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 2z46_1_F DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.280 176.600 -0.534 0.000 1.382 2 E CA 0.000 56.049 56.400 -0.586 0.000 0.976 2 E CB 0.000 29.555 29.700 -0.241 0.000 0.812 3 F N 1.471 121.419 119.950 -0.003 0.000 2.639 3 F HA 0.239 4.766 4.527 0.000 0.000 0.300 3 F C 1.837 177.635 175.800 -0.003 0.000 1.109 3 F CA -0.254 57.743 58.000 -0.004 0.000 1.335 3 F CB 0.187 39.184 39.000 -0.004 0.000 1.014 3 F HN 0.181 nan 8.300 nan 0.000 0.537 4 K N 1.672 122.132 120.400 0.099 0.000 2.021 4 K HA -0.065 4.255 4.320 0.000 0.000 0.205 4 K C 2.221 178.850 176.600 0.049 0.000 1.047 4 K CA 1.224 57.555 56.287 0.072 0.000 0.943 4 K CB -0.159 32.365 32.500 0.040 0.000 0.725 4 K HN 0.030 nan 8.250 nan 0.000 0.439 5 K N 0.171 120.585 120.400 0.024 0.000 2.074 5 K HA -0.133 4.187 4.320 0.000 0.000 0.209 5 K C 1.782 178.398 176.600 0.027 0.000 1.048 5 K CA 1.698 57.995 56.287 0.016 0.000 0.926 5 K CB -0.110 32.390 32.500 -0.000 0.000 0.713 5 K HN 0.033 nan 8.250 nan 0.000 0.444 6 V N 0.994 120.934 119.914 0.043 0.000 2.379 6 V HA -0.178 3.942 4.120 0.000 0.000 0.245 6 V C 2.414 178.539 176.094 0.051 0.000 1.044 6 V CA 1.757 64.086 62.300 0.050 0.000 1.036 6 V CB -0.501 31.365 31.823 0.072 0.000 0.664 6 V HN 0.459 nan 8.190 nan 0.000 0.453 7 A N 0.003 122.863 122.820 0.067 0.000 1.978 7 A HA -0.266 4.055 4.320 0.000 0.000 0.220 7 A C 2.194 179.798 177.584 0.034 0.000 1.170 7 A CA 2.287 54.353 52.037 0.050 0.000 0.636 7 A CB -0.433 18.603 19.000 0.059 0.000 0.810 7 A HN 0.461 nan 8.150 nan 0.000 0.448 8 K N 0.329 120.749 120.400 0.033 0.000 1.984 8 K HA -0.112 4.209 4.320 0.000 0.000 0.209 8 K C 1.845 178.458 176.600 0.021 0.000 1.046 8 K CA 2.002 58.304 56.287 0.025 0.000 0.934 8 K CB -0.427 32.087 32.500 0.023 0.000 0.717 8 K HN 0.596 nan 8.250 nan 0.000 0.438 9 E N -0.587 119.625 120.200 0.020 0.000 2.097 9 E HA -0.182 4.168 4.350 0.000 0.000 0.196 9 E C 1.875 178.483 176.600 0.014 0.000 1.000 9 E CA 1.855 58.264 56.400 0.016 0.000 0.804 9 E CB -0.211 29.496 29.700 0.013 0.000 0.740 9 E HN 0.392 nan 8.360 nan 0.000 0.454 10 T N 0.957 115.519 114.554 0.014 0.000 2.720 10 T HA -0.205 4.146 4.350 0.000 0.000 0.268 10 T C 1.997 176.704 174.700 0.012 0.000 1.037 10 T CA 1.329 63.434 62.100 0.007 0.000 1.144 10 T CB -0.262 68.610 68.868 0.007 0.000 0.864 10 T HN 0.280 nan 8.240 nan 0.000 0.444 11 A N 1.077 123.908 122.820 0.018 0.000 1.902 11 A HA -0.012 4.309 4.320 0.000 0.000 0.217 11 A C 2.285 179.886 177.584 0.029 0.000 1.181 11 A CA 1.214 53.265 52.037 0.022 0.000 0.623 11 A CB -0.757 18.256 19.000 0.021 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 I N -0.566 120.020 120.570 0.026 0.000 2.142 12 I HA -0.246 3.924 4.170 0.000 0.000 0.240 12 I C 2.642 178.781 176.117 0.037 0.000 1.078 12 I CA 1.770 63.088 61.300 0.030 0.000 1.343 12 I CB -0.937 37.079 38.000 0.025 0.000 1.046 12 I HN 0.231 nan 8.210 nan 0.000 0.405 13 T N 1.259 115.831 114.554 0.030 0.000 2.597 13 T HA -0.229 4.121 4.350 0.000 0.000 0.267 13 T C 1.857 176.599 174.700 0.068 0.000 1.053 13 T CA 1.655 63.776 62.100 0.034 0.000 1.165 13 T CB -0.415 68.455 68.868 0.004 0.000 0.863 13 T HN 0.114 nan 8.240 nan 0.000 0.427 14 L N 1.009 122.267 121.223 0.059 0.000 2.191 14 L HA -0.015 4.326 4.340 0.000 0.000 0.212 14 L C 2.519 179.462 176.870 0.122 0.000 1.103 14 L CA 1.515 56.413 54.840 0.096 0.000 0.769 14 L CB -0.828 41.264 42.059 0.054 0.000 0.908 14 L HN 0.315 nan 8.230 nan 0.000 0.438 15 Q N -1.161 118.687 119.800 0.081 0.000 1.967 15 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 15 Q C 2.179 178.225 176.000 0.076 0.000 0.985 15 Q CA 2.310 58.154 55.803 0.067 0.000 0.839 15 Q CB -0.029 28.738 28.738 0.048 0.000 0.906 15 Q HN 0.503 nan 8.270 nan 0.000 0.423 16 S N -0.078 115.669 115.700 0.077 0.000 2.387 16 S HA -0.208 4.262 4.470 0.000 0.000 0.230 16 S C 1.566 176.227 174.600 0.102 0.000 1.035 16 S CA 1.463 59.705 58.200 0.069 0.000 1.014 16 S CB -0.537 62.697 63.200 0.058 0.000 0.836 16 S HN 0.478 nan 8.310 nan 0.000 0.466 17 Y N 1.805 122.121 120.300 0.027 0.000 2.200 17 Y HA 0.026 4.576 4.550 0.000 0.000 0.290 17 Y C 1.886 177.866 175.900 0.133 0.000 1.137 17 Y CA 1.141 59.277 58.100 0.059 0.000 1.163 17 Y CB -0.329 38.143 38.460 0.019 0.000 0.988 17 Y HN 0.124 nan 8.280 nan 0.000 0.518 18 L N -0.844 120.450 121.223 0.118 0.000 2.201 18 L HA -0.185 4.155 4.340 0.000 0.000 0.212 18 L C 2.220 179.068 176.870 -0.036 0.000 1.105 18 L CA 1.492 56.348 54.840 0.026 0.000 0.775 18 L CB -0.682 41.421 42.059 0.073 0.000 0.913 18 L HN 0.225 nan 8.230 nan 0.000 0.440 19 T N -1.051 113.496 114.554 -0.012 0.000 2.674 19 T HA -0.291 4.059 4.350 0.000 0.000 0.265 19 T C 1.684 176.328 174.700 -0.094 0.000 1.039 19 T CA 1.785 63.862 62.100 -0.038 0.000 1.150 19 T CB -0.536 68.319 68.868 -0.021 0.000 0.864 19 T HN 0.377 nan 8.240 nan 0.000 0.427 20 Y N 1.995 122.158 120.300 -0.228 0.000 2.114 20 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 20 Y C 2.659 178.393 175.900 -0.277 0.000 1.165 20 Y CA 1.831 59.766 58.100 -0.275 0.000 1.148 20 Y CB -0.492 37.790 38.460 -0.296 0.000 0.972 20 Y HN 0.076 nan 8.280 nan 0.000 0.504 21 Q N 0.572 120.139 119.800 -0.389 0.000 2.224 21 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 21 Q C 2.246 178.069 176.000 -0.295 0.000 0.970 21 Q CA 1.623 57.171 55.803 -0.424 0.000 0.865 21 Q CB -0.520 28.049 28.738 -0.283 0.000 0.922 21 Q HN 0.622 nan 8.270 nan 0.000 0.445 22 A N -1.038 121.656 122.820 -0.209 0.000 1.874 22 A HA -0.066 4.254 4.320 0.000 0.000 0.214 22 A C 2.190 179.683 177.584 -0.150 0.000 1.189 22 A CA 1.283 53.237 52.037 -0.138 0.000 0.615 22 A CB -0.715 18.236 19.000 -0.083 0.000 0.830 22 A HN 0.226 nan 8.150 nan 0.000 0.443 23 V N 0.442 120.247 119.914 -0.181 0.000 2.287 23 V HA -0.288 3.832 4.120 0.000 0.000 0.248 23 V C 2.712 178.696 176.094 -0.184 0.000 1.053 23 V CA 2.179 64.392 62.300 -0.146 0.000 1.027 23 V CB -0.872 30.864 31.823 -0.145 0.000 0.646 23 V HN 0.466 nan 8.190 nan 0.000 0.447 24 R N -0.521 119.778 120.500 -0.335 0.000 2.103 24 R HA -0.160 4.180 4.340 0.000 0.000 0.234 24 R C 2.339 178.536 176.300 -0.172 0.000 1.132 24 R CA 1.728 57.644 56.100 -0.307 0.000 0.925 24 R CB -1.063 28.948 30.300 -0.482 0.000 0.842 24 R HN 0.362 nan 8.270 nan 0.000 0.430 25 L N 2.168 123.296 121.223 -0.160 0.000 2.089 25 L HA -0.152 4.188 4.340 0.000 0.000 0.213 25 L C 1.458 178.289 176.870 -0.065 0.000 1.079 25 L CA 1.618 56.402 54.840 -0.094 0.000 0.758 25 L CB -0.592 41.418 42.059 -0.081 0.000 0.891 25 L HN 0.220 nan 8.230 nan 0.000 0.433 26 I N -3.216 117.315 120.570 -0.065 0.000 2.320 26 I HA 0.160 4.331 4.170 0.000 0.000 0.283 26 I C 0.590 176.691 176.117 -0.027 0.000 1.086 26 I CA -0.066 61.211 61.300 -0.039 0.000 1.539 26 I CB 0.047 38.029 38.000 -0.030 0.000 1.504 26 I HN -0.047 nan 8.210 nan 0.000 0.661 27 S N 0.968 116.651 115.700 -0.027 0.000 2.551 27 S HA 0.047 4.517 4.470 0.000 0.000 0.276 27 S C 1.564 176.159 174.600 -0.009 0.000 1.051 27 S CA -0.315 57.879 58.200 -0.010 0.000 1.377 27 S CB 0.243 63.436 63.200 -0.011 0.000 1.208 27 S HN 0.566 nan 8.310 nan 0.000 0.656 28 Q N 1.597 121.387 119.800 -0.017 0.000 2.083 28 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 28 Q C 1.696 177.691 176.000 -0.008 0.000 0.969 28 Q CA 1.091 56.887 55.803 -0.011 0.000 0.838 28 Q CB -0.367 28.363 28.738 -0.014 0.000 0.900 28 Q HN 0.538 nan 8.270 nan 0.000 0.436 29 Q N 0.075 119.868 119.800 -0.012 0.000 2.172 29 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 29 Q C 1.396 177.391 176.000 -0.008 0.000 0.964 29 Q CA 0.704 56.501 55.803 -0.011 0.000 0.855 29 Q CB -0.000 28.729 28.738 -0.014 0.000 0.918 29 Q HN 0.192 nan 8.270 nan 0.000 0.444 30 L N 0.626 121.846 121.223 -0.005 0.000 2.791 30 L HA 0.168 4.508 4.340 0.000 0.000 0.239 30 L C 1.401 178.277 176.870 0.010 0.000 1.203 30 L CA 0.244 55.085 54.840 0.001 0.000 1.002 30 L CB 0.409 42.472 42.059 0.006 0.000 1.295 30 L HN -0.053 nan 8.230 nan 0.000 0.504 31 S N -1.697 114.007 115.700 0.007 0.000 2.506 31 S HA 0.024 4.494 4.470 0.000 0.000 0.219 31 S C 1.627 176.230 174.600 0.006 0.000 1.031 31 S CA 0.446 58.652 58.200 0.011 0.000 0.911 31 S CB 0.341 63.547 63.200 0.011 0.000 0.812 31 S HN 0.524 nan 8.310 nan 0.000 0.497 32 E N 1.321 121.522 120.200 0.002 0.000 1.998 32 E HA -0.066 4.284 4.350 0.000 0.000 0.195 32 E C 1.588 178.186 176.600 -0.003 0.000 0.994 32 E CA 2.422 58.821 56.400 -0.001 0.000 0.835 32 E CB -0.460 29.238 29.700 -0.003 0.000 0.786 32 E HN 0.430 nan 8.360 nan 0.000 0.467 33 T N -0.353 114.197 114.554 -0.007 0.000 3.067 33 T HA 0.106 4.456 4.350 0.000 0.000 0.257 33 T C 0.466 175.158 174.700 -0.014 0.000 1.105 33 T CA 0.447 62.541 62.100 -0.011 0.000 1.104 33 T CB 0.037 68.896 68.868 -0.015 0.000 0.925 33 T HN 0.019 nan 8.240 nan 0.000 0.498 34 N N 1.055 119.748 118.700 -0.010 0.000 2.722 34 N HA 0.190 4.930 4.740 0.000 0.000 0.242 34 N C -2.492 173.022 175.510 0.006 0.000 1.398 34 N CA -1.642 51.402 53.050 -0.011 0.000 0.755 34 N CB 1.588 40.058 38.487 -0.028 0.000 1.268 34 N HN -0.042 nan 8.380 nan 0.000 0.522 35 P HA 0.009 nan 4.420 nan 0.000 0.221 35 P C 1.298 178.622 177.300 0.040 0.000 1.150 35 P CA 0.751 63.865 63.100 0.025 0.000 0.800 35 P CB 0.316 32.028 31.700 0.019 0.000 0.787 36 G N 0.376 109.197 108.800 0.035 0.000 2.402 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 36 G C 1.690 176.646 174.900 0.094 0.000 1.162 36 G CA 0.380 45.513 45.100 0.054 0.000 0.777 36 G HN 0.305 nan 8.290 nan 0.000 0.539 37 Q N -0.015 119.823 119.800 0.063 0.000 2.369 37 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 37 Q C 2.728 178.848 176.000 0.199 0.000 0.963 37 Q CA 0.847 56.710 55.803 0.101 0.000 0.894 37 Q CB -0.171 28.544 28.738 -0.038 0.000 0.965 37 Q HN 0.445 nan 8.270 nan 0.000 0.475 38 A N 0.560 123.458 122.820 0.130 0.000 1.933 38 A HA -0.148 4.172 4.320 0.000 0.000 0.218 38 A C 1.768 179.440 177.584 0.147 0.000 1.175 38 A CA 1.157 53.267 52.037 0.121 0.000 0.628 38 A CB -0.380 18.662 19.000 0.071 0.000 0.814 38 A HN 0.454 nan 8.150 nan 0.000 0.444 39 I N -3.041 117.620 120.570 0.151 0.000 3.419 39 I HA -0.067 4.103 4.170 0.000 0.000 0.286 39 I C 2.067 178.293 176.117 0.182 0.000 1.268 39 I CA 0.193 61.574 61.300 0.136 0.000 1.414 39 I CB -0.154 37.904 38.000 0.098 0.000 1.074 39 I HN 0.643 nan 8.210 nan 0.000 0.457 40 W N 1.703 123.039 121.300 0.060 0.000 2.407 40 W HA -0.182 4.478 4.660 0.000 0.000 0.305 40 W C 2.208 178.804 176.519 0.129 0.000 1.196 40 W CA 1.018 58.412 57.345 0.082 0.000 1.311 40 W CB -0.034 29.458 29.460 0.054 0.000 1.135 40 W HN 0.073 nan 8.180 nan 0.000 0.514 41 L N 1.263 122.732 121.223 0.409 0.000 2.083 41 L HA 0.072 4.413 4.340 0.000 0.000 0.209 41 L C 2.346 179.318 176.870 0.169 0.000 1.083 41 L CA 2.650 57.645 54.840 0.257 0.000 0.752 41 L CB -1.429 40.786 42.059 0.259 0.000 0.899 41 L HN 0.098 nan 8.230 nan 0.000 0.433 42 G N -1.230 107.652 108.800 0.137 0.000 2.418 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 42 G C 1.471 176.405 174.900 0.057 0.000 1.158 42 G CA 0.553 45.712 45.100 0.097 0.000 0.771 42 G HN 0.407 nan 8.290 nan 0.000 0.545 43 E N -0.106 120.098 120.200 0.007 0.000 2.085 43 E HA -0.106 4.245 4.350 0.000 0.000 0.194 43 E C 2.109 178.642 176.600 -0.111 0.000 0.994 43 E CA 0.598 56.953 56.400 -0.076 0.000 0.801 43 E CB -0.302 29.310 29.700 -0.146 0.000 0.743 43 E HN 0.469 nan 8.360 nan 0.000 0.453 44 F N 1.346 121.132 119.950 -0.273 0.000 2.186 44 F HA -0.139 4.388 4.527 0.000 0.000 0.299 44 F C 2.657 178.471 175.800 0.023 0.000 1.090 44 F CA 1.055 58.921 58.000 -0.223 0.000 1.307 44 F CB -0.088 38.658 39.000 -0.423 0.000 1.019 44 F HN -0.110 nan 8.300 nan 0.000 0.489 45 S N -0.450 115.429 115.700 0.299 0.000 2.374 45 S HA -0.216 4.254 4.470 0.000 0.000 0.227 45 S C 1.762 176.475 174.600 0.188 0.000 1.037 45 S CA 1.280 59.670 58.200 0.317 0.000 1.024 45 S CB -0.248 63.077 63.200 0.209 0.000 0.861 45 S HN 0.209 nan 8.310 nan 0.000 0.456 46 K N 0.326 120.769 120.400 0.073 0.000 2.576 46 K HA 0.260 4.580 4.320 0.000 0.000 0.209 46 K C 1.425 177.976 176.600 -0.082 0.000 1.049 46 K CA -0.140 56.153 56.287 0.010 0.000 1.140 46 K CB 0.228 32.732 32.500 0.006 0.000 0.871 46 K HN 0.115 nan 8.250 nan 0.000 0.479 47 R N -0.605 119.798 120.500 -0.161 0.000 2.221 47 R HA 0.080 4.420 4.340 0.000 0.000 0.195 47 R C -0.284 175.690 176.300 -0.542 0.000 0.956 47 R CA 0.479 56.357 56.100 -0.370 0.000 1.064 47 R CB 0.486 30.482 30.300 -0.507 0.000 1.049 47 R HN 0.154 nan 8.270 nan 0.000 0.534 48 H N -0.068 118.867 119.070 -0.225 0.000 2.538 48 H HA 0.328 4.884 4.556 0.000 0.000 0.353 48 H C -2.506 172.922 175.328 0.167 0.000 1.109 48 H CA -2.256 53.753 56.048 -0.064 0.000 1.192 48 H CB 1.778 31.452 29.762 -0.147 0.000 1.555 48 H HN -0.014 nan 8.280 nan 0.000 0.518 49 P HA 0.071 nan 4.420 nan 0.000 0.276 49 P C 0.530 177.951 177.300 0.201 0.000 1.264 49 P CA 0.048 63.254 63.100 0.177 0.000 0.769 49 P CB 0.354 32.114 31.700 0.100 0.000 0.840 50 I N 2.440 123.054 120.570 0.074 0.000 2.423 50 I HA -0.337 3.834 4.170 0.000 0.000 0.254 50 I C 2.388 178.436 176.117 -0.116 0.000 1.151 50 I CA 1.376 62.536 61.300 -0.233 0.000 1.421 50 I CB -0.645 37.264 38.000 -0.152 0.000 1.079 50 I HN 0.363 nan 8.210 nan 0.000 0.431 51 Q N 1.828 121.615 119.800 -0.021 0.000 2.135 51 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 51 Q C 1.931 177.945 176.000 0.023 0.000 0.981 51 Q CA 2.012 57.810 55.803 -0.008 0.000 0.856 51 Q CB -0.264 28.471 28.738 -0.006 0.000 0.902 51 Q HN 0.433 nan 8.270 nan 0.000 0.425 52 E N -0.052 120.184 120.200 0.060 0.000 2.158 52 E HA -0.084 4.266 4.350 0.000 0.000 0.191 52 E C 1.022 177.680 176.600 0.096 0.000 0.982 52 E CA 1.366 57.817 56.400 0.085 0.000 0.823 52 E CB 0.067 29.838 29.700 0.118 0.000 0.766 52 E HN 0.605 nan 8.360 nan 0.000 0.468 53 S N -0.761 115.001 115.700 0.104 0.000 1.832 53 S HA -0.412 4.058 4.470 0.000 0.000 0.231 53 S C 1.553 176.256 174.600 0.171 0.000 0.901 53 S CA 1.726 59.988 58.200 0.105 0.000 1.687 53 S CB -2.020 61.209 63.200 0.048 0.000 1.858 53 S HN 0.336 nan 8.310 nan 0.000 0.523 54 D N 1.996 122.467 120.400 0.120 0.000 2.097 54 D HA 0.121 4.761 4.640 0.000 0.000 0.197 54 D C 2.119 178.485 176.300 0.110 0.000 0.984 54 D CA 1.445 55.505 54.000 0.101 0.000 0.826 54 D CB -0.390 40.451 40.800 0.069 0.000 0.973 54 D HN 0.371 nan 8.370 nan 0.000 0.460 55 L N 0.087 121.382 121.223 0.120 0.000 2.131 55 L HA -0.171 4.169 4.340 0.000 0.000 0.210 55 L C 2.205 179.157 176.870 0.136 0.000 1.092 55 L CA 1.216 56.126 54.840 0.115 0.000 0.759 55 L CB -1.146 40.985 42.059 0.120 0.000 0.903 55 L HN 0.179 nan 8.230 nan 0.000 0.435 56 Y N 0.127 120.467 120.300 0.067 0.000 2.089 56 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 56 Y C 2.455 178.386 175.900 0.052 0.000 1.139 56 Y CA 1.489 59.642 58.100 0.088 0.000 1.123 56 Y CB -0.083 38.447 38.460 0.117 0.000 0.980 56 Y HN -0.001 nan 8.280 nan 0.000 0.493 57 L N 0.784 122.131 121.223 0.206 0.000 2.093 57 L HA -0.160 4.181 4.340 0.000 0.000 0.208 57 L C 2.346 179.209 176.870 -0.012 0.000 1.085 57 L CA 1.853 56.738 54.840 0.074 0.000 0.755 57 L CB -1.512 40.618 42.059 0.120 0.000 0.904 57 L HN 0.324 nan 8.230 nan 0.000 0.435 58 E N -0.083 120.126 120.200 0.015 0.000 2.035 58 E HA -0.268 4.082 4.350 0.000 0.000 0.204 58 E C 2.185 178.769 176.600 -0.026 0.000 1.025 58 E CA 2.096 58.498 56.400 0.003 0.000 0.835 58 E CB -0.234 29.479 29.700 0.022 0.000 0.764 58 E HN 0.397 nan 8.360 nan 0.000 0.457 59 A N 0.092 122.874 122.820 -0.064 0.000 1.968 59 A HA -0.082 4.238 4.320 0.000 0.000 0.217 59 A C 2.191 179.764 177.584 -0.017 0.000 1.169 59 A CA 1.337 53.334 52.037 -0.067 0.000 0.638 59 A CB -0.450 18.421 19.000 -0.215 0.000 0.812 59 A HN 0.377 nan 8.150 nan 0.000 0.446 60 M N 0.282 119.794 119.600 -0.147 0.000 2.108 60 M HA -0.188 4.292 4.480 0.000 0.000 0.261 60 M C 2.212 178.378 176.300 -0.224 0.000 1.066 60 M CA 2.336 57.368 55.300 -0.446 0.000 1.107 60 M CB -0.597 31.617 32.600 -0.643 0.000 1.356 60 M HN 0.740 nan 8.290 nan 0.000 0.406 61 M N -1.993 117.542 119.600 -0.108 0.000 2.558 61 M HA -0.011 4.470 4.480 0.000 0.000 0.255 61 M C 1.469 177.764 176.300 -0.008 0.000 1.113 61 M CA 0.933 56.202 55.300 -0.052 0.000 1.097 61 M CB -0.679 31.898 32.600 -0.039 0.000 1.426 61 M HN 0.102 nan 8.290 nan 0.000 0.488 62 L N 1.301 122.532 121.223 0.014 0.000 2.261 62 L HA -0.152 4.188 4.340 0.000 0.000 0.216 62 L C 2.513 179.426 176.870 0.071 0.000 1.114 62 L CA 1.034 55.899 54.840 0.042 0.000 0.777 62 L CB -0.662 41.429 42.059 0.053 0.000 0.910 62 L HN 0.544 nan 8.230 nan 0.000 0.440 63 E N -0.353 119.910 120.200 0.106 0.000 2.587 63 E HA -0.028 4.322 4.350 0.000 0.000 0.260 63 E C 0.243 176.879 176.600 0.059 0.000 0.928 63 E CA -0.415 56.072 56.400 0.146 0.000 1.084 63 E CB -0.422 29.488 29.700 0.349 0.000 2.100 63 E HN 0.221 nan 8.360 nan 0.000 0.551 64 N N 1.718 120.457 118.700 0.064 0.000 2.405 64 N HA 0.006 4.746 4.740 0.000 0.000 0.260 64 N C 0.690 176.159 175.510 -0.068 0.000 1.152 64 N CA -0.087 52.909 53.050 -0.090 0.000 0.948 64 N CB 0.362 38.700 38.487 -0.248 0.000 1.111 64 N HN 0.257 nan 8.380 nan 0.000 0.485 65 K N 2.199 122.559 120.400 -0.067 0.000 2.380 65 K HA 0.065 4.385 4.320 0.000 0.000 0.198 65 K C 1.148 177.716 176.600 -0.054 0.000 1.070 65 K CA -0.278 55.977 56.287 -0.053 0.000 1.040 65 K CB 0.349 32.828 32.500 -0.036 0.000 0.903 65 K HN 0.350 nan 8.250 nan 0.000 0.549 66 E N 1.681 121.840 120.200 -0.068 0.000 2.110 66 E HA -0.158 4.192 4.350 0.000 0.000 0.193 66 E C 1.679 178.245 176.600 -0.057 0.000 0.988 66 E CA 0.997 57.359 56.400 -0.062 0.000 0.804 66 E CB 0.055 29.709 29.700 -0.077 0.000 0.745 66 E HN 0.305 nan 8.360 nan 0.000 0.458 67 L N -0.023 121.160 121.223 -0.067 0.000 2.068 67 L HA -0.091 4.249 4.340 0.000 0.000 0.204 67 L C 2.554 179.404 176.870 -0.033 0.000 1.076 67 L CA 0.855 55.665 54.840 -0.049 0.000 0.753 67 L CB -0.566 41.464 42.059 -0.049 0.000 0.910 67 L HN -0.074 nan 8.230 nan 0.000 0.439 68 V N -0.130 119.758 119.914 -0.043 0.000 2.282 68 V HA -0.352 3.768 4.120 0.000 0.000 0.249 68 V C 2.480 178.566 176.094 -0.014 0.000 1.057 68 V CA 2.176 64.459 62.300 -0.028 0.000 1.032 68 V CB -0.642 31.156 31.823 -0.042 0.000 0.645 68 V HN 0.396 nan 8.190 nan 0.000 0.447 69 L N -0.898 120.313 121.223 -0.021 0.000 2.191 69 L HA -0.130 4.210 4.340 0.000 0.000 0.212 69 L C 2.737 179.597 176.870 -0.015 0.000 1.103 69 L CA 1.239 56.070 54.840 -0.016 0.000 0.769 69 L CB -0.589 41.458 42.059 -0.020 0.000 0.908 69 L HN 0.225 nan 8.230 nan 0.000 0.438 70 R N 0.395 120.883 120.500 -0.019 0.000 2.119 70 R HA 0.001 4.341 4.340 0.000 0.000 0.222 70 R C 2.164 178.456 176.300 -0.013 0.000 1.088 70 R CA 0.937 57.026 56.100 -0.018 0.000 0.984 70 R CB -0.122 30.164 30.300 -0.023 0.000 0.884 70 R HN 0.363 nan 8.270 nan 0.000 0.447 71 I N 0.905 121.471 120.570 -0.006 0.000 2.163 71 I HA -0.306 3.864 4.170 0.000 0.000 0.240 71 I C 2.200 178.317 176.117 0.000 0.000 1.081 71 I CA 1.160 62.461 61.300 0.001 0.000 1.353 71 I CB -0.298 37.717 38.000 0.026 0.000 1.054 71 I HN 0.103 nan 8.210 nan 0.000 0.407 72 L N 0.073 121.299 121.223 0.005 0.000 2.129 72 L HA -0.244 4.096 4.340 0.000 0.000 0.212 72 L C 2.496 179.365 176.870 -0.002 0.000 1.087 72 L CA 1.536 56.379 54.840 0.005 0.000 0.757 72 L CB -1.107 40.956 42.059 0.006 0.000 0.896 72 L HN 0.332 nan 8.230 nan 0.000 0.434 73 T N -0.568 113.982 114.554 -0.007 0.000 2.852 73 T HA -0.092 4.258 4.350 0.000 0.000 0.256 73 T C 1.956 176.648 174.700 -0.014 0.000 1.038 73 T CA 1.348 63.442 62.100 -0.010 0.000 1.141 73 T CB -0.268 68.592 68.868 -0.012 0.000 0.869 73 T HN 0.325 nan 8.240 nan 0.000 0.439 74 V N 2.665 122.568 119.914 -0.017 0.000 2.490 74 V HA -0.183 3.937 4.120 0.000 0.000 0.250 74 V C 2.494 178.573 176.094 -0.025 0.000 1.061 74 V CA 1.834 64.121 62.300 -0.023 0.000 1.064 74 V CB -1.111 30.695 31.823 -0.028 0.000 0.670 74 V HN 0.502 nan 8.190 nan 0.000 0.461 75 R N 1.122 121.609 120.500 -0.021 0.000 2.096 75 R HA -0.172 4.168 4.340 0.000 0.000 0.235 75 R C 2.255 178.546 176.300 -0.014 0.000 1.127 75 R CA 2.042 58.130 56.100 -0.020 0.000 0.968 75 R CB -0.705 29.587 30.300 -0.013 0.000 0.861 75 R HN 0.651 nan 8.270 nan 0.000 0.440 76 E N 0.542 120.734 120.200 -0.012 0.000 2.072 76 E HA -0.132 4.218 4.350 0.000 0.000 0.190 76 E C 1.315 177.903 176.600 -0.020 0.000 0.982 76 E CA 0.967 57.359 56.400 -0.012 0.000 0.803 76 E CB 0.080 29.775 29.700 -0.009 0.000 0.755 76 E HN 0.357 nan 8.360 nan 0.000 0.453 77 N N 0.420 119.107 118.700 -0.021 0.000 2.244 77 N HA -0.127 4.614 4.740 0.000 0.000 0.183 77 N C 1.549 177.039 175.510 -0.033 0.000 1.016 77 N CA 0.456 53.490 53.050 -0.026 0.000 0.866 77 N CB -0.126 38.348 38.487 -0.022 0.000 0.980 77 N HN 0.142 nan 8.380 nan 0.000 0.430 78 L N 0.801 122.005 121.223 -0.030 0.000 2.007 78 L HA 0.047 4.387 4.340 0.000 0.000 0.205 78 L C 2.072 178.920 176.870 -0.038 0.000 1.073 78 L CA 1.492 56.312 54.840 -0.032 0.000 0.744 78 L CB -1.182 40.860 42.059 -0.028 0.000 0.898 78 L HN 0.121 nan 8.230 nan 0.000 0.435 79 A N -0.772 122.033 122.820 -0.026 0.000 1.884 79 A HA -0.331 3.989 4.320 0.000 0.000 0.219 79 A C 2.210 179.764 177.584 -0.051 0.000 1.197 79 A CA 2.328 54.351 52.037 -0.023 0.000 0.637 79 A CB -0.857 18.137 19.000 -0.009 0.000 0.827 79 A HN 0.593 nan 8.150 nan 0.000 0.450 80 E N -1.231 118.935 120.200 -0.057 0.000 2.085 80 E HA -0.118 4.232 4.350 0.000 0.000 0.194 80 E C 2.122 178.642 176.600 -0.134 0.000 0.994 80 E CA 0.874 57.228 56.400 -0.077 0.000 0.801 80 E CB -0.376 29.289 29.700 -0.058 0.000 0.743 80 E HN 0.635 nan 8.360 nan 0.000 0.453 81 G N 0.104 108.819 108.800 -0.142 0.000 2.443 81 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 81 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 81 G C 1.600 176.280 174.900 -0.367 0.000 1.131 81 G CA 0.491 45.454 45.100 -0.228 0.000 0.775 81 G HN 0.103 nan 8.290 nan 0.000 0.547 82 V N 0.795 120.576 119.914 -0.221 0.000 2.300 82 V HA 0.039 4.159 4.120 0.000 0.000 0.241 82 V C 2.641 178.623 176.094 -0.186 0.000 1.034 82 V CA 0.871 63.064 62.300 -0.178 0.000 1.021 82 V CB -0.445 31.357 31.823 -0.035 0.000 0.662 82 V HN 0.290 nan 8.190 nan 0.000 0.458 83 L N 0.331 121.482 121.223 -0.121 0.000 2.651 83 L HA -0.121 4.219 4.340 0.000 0.000 0.236 83 L C 2.468 179.277 176.870 -0.101 0.000 1.173 83 L CA 0.716 55.510 54.840 -0.077 0.000 0.843 83 L CB -0.573 41.458 42.059 -0.047 0.000 0.964 83 L HN 0.370 nan 8.230 nan 0.000 0.454 84 E N 0.387 120.452 120.200 -0.226 0.000 2.006 84 E HA -0.148 4.202 4.350 0.000 0.000 0.192 84 E C 2.176 178.772 176.600 -0.007 0.000 0.993 84 E CA 1.595 57.869 56.400 -0.209 0.000 0.808 84 E CB -0.326 29.077 29.700 -0.496 0.000 0.764 84 E HN 0.539 nan 8.360 nan 0.000 0.449 85 F N 0.847 120.802 119.950 0.008 0.000 2.293 85 F HA -0.007 4.520 4.527 0.000 0.000 0.297 85 F C 2.544 178.346 175.800 0.005 0.000 1.089 85 F CA -0.217 57.787 58.000 0.007 0.000 1.377 85 F CB -0.204 38.802 39.000 0.010 0.000 1.051 85 F HN -0.055 nan 8.300 nan 0.000 0.511 86 L N 0.720 122.031 121.223 0.146 0.000 1.991 86 L HA -0.231 4.109 4.340 0.000 0.000 0.221 86 L C -0.319 176.586 176.870 0.058 0.000 1.079 86 L CA 2.202 57.093 54.840 0.085 0.000 0.778 86 L CB -1.901 40.183 42.059 0.041 0.000 0.893 86 L HN 0.078 nan 8.230 nan 0.000 0.437 87 P HA -0.205 nan 4.420 nan 0.000 0.215 87 P C 1.099 178.411 177.300 0.021 0.000 1.157 87 P CA 1.638 64.750 63.100 0.020 0.000 0.868 87 P CB -0.051 31.657 31.700 0.013 0.000 0.788 88 E N -1.559 118.664 120.200 0.039 0.000 2.427 88 E HA -0.041 4.309 4.350 0.000 0.000 0.196 88 E C 1.923 178.540 176.600 0.028 0.000 1.028 88 E CA 0.796 57.213 56.400 0.028 0.000 0.864 88 E CB -1.094 28.623 29.700 0.029 0.000 0.813 88 E HN 0.175 nan 8.360 nan 0.000 0.514 89 M N 0.341 119.969 119.600 0.048 0.000 2.160 89 M HA -0.062 4.418 4.480 0.000 0.000 0.264 89 M C 1.954 178.268 176.300 0.023 0.000 1.073 89 M CA 1.018 56.343 55.300 0.041 0.000 1.142 89 M CB 0.037 32.682 32.600 0.076 0.000 1.358 89 M HN 0.141 nan 8.290 nan 0.000 0.422 90 V N 0.752 120.678 119.914 0.019 0.000 2.261 90 V HA -0.264 3.856 4.120 0.000 0.000 0.246 90 V C 2.329 178.420 176.094 -0.005 0.000 1.047 90 V CA 1.603 63.904 62.300 0.002 0.000 1.015 90 V CB -0.749 31.070 31.823 -0.007 0.000 0.642 90 V HN 0.446 nan 8.190 nan 0.000 0.446 91 L N -0.079 121.140 121.223 -0.007 0.000 2.079 91 L HA -0.133 4.207 4.340 0.000 0.000 0.210 91 L C 2.490 179.355 176.870 -0.008 0.000 1.081 91 L CA 2.410 57.242 54.840 -0.013 0.000 0.752 91 L CB -0.896 41.152 42.059 -0.018 0.000 0.896 91 L HN 0.288 nan 8.230 nan 0.000 0.433 92 S N -1.017 114.682 115.700 -0.002 0.000 2.356 92 S HA -0.219 4.251 4.470 0.000 0.000 0.223 92 S C 1.935 176.536 174.600 0.002 0.000 1.032 92 S CA 1.590 59.789 58.200 -0.001 0.000 1.005 92 S CB -0.177 63.023 63.200 -0.001 0.000 0.867 92 S HN 0.702 nan 8.310 nan 0.000 0.449 93 Q N 0.059 119.861 119.800 0.004 0.000 2.167 93 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 93 Q C 2.093 178.099 176.000 0.010 0.000 0.970 93 Q CA 0.946 56.754 55.803 0.008 0.000 0.855 93 Q CB -0.121 28.622 28.738 0.009 0.000 0.911 93 Q HN 0.488 nan 8.270 nan 0.000 0.438 94 I N 0.986 121.557 120.570 0.000 0.000 2.142 94 I HA -0.268 3.903 4.170 0.000 0.000 0.240 94 I C 2.205 178.325 176.117 0.004 0.000 1.078 94 I CA 1.346 62.642 61.300 -0.005 0.000 1.343 94 I CB -0.807 37.183 38.000 -0.017 0.000 1.046 94 I HN 0.210 nan 8.210 nan 0.000 0.405 95 K N 0.911 121.312 120.400 0.002 0.000 2.034 95 K HA -0.264 4.056 4.320 0.000 0.000 0.214 95 K C 2.056 178.667 176.600 0.018 0.000 1.051 95 K CA 2.338 58.629 56.287 0.006 0.000 0.931 95 K CB -0.473 32.028 32.500 0.002 0.000 0.715 95 K HN 0.606 nan 8.250 nan 0.000 0.446 96 Q N -0.379 119.433 119.800 0.020 0.000 2.187 96 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 96 Q C 2.048 178.079 176.000 0.053 0.000 0.957 96 Q CA 1.741 57.560 55.803 0.027 0.000 0.857 96 Q CB -0.206 28.542 28.738 0.016 0.000 0.929 96 Q HN 0.041 nan 8.270 nan 0.000 0.453 97 S N 0.656 116.398 115.700 0.070 0.000 2.356 97 S HA -0.170 4.300 4.470 0.000 0.000 0.223 97 S C 1.615 176.348 174.600 0.222 0.000 1.032 97 S CA 1.462 59.753 58.200 0.153 0.000 1.005 97 S CB -0.374 62.895 63.200 0.116 0.000 0.867 97 S HN 0.511 nan 8.310 nan 0.000 0.449 98 N N 1.294 120.051 118.700 0.094 0.000 2.036 98 N HA -0.065 4.675 4.740 0.000 0.000 0.195 98 N C 1.886 177.451 175.510 0.091 0.000 1.037 98 N CA 1.551 54.642 53.050 0.068 0.000 0.855 98 N CB -1.357 37.142 38.487 0.021 0.000 1.033 98 N HN 0.501 nan 8.380 nan 0.000 0.423 99 G N 1.042 109.880 108.800 0.062 0.000 2.529 99 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 99 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 99 G C 1.556 176.483 174.900 0.044 0.000 1.177 99 G CA 1.180 46.306 45.100 0.043 0.000 0.773 99 G HN 0.296 nan 8.290 nan 0.000 0.573 100 N N 0.594 119.321 118.700 0.044 0.000 2.025 100 N HA -0.091 4.649 4.740 0.000 0.000 0.194 100 N C 1.912 177.404 175.510 -0.029 0.000 1.044 100 N CA 1.541 54.583 53.050 -0.014 0.000 0.851 100 N CB -0.902 37.546 38.487 -0.065 0.000 1.036 100 N HN 0.518 nan 8.380 nan 0.000 0.422 101 H N 0.196 119.265 119.070 -0.003 0.000 2.390 101 H HA 0.022 4.578 4.556 0.000 0.000 0.298 101 H C 2.212 177.538 175.328 -0.002 0.000 1.106 101 H CA 1.480 57.526 56.048 -0.002 0.000 1.297 101 H CB 0.064 29.824 29.762 -0.003 0.000 1.375 101 H HN 0.157 nan 8.280 nan 0.000 0.509 102 R N 0.212 120.782 120.500 0.116 0.000 2.070 102 R HA -0.057 4.283 4.340 0.000 0.000 0.232 102 R C 2.462 178.782 176.300 0.034 0.000 1.138 102 R CA 1.367 57.504 56.100 0.062 0.000 0.936 102 R CB -0.093 30.234 30.300 0.045 0.000 0.839 102 R HN 0.239 nan 8.270 nan 0.000 0.429 103 R N -0.231 120.282 120.500 0.021 0.000 2.096 103 R HA -0.171 4.169 4.340 0.000 0.000 0.240 103 R C 2.539 178.837 176.300 -0.002 0.000 1.139 103 R CA 1.879 57.982 56.100 0.005 0.000 0.952 103 R CB -0.457 29.841 30.300 -0.002 0.000 0.854 103 R HN 0.184 nan 8.270 nan 0.000 0.436 104 S N 0.656 116.349 115.700 -0.012 0.000 2.359 104 S HA -0.124 4.346 4.470 0.000 0.000 0.224 104 S C 1.882 176.481 174.600 -0.002 0.000 1.035 104 S CA 1.095 59.281 58.200 -0.023 0.000 1.018 104 S CB -0.264 62.897 63.200 -0.065 0.000 0.876 104 S HN 0.278 nan 8.310 nan 0.000 0.448 105 L N 0.981 122.215 121.223 0.018 0.000 1.994 105 L HA 0.047 4.387 4.340 0.000 0.000 0.208 105 L C 2.230 179.109 176.870 0.015 0.000 1.071 105 L CA 1.814 56.669 54.840 0.025 0.000 0.745 105 L CB -1.615 40.469 42.059 0.041 0.000 0.892 105 L HN 0.365 nan 8.230 nan 0.000 0.431 106 L N 0.683 121.915 121.223 0.014 0.000 2.083 106 L HA -0.202 4.138 4.340 0.000 0.000 0.209 106 L C 2.783 179.656 176.870 0.005 0.000 1.083 106 L CA 1.966 56.812 54.840 0.010 0.000 0.752 106 L CB -0.980 41.085 42.059 0.010 0.000 0.899 106 L HN 0.494 nan 8.230 nan 0.000 0.433 107 E N -0.292 119.909 120.200 0.003 0.000 2.153 107 E HA -0.272 4.078 4.350 0.000 0.000 0.194 107 E C 2.267 178.867 176.600 0.000 0.000 0.988 107 E CA 1.164 57.564 56.400 -0.000 0.000 0.811 107 E CB -0.080 29.617 29.700 -0.004 0.000 0.746 107 E HN 0.416 nan 8.360 nan 0.000 0.466 108 R N -0.025 120.476 120.500 0.002 0.000 2.275 108 R HA 0.111 4.451 4.340 0.000 0.000 0.199 108 R C 2.319 178.621 176.300 0.004 0.000 0.989 108 R CA 0.003 56.104 56.100 0.002 0.000 1.016 108 R CB 0.114 30.416 30.300 0.003 0.000 0.918 108 R HN 0.271 nan 8.270 nan 0.000 0.473 109 L N -0.871 120.355 121.223 0.005 0.000 2.240 109 L HA -0.063 4.277 4.340 0.000 0.000 0.211 109 L C 2.047 178.919 176.870 0.003 0.000 1.106 109 L CA 1.062 55.904 54.840 0.005 0.000 0.793 109 L CB 0.094 42.157 42.059 0.006 0.000 0.927 109 L HN 0.102 nan 8.230 nan 0.000 0.446 110 T N -1.786 112.769 114.554 0.002 0.000 3.044 110 T HA -0.016 4.334 4.350 0.000 0.000 0.255 110 T C 0.764 175.464 174.700 0.001 0.000 1.073 110 T CA -0.021 62.080 62.100 0.002 0.000 1.125 110 T CB 0.155 69.024 68.868 0.001 0.000 0.908 110 T HN 0.074 nan 8.240 nan 0.000 0.480 111 Q N 1.620 121.421 119.800 0.000 0.000 2.395 111 Q HA 0.259 4.599 4.340 0.000 0.000 0.271 111 Q C 0.097 176.097 176.000 0.000 0.000 1.026 111 Q CA -0.080 55.723 55.803 -0.000 0.000 0.900 111 Q CB 0.872 29.609 28.738 -0.001 0.000 1.266 111 Q HN 0.333 nan 8.270 nan 0.000 0.430 112 V N 0.000 119.914 119.914 -0.000 0.000 2.409 112 V HA 0.000 4.120 4.120 0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 112 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556