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 2v47_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.693 174.700 -0.011 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 A N -0.328 122.504 122.820 0.020 0.000 1.895 4 A HA 0.514 4.834 4.320 0.000 0.000 0.198 4 A C 1.282 179.026 177.584 0.266 0.000 1.709 4 A CA -0.086 52.006 52.037 0.091 0.000 1.194 4 A CB -0.153 18.882 19.000 0.058 0.000 1.260 4 A HN 0.417 nan 8.150 nan 0.000 0.441 5 Y N 0.752 121.048 120.300 -0.007 0.000 2.301 5 Y HA 0.005 4.555 4.550 0.000 0.000 0.295 5 Y C 0.158 176.066 175.900 0.013 0.000 1.126 5 Y CA -0.209 57.898 58.100 0.012 0.000 1.154 5 Y CB 0.267 38.742 38.460 0.025 0.000 1.075 5 Y HN 0.151 nan 8.280 nan 0.000 0.534 6 D N 1.771 122.283 120.400 0.187 0.000 3.572 6 D HA -0.093 4.547 4.640 0.000 0.000 0.255 6 D C 0.392 176.731 176.300 0.064 0.000 1.330 6 D CA 0.725 54.791 54.000 0.111 0.000 1.584 6 D CB 0.269 41.097 40.800 0.046 0.000 1.218 6 D HN 0.150 nan 8.370 nan 0.000 0.598 7 V N 0.589 120.568 119.914 0.108 0.000 4.655 7 V HA -0.007 4.113 4.120 0.000 0.000 0.145 7 V C 0.203 176.365 176.094 0.113 0.000 1.292 7 V CA -0.216 62.141 62.300 0.096 0.000 1.119 7 V CB 0.153 31.981 31.823 0.009 0.000 1.286 7 V HN 0.085 nan 8.190 nan 0.000 0.626 8 I N 2.564 123.158 120.570 0.040 0.000 2.436 8 I HA 0.238 4.408 4.170 0.000 0.000 0.289 8 I C 0.375 176.587 176.117 0.159 0.000 1.083 8 I CA 0.862 62.184 61.300 0.037 0.000 1.372 8 I CB -0.087 37.832 38.000 -0.135 0.000 1.408 8 I HN 0.176 nan 8.210 nan 0.000 0.516 9 L N 4.453 125.824 121.223 0.246 0.000 2.826 9 L HA 0.654 4.995 4.340 0.000 0.000 0.160 9 L C 1.246 178.288 176.870 0.287 0.000 1.810 9 L CA -1.022 53.980 54.840 0.270 0.000 2.452 9 L CB -0.283 41.964 42.059 0.315 0.000 2.919 9 L HN 0.639 nan 8.230 nan 0.000 0.622 10 A N -0.117 122.884 122.820 0.301 0.000 2.387 10 A HA 0.357 4.677 4.320 0.000 0.000 0.251 10 A C -2.357 175.287 177.584 0.101 0.000 1.113 10 A CA -0.525 51.633 52.037 0.202 0.000 0.794 10 A CB -0.870 18.239 19.000 0.182 0.000 1.069 10 A HN 0.334 nan 8.150 nan 0.000 0.506 11 P HA 0.353 nan 4.420 nan 0.000 0.281 11 P C -0.364 176.653 177.300 -0.473 0.000 1.264 11 P CA -0.578 62.468 63.100 -0.089 0.000 0.824 11 P CB 0.885 32.635 31.700 0.083 0.000 1.092 12 V N 2.433 121.982 119.914 -0.608 0.000 2.924 12 V HA 0.175 4.295 4.120 0.000 0.000 0.305 12 V C -0.434 175.343 176.094 -0.528 0.000 1.073 12 V CA 0.144 61.939 62.300 -0.842 0.000 1.098 12 V CB -0.390 31.030 31.823 -0.671 0.000 1.000 12 V HN 0.267 nan 8.190 nan 0.000 0.484 13 L N 6.495 127.451 121.223 -0.445 0.000 2.481 13 L HA 0.564 4.904 4.340 0.000 0.000 0.255 13 L C -0.486 176.283 176.870 -0.167 0.000 1.192 13 L CA 0.128 54.815 54.840 -0.255 0.000 0.924 13 L CB 1.106 43.125 42.059 -0.068 0.000 1.179 13 L HN 0.782 nan 8.230 nan 0.000 0.491 14 S N -0.253 115.219 115.700 -0.381 0.000 2.586 14 S HA 0.279 4.749 4.470 0.000 0.000 0.277 14 S C 0.387 174.839 174.600 -0.245 0.000 1.131 14 S CA -0.465 57.664 58.200 -0.119 0.000 0.848 14 S CB 1.546 64.697 63.200 -0.082 0.000 1.091 14 S HN 0.505 nan 8.310 nan 0.000 0.453 15 E N 2.247 122.496 120.200 0.081 0.000 2.239 15 E HA -0.275 4.075 4.350 0.000 0.000 0.240 15 E C 1.610 178.140 176.600 -0.117 0.000 1.079 15 E CA 2.443 58.894 56.400 0.085 0.000 0.991 15 E CB -0.403 29.311 29.700 0.022 0.000 0.863 15 E HN 0.609 nan 8.360 nan 0.000 0.491 16 K N 0.218 120.543 120.400 -0.124 0.000 2.077 16 K HA -0.239 4.081 4.320 0.000 0.000 0.213 16 K C 1.858 178.337 176.600 -0.202 0.000 1.051 16 K CA 1.999 58.214 56.287 -0.120 0.000 0.929 16 K CB -0.834 31.616 32.500 -0.082 0.000 0.715 16 K HN 0.213 nan 8.250 nan 0.000 0.451 17 A N -0.292 122.289 122.820 -0.398 0.000 1.849 17 A HA -0.199 4.121 4.320 0.000 0.000 0.217 17 A C 2.172 179.453 177.584 -0.505 0.000 1.202 17 A CA 2.047 53.801 52.037 -0.472 0.000 0.629 17 A CB -1.240 17.239 19.000 -0.868 0.000 0.834 17 A HN 0.455 nan 8.150 nan 0.000 0.447 18 Y N 0.042 119.889 120.300 -0.755 0.000 2.207 18 Y HA -0.055 4.495 4.550 0.000 0.000 0.287 18 Y C 2.902 178.498 175.900 -0.507 0.000 1.156 18 Y CA 0.392 57.637 58.100 -1.426 0.000 1.182 18 Y CB -1.150 36.698 38.460 -1.020 0.000 0.979 18 Y HN 0.322 nan 8.280 nan 0.000 0.521 19 A N 0.493 123.234 122.820 -0.132 0.000 1.917 19 A HA -0.164 4.156 4.320 0.000 0.000 0.219 19 A C 2.571 180.196 177.584 0.068 0.000 1.182 19 A CA 1.916 53.942 52.037 -0.019 0.000 0.633 19 A CB -1.459 17.528 19.000 -0.022 0.000 0.819 19 A HN 0.477 nan 8.150 nan 0.000 0.448 20 G N -2.256 106.616 108.800 0.122 0.000 2.744 20 G HA2 0.058 4.018 3.960 0.000 0.000 0.211 20 G HA3 0.058 4.018 3.960 0.000 0.000 0.211 20 G C 0.887 175.988 174.900 0.335 0.000 1.143 20 G CA 0.315 45.531 45.100 0.192 0.000 0.788 20 G HN 0.364 nan 8.290 nan 0.000 0.534 21 F N 1.576 121.547 119.950 0.035 0.000 2.583 21 F HA 0.124 4.652 4.527 0.000 0.000 0.297 21 F C 2.518 178.351 175.800 0.055 0.000 1.131 21 F CA -0.233 57.803 58.000 0.060 0.000 1.467 21 F CB -0.336 38.681 39.000 0.028 0.000 1.097 21 F HN 0.264 nan 8.300 nan 0.000 0.586 22 A N -0.871 122.079 122.820 0.217 0.000 1.874 22 A HA -0.019 4.301 4.320 0.000 0.000 0.214 22 A C 1.864 179.502 177.584 0.089 0.000 1.189 22 A CA 1.813 53.924 52.037 0.124 0.000 0.615 22 A CB -0.124 18.929 19.000 0.089 0.000 0.830 22 A HN 0.325 nan 8.150 nan 0.000 0.443 23 E N -1.708 118.543 120.200 0.084 0.000 3.260 23 E HA 0.368 4.718 4.350 0.000 0.000 0.236 23 E C 0.992 177.619 176.600 0.045 0.000 1.120 23 E CA 0.275 56.707 56.400 0.053 0.000 0.889 23 E CB -0.488 29.236 29.700 0.040 0.000 3.210 23 E HN 0.268 nan 8.360 nan 0.000 0.577 24 G N 2.765 111.589 108.800 0.039 0.000 2.198 24 G HA2 -0.055 3.905 3.960 0.000 0.000 0.280 24 G HA3 -0.055 3.905 3.960 0.000 0.000 0.280 24 G C -0.197 174.716 174.900 0.021 0.000 0.954 24 G CA 0.561 45.675 45.100 0.023 0.000 1.281 24 G HN 0.193 nan 8.290 nan 0.000 0.373 25 K N 2.816 123.200 120.400 -0.027 0.000 2.511 25 K HA -0.027 4.293 4.320 0.000 0.000 0.277 25 K C 0.856 177.347 176.600 -0.182 0.000 1.025 25 K CA -0.061 56.155 56.287 -0.118 0.000 1.112 25 K CB -0.170 32.203 32.500 -0.212 0.000 0.859 25 K HN 0.574 nan 8.250 nan 0.000 0.485 26 Y N 0.703 120.822 120.300 -0.301 0.000 3.042 26 Y HA -0.102 4.448 4.550 0.000 0.000 0.350 26 Y C 0.961 176.485 175.900 -0.626 0.000 1.277 26 Y CA 0.135 58.021 58.100 -0.357 0.000 1.472 26 Y CB -0.974 37.280 38.460 -0.344 0.000 1.308 26 Y HN 0.584 nan 8.280 nan 0.000 0.659 27 T N 0.666 114.998 114.554 -0.370 0.000 2.902 27 T HA 0.675 5.025 4.350 0.000 0.000 0.280 27 T C -1.085 173.228 174.700 -0.645 0.000 0.992 27 T CA -0.642 61.252 62.100 -0.343 0.000 1.015 27 T CB 0.037 68.852 68.868 -0.088 0.000 1.044 27 T HN 0.447 nan 8.240 nan 0.000 0.520 28 F N -0.368 119.531 119.950 -0.085 0.000 2.650 28 F HA 0.460 4.987 4.527 0.000 0.000 0.320 28 F C -0.445 175.454 175.800 0.165 0.000 1.091 28 F CA -1.942 56.012 58.000 -0.076 0.000 0.962 28 F CB 1.077 40.031 39.000 -0.078 0.000 1.363 28 F HN 0.640 nan 8.300 nan 0.000 0.482 29 W N 2.589 124.018 121.300 0.215 0.000 1.564 29 W HA 0.457 5.117 4.660 0.000 0.000 0.480 29 W C -0.716 175.866 176.519 0.105 0.000 0.699 29 W CA -0.694 56.723 57.345 0.120 0.000 1.985 29 W CB 0.152 29.672 29.460 0.100 0.000 1.738 29 W HN 0.036 nan 8.180 nan 0.000 0.218 30 V N 1.471 121.587 119.914 0.337 0.000 2.655 30 V HA -0.140 3.980 4.120 0.000 0.000 0.300 30 V C 0.834 177.021 176.094 0.155 0.000 1.044 30 V CA -0.435 61.975 62.300 0.183 0.000 1.095 30 V CB -0.033 31.855 31.823 0.109 0.000 0.952 30 V HN 0.318 nan 8.190 nan 0.000 0.485 31 H N 8.306 127.413 119.070 0.060 0.000 3.185 31 H HA -0.103 4.453 4.556 0.000 0.000 0.292 31 H C -1.193 174.148 175.328 0.022 0.000 0.923 31 H CA 0.183 56.256 56.048 0.041 0.000 1.364 31 H CB 0.450 30.230 29.762 0.029 0.000 1.243 31 H HN 0.513 nan 8.280 nan 0.000 0.570 32 P HA -0.291 nan 4.420 nan 0.000 0.214 32 P C 0.166 177.378 177.300 -0.147 0.000 1.164 32 P CA 2.541 65.454 63.100 -0.312 0.000 0.942 32 P CB 0.203 31.673 31.700 -0.384 0.000 0.791 33 K N -1.667 118.660 120.400 -0.122 0.000 2.096 33 K HA 0.570 4.890 4.320 0.000 0.000 0.263 33 K C 0.826 177.611 176.600 0.308 0.000 1.013 33 K CA -0.023 56.331 56.287 0.112 0.000 1.218 33 K CB -0.345 32.218 32.500 0.107 0.000 1.961 33 K HN -0.013 nan 8.250 nan 0.000 0.851 34 A N 0.177 123.126 122.820 0.214 0.000 2.765 34 A HA -0.244 4.076 4.320 0.000 0.000 0.286 34 A C 1.512 179.160 177.584 0.108 0.000 1.457 34 A CA 1.956 54.073 52.037 0.133 0.000 0.899 34 A CB -2.667 16.373 19.000 0.067 0.000 0.983 34 A HN 0.897 nan 8.150 nan 0.000 0.584 35 T N 0.196 114.809 114.554 0.099 0.000 2.597 35 T HA -0.206 4.144 4.350 0.000 0.000 0.267 35 T C 0.920 175.635 174.700 0.025 0.000 1.053 35 T CA 2.629 64.760 62.100 0.051 0.000 1.165 35 T CB -0.572 68.302 68.868 0.010 0.000 0.863 35 T HN 2.197 nan 8.240 nan 0.000 0.427 36 K N 1.814 122.226 120.400 0.019 0.000 4.926 36 K HA -0.161 4.159 4.320 0.000 0.000 0.412 36 K C 0.377 176.973 176.600 -0.007 0.000 0.867 36 K CA 1.091 57.382 56.287 0.005 0.000 0.998 36 K CB -2.188 30.313 32.500 0.002 0.000 1.967 36 K HN 0.313 nan 8.250 nan 0.000 0.314 37 T N 1.630 116.179 114.554 -0.009 0.000 2.883 37 T HA -0.212 4.138 4.350 0.000 0.000 0.266 37 T C 0.615 175.298 174.700 -0.029 0.000 1.103 37 T CA 1.766 63.855 62.100 -0.018 0.000 1.125 37 T CB -0.321 68.538 68.868 -0.014 0.000 0.819 37 T HN 0.640 nan 8.240 nan 0.000 0.536 38 E N 1.333 121.518 120.200 -0.024 0.000 2.352 38 E HA 0.031 4.381 4.350 0.000 0.000 0.197 38 E C 1.237 177.812 176.600 -0.043 0.000 1.224 38 E CA 0.120 56.502 56.400 -0.030 0.000 1.118 38 E CB -0.659 29.029 29.700 -0.021 0.000 1.198 38 E HN 0.717 nan 8.360 nan 0.000 0.454 39 I N -2.385 118.150 120.570 -0.057 0.000 3.860 39 I HA 0.006 4.176 4.170 0.000 0.000 0.319 39 I C 1.770 177.810 176.117 -0.129 0.000 1.279 39 I CA 0.035 61.285 61.300 -0.083 0.000 1.220 39 I CB -0.061 37.891 38.000 -0.081 0.000 1.027 39 I HN -0.159 nan 8.210 nan 0.000 0.428 40 K N 2.780 123.112 120.400 -0.112 0.000 2.057 40 K HA -0.165 4.155 4.320 0.000 0.000 0.207 40 K C 1.224 177.754 176.600 -0.116 0.000 1.049 40 K CA 2.169 58.377 56.287 -0.132 0.000 0.931 40 K CB -1.602 30.844 32.500 -0.089 0.000 0.714 40 K HN 0.583 nan 8.250 nan 0.000 0.440 41 N N 0.129 118.782 118.700 -0.078 0.000 2.471 41 N HA 0.097 4.837 4.740 0.000 0.000 0.205 41 N C 0.539 176.015 175.510 -0.057 0.000 1.251 41 N CA 0.523 53.540 53.050 -0.056 0.000 0.843 41 N CB 0.650 39.115 38.487 -0.036 0.000 1.044 41 N HN 0.383 nan 8.380 nan 0.000 0.461 42 A N -1.395 121.369 122.820 -0.093 0.000 2.600 42 A HA 0.415 4.735 4.320 0.000 0.000 0.252 42 A C 0.971 178.459 177.584 -0.160 0.000 1.200 42 A CA -0.252 51.729 52.037 -0.093 0.000 0.981 42 A CB 0.478 19.427 19.000 -0.085 0.000 1.207 42 A HN 0.156 nan 8.150 nan 0.000 0.577 43 V N -0.129 119.658 119.914 -0.211 0.000 3.029 43 V HA -0.046 4.074 4.120 0.000 0.000 0.230 43 V C 2.160 178.163 176.094 -0.153 0.000 1.254 43 V CA 1.261 63.346 62.300 -0.359 0.000 1.276 43 V CB 0.139 31.580 31.823 -0.636 0.000 1.080 43 V HN 0.727 nan 8.190 nan 0.000 0.495 44 E N 1.559 121.679 120.200 -0.134 0.000 2.267 44 E HA -0.217 4.133 4.350 0.000 0.000 0.197 44 E C 1.159 177.763 176.600 0.007 0.000 0.998 44 E CA 1.817 58.188 56.400 -0.049 0.000 0.830 44 E CB -0.447 29.221 29.700 -0.054 0.000 0.751 44 E HN 0.662 nan 8.360 nan 0.000 0.491 45 T N -2.186 112.367 114.554 -0.002 0.000 3.273 45 T HA 0.646 4.996 4.350 0.000 0.000 0.254 45 T C 0.724 175.432 174.700 0.014 0.000 1.002 45 T CA -0.018 62.089 62.100 0.013 0.000 0.913 45 T CB 1.062 69.934 68.868 0.007 0.000 1.056 45 T HN 0.321 nan 8.240 nan 0.000 0.576 46 A N 0.064 122.928 122.820 0.073 0.000 2.732 46 A HA 0.549 4.869 4.320 0.000 0.000 0.201 46 A C 0.458 177.968 177.584 -0.125 0.000 1.390 46 A CA -0.338 51.672 52.037 -0.045 0.000 1.064 46 A CB 0.216 19.141 19.000 -0.126 0.000 1.348 46 A HN 0.396 nan 8.150 nan 0.000 0.565 47 F N 0.857 120.720 119.950 -0.146 0.000 2.825 47 F HA 0.333 4.860 4.527 0.000 0.000 0.322 47 F C 0.269 176.024 175.800 -0.076 0.000 1.127 47 F CA -0.789 57.147 58.000 -0.107 0.000 1.164 47 F CB 0.197 39.120 39.000 -0.129 0.000 1.101 47 F HN 0.018 nan 8.300 nan 0.000 0.529 48 K N 1.263 121.714 120.400 0.086 0.000 4.768 48 K HA -0.141 4.179 4.320 0.000 0.000 0.286 48 K C -0.121 176.502 176.600 0.038 0.000 0.770 48 K CA 0.231 56.541 56.287 0.039 0.000 0.824 48 K CB -1.007 31.500 32.500 0.012 0.000 1.900 48 K HN 0.223 nan 8.250 nan 0.000 0.407 49 V N -0.004 119.929 119.914 0.031 0.000 6.802 49 V HA 0.478 4.598 4.120 0.000 0.000 0.292 49 V C -0.785 175.306 176.094 -0.005 0.000 1.681 49 V CA -0.686 61.622 62.300 0.013 0.000 0.630 49 V CB 1.552 33.381 31.823 0.010 0.000 1.595 49 V HN 0.488 nan 8.190 nan 0.000 0.370 50 K N 0.116 120.504 120.400 -0.020 0.000 2.545 50 K HA 0.470 4.790 4.320 0.000 0.000 0.287 50 K C -2.116 174.463 176.600 -0.036 0.000 1.074 50 K CA -0.219 56.052 56.287 -0.027 0.000 1.048 50 K CB 1.604 34.094 32.500 -0.016 0.000 1.384 50 K HN 0.343 nan 8.250 nan 0.000 0.440 51 V N 3.224 123.109 119.914 -0.050 0.000 2.612 51 V HA 0.479 4.599 4.120 0.000 0.000 0.301 51 V C -0.001 176.071 176.094 -0.036 0.000 1.046 51 V CA -0.760 61.509 62.300 -0.052 0.000 0.946 51 V CB 1.722 33.499 31.823 -0.076 0.000 1.003 51 V HN 0.519 nan 8.190 nan 0.000 0.459 52 V N 3.747 123.644 119.914 -0.028 0.000 2.572 52 V HA 0.538 4.658 4.120 0.000 0.000 0.274 52 V C -0.246 175.838 176.094 -0.016 0.000 1.075 52 V CA -0.246 62.042 62.300 -0.019 0.000 1.237 52 V CB -0.509 31.307 31.823 -0.013 0.000 1.517 52 V HN 1.023 nan 8.190 nan 0.000 0.616 53 K N 1.071 121.459 120.400 -0.020 0.000 10.198 53 K HA 0.187 4.507 4.320 0.000 0.000 1.144 53 K C -2.114 174.476 176.600 -0.017 0.000 1.096 53 K CA -0.332 55.946 56.287 -0.015 0.000 0.730 53 K CB 0.248 32.743 32.500 -0.008 0.000 1.284 53 K HN 0.142 nan 8.250 nan 0.000 0.479 54 V N 1.446 121.353 119.914 -0.012 0.000 3.264 54 V HA 0.600 4.720 4.120 0.000 0.000 0.294 54 V C -0.571 175.523 176.094 -0.001 0.000 1.429 54 V CA -1.017 61.279 62.300 -0.007 0.000 1.053 54 V CB 2.296 34.107 31.823 -0.019 0.000 1.128 54 V HN 0.950 nan 8.190 nan 0.000 0.452 55 N N -0.313 118.392 118.700 0.007 0.000 3.513 55 N HA 0.829 5.569 4.740 0.000 0.000 0.351 55 N C -1.268 174.245 175.510 0.005 0.000 1.624 55 N CA -0.243 52.811 53.050 0.006 0.000 0.712 55 N CB 2.430 40.924 38.487 0.011 0.000 2.106 55 N HN 0.930 nan 8.380 nan 0.000 0.649 56 T N -1.605 112.947 114.554 -0.003 0.000 2.711 56 T HA 0.694 5.044 4.350 0.000 0.000 0.302 56 T C -0.670 174.006 174.700 -0.040 0.000 1.373 56 T CA -0.629 61.454 62.100 -0.029 0.000 1.000 56 T CB 1.685 70.514 68.868 -0.065 0.000 1.483 56 T HN 0.360 nan 8.240 nan 0.000 0.499 57 L N -0.994 120.164 121.223 -0.108 0.000 3.029 57 L HA 0.689 5.029 4.340 0.000 0.000 0.229 57 L C -1.029 175.686 176.870 -0.259 0.000 1.325 57 L CA -1.155 53.634 54.840 -0.085 0.000 1.464 57 L CB 1.377 43.445 42.059 0.014 0.000 1.664 57 L HN 0.795 nan 8.230 nan 0.000 0.483 58 H N -1.878 117.199 119.070 0.011 0.000 2.883 58 H HA 0.582 5.138 4.556 0.000 0.000 0.266 58 H C -1.156 174.152 175.328 -0.033 0.000 1.446 58 H CA 0.302 56.337 56.048 -0.022 0.000 1.179 58 H CB 1.326 31.078 29.762 -0.016 0.000 1.806 58 H HN 0.381 nan 8.280 nan 0.000 0.467 59 V N -1.922 118.057 119.914 0.108 0.000 6.130 59 V HA 0.399 4.519 4.120 0.000 0.000 0.299 59 V C -0.422 175.666 176.094 -0.011 0.000 1.632 59 V CA -1.080 61.231 62.300 0.018 0.000 0.805 59 V CB -0.304 31.492 31.823 -0.046 0.000 1.579 59 V HN 0.709 nan 8.190 nan 0.000 0.412 60 R N 1.545 122.020 120.500 -0.042 0.000 3.529 60 R HA 0.144 4.484 4.340 0.000 0.000 0.123 60 R C 0.056 176.345 176.300 -0.018 0.000 0.817 60 R CA 1.410 57.487 56.100 -0.038 0.000 0.716 60 R CB -1.946 28.322 30.300 -0.053 0.000 1.183 60 R HN 2.002 nan 8.270 nan 0.000 0.230 61 G N 1.659 110.448 108.800 -0.018 0.000 2.635 61 G HA2 0.364 4.324 3.960 0.000 0.000 0.295 61 G HA3 0.364 4.324 3.960 0.000 0.000 0.295 61 G C -0.767 174.104 174.900 -0.048 0.000 1.359 61 G CA -0.506 44.576 45.100 -0.031 0.000 1.232 61 G HN 0.705 nan 8.290 nan 0.000 0.597 62 K N 1.739 122.087 120.400 -0.087 0.000 2.486 62 K HA -0.165 4.155 4.320 0.000 0.000 0.257 62 K C -0.350 176.203 176.600 -0.078 0.000 1.024 62 K CA 0.732 56.947 56.287 -0.120 0.000 1.122 62 K CB 0.605 32.933 32.500 -0.287 0.000 0.758 62 K HN 0.423 nan 8.250 nan 0.000 0.461 63 K N 1.655 122.027 120.400 -0.048 0.000 2.312 63 K HA 0.372 4.692 4.320 0.000 0.000 0.236 63 K C -0.758 175.825 176.600 -0.028 0.000 1.079 63 K CA -1.093 55.177 56.287 -0.028 0.000 0.900 63 K CB 1.731 34.227 32.500 -0.007 0.000 1.297 63 K HN 0.595 nan 8.250 nan 0.000 0.498 64 K N 1.132 121.522 120.400 -0.016 0.000 2.350 64 K HA 0.442 4.762 4.320 0.000 0.000 0.241 64 K C -1.307 175.293 176.600 -0.001 0.000 0.994 64 K CA -0.501 55.779 56.287 -0.013 0.000 0.839 64 K CB 1.335 33.825 32.500 -0.018 0.000 1.244 64 K HN 0.384 nan 8.250 nan 0.000 0.443 65 R N 2.556 123.056 120.500 0.001 0.000 7.848 65 R HA -0.062 4.278 4.340 0.000 0.000 0.262 65 R C 0.080 176.387 176.300 0.012 0.000 0.798 65 R CA 0.516 56.620 56.100 0.006 0.000 1.929 65 R CB -1.539 28.766 30.300 0.007 0.000 1.273 65 R HN 0.863 nan 8.270 nan 0.000 0.938 66 L N -0.145 121.085 121.223 0.012 0.000 3.530 66 L HA -0.408 3.932 4.340 0.000 0.000 0.357 66 L C 1.238 178.123 176.870 0.025 0.000 2.051 66 L CA 2.348 57.199 54.840 0.017 0.000 2.804 66 L CB -1.180 40.890 42.059 0.019 0.000 1.640 66 L HN 0.819 nan 8.230 nan 0.000 0.757 67 G N -2.117 106.703 108.800 0.033 0.000 3.259 67 G HA2 0.734 4.694 3.960 0.000 0.000 0.193 67 G HA3 0.734 4.694 3.960 0.000 0.000 0.193 67 G C -0.314 174.607 174.900 0.035 0.000 1.457 67 G CA 0.366 45.499 45.100 0.055 0.000 0.771 67 G HN 0.517 nan 8.290 nan 0.000 0.765 68 R N -3.355 117.190 120.500 0.075 0.000 4.263 68 R HA 0.291 4.631 4.340 0.000 0.000 0.254 68 R C -1.243 175.132 176.300 0.125 0.000 0.905 68 R CA -0.847 55.252 56.100 -0.003 0.000 0.690 68 R CB -0.219 29.960 30.300 -0.201 0.000 1.942 68 R HN 0.878 nan 8.270 nan 0.000 0.391 69 Y N 0.678 120.970 120.300 -0.013 0.000 2.528 69 Y HA -0.115 4.435 4.550 0.000 0.000 0.026 69 Y C -0.142 175.747 175.900 -0.019 0.000 1.721 69 Y CA 0.788 58.877 58.100 -0.018 0.000 1.404 69 Y CB -0.497 37.951 38.460 -0.019 0.000 2.050 69 Y HN 0.790 nan 8.280 nan 0.000 0.257 70 L N 0.079 121.380 121.223 0.131 0.000 2.933 70 L HA 0.902 5.242 4.340 0.000 0.000 0.271 70 L C 0.726 177.608 176.870 0.020 0.000 1.071 70 L CA -0.348 54.527 54.840 0.058 0.000 0.938 70 L CB 1.538 43.614 42.059 0.028 0.000 1.534 70 L HN 1.401 nan 8.230 nan 0.000 0.396 71 G N 1.421 110.214 108.800 -0.011 0.000 2.692 71 G HA2 -0.421 3.539 3.960 0.000 0.000 0.339 71 G HA3 -0.421 3.539 3.960 0.000 0.000 0.339 71 G C 0.430 175.298 174.900 -0.054 0.000 1.226 71 G CA 2.042 47.109 45.100 -0.055 0.000 0.979 71 G HN 1.361 nan 8.290 nan 0.000 0.549 72 K N -1.762 118.599 120.400 -0.065 0.000 3.148 72 K HA 0.230 4.550 4.320 0.000 0.000 0.219 72 K C 0.839 177.415 176.600 -0.041 0.000 2.206 72 K CA 0.575 56.830 56.287 -0.053 0.000 1.506 72 K CB 0.705 33.158 32.500 -0.078 0.000 2.496 72 K HN 1.675 nan 8.250 nan 0.000 0.570 73 R N 0.254 120.723 120.500 -0.052 0.000 2.630 73 R HA -0.008 4.332 4.340 0.000 0.000 0.418 73 R C -3.074 173.271 176.300 0.075 0.000 0.967 73 R CA -0.185 55.912 56.100 -0.005 0.000 0.782 73 R CB -2.326 27.964 30.300 -0.017 0.000 1.846 73 R HN 0.172 nan 8.270 nan 0.000 0.436 74 P HA -0.019 nan 4.420 nan 0.000 0.267 74 P C -0.414 176.812 177.300 -0.124 0.000 1.195 74 P CA 0.423 63.449 63.100 -0.123 0.000 0.773 74 P CB 0.658 32.175 31.700 -0.306 0.000 0.837 75 D N 1.749 122.059 120.400 -0.150 0.000 2.325 75 D HA 0.278 4.918 4.640 0.000 0.000 0.262 75 D C 0.487 176.790 176.300 0.004 0.000 1.263 75 D CA 0.777 54.665 54.000 -0.186 0.000 1.020 75 D CB 0.346 41.047 40.800 -0.165 0.000 1.117 75 D HN 0.464 nan 8.370 nan 0.000 0.545 76 R N -1.504 119.045 120.500 0.083 0.000 4.562 76 R HA 0.457 4.797 4.340 0.000 0.000 0.256 76 R C -1.537 174.860 176.300 0.162 0.000 0.950 76 R CA -0.874 55.377 56.100 0.253 0.000 1.135 76 R CB 0.218 30.853 30.300 0.558 0.000 1.264 76 R HN 0.221 nan 8.270 nan 0.000 0.624 77 K N 0.929 121.436 120.400 0.177 0.000 2.740 77 K HA 0.244 4.564 4.320 0.000 0.000 0.279 77 K C -1.493 175.188 176.600 0.135 0.000 1.038 77 K CA -0.804 55.551 56.287 0.114 0.000 0.887 77 K CB 1.521 34.058 32.500 0.062 0.000 1.411 77 K HN 0.810 nan 8.250 nan 0.000 0.381 78 K N 0.964 121.405 120.400 0.067 0.000 2.451 78 K HA 0.500 4.820 4.320 0.000 0.000 0.280 78 K C -0.114 176.525 176.600 0.064 0.000 1.020 78 K CA -0.082 56.235 56.287 0.051 0.000 1.008 78 K CB 0.568 33.075 32.500 0.013 0.000 0.917 78 K HN 0.515 nan 8.250 nan 0.000 0.478 79 A N 3.727 126.603 122.820 0.094 0.000 2.312 79 A HA 0.445 4.765 4.320 0.000 0.000 0.326 79 A C 0.473 178.047 177.584 -0.015 0.000 1.172 79 A CA -0.968 51.074 52.037 0.008 0.000 0.821 79 A CB 0.358 19.327 19.000 -0.052 0.000 1.166 79 A HN 1.012 nan 8.150 nan 0.000 0.493 80 I N 1.733 122.287 120.570 -0.026 0.000 2.585 80 I HA 0.122 4.292 4.170 0.000 0.000 0.254 80 I C -0.293 175.806 176.117 -0.030 0.000 1.129 80 I CA 0.687 61.974 61.300 -0.021 0.000 1.455 80 I CB 0.202 38.195 38.000 -0.011 0.000 1.111 80 I HN 0.527 nan 8.210 nan 0.000 0.433 81 V N 1.021 120.911 119.914 -0.041 0.000 3.524 81 V HA -0.264 3.856 4.120 0.000 0.000 0.504 81 V C 0.047 176.129 176.094 -0.020 0.000 0.682 81 V CA 0.517 62.794 62.300 -0.038 0.000 2.055 81 V CB -0.606 31.193 31.823 -0.040 0.000 2.484 81 V HN 0.697 nan 8.190 nan 0.000 0.508 82 Q N 3.100 122.891 119.800 -0.016 0.000 2.967 82 Q HA 0.367 4.707 4.340 0.000 0.000 0.201 82 Q C 0.276 176.274 176.000 -0.003 0.000 1.148 82 Q CA 0.720 56.518 55.803 -0.008 0.000 1.177 82 Q CB 0.600 29.334 28.738 -0.006 0.000 1.323 82 Q HN 1.829 nan 8.270 nan 0.000 0.676 83 V N -1.003 118.911 119.914 0.001 0.000 2.439 83 V HA 0.574 4.694 4.120 0.000 0.000 0.271 83 V C 0.703 176.800 176.094 0.006 0.000 1.040 83 V CA 0.429 62.732 62.300 0.005 0.000 1.002 83 V CB -0.564 31.262 31.823 0.005 0.000 1.000 83 V HN 1.185 nan 8.190 nan 0.000 0.477 84 A N 4.419 127.244 122.820 0.009 0.000 2.758 84 A HA -0.111 4.209 4.320 0.000 0.000 0.221 84 A C -0.300 177.291 177.584 0.011 0.000 0.680 84 A CA 0.623 52.666 52.037 0.011 0.000 1.457 84 A CB -2.997 16.009 19.000 0.010 0.000 1.235 84 A HN 0.802 nan 8.150 nan 0.000 0.682 85 P HA 0.073 nan 4.420 nan 0.000 0.222 85 P C 1.122 178.429 177.300 0.012 0.000 1.139 85 P CA 1.620 64.725 63.100 0.009 0.000 0.790 85 P CB -0.502 31.200 31.700 0.003 0.000 0.757 86 G N 1.139 109.945 108.800 0.010 0.000 2.093 86 G HA2 0.101 4.061 3.960 0.000 0.000 0.250 86 G HA3 0.101 4.061 3.960 0.000 0.000 0.250 86 G C -0.157 174.759 174.900 0.026 0.000 1.056 86 G CA 0.014 45.122 45.100 0.013 0.000 0.916 86 G HN 0.401 nan 8.290 nan 0.000 0.421 87 Q N 0.817 120.641 119.800 0.040 0.000 2.527 87 Q HA 0.598 4.938 4.340 0.000 0.000 0.280 87 Q C -0.791 175.262 176.000 0.088 0.000 0.977 87 Q CA -1.411 54.424 55.803 0.054 0.000 0.837 87 Q CB 1.424 30.188 28.738 0.043 0.000 1.454 87 Q HN 0.330 nan 8.270 nan 0.000 0.387 88 K N 0.684 121.130 120.400 0.076 0.000 7.559 88 K HA -0.203 4.117 4.320 0.000 0.000 0.589 88 K C -0.208 176.478 176.600 0.143 0.000 2.590 88 K CA 1.053 57.393 56.287 0.088 0.000 2.018 88 K CB -0.773 31.770 32.500 0.072 0.000 2.068 88 K HN 0.923 nan 8.250 nan 0.000 0.260 89 I N -0.725 119.913 120.570 0.113 0.000 3.659 89 I HA -0.379 3.791 4.170 0.000 0.000 0.208 89 I C 1.642 177.781 176.117 0.037 0.000 0.806 89 I CA 2.068 63.444 61.300 0.126 0.000 1.314 89 I CB -1.362 36.784 38.000 0.243 0.000 1.343 89 I HN 0.777 nan 8.210 nan 0.000 0.303 90 E N 0.954 121.168 120.200 0.024 0.000 2.021 90 E HA 0.027 4.377 4.350 0.000 0.000 0.189 90 E C 2.130 178.735 176.600 0.008 0.000 0.980 90 E CA 1.071 57.403 56.400 -0.114 0.000 0.803 90 E CB -0.021 29.667 29.700 -0.020 0.000 0.766 90 E HN 0.574 nan 8.360 nan 0.000 0.449 91 A N 0.773 123.618 122.820 0.041 0.000 2.238 91 A HA 0.160 4.480 4.320 0.000 0.000 0.208 91 A C 0.670 178.280 177.584 0.043 0.000 1.177 91 A CA -0.065 52.004 52.037 0.053 0.000 0.804 91 A CB -0.171 18.850 19.000 0.035 0.000 0.823 91 A HN 0.176 nan 8.150 nan 0.000 0.482 92 L N -0.064 121.187 121.223 0.047 0.000 2.283 92 L HA 0.291 4.631 4.340 0.000 0.000 0.287 92 L C 1.099 177.996 176.870 0.044 0.000 1.073 92 L CA 0.074 54.938 54.840 0.040 0.000 0.822 92 L CB 0.929 43.016 42.059 0.047 0.000 1.186 92 L HN 0.578 nan 8.230 nan 0.000 0.436 93 E N 2.487 122.687 120.200 0.001 0.000 4.979 93 E HA -0.244 4.106 4.350 0.000 0.000 0.189 93 E C 1.252 177.756 176.600 -0.159 0.000 1.006 93 E CA 1.674 58.044 56.400 -0.050 0.000 2.188 93 E CB -1.396 28.306 29.700 0.003 0.000 1.757 93 E HN 0.787 nan 8.360 nan 0.000 0.479 94 G N -0.058 108.717 108.800 -0.042 0.000 2.508 94 G HA2 0.459 4.419 3.960 0.000 0.000 0.212 94 G HA3 0.459 4.419 3.960 0.000 0.000 0.212 94 G C 0.922 175.764 174.900 -0.097 0.000 1.206 94 G CA 2.087 47.089 45.100 -0.162 0.000 0.822 94 G HN 1.332 nan 8.290 nan 0.000 0.550 95 L N 0.000 121.264 121.223 0.069 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502