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 3f0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.221 0.000 1.302 2 D N 1.522 121.770 120.400 -0.254 0.000 2.713 2 D HA 0.488 5.128 4.640 0.000 0.000 0.229 2 D C -1.118 175.120 176.300 -0.104 0.000 1.136 2 D CA 0.128 54.066 54.000 -0.103 0.000 1.010 2 D CB -0.812 39.949 40.800 -0.066 0.000 1.084 2 D HN 0.329 nan 8.370 nan 0.000 0.495 3 F N 1.769 121.766 119.950 0.077 0.000 2.450 3 F HA 0.382 4.909 4.527 0.000 0.000 0.339 3 F C 1.335 177.184 175.800 0.081 0.000 1.146 3 F CA -0.006 58.042 58.000 0.080 0.000 1.267 3 F CB 0.670 39.699 39.000 0.048 0.000 1.178 3 F HN -0.079 nan 8.300 nan 0.000 0.585 4 R N 2.766 123.418 120.500 0.254 0.000 2.698 4 R HA 0.571 4.911 4.340 0.000 0.000 0.275 4 R C -0.987 175.358 176.300 0.075 0.000 1.001 4 R CA -0.853 55.320 56.100 0.122 0.000 0.896 4 R CB 2.015 32.333 30.300 0.030 0.000 1.218 4 R HN 0.784 nan 8.270 nan 0.000 0.462 5 I N -2.044 118.549 120.570 0.038 0.000 2.648 5 I HA 0.917 5.087 4.170 0.000 0.000 0.304 5 I C -0.064 176.049 176.117 -0.007 0.000 1.009 5 I CA -0.819 60.490 61.300 0.015 0.000 1.114 5 I CB 2.517 40.527 38.000 0.016 0.000 1.293 5 I HN 0.542 nan 8.210 nan 0.000 0.449 6 G N 3.623 112.417 108.800 -0.010 0.000 2.619 6 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 6 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 6 G C -1.738 173.167 174.900 0.009 0.000 1.334 6 G CA -0.666 44.430 45.100 -0.007 0.000 0.934 6 G HN 0.856 nan 8.290 nan 0.000 0.476 7 Q N -0.749 119.065 119.800 0.024 0.000 2.421 7 Q HA 0.795 5.135 4.340 0.000 0.000 0.280 7 Q C -0.420 175.619 176.000 0.064 0.000 1.085 7 Q CA -0.932 54.894 55.803 0.039 0.000 0.807 7 Q CB 2.166 30.927 28.738 0.038 0.000 1.405 7 Q HN 1.031 nan 8.270 nan 0.000 0.419 8 G N 0.342 109.192 108.800 0.084 0.000 2.659 8 G HA2 0.589 4.549 3.960 0.000 0.000 0.296 8 G HA3 0.589 4.549 3.960 0.000 0.000 0.296 8 G C -2.343 172.664 174.900 0.177 0.000 1.369 8 G CA -0.818 44.353 45.100 0.118 0.000 0.937 8 G HN 0.595 nan 8.290 nan 0.000 0.485 9 Y N 0.707 121.037 120.300 0.051 0.000 2.504 9 Y HA 0.658 5.208 4.550 0.000 0.000 0.344 9 Y C -1.749 174.190 175.900 0.065 0.000 1.023 9 Y CA -0.955 57.175 58.100 0.050 0.000 1.020 9 Y CB 2.792 41.276 38.460 0.039 0.000 1.282 9 Y HN 0.652 nan 8.280 nan 0.000 0.454 10 D N 2.951 122.951 120.400 -0.666 0.000 2.609 10 D HA 0.611 5.251 4.640 0.000 0.000 0.239 10 D C -2.035 173.856 176.300 -0.681 0.000 1.229 10 D CA -0.247 53.434 54.000 -0.531 0.000 0.808 10 D CB 2.663 43.418 40.800 -0.076 0.000 1.448 10 D HN 0.545 nan 8.370 nan 0.000 0.433 11 V N 2.763 122.401 119.914 -0.460 0.000 3.012 11 V HA 0.568 4.688 4.120 0.000 0.000 0.307 11 V C -1.747 174.165 176.094 -0.302 0.000 1.166 11 V CA -0.308 61.841 62.300 -0.250 0.000 0.974 11 V CB 2.130 33.872 31.823 -0.135 0.000 1.040 11 V HN 0.718 nan 8.190 nan 0.000 0.428 12 H N 3.345 122.398 119.070 -0.028 0.000 2.895 12 H HA 0.439 4.995 4.556 0.000 0.000 0.373 12 H C -0.989 174.342 175.328 0.006 0.000 1.174 12 H CA -0.642 55.403 56.048 -0.004 0.000 1.144 12 H CB 2.329 32.089 29.762 -0.004 0.000 1.793 12 H HN 0.674 nan 8.280 nan 0.000 0.551 13 Q N 1.418 121.292 119.800 0.123 0.000 2.373 13 Q HA 0.251 4.591 4.340 0.000 0.000 0.255 13 Q C -0.189 175.869 176.000 0.097 0.000 0.980 13 Q CA -0.209 55.643 55.803 0.082 0.000 0.882 13 Q CB 1.192 29.961 28.738 0.052 0.000 1.249 13 Q HN 0.264 nan 8.270 nan 0.000 0.438 14 L N 2.824 124.101 121.223 0.089 0.000 2.292 14 L HA 0.491 4.831 4.340 0.000 0.000 0.284 14 L C -0.352 176.562 176.870 0.073 0.000 1.065 14 L CA -0.629 54.267 54.840 0.093 0.000 0.806 14 L CB 1.068 43.201 42.059 0.123 0.000 1.175 14 L HN 0.435 nan 8.230 nan 0.000 0.431 15 V N 1.602 121.551 119.914 0.059 0.000 3.087 15 V HA 0.661 4.781 4.120 0.000 0.000 0.306 15 V C -2.776 173.328 176.094 0.017 0.000 1.187 15 V CA -2.427 59.894 62.300 0.036 0.000 0.999 15 V CB 1.853 33.696 31.823 0.033 0.000 1.049 15 V HN 0.431 nan 8.190 nan 0.000 0.431 16 P HA 0.396 nan 4.420 nan 0.000 0.269 16 P C 0.920 178.212 177.300 -0.013 0.000 1.215 16 P CA 1.755 64.842 63.100 -0.022 0.000 0.780 16 P CB 0.895 32.580 31.700 -0.026 0.000 0.898 17 G N 0.274 109.062 108.800 -0.021 0.000 2.143 17 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 17 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 17 G C 0.069 174.963 174.900 -0.009 0.000 0.981 17 G CA -0.325 44.767 45.100 -0.015 0.000 0.665 17 G HN 0.556 nan 8.290 nan 0.000 0.528 18 R N -0.067 120.429 120.500 -0.006 0.000 2.740 18 R HA 0.512 4.852 4.340 0.000 0.000 0.282 18 R C -2.757 173.541 176.300 -0.004 0.000 0.969 18 R CA -2.005 54.092 56.100 -0.005 0.000 0.918 18 R CB 1.413 31.713 30.300 0.000 0.000 1.175 18 R HN 0.034 nan 8.270 nan 0.000 0.464 19 P HA 0.047 nan 4.420 nan 0.000 0.268 19 P C -0.519 176.771 177.300 -0.016 0.000 1.205 19 P CA -0.472 62.619 63.100 -0.015 0.000 0.771 19 P CB 0.467 32.149 31.700 -0.030 0.000 0.858 20 L N 5.193 126.414 121.223 -0.003 0.000 2.282 20 L HA 0.373 4.713 4.340 0.000 0.000 0.287 20 L C -0.811 176.014 176.870 -0.076 0.000 1.075 20 L CA 0.121 54.948 54.840 -0.020 0.000 0.839 20 L CB -0.695 41.378 42.059 0.024 0.000 1.219 20 L HN 0.241 nan 8.230 nan 0.000 0.434 21 I N 6.599 127.110 120.570 -0.098 0.000 2.382 21 I HA 0.428 4.598 4.170 0.000 0.000 0.286 21 I C -0.624 175.409 176.117 -0.139 0.000 1.002 21 I CA -0.297 60.933 61.300 -0.116 0.000 1.135 21 I CB 1.259 39.196 38.000 -0.106 0.000 1.288 21 I HN 0.428 nan 8.210 nan 0.000 0.448 22 I N 4.906 125.396 120.570 -0.134 0.000 2.499 22 I HA 0.398 4.568 4.170 0.000 0.000 0.288 22 I C 0.859 176.916 176.117 -0.100 0.000 1.048 22 I CA -0.630 60.595 61.300 -0.126 0.000 1.062 22 I CB 2.016 39.947 38.000 -0.116 0.000 1.238 22 I HN 0.821 nan 8.210 nan 0.000 0.426 23 G N 4.035 112.779 108.800 -0.093 0.000 2.283 23 G HA2 -0.142 3.818 3.960 0.000 0.000 0.280 23 G HA3 -0.142 3.818 3.960 0.000 0.000 0.280 23 G C 1.029 175.894 174.900 -0.059 0.000 1.029 23 G CA 0.686 45.747 45.100 -0.065 0.000 0.840 23 G HN 1.629 nan 8.290 nan 0.000 0.505 24 G N -3.140 105.616 108.800 -0.073 0.000 2.212 24 G HA2 -0.089 3.871 3.960 0.000 0.000 0.266 24 G HA3 -0.089 3.871 3.960 0.000 0.000 0.266 24 G C 0.481 175.345 174.900 -0.060 0.000 0.978 24 G CA 0.658 45.721 45.100 -0.062 0.000 0.632 24 G HN 1.686 nan 8.290 nan 0.000 0.537 25 V N 1.860 121.731 119.914 -0.072 0.000 2.432 25 V HA 0.496 4.616 4.120 0.000 0.000 0.275 25 V C 0.782 176.804 176.094 -0.120 0.000 1.043 25 V CA 0.124 62.375 62.300 -0.082 0.000 0.925 25 V CB 1.534 33.309 31.823 -0.080 0.000 0.985 25 V HN 0.253 nan 8.190 nan 0.000 0.466 26 T N 7.175 121.671 114.554 -0.097 0.000 2.738 26 T HA 0.456 4.806 4.350 0.000 0.000 0.294 26 T C 0.007 174.624 174.700 -0.138 0.000 0.914 26 T CA 0.209 62.251 62.100 -0.096 0.000 1.052 26 T CB -0.284 68.550 68.868 -0.056 0.000 0.897 26 T HN 0.369 nan 8.240 nan 0.000 0.522 27 I N 6.695 127.154 120.570 -0.184 0.000 2.336 27 I HA 0.292 4.462 4.170 0.000 0.000 0.292 27 I C -1.884 174.189 176.117 -0.074 0.000 0.991 27 I CA -2.766 58.373 61.300 -0.268 0.000 1.227 27 I CB 1.527 39.286 38.000 -0.400 0.000 1.366 27 I HN 0.314 nan 8.210 nan 0.000 0.466 28 P HA 0.110 nan 4.420 nan 0.000 0.267 28 P C -1.305 176.103 177.300 0.180 0.000 1.209 28 P CA 0.338 63.477 63.100 0.065 0.000 0.763 28 P CB 0.378 32.117 31.700 0.066 0.000 0.816 29 Y N 1.211 121.496 120.300 -0.025 0.000 2.573 29 Y HA 0.043 4.593 4.550 -0.000 0.000 0.328 29 Y C 0.967 176.858 175.900 -0.015 0.000 1.170 29 Y CA -0.956 57.134 58.100 -0.018 0.000 1.078 29 Y CB 1.475 39.920 38.460 -0.026 0.000 1.341 29 Y HN 0.391 nan 8.280 nan 0.000 0.459 30 E N 2.451 122.295 120.200 -0.593 0.000 2.482 30 E HA 0.084 4.434 4.350 0.000 0.000 0.196 30 E C -0.285 176.134 176.600 -0.301 0.000 1.047 30 E CA 0.646 56.819 56.400 -0.379 0.000 0.869 30 E CB 0.684 30.172 29.700 -0.355 0.000 0.836 30 E HN 0.543 nan 8.360 nan 0.000 0.520 31 R N -0.459 119.845 120.500 -0.327 0.000 2.912 31 R HA 0.697 5.037 4.340 0.000 0.000 0.262 31 R C -0.161 176.218 176.300 0.132 0.000 1.057 31 R CA -0.421 55.655 56.100 -0.039 0.000 0.981 31 R CB 2.163 32.478 30.300 0.024 0.000 1.201 31 R HN 0.094 nan 8.270 nan 0.000 0.484 32 G N 0.365 109.217 108.800 0.087 0.000 2.766 32 G HA2 0.524 4.484 3.960 0.000 0.000 0.288 32 G HA3 0.524 4.484 3.960 0.000 0.000 0.288 32 G C -1.389 173.535 174.900 0.040 0.000 1.408 32 G CA -0.873 44.267 45.100 0.067 0.000 0.852 32 G HN 0.256 nan 8.290 nan 0.000 0.487 33 L N 0.325 121.545 121.223 -0.005 0.000 2.326 33 L HA 0.446 4.786 4.340 0.000 0.000 0.278 33 L C -0.327 176.527 176.870 -0.027 0.000 1.092 33 L CA -0.762 54.068 54.840 -0.017 0.000 0.810 33 L CB 1.498 43.501 42.059 -0.095 0.000 1.153 33 L HN 0.324 nan 8.230 nan 0.000 0.439 34 L N 2.768 124.018 121.223 0.044 0.000 2.276 34 L HA 0.833 5.173 4.340 0.000 0.000 0.286 34 L C 0.125 177.083 176.870 0.146 0.000 1.061 34 L CA 0.496 55.380 54.840 0.073 0.000 0.807 34 L CB 0.928 43.041 42.059 0.091 0.000 1.177 34 L HN 0.646 nan 8.230 nan 0.000 0.429 35 G N 2.375 111.239 108.800 0.106 0.000 2.488 35 G HA2 0.159 4.119 3.960 0.000 0.000 0.301 35 G HA3 0.159 4.119 3.960 0.000 0.000 0.301 35 G C -0.457 174.550 174.900 0.178 0.000 1.339 35 G CA -0.062 45.158 45.100 0.200 0.000 0.803 35 G HN 0.679 nan 8.290 nan 0.000 0.482 36 H N 0.114 119.258 119.070 0.123 0.000 2.326 36 H HA 0.097 4.653 4.556 0.000 0.000 0.301 36 H C 2.229 177.618 175.328 0.101 0.000 1.081 36 H CA 2.513 58.625 56.048 0.107 0.000 1.334 36 H CB -0.073 29.762 29.762 0.123 0.000 1.385 36 H HN 0.586 nan 8.280 nan 0.000 0.504 37 S N -0.037 115.724 115.700 0.101 0.000 2.546 37 S HA -0.035 4.435 4.470 0.000 0.000 0.265 37 S C 1.306 175.903 174.600 -0.005 0.000 1.190 37 S CA -0.083 58.135 58.200 0.030 0.000 1.014 37 S CB 0.250 63.519 63.200 0.115 0.000 1.087 37 S HN 0.543 nan 8.310 nan 0.000 0.525 38 D N -0.441 119.947 120.400 -0.019 0.000 2.392 38 D HA 0.127 4.767 4.640 0.000 0.000 0.228 38 D C 1.059 177.267 176.300 -0.154 0.000 1.003 38 D CA 0.864 54.821 54.000 -0.071 0.000 0.917 38 D CB -0.896 39.862 40.800 -0.070 0.000 0.890 38 D HN 1.310 nan 8.370 nan 0.000 0.532 39 A N 0.038 122.742 122.820 -0.193 0.000 2.925 39 A HA -0.223 4.097 4.320 0.000 0.000 0.265 39 A C 0.369 177.542 177.584 -0.685 0.000 1.419 39 A CA 0.644 52.347 52.037 -0.557 0.000 0.807 39 A CB -2.506 16.142 19.000 -0.585 0.000 1.043 39 A HN 0.413 nan 8.150 nan 0.000 0.600 40 D N 0.485 120.500 120.400 -0.641 0.000 2.398 40 D HA 0.334 4.974 4.640 0.000 0.000 0.250 40 D C 1.395 177.283 176.300 -0.686 0.000 1.287 40 D CA 0.726 54.407 54.000 -0.532 0.000 0.992 40 D CB 0.445 41.036 40.800 -0.348 0.000 1.071 40 D HN 0.324 nan 8.370 nan 0.000 0.514 41 V N 4.484 124.168 119.914 -0.383 0.000 2.407 41 V HA -0.244 3.876 4.120 0.000 0.000 0.248 41 V C 2.348 178.372 176.094 -0.116 0.000 1.055 41 V CA 0.961 63.172 62.300 -0.149 0.000 1.049 41 V CB -0.579 31.245 31.823 0.003 0.000 0.662 41 V HN 0.465 nan 8.190 nan 0.000 0.455 42 L N -0.101 121.048 121.223 -0.125 0.000 2.027 42 L HA -0.067 4.273 4.340 0.000 0.000 0.206 42 L C 2.223 179.064 176.870 -0.049 0.000 1.074 42 L CA 1.798 56.595 54.840 -0.072 0.000 0.745 42 L CB -0.593 41.426 42.059 -0.067 0.000 0.898 42 L HN 0.194 nan 8.230 nan 0.000 0.433 43 L N -1.188 119.986 121.223 -0.082 0.000 2.083 43 L HA -0.248 4.092 4.340 0.000 0.000 0.209 43 L C 2.536 179.465 176.870 0.098 0.000 1.083 43 L CA 1.542 56.370 54.840 -0.019 0.000 0.752 43 L CB -0.982 41.056 42.059 -0.035 0.000 0.899 43 L HN 0.459 nan 8.230 nan 0.000 0.433 44 H N -0.410 118.658 119.070 -0.003 0.000 2.353 44 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 44 H C 2.385 177.734 175.328 0.034 0.000 1.090 44 H CA 0.694 56.764 56.048 0.036 0.000 1.327 44 H CB 0.116 29.930 29.762 0.087 0.000 1.383 44 H HN 0.397 nan 8.280 nan 0.000 0.508 45 A N 1.185 124.085 122.820 0.133 0.000 1.902 45 A HA -0.139 4.181 4.320 0.000 0.000 0.217 45 A C 2.382 179.999 177.584 0.056 0.000 1.181 45 A CA 1.260 53.342 52.037 0.075 0.000 0.623 45 A CB -0.636 18.379 19.000 0.026 0.000 0.818 45 A HN 0.297 nan 8.150 nan 0.000 0.443 46 I N -0.587 120.002 120.570 0.031 0.000 2.252 46 I HA -0.210 3.960 4.170 0.000 0.000 0.245 46 I C 2.567 178.662 176.117 -0.035 0.000 1.102 46 I CA 1.665 62.963 61.300 -0.003 0.000 1.385 46 I CB -0.630 37.360 38.000 -0.017 0.000 1.064 46 I HN 0.246 nan 8.210 nan 0.000 0.414 47 T N -0.054 114.484 114.554 -0.026 0.000 2.720 47 T HA -0.216 4.134 4.350 0.000 0.000 0.268 47 T C 1.579 176.229 174.700 -0.083 0.000 1.037 47 T CA 1.696 63.727 62.100 -0.116 0.000 1.144 47 T CB -0.303 68.567 68.868 0.003 0.000 0.864 47 T HN 0.278 nan 8.240 nan 0.000 0.444 48 D N 0.849 121.295 120.400 0.077 0.000 2.117 48 D HA 0.016 4.656 4.640 0.000 0.000 0.197 48 D C 2.289 178.642 176.300 0.088 0.000 0.987 48 D CA 1.114 55.201 54.000 0.144 0.000 0.829 48 D CB -0.404 40.485 40.800 0.147 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.460 49 A N 0.186 123.028 122.820 0.036 0.000 1.902 49 A HA -0.128 4.192 4.320 0.000 0.000 0.217 49 A C 2.391 179.957 177.584 -0.030 0.000 1.181 49 A CA 0.959 53.003 52.037 0.012 0.000 0.623 49 A CB -0.691 18.312 19.000 0.005 0.000 0.818 49 A HN 0.258 nan 8.150 nan 0.000 0.443 50 L N -2.153 119.016 121.223 -0.091 0.000 2.044 50 L HA -0.113 4.227 4.340 0.000 0.000 0.205 50 L C 2.436 179.227 176.870 -0.131 0.000 1.075 50 L CA 1.056 55.801 54.840 -0.159 0.000 0.747 50 L CB -0.532 41.372 42.059 -0.258 0.000 0.903 50 L HN 0.334 nan 8.230 nan 0.000 0.435 51 F N 0.374 120.265 119.950 -0.097 0.000 2.171 51 F HA -0.102 4.424 4.527 -0.000 0.000 0.300 51 F C 2.454 178.194 175.800 -0.100 0.000 1.090 51 F CA 1.147 59.073 58.000 -0.123 0.000 1.293 51 F CB -1.403 37.525 39.000 -0.120 0.000 1.013 51 F HN 0.009 nan 8.300 nan 0.000 0.486 52 G N -0.582 108.285 108.800 0.112 0.000 2.418 52 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 52 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 52 G C 1.927 176.806 174.900 -0.035 0.000 1.158 52 G CA 0.834 45.958 45.100 0.040 0.000 0.771 52 G HN 0.444 nan 8.290 nan 0.000 0.545 53 A N 0.951 123.720 122.820 -0.085 0.000 1.933 53 A HA 0.328 4.648 4.320 0.000 0.000 0.218 53 A C 2.605 179.968 177.584 -0.367 0.000 1.175 53 A CA 2.081 54.019 52.037 -0.166 0.000 0.628 53 A CB -0.496 18.412 19.000 -0.153 0.000 0.814 53 A HN 0.807 nan 8.150 nan 0.000 0.444 54 A N -1.752 120.803 122.820 -0.441 0.000 2.251 54 A HA 0.498 4.818 4.320 0.000 0.000 0.209 54 A C 1.390 178.839 177.584 -0.226 0.000 1.187 54 A CA 1.089 52.681 52.037 -0.742 0.000 0.823 54 A CB -0.881 17.835 19.000 -0.474 0.000 0.846 54 A HN 2.026 nan 8.150 nan 0.000 0.486 55 A N -1.230 121.535 122.820 -0.091 0.000 2.791 55 A HA -0.147 4.173 4.320 0.000 0.000 0.292 55 A C 0.630 178.239 177.584 0.042 0.000 1.487 55 A CA 1.133 53.172 52.037 0.002 0.000 0.760 55 A CB -2.296 16.721 19.000 0.029 0.000 1.031 55 A HN 0.645 nan 8.150 nan 0.000 0.503 56 L N -1.292 119.966 121.223 0.059 0.000 2.769 56 L HA 0.473 4.813 4.340 0.000 0.000 0.240 56 L C 1.627 178.510 176.870 0.022 0.000 1.163 56 L CA 0.499 55.388 54.840 0.081 0.000 0.962 56 L CB -0.252 41.894 42.059 0.145 0.000 1.258 56 L HN 1.488 nan 8.230 nan 0.000 0.513 57 G N 1.607 110.405 108.800 -0.004 0.000 2.662 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 57 G C -0.980 173.905 174.900 -0.025 0.000 1.212 57 G CA 0.052 45.123 45.100 -0.048 0.000 0.968 57 G HN 0.435 nan 8.290 nan 0.000 0.576 58 D N -1.600 118.753 120.400 -0.079 0.000 2.626 58 D HA 0.589 5.229 4.640 0.000 0.000 0.278 58 D C 1.105 177.397 176.300 -0.014 0.000 1.211 58 D CA -0.147 53.866 54.000 0.020 0.000 0.903 58 D CB 0.653 41.474 40.800 0.035 0.000 1.408 58 D HN 0.891 nan 8.370 nan 0.000 0.454 59 I N 0.112 120.774 120.570 0.153 0.000 2.361 59 I HA -0.050 4.120 4.170 0.000 0.000 0.251 59 I C 1.887 178.027 176.117 0.039 0.000 1.133 59 I CA 1.828 63.251 61.300 0.205 0.000 1.413 59 I CB -0.224 37.909 38.000 0.222 0.000 1.073 59 I HN 0.620 nan 8.210 nan 0.000 0.424 60 G N 0.444 109.239 108.800 -0.007 0.000 2.422 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 60 G C 1.758 176.594 174.900 -0.107 0.000 1.140 60 G CA 0.628 45.703 45.100 -0.041 0.000 0.775 60 G HN 0.388 nan 8.290 nan 0.000 0.545 61 R N -0.514 119.878 120.500 -0.180 0.000 2.075 61 R HA -0.064 4.276 4.340 0.000 0.000 0.232 61 R C 2.188 178.216 176.300 -0.454 0.000 1.126 61 R CA 1.308 57.225 56.100 -0.305 0.000 0.963 61 R CB -0.441 29.636 30.300 -0.372 0.000 0.858 61 R HN 0.421 nan 8.270 nan 0.000 0.435 62 H N -1.376 117.375 119.070 -0.533 0.000 2.448 62 H HA 0.008 4.564 4.556 0.000 0.000 0.292 62 H C -0.080 174.770 175.328 -0.797 0.000 1.035 62 H CA 0.905 56.470 56.048 -0.805 0.000 1.349 62 H CB 0.385 29.357 29.762 -1.316 0.000 1.425 62 H HN 0.117 nan 8.280 nan 0.000 0.539 63 F N 1.395 121.280 119.950 -0.109 0.000 2.660 63 F HA 0.165 4.692 4.527 -0.000 0.000 0.352 63 F C 0.248 175.887 175.800 -0.268 0.000 1.257 63 F CA -1.130 56.594 58.000 -0.460 0.000 1.200 63 F CB 0.473 39.027 39.000 -0.744 0.000 1.473 63 F HN -0.147 nan 8.300 nan 0.000 0.561 64 S N -0.095 115.674 115.700 0.116 0.000 2.546 64 S HA 0.106 4.577 4.470 0.000 0.000 0.290 64 S C 0.144 174.829 174.600 0.141 0.000 1.290 64 S CA -0.565 57.701 58.200 0.110 0.000 1.069 64 S CB 0.811 64.083 63.200 0.120 0.000 0.846 64 S HN 0.374 nan 8.310 nan 0.000 0.495 71 K N 1.551 121.769 120.400 -0.303 0.000 2.436 71 K HA 0.358 4.678 4.320 0.000 0.000 0.282 71 K C 1.308 177.787 176.600 -0.202 0.000 1.044 71 K CA 1.226 57.223 56.287 -0.483 0.000 1.028 71 K CB 0.182 32.529 32.500 -0.256 0.000 0.919 71 K HN 0.483 nan 8.250 nan 0.000 0.474 72 G N 2.565 111.261 108.800 -0.173 0.000 2.187 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 72 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 72 G C 0.243 175.121 174.900 -0.036 0.000 1.000 72 G CA 0.396 45.449 45.100 -0.079 0.000 0.718 72 G HN 0.900 nan 8.290 nan 0.000 0.519 73 A N -0.122 122.698 122.820 -0.000 0.000 2.561 73 A HA 0.397 4.717 4.320 0.000 0.000 0.234 73 A C 0.704 178.294 177.584 0.009 0.000 1.055 73 A CA 0.701 52.768 52.037 0.051 0.000 0.756 73 A CB 0.315 19.415 19.000 0.167 0.000 0.986 73 A HN 0.536 nan 8.150 nan 0.000 0.505 74 D N 2.080 122.478 120.400 -0.003 0.000 2.346 74 D HA 0.158 4.798 4.640 0.000 0.000 0.260 74 D C 0.918 177.194 176.300 -0.041 0.000 1.252 74 D CA 0.366 54.352 54.000 -0.024 0.000 0.895 74 D CB 0.618 41.404 40.800 -0.022 0.000 1.097 74 D HN 0.323 nan 8.370 nan 0.000 0.489 75 S N 3.637 119.318 115.700 -0.033 0.000 2.507 75 S HA -0.064 4.406 4.470 0.000 0.000 0.235 75 S C 1.787 176.355 174.600 -0.053 0.000 0.988 75 S CA 0.381 58.567 58.200 -0.023 0.000 0.944 75 S CB 0.159 63.383 63.200 0.040 0.000 0.762 75 S HN 0.523 nan 8.310 nan 0.000 0.526 76 R N 1.270 121.738 120.500 -0.053 0.000 2.092 76 R HA 0.046 4.387 4.340 0.000 0.000 0.231 76 R C 2.558 178.824 176.300 -0.055 0.000 1.119 76 R CA 1.188 57.259 56.100 -0.049 0.000 0.970 76 R CB -0.416 29.861 30.300 -0.038 0.000 0.864 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 1.344 124.128 122.820 -0.059 0.000 1.930 77 A HA -0.100 4.220 4.320 0.000 0.000 0.217 77 A C 2.161 179.675 177.584 -0.117 0.000 1.175 77 A CA 1.047 53.050 52.037 -0.056 0.000 0.627 77 A CB -0.445 18.538 19.000 -0.029 0.000 0.815 77 A HN 0.152 nan 8.150 nan 0.000 0.443 78 L N -1.143 119.936 121.223 -0.240 0.000 2.056 78 L HA -0.153 4.187 4.340 0.000 0.000 0.207 78 L C 2.553 179.276 176.870 -0.245 0.000 1.078 78 L CA 1.113 55.628 54.840 -0.541 0.000 0.749 78 L CB -0.603 40.998 42.059 -0.763 0.000 0.901 78 L HN 0.447 nan 8.230 nan 0.000 0.433 79 L N 0.111 121.257 121.223 -0.128 0.000 2.046 79 L HA -0.175 4.165 4.340 0.000 0.000 0.208 79 L C 2.746 179.583 176.870 -0.055 0.000 1.077 79 L CA 1.675 56.468 54.840 -0.077 0.000 0.747 79 L CB -0.512 41.512 42.059 -0.058 0.000 0.896 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 R N -0.667 119.812 120.500 -0.036 0.000 2.096 80 R HA -0.199 4.141 4.340 0.000 0.000 0.235 80 R C 2.189 178.508 176.300 0.031 0.000 1.127 80 R CA 1.425 57.520 56.100 -0.007 0.000 0.968 80 R CB -0.332 29.968 30.300 -0.000 0.000 0.861 80 R HN 0.383 nan 8.270 nan 0.000 0.440 81 E N 0.725 120.968 120.200 0.071 0.000 2.072 81 E HA -0.162 4.188 4.350 0.000 0.000 0.190 81 E C 1.952 178.683 176.600 0.217 0.000 0.982 81 E CA 1.170 57.681 56.400 0.184 0.000 0.803 81 E CB -0.454 29.432 29.700 0.309 0.000 0.755 81 E HN 0.315 nan 8.360 nan 0.000 0.453 82 C N 0.392 119.801 119.300 0.183 0.000 2.413 82 C HA -0.075 4.385 4.460 0.000 0.000 0.276 82 C C 2.780 177.671 174.990 -0.165 0.000 1.236 82 C CA 1.824 60.759 59.018 -0.137 0.000 1.735 82 C CB -1.407 26.013 27.740 -0.534 0.000 2.031 82 C HN 0.536 nan 8.230 nan 0.000 0.474 83 A N -0.411 122.347 122.820 -0.103 0.000 1.933 83 A HA -0.131 4.189 4.320 0.000 0.000 0.218 83 A C 2.478 180.067 177.584 0.007 0.000 1.175 83 A CA 2.315 54.316 52.037 -0.060 0.000 0.628 83 A CB -1.264 17.713 19.000 -0.038 0.000 0.814 83 A HN 0.735 nan 8.150 nan 0.000 0.444 84 S N -0.646 115.078 115.700 0.040 0.000 2.368 84 S HA -0.165 4.305 4.470 0.000 0.000 0.224 84 S C 2.178 176.832 174.600 0.089 0.000 1.029 84 S CA 1.380 59.620 58.200 0.067 0.000 0.988 84 S CB -0.311 62.937 63.200 0.081 0.000 0.838 84 S HN 0.637 nan 8.310 nan 0.000 0.462 85 R N 0.142 120.711 120.500 0.114 0.000 2.075 85 R HA 0.008 4.348 4.340 0.000 0.000 0.232 85 R C 2.281 178.674 176.300 0.155 0.000 1.126 85 R CA 1.433 57.624 56.100 0.150 0.000 0.963 85 R CB -0.648 29.777 30.300 0.208 0.000 0.858 85 R HN 0.314 nan 8.270 nan 0.000 0.435 86 V N 1.259 121.244 119.914 0.118 0.000 2.332 86 V HA -0.270 3.850 4.120 0.000 0.000 0.248 86 V C 2.458 178.682 176.094 0.215 0.000 1.055 86 V CA 2.060 64.452 62.300 0.153 0.000 1.038 86 V CB -0.708 31.132 31.823 0.027 0.000 0.651 86 V HN 0.416 nan 8.190 nan 0.000 0.450 87 A N -0.735 122.162 122.820 0.128 0.000 1.930 87 A HA -0.270 4.050 4.320 0.000 0.000 0.217 87 A C 2.156 179.789 177.584 0.081 0.000 1.175 87 A CA 1.969 54.066 52.037 0.100 0.000 0.627 87 A CB -0.504 18.534 19.000 0.063 0.000 0.815 87 A HN 0.519 nan 8.150 nan 0.000 0.443 88 Q N -0.317 119.537 119.800 0.090 0.000 2.224 88 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 88 Q C 1.847 177.889 176.000 0.069 0.000 0.970 88 Q CA 1.500 57.345 55.803 0.070 0.000 0.865 88 Q CB -0.509 28.276 28.738 0.079 0.000 0.922 88 Q HN 0.581 nan 8.270 nan 0.000 0.445 89 A N -1.133 121.763 122.820 0.128 0.000 2.168 89 A HA 0.321 4.641 4.320 0.000 0.000 0.215 89 A C 1.463 179.018 177.584 -0.047 0.000 1.152 89 A CA 0.981 53.102 52.037 0.141 0.000 0.716 89 A CB -0.412 18.795 19.000 0.346 0.000 0.794 89 A HN 0.596 nan 8.150 nan 0.000 0.465 90 G N -2.687 106.056 108.800 -0.096 0.000 2.143 90 G HA2 -0.144 3.816 3.960 0.000 0.000 0.175 90 G HA3 -0.144 3.816 3.960 0.000 0.000 0.175 90 G C -0.184 174.467 174.900 -0.414 0.000 1.004 90 G CA -0.148 44.780 45.100 -0.286 0.000 0.671 90 G HN 0.289 nan 8.290 nan 0.000 0.512 91 F N 0.910 120.859 119.950 -0.001 0.000 2.492 91 F HA 0.800 5.327 4.527 0.000 0.000 0.327 91 F C 0.544 176.339 175.800 -0.009 0.000 1.079 91 F CA -0.397 57.598 58.000 -0.008 0.000 0.967 91 F CB 2.178 41.181 39.000 0.004 0.000 1.169 91 F HN 0.298 nan 8.300 nan 0.000 0.472 92 A N 3.286 126.209 122.820 0.172 0.000 2.330 92 A HA 0.751 5.071 4.320 0.000 0.000 0.327 92 A C -0.631 177.018 177.584 0.108 0.000 1.155 92 A CA -0.670 51.427 52.037 0.100 0.000 0.803 92 A CB 0.440 19.470 19.000 0.050 0.000 1.208 92 A HN 0.728 nan 8.150 nan 0.000 0.477 93 I N 2.890 123.505 120.570 0.075 0.000 2.416 93 I HA 0.198 4.368 4.170 0.000 0.000 0.288 93 I C 1.132 177.289 176.117 0.067 0.000 1.051 93 I CA -0.495 60.841 61.300 0.059 0.000 1.375 93 I CB 0.904 38.919 38.000 0.026 0.000 1.407 93 I HN 0.735 nan 8.210 nan 0.000 0.516 94 R N 4.194 124.746 120.500 0.086 0.000 2.123 94 R HA 0.205 4.545 4.340 0.000 0.000 0.209 94 R C 0.133 176.467 176.300 0.055 0.000 1.078 94 R CA 0.536 56.691 56.100 0.092 0.000 1.028 94 R CB -0.235 30.161 30.300 0.160 0.000 0.939 94 R HN 0.854 nan 8.270 nan 0.000 0.463 95 N N -0.647 118.077 118.700 0.040 0.000 2.859 95 N HA 0.135 4.875 4.740 0.000 0.000 0.250 95 N C -1.138 174.377 175.510 0.009 0.000 1.341 95 N CA -0.529 52.532 53.050 0.020 0.000 0.881 95 N CB 2.106 40.600 38.487 0.012 0.000 1.516 95 N HN -0.164 nan 8.380 nan 0.000 0.503 96 V N -1.869 118.046 119.914 0.002 0.000 2.841 96 V HA 0.742 4.862 4.120 0.000 0.000 0.310 96 V C -1.306 174.787 176.094 -0.003 0.000 1.090 96 V CA -0.616 61.681 62.300 -0.003 0.000 0.930 96 V CB 1.591 33.408 31.823 -0.010 0.000 1.014 96 V HN 0.880 nan 8.190 nan 0.000 0.425 97 D N 2.241 122.639 120.400 -0.002 0.000 2.527 97 D HA 0.869 5.510 4.640 0.000 0.000 0.233 97 D C -0.529 175.772 176.300 0.002 0.000 1.063 97 D CA 0.390 54.389 54.000 -0.001 0.000 0.880 97 D CB 2.620 43.419 40.800 -0.001 0.000 1.457 97 D HN 1.274 nan 8.370 nan 0.000 0.475 98 S N 0.288 115.989 115.700 0.002 0.000 2.588 98 S HA 0.791 5.261 4.470 0.000 0.000 0.269 98 S C -1.280 173.322 174.600 0.003 0.000 1.157 98 S CA -0.799 57.403 58.200 0.004 0.000 0.824 98 S CB 1.713 64.912 63.200 -0.001 0.000 1.126 98 S HN 0.322 nan 8.310 nan 0.000 0.464 99 T N 1.316 115.873 114.554 0.006 0.000 2.952 99 T HA 0.653 5.003 4.350 0.000 0.000 0.305 99 T C -1.404 173.295 174.700 -0.001 0.000 1.064 99 T CA -0.366 61.736 62.100 0.004 0.000 1.008 99 T CB 1.398 70.273 68.868 0.012 0.000 1.078 99 T HN 0.778 nan 8.240 nan 0.000 0.459 100 I N 3.002 123.568 120.570 -0.008 0.000 2.433 100 I HA 0.648 4.818 4.170 0.000 0.000 0.292 100 I C -1.493 174.616 176.117 -0.014 0.000 1.001 100 I CA -0.990 60.300 61.300 -0.017 0.000 1.119 100 I CB 0.895 38.879 38.000 -0.027 0.000 1.289 100 I HN 0.627 nan 8.210 nan 0.000 0.438 101 I N 7.795 128.358 120.570 -0.012 0.000 2.410 101 I HA 0.778 4.948 4.170 0.000 0.000 0.286 101 I C -0.542 175.566 176.117 -0.015 0.000 1.009 101 I CA -0.412 60.881 61.300 -0.011 0.000 1.111 101 I CB 1.579 39.577 38.000 -0.003 0.000 1.262 101 I HN 0.696 nan 8.210 nan 0.000 0.443 102 A N 4.899 127.704 122.820 -0.025 0.000 2.517 102 A HA 0.367 4.687 4.320 0.000 0.000 0.297 102 A C 0.208 177.772 177.584 -0.033 0.000 1.050 102 A CA -0.470 51.548 52.037 -0.032 0.000 0.694 102 A CB 2.106 21.069 19.000 -0.062 0.000 1.277 102 A HN 0.644 nan 8.150 nan 0.000 0.400 103 Q N 0.666 120.454 119.800 -0.020 0.000 2.124 103 Q HA 0.126 4.467 4.340 0.000 0.000 0.202 103 Q C 0.510 176.495 176.000 -0.023 0.000 0.977 103 Q CA 1.884 57.681 55.803 -0.011 0.000 0.850 103 Q CB 0.135 28.881 28.738 0.014 0.000 0.901 103 Q HN 1.447 nan 8.270 nan 0.000 0.429 104 A N 0.392 123.174 122.820 -0.062 0.000 2.608 104 A HA 0.588 4.908 4.320 0.000 0.000 0.292 104 A C -2.710 174.639 177.584 -0.392 0.000 1.066 104 A CA -1.101 50.856 52.037 -0.133 0.000 0.676 104 A CB 1.092 20.091 19.000 -0.002 0.000 1.277 104 A HN 0.058 nan 8.150 nan 0.000 0.413 105 P HA 0.228 nan 4.420 nan 0.000 0.286 105 P C -0.934 176.274 177.300 -0.154 0.000 1.293 105 P CA -0.222 62.661 63.100 -0.362 0.000 0.770 105 P CB 0.379 31.825 31.700 -0.423 0.000 1.206 106 K N 0.741 121.107 120.400 -0.056 0.000 2.416 106 K HA 0.131 4.451 4.320 0.000 0.000 0.283 106 K C 0.917 177.535 176.600 0.031 0.000 1.037 106 K CA 0.074 56.352 56.287 -0.016 0.000 0.995 106 K CB 0.305 32.801 32.500 -0.006 0.000 0.938 106 K HN 0.428 nan 8.250 nan 0.000 0.475 107 L N 1.740 122.975 121.223 0.020 0.000 2.575 107 L HA 0.037 4.377 4.340 0.000 0.000 0.228 107 L C 2.164 179.060 176.870 0.044 0.000 1.075 107 L CA 0.259 55.142 54.840 0.072 0.000 0.867 107 L CB -0.092 41.976 42.059 0.014 0.000 1.097 107 L HN 0.738 nan 8.230 nan 0.000 0.485 108 A N 1.508 124.321 122.820 -0.010 0.000 1.948 108 A HA -0.145 4.175 4.320 0.000 0.000 0.220 108 A C -0.287 177.246 177.584 -0.086 0.000 1.177 108 A CA 1.748 53.763 52.037 -0.036 0.000 0.636 108 A CB -1.681 17.297 19.000 -0.037 0.000 0.815 108 A HN 0.270 nan 8.150 nan 0.000 0.449 109 P HA -0.062 nan 4.420 nan 0.000 0.230 109 P C 0.309 177.346 177.300 -0.439 0.000 1.158 109 P CA 1.245 64.148 63.100 -0.327 0.000 0.769 109 P CB -0.123 31.315 31.700 -0.436 0.000 0.807 110 H N -2.489 116.564 119.070 -0.028 0.000 2.740 110 H HA 0.160 4.716 4.556 0.000 0.000 0.265 110 H C 1.636 176.946 175.328 -0.029 0.000 0.978 110 H CA -0.307 55.724 56.048 -0.029 0.000 1.198 110 H CB 0.075 29.815 29.762 -0.037 0.000 1.467 110 H HN -0.059 nan 8.280 nan 0.000 0.511 111 I N 1.209 121.808 120.570 0.049 0.000 2.226 111 I HA -0.228 3.942 4.170 0.000 0.000 0.245 111 I C 1.435 177.560 176.117 0.013 0.000 1.100 111 I CA 1.295 62.610 61.300 0.024 0.000 1.374 111 I CB -0.652 37.350 38.000 0.002 0.000 1.057 111 I HN 0.291 nan 8.210 nan 0.000 0.413 112 D N 1.004 121.406 120.400 0.002 0.000 2.144 112 D HA -0.101 4.539 4.640 0.000 0.000 0.199 112 D C 2.280 178.585 176.300 0.008 0.000 0.984 112 D CA 1.556 55.556 54.000 -0.001 0.000 0.834 112 D CB -0.053 40.740 40.800 -0.011 0.000 0.955 112 D HN 0.318 nan 8.370 nan 0.000 0.465 113 A N 0.414 123.247 122.820 0.022 0.000 1.930 113 A HA -0.126 4.194 4.320 0.000 0.000 0.217 113 A C 2.246 179.839 177.584 0.016 0.000 1.175 113 A CA 1.110 53.163 52.037 0.026 0.000 0.627 113 A CB -0.472 18.560 19.000 0.054 0.000 0.815 113 A HN 0.145 nan 8.150 nan 0.000 0.443 114 M N -1.213 118.399 119.600 0.019 0.000 2.117 114 M HA -0.147 4.333 4.480 0.000 0.000 0.262 114 M C 2.405 178.702 176.300 -0.005 0.000 1.065 114 M CA 1.923 57.224 55.300 0.001 0.000 1.114 114 M CB -0.356 32.243 32.600 -0.001 0.000 1.361 114 M HN 0.493 nan 8.290 nan 0.000 0.408 115 R N 0.748 121.247 120.500 -0.002 0.000 2.081 115 R HA -0.147 4.193 4.340 0.000 0.000 0.235 115 R C 2.153 178.451 176.300 -0.005 0.000 1.131 115 R CA 1.738 57.836 56.100 -0.005 0.000 0.960 115 R CB -0.296 30.002 30.300 -0.003 0.000 0.856 115 R HN 0.361 nan 8.270 nan 0.000 0.436 116 A N 1.250 124.069 122.820 -0.003 0.000 1.933 116 A HA -0.183 4.137 4.320 0.000 0.000 0.218 116 A C 1.768 179.349 177.584 -0.005 0.000 1.175 116 A CA 1.664 53.700 52.037 -0.003 0.000 0.628 116 A CB -0.541 18.459 19.000 -0.000 0.000 0.814 116 A HN 0.421 nan 8.150 nan 0.000 0.444 117 N N 0.110 118.806 118.700 -0.008 0.000 2.106 117 N HA -0.067 4.673 4.740 0.000 0.000 0.188 117 N C 1.631 177.132 175.510 -0.015 0.000 1.029 117 N CA 1.518 54.560 53.050 -0.013 0.000 0.848 117 N CB -0.459 38.017 38.487 -0.017 0.000 1.007 117 N HN 0.561 nan 8.380 nan 0.000 0.423 118 I N 1.108 121.668 120.570 -0.016 0.000 2.179 118 I HA -0.233 3.937 4.170 0.000 0.000 0.242 118 I C 2.311 178.420 176.117 -0.015 0.000 1.088 118 I CA 1.094 62.383 61.300 -0.019 0.000 1.357 118 I CB -0.326 37.663 38.000 -0.019 0.000 1.051 118 I HN 0.054 nan 8.210 nan 0.000 0.409 119 A N 0.737 123.551 122.820 -0.010 0.000 1.908 119 A HA -0.204 4.116 4.320 0.000 0.000 0.218 119 A C 2.537 180.117 177.584 -0.005 0.000 1.181 119 A CA 2.046 54.079 52.037 -0.006 0.000 0.627 119 A CB -0.943 18.055 19.000 -0.003 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 A N -0.152 122.665 122.820 -0.006 0.000 1.902 120 A HA -0.170 4.150 4.320 0.000 0.000 0.217 120 A C 1.764 179.344 177.584 -0.006 0.000 1.181 120 A CA 1.858 53.892 52.037 -0.005 0.000 0.623 120 A CB -0.566 18.431 19.000 -0.005 0.000 0.818 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 D N -0.070 120.323 120.400 -0.011 0.000 2.178 121 D HA -0.064 4.576 4.640 0.000 0.000 0.202 121 D C 1.582 177.873 176.300 -0.014 0.000 0.974 121 D CA 0.940 54.931 54.000 -0.014 0.000 0.841 121 D CB -0.179 40.608 40.800 -0.022 0.000 0.953 121 D HN 0.458 nan 8.370 nan 0.000 0.478 122 L N 0.050 121.265 121.223 -0.014 0.000 2.592 122 L HA 0.058 4.398 4.340 0.000 0.000 0.227 122 L C 0.100 176.969 176.870 -0.003 0.000 1.127 122 L CA -0.131 54.701 54.840 -0.013 0.000 0.884 122 L CB -0.035 42.013 42.059 -0.017 0.000 1.065 122 L HN -0.094 nan 8.230 nan 0.000 0.457 123 D N 1.244 121.644 120.400 -0.000 0.000 2.689 123 D HA -0.207 4.433 4.640 0.000 0.000 0.237 123 D C -0.606 175.698 176.300 0.006 0.000 1.148 123 D CA 0.727 54.730 54.000 0.004 0.000 0.656 123 D CB -0.925 39.879 40.800 0.007 0.000 1.050 123 D HN 0.182 nan 8.370 nan 0.000 0.426 124 L N 0.106 121.332 121.223 0.005 0.000 2.342 124 L HA 0.664 5.004 4.340 0.000 0.000 0.271 124 L C -1.658 175.215 176.870 0.005 0.000 1.008 124 L CA -1.993 52.851 54.840 0.007 0.000 0.818 124 L CB 1.802 43.865 42.059 0.006 0.000 1.296 124 L HN -0.060 nan 8.230 nan 0.000 0.427 125 P HA 0.109 nan 4.420 nan 0.000 0.272 125 P C 0.730 178.032 177.300 0.004 0.000 1.230 125 P CA -0.352 62.752 63.100 0.006 0.000 0.788 125 P CB 1.025 32.730 31.700 0.007 0.000 0.949 126 L N 0.789 122.013 121.223 0.002 0.000 2.127 126 L HA -0.185 4.155 4.340 0.000 0.000 0.211 126 L C 1.821 178.691 176.870 0.001 0.000 1.089 126 L CA 1.920 56.760 54.840 0.000 0.000 0.757 126 L CB -0.940 41.119 42.059 -0.001 0.000 0.899 126 L HN 0.466 nan 8.230 nan 0.000 0.434 127 D N -0.337 120.064 120.400 0.002 0.000 2.378 127 D HA -0.149 4.491 4.640 0.000 0.000 0.227 127 D C 1.628 177.930 176.300 0.003 0.000 1.012 127 D CA 0.581 54.583 54.000 0.002 0.000 0.905 127 D CB -0.110 40.691 40.800 0.002 0.000 0.895 127 D HN 0.255 nan 8.370 nan 0.000 0.532 128 R N -0.395 120.108 120.500 0.005 0.000 2.432 128 R HA 0.305 4.645 4.340 0.000 0.000 0.260 128 R C -0.538 175.764 176.300 0.003 0.000 0.935 128 R CA -0.143 55.961 56.100 0.007 0.000 1.080 128 R CB 1.379 31.687 30.300 0.013 0.000 1.155 128 R HN 0.021 nan 8.270 nan 0.000 0.531 129 V N 0.842 120.757 119.914 0.000 0.000 2.588 129 V HA 0.319 4.439 4.120 0.000 0.000 0.304 129 V C -0.971 175.121 176.094 -0.004 0.000 1.042 129 V CA -1.043 61.255 62.300 -0.003 0.000 0.877 129 V CB 2.027 33.848 31.823 -0.004 0.000 0.996 129 V HN 0.114 nan 8.190 nan 0.000 0.425 130 N N 2.452 121.150 118.700 -0.004 0.000 2.235 130 N HA 0.780 5.520 4.740 0.000 0.000 0.293 130 N C -1.678 173.829 175.510 -0.005 0.000 1.083 130 N CA -0.341 52.706 53.050 -0.005 0.000 0.801 130 N CB 2.326 40.810 38.487 -0.004 0.000 1.559 130 N HN 0.398 nan 8.380 nan 0.000 0.472 131 V N 2.544 122.455 119.914 -0.006 0.000 2.577 131 V HA 0.490 4.610 4.120 0.000 0.000 0.303 131 V C -0.770 175.320 176.094 -0.006 0.000 1.042 131 V CA -0.777 61.519 62.300 -0.006 0.000 0.872 131 V CB 1.762 33.581 31.823 -0.007 0.000 0.998 131 V HN 0.590 nan 8.190 nan 0.000 0.423 132 K N 3.054 123.450 120.400 -0.005 0.000 2.270 132 K HA 0.862 5.183 4.320 0.000 0.000 0.255 132 K C -0.551 176.045 176.600 -0.007 0.000 0.936 132 K CA -0.528 55.755 56.287 -0.006 0.000 0.809 132 K CB 2.678 35.176 32.500 -0.004 0.000 1.131 132 K HN 0.785 nan 8.250 nan 0.000 0.427 133 A N 3.275 126.090 122.820 -0.008 0.000 2.317 133 A HA 0.553 4.873 4.320 0.000 0.000 0.327 133 A C -0.739 176.838 177.584 -0.012 0.000 1.178 133 A CA -0.621 51.410 52.037 -0.011 0.000 0.817 133 A CB 0.715 19.709 19.000 -0.010 0.000 1.189 133 A HN 0.652 nan 8.150 nan 0.000 0.489 134 K N 0.520 120.912 120.400 -0.013 0.000 2.482 134 K HA 0.615 4.935 4.320 0.000 0.000 0.257 134 K C -0.327 176.263 176.600 -0.018 0.000 0.969 134 K CA -0.556 55.723 56.287 -0.013 0.000 0.842 134 K CB 2.314 34.808 32.500 -0.010 0.000 1.359 134 K HN 0.859 nan 8.250 nan 0.000 0.441 135 T N -2.499 112.045 114.554 -0.018 0.000 2.923 135 T HA 0.230 4.580 4.350 0.000 0.000 0.281 135 T C 0.465 175.151 174.700 -0.025 0.000 0.995 135 T CA -0.655 61.433 62.100 -0.021 0.000 0.985 135 T CB 1.004 69.861 68.868 -0.019 0.000 1.114 135 T HN 0.588 nan 8.240 nan 0.000 0.548 136 N N 0.113 118.793 118.700 -0.033 0.000 2.320 136 N HA -0.006 4.734 4.740 0.000 0.000 0.237 136 N C -0.432 175.054 175.510 -0.040 0.000 1.129 136 N CA -0.053 52.970 53.050 -0.045 0.000 0.854 136 N CB -0.069 38.372 38.487 -0.076 0.000 1.083 136 N HN 0.603 nan 8.380 nan 0.000 0.504 137 E N 1.115 121.298 120.200 -0.027 0.000 2.328 137 E HA -0.239 4.111 4.350 0.000 0.000 0.233 137 E C -0.137 176.450 176.600 -0.022 0.000 1.219 137 E CA 0.711 57.099 56.400 -0.021 0.000 0.717 137 E CB -1.256 28.432 29.700 -0.019 0.000 1.210 137 E HN 0.613 nan 8.360 nan 0.000 0.381 138 K N -2.520 117.867 120.400 -0.023 0.000 3.512 138 K HA -0.215 4.105 4.320 0.000 0.000 0.309 138 K C 0.343 176.928 176.600 -0.026 0.000 1.350 138 K CA 1.115 57.392 56.287 -0.018 0.000 0.960 138 K CB -1.373 31.122 32.500 -0.009 0.000 1.290 138 K HN 0.220 nan 8.250 nan 0.000 0.454 139 L N 0.957 122.153 121.223 -0.044 0.000 2.307 139 L HA 0.496 4.836 4.340 0.000 0.000 0.282 139 L C 1.320 178.131 176.870 -0.099 0.000 1.051 139 L CA 0.714 55.520 54.840 -0.057 0.000 0.804 139 L CB 1.423 43.447 42.059 -0.058 0.000 1.197 139 L HN 0.389 nan 8.230 nan 0.000 0.431 140 G N 1.883 110.635 108.800 -0.081 0.000 2.645 140 G HA2 -0.377 3.583 3.960 0.000 0.000 0.239 140 G HA3 -0.377 3.583 3.960 0.000 0.000 0.239 140 G C 0.195 175.042 174.900 -0.089 0.000 1.331 140 G CA 0.578 45.608 45.100 -0.117 0.000 0.890 140 G HN 0.854 nan 8.290 nan 0.000 0.572 141 Y N -1.094 119.221 120.300 0.027 0.000 2.274 141 Y HA 0.233 4.783 4.550 -0.000 0.000 0.290 141 Y C 2.762 178.681 175.900 0.031 0.000 1.145 141 Y CA 1.580 59.698 58.100 0.029 0.000 1.203 141 Y CB -0.555 37.925 38.460 0.032 0.000 0.984 141 Y HN 0.374 nan 8.280 nan 0.000 0.533 142 L N 0.824 121.886 121.223 -0.268 0.000 2.017 142 L HA -0.084 4.256 4.340 0.000 0.000 0.208 142 L C 2.814 179.663 176.870 -0.035 0.000 1.073 142 L CA 1.373 56.155 54.840 -0.096 0.000 0.745 142 L CB -1.064 40.882 42.059 -0.189 0.000 0.894 142 L HN 0.508 nan 8.230 nan 0.000 0.432 143 G N -0.554 108.209 108.800 -0.062 0.000 2.443 143 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 143 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 143 G C 1.681 176.589 174.900 0.013 0.000 1.131 143 G CA 0.136 45.223 45.100 -0.022 0.000 0.775 143 G HN 0.282 nan 8.290 nan 0.000 0.547 144 R N -0.140 120.381 120.500 0.035 0.000 2.313 144 R HA 0.182 4.522 4.340 0.000 0.000 0.199 144 R C 1.641 177.986 176.300 0.075 0.000 0.958 144 R CA 0.436 56.571 56.100 0.058 0.000 1.047 144 R CB 0.109 30.454 30.300 0.074 0.000 0.955 144 R HN 0.342 nan 8.270 nan 0.000 0.481 145 G N 1.621 110.470 108.800 0.081 0.000 2.176 145 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 145 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 145 G C 0.392 175.362 174.900 0.117 0.000 1.024 145 G CA 0.400 45.558 45.100 0.095 0.000 0.755 145 G HN 0.454 nan 8.290 nan 0.000 0.507 146 E N -0.592 119.696 120.200 0.146 0.000 2.371 146 E HA 0.354 4.704 4.350 0.000 0.000 0.194 146 E C 1.497 178.177 176.600 0.133 0.000 1.012 146 E CA 0.612 57.094 56.400 0.137 0.000 0.860 146 E CB 0.376 30.166 29.700 0.150 0.000 0.811 146 E HN 0.807 nan 8.360 nan 0.000 0.502 147 G N 0.255 109.159 108.800 0.174 0.000 2.600 147 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 147 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 147 G C -1.601 173.383 174.900 0.139 0.000 1.408 147 G CA -0.852 44.338 45.100 0.150 0.000 0.782 147 G HN -0.025 nan 8.290 nan 0.000 0.482 148 I N 0.286 120.918 120.570 0.104 0.000 2.545 148 I HA 0.454 4.624 4.170 0.000 0.000 0.292 148 I C -0.421 175.723 176.117 0.046 0.000 1.040 148 I CA -0.655 60.680 61.300 0.058 0.000 1.068 148 I CB 2.493 40.501 38.000 0.013 0.000 1.251 148 I HN 0.624 nan 8.210 nan 0.000 0.424 149 E N 4.541 124.755 120.200 0.023 0.000 2.207 149 E HA 0.819 5.169 4.350 0.000 0.000 0.270 149 E C -1.520 175.049 176.600 -0.053 0.000 0.927 149 E CA -0.685 55.695 56.400 -0.033 0.000 0.799 149 E CB 2.232 31.958 29.700 0.043 0.000 1.172 149 E HN 0.716 nan 8.360 nan 0.000 0.404 150 A N 3.249 126.000 122.820 -0.114 0.000 2.454 150 A HA 0.541 4.861 4.320 0.000 0.000 0.302 150 A C -1.276 176.284 177.584 -0.040 0.000 1.079 150 A CA -0.672 51.329 52.037 -0.061 0.000 0.731 150 A CB 1.772 20.740 19.000 -0.053 0.000 1.299 150 A HN 0.662 nan 8.150 nan 0.000 0.413 151 Q N -0.349 119.465 119.800 0.023 0.000 2.394 151 Q HA 0.755 5.095 4.340 0.000 0.000 0.273 151 Q C -0.750 175.277 176.000 0.046 0.000 1.089 151 Q CA -0.776 55.071 55.803 0.073 0.000 0.812 151 Q CB 2.642 31.437 28.738 0.095 0.000 1.353 151 Q HN 1.169 nan 8.270 nan 0.000 0.438 152 A N 0.737 123.589 122.820 0.053 0.000 2.572 152 A HA 0.931 5.251 4.320 0.000 0.000 0.295 152 A C -1.768 175.834 177.584 0.031 0.000 1.072 152 A CA -0.449 51.607 52.037 0.031 0.000 0.691 152 A CB 1.806 20.819 19.000 0.022 0.000 1.291 152 A HN 0.696 nan 8.150 nan 0.000 0.404 153 A N 0.049 122.879 122.820 0.017 0.000 2.414 153 A HA 0.968 5.288 4.320 0.000 0.000 0.306 153 A C -0.346 177.239 177.584 0.002 0.000 1.054 153 A CA 0.022 52.065 52.037 0.011 0.000 0.724 153 A CB 1.467 20.472 19.000 0.009 0.000 1.267 153 A HN 2.552 nan 8.150 nan 0.000 0.418 154 A N 1.015 123.834 122.820 -0.002 0.000 2.449 154 A HA 0.731 5.051 4.320 0.000 0.000 0.302 154 A C -1.569 176.016 177.584 0.003 0.000 1.048 154 A CA -0.417 51.617 52.037 -0.006 0.000 0.708 154 A CB 1.378 20.363 19.000 -0.024 0.000 1.274 154 A HN 1.746 nan 8.150 nan 0.000 0.410 155 L N 3.032 124.268 121.223 0.022 0.000 2.333 155 L HA 0.812 5.152 4.340 0.000 0.000 0.280 155 L C -0.367 176.561 176.870 0.097 0.000 1.004 155 L CA -0.377 54.500 54.840 0.062 0.000 0.820 155 L CB 1.771 43.863 42.059 0.056 0.000 1.247 155 L HN 1.086 nan 8.230 nan 0.000 0.416 156 V N 3.065 123.055 119.914 0.125 0.000 3.126 156 V HA 0.872 4.993 4.120 0.000 0.000 0.314 156 V C -1.436 174.795 176.094 0.228 0.000 1.138 156 V CA -0.807 61.580 62.300 0.144 0.000 1.034 156 V CB 1.938 33.786 31.823 0.042 0.000 1.075 156 V HN 0.649 nan 8.190 nan 0.000 0.442 157 V N 1.756 121.783 119.914 0.188 0.000 2.686 157 V HA 0.594 4.714 4.120 0.000 0.000 0.306 157 V C -0.257 175.894 176.094 0.096 0.000 1.065 157 V CA -0.781 61.523 62.300 0.006 0.000 0.894 157 V CB 1.870 33.487 31.823 -0.342 0.000 1.004 157 V HN 1.136 nan 8.190 nan 0.000 0.424 158 R N 5.302 125.814 120.500 0.019 0.000 2.242 158 R HA 0.323 4.663 4.340 0.000 0.000 0.334 158 R C 0.265 176.427 176.300 -0.230 0.000 1.071 158 R CA -0.331 55.599 56.100 -0.284 0.000 0.922 158 R CB 0.470 30.539 30.300 -0.384 0.000 1.023 158 R HN 0.777 nan 8.270 nan 0.000 0.458 159 E N 0.000 120.073 120.200 -0.211 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.311 56.400 -0.149 0.000 0.976 159 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440