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 1hst_1_B DATA FIRST_RESID 24 DATA SEQUENCE SHPTYSEMIA AAIRAEKSRG GSSRQSIQKY IKSHYKVGHN ADLQIKLSIR DATA SEQUENCE RLLAAGVLKQ TKGVGASGSF RLAK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.000 24 S C 0.000 174.655 174.600 0.092 0.000 0.000 24 S CA 0.000 58.219 58.200 0.032 0.000 0.000 24 S CB 0.000 63.237 63.200 0.063 0.000 0.000 25 H N -1.383 117.697 119.070 0.017 0.000 3.289 25 H HA 0.152 4.709 4.556 0.001 0.000 0.392 25 H C -3.468 171.792 175.328 -0.114 0.000 1.499 25 H CA -0.925 55.106 56.048 -0.029 0.000 1.881 25 H CB -1.299 28.416 29.762 -0.077 0.000 2.641 25 H HN 0.713 nan 8.280 nan 0.000 0.496 26 P HA 0.073 nan 4.420 nan 0.000 0.272 26 P C 0.380 177.665 177.300 -0.025 0.000 1.254 26 P CA 0.145 63.218 63.100 -0.045 0.000 0.795 26 P CB 0.357 32.008 31.700 -0.082 0.000 1.022 27 T N -2.429 112.109 114.554 -0.026 0.000 2.791 27 T HA -0.023 4.328 4.350 0.001 0.000 0.323 27 T C 1.033 175.690 174.700 -0.071 0.000 1.082 27 T CA 0.076 62.187 62.100 0.019 0.000 1.084 27 T CB -0.207 68.682 68.868 0.035 0.000 0.992 27 T HN 0.250 nan 8.240 nan 0.000 0.547 28 Y N 0.714 121.001 120.300 -0.022 0.000 2.256 28 Y HA -0.116 4.435 4.550 0.002 0.000 0.288 28 Y C 3.118 178.978 175.900 -0.068 0.000 1.155 28 Y CA 1.761 59.821 58.100 -0.067 0.000 1.203 28 Y CB -0.683 37.751 38.460 -0.044 0.000 0.980 28 Y HN 0.677 nan 8.280 nan 0.000 0.530 29 S N -0.313 115.424 115.700 0.061 0.000 2.399 29 S HA -0.204 4.267 4.470 0.001 0.000 0.231 29 S C 1.779 176.360 174.600 -0.032 0.000 1.022 29 S CA 1.529 59.733 58.200 0.007 0.000 0.983 29 S CB -0.228 62.973 63.200 0.002 0.000 0.803 29 S HN 0.565 nan 8.310 nan 0.000 0.480 30 E N 0.748 120.911 120.200 -0.061 0.000 2.112 30 E HA 0.060 4.411 4.350 0.001 0.000 0.190 30 E C 2.098 178.635 176.600 -0.105 0.000 0.979 30 E CA 0.679 57.035 56.400 -0.074 0.000 0.814 30 E CB -0.138 29.515 29.700 -0.077 0.000 0.762 30 E HN 0.461 nan 8.360 nan 0.000 0.460 31 M N 0.320 119.792 119.600 -0.212 0.000 2.117 31 M HA -0.138 4.343 4.480 0.001 0.000 0.262 31 M C 2.293 178.558 176.300 -0.059 0.000 1.065 31 M CA 1.327 56.473 55.300 -0.257 0.000 1.114 31 M CB -0.269 31.992 32.600 -0.565 0.000 1.361 31 M HN 0.140 nan 8.290 nan 0.000 0.408 32 I N 0.198 120.740 120.570 -0.047 0.000 2.252 32 I HA -0.226 3.944 4.170 0.001 0.000 0.245 32 I C 2.715 178.805 176.117 -0.044 0.000 1.102 32 I CA 1.140 62.429 61.300 -0.018 0.000 1.385 32 I CB -0.494 37.496 38.000 -0.017 0.000 1.064 32 I HN 0.228 nan 8.210 nan 0.000 0.414 33 A N 0.702 123.494 122.820 -0.046 0.000 1.940 33 A HA -0.209 4.112 4.320 0.001 0.000 0.219 33 A C 2.509 180.050 177.584 -0.071 0.000 1.176 33 A CA 1.968 53.976 52.037 -0.048 0.000 0.631 33 A CB -0.813 18.166 19.000 -0.035 0.000 0.814 33 A HN 0.449 nan 8.150 nan 0.000 0.446 34 A N -0.284 122.498 122.820 -0.064 0.000 1.898 34 A HA 0.207 4.528 4.320 0.001 0.000 0.216 34 A C 2.490 179.854 177.584 -0.367 0.000 1.181 34 A CA 1.943 53.927 52.037 -0.088 0.000 0.620 34 A CB -0.939 18.125 19.000 0.107 0.000 0.819 34 A HN 1.040 nan 8.150 nan 0.000 0.442 35 A N -0.232 122.332 122.820 -0.427 0.000 1.930 35 A HA -0.015 4.306 4.320 0.001 0.000 0.217 35 A C 2.092 179.420 177.584 -0.426 0.000 1.175 35 A CA 1.441 53.014 52.037 -0.772 0.000 0.627 35 A CB -0.540 18.297 19.000 -0.272 0.000 0.815 35 A HN 0.483 nan 8.150 nan 0.000 0.443 36 I N -0.953 119.494 120.570 -0.205 0.000 2.202 36 I HA -0.217 3.954 4.170 0.001 0.000 0.242 36 I C 2.656 178.693 176.117 -0.133 0.000 1.091 36 I CA 1.226 62.458 61.300 -0.114 0.000 1.368 36 I CB -0.277 37.699 38.000 -0.040 0.000 1.058 36 I HN 0.215 nan 8.210 nan 0.000 0.410 37 R N 0.721 121.139 120.500 -0.137 0.000 2.152 37 R HA -0.083 4.258 4.340 0.001 0.000 0.232 37 R C 2.219 178.442 176.300 -0.129 0.000 1.117 37 R CA 1.182 57.218 56.100 -0.107 0.000 0.981 37 R CB -0.386 29.866 30.300 -0.079 0.000 0.870 37 R HN 0.357 nan 8.270 nan 0.000 0.451 38 A N 0.919 123.600 122.820 -0.233 0.000 2.168 38 A HA -0.111 4.210 4.320 0.001 0.000 0.215 38 A C 0.724 178.226 177.584 -0.136 0.000 1.152 38 A CA 0.473 52.379 52.037 -0.220 0.000 0.716 38 A CB -0.102 18.613 19.000 -0.476 0.000 0.794 38 A HN 0.267 nan 8.150 nan 0.000 0.465 39 E N 0.884 121.006 120.200 -0.130 0.000 2.063 39 E HA 0.344 4.695 4.350 0.001 0.000 0.265 39 E C -0.612 175.961 176.600 -0.045 0.000 0.919 39 E CA -0.441 55.916 56.400 -0.072 0.000 0.756 39 E CB 0.306 29.963 29.700 -0.071 0.000 1.120 39 E HN 0.276 nan 8.360 nan 0.000 0.414 40 K N 2.443 122.826 120.400 -0.028 0.000 2.238 40 K HA 0.573 4.894 4.320 0.001 0.000 0.239 40 K C -0.464 176.130 176.600 -0.011 0.000 0.987 40 K CA -0.272 56.004 56.287 -0.018 0.000 0.857 40 K CB 1.862 34.354 32.500 -0.013 0.000 1.154 40 K HN 0.842 nan 8.250 nan 0.000 0.439 41 S N 0.015 115.709 115.700 -0.010 0.000 4.055 41 S HA -0.166 4.305 4.470 0.001 0.000 0.634 41 S C -0.530 174.064 174.600 -0.011 0.000 1.655 41 S CA -0.698 57.498 58.200 -0.008 0.000 2.183 41 S CB -0.729 62.467 63.200 -0.006 0.000 0.321 41 S HN 0.729 nan 8.310 nan 0.000 1.393 42 R N 2.173 122.666 120.500 -0.012 0.000 2.474 42 R HA 0.322 4.663 4.340 0.001 0.000 0.339 42 R C 1.834 178.124 176.300 -0.016 0.000 1.033 42 R CA 0.764 56.856 56.100 -0.015 0.000 0.997 42 R CB -0.636 29.653 30.300 -0.018 0.000 0.963 42 R HN 0.805 nan 8.270 nan 0.000 0.438 43 G N 2.754 111.545 108.800 -0.015 0.000 2.479 43 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 43 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 43 G C 0.836 175.729 174.900 -0.012 0.000 1.115 43 G CA 0.505 45.594 45.100 -0.019 0.000 0.757 43 G HN 0.664 nan 8.290 nan 0.000 0.560 44 G N 1.019 109.814 108.800 -0.009 0.000 2.687 44 G HA2 0.360 4.320 3.960 0.001 0.000 0.288 44 G HA3 0.360 4.320 3.960 0.001 0.000 0.288 44 G C 0.317 175.205 174.900 -0.020 0.000 0.713 44 G CA -0.128 44.966 45.100 -0.009 0.000 2.023 44 G HN 0.264 nan 8.290 nan 0.000 0.529 45 S N 0.540 116.250 115.700 0.016 0.000 2.593 45 S HA 0.465 4.936 4.470 0.001 0.000 0.269 45 S C 1.065 175.669 174.600 0.007 0.000 1.334 45 S CA -0.354 57.856 58.200 0.017 0.000 1.015 45 S CB 1.303 64.523 63.200 0.032 0.000 0.912 45 S HN 0.863 nan 8.310 nan 0.000 0.541 46 S N 1.259 116.952 115.700 -0.010 0.000 2.666 46 S HA 0.407 4.877 4.470 0.001 0.000 0.279 46 S C 1.059 175.727 174.600 0.112 0.000 1.149 46 S CA -0.840 57.325 58.200 -0.058 0.000 1.020 46 S CB 0.574 63.730 63.200 -0.072 0.000 1.127 46 S HN 0.713 nan 8.310 nan 0.000 0.537 47 R N -0.188 120.412 120.500 0.166 0.000 2.092 47 R HA -0.058 4.283 4.340 0.001 0.000 0.231 47 R C 2.503 178.885 176.300 0.136 0.000 1.119 47 R CA 1.163 57.403 56.100 0.234 0.000 0.970 47 R CB -0.402 30.037 30.300 0.231 0.000 0.864 47 R HN 0.797 nan 8.270 nan 0.000 0.440 48 Q N -0.004 119.850 119.800 0.089 0.000 2.046 48 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 48 Q C 1.892 177.940 176.000 0.080 0.000 0.975 48 Q CA 2.019 57.865 55.803 0.072 0.000 0.836 48 Q CB 0.060 28.826 28.738 0.047 0.000 0.896 48 Q HN 0.330 nan 8.270 nan 0.000 0.428 49 S N 1.053 116.797 115.700 0.074 0.000 2.359 49 S HA -0.188 4.283 4.470 0.001 0.000 0.223 49 S C 1.995 176.668 174.600 0.121 0.000 1.039 49 S CA 1.513 59.764 58.200 0.084 0.000 1.042 49 S CB -0.388 62.846 63.200 0.056 0.000 0.915 49 S HN 0.362 nan 8.310 nan 0.000 0.439 50 I N 1.337 121.983 120.570 0.126 0.000 2.226 50 I HA -0.252 3.919 4.170 0.001 0.000 0.245 50 I C 2.865 179.091 176.117 0.181 0.000 1.100 50 I CA 1.381 62.766 61.300 0.142 0.000 1.374 50 I CB -0.354 37.726 38.000 0.133 0.000 1.057 50 I HN 0.344 nan 8.210 nan 0.000 0.413 51 Q N 1.016 120.906 119.800 0.149 0.000 2.096 51 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 51 Q C 2.240 178.320 176.000 0.133 0.000 0.982 51 Q CA 1.771 57.655 55.803 0.135 0.000 0.850 51 Q CB 0.022 28.825 28.738 0.107 0.000 0.901 51 Q HN 0.317 nan 8.270 nan 0.000 0.422 52 K N -0.950 119.528 120.400 0.129 0.000 2.243 52 K HA -0.135 4.186 4.320 0.001 0.000 0.201 52 K C 1.877 178.566 176.600 0.149 0.000 1.051 52 K CA 0.617 56.970 56.287 0.109 0.000 0.970 52 K CB -0.074 32.479 32.500 0.088 0.000 0.755 52 K HN 0.270 nan 8.250 nan 0.000 0.465 53 Y N 1.326 121.675 120.300 0.083 0.000 2.145 53 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 53 Y C 1.784 177.774 175.900 0.151 0.000 1.145 53 Y CA 1.607 59.767 58.100 0.100 0.000 1.148 53 Y CB -0.081 38.387 38.460 0.013 0.000 0.981 53 Y HN -0.040 nan 8.280 nan 0.000 0.507 54 I N 0.227 120.980 120.570 0.306 0.000 2.361 54 I HA -0.310 3.861 4.170 0.001 0.000 0.251 54 I C 2.233 178.436 176.117 0.144 0.000 1.133 54 I CA 1.449 62.924 61.300 0.292 0.000 1.413 54 I CB -0.301 37.822 38.000 0.206 0.000 1.073 54 I HN 0.207 nan 8.210 nan 0.000 0.424 55 K N 0.246 120.692 120.400 0.077 0.000 2.148 55 K HA -0.119 4.202 4.320 0.001 0.000 0.204 55 K C 2.102 178.675 176.600 -0.045 0.000 1.050 55 K CA 1.801 58.098 56.287 0.017 0.000 0.942 55 K CB -0.095 32.414 32.500 0.014 0.000 0.724 55 K HN 0.402 nan 8.250 nan 0.000 0.446 56 S N -0.772 114.877 115.700 -0.085 0.000 2.503 56 S HA 0.017 4.488 4.470 0.001 0.000 0.215 56 S C 1.215 175.574 174.600 -0.403 0.000 1.003 56 S CA 0.131 58.206 58.200 -0.209 0.000 0.910 56 S CB -0.097 62.981 63.200 -0.203 0.000 0.790 56 S HN 0.312 nan 8.310 nan 0.000 0.514 57 H N 0.025 118.792 119.070 -0.506 0.000 2.586 57 H HA 0.473 5.029 4.556 0.001 0.000 0.273 57 H C -0.927 173.856 175.328 -0.909 0.000 0.997 57 H CA 0.059 55.642 56.048 -0.775 0.000 1.177 57 H CB 0.199 29.232 29.762 -1.216 0.000 1.471 57 H HN 0.421 nan 8.280 nan 0.000 0.538 58 Y N -1.002 119.248 120.300 -0.084 0.000 2.597 58 Y HA 0.322 4.872 4.550 0.001 0.000 0.340 58 Y C -0.447 175.403 175.900 -0.083 0.000 1.097 58 Y CA -1.561 56.494 58.100 -0.076 0.000 1.037 58 Y CB 1.159 39.543 38.460 -0.125 0.000 1.305 58 Y HN -0.322 nan 8.280 nan 0.000 0.463 59 K N 1.531 122.012 120.400 0.135 0.000 2.220 59 K HA 0.510 4.830 4.320 0.001 0.000 0.283 59 K C -1.025 175.638 176.600 0.104 0.000 1.098 59 K CA -0.061 56.281 56.287 0.091 0.000 0.928 59 K CB 0.645 33.210 32.500 0.108 0.000 1.214 59 K HN 0.443 nan 8.250 nan 0.000 0.442 60 V N 1.700 121.627 119.914 0.021 0.000 3.001 60 V HA 0.749 4.869 4.120 0.001 0.000 0.314 60 V C 0.403 176.521 176.094 0.039 0.000 1.099 60 V CA -0.573 61.704 62.300 -0.038 0.000 0.989 60 V CB 2.140 33.882 31.823 -0.135 0.000 1.040 60 V HN 0.792 nan 8.190 nan 0.000 0.434 61 G N 0.913 109.778 108.800 0.109 0.000 2.574 61 G HA2 0.245 4.206 3.960 0.001 0.000 0.248 61 G HA3 0.245 4.206 3.960 0.001 0.000 0.248 61 G C 0.270 175.180 174.900 0.018 0.000 1.422 61 G CA 0.141 45.297 45.100 0.094 0.000 1.051 61 G HN 0.856 nan 8.290 nan 0.000 0.560 62 H N -0.681 118.428 119.070 0.064 0.000 2.502 62 H HA 0.077 4.634 4.556 0.002 0.000 0.283 62 H C 0.946 176.298 175.328 0.039 0.000 1.015 62 H CA 0.747 56.822 56.048 0.046 0.000 1.298 62 H CB 0.379 30.162 29.762 0.034 0.000 1.411 62 H HN 0.158 nan 8.280 nan 0.000 0.556 63 N N 0.582 119.365 118.700 0.138 0.000 2.558 63 N HA 0.152 4.893 4.740 0.001 0.000 0.281 63 N C 0.885 176.405 175.510 0.015 0.000 1.219 63 N CA 0.404 53.492 53.050 0.063 0.000 0.942 63 N CB 0.690 39.197 38.487 0.034 0.000 1.241 63 N HN 0.307 nan 8.380 nan 0.000 0.511 64 A N 0.805 123.660 122.820 0.060 0.000 1.877 64 A HA -0.162 4.159 4.320 0.001 0.000 0.216 64 A C 1.784 179.396 177.584 0.047 0.000 1.186 64 A CA 1.288 53.388 52.037 0.103 0.000 0.620 64 A CB -0.122 18.955 19.000 0.129 0.000 0.822 64 A HN 0.233 nan 8.150 nan 0.000 0.443 65 D N -0.045 120.377 120.400 0.036 0.000 2.104 65 D HA -0.155 4.486 4.640 0.001 0.000 0.194 65 D C 2.006 178.301 176.300 -0.008 0.000 0.994 65 D CA 1.351 55.368 54.000 0.028 0.000 0.830 65 D CB -0.277 40.542 40.800 0.033 0.000 0.959 65 D HN 0.426 nan 8.370 nan 0.000 0.452 66 L N 0.781 121.982 121.223 -0.035 0.000 2.046 66 L HA -0.208 4.133 4.340 0.001 0.000 0.208 66 L C 2.713 179.505 176.870 -0.130 0.000 1.077 66 L CA 1.187 55.989 54.840 -0.062 0.000 0.747 66 L CB -0.252 41.774 42.059 -0.054 0.000 0.896 66 L HN 0.021 nan 8.230 nan 0.000 0.432 67 Q N -0.418 119.234 119.800 -0.247 0.000 2.119 67 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 67 Q C 2.277 178.049 176.000 -0.380 0.000 0.972 67 Q CA 1.316 56.826 55.803 -0.489 0.000 0.847 67 Q CB -0.044 28.050 28.738 -1.073 0.000 0.903 67 Q HN 0.532 nan 8.270 nan 0.000 0.433 68 I N 0.792 121.273 120.570 -0.148 0.000 2.142 68 I HA -0.282 3.889 4.170 0.001 0.000 0.240 68 I C 2.570 178.678 176.117 -0.015 0.000 1.078 68 I CA 0.970 62.295 61.300 0.042 0.000 1.343 68 I CB -0.245 37.830 38.000 0.125 0.000 1.046 68 I HN 0.072 nan 8.210 nan 0.000 0.405 69 K N 0.802 121.188 120.400 -0.022 0.000 2.034 69 K HA -0.245 4.076 4.320 0.001 0.000 0.214 69 K C 2.181 178.751 176.600 -0.049 0.000 1.051 69 K CA 1.895 58.170 56.287 -0.021 0.000 0.931 69 K CB -0.817 31.677 32.500 -0.010 0.000 0.715 69 K HN 0.137 nan 8.250 nan 0.000 0.446 70 L N 0.982 122.165 121.223 -0.068 0.000 2.042 70 L HA -0.145 4.195 4.340 0.001 0.000 0.210 70 L C 2.475 179.302 176.870 -0.071 0.000 1.076 70 L CA 2.170 56.967 54.840 -0.072 0.000 0.749 70 L CB -1.025 40.980 42.059 -0.090 0.000 0.893 70 L HN 0.174 nan 8.230 nan 0.000 0.432 71 S N -1.079 114.578 115.700 -0.071 0.000 2.387 71 S HA -0.087 4.384 4.470 0.001 0.000 0.226 71 S C 2.025 176.572 174.600 -0.088 0.000 1.026 71 S CA 1.283 59.454 58.200 -0.048 0.000 0.972 71 S CB -0.356 62.853 63.200 0.016 0.000 0.814 71 S HN 0.467 nan 8.310 nan 0.000 0.477 72 I N 1.414 121.906 120.570 -0.130 0.000 2.252 72 I HA -0.127 4.044 4.170 0.001 0.000 0.245 72 I C 2.737 178.725 176.117 -0.215 0.000 1.102 72 I CA 0.868 62.012 61.300 -0.260 0.000 1.385 72 I CB -0.250 37.518 38.000 -0.387 0.000 1.064 72 I HN 0.185 nan 8.210 nan 0.000 0.414 73 R N 0.727 121.152 120.500 -0.125 0.000 2.119 73 R HA -0.196 4.145 4.340 0.001 0.000 0.246 73 R C 2.330 178.588 176.300 -0.070 0.000 1.146 73 R CA 1.620 57.673 56.100 -0.078 0.000 0.962 73 R CB -0.593 29.679 30.300 -0.047 0.000 0.863 73 R HN 0.443 nan 8.270 nan 0.000 0.442 74 R N 0.066 120.525 120.500 -0.069 0.000 2.127 74 R HA 0.105 4.446 4.340 0.001 0.000 0.217 74 R C 2.389 178.654 176.300 -0.058 0.000 1.074 74 R CA 0.479 56.548 56.100 -0.052 0.000 0.991 74 R CB -0.099 30.176 30.300 -0.042 0.000 0.895 74 R HN 0.155 nan 8.270 nan 0.000 0.450 75 L N 0.204 121.376 121.223 -0.084 0.000 2.217 75 L HA -0.116 4.225 4.340 0.001 0.000 0.211 75 L C 1.825 178.642 176.870 -0.089 0.000 1.107 75 L CA 0.436 55.224 54.840 -0.087 0.000 0.783 75 L CB -0.199 41.793 42.059 -0.112 0.000 0.919 75 L HN 0.145 nan 8.230 nan 0.000 0.442 76 L N 0.101 121.258 121.223 -0.110 0.000 2.005 76 L HA -0.084 4.257 4.340 0.001 0.000 0.207 76 L C 2.818 179.668 176.870 -0.033 0.000 1.072 76 L CA 2.041 56.837 54.840 -0.072 0.000 0.744 76 L CB -1.390 40.627 42.059 -0.070 0.000 0.895 76 L HN 0.152 nan 8.230 nan 0.000 0.433 77 A N -0.697 122.103 122.820 -0.032 0.000 1.948 77 A HA -0.196 4.125 4.320 0.001 0.000 0.220 77 A C 2.391 179.965 177.584 -0.016 0.000 1.177 77 A CA 1.907 53.933 52.037 -0.019 0.000 0.636 77 A CB -0.809 18.179 19.000 -0.020 0.000 0.815 77 A HN 0.424 nan 8.150 nan 0.000 0.449 78 A N -1.953 120.854 122.820 -0.022 0.000 2.066 78 A HA 0.362 4.683 4.320 0.001 0.000 0.218 78 A C 1.951 179.527 177.584 -0.013 0.000 1.157 78 A CA 1.448 53.474 52.037 -0.017 0.000 0.670 78 A CB -0.897 18.090 19.000 -0.022 0.000 0.804 78 A HN 2.006 nan 8.150 nan 0.000 0.453 79 G N -1.932 106.859 108.800 -0.014 0.000 2.142 79 G HA2 -0.206 3.754 3.960 0.001 0.000 0.225 79 G HA3 -0.206 3.754 3.960 0.001 0.000 0.225 79 G C 0.686 175.581 174.900 -0.009 0.000 1.015 79 G CA 0.402 45.498 45.100 -0.007 0.000 0.716 79 G HN 0.620 nan 8.290 nan 0.000 0.508 80 V N 0.002 119.904 119.914 -0.021 0.000 2.426 80 V HA 0.258 4.378 4.120 0.001 0.000 0.242 80 V C 1.761 177.843 176.094 -0.019 0.000 1.036 80 V CA 1.313 63.600 62.300 -0.021 0.000 1.044 80 V CB -0.108 31.697 31.823 -0.031 0.000 0.688 80 V HN 0.415 nan 8.190 nan 0.000 0.462 81 L N 1.219 122.420 121.223 -0.036 0.000 2.292 81 L HA 0.382 4.723 4.340 0.001 0.000 0.284 81 L C -0.132 176.754 176.870 0.027 0.000 1.065 81 L CA -0.002 54.825 54.840 -0.022 0.000 0.806 81 L CB 1.061 43.043 42.059 -0.127 0.000 1.175 81 L HN 0.178 nan 8.230 nan 0.000 0.431 82 K N 2.272 122.717 120.400 0.074 0.000 2.208 82 K HA 0.412 4.733 4.320 0.001 0.000 0.247 82 K C -0.771 175.918 176.600 0.149 0.000 0.953 82 K CA -0.756 55.581 56.287 0.084 0.000 0.837 82 K CB 2.207 34.738 32.500 0.051 0.000 1.131 82 K HN 0.434 nan 8.250 nan 0.000 0.431 83 Q N 0.350 120.233 119.800 0.139 0.000 2.230 83 Q HA 0.145 4.486 4.340 0.001 0.000 0.248 83 Q C 0.089 176.116 176.000 0.045 0.000 0.915 83 Q CA -0.073 55.823 55.803 0.155 0.000 0.900 83 Q CB 1.071 29.893 28.738 0.140 0.000 1.229 83 Q HN 0.801 nan 8.270 nan 0.000 0.439 84 T N -0.783 113.754 114.554 -0.029 0.000 2.958 84 T HA 0.402 4.753 4.350 0.001 0.000 0.256 84 T C -0.028 174.618 174.700 -0.089 0.000 0.983 84 T CA -0.241 61.830 62.100 -0.049 0.000 0.924 84 T CB 0.524 69.364 68.868 -0.048 0.000 1.136 84 T HN 0.433 nan 8.240 nan 0.000 0.506 85 K N 0.079 120.390 120.400 -0.148 0.000 2.575 85 K HA 0.541 4.862 4.320 0.001 0.000 0.279 85 K C -0.069 176.440 176.600 -0.151 0.000 0.969 85 K CA -0.414 55.794 56.287 -0.131 0.000 0.868 85 K CB 2.166 34.581 32.500 -0.142 0.000 1.457 85 K HN 0.327 nan 8.250 nan 0.000 0.426 86 G N -0.118 108.628 108.800 -0.089 0.000 2.642 86 G HA2 -0.170 3.791 3.960 0.001 0.000 0.231 86 G HA3 -0.170 3.791 3.960 0.001 0.000 0.231 86 G C -1.416 173.474 174.900 -0.016 0.000 1.338 86 G CA -0.435 44.631 45.100 -0.057 0.000 0.883 86 G HN 0.505 nan 8.290 nan 0.000 0.570 87 V N 1.399 121.321 119.914 0.014 0.000 2.577 87 V HA 0.714 4.835 4.120 0.001 0.000 0.294 87 V C 0.822 176.957 176.094 0.069 0.000 1.052 87 V CA 1.449 63.773 62.300 0.039 0.000 0.891 87 V CB 0.731 32.568 31.823 0.023 0.000 1.017 87 V HN 3.008 nan 8.190 nan 0.000 0.436 88 G N 4.757 113.626 108.800 0.114 0.000 2.582 88 G HA2 0.224 4.184 3.960 0.001 0.000 0.222 88 G HA3 0.224 4.184 3.960 0.001 0.000 0.222 88 G C 0.834 175.873 174.900 0.231 0.000 1.311 88 G CA -0.184 44.991 45.100 0.125 0.000 0.915 88 G HN 1.788 nan 8.290 nan 0.000 0.528 89 A N -0.637 122.285 122.820 0.169 0.000 2.178 89 A HA 0.380 4.701 4.320 0.001 0.000 0.218 89 A C 1.578 179.355 177.584 0.323 0.000 1.157 89 A CA 2.222 54.387 52.037 0.213 0.000 0.689 89 A CB -0.416 18.628 19.000 0.072 0.000 0.787 89 A HN 1.827 nan 8.150 nan 0.000 0.465 90 S N 0.032 115.849 115.700 0.196 0.000 2.464 90 S HA 0.598 5.069 4.470 0.001 0.000 0.313 90 S C 0.298 174.934 174.600 0.059 0.000 1.078 90 S CA -0.042 58.230 58.200 0.120 0.000 1.096 90 S CB 0.737 63.977 63.200 0.066 0.000 1.032 90 S HN 0.907 nan 8.310 nan 0.000 0.498 91 G N 1.533 110.289 108.800 -0.074 0.000 2.435 91 G HA2 0.558 4.518 3.960 0.001 0.000 0.296 91 G HA3 0.558 4.518 3.960 0.001 0.000 0.296 91 G C -1.569 172.877 174.900 -0.756 0.000 1.240 91 G CA -0.672 44.213 45.100 -0.357 0.000 0.872 91 G HN 0.464 nan 8.290 nan 0.000 0.480 92 S N -0.572 114.612 115.700 -0.859 0.000 2.521 92 S HA 0.884 5.355 4.470 0.001 0.000 0.295 92 S C -1.402 172.681 174.600 -0.863 0.000 1.098 92 S CA -0.419 57.304 58.200 -0.795 0.000 0.999 92 S CB 1.155 64.156 63.200 -0.332 0.000 1.034 92 S HN 0.594 nan 8.310 nan 0.000 0.483 93 F N 0.574 120.520 119.950 -0.007 0.000 2.664 93 F HA 0.776 5.303 4.527 0.001 0.000 0.317 93 F C -0.014 175.777 175.800 -0.015 0.000 1.108 93 F CA -1.346 56.649 58.000 -0.009 0.000 0.957 93 F CB 1.334 40.330 39.000 -0.006 0.000 1.365 93 F HN 0.565 nan 8.300 nan 0.000 0.475 94 R N 0.116 120.735 120.500 0.197 0.000 2.855 94 R HA 0.851 5.192 4.340 0.001 0.000 0.266 94 R C -1.924 174.421 176.300 0.074 0.000 1.034 94 R CA -1.073 55.086 56.100 0.098 0.000 0.944 94 R CB 1.551 31.881 30.300 0.051 0.000 1.219 94 R HN 0.652 nan 8.270 nan 0.000 0.474 95 L N 1.331 122.575 121.223 0.034 0.000 2.395 95 L HA 0.476 4.817 4.340 0.001 0.000 0.269 95 L C 0.451 177.329 176.870 0.014 0.000 1.133 95 L CA -0.391 54.458 54.840 0.014 0.000 0.812 95 L CB 1.432 43.490 42.059 -0.001 0.000 1.125 95 L HN 0.875 nan 8.230 nan 0.000 0.452 96 A N 3.822 126.647 122.820 0.009 0.000 2.287 96 A HA 0.672 4.993 4.320 0.001 0.000 0.273 96 A C -0.400 177.185 177.584 0.003 0.000 1.091 96 A CA -0.316 51.725 52.037 0.008 0.000 0.817 96 A CB 0.582 19.586 19.000 0.005 0.000 1.069 96 A HN 0.779 nan 8.150 nan 0.000 0.492 97 K N 0.000 120.402 120.400 0.003 0.000 0.000 97 K HA 0.000 4.321 4.320 0.001 0.000 0.000 97 K CA 0.000 56.287 56.287 0.000 0.000 0.000 97 K CB 0.000 32.500 32.500 0.000 0.000 0.000 97 K HN 0.000 nan 8.250 nan 0.000 0.000