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 2vhp_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N -0.761 119.636 120.400 -0.005 0.000 3.290 2 K HA -0.136 4.184 4.320 0.000 0.000 0.269 2 K C 0.087 176.684 176.600 -0.005 0.000 1.170 2 K CA 0.869 57.152 56.287 -0.006 0.000 0.808 2 K CB -1.232 31.263 32.500 -0.009 0.000 1.304 2 K HN 0.609 nan 8.250 nan 0.000 0.481 3 Q N -0.074 119.724 119.800 -0.003 0.000 2.592 3 Q HA -0.087 4.253 4.340 0.000 0.000 0.219 3 Q C 1.656 177.654 176.000 -0.003 0.000 0.984 3 Q CA 1.570 57.372 55.803 -0.003 0.000 0.911 3 Q CB -0.008 28.729 28.738 -0.001 0.000 0.962 3 Q HN 0.444 nan 8.270 nan 0.000 0.532 4 S N -1.019 114.679 115.700 -0.003 0.000 2.458 4 S HA 0.077 4.547 4.470 0.000 0.000 0.223 4 S C 1.364 175.961 174.600 -0.005 0.000 1.019 4 S CA 0.186 58.385 58.200 -0.003 0.000 0.937 4 S CB 0.055 63.254 63.200 -0.003 0.000 0.788 4 S HN 0.536 nan 8.310 nan 0.000 0.511 5 M N 0.511 120.107 119.600 -0.007 0.000 2.494 5 M HA 0.269 4.749 4.480 0.000 0.000 0.232 5 M C 1.398 177.691 176.300 -0.012 0.000 1.137 5 M CA 0.343 55.638 55.300 -0.009 0.000 1.012 5 M CB 0.021 32.615 32.600 -0.010 0.000 1.567 5 M HN 0.149 nan 8.290 nan 0.000 0.486 6 K N -0.222 120.172 120.400 -0.010 0.000 2.214 6 K HA 0.200 4.520 4.320 0.000 0.000 0.201 6 K C 1.451 178.045 176.600 -0.010 0.000 1.049 6 K CA 0.912 57.193 56.287 -0.012 0.000 0.978 6 K CB 0.197 32.693 32.500 -0.007 0.000 0.842 6 K HN 0.310 nan 8.250 nan 0.000 0.474 7 A N 1.053 123.869 122.820 -0.006 0.000 2.238 7 A HA 0.088 4.408 4.320 0.000 0.000 0.210 7 A C 1.760 179.342 177.584 -0.004 0.000 1.179 7 A CA -0.071 51.964 52.037 -0.003 0.000 0.827 7 A CB -0.248 18.753 19.000 0.000 0.000 0.856 7 A HN 0.248 nan 8.150 nan 0.000 0.488 8 R N 0.621 121.117 120.500 -0.006 0.000 2.177 8 R HA -0.240 4.100 4.340 0.000 0.000 0.221 8 R C 1.957 178.252 176.300 -0.008 0.000 1.110 8 R CA 2.151 58.247 56.100 -0.006 0.000 0.875 8 R CB -0.556 29.739 30.300 -0.009 0.000 0.810 8 R HN 0.575 nan 8.270 nan 0.000 0.437 9 E N -0.235 119.956 120.200 -0.016 0.000 2.284 9 E HA -0.181 4.169 4.350 0.000 0.000 0.200 9 E C 1.694 178.285 176.600 -0.016 0.000 1.008 9 E CA 1.362 57.749 56.400 -0.022 0.000 0.829 9 E CB 0.059 29.736 29.700 -0.038 0.000 0.744 9 E HN 0.333 nan 8.360 nan 0.000 0.491 10 V N 0.841 120.750 119.914 -0.010 0.000 2.759 10 V HA -0.187 3.933 4.120 0.000 0.000 0.256 10 V C 2.254 178.352 176.094 0.006 0.000 1.080 10 V CA 1.346 63.645 62.300 -0.002 0.000 1.101 10 V CB -0.380 31.443 31.823 0.000 0.000 0.698 10 V HN 0.152 nan 8.190 nan 0.000 0.477 11 K N 0.704 121.108 120.400 0.007 0.000 2.155 11 K HA 0.013 4.333 4.320 0.000 0.000 0.203 11 K C 1.893 178.505 176.600 0.019 0.000 1.052 11 K CA 0.954 57.250 56.287 0.014 0.000 0.948 11 K CB -0.234 32.273 32.500 0.012 0.000 0.728 11 K HN 0.391 nan 8.250 nan 0.000 0.448 12 R N 0.419 120.925 120.500 0.010 0.000 2.423 12 R HA 0.092 4.432 4.340 0.000 0.000 0.248 12 R C 1.257 177.564 176.300 0.012 0.000 1.019 12 R CA -0.209 55.897 56.100 0.010 0.000 1.119 12 R CB 0.267 30.563 30.300 -0.007 0.000 1.176 12 R HN -0.099 nan 8.270 nan 0.000 0.526 13 V N -1.174 118.751 119.914 0.018 0.000 2.840 13 V HA 0.105 4.225 4.120 0.000 0.000 0.234 13 V C 1.948 178.064 176.094 0.036 0.000 1.159 13 V CA 1.318 63.631 62.300 0.022 0.000 1.194 13 V CB -0.040 31.791 31.823 0.014 0.000 0.971 13 V HN 0.334 nan 8.190 nan 0.000 0.494 14 A N 0.302 123.144 122.820 0.036 0.000 1.832 14 A HA -0.133 4.187 4.320 0.000 0.000 0.214 14 A C 2.152 179.776 177.584 0.065 0.000 1.200 14 A CA 1.939 54.002 52.037 0.044 0.000 0.610 14 A CB -0.815 18.206 19.000 0.036 0.000 0.842 14 A HN 0.406 nan 8.150 nan 0.000 0.444 15 L N -0.487 120.778 121.223 0.071 0.000 2.010 15 L HA -0.340 4.000 4.340 0.000 0.000 0.219 15 L C 3.063 180.015 176.870 0.136 0.000 1.077 15 L CA 1.554 56.457 54.840 0.105 0.000 0.773 15 L CB -0.809 41.301 42.059 0.085 0.000 0.892 15 L HN 0.510 nan 8.230 nan 0.000 0.436 16 A N 1.070 123.950 122.820 0.100 0.000 1.879 16 A HA -0.393 3.927 4.320 0.000 0.000 0.222 16 A C 1.857 179.535 177.584 0.157 0.000 1.368 16 A CA 2.835 54.935 52.037 0.104 0.000 0.707 16 A CB -1.263 17.768 19.000 0.052 0.000 0.846 16 A HN 0.658 nan 8.150 nan 0.000 0.468 17 D N -0.603 119.867 120.400 0.116 0.000 2.117 17 D HA -0.122 4.518 4.640 0.000 0.000 0.198 17 D C 1.570 177.949 176.300 0.131 0.000 0.982 17 D CA 1.510 55.581 54.000 0.118 0.000 0.828 17 D CB -0.667 40.177 40.800 0.073 0.000 0.967 17 D HN 0.545 nan 8.370 nan 0.000 0.464 18 K N -1.348 119.119 120.400 0.111 0.000 2.589 18 K HA -0.113 4.207 4.320 0.000 0.000 0.195 18 K C 0.736 177.376 176.600 0.066 0.000 1.040 18 K CA 0.588 56.917 56.287 0.071 0.000 0.950 18 K CB -0.033 32.501 32.500 0.056 0.000 0.781 18 K HN 0.330 nan 8.250 nan 0.000 0.486 19 Y N -1.429 118.909 120.300 0.064 0.000 2.972 19 Y HA 0.128 4.678 4.550 0.000 0.000 0.229 19 Y C -0.013 175.871 175.900 -0.028 0.000 0.980 19 Y CA -0.504 57.598 58.100 0.005 0.000 1.475 19 Y CB 0.595 39.061 38.460 0.009 0.000 1.459 19 Y HN -0.218 nan 8.280 nan 0.000 0.460 20 F N 1.448 121.549 119.950 0.251 0.000 2.552 20 F HA 0.261 4.788 4.527 0.000 0.000 0.342 20 F C 0.686 176.537 175.800 0.084 0.000 1.257 20 F CA 0.690 58.779 58.000 0.149 0.000 1.058 20 F CB 0.338 39.396 39.000 0.097 0.000 1.288 20 F HN 0.226 nan 8.300 nan 0.000 0.627 21 A N 2.653 125.560 122.820 0.145 0.000 1.803 21 A HA 0.203 4.523 4.320 0.000 0.000 0.202 21 A C 1.692 179.310 177.584 0.057 0.000 1.802 21 A CA -0.134 51.956 52.037 0.089 0.000 1.096 21 A CB 0.383 19.406 19.000 0.039 0.000 1.046 21 A HN 0.463 nan 8.150 nan 0.000 0.568 22 K N -0.602 119.808 120.400 0.017 0.000 2.329 22 K HA 0.175 4.495 4.320 0.000 0.000 0.198 22 K C 1.790 178.392 176.600 0.004 0.000 1.085 22 K CA 0.259 56.551 56.287 0.009 0.000 0.961 22 K CB 0.251 32.744 32.500 -0.012 0.000 0.971 22 K HN 0.147 nan 8.250 nan 0.000 0.502 23 R N 0.840 121.320 120.500 -0.033 0.000 2.328 23 R HA 0.032 4.372 4.340 0.000 0.000 0.207 23 R C 1.707 177.970 176.300 -0.061 0.000 1.056 23 R CA 0.819 56.880 56.100 -0.066 0.000 1.016 23 R CB -0.161 30.075 30.300 -0.107 0.000 0.872 23 R HN 0.159 nan 8.270 nan 0.000 0.471 24 A N 0.533 123.387 122.820 0.057 0.000 2.123 24 A HA -0.044 4.276 4.320 0.000 0.000 0.214 24 A C 1.282 179.005 177.584 0.232 0.000 1.152 24 A CA 0.728 52.953 52.037 0.313 0.000 0.728 24 A CB 0.037 19.262 19.000 0.375 0.000 0.814 24 A HN 0.283 nan 8.150 nan 0.000 0.464 25 E N -0.606 119.670 120.200 0.126 0.000 2.474 25 E HA 0.129 4.479 4.350 0.000 0.000 0.195 25 E C 1.110 177.761 176.600 0.084 0.000 1.039 25 E CA -0.339 56.119 56.400 0.096 0.000 0.881 25 E CB 0.015 29.754 29.700 0.064 0.000 0.970 25 E HN 0.437 nan 8.360 nan 0.000 0.486 26 L N 1.564 122.839 121.223 0.087 0.000 2.197 26 L HA -0.268 4.072 4.340 0.000 0.000 0.215 26 L C 1.896 178.822 176.870 0.092 0.000 1.095 26 L CA 1.657 56.543 54.840 0.077 0.000 0.764 26 L CB -0.155 41.944 42.059 0.066 0.000 0.897 26 L HN 0.042 nan 8.230 nan 0.000 0.436 27 K N -1.021 119.446 120.400 0.112 0.000 1.968 27 K HA -0.216 4.104 4.320 0.000 0.000 0.222 27 K C 2.074 178.717 176.600 0.073 0.000 1.043 27 K CA 1.527 57.872 56.287 0.095 0.000 0.991 27 K CB -0.690 31.867 32.500 0.096 0.000 0.744 27 K HN 0.351 nan 8.250 nan 0.000 0.445 28 A N 1.630 124.488 122.820 0.063 0.000 1.927 28 A HA -0.215 4.105 4.320 0.000 0.000 0.220 28 A C 2.158 179.771 177.584 0.048 0.000 1.185 28 A CA 1.650 53.717 52.037 0.049 0.000 0.639 28 A CB -0.930 18.095 19.000 0.042 0.000 0.820 28 A HN 0.301 nan 8.150 nan 0.000 0.451 29 I N -0.478 120.122 120.570 0.050 0.000 2.053 29 I HA -0.213 3.957 4.170 0.000 0.000 0.227 29 I C 0.850 176.998 176.117 0.052 0.000 1.017 29 I CA 1.204 62.530 61.300 0.043 0.000 1.315 29 I CB -0.375 37.650 38.000 0.042 0.000 1.036 29 I HN 0.170 nan 8.210 nan 0.000 0.386 30 I N 0.946 121.560 120.570 0.073 0.000 2.308 30 I HA 0.002 4.172 4.170 0.000 0.000 0.293 30 I C 0.712 176.893 176.117 0.105 0.000 1.078 30 I CA 0.507 61.871 61.300 0.106 0.000 1.292 30 I CB 0.634 38.733 38.000 0.164 0.000 1.423 30 I HN 0.435 nan 8.210 nan 0.000 0.493 31 S N 4.003 119.759 115.700 0.094 0.000 7.307 31 S HA -0.083 4.387 4.470 0.000 0.000 0.044 31 S C 0.058 174.695 174.600 0.062 0.000 1.497 31 S CA -0.107 58.138 58.200 0.076 0.000 1.013 31 S CB -0.629 62.609 63.200 0.062 0.000 1.040 31 S HN 0.552 nan 8.310 nan 0.000 0.539 32 D N 1.560 121.989 120.400 0.049 0.000 2.182 32 D HA 0.375 5.015 4.640 0.000 0.000 0.284 32 D C 1.173 177.493 176.300 0.034 0.000 1.152 32 D CA 1.084 55.107 54.000 0.037 0.000 1.032 32 D CB 0.091 40.909 40.800 0.030 0.000 1.140 32 D HN 0.804 nan 8.370 nan 0.000 0.505 33 V N -2.431 117.498 119.914 0.024 0.000 3.111 33 V HA 0.381 4.501 4.120 0.000 0.000 0.343 33 V C 0.021 176.121 176.094 0.010 0.000 1.417 33 V CA -0.431 61.879 62.300 0.017 0.000 1.142 33 V CB -0.211 31.620 31.823 0.015 0.000 1.114 33 V HN 0.192 nan 8.190 nan 0.000 0.520 34 N N 1.954 120.662 118.700 0.013 0.000 2.214 34 N HA 0.650 5.390 4.740 0.000 0.000 0.214 34 N C 0.363 175.877 175.510 0.006 0.000 1.132 34 N CA 0.983 54.038 53.050 0.009 0.000 0.856 34 N CB 1.895 40.389 38.487 0.013 0.000 1.020 34 N HN 0.770 nan 8.380 nan 0.000 0.509 41 W N 1.839 123.145 121.300 0.009 0.000 2.170 41 W HA 0.079 4.739 4.660 0.000 0.000 0.342 41 W C 0.621 177.146 176.519 0.009 0.000 1.294 41 W CA 0.659 58.009 57.345 0.009 0.000 1.246 41 W CB 0.504 29.969 29.460 0.008 0.000 1.156 41 W HN 0.318 nan 8.180 nan 0.000 0.572 42 N N 2.585 120.770 118.700 -0.859 0.000 2.416 42 N HA -0.087 4.653 4.740 0.000 0.000 0.177 42 N C 1.807 177.127 175.510 -0.316 0.000 1.036 42 N CA 0.654 53.374 53.050 -0.549 0.000 0.901 42 N CB 0.169 38.286 38.487 -0.616 0.000 0.976 42 N HN 0.480 nan 8.380 nan 0.000 0.444 43 A N 0.824 123.501 122.820 -0.238 0.000 1.883 43 A HA -0.098 4.222 4.320 0.000 0.000 0.217 43 A C 2.322 179.981 177.584 0.125 0.000 1.186 43 A CA 1.343 53.465 52.037 0.143 0.000 0.624 43 A CB -0.588 18.716 19.000 0.507 0.000 0.822 43 A HN 0.093 nan 8.150 nan 0.000 0.444 44 V N -0.602 119.410 119.914 0.165 0.000 2.599 44 V HA -0.028 4.092 4.120 0.000 0.000 0.245 44 V C 2.298 178.432 176.094 0.067 0.000 1.046 44 V CA 1.038 63.405 62.300 0.111 0.000 1.065 44 V CB -0.382 31.517 31.823 0.127 0.000 0.703 44 V HN 0.549 nan 8.190 nan 0.000 0.464 45 L N -0.344 120.907 121.223 0.047 0.000 2.551 45 L HA -0.161 4.179 4.340 0.000 0.000 0.230 45 L C 2.128 178.996 176.870 -0.003 0.000 1.163 45 L CA 1.532 56.382 54.840 0.017 0.000 0.826 45 L CB -0.185 41.869 42.059 -0.008 0.000 0.943 45 L HN 0.369 nan 8.230 nan 0.000 0.452 46 K N -1.611 118.785 120.400 -0.008 0.000 2.443 46 K HA 0.110 4.430 4.320 0.000 0.000 0.200 46 K C 0.775 177.377 176.600 0.003 0.000 1.278 46 K CA -0.133 56.145 56.287 -0.016 0.000 0.925 46 K CB 0.402 32.874 32.500 -0.047 0.000 1.225 46 K HN -0.004 nan 8.250 nan 0.000 0.514 47 L N 2.958 124.192 121.223 0.017 0.000 2.862 47 L HA 0.039 4.380 4.340 0.000 0.000 0.240 47 L C 0.563 177.448 176.870 0.025 0.000 1.283 47 L CA 0.387 55.239 54.840 0.021 0.000 1.117 47 L CB -0.107 41.971 42.059 0.032 0.000 1.444 47 L HN 0.127 nan 8.230 nan 0.000 0.456 48 Q N -2.305 117.514 119.800 0.033 0.000 2.198 48 Q HA 0.212 4.552 4.340 0.000 0.000 0.209 48 Q C -0.154 175.880 176.000 0.056 0.000 0.848 48 Q CA -0.061 55.775 55.803 0.055 0.000 0.974 48 Q CB -0.007 28.783 28.738 0.087 0.000 1.115 48 Q HN 0.275 nan 8.270 nan 0.000 0.494 49 T N -0.400 114.167 114.554 0.022 0.000 2.963 49 T HA 0.615 4.965 4.350 0.000 0.000 0.343 49 T C 0.145 174.834 174.700 -0.017 0.000 1.146 49 T CA -0.644 61.463 62.100 0.011 0.000 1.016 49 T CB 0.743 69.615 68.868 0.007 0.000 1.046 49 T HN 0.386 nan 8.240 nan 0.000 0.496 50 L N 0.126 121.322 121.223 -0.045 0.000 4.413 50 L HA 0.371 4.711 4.340 0.000 0.000 0.460 50 L C -1.698 175.073 176.870 -0.165 0.000 0.873 50 L CA -0.561 54.226 54.840 -0.089 0.000 1.906 50 L CB -1.639 40.367 42.059 -0.087 0.000 2.273 50 L HN 0.342 nan 8.230 nan 0.000 0.603 51 P HA 0.255 nan 4.420 nan 0.000 0.212 51 P C 0.978 178.252 177.300 -0.042 0.000 1.171 51 P CA 1.105 64.081 63.100 -0.206 0.000 0.892 51 P CB 0.229 31.887 31.700 -0.070 0.000 0.769 52 R N -1.131 119.387 120.500 0.030 0.000 2.337 52 R HA -0.255 4.085 4.340 0.000 0.000 0.112 52 R C 1.357 177.656 176.300 -0.002 0.000 0.919 52 R CA 2.113 58.219 56.100 0.010 0.000 1.731 52 R CB -2.337 27.959 30.300 -0.008 0.000 0.491 52 R HN 0.175 nan 8.270 nan 0.000 0.693 53 D N -0.414 119.982 120.400 -0.006 0.000 2.403 53 D HA 0.021 4.661 4.640 0.000 0.000 0.227 53 D C 0.754 177.055 176.300 0.002 0.000 0.995 53 D CA 1.474 55.471 54.000 -0.006 0.000 0.928 53 D CB -0.022 40.776 40.800 -0.003 0.000 0.887 53 D HN 0.259 nan 8.370 nan 0.000 0.529 54 S N -1.458 114.252 115.700 0.017 0.000 2.847 54 S HA 0.182 4.652 4.470 0.000 0.000 0.254 54 S C 0.384 174.995 174.600 0.019 0.000 1.039 54 S CA -0.415 57.812 58.200 0.044 0.000 1.113 54 S CB 0.032 63.289 63.200 0.094 0.000 1.092 54 S HN 0.038 nan 8.310 nan 0.000 0.620 55 S N 3.066 118.713 115.700 -0.089 0.000 2.560 55 S HA 0.148 4.618 4.470 0.000 0.000 0.276 55 S C -1.439 172.981 174.600 -0.300 0.000 1.350 55 S CA -0.486 57.455 58.200 -0.433 0.000 1.024 55 S CB 0.764 63.754 63.200 -0.349 0.000 0.864 55 S HN 0.418 nan 8.310 nan 0.000 0.536 56 P HA 0.092 nan 4.420 nan 0.000 0.240 56 P C 0.563 177.789 177.300 -0.122 0.000 1.190 56 P CA 0.429 63.414 63.100 -0.190 0.000 0.781 56 P CB 0.107 31.690 31.700 -0.194 0.000 0.931 57 S N -0.033 115.588 115.700 -0.132 0.000 2.562 57 S HA 0.093 4.563 4.470 0.000 0.000 0.221 57 S C 1.264 175.825 174.600 -0.064 0.000 0.975 57 S CA 0.081 58.230 58.200 -0.085 0.000 0.918 57 S CB -0.439 62.712 63.200 -0.082 0.000 0.772 57 S HN 0.201 nan 8.310 nan 0.000 0.531 58 R N 2.223 122.682 120.500 -0.067 0.000 4.779 58 R HA 0.226 4.566 4.340 0.000 0.000 0.217 58 R C -0.315 175.961 176.300 -0.040 0.000 1.934 58 R CA 0.279 56.350 56.100 -0.048 0.000 1.623 58 R CB -0.279 29.995 30.300 -0.044 0.000 1.364 58 R HN 0.455 nan 8.270 nan 0.000 0.799 59 Q N 0.086 119.861 119.800 -0.041 0.000 2.331 59 Q HA 0.251 4.591 4.340 0.000 0.000 0.272 59 Q C 0.034 176.000 176.000 -0.057 0.000 1.062 59 Q CA -0.674 55.102 55.803 -0.045 0.000 0.806 59 Q CB 2.550 31.265 28.738 -0.038 0.000 1.312 59 Q HN -0.021 nan 8.270 nan 0.000 0.431 60 R N 1.659 122.111 120.500 -0.080 0.000 2.362 60 R HA 0.166 4.506 4.340 0.000 0.000 0.227 60 R C 0.248 176.423 176.300 -0.209 0.000 0.905 60 R CA 0.794 56.831 56.100 -0.104 0.000 1.067 60 R CB -0.178 30.077 30.300 -0.075 0.000 1.078 60 R HN 0.991 nan 8.270 nan 0.000 0.516 61 N N -0.469 118.092 118.700 -0.231 0.000 3.634 61 N HA -0.301 4.439 4.740 0.000 0.000 0.229 61 N C -1.224 173.968 175.510 -0.530 0.000 0.175 61 N CA 1.697 54.481 53.050 -0.442 0.000 3.570 61 N CB -0.584 37.418 38.487 -0.809 0.000 1.183 61 N HN 0.179 nan 8.380 nan 0.000 0.257 62 R N -0.070 120.029 120.500 -0.669 0.000 1.168 62 R HA -0.184 4.156 4.340 0.000 0.000 0.418 62 R C -0.220 175.868 176.300 -0.353 0.000 1.353 62 R CA 0.694 56.547 56.100 -0.412 0.000 1.272 62 R CB -1.469 28.717 30.300 -0.189 0.000 3.598 62 R HN 0.659 nan 8.270 nan 0.000 0.493 63 C N 2.528 121.738 119.300 -0.151 0.000 2.522 63 C HA -0.091 4.369 4.460 0.000 0.000 0.394 63 C C 2.145 177.157 174.990 0.036 0.000 1.359 63 C CA 0.761 59.812 59.018 0.055 0.000 1.667 63 C CB 0.088 27.881 27.740 0.088 0.000 2.595 63 C HN 0.919 nan 8.230 nan 0.000 0.604 64 R N 1.358 121.917 120.500 0.097 0.000 2.161 64 R HA 0.057 4.397 4.340 0.000 0.000 0.213 64 R C 1.944 178.274 176.300 0.050 0.000 1.055 64 R CA 1.516 57.656 56.100 0.068 0.000 0.996 64 R CB -0.093 30.261 30.300 0.091 0.000 0.901 64 R HN 0.850 nan 8.270 nan 0.000 0.456 65 Q N -1.692 118.143 119.800 0.059 0.000 2.189 65 Q HA 0.119 4.459 4.340 0.000 0.000 0.223 65 Q C 0.310 176.333 176.000 0.037 0.000 0.828 65 Q CA 0.837 56.667 55.803 0.046 0.000 0.967 65 Q CB 1.318 30.087 28.738 0.052 0.000 1.139 65 Q HN 0.364 nan 8.270 nan 0.000 0.497 66 T N -6.661 107.915 114.554 0.037 0.000 3.092 66 T HA 0.297 4.647 4.350 0.000 0.000 0.273 66 T C 1.142 175.852 174.700 0.016 0.000 0.898 66 T CA 0.319 62.436 62.100 0.028 0.000 0.868 66 T CB 0.512 69.401 68.868 0.035 0.000 1.228 66 T HN 0.245 nan 8.240 nan 0.000 0.555 67 G N 2.119 110.925 108.800 0.009 0.000 2.176 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 67 G C 0.022 174.913 174.900 -0.015 0.000 1.024 67 G CA 0.107 45.199 45.100 -0.012 0.000 0.755 67 G HN 0.703 nan 8.290 nan 0.000 0.507 68 R N 0.810 121.310 120.500 0.001 0.000 2.346 68 R HA 0.329 4.669 4.340 0.000 0.000 0.309 68 R C -1.767 174.546 176.300 0.022 0.000 1.119 68 R CA -1.651 54.462 56.100 0.021 0.000 1.112 68 R CB 1.241 31.567 30.300 0.044 0.000 1.132 68 R HN 0.280 nan 8.270 nan 0.000 0.538 69 P HA 0.014 nan 4.420 nan 0.000 0.327 69 P C -0.349 177.036 177.300 0.142 0.000 1.342 69 P CA 0.002 63.106 63.100 0.007 0.000 0.761 69 P CB 0.374 32.097 31.700 0.039 0.000 1.675 70 H N -2.845 116.235 119.070 0.016 0.000 2.968 70 H HA -0.160 4.396 4.556 0.000 0.000 0.301 70 H C 0.595 175.960 175.328 0.061 0.000 1.049 70 H CA 1.803 57.873 56.048 0.037 0.000 1.191 70 H CB -1.804 27.969 29.762 0.018 0.000 1.344 70 H HN 0.718 nan 8.280 nan 0.000 0.347 71 G N -0.651 108.253 108.800 0.173 0.000 2.532 71 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 71 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 71 G C -1.643 173.403 174.900 0.244 0.000 1.911 71 G CA -0.348 44.846 45.100 0.158 0.000 0.948 71 G HN 0.164 nan 8.290 nan 0.000 0.453 72 F N 1.828 121.786 119.950 0.014 0.000 2.719 72 F HA 0.775 5.302 4.527 0.000 0.000 0.309 72 F C -2.071 173.743 175.800 0.023 0.000 1.138 72 F CA -1.582 56.430 58.000 0.020 0.000 0.943 72 F CB 1.735 40.744 39.000 0.015 0.000 1.304 72 F HN 0.274 nan 8.300 nan 0.000 0.445 73 L N 5.471 126.194 121.223 -0.833 0.000 2.617 73 L HA 0.429 4.769 4.340 0.000 0.000 0.259 73 L C 0.501 176.845 176.870 -0.877 0.000 0.995 73 L CA -0.596 53.873 54.840 -0.618 0.000 0.899 73 L CB 1.790 43.724 42.059 -0.209 0.000 1.181 73 L HN 0.641 nan 8.230 nan 0.000 0.437 74 R N 0.093 120.021 120.500 -0.954 0.000 2.211 74 R HA -0.224 4.116 4.340 0.000 0.000 0.240 74 R C 1.806 177.980 176.300 -0.209 0.000 1.144 74 R CA 1.131 56.918 56.100 -0.522 0.000 0.992 74 R CB -0.221 30.003 30.300 -0.127 0.000 0.869 74 R HN 0.333 nan 8.270 nan 0.000 0.462 75 K N 0.929 121.243 120.400 -0.143 0.000 2.062 75 K HA -0.054 4.266 4.320 0.000 0.000 0.205 75 K C 0.606 177.114 176.600 -0.154 0.000 1.051 75 K CA 1.303 57.538 56.287 -0.087 0.000 0.941 75 K CB -0.023 32.489 32.500 0.019 0.000 0.719 75 K HN 0.140 nan 8.250 nan 0.000 0.440 76 F N 0.282 120.134 119.950 -0.162 0.000 2.713 76 F HA 0.301 4.828 4.527 0.000 0.000 0.294 76 F C 1.522 177.278 175.800 -0.075 0.000 1.152 76 F CA 0.145 58.085 58.000 -0.101 0.000 1.385 76 F CB 0.211 39.159 39.000 -0.086 0.000 0.981 76 F HN 0.293 nan 8.300 nan 0.000 0.514 77 G N -0.114 108.702 108.800 0.027 0.000 2.793 77 G HA2 -0.347 3.613 3.960 0.000 0.000 0.240 77 G HA3 -0.347 3.613 3.960 0.000 0.000 0.240 77 G C 0.934 176.030 174.900 0.327 0.000 1.022 77 G CA 1.407 46.592 45.100 0.141 0.000 0.711 77 G HN 0.263 nan 8.290 nan 0.000 0.578 78 L N -0.408 120.961 121.223 0.243 0.000 2.694 78 L HA 0.735 5.075 4.340 0.000 0.000 0.198 78 L C 1.370 178.432 176.870 0.320 0.000 1.903 78 L CA 0.766 55.766 54.840 0.266 0.000 2.945 78 L CB -0.358 41.799 42.059 0.164 0.000 2.882 78 L HN 0.654 nan 8.230 nan 0.000 0.702 79 S N -1.179 114.636 115.700 0.192 0.000 2.697 79 S HA 0.381 4.851 4.470 0.000 0.000 0.289 79 S C 0.338 174.982 174.600 0.074 0.000 1.149 79 S CA -0.750 57.547 58.200 0.162 0.000 0.850 79 S CB 1.982 65.270 63.200 0.146 0.000 1.151 79 S HN 0.526 nan 8.310 nan 0.000 0.491 80 R N -0.007 120.523 120.500 0.051 0.000 2.395 80 R HA 0.050 4.390 4.340 0.000 0.000 0.203 80 R C 0.480 176.786 176.300 0.009 0.000 1.076 80 R CA 1.215 57.319 56.100 0.007 0.000 1.059 80 R CB -1.041 29.265 30.300 0.009 0.000 0.860 80 R HN 0.789 nan 8.270 nan 0.000 0.476 81 I N -1.427 119.159 120.570 0.028 0.000 3.345 81 I HA 0.169 4.339 4.170 0.000 0.000 0.258 81 I C 1.414 177.548 176.117 0.029 0.000 1.134 81 I CA -0.290 61.025 61.300 0.025 0.000 1.457 81 I CB -0.249 37.769 38.000 0.031 0.000 1.425 81 I HN -0.184 nan 8.210 nan 0.000 0.461 82 K N 1.366 121.792 120.400 0.044 0.000 2.362 82 K HA 0.094 4.415 4.320 0.000 0.000 0.200 82 K C 1.745 178.378 176.600 0.055 0.000 1.046 82 K CA 0.717 57.035 56.287 0.050 0.000 0.952 82 K CB -0.362 32.176 32.500 0.064 0.000 0.753 82 K HN 0.174 nan 8.250 nan 0.000 0.466 83 V N -0.086 119.854 119.914 0.042 0.000 3.406 83 V HA -0.008 4.112 4.120 0.000 0.000 0.263 83 V C 2.151 178.236 176.094 -0.016 0.000 1.172 83 V CA 0.847 63.158 62.300 0.019 0.000 1.140 83 V CB -0.179 31.617 31.823 -0.044 0.000 0.784 83 V HN 0.237 nan 8.190 nan 0.000 0.467 84 R N 0.634 121.132 120.500 -0.004 0.000 2.046 84 R HA -0.030 4.310 4.340 0.000 0.000 0.223 84 R C 2.213 178.518 176.300 0.008 0.000 1.179 84 R CA 1.401 57.497 56.100 -0.007 0.000 0.952 84 R CB -0.269 30.029 30.300 -0.003 0.000 0.843 84 R HN 0.427 nan 8.270 nan 0.000 0.439 85 E N 0.179 120.388 120.200 0.016 0.000 2.085 85 E HA -0.207 4.143 4.350 0.000 0.000 0.194 85 E C 1.920 178.535 176.600 0.026 0.000 0.994 85 E CA 1.244 57.656 56.400 0.020 0.000 0.801 85 E CB -0.128 29.584 29.700 0.021 0.000 0.743 85 E HN 0.527 nan 8.360 nan 0.000 0.453 86 A N 1.402 124.243 122.820 0.035 0.000 1.902 86 A HA -0.124 4.196 4.320 0.000 0.000 0.217 86 A C 2.362 179.974 177.584 0.047 0.000 1.181 86 A CA 1.660 53.724 52.037 0.045 0.000 0.623 86 A CB -0.565 18.474 19.000 0.064 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.443 87 A N -1.497 121.349 122.820 0.043 0.000 2.178 87 A HA 0.005 4.325 4.320 0.000 0.000 0.218 87 A C 1.857 179.458 177.584 0.029 0.000 1.157 87 A CA 1.559 53.620 52.037 0.040 0.000 0.689 87 A CB -0.354 18.656 19.000 0.017 0.000 0.787 87 A HN 0.422 nan 8.150 nan 0.000 0.465 88 M N -1.359 118.255 119.600 0.024 0.000 2.441 88 M HA 0.167 4.647 4.480 0.000 0.000 0.244 88 M C 1.705 178.017 176.300 0.021 0.000 1.122 88 M CA 0.600 55.912 55.300 0.020 0.000 1.041 88 M CB -0.546 32.063 32.600 0.015 0.000 1.438 88 M HN 0.434 nan 8.290 nan 0.000 0.484 89 R N -0.414 120.100 120.500 0.024 0.000 2.121 89 R HA 0.305 4.645 4.340 0.000 0.000 0.206 89 R C 1.159 177.474 176.300 0.024 0.000 1.094 89 R CA 0.919 57.032 56.100 0.022 0.000 1.055 89 R CB 0.200 30.514 30.300 0.023 0.000 0.964 89 R HN 0.396 nan 8.270 nan 0.000 0.473 90 G N 1.549 110.368 108.800 0.031 0.000 2.145 90 G HA2 -0.161 3.799 3.960 0.000 0.000 0.145 90 G HA3 -0.161 3.799 3.960 0.000 0.000 0.145 90 G C 0.269 175.188 174.900 0.032 0.000 1.017 90 G CA -0.039 45.081 45.100 0.033 0.000 0.682 90 G HN 0.322 nan 8.290 nan 0.000 0.504 91 E N -0.238 119.982 120.200 0.034 0.000 2.510 91 E HA 0.019 4.369 4.350 0.000 0.000 0.202 91 E C 0.786 177.406 176.600 0.033 0.000 1.072 91 E CA 0.610 57.029 56.400 0.030 0.000 0.883 91 E CB 0.286 30.006 29.700 0.032 0.000 0.818 91 E HN 0.662 nan 8.360 nan 0.000 0.548 92 I N 2.768 123.367 120.570 0.047 0.000 2.468 92 I HA 0.213 4.383 4.170 0.000 0.000 0.284 92 I C -2.365 173.782 176.117 0.050 0.000 1.038 92 I CA -2.204 59.130 61.300 0.057 0.000 1.083 92 I CB 2.231 40.316 38.000 0.141 0.000 1.223 92 I HN -0.191 nan 8.210 nan 0.000 0.443 93 P HA 0.324 nan 4.420 nan 0.000 0.279 93 P C 0.644 177.956 177.300 0.020 0.000 1.252 93 P CA 0.127 63.236 63.100 0.015 0.000 0.811 93 P CB 1.814 33.512 31.700 -0.003 0.000 1.035 94 G N 0.690 109.502 108.800 0.021 0.000 2.284 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.247 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.247 94 G C -0.027 174.903 174.900 0.050 0.000 1.012 94 G CA -0.112 45.003 45.100 0.025 0.000 0.618 94 G HN 0.566 nan 8.290 nan 0.000 0.521 95 L N 1.891 123.158 121.223 0.073 0.000 2.397 95 L HA 0.518 4.858 4.340 0.000 0.000 0.263 95 L C 0.854 177.756 176.870 0.053 0.000 1.136 95 L CA 0.210 55.102 54.840 0.088 0.000 1.019 95 L CB 0.054 42.204 42.059 0.151 0.000 1.352 95 L HN 0.400 nan 8.230 nan 0.000 0.420 96 K N 2.423 122.846 120.400 0.038 0.000 2.836 96 K HA 0.366 4.686 4.320 0.000 0.000 0.300 96 K C -0.195 176.425 176.600 0.033 0.000 1.004 96 K CA -0.713 55.594 56.287 0.032 0.000 1.140 96 K CB 0.988 33.505 32.500 0.028 0.000 1.458 96 K HN 0.281 nan 8.250 nan 0.000 0.550 97 K N 1.065 121.488 120.400 0.038 0.000 2.293 97 K HA 0.290 4.610 4.320 0.000 0.000 0.267 97 K C -0.622 176.025 176.600 0.079 0.000 1.010 97 K CA -0.507 55.809 56.287 0.048 0.000 0.875 97 K CB 1.651 34.178 32.500 0.045 0.000 1.106 97 K HN 0.639 nan 8.250 nan 0.000 0.450 98 A N 2.366 125.240 122.820 0.090 0.000 2.609 98 A HA 0.130 4.450 4.320 0.000 0.000 0.235 98 A C -0.078 177.697 177.584 0.319 0.000 1.092 98 A CA 0.372 52.494 52.037 0.143 0.000 0.780 98 A CB 0.019 19.086 19.000 0.111 0.000 1.031 98 A HN 0.799 nan 8.150 nan 0.000 0.515 99 S N -0.626 115.392 115.700 0.531 0.000 2.551 99 S HA 0.514 4.984 4.470 0.000 0.000 0.325 99 S C -0.899 174.123 174.600 0.704 0.000 0.963 99 S CA -0.195 58.323 58.200 0.530 0.000 0.876 99 S CB -0.747 62.588 63.200 0.225 0.000 1.132 99 S HN 2.190 nan 8.310 nan 0.000 0.458 100 W N 0.000 121.298 121.300 -0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 100 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535