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 1d3b_1_K DATA FIRST_RESID 5 DATA SEQUENCE VPIKVLHEAE GHIVTCETNT GEVYRGKLIE AEDNMNCQMS NITVTYRDGR DATA SEQUENCE VAQLEQVYIR GCKIRFLILP D 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 5 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.096 176.094 0.004 0.000 0.000 5 V CA 0.000 62.306 62.300 0.010 0.000 0.000 5 V CB 0.000 31.834 31.823 0.017 0.000 0.000 6 P HA -0.173 nan 4.420 nan 0.000 0.216 6 P C 1.646 178.919 177.300 -0.044 0.000 1.167 6 P CA 1.682 64.770 63.100 -0.020 0.000 0.914 6 P CB 0.273 31.962 31.700 -0.018 0.000 0.793 7 I N -0.582 119.952 120.570 -0.060 0.000 2.335 7 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 7 I C 2.198 178.227 176.117 -0.147 0.000 1.129 7 I CA 1.703 62.911 61.300 -0.153 0.000 1.402 7 I CB -0.341 37.588 38.000 -0.118 0.000 1.069 7 I HN -0.173 nan 8.210 nan 0.000 0.424 8 K N -0.193 120.217 120.400 0.016 0.000 2.057 8 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 8 K C 1.973 178.614 176.600 0.068 0.000 1.049 8 K CA 1.837 58.186 56.287 0.103 0.000 0.931 8 K CB -0.058 32.491 32.500 0.081 0.000 0.714 8 K HN 0.274 nan 8.250 nan 0.000 0.440 9 V N 1.672 121.595 119.914 0.016 0.000 2.343 9 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 9 V C 2.285 178.381 176.094 0.004 0.000 1.051 9 V CA 1.493 63.799 62.300 0.011 0.000 1.036 9 V CB -0.455 31.366 31.823 -0.003 0.000 0.654 9 V HN 0.369 nan 8.190 nan 0.000 0.451 10 L N -0.498 120.698 121.223 -0.046 0.000 2.083 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 10 L C 2.466 179.321 176.870 -0.026 0.000 1.083 10 L CA 1.994 56.794 54.840 -0.065 0.000 0.752 10 L CB -0.959 41.014 42.059 -0.144 0.000 0.899 10 L HN 0.348 nan 8.230 nan 0.000 0.433 11 H N 0.324 119.414 119.070 0.033 0.000 2.387 11 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 11 H C 2.029 177.389 175.328 0.053 0.000 1.090 11 H CA 1.754 57.825 56.048 0.037 0.000 1.332 11 H CB -0.036 29.743 29.762 0.028 0.000 1.386 11 H HN 0.568 nan 8.280 nan 0.000 0.516 12 E N 0.106 120.409 120.200 0.172 0.000 2.338 12 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 12 E C 1.978 178.680 176.600 0.169 0.000 1.007 12 E CA 0.554 57.035 56.400 0.136 0.000 0.849 12 E CB 0.150 29.899 29.700 0.081 0.000 0.774 12 E HN 0.354 nan 8.360 nan 0.000 0.506 13 A N 1.190 124.101 122.820 0.151 0.000 2.218 13 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 13 A C 0.580 178.343 177.584 0.299 0.000 1.168 13 A CA -0.058 52.108 52.037 0.216 0.000 0.804 13 A CB -0.044 19.015 19.000 0.099 0.000 0.834 13 A HN 0.099 nan 8.150 nan 0.000 0.482 14 E N -0.684 119.632 120.200 0.193 0.000 2.529 14 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 14 E C 1.157 177.770 176.600 0.022 0.000 0.966 14 E CA 0.757 57.224 56.400 0.112 0.000 0.937 14 E CB 0.091 29.853 29.700 0.103 0.000 0.923 14 E HN 0.601 nan 8.360 nan 0.000 0.468 15 G N 2.707 111.474 108.800 -0.055 0.000 2.176 15 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 15 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 15 G C -0.215 174.483 174.900 -0.337 0.000 0.979 15 G CA 0.242 45.223 45.100 -0.199 0.000 0.641 15 G HN 0.680 nan 8.290 nan 0.000 0.530 16 H N -0.730 118.355 119.070 0.025 0.000 2.710 16 H HA 0.682 5.238 4.556 -0.000 0.000 0.361 16 H C 0.400 175.741 175.328 0.023 0.000 1.175 16 H CA -1.164 54.897 56.048 0.022 0.000 1.206 16 H CB 1.046 30.822 29.762 0.022 0.000 1.750 16 H HN 0.054 nan 8.280 nan 0.000 0.553 17 I N 2.887 123.556 120.570 0.165 0.000 2.496 17 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 17 I C 0.279 176.451 176.117 0.092 0.000 1.080 17 I CA 0.007 61.365 61.300 0.096 0.000 1.404 17 I CB -0.012 38.031 38.000 0.071 0.000 1.403 17 I HN 0.350 nan 8.210 nan 0.000 0.539 18 V N 3.201 123.158 119.914 0.072 0.000 3.102 18 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 18 V C -0.202 175.924 176.094 0.054 0.000 1.135 18 V CA -0.543 61.795 62.300 0.063 0.000 1.022 18 V CB 2.083 33.941 31.823 0.058 0.000 1.056 18 V HN 0.707 nan 8.190 nan 0.000 0.436 19 T N 1.726 116.314 114.554 0.057 0.000 2.829 19 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 19 T C -0.855 173.859 174.700 0.023 0.000 0.999 19 T CA -0.234 61.895 62.100 0.048 0.000 0.983 19 T CB 1.115 70.023 68.868 0.066 0.000 0.968 19 T HN 1.133 nan 8.240 nan 0.000 0.446 20 C N 4.228 123.523 119.300 -0.009 0.000 2.344 20 C HA 0.584 5.044 4.460 -0.000 0.000 0.326 20 C C -0.109 174.793 174.990 -0.147 0.000 1.201 20 C CA -0.649 58.327 59.018 -0.070 0.000 1.410 20 C CB -0.437 27.289 27.740 -0.023 0.000 2.070 20 C HN 1.034 nan 8.230 nan 0.000 0.445 21 E N 4.095 124.045 120.200 -0.418 0.000 2.134 21 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 21 E C 0.449 176.837 176.600 -0.353 0.000 0.959 21 E CA -0.133 55.963 56.400 -0.507 0.000 0.783 21 E CB 1.210 30.272 29.700 -1.065 0.000 1.095 21 E HN 0.848 nan 8.360 nan 0.000 0.399 22 T N 2.049 116.512 114.554 -0.151 0.000 2.816 22 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 22 T C 1.051 175.706 174.700 -0.076 0.000 0.993 22 T CA -0.694 61.358 62.100 -0.079 0.000 0.994 22 T CB 0.895 69.774 68.868 0.019 0.000 1.025 22 T HN 0.409 nan 8.240 nan 0.000 0.529 23 N N 0.758 119.433 118.700 -0.042 0.000 2.364 23 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 23 N C 1.609 177.117 175.510 -0.004 0.000 1.022 23 N CA 1.623 54.662 53.050 -0.018 0.000 0.883 23 N CB -0.453 38.028 38.487 -0.010 0.000 0.965 23 N HN 0.914 nan 8.380 nan 0.000 0.438 24 T N -3.721 110.836 114.554 0.004 0.000 3.186 24 T HA 0.435 4.785 4.350 -0.000 0.000 0.257 24 T C 1.130 175.840 174.700 0.017 0.000 1.029 24 T CA 0.158 62.268 62.100 0.017 0.000 0.916 24 T CB 0.323 69.209 68.868 0.030 0.000 1.041 24 T HN 0.220 nan 8.240 nan 0.000 0.562 25 G N 0.957 109.754 108.800 -0.005 0.000 2.157 25 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 25 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 25 G C -0.259 174.619 174.900 -0.037 0.000 0.979 25 G CA -0.162 44.928 45.100 -0.017 0.000 0.650 25 G HN 0.606 nan 8.290 nan 0.000 0.529 26 E N -0.710 119.472 120.200 -0.030 0.000 2.349 26 E HA 0.611 4.961 4.350 -0.000 0.000 0.265 26 E C 0.130 176.626 176.600 -0.174 0.000 1.064 26 E CA -0.368 55.962 56.400 -0.117 0.000 0.886 26 E CB 1.900 31.551 29.700 -0.082 0.000 1.036 26 E HN 0.240 nan 8.360 nan 0.000 0.413 27 V N 3.055 122.775 119.914 -0.324 0.000 2.443 27 V HA 0.274 4.394 4.120 -0.000 0.000 0.293 27 V C -1.355 174.522 176.094 -0.363 0.000 1.021 27 V CA -0.754 61.401 62.300 -0.241 0.000 0.848 27 V CB 0.530 32.248 31.823 -0.175 0.000 0.998 27 V HN 0.577 nan 8.190 nan 0.000 0.424 28 Y N 4.223 124.432 120.300 -0.153 0.000 2.334 28 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 28 Y C 0.366 176.215 175.900 -0.085 0.000 0.960 28 Y CA -0.421 57.603 58.100 -0.126 0.000 1.164 28 Y CB 1.485 39.881 38.460 -0.106 0.000 1.155 28 Y HN 0.520 nan 8.280 nan 0.000 0.478 29 R N 2.450 122.974 120.500 0.040 0.000 2.480 29 R HA 0.822 5.162 4.340 -0.000 0.000 0.306 29 R C -0.593 175.733 176.300 0.043 0.000 0.958 29 R CA -0.420 55.700 56.100 0.034 0.000 0.861 29 R CB 1.334 31.637 30.300 0.004 0.000 1.171 29 R HN 0.893 nan 8.270 nan 0.000 0.445 30 G N 2.367 111.197 108.800 0.049 0.000 2.321 30 G HA2 0.065 4.025 3.960 -0.000 0.000 0.296 30 G HA3 0.065 4.025 3.960 -0.000 0.000 0.296 30 G C -1.779 173.149 174.900 0.047 0.000 1.287 30 G CA -1.010 44.118 45.100 0.046 0.000 0.846 30 G HN 0.516 nan 8.290 nan 0.000 0.508 31 K N 0.050 120.474 120.400 0.040 0.000 2.379 31 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 31 K C -0.127 176.495 176.600 0.038 0.000 1.044 31 K CA -0.520 55.789 56.287 0.037 0.000 0.974 31 K CB 0.666 33.177 32.500 0.018 0.000 0.962 31 K HN 0.452 nan 8.250 nan 0.000 0.474 32 L N 7.053 128.304 121.223 0.047 0.000 2.369 32 L HA 0.099 4.439 4.340 -0.000 0.000 0.279 32 L C 0.496 177.389 176.870 0.039 0.000 1.108 32 L CA 0.223 55.091 54.840 0.048 0.000 0.852 32 L CB 0.521 42.619 42.059 0.064 0.000 1.169 32 L HN 0.790 nan 8.230 nan 0.000 0.452 33 I N 2.656 123.250 120.570 0.040 0.000 2.556 33 I HA 0.192 4.362 4.170 -0.000 0.000 0.251 33 I C 0.714 176.859 176.117 0.047 0.000 1.105 33 I CA 0.746 62.066 61.300 0.032 0.000 1.436 33 I CB -0.491 37.527 38.000 0.029 0.000 1.139 33 I HN 0.700 nan 8.210 nan 0.000 0.438 34 E N 0.366 120.607 120.200 0.068 0.000 2.335 34 E HA 0.579 4.929 4.350 -0.000 0.000 0.280 34 E C -1.736 174.930 176.600 0.110 0.000 0.918 34 E CA -0.472 55.983 56.400 0.091 0.000 0.765 34 E CB 2.748 32.494 29.700 0.077 0.000 1.218 34 E HN 0.074 nan 8.360 nan 0.000 0.425 35 A N 3.950 126.855 122.820 0.142 0.000 2.304 35 A HA 0.501 4.821 4.320 -0.000 0.000 0.314 35 A C -0.403 177.277 177.584 0.160 0.000 1.187 35 A CA -0.584 51.509 52.037 0.093 0.000 0.810 35 A CB 0.956 19.949 19.000 -0.011 0.000 1.183 35 A HN 0.667 nan 8.150 nan 0.000 0.487 36 E N 0.822 121.092 120.200 0.117 0.000 2.351 36 E HA 0.129 4.479 4.350 -0.000 0.000 0.255 36 E C -0.169 176.491 176.600 0.098 0.000 1.188 36 E CA -0.590 55.892 56.400 0.136 0.000 0.940 36 E CB 0.633 30.405 29.700 0.120 0.000 1.094 36 E HN 0.636 nan 8.360 nan 0.000 0.474 37 D N 0.632 121.098 120.400 0.110 0.000 2.310 37 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 37 D C 0.929 177.243 176.300 0.023 0.000 0.965 37 D CA 0.751 54.798 54.000 0.079 0.000 0.879 37 D CB -0.208 40.646 40.800 0.089 0.000 0.921 37 D HN 0.348 nan 8.370 nan 0.000 0.510 38 N N 0.228 118.937 118.700 0.016 0.000 2.336 38 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 38 N C 0.732 176.221 175.510 -0.035 0.000 1.113 38 N CA 0.035 53.081 53.050 -0.007 0.000 0.858 38 N CB -0.182 38.304 38.487 -0.001 0.000 0.970 38 N HN 0.070 nan 8.380 nan 0.000 0.471 39 M N -2.069 117.503 119.600 -0.046 0.000 2.965 39 M HA -0.200 4.280 4.480 -0.000 0.000 0.213 39 M C -1.103 175.140 176.300 -0.095 0.000 0.564 39 M CA 0.181 55.437 55.300 -0.074 0.000 0.784 39 M CB -2.010 30.545 32.600 -0.076 0.000 2.816 39 M HN 0.072 nan 8.290 nan 0.000 0.409 40 N N 0.791 119.434 118.700 -0.094 0.000 2.513 40 N HA 0.382 5.122 4.740 -0.000 0.000 0.268 40 N C -0.488 174.939 175.510 -0.138 0.000 1.180 40 N CA 0.116 53.038 53.050 -0.213 0.000 0.948 40 N CB 0.714 39.080 38.487 -0.202 0.000 1.083 40 N HN 0.278 nan 8.380 nan 0.000 0.455 41 C N 1.664 120.842 119.300 -0.203 0.000 2.455 41 C HA 0.386 4.845 4.460 -0.000 0.000 0.320 41 C C -0.244 174.768 174.990 0.036 0.000 1.226 41 C CA -0.956 58.029 59.018 -0.054 0.000 1.569 41 C CB 1.499 29.198 27.740 -0.068 0.000 2.200 41 C HN 0.481 nan 8.230 nan 0.000 0.491 42 Q N 2.808 122.691 119.800 0.139 0.000 2.314 42 Q HA 0.569 4.909 4.340 -0.000 0.000 0.259 42 Q C -0.740 175.304 176.000 0.072 0.000 0.951 42 Q CA 0.325 56.226 55.803 0.163 0.000 0.909 42 Q CB 1.659 30.480 28.738 0.138 0.000 1.236 42 Q HN 0.722 nan 8.270 nan 0.000 0.444 43 M N 1.205 120.834 119.600 0.049 0.000 2.535 43 M HA 0.443 4.923 4.480 -0.000 0.000 0.314 43 M C -0.204 176.120 176.300 0.039 0.000 1.153 43 M CA -0.715 54.606 55.300 0.034 0.000 0.924 43 M CB 2.383 34.995 32.600 0.019 0.000 1.710 43 M HN 0.537 nan 8.290 nan 0.000 0.451 44 S N 0.495 116.217 115.700 0.036 0.000 2.600 44 S HA 0.569 5.039 4.470 -0.000 0.000 0.300 44 S C -0.388 174.233 174.600 0.035 0.000 1.087 44 S CA -0.910 57.310 58.200 0.034 0.000 0.965 44 S CB 1.238 64.452 63.200 0.023 0.000 1.089 44 S HN 0.901 nan 8.310 nan 0.000 0.496 45 N N 0.135 118.856 118.700 0.035 0.000 2.669 45 N HA -0.192 4.548 4.740 -0.000 0.000 0.266 45 N C -0.384 175.148 175.510 0.037 0.000 1.024 45 N CA 0.801 53.870 53.050 0.032 0.000 0.766 45 N CB -1.498 37.003 38.487 0.023 0.000 0.898 45 N HN 0.769 nan 8.380 nan 0.000 0.548 46 I N -3.293 117.308 120.570 0.052 0.000 2.783 46 I HA 0.619 4.789 4.170 -0.000 0.000 0.312 46 I C 0.373 176.505 176.117 0.026 0.000 0.988 46 I CA -0.271 61.063 61.300 0.056 0.000 1.182 46 I CB 1.666 39.736 38.000 0.116 0.000 1.368 46 I HN -0.112 nan 8.210 nan 0.000 0.511 47 T N 3.878 118.428 114.554 -0.007 0.000 2.792 47 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 47 T C -0.852 173.749 174.700 -0.165 0.000 0.990 47 T CA -0.451 61.611 62.100 -0.063 0.000 0.960 47 T CB 1.345 70.181 68.868 -0.053 0.000 0.939 47 T HN 0.665 nan 8.240 nan 0.000 0.439 48 V N 3.822 123.559 119.914 -0.295 0.000 2.555 48 V HA 0.718 4.837 4.120 -0.000 0.000 0.302 48 V C -0.648 175.066 176.094 -0.633 0.000 1.038 48 V CA -0.294 61.610 62.300 -0.660 0.000 0.887 48 V CB 2.123 33.315 31.823 -1.051 0.000 0.991 48 V HN 0.938 nan 8.190 nan 0.000 0.434 49 T N 7.083 121.261 114.554 -0.627 0.000 2.809 49 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 49 T C -0.702 173.718 174.700 -0.466 0.000 1.015 49 T CA 0.062 61.919 62.100 -0.406 0.000 0.954 49 T CB 0.377 69.115 68.868 -0.217 0.000 0.950 49 T HN 0.581 nan 8.240 nan 0.000 0.450 50 Y N 1.301 121.511 120.300 -0.150 0.000 2.260 50 Y HA 0.213 4.763 4.550 -0.000 0.000 0.339 50 Y C 2.192 178.045 175.900 -0.078 0.000 1.317 50 Y CA -0.743 57.286 58.100 -0.118 0.000 1.514 50 Y CB 0.696 39.106 38.460 -0.082 0.000 1.382 50 Y HN 0.494 nan 8.280 nan 0.000 0.581 51 R N 0.287 120.865 120.500 0.129 0.000 2.127 51 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 51 R C 0.816 177.143 176.300 0.045 0.000 1.134 51 R CA 1.670 57.805 56.100 0.057 0.000 0.975 51 R CB -0.366 29.964 30.300 0.051 0.000 0.865 51 R HN 0.736 nan 8.270 nan 0.000 0.447 52 D N -1.256 119.180 120.400 0.061 0.000 2.328 52 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 52 D C 1.122 177.443 176.300 0.035 0.000 1.066 52 D CA 0.729 54.751 54.000 0.037 0.000 0.861 52 D CB 0.324 41.139 40.800 0.026 0.000 0.912 52 D HN 0.286 nan 8.370 nan 0.000 0.521 53 G N 0.605 109.428 108.800 0.039 0.000 2.217 53 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 53 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 53 G C 0.388 175.309 174.900 0.035 0.000 0.990 53 G CA 0.004 45.117 45.100 0.021 0.000 0.627 53 G HN 0.631 nan 8.290 nan 0.000 0.522 54 R N 0.455 121.004 120.500 0.082 0.000 2.570 54 R HA 0.435 4.775 4.340 -0.000 0.000 0.277 54 R C -0.192 176.177 176.300 0.116 0.000 1.039 54 R CA 0.167 56.331 56.100 0.107 0.000 1.065 54 R CB 0.445 30.824 30.300 0.132 0.000 0.964 54 R HN 0.113 nan 8.270 nan 0.000 0.428 55 V N 3.620 123.570 119.914 0.060 0.000 2.513 55 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 55 V C -0.254 175.862 176.094 0.036 0.000 1.035 55 V CA -0.373 61.925 62.300 -0.003 0.000 0.889 55 V CB 1.430 33.235 31.823 -0.029 0.000 0.988 55 V HN 1.013 nan 8.190 nan 0.000 0.440 56 A N 4.097 126.917 122.820 0.000 0.000 2.566 56 A HA 0.924 5.244 4.320 -0.000 0.000 0.292 56 A C -1.433 176.150 177.584 -0.001 0.000 1.112 56 A CA -0.762 51.306 52.037 0.052 0.000 0.707 56 A CB 2.087 21.198 19.000 0.185 0.000 1.302 56 A HN 0.660 nan 8.150 nan 0.000 0.409 57 Q N -0.184 119.633 119.800 0.029 0.000 2.337 57 Q HA 0.792 5.132 4.340 -0.000 0.000 0.266 57 Q C -1.309 174.722 176.000 0.051 0.000 1.023 57 Q CA 0.012 55.829 55.803 0.025 0.000 0.829 57 Q CB 2.179 30.929 28.738 0.020 0.000 1.306 57 Q HN 0.583 nan 8.270 nan 0.000 0.449 58 L N 1.318 122.578 121.223 0.061 0.000 2.431 58 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 58 L C 0.837 177.745 176.870 0.064 0.000 0.978 58 L CA -0.709 54.179 54.840 0.079 0.000 0.822 58 L CB 2.223 44.356 42.059 0.123 0.000 1.310 58 L HN 0.705 nan 8.230 nan 0.000 0.409 59 E N 1.699 121.931 120.200 0.053 0.000 2.077 59 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 59 E C -0.166 176.459 176.600 0.042 0.000 0.989 59 E CA 1.666 58.090 56.400 0.040 0.000 0.800 59 E CB 0.360 30.078 29.700 0.031 0.000 0.746 59 E HN 0.580 nan 8.360 nan 0.000 0.452 60 Q N -0.911 118.918 119.800 0.048 0.000 2.340 60 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 60 Q C -1.791 174.244 176.000 0.057 0.000 1.048 60 Q CA -0.703 55.128 55.803 0.045 0.000 0.832 60 Q CB 3.063 31.820 28.738 0.031 0.000 1.373 60 Q HN 0.112 nan 8.270 nan 0.000 0.409 61 V N -1.409 118.535 119.914 0.050 0.000 3.049 61 V HA 0.652 4.772 4.120 -0.000 0.000 0.309 61 V C -1.912 174.219 176.094 0.061 0.000 1.148 61 V CA -0.850 61.467 62.300 0.027 0.000 0.990 61 V CB 2.010 33.791 31.823 -0.071 0.000 1.039 61 V HN 0.792 nan 8.190 nan 0.000 0.430 62 Y N 4.431 124.662 120.300 -0.114 0.000 2.376 62 Y HA 0.759 5.309 4.550 -0.000 0.000 0.326 62 Y C -0.794 175.011 175.900 -0.158 0.000 0.970 62 Y CA -1.859 56.178 58.100 -0.105 0.000 1.248 62 Y CB 1.306 39.729 38.460 -0.062 0.000 1.117 62 Y HN 0.642 nan 8.280 nan 0.000 0.476 63 I N 7.010 127.325 120.570 -0.425 0.000 2.330 63 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 63 I C 0.134 175.955 176.117 -0.494 0.000 1.001 63 I CA -0.715 60.316 61.300 -0.447 0.000 1.193 63 I CB 1.157 38.909 38.000 -0.412 0.000 1.345 63 I HN 0.570 nan 8.210 nan 0.000 0.461 64 R N 3.362 123.592 120.500 -0.450 0.000 2.543 64 R HA 0.242 4.582 4.340 -0.000 0.000 0.277 64 R C 1.482 177.652 176.300 -0.218 0.000 1.074 64 R CA 0.045 55.926 56.100 -0.365 0.000 1.076 64 R CB 0.689 30.831 30.300 -0.264 0.000 0.993 64 R HN 0.824 nan 8.270 nan 0.000 0.459 65 G N 1.659 110.356 108.800 -0.172 0.000 2.505 65 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 65 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 65 G C 1.382 176.233 174.900 -0.082 0.000 1.145 65 G CA 1.248 46.282 45.100 -0.110 0.000 0.761 65 G HN 0.861 nan 8.290 nan 0.000 0.571 66 C N -0.694 118.562 119.300 -0.073 0.000 2.466 66 C HA 0.367 4.827 4.460 -0.000 0.000 0.283 66 C C 2.046 177.006 174.990 -0.050 0.000 1.472 66 C CA 0.181 59.169 59.018 -0.050 0.000 1.765 66 C CB -0.373 27.344 27.740 -0.039 0.000 1.724 66 C HN 0.175 nan 8.230 nan 0.000 0.560 67 K N 0.766 121.123 120.400 -0.071 0.000 2.358 67 K HA 0.411 4.731 4.320 -0.000 0.000 0.197 67 K C 0.310 176.869 176.600 -0.067 0.000 1.025 67 K CA 0.128 56.377 56.287 -0.064 0.000 1.104 67 K CB 0.344 32.793 32.500 -0.085 0.000 0.855 67 K HN 0.573 nan 8.250 nan 0.000 0.531 68 I N 1.266 121.791 120.570 -0.075 0.000 2.385 68 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 68 I C 1.723 177.808 176.117 -0.054 0.000 0.988 68 I CA -0.341 60.909 61.300 -0.083 0.000 1.265 68 I CB 1.727 39.674 38.000 -0.089 0.000 1.388 68 I HN -0.046 nan 8.210 nan 0.000 0.480 69 R N 5.861 126.309 120.500 -0.086 0.000 2.075 69 R HA 0.107 4.447 4.340 -0.000 0.000 0.220 69 R C -0.409 175.955 176.300 0.107 0.000 1.118 69 R CA 1.064 57.157 56.100 -0.011 0.000 0.986 69 R CB 0.420 30.701 30.300 -0.032 0.000 0.884 69 R HN 0.609 nan 8.270 nan 0.000 0.439 70 F N -1.790 118.155 119.950 -0.007 0.000 2.741 70 F HA 0.510 5.036 4.527 -0.000 0.000 0.311 70 F C -2.034 173.761 175.800 -0.009 0.000 1.149 70 F CA -1.508 56.486 58.000 -0.011 0.000 0.930 70 F CB 0.937 39.931 39.000 -0.009 0.000 1.312 70 F HN -0.281 nan 8.300 nan 0.000 0.450 71 L N 2.675 124.063 121.223 0.275 0.000 2.362 71 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 71 L C -0.768 176.261 176.870 0.265 0.000 1.002 71 L CA -0.716 54.229 54.840 0.174 0.000 0.818 71 L CB 2.132 44.234 42.059 0.070 0.000 1.298 71 L HN 0.612 nan 8.230 nan 0.000 0.420 72 I N 3.855 124.557 120.570 0.220 0.000 2.330 72 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 72 I C -0.426 175.739 176.117 0.081 0.000 1.001 72 I CA -0.263 61.130 61.300 0.155 0.000 1.193 72 I CB 0.926 39.022 38.000 0.160 0.000 1.345 72 I HN 0.349 nan 8.210 nan 0.000 0.461 73 L N 7.060 128.310 121.223 0.046 0.000 2.332 73 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 73 L C -2.129 174.734 176.870 -0.012 0.000 1.016 73 L CA -2.080 52.770 54.840 0.018 0.000 0.809 73 L CB 0.688 42.750 42.059 0.006 0.000 1.280 73 L HN 0.335 nan 8.230 nan 0.000 0.447 74 P HA 0.291 nan 4.420 nan 0.000 0.266 74 P C -1.289 175.959 177.300 -0.086 0.000 1.215 74 P CA 0.409 63.452 63.100 -0.096 0.000 0.763 74 P CB 0.656 32.208 31.700 -0.247 0.000 0.806 75 D N 0.000 120.365 120.400 -0.058 0.000 0.000 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 75 D CA 0.000 53.973 54.000 -0.045 0.000 0.000 75 D CB 0.000 40.775 40.800 -0.041 0.000 0.000 75 D HN 0.000 nan 8.370 nan 0.000 0.000