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 1ihf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKSELIERL ATQQSHIPAK TVEDAVKEML EHMASTLAQG ERIEIRGFGS DATA SEQUENCE FSLHYRAPRT GRNPKTGDKV ELEGKYVPHF KPGKELRDRA NIYG 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 T N 3.002 117.555 114.554 -0.000 0.000 2.849 2 T HA 0.406 nan 4.350 nan 0.000 0.276 2 T C 0.001 174.697 174.700 -0.008 0.000 0.971 2 T CA -1.373 60.725 62.100 -0.004 0.000 0.949 2 T CB 1.981 70.846 68.868 -0.005 0.000 1.093 2 T HN 0.405 8.924 8.240 -0.000 -0.279 0.545 3 K N 0.876 121.269 120.400 -0.012 0.000 1.991 3 K HA -0.340 nan 4.320 nan 0.000 0.212 3 K C 2.148 178.738 176.600 -0.017 0.000 1.049 3 K CA 3.888 60.164 56.287 -0.018 0.000 0.932 3 K CB -0.359 32.128 32.500 -0.022 0.000 0.717 3 K HN 0.429 8.672 8.250 -0.012 0.000 0.441 4 S N -2.160 113.531 115.700 -0.014 0.000 2.370 4 S HA -0.303 nan 4.470 nan 0.000 0.226 4 S C 2.105 176.698 174.600 -0.012 0.000 1.033 4 S CA 3.224 61.416 58.200 -0.013 0.000 1.011 4 S CB -1.243 61.950 63.200 -0.012 0.000 0.852 4 S HN 0.023 8.325 8.310 -0.014 0.000 0.457 5 E N 2.585 122.780 120.200 -0.008 0.000 2.077 5 E HA -0.349 nan 4.350 nan 0.000 0.193 5 E C 2.259 178.855 176.600 -0.007 0.000 0.989 5 E CA 2.546 58.943 56.400 -0.006 0.000 0.800 5 E CB -0.163 29.536 29.700 -0.003 0.000 0.746 5 E HN -0.820 7.536 8.360 -0.008 0.000 0.452 6 L N 0.251 121.470 121.223 -0.008 0.000 2.042 6 L HA -0.302 nan 4.340 nan 0.000 0.210 6 L C 1.594 178.455 176.870 -0.015 0.000 1.076 6 L CA 3.194 58.029 54.840 -0.009 0.000 0.749 6 L CB -0.506 41.545 42.059 -0.012 0.000 0.893 6 L HN 0.132 8.357 8.230 -0.008 0.000 0.432 7 I N -1.326 119.233 120.570 -0.018 0.000 2.202 7 I HA -0.671 nan 4.170 nan 0.000 0.242 7 I C 1.755 177.860 176.117 -0.020 0.000 1.091 7 I CA 4.541 65.827 61.300 -0.022 0.000 1.368 7 I CB -0.432 37.555 38.000 -0.023 0.000 1.058 7 I HN -0.059 8.072 8.210 -0.018 0.069 0.410 8 E N -0.140 120.050 120.200 -0.016 0.000 2.038 8 E HA -0.446 nan 4.350 nan 0.000 0.195 8 E C 2.587 179.179 176.600 -0.012 0.000 1.000 8 E CA 3.807 60.199 56.400 -0.013 0.000 0.803 8 E CB -0.473 29.221 29.700 -0.009 0.000 0.750 8 E HN -0.004 8.348 8.360 -0.014 0.000 0.448 9 R N -1.222 119.273 120.500 -0.008 0.000 2.091 9 R HA -0.323 nan 4.340 nan 0.000 0.238 9 R C 2.775 179.071 176.300 -0.008 0.000 1.136 9 R CA 3.231 59.328 56.100 -0.005 0.000 0.959 9 R CB -0.193 30.107 30.300 -0.000 0.000 0.856 9 R HN -0.024 8.242 8.270 -0.008 0.000 0.437 10 L N -1.186 120.029 121.223 -0.014 0.000 2.005 10 L HA -0.347 nan 4.340 nan 0.000 0.207 10 L C 1.798 178.650 176.870 -0.029 0.000 1.072 10 L CA 2.787 57.615 54.840 -0.020 0.000 0.744 10 L CB -0.464 41.578 42.059 -0.028 0.000 0.895 10 L HN -0.235 7.987 8.230 -0.015 0.000 0.433 11 A N -1.194 121.606 122.820 -0.033 0.000 1.873 11 A HA -0.431 nan 4.320 nan 0.000 0.218 11 A C 1.727 179.293 177.584 -0.031 0.000 1.193 11 A CA 3.213 55.225 52.037 -0.041 0.000 0.629 11 A CB -0.876 18.104 19.000 -0.034 0.000 0.826 11 A HN 0.033 8.165 8.150 -0.030 0.000 0.447 12 T N -0.428 114.116 114.554 -0.017 0.000 2.624 12 T HA -0.314 nan 4.350 nan 0.000 0.268 12 T C 2.510 177.210 174.700 -0.000 0.000 1.041 12 T CA 3.606 65.701 62.100 -0.007 0.000 1.159 12 T CB -0.133 68.733 68.868 -0.003 0.000 0.863 12 T HN -0.344 7.887 8.240 -0.016 0.000 0.434 13 Q N -1.508 118.293 119.800 0.001 0.000 2.230 13 Q HA -0.161 nan 4.340 nan 0.000 0.202 13 Q C 1.877 177.892 176.000 0.026 0.000 0.963 13 Q CA 2.063 57.875 55.803 0.015 0.000 0.866 13 Q CB 0.378 29.126 28.738 0.017 0.000 0.931 13 Q HN -0.617 7.651 8.270 -0.003 0.000 0.452 14 Q N 0.542 120.337 119.800 -0.008 0.000 3.035 14 Q HA 0.273 nan 4.340 nan 0.000 0.354 14 Q C -0.127 175.819 176.000 -0.090 0.000 1.247 14 Q CA -2.497 53.278 55.803 -0.047 0.000 1.068 14 Q CB -1.817 26.835 28.738 -0.145 0.000 1.424 14 Q HN -0.119 8.060 8.270 -0.024 0.077 0.486 15 S N 2.080 117.787 115.700 0.012 0.000 2.402 15 S HA -0.381 nan 4.470 nan 0.000 0.233 15 S C 0.207 174.819 174.600 0.020 0.000 1.030 15 S CA 3.414 61.624 58.200 0.017 0.000 1.003 15 S CB -0.286 62.943 63.200 0.049 0.000 0.813 15 S HN -0.263 8.016 8.310 0.052 0.063 0.477 16 H N -2.511 116.558 119.070 -0.002 0.000 2.546 16 H HA 0.113 nan 4.556 nan 0.000 0.277 16 H C -0.179 175.147 175.328 -0.003 0.000 1.004 16 H CA 0.198 56.245 56.048 -0.002 0.000 1.231 16 H CB 0.206 29.967 29.762 -0.002 0.000 1.382 16 H HN -0.127 8.253 8.280 0.211 0.026 0.580 17 I N 2.367 122.650 120.570 -0.478 0.000 2.354 17 I HA 0.231 nan 4.170 nan 0.000 0.292 17 I C -1.927 174.096 176.117 -0.156 0.000 0.989 17 I CA -2.477 58.629 61.300 -0.323 0.000 1.188 17 I CB 1.125 38.898 38.000 -0.380 0.000 1.342 17 I HN -0.050 7.718 8.210 -0.463 0.164 0.457 18 P HA -0.039 nan 4.420 nan 0.000 0.262 18 P C -0.251 177.015 177.300 -0.056 0.000 1.182 18 P CA 0.210 63.277 63.100 -0.055 0.000 0.761 18 P CB 0.398 32.075 31.700 -0.038 0.000 0.795 19 A N 5.817 128.610 122.820 -0.044 0.000 1.917 19 A HA -0.433 nan 4.320 nan 0.000 0.219 19 A C 2.183 179.746 177.584 -0.035 0.000 1.182 19 A CA 3.284 55.298 52.037 -0.039 0.000 0.633 19 A CB -0.275 18.708 19.000 -0.029 0.000 0.819 19 A HN 0.611 8.738 8.150 -0.039 0.000 0.448 20 K N -2.846 117.536 120.400 -0.030 0.000 2.097 20 K HA -0.212 nan 4.320 nan 0.000 0.206 20 K C 2.270 178.851 176.600 -0.031 0.000 1.049 20 K CA 2.911 59.181 56.287 -0.027 0.000 0.933 20 K CB -0.657 31.830 32.500 -0.022 0.000 0.717 20 K HN 0.257 8.481 8.250 -0.028 0.010 0.442 21 T N 3.502 118.034 114.554 -0.036 0.000 2.746 21 T HA -0.228 nan 4.350 nan 0.000 0.267 21 T C 1.938 176.612 174.700 -0.043 0.000 1.039 21 T CA 4.548 66.624 62.100 -0.038 0.000 1.142 21 T CB -0.490 68.352 68.868 -0.044 0.000 0.866 21 T HN -0.550 7.569 8.240 -0.037 0.099 0.444 22 V N 2.393 122.277 119.914 -0.050 0.000 2.287 22 V HA -0.482 nan 4.120 nan 0.000 0.248 22 V C 1.377 177.447 176.094 -0.039 0.000 1.053 22 V CA 4.739 67.010 62.300 -0.050 0.000 1.027 22 V CB -0.958 30.832 31.823 -0.054 0.000 0.646 22 V HN 0.080 8.237 8.190 -0.054 0.000 0.447 23 E N -0.643 119.536 120.200 -0.035 0.000 2.038 23 E HA -0.512 nan 4.350 nan 0.000 0.195 23 E C 1.841 178.423 176.600 -0.030 0.000 1.000 23 E CA 3.856 60.238 56.400 -0.030 0.000 0.803 23 E CB -0.224 29.460 29.700 -0.026 0.000 0.750 23 E HN -0.003 8.336 8.360 -0.035 0.000 0.448 24 D N -0.646 119.736 120.400 -0.030 0.000 2.123 24 D HA -0.312 nan 4.640 nan 0.000 0.196 24 D C 2.397 178.678 176.300 -0.031 0.000 0.992 24 D CA 3.106 57.089 54.000 -0.029 0.000 0.833 24 D CB -0.628 40.155 40.800 -0.028 0.000 0.954 24 D HN -0.125 8.227 8.370 -0.030 0.000 0.455 25 A N -0.172 122.629 122.820 -0.032 0.000 1.858 25 A HA -0.256 nan 4.320 nan 0.000 0.216 25 A C 2.197 179.762 177.584 -0.031 0.000 1.190 25 A CA 3.330 55.348 52.037 -0.032 0.000 0.617 25 A CB -0.521 18.459 19.000 -0.034 0.000 0.827 25 A HN 0.218 8.348 8.150 -0.034 0.000 0.443 26 V N -0.455 119.438 119.914 -0.035 0.000 2.255 26 V HA -0.592 nan 4.120 nan 0.000 0.247 26 V C 2.184 178.255 176.094 -0.037 0.000 1.051 26 V CA 4.889 67.166 62.300 -0.039 0.000 1.018 26 V CB -1.143 30.657 31.823 -0.039 0.000 0.641 26 V HN 0.234 8.403 8.190 -0.036 0.000 0.445 27 K N -1.394 118.987 120.400 -0.033 0.000 2.044 27 K HA -0.451 nan 4.320 nan 0.000 0.210 27 K C 2.324 178.908 176.600 -0.026 0.000 1.049 27 K CA 3.856 60.125 56.287 -0.030 0.000 0.927 27 K CB -0.394 32.089 32.500 -0.027 0.000 0.713 27 K HN -0.102 8.129 8.250 -0.032 0.000 0.443 28 E N -1.000 119.185 120.200 -0.025 0.000 2.077 28 E HA -0.298 nan 4.350 nan 0.000 0.193 28 E C 2.656 179.260 176.600 0.007 0.000 0.989 28 E CA 2.647 59.035 56.400 -0.021 0.000 0.800 28 E CB -0.374 29.305 29.700 -0.035 0.000 0.746 28 E HN -0.044 8.192 8.360 -0.028 0.108 0.452 29 M N -0.099 119.503 119.600 0.003 0.000 2.086 29 M HA -0.384 nan 4.480 nan 0.000 0.261 29 M C 2.511 178.806 176.300 -0.008 0.000 1.067 29 M CA 4.358 59.670 55.300 0.020 0.000 1.116 29 M CB 0.042 32.628 32.600 -0.023 0.000 1.348 29 M HN 0.368 8.541 8.290 -0.014 0.109 0.407 30 L N -1.376 119.822 121.223 -0.043 0.000 2.056 30 L HA -0.442 nan 4.340 nan 0.000 0.207 30 L C 2.051 178.888 176.870 -0.056 0.000 1.078 30 L CA 3.131 57.925 54.840 -0.075 0.000 0.749 30 L CB -0.457 41.557 42.059 -0.075 0.000 0.901 30 L HN 0.265 8.470 8.230 -0.041 0.000 0.433 31 E N -0.714 119.475 120.200 -0.019 0.000 2.110 31 E HA -0.391 nan 4.350 nan 0.000 0.193 31 E C 2.165 178.791 176.600 0.042 0.000 0.988 31 E CA 2.695 59.092 56.400 -0.004 0.000 0.804 31 E CB -0.599 29.098 29.700 -0.005 0.000 0.745 31 E HN 0.033 8.382 8.360 -0.018 0.000 0.458 32 H N 0.465 119.495 119.070 -0.067 0.000 2.321 32 H HA -0.282 nan 4.556 nan 0.000 0.300 32 H C 2.333 177.615 175.328 -0.077 0.000 1.087 32 H CA 2.977 58.988 56.048 -0.060 0.000 1.319 32 H CB 0.370 30.100 29.762 -0.053 0.000 1.379 32 H HN -0.004 8.352 8.280 0.126 0.000 0.501 33 M N -1.343 118.188 119.600 -0.116 0.000 2.086 33 M HA -0.520 nan 4.480 nan 0.000 0.261 33 M C 1.899 178.084 176.300 -0.191 0.000 1.067 33 M CA 4.065 59.222 55.300 -0.238 0.000 1.116 33 M CB 0.058 32.476 32.600 -0.305 0.000 1.348 33 M HN -0.062 8.191 8.290 -0.061 0.000 0.407 34 A N -0.969 121.769 122.820 -0.138 0.000 1.851 34 A HA -0.396 nan 4.320 nan 0.000 0.216 34 A C 1.982 179.532 177.584 -0.056 0.000 1.195 34 A CA 3.528 55.504 52.037 -0.102 0.000 0.622 34 A CB -0.847 18.110 19.000 -0.072 0.000 0.831 34 A HN 0.518 8.594 8.150 -0.124 0.000 0.444 35 S N -2.361 113.328 115.700 -0.019 0.000 2.383 35 S HA -0.403 nan 4.470 nan 0.000 0.229 35 S C 2.454 177.054 174.600 0.001 0.000 1.030 35 S CA 3.811 62.015 58.200 0.006 0.000 1.002 35 S CB -0.727 62.497 63.200 0.039 0.000 0.829 35 S HN 0.220 8.526 8.310 -0.008 0.000 0.467 36 T N 5.842 120.383 114.554 -0.022 0.000 2.652 36 T HA -0.285 nan 4.350 nan 0.000 0.267 36 T C 2.069 176.749 174.700 -0.033 0.000 1.039 36 T CA 4.656 66.731 62.100 -0.042 0.000 1.153 36 T CB -0.503 68.290 68.868 -0.124 0.000 0.863 36 T HN -0.205 8.016 8.240 -0.032 0.000 0.428 37 L N -0.161 121.035 121.223 -0.045 0.000 2.083 37 L HA -0.328 nan 4.340 nan 0.000 0.209 37 L C 2.347 179.211 176.870 -0.009 0.000 1.083 37 L CA 3.112 57.941 54.840 -0.019 0.000 0.752 37 L CB -0.667 41.376 42.059 -0.026 0.000 0.899 37 L HN -0.226 7.957 8.230 -0.077 0.000 0.433 38 A N -0.882 121.932 122.820 -0.010 0.000 2.019 38 A HA -0.263 nan 4.320 nan 0.000 0.219 38 A C 1.457 179.038 177.584 -0.004 0.000 1.164 38 A CA 2.648 54.686 52.037 0.001 0.000 0.644 38 A CB -0.724 18.277 19.000 0.003 0.000 0.805 38 A HN 0.288 8.369 8.150 -0.020 0.057 0.449 39 Q N -3.110 116.684 119.800 -0.010 0.000 2.403 39 Q HA -0.002 nan 4.340 nan 0.000 0.203 39 Q C 0.307 176.287 176.000 -0.033 0.000 0.932 39 Q CA -0.360 55.435 55.803 -0.013 0.000 0.945 39 Q CB 0.290 29.027 28.738 -0.002 0.000 1.045 39 Q HN -0.188 7.950 8.270 -0.009 0.126 0.511 40 G N -0.931 107.840 108.800 -0.049 0.000 2.143 40 G HA2 -0.457 nan 3.960 nan 0.000 0.249 40 G HA3 -0.457 nan 3.960 nan 0.000 0.249 40 G C -1.047 173.819 174.900 -0.057 0.000 0.981 40 G CA -0.008 45.036 45.100 -0.092 0.000 0.665 40 G HN -0.014 8.052 8.290 -0.035 0.203 0.528 41 E N 0.917 121.103 120.200 -0.023 0.000 2.214 41 E HA 0.183 nan 4.350 nan 0.000 0.274 41 E C -1.306 175.306 176.600 0.020 0.000 0.977 41 E CA -1.539 54.858 56.400 -0.004 0.000 0.827 41 E CB 2.135 31.833 29.700 -0.003 0.000 1.130 41 E HN -0.522 7.789 8.360 -0.021 0.037 0.394 42 R N 0.354 120.880 120.500 0.044 0.000 2.546 42 R HA 0.267 nan 4.340 nan 0.000 0.266 42 R C -0.440 175.913 176.300 0.089 0.000 1.086 42 R CA -1.120 55.033 56.100 0.089 0.000 1.160 42 R CB 1.417 31.779 30.300 0.104 0.000 1.138 42 R HN 0.118 8.410 8.270 0.036 0.000 0.567 43 I N 0.261 120.930 120.570 0.164 0.000 2.465 43 I HA 0.200 nan 4.170 nan 0.000 0.291 43 I C -1.475 174.774 176.117 0.219 0.000 1.014 43 I CA -0.507 60.899 61.300 0.176 0.000 1.093 43 I CB 3.013 41.158 38.000 0.243 0.000 1.267 43 I HN 0.423 8.769 8.210 0.226 0.000 0.431 44 E N 7.801 128.093 120.200 0.154 0.000 2.373 44 E HA 0.369 nan 4.350 nan 0.000 0.251 44 E C -1.197 175.483 176.600 0.133 0.000 0.923 44 E CA -0.976 55.505 56.400 0.136 0.000 0.798 44 E CB 1.653 31.403 29.700 0.084 0.000 1.303 44 E HN 0.346 8.774 8.360 0.112 0.000 0.412 45 I N 7.754 128.439 120.570 0.192 0.000 2.337 45 I HA 0.217 nan 4.170 nan 0.000 0.285 45 I C -1.005 175.218 176.117 0.178 0.000 1.041 45 I CA -2.512 58.898 61.300 0.183 0.000 1.199 45 I CB -0.385 37.751 38.000 0.226 0.000 1.370 45 I HN 0.962 9.320 8.210 0.247 0.000 0.470 46 R N 8.248 128.815 120.500 0.111 0.000 2.480 46 R HA -0.203 nan 4.340 nan 0.000 0.303 46 R C 0.907 177.270 176.300 0.105 0.000 0.985 46 R CA 1.664 57.815 56.100 0.084 0.000 1.051 46 R CB -0.816 29.517 30.300 0.056 0.000 0.935 46 R HN 0.746 9.070 8.270 0.091 0.000 0.410 47 G N 2.946 111.800 108.800 0.089 0.000 2.213 47 G HA2 -0.355 nan 3.960 nan 0.000 0.236 47 G HA3 -0.355 nan 3.960 nan 0.000 0.236 47 G C -1.279 173.718 174.900 0.162 0.000 0.991 47 G CA -0.075 45.084 45.100 0.098 0.000 0.629 47 G HN 0.482 8.808 8.290 0.060 0.000 0.517 48 F N 2.184 122.163 119.950 0.049 0.000 2.495 48 F HA 0.344 nan 4.527 nan 0.000 0.272 48 F C -1.502 174.362 175.800 0.106 0.000 0.919 48 F CA 1.037 59.099 58.000 0.103 0.000 1.178 48 F CB 3.304 42.386 39.000 0.136 0.000 1.030 48 F HN -0.057 8.338 8.300 0.273 0.069 0.777 49 G N -3.165 105.729 108.800 0.156 0.000 2.356 49 G HA2 -0.058 nan 3.960 nan 0.000 0.288 49 G HA3 -0.058 nan 3.960 nan 0.000 0.288 49 G C -3.425 171.478 174.900 0.005 0.000 1.302 49 G CA 0.165 45.164 45.100 -0.169 0.000 0.887 49 G HN -0.181 8.294 8.290 0.307 0.000 0.521 50 S N -1.816 113.727 115.700 -0.262 0.000 2.548 50 S HA 1.067 nan 4.470 nan 0.000 0.286 50 S C -1.517 173.001 174.600 -0.136 0.000 1.098 50 S CA -2.139 56.035 58.200 -0.044 0.000 0.930 50 S CB 3.184 66.371 63.200 -0.022 0.000 1.070 50 S HN 0.443 8.380 8.310 -0.623 0.000 0.480 51 F N 0.975 121.036 119.950 0.186 0.000 2.449 51 F HA 0.676 nan 4.527 nan 0.000 0.342 51 F C -0.978 174.894 175.800 0.120 0.000 1.127 51 F CA -1.207 56.901 58.000 0.179 0.000 0.975 51 F CB 2.519 41.622 39.000 0.171 0.000 1.146 51 F HN 0.757 9.187 8.300 0.406 0.113 0.444 52 S N 1.852 117.721 115.700 0.282 0.000 2.745 52 S HA 0.410 nan 4.470 nan 0.000 0.306 52 S C -1.986 172.771 174.600 0.262 0.000 1.137 52 S CA -2.077 56.275 58.200 0.254 0.000 0.900 52 S CB 3.203 66.575 63.200 0.286 0.000 1.176 52 S HN 0.901 9.359 8.310 0.246 0.000 0.520 53 L N 0.740 122.137 121.223 0.291 0.000 2.341 53 L HA 0.644 nan 4.340 nan 0.000 0.278 53 L C -0.733 176.481 176.870 0.574 0.000 1.005 53 L CA -0.990 54.053 54.840 0.339 0.000 0.818 53 L CB 2.455 44.626 42.059 0.186 0.000 1.259 53 L HN 0.135 8.523 8.230 0.263 0.000 0.418 54 H N 2.160 121.420 119.070 0.317 0.000 2.469 54 H HA 0.351 nan 4.556 nan 0.000 0.342 54 H C -1.637 173.834 175.328 0.239 0.000 1.115 54 H CA -2.068 54.127 56.048 0.245 0.000 1.204 54 H CB 3.767 33.593 29.762 0.105 0.000 1.492 54 H HN 0.769 9.330 8.280 0.470 0.000 0.499 55 Y N 3.459 123.805 120.300 0.076 0.000 2.299 55 Y HA 0.169 nan 4.550 nan 0.000 0.326 55 Y C -1.023 174.774 175.900 -0.171 0.000 1.164 55 Y CA -0.020 57.905 58.100 -0.292 0.000 1.234 55 Y CB 0.834 39.116 38.460 -0.298 0.000 1.219 55 Y HN 0.400 8.865 8.280 0.309 0.000 0.497 56 R N 6.445 126.349 120.500 -0.993 0.000 2.451 56 R HA 0.336 nan 4.340 nan 0.000 0.307 56 R C -1.757 173.894 176.300 -1.081 0.000 0.965 56 R CA -2.532 53.146 56.100 -0.704 0.000 0.865 56 R CB 2.021 32.091 30.300 -0.383 0.000 1.174 56 R HN 0.834 8.362 8.270 -1.237 0.000 0.455 57 A N 6.005 128.434 122.820 -0.651 0.000 2.425 57 A HA 0.093 nan 4.320 nan 0.000 0.242 57 A C -1.860 175.592 177.584 -0.221 0.000 1.077 57 A CA -1.941 49.900 52.037 -0.326 0.000 0.781 57 A CB -0.916 18.069 19.000 -0.025 0.000 1.020 57 A HN 0.291 8.210 8.150 -0.386 0.000 0.494 58 P HA 0.034 nan 4.420 nan 0.000 0.269 58 P C -1.417 175.852 177.300 -0.053 0.000 1.209 58 P CA 0.084 63.141 63.100 -0.071 0.000 0.776 58 P CB 0.506 32.196 31.700 -0.018 0.000 0.876 59 R N -1.826 118.645 120.500 -0.048 0.000 2.716 59 R HA 0.235 nan 4.340 nan 0.000 0.271 59 R C -1.681 174.604 176.300 -0.027 0.000 1.028 59 R CA -0.574 55.505 56.100 -0.035 0.000 0.883 59 R CB 1.525 31.799 30.300 -0.042 0.000 1.250 59 R HN 0.102 8.342 8.270 -0.050 0.000 0.465 60 T N 2.917 117.459 114.554 -0.019 0.000 2.875 60 T HA 0.390 nan 4.350 nan 0.000 0.307 60 T C -0.026 174.665 174.700 -0.015 0.000 1.013 60 T CA -0.051 62.040 62.100 -0.015 0.000 0.970 60 T CB -1.218 67.644 68.868 -0.010 0.000 0.986 60 T HN 0.227 8.456 8.240 -0.018 0.000 0.536 61 G N 4.741 113.531 108.800 -0.017 0.000 2.532 61 G HA2 0.355 nan 3.960 nan 0.000 0.291 61 G HA3 0.355 nan 3.960 nan 0.000 0.291 61 G C -1.910 172.983 174.900 -0.011 0.000 1.349 61 G CA -0.860 44.231 45.100 -0.015 0.000 1.038 61 G HN 0.594 8.874 8.290 -0.017 0.000 0.518 62 R N -3.544 116.950 120.500 -0.009 0.000 2.795 62 R HA 0.447 nan 4.340 nan 0.000 0.275 62 R C -1.257 175.040 176.300 -0.006 0.000 0.981 62 R CA -1.842 54.254 56.100 -0.007 0.000 0.917 62 R CB 3.169 33.465 30.300 -0.006 0.000 1.202 62 R HN 0.001 8.265 8.270 -0.010 0.000 0.469 63 N N 2.679 121.376 118.700 -0.004 0.000 2.406 63 N HA 0.315 nan 4.740 nan 0.000 0.251 63 N C -0.286 175.222 175.510 -0.003 0.000 1.069 63 N CA -2.795 50.254 53.050 -0.003 0.000 0.947 63 N CB 2.221 40.706 38.487 -0.002 0.000 1.111 63 N HN 0.268 8.645 8.380 -0.004 0.000 0.497 64 P HA -0.157 nan 4.420 nan 0.000 0.221 64 P C 0.311 177.611 177.300 -0.001 0.000 1.145 64 P CA 1.864 64.963 63.100 -0.002 0.000 0.795 64 P CB 0.259 31.959 31.700 -0.001 0.000 0.775 65 K N -2.448 117.952 120.400 -0.001 0.000 2.166 65 K HA -0.035 nan 4.320 nan 0.000 0.201 65 K C 1.331 177.930 176.600 -0.001 0.000 1.052 65 K CA 1.630 57.917 56.287 -0.001 0.000 0.969 65 K CB 0.817 33.317 32.500 -0.000 0.000 0.761 65 K HN 0.173 8.702 8.250 -0.001 -0.280 0.459 66 T N -7.515 107.038 114.554 -0.001 0.000 3.023 66 T HA 0.252 nan 4.350 nan 0.000 0.249 66 T C 1.624 176.323 174.700 -0.001 0.000 1.050 66 T CA -0.051 62.048 62.100 -0.001 0.000 1.088 66 T CB 2.029 70.897 68.868 -0.001 0.000 0.946 66 T HN -0.534 7.932 8.240 -0.001 -0.227 0.480 67 G N 2.984 111.783 108.800 -0.002 0.000 2.217 67 G HA2 -0.416 nan 3.960 nan 0.000 0.246 67 G HA3 -0.416 nan 3.960 nan 0.000 0.246 67 G C -1.188 173.711 174.900 -0.002 0.000 0.990 67 G CA -0.090 45.009 45.100 -0.002 0.000 0.627 67 G HN 0.399 8.688 8.290 -0.002 0.000 0.522 68 D N 1.609 122.007 120.400 -0.002 0.000 2.449 68 D HA -0.090 nan 4.640 nan 0.000 0.236 68 D C -0.414 175.884 176.300 -0.003 0.000 1.149 68 D CA 1.239 55.238 54.000 -0.002 0.000 0.878 68 D CB 0.651 41.450 40.800 -0.002 0.000 1.198 68 D HN -0.558 7.737 8.370 -0.002 0.074 0.446 69 K N 0.108 120.506 120.400 -0.003 0.000 2.219 69 K HA 0.309 nan 4.320 nan 0.000 0.258 69 K C -0.557 176.040 176.600 -0.005 0.000 1.008 69 K CA 0.255 56.539 56.287 -0.004 0.000 0.928 69 K CB 0.843 33.340 32.500 -0.004 0.000 0.983 69 K HN -0.007 8.241 8.250 -0.003 0.000 0.484 70 V N 2.573 122.483 119.914 -0.006 0.000 2.777 70 V HA 0.285 nan 4.120 nan 0.000 0.306 70 V C -1.906 174.183 176.094 -0.009 0.000 1.112 70 V CA -1.796 60.500 62.300 -0.007 0.000 0.917 70 V CB 3.995 35.814 31.823 -0.007 0.000 1.018 70 V HN 0.729 8.821 8.190 -0.008 0.093 0.426 71 E N 6.697 126.893 120.200 -0.008 0.000 2.180 71 E HA 0.445 nan 4.350 nan 0.000 0.283 71 E C -0.772 175.821 176.600 -0.012 0.000 1.061 71 E CA -0.893 55.501 56.400 -0.009 0.000 0.861 71 E CB -0.136 29.561 29.700 -0.005 0.000 1.056 71 E HN 0.217 8.574 8.360 -0.006 0.000 0.407 72 L N 6.597 127.808 121.223 -0.020 0.000 2.282 72 L HA 0.254 nan 4.340 nan 0.000 0.288 72 L C -0.231 176.618 176.870 -0.035 0.000 1.033 72 L CA -0.960 53.863 54.840 -0.028 0.000 0.807 72 L CB 1.017 43.053 42.059 -0.039 0.000 1.209 72 L HN 0.777 8.994 8.230 -0.022 0.000 0.423 73 E N 5.026 125.208 120.200 -0.030 0.000 2.390 73 E HA -0.086 nan 4.350 nan 0.000 0.261 73 E C 0.097 176.656 176.600 -0.069 0.000 1.076 73 E CA -0.065 56.318 56.400 -0.027 0.000 0.905 73 E CB 0.768 30.464 29.700 -0.006 0.000 0.984 73 E HN 0.338 8.684 8.360 -0.023 0.000 0.427 74 G N -1.480 107.280 108.800 -0.066 0.000 2.544 74 G HA2 -0.021 nan 3.960 nan 0.000 0.242 74 G HA3 -0.021 nan 3.960 nan 0.000 0.242 74 G C -1.730 173.059 174.900 -0.186 0.000 1.247 74 G CA -0.224 44.764 45.100 -0.186 0.000 0.840 74 G HN -0.052 8.228 8.290 -0.017 0.000 0.578 75 K N -0.462 119.699 120.400 -0.398 0.000 2.580 75 K HA 0.181 nan 4.320 nan 0.000 0.288 75 K C -2.797 173.565 176.600 -0.397 0.000 1.041 75 K CA -1.095 55.060 56.287 -0.220 0.000 0.855 75 K CB 2.585 35.029 32.500 -0.093 0.000 1.543 75 K HN 0.494 8.306 8.250 -0.731 0.000 0.388 76 Y N -1.684 118.647 120.300 0.052 0.000 2.429 76 Y HA 0.712 nan 4.550 nan 0.000 0.342 76 Y C -0.841 175.103 175.900 0.074 0.000 1.004 76 Y CA -0.541 57.618 58.100 0.098 0.000 1.075 76 Y CB 2.141 40.684 38.460 0.139 0.000 1.214 76 Y HN -0.236 8.157 8.280 0.189 0.000 0.455 77 V N -1.261 118.799 119.914 0.243 0.000 2.823 77 V HA 0.710 nan 4.120 nan 0.000 0.312 77 V C -3.077 173.130 176.094 0.188 0.000 1.072 77 V CA -4.511 57.888 62.300 0.166 0.000 0.937 77 V CB 2.651 34.539 31.823 0.108 0.000 1.013 77 V HN 0.924 9.185 8.190 0.297 0.107 0.430 78 P HA 0.517 nan 4.420 nan 0.000 0.279 78 P C -2.035 175.356 177.300 0.152 0.000 1.239 78 P CA -0.230 62.970 63.100 0.167 0.000 0.789 78 P CB 0.603 32.394 31.700 0.152 0.000 0.933 79 H N 4.859 123.932 119.070 0.005 0.000 2.782 79 H HA 0.255 nan 4.556 nan 0.000 0.347 79 H C -2.165 173.175 175.328 0.020 0.000 1.038 79 H CA -1.026 54.944 56.048 -0.130 0.000 1.255 79 H CB 3.582 32.927 29.762 -0.695 0.000 1.623 79 H HN 0.838 9.234 8.280 0.193 0.000 0.525 80 F N 6.118 125.605 119.950 -0.773 0.000 2.421 80 F HA 0.503 nan 4.527 nan 0.000 0.337 80 F C -1.751 173.504 175.800 -0.909 0.000 1.105 80 F CA -1.987 55.517 58.000 -0.827 0.000 1.049 80 F CB 1.907 40.498 39.000 -0.682 0.000 1.139 80 F HN 0.144 8.207 8.300 -0.395 0.000 0.479 81 K N 7.468 127.024 120.400 -1.406 0.000 2.559 81 K HA 0.520 nan 4.320 nan 0.000 0.249 81 K C -2.632 173.174 176.600 -1.324 0.000 0.958 81 K CA -3.818 51.867 56.287 -1.004 0.000 0.901 81 K CB 2.183 34.427 32.500 -0.426 0.000 1.124 81 K HN 0.788 8.240 8.250 -1.329 0.000 0.437 82 P HA -0.083 nan 4.420 nan 0.000 0.264 82 P C -1.149 175.870 177.300 -0.469 0.000 1.193 82 P CA 0.155 62.761 63.100 -0.824 0.000 0.763 82 P CB 0.401 31.841 31.700 -0.433 0.000 0.810 83 G N 2.546 111.135 108.800 -0.351 0.000 2.562 83 G HA2 0.015 nan 3.960 nan 0.000 0.275 83 G HA3 0.015 nan 3.960 nan 0.000 0.275 83 G C -0.007 174.818 174.900 -0.126 0.000 1.196 83 G CA -1.423 43.566 45.100 -0.185 0.000 0.908 83 G HN 0.057 8.001 8.290 -0.390 0.112 0.524 84 K N 1.138 121.491 120.400 -0.078 0.000 2.015 84 K HA -0.451 nan 4.320 nan 0.000 0.216 84 K C 2.043 178.620 176.600 -0.039 0.000 1.052 84 K CA 4.107 60.362 56.287 -0.053 0.000 0.937 84 K CB -0.090 32.390 32.500 -0.033 0.000 0.719 84 K HN 0.291 8.499 8.250 -0.070 0.000 0.446 85 E N -1.719 118.469 120.200 -0.020 0.000 2.058 85 E HA -0.293 nan 4.350 nan 0.000 0.194 85 E C 2.182 178.775 176.600 -0.012 0.000 0.997 85 E CA 3.154 59.553 56.400 -0.002 0.000 0.801 85 E CB -0.552 29.164 29.700 0.027 0.000 0.746 85 E HN 0.122 8.474 8.360 -0.013 0.000 0.450 86 L N -1.113 120.088 121.223 -0.036 0.000 2.046 86 L HA -0.294 nan 4.340 nan 0.000 0.208 86 L C 1.981 178.810 176.870 -0.068 0.000 1.077 86 L CA 2.579 57.380 54.840 -0.064 0.000 0.747 86 L CB -0.583 41.377 42.059 -0.164 0.000 0.896 86 L HN -0.716 7.489 8.230 -0.042 0.000 0.432 87 R N -0.796 119.653 120.500 -0.084 0.000 2.080 87 R HA -0.477 nan 4.340 nan 0.000 0.236 87 R C 2.170 178.444 176.300 -0.043 0.000 1.137 87 R CA 4.259 60.316 56.100 -0.072 0.000 0.943 87 R CB -0.495 29.758 30.300 -0.079 0.000 0.846 87 R HN 0.373 8.582 8.270 -0.101 0.000 0.431 88 D N -0.834 119.546 120.400 -0.033 0.000 2.104 88 D HA -0.206 nan 4.640 nan 0.000 0.194 88 D C 2.452 178.745 176.300 -0.012 0.000 0.994 88 D CA 2.692 56.680 54.000 -0.020 0.000 0.830 88 D CB -0.478 40.314 40.800 -0.014 0.000 0.959 88 D HN -0.145 8.202 8.370 -0.038 0.000 0.452 89 R N -1.572 118.923 120.500 -0.008 0.000 2.115 89 R HA -0.185 nan 4.340 nan 0.000 0.230 89 R C 1.941 178.241 176.300 -0.001 0.000 1.111 89 R CA 1.963 58.064 56.100 0.001 0.000 0.976 89 R CB 0.134 30.442 30.300 0.012 0.000 0.870 89 R HN -0.087 8.177 8.270 -0.010 0.000 0.445 90 A N -0.912 121.902 122.820 -0.010 0.000 1.872 90 A HA -0.079 nan 4.320 nan 0.000 0.214 90 A C 0.347 177.925 177.584 -0.009 0.000 1.187 90 A CA 1.109 53.140 52.037 -0.010 0.000 0.614 90 A CB 0.202 19.191 19.000 -0.019 0.000 0.826 90 A HN 0.006 8.145 8.150 -0.018 0.000 0.442 91 N N -0.001 118.691 118.700 -0.014 0.000 2.423 91 N HA -0.203 nan 4.740 nan 0.000 0.275 91 N C 0.686 176.192 175.510 -0.007 0.000 1.283 91 N CA 0.360 53.403 53.050 -0.012 0.000 0.932 91 N CB -0.227 38.250 38.487 -0.016 0.000 1.185 91 N HN -0.387 7.982 8.380 -0.019 0.000 0.483 92 I N 0.803 121.370 120.570 -0.004 0.000 2.716 92 I HA -0.007 nan 4.170 nan 0.000 0.259 92 I C -0.300 175.815 176.117 -0.003 0.000 1.172 92 I CA 0.303 61.602 61.300 -0.002 0.000 1.478 92 I CB -0.055 37.945 38.000 -0.000 0.000 1.104 92 I HN 0.086 8.293 8.210 -0.005 0.000 0.439 93 Y N 0.837 121.135 120.300 -0.004 0.000 2.301 93 Y HA 0.153 nan 4.550 nan 0.000 0.328 93 Y C 0.822 176.720 175.900 -0.005 0.000 1.242 93 Y CA -1.237 56.861 58.100 -0.004 0.000 1.323 93 Y CB 0.117 38.575 38.460 -0.004 0.000 1.266 93 Y HN -0.773 7.621 8.280 -0.005 -0.117 0.527 94 G N 0.000 108.798 108.800 -0.004 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 nan 3.960 nan 0.000 0.244 94 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 94 G HN 0.000 8.288 8.290 -0.003 0.000 0.925