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 1prt_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 V N 2.234 122.136 119.914 -0.021 0.000 3.019 2 V HA 0.544 4.665 4.120 0.000 0.000 0.317 2 V C -1.345 174.707 176.094 -0.070 0.000 1.094 2 V CA -1.831 60.428 62.300 -0.069 0.000 1.000 2 V CB 2.136 33.893 31.823 -0.110 0.000 1.060 2 V HN 0.562 nan 8.190 nan 0.000 0.443 3 P HA -0.106 nan 4.420 nan 0.000 0.214 3 P C -0.526 176.825 177.300 0.084 0.000 1.163 3 P CA 1.865 64.960 63.100 -0.008 0.000 0.889 3 P CB 0.061 31.768 31.700 0.011 0.000 0.790 4 Y N -4.440 115.867 120.300 0.011 0.000 2.670 4 Y HA 0.532 5.082 4.550 0.001 0.000 0.334 4 Y C -0.651 175.255 175.900 0.009 0.000 1.185 4 Y CA -1.901 56.206 58.100 0.012 0.000 1.053 4 Y CB 0.312 38.775 38.460 0.005 0.000 1.298 4 Y HN -0.379 nan 8.280 nan 0.000 0.459 5 V N 3.425 123.460 119.914 0.203 0.000 2.509 5 V HA -0.021 4.099 4.120 0.000 0.000 0.297 5 V C 0.103 176.250 176.094 0.088 0.000 1.014 5 V CA 0.393 62.765 62.300 0.119 0.000 1.127 5 V CB -0.328 31.587 31.823 0.152 0.000 0.925 5 V HN 0.516 nan 8.190 nan 0.000 0.480 6 L N 6.048 127.253 121.223 -0.029 0.000 2.439 6 L HA 0.546 4.886 4.340 0.000 0.000 0.259 6 L C 0.056 176.830 176.870 -0.160 0.000 1.129 6 L CA 0.196 54.993 54.840 -0.072 0.000 0.803 6 L CB 1.664 43.665 42.059 -0.096 0.000 1.161 6 L HN 0.396 nan 8.230 nan 0.000 0.462 7 V N 2.657 122.443 119.914 -0.212 0.000 2.555 7 V HA 0.346 4.466 4.120 0.000 0.000 0.283 7 V C -0.464 175.490 176.094 -0.234 0.000 1.020 7 V CA -0.996 61.068 62.300 -0.392 0.000 0.883 7 V CB 1.312 32.793 31.823 -0.570 0.000 1.030 7 V HN 0.601 nan 8.190 nan 0.000 0.448 8 K N 2.510 122.802 120.400 -0.179 0.000 2.123 8 K HA 0.770 5.090 4.320 0.000 0.000 0.259 8 K C 0.114 176.650 176.600 -0.106 0.000 0.960 8 K CA -0.463 55.754 56.287 -0.117 0.000 0.872 8 K CB 2.506 34.950 32.500 -0.093 0.000 1.079 8 K HN 0.742 nan 8.250 nan 0.000 0.440 9 T N -2.212 112.296 114.554 -0.077 0.000 2.942 9 T HA 0.314 4.664 4.350 0.000 0.000 0.289 9 T C 0.219 174.895 174.700 -0.039 0.000 1.044 9 T CA -0.897 61.171 62.100 -0.053 0.000 1.023 9 T CB 0.890 69.731 68.868 -0.045 0.000 1.123 9 T HN 0.732 nan 8.240 nan 0.000 0.512 10 N N 0.460 119.144 118.700 -0.026 0.000 2.727 10 N HA -0.124 4.616 4.740 0.000 0.000 0.249 10 N C -0.597 174.903 175.510 -0.017 0.000 1.048 10 N CA 0.072 53.112 53.050 -0.016 0.000 0.714 10 N CB -0.717 37.763 38.487 -0.012 0.000 0.959 10 N HN 0.514 nan 8.380 nan 0.000 0.544 11 M N 0.952 120.534 119.600 -0.031 0.000 2.233 11 M HA 0.368 4.848 4.480 0.000 0.000 0.355 11 M C 0.314 176.604 176.300 -0.016 0.000 1.191 11 M CA -0.410 54.868 55.300 -0.036 0.000 1.101 11 M CB 1.462 34.010 32.600 -0.088 0.000 1.592 11 M HN -0.185 nan 8.290 nan 0.000 0.461 12 V N 3.745 123.669 119.914 0.016 0.000 2.487 12 V HA 0.374 4.494 4.120 0.000 0.000 0.298 12 V C -0.291 175.853 176.094 0.083 0.000 1.028 12 V CA -0.915 61.416 62.300 0.051 0.000 0.860 12 V CB 2.291 34.153 31.823 0.065 0.000 0.991 12 V HN 0.630 nan 8.190 nan 0.000 0.427 13 V N 5.224 125.205 119.914 0.111 0.000 2.479 13 V HA 0.144 4.264 4.120 0.000 0.000 0.281 13 V C 1.396 177.578 176.094 0.146 0.000 1.031 13 V CA 0.792 63.181 62.300 0.148 0.000 1.038 13 V CB 1.022 32.948 31.823 0.171 0.000 0.981 13 V HN 1.101 nan 8.190 nan 0.000 0.478 14 T N 0.022 114.626 114.554 0.084 0.000 3.022 14 T HA 0.222 4.572 4.350 0.000 0.000 0.250 14 T C 0.598 175.266 174.700 -0.054 0.000 1.060 14 T CA 0.414 62.567 62.100 0.089 0.000 1.013 14 T CB 0.409 69.341 68.868 0.107 0.000 0.982 14 T HN 0.654 nan 8.240 nan 0.000 0.508 15 S N 0.314 115.840 115.700 -0.290 0.000 2.543 15 S HA 0.624 5.094 4.470 0.000 0.000 0.274 15 S C -0.969 173.315 174.600 -0.527 0.000 1.149 15 S CA -0.329 57.642 58.200 -0.383 0.000 0.866 15 S CB 1.472 64.607 63.200 -0.109 0.000 1.111 15 S HN 0.780 nan 8.310 nan 0.000 0.457 16 V N 0.703 120.299 119.914 -0.530 0.000 3.182 16 V HA 1.138 5.258 4.120 0.000 0.000 0.311 16 V C 0.135 176.066 176.094 -0.271 0.000 1.221 16 V CA -0.293 61.754 62.300 -0.421 0.000 1.060 16 V CB 0.801 32.418 31.823 -0.343 0.000 1.164 16 V HN 2.035 nan 8.190 nan 0.000 0.466 17 A N 0.504 123.157 122.820 -0.278 0.000 2.522 17 A HA 0.809 5.129 4.320 0.000 0.000 0.291 17 A C -1.279 176.175 177.584 -0.217 0.000 1.039 17 A CA -0.674 51.253 52.037 -0.184 0.000 0.643 17 A CB 1.210 20.137 19.000 -0.123 0.000 1.310 17 A HN 1.028 nan 8.150 nan 0.000 0.436 18 M N 0.455 119.985 119.600 -0.117 0.000 2.550 18 M HA 0.654 5.135 4.480 0.000 0.000 0.292 18 M C -0.719 175.554 176.300 -0.045 0.000 1.221 18 M CA -0.555 54.672 55.300 -0.121 0.000 0.873 18 M CB 2.990 35.535 32.600 -0.092 0.000 1.727 18 M HN 0.872 nan 8.290 nan 0.000 0.459 19 K N -0.304 120.067 120.400 -0.049 0.000 2.685 19 K HA 0.667 4.988 4.320 0.000 0.000 0.290 19 K C -3.451 173.148 176.600 -0.000 0.000 1.018 19 K CA -1.578 54.712 56.287 0.005 0.000 0.860 19 K CB 1.294 33.832 32.500 0.065 0.000 1.498 19 K HN 0.184 nan 8.250 nan 0.000 0.390 20 P HA 0.071 nan 4.420 nan 0.000 0.276 20 P C -1.381 176.003 177.300 0.140 0.000 1.252 20 P CA -0.465 62.672 63.100 0.062 0.000 0.802 20 P CB 0.204 31.934 31.700 0.050 0.000 1.035 21 Y N 2.080 122.370 120.300 -0.018 0.000 2.504 21 Y HA 0.089 4.640 4.550 0.000 0.000 0.351 21 Y C 1.237 177.135 175.900 -0.004 0.000 0.988 21 Y CA -0.841 57.252 58.100 -0.011 0.000 1.239 21 Y CB -0.420 38.033 38.460 -0.011 0.000 1.128 21 Y HN 0.432 nan 8.280 nan 0.000 0.525 22 E N 2.775 123.107 120.200 0.220 0.000 2.132 22 E HA -0.279 4.071 4.350 0.000 0.000 0.218 22 E C 1.949 178.459 176.600 -0.151 0.000 1.058 22 E CA 2.947 59.359 56.400 0.021 0.000 0.882 22 E CB -0.569 29.166 29.700 0.058 0.000 0.774 22 E HN 0.567 nan 8.360 nan 0.000 0.467 23 V N -2.843 116.818 119.914 -0.421 0.000 2.951 23 V HA 0.088 4.208 4.120 0.000 0.000 0.255 23 V C 0.616 176.484 176.094 -0.377 0.000 1.088 23 V CA 0.973 63.021 62.300 -0.419 0.000 1.109 23 V CB -0.125 31.405 31.823 -0.487 0.000 0.724 23 V HN 0.099 nan 8.190 nan 0.000 0.471 24 T N 0.758 115.053 114.554 -0.433 0.000 2.912 24 T HA 0.529 4.879 4.350 0.000 0.000 0.299 24 T C -2.389 172.293 174.700 -0.030 0.000 1.052 24 T CA -0.742 61.248 62.100 -0.183 0.000 0.996 24 T CB 2.318 71.107 68.868 -0.131 0.000 1.070 24 T HN 0.002 nan 8.240 nan 0.000 0.465 25 P HA 0.041 nan 4.420 nan 0.000 0.220 25 P C 1.443 178.763 177.300 0.035 0.000 1.154 25 P CA 0.582 63.691 63.100 0.014 0.000 0.830 25 P CB -0.077 31.623 31.700 0.000 0.000 0.803 26 T N -1.993 112.582 114.554 0.035 0.000 3.163 26 T HA 0.099 4.450 4.350 0.000 0.000 0.260 26 T C 0.709 175.446 174.700 0.062 0.000 1.156 26 T CA 0.437 62.562 62.100 0.041 0.000 1.072 26 T CB -0.357 68.531 68.868 0.033 0.000 0.937 26 T HN 0.074 nan 8.240 nan 0.000 0.528 27 R N 0.437 120.997 120.500 0.099 0.000 2.799 27 R HA 0.777 5.118 4.340 0.000 0.000 0.270 27 R C -0.778 175.595 176.300 0.121 0.000 1.010 27 R CA -0.942 55.228 56.100 0.117 0.000 0.916 27 R CB 2.061 32.478 30.300 0.195 0.000 1.228 27 R HN 0.342 nan 8.270 nan 0.000 0.469 28 M N -0.341 119.276 119.600 0.028 0.000 2.683 28 M HA 0.564 5.044 4.480 0.000 0.000 0.274 28 M C -1.639 174.563 176.300 -0.162 0.000 1.272 28 M CA -1.079 54.211 55.300 -0.017 0.000 0.833 28 M CB 1.920 34.502 32.600 -0.031 0.000 1.708 28 M HN 0.276 nan 8.290 nan 0.000 0.463 29 L N 1.735 122.844 121.223 -0.190 0.000 2.325 29 L HA 0.790 5.130 4.340 0.000 0.000 0.278 29 L C -0.980 175.655 176.870 -0.391 0.000 1.023 29 L CA -1.246 53.402 54.840 -0.321 0.000 0.811 29 L CB 1.987 43.888 42.059 -0.263 0.000 1.249 29 L HN 0.562 nan 8.230 nan 0.000 0.431 30 V N 1.556 121.079 119.914 -0.652 0.000 2.448 30 V HA 0.470 4.590 4.120 0.000 0.000 0.295 30 V C -0.088 175.547 176.094 -0.766 0.000 1.025 30 V CA -0.345 61.524 62.300 -0.718 0.000 0.859 30 V CB 1.740 32.947 31.823 -1.026 0.000 0.988 30 V HN 0.909 nan 8.190 nan 0.000 0.431 31 c N 2.811 120.986 118.600 -0.708 0.000 3.028 31 c HA 1.076 5.646 4.570 0.000 0.000 0.338 31 c C 0.856 174.266 174.090 -1.132 0.000 1.366 31 c CA -0.057 55.666 56.329 -1.009 0.000 1.610 31 c CB 1.734 43.333 42.510 -1.519 0.000 2.063 31 c HN 1.118 nan 8.230 nan 0.000 0.463 32 G N -0.324 107.499 108.800 -1.629 0.000 2.578 32 G HA2 0.670 4.630 3.960 0.000 0.000 0.302 32 G HA3 0.670 4.630 3.960 0.000 0.000 0.302 32 G C -2.215 172.170 174.900 -0.859 0.000 1.243 32 G CA -0.169 44.157 45.100 -1.289 0.000 0.843 32 G HN 0.492 nan 8.290 nan 0.000 0.486 33 I N 0.870 121.342 120.570 -0.163 0.000 2.611 33 I HA 0.576 4.746 4.170 0.000 0.000 0.287 33 I C 0.011 176.374 176.117 0.410 0.000 1.184 33 I CA -0.746 60.673 61.300 0.199 0.000 1.054 33 I CB 0.983 39.057 38.000 0.124 0.000 1.257 33 I HN 0.867 nan 8.210 nan 0.000 0.435 34 A N 4.931 128.021 122.820 0.450 0.000 2.294 34 A HA 0.989 5.310 4.320 0.000 0.000 0.330 34 A C -0.428 177.235 177.584 0.131 0.000 1.133 34 A CA -0.461 51.694 52.037 0.196 0.000 0.836 34 A CB 1.640 20.605 19.000 -0.058 0.000 1.190 34 A HN 0.893 nan 8.150 nan 0.000 0.492 35 A N 1.237 124.107 122.820 0.083 0.000 2.375 35 A HA 0.614 4.934 4.320 0.000 0.000 0.295 35 A C -0.366 177.237 177.584 0.031 0.000 1.066 35 A CA -0.629 51.449 52.037 0.068 0.000 0.722 35 A CB 0.749 19.805 19.000 0.094 0.000 1.206 35 A HN 0.897 nan 8.150 nan 0.000 0.435 36 K N 2.776 123.181 120.400 0.008 0.000 2.322 36 K HA 0.427 4.748 4.320 0.000 0.000 0.283 36 K C -0.642 175.962 176.600 0.007 0.000 1.042 36 K CA -0.460 55.825 56.287 -0.004 0.000 0.958 36 K CB 0.168 32.656 32.500 -0.020 0.000 0.984 36 K HN 0.515 nan 8.250 nan 0.000 0.473 37 L N 4.027 125.254 121.223 0.008 0.000 2.483 37 L HA 0.115 4.455 4.340 0.000 0.000 0.276 37 L C 1.673 178.548 176.870 0.007 0.000 1.213 37 L CA 1.782 56.629 54.840 0.013 0.000 0.843 37 L CB 0.445 42.511 42.059 0.011 0.000 1.107 37 L HN 1.067 nan 8.230 nan 0.000 0.487 38 G N 1.126 109.933 108.800 0.011 0.000 2.900 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 38 G C 0.596 175.500 174.900 0.007 0.000 1.293 38 G CA 0.301 45.405 45.100 0.007 0.000 0.792 38 G HN 1.109 nan 8.290 nan 0.000 0.527 39 A N 1.189 124.010 122.820 0.002 0.000 2.587 39 A HA 0.573 4.893 4.320 0.000 0.000 0.233 39 A C 1.094 178.683 177.584 0.008 0.000 1.049 39 A CA 1.534 53.569 52.037 -0.003 0.000 0.754 39 A CB -0.043 18.947 19.000 -0.018 0.000 0.977 39 A HN 2.291 nan 8.150 nan 0.000 0.509 40 A N 1.531 124.355 122.820 0.007 0.000 2.332 40 A HA 0.569 4.889 4.320 0.000 0.000 0.258 40 A C 1.584 179.189 177.584 0.035 0.000 1.087 40 A CA 0.213 52.262 52.037 0.020 0.000 0.802 40 A CB -0.086 18.924 19.000 0.016 0.000 1.042 40 A HN 2.146 nan 8.150 nan 0.000 0.489 41 A N 0.762 123.617 122.820 0.059 0.000 2.032 41 A HA -0.115 4.205 4.320 0.000 0.000 0.221 41 A C 2.279 179.944 177.584 0.134 0.000 1.165 41 A CA 2.538 54.639 52.037 0.107 0.000 0.645 41 A CB -0.985 18.066 19.000 0.086 0.000 0.807 41 A HN 1.511 nan 8.150 nan 0.000 0.453 42 S N -0.754 114.989 115.700 0.072 0.000 2.395 42 S HA 0.032 4.502 4.470 0.000 0.000 0.225 42 S C 1.235 175.842 174.600 0.012 0.000 1.027 42 S CA 0.603 58.837 58.200 0.057 0.000 0.965 42 S CB -0.765 62.455 63.200 0.033 0.000 0.812 42 S HN 0.479 nan 8.310 nan 0.000 0.482 43 S N 3.345 119.034 115.700 -0.018 0.000 2.563 43 S HA 0.146 4.616 4.470 0.000 0.000 0.294 43 S C -1.753 172.747 174.600 -0.167 0.000 1.279 43 S CA -1.073 57.089 58.200 -0.063 0.000 1.069 43 S CB 0.635 63.805 63.200 -0.049 0.000 0.828 43 S HN 0.137 nan 8.310 nan 0.000 0.497 44 P HA 0.001 nan 4.420 nan 0.000 0.226 44 P C 0.419 177.551 177.300 -0.280 0.000 1.153 44 P CA 0.651 63.606 63.100 -0.242 0.000 0.777 44 P CB 0.125 31.758 31.700 -0.111 0.000 0.794 45 D N -0.920 119.373 120.400 -0.179 0.000 2.347 45 D HA 0.039 4.679 4.640 0.000 0.000 0.215 45 D C 1.790 178.018 176.300 -0.119 0.000 0.976 45 D CA 0.502 54.431 54.000 -0.120 0.000 0.884 45 D CB -0.288 40.470 40.800 -0.070 0.000 0.915 45 D HN 0.075 nan 8.370 nan 0.000 0.526 46 A N 0.927 123.630 122.820 -0.195 0.000 2.172 46 A HA -0.101 4.219 4.320 0.000 0.000 0.216 46 A C 0.523 178.135 177.584 0.047 0.000 1.154 46 A CA 0.771 52.769 52.037 -0.066 0.000 0.701 46 A CB -0.338 18.666 19.000 0.008 0.000 0.789 46 A HN 0.376 nan 8.150 nan 0.000 0.465 47 H N -2.326 116.775 119.070 0.051 0.000 2.888 47 H HA 0.349 4.905 4.556 0.001 0.000 0.280 47 H C -1.786 173.598 175.328 0.093 0.000 1.431 47 H CA -0.716 55.376 56.048 0.073 0.000 1.573 47 H CB -1.029 28.771 29.762 0.064 0.000 1.924 47 H HN -0.085 nan 8.280 nan 0.000 0.645 48 V N 4.466 124.475 119.914 0.158 0.000 2.353 48 V HA 0.224 4.344 4.120 0.000 0.000 0.264 48 V C -1.942 174.333 176.094 0.302 0.000 1.049 48 V CA -1.372 61.028 62.300 0.167 0.000 0.896 48 V CB 1.168 33.051 31.823 0.100 0.000 1.025 48 V HN 0.509 nan 8.190 nan 0.000 0.475 49 P HA 0.343 nan 4.420 nan 0.000 0.281 49 P C -1.013 176.436 177.300 0.248 0.000 1.252 49 P CA -0.001 63.235 63.100 0.227 0.000 0.778 49 P CB 0.873 32.739 31.700 0.276 0.000 0.895 50 F N 1.621 121.552 119.950 -0.032 0.000 2.654 50 F HA 0.857 5.384 4.527 0.000 0.000 0.334 50 F C -0.901 174.845 175.800 -0.090 0.000 1.078 50 F CA -1.337 56.651 58.000 -0.020 0.000 0.986 50 F CB 0.743 39.750 39.000 0.012 0.000 1.362 50 F HN 0.283 nan 8.300 nan 0.000 0.498 51 c N 0.684 119.344 118.600 0.101 0.000 3.307 51 c HA 0.785 5.356 4.570 0.000 0.000 0.333 51 c C -1.529 172.670 174.090 0.181 0.000 1.291 51 c CA -1.054 55.229 56.329 -0.078 0.000 1.273 51 c CB 1.296 43.690 42.510 -0.195 0.000 1.580 51 c HN 0.906 nan 8.230 nan 0.000 0.481 52 F N -0.257 119.628 119.950 -0.108 0.000 2.608 52 F HA 0.760 5.287 4.527 0.000 0.000 0.309 52 F C 0.120 175.835 175.800 -0.141 0.000 1.103 52 F CA -0.720 57.227 58.000 -0.087 0.000 0.954 52 F CB 0.336 39.324 39.000 -0.019 0.000 1.267 52 F HN 0.796 nan 8.300 nan 0.000 0.444 53 G N 1.444 110.208 108.800 -0.061 0.000 2.594 53 G HA2 0.435 4.395 3.960 0.000 0.000 0.243 53 G HA3 0.435 4.395 3.960 0.000 0.000 0.243 53 G C -1.418 173.448 174.900 -0.057 0.000 1.229 53 G CA -0.727 44.271 45.100 -0.170 0.000 0.843 53 G HN 0.984 nan 8.290 nan 0.000 0.578 54 K N 0.582 120.931 120.400 -0.084 0.000 2.507 54 K HA 0.258 4.578 4.320 0.000 0.000 0.251 54 K C -1.550 175.050 176.600 -0.001 0.000 0.943 54 K CA -0.772 55.499 56.287 -0.026 0.000 0.794 54 K CB 1.855 34.309 32.500 -0.078 0.000 1.188 54 K HN 0.409 nan 8.250 nan 0.000 0.428 55 D N 4.592 125.008 120.400 0.025 0.000 2.339 55 D HA 0.083 4.724 4.640 0.000 0.000 0.256 55 D C 0.843 177.158 176.300 0.024 0.000 1.214 55 D CA -0.056 53.963 54.000 0.032 0.000 0.877 55 D CB 0.872 41.693 40.800 0.035 0.000 1.111 55 D HN 0.590 nan 8.370 nan 0.000 0.478 56 L N 3.368 124.606 121.223 0.025 0.000 2.478 56 L HA 0.006 4.347 4.340 0.000 0.000 0.223 56 L C 1.986 178.867 176.870 0.018 0.000 1.140 56 L CA 0.523 55.374 54.840 0.018 0.000 0.842 56 L CB -0.059 42.012 42.059 0.018 0.000 0.953 56 L HN 0.350 nan 8.230 nan 0.000 0.452 57 K N 0.231 120.644 120.400 0.021 0.000 2.432 57 K HA -0.018 4.302 4.320 0.000 0.000 0.196 57 K C 0.887 177.497 176.600 0.016 0.000 1.038 57 K CA 0.270 56.568 56.287 0.018 0.000 0.986 57 K CB 0.178 32.689 32.500 0.019 0.000 0.782 57 K HN 0.092 nan 8.250 nan 0.000 0.485 58 R N 1.946 122.456 120.500 0.018 0.000 2.352 58 R HA 0.208 4.548 4.340 0.000 0.000 0.304 58 R C -2.820 173.490 176.300 0.017 0.000 1.104 58 R CA -1.898 54.212 56.100 0.017 0.000 0.991 58 R CB 0.899 31.211 30.300 0.020 0.000 1.140 58 R HN -0.177 nan 8.270 nan 0.000 0.540 59 P HA 0.284 nan 4.420 nan 0.000 0.267 59 P C -0.252 177.057 177.300 0.015 0.000 1.205 59 P CA 0.237 63.345 63.100 0.013 0.000 0.765 59 P CB 1.373 33.079 31.700 0.011 0.000 0.828 60 G N 1.168 109.978 108.800 0.016 0.000 2.315 60 G HA2 0.149 4.110 3.960 0.000 0.000 0.296 60 G HA3 0.149 4.110 3.960 0.000 0.000 0.296 60 G C -1.304 173.612 174.900 0.026 0.000 1.289 60 G CA -0.743 44.369 45.100 0.019 0.000 0.996 60 G HN 0.404 nan 8.290 nan 0.000 0.487 61 S N 0.156 115.875 115.700 0.031 0.000 2.449 61 S HA 0.718 5.188 4.470 0.000 0.000 0.310 61 S C 0.555 175.186 174.600 0.053 0.000 1.096 61 S CA 0.185 58.412 58.200 0.045 0.000 1.095 61 S CB 1.348 64.577 63.200 0.047 0.000 1.007 61 S HN 1.632 nan 8.310 nan 0.000 0.474 62 S N 3.450 119.196 115.700 0.076 0.000 2.593 62 S HA 0.262 4.732 4.470 0.000 0.000 0.269 62 S C -2.079 172.558 174.600 0.063 0.000 1.334 62 S CA -0.913 57.332 58.200 0.076 0.000 1.015 62 S CB 0.197 63.468 63.200 0.117 0.000 0.912 62 S HN 0.340 nan 8.310 nan 0.000 0.541 63 P HA -0.118 nan 4.420 nan 0.000 0.217 63 P C 1.416 178.709 177.300 -0.012 0.000 1.148 63 P CA 1.509 64.610 63.100 0.002 0.000 0.828 63 P CB -0.030 31.658 31.700 -0.020 0.000 0.783 64 M N -1.475 118.105 119.600 -0.033 0.000 2.254 64 M HA -0.136 4.344 4.480 0.000 0.000 0.265 64 M C 2.000 178.319 176.300 0.032 0.000 1.066 64 M CA 1.553 56.770 55.300 -0.138 0.000 1.123 64 M CB -0.551 31.768 32.600 -0.468 0.000 1.388 64 M HN 0.011 nan 8.290 nan 0.000 0.425 65 E N -0.113 120.206 120.200 0.199 0.000 2.028 65 E HA -0.159 4.191 4.350 0.000 0.000 0.191 65 E C 2.005 178.694 176.600 0.149 0.000 0.988 65 E CA 1.390 57.943 56.400 0.254 0.000 0.799 65 E CB -0.019 29.793 29.700 0.187 0.000 0.755 65 E HN 0.253 nan 8.360 nan 0.000 0.447 66 V N 1.646 121.616 119.914 0.094 0.000 2.252 66 V HA -0.351 3.769 4.120 0.000 0.000 0.249 66 V C 2.434 178.566 176.094 0.062 0.000 1.056 66 V CA 2.229 64.568 62.300 0.065 0.000 1.022 66 V CB -0.521 31.326 31.823 0.040 0.000 0.641 66 V HN 0.379 nan 8.190 nan 0.000 0.445 67 M N -0.491 119.134 119.600 0.043 0.000 2.086 67 M HA -0.173 4.308 4.480 0.000 0.000 0.261 67 M C 2.179 178.520 176.300 0.068 0.000 1.067 67 M CA 2.023 57.341 55.300 0.030 0.000 1.116 67 M CB -0.255 32.336 32.600 -0.015 0.000 1.348 67 M HN 0.368 nan 8.290 nan 0.000 0.407 68 L N 0.664 121.946 121.223 0.098 0.000 2.043 68 L HA -0.234 4.106 4.340 0.000 0.000 0.212 68 L C 2.325 179.326 176.870 0.218 0.000 1.075 68 L CA 1.996 56.938 54.840 0.171 0.000 0.752 68 L CB -0.806 41.417 42.059 0.273 0.000 0.891 68 L HN 0.294 nan 8.230 nan 0.000 0.432 69 R N -0.790 119.823 120.500 0.188 0.000 2.070 69 R HA -0.090 4.250 4.340 0.000 0.000 0.232 69 R C 2.310 178.697 176.300 0.143 0.000 1.138 69 R CA 1.686 57.902 56.100 0.193 0.000 0.936 69 R CB -0.763 29.614 30.300 0.129 0.000 0.839 69 R HN 0.535 nan 8.270 nan 0.000 0.429 70 A N 0.255 123.129 122.820 0.090 0.000 1.873 70 A HA -0.210 4.110 4.320 0.000 0.000 0.218 70 A C 2.287 179.908 177.584 0.061 0.000 1.193 70 A CA 2.296 54.364 52.037 0.053 0.000 0.629 70 A CB -1.166 17.855 19.000 0.035 0.000 0.826 70 A HN 0.330 nan 8.150 nan 0.000 0.447 71 V N -3.334 116.634 119.914 0.090 0.000 2.427 71 V HA -0.178 3.942 4.120 0.000 0.000 0.248 71 V C 2.273 178.467 176.094 0.165 0.000 1.051 71 V CA 2.062 64.421 62.300 0.098 0.000 1.048 71 V CB -1.290 30.580 31.823 0.078 0.000 0.666 71 V HN 0.445 nan 8.190 nan 0.000 0.456 72 F N 1.063 121.043 119.950 0.049 0.000 2.075 72 F HA -0.092 4.435 4.527 0.001 0.000 0.297 72 F C 2.336 178.162 175.800 0.043 0.000 1.113 72 F CA 2.087 60.123 58.000 0.060 0.000 1.218 72 F CB -0.626 38.419 39.000 0.075 0.000 0.984 72 F HN 0.055 nan 8.300 nan 0.000 0.472 73 M N 0.217 119.682 119.600 -0.225 0.000 2.080 73 M HA -0.191 4.290 4.480 0.000 0.000 0.260 73 M C 1.952 178.152 176.300 -0.167 0.000 1.068 73 M CA 1.552 56.647 55.300 -0.341 0.000 1.109 73 M CB -1.394 31.091 32.600 -0.192 0.000 1.342 73 M HN 0.229 nan 8.290 nan 0.000 0.405 74 Q N -0.074 119.690 119.800 -0.059 0.000 2.451 74 Q HA -0.000 4.340 4.340 0.000 0.000 0.206 74 Q C 0.144 176.149 176.000 0.008 0.000 0.947 74 Q CA 0.193 55.982 55.803 -0.022 0.000 0.937 74 Q CB 0.051 28.785 28.738 -0.005 0.000 1.025 74 Q HN 0.459 nan 8.270 nan 0.000 0.511 75 Q N 0.607 120.433 119.800 0.043 0.000 2.468 75 Q HA -0.173 4.167 4.340 0.000 0.000 0.289 75 Q C -0.680 175.355 176.000 0.058 0.000 1.299 75 Q CA 0.637 56.486 55.803 0.076 0.000 0.838 75 Q CB -1.087 27.684 28.738 0.054 0.000 1.195 75 Q HN 0.305 nan 8.270 nan 0.000 0.456 76 R N 1.529 122.063 120.500 0.057 0.000 2.298 76 R HA 0.311 4.651 4.340 0.000 0.000 0.310 76 R C -1.924 174.395 176.300 0.033 0.000 1.068 76 R CA -1.699 54.423 56.100 0.037 0.000 0.957 76 R CB 0.342 30.660 30.300 0.030 0.000 1.003 76 R HN 0.085 nan 8.270 nan 0.000 0.454 77 P HA 0.166 nan 4.420 nan 0.000 0.276 77 P C -0.483 176.817 177.300 -0.001 0.000 1.230 77 P CA 0.055 63.161 63.100 0.010 0.000 0.776 77 P CB 0.922 32.627 31.700 0.009 0.000 0.888 78 L N 2.481 123.694 121.223 -0.017 0.000 2.256 78 L HA 0.656 4.997 4.340 0.000 0.000 0.261 78 L C 0.620 177.473 176.870 -0.029 0.000 1.022 78 L CA -1.167 53.656 54.840 -0.028 0.000 0.828 78 L CB 2.040 44.062 42.059 -0.061 0.000 1.374 78 L HN 0.308 nan 8.230 nan 0.000 0.436 79 R N 1.548 122.043 120.500 -0.008 0.000 2.435 79 R HA 0.665 5.006 4.340 0.000 0.000 0.308 79 R C -1.573 174.766 176.300 0.065 0.000 0.975 79 R CA -0.366 55.742 56.100 0.015 0.000 0.867 79 R CB 1.155 31.491 30.300 0.061 0.000 1.171 79 R HN 0.632 nan 8.270 nan 0.000 0.470 80 M N 4.107 123.711 119.600 0.007 0.000 2.535 80 M HA 0.458 4.938 4.480 0.000 0.000 0.314 80 M C -1.155 175.210 176.300 0.108 0.000 1.153 80 M CA -0.828 54.514 55.300 0.070 0.000 0.924 80 M CB 1.997 34.523 32.600 -0.123 0.000 1.710 80 M HN 0.279 nan 8.290 nan 0.000 0.451 81 F N 3.429 123.322 119.950 -0.096 0.000 2.303 81 F HA 0.524 5.051 4.527 0.000 0.000 0.368 81 F C -0.414 175.355 175.800 -0.053 0.000 1.105 81 F CA -0.695 57.270 58.000 -0.058 0.000 1.153 81 F CB 0.201 39.175 39.000 -0.045 0.000 1.362 81 F HN 0.371 nan 8.300 nan 0.000 0.511 82 L N 2.262 123.523 121.223 0.064 0.000 2.360 82 L HA 0.910 5.250 4.340 0.000 0.000 0.271 82 L C 0.785 177.678 176.870 0.040 0.000 1.057 82 L CA -0.706 54.162 54.840 0.046 0.000 0.803 82 L CB 1.188 43.254 42.059 0.012 0.000 1.207 82 L HN 0.746 nan 8.230 nan 0.000 0.445 83 G N 1.475 110.301 108.800 0.043 0.000 2.728 83 G HA2 -0.151 3.810 3.960 0.000 0.000 0.294 83 G HA3 -0.151 3.810 3.960 0.000 0.000 0.294 83 G C -2.259 172.672 174.900 0.051 0.000 1.342 83 G CA -0.234 44.881 45.100 0.026 0.000 0.866 83 G HN 0.526 nan 8.290 nan 0.000 0.534 84 P HA 0.037 nan 4.420 nan 0.000 0.222 84 P C 0.847 178.157 177.300 0.017 0.000 1.153 84 P CA 0.853 63.963 63.100 0.017 0.000 0.798 84 P CB 0.128 31.851 31.700 0.038 0.000 0.796 85 K N 0.491 120.914 120.400 0.038 0.000 2.344 85 K HA 0.081 4.401 4.320 0.000 0.000 0.260 85 K C 0.522 177.151 176.600 0.048 0.000 0.988 85 K CA 0.637 56.952 56.287 0.046 0.000 0.909 85 K CB 0.138 32.674 32.500 0.059 0.000 0.968 85 K HN 0.177 nan 8.250 nan 0.000 0.505 86 Q N 1.285 121.118 119.800 0.056 0.000 2.305 86 Q HA 0.404 4.745 4.340 0.000 0.000 0.271 86 Q C -1.210 174.837 176.000 0.078 0.000 1.046 86 Q CA -0.536 55.304 55.803 0.061 0.000 0.798 86 Q CB 1.841 30.608 28.738 0.049 0.000 1.286 86 Q HN 0.354 nan 8.270 nan 0.000 0.435 87 L N 0.687 121.958 121.223 0.081 0.000 2.319 87 L HA 0.624 4.964 4.340 0.000 0.000 0.267 87 L C -0.192 176.743 176.870 0.107 0.000 1.011 87 L CA -0.871 54.027 54.840 0.096 0.000 0.818 87 L CB 2.213 44.294 42.059 0.037 0.000 1.316 87 L HN 0.526 nan 8.230 nan 0.000 0.432 88 T N 0.976 115.603 114.554 0.122 0.000 2.771 88 T HA 0.489 4.840 4.350 0.000 0.000 0.291 88 T C -0.855 173.941 174.700 0.160 0.000 0.954 88 T CA -0.141 62.026 62.100 0.111 0.000 1.045 88 T CB 0.641 69.555 68.868 0.077 0.000 0.917 88 T HN 0.314 nan 8.240 nan 0.000 0.484 89 F N 2.638 122.574 119.950 -0.023 0.000 2.573 89 F HA 0.443 4.970 4.527 0.000 0.000 0.316 89 F C -0.150 175.623 175.800 -0.044 0.000 1.148 89 F CA -1.133 56.836 58.000 -0.051 0.000 0.940 89 F CB 1.276 40.222 39.000 -0.089 0.000 1.214 89 F HN 0.498 nan 8.300 nan 0.000 0.448 90 E N 4.190 123.925 120.200 -0.775 0.000 2.360 90 E HA -0.195 4.155 4.350 0.000 0.000 0.238 90 E C 1.176 177.567 176.600 -0.349 0.000 1.186 90 E CA 1.491 57.480 56.400 -0.684 0.000 0.719 90 E CB -1.431 27.661 29.700 -1.013 0.000 1.236 90 E HN 1.485 nan 8.360 nan 0.000 0.386 91 G N -1.184 107.495 108.800 -0.201 0.000 2.245 91 G HA2 -0.398 3.563 3.960 0.000 0.000 0.264 91 G HA3 -0.398 3.563 3.960 0.000 0.000 0.264 91 G C 0.432 175.289 174.900 -0.072 0.000 0.985 91 G CA 1.082 46.116 45.100 -0.110 0.000 0.625 91 G HN 0.392 nan 8.290 nan 0.000 0.536 92 K N 1.123 121.474 120.400 -0.082 0.000 2.258 92 K HA 0.600 4.920 4.320 0.000 0.000 0.236 92 K C -2.482 174.134 176.600 0.027 0.000 1.008 92 K CA -2.011 54.262 56.287 -0.024 0.000 0.869 92 K CB 2.331 34.817 32.500 -0.024 0.000 1.171 92 K HN 0.042 nan 8.250 nan 0.000 0.447 93 P HA 0.200 nan 4.420 nan 0.000 0.276 93 P C -1.456 175.906 177.300 0.103 0.000 1.244 93 P CA -0.372 62.769 63.100 0.069 0.000 0.801 93 P CB 1.212 32.942 31.700 0.050 0.000 1.006 94 A N 2.073 124.960 122.820 0.113 0.000 2.549 94 A HA 0.560 4.881 4.320 0.000 0.000 0.297 94 A C -0.737 176.909 177.584 0.104 0.000 1.061 94 A CA -0.839 51.276 52.037 0.130 0.000 0.690 94 A CB 0.880 19.976 19.000 0.159 0.000 1.287 94 A HN 0.438 nan 8.150 nan 0.000 0.402 95 L N 1.908 123.202 121.223 0.118 0.000 2.360 95 L HA 0.238 4.579 4.340 0.000 0.000 0.276 95 L C 0.931 177.880 176.870 0.130 0.000 1.121 95 L CA -0.117 54.785 54.840 0.102 0.000 0.845 95 L CB 0.810 42.920 42.059 0.085 0.000 1.143 95 L HN 0.856 nan 8.230 nan 0.000 0.452 96 E N 4.047 124.307 120.200 0.100 0.000 2.415 96 E HA 0.045 4.395 4.350 0.000 0.000 0.263 96 E C -0.819 175.857 176.600 0.127 0.000 0.995 96 E CA -0.319 56.148 56.400 0.112 0.000 0.915 96 E CB 0.777 30.523 29.700 0.078 0.000 0.951 96 E HN 0.460 nan 8.360 nan 0.000 0.449 97 L N 7.478 128.804 121.223 0.172 0.000 2.260 97 L HA 0.206 4.546 4.340 0.000 0.000 0.289 97 L C 0.835 177.709 176.870 0.005 0.000 1.057 97 L CA -0.158 54.735 54.840 0.089 0.000 0.811 97 L CB 0.641 42.762 42.059 0.103 0.000 1.184 97 L HN 0.718 nan 8.230 nan 0.000 0.429 98 I N 1.717 122.286 120.570 -0.002 0.000 4.057 98 I HA 0.356 4.527 4.170 0.000 0.000 0.334 98 I C 0.357 176.399 176.117 -0.126 0.000 1.308 98 I CA -0.221 61.054 61.300 -0.041 0.000 1.125 98 I CB 0.266 38.269 38.000 0.005 0.000 1.034 98 I HN 0.633 nan 8.210 nan 0.000 0.401 99 R N 2.431 122.841 120.500 -0.150 0.000 3.197 99 R HA 0.509 4.850 4.340 0.000 0.000 0.261 99 R C -1.989 174.205 176.300 -0.176 0.000 1.015 99 R CA -0.552 55.397 56.100 -0.252 0.000 0.949 99 R CB 1.259 31.284 30.300 -0.460 0.000 1.256 99 R HN 0.365 nan 8.270 nan 0.000 0.514 100 M N 1.681 121.173 119.600 -0.180 0.000 2.470 100 M HA 0.691 5.171 4.480 0.000 0.000 0.285 100 M C -1.749 174.499 176.300 -0.086 0.000 1.213 100 M CA -0.997 54.249 55.300 -0.090 0.000 0.901 100 M CB 2.668 35.185 32.600 -0.138 0.000 1.718 100 M HN 0.175 nan 8.290 nan 0.000 0.469 101 V N 0.787 120.687 119.914 -0.023 0.000 2.808 101 V HA 0.407 4.527 4.120 0.000 0.000 0.308 101 V C -0.456 175.635 176.094 -0.005 0.000 1.099 101 V CA -0.590 61.696 62.300 -0.022 0.000 0.920 101 V CB 1.910 33.729 31.823 -0.006 0.000 1.014 101 V HN 1.015 nan 8.190 nan 0.000 0.425 102 E N 1.676 121.869 120.200 -0.012 0.000 2.415 102 E HA 0.119 4.469 4.350 0.000 0.000 0.262 102 E C -0.622 175.979 176.600 0.002 0.000 1.038 102 E CA -0.321 56.076 56.400 -0.006 0.000 0.921 102 E CB 0.744 30.441 29.700 -0.005 0.000 0.950 102 E HN 0.795 nan 8.360 nan 0.000 0.438 103 c N 3.158 121.759 118.600 0.002 0.000 2.527 103 c HA 0.109 4.680 4.570 0.000 0.000 0.396 103 c C 1.661 175.753 174.090 0.003 0.000 1.289 103 c CA -0.302 56.029 56.329 0.004 0.000 2.047 103 c CB 0.816 43.327 42.510 0.002 0.000 2.568 103 c HN 0.859 nan 8.230 nan 0.000 0.573 104 S N 1.539 117.241 115.700 0.004 0.000 2.444 104 S HA 0.412 4.882 4.470 0.000 0.000 0.223 104 S C 0.667 175.269 174.600 0.002 0.000 1.054 104 S CA 0.914 59.116 58.200 0.003 0.000 0.947 104 S CB 0.007 63.209 63.200 0.003 0.000 0.850 104 S HN 1.061 nan 8.310 nan 0.000 0.527 105 G N 0.302 109.103 108.800 0.002 0.000 2.606 105 G HA2 0.372 4.332 3.960 0.000 0.000 0.300 105 G HA3 0.372 4.332 3.960 0.000 0.000 0.300 105 G C -0.213 174.687 174.900 0.000 0.000 1.360 105 G CA -0.086 45.015 45.100 0.001 0.000 0.783 105 G HN 0.264 nan 8.290 nan 0.000 0.484 106 K N -0.337 120.063 120.400 -0.001 0.000 2.360 106 K HA -0.094 4.227 4.320 0.000 0.000 0.201 106 K C 1.758 178.356 176.600 -0.003 0.000 1.046 106 K CA 1.547 57.833 56.287 -0.002 0.000 0.945 106 K CB -0.005 32.493 32.500 -0.002 0.000 0.750 106 K HN 0.305 nan 8.250 nan 0.000 0.464 107 Q N 2.196 121.995 119.800 -0.001 0.000 1.948 107 Q HA -0.195 4.146 4.340 0.000 0.000 0.205 107 Q C 1.945 177.945 176.000 0.000 0.000 0.992 107 Q CA 2.261 58.064 55.803 -0.001 0.000 0.849 107 Q CB -0.612 28.126 28.738 0.001 0.000 0.918 107 Q HN 0.760 nan 8.270 nan 0.000 0.421 108 D N -0.900 119.502 120.400 0.003 0.000 2.317 108 D HA -0.072 4.568 4.640 0.000 0.000 0.211 108 D C 0.227 176.530 176.300 0.005 0.000 0.966 108 D CA 0.212 54.217 54.000 0.008 0.000 0.876 108 D CB -0.070 40.739 40.800 0.014 0.000 0.927 108 D HN 0.059 nan 8.370 nan 0.000 0.519 109 c N 1.980 120.580 118.600 -0.001 0.000 3.002 109 c HA 0.435 5.006 4.570 0.000 0.000 0.248 109 c C -2.443 171.641 174.090 -0.010 0.000 1.153 109 c CA -1.239 55.086 56.329 -0.007 0.000 1.502 109 c CB 0.555 43.062 42.510 -0.004 0.000 1.805 109 c HN 0.179 nan 8.230 nan 0.000 0.450 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 110 P CB 0.000 31.691 31.700 -0.015 0.000 0.726