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 2hsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKSMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 V N 2.506 122.333 119.914 -0.146 0.000 2.439 2 V HA 0.398 4.520 4.120 0.003 0.000 0.282 2 V C 0.149 176.240 176.094 -0.004 0.000 1.039 2 V CA -0.713 61.518 62.300 -0.116 0.000 0.913 2 V CB 1.489 33.134 31.823 -0.296 0.000 0.983 2 V HN 0.107 nan 8.190 nan 0.000 0.460 3 K N 3.622 124.042 120.400 0.034 0.000 2.284 3 K HA 0.296 4.618 4.320 0.003 0.000 0.287 3 K C -0.218 176.404 176.600 0.037 0.000 1.081 3 K CA -0.379 55.925 56.287 0.029 0.000 0.910 3 K CB 0.784 33.292 32.500 0.013 0.000 1.088 3 K HN 0.570 nan 8.250 nan 0.000 0.478 4 Q N 4.092 123.914 119.800 0.036 0.000 2.323 4 Q HA 0.132 4.474 4.340 0.003 0.000 0.257 4 Q C -0.674 175.342 176.000 0.025 0.000 1.022 4 Q CA -0.038 55.786 55.803 0.035 0.000 0.919 4 Q CB 0.403 29.166 28.738 0.041 0.000 1.220 4 Q HN 0.416 nan 8.270 nan 0.000 0.427 5 I N 4.244 124.827 120.570 0.023 0.000 2.331 5 I HA 0.211 4.382 4.170 0.003 0.000 0.292 5 I C 0.240 176.371 176.117 0.022 0.000 0.998 5 I CA -0.116 61.207 61.300 0.038 0.000 1.267 5 I CB 1.557 39.607 38.000 0.082 0.000 1.386 5 I HN 0.741 nan 8.210 nan 0.000 0.476 6 E N 3.956 124.171 120.200 0.025 0.000 2.876 6 E HA 0.178 4.530 4.350 0.003 0.000 0.208 6 E C -0.427 176.183 176.600 0.017 0.000 0.981 6 E CA -0.055 56.354 56.400 0.015 0.000 1.174 6 E CB 0.809 30.517 29.700 0.013 0.000 1.047 6 E HN 0.673 nan 8.360 nan 0.000 0.477 7 S N -1.340 114.376 115.700 0.027 0.000 2.578 7 S HA 0.274 4.746 4.470 0.003 0.000 0.272 7 S C 0.496 175.125 174.600 0.049 0.000 1.145 7 S CA -0.827 57.389 58.200 0.026 0.000 0.835 7 S CB 2.250 65.465 63.200 0.024 0.000 1.104 7 S HN -0.049 nan 8.310 nan 0.000 0.458 8 K N 0.476 120.897 120.400 0.035 0.000 2.097 8 K HA -0.123 4.198 4.320 0.003 0.000 0.206 8 K C 1.923 178.587 176.600 0.105 0.000 1.049 8 K CA 2.263 58.587 56.287 0.062 0.000 0.933 8 K CB -0.874 31.642 32.500 0.026 0.000 0.717 8 K HN 0.851 nan 8.250 nan 0.000 0.442 9 T N -1.764 112.827 114.554 0.062 0.000 2.904 9 T HA 0.033 4.385 4.350 0.003 0.000 0.267 9 T C 2.037 176.763 174.700 0.042 0.000 1.059 9 T CA 0.856 62.984 62.100 0.046 0.000 1.137 9 T CB -0.211 68.672 68.868 0.025 0.000 0.879 9 T HN 0.225 nan 8.240 nan 0.000 0.467 10 A N 0.819 123.670 122.820 0.051 0.000 1.930 10 A HA 0.134 4.456 4.320 0.003 0.000 0.217 10 A C 1.993 179.606 177.584 0.048 0.000 1.175 10 A CA 1.130 53.189 52.037 0.037 0.000 0.627 10 A CB -1.098 17.924 19.000 0.037 0.000 0.815 10 A HN 0.487 nan 8.150 nan 0.000 0.443 11 F N 0.799 120.711 119.950 -0.063 0.000 2.102 11 F HA -0.220 4.308 4.527 0.003 0.000 0.298 11 F C 2.539 178.270 175.800 -0.115 0.000 1.105 11 F CA 2.310 60.252 58.000 -0.097 0.000 1.239 11 F CB -0.411 38.537 39.000 -0.088 0.000 0.991 11 F HN 0.315 nan 8.300 nan 0.000 0.474 12 Q N -0.185 119.618 119.800 0.004 0.000 2.084 12 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 12 Q C 2.104 178.020 176.000 -0.140 0.000 0.978 12 Q CA 1.636 57.381 55.803 -0.097 0.000 0.844 12 Q CB -0.317 28.424 28.738 0.004 0.000 0.898 12 Q HN 0.473 nan 8.270 nan 0.000 0.426 13 E N 0.498 120.646 120.200 -0.088 0.000 2.153 13 E HA -0.158 4.194 4.350 0.003 0.000 0.194 13 E C 1.939 178.466 176.600 -0.122 0.000 0.988 13 E CA 1.030 57.380 56.400 -0.083 0.000 0.811 13 E CB -0.103 29.569 29.700 -0.047 0.000 0.746 13 E HN 0.345 nan 8.360 nan 0.000 0.466 14 A N 1.460 124.177 122.820 -0.172 0.000 1.898 14 A HA -0.115 4.207 4.320 0.003 0.000 0.216 14 A C 2.346 179.777 177.584 -0.255 0.000 1.181 14 A CA 0.873 52.789 52.037 -0.200 0.000 0.620 14 A CB -0.674 18.191 19.000 -0.224 0.000 0.819 14 A HN 0.148 nan 8.150 nan 0.000 0.442 15 L N -0.382 120.611 121.223 -0.383 0.000 2.131 15 L HA -0.200 4.142 4.340 0.003 0.000 0.210 15 L C 1.854 178.609 176.870 -0.191 0.000 1.092 15 L CA 1.437 56.062 54.840 -0.357 0.000 0.759 15 L CB -0.633 41.130 42.059 -0.493 0.000 0.903 15 L HN 0.344 nan 8.230 nan 0.000 0.435 16 D N 0.108 120.417 120.400 -0.153 0.000 2.162 16 D HA -0.064 4.578 4.640 0.003 0.000 0.203 16 D C 2.223 178.479 176.300 -0.073 0.000 0.967 16 D CA 1.308 55.253 54.000 -0.091 0.000 0.840 16 D CB -0.008 40.749 40.800 -0.071 0.000 0.972 16 D HN 0.250 nan 8.370 nan 0.000 0.482 17 A N 0.950 123.723 122.820 -0.079 0.000 2.119 17 A HA 0.108 4.430 4.320 0.003 0.000 0.217 17 A C 2.200 179.752 177.584 -0.054 0.000 1.153 17 A CA 1.384 53.386 52.037 -0.058 0.000 0.692 17 A CB -0.439 18.528 19.000 -0.054 0.000 0.799 17 A HN 0.193 nan 8.150 nan 0.000 0.458 18 A N -0.978 121.799 122.820 -0.071 0.000 2.070 18 A HA 0.326 4.648 4.320 0.003 0.000 0.220 18 A C 2.074 179.635 177.584 -0.038 0.000 1.159 18 A CA 1.697 53.698 52.037 -0.060 0.000 0.656 18 A CB -1.163 17.790 19.000 -0.080 0.000 0.800 18 A HN 1.933 nan 8.150 nan 0.000 0.453 19 G N 0.461 109.240 108.800 -0.035 0.000 2.591 19 G HA2 -0.425 3.537 3.960 0.003 0.000 0.298 19 G HA3 -0.425 3.537 3.960 0.003 0.000 0.298 19 G C 0.375 175.266 174.900 -0.014 0.000 1.195 19 G CA 0.994 46.082 45.100 -0.021 0.000 0.989 19 G HN 1.023 nan 8.290 nan 0.000 0.551 20 D N 1.257 121.653 120.400 -0.007 0.000 2.328 20 D HA 0.204 4.846 4.640 0.003 0.000 0.221 20 D C 0.825 177.126 176.300 0.002 0.000 1.072 20 D CA 0.418 54.419 54.000 0.001 0.000 0.850 20 D CB -0.009 40.792 40.800 0.003 0.000 0.922 20 D HN 0.643 nan 8.370 nan 0.000 0.516 21 K N 0.284 120.681 120.400 -0.006 0.000 2.237 21 K HA 0.206 4.528 4.320 0.003 0.000 0.270 21 K C -0.058 176.536 176.600 -0.010 0.000 1.015 21 K CA -1.005 55.276 56.287 -0.009 0.000 0.949 21 K CB 1.142 33.632 32.500 -0.017 0.000 0.976 21 K HN 0.057 nan 8.250 nan 0.000 0.472 22 L N 3.014 124.230 121.223 -0.013 0.000 2.525 22 L HA -0.004 4.338 4.340 0.003 0.000 0.278 22 L C -0.911 175.921 176.870 -0.064 0.000 1.218 22 L CA 0.497 55.330 54.840 -0.011 0.000 0.878 22 L CB 0.601 42.648 42.059 -0.019 0.000 1.127 22 L HN 0.265 nan 8.230 nan 0.000 0.492 23 V N 5.984 125.886 119.914 -0.021 0.000 2.448 23 V HA 0.445 4.567 4.120 0.003 0.000 0.295 23 V C -0.419 175.626 176.094 -0.082 0.000 1.025 23 V CA -0.724 61.526 62.300 -0.083 0.000 0.859 23 V CB 1.748 33.545 31.823 -0.044 0.000 0.988 23 V HN 0.529 nan 8.190 nan 0.000 0.431 24 V N 5.637 125.377 119.914 -0.290 0.000 2.384 24 V HA 0.481 4.603 4.120 0.003 0.000 0.287 24 V C -0.213 175.820 176.094 -0.102 0.000 1.020 24 V CA -0.586 61.497 62.300 -0.362 0.000 0.850 24 V CB 1.842 33.362 31.823 -0.503 0.000 0.987 24 V HN 0.610 nan 8.190 nan 0.000 0.436 25 V N 3.525 123.366 119.914 -0.122 0.000 2.384 25 V HA 0.357 4.479 4.120 0.003 0.000 0.287 25 V C -0.323 175.583 176.094 -0.313 0.000 1.020 25 V CA -0.567 61.643 62.300 -0.150 0.000 0.850 25 V CB 1.776 33.501 31.823 -0.164 0.000 0.987 25 V HN 0.944 nan 8.190 nan 0.000 0.436 26 D N 4.085 124.215 120.400 -0.449 0.000 2.313 26 D HA 0.359 5.001 4.640 0.003 0.000 0.239 26 D C -0.823 175.050 176.300 -0.712 0.000 1.142 26 D CA -0.072 53.451 54.000 -0.795 0.000 0.847 26 D CB 0.478 40.559 40.800 -1.198 0.000 1.082 26 D HN 0.266 nan 8.370 nan 0.000 0.480 27 F N 2.703 122.343 119.950 -0.516 0.000 2.405 27 F HA 0.387 4.916 4.527 0.003 0.000 0.355 27 F C 0.834 176.386 175.800 -0.413 0.000 1.121 27 F CA -0.404 57.372 58.000 -0.373 0.000 1.112 27 F CB 1.588 40.407 39.000 -0.303 0.000 1.126 27 F HN 0.182 nan 8.300 nan 0.000 0.481 28 S N 2.407 117.998 115.700 -0.182 0.000 2.595 28 S HA 0.938 5.410 4.470 0.003 0.000 0.281 28 S C -1.190 173.240 174.600 -0.282 0.000 1.117 28 S CA -0.455 57.586 58.200 -0.266 0.000 0.873 28 S CB 1.515 64.563 63.200 -0.254 0.000 1.108 28 S HN 0.831 nan 8.310 nan 0.000 0.477 29 A N 0.930 123.476 122.820 -0.458 0.000 2.469 29 A HA 0.653 4.975 4.320 0.003 0.000 0.299 29 A C 0.915 178.179 177.584 -0.534 0.000 1.098 29 A CA -0.027 51.663 52.037 -0.579 0.000 0.737 29 A CB 0.912 19.207 19.000 -1.175 0.000 1.312 29 A HN 1.157 nan 8.150 nan 0.000 0.414 30 T N -1.759 112.602 114.554 -0.322 0.000 2.995 30 T HA -0.109 4.243 4.350 0.003 0.000 0.269 30 T C 1.178 175.827 174.700 -0.085 0.000 1.091 30 T CA 1.594 63.609 62.100 -0.142 0.000 1.128 30 T CB -0.376 68.486 68.868 -0.011 0.000 0.891 30 T HN 0.902 nan 8.240 nan 0.000 0.492 31 W N 0.643 121.942 121.300 -0.001 0.000 3.180 31 W HA 0.429 5.090 4.660 0.002 0.000 0.254 31 W C 0.375 176.896 176.519 0.003 0.000 1.318 31 W CA -1.226 56.119 57.345 0.000 0.000 1.608 31 W CB -1.151 28.308 29.460 -0.002 0.000 1.124 31 W HN 0.245 nan 8.180 nan 0.000 0.694 32 C N 3.648 122.756 119.300 -0.321 0.000 2.256 32 C HA 0.598 5.060 4.460 0.003 0.000 0.333 32 C C 2.086 177.023 174.990 -0.088 0.000 1.183 32 C CA 0.435 59.286 59.018 -0.279 0.000 1.692 32 C CB -0.116 27.244 27.740 -0.633 0.000 2.274 32 C HN 0.464 nan 8.230 nan 0.000 0.509 33 G N 6.484 115.298 108.800 0.024 0.000 2.433 33 G HA2 -0.093 3.869 3.960 0.003 0.000 0.216 33 G HA3 -0.093 3.869 3.960 0.003 0.000 0.216 33 G C -0.707 174.207 174.900 0.024 0.000 1.186 33 G CA 1.033 46.154 45.100 0.034 0.000 0.779 33 G HN 0.626 nan 8.290 nan 0.000 0.543 34 P HA -0.025 nan 4.420 nan 0.000 0.218 34 P C 1.823 179.149 177.300 0.043 0.000 1.148 34 P CA 0.901 64.030 63.100 0.048 0.000 0.822 34 P CB -0.117 31.620 31.700 0.062 0.000 0.784 35 C N -0.261 119.027 119.300 -0.020 0.000 2.413 35 C HA -0.140 4.322 4.460 0.003 0.000 0.276 35 C C 2.471 177.463 174.990 0.003 0.000 1.236 35 C CA 0.987 59.977 59.018 -0.046 0.000 1.735 35 C CB -1.424 26.218 27.740 -0.165 0.000 2.031 35 C HN 0.288 nan 8.230 nan 0.000 0.474 36 K N 0.280 120.679 120.400 -0.003 0.000 2.057 36 K HA -0.084 4.238 4.320 0.003 0.000 0.206 36 K C 2.150 178.784 176.600 0.057 0.000 1.050 36 K CA 1.304 57.604 56.287 0.021 0.000 0.935 36 K CB -0.243 32.264 32.500 0.012 0.000 0.715 36 K HN 0.509 nan 8.250 nan 0.000 0.439 37 M N 0.348 119.985 119.600 0.061 0.000 2.073 37 M HA -0.201 4.281 4.480 0.003 0.000 0.258 37 M C 2.342 178.714 176.300 0.119 0.000 1.070 37 M CA 1.651 56.997 55.300 0.076 0.000 1.103 37 M CB -0.312 32.328 32.600 0.066 0.000 1.321 37 M HN 0.178 nan 8.290 nan 0.000 0.405 38 I N -0.068 120.599 120.570 0.162 0.000 3.578 38 I HA -0.163 4.009 4.170 0.003 0.000 0.295 38 I C 2.237 178.554 176.117 0.333 0.000 1.280 38 I CA 0.499 61.958 61.300 0.266 0.000 1.347 38 I CB -0.130 38.066 38.000 0.326 0.000 1.051 38 I HN 0.225 nan 8.210 nan 0.000 0.460 39 K N 1.590 122.136 120.400 0.243 0.000 2.057 39 K HA -0.126 4.196 4.320 0.003 0.000 0.207 39 K C -0.800 176.010 176.600 0.350 0.000 1.049 39 K CA 1.565 58.024 56.287 0.287 0.000 0.931 39 K CB -0.749 31.854 32.500 0.172 0.000 0.714 39 K HN 0.238 nan 8.250 nan 0.000 0.440 40 P HA -0.132 nan 4.420 nan 0.000 0.216 40 P C 1.001 178.455 177.300 0.257 0.000 1.153 40 P CA 0.926 64.134 63.100 0.181 0.000 0.848 40 P CB -0.074 31.696 31.700 0.117 0.000 0.787 41 F N -0.708 119.336 119.950 0.157 0.000 2.171 41 F HA -0.162 4.368 4.527 0.004 0.000 0.300 41 F C 2.067 177.969 175.800 0.170 0.000 1.090 41 F CA 1.162 59.246 58.000 0.140 0.000 1.293 41 F CB -0.880 38.199 39.000 0.132 0.000 1.013 41 F HN -0.209 nan 8.300 nan 0.000 0.486 42 F N 0.565 120.558 119.950 0.072 0.000 2.102 42 F HA -0.223 4.305 4.527 0.003 0.000 0.298 42 F C 2.803 178.465 175.800 -0.230 0.000 1.105 42 F CA 2.139 60.108 58.000 -0.052 0.000 1.239 42 F CB -0.923 38.171 39.000 0.157 0.000 0.991 42 F HN 0.051 nan 8.300 nan 0.000 0.474 43 H N -0.711 118.314 119.070 -0.075 0.000 2.352 43 H HA -0.162 4.396 4.556 0.003 0.000 0.299 43 H C 2.612 177.734 175.328 -0.344 0.000 1.097 43 H CA 1.829 57.749 56.048 -0.214 0.000 1.311 43 H CB -0.607 29.124 29.762 -0.052 0.000 1.377 43 H HN 0.385 nan 8.280 nan 0.000 0.504 44 S N 0.975 116.576 115.700 -0.165 0.000 2.370 44 S HA -0.142 4.330 4.470 0.003 0.000 0.226 44 S C 2.326 176.689 174.600 -0.395 0.000 1.033 44 S CA 1.043 59.106 58.200 -0.227 0.000 1.011 44 S CB -0.838 62.274 63.200 -0.147 0.000 0.852 44 S HN 0.300 nan 8.310 nan 0.000 0.457 45 L N 1.346 122.205 121.223 -0.607 0.000 2.083 45 L HA -0.074 4.268 4.340 0.003 0.000 0.209 45 L C 3.141 179.526 176.870 -0.809 0.000 1.083 45 L CA 1.412 55.920 54.840 -0.552 0.000 0.752 45 L CB -0.811 40.928 42.059 -0.533 0.000 0.899 45 L HN 0.465 nan 8.230 nan 0.000 0.433 46 S N -0.283 114.590 115.700 -1.378 0.000 2.400 46 S HA -0.213 4.259 4.470 0.003 0.000 0.232 46 S C 1.808 176.106 174.600 -0.504 0.000 1.025 46 S CA 1.589 58.974 58.200 -1.358 0.000 0.993 46 S CB -0.070 62.473 63.200 -1.094 0.000 0.808 46 S HN 0.479 nan 8.310 nan 0.000 0.478 47 E N 0.240 120.219 120.200 -0.369 0.000 2.170 47 E HA -0.032 4.320 4.350 0.003 0.000 0.191 47 E C 2.110 178.600 176.600 -0.184 0.000 0.981 47 E CA 0.636 56.912 56.400 -0.205 0.000 0.830 47 E CB -0.038 29.569 29.700 -0.156 0.000 0.775 47 E HN 0.485 nan 8.360 nan 0.000 0.470 48 K N 0.439 120.698 120.400 -0.235 0.000 2.031 48 K HA -0.087 4.234 4.320 0.003 0.000 0.205 48 K C 0.080 176.457 176.600 -0.372 0.000 1.049 48 K CA 0.953 57.051 56.287 -0.315 0.000 0.939 48 K CB 0.107 32.367 32.500 -0.398 0.000 0.717 48 K HN 0.046 nan 8.250 nan 0.000 0.438 49 Y N 1.538 121.805 120.300 -0.055 0.000 2.888 49 Y HA 0.107 4.659 4.550 0.003 0.000 0.341 49 Y C 1.102 177.054 175.900 0.086 0.000 1.241 49 Y CA -0.522 57.613 58.100 0.059 0.000 1.440 49 Y CB 0.785 39.357 38.460 0.186 0.000 1.517 49 Y HN 0.168 nan 8.280 nan 0.000 0.518 50 S N -0.907 114.849 115.700 0.093 0.000 2.481 50 S HA -0.129 4.343 4.470 0.003 0.000 0.231 50 S C 1.110 175.767 174.600 0.096 0.000 0.996 50 S CA 0.819 59.058 58.200 0.065 0.000 0.942 50 S CB -0.036 63.167 63.200 0.005 0.000 0.768 50 S HN 0.595 nan 8.310 nan 0.000 0.520 51 N N 1.149 119.920 118.700 0.117 0.000 2.322 51 N HA 0.205 4.947 4.740 0.003 0.000 0.194 51 N C -0.528 175.036 175.510 0.090 0.000 1.126 51 N CA 0.144 53.248 53.050 0.090 0.000 0.845 51 N CB 0.783 39.313 38.487 0.072 0.000 0.976 51 N HN 0.281 nan 8.380 nan 0.000 0.475 52 V N 1.859 121.856 119.914 0.138 0.000 2.667 52 V HA 0.372 4.494 4.120 0.003 0.000 0.308 52 V C 0.112 176.207 176.094 0.000 0.000 1.048 52 V CA -0.788 61.520 62.300 0.012 0.000 0.928 52 V CB 2.632 34.419 31.823 -0.060 0.000 1.004 52 V HN -0.010 nan 8.190 nan 0.000 0.444 53 I N 3.665 124.147 120.570 -0.147 0.000 2.353 53 I HA 0.441 4.613 4.170 0.003 0.000 0.293 53 I C -0.685 175.271 176.117 -0.268 0.000 0.992 53 I CA -0.079 61.168 61.300 -0.089 0.000 1.268 53 I CB 1.078 39.026 38.000 -0.087 0.000 1.387 53 I HN 0.421 nan 8.210 nan 0.000 0.478 54 F N 6.265 126.153 119.950 -0.103 0.000 2.493 54 F HA 0.543 5.072 4.527 0.003 0.000 0.329 54 F C 0.005 175.798 175.800 -0.012 0.000 1.126 54 F CA -0.528 57.405 58.000 -0.110 0.000 0.937 54 F CB 1.457 40.220 39.000 -0.395 0.000 1.146 54 F HN 0.100 nan 8.300 nan 0.000 0.442 55 L N 2.207 123.553 121.223 0.204 0.000 2.342 55 L HA 0.646 4.987 4.340 0.003 0.000 0.271 55 L C -0.766 176.179 176.870 0.125 0.000 1.008 55 L CA -1.019 53.887 54.840 0.111 0.000 0.818 55 L CB 2.269 44.328 42.059 0.000 0.000 1.296 55 L HN 0.468 nan 8.230 nan 0.000 0.427 56 E N 1.657 121.882 120.200 0.041 0.000 2.165 56 E HA 0.529 4.881 4.350 0.003 0.000 0.266 56 E C -1.704 174.821 176.600 -0.124 0.000 0.889 56 E CA -0.499 55.859 56.400 -0.070 0.000 0.756 56 E CB 1.930 31.637 29.700 0.012 0.000 1.131 56 E HN 0.276 nan 8.360 nan 0.000 0.411 57 V N 4.989 124.751 119.914 -0.253 0.000 2.443 57 V HA 0.256 4.378 4.120 0.003 0.000 0.293 57 V C -0.567 175.452 176.094 -0.126 0.000 1.021 57 V CA -1.002 61.178 62.300 -0.200 0.000 0.848 57 V CB 1.611 33.222 31.823 -0.354 0.000 0.998 57 V HN 0.760 nan 8.190 nan 0.000 0.424 58 D N 3.662 124.019 120.400 -0.072 0.000 2.317 58 D HA 0.122 4.764 4.640 0.003 0.000 0.252 58 D C 1.237 177.526 176.300 -0.019 0.000 1.174 58 D CA -0.163 53.802 54.000 -0.059 0.000 0.866 58 D CB 2.221 42.992 40.800 -0.049 0.000 1.127 58 D HN 0.438 nan 8.370 nan 0.000 0.467 59 V N 1.817 121.726 119.914 -0.008 0.000 2.594 59 V HA -0.173 3.949 4.120 0.003 0.000 0.253 59 V C 1.686 177.791 176.094 0.019 0.000 1.069 59 V CA 1.784 64.095 62.300 0.018 0.000 1.082 59 V CB -0.483 31.344 31.823 0.008 0.000 0.680 59 V HN 0.446 nan 8.190 nan 0.000 0.469 60 D N 0.865 121.282 120.400 0.028 0.000 2.123 60 D HA -0.148 4.494 4.640 0.003 0.000 0.200 60 D C 1.734 178.046 176.300 0.019 0.000 0.976 60 D CA 1.513 55.538 54.000 0.041 0.000 0.831 60 D CB -0.174 40.665 40.800 0.065 0.000 0.974 60 D HN 0.483 nan 8.370 nan 0.000 0.469 61 D N -1.067 119.338 120.400 0.008 0.000 2.144 61 D HA -0.048 4.594 4.640 0.003 0.000 0.200 61 D C 0.372 176.670 176.300 -0.004 0.000 0.978 61 D CA 0.716 54.718 54.000 0.003 0.000 0.833 61 D CB -0.011 40.788 40.800 -0.002 0.000 0.961 61 D HN 0.211 nan 8.370 nan 0.000 0.470 62 C N 1.406 120.700 119.300 -0.011 0.000 3.075 62 C HA 0.286 4.748 4.460 0.003 0.000 0.262 62 C C 1.554 176.524 174.990 -0.033 0.000 1.371 62 C CA -0.876 58.127 59.018 -0.026 0.000 1.594 62 C CB -0.414 27.298 27.740 -0.047 0.000 1.849 62 C HN 0.215 nan 8.230 nan 0.000 0.475 63 Q N 1.351 121.137 119.800 -0.023 0.000 2.119 63 Q HA -0.183 4.159 4.340 0.003 0.000 0.201 63 Q C 1.767 177.740 176.000 -0.045 0.000 0.972 63 Q CA 1.976 57.764 55.803 -0.026 0.000 0.847 63 Q CB 0.148 28.879 28.738 -0.012 0.000 0.903 63 Q HN 0.814 nan 8.270 nan 0.000 0.433 64 D N 0.158 120.532 120.400 -0.043 0.000 2.117 64 D HA -0.134 4.508 4.640 0.003 0.000 0.198 64 D C 1.866 178.117 176.300 -0.080 0.000 0.982 64 D CA 0.997 54.968 54.000 -0.048 0.000 0.828 64 D CB -0.657 40.124 40.800 -0.031 0.000 0.967 64 D HN 0.082 nan 8.370 nan 0.000 0.464 65 V N 1.429 121.274 119.914 -0.115 0.000 2.295 65 V HA -0.202 3.920 4.120 0.003 0.000 0.246 65 V C 2.862 178.840 176.094 -0.194 0.000 1.049 65 V CA 1.911 64.082 62.300 -0.216 0.000 1.024 65 V CB -1.114 30.485 31.823 -0.372 0.000 0.648 65 V HN 0.390 nan 8.190 nan 0.000 0.447 66 A N -0.360 122.372 122.820 -0.147 0.000 1.883 66 A HA -0.281 4.041 4.320 0.003 0.000 0.217 66 A C 2.589 180.039 177.584 -0.223 0.000 1.186 66 A CA 2.554 54.453 52.037 -0.231 0.000 0.624 66 A CB -0.895 18.027 19.000 -0.130 0.000 0.822 66 A HN 0.509 nan 8.150 nan 0.000 0.444 67 S N -0.543 115.077 115.700 -0.133 0.000 2.355 67 S HA -0.183 4.289 4.470 0.003 0.000 0.222 67 S C 1.873 176.417 174.600 -0.093 0.000 1.031 67 S CA 1.622 59.762 58.200 -0.099 0.000 0.993 67 S CB -0.403 62.760 63.200 -0.062 0.000 0.859 67 S HN 0.651 nan 8.310 nan 0.000 0.453 68 E N -0.356 119.795 120.200 -0.083 0.000 2.204 68 E HA -0.066 4.285 4.350 0.003 0.000 0.194 68 E C 1.833 178.410 176.600 -0.038 0.000 0.989 68 E CA 1.065 57.438 56.400 -0.046 0.000 0.824 68 E CB -0.166 29.520 29.700 -0.023 0.000 0.756 68 E HN 0.525 nan 8.360 nan 0.000 0.477 69 C N 0.692 119.933 119.300 -0.098 0.000 2.626 69 C HA 0.082 4.544 4.460 0.003 0.000 0.266 69 C C 0.263 175.154 174.990 -0.165 0.000 1.317 69 C CA -0.178 58.787 59.018 -0.088 0.000 1.716 69 C CB -1.130 26.516 27.740 -0.156 0.000 1.819 69 C HN 0.445 nan 8.230 nan 0.000 0.578 70 E N -0.371 119.732 120.200 -0.162 0.000 2.320 70 E HA -0.167 4.185 4.350 0.003 0.000 0.234 70 E C -0.250 176.234 176.600 -0.192 0.000 1.183 70 E CA -0.146 56.173 56.400 -0.136 0.000 0.713 70 E CB -1.318 28.339 29.700 -0.072 0.000 1.226 70 E HN 0.451 nan 8.360 nan 0.000 0.382 71 V N 0.875 120.604 119.914 -0.309 0.000 2.521 71 V HA -0.024 4.098 4.120 0.003 0.000 0.286 71 V C 1.371 177.354 176.094 -0.186 0.000 1.034 71 V CA 0.902 62.988 62.300 -0.358 0.000 1.045 71 V CB 1.281 32.754 31.823 -0.583 0.000 0.974 71 V HN 0.283 nan 8.190 nan 0.000 0.480 72 K N 2.123 122.446 120.400 -0.127 0.000 2.402 72 K HA 0.300 4.622 4.320 0.003 0.000 0.203 72 K C 0.348 176.936 176.600 -0.020 0.000 1.077 72 K CA 0.136 56.390 56.287 -0.056 0.000 1.051 72 K CB 1.064 33.543 32.500 -0.034 0.000 0.907 72 K HN 0.618 nan 8.250 nan 0.000 0.554 73 S N -0.055 115.623 115.700 -0.037 0.000 2.596 73 S HA 0.569 5.041 4.470 0.003 0.000 0.270 73 S C -1.912 172.662 174.600 -0.043 0.000 1.155 73 S CA -0.760 57.440 58.200 0.000 0.000 0.827 73 S CB 1.164 64.377 63.200 0.022 0.000 1.130 73 S HN -0.070 nan 8.310 nan 0.000 0.467 74 M N 3.983 123.567 119.600 -0.026 0.000 2.142 74 M HA 0.448 4.930 4.480 0.003 0.000 0.299 74 M C -2.627 173.612 176.300 -0.101 0.000 0.960 74 M CA -2.359 52.862 55.300 -0.132 0.000 0.920 74 M CB 1.430 33.882 32.600 -0.247 0.000 1.541 74 M HN 0.461 nan 8.290 nan 0.000 0.429 75 P HA 0.368 nan 4.420 nan 0.000 0.276 75 P C -0.715 176.406 177.300 -0.298 0.000 1.252 75 P CA -0.190 62.734 63.100 -0.294 0.000 0.802 75 P CB 0.954 32.400 31.700 -0.424 0.000 1.035 76 T N 1.263 115.577 114.554 -0.400 0.000 2.841 76 T HA 0.527 4.879 4.350 0.003 0.000 0.283 76 T C -0.718 173.629 174.700 -0.587 0.000 1.000 76 T CA -0.031 61.866 62.100 -0.339 0.000 0.977 76 T CB 0.262 69.029 68.868 -0.168 0.000 0.979 76 T HN 0.098 nan 8.240 nan 0.000 0.446 77 F N 2.532 122.289 119.950 -0.320 0.000 2.411 77 F HA 0.460 4.988 4.527 0.002 0.000 0.352 77 F C 0.821 176.426 175.800 -0.325 0.000 1.123 77 F CA -0.792 56.950 58.000 -0.431 0.000 1.044 77 F CB 1.295 39.894 39.000 -0.667 0.000 1.135 77 F HN 0.314 nan 8.300 nan 0.000 0.461 78 Q N 2.840 122.557 119.800 -0.140 0.000 2.345 78 Q HA 0.623 4.965 4.340 0.003 0.000 0.268 78 Q C -1.552 174.202 176.000 -0.410 0.000 1.054 78 Q CA -0.924 54.825 55.803 -0.090 0.000 0.835 78 Q CB 2.733 31.585 28.738 0.189 0.000 1.339 78 Q HN 0.472 nan 8.270 nan 0.000 0.447 79 F N 1.254 121.087 119.950 -0.195 0.000 2.529 79 F HA 0.551 5.080 4.527 0.003 0.000 0.320 79 F C -0.776 174.806 175.800 -0.363 0.000 1.118 79 F CA -0.571 57.351 58.000 -0.129 0.000 0.915 79 F CB 1.125 40.084 39.000 -0.069 0.000 1.161 79 F HN 0.378 nan 8.300 nan 0.000 0.445 80 F N 1.649 121.662 119.950 0.105 0.000 2.576 80 F HA 0.625 5.154 4.527 0.003 0.000 0.313 80 F C -0.373 175.441 175.800 0.022 0.000 1.078 80 F CA -1.011 57.020 58.000 0.052 0.000 0.921 80 F CB 2.409 41.404 39.000 -0.009 0.000 1.232 80 F HN 0.179 nan 8.300 nan 0.000 0.459 81 K N 1.653 122.166 120.400 0.189 0.000 2.482 81 K HA 0.331 4.653 4.320 0.003 0.000 0.251 81 K C -0.828 175.827 176.600 0.093 0.000 0.936 81 K CA -0.940 55.410 56.287 0.105 0.000 0.791 81 K CB 1.923 34.460 32.500 0.062 0.000 1.213 81 K HN 0.572 nan 8.250 nan 0.000 0.428 82 K N 1.091 121.524 120.400 0.054 0.000 3.156 82 K HA -0.279 4.043 4.320 0.003 0.000 0.266 82 K C 0.538 177.169 176.600 0.051 0.000 0.966 82 K CA 0.756 57.063 56.287 0.034 0.000 0.719 82 K CB -1.564 30.953 32.500 0.028 0.000 1.333 82 K HN 1.210 nan 8.250 nan 0.000 0.468 83 G N -0.639 108.197 108.800 0.062 0.000 2.184 83 G HA2 -0.316 3.646 3.960 0.003 0.000 0.264 83 G HA3 -0.316 3.646 3.960 0.003 0.000 0.264 83 G C -0.126 174.910 174.900 0.227 0.000 0.975 83 G CA 0.609 45.750 45.100 0.069 0.000 0.642 83 G HN 0.343 nan 8.290 nan 0.000 0.536 84 Q N 0.008 119.956 119.800 0.246 0.000 2.274 84 Q HA 0.493 4.835 4.340 0.003 0.000 0.260 84 Q C 0.016 176.133 176.000 0.195 0.000 0.974 84 Q CA -0.738 55.199 55.803 0.225 0.000 0.876 84 Q CB 1.842 30.646 28.738 0.110 0.000 1.297 84 Q HN 0.434 nan 8.270 nan 0.000 0.446 85 K N 1.285 121.713 120.400 0.047 0.000 2.383 85 K HA 0.160 4.482 4.320 0.003 0.000 0.286 85 K C 0.603 177.114 176.600 -0.149 0.000 1.051 85 K CA 0.003 56.083 56.287 -0.344 0.000 0.974 85 K CB 0.374 32.679 32.500 -0.325 0.000 0.968 85 K HN 0.510 nan 8.250 nan 0.000 0.475 86 V N 0.642 120.471 119.914 -0.141 0.000 3.477 86 V HA 0.485 4.607 4.120 0.003 0.000 0.297 86 V C 0.384 176.462 176.094 -0.026 0.000 1.433 86 V CA 0.216 62.490 62.300 -0.043 0.000 1.052 86 V CB 0.305 32.122 31.823 -0.009 0.000 0.895 86 V HN 0.731 nan 8.190 nan 0.000 0.438 87 G N -0.185 108.620 108.800 0.008 0.000 2.579 87 G HA2 0.611 4.573 3.960 0.003 0.000 0.292 87 G HA3 0.611 4.573 3.960 0.003 0.000 0.292 87 G C -1.910 173.137 174.900 0.244 0.000 1.484 87 G CA -0.166 44.981 45.100 0.078 0.000 0.813 87 G HN 0.381 nan 8.290 nan 0.000 0.515 88 E N -0.775 119.583 120.200 0.264 0.000 2.400 88 E HA 0.635 4.987 4.350 0.003 0.000 0.285 88 E C -1.702 175.112 176.600 0.357 0.000 1.005 88 E CA -0.927 55.643 56.400 0.284 0.000 0.816 88 E CB 2.022 31.795 29.700 0.121 0.000 1.220 88 E HN 1.013 nan 8.360 nan 0.000 0.426 89 F N -0.233 119.893 119.950 0.293 0.000 2.741 89 F HA 0.765 5.293 4.527 0.003 0.000 0.313 89 F C -1.400 174.545 175.800 0.241 0.000 1.153 89 F CA -0.796 57.337 58.000 0.221 0.000 0.931 89 F CB 1.483 40.602 39.000 0.199 0.000 1.335 89 F HN 0.204 nan 8.300 nan 0.000 0.460 90 S N 0.184 116.125 115.700 0.402 0.000 2.568 90 S HA 0.895 5.367 4.470 0.003 0.000 0.302 90 S C -0.176 174.670 174.600 0.410 0.000 1.082 90 S CA -0.130 58.224 58.200 0.257 0.000 1.009 90 S CB 1.334 64.618 63.200 0.139 0.000 1.069 90 S HN 1.809 nan 8.310 nan 0.000 0.500 91 G N 0.561 109.539 108.800 0.295 0.000 2.619 91 G HA2 0.275 4.237 3.960 0.003 0.000 0.686 91 G HA3 0.275 4.237 3.960 0.003 0.000 0.686 91 G C -0.350 174.817 174.900 0.445 0.000 1.256 91 G CA -0.469 44.812 45.100 0.302 0.000 0.826 91 G HN 1.217 nan 8.290 nan 0.000 0.619 92 A N 0.619 123.630 122.820 0.318 0.000 3.215 92 A HA 0.554 4.876 4.320 0.003 0.000 0.269 92 A C 0.572 178.302 177.584 0.243 0.000 1.517 92 A CA 0.109 52.347 52.037 0.336 0.000 1.221 92 A CB -0.321 18.809 19.000 0.216 0.000 1.160 92 A HN 0.994 nan 8.150 nan 0.000 0.620 93 N N 1.052 119.923 118.700 0.285 0.000 2.527 93 N HA 0.166 4.908 4.740 0.003 0.000 0.236 93 N C 0.736 176.289 175.510 0.072 0.000 0.999 93 N CA -0.117 53.003 53.050 0.117 0.000 0.935 93 N CB 0.698 39.213 38.487 0.047 0.000 1.132 93 N HN 0.449 nan 8.380 nan 0.000 0.511 94 K N 2.038 122.409 120.400 -0.047 0.000 2.026 94 K HA -0.178 4.144 4.320 0.003 0.000 0.208 94 K C 1.305 177.881 176.600 -0.040 0.000 1.048 94 K CA 1.249 57.425 56.287 -0.185 0.000 0.929 94 K CB 0.160 32.184 32.500 -0.794 0.000 0.713 94 K HN 0.621 nan 8.250 nan 0.000 0.439 95 E N 1.505 121.651 120.200 -0.089 0.000 2.077 95 E HA -0.239 4.113 4.350 0.003 0.000 0.193 95 E C 2.071 178.658 176.600 -0.023 0.000 0.989 95 E CA 1.314 57.697 56.400 -0.028 0.000 0.800 95 E CB 0.115 29.782 29.700 -0.055 0.000 0.746 95 E HN 0.149 nan 8.360 nan 0.000 0.452 96 K N 0.250 120.589 120.400 -0.102 0.000 2.097 96 K HA -0.166 4.156 4.320 0.003 0.000 0.205 96 K C 2.301 178.809 176.600 -0.153 0.000 1.050 96 K CA 0.971 57.108 56.287 -0.249 0.000 0.938 96 K CB -0.150 32.029 32.500 -0.536 0.000 0.718 96 K HN 0.149 nan 8.250 nan 0.000 0.442 97 L N 2.073 123.350 121.223 0.089 0.000 1.989 97 L HA -0.201 4.141 4.340 0.003 0.000 0.211 97 L C 2.204 179.214 176.870 0.233 0.000 1.071 97 L CA 2.092 57.134 54.840 0.336 0.000 0.749 97 L CB -0.684 41.520 42.059 0.241 0.000 0.890 97 L HN 0.310 nan 8.230 nan 0.000 0.431 98 E N -0.889 119.450 120.200 0.233 0.000 2.077 98 E HA -0.208 4.144 4.350 0.003 0.000 0.193 98 E C 2.079 178.707 176.600 0.046 0.000 0.989 98 E CA 1.098 57.595 56.400 0.162 0.000 0.800 98 E CB -0.206 29.671 29.700 0.294 0.000 0.746 98 E HN 0.625 nan 8.360 nan 0.000 0.452 99 A N 0.100 122.935 122.820 0.025 0.000 1.933 99 A HA -0.161 4.161 4.320 0.003 0.000 0.218 99 A C 2.346 179.876 177.584 -0.089 0.000 1.175 99 A CA 1.928 53.947 52.037 -0.030 0.000 0.628 99 A CB -0.838 18.130 19.000 -0.053 0.000 0.814 99 A HN 0.320 nan 8.150 nan 0.000 0.444 100 T N 0.348 114.830 114.554 -0.121 0.000 2.777 100 T HA -0.082 4.270 4.350 0.003 0.000 0.266 100 T C 1.788 176.320 174.700 -0.281 0.000 1.040 100 T CA 1.441 63.383 62.100 -0.264 0.000 1.141 100 T CB -0.411 68.229 68.868 -0.379 0.000 0.868 100 T HN 0.431 nan 8.240 nan 0.000 0.444 101 I N 1.729 122.209 120.570 -0.150 0.000 2.163 101 I HA -0.229 3.943 4.170 0.003 0.000 0.243 101 I C 2.471 178.474 176.117 -0.190 0.000 1.085 101 I CA 1.117 62.322 61.300 -0.158 0.000 1.347 101 I CB -0.383 37.461 38.000 -0.260 0.000 1.044 101 I HN 0.228 nan 8.210 nan 0.000 0.408 102 N N 0.243 118.849 118.700 -0.157 0.000 2.309 102 N HA -0.190 4.552 4.740 0.003 0.000 0.182 102 N C 1.810 177.282 175.510 -0.063 0.000 1.018 102 N CA 0.900 53.903 53.050 -0.077 0.000 0.876 102 N CB -0.194 38.289 38.487 -0.006 0.000 0.972 102 N HN 0.397 nan 8.380 nan 0.000 0.434 103 E N 1.010 121.153 120.200 -0.094 0.000 2.152 103 E HA -0.037 4.315 4.350 0.003 0.000 0.192 103 E C 1.734 178.282 176.600 -0.086 0.000 0.983 103 E CA 0.566 56.913 56.400 -0.088 0.000 0.818 103 E CB 0.180 29.811 29.700 -0.114 0.000 0.758 103 E HN 0.355 nan 8.360 nan 0.000 0.467 104 L N -0.056 121.101 121.223 -0.110 0.000 2.556 104 L HA 0.128 4.470 4.340 0.003 0.000 0.226 104 L C 1.455 178.298 176.870 -0.045 0.000 1.089 104 L CA -0.232 54.557 54.840 -0.084 0.000 0.864 104 L CB 0.613 42.602 42.059 -0.117 0.000 1.067 104 L HN -0.105 nan 8.230 nan 0.000 0.477 105 V N 0.000 119.885 119.914 -0.048 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 105 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556