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 1wv8_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTLKVQALWD GEAGVWVAES DDVPGLATEA ATLEELLAKL AVXVPELLEE DATA SEQUENCE NGVALELPVE LRLEATRPLV F 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 2 R HA 0.000 nan 4.340 nan 0.000 0.000 2 R C 0.000 176.300 176.300 -0.001 0.000 0.000 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 2 R CB 0.000 30.300 30.300 0.000 0.000 0.000 3 T N 2.700 117.254 114.554 -0.000 0.000 2.758 3 T HA 0.543 4.893 4.350 0.000 0.000 0.285 3 T C -0.674 174.026 174.700 0.001 0.000 0.981 3 T CA -0.395 61.705 62.100 -0.001 0.000 0.965 3 T CB 0.911 69.778 68.868 -0.001 0.000 0.927 3 T HN 0.144 nan 8.240 nan 0.000 0.448 4 L N 4.314 125.537 121.223 0.000 0.000 2.262 4 L HA 0.424 4.764 4.340 0.000 0.000 0.288 4 L C 0.453 177.324 176.870 0.002 0.000 1.035 4 L CA -0.741 54.100 54.840 0.002 0.000 0.820 4 L CB 0.767 42.827 42.059 0.002 0.000 1.204 4 L HN 0.385 nan 8.230 nan 0.000 0.424 5 K N 3.338 123.740 120.400 0.005 0.000 2.297 5 K HA 0.490 4.810 4.320 0.000 0.000 0.286 5 K C -0.846 175.760 176.600 0.010 0.000 1.053 5 K CA -0.424 55.866 56.287 0.006 0.000 0.940 5 K CB 1.786 34.292 32.500 0.009 0.000 1.019 5 K HN 0.257 nan 8.250 nan 0.000 0.475 6 V N 3.572 123.491 119.914 0.009 0.000 2.531 6 V HA 0.154 4.274 4.120 0.000 0.000 0.301 6 V C -0.675 175.433 176.094 0.023 0.000 1.034 6 V CA -1.029 61.281 62.300 0.017 0.000 0.865 6 V CB 1.732 33.562 31.823 0.012 0.000 0.995 6 V HN 0.679 nan 8.190 nan 0.000 0.424 7 Q N 2.631 122.456 119.800 0.042 0.000 2.235 7 Q HA 0.752 5.092 4.340 0.000 0.000 0.250 7 Q C -0.093 175.967 176.000 0.099 0.000 0.909 7 Q CA -0.065 55.776 55.803 0.064 0.000 0.910 7 Q CB 1.794 30.575 28.738 0.073 0.000 1.223 7 Q HN 0.956 nan 8.270 nan 0.000 0.432 8 A N 3.357 126.258 122.820 0.134 0.000 2.273 8 A HA 0.641 4.961 4.320 0.000 0.000 0.315 8 A C -1.080 176.786 177.584 0.470 0.000 1.256 8 A CA -0.638 51.551 52.037 0.254 0.000 0.851 8 A CB 0.227 19.273 19.000 0.077 0.000 1.172 8 A HN 0.702 nan 8.150 nan 0.000 0.508 9 L N 2.899 124.381 121.223 0.431 0.000 2.296 9 L HA 0.371 4.711 4.340 0.000 0.000 0.286 9 L C -0.039 176.985 176.870 0.257 0.000 1.023 9 L CA -0.506 54.531 54.840 0.328 0.000 0.812 9 L CB 1.433 43.583 42.059 0.152 0.000 1.223 9 L HN 0.838 nan 8.230 nan 0.000 0.421 10 W N 4.828 125.986 121.300 -0.237 0.000 2.311 10 W HA 0.114 4.774 4.660 0.000 0.000 0.310 10 W C -0.634 175.652 176.519 -0.387 0.000 1.274 10 W CA -0.078 56.812 57.345 -0.759 0.000 1.215 10 W CB 1.235 30.014 29.460 -1.135 0.000 1.227 10 W HN 0.523 nan 8.180 nan 0.000 0.523 11 D N 4.747 124.467 120.400 -1.134 0.000 2.485 11 D HA 0.209 4.849 4.640 0.000 0.000 0.256 11 D C 1.345 176.790 176.300 -1.425 0.000 1.141 11 D CA -0.188 53.242 54.000 -0.950 0.000 0.942 11 D CB 0.746 41.224 40.800 -0.536 0.000 1.003 11 D HN 0.644 nan 8.370 nan 0.000 0.507 12 G N 2.396 110.339 108.800 -1.427 0.000 2.469 12 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 12 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 12 G C 1.264 175.883 174.900 -0.469 0.000 1.136 12 G CA 0.688 45.261 45.100 -0.878 0.000 0.759 12 G HN 0.490 nan 8.290 nan 0.000 0.562 13 E N 0.444 120.421 120.200 -0.371 0.000 2.031 13 E HA -0.043 4.307 4.350 0.000 0.000 0.193 13 E C 2.773 179.234 176.600 -0.233 0.000 0.994 13 E CA 0.964 57.226 56.400 -0.230 0.000 0.800 13 E CB -0.202 29.391 29.700 -0.178 0.000 0.752 13 E HN 0.418 nan 8.360 nan 0.000 0.447 14 A N 0.427 123.069 122.820 -0.296 0.000 2.238 14 A HA 0.216 4.536 4.320 0.000 0.000 0.208 14 A C 1.549 178.978 177.584 -0.259 0.000 1.177 14 A CA 0.707 52.603 52.037 -0.234 0.000 0.804 14 A CB -0.428 18.447 19.000 -0.208 0.000 0.823 14 A HN 0.331 nan 8.150 nan 0.000 0.482 15 G N -0.618 107.936 108.800 -0.410 0.000 2.338 15 G HA2 -0.004 3.956 3.960 0.000 0.000 0.296 15 G HA3 -0.004 3.956 3.960 0.000 0.000 0.296 15 G C 0.117 174.884 174.900 -0.221 0.000 1.040 15 G CA 0.894 45.807 45.100 -0.311 0.000 1.004 15 G HN 1.918 nan 8.290 nan 0.000 0.509 16 V N -5.298 114.316 119.914 -0.501 0.000 3.178 16 V HA 0.852 4.972 4.120 0.000 0.000 0.302 16 V C -0.455 175.572 176.094 -0.113 0.000 1.262 16 V CA -2.412 59.832 62.300 -0.092 0.000 1.030 16 V CB 1.131 32.940 31.823 -0.024 0.000 1.074 16 V HN 0.404 nan 8.190 nan 0.000 0.438 17 W N 1.067 122.503 121.300 0.227 0.000 2.417 17 W HA 0.765 5.425 4.660 0.000 0.000 0.317 17 W C -0.334 176.243 176.519 0.096 0.000 1.121 17 W CA -0.473 57.017 57.345 0.241 0.000 1.208 17 W CB 1.880 31.485 29.460 0.241 0.000 1.253 17 W HN 0.559 nan 8.180 nan 0.000 0.533 18 V N 3.690 123.782 119.914 0.297 0.000 2.448 18 V HA 0.632 4.752 4.120 0.000 0.000 0.295 18 V C 0.188 176.380 176.094 0.164 0.000 1.025 18 V CA -1.262 61.136 62.300 0.163 0.000 0.859 18 V CB 1.047 32.909 31.823 0.065 0.000 0.988 18 V HN 0.633 nan 8.190 nan 0.000 0.431 19 A N 3.848 126.739 122.820 0.119 0.000 2.354 19 A HA 0.736 5.056 4.320 0.000 0.000 0.269 19 A C -0.181 177.444 177.584 0.067 0.000 1.109 19 A CA -0.075 52.016 52.037 0.091 0.000 0.800 19 A CB 0.681 19.720 19.000 0.066 0.000 1.045 19 A HN 0.856 nan 8.150 nan 0.000 0.489 20 E N 0.743 120.980 120.200 0.062 0.000 2.290 20 E HA 0.576 4.926 4.350 0.000 0.000 0.274 20 E C -1.280 175.342 176.600 0.038 0.000 0.889 20 E CA -0.156 56.272 56.400 0.047 0.000 0.760 20 E CB 1.811 31.541 29.700 0.051 0.000 1.206 20 E HN 0.582 nan 8.360 nan 0.000 0.419 21 S N 3.188 118.906 115.700 0.028 0.000 2.572 21 S HA 0.289 4.759 4.470 0.000 0.000 0.274 21 S C -0.552 174.059 174.600 0.018 0.000 1.150 21 S CA -0.573 57.641 58.200 0.023 0.000 0.944 21 S CB 1.356 64.567 63.200 0.019 0.000 1.071 21 S HN 0.605 nan 8.310 nan 0.000 0.479 22 D N 2.011 122.421 120.400 0.017 0.000 2.348 22 D HA 0.143 4.783 4.640 0.000 0.000 0.211 22 D C 0.696 177.002 176.300 0.011 0.000 0.998 22 D CA 0.674 54.682 54.000 0.014 0.000 0.873 22 D CB 0.377 41.186 40.800 0.014 0.000 0.925 22 D HN 0.524 nan 8.370 nan 0.000 0.524 23 D N -0.663 119.744 120.400 0.011 0.000 2.366 23 D HA 0.062 4.702 4.640 0.000 0.000 0.205 23 D C -0.137 176.168 176.300 0.008 0.000 1.022 23 D CA 0.292 54.297 54.000 0.009 0.000 0.868 23 D CB 1.159 41.964 40.800 0.008 0.000 0.953 23 D HN 0.031 nan 8.370 nan 0.000 0.514 24 V N 2.940 122.860 119.914 0.010 0.000 2.378 24 V HA 0.289 4.409 4.120 0.000 0.000 0.288 24 V C -2.310 173.790 176.094 0.010 0.000 1.016 24 V CA -1.738 60.568 62.300 0.009 0.000 0.840 24 V CB 1.891 33.720 31.823 0.010 0.000 0.994 24 V HN -0.158 nan 8.190 nan 0.000 0.431 25 P HA 0.243 nan 4.420 nan 0.000 0.271 25 P C 0.910 178.215 177.300 0.009 0.000 1.218 25 P CA 0.576 63.681 63.100 0.008 0.000 0.780 25 P CB 0.707 32.411 31.700 0.007 0.000 0.901 26 G N 1.784 110.590 108.800 0.009 0.000 2.379 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.297 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.297 26 G C -0.157 174.750 174.900 0.011 0.000 1.004 26 G CA -0.195 44.911 45.100 0.009 0.000 0.921 26 G HN 0.546 nan 8.290 nan 0.000 0.511 27 L N 0.408 121.638 121.223 0.013 0.000 2.278 27 L HA 0.712 5.053 4.340 0.000 0.000 0.287 27 L C 0.340 177.221 176.870 0.019 0.000 1.072 27 L CA -0.099 54.750 54.840 0.016 0.000 0.819 27 L CB 0.872 42.943 42.059 0.018 0.000 1.176 27 L HN 0.834 nan 8.230 nan 0.000 0.435 28 A N 3.745 126.577 122.820 0.019 0.000 2.569 28 A HA 0.671 4.991 4.320 0.000 0.000 0.282 28 A C -0.397 177.201 177.584 0.023 0.000 1.165 28 A CA -0.166 51.883 52.037 0.019 0.000 0.747 28 A CB 0.957 19.965 19.000 0.013 0.000 1.215 28 A HN 0.704 nan 8.150 nan 0.000 0.431 29 T N 1.199 115.772 114.554 0.033 0.000 2.886 29 T HA 0.609 4.959 4.350 0.000 0.000 0.330 29 T C -1.787 172.948 174.700 0.059 0.000 1.488 29 T CA -0.178 61.945 62.100 0.039 0.000 1.054 29 T CB 1.393 70.282 68.868 0.036 0.000 1.348 29 T HN 1.077 nan 8.240 nan 0.000 0.489 30 E N 1.780 122.020 120.200 0.066 0.000 2.458 30 E HA 0.809 5.160 4.350 0.000 0.000 0.278 30 E C -1.564 175.102 176.600 0.110 0.000 1.004 30 E CA -1.180 55.281 56.400 0.102 0.000 0.823 30 E CB 1.739 31.486 29.700 0.078 0.000 1.396 30 E HN 1.068 nan 8.360 nan 0.000 0.463 31 A N -0.451 122.469 122.820 0.168 0.000 2.599 31 A HA 0.650 4.970 4.320 0.000 0.000 0.294 31 A C 0.169 177.909 177.584 0.260 0.000 1.055 31 A CA -0.112 52.024 52.037 0.166 0.000 0.683 31 A CB 0.983 20.062 19.000 0.132 0.000 1.278 31 A HN 0.862 nan 8.150 nan 0.000 0.412 32 A N 0.506 123.454 122.820 0.214 0.000 1.978 32 A HA 0.307 4.627 4.320 0.000 0.000 0.220 32 A C 1.373 179.191 177.584 0.390 0.000 1.170 32 A CA 2.567 54.766 52.037 0.270 0.000 0.636 32 A CB -0.678 18.426 19.000 0.173 0.000 0.810 32 A HN 2.228 nan 8.150 nan 0.000 0.448 33 T N -5.213 109.520 114.554 0.299 0.000 2.916 33 T HA 0.605 4.955 4.350 0.000 0.000 0.292 33 T C 0.716 175.459 174.700 0.071 0.000 1.064 33 T CA -0.559 61.685 62.100 0.241 0.000 1.011 33 T CB 1.118 70.049 68.868 0.105 0.000 1.152 33 T HN -0.014 nan 8.240 nan 0.000 0.510 34 L N 0.224 121.329 121.223 -0.196 0.000 2.141 34 L HA 0.012 4.352 4.340 0.000 0.000 0.209 34 L C 2.644 179.409 176.870 -0.176 0.000 1.094 34 L CA 1.180 55.787 54.840 -0.388 0.000 0.763 34 L CB -0.497 41.191 42.059 -0.617 0.000 0.908 34 L HN 0.701 nan 8.230 nan 0.000 0.437 35 E N 0.448 120.586 120.200 -0.104 0.000 2.031 35 E HA -0.220 4.130 4.350 0.000 0.000 0.193 35 E C 2.073 178.654 176.600 -0.032 0.000 0.994 35 E CA 1.297 57.660 56.400 -0.062 0.000 0.800 35 E CB -0.135 29.542 29.700 -0.038 0.000 0.752 35 E HN 0.428 nan 8.360 nan 0.000 0.447 36 E N 0.328 120.526 120.200 -0.003 0.000 2.110 36 E HA -0.160 4.190 4.350 0.000 0.000 0.193 36 E C 2.139 178.751 176.600 0.020 0.000 0.988 36 E CA 0.552 56.964 56.400 0.019 0.000 0.804 36 E CB -0.161 29.569 29.700 0.048 0.000 0.745 36 E HN 0.192 nan 8.360 nan 0.000 0.458 37 L N 0.887 122.121 121.223 0.017 0.000 2.046 37 L HA -0.201 4.139 4.340 0.000 0.000 0.208 37 L C 2.327 179.194 176.870 -0.006 0.000 1.077 37 L CA 1.105 55.958 54.840 0.022 0.000 0.747 37 L CB -0.156 41.913 42.059 0.016 0.000 0.896 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 L N -0.673 120.529 121.223 -0.035 0.000 2.017 38 L HA -0.212 4.128 4.340 0.000 0.000 0.208 38 L C 2.820 179.680 176.870 -0.017 0.000 1.073 38 L CA 1.285 56.103 54.840 -0.035 0.000 0.745 38 L CB -0.571 41.457 42.059 -0.052 0.000 0.894 38 L HN 0.298 nan 8.230 nan 0.000 0.432 39 A N 0.223 123.036 122.820 -0.012 0.000 1.859 39 A HA -0.287 4.034 4.320 0.000 0.000 0.217 39 A C 2.263 179.848 177.584 0.002 0.000 1.198 39 A CA 2.174 54.208 52.037 -0.004 0.000 0.629 39 A CB -0.531 18.470 19.000 0.000 0.000 0.830 39 A HN 0.355 nan 8.150 nan 0.000 0.446 40 K N -0.964 119.441 120.400 0.009 0.000 2.063 40 K HA -0.148 4.172 4.320 0.000 0.000 0.208 40 K C 1.806 178.413 176.600 0.011 0.000 1.048 40 K CA 1.412 57.707 56.287 0.014 0.000 0.928 40 K CB -0.433 32.082 32.500 0.024 0.000 0.713 40 K HN 0.301 nan 8.250 nan 0.000 0.442 41 L N 0.954 122.182 121.223 0.008 0.000 2.046 41 L HA -0.154 4.187 4.340 0.000 0.000 0.208 41 L C 2.433 179.305 176.870 0.002 0.000 1.077 41 L CA 1.729 56.573 54.840 0.006 0.000 0.747 41 L CB -1.122 40.938 42.059 0.002 0.000 0.896 41 L HN 0.168 nan 8.230 nan 0.000 0.432 42 A N -1.072 121.747 122.820 -0.001 0.000 1.986 42 A HA -0.086 4.234 4.320 0.000 0.000 0.220 42 A C 1.432 179.016 177.584 0.000 0.000 1.171 42 A CA 1.172 53.207 52.037 -0.002 0.000 0.640 42 A CB -0.718 18.279 19.000 -0.005 0.000 0.811 42 A HN 0.165 nan 8.150 nan 0.000 0.451 46 P HA -0.111 nan 4.420 nan 0.000 0.214 46 P C 1.367 178.669 177.300 0.003 0.000 1.162 46 P CA 1.956 65.058 63.100 0.003 0.000 0.879 46 P CB 0.092 31.794 31.700 0.002 0.000 0.786 47 E N -0.262 119.940 120.200 0.004 0.000 2.065 47 E HA -0.204 4.146 4.350 0.000 0.000 0.201 47 E C 2.040 178.643 176.600 0.004 0.000 1.016 47 E CA 1.168 57.570 56.400 0.004 0.000 0.818 47 E CB -0.917 28.786 29.700 0.005 0.000 0.749 47 E HN 0.233 nan 8.360 nan 0.000 0.453 48 L N 0.567 121.793 121.223 0.005 0.000 2.131 48 L HA -0.183 4.157 4.340 0.000 0.000 0.210 48 L C 2.460 179.333 176.870 0.005 0.000 1.092 48 L CA 0.723 55.566 54.840 0.006 0.000 0.759 48 L CB -0.287 41.776 42.059 0.007 0.000 0.903 48 L HN 0.167 nan 8.230 nan 0.000 0.435 49 L N -0.784 120.442 121.223 0.004 0.000 2.156 49 L HA -0.148 4.192 4.340 0.000 0.000 0.208 49 L C 2.454 179.326 176.870 0.003 0.000 1.095 49 L CA 1.046 55.888 54.840 0.004 0.000 0.770 49 L CB -0.314 41.747 42.059 0.003 0.000 0.914 49 L HN 0.291 nan 8.230 nan 0.000 0.439 50 E N 0.115 120.317 120.200 0.003 0.000 2.033 50 E HA -0.180 4.170 4.350 0.000 0.000 0.189 50 E C 1.927 178.528 176.600 0.003 0.000 0.979 50 E CA 0.854 57.256 56.400 0.003 0.000 0.802 50 E CB -0.096 29.606 29.700 0.002 0.000 0.763 50 E HN 0.471 nan 8.360 nan 0.000 0.449 51 E N 0.879 121.081 120.200 0.003 0.000 2.233 51 E HA -0.123 4.227 4.350 0.000 0.000 0.199 51 E C 0.592 177.194 176.600 0.003 0.000 1.004 51 E CA 0.627 57.029 56.400 0.003 0.000 0.819 51 E CB -0.064 29.638 29.700 0.004 0.000 0.738 51 E HN 0.197 nan 8.360 nan 0.000 0.478 52 N N -0.453 118.249 118.700 0.003 0.000 2.525 52 N HA 0.189 4.929 4.740 0.000 0.000 0.288 52 N C -0.117 175.394 175.510 0.003 0.000 1.242 52 N CA -0.323 52.729 53.050 0.003 0.000 0.905 52 N CB 1.247 39.736 38.487 0.004 0.000 1.258 52 N HN -0.024 nan 8.380 nan 0.000 0.551 53 G N 0.606 109.408 108.800 0.003 0.000 2.563 53 G HA2 0.236 4.196 3.960 0.000 0.000 0.295 53 G HA3 0.236 4.196 3.960 0.000 0.000 0.295 53 G C 1.273 176.175 174.900 0.003 0.000 0.874 53 G CA -0.324 44.778 45.100 0.003 0.000 1.642 53 G HN 0.284 nan 8.290 nan 0.000 0.483 54 V N 3.889 123.805 119.914 0.003 0.000 2.266 54 V HA -0.076 4.044 4.120 0.000 0.000 0.234 54 V C 2.266 178.362 176.094 0.003 0.000 1.008 54 V CA 2.386 64.688 62.300 0.003 0.000 0.999 54 V CB -1.208 30.617 31.823 0.002 0.000 0.650 54 V HN 1.958 nan 8.190 nan 0.000 0.477 55 A N -0.428 122.393 122.820 0.002 0.000 2.734 55 A HA -0.151 4.169 4.320 0.000 0.000 0.294 55 A C -0.372 177.214 177.584 0.002 0.000 1.455 55 A CA 0.601 52.639 52.037 0.002 0.000 0.730 55 A CB -2.020 16.981 19.000 0.002 0.000 1.077 55 A HN 0.452 nan 8.150 nan 0.000 0.448 56 L N -0.160 121.065 121.223 0.002 0.000 2.342 56 L HA 0.582 4.922 4.340 0.000 0.000 0.271 56 L C 0.577 177.448 176.870 0.001 0.000 1.008 56 L CA -0.689 54.152 54.840 0.002 0.000 0.818 56 L CB 1.830 43.890 42.059 0.002 0.000 1.296 56 L HN 0.528 nan 8.230 nan 0.000 0.427 57 E N 2.063 122.264 120.200 0.001 0.000 2.216 57 E HA 0.468 4.818 4.350 0.000 0.000 0.279 57 E C -1.217 175.383 176.600 0.000 0.000 0.997 57 E CA -0.808 55.593 56.400 0.001 0.000 0.817 57 E CB 1.876 31.576 29.700 0.001 0.000 1.096 57 E HN 0.153 nan 8.360 nan 0.000 0.393 58 L N 3.300 124.523 121.223 -0.000 0.000 2.332 58 L HA 0.451 4.791 4.340 0.000 0.000 0.269 58 L C -1.777 175.093 176.870 -0.001 0.000 1.016 58 L CA -1.947 52.893 54.840 -0.001 0.000 0.809 58 L CB -0.226 41.832 42.059 -0.000 0.000 1.280 58 L HN 0.489 nan 8.230 nan 0.000 0.447 59 P HA 0.331 nan 4.420 nan 0.000 0.278 59 P C -1.091 176.208 177.300 -0.002 0.000 1.238 59 P CA -0.347 62.752 63.100 -0.002 0.000 0.794 59 P CB 1.280 32.979 31.700 -0.002 0.000 0.955 60 V N 2.853 122.766 119.914 -0.002 0.000 2.509 60 V HA 0.237 4.357 4.120 0.000 0.000 0.284 60 V C 0.683 176.776 176.094 -0.003 0.000 1.047 60 V CA -0.330 61.969 62.300 -0.002 0.000 0.952 60 V CB 0.908 32.731 31.823 -0.001 0.000 0.988 60 V HN 0.761 nan 8.190 nan 0.000 0.469 61 E N 4.170 124.368 120.200 -0.004 0.000 2.256 61 E HA 0.682 5.032 4.350 0.000 0.000 0.267 61 E C -1.213 175.383 176.600 -0.006 0.000 0.892 61 E CA -1.042 55.355 56.400 -0.006 0.000 0.775 61 E CB 2.396 32.092 29.700 -0.007 0.000 1.207 61 E HN 0.419 nan 8.360 nan 0.000 0.420 62 L N 2.317 123.535 121.223 -0.008 0.000 2.264 62 L HA 0.373 4.713 4.340 0.000 0.000 0.289 62 L C -0.523 176.338 176.870 -0.014 0.000 1.044 62 L CA -0.311 54.523 54.840 -0.009 0.000 0.807 62 L CB 0.925 42.978 42.059 -0.010 0.000 1.192 62 L HN 0.666 nan 8.230 nan 0.000 0.425 63 R N 5.996 126.489 120.500 -0.012 0.000 2.247 63 R HA 0.373 4.714 4.340 0.000 0.000 0.329 63 R C -1.331 174.957 176.300 -0.019 0.000 1.014 63 R CA -0.559 55.531 56.100 -0.016 0.000 0.907 63 R CB 0.541 30.835 30.300 -0.011 0.000 1.146 63 R HN 0.739 nan 8.270 nan 0.000 0.499 64 L N 4.656 125.859 121.223 -0.034 0.000 2.313 64 L HA 0.254 4.594 4.340 0.000 0.000 0.282 64 L C -0.518 176.321 176.870 -0.052 0.000 1.092 64 L CA 0.126 54.939 54.840 -0.045 0.000 0.831 64 L CB 0.960 42.975 42.059 -0.073 0.000 1.159 64 L HN 0.692 nan 8.230 nan 0.000 0.442 65 E N 3.896 124.077 120.200 -0.031 0.000 2.171 65 E HA 0.632 4.982 4.350 0.000 0.000 0.271 65 E C -0.954 175.639 176.600 -0.011 0.000 0.916 65 E CA -0.657 55.731 56.400 -0.021 0.000 0.774 65 E CB 2.169 31.873 29.700 0.006 0.000 1.128 65 E HN 0.651 nan 8.360 nan 0.000 0.403 66 A N 2.557 125.364 122.820 -0.022 0.000 2.353 66 A HA 0.530 4.850 4.320 0.000 0.000 0.299 66 A C -0.540 177.088 177.584 0.074 0.000 1.089 66 A CA -0.670 51.383 52.037 0.027 0.000 0.736 66 A CB 1.334 20.243 19.000 -0.151 0.000 1.195 66 A HN 0.487 nan 8.150 nan 0.000 0.447 67 T N 1.533 116.167 114.554 0.132 0.000 2.867 67 T HA 0.667 5.018 4.350 0.000 0.000 0.282 67 T C -0.047 174.723 174.700 0.117 0.000 1.000 67 T CA -0.281 61.880 62.100 0.102 0.000 1.042 67 T CB 1.099 70.018 68.868 0.086 0.000 0.973 67 T HN 0.701 nan 8.240 nan 0.000 0.465 68 R N 2.770 123.314 120.500 0.073 0.000 2.575 68 R HA 0.520 4.860 4.340 0.000 0.000 0.293 68 R C -2.609 173.704 176.300 0.023 0.000 0.983 68 R CA -1.583 54.549 56.100 0.053 0.000 0.887 68 R CB 1.097 31.419 30.300 0.036 0.000 1.184 68 R HN 0.421 nan 8.270 nan 0.000 0.445 69 P HA 0.197 nan 4.420 nan 0.000 0.280 69 P C -0.989 176.271 177.300 -0.067 0.000 1.244 69 P CA -0.300 62.795 63.100 -0.009 0.000 0.784 69 P CB 1.011 32.711 31.700 -0.000 0.000 0.913 70 L N 2.609 123.767 121.223 -0.109 0.000 2.295 70 L HA 0.398 4.739 4.340 0.000 0.000 0.285 70 L C 0.050 176.633 176.870 -0.478 0.000 1.035 70 L CA -1.144 53.515 54.840 -0.301 0.000 0.806 70 L CB 1.842 43.693 42.059 -0.345 0.000 1.214 70 L HN 0.147 nan 8.230 nan 0.000 0.426 71 V N 3.450 123.045 119.914 -0.531 0.000 2.435 71 V HA 0.466 4.587 4.120 0.000 0.000 0.290 71 V C -0.299 175.435 176.094 -0.600 0.000 1.030 71 V CA -0.358 61.689 62.300 -0.421 0.000 0.881 71 V CB 1.348 33.057 31.823 -0.190 0.000 0.983 71 V HN 0.407 nan 8.190 nan 0.000 0.445 72 F N 0.000 119.954 119.950 0.007 0.000 0.000 72 F HA 0.000 4.527 4.527 0.000 0.000 0.000 72 F CA 0.000 58.003 58.000 0.005 0.000 0.000 72 F CB 0.000 39.003 39.000 0.005 0.000 0.000 72 F HN 0.000 nan 8.300 nan 0.000 0.000