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 1yhq_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 0.000 176.692 176.600 0.153 0.000 1.382 7 E CA 0.000 56.524 56.400 0.207 0.000 0.976 7 E CB 0.000 29.795 29.700 0.159 0.000 0.812 8 R N 1.006 121.631 120.500 0.208 0.000 2.728 8 R HA 0.561 4.901 4.340 0.000 0.000 0.274 8 R C -1.903 174.499 176.300 0.169 0.000 1.030 8 R CA -0.847 55.339 56.100 0.144 0.000 0.876 8 R CB 1.094 31.444 30.300 0.083 0.000 1.259 8 R HN 0.164 nan 8.270 nan 0.000 0.468 9 V N 2.046 122.025 119.914 0.107 0.000 2.350 9 V HA 0.462 4.582 4.120 0.000 0.000 0.276 9 V C -0.392 175.750 176.094 0.080 0.000 1.028 9 V CA -0.506 61.845 62.300 0.085 0.000 0.860 9 V CB 1.380 33.233 31.823 0.049 0.000 0.990 9 V HN 0.504 nan 8.190 nan 0.000 0.453 10 V N 3.655 123.621 119.914 0.088 0.000 2.864 10 V HA 0.531 4.651 4.120 0.000 0.000 0.314 10 V C 0.135 176.222 176.094 -0.013 0.000 1.073 10 V CA -0.549 61.789 62.300 0.064 0.000 0.956 10 V CB 2.623 34.542 31.823 0.161 0.000 1.023 10 V HN 0.837 nan 8.190 nan 0.000 0.435 11 T N 5.312 119.836 114.554 -0.049 0.000 2.770 11 T HA 0.513 4.863 4.350 0.000 0.000 0.297 11 T C -0.321 174.257 174.700 -0.204 0.000 0.997 11 T CA -0.212 61.833 62.100 -0.092 0.000 0.949 11 T CB 0.266 69.103 68.868 -0.052 0.000 0.941 11 T HN 0.301 nan 8.240 nan 0.000 0.457 12 I N 6.578 126.981 120.570 -0.279 0.000 2.325 12 I HA 0.308 4.478 4.170 0.000 0.000 0.291 12 I C -2.114 173.879 176.117 -0.206 0.000 1.019 12 I CA -3.583 57.452 61.300 -0.442 0.000 1.302 12 I CB 0.579 38.326 38.000 -0.421 0.000 1.401 12 I HN 0.296 nan 8.210 nan 0.000 0.485 13 P HA 0.296 nan 4.420 nan 0.000 0.286 13 P C -0.183 177.095 177.300 -0.036 0.000 1.269 13 P CA -0.330 62.740 63.100 -0.049 0.000 0.787 13 P CB 1.602 33.303 31.700 -0.000 0.000 0.920 14 L N 3.694 124.894 121.223 -0.038 0.000 3.017 14 L HA 0.278 4.618 4.340 0.000 0.000 0.255 14 L C 2.240 179.093 176.870 -0.028 0.000 1.247 14 L CA -0.290 54.529 54.840 -0.035 0.000 1.038 14 L CB -0.339 41.689 42.059 -0.052 0.000 1.380 14 L HN 0.336 nan 8.230 nan 0.000 0.548 15 R N -1.320 119.170 120.500 -0.017 0.000 2.148 15 R HA -0.101 4.239 4.340 0.000 0.000 0.227 15 R C 0.672 176.964 176.300 -0.013 0.000 1.103 15 R CA 1.191 57.282 56.100 -0.015 0.000 0.983 15 R CB -0.298 29.998 30.300 -0.006 0.000 0.874 15 R HN 0.149 nan 8.270 nan 0.000 0.451 16 D N 1.294 121.691 120.400 -0.005 0.000 2.371 16 D HA 0.007 4.647 4.640 0.000 0.000 0.221 16 D C 1.513 177.802 176.300 -0.018 0.000 0.986 16 D CA 1.064 55.061 54.000 -0.004 0.000 0.899 16 D CB 0.258 41.063 40.800 0.009 0.000 0.902 16 D HN 0.475 nan 8.370 nan 0.000 0.530 17 A N 0.368 123.170 122.820 -0.031 0.000 2.119 17 A HA -0.075 4.245 4.320 0.000 0.000 0.216 17 A C 2.024 179.577 177.584 -0.052 0.000 1.152 17 A CA 0.389 52.396 52.037 -0.050 0.000 0.708 17 A CB -0.183 18.775 19.000 -0.070 0.000 0.805 17 A HN 0.094 nan 8.150 nan 0.000 0.460 18 R N -0.389 120.088 120.500 -0.039 0.000 2.235 18 R HA 0.030 4.370 4.340 0.000 0.000 0.213 18 R C 2.116 178.400 176.300 -0.027 0.000 1.059 18 R CA 0.788 56.867 56.100 -0.034 0.000 0.997 18 R CB -0.270 30.016 30.300 -0.025 0.000 0.884 18 R HN 0.489 nan 8.270 nan 0.000 0.462 19 A N 1.041 123.846 122.820 -0.025 0.000 2.014 19 A HA -0.096 4.224 4.320 0.000 0.000 0.218 19 A C 0.974 178.544 177.584 -0.024 0.000 1.163 19 A CA 0.463 52.488 52.037 -0.019 0.000 0.652 19 A CB -0.016 18.976 19.000 -0.014 0.000 0.808 19 A HN 0.183 nan 8.150 nan 0.000 0.449 20 E N 0.841 121.018 120.200 -0.039 0.000 2.349 20 E HA 0.333 4.683 4.350 0.000 0.000 0.265 20 E C -2.475 174.089 176.600 -0.060 0.000 1.064 20 E CA -2.511 53.856 56.400 -0.055 0.000 0.886 20 E CB 0.522 30.175 29.700 -0.079 0.000 1.036 20 E HN 0.151 nan 8.360 nan 0.000 0.413 21 P HA -0.036 nan 4.420 nan 0.000 0.265 21 P C -0.161 177.092 177.300 -0.077 0.000 1.193 21 P CA 0.008 63.091 63.100 -0.029 0.000 0.765 21 P CB 0.608 32.326 31.700 0.030 0.000 0.823 22 N N 1.983 120.686 118.700 0.005 0.000 2.137 22 N HA -0.198 4.542 4.740 0.000 0.000 0.190 22 N C 1.589 177.086 175.510 -0.022 0.000 1.017 22 N CA 1.417 54.462 53.050 -0.010 0.000 0.859 22 N CB -0.855 37.646 38.487 0.023 0.000 1.002 22 N HN 0.673 nan 8.380 nan 0.000 0.428 23 H N -0.141 118.904 119.070 -0.042 0.000 2.563 23 H HA 0.158 4.714 4.556 0.000 0.000 0.272 23 H C 0.082 175.375 175.328 -0.058 0.000 1.005 23 H CA 0.596 56.619 56.048 -0.041 0.000 1.171 23 H CB -0.033 29.719 29.762 -0.017 0.000 1.351 23 H HN 0.179 nan 8.280 nan 0.000 0.602 24 K N 0.503 120.632 120.400 -0.451 0.000 2.564 24 K HA 0.248 4.568 4.320 0.000 0.000 0.201 24 K C 1.477 177.903 176.600 -0.289 0.000 1.086 24 K CA -0.305 55.750 56.287 -0.387 0.000 1.062 24 K CB 0.942 33.165 32.500 -0.462 0.000 0.849 24 K HN 0.036 nan 8.250 nan 0.000 0.529 25 R N 1.018 121.362 120.500 -0.260 0.000 2.083 25 R HA -0.132 4.208 4.340 0.000 0.000 0.237 25 R C 2.281 178.397 176.300 -0.306 0.000 1.137 25 R CA 1.759 57.721 56.100 -0.231 0.000 0.951 25 R CB -0.468 29.720 30.300 -0.188 0.000 0.851 25 R HN 0.209 nan 8.270 nan 0.000 0.434 26 A N 1.904 124.423 122.820 -0.503 0.000 1.903 26 A HA -0.282 4.038 4.320 0.000 0.000 0.219 26 A C 1.539 178.828 177.584 -0.492 0.000 1.191 26 A CA 2.324 53.891 52.037 -0.783 0.000 0.638 26 A CB -0.661 17.256 19.000 -1.805 0.000 0.823 26 A HN 0.281 nan 8.150 nan 0.000 0.451 27 D N -0.711 119.495 120.400 -0.324 0.000 2.097 27 D HA -0.130 4.510 4.640 0.000 0.000 0.195 27 D C 1.917 178.188 176.300 -0.048 0.000 0.989 27 D CA 1.684 55.660 54.000 -0.040 0.000 0.827 27 D CB -0.249 40.558 40.800 0.012 0.000 0.966 27 D HN 0.383 nan 8.370 nan 0.000 0.456 28 K N 0.844 121.187 120.400 -0.095 0.000 2.147 28 K HA 0.027 4.347 4.320 0.000 0.000 0.205 28 K C 1.783 178.349 176.600 -0.057 0.000 1.049 28 K CA 1.208 57.455 56.287 -0.066 0.000 0.936 28 K CB -0.540 31.912 32.500 -0.079 0.000 0.722 28 K HN 0.081 nan 8.250 nan 0.000 0.446 29 A N 0.182 122.946 122.820 -0.093 0.000 1.877 29 A HA -0.168 4.152 4.320 0.000 0.000 0.216 29 A C 2.163 179.728 177.584 -0.032 0.000 1.186 29 A CA 1.959 53.950 52.037 -0.076 0.000 0.620 29 A CB -0.561 18.365 19.000 -0.124 0.000 0.822 29 A HN 0.372 nan 8.150 nan 0.000 0.443 30 M N -0.231 119.363 119.600 -0.010 0.000 2.267 30 M HA -0.032 4.448 4.480 0.000 0.000 0.263 30 M C 1.728 178.047 176.300 0.032 0.000 1.063 30 M CA 1.283 56.609 55.300 0.043 0.000 1.090 30 M CB -0.572 32.099 32.600 0.120 0.000 1.392 30 M HN 0.461 nan 8.290 nan 0.000 0.422 31 I N -1.462 119.120 120.570 0.020 0.000 2.333 31 I HA -0.267 3.903 4.170 0.000 0.000 0.246 31 I C 1.988 178.120 176.117 0.026 0.000 1.106 31 I CA 0.797 62.110 61.300 0.021 0.000 1.411 31 I CB -0.378 37.630 38.000 0.013 0.000 1.082 31 I HN 0.227 nan 8.210 nan 0.000 0.420 32 L N 0.619 121.854 121.223 0.021 0.000 2.042 32 L HA -0.248 4.092 4.340 0.000 0.000 0.210 32 L C 2.554 179.465 176.870 0.069 0.000 1.076 32 L CA 1.604 56.469 54.840 0.041 0.000 0.749 32 L CB -0.488 41.585 42.059 0.022 0.000 0.893 32 L HN 0.231 nan 8.230 nan 0.000 0.432 33 I N -0.490 120.101 120.570 0.035 0.000 2.163 33 I HA -0.338 3.832 4.170 0.000 0.000 0.243 33 I C 2.857 179.009 176.117 0.059 0.000 1.085 33 I CA 1.366 62.683 61.300 0.029 0.000 1.347 33 I CB -0.385 37.612 38.000 -0.003 0.000 1.044 33 I HN 0.280 nan 8.210 nan 0.000 0.408 34 R N 1.234 121.757 120.500 0.039 0.000 2.092 34 R HA -0.170 4.170 4.340 0.000 0.000 0.231 34 R C 2.029 178.357 176.300 0.047 0.000 1.119 34 R CA 1.516 57.632 56.100 0.026 0.000 0.970 34 R CB -0.050 30.258 30.300 0.014 0.000 0.864 34 R HN 0.435 nan 8.270 nan 0.000 0.440 35 E N -0.842 119.398 120.200 0.065 0.000 2.152 35 E HA -0.201 4.149 4.350 0.000 0.000 0.192 35 E C 1.894 178.555 176.600 0.102 0.000 0.983 35 E CA 0.705 57.142 56.400 0.062 0.000 0.818 35 E CB -0.220 29.511 29.700 0.051 0.000 0.758 35 E HN 0.462 nan 8.360 nan 0.000 0.467 36 H N 1.375 120.489 119.070 0.075 0.000 2.326 36 H HA -0.035 4.521 4.556 0.000 0.000 0.301 36 H C 2.133 177.599 175.328 0.230 0.000 1.081 36 H CA 1.183 57.336 56.048 0.176 0.000 1.334 36 H CB 0.012 29.860 29.762 0.142 0.000 1.385 36 H HN 0.123 nan 8.280 nan 0.000 0.504 37 L N 0.212 121.601 121.223 0.276 0.000 2.093 37 L HA -0.121 4.219 4.340 0.000 0.000 0.208 37 L C 3.085 180.025 176.870 0.118 0.000 1.085 37 L CA 0.948 55.866 54.840 0.131 0.000 0.755 37 L CB -0.514 41.473 42.059 -0.120 0.000 0.904 37 L HN 0.251 nan 8.230 nan 0.000 0.435 38 A N 0.185 123.044 122.820 0.065 0.000 1.902 38 A HA -0.237 4.083 4.320 0.000 0.000 0.217 38 A C 2.426 180.037 177.584 0.044 0.000 1.181 38 A CA 1.952 54.015 52.037 0.043 0.000 0.623 38 A CB -0.384 18.623 19.000 0.012 0.000 0.818 38 A HN 0.362 nan 8.150 nan 0.000 0.443 39 K N -1.176 119.216 120.400 -0.013 0.000 1.991 39 K HA -0.165 4.155 4.320 0.000 0.000 0.207 39 K C 1.753 178.253 176.600 -0.167 0.000 1.045 39 K CA 1.338 57.538 56.287 -0.145 0.000 0.937 39 K CB -0.407 31.907 32.500 -0.309 0.000 0.720 39 K HN 0.591 nan 8.250 nan 0.000 0.438 40 H N -1.245 117.839 119.070 0.024 0.000 2.561 40 H HA -0.052 4.504 4.556 0.000 0.000 0.278 40 H C 0.598 175.980 175.328 0.090 0.000 1.014 40 H CA 0.865 56.941 56.048 0.048 0.000 1.211 40 H CB 0.207 29.995 29.762 0.045 0.000 1.365 40 H HN 0.217 nan 8.280 nan 0.000 0.594 41 F N -0.133 119.844 119.950 0.045 0.000 2.688 41 F HA 0.166 4.693 4.527 0.000 0.000 0.310 41 F C 0.728 176.525 175.800 -0.005 0.000 1.098 41 F CA -0.343 57.675 58.000 0.030 0.000 1.228 41 F CB 0.521 39.540 39.000 0.032 0.000 1.042 41 F HN -0.271 nan 8.300 nan 0.000 0.557 42 S N 0.946 116.711 115.700 0.109 0.000 3.436 42 S HA -0.084 4.386 4.470 0.000 0.000 0.393 42 S C -0.335 174.296 174.600 0.051 0.000 0.914 42 S CA 0.345 58.569 58.200 0.040 0.000 1.317 42 S CB -1.636 61.569 63.200 0.009 0.000 0.920 42 S HN 0.098 nan 8.310 nan 0.000 0.564 43 V N 0.139 120.084 119.914 0.051 0.000 3.188 43 V HA 0.452 4.572 4.120 0.000 0.000 0.305 43 V C -0.321 175.776 176.094 0.005 0.000 1.232 43 V CA -1.310 61.005 62.300 0.025 0.000 1.043 43 V CB 2.123 33.961 31.823 0.025 0.000 1.068 43 V HN 0.346 nan 8.190 nan 0.000 0.439 44 D N 0.785 121.180 120.400 -0.008 0.000 2.345 44 D HA 0.274 4.914 4.640 0.000 0.000 0.247 44 D C 1.160 177.450 176.300 -0.017 0.000 1.108 44 D CA -0.103 53.890 54.000 -0.012 0.000 0.894 44 D CB 1.091 41.883 40.800 -0.014 0.000 1.203 44 D HN 0.633 nan 8.370 nan 0.000 0.430 45 E N 1.155 121.348 120.200 -0.012 0.000 2.209 45 E HA -0.186 4.164 4.350 0.000 0.000 0.196 45 E C 0.633 177.223 176.600 -0.018 0.000 0.993 45 E CA 0.876 57.269 56.400 -0.012 0.000 0.819 45 E CB 0.064 29.761 29.700 -0.005 0.000 0.745 45 E HN 0.518 nan 8.360 nan 0.000 0.477 46 D N 0.883 121.272 120.400 -0.018 0.000 2.269 46 D HA -0.083 4.557 4.640 0.000 0.000 0.208 46 D C 1.603 177.885 176.300 -0.030 0.000 0.963 46 D CA 0.947 54.936 54.000 -0.019 0.000 0.864 46 D CB 0.074 40.865 40.800 -0.015 0.000 0.936 46 D HN 0.164 nan 8.370 nan 0.000 0.505 47 A N 0.821 123.617 122.820 -0.039 0.000 2.275 47 A HA 0.182 4.502 4.320 0.000 0.000 0.212 47 A C 0.938 178.472 177.584 -0.083 0.000 1.201 47 A CA -0.106 51.895 52.037 -0.059 0.000 0.843 47 A CB 0.301 19.265 19.000 -0.061 0.000 0.873 47 A HN 0.000 nan 8.150 nan 0.000 0.492 48 V N 1.352 121.223 119.914 -0.070 0.000 2.406 48 V HA 0.313 4.433 4.120 0.000 0.000 0.272 48 V C 0.356 176.405 176.094 -0.075 0.000 1.043 48 V CA -0.444 61.802 62.300 -0.090 0.000 0.915 48 V CB 0.761 32.538 31.823 -0.076 0.000 0.988 48 V HN 0.593 nan 8.190 nan 0.000 0.466 49 R N 6.032 126.480 120.500 -0.087 0.000 2.295 49 R HA 0.615 4.955 4.340 0.000 0.000 0.324 49 R C -1.351 174.917 176.300 -0.053 0.000 0.968 49 R CA -0.502 55.563 56.100 -0.059 0.000 0.837 49 R CB 0.860 31.129 30.300 -0.051 0.000 1.133 49 R HN 0.693 nan 8.270 nan 0.000 0.450 50 L N 3.988 125.191 121.223 -0.034 0.000 2.272 50 L HA 0.311 4.651 4.340 0.000 0.000 0.289 50 L C -0.158 176.704 176.870 -0.013 0.000 1.032 50 L CA -0.935 53.890 54.840 -0.025 0.000 0.810 50 L CB 1.473 43.526 42.059 -0.010 0.000 1.205 50 L HN 0.756 nan 8.230 nan 0.000 0.422 51 D N 4.934 125.327 120.400 -0.011 0.000 2.424 51 D HA 0.086 4.726 4.640 0.000 0.000 0.244 51 D C -1.553 174.746 176.300 -0.001 0.000 1.134 51 D CA -1.134 52.864 54.000 -0.004 0.000 0.881 51 D CB 1.365 42.165 40.800 0.001 0.000 1.191 51 D HN 0.250 nan 8.370 nan 0.000 0.445 52 P HA -0.262 nan 4.420 nan 0.000 0.218 52 P C 1.132 178.435 177.300 0.004 0.000 1.147 52 P CA 1.475 64.570 63.100 -0.008 0.000 0.827 52 P CB -0.026 31.662 31.700 -0.019 0.000 0.778 53 S N -0.912 114.792 115.700 0.007 0.000 2.359 53 S HA -0.206 4.264 4.470 0.000 0.000 0.224 53 S C 1.911 176.526 174.600 0.025 0.000 1.035 53 S CA 1.388 59.596 58.200 0.013 0.000 1.018 53 S CB -1.681 61.525 63.200 0.010 0.000 0.876 53 S HN 0.120 nan 8.310 nan 0.000 0.448 54 I N 2.554 123.137 120.570 0.023 0.000 2.286 54 I HA -0.180 3.990 4.170 0.000 0.000 0.248 54 I C 2.802 178.962 176.117 0.072 0.000 1.115 54 I CA 1.580 62.899 61.300 0.032 0.000 1.392 54 I CB -0.666 37.344 38.000 0.016 0.000 1.065 54 I HN 0.370 nan 8.210 nan 0.000 0.418 55 N N 1.270 120.017 118.700 0.079 0.000 2.058 55 N HA -0.222 4.518 4.740 0.000 0.000 0.191 55 N C 1.745 177.379 175.510 0.206 0.000 1.037 55 N CA 1.722 54.860 53.050 0.147 0.000 0.848 55 N CB -0.065 38.449 38.487 0.044 0.000 1.021 55 N HN 0.299 nan 8.380 nan 0.000 0.422 56 E N -0.383 119.876 120.200 0.099 0.000 2.153 56 E HA -0.120 4.230 4.350 0.000 0.000 0.194 56 E C 1.916 178.594 176.600 0.130 0.000 0.988 56 E CA 0.930 57.392 56.400 0.103 0.000 0.811 56 E CB -0.189 29.535 29.700 0.041 0.000 0.746 56 E HN 0.515 nan 8.360 nan 0.000 0.466 57 A N 1.583 124.461 122.820 0.097 0.000 1.858 57 A HA -0.135 4.185 4.320 0.000 0.000 0.216 57 A C 2.413 180.042 177.584 0.076 0.000 1.190 57 A CA 1.764 53.842 52.037 0.068 0.000 0.617 57 A CB -0.714 18.309 19.000 0.039 0.000 0.827 57 A HN 0.300 nan 8.150 nan 0.000 0.443 58 A N -2.191 120.688 122.820 0.099 0.000 2.015 58 A HA -0.080 4.240 4.320 0.000 0.000 0.219 58 A C 1.690 179.266 177.584 -0.013 0.000 1.163 58 A CA 1.203 53.256 52.037 0.027 0.000 0.646 58 A CB -0.687 18.320 19.000 0.011 0.000 0.806 58 A HN 0.732 nan 8.150 nan 0.000 0.448 59 W N -0.754 120.539 121.300 -0.012 0.000 3.278 59 W HA 0.452 5.112 4.660 -0.000 0.000 0.308 59 W C 2.178 178.693 176.519 -0.007 0.000 1.253 59 W CA -0.071 57.268 57.345 -0.009 0.000 1.759 59 W CB -0.091 29.364 29.460 -0.008 0.000 1.093 59 W HN 0.377 nan 8.180 nan 0.000 0.648 60 A N 1.212 124.133 122.820 0.168 0.000 1.915 60 A HA -0.248 4.072 4.320 0.000 0.000 0.220 60 A C 1.877 179.508 177.584 0.078 0.000 1.198 60 A CA 1.642 53.740 52.037 0.102 0.000 0.647 60 A CB -0.499 18.537 19.000 0.060 0.000 0.825 60 A HN 0.355 nan 8.150 nan 0.000 0.456 61 R N -0.846 119.683 120.500 0.047 0.000 2.480 61 R HA 0.400 4.740 4.340 0.000 0.000 0.277 61 R C 0.722 177.041 176.300 0.033 0.000 1.008 61 R CA 0.355 56.473 56.100 0.030 0.000 1.090 61 R CB -0.250 30.052 30.300 0.003 0.000 1.234 61 R HN 0.775 nan 8.270 nan 0.000 0.549 62 G N 1.013 109.860 108.800 0.080 0.000 2.631 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.504 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.504 62 G C -0.126 174.758 174.900 -0.027 0.000 1.306 62 G CA -0.348 44.811 45.100 0.098 0.000 0.897 62 G HN 0.295 nan 8.290 nan 0.000 0.520 63 R N -0.112 120.356 120.500 -0.052 0.000 2.236 63 R HA 0.288 4.628 4.340 0.000 0.000 0.208 63 R C 2.521 178.647 176.300 -0.290 0.000 1.036 63 R CA 1.956 57.843 56.100 -0.354 0.000 1.001 63 R CB -0.326 29.887 30.300 -0.146 0.000 0.896 63 R HN 0.931 nan 8.270 nan 0.000 0.464 64 A N -0.216 122.521 122.820 -0.139 0.000 2.252 64 A HA 0.162 4.482 4.320 0.000 0.000 0.213 64 A C 0.117 177.642 177.584 -0.099 0.000 1.188 64 A CA -0.101 51.873 52.037 -0.104 0.000 0.863 64 A CB 0.397 19.381 19.000 -0.027 0.000 0.893 64 A HN 0.173 nan 8.150 nan 0.000 0.495 65 N N 1.466 120.108 118.700 -0.097 0.000 3.012 65 N HA 0.161 4.901 4.740 0.000 0.000 0.270 65 N C -0.951 174.505 175.510 -0.091 0.000 1.469 65 N CA 0.112 53.118 53.050 -0.074 0.000 0.928 65 N CB 0.912 39.375 38.487 -0.040 0.000 1.219 65 N HN 0.087 nan 8.380 nan 0.000 0.492 66 T N 2.315 116.796 114.554 -0.120 0.000 2.910 66 T HA 0.280 4.630 4.350 0.000 0.000 0.293 66 T C -1.858 172.796 174.700 -0.077 0.000 1.015 66 T CA -0.779 61.248 62.100 -0.122 0.000 1.094 66 T CB 1.083 69.855 68.868 -0.160 0.000 0.968 66 T HN 0.264 nan 8.240 nan 0.000 0.521 67 P HA 0.171 nan 4.420 nan 0.000 0.274 67 P C 0.650 177.922 177.300 -0.046 0.000 1.231 67 P CA -0.403 62.670 63.100 -0.044 0.000 0.790 67 P CB 0.838 32.518 31.700 -0.033 0.000 0.951 68 S N 1.179 116.856 115.700 -0.038 0.000 2.481 68 S HA -0.016 4.454 4.470 0.000 0.000 0.231 68 S C 0.632 175.209 174.600 -0.039 0.000 0.996 68 S CA 0.651 58.830 58.200 -0.036 0.000 0.942 68 S CB -0.321 62.863 63.200 -0.027 0.000 0.768 68 S HN 0.501 nan 8.310 nan 0.000 0.520 69 K N -0.377 119.998 120.400 -0.041 0.000 2.499 69 K HA 0.729 5.049 4.320 0.000 0.000 0.277 69 K C -1.656 174.913 176.600 -0.051 0.000 1.025 69 K CA -0.840 55.417 56.287 -0.050 0.000 0.900 69 K CB 2.162 34.636 32.500 -0.043 0.000 1.494 69 K HN 0.163 nan 8.250 nan 0.000 0.442 70 I N 0.877 121.409 120.570 -0.063 0.000 2.731 70 I HA 0.230 4.400 4.170 0.000 0.000 0.286 70 I C -1.632 174.448 176.117 -0.061 0.000 1.421 70 I CA -0.485 60.783 61.300 -0.053 0.000 1.071 70 I CB 1.530 39.501 38.000 -0.049 0.000 1.375 70 I HN 0.508 nan 8.210 nan 0.000 0.425 71 R N 5.509 125.986 120.500 -0.039 0.000 2.340 71 R HA 0.655 4.995 4.340 0.000 0.000 0.300 71 R C -1.080 175.206 176.300 -0.024 0.000 1.069 71 R CA -0.453 55.629 56.100 -0.030 0.000 0.984 71 R CB 1.850 32.142 30.300 -0.015 0.000 1.003 71 R HN 0.361 nan 8.270 nan 0.000 0.459 72 V N 3.531 123.433 119.914 -0.021 0.000 2.709 72 V HA 0.352 4.472 4.120 0.000 0.000 0.308 72 V C -0.832 175.269 176.094 0.013 0.000 1.062 72 V CA -0.918 61.373 62.300 -0.015 0.000 0.901 72 V CB 2.038 33.837 31.823 -0.040 0.000 1.003 72 V HN 0.699 nan 8.190 nan 0.000 0.425 73 R N 4.690 125.199 120.500 0.016 0.000 2.215 73 R HA 0.789 5.129 4.340 0.000 0.000 0.336 73 R C -0.564 175.752 176.300 0.027 0.000 0.996 73 R CA -0.044 56.082 56.100 0.043 0.000 0.847 73 R CB 1.075 31.400 30.300 0.041 0.000 1.127 73 R HN 0.828 nan 8.270 nan 0.000 0.465 74 A N 3.122 125.971 122.820 0.047 0.000 2.374 74 A HA 0.832 5.152 4.320 0.000 0.000 0.317 74 A C -1.184 176.476 177.584 0.127 0.000 1.094 74 A CA -0.638 51.370 52.037 -0.049 0.000 0.765 74 A CB 1.822 20.559 19.000 -0.437 0.000 1.268 74 A HN 0.814 nan 8.150 nan 0.000 0.438 75 A N 1.206 124.092 122.820 0.110 0.000 2.356 75 A HA 0.868 5.188 4.320 0.000 0.000 0.323 75 A C -0.158 177.554 177.584 0.214 0.000 1.119 75 A CA -0.716 51.476 52.037 0.259 0.000 0.790 75 A CB 1.151 20.343 19.000 0.321 0.000 1.273 75 A HN 1.010 nan 8.150 nan 0.000 0.452 76 R N 0.665 121.355 120.500 0.316 0.000 2.621 76 R HA 0.765 5.105 4.340 0.000 0.000 0.292 76 R C -1.318 175.135 176.300 0.255 0.000 0.969 76 R CA -0.392 55.809 56.100 0.168 0.000 0.887 76 R CB 1.054 31.528 30.300 0.291 0.000 1.180 76 R HN 1.183 nan 8.270 nan 0.000 0.450 77 F N -0.261 119.732 119.950 0.073 0.000 3.548 77 F HA 0.469 4.996 4.527 0.000 0.000 0.326 77 F C -1.192 174.630 175.800 0.036 0.000 1.036 77 F CA -0.771 57.258 58.000 0.049 0.000 0.820 77 F CB 0.343 39.367 39.000 0.041 0.000 1.590 77 F HN 0.834 nan 8.300 nan 0.000 0.460 78 E N -0.179 120.275 120.200 0.424 0.000 8.976 78 E HA -0.147 4.203 4.350 0.000 0.000 0.525 78 E C 0.063 176.733 176.600 0.117 0.000 1.411 78 E CA 0.829 57.384 56.400 0.259 0.000 2.514 78 E CB -0.226 29.596 29.700 0.204 0.000 1.008 78 E HN 0.903 nan 8.360 nan 0.000 0.264 79 E N 1.063 121.315 120.200 0.086 0.000 2.347 79 E HA -0.112 4.238 4.350 0.000 0.000 0.196 79 E C 1.482 178.102 176.600 0.032 0.000 1.008 79 E CA 1.803 58.235 56.400 0.053 0.000 0.852 79 E CB -0.006 29.720 29.700 0.044 0.000 0.783 79 E HN 0.474 nan 8.360 nan 0.000 0.505 80 E N 0.883 121.096 120.200 0.022 0.000 2.372 80 E HA 0.123 4.473 4.350 0.000 0.000 0.201 80 E C 0.037 176.634 176.600 -0.005 0.000 0.938 80 E CA 0.619 57.023 56.400 0.006 0.000 0.944 80 E CB 0.338 30.037 29.700 -0.003 0.000 0.937 80 E HN 0.222 nan 8.360 nan 0.000 0.495 81 G N 2.461 111.252 108.800 -0.015 0.000 3.269 81 G HA2 -0.127 3.833 3.960 0.000 0.000 0.668 81 G HA3 -0.127 3.833 3.960 0.000 0.000 0.668 81 G C -0.747 174.105 174.900 -0.080 0.000 1.100 81 G CA 0.163 45.244 45.100 -0.032 0.000 0.940 81 G HN 0.314 nan 8.290 nan 0.000 0.438 82 E N 0.402 120.495 120.200 -0.178 0.000 2.429 82 E HA 0.899 5.249 4.350 0.000 0.000 0.276 82 E C -0.177 176.214 176.600 -0.348 0.000 0.953 82 E CA -0.594 55.671 56.400 -0.226 0.000 0.787 82 E CB 1.539 31.103 29.700 -0.228 0.000 1.307 82 E HN 1.774 nan 8.360 nan 0.000 0.458 83 A N 1.815 124.471 122.820 -0.273 0.000 2.371 83 A HA 0.731 5.051 4.320 0.000 0.000 0.311 83 A C -0.886 176.551 177.584 -0.245 0.000 1.068 83 A CA -0.841 51.025 52.037 -0.285 0.000 0.744 83 A CB 0.664 19.496 19.000 -0.279 0.000 1.239 83 A HN 0.601 nan 8.150 nan 0.000 0.435 84 I N 2.469 122.926 120.570 -0.188 0.000 2.377 84 I HA 0.537 4.707 4.170 0.000 0.000 0.293 84 I C -0.732 175.340 176.117 -0.075 0.000 0.987 84 I CA -0.803 60.447 61.300 -0.084 0.000 1.185 84 I CB 1.844 39.863 38.000 0.032 0.000 1.341 84 I HN 0.361 nan 8.210 nan 0.000 0.455 85 V N 5.157 125.026 119.914 -0.076 0.000 2.962 85 V HA 0.598 4.718 4.120 0.000 0.000 0.313 85 V C -0.518 175.556 176.094 -0.033 0.000 1.099 85 V CA -0.610 61.645 62.300 -0.076 0.000 0.971 85 V CB 2.148 33.895 31.823 -0.126 0.000 1.028 85 V HN 0.936 nan 8.190 nan 0.000 0.430 86 E N 1.982 122.170 120.200 -0.020 0.000 2.454 86 E HA 0.829 5.179 4.350 0.000 0.000 0.279 86 E C -0.562 176.036 176.600 -0.003 0.000 1.029 86 E CA -0.888 55.508 56.400 -0.005 0.000 0.831 86 E CB 1.947 31.651 29.700 0.006 0.000 1.405 86 E HN 0.872 nan 8.360 nan 0.000 0.463 87 A N 0.603 123.424 122.820 0.002 0.000 2.325 87 A HA 0.408 4.728 4.320 0.000 0.000 0.260 87 A C -0.169 177.418 177.584 0.006 0.000 1.133 87 A CA 0.028 52.067 52.037 0.003 0.000 0.801 87 A CB 0.122 19.126 19.000 0.007 0.000 1.092 87 A HN 0.647 nan 8.150 nan 0.000 0.504 88 E N 0.000 120.203 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.009 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440