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 3gz7_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXIQEIAS ILVQPGREAD FEAGVAQARP LFXRARGCHG VALHRSIEAP DATA SEQUENCE QRYTLVVDWE TVDNHXVDFR QSADFQEWRK LVGECFAEPP QVHHEQKVL 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.807 175.800 0.011 0.000 0.967 -2 F CA 0.000 58.006 58.000 0.010 0.000 1.383 -2 F CB 0.000 39.005 39.000 0.008 0.000 1.145 -1 Q N 1.969 121.742 119.800 -0.046 0.000 2.349 -1 Q HA 0.688 4.986 4.340 -0.070 0.000 0.254 -1 Q C -0.221 175.668 176.000 -0.185 0.000 0.980 -1 Q CA 0.681 56.401 55.803 -0.139 0.000 0.924 -1 Q CB 0.904 29.641 28.738 -0.002 0.000 1.209 -1 Q HN 1.493 nan 8.270 nan 0.000 0.445 3 Q N 2.309 122.178 119.800 0.114 0.000 2.333 3 Q HA 0.417 4.715 4.340 -0.070 0.000 0.268 3 Q C -1.043 175.002 176.000 0.074 0.000 1.007 3 Q CA -0.715 55.130 55.803 0.070 0.000 0.810 3 Q CB 2.464 31.199 28.738 -0.005 0.000 1.264 3 Q HN 0.718 nan 8.270 nan 0.000 0.452 4 E N 4.037 124.310 120.200 0.123 0.000 2.316 4 E HA 0.124 4.432 4.350 -0.070 0.000 0.275 4 E C -0.783 175.665 176.600 -0.254 0.000 1.029 4 E CA -0.258 56.069 56.400 -0.122 0.000 0.871 4 E CB 0.612 30.261 29.700 -0.085 0.000 1.022 4 E HN 0.429 nan 8.360 nan 0.000 0.418 5 I N 3.566 123.878 120.570 -0.430 0.000 2.355 5 I HA 0.328 4.456 4.170 -0.070 0.000 0.288 5 I C -0.277 175.694 176.117 -0.242 0.000 0.999 5 I CA -0.668 60.421 61.300 -0.353 0.000 1.163 5 I CB 0.751 38.420 38.000 -0.551 0.000 1.316 5 I HN 0.493 nan 8.210 nan 0.000 0.454 6 A N 5.104 127.863 122.820 -0.102 0.000 2.267 6 A HA 0.647 4.925 4.320 -0.070 0.000 0.315 6 A C -0.010 177.597 177.584 0.038 0.000 1.297 6 A CA -0.439 51.590 52.037 -0.013 0.000 0.865 6 A CB 0.505 19.526 19.000 0.036 0.000 1.165 6 A HN 0.630 nan 8.150 nan 0.000 0.513 7 S N 2.731 118.454 115.700 0.037 0.000 2.430 7 S HA 0.518 4.946 4.470 -0.070 0.000 0.289 7 S C -0.171 174.428 174.600 -0.003 0.000 1.143 7 S CA -0.122 58.105 58.200 0.044 0.000 1.067 7 S CB 0.103 63.330 63.200 0.045 0.000 0.964 7 S HN 0.559 nan 8.310 nan 0.000 0.485 8 I N 3.193 123.770 120.570 0.012 0.000 2.441 8 I HA 0.417 4.546 4.170 -0.070 0.000 0.295 8 I C -0.667 175.416 176.117 -0.056 0.000 0.994 8 I CA -0.865 60.369 61.300 -0.109 0.000 1.144 8 I CB 1.591 39.529 38.000 -0.105 0.000 1.314 8 I HN 0.409 nan 8.210 nan 0.000 0.445 9 L N 7.708 128.869 121.223 -0.103 0.000 2.298 9 L HA 0.551 4.849 4.340 -0.070 0.000 0.284 9 L C -0.718 176.133 176.870 -0.031 0.000 1.013 9 L CA -0.343 54.478 54.840 -0.031 0.000 0.824 9 L CB 1.456 43.505 42.059 -0.018 0.000 1.221 9 L HN 0.311 nan 8.230 nan 0.000 0.418 10 V N 5.065 124.978 119.914 -0.002 0.000 2.567 10 V HA 0.306 4.384 4.120 -0.070 0.000 0.289 10 V C 0.308 176.423 176.094 0.035 0.000 1.049 10 V CA -0.606 61.682 62.300 -0.019 0.000 0.969 10 V CB 1.492 33.294 31.823 -0.035 0.000 0.995 10 V HN 0.771 nan 8.190 nan 0.000 0.471 11 Q N 4.972 124.794 119.800 0.035 0.000 2.315 11 Q HA 0.089 4.387 4.340 -0.070 0.000 0.289 11 Q C -2.265 173.761 176.000 0.042 0.000 1.044 11 Q CA -1.210 54.615 55.803 0.036 0.000 0.920 11 Q CB 0.157 28.912 28.738 0.029 0.000 1.214 11 Q HN 0.470 nan 8.270 nan 0.000 0.392 12 P HA -0.105 nan 4.420 nan 0.000 0.262 12 P C 0.517 177.841 177.300 0.041 0.000 1.182 12 P CA 1.234 64.358 63.100 0.039 0.000 0.761 12 P CB 0.340 32.057 31.700 0.028 0.000 0.795 13 G N 3.420 112.251 108.800 0.051 0.000 2.179 13 G HA2 -0.302 3.616 3.960 -0.070 0.000 0.260 13 G HA3 -0.302 3.616 3.960 -0.070 0.000 0.260 13 G C 0.884 175.817 174.900 0.056 0.000 0.977 13 G CA -0.252 44.877 45.100 0.048 0.000 0.641 13 G HN 0.567 nan 8.290 nan 0.000 0.533 14 R N 0.038 120.577 120.500 0.066 0.000 2.427 14 R HA 0.280 4.578 4.340 -0.070 0.000 0.262 14 R C 1.554 177.923 176.300 0.116 0.000 0.943 14 R CA 0.474 56.614 56.100 0.067 0.000 1.081 14 R CB 0.216 30.541 30.300 0.041 0.000 1.166 14 R HN 0.446 nan 8.270 nan 0.000 0.534 15 E N 1.567 121.859 120.200 0.154 0.000 2.047 15 E HA -0.101 4.207 4.350 -0.070 0.000 0.191 15 E C 2.032 178.751 176.600 0.197 0.000 0.987 15 E CA 1.565 58.114 56.400 0.248 0.000 0.799 15 E CB -0.089 29.799 29.700 0.314 0.000 0.752 15 E HN 0.294 nan 8.360 nan 0.000 0.449 16 A N 1.272 124.170 122.820 0.130 0.000 1.902 16 A HA -0.219 4.059 4.320 -0.070 0.000 0.217 16 A C 1.641 179.250 177.584 0.040 0.000 1.181 16 A CA 1.792 53.877 52.037 0.079 0.000 0.623 16 A CB -0.492 18.542 19.000 0.057 0.000 0.818 16 A HN 0.103 nan 8.150 nan 0.000 0.443 17 D N -1.244 119.184 120.400 0.046 0.000 2.144 17 D HA -0.118 4.480 4.640 -0.070 0.000 0.199 17 D C 1.564 177.867 176.300 0.005 0.000 0.984 17 D CA 1.166 55.175 54.000 0.014 0.000 0.834 17 D CB -0.332 40.477 40.800 0.016 0.000 0.955 17 D HN 0.471 nan 8.370 nan 0.000 0.465 18 F N 1.856 121.739 119.950 -0.113 0.000 2.098 18 F HA -0.057 4.424 4.527 -0.077 0.000 0.294 18 F C 2.166 177.861 175.800 -0.176 0.000 1.107 18 F CA 1.286 59.178 58.000 -0.180 0.000 1.234 18 F CB -0.343 38.518 39.000 -0.232 0.000 1.002 18 F HN -0.144 nan 8.300 nan 0.000 0.472 19 E N 0.499 120.525 120.200 -0.289 0.000 2.065 19 E HA -0.300 4.008 4.350 -0.070 0.000 0.201 19 E C 2.356 178.813 176.600 -0.239 0.000 1.016 19 E CA 1.453 57.671 56.400 -0.303 0.000 0.818 19 E CB -0.607 29.051 29.700 -0.070 0.000 0.749 19 E HN 0.504 nan 8.360 nan 0.000 0.453 20 A N 1.124 123.859 122.820 -0.141 0.000 1.892 20 A HA -0.189 4.089 4.320 -0.070 0.000 0.218 20 A C 2.456 179.957 177.584 -0.137 0.000 1.188 20 A CA 2.059 54.032 52.037 -0.106 0.000 0.631 20 A CB -1.362 17.600 19.000 -0.063 0.000 0.822 20 A HN 0.397 nan 8.150 nan 0.000 0.447 21 G N -0.695 107.988 108.800 -0.196 0.000 2.421 21 G HA2 -0.120 3.798 3.960 -0.070 0.000 0.216 21 G HA3 -0.120 3.798 3.960 -0.070 0.000 0.216 21 G C 1.514 176.280 174.900 -0.224 0.000 1.171 21 G CA 1.301 46.268 45.100 -0.221 0.000 0.775 21 G HN 0.360 nan 8.290 nan 0.000 0.543 22 V N 1.652 121.345 119.914 -0.369 0.000 2.343 22 V HA -0.152 3.926 4.120 -0.070 0.000 0.247 22 V C 3.328 179.410 176.094 -0.020 0.000 1.051 22 V CA 2.001 64.214 62.300 -0.144 0.000 1.036 22 V CB -0.946 30.667 31.823 -0.349 0.000 0.654 22 V HN 0.483 nan 8.190 nan 0.000 0.451 23 A N -0.832 121.935 122.820 -0.089 0.000 1.902 23 A HA -0.312 3.966 4.320 -0.070 0.000 0.217 23 A C 2.269 179.854 177.584 0.002 0.000 1.181 23 A CA 2.142 54.153 52.037 -0.042 0.000 0.623 23 A CB -0.528 18.439 19.000 -0.056 0.000 0.818 23 A HN 0.591 nan 8.150 nan 0.000 0.443 24 Q N -1.052 118.748 119.800 -0.001 0.000 2.230 24 Q HA 0.017 4.315 4.340 -0.070 0.000 0.202 24 Q C 1.941 177.990 176.000 0.083 0.000 0.963 24 Q CA 1.052 56.869 55.803 0.023 0.000 0.866 24 Q CB -0.187 28.548 28.738 -0.006 0.000 0.931 24 Q HN 0.626 nan 8.270 nan 0.000 0.452 25 A N 0.025 122.937 122.820 0.153 0.000 2.132 25 A HA 0.033 4.312 4.320 -0.070 0.000 0.213 25 A C 1.812 179.615 177.584 0.366 0.000 1.154 25 A CA 0.018 52.243 52.037 0.313 0.000 0.753 25 A CB -0.123 19.200 19.000 0.538 0.000 0.826 25 A HN 0.242 nan 8.150 nan 0.000 0.469 26 R N 0.091 120.745 120.500 0.257 0.000 2.113 26 R HA -0.175 4.123 4.340 -0.070 0.000 0.244 26 R C -0.786 175.614 176.300 0.167 0.000 1.142 26 R CA 2.208 58.422 56.100 0.190 0.000 0.953 26 R CB -1.447 28.886 30.300 0.054 0.000 0.860 26 R HN 0.380 nan 8.270 nan 0.000 0.438 27 P HA -0.151 nan 4.420 nan 0.000 0.218 27 P C 1.067 178.430 177.300 0.105 0.000 1.148 27 P CA 1.145 64.297 63.100 0.085 0.000 0.822 27 P CB -0.063 31.675 31.700 0.064 0.000 0.784 28 L N -2.793 118.517 121.223 0.145 0.000 2.013 28 L HA -0.167 4.131 4.340 -0.070 0.000 0.212 28 L C 1.504 178.434 176.870 0.100 0.000 1.073 28 L CA 1.082 56.000 54.840 0.131 0.000 0.753 28 L CB -0.878 41.276 42.059 0.160 0.000 0.890 28 L HN -0.050 nan 8.230 nan 0.000 0.432 32 A N 2.570 125.458 122.820 0.112 0.000 2.445 32 A HA 0.300 4.578 4.320 -0.070 0.000 0.242 32 A C 0.130 177.839 177.584 0.207 0.000 1.075 32 A CA -0.215 51.970 52.037 0.247 0.000 0.777 32 A CB 0.224 19.510 19.000 0.476 0.000 1.013 32 A HN 0.424 nan 8.150 nan 0.000 0.493 33 R N 1.409 122.044 120.500 0.225 0.000 2.486 33 R HA 0.234 4.532 4.340 -0.070 0.000 0.303 33 R C 1.222 177.673 176.300 0.251 0.000 0.958 33 R CA 1.389 57.593 56.100 0.173 0.000 1.077 33 R CB -0.479 29.904 30.300 0.139 0.000 0.921 33 R HN 1.809 nan 8.270 nan 0.000 0.406 34 G N 3.053 111.931 108.800 0.130 0.000 2.155 34 G HA2 -0.333 3.586 3.960 -0.070 0.000 0.257 34 G HA3 -0.333 3.586 3.960 -0.070 0.000 0.257 34 G C 0.143 175.083 174.900 0.068 0.000 0.983 34 G CA 0.191 45.387 45.100 0.159 0.000 0.676 34 G HN 0.745 nan 8.290 nan 0.000 0.528 35 C N 1.587 120.781 119.300 -0.177 0.000 2.415 35 C HA 0.648 5.067 4.460 -0.070 0.000 0.369 35 C C 1.127 175.710 174.990 -0.677 0.000 1.279 35 C CA -0.610 58.075 59.018 -0.555 0.000 1.886 35 C CB -0.393 26.956 27.740 -0.652 0.000 2.468 35 C HN 0.443 nan 8.230 nan 0.000 0.553 36 H N 3.781 122.691 119.070 -0.267 0.000 2.510 36 H HA 0.361 4.876 4.556 -0.068 0.000 0.266 36 H C 0.677 175.883 175.328 -0.204 0.000 1.146 36 H CA 0.628 56.572 56.048 -0.174 0.000 0.993 36 H CB 0.468 30.166 29.762 -0.106 0.000 1.727 36 H HN 0.966 nan 8.280 nan 0.000 0.590 37 G N 0.227 108.882 108.800 -0.241 0.000 2.343 37 G HA2 0.212 4.130 3.960 -0.070 0.000 0.298 37 G HA3 0.212 4.130 3.960 -0.070 0.000 0.298 37 G C -1.850 172.843 174.900 -0.346 0.000 1.644 37 G CA -0.784 44.182 45.100 -0.224 0.000 0.958 37 G HN 0.058 nan 8.290 nan 0.000 0.702 38 V N 0.365 120.097 119.914 -0.303 0.000 2.569 38 V HA 0.869 4.947 4.120 -0.070 0.000 0.301 38 V C 0.317 176.257 176.094 -0.256 0.000 1.044 38 V CA -0.075 61.996 62.300 -0.381 0.000 0.874 38 V CB 1.282 32.830 31.823 -0.459 0.000 1.002 38 V HN 2.007 nan 8.190 nan 0.000 0.424 39 A N 4.488 127.170 122.820 -0.230 0.000 2.435 39 A HA 0.966 5.245 4.320 -0.070 0.000 0.304 39 A C -1.592 175.887 177.584 -0.175 0.000 1.064 39 A CA -0.627 51.295 52.037 -0.192 0.000 0.727 39 A CB 1.861 20.783 19.000 -0.131 0.000 1.284 39 A HN 0.879 nan 8.150 nan 0.000 0.415 40 L N 2.653 123.744 121.223 -0.220 0.000 2.333 40 L HA 0.589 4.887 4.340 -0.070 0.000 0.280 40 L C -0.894 175.876 176.870 -0.166 0.000 1.004 40 L CA -0.011 54.788 54.840 -0.068 0.000 0.820 40 L CB 1.088 43.137 42.059 -0.017 0.000 1.247 40 L HN 0.769 nan 8.230 nan 0.000 0.416 41 H N 4.063 123.237 119.070 0.173 0.000 2.679 41 H HA 0.520 5.034 4.556 -0.070 0.000 0.367 41 H C -0.935 174.499 175.328 0.176 0.000 1.162 41 H CA -0.851 55.278 56.048 0.135 0.000 1.181 41 H CB 2.479 32.279 29.762 0.063 0.000 1.693 41 H HN 0.520 nan 8.280 nan 0.000 0.538 42 R N 1.111 121.695 120.500 0.140 0.000 2.534 42 R HA 0.234 4.532 4.340 -0.070 0.000 0.301 42 R C -0.453 175.773 176.300 -0.124 0.000 0.961 42 R CA -0.516 55.475 56.100 -0.182 0.000 0.871 42 R CB 1.602 31.718 30.300 -0.307 0.000 1.170 42 R HN 0.568 nan 8.270 nan 0.000 0.446 43 S N 3.364 118.959 115.700 -0.175 0.000 2.537 43 S HA 0.080 4.508 4.470 -0.070 0.000 0.286 43 S C 1.489 176.031 174.600 -0.097 0.000 1.299 43 S CA -0.315 57.825 58.200 -0.100 0.000 1.067 43 S CB 0.402 63.549 63.200 -0.088 0.000 0.864 43 S HN 0.627 nan 8.310 nan 0.000 0.494 44 I N 4.028 124.566 120.570 -0.053 0.000 2.333 44 I HA -0.066 4.063 4.170 -0.070 0.000 0.246 44 I C 2.080 178.175 176.117 -0.036 0.000 1.106 44 I CA 1.024 62.300 61.300 -0.040 0.000 1.411 44 I CB -0.135 37.852 38.000 -0.021 0.000 1.082 44 I HN 0.613 nan 8.210 nan 0.000 0.420 45 E N 0.877 121.058 120.200 -0.032 0.000 2.216 45 E HA 0.063 4.372 4.350 -0.070 0.000 0.192 45 E C 0.603 177.185 176.600 -0.029 0.000 0.988 45 E CA 0.727 57.112 56.400 -0.025 0.000 0.834 45 E CB 0.091 29.779 29.700 -0.020 0.000 0.772 45 E HN 0.378 nan 8.360 nan 0.000 0.479 46 A N 0.662 123.457 122.820 -0.042 0.000 2.893 46 A HA 0.377 4.655 4.320 -0.070 0.000 0.333 46 A C -2.202 175.337 177.584 -0.075 0.000 1.152 46 A CA -1.242 50.770 52.037 -0.042 0.000 0.782 46 A CB 0.543 19.525 19.000 -0.031 0.000 1.108 46 A HN -0.095 nan 8.150 nan 0.000 0.469 47 P HA -0.154 nan 4.420 nan 0.000 0.225 47 P C 1.084 178.312 177.300 -0.120 0.000 1.148 47 P CA 1.167 64.198 63.100 -0.115 0.000 0.779 47 P CB 0.201 31.868 31.700 -0.055 0.000 0.780 48 Q N -1.064 118.716 119.800 -0.034 0.000 2.472 48 Q HA 0.022 4.320 4.340 -0.070 0.000 0.208 48 Q C 0.441 176.474 176.000 0.055 0.000 0.958 48 Q CA 0.425 56.258 55.803 0.049 0.000 0.932 48 Q CB -0.029 28.741 28.738 0.053 0.000 1.007 48 Q HN 0.335 nan 8.270 nan 0.000 0.508 49 R N 0.018 120.477 120.500 -0.067 0.000 2.407 49 R HA 0.468 4.766 4.340 -0.070 0.000 0.303 49 R C -1.235 174.989 176.300 -0.127 0.000 0.981 49 R CA -0.355 55.736 56.100 -0.015 0.000 0.905 49 R CB 1.048 31.337 30.300 -0.018 0.000 1.099 49 R HN -0.018 nan 8.270 nan 0.000 0.459 50 Y N -0.526 119.807 120.300 0.054 0.000 2.605 50 Y HA 0.380 4.891 4.550 -0.065 0.000 0.343 50 Y C -0.056 175.917 175.900 0.122 0.000 1.036 50 Y CA -0.784 57.396 58.100 0.134 0.000 1.065 50 Y CB 2.795 41.409 38.460 0.257 0.000 1.288 50 Y HN 0.404 nan 8.280 nan 0.000 0.481 51 T N 2.925 117.677 114.554 0.330 0.000 2.847 51 T HA 0.371 4.679 4.350 -0.070 0.000 0.291 51 T C -1.321 173.524 174.700 0.242 0.000 0.998 51 T CA -0.492 61.740 62.100 0.221 0.000 0.967 51 T CB 0.876 69.828 68.868 0.139 0.000 0.954 51 T HN 0.351 nan 8.240 nan 0.000 0.441 52 L N 4.832 126.157 121.223 0.169 0.000 2.290 52 L HA 0.585 4.883 4.340 -0.070 0.000 0.284 52 L C -0.729 176.114 176.870 -0.045 0.000 1.078 52 L CA -0.140 54.733 54.840 0.054 0.000 0.815 52 L CB 0.759 42.823 42.059 0.009 0.000 1.162 52 L HN 0.449 nan 8.230 nan 0.000 0.435 53 V N 6.101 125.976 119.914 -0.066 0.000 2.378 53 V HA 0.481 4.559 4.120 -0.070 0.000 0.288 53 V C -0.449 175.499 176.094 -0.243 0.000 1.016 53 V CA -0.663 61.571 62.300 -0.110 0.000 0.840 53 V CB 1.621 33.445 31.823 0.001 0.000 0.994 53 V HN 0.476 nan 8.190 nan 0.000 0.431 54 V N 3.813 123.535 119.914 -0.320 0.000 2.448 54 V HA 0.453 4.531 4.120 -0.070 0.000 0.295 54 V C -0.473 175.318 176.094 -0.505 0.000 1.025 54 V CA -0.787 61.187 62.300 -0.543 0.000 0.859 54 V CB 2.044 33.439 31.823 -0.713 0.000 0.988 54 V HN 0.789 nan 8.190 nan 0.000 0.431 55 D N 4.054 124.134 120.400 -0.533 0.000 2.280 55 D HA 0.312 4.910 4.640 -0.070 0.000 0.243 55 D C -0.908 175.117 176.300 -0.460 0.000 1.129 55 D CA 0.136 53.942 54.000 -0.323 0.000 0.848 55 D CB 1.383 42.089 40.800 -0.157 0.000 1.107 55 D HN 0.481 nan 8.370 nan 0.000 0.471 56 W N 0.705 122.017 121.300 0.019 0.000 2.761 56 W HA 0.235 4.850 4.660 -0.075 0.000 0.340 56 W C 1.452 178.013 176.519 0.071 0.000 1.072 56 W CA -0.712 56.664 57.345 0.051 0.000 1.215 56 W CB 1.350 30.830 29.460 0.034 0.000 1.420 56 W HN 0.330 nan 8.180 nan 0.000 0.519 57 E N 0.302 120.722 120.200 0.366 0.000 2.072 57 E HA -0.108 4.201 4.350 -0.070 0.000 0.191 57 E C 0.860 177.530 176.600 0.117 0.000 0.985 57 E CA 1.389 57.910 56.400 0.200 0.000 0.801 57 E CB 0.179 30.002 29.700 0.205 0.000 0.750 57 E HN 0.424 nan 8.360 nan 0.000 0.452 58 T N -3.614 111.021 114.554 0.135 0.000 2.896 58 T HA 0.285 4.593 4.350 -0.070 0.000 0.297 58 T C 0.955 175.645 174.700 -0.017 0.000 1.108 58 T CA -0.878 61.241 62.100 0.031 0.000 1.004 58 T CB 1.792 70.655 68.868 -0.009 0.000 1.159 58 T HN -0.201 nan 8.240 nan 0.000 0.499 59 V N 1.179 121.021 119.914 -0.121 0.000 2.407 59 V HA -0.110 3.968 4.120 -0.070 0.000 0.248 59 V C 2.282 178.183 176.094 -0.321 0.000 1.055 59 V CA 2.003 64.121 62.300 -0.303 0.000 1.049 59 V CB -0.717 30.854 31.823 -0.421 0.000 0.662 59 V HN 0.881 nan 8.190 nan 0.000 0.455 60 D N 0.087 120.358 120.400 -0.215 0.000 2.178 60 D HA -0.132 4.466 4.640 -0.070 0.000 0.202 60 D C 2.000 178.170 176.300 -0.216 0.000 0.974 60 D CA 1.128 55.006 54.000 -0.203 0.000 0.841 60 D CB -0.478 40.245 40.800 -0.129 0.000 0.953 60 D HN 0.567 nan 8.370 nan 0.000 0.478 61 N N -0.523 118.072 118.700 -0.174 0.000 2.149 61 N HA -0.142 4.556 4.740 -0.070 0.000 0.188 61 N C 1.169 176.362 175.510 -0.528 0.000 1.019 61 N CA 0.632 53.588 53.050 -0.157 0.000 0.857 61 N CB 0.032 38.585 38.487 0.109 0.000 0.997 61 N HN 0.387 nan 8.380 nan 0.000 0.426 65 D N 0.614 120.929 120.400 -0.142 0.000 2.078 65 D HA -0.120 4.478 4.640 -0.070 0.000 0.193 65 D C 1.821 178.090 176.300 -0.051 0.000 0.990 65 D CA 2.085 56.042 54.000 -0.072 0.000 0.827 65 D CB -0.151 40.636 40.800 -0.021 0.000 0.975 65 D HN 0.431 nan 8.370 nan 0.000 0.451 66 F N 2.017 121.842 119.950 -0.208 0.000 2.146 66 F HA -0.089 4.403 4.527 -0.058 0.000 0.298 66 F C 2.219 177.921 175.800 -0.163 0.000 1.096 66 F CA 1.135 59.054 58.000 -0.135 0.000 1.275 66 F CB 0.076 39.002 39.000 -0.124 0.000 1.008 66 F HN -0.256 nan 8.300 nan 0.000 0.480 67 R N 0.423 120.712 120.500 -0.352 0.000 2.152 67 R HA -0.114 4.185 4.340 -0.070 0.000 0.232 67 R C 1.835 177.997 176.300 -0.230 0.000 1.117 67 R CA 1.223 57.009 56.100 -0.523 0.000 0.981 67 R CB -0.732 29.282 30.300 -0.477 0.000 0.870 67 R HN 0.529 nan 8.270 nan 0.000 0.451 68 Q N 0.428 120.130 119.800 -0.163 0.000 2.360 68 Q HA 0.041 4.339 4.340 -0.070 0.000 0.202 68 Q C 0.280 176.241 176.000 -0.065 0.000 0.915 68 Q CA -0.018 55.740 55.803 -0.075 0.000 0.943 68 Q CB 0.620 29.318 28.738 -0.067 0.000 1.064 68 Q HN 0.170 nan 8.270 nan 0.000 0.511 69 S N -1.209 114.418 115.700 -0.122 0.000 2.646 69 S HA 0.510 4.938 4.470 -0.070 0.000 0.276 69 S C 0.973 175.521 174.600 -0.087 0.000 1.222 69 S CA -0.269 57.871 58.200 -0.101 0.000 1.014 69 S CB 1.769 64.895 63.200 -0.122 0.000 0.991 69 S HN 0.160 nan 8.310 nan 0.000 0.533 70 A N 0.952 123.739 122.820 -0.055 0.000 2.067 70 A HA -0.036 4.243 4.320 -0.070 0.000 0.219 70 A C 1.577 179.129 177.584 -0.053 0.000 1.158 70 A CA 1.378 53.389 52.037 -0.045 0.000 0.661 70 A CB -0.841 18.143 19.000 -0.027 0.000 0.801 70 A HN 0.858 nan 8.150 nan 0.000 0.452 71 D N -1.112 119.249 120.400 -0.065 0.000 2.219 71 D HA -0.099 4.499 4.640 -0.070 0.000 0.205 71 D C 1.447 177.710 176.300 -0.061 0.000 0.970 71 D CA 0.777 54.759 54.000 -0.030 0.000 0.851 71 D CB -0.335 40.487 40.800 0.036 0.000 0.943 71 D HN 0.467 nan 8.370 nan 0.000 0.488 72 F N 2.118 121.771 119.950 -0.495 0.000 2.134 72 F HA -0.173 4.345 4.527 -0.015 0.000 0.299 72 F C 2.082 177.868 175.800 -0.024 0.000 1.097 72 F CA 1.230 58.964 58.000 -0.443 0.000 1.264 72 F CB -0.197 38.396 39.000 -0.678 0.000 1.001 72 F HN -0.147 nan 8.300 nan 0.000 0.479 73 Q N 0.159 119.816 119.800 -0.238 0.000 2.170 73 Q HA -0.218 4.080 4.340 -0.070 0.000 0.203 73 Q C 2.093 178.002 176.000 -0.151 0.000 0.976 73 Q CA 1.733 57.382 55.803 -0.257 0.000 0.858 73 Q CB -0.651 28.003 28.738 -0.141 0.000 0.907 73 Q HN 0.512 nan 8.270 nan 0.000 0.433 74 E N 0.640 120.808 120.200 -0.053 0.000 2.112 74 E HA -0.121 4.187 4.350 -0.070 0.000 0.190 74 E C 1.576 178.211 176.600 0.058 0.000 0.979 74 E CA 0.734 57.133 56.400 -0.002 0.000 0.814 74 E CB -0.376 29.343 29.700 0.030 0.000 0.762 74 E HN 0.485 nan 8.360 nan 0.000 0.460 75 W N 1.300 122.587 121.300 -0.022 0.000 2.318 75 W HA -0.241 4.375 4.660 -0.073 0.000 0.313 75 W C 1.443 177.967 176.519 0.009 0.000 1.221 75 W CA 1.527 58.920 57.345 0.079 0.000 1.266 75 W CB -0.198 29.426 29.460 0.274 0.000 1.150 75 W HN 0.051 nan 8.180 nan 0.000 0.496 76 R N 0.789 121.192 120.500 -0.162 0.000 2.092 76 R HA -0.099 4.200 4.340 -0.070 0.000 0.231 76 R C 2.135 178.254 176.300 -0.302 0.000 1.119 76 R CA 1.397 57.310 56.100 -0.313 0.000 0.970 76 R CB -0.735 29.379 30.300 -0.309 0.000 0.864 76 R HN 0.311 nan 8.270 nan 0.000 0.440 77 K N 0.315 120.586 120.400 -0.216 0.000 2.097 77 K HA -0.066 4.212 4.320 -0.070 0.000 0.206 77 K C 2.161 178.640 176.600 -0.201 0.000 1.049 77 K CA 1.011 57.192 56.287 -0.177 0.000 0.933 77 K CB -0.113 32.317 32.500 -0.118 0.000 0.717 77 K HN 0.078 nan 8.250 nan 0.000 0.442 78 L N -0.030 121.056 121.223 -0.228 0.000 2.131 78 L HA -0.109 4.189 4.340 -0.070 0.000 0.206 78 L C 2.019 178.672 176.870 -0.362 0.000 1.087 78 L CA 0.822 55.518 54.840 -0.241 0.000 0.767 78 L CB 0.056 42.010 42.059 -0.174 0.000 0.917 78 L HN 0.104 nan 8.230 nan 0.000 0.441 79 V N -6.125 113.438 119.914 -0.584 0.000 3.497 79 V HA 0.381 4.459 4.120 -0.070 0.000 0.272 79 V C 2.009 177.568 176.094 -0.890 0.000 1.474 79 V CA 0.478 62.386 62.300 -0.653 0.000 1.025 79 V CB -0.350 30.993 31.823 -0.801 0.000 0.820 79 V HN 0.196 nan 8.190 nan 0.000 0.437 80 G N 1.225 109.522 108.800 -0.837 0.000 2.505 80 G HA2 -0.340 3.579 3.960 -0.070 0.000 0.220 80 G HA3 -0.340 3.579 3.960 -0.070 0.000 0.220 80 G C 1.433 176.018 174.900 -0.524 0.000 1.145 80 G CA 1.991 46.632 45.100 -0.765 0.000 0.761 80 G HN 0.871 nan 8.290 nan 0.000 0.571 81 E N -0.501 119.494 120.200 -0.341 0.000 2.338 81 E HA -0.054 4.254 4.350 -0.070 0.000 0.197 81 E C 2.236 178.743 176.600 -0.156 0.000 1.007 81 E CA 1.279 57.567 56.400 -0.187 0.000 0.849 81 E CB -0.958 28.661 29.700 -0.136 0.000 0.774 81 E HN 0.560 nan 8.360 nan 0.000 0.506 82 C N 0.044 119.199 119.300 -0.243 0.000 2.464 82 C HA 0.289 4.708 4.460 -0.070 0.000 0.278 82 C C 0.767 175.743 174.990 -0.024 0.000 1.375 82 C CA -0.926 58.015 59.018 -0.129 0.000 1.761 82 C CB -1.143 26.549 27.740 -0.081 0.000 1.944 82 C HN 0.550 nan 8.230 nan 0.000 0.509 83 F N 0.958 120.853 119.950 -0.092 0.000 2.471 83 F HA 0.350 4.840 4.527 -0.062 0.000 0.353 83 F C 1.263 177.033 175.800 -0.051 0.000 1.113 83 F CA -0.599 57.346 58.000 -0.091 0.000 1.262 83 F CB 0.062 39.041 39.000 -0.036 0.000 1.146 83 F HN 0.085 nan 8.300 nan 0.000 0.578 84 A N 2.064 124.969 122.820 0.142 0.000 1.984 84 A HA 0.113 4.391 4.320 -0.070 0.000 0.214 84 A C 0.420 178.045 177.584 0.070 0.000 1.173 84 A CA 0.897 52.979 52.037 0.075 0.000 0.673 84 A CB -0.318 18.706 19.000 0.041 0.000 0.830 84 A HN 0.815 nan 8.150 nan 0.000 0.453 85 E N -1.583 118.653 120.200 0.060 0.000 2.447 85 E HA 0.501 4.810 4.350 -0.070 0.000 0.279 85 E C -3.224 173.376 176.600 0.001 0.000 1.053 85 E CA -2.388 54.039 56.400 0.045 0.000 0.840 85 E CB 0.425 30.136 29.700 0.018 0.000 1.409 85 E HN -0.110 nan 8.360 nan 0.000 0.461 86 P HA 0.201 nan 4.420 nan 0.000 0.268 86 P C -2.440 174.799 177.300 -0.101 0.000 1.204 86 P CA -0.732 62.365 63.100 -0.005 0.000 0.768 86 P CB -0.176 31.568 31.700 0.074 0.000 0.842 87 P HA 0.035 nan 4.420 nan 0.000 0.267 87 P C -0.545 176.736 177.300 -0.031 0.000 1.200 87 P CA 0.189 63.185 63.100 -0.172 0.000 0.772 87 P CB 0.383 31.966 31.700 -0.195 0.000 0.855 88 Q N 0.979 120.774 119.800 -0.009 0.000 2.314 88 Q HA 0.352 4.650 4.340 -0.070 0.000 0.257 88 Q C -0.788 175.247 176.000 0.059 0.000 0.975 88 Q CA -0.524 55.300 55.803 0.034 0.000 0.933 88 Q CB 0.896 29.655 28.738 0.035 0.000 1.195 88 Q HN 0.196 nan 8.270 nan 0.000 0.426 89 V N 4.467 124.421 119.914 0.067 0.000 2.448 89 V HA 0.380 4.458 4.120 -0.070 0.000 0.295 89 V C -0.067 176.049 176.094 0.036 0.000 1.025 89 V CA -0.701 61.612 62.300 0.022 0.000 0.859 89 V CB 1.235 33.092 31.823 0.057 0.000 0.988 89 V HN 0.817 nan 8.190 nan 0.000 0.431 90 H N 2.877 121.848 119.070 -0.165 0.000 2.931 90 H HA 0.698 5.212 4.556 -0.070 0.000 0.331 90 H C -1.663 173.426 175.328 -0.398 0.000 1.273 90 H CA -0.896 55.054 56.048 -0.163 0.000 1.171 90 H CB 1.948 31.695 29.762 -0.024 0.000 1.898 90 H HN 0.642 nan 8.280 nan 0.000 0.562 91 H N -0.688 118.405 119.070 0.037 0.000 2.622 91 H HA 0.499 5.012 4.556 -0.071 0.000 0.363 91 H C -0.526 174.841 175.328 0.064 0.000 1.151 91 H CA -0.674 55.365 56.048 -0.014 0.000 1.184 91 H CB 2.269 32.060 29.762 0.047 0.000 1.643 91 H HN 0.563 nan 8.280 nan 0.000 0.531 92 E N 0.920 121.193 120.200 0.121 0.000 2.392 92 E HA 0.383 4.691 4.350 -0.070 0.000 0.269 92 E C -1.031 175.639 176.600 0.116 0.000 0.924 92 E CA -1.070 55.410 56.400 0.133 0.000 0.784 92 E CB 2.880 32.642 29.700 0.103 0.000 1.292 92 E HN 0.424 nan 8.360 nan 0.000 0.447 93 Q N 1.018 120.897 119.800 0.132 0.000 2.372 93 Q HA 0.268 4.566 4.340 -0.070 0.000 0.273 93 Q C -1.371 174.763 176.000 0.224 0.000 1.078 93 Q CA -0.767 55.139 55.803 0.171 0.000 0.806 93 Q CB 2.255 31.092 28.738 0.166 0.000 1.332 93 Q HN 0.238 nan 8.270 nan 0.000 0.435 94 K N 2.361 122.923 120.400 0.271 0.000 2.349 94 K HA 0.137 4.415 4.320 -0.070 0.000 0.289 94 K C 0.016 176.687 176.600 0.119 0.000 1.064 94 K CA -0.022 56.370 56.287 0.175 0.000 0.947 94 K CB 0.653 33.233 32.500 0.133 0.000 1.007 94 K HN 0.463 nan 8.250 nan 0.000 0.478 95 V N 5.272 125.213 119.914 0.045 0.000 2.685 95 V HA 0.082 4.160 4.120 -0.070 0.000 0.244 95 V C 0.743 176.788 176.094 -0.082 0.000 1.054 95 V CA 0.692 62.976 62.300 -0.027 0.000 1.076 95 V CB -0.224 31.606 31.823 0.012 0.000 0.725 95 V HN 0.687 nan 8.190 nan 0.000 0.467 96 L N 0.000 121.194 121.223 -0.048 0.000 2.949 96 L HA 0.000 4.298 4.340 -0.070 0.000 0.249 96 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 96 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502