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 3i1r_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.421 32.600 -0.299 0.000 1.302 2 F N 4.683 124.622 119.950 -0.018 0.000 2.518 2 F HA 0.422 4.949 4.527 -0.000 0.000 0.375 2 F C 0.931 176.715 175.800 -0.027 0.000 1.097 2 F CA 0.511 58.511 58.000 0.001 0.000 1.108 2 F CB 0.161 39.165 39.000 0.007 0.000 1.078 2 F HN 0.290 nan 8.300 nan 0.000 0.564 3 T N 4.321 118.991 114.554 0.193 0.000 2.809 3 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 3 T C -0.442 174.292 174.700 0.057 0.000 1.015 3 T CA -0.679 61.465 62.100 0.074 0.000 0.954 3 T CB -0.088 68.800 68.868 0.033 0.000 0.950 3 T HN 0.331 nan 8.240 nan 0.000 0.450 4 I N 5.895 126.469 120.570 0.007 0.000 2.307 4 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 4 I C 0.668 176.754 176.117 -0.052 0.000 1.021 4 I CA -0.895 60.396 61.300 -0.014 0.000 1.224 4 I CB 0.779 38.765 38.000 -0.024 0.000 1.376 4 I HN 0.718 nan 8.210 nan 0.000 0.470 5 N N 6.279 124.956 118.700 -0.038 0.000 2.518 5 N HA 0.784 5.524 4.740 -0.000 0.000 0.283 5 N C -0.637 174.838 175.510 -0.058 0.000 1.119 5 N CA -0.648 52.374 53.050 -0.046 0.000 0.983 5 N CB 2.192 40.660 38.487 -0.033 0.000 1.139 5 N HN 0.580 nan 8.380 nan 0.000 0.465 6 A N 1.165 123.949 122.820 -0.059 0.000 2.581 6 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 6 A C -1.392 176.164 177.584 -0.047 0.000 1.119 6 A CA -0.829 51.169 52.037 -0.065 0.000 0.670 6 A CB 1.484 20.439 19.000 -0.075 0.000 1.280 6 A HN 0.762 nan 8.150 nan 0.000 0.425 7 E N -0.551 119.624 120.200 -0.042 0.000 2.299 7 E HA 0.577 4.926 4.350 -0.000 0.000 0.260 7 E C -0.839 175.754 176.600 -0.013 0.000 0.944 7 E CA -1.076 55.309 56.400 -0.025 0.000 0.815 7 E CB 2.215 31.901 29.700 -0.022 0.000 1.252 7 E HN 0.662 nan 8.360 nan 0.000 0.418 8 V N -0.068 119.844 119.914 -0.002 0.000 2.530 8 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 8 V C 0.253 176.355 176.094 0.015 0.000 1.048 8 V CA -0.771 61.535 62.300 0.011 0.000 0.997 8 V CB 0.549 32.379 31.823 0.012 0.000 0.987 8 V HN 0.549 nan 8.190 nan 0.000 0.477 9 R N 2.989 123.505 120.500 0.027 0.000 2.570 9 R HA 0.175 4.515 4.340 -0.000 0.000 0.277 9 R C 0.521 176.837 176.300 0.026 0.000 1.039 9 R CA -0.181 55.937 56.100 0.030 0.000 1.065 9 R CB 0.704 31.032 30.300 0.047 0.000 0.964 9 R HN 0.869 nan 8.270 nan 0.000 0.428 10 K N 0.751 121.164 120.400 0.021 0.000 2.348 10 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 10 K C 0.131 176.743 176.600 0.020 0.000 1.052 10 K CA 0.562 56.860 56.287 0.018 0.000 1.004 10 K CB 0.549 33.056 32.500 0.013 0.000 0.873 10 K HN 0.438 nan 8.250 nan 0.000 0.523 11 E N 0.536 120.750 120.200 0.024 0.000 2.299 11 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 11 E C -1.129 175.491 176.600 0.033 0.000 0.911 11 E CA -0.958 55.457 56.400 0.025 0.000 0.789 11 E CB 1.772 31.486 29.700 0.023 0.000 1.246 11 E HN 0.110 nan 8.360 nan 0.000 0.427 12 Q N 0.248 120.067 119.800 0.031 0.000 2.379 12 Q HA 0.708 5.048 4.340 -0.000 0.000 0.278 12 Q C -0.652 175.365 176.000 0.028 0.000 1.068 12 Q CA -0.478 55.346 55.803 0.035 0.000 0.816 12 Q CB 2.111 30.871 28.738 0.036 0.000 1.387 12 Q HN 0.663 nan 8.270 nan 0.000 0.413 13 G N 1.599 110.417 108.800 0.029 0.000 2.484 13 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 13 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 13 G C -0.087 174.826 174.900 0.021 0.000 1.294 13 G CA -0.204 44.907 45.100 0.020 0.000 0.879 13 G HN 1.018 nan 8.290 nan 0.000 0.646 14 K N -0.270 120.139 120.400 0.014 0.000 2.242 14 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 14 K C 2.270 178.881 176.600 0.019 0.000 1.045 14 K CA 2.858 59.154 56.287 0.015 0.000 0.930 14 K CB -0.477 32.028 32.500 0.008 0.000 0.726 14 K HN 1.227 nan 8.250 nan 0.000 0.462 15 G N 1.021 109.831 108.800 0.017 0.000 2.604 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 15 G C 1.755 176.668 174.900 0.021 0.000 1.265 15 G CA 1.471 46.581 45.100 0.017 0.000 0.804 15 G HN 0.488 nan 8.290 nan 0.000 0.579 16 A N 0.541 123.376 122.820 0.024 0.000 1.884 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 16 A C 2.702 180.308 177.584 0.038 0.000 1.197 16 A CA 2.816 54.870 52.037 0.029 0.000 0.637 16 A CB -0.999 18.020 19.000 0.032 0.000 0.827 16 A HN 0.399 nan 8.150 nan 0.000 0.450 17 S N -0.645 115.082 115.700 0.045 0.000 2.392 17 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 17 S C 2.036 176.670 174.600 0.058 0.000 1.041 17 S CA 1.694 59.931 58.200 0.063 0.000 1.026 17 S CB -0.320 62.916 63.200 0.060 0.000 0.845 17 S HN 0.621 nan 8.310 nan 0.000 0.465 18 R N 0.455 120.979 120.500 0.039 0.000 2.080 18 R HA 0.187 4.527 4.340 -0.000 0.000 0.222 18 R C 2.644 178.958 176.300 0.024 0.000 1.107 18 R CA 0.429 56.547 56.100 0.030 0.000 0.980 18 R CB -0.163 30.150 30.300 0.021 0.000 0.879 18 R HN 0.291 nan 8.270 nan 0.000 0.439 19 R N 0.838 121.352 120.500 0.023 0.000 2.113 19 R HA -0.193 4.147 4.340 -0.000 0.000 0.244 19 R C 2.343 178.655 176.300 0.020 0.000 1.142 19 R CA 1.497 57.608 56.100 0.018 0.000 0.953 19 R CB -0.676 29.634 30.300 0.017 0.000 0.860 19 R HN 0.182 nan 8.270 nan 0.000 0.438 20 L N 0.601 121.844 121.223 0.033 0.000 1.951 20 L HA -0.288 4.052 4.340 -0.000 0.000 0.222 20 L C 2.576 179.470 176.870 0.040 0.000 1.078 20 L CA 1.827 56.691 54.840 0.042 0.000 0.778 20 L CB -0.325 41.775 42.059 0.069 0.000 0.893 20 L HN 0.219 nan 8.230 nan 0.000 0.436 21 R N -0.464 120.064 120.500 0.048 0.000 2.237 21 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 21 R C 2.142 178.426 176.300 -0.027 0.000 1.080 21 R CA 0.838 56.948 56.100 0.017 0.000 0.995 21 R CB -0.519 29.787 30.300 0.009 0.000 0.875 21 R HN 0.405 nan 8.270 nan 0.000 0.462 22 A N 1.665 124.478 122.820 -0.011 0.000 1.972 22 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 22 A C 1.971 179.544 177.584 -0.018 0.000 1.169 22 A CA 1.554 53.579 52.037 -0.019 0.000 0.635 22 A CB -0.151 18.845 19.000 -0.007 0.000 0.810 22 A HN 0.349 nan 8.150 nan 0.000 0.446 23 A N -1.399 121.417 122.820 -0.006 0.000 2.610 23 A HA 0.452 4.772 4.320 -0.000 0.000 0.286 23 A C 0.647 178.233 177.584 0.003 0.000 1.306 23 A CA 0.339 52.375 52.037 -0.003 0.000 0.942 23 A CB -0.674 18.327 19.000 0.002 0.000 1.112 23 A HN 0.571 nan 8.150 nan 0.000 0.527 24 N N -0.663 118.034 118.700 -0.004 0.000 2.800 24 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 24 N C -0.494 175.064 175.510 0.080 0.000 1.078 24 N CA 1.380 54.442 53.050 0.019 0.000 0.804 24 N CB -0.807 37.696 38.487 0.027 0.000 1.135 24 N HN 0.527 nan 8.380 nan 0.000 0.565 25 K N 0.009 120.445 120.400 0.059 0.000 2.281 25 K HA 0.568 4.888 4.320 -0.000 0.000 0.242 25 K C -0.128 176.547 176.600 0.125 0.000 0.971 25 K CA -0.571 55.738 56.287 0.036 0.000 0.834 25 K CB 1.257 33.743 32.500 -0.024 0.000 1.181 25 K HN 0.144 nan 8.250 nan 0.000 0.435 26 F N -0.053 119.950 119.950 0.089 0.000 2.593 26 F HA 0.699 5.226 4.527 -0.000 0.000 0.320 26 F C -2.811 173.039 175.800 0.082 0.000 1.060 26 F CA -2.852 55.201 58.000 0.088 0.000 0.940 26 F CB 1.570 40.648 39.000 0.129 0.000 1.268 26 F HN 0.212 nan 8.300 nan 0.000 0.475 27 P HA 0.601 nan 4.420 nan 0.000 0.296 27 P C -1.518 175.984 177.300 0.336 0.000 1.301 27 P CA -0.175 63.079 63.100 0.256 0.000 0.862 27 P CB 2.124 33.976 31.700 0.253 0.000 1.046 28 A N 3.423 126.340 122.820 0.162 0.000 2.507 28 A HA 0.896 5.216 4.320 -0.000 0.000 0.284 28 A C -1.297 176.339 177.584 0.087 0.000 1.281 28 A CA -0.833 51.163 52.037 -0.068 0.000 0.744 28 A CB 1.470 20.518 19.000 0.081 0.000 1.332 28 A HN 0.570 nan 8.150 nan 0.000 0.454 29 I N -0.012 120.598 120.570 0.066 0.000 2.787 29 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 29 I C -1.934 174.288 176.117 0.174 0.000 1.365 29 I CA -0.578 60.842 61.300 0.199 0.000 1.029 29 I CB 1.825 40.022 38.000 0.328 0.000 1.313 29 I HN 0.615 nan 8.210 nan 0.000 0.431 30 I N 7.673 128.340 120.570 0.162 0.000 2.378 30 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 30 I C -1.063 175.116 176.117 0.105 0.000 0.992 30 I CA -0.548 60.799 61.300 0.078 0.000 1.154 30 I CB 1.504 39.544 38.000 0.066 0.000 1.315 30 I HN 0.435 nan 8.210 nan 0.000 0.448 31 Y N 3.751 124.118 120.300 0.112 0.000 2.728 31 Y HA 0.943 5.493 4.550 -0.000 0.000 0.330 31 Y C -0.087 175.853 175.900 0.067 0.000 1.234 31 Y CA -1.444 56.703 58.100 0.079 0.000 1.070 31 Y CB 0.857 39.362 38.460 0.075 0.000 1.300 31 Y HN 0.864 nan 8.280 nan 0.000 0.467 32 G N -0.691 108.354 108.800 0.409 0.000 2.612 32 G HA2 0.511 4.471 3.960 -0.000 0.000 0.686 32 G HA3 0.511 4.471 3.960 -0.000 0.000 0.686 32 G C -0.112 174.868 174.900 0.134 0.000 1.274 32 G CA 0.127 45.379 45.100 0.253 0.000 0.849 32 G HN 2.857 nan 8.290 nan 0.000 0.595 33 G N -0.573 108.283 108.800 0.094 0.000 2.814 33 G HA2 0.238 4.198 3.960 -0.000 0.000 0.677 33 G HA3 0.238 4.198 3.960 -0.000 0.000 0.677 33 G C 0.863 175.797 174.900 0.057 0.000 1.429 33 G CA 0.733 45.869 45.100 0.061 0.000 0.868 33 G HN 2.296 nan 8.290 nan 0.000 0.553 34 K N -0.062 120.362 120.400 0.040 0.000 2.504 34 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 34 K C 0.934 177.555 176.600 0.035 0.000 1.036 34 K CA 1.438 57.745 56.287 0.034 0.000 0.984 34 K CB 0.020 32.535 32.500 0.025 0.000 0.788 34 K HN 0.760 nan 8.250 nan 0.000 0.488 35 E N 1.145 121.369 120.200 0.040 0.000 2.421 35 E HA 0.265 4.615 4.350 -0.000 0.000 0.253 35 E C -0.136 176.494 176.600 0.050 0.000 1.277 35 E CA -0.473 55.951 56.400 0.039 0.000 0.968 35 E CB 0.367 30.089 29.700 0.036 0.000 1.040 35 E HN 0.258 nan 8.360 nan 0.000 0.512 36 A N 0.907 123.755 122.820 0.047 0.000 2.296 36 A HA 0.361 4.681 4.320 -0.000 0.000 0.264 36 A C -2.153 175.479 177.584 0.080 0.000 1.097 36 A CA -1.148 50.922 52.037 0.055 0.000 0.811 36 A CB -0.405 18.622 19.000 0.044 0.000 1.072 36 A HN 0.334 nan 8.150 nan 0.000 0.495 37 P HA 0.414 nan 4.420 nan 0.000 0.286 37 P C -1.190 176.176 177.300 0.109 0.000 1.269 37 P CA -0.179 63.002 63.100 0.136 0.000 0.787 37 P CB 0.726 32.505 31.700 0.131 0.000 0.920 38 L N 3.339 124.632 121.223 0.117 0.000 2.316 38 L HA 0.622 4.962 4.340 -0.000 0.000 0.280 38 L C -0.308 176.626 176.870 0.106 0.000 1.006 38 L CA -0.935 53.959 54.840 0.089 0.000 0.836 38 L CB 0.700 42.798 42.059 0.064 0.000 1.221 38 L HN 0.398 nan 8.230 nan 0.000 0.418 39 A N 6.438 129.315 122.820 0.095 0.000 2.438 39 A HA 0.548 4.868 4.320 -0.000 0.000 0.280 39 A C -0.099 177.537 177.584 0.086 0.000 1.160 39 A CA -0.172 51.929 52.037 0.107 0.000 0.821 39 A CB -0.525 18.529 19.000 0.090 0.000 1.101 39 A HN 0.591 nan 8.150 nan 0.000 0.515 40 I N 1.280 121.909 120.570 0.099 0.000 3.217 40 I HA 0.630 4.800 4.170 -0.000 0.000 0.308 40 I C 0.094 176.233 176.117 0.037 0.000 1.091 40 I CA -0.870 60.467 61.300 0.061 0.000 1.013 40 I CB 1.793 39.834 38.000 0.069 0.000 1.250 40 I HN 0.885 nan 8.210 nan 0.000 0.496 41 E N 2.080 122.265 120.200 -0.025 0.000 2.321 41 E HA 0.654 5.004 4.350 -0.000 0.000 0.281 41 E C -1.894 174.582 176.600 -0.205 0.000 0.910 41 E CA -0.717 55.623 56.400 -0.100 0.000 0.770 41 E CB 1.300 30.969 29.700 -0.051 0.000 1.225 41 E HN 0.417 nan 8.360 nan 0.000 0.417 42 L N 0.756 121.704 121.223 -0.458 0.000 2.303 42 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 42 L C -0.089 176.503 176.870 -0.464 0.000 1.011 42 L CA -1.554 52.993 54.840 -0.488 0.000 0.818 42 L CB 1.242 42.919 42.059 -0.636 0.000 1.326 42 L HN 0.636 nan 8.230 nan 0.000 0.435 43 D N -0.236 120.016 120.400 -0.247 0.000 2.390 43 D HA -0.025 4.615 4.640 -0.000 0.000 0.249 43 D C 0.612 176.885 176.300 -0.045 0.000 1.144 43 D CA 0.368 54.302 54.000 -0.110 0.000 0.880 43 D CB 1.091 41.859 40.800 -0.052 0.000 1.182 43 D HN 0.635 nan 8.370 nan 0.000 0.451 44 H N 3.851 122.936 119.070 0.025 0.000 2.269 44 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 44 H C 0.922 176.336 175.328 0.143 0.000 1.058 44 H CA 2.298 58.486 56.048 0.233 0.000 1.246 44 H CB 0.143 30.038 29.762 0.222 0.000 1.376 44 H HN 0.449 nan 8.280 nan 0.000 0.503 45 D N 0.463 120.905 120.400 0.070 0.000 2.160 45 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 45 D C 2.107 178.362 176.300 -0.076 0.000 1.003 45 D CA 1.473 55.458 54.000 -0.024 0.000 0.846 45 D CB -0.399 40.423 40.800 0.038 0.000 0.949 45 D HN 0.170 nan 8.370 nan 0.000 0.446 46 K N 0.324 120.702 120.400 -0.035 0.000 2.023 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.227 46 K C 2.208 178.761 176.600 -0.079 0.000 1.054 46 K CA 1.050 57.312 56.287 -0.041 0.000 0.977 46 K CB -1.083 31.400 32.500 -0.028 0.000 0.733 46 K HN 0.100 nan 8.250 nan 0.000 0.451 47 V N 0.361 120.233 119.914 -0.070 0.000 2.358 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 47 V C 2.275 178.210 176.094 -0.265 0.000 1.047 47 V CA 1.897 64.134 62.300 -0.106 0.000 1.035 47 V CB -0.459 31.441 31.823 0.130 0.000 0.658 47 V HN 0.330 nan 8.190 nan 0.000 0.452 48 M N 0.979 120.413 119.600 -0.277 0.000 2.144 48 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 48 M C 1.831 177.968 176.300 -0.272 0.000 1.067 48 M CA 1.743 56.831 55.300 -0.353 0.000 1.095 48 M CB -1.015 31.313 32.600 -0.454 0.000 1.365 48 M HN 0.330 nan 8.290 nan 0.000 0.406 49 N N -0.384 118.189 118.700 -0.211 0.000 2.106 49 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 49 N C 1.673 177.056 175.510 -0.211 0.000 1.029 49 N CA 1.939 54.895 53.050 -0.157 0.000 0.848 49 N CB -0.370 38.065 38.487 -0.087 0.000 1.007 49 N HN 0.491 nan 8.380 nan 0.000 0.423 50 M N 0.749 120.163 119.600 -0.310 0.000 2.059 50 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 50 M C 1.970 177.824 176.300 -0.743 0.000 1.072 50 M CA 1.557 56.583 55.300 -0.458 0.000 1.117 50 M CB -0.777 31.474 32.600 -0.581 0.000 1.320 50 M HN 0.064 nan 8.290 nan 0.000 0.408 51 Q N 1.334 120.423 119.800 -1.186 0.000 2.576 51 Q HA -0.023 4.317 4.340 -0.000 0.000 0.218 51 Q C 1.529 177.239 176.000 -0.484 0.000 0.983 51 Q CA 1.629 56.666 55.803 -1.277 0.000 0.920 51 Q CB -0.905 27.194 28.738 -1.064 0.000 0.973 51 Q HN 0.488 nan 8.270 nan 0.000 0.528 52 A N 0.753 123.389 122.820 -0.307 0.000 2.016 52 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 52 A C 0.708 178.267 177.584 -0.041 0.000 1.162 52 A CA 0.413 52.381 52.037 -0.114 0.000 0.662 52 A CB -0.054 18.896 19.000 -0.084 0.000 0.812 52 A HN 0.276 nan 8.150 nan 0.000 0.450 53 K N 0.585 120.956 120.400 -0.048 0.000 2.316 53 K HA 0.405 4.725 4.320 -0.000 0.000 0.289 53 K C 0.826 177.495 176.600 0.114 0.000 1.070 53 K CA 0.199 56.535 56.287 0.082 0.000 0.928 53 K CB 1.085 33.718 32.500 0.220 0.000 1.039 53 K HN 0.239 nan 8.250 nan 0.000 0.480 54 A N 4.058 126.961 122.820 0.139 0.000 2.225 54 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 54 A C 1.409 179.116 177.584 0.205 0.000 1.164 54 A CA 1.159 53.310 52.037 0.191 0.000 0.710 54 A CB -0.353 18.745 19.000 0.162 0.000 0.780 54 A HN 0.843 nan 8.150 nan 0.000 0.473 55 E N -1.375 118.958 120.200 0.223 0.000 2.274 55 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 55 E C 1.495 178.285 176.600 0.317 0.000 0.996 55 E CA 0.769 57.316 56.400 0.246 0.000 0.840 55 E CB -0.298 29.546 29.700 0.241 0.000 0.772 55 E HN 0.731 nan 8.360 nan 0.000 0.491 56 F N 0.640 120.632 119.950 0.071 0.000 2.171 56 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 56 F C 1.448 177.109 175.800 -0.231 0.000 1.090 56 F CA 1.418 59.263 58.000 -0.257 0.000 1.293 56 F CB -0.014 38.512 39.000 -0.789 0.000 1.013 56 F HN -0.051 nan 8.300 nan 0.000 0.486 57 Y N -1.038 119.366 120.300 0.174 0.000 2.511 57 Y HA -0.006 4.544 4.550 -0.000 0.000 0.279 57 Y C 2.481 178.398 175.900 0.029 0.000 1.157 57 Y CA 0.392 58.543 58.100 0.084 0.000 1.300 57 Y CB -0.092 38.448 38.460 0.133 0.000 1.052 57 Y HN 0.174 nan 8.280 nan 0.000 0.529 58 S N -1.108 114.683 115.700 0.152 0.000 2.506 58 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 58 S C 0.488 175.120 174.600 0.054 0.000 1.066 58 S CA -0.283 57.979 58.200 0.104 0.000 0.940 58 S CB -0.014 63.250 63.200 0.106 0.000 0.818 58 S HN 0.236 nan 8.310 nan 0.000 0.518 59 E N 0.985 121.213 120.200 0.047 0.000 2.312 59 E HA 0.467 4.817 4.350 -0.000 0.000 0.259 59 E C -0.997 175.594 176.600 -0.016 0.000 1.122 59 E CA -0.692 55.723 56.400 0.025 0.000 0.922 59 E CB 1.360 31.091 29.700 0.052 0.000 1.109 59 E HN 0.087 nan 8.360 nan 0.000 0.442 60 V N 2.477 122.379 119.914 -0.020 0.000 2.583 60 V HA 0.162 4.282 4.120 -0.000 0.000 0.287 60 V C 0.039 176.106 176.094 -0.044 0.000 1.051 60 V CA -0.094 62.179 62.300 -0.044 0.000 1.010 60 V CB 0.222 32.023 31.823 -0.037 0.000 0.988 60 V HN 0.365 nan 8.190 nan 0.000 0.478 61 L N 3.135 124.298 121.223 -0.099 0.000 2.319 61 L HA 0.872 5.212 4.340 -0.000 0.000 0.267 61 L C 0.074 176.868 176.870 -0.127 0.000 1.011 61 L CA -0.665 54.120 54.840 -0.092 0.000 0.818 61 L CB 1.902 43.834 42.059 -0.212 0.000 1.316 61 L HN 0.634 nan 8.230 nan 0.000 0.432 62 T N -0.907 113.592 114.554 -0.092 0.000 2.770 62 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 62 T C -0.444 174.177 174.700 -0.133 0.000 0.988 62 T CA -0.372 61.666 62.100 -0.104 0.000 0.957 62 T CB 0.774 69.607 68.868 -0.058 0.000 0.930 62 T HN 0.466 nan 8.240 nan 0.000 0.443 63 I N 3.491 123.952 120.570 -0.181 0.000 2.354 63 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 63 I C -0.427 175.620 176.117 -0.116 0.000 0.989 63 I CA -1.326 59.860 61.300 -0.189 0.000 1.188 63 I CB 2.033 39.847 38.000 -0.310 0.000 1.342 63 I HN 0.464 nan 8.210 nan 0.000 0.457 64 V N 7.294 127.157 119.914 -0.085 0.000 2.277 64 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 64 V C 0.095 176.159 176.094 -0.051 0.000 1.036 64 V CA -0.731 61.535 62.300 -0.057 0.000 0.821 64 V CB 0.998 32.796 31.823 -0.042 0.000 1.052 64 V HN 0.534 nan 8.190 nan 0.000 0.462 65 V N 3.329 123.216 119.914 -0.046 0.000 2.370 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 65 V C 1.000 177.079 176.094 -0.025 0.000 1.029 65 V CA 0.063 62.342 62.300 -0.035 0.000 0.870 65 V CB 1.066 32.871 31.823 -0.030 0.000 0.984 65 V HN 1.046 nan 8.190 nan 0.000 0.451 66 D N 3.912 124.299 120.400 -0.022 0.000 2.997 66 D HA -0.214 4.426 4.640 -0.000 0.000 0.226 66 D C 0.778 177.068 176.300 -0.017 0.000 1.189 66 D CA 1.810 55.800 54.000 -0.017 0.000 0.834 66 D CB -1.427 39.366 40.800 -0.012 0.000 1.105 66 D HN 2.590 nan 8.370 nan 0.000 0.415 67 G N 0.123 108.910 108.800 -0.021 0.000 2.643 67 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 67 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 67 G C 0.224 175.111 174.900 -0.020 0.000 1.120 67 G CA 0.326 45.413 45.100 -0.020 0.000 1.165 67 G HN 0.589 nan 8.290 nan 0.000 0.540 68 K N -0.026 120.358 120.400 -0.025 0.000 2.665 68 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 68 K C 0.495 177.076 176.600 -0.031 0.000 1.135 68 K CA -0.493 55.779 56.287 -0.024 0.000 1.089 68 K CB 0.606 33.094 32.500 -0.020 0.000 0.817 68 K HN 0.610 nan 8.250 nan 0.000 0.506 69 E N 1.630 121.808 120.200 -0.037 0.000 0.704 69 E HA -0.237 4.113 4.350 -0.000 0.000 0.351 69 E C 0.625 177.193 176.600 -0.052 0.000 0.925 69 E CA 0.290 56.662 56.400 -0.046 0.000 1.318 69 E CB 0.007 29.684 29.700 -0.038 0.000 0.430 69 E HN 0.211 nan 8.360 nan 0.000 0.355 70 I N 1.927 122.453 120.570 -0.072 0.000 2.499 70 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 70 I C 0.793 176.864 176.117 -0.077 0.000 1.085 70 I CA 0.845 62.101 61.300 -0.073 0.000 1.422 70 I CB -0.468 37.477 38.000 -0.092 0.000 1.165 70 I HN 0.624 nan 8.210 nan 0.000 0.440 71 K N 0.745 121.080 120.400 -0.108 0.000 5.407 71 K HA -0.049 4.270 4.320 -0.000 0.000 0.880 71 K C -0.837 175.704 176.600 -0.098 0.000 1.791 71 K CA 0.294 56.522 56.287 -0.098 0.000 1.529 71 K CB -0.597 31.866 32.500 -0.063 0.000 2.555 71 K HN 0.201 nan 8.250 nan 0.000 0.247 72 V N -0.714 119.122 119.914 -0.131 0.000 3.181 72 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 72 V C -0.984 175.071 176.094 -0.064 0.000 1.310 72 V CA -1.021 61.223 62.300 -0.093 0.000 1.067 72 V CB 2.253 34.006 31.823 -0.117 0.000 1.081 72 V HN 0.460 nan 8.190 nan 0.000 0.453 73 K N 0.922 121.327 120.400 0.009 0.000 2.378 73 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 73 K C -0.298 176.379 176.600 0.129 0.000 0.931 73 K CA -0.325 55.980 56.287 0.030 0.000 0.794 73 K CB 2.048 34.557 32.500 0.015 0.000 1.181 73 K HN 1.244 nan 8.250 nan 0.000 0.425 74 A N 2.729 125.626 122.820 0.128 0.000 2.532 74 A HA -0.107 4.213 4.320 -0.000 0.000 0.269 74 A C 1.029 178.660 177.584 0.077 0.000 1.079 74 A CA 0.413 52.540 52.037 0.151 0.000 0.800 74 A CB 0.054 19.201 19.000 0.244 0.000 1.000 74 A HN 0.790 nan 8.150 nan 0.000 0.522 75 Q N 1.814 121.607 119.800 -0.011 0.000 1.990 75 Q HA 0.065 4.405 4.340 -0.000 0.000 0.195 75 Q C 0.287 176.282 176.000 -0.009 0.000 0.977 75 Q CA 2.123 57.917 55.803 -0.015 0.000 0.828 75 Q CB 0.232 28.927 28.738 -0.072 0.000 0.896 75 Q HN 0.818 nan 8.270 nan 0.000 0.447 76 D N -1.726 118.647 120.400 -0.044 0.000 2.596 76 D HA 0.495 5.135 4.640 -0.000 0.000 0.262 76 D C -1.898 174.362 176.300 -0.066 0.000 1.210 76 D CA -0.544 53.436 54.000 -0.033 0.000 0.873 76 D CB 2.046 42.861 40.800 0.025 0.000 1.408 76 D HN 0.036 nan 8.370 nan 0.000 0.441 77 V N 1.157 121.036 119.914 -0.059 0.000 2.808 77 V HA 0.437 4.557 4.120 -0.000 0.000 0.308 77 V C -1.524 174.548 176.094 -0.037 0.000 1.099 77 V CA -0.460 61.800 62.300 -0.067 0.000 0.920 77 V CB 1.974 33.751 31.823 -0.076 0.000 1.014 77 V HN 0.527 nan 8.190 nan 0.000 0.425 78 Q N 5.664 125.457 119.800 -0.012 0.000 2.340 78 Q HA 0.537 4.877 4.340 -0.000 0.000 0.259 78 Q C -0.711 175.262 176.000 -0.045 0.000 0.964 78 Q CA -0.455 55.344 55.803 -0.006 0.000 0.900 78 Q CB 1.870 30.634 28.738 0.044 0.000 1.228 78 Q HN 0.600 nan 8.270 nan 0.000 0.449 79 R N 0.952 121.428 120.500 -0.041 0.000 2.598 79 R HA 0.263 4.603 4.340 -0.000 0.000 0.279 79 R C -0.282 176.016 176.300 -0.003 0.000 0.984 79 R CA -0.949 55.135 56.100 -0.028 0.000 0.999 79 R CB 0.949 31.234 30.300 -0.025 0.000 1.114 79 R HN 0.567 nan 8.270 nan 0.000 0.493 80 H N 2.599 121.619 119.070 -0.083 0.000 3.016 80 H HA -0.009 4.547 4.556 -0.000 0.000 0.345 80 H C -1.535 173.744 175.328 -0.081 0.000 1.066 80 H CA -0.587 55.395 56.048 -0.110 0.000 1.390 80 H CB 0.868 30.530 29.762 -0.165 0.000 1.344 80 H HN 0.330 nan 8.280 nan 0.000 0.605 81 P HA -0.099 nan 4.420 nan 0.000 0.220 81 P C -0.534 176.758 177.300 -0.013 0.000 1.148 81 P CA 1.812 64.735 63.100 -0.294 0.000 0.803 81 P CB 0.112 31.660 31.700 -0.253 0.000 0.782 82 Y N -5.405 114.838 120.300 -0.096 0.000 2.922 82 Y HA 0.407 4.957 4.550 -0.000 0.000 0.294 82 Y C -0.120 175.920 175.900 0.234 0.000 0.979 82 Y CA -0.842 57.317 58.100 0.099 0.000 1.228 82 Y CB -0.103 38.377 38.460 0.034 0.000 1.425 82 Y HN -0.330 nan 8.280 nan 0.000 0.588 83 K N 3.304 123.920 120.400 0.359 0.000 2.156 83 K HA 0.429 4.749 4.320 -0.000 0.000 0.250 83 K C -2.740 173.880 176.600 0.033 0.000 0.955 83 K CA -2.104 54.206 56.287 0.039 0.000 0.855 83 K CB 1.340 33.584 32.500 -0.425 0.000 1.101 83 K HN -0.172 nan 8.250 nan 0.000 0.434 84 P HA 0.011 nan 4.420 nan 0.000 0.249 84 P C -1.474 175.846 177.300 0.033 0.000 1.737 84 P CA 0.098 63.209 63.100 0.019 0.000 1.128 84 P CB -0.432 31.279 31.700 0.018 0.000 1.942 85 K N 1.343 121.765 120.400 0.037 0.000 2.562 85 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 85 K C -0.991 175.674 176.600 0.108 0.000 0.938 85 K CA -1.082 55.293 56.287 0.146 0.000 0.840 85 K CB 1.190 33.654 32.500 -0.060 0.000 1.390 85 K HN -0.038 nan 8.250 nan 0.000 0.428 86 L N 2.051 123.394 121.223 0.200 0.000 2.399 86 L HA 0.211 4.551 4.340 -0.000 0.000 0.266 86 L C 0.904 177.658 176.870 -0.193 0.000 1.114 86 L CA -0.655 54.077 54.840 -0.179 0.000 0.804 86 L CB 1.083 42.740 42.059 -0.669 0.000 1.146 86 L HN 0.724 nan 8.230 nan 0.000 0.451 87 Q N 0.589 120.287 119.800 -0.170 0.000 2.442 87 Q HA 0.147 4.487 4.340 -0.000 0.000 0.228 87 Q C -0.048 175.976 176.000 0.040 0.000 0.902 87 Q CA 0.579 56.360 55.803 -0.037 0.000 0.933 87 Q CB 0.978 29.729 28.738 0.023 0.000 1.071 87 Q HN 0.735 nan 8.270 nan 0.000 0.562 88 H N -1.711 117.254 119.070 -0.175 0.000 2.935 88 H HA 0.560 5.116 4.556 -0.000 0.000 0.297 88 H C -1.781 173.489 175.328 -0.097 0.000 1.423 88 H CA -0.534 55.496 56.048 -0.030 0.000 1.161 88 H CB 0.823 30.606 29.762 0.035 0.000 1.841 88 H HN -0.047 nan 8.280 nan 0.000 0.506 89 I N 2.392 122.425 120.570 -0.895 0.000 2.644 89 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 89 I C -1.241 174.468 176.117 -0.680 0.000 1.180 89 I CA -0.758 60.170 61.300 -0.620 0.000 1.040 89 I CB 2.115 39.773 38.000 -0.570 0.000 1.255 89 I HN 0.584 nan 8.210 nan 0.000 0.422 90 D N 5.846 126.051 120.400 -0.326 0.000 2.274 90 D HA 0.440 5.080 4.640 -0.000 0.000 0.239 90 D C -1.071 174.986 176.300 -0.405 0.000 1.104 90 D CA 0.396 54.283 54.000 -0.188 0.000 0.840 90 D CB 0.882 41.727 40.800 0.075 0.000 1.100 90 D HN 0.141 nan 8.370 nan 0.000 0.477 91 F N 1.585 121.392 119.950 -0.238 0.000 2.426 91 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 91 F C 0.097 175.654 175.800 -0.404 0.000 1.124 91 F CA -1.121 56.739 58.000 -0.232 0.000 1.008 91 F CB 1.451 40.369 39.000 -0.137 0.000 1.139 91 F HN -0.023 nan 8.300 nan 0.000 0.452 92 V N 5.060 124.910 119.914 -0.107 0.000 2.348 92 V HA 0.248 4.368 4.120 -0.000 0.000 0.270 92 V C 0.373 176.438 176.094 -0.049 0.000 1.037 92 V CA -0.716 61.484 62.300 -0.166 0.000 0.872 92 V CB 1.003 32.781 31.823 -0.076 0.000 1.002 92 V HN 0.609 nan 8.190 nan 0.000 0.464 93 R N 3.729 124.205 120.500 -0.040 0.000 2.488 93 R HA 0.363 4.703 4.340 -0.000 0.000 0.317 93 R C 0.128 176.429 176.300 0.000 0.000 0.941 93 R CA 1.058 57.151 56.100 -0.011 0.000 1.076 93 R CB -0.003 30.308 30.300 0.018 0.000 0.917 93 R HN 0.961 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.813 122.820 -0.011 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 94 A CB 0.000 19.004 19.000 0.007 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486