.256 120.400 -0.383 0.000 2.477 24 K HA 0.218 4.538 4.320 0.000 0.000 0.208 24 K C 1.890 178.330 176.600 -0.266 0.000 1.117 24 K CA -0.350 55.748 56.287 -0.315 0.000 1.039 24 K CB 0.864 33.154 32.500 -0.351 0.000 0.937 24 K HN -0.007 nan 8.250 nan 0.000 0.570 25 R N 0.900 121.253 120.500 -0.244 0.000 2.174 25 R HA -0.217 4.123 4.340 0.000 0.000 0.253 25 R C 2.018 178.151 176.300 -0.278 0.000 1.165 25 R CA 1.869 57.839 56.100 -0.217 0.000 0.984 25 R CB -0.260 29.936 30.300 -0.174 0.000 0.873 25 R HN 0.217 nan 8.270 nan 0.000 0.456 26 A N 0.739 123.288 122.820 -0.452 0.000 1.968 26 A HA -0.136 4.184 4.320 0.000 0.000 0.217 26 A C 1.402 178.706 177.584 -0.466 0.000 1.169 26 A CA 1.590 53.220 52.037 -0.679 0.000 0.638 26 A CB -0.158 17.949 19.000 -1.488 0.000 0.812 26 A HN 0.207 nan 8.150 nan 0.000 0.446 27 D N -0.276 119.937 120.400 -0.311 0.000 2.097 27 D HA -0.111 4.529 4.640 0.000 0.000 0.197 27 D C 1.894 178.166 176.300 -0.047 0.000 0.984 27 D CA 1.534 55.498 54.000 -0.060 0.000 0.826 27 D CB -0.156 40.637 40.800 -0.011 0.000 0.973 27 D HN 0.326 nan 8.370 nan 0.000 0.460 28 K N 0.868 121.214 120.400 -0.090 0.000 2.148 28 K HA 0.089 4.409 4.320 0.000 0.000 0.204 28 K C 1.760 178.326 176.600 -0.055 0.000 1.050 28 K CA 1.032 57.282 56.287 -0.063 0.000 0.942 28 K CB -0.432 32.023 32.500 -0.074 0.000 0.724 28 K HN 0.046 nan 8.250 nan 0.000 0.446 29 A N 0.153 122.921 122.820 -0.087 0.000 1.902 29 A HA -0.162 4.158 4.320 0.000 0.000 0.217 29 A C 2.130 179.696 177.584 -0.030 0.000 1.181 29 A CA 1.903 53.896 52.037 -0.074 0.000 0.623 29 A CB -0.488 18.443 19.000 -0.115 0.000 0.818 29 A HN 0.373 nan 8.150 nan 0.000 0.443 30 M N -0.447 119.150 119.600 -0.006 0.000 2.319 30 M HA 0.097 4.577 4.480 0.000 0.000 0.265 30 M C 1.679 178.000 176.300 0.036 0.000 1.068 30 M CA 1.160 56.487 55.300 0.045 0.000 1.118 30 M CB -0.471 32.197 32.600 0.113 0.000 1.395 30 M HN 0.446 nan 8.290 nan 0.000 0.435 31 I N -1.491 119.092 120.570 0.020 0.000 2.406 31 I HA -0.235 3.935 4.170 0.000 0.000 0.249 31 I C 1.927 178.055 176.117 0.019 0.000 1.122 31 I CA 0.754 62.066 61.300 0.019 0.000 1.431 31 I CB -0.398 37.608 38.000 0.010 0.000 1.087 31 I HN 0.197 nan 8.210 nan 0.000 0.424 32 L N 0.595 121.824 121.223 0.011 0.000 2.046 32 L HA -0.209 4.131 4.340 0.000 0.000 0.208 32 L C 2.542 179.438 176.870 0.042 0.000 1.077 32 L CA 1.540 56.392 54.840 0.020 0.000 0.747 32 L CB -0.391 41.664 42.059 -0.006 0.000 0.896 32 L HN 0.205 nan 8.230 nan 0.000 0.432 33 I N -0.521 120.064 120.570 0.025 0.000 2.142 33 I HA -0.332 3.838 4.170 0.000 0.000 0.240 33 I C 2.828 178.990 176.117 0.075 0.000 1.078 33 I CA 1.340 62.665 61.300 0.042 0.000 1.343 33 I CB -0.368 37.650 38.000 0.030 0.000 1.046 33 I HN 0.211 nan 8.210 nan 0.000 0.405 34 R N 1.009 121.540 120.500 0.051 0.000 2.105 34 R HA -0.208 4.132 4.340 0.000 0.000 0.239 34 R C 2.084 178.409 176.300 0.042 0.000 1.135 34 R CA 1.726 57.852 56.100 0.042 0.000 0.967 34 R CB -0.089 30.228 30.300 0.028 0.000 0.861 34 R HN 0.437 nan 8.270 nan 0.000 0.442 35 E N -1.200 119.024 120.200 0.041 0.000 2.107 35 E HA -0.176 4.174 4.350 0.000 0.000 0.191 35 E C 1.934 178.527 176.600 -0.013 0.000 0.982 35 E CA 0.680 57.090 56.400 0.017 0.000 0.809 35 E CB -0.117 29.594 29.700 0.017 0.000 0.756 35 E HN 0.472 nan 8.360 nan 0.000 0.459 36 H N 0.495 119.511 119.070 -0.091 0.000 2.389 36 H HA -0.027 4.529 4.556 0.000 0.000 0.299 36 H C 2.136 177.331 175.328 -0.223 0.000 1.081 36 H CA 1.027 56.953 56.048 -0.203 0.000 1.345 36 H CB 0.255 29.968 29.762 -0.083 0.000 1.393 36 H HN 0.123 nan 8.280 nan 0.000 0.520 37 L N -0.205 121.094 121.223 0.126 0.000 2.109 37 L HA -0.055 4.285 4.340 0.000 0.000 0.207 37 L C 2.912 179.933 176.870 0.251 0.000 1.086 37 L CA 0.853 55.862 54.840 0.281 0.000 0.760 37 L CB -0.297 41.883 42.059 0.202 0.000 0.910 37 L HN 0.181 nan 8.230 nan 0.000 0.437 38 A N -0.295 122.577 122.820 0.088 0.000 2.014 38 A HA -0.189 4.131 4.320 0.000 0.000 0.218 38 A C 2.357 179.955 177.584 0.022 0.000 1.163 38 A CA 1.438 53.513 52.037 0.064 0.000 0.652 38 A CB -0.274 18.739 19.000 0.022 0.000 0.808 38 A HN 0.299 nan 8.150 nan 0.000 0.449 39 K N -1.621 118.723 120.400 -0.093 0.000 2.243 39 K HA -0.075 4.245 4.320 0.000 0.000 0.201 39 K C 1.622 178.186 176.600 -0.061 0.000 1.051 39 K CA 0.896 57.094 56.287 -0.148 0.000 0.970 39 K CB -0.057 32.253 32.500 -0.317 0.000 0.755 39 K HN 0.542 nan 8.250 nan 0.000 0.465 40 H N -1.332 117.697 119.070 -0.069 0.000 2.486 40 H HA 0.061 4.617 4.556 0.000 0.000 0.287 40 H C 0.718 175.857 175.328 -0.316 0.000 1.010 40 H CA 0.666 56.582 56.048 -0.221 0.000 1.324 40 H CB 0.113 29.688 29.762 -0.311 0.000 1.446 40 H HN 0.104 nan 8.280 nan 0.000 0.537 41 F N 0.895 120.912 119.950 0.112 0.000 2.660 41 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 41 F C 0.634 176.460 175.800 0.043 0.000 1.103 41 F CA -0.069 57.974 58.000 0.073 0.000 1.340 41 F CB 0.162 39.204 39.000 0.069 0.000 1.048 41 F HN -0.212 nan 8.300 nan 0.000 0.551 42 S N 0.525 116.309 115.700 0.139 0.000 3.524 42 S HA -0.112 4.358 4.470 0.000 0.000 0.377 42 S C 0.025 174.671 174.600 0.078 0.000 0.949 42 S CA 0.514 58.763 58.200 0.082 0.000 1.264 42 S CB -2.137 61.097 63.200 0.055 0.000 0.918 42 S HN 0.351 nan 8.310 nan 0.000 0.517 43 V N -3.056 116.905 119.914 0.077 0.000 3.084 43 V HA 0.847 4.967 4.120 0.000 0.000 0.311 43 V C -0.203 175.906 176.094 0.026 0.000 1.311 43 V CA -1.264 61.064 62.300 0.047 0.000 1.062 43 V CB 1.402 33.251 31.823 0.044 0.000 1.113 43 V HN 0.119 nan 8.190 nan 0.000 0.468 44 D N -0.826 119.580 120.400 0.010 0.000 2.229 44 D HA 0.423 5.063 4.640 0.000 0.000 0.249 44 D C 0.882 177.181 176.300 -0.001 0.000 1.027 44 D CA -0.259 53.742 54.000 0.002 0.000 0.923 44 D CB 1.971 42.768 40.800 -0.005 0.000 1.174 44 D HN 0.707 nan 8.370 nan 0.000 0.443 45 E N 0.295 120.494 120.200 -0.001 0.000 2.267 45 E HA -0.179 4.171 4.350 0.000 0.000 0.197 45 E C 0.404 177.001 176.600 -0.005 0.000 0.998 45 E CA 1.132 57.532 56.400 -0.000 0.000 0.830 45 E CB 0.126 29.827 29.700 0.001 0.000 0.751 45 E HN 0.491 nan 8.360 nan 0.000 0.491 46 D N 0.131 120.525 120.400 -0.010 0.000 2.249 46 D HA -0.030 4.610 4.640 0.000 0.000 0.205 46 D C 1.710 177.995 176.300 -0.026 0.000 0.962 46 D CA 0.894 54.885 54.000 -0.015 0.000 0.860 46 D CB 0.101 40.892 40.800 -0.015 0.000 0.955 46 D HN 0.157 nan 8.370 nan 0.000 0.505 47 A N 0.529 123.332 122.820 -0.030 0.000 2.016 47 A HA 0.052 4.372 4.320 0.000 0.000 0.217 47 A C 1.045 178.594 177.584 -0.059 0.000 1.162 47 A CA 0.206 52.213 52.037 -0.049 0.000 0.662 47 A CB -0.116 18.856 19.000 -0.046 0.000 0.812 47 A HN 0.092 nan 8.150 nan 0.000 0.450 48 V N 2.006 121.896 119.914 -0.040 0.000 2.415 48 V HA 0.163 4.283 4.120 0.000 0.000 0.267 48 V C 0.590 176.661 176.094 -0.039 0.000 1.042 48 V CA -0.225 62.049 62.300 -0.043 0.000 1.000 48 V CB 0.184 31.996 31.823 -0.018 0.000 1.015 48 V HN 0.473 nan 8.190 nan 0.000 0.478 49 R N 5.975 126.444 120.500 -0.052 0.000 2.255 49 R HA 0.517 4.857 4.340 0.000 0.000 0.326 49 R C -1.141 175.142 176.300 -0.027 0.000 0.986 49 R CA -0.610 55.468 56.100 -0.037 0.000 0.847 49 R CB 0.831 31.104 30.300 -0.044 0.000 1.111 49 R HN 0.685 nan 8.270 nan 0.000 0.452 50 L N 3.505 124.722 121.223 -0.011 0.000 2.289 50 L HA 0.287 4.627 4.340 0.000 0.000 0.285 50 L C 0.072 176.943 176.870 0.002 0.000 1.049 50 L CA -0.819 54.021 54.840 -0.000 0.000 0.804 50 L CB 1.500 43.568 42.059 0.016 0.000 1.195 50 L HN 0.617 nan 8.230 nan 0.000 0.428 51 D N 3.796 124.199 120.400 0.004 0.000 2.304 51 D HA 0.178 4.818 4.640 0.000 0.000 0.250 51 D C -1.694 174.612 176.300 0.009 0.000 1.107 51 D CA -1.469 52.534 54.000 0.005 0.000 0.885 51 D CB 1.592 42.396 40.800 0.007 0.000 1.192 51 D HN 0.215 nan 8.370 nan 0.000 0.436 52 P HA -0.203 nan 4.420 nan 0.000 0.223 52 P C 0.970 178.276 177.300 0.010 0.000 1.140 52 P CA 1.152 64.250 63.100 -0.003 0.000 0.783 52 P CB 0.014 31.704 31.700 -0.017 0.000 0.759 53 S N -1.106 114.604 115.700 0.016 0.000 2.368 53 S HA -0.154 4.316 4.470 0.000 0.000 0.225 53 S C 1.864 176.489 174.600 0.041 0.000 1.030 53 S CA 1.131 59.346 58.200 0.024 0.000 0.999 53 S CB -1.501 61.711 63.200 0.020 0.000 0.844 53 S HN 0.142 nan 8.310 nan 0.000 0.459 54 I N 2.309 122.905 120.570 0.044 0.000 2.394 54 I HA -0.109 4.061 4.170 0.000 0.000 0.251 54 I C 2.713 178.889 176.117 0.099 0.000 1.136 54 I CA 1.349 62.685 61.300 0.059 0.000 1.425 54 I CB -0.642 37.388 38.000 0.049 0.000 1.079 54 I HN 0.325 nan 8.210 nan 0.000 0.425 55 N N 1.267 120.027 118.700 0.100 0.000 2.216 55 N HA -0.171 4.569 4.740 0.000 0.000 0.183 55 N C 1.697 177.328 175.510 0.202 0.000 1.017 55 N CA 1.426 54.573 53.050 0.161 0.000 0.861 55 N CB 0.060 38.577 38.487 0.050 0.000 0.986 55 N HN 0.355 nan 8.380 nan 0.000 0.428 56 E N -0.769 119.495 120.200 0.106 0.000 2.230 56 E HA 0.108 4.458 4.350 0.000 0.000 0.192 56 E C 1.726 178.403 176.600 0.128 0.000 0.987 56 E CA 0.623 57.084 56.400 0.102 0.000 0.841 56 E CB 0.011 29.737 29.700 0.043 0.000 0.783 56 E HN 0.424 nan 8.360 nan 0.000 0.481 57 A N 1.234 124.118 122.820 0.107 0.000 1.929 57 A HA 0.026 4.346 4.320 0.000 0.000 0.216 57 A C 2.289 179.924 177.584 0.086 0.000 1.176 57 A CA 1.416 53.501 52.037 0.080 0.000 0.628 57 A CB -0.302 18.732 19.000 0.056 0.000 0.816 57 A HN 0.265 nan 8.150 nan 0.000 0.444 58 A N -2.264 120.629 122.820 0.121 0.000 2.021 58 A HA 0.071 4.391 4.320 0.000 0.000 0.216 58 A C 1.474 179.077 177.584 0.032 0.000 1.163 58 A CA 0.612 52.684 52.037 0.058 0.000 0.676 58 A CB -0.542 18.484 19.000 0.043 0.000 0.818 58 A HN 0.671 nan 8.150 nan 0.000 0.453 59 W N -0.470 120.829 121.300 -0.002 0.000 3.330 59 W HA 0.485 5.145 4.660 -0.000 0.000 0.348 59 W C 1.995 178.514 176.519 0.001 0.000 1.205 59 W CA -0.043 57.302 57.345 -0.001 0.000 1.841 59 W CB 0.050 29.510 29.460 -0.000 0.000 1.084 59 W HN 0.385 nan 8.180 nan 0.000 0.665 60 A N 0.953 123.878 122.820 0.175 0.000 1.851 60 A HA -0.153 4.167 4.320 0.000 0.000 0.216 60 A C 1.745 179.379 177.584 0.084 0.000 1.195 60 A CA 1.158 53.261 52.037 0.110 0.000 0.622 60 A CB -0.393 18.648 19.000 0.069 0.000 0.831 60 A HN 0.263 nan 8.150 nan 0.000 0.444 61 R N -0.483 120.048 120.500 0.052 0.000 3.782 61 R HA 0.409 4.749 4.340 0.000 0.000 0.291 61 R C 0.694 177.012 176.300 0.030 0.000 1.539 61 R CA 0.346 56.466 56.100 0.033 0.000 1.345 61 R CB -0.360 29.947 30.300 0.011 0.000 1.408 61 R HN 0.781 nan 8.270 nan 0.000 0.654 62 G N 1.035 109.878 108.800 0.071 0.000 2.527 62 G HA2 -0.328 3.632 3.960 0.000 0.000 0.227 62 G HA3 -0.328 3.632 3.960 0.000 0.000 0.227 62 G C 0.038 174.947 174.900 0.015 0.000 1.291 62 G CA -0.030 45.117 45.100 0.079 0.000 0.904 62 G HN 0.429 nan 8.290 nan 0.000 0.577 63 R N -0.245 120.217 120.500 -0.064 0.000 2.279 63 R HA 0.519 4.859 4.340 0.000 0.000 0.195 63 R C 2.569 178.706 176.300 -0.272 0.000 0.905 63 R CA 1.520 57.423 56.100 -0.328 0.000 1.044 63 R CB -0.117 30.052 30.300 -0.220 0.000 1.056 63 R HN 0.912 nan 8.270 nan 0.000 0.535 64 A N 0.261 123.005 122.820 -0.126 0.000 2.063 64 A HA 0.131 4.451 4.320 0.000 0.000 0.211 64 A C 0.741 178.276 177.584 -0.082 0.000 1.177 64 A CA 0.230 52.212 52.037 -0.092 0.000 0.759 64 A CB 0.200 19.184 19.000 -0.027 0.000 0.857 64 A HN 0.223 nan 8.150 nan 0.000 0.468 65 N N 1.038 119.696 118.700 -0.069 0.000 2.451 65 N HA 0.040 4.780 4.740 0.000 0.000 0.264 65 N C -0.151 175.322 175.510 -0.063 0.000 1.167 65 N CA 0.143 53.162 53.050 -0.052 0.000 0.898 65 N CB 0.285 38.756 38.487 -0.026 0.000 1.176 65 N HN 0.263 nan 8.380 nan 0.000 0.507 66 T N 2.957 117.450 114.554 -0.101 0.000 2.934 66 T HA 0.063 4.413 4.350 0.000 0.000 0.306 66 T C -2.004 172.655 174.700 -0.068 0.000 1.042 66 T CA -0.832 61.205 62.100 -0.106 0.000 1.145 66 T CB 0.419 69.186 68.868 -0.168 0.000 0.982 66 T HN 0.194 nan 8.240 nan 0.000 0.544 67 P HA 0.060 nan 4.420 nan 0.000 0.267 67 P C 0.676 177.953 177.300 -0.039 0.000 1.201 67 P CA -0.180 62.900 63.100 -0.034 0.000 0.775 67 P CB 0.595 32.282 31.700 -0.020 0.000 0.854 68 S N 0.990 116.671 115.700 -0.031 0.000 2.461 68 S HA 0.008 4.478 4.470 0.000 0.000 0.228 68 S C 0.669 175.248 174.600 -0.034 0.000 1.005 68 S CA 0.663 58.844 58.200 -0.032 0.000 0.942 68 S CB -0.153 63.034 63.200 -0.023 0.000 0.776 68 S HN 0.488 nan 8.310 nan 0.000 0.514 69 K N -0.439 119.942 120.400 -0.030 0.000 2.499 69 K HA 0.733 5.053 4.320 0.000 0.000 0.277 69 K C -1.755 174.830 176.600 -0.025 0.000 1.025 69 K CA -0.814 55.454 56.287 -0.032 0.000 0.900 69 K CB 2.240 34.729 32.500 -0.019 0.000 1.494 69 K HN 0.161 nan 8.250 nan 0.000 0.442 70 I N 0.939 121.497 120.570 -0.021 0.000 2.715 70 I HA 0.237 4.407 4.170 0.000 0.000 0.288 70 I C -1.573 174.550 176.117 0.010 0.000 1.371 70 I CA -0.499 60.798 61.300 -0.004 0.000 1.056 70 I CB 1.553 39.551 38.000 -0.004 0.000 1.339 70 I HN 0.492 nan 8.210 nan 0.000 0.425 71 R N 5.678 126.190 120.500 0.020 0.000 2.267 71 R HA 0.597 4.937 4.340 0.000 0.000 0.319 71 R C -1.015 175.310 176.300 0.042 0.000 1.067 71 R CA -0.334 55.785 56.100 0.033 0.000 0.936 71 R CB 1.578 31.895 30.300 0.028 0.000 1.006 71 R HN 0.341 nan 8.270 nan 0.000 0.452 72 V N 3.640 123.592 119.914 0.063 0.000 2.789 72 V HA 0.402 4.522 4.120 0.000 0.000 0.311 72 V C -0.843 175.304 176.094 0.087 0.000 1.073 72 V CA -0.940 61.401 62.300 0.069 0.000 0.921 72 V CB 2.174 34.042 31.823 0.074 0.000 1.009 72 V HN 0.694 nan 8.190 nan 0.000 0.426 73 R N 3.960 124.496 120.500 0.059 0.000 2.295 73 R HA 0.829 5.169 4.340 0.000 0.000 0.324 73 R C -0.642 175.665 176.300 0.011 0.000 0.968 73 R CA -0.024 56.109 56.100 0.055 0.000 0.837 73 R CB 1.477 31.800 30.300 0.038 0.000 1.133 73 R HN 0.877 nan 8.270 nan 0.000 0.450 74 A N 2.840 125.650 122.820 -0.017 0.000 2.423 74 A HA 0.873 5.194 4.320 0.000 0.000 0.304 74 A C -1.314 176.156 177.584 -0.189 0.000 1.104 74 A CA -0.609 51.304 52.037 -0.207 0.000 0.757 74 A CB 1.848 20.493 19.000 -0.591 0.000 1.313 74 A HN 0.812 nan 8.150 nan 0.000 0.423 75 A N 0.365 123.073 122.820 -0.187 0.000 2.346 75 A HA 0.933 5.253 4.320 0.000 0.000 0.313 75 A C -0.177 177.400 177.584 -0.011 0.000 1.140 75 A CA -0.746 51.280 52.037 -0.019 0.000 0.826 75 A CB 1.224 20.296 19.000 0.120 0.000 1.332 75 A HN 1.025 nan 8.150 nan 0.000 0.457 76 R N 0.365 120.981 120.500 0.194 0.000 2.605 76 R HA 0.567 4.907 4.340 0.000 0.000 0.291 76 R C -1.533 174.995 176.300 0.380 0.000 1.226 76 R CA -0.272 55.957 56.100 0.216 0.000 0.981 76 R CB 0.624 31.051 30.300 0.212 0.000 1.215 76 R HN 0.984 nan 8.270 nan 0.000 0.428 77 F N 0.074 120.024 119.950 0.000 0.000 3.215 77 F HA 0.617 5.144 4.527 0.000 0.000 0.326 77 F C -1.017 174.785 175.800 0.004 0.000 1.189 77 F CA -1.050 56.953 58.000 0.006 0.000 0.905 77 F CB 0.925 39.926 39.000 0.002 0.000 1.485 77 F HN 0.518 nan 8.300 nan 0.000 0.508 78 E N 0.056 120.298 120.200 0.071 0.000 8.933 78 E HA -0.175 4.175 4.350 0.000 0.000 0.476 78 E C 0.246 176.838 176.600 -0.013 0.000 1.294 78 E CA 0.759 57.133 56.400 -0.043 0.000 2.268 78 E CB -0.008 29.538 29.700 -0.255 0.000 1.014 78 E HN 0.829 nan 8.360 nan 0.000 0.263 79 E N 1.601 121.796 120.200 -0.008 0.000 2.038 79 E HA -0.250 4.100 4.350 0.000 0.000 0.195 79 E C 1.799 178.391 176.600 -0.012 0.000 1.000 79 E CA 2.013 58.412 56.400 -0.001 0.000 0.803 79 E CB -0.167 29.534 29.700 0.001 0.000 0.750 79 E HN 0.562 nan 8.360 nan 0.000 0.448 80 E N 1.221 121.403 120.200 -0.031 0.000 2.072 80 E HA -0.034 4.316 4.350 0.000 0.000 0.190 80 E C 0.192 176.774 176.600 -0.031 0.000 0.982 80 E CA 0.955 57.337 56.400 -0.030 0.000 0.803 80 E CB 0.033 29.709 29.700 -0.040 0.000 0.755 80 E HN 0.285 nan 8.360 nan 0.000 0.453 81 G N 1.650 110.417 108.800 -0.055 0.000 3.448 81 G HA2 -0.056 3.904 3.960 0.000 0.000 0.685 81 G HA3 -0.056 3.904 3.960 0.000 0.000 0.685 81 G C -0.909 173.940 174.900 -0.086 0.000 1.151 81 G CA -0.057 45.012 45.100 -0.052 0.000 1.023 81 G HN 0.345 nan 8.290 nan 0.000 0.499 82 E N 0.557 120.664 120.200 -0.155 0.000 2.433 82 E HA 0.908 5.258 4.350 0.000 0.000 0.278 82 E C -0.200 176.272 176.600 -0.213 0.000 0.976 82 E CA -0.630 55.661 56.400 -0.182 0.000 0.793 82 E CB 1.566 31.133 29.700 -0.221 0.000 1.311 82 E HN 1.869 nan 8.360 nan 0.000 0.460 83 A N 1.276 123.994 122.820 -0.169 0.000 2.414 83 A HA 0.755 5.075 4.320 0.000 0.000 0.306 83 A C -1.062 176.447 177.584 -0.125 0.000 1.054 83 A CA -0.849 51.094 52.037 -0.157 0.000 0.724 83 A CB 0.798 19.673 19.000 -0.207 0.000 1.267 83 A HN 0.579 nan 8.150 nan 0.000 0.418 84 I N 2.041 122.571 120.570 -0.066 0.000 2.433 84 I HA 0.539 4.709 4.170 0.000 0.000 0.292 84 I C -0.824 175.260 176.117 -0.054 0.000 1.001 84 I CA -0.852 60.434 61.300 -0.024 0.000 1.119 84 I CB 1.941 39.982 38.000 0.068 0.000 1.289 84 I HN 0.353 nan 8.210 nan 0.000 0.438 85 V N 5.365 125.248 119.914 -0.051 0.000 2.823 85 V HA 0.611 4.731 4.120 0.000 0.000 0.312 85 V C -0.500 175.586 176.094 -0.013 0.000 1.072 85 V CA -0.598 61.671 62.300 -0.052 0.000 0.937 85 V CB 2.020 33.806 31.823 -0.061 0.000 1.013 85 V HN 0.918 nan 8.190 nan 0.000 0.430 86 E N 2.363 122.562 120.200 -0.001 0.000 2.445 86 E HA 0.826 5.176 4.350 0.000 0.000 0.279 86 E C -0.792 175.820 176.600 0.021 0.000 1.018 86 E CA -1.051 55.356 56.400 0.012 0.000 0.816 86 E CB 2.102 31.808 29.700 0.011 0.000 1.356 86 E HN 0.856 nan 8.360 nan 0.000 0.462 87 A N 0.828 123.662 122.820 0.023 0.000 2.366 87 A HA 0.362 4.682 4.320 0.000 0.000 0.249 87 A C 0.208 177.806 177.584 0.024 0.000 1.084 87 A CA 0.084 52.136 52.037 0.026 0.000 0.794 87 A CB 0.193 19.209 19.000 0.026 0.000 1.034 87 A HN 0.718 nan 8.150 nan 0.000 0.491 88 E N 0.000 120.215 120.200 0.026 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.414 56.400 0.024 0.000 0.976 88 E CB 0.000 29.716 29.700 0.028 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440