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 2v48_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 N N 2.290 120.991 118.700 0.002 0.000 2.255 9 N HA 0.260 5.000 4.740 0.000 0.000 0.253 9 N C -0.687 174.824 175.510 0.002 0.000 1.313 9 N CA 0.076 53.127 53.050 0.002 0.000 0.912 9 N CB 0.784 39.274 38.487 0.004 0.000 1.145 9 N HN 0.177 nan 8.380 nan 0.000 0.511 10 L N 0.005 121.229 121.223 0.002 0.000 2.611 10 L HA 0.220 4.560 4.340 0.000 0.000 0.263 10 L C -0.895 175.978 176.870 0.005 0.000 0.969 10 L CA -0.243 54.599 54.840 0.003 0.000 0.894 10 L CB 1.242 43.301 42.059 0.001 0.000 1.229 10 L HN 0.575 nan 8.230 nan 0.000 0.416 11 S N 3.652 119.357 115.700 0.008 0.000 3.225 11 S HA 0.338 4.808 4.470 0.000 0.000 0.378 11 S C 0.941 175.547 174.600 0.011 0.000 1.190 11 S CA 0.750 58.957 58.200 0.011 0.000 1.104 11 S CB 0.211 63.418 63.200 0.011 0.000 0.795 11 S HN 0.903 nan 8.310 nan 0.000 0.517 12 A N 2.842 125.670 122.820 0.014 0.000 2.260 12 A HA 0.105 4.425 4.320 0.000 0.000 0.153 12 A C 1.286 178.884 177.584 0.023 0.000 1.906 12 A CA -0.028 52.017 52.037 0.014 0.000 1.444 12 A CB -0.365 18.639 19.000 0.006 0.000 1.615 12 A HN 0.685 nan 8.150 nan 0.000 0.356 13 L N 0.773 122.012 121.223 0.027 0.000 2.551 13 L HA 0.007 4.347 4.340 0.000 0.000 0.230 13 L C 1.454 178.375 176.870 0.085 0.000 1.163 13 L CA 2.460 57.331 54.840 0.052 0.000 0.826 13 L CB -1.996 40.092 42.059 0.049 0.000 0.943 13 L HN 0.536 nan 8.230 nan 0.000 0.452 14 K N 0.402 120.833 120.400 0.053 0.000 2.074 14 K HA -0.224 4.096 4.320 0.000 0.000 0.209 14 K C 2.185 178.819 176.600 0.057 0.000 1.048 14 K CA 1.354 57.668 56.287 0.045 0.000 0.926 14 K CB -0.009 32.508 32.500 0.028 0.000 0.713 14 K HN 0.257 nan 8.250 nan 0.000 0.444 15 R N 0.273 120.808 120.500 0.060 0.000 2.133 15 R HA -0.222 4.118 4.340 0.000 0.000 0.245 15 R C 2.247 178.614 176.300 0.111 0.000 1.137 15 R CA 1.984 58.123 56.100 0.065 0.000 0.947 15 R CB -1.330 29.001 30.300 0.052 0.000 0.865 15 R HN 0.607 nan 8.270 nan 0.000 0.437 16 H N 0.497 119.569 119.070 0.003 0.000 2.252 16 H HA -0.174 4.382 4.556 0.000 0.000 0.292 16 H C 2.269 177.599 175.328 0.003 0.000 1.082 16 H CA 2.134 58.184 56.048 0.003 0.000 1.229 16 H CB 0.141 29.904 29.762 0.002 0.000 1.353 16 H HN 0.150 nan 8.280 nan 0.000 0.488 17 R N 0.210 120.707 120.500 -0.005 0.000 2.140 17 R HA -0.225 4.115 4.340 0.000 0.000 0.250 17 R C 2.683 178.952 176.300 -0.052 0.000 1.150 17 R CA 2.075 58.124 56.100 -0.085 0.000 0.966 17 R CB -0.322 29.961 30.300 -0.029 0.000 0.869 17 R HN 0.615 nan 8.270 nan 0.000 0.445 18 Q N 0.023 119.821 119.800 -0.004 0.000 2.030 18 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 18 Q C 2.328 178.327 176.000 -0.002 0.000 0.986 18 Q CA 1.952 57.756 55.803 0.002 0.000 0.843 18 Q CB -0.108 28.642 28.738 0.019 0.000 0.904 18 Q HN 0.284 nan 8.270 nan 0.000 0.420 19 S N 1.202 116.912 115.700 0.017 0.000 2.378 19 S HA -0.221 4.249 4.470 0.000 0.000 0.229 19 S C 2.001 176.591 174.600 -0.016 0.000 1.052 19 S CA 1.397 59.611 58.200 0.025 0.000 1.084 19 S CB -0.554 62.702 63.200 0.093 0.000 0.950 19 S HN 0.258 nan 8.310 nan 0.000 0.440 20 L N 1.232 122.410 121.223 -0.075 0.000 1.963 20 L HA -0.262 4.078 4.340 0.000 0.000 0.220 20 L C 2.521 179.363 176.870 -0.046 0.000 1.076 20 L CA 1.704 56.492 54.840 -0.087 0.000 0.772 20 L CB -0.752 41.225 42.059 -0.138 0.000 0.892 20 L HN 0.274 nan 8.230 nan 0.000 0.435 21 K N -0.055 120.321 120.400 -0.040 0.000 2.000 21 K HA -0.247 4.073 4.320 0.000 0.000 0.218 21 K C 2.151 178.742 176.600 -0.016 0.000 1.053 21 K CA 1.937 58.210 56.287 -0.024 0.000 0.946 21 K CB -0.383 32.106 32.500 -0.018 0.000 0.723 21 K HN 0.303 nan 8.250 nan 0.000 0.446 22 R N 0.613 121.108 120.500 -0.009 0.000 2.148 22 R HA -0.211 4.129 4.340 0.000 0.000 0.230 22 R C 2.484 178.783 176.300 -0.003 0.000 1.120 22 R CA 1.821 57.920 56.100 -0.002 0.000 0.902 22 R CB -0.773 29.532 30.300 0.008 0.000 0.839 22 R HN 0.269 nan 8.270 nan 0.000 0.431 23 R N 0.649 121.149 120.500 -0.001 0.000 2.259 23 R HA -0.282 4.058 4.340 0.000 0.000 0.247 23 R C 2.234 178.531 176.300 -0.005 0.000 1.114 23 R CA 2.394 58.494 56.100 -0.001 0.000 0.926 23 R CB -0.683 29.615 30.300 -0.004 0.000 0.937 23 R HN 0.222 nan 8.270 nan 0.000 0.434 24 L N 1.209 122.425 121.223 -0.012 0.000 1.924 24 L HA -0.249 4.091 4.340 0.000 0.000 0.222 24 L C 2.512 179.377 176.870 -0.009 0.000 1.081 24 L CA 2.437 57.270 54.840 -0.012 0.000 0.780 24 L CB -1.531 40.518 42.059 -0.016 0.000 0.891 24 L HN 0.434 nan 8.230 nan 0.000 0.434 25 R N 0.214 120.708 120.500 -0.010 0.000 2.335 25 R HA -0.324 4.016 4.340 0.000 0.000 0.219 25 R C 1.965 178.259 176.300 -0.010 0.000 1.088 25 R CA 3.146 59.240 56.100 -0.010 0.000 0.828 25 R CB -0.847 29.448 30.300 -0.009 0.000 0.902 25 R HN 0.832 nan 8.270 nan 0.000 0.409 26 N N -0.105 118.589 118.700 -0.009 0.000 2.223 26 N HA -0.210 4.530 4.740 0.000 0.000 0.185 26 N C 1.746 177.251 175.510 -0.008 0.000 1.016 26 N CA 0.670 53.714 53.050 -0.011 0.000 0.863 26 N CB -0.255 38.226 38.487 -0.010 0.000 0.983 26 N HN 0.188 nan 8.380 nan 0.000 0.429 27 K N 1.995 122.391 120.400 -0.006 0.000 1.988 27 K HA -0.191 4.129 4.320 0.000 0.000 0.221 27 K C 2.051 178.647 176.600 -0.006 0.000 1.053 27 K CA 1.842 58.127 56.287 -0.004 0.000 0.959 27 K CB -0.986 31.511 32.500 -0.004 0.000 0.728 27 K HN 0.239 nan 8.250 nan 0.000 0.447 28 A N 2.159 124.974 122.820 -0.007 0.000 2.200 28 A HA -0.339 3.981 4.320 0.000 0.000 0.210 28 A C 2.049 179.628 177.584 -0.008 0.000 1.266 28 A CA 3.794 55.827 52.037 -0.008 0.000 0.839 28 A CB -1.240 17.755 19.000 -0.008 0.000 0.813 28 A HN 0.617 nan 8.150 nan 0.000 0.520 29 K N -0.739 119.655 120.400 -0.010 0.000 2.163 29 K HA -0.353 3.967 4.320 0.000 0.000 0.210 29 K C 1.853 178.446 176.600 -0.012 0.000 1.048 29 K CA 2.186 58.466 56.287 -0.012 0.000 0.928 29 K CB -0.358 32.132 32.500 -0.016 0.000 0.716 29 K HN 0.359 nan 8.250 nan 0.000 0.459 30 K N 2.082 122.475 120.400 -0.012 0.000 1.978 30 K HA -0.189 4.131 4.320 0.000 0.000 0.214 30 K C 2.277 178.872 176.600 -0.008 0.000 1.049 30 K CA 2.517 58.798 56.287 -0.011 0.000 0.939 30 K CB -0.880 31.615 32.500 -0.008 0.000 0.721 30 K HN 0.415 nan 8.250 nan 0.000 0.441 31 S N 0.363 116.060 115.700 -0.006 0.000 2.380 31 S HA -0.246 4.224 4.470 0.000 0.000 0.229 31 S C 2.122 176.719 174.600 -0.005 0.000 1.043 31 S CA 1.687 59.884 58.200 -0.005 0.000 1.038 31 S CB -1.096 62.102 63.200 -0.004 0.000 0.872 31 S HN 0.464 nan 8.310 nan 0.000 0.456 32 A N 2.887 125.703 122.820 -0.007 0.000 1.848 32 A HA -0.122 4.198 4.320 0.000 0.000 0.217 32 A C 2.213 179.794 177.584 -0.006 0.000 1.220 32 A CA 1.990 54.023 52.037 -0.007 0.000 0.645 32 A CB -1.370 17.625 19.000 -0.008 0.000 0.842 32 A HN 0.597 nan 8.150 nan 0.000 0.451 33 I N -0.334 120.231 120.570 -0.008 0.000 2.178 33 I HA -0.473 3.697 4.170 0.000 0.000 0.243 33 I C 2.507 178.621 176.117 -0.005 0.000 1.019 33 I CA 2.435 63.731 61.300 -0.007 0.000 1.294 33 I CB -0.638 37.357 38.000 -0.009 0.000 0.996 33 I HN 0.440 nan 8.210 nan 0.000 0.415 34 K N 0.404 120.801 120.400 -0.004 0.000 1.990 34 K HA -0.266 4.054 4.320 0.000 0.000 0.225 34 K C 2.049 178.647 176.600 -0.003 0.000 1.053 34 K CA 2.894 59.179 56.287 -0.003 0.000 0.982 34 K CB -1.024 31.474 32.500 -0.002 0.000 0.734 34 K HN 0.564 nan 8.250 nan 0.000 0.448 35 T N 2.165 116.717 114.554 -0.003 0.000 2.531 35 T HA -0.250 4.100 4.350 0.000 0.000 0.261 35 T C 1.921 176.620 174.700 -0.003 0.000 1.141 35 T CA 1.720 63.818 62.100 -0.003 0.000 1.176 35 T CB -0.810 68.056 68.868 -0.003 0.000 0.863 35 T HN 0.001 nan 8.240 nan 0.000 0.424 36 L N 1.692 122.913 121.223 -0.004 0.000 1.987 36 L HA -0.220 4.120 4.340 0.000 0.000 0.230 36 L C 2.994 179.862 176.870 -0.003 0.000 1.089 36 L CA 2.486 57.324 54.840 -0.004 0.000 0.802 36 L CB -2.110 39.946 42.059 -0.004 0.000 0.905 36 L HN 0.433 nan 8.230 nan 0.000 0.441 37 S N -0.186 115.512 115.700 -0.003 0.000 2.412 37 S HA -0.322 4.148 4.470 0.000 0.000 0.246 37 S C 1.839 176.438 174.600 -0.002 0.000 1.073 37 S CA 2.204 60.403 58.200 -0.002 0.000 1.186 37 S CB -0.403 62.796 63.200 -0.002 0.000 1.084 37 S HN 0.414 nan 8.310 nan 0.000 0.434 38 K N 0.939 121.338 120.400 -0.002 0.000 1.969 38 K HA -0.130 4.190 4.320 0.000 0.000 0.216 38 K C 2.322 178.921 176.600 -0.001 0.000 1.048 38 K CA 1.384 57.671 56.287 -0.001 0.000 0.948 38 K CB -0.331 32.168 32.500 -0.001 0.000 0.726 38 K HN 0.213 nan 8.250 nan 0.000 0.442 39 K N 0.651 121.050 120.400 -0.002 0.000 2.127 39 K HA -0.289 4.031 4.320 0.000 0.000 0.212 39 K C 2.137 178.736 176.600 -0.001 0.000 1.050 39 K CA 1.698 57.984 56.287 -0.002 0.000 0.929 39 K CB -0.242 32.256 32.500 -0.002 0.000 0.715 39 K HN 0.269 nan 8.250 nan 0.000 0.457 40 A N 1.502 124.321 122.820 -0.002 0.000 1.892 40 A HA -0.199 4.121 4.320 0.000 0.000 0.218 40 A C 2.111 179.694 177.584 -0.001 0.000 1.188 40 A CA 2.026 54.062 52.037 -0.001 0.000 0.631 40 A CB -0.818 18.181 19.000 -0.002 0.000 0.822 40 A HN 0.603 nan 8.150 nan 0.000 0.447 41 I N -3.257 117.313 120.570 -0.001 0.000 2.500 41 I HA -0.095 4.075 4.170 0.000 0.000 0.252 41 I C 2.003 178.120 176.117 -0.001 0.000 1.142 41 I CA 1.885 63.184 61.300 -0.001 0.000 1.451 41 I CB -0.540 37.460 38.000 -0.000 0.000 1.093 41 I HN 0.262 nan 8.210 nan 0.000 0.430 42 Q N 1.633 121.432 119.800 -0.001 0.000 2.615 42 Q HA -0.022 4.318 4.340 0.000 0.000 0.220 42 Q C 1.173 177.172 176.000 -0.001 0.000 0.981 42 Q CA 1.462 57.264 55.803 -0.001 0.000 0.939 42 Q CB -0.338 28.399 28.738 -0.001 0.000 0.982 42 Q HN 0.801 nan 8.270 nan 0.000 0.550 43 L N -3.343 117.880 121.223 -0.001 0.000 2.688 43 L HA 0.370 4.710 4.340 0.000 0.000 0.216 43 L C 1.976 178.846 176.870 -0.001 0.000 1.036 43 L CA 0.470 55.309 54.840 -0.001 0.000 0.906 43 L CB -1.033 41.026 42.059 -0.001 0.000 1.501 43 L HN 0.032 nan 8.230 nan 0.000 0.489 44 A N 0.385 123.205 122.820 -0.001 0.000 1.903 44 A HA -0.309 4.011 4.320 0.000 0.000 0.219 44 A C 2.235 179.819 177.584 -0.000 0.000 1.191 44 A CA 2.376 54.412 52.037 -0.000 0.000 0.638 44 A CB -0.668 18.332 19.000 -0.000 0.000 0.823 44 A HN 0.478 nan 8.150 nan 0.000 0.451 45 Q N -0.372 119.428 119.800 -0.000 0.000 2.046 45 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 45 Q C 1.958 177.958 176.000 -0.000 0.000 0.975 45 Q CA 2.002 57.805 55.803 -0.000 0.000 0.836 45 Q CB -0.341 28.397 28.738 -0.000 0.000 0.896 45 Q HN 0.828 nan 8.270 nan 0.000 0.428 46 E N -0.721 119.478 120.200 -0.000 0.000 2.463 46 E HA -0.101 4.249 4.350 0.000 0.000 0.201 46 E C 0.288 176.888 176.600 -0.000 0.000 1.045 46 E CA 0.618 57.018 56.400 -0.000 0.000 0.872 46 E CB -0.321 29.378 29.700 -0.000 0.000 0.797 46 E HN 0.615 nan 8.360 nan 0.000 0.538 47 G N 1.186 109.986 108.800 -0.000 0.000 2.212 47 G HA2 -0.235 3.725 3.960 0.000 0.000 0.255 47 G HA3 -0.235 3.725 3.960 0.000 0.000 0.255 47 G C 0.324 175.224 174.900 -0.000 0.000 1.062 47 G CA 0.475 45.575 45.100 -0.000 0.000 0.815 47 G HN 0.086 nan 8.290 nan 0.000 0.497 48 K N -0.510 119.890 120.400 -0.000 0.000 3.551 48 K HA 0.889 5.210 4.320 0.000 0.000 0.224 48 K C 1.450 178.050 176.600 -0.000 0.000 1.133 48 K CA 0.664 56.951 56.287 -0.001 0.000 1.644 48 K CB -0.123 32.377 32.500 -0.001 0.000 2.278 48 K HN 1.223 nan 8.250 nan 0.000 0.616 49 A N -0.065 122.754 122.820 -0.001 0.000 3.438 49 A HA -0.094 4.226 4.320 0.000 0.000 0.089 49 A C 1.472 179.056 177.584 -0.001 0.000 1.331 49 A CA 0.782 52.819 52.037 -0.001 0.000 1.443 49 A CB -0.878 18.122 19.000 -0.000 0.000 1.232 49 A HN 0.514 nan 8.150 nan 0.000 0.553 50 E N 1.258 121.458 120.200 -0.001 0.000 2.132 50 E HA -0.370 3.980 4.350 0.000 0.000 0.218 50 E C 1.561 178.160 176.600 -0.001 0.000 1.058 50 E CA 2.351 58.751 56.400 -0.001 0.000 0.882 50 E CB -0.804 28.895 29.700 -0.001 0.000 0.774 50 E HN 0.819 nan 8.360 nan 0.000 0.467 51 E N 1.287 121.486 120.200 -0.001 0.000 2.072 51 E HA -0.104 4.247 4.350 0.000 0.000 0.190 51 E C 2.364 178.964 176.600 -0.001 0.000 0.982 51 E CA 0.758 57.157 56.400 -0.001 0.000 0.803 51 E CB -0.338 29.361 29.700 -0.001 0.000 0.755 51 E HN 0.348 nan 8.360 nan 0.000 0.453 52 A N 2.514 125.333 122.820 -0.001 0.000 1.870 52 A HA -0.223 4.097 4.320 0.000 0.000 0.219 52 A C 2.400 179.983 177.584 -0.001 0.000 1.224 52 A CA 2.002 54.039 52.037 -0.001 0.000 0.650 52 A CB -1.048 17.951 19.000 -0.001 0.000 0.836 52 A HN 0.282 nan 8.150 nan 0.000 0.454 53 L N -0.977 120.245 121.223 -0.001 0.000 2.027 53 L HA -0.194 4.146 4.340 0.000 0.000 0.206 53 L C 2.634 179.503 176.870 -0.001 0.000 1.074 53 L CA 1.844 56.683 54.840 -0.001 0.000 0.745 53 L CB -0.564 41.495 42.059 -0.001 0.000 0.898 53 L HN 0.534 nan 8.230 nan 0.000 0.433 54 K N 0.539 120.938 120.400 -0.001 0.000 2.163 54 K HA -0.266 4.054 4.320 0.000 0.000 0.210 54 K C 2.023 178.622 176.600 -0.002 0.000 1.048 54 K CA 1.688 57.974 56.287 -0.002 0.000 0.928 54 K CB -0.012 32.487 32.500 -0.002 0.000 0.716 54 K HN 0.158 nan 8.250 nan 0.000 0.459 55 I N 1.211 121.780 120.570 -0.002 0.000 2.076 55 I HA -0.330 3.840 4.170 0.000 0.000 0.237 55 I C 2.560 178.675 176.117 -0.003 0.000 1.059 55 I CA 1.598 62.897 61.300 -0.002 0.000 1.317 55 I CB -1.318 36.681 38.000 -0.002 0.000 1.037 55 I HN 0.422 nan 8.210 nan 0.000 0.398 56 M N -0.111 119.488 119.600 -0.002 0.000 2.252 56 M HA -0.306 4.174 4.480 0.000 0.000 0.257 56 M C 2.246 178.544 176.300 -0.003 0.000 1.077 56 M CA 1.710 57.008 55.300 -0.002 0.000 1.066 56 M CB -0.010 32.589 32.600 -0.002 0.000 1.380 56 M HN 0.096 nan 8.290 nan 0.000 0.412 57 R N 0.540 121.038 120.500 -0.003 0.000 2.124 57 R HA -0.143 4.197 4.340 0.000 0.000 0.215 57 R C 2.037 178.334 176.300 -0.004 0.000 1.145 57 R CA 2.127 58.225 56.100 -0.003 0.000 0.898 57 R CB -0.542 29.756 30.300 -0.003 0.000 0.790 57 R HN 0.157 nan 8.270 nan 0.000 0.458 58 K N 0.412 120.810 120.400 -0.004 0.000 2.107 58 K HA -0.179 4.141 4.320 0.000 0.000 0.211 58 K C 1.744 178.341 176.600 -0.006 0.000 1.049 58 K CA 2.138 58.422 56.287 -0.005 0.000 0.927 58 K CB -0.780 31.718 32.500 -0.005 0.000 0.714 58 K HN 0.353 nan 8.250 nan 0.000 0.452 59 A N 0.800 123.617 122.820 -0.005 0.000 1.859 59 A HA -0.289 4.031 4.320 0.000 0.000 0.217 59 A C 2.220 179.801 177.584 -0.006 0.000 1.198 59 A CA 2.183 54.217 52.037 -0.005 0.000 0.629 59 A CB -0.982 18.016 19.000 -0.004 0.000 0.830 59 A HN 0.663 nan 8.150 nan 0.000 0.446 60 E N -0.465 119.732 120.200 -0.005 0.000 2.026 60 E HA -0.258 4.092 4.350 0.000 0.000 0.206 60 E C 2.255 178.850 176.600 -0.007 0.000 1.028 60 E CA 1.834 58.230 56.400 -0.005 0.000 0.845 60 E CB -0.386 29.311 29.700 -0.004 0.000 0.772 60 E HN 0.514 nan 8.360 nan 0.000 0.462 61 S N 0.102 115.798 115.700 -0.007 0.000 2.380 61 S HA -0.239 4.231 4.470 0.000 0.000 0.229 61 S C 2.146 176.739 174.600 -0.012 0.000 1.050 61 S CA 1.747 59.942 58.200 -0.009 0.000 1.100 61 S CB -0.623 62.573 63.200 -0.007 0.000 0.984 61 S HN 0.426 nan 8.310 nan 0.000 0.434 62 L N 0.784 122.000 121.223 -0.011 0.000 2.103 62 L HA -0.202 4.138 4.340 0.000 0.000 0.215 62 L C 2.152 179.012 176.870 -0.017 0.000 1.080 62 L CA 1.581 56.413 54.840 -0.013 0.000 0.764 62 L CB -0.457 41.595 42.059 -0.011 0.000 0.890 62 L HN 0.462 nan 8.230 nan 0.000 0.435 63 I N -0.389 120.172 120.570 -0.016 0.000 2.104 63 I HA -0.350 3.820 4.170 0.000 0.000 0.218 63 I C 1.956 178.057 176.117 -0.027 0.000 1.048 63 I CA 1.629 62.918 61.300 -0.019 0.000 1.344 63 I CB -0.661 37.331 38.000 -0.013 0.000 1.116 63 I HN 0.209 nan 8.210 nan 0.000 0.392 64 D N 0.897 121.283 120.400 -0.023 0.000 3.181 64 D HA -0.278 4.362 4.640 0.000 0.000 0.190 64 D C 1.529 177.805 176.300 -0.039 0.000 1.155 64 D CA 1.690 55.674 54.000 -0.027 0.000 0.901 64 D CB -0.338 40.452 40.800 -0.016 0.000 0.891 64 D HN 0.287 nan 8.370 nan 0.000 0.498 65 K N -0.293 120.087 120.400 -0.033 0.000 2.699 65 K HA 0.185 4.505 4.320 0.000 0.000 0.205 65 K C 0.920 177.489 176.600 -0.053 0.000 1.008 65 K CA 0.241 56.505 56.287 -0.037 0.000 1.100 65 K CB 0.168 32.652 32.500 -0.026 0.000 0.878 65 K HN 0.201 nan 8.250 nan 0.000 0.496 66 A N -0.241 122.536 122.820 -0.070 0.000 2.259 66 A HA 0.239 4.559 4.320 0.000 0.000 0.213 66 A C 1.967 179.447 177.584 -0.173 0.000 1.209 66 A CA 0.441 52.423 52.037 -0.092 0.000 0.910 66 A CB 0.250 19.208 19.000 -0.070 0.000 0.946 66 A HN 0.265 nan 8.150 nan 0.000 0.497 67 A N 0.774 123.478 122.820 -0.194 0.000 1.970 67 A HA -0.014 4.306 4.320 0.000 0.000 0.216 67 A C 1.833 179.214 177.584 -0.338 0.000 1.170 67 A CA 1.266 53.086 52.037 -0.362 0.000 0.645 67 A CB -0.358 18.537 19.000 -0.174 0.000 0.816 67 A HN 0.409 nan 8.150 nan 0.000 0.447 68 K N -0.183 120.127 120.400 -0.151 0.000 2.442 68 K HA -0.032 4.288 4.320 0.000 0.000 0.199 68 K C 1.054 177.610 176.600 -0.072 0.000 1.044 68 K CA 0.611 56.852 56.287 -0.076 0.000 0.941 68 K CB -0.140 32.335 32.500 -0.043 0.000 0.759 68 K HN 0.479 nan 8.250 nan 0.000 0.472 69 G N -0.370 108.352 108.800 -0.130 0.000 3.209 69 G HA2 0.167 4.127 3.960 0.000 0.000 0.236 69 G HA3 0.167 4.127 3.960 0.000 0.000 0.236 69 G C -0.326 174.520 174.900 -0.089 0.000 1.329 69 G CA -0.584 44.471 45.100 -0.075 0.000 1.015 69 G HN -0.046 nan 8.290 nan 0.000 0.571 70 S N 0.270 115.966 115.700 -0.006 0.000 2.602 70 S HA 0.209 4.679 4.470 0.000 0.000 0.246 70 S C 1.115 175.736 174.600 0.034 0.000 1.009 70 S CA -0.128 58.115 58.200 0.072 0.000 1.052 70 S CB -0.208 63.038 63.200 0.077 0.000 0.778 70 S HN 0.652 nan 8.310 nan 0.000 0.455 71 T N 1.329 115.854 114.554 -0.048 0.000 4.510 71 T HA 0.324 4.674 4.350 0.000 0.000 0.300 71 T C 0.580 175.257 174.700 -0.038 0.000 1.079 71 T CA -0.595 61.481 62.100 -0.040 0.000 1.123 71 T CB -0.269 68.563 68.868 -0.060 0.000 2.102 71 T HN 0.146 nan 8.240 nan 0.000 0.438 72 L N 2.421 123.611 121.223 -0.054 0.000 2.565 72 L HA 0.186 4.526 4.340 0.000 0.000 0.275 72 L C 0.500 177.339 176.870 -0.052 0.000 1.137 72 L CA -0.127 54.698 54.840 -0.026 0.000 0.915 72 L CB -0.381 41.663 42.059 -0.026 0.000 1.232 72 L HN 0.497 nan 8.230 nan 0.000 0.473 73 H N 5.610 124.681 119.070 0.002 0.000 2.496 73 H HA 0.242 4.798 4.556 0.000 0.000 0.342 73 H C 0.293 175.622 175.328 0.001 0.000 1.170 73 H CA -0.499 55.550 56.048 0.002 0.000 1.274 73 H CB 1.587 31.350 29.762 0.002 0.000 1.538 73 H HN 0.553 nan 8.280 nan 0.000 0.542 74 K N 1.494 122.047 120.400 0.256 0.000 1.730 74 K HA -0.400 3.920 4.320 0.000 0.000 0.119 74 K C 0.878 177.519 176.600 0.069 0.000 1.058 74 K CA 1.813 58.177 56.287 0.128 0.000 0.351 74 K CB -1.278 31.273 32.500 0.085 0.000 0.634 74 K HN 0.652 nan 8.250 nan 0.000 0.895 75 N N 2.270 121.000 118.700 0.050 0.000 2.322 75 N HA -0.144 4.596 4.740 0.000 0.000 0.189 75 N C 1.912 177.439 175.510 0.029 0.000 1.012 75 N CA 1.823 54.892 53.050 0.032 0.000 0.880 75 N CB -0.569 37.933 38.487 0.024 0.000 0.967 75 N HN 0.606 nan 8.380 nan 0.000 0.439 76 A N 1.503 124.346 122.820 0.039 0.000 1.892 76 A HA -0.127 4.193 4.320 0.000 0.000 0.218 76 A C 2.511 180.105 177.584 0.016 0.000 1.188 76 A CA 2.188 54.242 52.037 0.028 0.000 0.631 76 A CB -0.942 18.078 19.000 0.034 0.000 0.822 76 A HN 0.356 nan 8.150 nan 0.000 0.447 77 A N -0.181 122.649 122.820 0.016 0.000 1.859 77 A HA 0.081 4.401 4.320 0.000 0.000 0.217 77 A C 2.547 180.136 177.584 0.008 0.000 1.198 77 A CA 2.817 54.857 52.037 0.006 0.000 0.629 77 A CB -1.417 17.587 19.000 0.007 0.000 0.830 77 A HN 1.269 nan 8.150 nan 0.000 0.446 78 A N -0.688 122.140 122.820 0.013 0.000 1.862 78 A HA -0.271 4.049 4.320 0.000 0.000 0.214 78 A C 2.137 179.726 177.584 0.008 0.000 1.228 78 A CA 2.359 54.402 52.037 0.010 0.000 0.665 78 A CB -1.020 17.987 19.000 0.013 0.000 0.845 78 A HN 0.543 nan 8.150 nan 0.000 0.459 79 R N -1.185 119.321 120.500 0.009 0.000 2.265 79 R HA -0.285 4.055 4.340 0.000 0.000 0.256 79 R C 2.441 178.744 176.300 0.005 0.000 1.120 79 R CA 2.446 58.551 56.100 0.008 0.000 0.956 79 R CB -0.309 29.996 30.300 0.009 0.000 0.925 79 R HN 0.549 nan 8.270 nan 0.000 0.448 80 R N 0.303 120.806 120.500 0.005 0.000 2.081 80 R HA -0.104 4.236 4.340 0.000 0.000 0.235 80 R C 2.158 178.459 176.300 0.001 0.000 1.131 80 R CA 1.645 57.747 56.100 0.002 0.000 0.960 80 R CB -0.358 29.942 30.300 0.000 0.000 0.856 80 R HN 0.410 nan 8.270 nan 0.000 0.436 81 K N 0.819 121.220 120.400 0.002 0.000 2.067 81 K HA 0.001 4.321 4.320 0.000 0.000 0.203 81 K C 2.021 178.622 176.600 0.002 0.000 1.048 81 K CA 1.329 57.617 56.287 0.001 0.000 0.954 81 K CB -0.124 32.377 32.500 0.001 0.000 0.737 81 K HN 0.163 nan 8.250 nan 0.000 0.444 82 S N 0.930 116.632 115.700 0.003 0.000 2.584 82 S HA -0.054 4.416 4.470 0.000 0.000 0.240 82 S C 1.628 176.230 174.600 0.003 0.000 0.975 82 S CA 0.826 59.028 58.200 0.003 0.000 0.949 82 S CB -0.088 63.114 63.200 0.005 0.000 0.761 82 S HN 0.228 nan 8.310 nan 0.000 0.536 83 R N -1.223 119.279 120.500 0.003 0.000 2.507 83 R HA 0.369 4.709 4.340 0.000 0.000 0.230 83 R C 1.782 178.083 176.300 0.001 0.000 0.897 83 R CA -0.159 55.942 56.100 0.002 0.000 1.006 83 R CB -0.113 30.189 30.300 0.003 0.000 1.341 83 R HN 0.240 nan 8.270 nan 0.000 0.604 84 L N 1.996 123.220 121.223 0.001 0.000 1.961 84 L HA -0.124 4.217 4.340 0.000 0.000 0.210 84 L C 2.092 178.962 176.870 0.000 0.000 1.072 84 L CA 2.214 57.054 54.840 0.000 0.000 0.749 84 L CB -0.670 41.389 42.059 -0.000 0.000 0.889 84 L HN 0.220 nan 8.230 nan 0.000 0.432 85 M N -1.392 118.209 119.600 0.000 0.000 2.319 85 M HA -0.120 4.360 4.480 0.000 0.000 0.265 85 M C 2.233 178.533 176.300 0.001 0.000 1.068 85 M CA 1.438 56.738 55.300 0.000 0.000 1.118 85 M CB -0.860 31.740 32.600 0.000 0.000 1.395 85 M HN 0.137 nan 8.290 nan 0.000 0.435 86 R N 1.387 121.887 120.500 0.001 0.000 2.105 86 R HA -0.190 4.150 4.340 0.000 0.000 0.239 86 R C 2.034 178.335 176.300 0.001 0.000 1.135 86 R CA 2.049 58.150 56.100 0.001 0.000 0.967 86 R CB -0.088 30.212 30.300 0.002 0.000 0.861 86 R HN 0.352 nan 8.270 nan 0.000 0.442 87 K N -0.278 120.123 120.400 0.001 0.000 2.128 87 K HA 0.031 4.351 4.320 0.000 0.000 0.202 87 K C 1.853 178.453 176.600 0.000 0.000 1.050 87 K CA 1.001 57.289 56.287 0.001 0.000 0.966 87 K CB 0.069 32.569 32.500 0.001 0.000 0.759 87 K HN 0.035 nan 8.250 nan 0.000 0.454 88 V N 1.543 121.457 119.914 0.000 0.000 2.255 88 V HA -0.260 3.860 4.120 0.000 0.000 0.247 88 V C 2.493 178.587 176.094 0.000 0.000 1.051 88 V CA 2.284 64.584 62.300 0.000 0.000 1.018 88 V CB -0.616 31.206 31.823 -0.000 0.000 0.641 88 V HN 0.401 nan 8.190 nan 0.000 0.445 89 R N 0.310 120.810 120.500 0.000 0.000 2.139 89 R HA -0.201 4.139 4.340 0.000 0.000 0.243 89 R C 1.462 177.762 176.300 0.000 0.000 1.145 89 R CA 1.623 57.723 56.100 0.000 0.000 0.976 89 R CB -0.114 30.186 30.300 0.000 0.000 0.866 89 R HN 0.621 nan 8.270 nan 0.000 0.449 90 Q N 0.084 119.884 119.800 0.000 0.000 2.526 90 Q HA 0.188 4.528 4.340 0.000 0.000 0.353 90 Q C 0.369 176.369 176.000 0.000 0.000 0.977 90 Q CA -0.167 55.637 55.803 0.000 0.000 1.027 90 Q CB 0.779 29.517 28.738 0.001 0.000 1.272 90 Q HN 0.374 nan 8.270 nan 0.000 0.420 91 L N -1.729 119.494 121.223 0.000 0.000 2.627 91 L HA 0.113 4.453 4.340 0.000 0.000 0.253 91 L C 0.989 177.859 176.870 0.000 0.000 1.042 91 L CA 0.057 54.897 54.840 0.000 0.000 1.110 91 L CB 0.418 42.477 42.059 0.000 0.000 2.151 91 L HN 0.218 nan 8.230 nan 0.000 0.539 92 L N 2.069 123.292 121.223 0.000 0.000 2.653 92 L HA 0.066 4.406 4.340 0.000 0.000 0.232 92 L C 1.576 178.446 176.870 0.000 0.000 1.169 92 L CA 0.114 54.955 54.840 -0.000 0.000 0.951 92 L CB -0.040 42.019 42.059 -0.000 0.000 1.181 92 L HN 0.328 nan 8.230 nan 0.000 0.460 93 E N 0.501 120.701 120.200 0.000 0.000 2.463 93 E HA 0.031 4.381 4.350 0.000 0.000 0.193 93 E C 0.584 177.184 176.600 0.000 0.000 1.041 93 E CA -0.042 56.358 56.400 0.000 0.000 0.879 93 E CB 0.395 30.095 29.700 0.000 0.000 0.997 93 E HN 0.186 nan 8.360 nan 0.000 0.478 94 A N 1.444 124.264 122.820 0.000 0.000 3.157 94 A HA 0.603 4.923 4.320 0.000 0.000 0.276 94 A C 0.563 178.147 177.584 0.000 0.000 1.524 94 A CA 0.078 52.115 52.037 0.000 0.000 1.236 94 A CB -0.875 18.125 19.000 0.000 0.000 1.173 94 A HN 0.615 nan 8.150 nan 0.000 0.595 95 A N 0.176 122.996 122.820 0.000 0.000 1.786 95 A HA 0.233 4.553 4.320 0.000 0.000 0.237 95 A C 1.061 178.645 177.584 -0.000 0.000 1.309 95 A CA 1.183 53.220 52.037 0.000 0.000 0.713 95 A CB -1.204 17.796 19.000 0.000 0.000 1.194 95 A HN 2.482 nan 8.150 nan 0.000 0.252 96 G N 0.160 108.960 108.800 -0.000 0.000 4.783 96 G HA2 0.628 4.588 3.960 0.000 0.000 0.225 96 G HA3 0.628 4.588 3.960 0.000 0.000 0.225 96 G C 0.437 175.337 174.900 -0.000 0.000 1.572 96 G CA 1.076 46.176 45.100 -0.000 0.000 1.037 96 G HN 2.503 nan 8.290 nan 0.000 0.487 97 A N 0.620 123.440 122.820 -0.000 0.000 2.534 97 A HA 0.225 4.545 4.320 0.000 0.000 0.264 97 A C -1.300 176.283 177.584 -0.000 0.000 0.960 97 A CA 0.624 52.661 52.037 -0.000 0.000 1.000 97 A CB -0.014 18.986 19.000 -0.000 0.000 0.798 97 A HN 0.166 nan 8.150 nan 0.000 0.413 98 P HA 0.094 nan 4.420 nan 0.000 0.235 98 P C 0.945 178.245 177.300 -0.000 0.000 1.720 98 P CA -0.095 63.005 63.100 -0.000 0.000 1.003 98 P CB -0.161 31.539 31.700 -0.000 0.000 1.968 99 L N -0.765 120.458 121.223 -0.000 0.000 2.230 99 L HA -0.220 4.120 4.340 0.000 0.000 0.217 99 L C 0.901 177.771 176.870 -0.000 0.000 1.090 99 L CA 1.302 56.142 54.840 -0.000 0.000 0.771 99 L CB -0.666 41.393 42.059 -0.000 0.000 0.892 99 L HN 0.214 nan 8.230 nan 0.000 0.438 100 I N -1.382 119.188 120.570 -0.000 0.000 2.577 100 I HA 0.222 4.392 4.170 0.000 0.000 0.305 100 I C 1.461 177.578 176.117 -0.000 0.000 0.986 100 I CA 0.043 61.343 61.300 -0.000 0.000 1.189 100 I CB 1.116 39.116 38.000 -0.001 0.000 1.355 100 I HN -0.198 nan 8.210 nan 0.000 0.476 101 G N 2.334 111.134 108.800 -0.000 0.000 2.448 101 G HA2 0.175 4.136 3.960 0.000 0.000 0.218 101 G HA3 0.175 4.136 3.960 0.000 0.000 0.218 101 G C 1.297 176.196 174.900 -0.000 0.000 1.135 101 G CA 0.597 45.697 45.100 -0.000 0.000 0.784 101 G HN 1.053 nan 8.290 nan 0.000 0.543 102 G N 0.395 109.195 108.800 -0.001 0.000 2.868 102 G HA2 -0.213 3.747 3.960 0.000 0.000 0.368 102 G HA3 -0.213 3.747 3.960 0.000 0.000 0.368 102 G C 1.359 176.258 174.900 -0.001 0.000 1.209 102 G CA 1.599 46.699 45.100 -0.001 0.000 1.065 102 G HN 1.535 nan 8.290 nan 0.000 0.679 103 G N -1.091 107.709 108.800 -0.001 0.000 3.430 103 G HA2 0.492 4.452 3.960 0.000 0.000 0.222 103 G HA3 0.492 4.452 3.960 0.000 0.000 0.222 103 G C 0.224 175.124 174.900 -0.000 0.000 1.102 103 G CA 0.687 45.787 45.100 -0.001 0.000 0.927 103 G HN 0.866 nan 8.290 nan 0.000 0.597 104 L N 2.384 123.607 121.223 -0.000 0.000 2.344 104 L HA 0.689 5.029 4.340 0.000 0.000 0.272 104 L C 0.188 177.058 176.870 0.000 0.000 1.035 104 L CA -0.851 53.989 54.840 0.000 0.000 0.807 104 L CB 2.017 44.076 42.059 0.000 0.000 1.237 104 L HN 0.091 nan 8.230 nan 0.000 0.442 105 S N 3.452 119.152 115.700 0.000 0.000 2.411 105 S HA 0.646 5.116 4.470 0.000 0.000 0.294 105 S C 0.127 174.728 174.600 0.000 0.000 1.115 105 S CA -0.652 57.548 58.200 0.000 0.000 1.071 105 S CB 1.194 64.395 63.200 0.001 0.000 0.967 105 S HN 0.820 nan 8.310 nan 0.000 0.488 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486