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 1tho_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCRPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.056 0.000 0.593 2 D N 1.920 122.307 120.400 -0.022 0.000 2.219 2 D HA -0.065 4.575 4.640 0.000 0.000 0.205 2 D C 1.111 177.404 176.300 -0.011 0.000 0.970 2 D CA 0.817 54.808 54.000 -0.015 0.000 0.851 2 D CB 0.027 40.819 40.800 -0.013 0.000 0.943 2 D HN 0.315 nan 8.370 nan 0.000 0.488 3 K N -0.186 120.208 120.400 -0.011 0.000 2.374 3 K HA 0.266 4.586 4.320 0.000 0.000 0.196 3 K C 0.488 177.083 176.600 -0.009 0.000 1.023 3 K CA -0.124 56.159 56.287 -0.007 0.000 1.103 3 K CB 0.879 33.378 32.500 -0.001 0.000 0.848 3 K HN 0.180 nan 8.250 nan 0.000 0.528 4 I N 2.998 123.561 120.570 -0.012 0.000 2.312 4 I HA 0.088 4.258 4.170 0.000 0.000 0.291 4 I C -0.133 175.987 176.117 0.004 0.000 1.031 4 I CA -0.806 60.485 61.300 -0.016 0.000 1.293 4 I CB 0.765 38.745 38.000 -0.033 0.000 1.403 4 I HN -0.089 nan 8.210 nan 0.000 0.484 5 I N 5.981 126.548 120.570 -0.006 0.000 2.598 5 I HA -0.059 4.111 4.170 0.000 0.000 0.284 5 I C 0.486 176.630 176.117 0.046 0.000 1.140 5 I CA 0.140 61.445 61.300 0.008 0.000 1.420 5 I CB -0.534 37.442 38.000 -0.040 0.000 1.387 5 I HN 0.524 nan 8.210 nan 0.000 0.553 6 H N 6.862 125.929 119.070 -0.004 0.000 2.723 6 H HA 0.526 5.082 4.556 0.000 0.000 0.294 6 H C -0.776 174.566 175.328 0.024 0.000 1.079 6 H CA -0.328 55.737 56.048 0.029 0.000 1.411 6 H CB 0.591 30.378 29.762 0.042 0.000 1.439 6 H HN 0.503 nan 8.280 nan 0.000 0.474 7 L N 4.437 125.493 121.223 -0.278 0.000 2.375 7 L HA 0.488 4.828 4.340 0.000 0.000 0.268 7 L C 0.491 177.215 176.870 -0.242 0.000 1.058 7 L CA -0.738 53.996 54.840 -0.176 0.000 0.803 7 L CB 1.749 43.769 42.059 -0.064 0.000 1.212 7 L HN 0.776 nan 8.230 nan 0.000 0.451 8 T N -4.452 110.068 114.554 -0.057 0.000 2.864 8 T HA 0.288 4.638 4.350 0.000 0.000 0.289 8 T C 0.247 174.985 174.700 0.063 0.000 1.082 8 T CA -0.776 61.315 62.100 -0.015 0.000 1.009 8 T CB 1.767 70.652 68.868 0.027 0.000 1.234 8 T HN 0.415 nan 8.240 nan 0.000 0.526 9 D N 0.375 120.802 120.400 0.045 0.000 2.117 9 D HA -0.099 4.541 4.640 0.000 0.000 0.197 9 D C 1.586 177.939 176.300 0.088 0.000 0.987 9 D CA 1.128 55.161 54.000 0.055 0.000 0.829 9 D CB -0.208 40.603 40.800 0.018 0.000 0.961 9 D HN 0.587 nan 8.370 nan 0.000 0.460 10 D N -0.142 120.297 120.400 0.065 0.000 2.149 10 D HA -0.106 4.535 4.640 0.000 0.000 0.198 10 D C 2.010 178.354 176.300 0.073 0.000 0.990 10 D CA 1.261 55.298 54.000 0.062 0.000 0.839 10 D CB 0.064 40.892 40.800 0.047 0.000 0.948 10 D HN 0.245 nan 8.370 nan 0.000 0.460 11 S N -1.157 114.590 115.700 0.078 0.000 2.503 11 S HA -0.015 4.455 4.470 0.000 0.000 0.215 11 S C 1.893 176.523 174.600 0.051 0.000 1.003 11 S CA -0.400 57.831 58.200 0.051 0.000 0.910 11 S CB -0.441 62.776 63.200 0.030 0.000 0.790 11 S HN 0.150 nan 8.310 nan 0.000 0.514 12 F N 3.389 123.312 119.950 -0.044 0.000 2.091 12 F HA -0.153 4.374 4.527 0.000 0.000 0.299 12 F C 1.969 177.729 175.800 -0.066 0.000 1.103 12 F CA 2.083 60.041 58.000 -0.070 0.000 1.228 12 F CB -0.687 38.296 39.000 -0.028 0.000 0.984 12 F HN 0.355 nan 8.300 nan 0.000 0.477 13 D N -1.306 119.205 120.400 0.185 0.000 2.144 13 D HA -0.166 4.474 4.640 0.000 0.000 0.199 13 D C 1.937 178.225 176.300 -0.019 0.000 0.984 13 D CA 1.939 56.001 54.000 0.103 0.000 0.834 13 D CB -0.024 40.848 40.800 0.121 0.000 0.955 13 D HN 0.355 nan 8.370 nan 0.000 0.465 14 T N -0.674 113.862 114.554 -0.030 0.000 2.809 14 T HA -0.069 4.281 4.350 0.000 0.000 0.260 14 T C 1.261 175.898 174.700 -0.105 0.000 1.039 14 T CA 1.024 63.094 62.100 -0.050 0.000 1.141 14 T CB -0.265 68.589 68.868 -0.022 0.000 0.869 14 T HN 0.094 nan 8.240 nan 0.000 0.437 15 D N 0.573 120.884 120.400 -0.147 0.000 2.183 15 D HA 0.040 4.680 4.640 0.000 0.000 0.203 15 D C 2.062 178.179 176.300 -0.305 0.000 0.969 15 D CA 0.567 54.453 54.000 -0.190 0.000 0.842 15 D CB 0.051 40.744 40.800 -0.179 0.000 0.957 15 D HN 0.252 nan 8.370 nan 0.000 0.484 16 V N 0.084 119.708 119.914 -0.483 0.000 2.840 16 V HA 0.049 4.169 4.120 0.000 0.000 0.234 16 V C 2.345 178.138 176.094 -0.501 0.000 1.159 16 V CA 0.189 62.070 62.300 -0.698 0.000 1.194 16 V CB -0.071 30.853 31.823 -1.498 0.000 0.971 16 V HN 0.050 nan 8.190 nan 0.000 0.494 17 L N -0.220 120.765 121.223 -0.397 0.000 2.291 17 L HA -0.022 4.318 4.340 0.000 0.000 0.214 17 L C 1.957 178.790 176.870 -0.062 0.000 1.120 17 L CA 1.278 56.028 54.840 -0.150 0.000 0.799 17 L CB -0.310 41.754 42.059 0.008 0.000 0.925 17 L HN 0.264 nan 8.230 nan 0.000 0.446 18 K N 0.011 120.363 120.400 -0.080 0.000 2.372 18 K HA 0.257 4.577 4.320 0.000 0.000 0.200 18 K C 0.459 177.030 176.600 -0.048 0.000 1.022 18 K CA -0.202 56.060 56.287 -0.041 0.000 1.125 18 K CB 0.580 33.063 32.500 -0.029 0.000 0.855 18 K HN 0.135 nan 8.250 nan 0.000 0.524 19 A N 1.717 124.491 122.820 -0.077 0.000 2.340 19 A HA 0.209 4.529 4.320 0.000 0.000 0.268 19 A C -0.697 176.865 177.584 -0.037 0.000 1.100 19 A CA -0.669 51.328 52.037 -0.066 0.000 0.803 19 A CB 0.145 19.083 19.000 -0.103 0.000 1.043 19 A HN 0.406 nan 8.150 nan 0.000 0.488 20 D N 0.634 121.019 120.400 -0.026 0.000 2.345 20 D HA 0.494 5.134 4.640 0.000 0.000 0.247 20 D C 0.714 177.008 176.300 -0.009 0.000 1.108 20 D CA 0.488 54.482 54.000 -0.011 0.000 0.894 20 D CB 0.787 41.583 40.800 -0.007 0.000 1.203 20 D HN 1.314 nan 8.370 nan 0.000 0.430 21 G N 0.884 109.685 108.800 0.002 0.000 2.584 21 G HA2 0.268 4.228 3.960 0.000 0.000 0.229 21 G HA3 0.268 4.228 3.960 0.000 0.000 0.229 21 G C -0.356 174.552 174.900 0.013 0.000 1.320 21 G CA -0.353 44.752 45.100 0.008 0.000 0.891 21 G HN 1.263 nan 8.290 nan 0.000 0.573 22 A N -0.524 122.305 122.820 0.014 0.000 2.306 22 A HA 0.854 5.174 4.320 0.000 0.000 0.314 22 A C -0.034 177.558 177.584 0.014 0.000 1.164 22 A CA 0.322 52.373 52.037 0.024 0.000 0.822 22 A CB 1.084 20.092 19.000 0.013 0.000 1.130 22 A HN 2.231 nan 8.150 nan 0.000 0.496 23 I N 1.838 122.431 120.570 0.040 0.000 2.644 23 I HA 0.543 4.713 4.170 0.000 0.000 0.291 23 I C -1.927 174.240 176.117 0.082 0.000 1.180 23 I CA -0.940 60.366 61.300 0.010 0.000 1.040 23 I CB 1.737 39.685 38.000 -0.087 0.000 1.255 23 I HN 0.610 nan 8.210 nan 0.000 0.422 24 L N 8.451 129.703 121.223 0.048 0.000 2.264 24 L HA 0.616 4.956 4.340 0.000 0.000 0.289 24 L C -1.188 175.718 176.870 0.059 0.000 1.044 24 L CA -0.151 54.743 54.840 0.090 0.000 0.807 24 L CB 1.444 43.533 42.059 0.051 0.000 1.192 24 L HN 0.448 nan 8.230 nan 0.000 0.425 25 V N 4.232 124.216 119.914 0.116 0.000 2.417 25 V HA 0.342 4.462 4.120 0.000 0.000 0.291 25 V C -0.653 175.436 176.094 -0.009 0.000 1.024 25 V CA -0.726 61.571 62.300 -0.006 0.000 0.861 25 V CB 1.568 33.382 31.823 -0.014 0.000 0.985 25 V HN 0.746 nan 8.190 nan 0.000 0.436 26 D N 3.968 124.322 120.400 -0.077 0.000 2.359 26 D HA 0.351 4.991 4.640 0.000 0.000 0.230 26 D C -0.757 175.529 176.300 -0.023 0.000 1.118 26 D CA -0.197 53.808 54.000 0.008 0.000 0.844 26 D CB 0.561 41.352 40.800 -0.014 0.000 1.059 26 D HN 0.237 nan 8.370 nan 0.000 0.493 27 F N 5.039 125.083 119.950 0.157 0.000 2.420 27 F HA 0.427 4.954 4.527 0.000 0.000 0.352 27 F C 0.337 176.235 175.800 0.163 0.000 1.108 27 F CA -0.338 57.742 58.000 0.132 0.000 1.162 27 F CB 0.607 39.639 39.000 0.055 0.000 1.118 27 F HN 0.336 nan 8.300 nan 0.000 0.510 28 W N 1.990 123.292 121.300 0.004 0.000 3.003 28 W HA 0.884 5.544 4.660 0.000 0.000 0.362 28 W C -2.020 174.381 176.519 -0.197 0.000 1.213 28 W CA -1.773 55.503 57.345 -0.115 0.000 1.157 28 W CB 1.279 30.674 29.460 -0.108 0.000 1.493 28 W HN 0.704 nan 8.180 nan 0.000 0.589 29 A N 0.295 122.828 122.820 -0.480 0.000 2.604 29 A HA 0.404 4.724 4.320 0.000 0.000 0.295 29 A C 0.467 177.831 177.584 -0.367 0.000 1.067 29 A CA -0.403 51.178 52.037 -0.759 0.000 0.683 29 A CB 1.679 20.082 19.000 -0.995 0.000 1.281 29 A HN 0.607 nan 8.150 nan 0.000 0.407 30 E N 0.991 121.101 120.200 -0.149 0.000 2.209 30 E HA -0.156 4.194 4.350 0.000 0.000 0.196 30 E C 1.402 178.073 176.600 0.119 0.000 0.993 30 E CA 1.846 58.321 56.400 0.126 0.000 0.819 30 E CB -0.036 29.759 29.700 0.158 0.000 0.745 30 E HN 0.878 nan 8.360 nan 0.000 0.477 31 W N 0.310 121.646 121.300 0.061 0.000 2.699 31 W HA 0.085 4.745 4.660 0.000 0.000 0.249 31 W C 1.065 177.621 176.519 0.063 0.000 1.280 31 W CA -0.476 56.898 57.345 0.049 0.000 1.345 31 W CB -1.162 28.311 29.460 0.021 0.000 1.128 31 W HN -0.098 nan 8.180 nan 0.000 0.642 32 C N 3.374 122.549 119.300 -0.209 0.000 2.649 32 C HA 0.225 4.685 4.460 0.000 0.000 0.377 32 C C 2.539 177.542 174.990 0.022 0.000 1.321 32 C CA -0.194 58.739 59.018 -0.141 0.000 2.368 32 C CB 0.822 28.410 27.740 -0.253 0.000 2.597 32 C HN 0.530 nan 8.230 nan 0.000 0.678 33 R N 2.742 123.259 120.500 0.028 0.000 2.265 33 R HA -0.205 4.135 4.340 0.000 0.000 0.256 33 R C -0.702 175.600 176.300 0.003 0.000 1.120 33 R CA 3.301 59.409 56.100 0.014 0.000 0.956 33 R CB -1.689 28.621 30.300 0.017 0.000 0.925 33 R HN 0.821 nan 8.270 nan 0.000 0.448 34 P HA -0.170 nan 4.420 nan 0.000 0.216 34 P C 1.026 178.315 177.300 -0.017 0.000 1.153 34 P CA 1.778 64.874 63.100 -0.006 0.000 0.858 34 P CB -0.267 31.433 31.700 -0.000 0.000 0.789 35 C N 0.032 119.323 119.300 -0.015 0.000 2.440 35 C HA -0.010 4.450 4.460 0.000 0.000 0.278 35 C C 2.792 177.743 174.990 -0.064 0.000 1.295 35 C CA 0.756 59.758 59.018 -0.027 0.000 1.738 35 C CB -1.296 26.451 27.740 0.011 0.000 1.987 35 C HN 0.295 nan 8.230 nan 0.000 0.492 36 K N 0.419 120.792 120.400 -0.046 0.000 2.057 36 K HA -0.092 4.228 4.320 0.000 0.000 0.207 36 K C 2.003 178.571 176.600 -0.054 0.000 1.049 36 K CA 1.373 57.627 56.287 -0.055 0.000 0.931 36 K CB -0.247 32.237 32.500 -0.026 0.000 0.714 36 K HN 0.510 nan 8.250 nan 0.000 0.440 37 M N 0.574 120.151 119.600 -0.039 0.000 2.213 37 M HA -0.139 4.341 4.480 0.000 0.000 0.263 37 M C 2.127 178.400 176.300 -0.045 0.000 1.062 37 M CA 1.543 56.822 55.300 -0.035 0.000 1.105 37 M CB -0.338 32.248 32.600 -0.024 0.000 1.385 37 M HN 0.216 nan 8.290 nan 0.000 0.417 38 I N -3.342 117.193 120.570 -0.057 0.000 3.228 38 I HA 0.192 4.362 4.170 0.000 0.000 0.279 38 I C 2.422 178.489 176.117 -0.082 0.000 1.221 38 I CA 0.554 61.817 61.300 -0.063 0.000 1.458 38 I CB -0.662 37.301 38.000 -0.062 0.000 1.105 38 I HN 0.009 nan 8.210 nan 0.000 0.445 39 A N 2.427 125.178 122.820 -0.114 0.000 1.917 39 A HA -0.065 4.255 4.320 0.000 0.000 0.219 39 A C 0.351 177.873 177.584 -0.102 0.000 1.182 39 A CA 1.960 53.910 52.037 -0.145 0.000 0.633 39 A CB -1.996 16.886 19.000 -0.196 0.000 0.819 39 A HN 0.388 nan 8.150 nan 0.000 0.448 40 P HA -0.110 nan 4.420 nan 0.000 0.216 40 P C 1.330 178.607 177.300 -0.038 0.000 1.153 40 P CA 0.911 63.980 63.100 -0.052 0.000 0.848 40 P CB -0.120 31.556 31.700 -0.040 0.000 0.787 41 I N -1.333 119.216 120.570 -0.035 0.000 2.252 41 I HA -0.214 3.956 4.170 0.000 0.000 0.245 41 I C 2.269 178.374 176.117 -0.019 0.000 1.102 41 I CA 1.242 62.530 61.300 -0.020 0.000 1.385 41 I CB -0.693 37.294 38.000 -0.020 0.000 1.064 41 I HN -0.132 nan 8.210 nan 0.000 0.414 42 L N 0.289 121.488 121.223 -0.041 0.000 2.079 42 L HA -0.256 4.085 4.340 0.000 0.000 0.210 42 L C 2.126 178.979 176.870 -0.027 0.000 1.081 42 L CA 1.213 56.028 54.840 -0.041 0.000 0.752 42 L CB -0.763 41.254 42.059 -0.070 0.000 0.896 42 L HN 0.310 nan 8.230 nan 0.000 0.433 43 D N -0.035 120.345 120.400 -0.033 0.000 2.144 43 D HA -0.174 4.466 4.640 0.000 0.000 0.199 43 D C 2.065 178.366 176.300 0.002 0.000 0.984 43 D CA 1.148 55.135 54.000 -0.022 0.000 0.834 43 D CB -0.026 40.756 40.800 -0.031 0.000 0.955 43 D HN 0.470 nan 8.370 nan 0.000 0.465 44 E N 0.319 120.524 120.200 0.010 0.000 2.028 44 E HA -0.124 4.226 4.350 0.000 0.000 0.191 44 E C 2.247 178.889 176.600 0.071 0.000 0.988 44 E CA 0.367 56.785 56.400 0.031 0.000 0.799 44 E CB 0.091 29.809 29.700 0.029 0.000 0.755 44 E HN 0.170 nan 8.360 nan 0.000 0.447 45 I N 1.340 121.960 120.570 0.084 0.000 2.208 45 I HA -0.248 3.922 4.170 0.000 0.000 0.245 45 I C 2.493 178.714 176.117 0.174 0.000 1.097 45 I CA 1.206 62.601 61.300 0.157 0.000 1.363 45 I CB -1.362 36.661 38.000 0.038 0.000 1.051 45 I HN 0.029 nan 8.210 nan 0.000 0.413 46 A N 0.044 122.912 122.820 0.079 0.000 1.933 46 A HA -0.251 4.069 4.320 0.000 0.000 0.218 46 A C 2.079 179.709 177.584 0.076 0.000 1.175 46 A CA 2.109 54.184 52.037 0.064 0.000 0.628 46 A CB -0.726 18.286 19.000 0.019 0.000 0.814 46 A HN 0.382 nan 8.150 nan 0.000 0.444 47 D N -0.613 119.825 120.400 0.062 0.000 2.077 47 D HA -0.099 4.541 4.640 0.000 0.000 0.196 47 D C 2.052 178.378 176.300 0.044 0.000 0.986 47 D CA 1.473 55.497 54.000 0.040 0.000 0.829 47 D CB -0.123 40.692 40.800 0.025 0.000 0.983 47 D HN 0.573 nan 8.370 nan 0.000 0.453 48 E N -0.868 119.370 120.200 0.064 0.000 2.118 48 E HA -0.191 4.159 4.350 0.000 0.000 0.195 48 E C 0.925 177.474 176.600 -0.086 0.000 0.992 48 E CA 0.830 57.230 56.400 0.001 0.000 0.804 48 E CB -0.043 29.677 29.700 0.034 0.000 0.741 48 E HN 0.466 nan 8.360 nan 0.000 0.458 49 Y N 1.065 121.364 120.300 -0.001 0.000 2.571 49 Y HA 0.132 4.682 4.550 0.000 0.000 0.275 49 Y C 0.281 176.178 175.900 -0.005 0.000 1.179 49 Y CA -0.264 57.836 58.100 -0.001 0.000 1.242 49 Y CB 0.045 38.507 38.460 0.003 0.000 1.126 49 Y HN -0.113 nan 8.280 nan 0.000 0.524 50 Q N 0.419 120.269 119.800 0.083 0.000 2.549 50 Q HA -0.048 4.293 4.340 0.000 0.000 0.347 50 Q C 1.402 177.421 176.000 0.032 0.000 1.081 50 Q CA 1.533 57.363 55.803 0.045 0.000 1.093 50 Q CB 0.170 28.917 28.738 0.015 0.000 1.067 50 Q HN 0.818 nan 8.270 nan 0.000 0.398 51 G N 3.239 112.059 108.800 0.032 0.000 2.284 51 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 51 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 51 G C 0.981 175.902 174.900 0.035 0.000 0.997 51 G CA 0.842 45.955 45.100 0.022 0.000 0.621 51 G HN 0.582 nan 8.290 nan 0.000 0.534 52 K N -0.999 119.441 120.400 0.067 0.000 2.262 52 K HA 0.582 4.902 4.320 0.000 0.000 0.200 52 K C 0.453 177.116 176.600 0.106 0.000 1.049 52 K CA 1.027 57.373 56.287 0.100 0.000 0.979 52 K CB 0.236 32.840 32.500 0.172 0.000 0.773 52 K HN 0.664 nan 8.250 nan 0.000 0.474 53 L N -1.130 120.155 121.223 0.104 0.000 2.612 53 L HA 0.362 4.702 4.340 0.000 0.000 0.256 53 L C -1.695 175.197 176.870 0.037 0.000 0.949 53 L CA -0.262 54.614 54.840 0.060 0.000 0.867 53 L CB 2.110 44.194 42.059 0.042 0.000 1.417 53 L HN -0.188 nan 8.230 nan 0.000 0.414 54 T N 3.037 117.594 114.554 0.004 0.000 2.794 54 T HA 0.699 5.049 4.350 0.000 0.000 0.280 54 T C -0.670 174.015 174.700 -0.025 0.000 0.987 54 T CA -0.376 61.717 62.100 -0.013 0.000 0.993 54 T CB 1.561 70.408 68.868 -0.035 0.000 0.939 54 T HN 0.433 nan 8.240 nan 0.000 0.449 55 V N 2.467 122.366 119.914 -0.025 0.000 2.532 55 V HA 0.858 4.978 4.120 0.000 0.000 0.295 55 V C 0.147 176.212 176.094 -0.048 0.000 1.041 55 V CA -0.603 61.677 62.300 -0.034 0.000 0.926 55 V CB 1.319 33.124 31.823 -0.030 0.000 0.992 55 V HN 1.107 nan 8.190 nan 0.000 0.457 56 A N 4.619 127.401 122.820 -0.063 0.000 2.572 56 A HA 0.833 5.154 4.320 0.000 0.000 0.295 56 A C -0.946 176.589 177.584 -0.081 0.000 1.072 56 A CA -0.879 51.112 52.037 -0.077 0.000 0.691 56 A CB 1.771 20.697 19.000 -0.123 0.000 1.291 56 A HN 0.734 nan 8.150 nan 0.000 0.404 57 K N 0.284 120.652 120.400 -0.052 0.000 2.259 57 K HA 0.707 5.027 4.320 0.000 0.000 0.252 57 K C -1.627 174.982 176.600 0.013 0.000 0.936 57 K CA -0.508 55.786 56.287 0.011 0.000 0.810 57 K CB 2.532 35.071 32.500 0.064 0.000 1.143 57 K HN 0.564 nan 8.250 nan 0.000 0.427 58 L N 2.497 123.701 121.223 -0.032 0.000 2.406 58 L HA 0.358 4.698 4.340 0.000 0.000 0.272 58 L C -1.102 175.625 176.870 -0.237 0.000 0.980 58 L CA -0.607 54.137 54.840 -0.160 0.000 0.831 58 L CB 1.527 43.417 42.059 -0.282 0.000 1.253 58 L HN 0.577 nan 8.230 nan 0.000 0.406 59 N N 5.211 123.671 118.700 -0.399 0.000 2.411 59 N HA 0.129 4.869 4.740 0.000 0.000 0.259 59 N C 1.077 176.351 175.510 -0.393 0.000 1.103 59 N CA -0.184 52.361 53.050 -0.841 0.000 0.954 59 N CB 1.123 39.138 38.487 -0.786 0.000 1.085 59 N HN 0.848 nan 8.380 nan 0.000 0.485 60 I N 0.470 120.858 120.570 -0.303 0.000 2.676 60 I HA -0.043 4.128 4.170 0.000 0.000 0.259 60 I C 0.885 176.977 176.117 -0.043 0.000 1.194 60 I CA 0.701 61.958 61.300 -0.073 0.000 1.473 60 I CB 0.042 38.058 38.000 0.027 0.000 1.096 60 I HN 0.228 nan 8.210 nan 0.000 0.443 61 D N 1.546 121.897 120.400 -0.081 0.000 2.091 61 D HA -0.141 4.499 4.640 0.000 0.000 0.199 61 D C 2.295 178.582 176.300 -0.022 0.000 0.980 61 D CA 1.400 55.404 54.000 0.007 0.000 0.831 61 D CB -0.238 40.588 40.800 0.044 0.000 0.987 61 D HN 0.556 nan 8.370 nan 0.000 0.460 62 Q N 0.131 119.888 119.800 -0.071 0.000 2.167 62 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 62 Q C 0.184 176.166 176.000 -0.030 0.000 0.970 62 Q CA 0.657 56.436 55.803 -0.040 0.000 0.855 62 Q CB 0.202 28.917 28.738 -0.038 0.000 0.911 62 Q HN 0.196 nan 8.270 nan 0.000 0.438 63 N N 0.964 119.635 118.700 -0.048 0.000 2.746 63 N HA 0.142 4.883 4.740 0.000 0.000 0.250 63 N C -2.283 173.222 175.510 -0.008 0.000 1.146 63 N CA -0.919 52.116 53.050 -0.026 0.000 0.828 63 N CB 1.640 40.103 38.487 -0.039 0.000 1.158 63 N HN 0.090 nan 8.380 nan 0.000 0.519 64 P HA 0.081 nan 4.420 nan 0.000 0.245 64 P C 1.124 178.425 177.300 0.001 0.000 1.203 64 P CA 0.454 63.559 63.100 0.008 0.000 0.792 64 P CB 0.518 32.223 31.700 0.008 0.000 0.997 65 G N -0.345 108.450 108.800 -0.009 0.000 2.777 65 G HA2 -0.045 3.915 3.960 0.000 0.000 0.211 65 G HA3 -0.045 3.915 3.960 0.000 0.000 0.211 65 G C 1.194 176.070 174.900 -0.041 0.000 1.149 65 G CA 0.586 45.672 45.100 -0.023 0.000 0.785 65 G HN 0.167 nan 8.290 nan 0.000 0.536 66 T N 1.207 115.739 114.554 -0.036 0.000 2.852 66 T HA 0.176 4.526 4.350 0.000 0.000 0.256 66 T C 2.860 177.580 174.700 0.034 0.000 1.038 66 T CA 1.000 63.061 62.100 -0.064 0.000 1.141 66 T CB -0.168 68.594 68.868 -0.176 0.000 0.869 66 T HN 0.277 nan 8.240 nan 0.000 0.439 67 A N 2.564 125.400 122.820 0.027 0.000 1.908 67 A HA -0.021 4.299 4.320 0.000 0.000 0.218 67 A C 0.098 177.636 177.584 -0.077 0.000 1.181 67 A CA 1.202 53.171 52.037 -0.113 0.000 0.627 67 A CB -1.622 17.304 19.000 -0.123 0.000 0.818 67 A HN 0.354 nan 8.150 nan 0.000 0.445 68 P HA -0.229 nan 4.420 nan 0.000 0.216 68 P C 0.825 178.053 177.300 -0.119 0.000 1.157 68 P CA 1.812 64.868 63.100 -0.073 0.000 0.880 68 P CB -0.252 31.413 31.700 -0.058 0.000 0.791 69 K N -2.060 118.233 120.400 -0.179 0.000 2.362 69 K HA -0.097 4.223 4.320 0.000 0.000 0.200 69 K C 1.327 177.587 176.600 -0.567 0.000 1.046 69 K CA 1.122 57.196 56.287 -0.354 0.000 0.952 69 K CB -0.343 31.887 32.500 -0.449 0.000 0.753 69 K HN 0.306 nan 8.250 nan 0.000 0.466 70 Y N -0.348 119.907 120.300 -0.075 0.000 2.500 70 Y HA 0.228 4.778 4.550 0.000 0.000 0.246 70 Y C 1.150 176.982 175.900 -0.112 0.000 1.146 70 Y CA -0.088 57.968 58.100 -0.073 0.000 1.230 70 Y CB 1.201 39.622 38.460 -0.066 0.000 1.214 70 Y HN 0.169 nan 8.280 nan 0.000 0.526 71 G N 1.285 110.061 108.800 -0.040 0.000 2.160 71 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 71 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 71 G C -0.098 174.760 174.900 -0.071 0.000 1.022 71 G CA -0.104 44.965 45.100 -0.051 0.000 0.741 71 G HN 0.269 nan 8.290 nan 0.000 0.508 72 I N 0.204 120.696 120.570 -0.129 0.000 2.556 72 I HA 0.267 4.437 4.170 0.000 0.000 0.284 72 I C 1.732 177.801 176.117 -0.080 0.000 1.114 72 I CA -0.426 60.778 61.300 -0.161 0.000 1.418 72 I CB 0.761 38.542 38.000 -0.364 0.000 1.394 72 I HN 0.082 nan 8.210 nan 0.000 0.552 73 R N 4.299 124.772 120.500 -0.046 0.000 2.084 73 R HA 0.332 4.672 4.340 0.000 0.000 0.209 73 R C 0.720 177.034 176.300 0.024 0.000 1.173 73 R CA 0.279 56.375 56.100 -0.006 0.000 1.053 73 R CB -0.489 29.809 30.300 -0.003 0.000 0.948 73 R HN 0.712 nan 8.270 nan 0.000 0.460 74 G N 1.340 110.149 108.800 0.016 0.000 2.568 74 G HA2 0.630 4.590 3.960 0.000 0.000 0.313 74 G HA3 0.630 4.590 3.960 0.000 0.000 0.313 74 G C -0.374 174.536 174.900 0.015 0.000 1.227 74 G CA -0.683 44.442 45.100 0.043 0.000 0.979 74 G HN 0.164 nan 8.290 nan 0.000 0.486 75 I N -1.298 119.273 120.570 0.002 0.000 2.603 75 I HA 0.635 4.805 4.170 0.000 0.000 0.300 75 I C -2.358 173.747 176.117 -0.020 0.000 1.017 75 I CA -2.779 58.511 61.300 -0.017 0.000 1.098 75 I CB 2.434 40.363 38.000 -0.118 0.000 1.279 75 I HN 0.236 nan 8.210 nan 0.000 0.437 76 P HA 0.241 nan 4.420 nan 0.000 0.275 76 P C -0.680 176.647 177.300 0.045 0.000 1.227 76 P CA 0.091 63.220 63.100 0.049 0.000 0.781 76 P CB 1.202 32.920 31.700 0.030 0.000 0.906 77 T N 3.064 117.685 114.554 0.111 0.000 2.876 77 T HA 0.531 4.881 4.350 0.000 0.000 0.289 77 T C -0.298 174.521 174.700 0.199 0.000 1.014 77 T CA -0.464 61.690 62.100 0.090 0.000 0.986 77 T CB 0.779 69.667 68.868 0.034 0.000 1.021 77 T HN 0.221 nan 8.240 nan 0.000 0.458 78 L N 3.737 125.013 121.223 0.089 0.000 2.325 78 L HA 0.578 4.918 4.340 0.000 0.000 0.281 78 L C -0.797 176.157 176.870 0.141 0.000 1.004 78 L CA -0.788 54.114 54.840 0.105 0.000 0.823 78 L CB 1.272 43.297 42.059 -0.057 0.000 1.236 78 L HN 0.352 nan 8.230 nan 0.000 0.415 79 L N 4.452 125.835 121.223 0.266 0.000 2.322 79 L HA 0.474 4.814 4.340 0.000 0.000 0.281 79 L C -0.587 176.410 176.870 0.211 0.000 1.014 79 L CA -0.753 54.204 54.840 0.196 0.000 0.815 79 L CB 2.169 44.319 42.059 0.152 0.000 1.247 79 L HN 0.406 nan 8.230 nan 0.000 0.421 80 L N 3.488 124.806 121.223 0.158 0.000 2.264 80 L HA 0.499 4.839 4.340 0.000 0.000 0.289 80 L C -1.011 175.842 176.870 -0.029 0.000 1.044 80 L CA 0.378 55.288 54.840 0.116 0.000 0.807 80 L CB 0.580 42.664 42.059 0.042 0.000 1.192 80 L HN 0.200 nan 8.230 nan 0.000 0.425 81 F N 4.302 124.251 119.950 -0.002 0.000 2.443 81 F HA 0.539 5.066 4.527 0.000 0.000 0.335 81 F C 0.143 175.926 175.800 -0.028 0.000 1.104 81 F CA -0.476 57.514 58.000 -0.016 0.000 1.013 81 F CB 1.515 40.487 39.000 -0.048 0.000 1.136 81 F HN 0.313 nan 8.300 nan 0.000 0.470 82 K N 3.262 123.752 120.400 0.150 0.000 2.535 82 K HA 0.272 4.592 4.320 0.000 0.000 0.253 82 K C -0.800 175.857 176.600 0.096 0.000 0.953 82 K CA -0.825 55.511 56.287 0.082 0.000 0.863 82 K CB 1.113 33.631 32.500 0.030 0.000 1.111 82 K HN 0.582 nan 8.250 nan 0.000 0.431 83 N N 2.209 120.956 118.700 0.078 0.000 2.696 83 N HA -0.220 4.520 4.740 0.000 0.000 0.256 83 N C 0.616 176.182 175.510 0.093 0.000 1.031 83 N CA 1.363 54.449 53.050 0.060 0.000 0.730 83 N CB -0.969 37.544 38.487 0.042 0.000 0.894 83 N HN 1.161 nan 8.380 nan 0.000 0.544 84 G N -1.037 107.842 108.800 0.132 0.000 2.253 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 84 G C -0.214 174.881 174.900 0.325 0.000 0.998 84 G CA 0.717 45.929 45.100 0.188 0.000 0.621 84 G HN 0.543 nan 8.290 nan 0.000 0.524 85 E N 0.077 120.438 120.200 0.268 0.000 2.227 85 E HA 0.537 4.887 4.350 0.000 0.000 0.268 85 E C -0.168 176.433 176.600 0.002 0.000 0.907 85 E CA -0.935 55.572 56.400 0.177 0.000 0.786 85 E CB 2.668 32.421 29.700 0.088 0.000 1.191 85 E HN 0.116 nan 8.360 nan 0.000 0.411 86 V N 2.141 121.946 119.914 -0.182 0.000 2.479 86 V HA 0.029 4.149 4.120 0.000 0.000 0.281 86 V C 1.033 177.020 176.094 -0.179 0.000 1.031 86 V CA 0.635 62.685 62.300 -0.417 0.000 1.038 86 V CB 0.611 32.239 31.823 -0.325 0.000 0.981 86 V HN 0.905 nan 8.190 nan 0.000 0.478 87 A N 4.227 126.950 122.820 -0.161 0.000 1.956 87 A HA 0.730 5.050 4.320 0.000 0.000 0.212 87 A C 0.984 178.518 177.584 -0.084 0.000 1.188 87 A CA 0.949 52.927 52.037 -0.098 0.000 0.675 87 A CB 0.152 19.088 19.000 -0.105 0.000 0.845 87 A HN 1.359 nan 8.150 nan 0.000 0.455 88 A N -2.725 120.063 122.820 -0.053 0.000 2.567 88 A HA 0.603 4.924 4.320 0.000 0.000 0.291 88 A C -0.768 176.959 177.584 0.238 0.000 1.048 88 A CA -0.091 51.990 52.037 0.073 0.000 0.661 88 A CB 0.216 19.221 19.000 0.008 0.000 1.288 88 A HN 0.200 nan 8.150 nan 0.000 0.424 89 T N 1.407 116.126 114.554 0.275 0.000 2.912 89 T HA 0.676 5.026 4.350 0.000 0.000 0.299 89 T C -1.160 173.525 174.700 -0.025 0.000 1.052 89 T CA -0.616 61.557 62.100 0.121 0.000 0.996 89 T CB 1.597 70.488 68.868 0.039 0.000 1.070 89 T HN 0.506 nan 8.240 nan 0.000 0.465 90 K N 2.339 122.589 120.400 -0.249 0.000 2.507 90 K HA 0.631 4.951 4.320 0.000 0.000 0.251 90 K C -1.282 175.200 176.600 -0.196 0.000 0.943 90 K CA -0.533 55.525 56.287 -0.382 0.000 0.794 90 K CB 2.317 34.360 32.500 -0.761 0.000 1.188 90 K HN 0.410 nan 8.250 nan 0.000 0.428 91 V N 1.520 121.361 119.914 -0.122 0.000 2.581 91 V HA 0.728 4.849 4.120 0.000 0.000 0.303 91 V C 0.623 176.679 176.094 -0.062 0.000 1.041 91 V CA -0.043 62.216 62.300 -0.068 0.000 0.907 91 V CB 1.222 33.019 31.823 -0.042 0.000 0.994 91 V HN 1.003 nan 8.190 nan 0.000 0.442 92 G N 3.109 111.885 108.800 -0.040 0.000 2.828 92 G HA2 0.238 4.198 3.960 0.000 0.000 0.463 92 G HA3 0.238 4.198 3.960 0.000 0.000 0.463 92 G C -0.039 174.833 174.900 -0.046 0.000 1.394 92 G CA -0.262 44.818 45.100 -0.033 0.000 0.862 92 G HN 1.686 nan 8.290 nan 0.000 0.540 93 A N -0.295 122.504 122.820 -0.034 0.000 2.388 93 A HA 0.815 5.136 4.320 0.000 0.000 0.257 93 A C 0.593 178.151 177.584 -0.043 0.000 1.095 93 A CA 0.808 52.823 52.037 -0.037 0.000 0.791 93 A CB 0.227 19.213 19.000 -0.024 0.000 1.029 93 A HN 2.288 nan 8.150 nan 0.000 0.489 94 L N 0.212 121.406 121.223 -0.048 0.000 2.491 94 L HA 0.830 5.170 4.340 0.000 0.000 0.254 94 L C -0.100 176.752 176.870 -0.031 0.000 1.048 94 L CA -0.713 54.101 54.840 -0.043 0.000 0.855 94 L CB 1.674 43.692 42.059 -0.069 0.000 1.466 94 L HN 0.724 nan 8.230 nan 0.000 0.409 95 S N -0.102 115.587 115.700 -0.018 0.000 2.645 95 S HA 0.274 4.744 4.470 0.000 0.000 0.266 95 S C 0.726 175.325 174.600 -0.000 0.000 1.258 95 S CA -0.414 57.782 58.200 -0.007 0.000 0.990 95 S CB 1.377 64.577 63.200 0.000 0.000 0.967 95 S HN 0.886 nan 8.310 nan 0.000 0.556 96 K N 0.912 121.317 120.400 0.008 0.000 2.097 96 K HA -0.073 4.247 4.320 0.000 0.000 0.205 96 K C 2.058 178.681 176.600 0.039 0.000 1.050 96 K CA 1.449 57.749 56.287 0.022 0.000 0.938 96 K CB -1.171 31.345 32.500 0.025 0.000 0.718 96 K HN 0.848 nan 8.250 nan 0.000 0.442 97 G N 1.555 110.376 108.800 0.034 0.000 2.404 97 G HA2 -0.300 3.660 3.960 0.000 0.000 0.215 97 G HA3 -0.300 3.660 3.960 0.000 0.000 0.215 97 G C 1.405 176.333 174.900 0.047 0.000 1.174 97 G CA 0.919 46.044 45.100 0.042 0.000 0.780 97 G HN 0.572 nan 8.290 nan 0.000 0.537 98 Q N -0.168 119.652 119.800 0.034 0.000 2.297 98 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 98 Q C 2.311 178.346 176.000 0.058 0.000 0.962 98 Q CA 0.832 56.660 55.803 0.042 0.000 0.879 98 Q CB -0.282 28.468 28.738 0.021 0.000 0.947 98 Q HN 0.394 nan 8.270 nan 0.000 0.462 99 L N 1.232 122.481 121.223 0.042 0.000 2.109 99 L HA -0.041 4.299 4.340 0.000 0.000 0.207 99 L C 1.908 178.844 176.870 0.111 0.000 1.086 99 L CA 1.768 56.642 54.840 0.057 0.000 0.760 99 L CB -0.270 41.795 42.059 0.011 0.000 0.910 99 L HN 0.029 nan 8.230 nan 0.000 0.437 100 K N -0.360 120.099 120.400 0.098 0.000 2.147 100 K HA -0.161 4.159 4.320 0.000 0.000 0.205 100 K C 1.910 178.584 176.600 0.123 0.000 1.049 100 K CA 1.661 58.027 56.287 0.130 0.000 0.936 100 K CB -0.112 32.478 32.500 0.151 0.000 0.722 100 K HN 0.514 nan 8.250 nan 0.000 0.446 101 E N 0.204 120.471 120.200 0.111 0.000 2.047 101 E HA -0.196 4.154 4.350 0.000 0.000 0.191 101 E C 1.877 178.549 176.600 0.121 0.000 0.987 101 E CA 1.082 57.541 56.400 0.099 0.000 0.799 101 E CB -0.214 29.539 29.700 0.088 0.000 0.752 101 E HN 0.245 nan 8.360 nan 0.000 0.449 102 F N 1.874 121.820 119.950 -0.007 0.000 2.095 102 F HA -0.205 4.322 4.527 0.000 0.000 0.298 102 F C 1.979 177.760 175.800 -0.032 0.000 1.104 102 F CA 1.436 59.424 58.000 -0.019 0.000 1.232 102 F CB -0.153 38.831 39.000 -0.027 0.000 0.987 102 F HN -0.110 nan 8.300 nan 0.000 0.475 103 L N -0.165 121.045 121.223 -0.021 0.000 2.093 103 L HA -0.169 4.171 4.340 0.000 0.000 0.208 103 L C 2.164 178.970 176.870 -0.107 0.000 1.085 103 L CA 1.177 55.904 54.840 -0.189 0.000 0.755 103 L CB -0.899 40.996 42.059 -0.274 0.000 0.904 103 L HN 0.074 nan 8.230 nan 0.000 0.435 104 D N 0.638 121.044 120.400 0.010 0.000 2.117 104 D HA -0.147 4.494 4.640 0.000 0.000 0.197 104 D C 2.272 178.561 176.300 -0.017 0.000 0.987 104 D CA 1.552 55.579 54.000 0.045 0.000 0.829 104 D CB -0.046 40.804 40.800 0.083 0.000 0.961 104 D HN 0.288 nan 8.370 nan 0.000 0.460 105 A N 0.582 123.373 122.820 -0.047 0.000 2.070 105 A HA -0.145 4.175 4.320 0.000 0.000 0.220 105 A C 1.769 179.287 177.584 -0.110 0.000 1.159 105 A CA 1.176 53.174 52.037 -0.065 0.000 0.656 105 A CB -0.193 18.772 19.000 -0.058 0.000 0.800 105 A HN 0.177 nan 8.150 nan 0.000 0.453 106 N N -1.310 117.282 118.700 -0.180 0.000 2.184 106 N HA 0.133 4.873 4.740 0.000 0.000 0.206 106 N C -0.404 175.022 175.510 -0.141 0.000 1.151 106 N CA 0.062 52.985 53.050 -0.211 0.000 0.878 106 N CB 0.719 38.958 38.487 -0.413 0.000 1.014 106 N HN 0.228 nan 8.380 nan 0.000 0.512 107 L N 1.028 122.198 121.223 -0.088 0.000 3.094 107 L HA 0.447 4.787 4.340 0.000 0.000 0.254 107 L C 0.158 177.020 176.870 -0.014 0.000 1.298 107 L CA -0.314 54.504 54.840 -0.037 0.000 1.050 107 L CB -0.011 42.053 42.059 0.007 0.000 1.420 107 L HN -0.071 nan 8.230 nan 0.000 0.548 108 A N 0.000 122.804 122.820 -0.026 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 108 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486