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 2z4m_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 K N -0.330 120.070 120.400 0.001 0.000 7.036 2 K HA -0.162 4.158 4.320 0.000 0.000 0.759 2 K C 0.378 176.976 176.600 -0.003 0.000 2.417 2 K CA 0.904 57.190 56.287 -0.002 0.000 1.750 2 K CB -0.409 32.088 32.500 -0.005 0.000 1.984 2 K HN 0.631 nan 8.250 nan 0.000 0.300 3 Q N 2.046 121.845 119.800 -0.001 0.000 1.993 3 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 3 Q C 1.992 177.989 176.000 -0.005 0.000 0.984 3 Q CA 2.701 58.503 55.803 -0.002 0.000 0.837 3 Q CB -0.151 28.586 28.738 -0.001 0.000 0.902 3 Q HN 0.782 nan 8.270 nan 0.000 0.423 4 S N -0.173 115.524 115.700 -0.006 0.000 2.377 4 S HA -0.264 4.206 4.470 0.000 0.000 0.224 4 S C 1.923 176.517 174.600 -0.011 0.000 1.042 4 S CA 1.849 60.045 58.200 -0.008 0.000 1.086 4 S CB -0.619 62.576 63.200 -0.008 0.000 0.995 4 S HN 0.300 nan 8.310 nan 0.000 0.428 5 M N 1.734 121.326 119.600 -0.013 0.000 2.108 5 M HA -0.030 4.450 4.480 0.000 0.000 0.261 5 M C 2.301 178.589 176.300 -0.019 0.000 1.066 5 M CA 1.546 56.835 55.300 -0.018 0.000 1.107 5 M CB -1.251 31.336 32.600 -0.021 0.000 1.356 5 M HN 0.447 nan 8.290 nan 0.000 0.406 6 K N 0.133 120.525 120.400 -0.014 0.000 2.000 6 K HA -0.185 4.135 4.320 0.000 0.000 0.218 6 K C 1.988 178.582 176.600 -0.011 0.000 1.053 6 K CA 2.077 58.358 56.287 -0.011 0.000 0.946 6 K CB -0.170 32.328 32.500 -0.003 0.000 0.723 6 K HN 0.302 nan 8.250 nan 0.000 0.446 7 A N 0.955 123.770 122.820 -0.009 0.000 1.933 7 A HA -0.180 4.140 4.320 0.000 0.000 0.218 7 A C 2.051 179.627 177.584 -0.014 0.000 1.175 7 A CA 1.592 53.624 52.037 -0.009 0.000 0.628 7 A CB -0.553 18.442 19.000 -0.008 0.000 0.814 7 A HN 0.373 nan 8.150 nan 0.000 0.444 8 R N -0.278 120.212 120.500 -0.016 0.000 2.140 8 R HA -0.287 4.053 4.340 0.000 0.000 0.250 8 R C 2.136 178.423 176.300 -0.022 0.000 1.150 8 R CA 2.230 58.318 56.100 -0.020 0.000 0.966 8 R CB -0.245 30.042 30.300 -0.021 0.000 0.869 8 R HN 0.669 nan 8.270 nan 0.000 0.445 9 E N -0.340 119.845 120.200 -0.024 0.000 2.017 9 E HA -0.152 4.198 4.350 0.000 0.000 0.193 9 E C 1.813 178.400 176.600 -0.021 0.000 0.997 9 E CA 2.009 58.392 56.400 -0.029 0.000 0.804 9 E CB -0.195 29.484 29.700 -0.036 0.000 0.757 9 E HN 0.176 nan 8.360 nan 0.000 0.448 10 V N 1.762 121.667 119.914 -0.015 0.000 2.439 10 V HA -0.338 3.782 4.120 0.000 0.000 0.253 10 V C 2.248 178.337 176.094 -0.009 0.000 1.074 10 V CA 2.139 64.434 62.300 -0.008 0.000 1.076 10 V CB -0.792 31.029 31.823 -0.004 0.000 0.664 10 V HN 0.233 nan 8.190 nan 0.000 0.461 11 K N 0.776 121.167 120.400 -0.014 0.000 1.965 11 K HA -0.148 4.172 4.320 0.000 0.000 0.214 11 K C 2.199 178.787 176.600 -0.020 0.000 1.046 11 K CA 1.588 57.863 56.287 -0.020 0.000 0.944 11 K CB -0.670 31.815 32.500 -0.024 0.000 0.726 11 K HN 0.392 nan 8.250 nan 0.000 0.441 12 R N 0.979 121.467 120.500 -0.019 0.000 2.154 12 R HA -0.137 4.203 4.340 0.000 0.000 0.248 12 R C 2.393 178.695 176.300 0.003 0.000 1.155 12 R CA 1.277 57.370 56.100 -0.011 0.000 0.979 12 R CB -0.781 29.515 30.300 -0.006 0.000 0.869 12 R HN 0.003 nan 8.270 nan 0.000 0.452 13 V N 0.947 120.862 119.914 0.002 0.000 2.214 13 V HA -0.319 3.801 4.120 0.000 0.000 0.244 13 V C 2.478 178.584 176.094 0.020 0.000 1.045 13 V CA 2.107 64.414 62.300 0.012 0.000 0.993 13 V CB -1.077 30.750 31.823 0.007 0.000 0.633 13 V HN 0.473 nan 8.190 nan 0.000 0.449 14 A N 0.258 123.084 122.820 0.011 0.000 1.884 14 A HA -0.253 4.067 4.320 0.000 0.000 0.219 14 A C 2.201 179.796 177.584 0.017 0.000 1.197 14 A CA 2.591 54.637 52.037 0.015 0.000 0.637 14 A CB -0.882 18.121 19.000 0.004 0.000 0.827 14 A HN 0.557 nan 8.150 nan 0.000 0.450 15 L N -0.840 120.376 121.223 -0.010 0.000 1.997 15 L HA -0.290 4.050 4.340 0.000 0.000 0.216 15 L C 3.070 179.949 176.870 0.015 0.000 1.074 15 L CA 1.567 56.379 54.840 -0.046 0.000 0.763 15 L CB -1.105 40.896 42.059 -0.096 0.000 0.890 15 L HN 0.447 nan 8.230 nan 0.000 0.434 16 A N 0.552 123.406 122.820 0.058 0.000 1.873 16 A HA -0.265 4.055 4.320 0.000 0.000 0.218 16 A C 1.985 179.667 177.584 0.164 0.000 1.193 16 A CA 2.295 54.419 52.037 0.145 0.000 0.629 16 A CB -0.741 18.337 19.000 0.129 0.000 0.826 16 A HN 0.537 nan 8.150 nan 0.000 0.447 17 D N 0.093 120.558 120.400 0.109 0.000 2.077 17 D HA -0.165 4.475 4.640 0.000 0.000 0.193 17 D C 1.819 178.185 176.300 0.110 0.000 0.989 17 D CA 1.630 55.689 54.000 0.098 0.000 0.831 17 D CB -0.666 40.173 40.800 0.064 0.000 0.979 17 D HN 0.522 nan 8.370 nan 0.000 0.449 18 K N -0.350 120.113 120.400 0.104 0.000 2.107 18 K HA -0.217 4.103 4.320 0.000 0.000 0.211 18 K C 1.907 178.622 176.600 0.191 0.000 1.049 18 K CA 1.403 57.766 56.287 0.127 0.000 0.927 18 K CB -0.177 32.398 32.500 0.125 0.000 0.714 18 K HN 0.189 nan 8.250 nan 0.000 0.452 19 Y N -0.687 119.594 120.300 -0.031 0.000 2.732 19 Y HA 0.026 4.576 4.550 0.000 0.000 0.208 19 Y C 2.009 177.914 175.900 0.008 0.000 0.957 19 Y CA -0.226 57.825 58.100 -0.081 0.000 1.169 19 Y CB -0.901 37.419 38.460 -0.235 0.000 1.045 19 Y HN -0.217 nan 8.280 nan 0.000 0.467 20 F N 0.623 120.690 119.950 0.196 0.000 2.079 20 F HA -0.375 4.152 4.527 0.000 0.000 0.296 20 F C 2.506 178.330 175.800 0.039 0.000 1.084 20 F CA 1.723 59.775 58.000 0.087 0.000 1.236 20 F CB -1.526 37.524 39.000 0.084 0.000 0.984 20 F HN 0.229 nan 8.300 nan 0.000 0.488 21 A N -1.085 121.884 122.820 0.247 0.000 2.093 21 A HA -0.218 4.102 4.320 0.000 0.000 0.222 21 A C 2.024 179.660 177.584 0.087 0.000 1.162 21 A CA 1.949 54.065 52.037 0.131 0.000 0.655 21 A CB -0.388 18.672 19.000 0.100 0.000 0.805 21 A HN 0.366 nan 8.150 nan 0.000 0.461 22 K N -2.218 118.228 120.400 0.076 0.000 2.477 22 K HA 0.235 4.555 4.320 0.000 0.000 0.208 22 K C 0.937 177.538 176.600 0.002 0.000 1.117 22 K CA -0.051 56.250 56.287 0.023 0.000 1.039 22 K CB 0.814 33.309 32.500 -0.008 0.000 0.937 22 K HN 0.421 nan 8.250 nan 0.000 0.570 23 R N -0.560 119.971 120.500 0.050 0.000 2.513 23 R HA 0.262 4.602 4.340 0.000 0.000 0.245 23 R C 1.667 178.090 176.300 0.205 0.000 0.908 23 R CA 0.468 56.593 56.100 0.042 0.000 1.023 23 R CB 0.619 30.846 30.300 -0.121 0.000 1.338 23 R HN -0.010 nan 8.270 nan 0.000 0.575 24 A N 2.298 125.318 122.820 0.333 0.000 2.067 24 A HA -0.147 4.173 4.320 0.000 0.000 0.219 24 A C 1.886 179.514 177.584 0.073 0.000 1.158 24 A CA 1.155 53.343 52.037 0.251 0.000 0.661 24 A CB -0.173 18.843 19.000 0.027 0.000 0.801 24 A HN 0.304 nan 8.150 nan 0.000 0.452 25 E N 0.808 121.044 120.200 0.060 0.000 2.187 25 E HA -0.299 4.051 4.350 0.000 0.000 0.199 25 E C 1.903 178.515 176.600 0.020 0.000 1.004 25 E CA 1.400 57.814 56.400 0.022 0.000 0.813 25 E CB -1.187 28.522 29.700 0.015 0.000 0.736 25 E HN 0.712 nan 8.360 nan 0.000 0.468 26 L N 1.950 123.198 121.223 0.041 0.000 2.151 26 L HA -0.358 3.982 4.340 0.000 0.000 0.219 26 L C 2.496 179.384 176.870 0.029 0.000 1.083 26 L CA 2.925 57.788 54.840 0.038 0.000 0.782 26 L CB -0.402 41.701 42.059 0.073 0.000 0.891 26 L HN 0.165 nan 8.230 nan 0.000 0.439 27 K N 0.486 120.898 120.400 0.021 0.000 1.969 27 K HA -0.177 4.143 4.320 0.000 0.000 0.223 27 K C 2.058 178.662 176.600 0.005 0.000 1.048 27 K CA 1.543 57.835 56.287 0.008 0.000 0.983 27 K CB -1.177 31.311 32.500 -0.020 0.000 0.738 27 K HN 0.294 nan 8.250 nan 0.000 0.446 28 A N 1.251 124.068 122.820 -0.005 0.000 2.042 28 A HA -0.138 4.182 4.320 0.000 0.000 0.222 28 A C 2.055 179.635 177.584 -0.007 0.000 1.167 28 A CA 1.739 53.772 52.037 -0.006 0.000 0.649 28 A CB -0.911 18.083 19.000 -0.010 0.000 0.809 28 A HN 0.417 nan 8.150 nan 0.000 0.457 29 I N -1.168 119.398 120.570 -0.008 0.000 3.062 29 I HA -0.077 4.093 4.170 0.000 0.000 0.217 29 I C 2.115 178.218 176.117 -0.022 0.000 1.045 29 I CA 0.725 62.013 61.300 -0.020 0.000 1.415 29 I CB -0.597 37.389 38.000 -0.024 0.000 1.269 29 I HN 0.192 nan 8.210 nan 0.000 0.414 30 I N 0.476 121.034 120.570 -0.019 0.000 2.110 30 I HA -0.176 3.994 4.170 0.000 0.000 0.236 30 I C 1.729 177.877 176.117 0.053 0.000 1.068 30 I CA 1.296 62.588 61.300 -0.013 0.000 1.333 30 I CB -0.849 37.151 38.000 -0.001 0.000 1.054 30 I HN 0.085 nan 8.210 nan 0.000 0.402 31 S N 1.021 116.761 115.700 0.066 0.000 3.613 31 S HA 0.068 4.538 4.470 0.000 0.000 0.220 31 S C -0.148 174.481 174.600 0.048 0.000 1.261 31 S CA 0.294 58.539 58.200 0.075 0.000 1.143 31 S CB -1.203 62.036 63.200 0.065 0.000 1.315 31 S HN 0.414 nan 8.310 nan 0.000 0.450 32 D N -0.855 119.572 120.400 0.045 0.000 2.692 32 D HA 0.216 4.856 4.640 0.000 0.000 0.303 32 D C -0.959 175.360 176.300 0.032 0.000 1.278 32 D CA -0.623 53.394 54.000 0.029 0.000 0.852 32 D CB 1.141 41.948 40.800 0.012 0.000 1.375 32 D HN -0.080 nan 8.370 nan 0.000 0.453 33 V N 3.135 123.062 119.914 0.022 0.000 2.381 33 V HA 0.344 4.464 4.120 0.000 0.000 0.257 33 V C 0.143 176.244 176.094 0.012 0.000 1.057 33 V CA 0.475 62.788 62.300 0.023 0.000 1.013 33 V CB -0.593 31.240 31.823 0.017 0.000 1.069 33 V HN 0.579 nan 8.190 nan 0.000 0.484 34 N N 3.423 122.131 118.700 0.014 0.000 2.734 34 N HA 0.365 5.105 4.740 0.000 0.000 0.364 34 N C 0.315 175.824 175.510 -0.003 0.000 0.794 34 N CA 0.036 53.082 53.050 -0.007 0.000 1.726 34 N CB 0.319 38.788 38.487 -0.031 0.000 0.886 34 N HN 0.619 nan 8.380 nan 0.000 1.702 41 W N 5.620 126.923 121.300 0.005 0.000 2.785 41 W HA 0.286 4.946 4.660 0.000 0.000 0.333 41 W C 0.548 177.072 176.519 0.008 0.000 1.062 41 W CA -0.833 56.516 57.345 0.006 0.000 1.233 41 W CB 2.244 31.709 29.460 0.007 0.000 1.413 41 W HN 0.599 nan 8.180 nan 0.000 0.489 42 N N 2.071 120.763 118.700 -0.013 0.000 2.251 42 N HA -0.104 4.636 4.740 0.000 0.000 0.181 42 N C 1.637 177.139 175.510 -0.013 0.000 1.019 42 N CA 1.435 54.469 53.050 -0.027 0.000 0.862 42 N CB 0.170 38.600 38.487 -0.094 0.000 0.992 42 N HN 0.514 nan 8.380 nan 0.000 0.429 43 A N 1.148 123.918 122.820 -0.083 0.000 1.940 43 A HA -0.075 4.245 4.320 0.000 0.000 0.219 43 A C 2.320 179.959 177.584 0.092 0.000 1.176 43 A CA 1.219 53.246 52.037 -0.016 0.000 0.631 43 A CB -0.957 18.006 19.000 -0.062 0.000 0.814 43 A HN 0.220 nan 8.150 nan 0.000 0.446 44 V N 0.057 120.089 119.914 0.197 0.000 2.759 44 V HA -0.139 3.981 4.120 0.000 0.000 0.256 44 V C 2.199 178.373 176.094 0.133 0.000 1.080 44 V CA 1.779 64.198 62.300 0.199 0.000 1.101 44 V CB -0.349 31.628 31.823 0.256 0.000 0.698 44 V HN 0.662 nan 8.190 nan 0.000 0.477 45 L N -0.896 120.394 121.223 0.112 0.000 2.478 45 L HA -0.014 4.326 4.340 0.000 0.000 0.223 45 L C 2.120 179.033 176.870 0.073 0.000 1.140 45 L CA 1.426 56.317 54.840 0.084 0.000 0.842 45 L CB -0.391 41.707 42.059 0.065 0.000 0.953 45 L HN 0.236 nan 8.230 nan 0.000 0.452 46 K N -0.508 119.932 120.400 0.067 0.000 2.334 46 K HA 0.025 4.345 4.320 0.000 0.000 0.195 46 K C 1.809 178.450 176.600 0.068 0.000 1.045 46 K CA 0.563 56.884 56.287 0.056 0.000 1.004 46 K CB 0.044 32.566 32.500 0.037 0.000 0.837 46 K HN 0.189 nan 8.250 nan 0.000 0.510 47 L N 2.503 123.774 121.223 0.081 0.000 2.042 47 L HA -0.241 4.099 4.340 0.000 0.000 0.210 47 L C 1.970 178.897 176.870 0.096 0.000 1.076 47 L CA 1.902 56.791 54.840 0.081 0.000 0.749 47 L CB -0.505 41.605 42.059 0.086 0.000 0.893 47 L HN 0.134 nan 8.230 nan 0.000 0.432 48 Q N -0.762 119.116 119.800 0.132 0.000 2.458 48 Q HA -0.127 4.213 4.340 0.000 0.000 0.215 48 Q C 0.559 176.654 176.000 0.158 0.000 0.989 48 Q CA 1.484 57.406 55.803 0.198 0.000 0.895 48 Q CB -2.248 26.645 28.738 0.259 0.000 0.934 48 Q HN 0.477 nan 8.270 nan 0.000 0.475 49 T N 1.031 115.647 114.554 0.103 0.000 2.978 49 T HA 0.402 4.752 4.350 0.000 0.000 0.278 49 T C 0.323 175.051 174.700 0.047 0.000 0.945 49 T CA 0.098 62.242 62.100 0.073 0.000 1.070 49 T CB 0.218 69.118 68.868 0.054 0.000 0.948 49 T HN 0.383 nan 8.240 nan 0.000 0.617 50 L N 3.848 125.087 121.223 0.025 0.000 1.457 50 L HA 0.192 4.532 4.340 0.000 0.000 0.147 50 L C -1.116 175.700 176.870 -0.089 0.000 1.318 50 L CA 0.084 54.919 54.840 -0.008 0.000 1.241 50 L CB -0.509 41.574 42.059 0.040 0.000 2.558 50 L HN 0.339 nan 8.230 nan 0.000 0.487 51 P HA 0.066 nan 4.420 nan 0.000 0.214 51 P C 0.937 178.151 177.300 -0.144 0.000 1.163 51 P CA 1.333 64.253 63.100 -0.299 0.000 0.881 51 P CB 0.379 31.748 31.700 -0.552 0.000 0.775 52 R N 0.148 120.644 120.500 -0.007 0.000 2.337 52 R HA -0.209 4.131 4.340 0.000 0.000 0.112 52 R C 1.130 177.490 176.300 0.100 0.000 0.919 52 R CA 2.531 58.681 56.100 0.083 0.000 1.731 52 R CB -2.611 27.704 30.300 0.024 0.000 0.491 52 R HN 0.103 nan 8.270 nan 0.000 0.693 53 D N 0.197 120.609 120.400 0.021 0.000 2.407 53 D HA -0.018 4.622 4.640 0.000 0.000 0.234 53 D C 0.879 177.205 176.300 0.043 0.000 1.029 53 D CA 1.260 55.273 54.000 0.022 0.000 0.937 53 D CB -0.110 40.678 40.800 -0.019 0.000 0.882 53 D HN 0.376 nan 8.370 nan 0.000 0.531 54 S N -0.655 115.089 115.700 0.074 0.000 2.575 54 S HA 0.027 4.497 4.470 0.000 0.000 0.215 54 S C 0.800 175.703 174.600 0.506 0.000 0.966 54 S CA -0.340 57.938 58.200 0.130 0.000 0.911 54 S CB 0.248 63.336 63.200 -0.186 0.000 0.780 54 S HN -0.056 nan 8.310 nan 0.000 0.514 55 S N 3.356 119.328 115.700 0.452 0.000 2.576 55 S HA 0.206 4.676 4.470 0.000 0.000 0.276 55 S C -1.323 173.347 174.600 0.116 0.000 1.339 55 S CA -0.895 57.457 58.200 0.253 0.000 1.039 55 S CB 1.158 64.427 63.200 0.115 0.000 0.902 55 S HN 0.440 nan 8.310 nan 0.000 0.516 56 P HA -0.010 nan 4.420 nan 0.000 0.218 56 P C 0.186 177.485 177.300 -0.002 0.000 1.152 56 P CA 0.680 63.789 63.100 0.015 0.000 0.826 56 P CB -0.024 31.667 31.700 -0.015 0.000 0.790 57 S N 0.283 115.973 115.700 -0.016 0.000 3.033 57 S HA 0.211 4.681 4.470 0.000 0.000 0.258 57 S C 1.230 175.824 174.600 -0.010 0.000 1.207 57 S CA -0.093 58.096 58.200 -0.018 0.000 1.248 57 S CB -0.537 62.648 63.200 -0.025 0.000 0.932 57 S HN 0.189 nan 8.310 nan 0.000 0.472 58 R N -0.059 120.438 120.500 -0.005 0.000 2.513 58 R HA 0.178 4.518 4.340 0.000 0.000 0.245 58 R C -0.059 176.225 176.300 -0.026 0.000 0.908 58 R CA 0.035 56.131 56.100 -0.007 0.000 1.023 58 R CB 0.416 30.725 30.300 0.015 0.000 1.338 58 R HN 0.354 nan 8.270 nan 0.000 0.575 59 Q N 0.886 120.665 119.800 -0.034 0.000 2.354 59 Q HA 0.087 4.427 4.340 0.000 0.000 0.244 59 Q C 0.207 176.149 176.000 -0.098 0.000 0.969 59 Q CA 0.305 56.072 55.803 -0.060 0.000 0.885 59 Q CB 0.876 29.580 28.738 -0.057 0.000 1.241 59 Q HN 0.169 nan 8.270 nan 0.000 0.461 60 R N 1.243 121.665 120.500 -0.129 0.000 2.700 60 R HA 0.272 4.612 4.340 0.000 0.000 0.399 60 R C -0.243 175.884 176.300 -0.289 0.000 1.115 60 R CA -0.079 55.913 56.100 -0.179 0.000 1.058 60 R CB -0.213 30.000 30.300 -0.145 0.000 1.389 60 R HN 0.702 nan 8.270 nan 0.000 0.582 61 N N 1.510 119.996 118.700 -0.357 0.000 2.999 61 N HA -0.393 4.347 4.740 0.000 0.000 0.171 61 N C -0.891 174.400 175.510 -0.366 0.000 0.209 61 N CA 2.686 55.383 53.050 -0.588 0.000 2.029 61 N CB -0.839 36.704 38.487 -1.573 0.000 1.212 61 N HN 0.525 nan 8.380 nan 0.000 0.415 62 R N -1.749 118.543 120.500 -0.347 0.000 1.008 62 R HA -0.161 4.179 4.340 0.000 0.000 0.429 62 R C -0.473 175.907 176.300 0.133 0.000 1.364 62 R CA 0.458 56.514 56.100 -0.074 0.000 1.225 62 R CB -1.443 28.825 30.300 -0.053 0.000 3.501 62 R HN 0.734 nan 8.270 nan 0.000 0.510 63 C N 3.255 122.672 119.300 0.194 0.000 2.590 63 C HA 0.062 4.522 4.460 0.000 0.000 0.411 63 C C 2.173 177.264 174.990 0.169 0.000 1.420 63 C CA 0.190 59.348 59.018 0.234 0.000 1.643 63 C CB 0.217 28.043 27.740 0.143 0.000 2.528 63 C HN 0.887 nan 8.230 nan 0.000 0.606 64 R N 3.159 123.774 120.500 0.192 0.000 2.097 64 R HA -0.162 4.178 4.340 0.000 0.000 0.236 64 R C 2.233 178.582 176.300 0.081 0.000 1.135 64 R CA 2.747 58.925 56.100 0.130 0.000 0.934 64 R CB -0.622 29.750 30.300 0.120 0.000 0.846 64 R HN 0.936 nan 8.270 nan 0.000 0.431 65 Q N -0.867 118.973 119.800 0.068 0.000 1.985 65 Q HA -0.149 4.191 4.340 0.000 0.000 0.207 65 Q C 1.692 177.717 176.000 0.042 0.000 0.996 65 Q CA 2.804 58.634 55.803 0.044 0.000 0.851 65 Q CB -0.269 28.489 28.738 0.032 0.000 0.921 65 Q HN 0.666 nan 8.270 nan 0.000 0.418 66 T N -4.884 109.699 114.554 0.048 0.000 3.178 66 T HA 0.462 4.812 4.350 0.000 0.000 0.184 66 T C 1.074 175.801 174.700 0.045 0.000 0.752 66 T CA 0.227 62.352 62.100 0.041 0.000 2.066 66 T CB -0.028 68.863 68.868 0.039 0.000 2.261 66 T HN 0.326 nan 8.240 nan 0.000 0.422 67 G N 0.140 108.970 108.800 0.051 0.000 4.806 67 G HA2 0.160 4.120 3.960 0.000 0.000 0.222 67 G HA3 0.160 4.120 3.960 0.000 0.000 0.222 67 G C -0.185 174.733 174.900 0.029 0.000 0.789 67 G CA -0.822 44.301 45.100 0.039 0.000 1.154 67 G HN 0.456 nan 8.290 nan 0.000 0.693 68 R N 1.659 122.195 120.500 0.061 0.000 2.446 68 R HA 0.127 4.467 4.340 0.000 0.000 0.325 68 R C -1.073 175.242 176.300 0.024 0.000 0.997 68 R CA -0.736 55.398 56.100 0.057 0.000 1.010 68 R CB 1.125 31.488 30.300 0.105 0.000 0.946 68 R HN 0.142 nan 8.270 nan 0.000 0.422 69 P HA -0.161 nan 4.420 nan 0.000 0.225 69 P C 0.150 177.318 177.300 -0.221 0.000 1.148 69 P CA 1.395 64.368 63.100 -0.211 0.000 0.779 69 P CB 0.311 31.822 31.700 -0.315 0.000 0.780 70 H N 0.457 119.556 119.070 0.049 0.000 3.372 70 H HA 0.227 4.783 4.556 0.000 0.000 0.263 70 H C 1.117 176.524 175.328 0.131 0.000 1.418 70 H CA 0.548 56.638 56.048 0.069 0.000 1.956 70 H CB -1.127 28.666 29.762 0.052 0.000 1.572 70 H HN -0.034 nan 8.280 nan 0.000 0.571 71 G N 1.281 110.251 108.800 0.283 0.000 2.477 71 G HA2 -0.018 3.942 3.960 0.000 0.000 0.290 71 G HA3 -0.018 3.942 3.960 0.000 0.000 0.290 71 G C -0.616 174.441 174.900 0.262 0.000 0.700 71 G CA 0.628 45.852 45.100 0.206 0.000 1.304 71 G HN 0.214 nan 8.290 nan 0.000 0.289 72 F N 2.122 122.123 119.950 0.084 0.000 2.603 72 F HA 0.743 5.270 4.527 0.000 0.000 0.317 72 F C -0.583 175.271 175.800 0.091 0.000 1.066 72 F CA -1.423 56.624 58.000 0.078 0.000 0.941 72 F CB 1.809 40.845 39.000 0.061 0.000 1.291 72 F HN 0.159 nan 8.300 nan 0.000 0.472 73 L N 5.860 126.612 121.223 -0.784 0.000 2.518 73 L HA 0.417 4.757 4.340 0.000 0.000 0.262 73 L C 0.761 177.235 176.870 -0.660 0.000 0.982 73 L CA -0.680 53.910 54.840 -0.416 0.000 0.873 73 L CB 1.891 43.921 42.059 -0.047 0.000 1.198 73 L HN 0.748 nan 8.230 nan 0.000 0.427 74 R N 0.958 121.289 120.500 -0.282 0.000 2.113 74 R HA -0.268 4.072 4.340 0.000 0.000 0.244 74 R C 1.781 177.967 176.300 -0.190 0.000 1.142 74 R CA 1.910 57.965 56.100 -0.074 0.000 0.953 74 R CB -0.102 30.236 30.300 0.064 0.000 0.860 74 R HN 0.405 nan 8.270 nan 0.000 0.438 75 K N 0.676 120.895 120.400 -0.302 0.000 1.988 75 K HA -0.185 4.135 4.320 0.000 0.000 0.221 75 K C 1.796 178.092 176.600 -0.506 0.000 1.053 75 K CA 2.104 58.088 56.287 -0.505 0.000 0.959 75 K CB -0.459 31.503 32.500 -0.896 0.000 0.728 75 K HN 0.114 nan 8.250 nan 0.000 0.447 76 F N -1.262 118.599 119.950 -0.149 0.000 2.293 76 F HA 0.198 4.725 4.527 0.000 0.000 0.297 76 F C 1.702 177.407 175.800 -0.159 0.000 1.089 76 F CA 0.637 58.558 58.000 -0.131 0.000 1.377 76 F CB -0.178 38.747 39.000 -0.126 0.000 1.051 76 F HN 0.382 nan 8.300 nan 0.000 0.511 77 G N 0.645 109.339 108.800 -0.177 0.000 2.136 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 77 G C -0.294 174.533 174.900 -0.122 0.000 0.989 77 G CA -0.066 44.905 45.100 -0.215 0.000 0.682 77 G HN 0.196 nan 8.290 nan 0.000 0.522 78 L N 0.514 121.625 121.223 -0.187 0.000 2.256 78 L HA 0.822 5.162 4.340 0.000 0.000 0.261 78 L C 1.187 178.029 176.870 -0.047 0.000 1.022 78 L CA -0.141 54.681 54.840 -0.030 0.000 0.828 78 L CB 1.599 43.654 42.059 -0.007 0.000 1.374 78 L HN 0.391 nan 8.230 nan 0.000 0.436 79 S N -0.350 115.385 115.700 0.058 0.000 2.608 79 S HA 0.214 4.684 4.470 0.000 0.000 0.261 79 S C 1.083 175.696 174.600 0.023 0.000 1.314 79 S CA -0.121 58.130 58.200 0.085 0.000 0.992 79 S CB 0.424 63.683 63.200 0.098 0.000 0.935 79 S HN 0.695 nan 8.310 nan 0.000 0.564 80 R N 0.027 120.552 120.500 0.042 0.000 2.152 80 R HA -0.062 4.278 4.340 0.000 0.000 0.232 80 R C 1.511 177.804 176.300 -0.011 0.000 1.117 80 R CA 1.661 57.770 56.100 0.014 0.000 0.981 80 R CB -0.812 29.510 30.300 0.036 0.000 0.870 80 R HN 0.732 nan 8.270 nan 0.000 0.451 81 I N 0.800 121.370 120.570 -0.000 0.000 2.385 81 I HA -0.097 4.073 4.170 0.000 0.000 0.244 81 I C 1.871 177.969 176.117 -0.031 0.000 1.089 81 I CA 0.602 61.896 61.300 -0.011 0.000 1.410 81 I CB -0.205 37.798 38.000 0.005 0.000 1.117 81 I HN -0.037 nan 8.210 nan 0.000 0.429 82 K N 1.025 121.411 120.400 -0.024 0.000 2.103 82 K HA -0.096 4.224 4.320 0.000 0.000 0.207 82 K C 2.130 178.678 176.600 -0.085 0.000 1.048 82 K CA 1.087 57.352 56.287 -0.036 0.000 0.930 82 K CB -0.868 31.625 32.500 -0.012 0.000 0.716 82 K HN 0.210 nan 8.250 nan 0.000 0.444 83 V N 1.686 121.524 119.914 -0.127 0.000 2.223 83 V HA -0.254 3.866 4.120 0.000 0.000 0.244 83 V C 2.723 178.676 176.094 -0.235 0.000 1.045 83 V CA 2.111 64.254 62.300 -0.262 0.000 1.000 83 V CB -0.568 31.051 31.823 -0.339 0.000 0.635 83 V HN 0.367 nan 8.190 nan 0.000 0.445 84 R N 0.257 120.659 120.500 -0.163 0.000 2.115 84 R HA -0.292 4.048 4.340 0.000 0.000 0.239 84 R C 2.364 178.608 176.300 -0.094 0.000 1.133 84 R CA 2.586 58.615 56.100 -0.118 0.000 0.935 84 R CB -0.595 29.663 30.300 -0.071 0.000 0.853 84 R HN 0.712 nan 8.270 nan 0.000 0.433 85 E N -0.124 120.032 120.200 -0.073 0.000 2.026 85 E HA -0.264 4.086 4.350 0.000 0.000 0.206 85 E C 1.844 178.409 176.600 -0.059 0.000 1.028 85 E CA 1.821 58.190 56.400 -0.053 0.000 0.845 85 E CB -0.315 29.361 29.700 -0.039 0.000 0.772 85 E HN 0.532 nan 8.360 nan 0.000 0.462 86 A N 0.856 123.634 122.820 -0.070 0.000 2.024 86 A HA -0.081 4.239 4.320 0.000 0.000 0.220 86 A C 2.314 179.850 177.584 -0.079 0.000 1.164 86 A CA 1.817 53.815 52.037 -0.065 0.000 0.643 86 A CB -0.680 18.281 19.000 -0.065 0.000 0.806 86 A HN 0.460 nan 8.150 nan 0.000 0.451 87 A N -1.356 121.393 122.820 -0.118 0.000 2.121 87 A HA -0.016 4.304 4.320 0.000 0.000 0.218 87 A C 2.053 179.594 177.584 -0.071 0.000 1.154 87 A CA 1.572 53.536 52.037 -0.123 0.000 0.679 87 A CB -0.375 18.515 19.000 -0.184 0.000 0.795 87 A HN 0.444 nan 8.150 nan 0.000 0.458 88 M N -0.563 119.003 119.600 -0.057 0.000 2.216 88 M HA 0.023 4.503 4.480 0.000 0.000 0.264 88 M C 1.726 178.011 176.300 -0.026 0.000 1.080 88 M CA 1.097 56.375 55.300 -0.036 0.000 1.153 88 M CB -0.901 31.680 32.600 -0.032 0.000 1.356 88 M HN 0.386 nan 8.290 nan 0.000 0.432 89 R N 0.622 121.106 120.500 -0.026 0.000 2.343 89 R HA 0.167 4.507 4.340 0.000 0.000 0.202 89 R C 0.817 177.107 176.300 -0.015 0.000 1.023 89 R CA 0.500 56.590 56.100 -0.018 0.000 1.084 89 R CB -0.752 29.538 30.300 -0.017 0.000 0.956 89 R HN 0.578 nan 8.270 nan 0.000 0.478 90 G N 1.837 110.625 108.800 -0.019 0.000 2.272 90 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 90 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 90 G C 0.352 175.246 174.900 -0.010 0.000 1.067 90 G CA 0.175 45.268 45.100 -0.013 0.000 0.902 90 G HN 0.504 nan 8.290 nan 0.000 0.500 91 E N -0.999 119.189 120.200 -0.019 0.000 2.474 91 E HA 0.184 4.534 4.350 0.000 0.000 0.194 91 E C 0.976 177.573 176.600 -0.005 0.000 1.041 91 E CA 0.324 56.717 56.400 -0.012 0.000 0.874 91 E CB 0.663 30.351 29.700 -0.019 0.000 0.914 91 E HN 0.693 nan 8.360 nan 0.000 0.498 92 I N 3.445 124.008 120.570 -0.012 0.000 2.418 92 I HA 0.240 4.410 4.170 0.000 0.000 0.287 92 I C -2.283 173.858 176.117 0.040 0.000 1.008 92 I CA -2.429 58.882 61.300 0.017 0.000 1.104 92 I CB 1.775 39.745 38.000 -0.049 0.000 1.264 92 I HN -0.220 nan 8.210 nan 0.000 0.438 93 P HA 0.122 nan 4.420 nan 0.000 0.271 93 P C 0.844 178.184 177.300 0.067 0.000 1.218 93 P CA 0.285 63.417 63.100 0.053 0.000 0.780 93 P CB 1.193 32.921 31.700 0.046 0.000 0.901 94 G N 1.121 109.949 108.800 0.046 0.000 2.284 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 94 G C -0.026 174.909 174.900 0.060 0.000 0.980 94 G CA 0.508 45.635 45.100 0.046 0.000 0.631 94 G HN 0.612 nan 8.290 nan 0.000 0.548 95 L N 0.992 122.259 121.223 0.073 0.000 2.276 95 L HA 0.753 5.093 4.340 0.000 0.000 0.286 95 L C 0.202 177.089 176.870 0.029 0.000 1.061 95 L CA -0.051 54.832 54.840 0.071 0.000 0.807 95 L CB 0.893 42.997 42.059 0.075 0.000 1.177 95 L HN 0.553 nan 8.230 nan 0.000 0.429 96 K N 2.794 123.214 120.400 0.034 0.000 2.578 96 K HA 0.471 4.791 4.320 0.000 0.000 0.287 96 K C -1.223 175.401 176.600 0.039 0.000 1.010 96 K CA -1.106 55.196 56.287 0.024 0.000 0.889 96 K CB 0.819 33.334 32.500 0.027 0.000 1.514 96 K HN 0.070 nan 8.250 nan 0.000 0.424 97 K N 1.333 121.752 120.400 0.032 0.000 2.366 97 K HA 0.052 4.372 4.320 0.000 0.000 0.272 97 K C 0.059 176.708 176.600 0.081 0.000 1.151 97 K CA 0.468 56.782 56.287 0.044 0.000 1.173 97 K CB -0.176 32.340 32.500 0.026 0.000 0.853 97 K HN 0.692 nan 8.250 nan 0.000 0.473 98 A N 2.822 125.718 122.820 0.126 0.000 2.386 98 A HA 0.461 4.781 4.320 0.000 0.000 0.248 98 A C 0.258 177.999 177.584 0.262 0.000 1.082 98 A CA -0.086 52.088 52.037 0.227 0.000 0.789 98 A CB 0.342 19.527 19.000 0.307 0.000 1.025 98 A HN 0.802 nan 8.150 nan 0.000 0.490 99 S N -0.361 115.582 115.700 0.405 0.000 2.586 99 S HA 0.713 5.183 4.470 0.000 0.000 0.277 99 S C -0.977 173.911 174.600 0.480 0.000 1.131 99 S CA -0.119 58.222 58.200 0.236 0.000 0.848 99 S CB 0.105 63.344 63.200 0.064 0.000 1.091 99 S HN 2.282 nan 8.310 nan 0.000 0.453 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535