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 2oeq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEPLHALARQ LEQAIRASEP FQQLKRAYED VRRDETAYRX FANVRDIQLR DATA SEQUENCE LHEKQXRGAA ILPDEIEQAQ KAXALAQQNE KLARLXALEQ QXSITIAEVQ DATA SEQUENCE QIAXKPLEEL HRSFXEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 E N 6.882 127.114 120.200 0.054 0.000 2.328 3 E HA 0.254 4.604 4.350 -0.000 0.000 0.265 3 E C -1.185 175.470 176.600 0.091 0.000 1.057 3 E CA -0.926 55.530 56.400 0.093 0.000 0.916 3 E CB 0.724 30.537 29.700 0.187 0.000 0.993 3 E HN 0.309 nan 8.360 nan 0.000 0.446 4 P HA -0.278 nan 4.420 nan 0.000 0.217 4 P C 1.222 178.539 177.300 0.027 0.000 1.158 4 P CA 1.604 64.724 63.100 0.032 0.000 0.887 4 P CB 0.097 31.807 31.700 0.016 0.000 0.792 5 L N -1.623 119.607 121.223 0.013 0.000 2.017 5 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 5 L C 3.056 179.894 176.870 -0.053 0.000 1.073 5 L CA 1.548 56.366 54.840 -0.037 0.000 0.745 5 L CB -1.404 40.609 42.059 -0.077 0.000 0.894 5 L HN 0.080 nan 8.230 nan 0.000 0.432 6 H N 0.087 119.152 119.070 -0.008 0.000 2.289 6 H HA -0.204 4.351 4.556 -0.000 0.000 0.296 6 H C 2.262 177.582 175.328 -0.012 0.000 1.091 6 H CA 1.911 57.953 56.048 -0.009 0.000 1.274 6 H CB -0.034 29.724 29.762 -0.007 0.000 1.364 6 H HN 0.379 nan 8.280 nan 0.000 0.490 7 A N 0.991 123.883 122.820 0.120 0.000 1.883 7 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 7 A C 2.830 180.429 177.584 0.024 0.000 1.186 7 A CA 1.291 53.363 52.037 0.058 0.000 0.624 7 A CB -0.960 18.064 19.000 0.040 0.000 0.822 7 A HN 0.319 nan 8.150 nan 0.000 0.444 8 L N -0.841 120.388 121.223 0.010 0.000 2.079 8 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 8 L C 3.078 179.938 176.870 -0.017 0.000 1.081 8 L CA 1.131 55.966 54.840 -0.009 0.000 0.752 8 L CB -0.512 41.536 42.059 -0.018 0.000 0.896 8 L HN 0.468 nan 8.230 nan 0.000 0.433 9 A N -0.245 122.561 122.820 -0.023 0.000 1.898 9 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 9 A C 2.380 179.954 177.584 -0.016 0.000 1.181 9 A CA 1.099 53.117 52.037 -0.032 0.000 0.620 9 A CB -0.372 18.593 19.000 -0.058 0.000 0.819 9 A HN 0.285 nan 8.150 nan 0.000 0.442 10 R N -0.934 119.570 120.500 0.006 0.000 2.096 10 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 10 R C 2.361 178.650 176.300 -0.018 0.000 1.127 10 R CA 1.529 57.630 56.100 0.002 0.000 0.968 10 R CB -0.330 29.980 30.300 0.017 0.000 0.861 10 R HN 0.624 nan 8.270 nan 0.000 0.440 11 Q N 1.350 121.141 119.800 -0.015 0.000 2.030 11 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 11 Q C 2.014 177.994 176.000 -0.034 0.000 0.986 11 Q CA 1.408 57.198 55.803 -0.022 0.000 0.843 11 Q CB -0.489 28.240 28.738 -0.016 0.000 0.904 11 Q HN 0.219 nan 8.270 nan 0.000 0.420 12 L N 0.783 121.986 121.223 -0.035 0.000 2.043 12 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 12 L C 2.230 179.062 176.870 -0.064 0.000 1.075 12 L CA 2.342 57.156 54.840 -0.043 0.000 0.752 12 L CB -0.694 41.341 42.059 -0.039 0.000 0.891 12 L HN 0.444 nan 8.230 nan 0.000 0.432 13 E N -0.993 119.167 120.200 -0.067 0.000 2.021 13 E HA -0.337 4.013 4.350 -0.000 0.000 0.200 13 E C 2.209 178.728 176.600 -0.135 0.000 1.015 13 E CA 1.714 58.054 56.400 -0.100 0.000 0.824 13 E CB -0.158 29.495 29.700 -0.077 0.000 0.762 13 E HN 0.499 nan 8.360 nan 0.000 0.454 14 Q N 0.071 119.812 119.800 -0.099 0.000 2.197 14 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 14 Q C 1.753 177.691 176.000 -0.103 0.000 0.984 14 Q CA 1.816 57.559 55.803 -0.100 0.000 0.869 14 Q CB -0.430 28.272 28.738 -0.060 0.000 0.906 14 Q HN 0.405 nan 8.270 nan 0.000 0.426 15 A N -0.130 122.640 122.820 -0.083 0.000 1.898 15 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 15 A C 2.037 179.567 177.584 -0.089 0.000 1.181 15 A CA 1.287 53.285 52.037 -0.065 0.000 0.620 15 A CB -0.635 18.338 19.000 -0.045 0.000 0.819 15 A HN 0.407 nan 8.150 nan 0.000 0.442 16 I N -0.758 119.734 120.570 -0.129 0.000 2.163 16 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 16 I C 2.771 178.698 176.117 -0.317 0.000 1.085 16 I CA 1.384 62.582 61.300 -0.169 0.000 1.347 16 I CB -0.546 37.336 38.000 -0.198 0.000 1.044 16 I HN 0.321 nan 8.210 nan 0.000 0.408 17 R N 1.011 121.225 120.500 -0.476 0.000 2.094 17 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 17 R C 2.319 178.528 176.300 -0.151 0.000 1.137 17 R CA 1.805 57.524 56.100 -0.634 0.000 0.943 17 R CB -0.627 29.424 30.300 -0.415 0.000 0.850 17 R HN 0.388 nan 8.270 nan 0.000 0.433 18 A N 1.486 124.257 122.820 -0.081 0.000 2.119 18 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 18 A C 1.274 178.880 177.584 0.038 0.000 1.153 18 A CA 0.598 52.637 52.037 0.004 0.000 0.692 18 A CB -0.320 18.674 19.000 -0.011 0.000 0.799 18 A HN 0.455 nan 8.150 nan 0.000 0.458 19 S N -0.622 115.097 115.700 0.031 0.000 2.580 19 S HA -0.007 4.463 4.470 -0.000 0.000 0.261 19 S C 0.904 175.564 174.600 0.100 0.000 1.366 19 S CA 0.529 58.763 58.200 0.057 0.000 0.996 19 S CB 0.643 63.876 63.200 0.055 0.000 0.902 19 S HN 0.493 nan 8.310 nan 0.000 0.566 20 E N 1.011 121.256 120.200 0.076 0.000 2.051 20 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 20 E C -0.638 176.014 176.600 0.087 0.000 0.979 20 E CA 0.767 57.210 56.400 0.072 0.000 0.803 20 E CB -0.845 28.882 29.700 0.045 0.000 0.761 20 E HN 0.684 nan 8.360 nan 0.000 0.451 21 P HA -0.175 nan 4.420 nan 0.000 0.220 21 P C 1.270 178.646 177.300 0.127 0.000 1.148 21 P CA 1.072 64.227 63.100 0.091 0.000 0.803 21 P CB -0.182 31.570 31.700 0.087 0.000 0.782 22 F N 1.297 121.260 119.950 0.022 0.000 2.098 22 F HA -0.140 4.387 4.527 0.000 0.000 0.294 22 F C 2.563 178.380 175.800 0.029 0.000 1.107 22 F CA 1.324 59.339 58.000 0.025 0.000 1.234 22 F CB -0.454 38.553 39.000 0.013 0.000 1.002 22 F HN -0.234 nan 8.300 nan 0.000 0.472 23 Q N 0.293 120.178 119.800 0.142 0.000 2.135 23 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 23 Q C 2.108 178.096 176.000 -0.019 0.000 0.981 23 Q CA 1.378 57.206 55.803 0.042 0.000 0.856 23 Q CB -0.657 28.129 28.738 0.081 0.000 0.902 23 Q HN 0.559 nan 8.270 nan 0.000 0.425 24 Q N 0.395 120.195 119.800 -0.000 0.000 2.030 24 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 24 Q C 2.283 178.258 176.000 -0.040 0.000 0.986 24 Q CA 0.887 56.683 55.803 -0.012 0.000 0.843 24 Q CB -0.617 28.122 28.738 0.002 0.000 0.904 24 Q HN 0.268 nan 8.270 nan 0.000 0.420 25 L N 1.548 122.729 121.223 -0.071 0.000 1.989 25 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 25 L C 2.453 179.297 176.870 -0.043 0.000 1.071 25 L CA 2.061 56.860 54.840 -0.068 0.000 0.749 25 L CB -0.698 41.281 42.059 -0.133 0.000 0.890 25 L HN 0.166 nan 8.230 nan 0.000 0.431 26 K N -0.826 119.425 120.400 -0.247 0.000 2.044 26 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 26 K C 2.308 178.887 176.600 -0.036 0.000 1.049 26 K CA 1.908 58.074 56.287 -0.202 0.000 0.927 26 K CB -0.176 32.178 32.500 -0.243 0.000 0.713 26 K HN 0.281 nan 8.250 nan 0.000 0.443 27 R N -0.297 120.182 120.500 -0.035 0.000 2.115 27 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 27 R C 2.354 178.645 176.300 -0.014 0.000 1.111 27 R CA 0.985 57.076 56.100 -0.016 0.000 0.976 27 R CB -0.240 30.049 30.300 -0.017 0.000 0.870 27 R HN 0.293 nan 8.270 nan 0.000 0.445 28 A N 0.342 123.150 122.820 -0.021 0.000 1.877 28 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 28 A C 1.774 179.293 177.584 -0.109 0.000 1.186 28 A CA 1.224 53.217 52.037 -0.074 0.000 0.620 28 A CB -0.739 18.198 19.000 -0.106 0.000 0.822 28 A HN 0.297 nan 8.150 nan 0.000 0.443 29 Y N -0.302 119.904 120.300 -0.156 0.000 2.097 29 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 29 Y C 2.590 178.398 175.900 -0.154 0.000 1.152 29 Y CA 2.020 60.007 58.100 -0.189 0.000 1.136 29 Y CB -0.451 37.917 38.460 -0.152 0.000 0.975 29 Y HN 0.323 nan 8.280 nan 0.000 0.498 30 E N 0.321 120.559 120.200 0.064 0.000 2.136 30 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 30 E C 1.666 178.253 176.600 -0.022 0.000 1.019 30 E CA 1.780 58.186 56.400 0.010 0.000 0.819 30 E CB -0.361 29.338 29.700 -0.002 0.000 0.739 30 E HN 0.402 nan 8.360 nan 0.000 0.458 31 D N -0.907 119.468 120.400 -0.043 0.000 2.096 31 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 31 D C 1.939 178.202 176.300 -0.061 0.000 0.980 31 D CA 1.530 55.498 54.000 -0.053 0.000 0.860 31 D CB -0.855 39.905 40.800 -0.066 0.000 1.005 31 D HN 0.144 nan 8.370 nan 0.000 0.449 32 V N 0.934 120.775 119.914 -0.121 0.000 2.909 32 V HA -0.236 3.884 4.120 -0.000 0.000 0.265 32 V C 2.013 178.096 176.094 -0.018 0.000 1.128 32 V CA 2.132 64.346 62.300 -0.143 0.000 1.149 32 V CB -0.360 31.251 31.823 -0.353 0.000 0.725 32 V HN 0.156 nan 8.190 nan 0.000 0.511 33 R N -0.456 120.045 120.500 0.003 0.000 2.223 33 R HA 0.142 4.482 4.340 -0.000 0.000 0.198 33 R C 2.195 178.460 176.300 -0.057 0.000 0.984 33 R CA 0.690 56.848 56.100 0.098 0.000 1.018 33 R CB -0.030 30.295 30.300 0.041 0.000 0.945 33 R HN 0.492 nan 8.270 nan 0.000 0.479 34 R N -0.311 120.168 120.500 -0.035 0.000 2.362 34 R HA 0.091 4.431 4.340 -0.000 0.000 0.227 34 R C -0.497 175.790 176.300 -0.021 0.000 0.905 34 R CA -0.011 56.058 56.100 -0.052 0.000 1.067 34 R CB 0.431 30.706 30.300 -0.042 0.000 1.078 34 R HN 0.035 nan 8.270 nan 0.000 0.516 35 D N 1.320 121.729 120.400 0.014 0.000 2.428 35 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 35 D C 0.746 177.089 176.300 0.072 0.000 1.123 35 D CA -0.143 53.874 54.000 0.028 0.000 0.869 35 D CB 1.113 41.925 40.800 0.019 0.000 1.032 35 D HN 0.027 nan 8.370 nan 0.000 0.506 36 E N 1.851 122.083 120.200 0.053 0.000 2.187 36 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 36 E C 0.934 177.602 176.600 0.112 0.000 1.004 36 E CA 1.896 58.346 56.400 0.084 0.000 0.813 36 E CB 0.383 30.110 29.700 0.046 0.000 0.736 36 E HN 0.604 nan 8.360 nan 0.000 0.468 37 T N -0.034 114.564 114.554 0.075 0.000 2.639 37 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 37 T C 2.033 176.776 174.700 0.071 0.000 1.053 37 T CA 1.190 63.328 62.100 0.062 0.000 1.158 37 T CB -0.521 68.368 68.868 0.035 0.000 0.863 37 T HN 0.294 nan 8.240 nan 0.000 0.413 38 A N 0.187 123.044 122.820 0.063 0.000 2.067 38 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 38 A C 2.112 179.747 177.584 0.086 0.000 1.158 38 A CA 1.118 53.184 52.037 0.048 0.000 0.661 38 A CB -0.999 18.004 19.000 0.006 0.000 0.801 38 A HN 0.580 nan 8.150 nan 0.000 0.452 39 Y N 0.192 120.517 120.300 0.041 0.000 2.263 39 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 39 Y C 1.544 177.541 175.900 0.161 0.000 1.130 39 Y CA 0.884 59.046 58.100 0.103 0.000 1.179 39 Y CB -0.118 38.380 38.460 0.064 0.000 0.998 39 Y HN 0.207 nan 8.280 nan 0.000 0.532 43 A N 1.294 123.851 122.820 -0.438 0.000 1.884 43 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 43 A C 1.874 179.293 177.584 -0.276 0.000 1.197 43 A CA 2.711 54.484 52.037 -0.439 0.000 0.637 43 A CB -1.515 17.288 19.000 -0.327 0.000 0.827 43 A HN 0.696 nan 8.150 nan 0.000 0.450 44 N N 0.005 118.601 118.700 -0.173 0.000 2.060 44 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 44 N C 1.377 176.807 175.510 -0.134 0.000 1.028 44 N CA 2.363 55.347 53.050 -0.111 0.000 0.861 44 N CB -0.584 37.863 38.487 -0.067 0.000 1.029 44 N HN 0.177 nan 8.380 nan 0.000 0.428 45 V N 0.699 120.512 119.914 -0.168 0.000 2.490 45 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 45 V C 2.615 178.581 176.094 -0.213 0.000 1.061 45 V CA 1.815 64.016 62.300 -0.165 0.000 1.064 45 V CB -0.707 31.026 31.823 -0.150 0.000 0.670 45 V HN 0.422 nan 8.190 nan 0.000 0.461 46 R N 0.238 120.541 120.500 -0.328 0.000 2.062 46 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 46 R C 2.059 178.256 176.300 -0.172 0.000 1.136 46 R CA 2.091 58.005 56.100 -0.310 0.000 0.948 46 R CB -0.407 29.634 30.300 -0.432 0.000 0.845 46 R HN 0.507 nan 8.270 nan 0.000 0.430 47 D N 0.853 121.167 120.400 -0.144 0.000 2.097 47 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 47 D C 1.922 178.188 176.300 -0.057 0.000 0.989 47 D CA 1.283 55.235 54.000 -0.080 0.000 0.827 47 D CB -0.347 40.416 40.800 -0.062 0.000 0.966 47 D HN 0.276 nan 8.370 nan 0.000 0.456 48 I N 1.069 121.601 120.570 -0.062 0.000 2.208 48 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 48 I C 2.078 178.176 176.117 -0.032 0.000 1.097 48 I CA 1.636 62.911 61.300 -0.041 0.000 1.363 48 I CB -0.341 37.633 38.000 -0.043 0.000 1.051 48 I HN -0.058 nan 8.210 nan 0.000 0.413 49 Q N -0.313 119.457 119.800 -0.049 0.000 2.245 49 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 49 Q C 2.320 178.314 176.000 -0.011 0.000 0.955 49 Q CA 1.022 56.803 55.803 -0.037 0.000 0.870 49 Q CB 0.005 28.701 28.738 -0.070 0.000 0.945 49 Q HN 0.595 nan 8.270 nan 0.000 0.461 50 L N -0.028 121.181 121.223 -0.022 0.000 2.240 50 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 50 L C 2.207 179.108 176.870 0.052 0.000 1.106 50 L CA 0.752 55.600 54.840 0.013 0.000 0.793 50 L CB 0.028 42.077 42.059 -0.017 0.000 0.927 50 L HN 0.151 nan 8.230 nan 0.000 0.446 51 R N -0.639 119.874 120.500 0.023 0.000 2.066 51 R HA -0.048 4.291 4.340 -0.000 0.000 0.224 51 R C 2.201 178.517 176.300 0.027 0.000 1.122 51 R CA 0.804 56.915 56.100 0.019 0.000 0.974 51 R CB -0.238 30.063 30.300 0.002 0.000 0.871 51 R HN 0.280 nan 8.270 nan 0.000 0.435 52 L N 0.092 121.333 121.223 0.030 0.000 2.081 52 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 52 L C 2.561 179.468 176.870 0.061 0.000 1.080 52 L CA 1.449 56.308 54.840 0.032 0.000 0.754 52 L CB -0.549 41.526 42.059 0.028 0.000 0.893 52 L HN 0.296 nan 8.230 nan 0.000 0.433 53 H N 0.698 119.758 119.070 -0.017 0.000 2.253 53 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 53 H C 2.086 177.409 175.328 -0.009 0.000 1.074 53 H CA 2.029 58.070 56.048 -0.012 0.000 1.263 53 H CB -0.014 29.741 29.762 -0.013 0.000 1.363 53 H HN 0.266 nan 8.280 nan 0.000 0.489 54 E N 0.034 120.164 120.200 -0.115 0.000 2.333 54 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 54 E C 2.014 178.545 176.600 -0.114 0.000 1.007 54 E CA 0.753 57.054 56.400 -0.166 0.000 0.845 54 E CB 0.013 29.680 29.700 -0.054 0.000 0.766 54 E HN 0.483 nan 8.360 nan 0.000 0.507 55 K N 1.001 121.360 120.400 -0.069 0.000 2.296 55 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 55 K C 1.353 177.918 176.600 -0.058 0.000 1.048 55 K CA 0.237 56.495 56.287 -0.048 0.000 0.966 55 K CB 0.299 32.785 32.500 -0.023 0.000 0.754 55 K HN -0.010 nan 8.250 nan 0.000 0.466 59 G N 1.013 109.786 108.800 -0.045 0.000 2.344 59 G HA2 0.075 4.035 3.960 -0.000 0.000 0.204 59 G HA3 0.075 4.035 3.960 -0.000 0.000 0.204 59 G C 0.012 174.897 174.900 -0.025 0.000 0.347 59 G CA 0.383 45.463 45.100 -0.033 0.000 1.000 59 G HN 0.843 nan 8.290 nan 0.000 0.408 60 A N 2.552 125.358 122.820 -0.023 0.000 2.422 60 A HA 1.048 5.368 4.320 -0.000 0.000 0.302 60 A C 0.499 178.075 177.584 -0.013 0.000 1.041 60 A CA 0.358 52.385 52.037 -0.017 0.000 0.708 60 A CB 1.392 20.381 19.000 -0.018 0.000 1.257 60 A HN 2.565 nan 8.150 nan 0.000 0.414 61 A N 1.533 124.348 122.820 -0.010 0.000 2.587 61 A HA 0.432 4.752 4.320 -0.000 0.000 0.233 61 A C -0.048 177.532 177.584 -0.007 0.000 1.049 61 A CA 0.664 52.696 52.037 -0.008 0.000 0.754 61 A CB -0.433 18.563 19.000 -0.006 0.000 0.977 61 A HN 0.869 nan 8.150 nan 0.000 0.509 62 I N 4.148 124.715 120.570 -0.005 0.000 2.521 62 I HA 0.187 4.357 4.170 -0.000 0.000 0.277 62 I C 0.310 176.425 176.117 -0.003 0.000 1.054 62 I CA -0.491 60.806 61.300 -0.004 0.000 1.117 62 I CB 0.739 38.738 38.000 -0.003 0.000 1.217 62 I HN 0.748 nan 8.210 nan 0.000 0.469 63 L N 4.287 125.507 121.223 -0.004 0.000 2.428 63 L HA 0.204 4.544 4.340 -0.000 0.000 0.266 63 L C -1.731 175.138 176.870 -0.003 0.000 1.269 63 L CA -0.802 54.036 54.840 -0.003 0.000 0.821 63 L CB -0.621 41.436 42.059 -0.003 0.000 1.095 63 L HN 0.194 nan 8.230 nan 0.000 0.559 64 P HA -0.108 nan 4.420 nan 0.000 0.212 64 P C 0.924 178.221 177.300 -0.004 0.000 1.180 64 P CA 1.391 64.489 63.100 -0.003 0.000 0.906 64 P CB -0.051 31.647 31.700 -0.003 0.000 0.782 65 D N 0.302 120.699 120.400 -0.004 0.000 2.191 65 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 65 D C 1.735 178.032 176.300 -0.005 0.000 1.007 65 D CA 1.392 55.389 54.000 -0.004 0.000 0.865 65 D CB -0.843 39.955 40.800 -0.004 0.000 0.929 65 D HN 0.366 nan 8.370 nan 0.000 0.447 66 E N -0.319 119.878 120.200 -0.005 0.000 2.130 66 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 66 E C 2.069 178.665 176.600 -0.006 0.000 0.998 66 E CA 0.629 57.026 56.400 -0.006 0.000 0.806 66 E CB 0.077 29.774 29.700 -0.004 0.000 0.738 66 E HN 0.277 nan 8.360 nan 0.000 0.459 67 I N 0.875 121.442 120.570 -0.005 0.000 2.703 67 I HA -0.111 4.059 4.170 -0.000 0.000 0.259 67 I C 1.939 178.052 176.117 -0.007 0.000 1.151 67 I CA 1.038 62.335 61.300 -0.005 0.000 1.470 67 I CB -0.864 37.134 38.000 -0.003 0.000 1.112 67 I HN 0.095 nan 8.210 nan 0.000 0.437 68 E N 0.548 120.745 120.200 -0.006 0.000 2.107 68 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 68 E C 1.987 178.581 176.600 -0.008 0.000 0.982 68 E CA 0.816 57.212 56.400 -0.007 0.000 0.809 68 E CB -0.194 29.503 29.700 -0.005 0.000 0.756 68 E HN 0.539 nan 8.360 nan 0.000 0.459 69 Q N 1.344 121.138 119.800 -0.009 0.000 2.030 69 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 69 Q C 2.201 178.192 176.000 -0.014 0.000 0.986 69 Q CA 1.816 57.613 55.803 -0.011 0.000 0.843 69 Q CB -0.198 28.534 28.738 -0.011 0.000 0.904 69 Q HN 0.222 nan 8.270 nan 0.000 0.420 70 A N 0.279 123.090 122.820 -0.015 0.000 1.877 70 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 70 A C 2.041 179.614 177.584 -0.019 0.000 1.186 70 A CA 1.641 53.667 52.037 -0.020 0.000 0.620 70 A CB -0.773 18.216 19.000 -0.017 0.000 0.822 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 Q N -0.209 119.582 119.800 -0.014 0.000 2.096 71 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 71 Q C 2.082 178.075 176.000 -0.013 0.000 0.982 71 Q CA 2.318 58.114 55.803 -0.012 0.000 0.850 71 Q CB -0.247 28.486 28.738 -0.009 0.000 0.901 71 Q HN 0.727 nan 8.270 nan 0.000 0.422 72 K N -0.823 119.570 120.400 -0.012 0.000 2.031 72 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 72 K C 0.717 177.309 176.600 -0.014 0.000 1.049 72 K CA 0.662 56.942 56.287 -0.011 0.000 0.939 72 K CB -0.185 32.309 32.500 -0.010 0.000 0.717 72 K HN 0.222 nan 8.250 nan 0.000 0.438 76 L N 0.913 122.131 121.223 -0.009 0.000 2.201 76 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 76 L C 2.826 179.693 176.870 -0.006 0.000 1.105 76 L CA 1.568 56.404 54.840 -0.007 0.000 0.775 76 L CB -0.132 41.923 42.059 -0.007 0.000 0.913 76 L HN 0.572 nan 8.230 nan 0.000 0.440 77 A N -1.020 121.796 122.820 -0.007 0.000 1.968 77 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 77 A C 2.194 179.776 177.584 -0.004 0.000 1.169 77 A CA 1.430 53.466 52.037 -0.001 0.000 0.638 77 A CB -0.367 18.633 19.000 -0.000 0.000 0.812 77 A HN 0.397 nan 8.150 nan 0.000 0.446 78 Q N -0.334 119.462 119.800 -0.007 0.000 2.224 78 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 78 Q C 2.043 178.037 176.000 -0.010 0.000 0.970 78 Q CA 1.733 57.530 55.803 -0.010 0.000 0.865 78 Q CB -0.294 28.438 28.738 -0.010 0.000 0.922 78 Q HN 0.755 nan 8.270 nan 0.000 0.445 79 Q N -0.059 119.736 119.800 -0.008 0.000 2.364 79 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 79 Q C 0.038 176.034 176.000 -0.007 0.000 0.970 79 Q CA 0.167 55.966 55.803 -0.007 0.000 0.888 79 Q CB 0.085 28.820 28.738 -0.005 0.000 0.951 79 Q HN 0.327 nan 8.270 nan 0.000 0.469 80 N N 0.329 119.024 118.700 -0.008 0.000 2.513 80 N HA -0.027 4.713 4.740 -0.000 0.000 0.274 80 N C 0.107 175.607 175.510 -0.016 0.000 1.189 80 N CA 0.172 53.217 53.050 -0.009 0.000 0.975 80 N CB 1.204 39.687 38.487 -0.005 0.000 1.157 80 N HN 0.158 nan 8.380 nan 0.000 0.465 81 E N 1.397 121.586 120.200 -0.018 0.000 2.038 81 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 81 E C 1.505 178.083 176.600 -0.037 0.000 0.967 81 E CA 0.558 56.944 56.400 -0.024 0.000 0.816 81 E CB 0.141 29.829 29.700 -0.020 0.000 0.784 81 E HN 0.516 nan 8.360 nan 0.000 0.456 82 K N 0.987 121.363 120.400 -0.041 0.000 2.015 82 K HA -0.200 4.119 4.320 -0.000 0.000 0.216 82 K C 2.289 178.834 176.600 -0.092 0.000 1.052 82 K CA 1.157 57.405 56.287 -0.065 0.000 0.937 82 K CB -0.832 31.631 32.500 -0.062 0.000 0.719 82 K HN 0.184 nan 8.250 nan 0.000 0.446 83 L N 0.623 121.799 121.223 -0.077 0.000 2.081 83 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 83 L C 2.634 179.462 176.870 -0.070 0.000 1.080 83 L CA 1.355 56.148 54.840 -0.078 0.000 0.754 83 L CB -0.575 41.473 42.059 -0.018 0.000 0.893 83 L HN 0.219 nan 8.230 nan 0.000 0.433 84 A N -0.033 122.756 122.820 -0.051 0.000 1.845 84 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 84 A C 2.363 179.912 177.584 -0.058 0.000 1.195 84 A CA 1.808 53.819 52.037 -0.044 0.000 0.616 84 A CB -0.682 18.299 19.000 -0.031 0.000 0.832 84 A HN 0.356 nan 8.150 nan 0.000 0.443 85 R N -0.754 119.709 120.500 -0.062 0.000 2.136 85 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 85 R C 1.274 177.518 176.300 -0.094 0.000 1.131 85 R CA 1.714 57.774 56.100 -0.066 0.000 0.937 85 R CB -0.925 29.335 30.300 -0.066 0.000 0.863 85 R HN 0.443 nan 8.270 nan 0.000 0.435 89 L N 0.611 121.818 121.223 -0.028 0.000 2.082 89 L HA -0.314 4.026 4.340 -0.000 0.000 0.223 89 L C 2.586 179.460 176.870 0.008 0.000 1.086 89 L CA 2.339 57.172 54.840 -0.012 0.000 0.793 89 L CB -0.558 41.485 42.059 -0.027 0.000 0.896 89 L HN 0.668 nan 8.230 nan 0.000 0.441 90 E N 0.043 120.240 120.200 -0.006 0.000 2.070 90 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 90 E C 2.113 178.741 176.600 0.047 0.000 1.004 90 E CA 1.778 58.201 56.400 0.039 0.000 0.805 90 E CB -0.074 29.626 29.700 0.001 0.000 0.744 90 E HN 0.547 nan 8.360 nan 0.000 0.451 91 Q N -0.236 119.578 119.800 0.024 0.000 2.137 91 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 91 Q C 1.464 177.481 176.000 0.028 0.000 0.960 91 Q CA 0.327 56.145 55.803 0.025 0.000 0.847 91 Q CB 0.163 28.909 28.738 0.012 0.000 0.915 91 Q HN 0.216 nan 8.270 nan 0.000 0.448 95 I N 0.646 121.237 120.570 0.035 0.000 2.703 95 I HA 0.262 4.432 4.170 -0.000 0.000 0.259 95 I C 2.083 178.215 176.117 0.025 0.000 1.151 95 I CA 1.169 62.484 61.300 0.025 0.000 1.470 95 I CB -0.804 37.208 38.000 0.020 0.000 1.112 95 I HN 0.164 nan 8.210 nan 0.000 0.437 96 T N 2.104 116.677 114.554 0.032 0.000 2.622 96 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 96 T C 1.960 176.676 174.700 0.028 0.000 1.047 96 T CA 2.362 64.481 62.100 0.030 0.000 1.159 96 T CB -0.386 68.507 68.868 0.040 0.000 0.863 96 T HN 0.313 nan 8.240 nan 0.000 0.422 97 I N 1.199 121.790 120.570 0.036 0.000 2.118 97 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 97 I C 2.897 179.025 176.117 0.018 0.000 1.070 97 I CA 1.365 62.682 61.300 0.029 0.000 1.327 97 I CB -0.536 37.488 38.000 0.040 0.000 1.034 97 I HN 0.222 nan 8.210 nan 0.000 0.405 98 A N 0.096 122.928 122.820 0.020 0.000 1.927 98 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 98 A C 2.203 179.792 177.584 0.009 0.000 1.185 98 A CA 2.159 54.205 52.037 0.014 0.000 0.639 98 A CB -0.747 18.262 19.000 0.015 0.000 0.820 98 A HN 0.516 nan 8.150 nan 0.000 0.451 99 E N -0.616 119.590 120.200 0.010 0.000 2.110 99 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 99 E C 2.031 178.632 176.600 0.002 0.000 0.988 99 E CA 1.254 57.658 56.400 0.006 0.000 0.804 99 E CB -0.227 29.477 29.700 0.008 0.000 0.745 99 E HN 0.488 nan 8.360 nan 0.000 0.458 100 V N 2.199 122.114 119.914 0.002 0.000 2.307 100 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 100 V C 2.574 178.663 176.094 -0.008 0.000 1.045 100 V CA 2.155 64.452 62.300 -0.003 0.000 1.024 100 V CB -0.808 31.013 31.823 -0.004 0.000 0.651 100 V HN 0.380 nan 8.190 nan 0.000 0.449 101 Q N 0.325 120.121 119.800 -0.006 0.000 2.226 101 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 101 Q C 2.171 178.165 176.000 -0.010 0.000 0.975 101 Q CA 1.718 57.515 55.803 -0.011 0.000 0.866 101 Q CB -0.511 28.223 28.738 -0.007 0.000 0.915 101 Q HN 0.648 nan 8.270 nan 0.000 0.440 102 Q N 1.407 121.203 119.800 -0.006 0.000 2.119 102 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 102 Q C 1.977 177.970 176.000 -0.011 0.000 0.972 102 Q CA 1.116 56.915 55.803 -0.006 0.000 0.847 102 Q CB -0.060 28.677 28.738 -0.003 0.000 0.903 102 Q HN 0.580 nan 8.270 nan 0.000 0.433 103 I N 1.335 121.898 120.570 -0.012 0.000 2.315 103 I HA -0.148 4.021 4.170 -0.000 0.000 0.248 103 I C 1.502 177.606 176.117 -0.022 0.000 1.117 103 I CA 0.500 61.791 61.300 -0.016 0.000 1.404 103 I CB -0.385 37.607 38.000 -0.014 0.000 1.071 103 I HN 0.109 nan 8.210 nan 0.000 0.419 107 P HA -0.211 nan 4.420 nan 0.000 0.218 107 P C 1.408 178.625 177.300 -0.138 0.000 1.154 107 P CA 1.239 64.288 63.100 -0.085 0.000 0.872 107 P CB 0.146 31.804 31.700 -0.070 0.000 0.790 108 L N -0.713 120.412 121.223 -0.162 0.000 2.179 108 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 108 L C 2.137 178.798 176.870 -0.348 0.000 1.096 108 L CA 1.831 56.492 54.840 -0.299 0.000 0.779 108 L CB -1.136 40.772 42.059 -0.252 0.000 0.922 108 L HN -0.193 nan 8.230 nan 0.000 0.443 109 E N 0.022 120.137 120.200 -0.141 0.000 2.072 109 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 109 E C 2.061 178.612 176.600 -0.082 0.000 0.985 109 E CA 1.503 57.878 56.400 -0.042 0.000 0.801 109 E CB -0.006 29.684 29.700 -0.017 0.000 0.750 109 E HN 0.590 nan 8.360 nan 0.000 0.452 110 E N -0.339 119.796 120.200 -0.108 0.000 2.072 110 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 110 E C 2.048 178.559 176.600 -0.148 0.000 0.985 110 E CA 1.014 57.356 56.400 -0.096 0.000 0.801 110 E CB -0.114 29.540 29.700 -0.075 0.000 0.750 110 E HN 0.194 nan 8.360 nan 0.000 0.452 111 L N 0.528 121.601 121.223 -0.249 0.000 2.056 111 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 111 L C 2.177 178.640 176.870 -0.679 0.000 1.078 111 L CA 1.587 56.207 54.840 -0.366 0.000 0.749 111 L CB -0.238 41.582 42.059 -0.398 0.000 0.901 111 L HN 0.170 nan 8.230 nan 0.000 0.433 112 H N -0.246 118.427 119.070 -0.663 0.000 2.353 112 H HA -0.206 4.350 4.556 0.000 0.000 0.298 112 H C 2.389 177.482 175.328 -0.391 0.000 1.103 112 H CA 1.858 57.465 56.048 -0.735 0.000 1.293 112 H CB -0.136 29.414 29.762 -0.352 0.000 1.372 112 H HN 0.341 nan 8.280 nan 0.000 0.501 113 R N 0.338 120.785 120.500 -0.089 0.000 2.083 113 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 113 R C 2.388 178.702 176.300 0.023 0.000 1.137 113 R CA 1.714 57.803 56.100 -0.018 0.000 0.951 113 R CB -0.064 30.224 30.300 -0.019 0.000 0.851 113 R HN 0.086 nan 8.270 nan 0.000 0.434 114 S N 0.149 115.854 115.700 0.008 0.000 2.419 114 S HA -0.057 4.412 4.470 -0.000 0.000 0.233 114 S C 0.389 175.155 174.600 0.276 0.000 1.016 114 S CA 0.441 58.707 58.200 0.109 0.000 0.974 114 S CB -0.278 62.982 63.200 0.099 0.000 0.786 114 S HN 0.134 nan 8.310 nan 0.000 0.492 118 G N 0.000 108.824 108.800 0.040 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.113 45.100 0.022 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925