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 2erh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLYVLLEH FVKITEHPDG DATA SEQUENCE QDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 2.233 122.454 120.200 0.035 0.000 2.529 2 E HA 0.168 4.519 4.350 0.001 0.000 0.259 2 E C -0.366 176.242 176.600 0.014 0.000 0.966 2 E CA 0.289 56.692 56.400 0.003 0.000 0.937 2 E CB 0.927 30.619 29.700 -0.013 0.000 0.923 2 E HN 0.738 nan 8.360 nan 0.000 0.468 3 L N 4.654 125.837 121.223 -0.065 0.000 2.342 3 L HA 0.082 4.423 4.340 0.001 0.000 0.285 3 L C 0.992 177.884 176.870 0.036 0.000 1.095 3 L CA -0.266 54.459 54.840 -0.192 0.000 0.843 3 L CB 0.006 41.721 42.059 -0.574 0.000 1.201 3 L HN 0.069 nan 8.230 nan 0.000 0.445 4 K N 2.312 122.809 120.400 0.161 0.000 2.180 4 K HA 0.141 4.462 4.320 0.001 0.000 0.251 4 K C 0.656 177.423 176.600 0.277 0.000 1.014 4 K CA -0.387 55.906 56.287 0.010 0.000 0.913 4 K CB 0.722 32.897 32.500 -0.542 0.000 1.008 4 K HN 0.425 nan 8.250 nan 0.000 0.490 5 N N -0.230 118.546 118.700 0.127 0.000 2.376 5 N HA -0.072 4.669 4.740 0.001 0.000 0.177 5 N C 0.510 176.086 175.510 0.110 0.000 1.024 5 N CA 0.503 53.632 53.050 0.133 0.000 0.893 5 N CB 0.361 38.890 38.487 0.069 0.000 0.980 5 N HN 0.418 nan 8.380 nan 0.000 0.439 6 S N -0.672 115.091 115.700 0.104 0.000 2.588 6 S HA 0.401 4.872 4.470 0.001 0.000 0.275 6 S C 0.597 175.300 174.600 0.172 0.000 1.130 6 S CA -0.754 57.497 58.200 0.086 0.000 0.855 6 S CB 1.361 64.581 63.200 0.034 0.000 1.116 6 S HN 0.060 nan 8.310 nan 0.000 0.472 7 I N 2.673 123.295 120.570 0.086 0.000 2.614 7 I HA -0.060 4.111 4.170 0.001 0.000 0.258 7 I C 1.519 177.681 176.117 0.074 0.000 1.189 7 I CA 1.127 62.463 61.300 0.059 0.000 1.462 7 I CB -0.074 37.715 38.000 -0.351 0.000 1.092 7 I HN 0.639 nan 8.210 nan 0.000 0.442 8 S N 0.426 116.144 115.700 0.030 0.000 2.515 8 S HA -0.095 4.376 4.470 0.001 0.000 0.231 8 S C 1.193 175.837 174.600 0.073 0.000 0.987 8 S CA 0.850 59.071 58.200 0.036 0.000 0.936 8 S CB -0.200 63.002 63.200 0.003 0.000 0.766 8 S HN 0.535 nan 8.310 nan 0.000 0.528 9 D N -0.313 120.125 120.400 0.063 0.000 2.339 9 D HA 0.093 4.734 4.640 0.001 0.000 0.217 9 D C -0.574 175.708 176.300 -0.030 0.000 1.050 9 D CA 0.327 54.314 54.000 -0.022 0.000 0.856 9 D CB 0.216 40.947 40.800 -0.115 0.000 0.922 9 D HN 0.348 nan 8.370 nan 0.000 0.518 10 Y N 1.306 121.722 120.300 0.193 0.000 2.328 10 Y HA 0.183 4.734 4.550 0.002 0.000 0.337 10 Y C 1.153 177.244 175.900 0.318 0.000 1.008 10 Y CA -0.920 57.354 58.100 0.290 0.000 1.129 10 Y CB 1.215 39.953 38.460 0.464 0.000 1.185 10 Y HN -0.253 nan 8.280 nan 0.000 0.476 11 T N -1.279 113.506 114.554 0.385 0.000 2.874 11 T HA 0.207 4.558 4.350 0.001 0.000 0.281 11 T C 0.976 175.758 174.700 0.136 0.000 0.994 11 T CA -0.648 61.590 62.100 0.229 0.000 1.015 11 T CB 1.093 70.043 68.868 0.135 0.000 1.028 11 T HN 0.746 nan 8.240 nan 0.000 0.523 12 E N 0.696 120.828 120.200 -0.113 0.000 2.085 12 E HA -0.144 4.207 4.350 0.001 0.000 0.194 12 E C 2.462 178.980 176.600 -0.137 0.000 0.994 12 E CA 1.209 57.352 56.400 -0.430 0.000 0.801 12 E CB -0.429 29.021 29.700 -0.416 0.000 0.743 12 E HN 0.816 nan 8.360 nan 0.000 0.453 13 A N 1.449 124.250 122.820 -0.032 0.000 1.940 13 A HA -0.255 4.066 4.320 0.001 0.000 0.219 13 A C 1.900 179.528 177.584 0.072 0.000 1.176 13 A CA 1.563 53.609 52.037 0.015 0.000 0.631 13 A CB -0.425 18.588 19.000 0.023 0.000 0.814 13 A HN 0.196 nan 8.150 nan 0.000 0.446 14 E N -1.655 118.635 120.200 0.150 0.000 2.106 14 E HA -0.153 4.198 4.350 0.001 0.000 0.192 14 E C 1.715 178.462 176.600 0.244 0.000 0.984 14 E CA 1.101 57.648 56.400 0.245 0.000 0.806 14 E CB -0.235 29.703 29.700 0.397 0.000 0.750 14 E HN 0.691 nan 8.360 nan 0.000 0.458 15 F N 0.944 120.919 119.950 0.043 0.000 2.234 15 F HA -0.167 4.361 4.527 0.001 0.000 0.299 15 F C 2.075 177.844 175.800 -0.052 0.000 1.087 15 F CA 0.787 58.724 58.000 -0.105 0.000 1.340 15 F CB 0.021 38.953 39.000 -0.114 0.000 1.031 15 F HN -0.199 nan 8.300 nan 0.000 0.500 16 V N 0.130 120.079 119.914 0.058 0.000 2.343 16 V HA -0.331 3.790 4.120 0.001 0.000 0.247 16 V C 2.245 178.310 176.094 -0.048 0.000 1.051 16 V CA 2.169 64.469 62.300 0.001 0.000 1.036 16 V CB -0.741 31.086 31.823 0.007 0.000 0.654 16 V HN 0.364 nan 8.190 nan 0.000 0.451 17 Q N -0.700 119.090 119.800 -0.018 0.000 2.096 17 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 17 Q C 2.278 178.246 176.000 -0.054 0.000 0.982 17 Q CA 1.855 57.650 55.803 -0.014 0.000 0.850 17 Q CB -0.356 28.401 28.738 0.033 0.000 0.901 17 Q HN 0.563 nan 8.270 nan 0.000 0.422 18 L N 0.462 121.618 121.223 -0.112 0.000 2.083 18 L HA -0.146 4.195 4.340 0.001 0.000 0.209 18 L C 1.851 178.601 176.870 -0.199 0.000 1.083 18 L CA 1.557 56.297 54.840 -0.167 0.000 0.752 18 L CB -0.328 41.531 42.059 -0.332 0.000 0.899 18 L HN 0.178 nan 8.230 nan 0.000 0.433 19 L N -0.600 120.472 121.223 -0.252 0.000 2.093 19 L HA -0.156 4.184 4.340 0.001 0.000 0.208 19 L C 2.479 179.270 176.870 -0.133 0.000 1.085 19 L CA 0.916 55.638 54.840 -0.197 0.000 0.755 19 L CB -0.674 41.296 42.059 -0.148 0.000 0.904 19 L HN 0.205 nan 8.230 nan 0.000 0.435 20 K N -0.186 120.156 120.400 -0.096 0.000 2.211 20 K HA -0.168 4.153 4.320 0.001 0.000 0.203 20 K C 1.910 178.474 176.600 -0.060 0.000 1.050 20 K CA 0.877 57.122 56.287 -0.070 0.000 0.945 20 K CB -0.139 32.332 32.500 -0.048 0.000 0.732 20 K HN 0.170 nan 8.250 nan 0.000 0.451 21 E N 1.207 121.372 120.200 -0.058 0.000 2.107 21 E HA 0.006 4.356 4.350 0.001 0.000 0.191 21 E C 1.870 178.446 176.600 -0.040 0.000 0.982 21 E CA 0.695 57.072 56.400 -0.039 0.000 0.809 21 E CB -0.134 29.549 29.700 -0.028 0.000 0.756 21 E HN 0.228 nan 8.360 nan 0.000 0.459 22 I N 0.674 121.207 120.570 -0.062 0.000 2.315 22 I HA -0.223 3.948 4.170 0.001 0.000 0.248 22 I C 2.071 178.150 176.117 -0.063 0.000 1.117 22 I CA 1.251 62.515 61.300 -0.060 0.000 1.404 22 I CB -0.201 37.730 38.000 -0.116 0.000 1.071 22 I HN 0.174 nan 8.210 nan 0.000 0.419 23 E N 0.568 120.715 120.200 -0.089 0.000 2.150 23 E HA -0.264 4.087 4.350 0.001 0.000 0.193 23 E C 2.088 178.660 176.600 -0.047 0.000 0.985 23 E CA 0.915 57.264 56.400 -0.085 0.000 0.814 23 E CB -0.011 29.632 29.700 -0.095 0.000 0.752 23 E HN 0.402 nan 8.360 nan 0.000 0.466 24 K N 1.007 121.385 120.400 -0.038 0.000 2.031 24 K HA -0.139 4.182 4.320 0.001 0.000 0.205 24 K C 1.884 178.475 176.600 -0.014 0.000 1.049 24 K CA 1.023 57.295 56.287 -0.025 0.000 0.939 24 K CB 0.221 32.707 32.500 -0.023 0.000 0.717 24 K HN -0.117 nan 8.250 nan 0.000 0.438 25 E N 0.867 121.062 120.200 -0.008 0.000 2.274 25 E HA -0.150 4.201 4.350 0.001 0.000 0.194 25 E C 1.464 178.073 176.600 0.015 0.000 0.996 25 E CA 0.731 57.133 56.400 0.002 0.000 0.840 25 E CB -0.298 29.409 29.700 0.012 0.000 0.772 25 E HN 0.378 nan 8.360 nan 0.000 0.491 26 N N 0.511 119.226 118.700 0.026 0.000 2.520 26 N HA -0.119 4.622 4.740 0.001 0.000 0.185 26 N C 1.196 176.728 175.510 0.036 0.000 1.068 26 N CA 0.875 53.961 53.050 0.061 0.000 0.911 26 N CB 0.304 38.825 38.487 0.057 0.000 0.961 26 N HN 0.045 nan 8.380 nan 0.000 0.446 27 V N -3.454 116.465 119.914 0.008 0.000 3.085 27 V HA 0.653 4.773 4.120 0.001 0.000 0.345 27 V C 0.524 176.613 176.094 -0.009 0.000 1.397 27 V CA -0.437 61.863 62.300 -0.000 0.000 1.165 27 V CB -0.478 31.340 31.823 -0.008 0.000 1.153 27 V HN 0.204 nan 8.190 nan 0.000 0.495 28 A N 0.461 123.274 122.820 -0.013 0.000 2.257 28 A HA 0.860 5.181 4.320 0.001 0.000 0.289 28 A C 1.610 179.176 177.584 -0.031 0.000 1.095 28 A CA 0.191 52.214 52.037 -0.023 0.000 0.836 28 A CB 1.052 20.034 19.000 -0.029 0.000 1.111 28 A HN 0.971 nan 8.150 nan 0.000 0.497 29 A N -0.189 122.610 122.820 -0.034 0.000 2.066 29 A HA 0.289 4.610 4.320 0.001 0.000 0.218 29 A C 1.270 178.820 177.584 -0.057 0.000 1.157 29 A CA 1.841 53.855 52.037 -0.038 0.000 0.670 29 A CB -0.766 18.215 19.000 -0.032 0.000 0.804 29 A HN 1.366 nan 8.150 nan 0.000 0.453 30 T N -4.859 109.650 114.554 -0.073 0.000 2.907 30 T HA 0.551 4.902 4.350 0.001 0.000 0.290 30 T C -0.458 174.139 174.700 -0.172 0.000 1.066 30 T CA -0.457 61.573 62.100 -0.116 0.000 1.012 30 T CB 1.709 70.515 68.868 -0.103 0.000 1.184 30 T HN 0.007 nan 8.240 nan 0.000 0.522 31 D N -0.273 119.939 120.400 -0.313 0.000 2.398 31 D HA 0.087 4.727 4.640 0.001 0.000 0.210 31 D C 1.010 177.005 176.300 -0.508 0.000 1.094 31 D CA -0.048 53.625 54.000 -0.545 0.000 0.839 31 D CB 0.267 40.341 40.800 -1.209 0.000 0.963 31 D HN 0.553 nan 8.370 nan 0.000 0.506 32 D N 0.972 121.199 120.400 -0.288 0.000 2.127 32 D HA -0.146 4.494 4.640 0.001 0.000 0.190 32 D C 2.121 178.391 176.300 -0.051 0.000 1.000 32 D CA 1.198 55.112 54.000 -0.143 0.000 0.839 32 D CB 0.107 40.856 40.800 -0.085 0.000 0.955 32 D HN 0.090 nan 8.370 nan 0.000 0.446 33 V N 1.218 121.109 119.914 -0.039 0.000 2.379 33 V HA -0.192 3.929 4.120 0.001 0.000 0.245 33 V C 2.490 178.612 176.094 0.048 0.000 1.044 33 V CA 0.890 63.194 62.300 0.007 0.000 1.036 33 V CB -0.468 31.353 31.823 -0.003 0.000 0.664 33 V HN 0.093 nan 8.190 nan 0.000 0.453 34 L N -0.357 120.888 121.223 0.036 0.000 2.013 34 L HA -0.216 4.125 4.340 0.001 0.000 0.212 34 L C 2.387 179.425 176.870 0.279 0.000 1.073 34 L CA 2.282 57.197 54.840 0.126 0.000 0.753 34 L CB -0.889 41.242 42.059 0.121 0.000 0.890 34 L HN 0.324 nan 8.230 nan 0.000 0.432 35 Y N -0.843 119.474 120.300 0.028 0.000 2.333 35 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 35 Y C 2.631 178.564 175.900 0.056 0.000 1.144 35 Y CA 0.983 59.104 58.100 0.035 0.000 1.228 35 Y CB -1.160 37.312 38.460 0.019 0.000 0.985 35 Y HN 0.071 nan 8.280 nan 0.000 0.542 36 V N -0.246 119.796 119.914 0.212 0.000 2.379 36 V HA -0.264 3.857 4.120 0.001 0.000 0.245 36 V C 2.371 178.562 176.094 0.161 0.000 1.044 36 V CA 1.377 63.768 62.300 0.152 0.000 1.036 36 V CB -0.735 31.148 31.823 0.099 0.000 0.664 36 V HN 0.298 nan 8.190 nan 0.000 0.453 37 L N -0.726 120.585 121.223 0.146 0.000 2.093 37 L HA -0.152 4.188 4.340 0.001 0.000 0.208 37 L C 2.388 179.383 176.870 0.209 0.000 1.085 37 L CA 1.366 56.297 54.840 0.152 0.000 0.755 37 L CB -0.566 41.548 42.059 0.092 0.000 0.904 37 L HN 0.300 nan 8.230 nan 0.000 0.435 38 L N -0.489 120.840 121.223 0.177 0.000 2.056 38 L HA -0.169 4.172 4.340 0.001 0.000 0.207 38 L C 2.573 179.570 176.870 0.211 0.000 1.078 38 L CA 1.198 56.134 54.840 0.159 0.000 0.749 38 L CB -0.471 41.641 42.059 0.088 0.000 0.901 38 L HN 0.287 nan 8.230 nan 0.000 0.433 39 E N -0.829 119.475 120.200 0.173 0.000 2.051 39 E HA -0.276 4.075 4.350 0.001 0.000 0.192 39 E C 2.101 178.822 176.600 0.202 0.000 0.991 39 E CA 1.189 57.681 56.400 0.155 0.000 0.799 39 E CB -0.258 29.519 29.700 0.128 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 H N 0.109 119.268 119.070 0.148 0.000 2.353 40 H HA -0.173 4.384 4.556 0.001 0.000 0.300 40 H C 2.099 177.539 175.328 0.188 0.000 1.090 40 H CA 1.563 57.703 56.048 0.153 0.000 1.327 40 H CB -0.177 29.674 29.762 0.149 0.000 1.383 40 H HN 0.173 nan 8.280 nan 0.000 0.508 41 F N 1.346 121.344 119.950 0.079 0.000 2.095 41 F HA -0.224 4.304 4.527 0.001 0.000 0.298 41 F C 2.381 178.201 175.800 0.033 0.000 1.104 41 F CA 1.639 59.665 58.000 0.044 0.000 1.232 41 F CB -0.685 38.347 39.000 0.053 0.000 0.987 41 F HN -0.036 nan 8.300 nan 0.000 0.475 42 V N 1.055 121.114 119.914 0.241 0.000 2.343 42 V HA -0.294 3.827 4.120 0.001 0.000 0.247 42 V C 2.518 178.586 176.094 -0.043 0.000 1.051 42 V CA 2.004 64.362 62.300 0.098 0.000 1.036 42 V CB -0.737 31.169 31.823 0.138 0.000 0.654 42 V HN 0.243 nan 8.190 nan 0.000 0.451 43 K N 0.681 121.058 120.400 -0.038 0.000 2.002 43 K HA -0.106 4.214 4.320 0.001 0.000 0.209 43 K C 2.133 178.666 176.600 -0.111 0.000 1.048 43 K CA 2.092 58.344 56.287 -0.058 0.000 0.930 43 K CB -0.770 31.712 32.500 -0.029 0.000 0.714 43 K HN 0.677 nan 8.250 nan 0.000 0.438 44 I N -0.043 120.407 120.570 -0.200 0.000 2.202 44 I HA -0.188 3.983 4.170 0.001 0.000 0.242 44 I C 2.465 178.464 176.117 -0.196 0.000 1.091 44 I CA 1.919 63.115 61.300 -0.172 0.000 1.368 44 I CB -1.449 36.453 38.000 -0.163 0.000 1.058 44 I HN 0.068 nan 8.210 nan 0.000 0.410 45 T N -1.107 113.267 114.554 -0.300 0.000 2.821 45 T HA -0.122 4.229 4.350 0.001 0.000 0.267 45 T C 1.067 175.665 174.700 -0.170 0.000 1.046 45 T CA 1.337 63.233 62.100 -0.339 0.000 1.139 45 T CB -0.603 67.935 68.868 -0.550 0.000 0.871 45 T HN 0.676 nan 8.240 nan 0.000 0.454 46 E N -0.236 119.873 120.200 -0.152 0.000 3.170 46 E HA -0.236 4.114 4.350 0.001 0.000 0.284 46 E C -0.007 176.406 176.600 -0.311 0.000 0.967 46 E CA 0.608 56.951 56.400 -0.095 0.000 0.919 46 E CB -2.054 27.678 29.700 0.053 0.000 1.469 46 E HN 0.785 nan 8.360 nan 0.000 0.444 47 H N 1.413 120.158 119.070 -0.540 0.000 2.764 47 H HA 0.045 4.602 4.556 0.001 0.000 0.341 47 H C -1.188 173.760 175.328 -0.633 0.000 1.072 47 H CA -1.034 54.434 56.048 -0.966 0.000 1.444 47 H CB 1.189 30.568 29.762 -0.638 0.000 1.458 47 H HN -0.075 nan 8.280 nan 0.000 0.572 48 P HA -0.133 nan 4.420 nan 0.000 0.221 48 P C 0.474 177.713 177.300 -0.103 0.000 1.145 48 P CA 1.005 63.880 63.100 -0.375 0.000 0.795 48 P CB 0.490 31.973 31.700 -0.361 0.000 0.775 49 D N -0.787 119.690 120.400 0.129 0.000 2.349 49 D HA 0.084 4.725 4.640 0.001 0.000 0.215 49 D C 1.673 178.045 176.300 0.121 0.000 1.016 49 D CA 0.938 55.021 54.000 0.137 0.000 0.870 49 D CB 0.063 40.961 40.800 0.163 0.000 0.917 49 D HN 0.139 nan 8.370 nan 0.000 0.524 50 G N 2.440 111.321 108.800 0.135 0.000 2.651 50 G HA2 -0.426 3.534 3.960 0.001 0.000 0.315 50 G HA3 -0.426 3.534 3.960 0.001 0.000 0.315 50 G C 0.892 175.971 174.900 0.298 0.000 1.258 50 G CA 0.861 46.070 45.100 0.182 0.000 1.002 50 G HN 0.441 nan 8.290 nan 0.000 0.551 51 Q N 0.187 120.114 119.800 0.210 0.000 2.515 51 Q HA 0.149 4.489 4.340 0.001 0.000 0.212 51 Q C 1.382 177.493 176.000 0.185 0.000 0.970 51 Q CA 1.504 57.389 55.803 0.138 0.000 0.941 51 Q CB 0.091 28.897 28.738 0.114 0.000 0.998 51 Q HN 0.548 nan 8.270 nan 0.000 0.518 52 D N 1.278 121.789 120.400 0.185 0.000 2.264 52 D HA -0.059 4.582 4.640 0.001 0.000 0.208 52 D C 1.657 178.051 176.300 0.158 0.000 0.966 52 D CA 0.643 54.791 54.000 0.246 0.000 0.864 52 D CB 0.038 40.934 40.800 0.160 0.000 0.933 52 D HN 0.334 nan 8.370 nan 0.000 0.499 53 L N 0.047 121.316 121.223 0.076 0.000 2.191 53 L HA -0.112 4.228 4.340 0.001 0.000 0.212 53 L C 2.118 178.955 176.870 -0.055 0.000 1.103 53 L CA 0.696 55.541 54.840 0.007 0.000 0.769 53 L CB -0.093 41.999 42.059 0.054 0.000 0.908 53 L HN 0.053 nan 8.230 nan 0.000 0.438 54 I N -2.548 117.931 120.570 -0.151 0.000 2.556 54 I HA -0.173 3.998 4.170 0.001 0.000 0.251 54 I C 1.830 177.679 176.117 -0.447 0.000 1.105 54 I CA 0.787 61.860 61.300 -0.379 0.000 1.436 54 I CB -0.024 37.586 38.000 -0.651 0.000 1.139 54 I HN 0.042 nan 8.210 nan 0.000 0.438 55 Y N -1.035 119.185 120.300 -0.133 0.000 2.503 55 Y HA 0.050 4.601 4.550 0.001 0.000 0.278 55 Y C 0.330 175.950 175.900 -0.467 0.000 1.111 55 Y CA 0.424 58.369 58.100 -0.258 0.000 1.270 55 Y CB 0.202 38.534 38.460 -0.213 0.000 1.063 55 Y HN 0.042 nan 8.280 nan 0.000 0.548 56 Y N 1.030 121.375 120.300 0.075 0.000 2.470 56 Y HA 0.322 4.873 4.550 0.001 0.000 0.352 56 Y C -2.474 173.431 175.900 0.008 0.000 0.967 56 Y CA -3.220 54.903 58.100 0.040 0.000 1.121 56 Y CB 0.104 38.591 38.460 0.045 0.000 1.149 56 Y HN -0.107 nan 8.280 nan 0.000 0.641 57 P HA 0.075 nan 4.420 nan 0.000 0.271 57 P C -0.026 177.304 177.300 0.049 0.000 1.216 57 P CA 0.141 63.260 63.100 0.030 0.000 0.776 57 P CB 1.423 33.112 31.700 -0.018 0.000 0.881 58 S N 1.551 117.279 115.700 0.046 0.000 2.568 58 S HA -0.039 4.431 4.470 0.001 0.000 0.282 58 S C 1.047 175.669 174.600 0.037 0.000 1.338 58 S CA -0.059 58.171 58.200 0.049 0.000 1.045 58 S CB 0.105 63.336 63.200 0.051 0.000 0.873 58 S HN 0.542 nan 8.310 nan 0.000 0.516 59 D N 1.099 121.521 120.400 0.036 0.000 2.363 59 D HA -0.046 4.594 4.640 0.001 0.000 0.226 59 D C 1.266 177.581 176.300 0.025 0.000 1.020 59 D CA 0.348 54.364 54.000 0.026 0.000 0.892 59 D CB -0.059 40.756 40.800 0.026 0.000 0.900 59 D HN 0.548 nan 8.370 nan 0.000 0.531 60 N N 0.194 118.913 118.700 0.031 0.000 2.370 60 N HA -0.032 4.709 4.740 0.001 0.000 0.198 60 N C -0.493 175.035 175.510 0.030 0.000 1.156 60 N CA -0.088 52.980 53.050 0.030 0.000 0.839 60 N CB -0.065 38.444 38.487 0.037 0.000 0.989 60 N HN 0.203 nan 8.380 nan 0.000 0.468 61 R N -1.880 118.636 120.500 0.026 0.000 2.710 61 R HA 0.431 4.771 4.340 0.001 0.000 0.270 61 R C -1.663 174.644 176.300 0.013 0.000 1.021 61 R CA -0.873 55.241 56.100 0.023 0.000 0.889 61 R CB 0.305 30.623 30.300 0.030 0.000 1.243 61 R HN -0.261 nan 8.270 nan 0.000 0.464 62 D N 1.052 121.458 120.400 0.009 0.000 2.424 62 D HA -0.002 4.639 4.640 0.001 0.000 0.244 62 D C -0.540 175.755 176.300 -0.009 0.000 1.134 62 D CA 0.376 54.376 54.000 -0.000 0.000 0.881 62 D CB 0.807 41.606 40.800 -0.001 0.000 1.191 62 D HN 0.484 nan 8.370 nan 0.000 0.445 63 D N 0.915 121.303 120.400 -0.020 0.000 2.483 63 D HA 0.174 4.815 4.640 0.001 0.000 0.220 63 D C -0.818 175.454 176.300 -0.047 0.000 1.173 63 D CA -0.338 53.638 54.000 -0.040 0.000 0.964 63 D CB -0.313 40.457 40.800 -0.050 0.000 1.046 63 D HN 0.267 nan 8.370 nan 0.000 0.517 64 S N 1.809 117.485 115.700 -0.039 0.000 2.636 64 S HA 0.450 4.921 4.470 0.001 0.000 0.268 64 S C -2.449 172.139 174.600 -0.021 0.000 1.159 64 S CA -1.068 57.109 58.200 -0.038 0.000 0.815 64 S CB 1.515 64.699 63.200 -0.026 0.000 1.130 64 S HN -0.027 nan 8.310 nan 0.000 0.471 65 P HA -0.058 nan 4.420 nan 0.000 0.216 65 P C 0.909 178.234 177.300 0.041 0.000 1.153 65 P CA 1.565 64.672 63.100 0.012 0.000 0.858 65 P CB -0.014 31.682 31.700 -0.007 0.000 0.789 66 E N -0.796 119.413 120.200 0.015 0.000 2.077 66 E HA -0.092 4.259 4.350 0.001 0.000 0.193 66 E C 2.290 178.905 176.600 0.024 0.000 0.989 66 E CA 1.554 57.961 56.400 0.011 0.000 0.800 66 E CB -1.459 28.241 29.700 -0.001 0.000 0.746 66 E HN 0.216 nan 8.360 nan 0.000 0.452 67 G N 0.630 109.443 108.800 0.022 0.000 2.422 67 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 67 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 67 G C 1.627 176.556 174.900 0.049 0.000 1.146 67 G CA 0.720 45.837 45.100 0.027 0.000 0.769 67 G HN 0.181 nan 8.290 nan 0.000 0.547 68 I N 0.330 120.941 120.570 0.068 0.000 2.252 68 I HA -0.137 4.034 4.170 0.001 0.000 0.245 68 I C 2.738 178.953 176.117 0.162 0.000 1.102 68 I CA 0.428 61.803 61.300 0.125 0.000 1.385 68 I CB -0.232 37.884 38.000 0.193 0.000 1.064 68 I HN 0.014 nan 8.210 nan 0.000 0.414 69 V N 1.079 121.084 119.914 0.151 0.000 2.343 69 V HA -0.308 3.813 4.120 0.001 0.000 0.247 69 V C 2.537 178.695 176.094 0.106 0.000 1.051 69 V CA 1.957 64.316 62.300 0.098 0.000 1.036 69 V CB -0.678 31.113 31.823 -0.053 0.000 0.654 69 V HN 0.417 nan 8.190 nan 0.000 0.451 70 K N 0.303 120.747 120.400 0.074 0.000 2.002 70 K HA -0.272 4.049 4.320 0.001 0.000 0.209 70 K C 2.249 178.914 176.600 0.108 0.000 1.048 70 K CA 2.152 58.486 56.287 0.079 0.000 0.930 70 K CB -0.203 32.329 32.500 0.053 0.000 0.714 70 K HN 0.564 nan 8.250 nan 0.000 0.438 71 E N 0.454 120.713 120.200 0.098 0.000 2.110 71 E HA -0.190 4.161 4.350 0.001 0.000 0.193 71 E C 1.947 178.656 176.600 0.182 0.000 0.988 71 E CA 1.260 57.730 56.400 0.117 0.000 0.804 71 E CB -0.055 29.675 29.700 0.049 0.000 0.745 71 E HN 0.393 nan 8.360 nan 0.000 0.458 72 I N 0.664 121.321 120.570 0.146 0.000 2.202 72 I HA -0.266 3.905 4.170 0.001 0.000 0.242 72 I C 2.454 178.693 176.117 0.205 0.000 1.091 72 I CA 1.206 62.607 61.300 0.169 0.000 1.368 72 I CB -0.179 37.831 38.000 0.015 0.000 1.058 72 I HN 0.054 nan 8.210 nan 0.000 0.410 73 K N 0.663 121.187 120.400 0.206 0.000 2.032 73 K HA -0.214 4.107 4.320 0.001 0.000 0.209 73 K C 1.999 178.674 176.600 0.124 0.000 1.048 73 K CA 1.639 58.030 56.287 0.173 0.000 0.927 73 K CB -0.151 32.473 32.500 0.207 0.000 0.712 73 K HN 0.384 nan 8.250 nan 0.000 0.441 74 E N -0.486 119.801 120.200 0.146 0.000 2.106 74 E HA -0.205 4.145 4.350 0.001 0.000 0.192 74 E C 1.773 178.451 176.600 0.130 0.000 0.984 74 E CA 0.977 57.447 56.400 0.117 0.000 0.806 74 E CB -0.117 29.656 29.700 0.121 0.000 0.750 74 E HN 0.412 nan 8.360 nan 0.000 0.458 75 W N 1.998 123.329 121.300 0.051 0.000 2.381 75 W HA -0.081 4.579 4.660 0.001 0.000 0.301 75 W C 2.056 178.558 176.519 -0.028 0.000 1.205 75 W CA 1.232 58.593 57.345 0.028 0.000 1.285 75 W CB 0.089 29.604 29.460 0.093 0.000 1.133 75 W HN -0.183 nan 8.180 nan 0.000 0.521 76 R N -0.027 120.502 120.500 0.048 0.000 2.092 76 R HA -0.079 4.261 4.340 0.001 0.000 0.231 76 R C 2.414 178.556 176.300 -0.262 0.000 1.119 76 R CA 1.442 57.416 56.100 -0.211 0.000 0.970 76 R CB -0.914 29.363 30.300 -0.039 0.000 0.864 76 R HN 0.233 nan 8.270 nan 0.000 0.440 77 A N 1.445 124.181 122.820 -0.141 0.000 1.877 77 A HA -0.094 4.227 4.320 0.001 0.000 0.216 77 A C 2.385 179.869 177.584 -0.167 0.000 1.186 77 A CA 1.618 53.583 52.037 -0.119 0.000 0.620 77 A CB -0.713 18.258 19.000 -0.049 0.000 0.822 77 A HN 0.374 nan 8.150 nan 0.000 0.443 78 A N -0.172 122.535 122.820 -0.188 0.000 2.024 78 A HA -0.174 4.146 4.320 0.001 0.000 0.220 78 A C 1.510 178.921 177.584 -0.288 0.000 1.164 78 A CA 1.859 53.776 52.037 -0.200 0.000 0.643 78 A CB -0.624 18.272 19.000 -0.173 0.000 0.806 78 A HN 0.617 nan 8.150 nan 0.000 0.451 79 N N -1.109 117.324 118.700 -0.445 0.000 2.251 79 N HA 0.353 5.094 4.740 0.001 0.000 0.217 79 N C 0.814 176.134 175.510 -0.316 0.000 1.124 79 N CA 0.747 53.520 53.050 -0.462 0.000 0.843 79 N CB 0.472 38.474 38.487 -0.809 0.000 1.024 79 N HN 0.489 nan 8.380 nan 0.000 0.501 80 G N 0.701 109.360 108.800 -0.235 0.000 2.258 80 G HA2 -0.349 3.612 3.960 0.001 0.000 0.274 80 G HA3 -0.349 3.612 3.960 0.001 0.000 0.274 80 G C -0.044 174.761 174.900 -0.160 0.000 1.021 80 G CA 0.405 45.407 45.100 -0.163 0.000 0.798 80 G HN 0.302 nan 8.290 nan 0.000 0.507 81 K N 0.699 120.979 120.400 -0.201 0.000 2.098 81 K HA 0.463 4.784 4.320 0.001 0.000 0.258 81 K C -1.940 174.584 176.600 -0.127 0.000 0.973 81 K CA -1.761 54.429 56.287 -0.163 0.000 0.898 81 K CB 1.381 33.765 32.500 -0.194 0.000 1.057 81 K HN 0.065 nan 8.250 nan 0.000 0.447 82 P HA 0.001 nan 4.420 nan 0.000 0.268 82 P C -0.294 176.928 177.300 -0.130 0.000 1.204 82 P CA -0.093 62.953 63.100 -0.089 0.000 0.768 82 P CB 0.903 32.562 31.700 -0.068 0.000 0.842 83 G N 1.947 110.679 108.800 -0.113 0.000 2.641 83 G HA2 0.460 4.421 3.960 0.001 0.000 0.239 83 G HA3 0.460 4.421 3.960 0.001 0.000 0.239 83 G C -0.668 174.122 174.900 -0.182 0.000 1.402 83 G CA -0.781 44.213 45.100 -0.176 0.000 1.046 83 G HN 0.297 nan 8.290 nan 0.000 0.565 84 F N 0.340 120.275 119.950 -0.025 0.000 2.496 84 F HA 0.257 4.785 4.527 0.001 0.000 0.344 84 F C 1.227 177.044 175.800 0.029 0.000 1.155 84 F CA 0.053 58.056 58.000 0.005 0.000 1.302 84 F CB 0.820 39.814 39.000 -0.009 0.000 1.159 84 F HN 0.181 nan 8.300 nan 0.000 0.595 85 K N 2.089 122.654 120.400 0.275 0.000 2.350 85 K HA 0.015 4.336 4.320 0.001 0.000 0.279 85 K C 0.642 177.330 176.600 0.147 0.000 1.027 85 K CA -0.519 55.866 56.287 0.162 0.000 0.969 85 K CB 0.833 33.417 32.500 0.140 0.000 0.954 85 K HN 0.586 nan 8.250 nan 0.000 0.474 86 Q N 2.463 122.321 119.800 0.097 0.000 2.230 86 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 86 Q C 0.922 176.958 176.000 0.061 0.000 0.963 86 Q CA 1.066 56.913 55.803 0.074 0.000 0.866 86 Q CB -0.494 28.276 28.738 0.052 0.000 0.931 86 Q HN 1.013 nan 8.270 nan 0.000 0.452 87 G N 0.000 108.836 108.800 0.060 0.000 5.446 87 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 87 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 87 G CA 0.000 45.130 45.100 0.049 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925