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 3a5p_1_C DATA FIRST_RESID 2 DATA SEQUENCE VWSVQIVDNA GLGANLALYP SGNSSTVPRY VTVTGYAPIT FSEIGPKTVH DATA SEQUENCE QSWYITVHNG DDRAFQLGYE GGGVATATFT AGGNVSISTG FGDAQHLTLK DATA SEQUENCE KLA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.004 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 2 V CB 0.000 31.729 31.823 -0.156 0.000 1.184 3 W N 0.010 121.169 121.300 -0.234 0.000 3.146 3 W HA 0.875 5.535 4.660 0.000 0.000 0.319 3 W C -1.236 175.149 176.519 -0.223 0.000 1.258 3 W CA -0.629 56.503 57.345 -0.355 0.000 1.189 3 W CB 1.010 30.133 29.460 -0.561 0.000 1.412 3 W HN 0.734 nan 8.180 nan 0.000 0.567 4 S N 0.658 116.362 115.700 0.006 0.000 2.648 4 S HA 0.747 5.217 4.470 0.000 0.000 0.305 4 S C -0.743 173.886 174.600 0.047 0.000 1.094 4 S CA -0.663 57.499 58.200 -0.063 0.000 0.983 4 S CB 2.373 65.528 63.200 -0.076 0.000 1.101 4 S HN 0.305 nan 8.310 nan 0.000 0.514 5 V N 2.387 122.261 119.914 -0.066 0.000 2.555 5 V HA 0.510 4.631 4.120 0.000 0.000 0.302 5 V C -0.747 175.271 176.094 -0.128 0.000 1.038 5 V CA -0.694 61.512 62.300 -0.157 0.000 0.887 5 V CB 1.722 33.300 31.823 -0.408 0.000 0.991 5 V HN 0.735 nan 8.190 nan 0.000 0.434 6 Q N 4.450 124.196 119.800 -0.090 0.000 2.365 6 Q HA 0.665 5.005 4.340 0.000 0.000 0.269 6 Q C -0.837 175.162 176.000 -0.002 0.000 1.061 6 Q CA -0.560 55.216 55.803 -0.046 0.000 0.816 6 Q CB 3.253 31.980 28.738 -0.019 0.000 1.325 6 Q HN 0.866 nan 8.270 nan 0.000 0.446 7 I N -1.996 118.587 120.570 0.023 0.000 2.603 7 I HA 0.764 4.934 4.170 0.000 0.000 0.300 7 I C -0.606 175.577 176.117 0.110 0.000 1.017 7 I CA -1.264 60.109 61.300 0.122 0.000 1.098 7 I CB 1.964 40.023 38.000 0.100 0.000 1.279 7 I HN 0.130 nan 8.210 nan 0.000 0.437 8 V N 3.544 123.581 119.914 0.205 0.000 2.443 8 V HA 0.260 4.380 4.120 0.000 0.000 0.293 8 V C -0.901 175.312 176.094 0.200 0.000 1.021 8 V CA -0.227 62.160 62.300 0.146 0.000 0.848 8 V CB 1.517 33.407 31.823 0.112 0.000 0.998 8 V HN 0.792 nan 8.190 nan 0.000 0.424 9 D N 3.938 124.397 120.400 0.097 0.000 2.500 9 D HA 0.212 4.852 4.640 0.000 0.000 0.219 9 D C 0.342 176.691 176.300 0.081 0.000 1.137 9 D CA -0.142 53.902 54.000 0.074 0.000 0.946 9 D CB 0.392 41.181 40.800 -0.018 0.000 1.022 9 D HN 0.410 nan 8.370 nan 0.000 0.518 10 N N 2.181 120.954 118.700 0.121 0.000 2.376 10 N HA 0.214 4.954 4.740 0.000 0.000 0.249 10 N C 0.164 175.724 175.510 0.084 0.000 1.140 10 N CA -0.040 53.060 53.050 0.084 0.000 0.870 10 N CB 1.295 39.827 38.487 0.075 0.000 1.124 10 N HN 0.385 nan 8.380 nan 0.000 0.505 11 A N -1.021 121.851 122.820 0.086 0.000 2.600 11 A HA 0.506 4.826 4.320 0.000 0.000 0.252 11 A C 1.270 178.883 177.584 0.048 0.000 1.200 11 A CA 0.196 52.280 52.037 0.078 0.000 0.981 11 A CB 0.005 19.075 19.000 0.116 0.000 1.207 11 A HN 0.155 nan 8.150 nan 0.000 0.577 12 G N 0.155 108.975 108.800 0.033 0.000 2.225 12 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 12 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 12 G C 0.803 175.709 174.900 0.010 0.000 1.024 12 G CA 0.710 45.822 45.100 0.020 0.000 0.784 12 G HN 0.495 nan 8.290 nan 0.000 0.507 13 L N -0.339 120.879 121.223 -0.008 0.000 2.141 13 L HA 0.192 4.532 4.340 0.000 0.000 0.209 13 L C 2.705 179.555 176.870 -0.032 0.000 1.094 13 L CA 1.250 56.072 54.840 -0.029 0.000 0.763 13 L CB -0.764 41.237 42.059 -0.097 0.000 0.908 13 L HN 0.912 nan 8.230 nan 0.000 0.437 14 G N 0.387 109.164 108.800 -0.037 0.000 2.651 14 G HA2 -0.479 3.482 3.960 0.000 0.000 0.315 14 G HA3 -0.479 3.482 3.960 0.000 0.000 0.315 14 G C 0.970 175.843 174.900 -0.045 0.000 1.258 14 G CA 0.700 45.780 45.100 -0.033 0.000 1.002 14 G HN 0.449 nan 8.290 nan 0.000 0.551 15 A N 0.118 122.922 122.820 -0.027 0.000 2.209 15 A HA 0.122 4.442 4.320 0.000 0.000 0.212 15 A C 1.935 179.506 177.584 -0.021 0.000 1.158 15 A CA 1.825 53.847 52.037 -0.025 0.000 0.742 15 A CB -0.533 18.462 19.000 -0.009 0.000 0.790 15 A HN 0.675 nan 8.150 nan 0.000 0.472 16 N N -1.128 117.560 118.700 -0.020 0.000 2.521 16 N HA 0.126 4.866 4.740 0.000 0.000 0.188 16 N C -0.143 175.343 175.510 -0.039 0.000 1.146 16 N CA -0.084 52.963 53.050 -0.004 0.000 0.893 16 N CB 0.120 38.620 38.487 0.022 0.000 0.975 16 N HN 0.437 nan 8.380 nan 0.000 0.451 17 L N 0.490 121.649 121.223 -0.107 0.000 2.322 17 L HA 0.737 5.077 4.340 0.000 0.000 0.281 17 L C -1.004 175.758 176.870 -0.180 0.000 1.014 17 L CA -0.633 54.085 54.840 -0.204 0.000 0.815 17 L CB 1.381 43.225 42.059 -0.359 0.000 1.247 17 L HN -0.149 nan 8.230 nan 0.000 0.421 18 A N 4.412 127.121 122.820 -0.184 0.000 2.587 18 A HA 0.796 5.117 4.320 0.000 0.000 0.293 18 A C -2.152 175.232 177.584 -0.333 0.000 1.087 18 A CA -0.555 51.312 52.037 -0.283 0.000 0.692 18 A CB 1.546 20.359 19.000 -0.313 0.000 1.291 18 A HN 0.828 nan 8.150 nan 0.000 0.407 19 L N 0.699 121.627 121.223 -0.491 0.000 2.385 19 L HA 0.870 5.210 4.340 0.000 0.000 0.273 19 L C -1.937 174.615 176.870 -0.531 0.000 0.990 19 L CA -0.382 54.253 54.840 -0.342 0.000 0.821 19 L CB 1.369 43.310 42.059 -0.198 0.000 1.279 19 L HN 0.636 nan 8.230 nan 0.000 0.412 20 Y N 4.430 124.787 120.300 0.096 0.000 2.512 20 Y HA 0.568 5.118 4.550 0.000 0.000 0.348 20 Y C -1.968 174.001 175.900 0.115 0.000 0.990 20 Y CA -1.786 56.378 58.100 0.107 0.000 1.033 20 Y CB 1.501 40.052 38.460 0.151 0.000 1.259 20 Y HN 0.481 nan 8.280 nan 0.000 0.461 21 P HA 0.049 nan 4.420 nan 0.000 0.230 21 P C -0.374 176.986 177.300 0.099 0.000 1.168 21 P CA 0.813 64.043 63.100 0.217 0.000 0.793 21 P CB 0.631 32.401 31.700 0.118 0.000 0.851 22 S N -3.663 112.042 115.700 0.008 0.000 2.636 22 S HA 0.492 4.963 4.470 0.000 0.000 0.266 22 S C 0.799 175.347 174.600 -0.086 0.000 1.147 22 S CA -0.243 57.929 58.200 -0.046 0.000 0.815 22 S CB 0.413 63.588 63.200 -0.041 0.000 1.119 22 S HN -0.027 nan 8.310 nan 0.000 0.470 23 G N 0.381 109.128 108.800 -0.089 0.000 3.026 23 G HA2 0.153 4.113 3.960 0.000 0.000 0.208 23 G HA3 0.153 4.113 3.960 0.000 0.000 0.208 23 G C 0.255 175.091 174.900 -0.105 0.000 1.169 23 G CA -0.356 44.686 45.100 -0.097 0.000 0.788 23 G HN 0.663 nan 8.290 nan 0.000 0.533 24 N N 0.417 119.050 118.700 -0.112 0.000 2.444 24 N HA 0.142 4.882 4.740 0.000 0.000 0.255 24 N C -0.170 175.232 175.510 -0.181 0.000 1.255 24 N CA -0.015 52.962 53.050 -0.122 0.000 0.933 24 N CB 0.817 39.239 38.487 -0.107 0.000 1.143 24 N HN 0.057 nan 8.380 nan 0.000 0.453 25 S N 0.281 115.877 115.700 -0.174 0.000 2.528 25 S HA 0.285 4.755 4.470 0.000 0.000 0.277 25 S C -0.261 174.159 174.600 -0.299 0.000 1.297 25 S CA -0.143 57.917 58.200 -0.233 0.000 1.052 25 S CB 0.399 63.505 63.200 -0.158 0.000 0.917 25 S HN 0.541 nan 8.310 nan 0.000 0.492 26 S N 1.577 116.987 115.700 -0.485 0.000 2.703 26 S HA 0.524 4.995 4.470 0.000 0.000 0.273 26 S C 0.545 174.725 174.600 -0.699 0.000 1.178 26 S CA 0.118 58.027 58.200 -0.484 0.000 0.838 26 S CB 0.764 63.703 63.200 -0.436 0.000 1.178 26 S HN 0.887 nan 8.310 nan 0.000 0.494 27 T N -0.667 113.614 114.554 -0.454 0.000 3.001 27 T HA 0.316 4.666 4.350 0.000 0.000 0.251 27 T C 0.955 175.537 174.700 -0.197 0.000 1.040 27 T CA 0.645 62.565 62.100 -0.300 0.000 0.985 27 T CB -0.600 68.215 68.868 -0.089 0.000 1.011 27 T HN 0.973 nan 8.240 nan 0.000 0.509 28 V N -0.106 119.644 119.914 -0.272 0.000 3.133 28 V HA 0.519 4.639 4.120 0.000 0.000 0.305 28 V C -2.819 173.208 176.094 -0.113 0.000 1.084 28 V CA -2.435 59.789 62.300 -0.126 0.000 1.089 28 V CB 0.004 31.767 31.823 -0.100 0.000 1.073 28 V HN -0.022 nan 8.190 nan 0.000 0.477 29 P HA 0.354 nan 4.420 nan 0.000 0.266 29 P C -0.847 176.304 177.300 -0.250 0.000 1.195 29 P CA 0.049 63.104 63.100 -0.075 0.000 0.768 29 P CB 0.352 31.946 31.700 -0.177 0.000 0.838 30 R N 1.960 122.357 120.500 -0.172 0.000 2.732 30 R HA 0.613 4.953 4.340 0.000 0.000 0.278 30 R C -1.022 175.142 176.300 -0.226 0.000 0.976 30 R CA -0.749 55.261 56.100 -0.151 0.000 0.963 30 R CB 0.688 30.973 30.300 -0.025 0.000 1.150 30 R HN 0.437 nan 8.270 nan 0.000 0.478 31 Y N 0.131 120.609 120.300 0.296 0.000 2.391 31 Y HA 0.521 5.071 4.550 0.000 0.000 0.341 31 Y C -0.547 175.540 175.900 0.312 0.000 0.965 31 Y CA -0.956 57.349 58.100 0.342 0.000 1.067 31 Y CB 1.979 40.610 38.460 0.285 0.000 1.199 31 Y HN 0.100 nan 8.280 nan 0.000 0.450 32 V N 2.939 123.149 119.914 0.494 0.000 2.448 32 V HA 0.569 4.689 4.120 0.000 0.000 0.295 32 V C -0.292 175.988 176.094 0.310 0.000 1.025 32 V CA -0.751 61.758 62.300 0.347 0.000 0.859 32 V CB 1.821 33.910 31.823 0.444 0.000 0.988 32 V HN 0.873 nan 8.190 nan 0.000 0.431 33 T N 2.029 116.709 114.554 0.211 0.000 2.856 33 T HA 0.824 5.174 4.350 0.000 0.000 0.283 33 T C -0.842 173.916 174.700 0.098 0.000 1.008 33 T CA -0.741 61.478 62.100 0.199 0.000 0.997 33 T CB 1.806 70.832 68.868 0.265 0.000 0.992 33 T HN 0.311 nan 8.240 nan 0.000 0.454 34 V N 2.663 122.661 119.914 0.140 0.000 2.525 34 V HA 0.356 4.476 4.120 0.000 0.000 0.299 34 V C 0.421 176.667 176.094 0.252 0.000 1.034 34 V CA -1.001 61.374 62.300 0.125 0.000 0.863 34 V CB 1.764 33.626 31.823 0.065 0.000 0.999 34 V HN 1.147 nan 8.190 nan 0.000 0.423 35 T N 3.955 118.615 114.554 0.177 0.000 2.800 35 T HA 0.336 4.686 4.350 0.000 0.000 0.283 35 T C 1.294 176.076 174.700 0.136 0.000 0.999 35 T CA 1.502 63.683 62.100 0.135 0.000 1.176 35 T CB 0.141 69.060 68.868 0.085 0.000 0.973 35 T HN 1.576 nan 8.240 nan 0.000 0.519 36 G N 2.475 111.286 108.800 0.019 0.000 2.194 36 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 36 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 36 G C -0.166 174.518 174.900 -0.360 0.000 0.987 36 G CA -0.366 44.618 45.100 -0.193 0.000 0.635 36 G HN 0.686 nan 8.290 nan 0.000 0.520 37 Y N 0.666 120.994 120.300 0.048 0.000 2.567 37 Y HA 0.732 5.282 4.550 0.000 0.000 0.333 37 Y C 0.774 176.711 175.900 0.061 0.000 1.106 37 Y CA -0.504 57.631 58.100 0.058 0.000 1.157 37 Y CB 1.541 40.048 38.460 0.079 0.000 1.277 37 Y HN 0.420 nan 8.280 nan 0.000 0.490 38 A N 3.275 126.233 122.820 0.230 0.000 2.477 38 A HA 0.375 4.695 4.320 0.000 0.000 0.246 38 A C -2.377 175.314 177.584 0.179 0.000 1.078 38 A CA -1.247 50.883 52.037 0.155 0.000 0.770 38 A CB -0.678 18.392 19.000 0.116 0.000 1.011 38 A HN 0.433 nan 8.150 nan 0.000 0.494 39 P HA 0.281 nan 4.420 nan 0.000 0.272 39 P C -0.688 176.732 177.300 0.199 0.000 1.223 39 P CA 0.098 63.321 63.100 0.205 0.000 0.784 39 P CB 0.474 32.295 31.700 0.203 0.000 0.923 40 I N 1.140 121.853 120.570 0.237 0.000 2.336 40 I HA 0.221 4.391 4.170 0.000 0.000 0.292 40 I C 0.505 176.745 176.117 0.206 0.000 0.991 40 I CA -0.206 61.173 61.300 0.132 0.000 1.227 40 I CB 1.089 39.148 38.000 0.099 0.000 1.366 40 I HN 0.143 nan 8.210 nan 0.000 0.466 41 T N 6.288 120.888 114.554 0.077 0.000 2.795 41 T HA 0.536 4.886 4.350 0.000 0.000 0.282 41 T C -0.562 174.079 174.700 -0.098 0.000 0.980 41 T CA -0.265 61.899 62.100 0.106 0.000 1.012 41 T CB 0.589 69.561 68.868 0.172 0.000 0.936 41 T HN 0.143 nan 8.240 nan 0.000 0.457 42 F N 2.526 122.471 119.950 -0.009 0.000 2.467 42 F HA 0.632 5.159 4.527 0.000 0.000 0.336 42 F C 0.804 176.686 175.800 0.136 0.000 1.123 42 F CA -0.513 57.508 58.000 0.036 0.000 0.964 42 F CB 1.708 40.790 39.000 0.136 0.000 1.136 42 F HN 0.689 nan 8.300 nan 0.000 0.447 43 S N 0.878 116.699 115.700 0.202 0.000 2.661 43 S HA 0.351 4.821 4.470 0.000 0.000 0.268 43 S C -0.774 173.927 174.600 0.167 0.000 1.162 43 S CA -1.103 57.270 58.200 0.288 0.000 0.817 43 S CB 1.471 64.790 63.200 0.199 0.000 1.141 43 S HN 0.604 nan 8.310 nan 0.000 0.477 44 E N 0.542 120.874 120.200 0.219 0.000 2.336 44 E HA 0.307 4.657 4.350 0.000 0.000 0.214 44 E C -0.608 176.164 176.600 0.287 0.000 1.144 44 E CA -0.138 56.330 56.400 0.113 0.000 1.294 44 E CB -0.179 29.558 29.700 0.062 0.000 1.263 44 E HN 0.448 nan 8.360 nan 0.000 0.439 45 I N 1.579 122.325 120.570 0.294 0.000 2.517 45 I HA 0.034 4.204 4.170 0.000 0.000 0.285 45 I C 1.106 177.399 176.117 0.292 0.000 1.106 45 I CA -0.024 61.435 61.300 0.265 0.000 1.402 45 I CB 0.657 38.797 38.000 0.235 0.000 1.399 45 I HN 0.105 nan 8.210 nan 0.000 0.535 46 G N 7.435 116.360 108.800 0.209 0.000 2.583 46 G HA2 0.638 4.599 3.960 0.000 0.000 0.280 46 G HA3 0.638 4.599 3.960 0.000 0.000 0.280 46 G C -2.304 172.571 174.900 -0.040 0.000 1.376 46 G CA -0.726 44.384 45.100 0.017 0.000 1.043 46 G HN 0.455 nan 8.290 nan 0.000 0.538 47 P HA 0.291 nan 4.420 nan 0.000 0.279 47 P C -0.726 176.297 177.300 -0.462 0.000 1.276 47 P CA -0.691 62.294 63.100 -0.191 0.000 0.801 47 P CB 0.990 32.621 31.700 -0.116 0.000 1.127 48 K N -0.006 120.051 120.400 -0.570 0.000 2.416 48 K HA 0.135 4.455 4.320 0.000 0.000 0.283 48 K C 0.836 177.210 176.600 -0.377 0.000 1.037 48 K CA 0.312 56.175 56.287 -0.707 0.000 0.995 48 K CB 0.124 32.371 32.500 -0.422 0.000 0.938 48 K HN 0.567 nan 8.250 nan 0.000 0.475 49 T N -0.279 114.063 114.554 -0.354 0.000 2.959 49 T HA 0.069 4.419 4.350 0.000 0.000 0.254 49 T C 0.780 175.270 174.700 -0.351 0.000 1.003 49 T CA 0.117 62.054 62.100 -0.272 0.000 0.950 49 T CB -0.159 68.584 68.868 -0.208 0.000 1.090 49 T HN 0.324 nan 8.240 nan 0.000 0.503 50 V N 0.479 120.206 119.914 -0.310 0.000 3.133 50 V HA 0.375 4.495 4.120 0.000 0.000 0.305 50 V C 1.229 177.102 176.094 -0.368 0.000 1.084 50 V CA -0.427 61.672 62.300 -0.335 0.000 1.089 50 V CB 0.393 32.135 31.823 -0.135 0.000 1.073 50 V HN 0.307 nan 8.190 nan 0.000 0.477 51 H N 0.075 119.103 119.070 -0.070 0.000 2.551 51 H HA 0.197 4.753 4.556 0.000 0.000 0.266 51 H C 0.719 175.968 175.328 -0.132 0.000 0.964 51 H CA 0.263 56.258 56.048 -0.088 0.000 1.180 51 H CB 0.221 29.948 29.762 -0.059 0.000 1.408 51 H HN 0.736 nan 8.280 nan 0.000 0.563 52 Q N -0.040 119.709 119.800 -0.085 0.000 2.443 52 Q HA 0.104 4.444 4.340 0.000 0.000 0.232 52 Q C 1.552 177.326 176.000 -0.377 0.000 1.026 52 Q CA -0.061 55.603 55.803 -0.232 0.000 0.924 52 Q CB 0.785 29.348 28.738 -0.292 0.000 1.256 52 Q HN -0.000 nan 8.270 nan 0.000 0.519 53 S N -0.245 115.073 115.700 -0.637 0.000 2.382 53 S HA -0.091 4.379 4.470 0.000 0.000 0.228 53 S C -0.283 173.649 174.600 -1.114 0.000 1.027 53 S CA 1.153 58.704 58.200 -1.081 0.000 0.991 53 S CB -0.099 62.106 63.200 -1.658 0.000 0.823 53 S HN 0.504 nan 8.310 nan 0.000 0.469 54 W N -0.269 120.765 121.300 -0.442 0.000 2.902 54 W HA 0.647 5.307 4.660 0.000 0.000 0.346 54 W C -0.760 175.486 176.519 -0.455 0.000 1.139 54 W CA -1.417 55.573 57.345 -0.591 0.000 1.139 54 W CB 0.885 29.590 29.460 -1.258 0.000 1.439 54 W HN 0.116 nan 8.180 nan 0.000 0.558 55 Y N -0.981 119.272 120.300 -0.077 0.000 2.597 55 Y HA 0.852 5.402 4.550 0.000 0.000 0.340 55 Y C -1.364 174.524 175.900 -0.019 0.000 1.097 55 Y CA -2.175 55.917 58.100 -0.012 0.000 1.037 55 Y CB 1.302 39.738 38.460 -0.040 0.000 1.305 55 Y HN 0.346 nan 8.280 nan 0.000 0.463 56 I N 2.532 123.101 120.570 -0.001 0.000 2.478 56 I HA 0.347 4.517 4.170 0.000 0.000 0.287 56 I C -0.879 175.223 176.117 -0.025 0.000 1.042 56 I CA -0.734 60.374 61.300 -0.320 0.000 1.067 56 I CB 2.403 40.036 38.000 -0.610 0.000 1.233 56 I HN 0.725 nan 8.210 nan 0.000 0.431 57 T N 5.298 119.866 114.554 0.023 0.000 2.882 57 T HA 0.497 4.847 4.350 0.000 0.000 0.287 57 T C -0.114 174.492 174.700 -0.157 0.000 0.992 57 T CA -0.446 61.653 62.100 -0.002 0.000 1.076 57 T CB 1.892 70.817 68.868 0.095 0.000 0.961 57 T HN 0.197 nan 8.240 nan 0.000 0.490 58 V N 3.652 123.340 119.914 -0.377 0.000 2.448 58 V HA 0.362 4.482 4.120 0.000 0.000 0.295 58 V C -0.736 174.955 176.094 -0.671 0.000 1.025 58 V CA -0.869 61.052 62.300 -0.633 0.000 0.859 58 V CB 1.158 32.401 31.823 -0.967 0.000 0.988 58 V HN 0.868 nan 8.190 nan 0.000 0.431 59 H N 2.766 121.602 119.070 -0.390 0.000 2.466 59 H HA 0.422 4.979 4.556 0.000 0.000 0.338 59 H C 0.024 175.207 175.328 -0.242 0.000 1.091 59 H CA -0.433 55.461 56.048 -0.258 0.000 1.207 59 H CB 1.097 30.789 29.762 -0.117 0.000 1.466 59 H HN 0.549 nan 8.280 nan 0.000 0.493 60 N N 2.665 121.296 118.700 -0.114 0.000 2.558 60 N HA 0.247 4.987 4.740 0.000 0.000 0.233 60 N C 0.796 176.318 175.510 0.019 0.000 1.038 60 N CA 0.942 53.948 53.050 -0.074 0.000 0.934 60 N CB 0.048 38.465 38.487 -0.116 0.000 1.175 60 N HN 0.993 nan 8.380 nan 0.000 0.512 61 G N 4.351 113.186 108.800 0.059 0.000 2.591 61 G HA2 -0.383 3.577 3.960 0.000 0.000 0.298 61 G HA3 -0.383 3.577 3.960 0.000 0.000 0.298 61 G C 0.288 175.233 174.900 0.075 0.000 1.195 61 G CA 0.779 45.922 45.100 0.072 0.000 0.989 61 G HN 0.694 nan 8.290 nan 0.000 0.551 62 D N 0.830 121.266 120.400 0.060 0.000 2.340 62 D HA 0.298 4.938 4.640 0.000 0.000 0.217 62 D C -0.037 176.329 176.300 0.109 0.000 1.081 62 D CA 0.379 54.410 54.000 0.052 0.000 0.842 62 D CB 0.244 41.058 40.800 0.024 0.000 0.934 62 D HN 0.365 nan 8.370 nan 0.000 0.511 63 D N 1.076 121.547 120.400 0.117 0.000 2.217 63 D HA 0.150 4.790 4.640 0.000 0.000 0.243 63 D C -0.135 176.192 176.300 0.045 0.000 1.054 63 D CA -0.612 53.442 54.000 0.091 0.000 0.838 63 D CB 1.706 42.519 40.800 0.023 0.000 1.162 63 D HN 0.055 nan 8.370 nan 0.000 0.472 64 R N 1.308 121.785 120.500 -0.037 0.000 2.484 64 R HA 0.197 4.537 4.340 0.000 0.000 0.293 64 R C 0.451 176.548 176.300 -0.338 0.000 1.023 64 R CA 0.016 55.855 56.100 -0.435 0.000 1.037 64 R CB 0.662 30.772 30.300 -0.317 0.000 0.951 64 R HN 0.543 nan 8.270 nan 0.000 0.418 65 A N 5.213 127.725 122.820 -0.514 0.000 1.909 65 A HA 0.231 4.551 4.320 0.000 0.000 0.210 65 A C -0.154 177.246 177.584 -0.307 0.000 1.273 65 A CA 0.725 52.468 52.037 -0.491 0.000 0.654 65 A CB 0.092 18.553 19.000 -0.898 0.000 0.945 65 A HN 0.742 nan 8.150 nan 0.000 0.471 66 F N -3.688 116.142 119.950 -0.199 0.000 3.031 66 F HA 0.611 5.138 4.527 0.000 0.000 0.326 66 F C -1.089 174.623 175.800 -0.147 0.000 1.143 66 F CA -1.128 56.784 58.000 -0.146 0.000 0.871 66 F CB 0.824 39.763 39.000 -0.102 0.000 1.377 66 F HN 0.159 nan 8.300 nan 0.000 0.462 67 Q N 1.304 121.239 119.800 0.226 0.000 2.356 67 Q HA 0.768 5.109 4.340 0.000 0.000 0.270 67 Q C -2.079 174.023 176.000 0.169 0.000 1.058 67 Q CA -0.819 55.064 55.803 0.133 0.000 0.802 67 Q CB 2.577 31.324 28.738 0.015 0.000 1.303 67 Q HN 0.806 nan 8.270 nan 0.000 0.444 68 L N 1.774 123.103 121.223 0.177 0.000 2.334 68 L HA 0.767 5.107 4.340 0.000 0.000 0.273 68 L C 0.395 177.364 176.870 0.166 0.000 1.013 68 L CA -0.954 53.981 54.840 0.159 0.000 0.816 68 L CB 1.923 44.094 42.059 0.187 0.000 1.278 68 L HN 0.752 nan 8.230 nan 0.000 0.431 69 G N 0.537 109.426 108.800 0.148 0.000 2.471 69 G HA2 0.648 4.608 3.960 0.000 0.000 0.332 69 G HA3 0.648 4.608 3.960 0.000 0.000 0.332 69 G C -1.671 173.315 174.900 0.142 0.000 1.176 69 G CA -0.255 44.903 45.100 0.097 0.000 0.949 69 G HN 0.619 nan 8.290 nan 0.000 0.488 70 Y N -1.773 118.414 120.300 -0.188 0.000 2.638 70 Y HA 0.744 5.294 4.550 0.000 0.000 0.335 70 Y C -0.790 174.733 175.900 -0.628 0.000 1.155 70 Y CA -1.422 56.354 58.100 -0.540 0.000 1.046 70 Y CB 1.368 39.802 38.460 -0.043 0.000 1.303 70 Y HN 0.410 nan 8.280 nan 0.000 0.460 71 E N 0.948 120.592 120.200 -0.927 0.000 2.263 71 E HA 0.568 4.918 4.350 0.000 0.000 0.264 71 E C 0.427 177.208 176.600 0.301 0.000 0.923 71 E CA -0.033 56.228 56.400 -0.230 0.000 0.802 71 E CB 1.713 31.252 29.700 -0.269 0.000 1.228 71 E HN 1.172 nan 8.360 nan 0.000 0.417 72 G N 1.402 110.434 108.800 0.387 0.000 2.582 72 G HA2 -0.272 3.688 3.960 0.000 0.000 0.288 72 G HA3 -0.272 3.688 3.960 0.000 0.000 0.288 72 G C 0.352 175.471 174.900 0.364 0.000 1.247 72 G CA -0.214 45.088 45.100 0.338 0.000 0.972 72 G HN 0.712 nan 8.290 nan 0.000 0.557 73 G N 0.787 109.728 108.800 0.235 0.000 2.394 73 G HA2 0.658 4.618 3.960 0.000 0.000 0.298 73 G HA3 0.658 4.618 3.960 0.000 0.000 0.298 73 G C 0.629 175.581 174.900 0.087 0.000 1.087 73 G CA 1.033 46.212 45.100 0.132 0.000 1.035 73 G HN 1.567 nan 8.290 nan 0.000 0.420 74 G N 0.163 108.853 108.800 -0.184 0.000 2.527 74 G HA2 0.443 4.404 3.960 0.000 0.000 0.248 74 G HA3 0.443 4.404 3.960 0.000 0.000 0.248 74 G C -0.573 174.235 174.900 -0.153 0.000 1.231 74 G CA -0.199 44.621 45.100 -0.467 0.000 0.838 74 G HN 0.747 nan 8.290 nan 0.000 0.570 75 V N 1.074 120.974 119.914 -0.023 0.000 2.488 75 V HA 0.574 4.694 4.120 0.000 0.000 0.293 75 V C 0.220 176.348 176.094 0.057 0.000 1.027 75 V CA -0.892 61.423 62.300 0.026 0.000 0.862 75 V CB 1.352 33.197 31.823 0.037 0.000 1.008 75 V HN 1.110 nan 8.190 nan 0.000 0.428 76 A N 3.299 126.153 122.820 0.057 0.000 2.316 76 A HA 0.684 5.004 4.320 0.000 0.000 0.311 76 A C 0.352 177.967 177.584 0.053 0.000 1.339 76 A CA -0.206 51.884 52.037 0.089 0.000 0.960 76 A CB 0.143 19.221 19.000 0.130 0.000 1.152 76 A HN 0.705 nan 8.150 nan 0.000 0.547 77 T N 2.576 117.178 114.554 0.080 0.000 2.749 77 T HA 0.542 4.893 4.350 0.000 0.000 0.287 77 T C 0.189 174.951 174.700 0.103 0.000 0.970 77 T CA 0.094 62.234 62.100 0.066 0.000 0.980 77 T CB 1.190 70.088 68.868 0.050 0.000 0.924 77 T HN 0.871 nan 8.240 nan 0.000 0.456 78 A N 3.518 126.414 122.820 0.127 0.000 2.256 78 A HA 0.624 4.944 4.320 0.000 0.000 0.317 78 A C 0.349 177.979 177.584 0.077 0.000 1.318 78 A CA -0.668 51.438 52.037 0.116 0.000 0.894 78 A CB 0.337 19.502 19.000 0.275 0.000 1.165 78 A HN 0.684 nan 8.150 nan 0.000 0.525 79 T N 3.045 117.563 114.554 -0.060 0.000 2.758 79 T HA 0.517 4.867 4.350 0.000 0.000 0.285 79 T C -0.723 173.888 174.700 -0.149 0.000 0.981 79 T CA 0.190 62.297 62.100 0.011 0.000 0.965 79 T CB 0.023 68.907 68.868 0.027 0.000 0.927 79 T HN 0.359 nan 8.240 nan 0.000 0.448 80 F N 2.929 122.896 119.950 0.028 0.000 2.415 80 F HA 0.518 5.045 4.527 0.000 0.000 0.348 80 F C 1.267 177.075 175.800 0.013 0.000 1.119 80 F CA -0.645 57.363 58.000 0.013 0.000 1.069 80 F CB 1.454 40.453 39.000 -0.001 0.000 1.124 80 F HN 0.526 nan 8.300 nan 0.000 0.472 81 T N -0.024 114.607 114.554 0.128 0.000 2.907 81 T HA 0.811 5.162 4.350 0.000 0.000 0.290 81 T C -0.170 174.582 174.700 0.087 0.000 1.066 81 T CA -1.197 60.960 62.100 0.096 0.000 1.012 81 T CB 1.420 70.326 68.868 0.062 0.000 1.184 81 T HN 0.731 nan 8.240 nan 0.000 0.522 82 A N -0.298 122.564 122.820 0.069 0.000 2.586 82 A HA 0.478 4.798 4.320 0.000 0.000 0.231 82 A C 1.630 179.251 177.584 0.061 0.000 1.055 82 A CA 0.549 52.623 52.037 0.062 0.000 0.756 82 A CB -1.432 17.599 19.000 0.052 0.000 0.988 82 A HN 2.525 nan 8.150 nan 0.000 0.509 83 G N 0.233 109.070 108.800 0.062 0.000 2.136 83 G HA2 0.205 4.165 3.960 0.000 0.000 0.242 83 G HA3 0.205 4.165 3.960 0.000 0.000 0.242 83 G C 1.594 176.520 174.900 0.044 0.000 0.989 83 G CA 0.846 45.986 45.100 0.066 0.000 0.682 83 G HN 2.890 nan 8.290 nan 0.000 0.522 84 G N -1.103 107.695 108.800 -0.004 0.000 2.198 84 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 84 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 84 G C 0.072 174.940 174.900 -0.054 0.000 1.025 84 G CA 0.462 45.499 45.100 -0.104 0.000 0.769 84 G HN 0.975 nan 8.290 nan 0.000 0.507 85 N N -0.352 118.353 118.700 0.009 0.000 2.472 85 N HA 0.488 5.228 4.740 0.000 0.000 0.277 85 N C -0.209 175.224 175.510 -0.128 0.000 1.081 85 N CA 0.029 53.095 53.050 0.026 0.000 0.973 85 N CB 2.045 40.641 38.487 0.182 0.000 1.105 85 N HN 0.114 nan 8.380 nan 0.000 0.470 86 V N 0.893 120.627 119.914 -0.300 0.000 2.577 86 V HA 0.289 4.409 4.120 0.000 0.000 0.303 86 V C -0.096 175.842 176.094 -0.261 0.000 1.042 86 V CA -0.777 61.250 62.300 -0.456 0.000 0.872 86 V CB 1.742 33.191 31.823 -0.623 0.000 0.998 86 V HN 0.597 nan 8.190 nan 0.000 0.423 87 S N 5.695 121.298 115.700 -0.161 0.000 2.449 87 S HA 0.793 5.263 4.470 0.000 0.000 0.310 87 S C -0.796 173.782 174.600 -0.036 0.000 1.096 87 S CA -0.485 57.688 58.200 -0.045 0.000 1.095 87 S CB 0.518 63.719 63.200 0.001 0.000 1.007 87 S HN 0.561 nan 8.310 nan 0.000 0.474 88 I N 3.597 124.173 120.570 0.009 0.000 2.436 88 I HA 0.527 4.697 4.170 0.000 0.000 0.289 88 I C -0.197 175.952 176.117 0.053 0.000 1.010 88 I CA -0.583 60.779 61.300 0.103 0.000 1.098 88 I CB 2.021 40.204 38.000 0.305 0.000 1.266 88 I HN 0.573 nan 8.210 nan 0.000 0.434 89 S N 2.535 118.284 115.700 0.081 0.000 2.546 89 S HA 0.494 4.964 4.470 0.000 0.000 0.274 89 S C 0.273 174.936 174.600 0.107 0.000 1.121 89 S CA -0.221 58.016 58.200 0.062 0.000 0.887 89 S CB 1.872 65.086 63.200 0.022 0.000 1.094 89 S HN 0.767 nan 8.310 nan 0.000 0.474 90 T N -0.087 114.554 114.554 0.145 0.000 3.054 90 T HA 0.442 4.792 4.350 0.000 0.000 0.255 90 T C 1.457 176.258 174.700 0.168 0.000 1.035 90 T CA 0.731 62.958 62.100 0.212 0.000 0.941 90 T CB 0.018 69.098 68.868 0.353 0.000 1.026 90 T HN 1.931 nan 8.240 nan 0.000 0.533 91 G N 1.174 110.000 108.800 0.043 0.000 2.184 91 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 91 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 91 G C -0.173 174.559 174.900 -0.280 0.000 0.975 91 G CA -0.022 44.995 45.100 -0.137 0.000 0.642 91 G HN 0.576 nan 8.290 nan 0.000 0.536 92 F N 1.288 121.278 119.950 0.067 0.000 2.426 92 F HA 0.582 5.109 4.527 0.000 0.000 0.348 92 F C 1.112 176.937 175.800 0.042 0.000 1.124 92 F CA 0.305 58.343 58.000 0.064 0.000 1.008 92 F CB 1.588 40.647 39.000 0.097 0.000 1.139 92 F HN 0.834 nan 8.300 nan 0.000 0.452 93 G N 2.975 111.877 108.800 0.170 0.000 2.750 93 G HA2 -0.187 3.774 3.960 0.000 0.000 0.228 93 G HA3 -0.187 3.774 3.960 0.000 0.000 0.228 93 G C -1.131 173.791 174.900 0.036 0.000 1.367 93 G CA -0.997 44.159 45.100 0.093 0.000 0.871 93 G HN 0.540 nan 8.290 nan 0.000 0.560 94 D N 0.685 121.086 120.400 0.001 0.000 2.313 94 D HA 0.554 5.194 4.640 0.000 0.000 0.247 94 D C 1.038 177.299 176.300 -0.065 0.000 1.094 94 D CA 0.671 54.651 54.000 -0.034 0.000 0.925 94 D CB 1.269 42.039 40.800 -0.049 0.000 1.188 94 D HN 0.987 nan 8.370 nan 0.000 0.430 95 A N 1.684 124.462 122.820 -0.071 0.000 2.483 95 A HA 0.140 4.460 4.320 0.000 0.000 0.238 95 A C 0.181 177.644 177.584 -0.202 0.000 1.070 95 A CA 0.143 52.118 52.037 -0.103 0.000 0.770 95 A CB 0.278 19.241 19.000 -0.063 0.000 1.008 95 A HN 0.491 nan 8.150 nan 0.000 0.497 96 Q N -0.401 119.178 119.800 -0.369 0.000 2.387 96 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 96 Q C -1.139 174.598 176.000 -0.438 0.000 1.089 96 Q CA -0.652 54.777 55.803 -0.624 0.000 0.824 96 Q CB 2.248 30.150 28.738 -1.394 0.000 1.367 96 Q HN 0.911 nan 8.270 nan 0.000 0.443 97 H N 0.947 119.832 119.070 -0.307 0.000 2.569 97 H HA 0.667 5.223 4.556 0.000 0.000 0.357 97 H C -1.514 173.908 175.328 0.157 0.000 1.153 97 H CA -0.718 55.297 56.048 -0.055 0.000 1.193 97 H CB 0.948 30.674 29.762 -0.060 0.000 1.602 97 H HN 0.463 nan 8.280 nan 0.000 0.523 98 L N 1.004 121.881 121.223 -0.577 0.000 2.409 98 L HA 0.722 5.062 4.340 0.000 0.000 0.255 98 L C -1.149 175.339 176.870 -0.637 0.000 1.027 98 L CA -0.742 53.850 54.840 -0.413 0.000 0.834 98 L CB 1.882 43.867 42.059 -0.125 0.000 1.426 98 L HN 0.606 nan 8.230 nan 0.000 0.411 99 T N 1.808 116.213 114.554 -0.248 0.000 2.792 99 T HA 0.635 4.985 4.350 0.000 0.000 0.280 99 T C 0.003 174.671 174.700 -0.052 0.000 0.990 99 T CA -0.460 61.574 62.100 -0.110 0.000 0.960 99 T CB 1.079 69.975 68.868 0.047 0.000 0.939 99 T HN 0.589 nan 8.240 nan 0.000 0.439 100 L N 3.043 124.223 121.223 -0.071 0.000 2.483 100 L HA 0.245 4.585 4.340 0.000 0.000 0.276 100 L C 0.684 177.650 176.870 0.161 0.000 1.213 100 L CA 0.131 54.955 54.840 -0.028 0.000 0.843 100 L CB 0.197 42.046 42.059 -0.350 0.000 1.107 100 L HN 0.435 nan 8.230 nan 0.000 0.487 101 K N 3.558 124.114 120.400 0.260 0.000 2.307 101 K HA 0.328 4.648 4.320 0.000 0.000 0.263 101 K C -0.735 176.045 176.600 0.299 0.000 0.973 101 K CA -0.852 55.581 56.287 0.243 0.000 0.846 101 K CB 1.638 34.215 32.500 0.129 0.000 1.100 101 K HN 0.388 nan 8.250 nan 0.000 0.438 102 K N 2.747 123.256 120.400 0.182 0.000 2.489 102 K HA 0.043 4.363 4.320 0.000 0.000 0.278 102 K C 0.092 176.665 176.600 -0.045 0.000 1.000 102 K CA 0.071 56.294 56.287 -0.107 0.000 1.012 102 K CB 0.407 32.815 32.500 -0.153 0.000 0.903 102 K HN 0.392 nan 8.250 nan 0.000 0.485 103 L N 3.041 124.213 121.223 -0.085 0.000 2.410 103 L HA 0.088 4.428 4.340 0.000 0.000 0.273 103 L C 0.797 177.639 176.870 -0.046 0.000 1.144 103 L CA -0.338 54.479 54.840 -0.038 0.000 0.863 103 L CB 0.814 42.855 42.059 -0.030 0.000 1.140 103 L HN 0.751 nan 8.230 nan 0.000 0.463 104 A N 0.000 122.807 122.820 -0.022 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 104 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486