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 1mn8_1_B DATA FIRST_RESID 6 DATA SEQUENCE TTPLSLTLGH WKDVERIAHN QSVDVKKRRW VTFCSAEWPT FNVGWPRDGT DATA SEQUENCE FNRDLITQVK IKVFSPGPHG HPDQVPYIVT WEALAFDPPP WVK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.775 174.700 0.125 0.000 1.109 6 T CA 0.000 62.171 62.100 0.119 0.000 1.349 6 T CB 0.000 68.960 68.868 0.154 0.000 0.612 7 T N -0.914 113.717 114.554 0.128 0.000 2.936 7 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 7 T C -2.184 172.617 174.700 0.168 0.000 1.003 7 T CA -1.915 60.250 62.100 0.107 0.000 1.005 7 T CB 1.186 70.096 68.868 0.070 0.000 1.097 7 T HN 0.192 nan 8.240 nan 0.000 0.532 8 P HA -0.068 nan 4.420 nan 0.000 0.215 8 P C 1.725 179.231 177.300 0.343 0.000 1.157 8 P CA 0.396 63.486 63.100 -0.018 0.000 0.868 8 P CB -0.054 31.268 31.700 -0.630 0.000 0.788 9 L N -0.553 120.884 121.223 0.357 0.000 2.012 9 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 9 L C 2.167 179.278 176.870 0.402 0.000 1.073 9 L CA 2.065 57.208 54.840 0.504 0.000 0.748 9 L CB -1.433 40.852 42.059 0.378 0.000 0.891 9 L HN -0.136 nan 8.230 nan 0.000 0.431 10 S N -0.469 115.396 115.700 0.275 0.000 2.383 10 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 10 S C 1.941 176.689 174.600 0.246 0.000 1.030 10 S CA 1.635 59.963 58.200 0.213 0.000 1.002 10 S CB -0.476 62.813 63.200 0.149 0.000 0.829 10 S HN 0.452 nan 8.310 nan 0.000 0.467 11 L N 1.243 122.678 121.223 0.353 0.000 2.017 11 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 11 L C 3.020 180.101 176.870 0.351 0.000 1.073 11 L CA 1.698 56.800 54.840 0.436 0.000 0.745 11 L CB -1.320 41.129 42.059 0.649 0.000 0.894 11 L HN 0.494 nan 8.230 nan 0.000 0.432 12 T N -2.032 112.817 114.554 0.493 0.000 2.788 12 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 12 T C 1.824 176.652 174.700 0.213 0.000 1.044 12 T CA 1.019 63.345 62.100 0.377 0.000 1.139 12 T CB -0.529 68.707 68.868 0.612 0.000 0.867 12 T HN 0.238 nan 8.240 nan 0.000 0.454 13 L N 0.840 122.209 121.223 0.243 0.000 2.141 13 L HA 0.161 4.501 4.340 -0.000 0.000 0.209 13 L C 3.106 179.972 176.870 -0.006 0.000 1.094 13 L CA 1.119 56.032 54.840 0.121 0.000 0.763 13 L CB -0.873 41.229 42.059 0.072 0.000 0.908 13 L HN 0.487 nan 8.230 nan 0.000 0.437 14 G N -1.768 106.984 108.800 -0.080 0.000 2.534 14 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.217 14 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.217 14 G C 0.917 175.368 174.900 -0.748 0.000 1.128 14 G CA 0.247 45.155 45.100 -0.320 0.000 0.784 14 G HN 0.463 nan 8.290 nan 0.000 0.542 15 H N -1.725 117.065 119.070 -0.467 0.000 2.676 15 H HA 0.092 4.648 4.556 -0.001 0.000 0.238 15 H C 0.566 175.613 175.328 -0.468 0.000 1.276 15 H CA -0.986 54.629 56.048 -0.722 0.000 0.983 15 H CB -0.244 28.397 29.762 -1.868 0.000 2.000 15 H HN 0.461 nan 8.280 nan 0.000 0.584 16 W N 2.423 123.517 121.300 -0.343 0.000 2.358 16 W HA -0.143 4.516 4.660 -0.001 0.000 0.303 16 W C 1.228 177.600 176.519 -0.244 0.000 1.208 16 W CA 1.095 58.260 57.345 -0.300 0.000 1.274 16 W CB 0.221 29.529 29.460 -0.254 0.000 1.138 16 W HN 0.168 nan 8.180 nan 0.000 0.515 17 K N -0.060 120.190 120.400 -0.251 0.000 2.147 17 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 17 K C 1.521 177.924 176.600 -0.328 0.000 1.049 17 K CA 1.871 57.986 56.287 -0.286 0.000 0.936 17 K CB -0.440 31.993 32.500 -0.112 0.000 0.722 17 K HN 0.014 nan 8.250 nan 0.000 0.446 18 D N 0.284 120.545 120.400 -0.231 0.000 2.149 18 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 18 D C 1.716 177.905 176.300 -0.187 0.000 0.972 18 D CA 0.503 54.449 54.000 -0.089 0.000 0.835 18 D CB 0.213 41.129 40.800 0.193 0.000 0.966 18 D HN -0.142 nan 8.370 nan 0.000 0.476 19 V N 0.839 120.519 119.914 -0.391 0.000 2.332 19 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 19 V C 2.289 177.887 176.094 -0.827 0.000 1.055 19 V CA 1.806 63.717 62.300 -0.648 0.000 1.038 19 V CB -0.485 30.661 31.823 -1.128 0.000 0.651 19 V HN 0.282 nan 8.190 nan 0.000 0.450 20 E N -0.214 119.364 120.200 -1.037 0.000 2.085 20 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 20 E C 2.499 178.566 176.600 -0.888 0.000 0.994 20 E CA 1.059 56.879 56.400 -0.967 0.000 0.801 20 E CB -0.269 28.941 29.700 -0.817 0.000 0.743 20 E HN 0.330 nan 8.360 nan 0.000 0.453 21 R N 1.468 121.662 120.500 -0.511 0.000 2.081 21 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 21 R C 2.131 178.315 176.300 -0.193 0.000 1.131 21 R CA 1.210 57.154 56.100 -0.259 0.000 0.960 21 R CB -0.536 29.690 30.300 -0.123 0.000 0.856 21 R HN 0.224 nan 8.270 nan 0.000 0.436 22 I N 0.918 121.367 120.570 -0.201 0.000 2.226 22 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 22 I C 2.639 178.693 176.117 -0.106 0.000 1.100 22 I CA 1.360 62.590 61.300 -0.117 0.000 1.374 22 I CB -0.454 37.490 38.000 -0.092 0.000 1.057 22 I HN 0.191 nan 8.210 nan 0.000 0.413 23 A N 0.392 123.083 122.820 -0.215 0.000 1.877 23 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 23 A C 2.172 179.746 177.584 -0.017 0.000 1.186 23 A CA 1.783 53.739 52.037 -0.136 0.000 0.620 23 A CB -0.945 17.910 19.000 -0.242 0.000 0.822 23 A HN 0.407 nan 8.150 nan 0.000 0.443 24 H N -0.515 118.513 119.070 -0.069 0.000 2.387 24 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 24 H C 1.925 177.241 175.328 -0.021 0.000 1.099 24 H CA 1.594 57.617 56.048 -0.042 0.000 1.315 24 H CB -0.606 29.125 29.762 -0.051 0.000 1.380 24 H HN 0.631 nan 8.280 nan 0.000 0.513 25 N N 0.576 119.331 118.700 0.091 0.000 2.453 25 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 25 N C 1.061 176.603 175.510 0.053 0.000 1.041 25 N CA 0.471 53.555 53.050 0.058 0.000 0.900 25 N CB 0.174 38.681 38.487 0.034 0.000 0.961 25 N HN 0.190 nan 8.380 nan 0.000 0.443 26 Q N -0.261 119.573 119.800 0.057 0.000 2.280 26 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 26 Q C -0.115 175.925 176.000 0.067 0.000 0.903 26 Q CA 0.048 55.888 55.803 0.061 0.000 0.948 26 Q CB 0.207 28.987 28.738 0.070 0.000 1.058 26 Q HN 0.195 nan 8.270 nan 0.000 0.493 27 S N -0.649 115.093 115.700 0.070 0.000 3.635 27 S HA -0.129 4.340 4.470 -0.000 0.000 0.328 27 S C 0.198 174.840 174.600 0.070 0.000 1.135 27 S CA 0.763 59.000 58.200 0.061 0.000 0.942 27 S CB -2.183 61.044 63.200 0.045 0.000 0.930 27 S HN 0.450 nan 8.310 nan 0.000 0.512 28 V N -2.884 117.085 119.914 0.092 0.000 3.141 28 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 28 V C -0.653 175.522 176.094 0.135 0.000 1.157 28 V CA -1.042 61.310 62.300 0.087 0.000 1.041 28 V CB 2.409 34.271 31.823 0.065 0.000 1.071 28 V HN 0.086 nan 8.190 nan 0.000 0.441 29 D N 0.090 120.548 120.400 0.098 0.000 2.575 29 D HA 0.746 5.385 4.640 -0.000 0.000 0.236 29 D C -0.954 175.346 176.300 -0.000 0.000 1.075 29 D CA -0.094 53.980 54.000 0.124 0.000 0.860 29 D CB 2.200 43.099 40.800 0.166 0.000 1.475 29 D HN 1.140 nan 8.370 nan 0.000 0.474 30 V N -0.578 119.333 119.914 -0.004 0.000 2.789 30 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 30 V C -0.579 175.729 176.094 0.357 0.000 1.073 30 V CA -0.959 61.340 62.300 -0.002 0.000 0.921 30 V CB 1.765 33.539 31.823 -0.081 0.000 1.009 30 V HN 0.356 nan 8.190 nan 0.000 0.426 31 K N 2.402 123.118 120.400 0.527 0.000 2.183 31 K HA 0.396 4.716 4.320 -0.000 0.000 0.274 31 K C 0.656 177.454 176.600 0.329 0.000 1.009 31 K CA -0.620 55.906 56.287 0.398 0.000 0.888 31 K CB 2.241 34.903 32.500 0.271 0.000 1.078 31 K HN 0.820 nan 8.250 nan 0.000 0.459 32 K N 3.442 123.796 120.400 -0.076 0.000 2.063 32 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 32 K C 1.902 178.355 176.600 -0.245 0.000 1.048 32 K CA 1.638 57.541 56.287 -0.640 0.000 0.928 32 K CB 0.134 31.965 32.500 -1.114 0.000 0.713 32 K HN 0.573 nan 8.250 nan 0.000 0.442 33 R N 0.222 120.618 120.500 -0.172 0.000 2.081 33 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 33 R C 2.078 178.235 176.300 -0.239 0.000 1.131 33 R CA 1.336 57.332 56.100 -0.173 0.000 0.960 33 R CB -0.444 29.766 30.300 -0.150 0.000 0.856 33 R HN 0.126 nan 8.270 nan 0.000 0.436 34 R N -0.138 120.194 120.500 -0.279 0.000 2.090 34 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 34 R C 2.108 177.982 176.300 -0.710 0.000 1.110 34 R CA 1.234 56.862 56.100 -0.787 0.000 0.973 34 R CB -0.465 29.266 30.300 -0.948 0.000 0.869 34 R HN 0.442 nan 8.270 nan 0.000 0.440 35 W N 1.588 122.779 121.300 -0.181 0.000 2.318 35 W HA -0.236 4.424 4.660 -0.000 0.000 0.313 35 W C 1.579 178.087 176.519 -0.019 0.000 1.221 35 W CA 1.622 59.064 57.345 0.163 0.000 1.266 35 W CB -0.247 29.465 29.460 0.420 0.000 1.150 35 W HN -0.129 nan 8.180 nan 0.000 0.496 36 V N 0.895 120.874 119.914 0.109 0.000 2.261 36 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 36 V C 2.353 178.335 176.094 -0.185 0.000 1.047 36 V CA 2.625 64.924 62.300 -0.001 0.000 1.015 36 V CB -1.453 30.359 31.823 -0.018 0.000 0.642 36 V HN 0.135 nan 8.190 nan 0.000 0.446 37 T N -0.116 114.244 114.554 -0.324 0.000 2.777 37 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 37 T C 1.676 176.124 174.700 -0.421 0.000 1.040 37 T CA 1.604 63.488 62.100 -0.360 0.000 1.141 37 T CB -0.389 68.232 68.868 -0.412 0.000 0.868 37 T HN 0.420 nan 8.240 nan 0.000 0.444 38 F N 0.441 119.997 119.950 -0.657 0.000 2.146 38 F HA -0.120 4.408 4.527 0.001 0.000 0.298 38 F C 3.014 177.961 175.800 -1.421 0.000 1.096 38 F CA 0.273 57.553 58.000 -1.200 0.000 1.275 38 F CB -0.498 37.574 39.000 -1.546 0.000 1.008 38 F HN 0.250 nan 8.300 nan 0.000 0.480 39 C N -0.713 118.096 119.300 -0.818 0.000 2.432 39 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 39 C C 3.055 178.023 174.990 -0.038 0.000 1.249 39 C CA 1.919 60.722 59.018 -0.358 0.000 1.725 39 C CB -0.944 26.751 27.740 -0.075 0.000 2.028 39 C HN 0.446 nan 8.230 nan 0.000 0.477 40 S N -1.495 114.136 115.700 -0.115 0.000 2.470 40 S HA 0.362 4.831 4.470 -0.000 0.000 0.222 40 S C 1.661 176.221 174.600 -0.068 0.000 1.024 40 S CA 1.032 59.206 58.200 -0.043 0.000 0.931 40 S CB -0.015 63.156 63.200 -0.049 0.000 0.791 40 S HN 0.780 nan 8.310 nan 0.000 0.513 41 A N 0.705 123.445 122.820 -0.133 0.000 1.995 41 A HA 0.363 4.683 4.320 -0.000 0.000 0.200 41 A C 1.861 179.352 177.584 -0.155 0.000 1.566 41 A CA 0.045 52.013 52.037 -0.116 0.000 0.895 41 A CB -0.189 18.746 19.000 -0.108 0.000 1.046 41 A HN 0.295 nan 8.150 nan 0.000 0.523 42 E N -0.297 119.752 120.200 -0.252 0.000 2.033 42 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 42 E C 1.878 178.117 176.600 -0.602 0.000 0.979 42 E CA 0.897 57.098 56.400 -0.331 0.000 0.802 42 E CB -0.422 29.095 29.700 -0.306 0.000 0.763 42 E HN 0.742 nan 8.360 nan 0.000 0.449 43 W N 0.821 121.613 121.300 -0.846 0.000 2.342 43 W HA -0.046 4.613 4.660 -0.001 0.000 0.297 43 W C -0.608 175.527 176.519 -0.639 0.000 1.213 43 W CA 0.378 56.999 57.345 -1.206 0.000 1.251 43 W CB -2.204 26.538 29.460 -1.197 0.000 1.136 43 W HN 0.223 nan 8.180 nan 0.000 0.526 44 P HA -0.099 nan 4.420 nan 0.000 0.220 44 P C 1.628 178.935 177.300 0.012 0.000 1.148 44 P CA 2.191 65.332 63.100 0.068 0.000 0.803 44 P CB -0.221 31.520 31.700 0.069 0.000 0.782 45 T N -1.723 112.790 114.554 -0.068 0.000 3.072 45 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 45 T C 1.129 175.957 174.700 0.214 0.000 1.127 45 T CA 0.571 62.700 62.100 0.048 0.000 1.107 45 T CB -0.848 68.018 68.868 -0.003 0.000 0.910 45 T HN 0.157 nan 8.240 nan 0.000 0.513 46 F N 1.076 121.062 119.950 0.059 0.000 2.604 46 F HA 0.040 4.568 4.527 0.002 0.000 0.298 46 F C 1.444 177.268 175.800 0.041 0.000 1.131 46 F CA -0.211 57.814 58.000 0.042 0.000 1.457 46 F CB -0.153 38.850 39.000 0.005 0.000 1.095 46 F HN 0.137 nan 8.300 nan 0.000 0.574 47 N N 0.327 119.160 118.700 0.221 0.000 2.754 47 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 47 N C 0.007 175.591 175.510 0.123 0.000 1.093 47 N CA 0.804 53.934 53.050 0.135 0.000 0.699 47 N CB -1.216 37.331 38.487 0.101 0.000 1.016 47 N HN 0.235 nan 8.380 nan 0.000 0.552 48 V N -3.661 116.346 119.914 0.155 0.000 3.159 48 V HA 0.747 4.867 4.120 -0.000 0.000 0.333 48 V C 1.473 177.635 176.094 0.114 0.000 1.424 48 V CA 0.718 63.089 62.300 0.119 0.000 1.125 48 V CB 0.507 32.403 31.823 0.121 0.000 1.075 48 V HN 0.745 nan 8.190 nan 0.000 0.482 49 G N -0.866 107.999 108.800 0.109 0.000 2.159 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 49 G C -0.081 174.862 174.900 0.072 0.000 0.986 49 G CA 0.079 45.221 45.100 0.070 0.000 0.651 49 G HN 0.779 nan 8.290 nan 0.000 0.523 50 W N 2.759 124.030 121.300 -0.048 0.000 2.356 50 W HA 0.504 5.164 4.660 0.001 0.000 0.311 50 W C -2.167 174.302 176.519 -0.082 0.000 1.328 50 W CA -1.493 55.802 57.345 -0.084 0.000 1.251 50 W CB 1.033 30.443 29.460 -0.083 0.000 1.280 50 W HN 0.131 nan 8.180 nan 0.000 0.524 51 P HA 0.133 nan 4.420 nan 0.000 0.285 51 P C 0.554 177.531 177.300 -0.539 0.000 1.259 51 P CA -0.030 62.749 63.100 -0.536 0.000 0.794 51 P CB 0.808 32.182 31.700 -0.543 0.000 0.940 52 R N 1.859 122.251 120.500 -0.180 0.000 2.237 52 R HA -0.050 4.289 4.340 -0.000 0.000 0.219 52 R C 0.003 176.271 176.300 -0.053 0.000 1.080 52 R CA 1.203 57.281 56.100 -0.038 0.000 0.995 52 R CB -0.479 29.816 30.300 -0.008 0.000 0.875 52 R HN 0.269 nan 8.270 nan 0.000 0.462 53 D N 1.041 121.366 120.400 -0.126 0.000 2.325 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.225 53 D C 0.559 176.790 176.300 -0.115 0.000 1.096 53 D CA 1.000 54.959 54.000 -0.068 0.000 0.844 53 D CB 0.651 41.418 40.800 -0.054 0.000 0.925 53 D HN 0.497 nan 8.370 nan 0.000 0.513 54 G N 0.334 108.936 108.800 -0.329 0.000 2.829 54 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.628 54 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.628 54 G C -0.333 174.145 174.900 -0.704 0.000 1.412 54 G CA -0.225 44.552 45.100 -0.539 0.000 0.864 54 G HN 0.269 nan 8.290 nan 0.000 0.544 55 T N -1.277 112.815 114.554 -0.771 0.000 2.885 55 T HA 0.597 4.947 4.350 -0.000 0.000 0.322 55 T C -0.047 174.534 174.700 -0.198 0.000 1.387 55 T CA -0.023 61.757 62.100 -0.533 0.000 1.041 55 T CB 0.883 69.410 68.868 -0.567 0.000 1.287 55 T HN 0.992 nan 8.240 nan 0.000 0.491 56 F N 1.765 121.835 119.950 0.199 0.000 2.727 56 F HA 0.389 4.916 4.527 -0.001 0.000 0.302 56 F C 1.511 177.408 175.800 0.161 0.000 1.097 56 F CA -0.755 57.395 58.000 0.249 0.000 1.330 56 F CB 0.005 39.118 39.000 0.189 0.000 1.084 56 F HN 0.447 nan 8.300 nan 0.000 0.578 57 N N 1.761 120.581 118.700 0.200 0.000 2.475 57 N HA 0.014 4.754 4.740 -0.000 0.000 0.267 57 N C 1.174 176.781 175.510 0.161 0.000 1.169 57 N CA 0.021 53.154 53.050 0.139 0.000 0.947 57 N CB 0.705 39.223 38.487 0.052 0.000 1.061 57 N HN 0.243 nan 8.380 nan 0.000 0.466 58 R N 2.310 122.905 120.500 0.158 0.000 2.092 58 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 58 R C 0.802 177.170 176.300 0.112 0.000 1.119 58 R CA 1.143 57.339 56.100 0.159 0.000 0.970 58 R CB 0.103 30.500 30.300 0.161 0.000 0.864 58 R HN 0.623 nan 8.270 nan 0.000 0.440 59 D N 0.791 121.240 120.400 0.082 0.000 2.117 59 D HA -0.126 4.513 4.640 -0.000 0.000 0.198 59 D C 1.971 178.308 176.300 0.062 0.000 0.982 59 D CA 1.050 55.084 54.000 0.056 0.000 0.828 59 D CB -0.082 40.742 40.800 0.039 0.000 0.967 59 D HN 0.180 nan 8.370 nan 0.000 0.464 60 L N 0.428 121.696 121.223 0.074 0.000 2.056 60 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 60 L C 2.546 179.544 176.870 0.213 0.000 1.078 60 L CA 0.609 55.513 54.840 0.107 0.000 0.749 60 L CB -0.279 41.788 42.059 0.014 0.000 0.901 60 L HN -0.007 nan 8.230 nan 0.000 0.433 61 I N -0.473 120.235 120.570 0.231 0.000 2.208 61 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 61 I C 2.497 178.623 176.117 0.015 0.000 1.097 61 I CA 1.558 62.973 61.300 0.192 0.000 1.363 61 I CB -0.489 37.658 38.000 0.244 0.000 1.051 61 I HN 0.254 nan 8.210 nan 0.000 0.413 62 T N 0.081 114.652 114.554 0.028 0.000 2.759 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 62 T C 1.906 176.578 174.700 -0.047 0.000 1.042 62 T CA 1.083 63.166 62.100 -0.028 0.000 1.140 62 T CB -0.168 68.691 68.868 -0.015 0.000 0.864 62 T HN 0.309 nan 8.240 nan 0.000 0.455 63 Q N 0.511 120.306 119.800 -0.009 0.000 2.061 63 Q HA -0.071 4.268 4.340 -0.000 0.000 0.204 63 Q C 2.652 178.619 176.000 -0.054 0.000 0.984 63 Q CA 1.141 56.939 55.803 -0.008 0.000 0.846 63 Q CB -0.935 27.830 28.738 0.045 0.000 0.902 63 Q HN 0.409 nan 8.270 nan 0.000 0.421 64 V N 1.397 121.233 119.914 -0.130 0.000 2.358 64 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 64 V C 2.482 178.394 176.094 -0.303 0.000 1.047 64 V CA 1.772 63.873 62.300 -0.330 0.000 1.035 64 V CB -0.548 30.721 31.823 -0.922 0.000 0.658 64 V HN 0.365 nan 8.190 nan 0.000 0.452 65 K N 0.011 120.270 120.400 -0.235 0.000 2.044 65 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 65 K C 2.136 178.738 176.600 0.003 0.000 1.049 65 K CA 1.779 58.015 56.287 -0.085 0.000 0.927 65 K CB -0.169 32.256 32.500 -0.125 0.000 0.713 65 K HN 0.289 nan 8.250 nan 0.000 0.443 66 I N 1.693 122.224 120.570 -0.065 0.000 2.226 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 66 I C 2.483 178.584 176.117 -0.027 0.000 1.100 66 I CA 1.264 62.538 61.300 -0.042 0.000 1.374 66 I CB -0.937 37.025 38.000 -0.063 0.000 1.057 66 I HN 0.265 nan 8.210 nan 0.000 0.413 67 K N 1.176 121.521 120.400 -0.092 0.000 2.026 67 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 67 K C 2.161 178.697 176.600 -0.107 0.000 1.048 67 K CA 1.161 57.332 56.287 -0.194 0.000 0.929 67 K CB -0.432 31.818 32.500 -0.416 0.000 0.713 67 K HN 0.139 nan 8.250 nan 0.000 0.439 68 V N 0.697 120.595 119.914 -0.026 0.000 2.392 68 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 68 V C 1.940 178.049 176.094 0.026 0.000 1.059 68 V CA 1.594 63.934 62.300 0.067 0.000 1.051 68 V CB -0.508 31.333 31.823 0.031 0.000 0.658 68 V HN 0.142 nan 8.190 nan 0.000 0.455 69 F N 0.043 119.960 119.950 -0.055 0.000 2.797 69 F HA 0.192 4.718 4.527 -0.002 0.000 0.302 69 F C 1.487 177.256 175.800 -0.051 0.000 1.130 69 F CA -0.165 57.810 58.000 -0.041 0.000 1.387 69 F CB -0.380 38.596 39.000 -0.041 0.000 1.107 69 F HN -0.024 nan 8.300 nan 0.000 0.577 70 S N 2.320 118.059 115.700 0.066 0.000 2.573 70 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 70 S C -2.048 172.562 174.600 0.016 0.000 1.346 70 S CA -0.967 57.246 58.200 0.022 0.000 1.034 70 S CB 0.186 63.378 63.200 -0.014 0.000 0.879 70 S HN -0.024 nan 8.310 nan 0.000 0.528 71 P HA 0.150 nan 4.420 nan 0.000 0.272 71 P C 0.153 177.477 177.300 0.040 0.000 1.223 71 P CA -0.332 62.793 63.100 0.042 0.000 0.784 71 P CB 0.161 31.894 31.700 0.056 0.000 0.923 72 G N 2.718 111.496 108.800 -0.036 0.000 2.484 72 G HA2 0.152 4.112 3.960 -0.000 0.000 0.235 72 G HA3 0.152 4.112 3.960 -0.000 0.000 0.235 72 G C -1.229 173.565 174.900 -0.177 0.000 1.282 72 G CA -0.784 44.243 45.100 -0.122 0.000 0.857 72 G HN 0.467 nan 8.290 nan 0.000 0.571 73 P HA 0.070 nan 4.420 nan 0.000 0.256 73 P C 0.322 177.319 177.300 -0.506 0.000 1.384 73 P CA 0.277 63.124 63.100 -0.422 0.000 0.879 73 P CB 0.242 31.700 31.700 -0.403 0.000 1.403 74 H N -1.083 117.881 119.070 -0.177 0.000 2.563 74 H HA 0.247 4.800 4.556 -0.005 0.000 0.264 74 H C 1.361 176.490 175.328 -0.331 0.000 0.957 74 H CA 0.595 56.520 56.048 -0.205 0.000 1.173 74 H CB 0.487 30.168 29.762 -0.135 0.000 1.420 74 H HN 0.212 nan 8.280 nan 0.000 0.551 75 G N -0.436 108.175 108.800 -0.315 0.000 3.075 75 G HA2 0.406 4.366 3.960 -0.000 0.000 0.253 75 G HA3 0.406 4.366 3.960 -0.000 0.000 0.253 75 G C -1.378 173.072 174.900 -0.749 0.000 1.353 75 G CA -0.643 44.219 45.100 -0.397 0.000 1.051 75 G HN 0.324 nan 8.290 nan 0.000 0.553 76 H N -0.186 118.816 119.070 -0.112 0.000 2.699 76 H HA 0.302 4.859 4.556 0.002 0.000 0.256 76 H C -2.056 173.203 175.328 -0.115 0.000 1.376 76 H CA -1.082 54.913 56.048 -0.088 0.000 1.549 76 H CB 2.058 31.794 29.762 -0.044 0.000 1.686 76 H HN 0.202 nan 8.280 nan 0.000 0.550 77 P HA -0.193 nan 4.420 nan 0.000 0.216 77 P C 1.441 178.743 177.300 0.004 0.000 1.150 77 P CA 1.355 64.410 63.100 -0.074 0.000 0.837 77 P CB 0.376 32.042 31.700 -0.058 0.000 0.786 78 D N -0.314 120.124 120.400 0.063 0.000 2.263 78 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 78 D C 1.444 177.873 176.300 0.215 0.000 0.971 78 D CA 1.187 55.279 54.000 0.154 0.000 0.867 78 D CB -0.841 40.062 40.800 0.172 0.000 0.929 78 D HN 0.302 nan 8.370 nan 0.000 0.492 79 Q N -0.000 119.830 119.800 0.050 0.000 2.392 79 Q HA 0.118 4.458 4.340 -0.000 0.000 0.203 79 Q C 2.270 178.458 176.000 0.313 0.000 0.917 79 Q CA -0.177 55.658 55.803 0.052 0.000 0.939 79 Q CB 0.760 29.378 28.738 -0.199 0.000 1.063 79 Q HN 0.114 nan 8.270 nan 0.000 0.516 80 V N 2.031 122.022 119.914 0.128 0.000 2.252 80 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 80 V C -0.806 175.418 176.094 0.217 0.000 1.056 80 V CA 2.161 64.469 62.300 0.012 0.000 1.022 80 V CB -1.327 30.333 31.823 -0.272 0.000 0.641 80 V HN 0.287 nan 8.190 nan 0.000 0.445 81 P HA -0.147 nan 4.420 nan 0.000 0.218 81 P C 1.271 178.678 177.300 0.178 0.000 1.148 81 P CA 1.607 64.783 63.100 0.127 0.000 0.822 81 P CB -0.115 31.572 31.700 -0.023 0.000 0.784 82 Y N -1.039 119.558 120.300 0.494 0.000 2.133 82 Y HA -0.109 4.441 4.550 -0.001 0.000 0.287 82 Y C 2.372 178.717 175.900 0.741 0.000 1.134 82 Y CA 0.707 59.233 58.100 0.710 0.000 1.133 82 Y CB -1.253 37.669 38.460 0.769 0.000 0.987 82 Y HN -0.160 nan 8.280 nan 0.000 0.502 83 I N -0.603 120.376 120.570 0.683 0.000 2.394 83 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 83 I C 2.044 178.374 176.117 0.355 0.000 1.136 83 I CA 0.986 62.484 61.300 0.329 0.000 1.425 83 I CB -0.478 37.452 38.000 -0.116 0.000 1.079 83 I HN -0.008 nan 8.210 nan 0.000 0.425 84 V N 0.104 120.232 119.914 0.358 0.000 2.407 84 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 84 V C 2.399 178.662 176.094 0.283 0.000 1.055 84 V CA 2.386 64.856 62.300 0.282 0.000 1.049 84 V CB -1.091 30.888 31.823 0.260 0.000 0.662 84 V HN 0.467 nan 8.190 nan 0.000 0.455 85 T N -1.697 113.070 114.554 0.356 0.000 2.812 85 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 85 T C 1.503 176.471 174.700 0.447 0.000 1.042 85 T CA 1.423 63.728 62.100 0.342 0.000 1.140 85 T CB -0.329 68.740 68.868 0.336 0.000 0.870 85 T HN 0.561 nan 8.240 nan 0.000 0.445 86 W N 1.846 123.442 121.300 0.493 0.000 2.338 86 W HA -0.091 4.569 4.660 -0.001 0.000 0.304 86 W C 2.506 179.230 176.519 0.341 0.000 1.212 86 W CA 1.261 58.885 57.345 0.465 0.000 1.264 86 W CB -0.259 29.410 29.460 0.350 0.000 1.142 86 W HN 0.365 nan 8.180 nan 0.000 0.512 87 E N 0.139 120.616 120.200 0.462 0.000 2.051 87 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 87 E C 2.267 179.023 176.600 0.261 0.000 0.991 87 E CA 1.597 58.177 56.400 0.299 0.000 0.799 87 E CB -0.332 29.465 29.700 0.160 0.000 0.748 87 E HN 0.156 nan 8.360 nan 0.000 0.449 88 A N 0.885 123.839 122.820 0.223 0.000 1.902 88 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 88 A C 2.109 179.803 177.584 0.183 0.000 1.181 88 A CA 1.063 53.211 52.037 0.185 0.000 0.623 88 A CB -0.618 18.460 19.000 0.130 0.000 0.818 88 A HN 0.349 nan 8.150 nan 0.000 0.443 89 L N -0.325 121.007 121.223 0.181 0.000 2.042 89 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 89 L C 2.834 179.749 176.870 0.075 0.000 1.076 89 L CA 2.095 56.988 54.840 0.088 0.000 0.749 89 L CB -1.073 41.091 42.059 0.176 0.000 0.893 89 L HN 0.407 nan 8.230 nan 0.000 0.432 90 A N -2.101 120.863 122.820 0.241 0.000 1.968 90 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 90 A C 2.203 179.897 177.584 0.183 0.000 1.169 90 A CA 1.274 53.453 52.037 0.237 0.000 0.638 90 A CB -0.778 18.439 19.000 0.362 0.000 0.812 90 A HN 0.402 nan 8.150 nan 0.000 0.446 91 F N 0.156 120.136 119.950 0.050 0.000 2.187 91 F HA 0.080 4.608 4.527 0.001 0.000 0.295 91 F C 0.207 175.994 175.800 -0.022 0.000 1.091 91 F CA 1.378 59.389 58.000 0.019 0.000 1.308 91 F CB 0.288 39.306 39.000 0.029 0.000 1.030 91 F HN 0.198 nan 8.300 nan 0.000 0.487 92 D N 1.104 121.530 120.400 0.044 0.000 2.513 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.295 92 D C -2.762 173.463 176.300 -0.126 0.000 1.202 92 D CA -2.148 51.801 54.000 -0.084 0.000 0.849 92 D CB 0.601 41.400 40.800 -0.002 0.000 1.116 92 D HN -0.017 nan 8.370 nan 0.000 0.502 93 P HA 0.319 nan 4.420 nan 0.000 0.278 93 P C -2.492 174.572 177.300 -0.394 0.000 1.238 93 P CA -1.175 61.718 63.100 -0.345 0.000 0.794 93 P CB 0.704 32.160 31.700 -0.407 0.000 0.955 94 P HA 0.285 nan 4.420 nan 0.000 0.277 94 P C -2.128 174.805 177.300 -0.611 0.000 1.271 94 P CA -1.812 60.973 63.100 -0.526 0.000 0.795 94 P CB -0.417 30.965 31.700 -0.532 0.000 1.101 95 P HA -0.087 nan 4.420 nan 0.000 0.219 95 P C 1.363 178.518 177.300 -0.242 0.000 1.146 95 P CA 1.434 64.400 63.100 -0.224 0.000 0.808 95 P CB -0.416 31.241 31.700 -0.071 0.000 0.779 96 W N -0.181 120.969 121.300 -0.251 0.000 2.800 96 W HA 0.144 4.804 4.660 -0.001 0.000 0.249 96 W C 0.228 176.560 176.519 -0.312 0.000 1.294 96 W CA -0.079 57.060 57.345 -0.344 0.000 1.402 96 W CB -1.215 27.779 29.460 -0.778 0.000 1.126 96 W HN -0.223 nan 8.180 nan 0.000 0.652 97 V N 4.035 123.477 119.914 -0.786 0.000 2.508 97 V HA 0.345 4.464 4.120 -0.000 0.000 0.281 97 V C 0.305 176.156 176.094 -0.404 0.000 1.041 97 V CA -0.684 61.150 62.300 -0.776 0.000 1.016 97 V CB 0.315 31.277 31.823 -1.435 0.000 0.984 97 V HN 0.156 nan 8.190 nan 0.000 0.478 98 K N 0.000 120.293 120.400 -0.178 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.307 56.287 0.033 0.000 0.838 98 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543