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 1o43_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.483 174.600 -0.194 0.000 1.055 1 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 2 I N 2.167 122.568 120.570 -0.282 0.000 2.454 2 I HA -0.104 4.073 4.170 0.011 0.000 0.254 2 I C 1.995 177.817 176.117 -0.491 0.000 1.156 2 I CA 0.893 61.900 61.300 -0.490 0.000 1.433 2 I CB -0.319 37.280 38.000 -0.669 0.000 1.082 2 I HN 0.550 nan 8.210 nan 0.000 0.432 3 Q N 1.959 121.573 119.800 -0.310 0.000 2.226 3 Q HA -0.099 4.247 4.340 0.011 0.000 0.204 3 Q C 2.427 178.386 176.000 -0.068 0.000 0.975 3 Q CA 1.816 57.582 55.803 -0.061 0.000 0.866 3 Q CB -0.321 28.409 28.738 -0.013 0.000 0.915 3 Q HN 0.757 nan 8.270 nan 0.000 0.440 4 A N 1.029 123.763 122.820 -0.144 0.000 2.123 4 A HA -0.042 4.285 4.320 0.011 0.000 0.214 4 A C 0.697 178.148 177.584 -0.223 0.000 1.152 4 A CA 0.147 52.100 52.037 -0.140 0.000 0.728 4 A CB 0.114 19.044 19.000 -0.117 0.000 0.814 4 A HN 0.094 nan 8.150 nan 0.000 0.464 5 E N 1.382 121.353 120.200 -0.381 0.000 2.376 5 E HA 0.009 4.366 4.350 0.011 0.000 0.266 5 E C 0.793 177.077 176.600 -0.526 0.000 1.009 5 E CA 0.043 56.029 56.400 -0.691 0.000 0.902 5 E CB 0.535 29.388 29.700 -1.411 0.000 0.972 5 E HN 0.636 nan 8.360 nan 0.000 0.439 6 E N 4.859 124.814 120.200 -0.408 0.000 2.265 6 E HA -0.182 4.174 4.350 0.011 0.000 0.196 6 E C 1.255 177.865 176.600 0.015 0.000 0.996 6 E CA 1.002 57.309 56.400 -0.155 0.000 0.832 6 E CB -0.240 29.431 29.700 -0.048 0.000 0.756 6 E HN 0.775 nan 8.360 nan 0.000 0.491 7 W N -0.188 121.212 121.300 0.166 0.000 3.256 7 W HA 0.185 4.850 4.660 0.008 0.000 0.269 7 W C -0.086 176.605 176.519 0.286 0.000 1.310 7 W CA -0.922 56.498 57.345 0.125 0.000 1.673 7 W CB -0.748 28.653 29.460 -0.097 0.000 1.115 7 W HN -0.179 nan 8.180 nan 0.000 0.686 8 Y N 1.982 122.321 120.300 0.065 0.000 2.477 8 Y HA 0.231 4.790 4.550 0.015 0.000 0.349 8 Y C 0.179 176.282 175.900 0.338 0.000 0.977 8 Y CA -1.579 56.623 58.100 0.170 0.000 1.214 8 Y CB -0.060 38.321 38.460 -0.131 0.000 1.124 8 Y HN -0.203 nan 8.280 nan 0.000 0.521 9 F N 3.747 123.480 119.950 -0.362 0.000 2.797 9 F HA 0.230 4.763 4.527 0.010 0.000 0.302 9 F C 1.729 177.266 175.800 -0.439 0.000 1.130 9 F CA 0.024 57.846 58.000 -0.297 0.000 1.387 9 F CB -0.635 38.283 39.000 -0.137 0.000 1.107 9 F HN 0.808 nan 8.300 nan 0.000 0.577 10 G N 0.740 109.017 108.800 -0.872 0.000 2.634 10 G HA2 -0.414 3.553 3.960 0.011 0.000 0.309 10 G HA3 -0.414 3.553 3.960 0.011 0.000 0.309 10 G C 0.614 175.420 174.900 -0.156 0.000 1.265 10 G CA 0.221 44.984 45.100 -0.561 0.000 0.998 10 G HN 0.324 nan 8.290 nan 0.000 0.551 11 K N 1.541 121.924 120.400 -0.028 0.000 2.155 11 K HA 0.450 4.777 4.320 0.011 0.000 0.240 11 K C 0.403 177.010 176.600 0.012 0.000 1.193 11 K CA -0.035 56.259 56.287 0.013 0.000 1.104 11 K CB -0.947 31.572 32.500 0.032 0.000 1.558 11 K HN 0.597 nan 8.250 nan 0.000 0.313 12 I N -0.655 119.930 120.570 0.026 0.000 2.740 12 I HA 0.451 4.627 4.170 0.011 0.000 0.303 12 I C 0.136 176.275 176.117 0.036 0.000 1.044 12 I CA -0.942 60.386 61.300 0.045 0.000 1.064 12 I CB 1.941 40.002 38.000 0.102 0.000 1.249 12 I HN 0.169 nan 8.210 nan 0.000 0.433 13 T N 0.513 115.083 114.554 0.026 0.000 2.788 13 T HA 0.283 4.639 4.350 0.011 0.000 0.287 13 T C 1.030 175.729 174.700 -0.002 0.000 1.007 13 T CA -0.281 61.822 62.100 0.005 0.000 1.005 13 T CB 1.415 70.282 68.868 -0.002 0.000 1.012 13 T HN 0.936 nan 8.240 nan 0.000 0.530 14 R N 0.475 120.945 120.500 -0.051 0.000 2.083 14 R HA -0.135 4.211 4.340 0.011 0.000 0.237 14 R C 2.570 178.852 176.300 -0.030 0.000 1.137 14 R CA 1.535 57.566 56.100 -0.113 0.000 0.951 14 R CB -0.306 29.847 30.300 -0.245 0.000 0.851 14 R HN 0.804 nan 8.270 nan 0.000 0.434 15 R N 0.160 120.649 120.500 -0.019 0.000 2.081 15 R HA -0.190 4.157 4.340 0.011 0.000 0.235 15 R C 2.113 178.433 176.300 0.034 0.000 1.131 15 R CA 1.972 58.079 56.100 0.011 0.000 0.960 15 R CB -0.186 30.116 30.300 0.002 0.000 0.856 15 R HN 0.233 nan 8.270 nan 0.000 0.436 16 E N 0.507 120.729 120.200 0.036 0.000 2.072 16 E HA -0.157 4.200 4.350 0.011 0.000 0.191 16 E C 1.839 178.484 176.600 0.075 0.000 0.985 16 E CA 2.020 58.452 56.400 0.053 0.000 0.801 16 E CB -0.186 29.547 29.700 0.055 0.000 0.750 16 E HN 0.395 nan 8.360 nan 0.000 0.452 17 S N 0.080 115.828 115.700 0.081 0.000 2.370 17 S HA -0.229 4.247 4.470 0.011 0.000 0.226 17 S C 1.898 176.548 174.600 0.083 0.000 1.033 17 S CA 1.436 59.685 58.200 0.082 0.000 1.011 17 S CB -0.511 62.751 63.200 0.103 0.000 0.852 17 S HN 0.410 nan 8.310 nan 0.000 0.457 18 E N 0.973 121.237 120.200 0.108 0.000 2.106 18 E HA -0.080 4.277 4.350 0.011 0.000 0.192 18 E C 2.386 179.019 176.600 0.056 0.000 0.984 18 E CA 0.780 57.234 56.400 0.089 0.000 0.806 18 E CB -0.205 29.560 29.700 0.107 0.000 0.750 18 E HN 0.565 nan 8.360 nan 0.000 0.458 19 R N 0.996 121.528 120.500 0.053 0.000 2.081 19 R HA -0.135 4.212 4.340 0.011 0.000 0.235 19 R C 2.265 178.592 176.300 0.045 0.000 1.131 19 R CA 1.050 57.176 56.100 0.043 0.000 0.960 19 R CB -0.129 30.195 30.300 0.041 0.000 0.856 19 R HN 0.169 nan 8.270 nan 0.000 0.436 20 L N 0.371 121.628 121.223 0.056 0.000 2.072 20 L HA -0.148 4.199 4.340 0.011 0.000 0.205 20 L C 2.326 179.218 176.870 0.035 0.000 1.079 20 L CA 0.992 55.868 54.840 0.060 0.000 0.752 20 L CB -0.246 41.874 42.059 0.101 0.000 0.906 20 L HN 0.248 nan 8.230 nan 0.000 0.436 21 L N -0.626 120.610 121.223 0.021 0.000 2.240 21 L HA -0.096 4.251 4.340 0.011 0.000 0.211 21 L C 1.407 178.288 176.870 0.018 0.000 1.106 21 L CA 0.449 55.293 54.840 0.007 0.000 0.793 21 L CB -0.111 41.940 42.059 -0.013 0.000 0.927 21 L HN 0.209 nan 8.230 nan 0.000 0.446 22 L N 1.254 122.493 121.223 0.027 0.000 2.919 22 L HA 0.065 4.412 4.340 0.011 0.000 0.242 22 L C 0.239 177.129 176.870 0.033 0.000 1.366 22 L CA -0.156 54.704 54.840 0.033 0.000 1.212 22 L CB -0.906 41.173 42.059 0.034 0.000 1.604 22 L HN 0.213 nan 8.230 nan 0.000 0.433 23 N N 0.508 119.225 118.700 0.028 0.000 2.408 23 N HA 0.257 5.004 4.740 0.011 0.000 0.280 23 N C 0.826 176.346 175.510 0.016 0.000 1.002 23 N CA 0.049 53.112 53.050 0.021 0.000 0.907 23 N CB 2.099 40.596 38.487 0.017 0.000 1.161 23 N HN 0.181 nan 8.380 nan 0.000 0.488 24 A N 3.631 126.459 122.820 0.013 0.000 2.084 24 A HA -0.146 4.181 4.320 0.011 0.000 0.221 24 A C 1.517 179.079 177.584 -0.036 0.000 1.161 24 A CA 1.402 53.438 52.037 -0.003 0.000 0.653 24 A CB -0.298 18.701 19.000 -0.002 0.000 0.802 24 A HN 0.866 nan 8.150 nan 0.000 0.457 25 E N 0.124 120.309 120.200 -0.025 0.000 2.427 25 E HA -0.034 4.323 4.350 0.011 0.000 0.196 25 E C -0.356 176.222 176.600 -0.036 0.000 1.028 25 E CA -0.238 56.141 56.400 -0.034 0.000 0.864 25 E CB -0.039 29.649 29.700 -0.019 0.000 0.813 25 E HN 0.485 nan 8.360 nan 0.000 0.514 26 N N 2.715 121.398 118.700 -0.027 0.000 2.430 26 N HA 0.111 4.858 4.740 0.011 0.000 0.265 26 N C -2.206 173.275 175.510 -0.049 0.000 1.100 26 N CA -1.086 51.950 53.050 -0.024 0.000 0.961 26 N CB 0.787 39.270 38.487 -0.005 0.000 1.075 26 N HN 0.046 nan 8.380 nan 0.000 0.478 27 P HA 0.217 nan 4.420 nan 0.000 0.276 27 P C -0.246 176.983 177.300 -0.117 0.000 1.261 27 P CA -0.462 62.579 63.100 -0.099 0.000 0.800 27 P CB 1.242 32.893 31.700 -0.082 0.000 1.066 28 R N -0.405 119.968 120.500 -0.213 0.000 2.640 28 R HA 0.305 4.652 4.340 0.011 0.000 0.270 28 R C 1.328 177.389 176.300 -0.399 0.000 1.024 28 R CA 1.099 56.990 56.100 -0.348 0.000 1.085 28 R CB -0.755 29.153 30.300 -0.654 0.000 0.963 28 R HN 0.903 nan 8.270 nan 0.000 0.426 29 G N 1.516 110.225 108.800 -0.153 0.000 2.176 29 G HA2 -0.284 3.683 3.960 0.011 0.000 0.253 29 G HA3 -0.284 3.683 3.960 0.011 0.000 0.253 29 G C 0.218 175.219 174.900 0.167 0.000 0.979 29 G CA 0.204 45.343 45.100 0.064 0.000 0.641 29 G HN 0.602 nan 8.290 nan 0.000 0.530 30 T N 1.393 116.009 114.554 0.104 0.000 2.902 30 T HA 0.491 4.848 4.350 0.011 0.000 0.301 30 T C 0.026 174.834 174.700 0.180 0.000 1.012 30 T CA 1.111 63.285 62.100 0.122 0.000 1.151 30 T CB 0.341 69.223 68.868 0.024 0.000 0.946 30 T HN 1.124 nan 8.240 nan 0.000 0.542 31 F N 2.007 121.922 119.950 -0.058 0.000 2.715 31 F HA 0.825 5.358 4.527 0.010 0.000 0.318 31 F C -1.843 173.860 175.800 -0.162 0.000 1.141 31 F CA -1.773 56.170 58.000 -0.094 0.000 0.950 31 F CB 1.216 40.166 39.000 -0.083 0.000 1.374 31 F HN 0.497 nan 8.300 nan 0.000 0.477 32 L N -0.216 120.899 121.223 -0.179 0.000 2.622 32 L HA 0.897 5.244 4.340 0.011 0.000 0.258 32 L C -2.019 174.874 176.870 0.038 0.000 0.996 32 L CA -1.085 53.530 54.840 -0.374 0.000 0.858 32 L CB 1.745 43.167 42.059 -1.062 0.000 1.449 32 L HN 0.618 nan 8.230 nan 0.000 0.411 33 V N 1.318 121.334 119.914 0.171 0.000 2.540 33 V HA 0.855 4.982 4.120 0.011 0.000 0.302 33 V C -0.261 175.931 176.094 0.164 0.000 1.035 33 V CA -0.360 62.123 62.300 0.305 0.000 0.873 33 V CB 1.660 33.825 31.823 0.571 0.000 0.992 33 V HN 1.013 nan 8.190 nan 0.000 0.428 34 R N 2.388 122.996 120.500 0.180 0.000 2.855 34 R HA 0.700 5.047 4.340 0.011 0.000 0.266 34 R C -0.847 175.622 176.300 0.282 0.000 1.034 34 R CA -1.006 55.136 56.100 0.070 0.000 0.944 34 R CB 1.988 32.324 30.300 0.059 0.000 1.219 34 R HN 0.522 nan 8.270 nan 0.000 0.474 35 E N 0.908 121.235 120.200 0.212 0.000 2.390 35 E HA 0.047 4.404 4.350 0.011 0.000 0.261 35 E C -0.440 176.219 176.600 0.098 0.000 1.076 35 E CA -0.144 56.379 56.400 0.204 0.000 0.905 35 E CB 1.182 30.951 29.700 0.116 0.000 0.984 35 E HN 0.474 nan 8.360 nan 0.000 0.427 36 S N 1.484 117.202 115.700 0.030 0.000 2.564 36 S HA -0.013 4.463 4.470 0.011 0.000 0.278 36 S C 0.797 175.391 174.600 -0.010 0.000 1.333 36 S CA -0.202 58.004 58.200 0.011 0.000 1.048 36 S CB 0.731 63.919 63.200 -0.019 0.000 0.900 36 S HN 0.493 nan 8.310 nan 0.000 0.505 37 E N 1.776 121.965 120.200 -0.018 0.000 2.274 37 E HA -0.059 4.298 4.350 0.011 0.000 0.194 37 E C 1.375 177.961 176.600 -0.023 0.000 0.996 37 E CA 1.408 57.795 56.400 -0.022 0.000 0.840 37 E CB 0.084 29.763 29.700 -0.034 0.000 0.772 37 E HN 0.928 nan 8.360 nan 0.000 0.491 38 T N -3.422 111.117 114.554 -0.026 0.000 2.986 38 T HA 0.094 4.451 4.350 0.011 0.000 0.264 38 T C 0.643 175.328 174.700 -0.026 0.000 0.964 38 T CA -0.328 61.757 62.100 -0.024 0.000 0.895 38 T CB 0.687 69.541 68.868 -0.023 0.000 1.163 38 T HN -0.206 nan 8.240 nan 0.000 0.517 39 T N 2.944 117.478 114.554 -0.033 0.000 2.874 39 T HA 0.394 4.751 4.350 0.011 0.000 0.321 39 T C -0.389 174.273 174.700 -0.064 0.000 1.075 39 T CA -0.652 61.424 62.100 -0.040 0.000 0.966 39 T CB 1.500 70.347 68.868 -0.034 0.000 1.001 39 T HN 0.270 nan 8.240 nan 0.000 0.476 40 K N 2.066 122.433 120.400 -0.055 0.000 2.511 40 K HA 0.197 4.524 4.320 0.011 0.000 0.280 40 K C 1.355 177.894 176.600 -0.100 0.000 1.008 40 K CA 1.308 57.555 56.287 -0.066 0.000 1.050 40 K CB -0.166 32.309 32.500 -0.041 0.000 0.889 40 K HN 0.910 nan 8.250 nan 0.000 0.484 41 G N 1.737 110.446 108.800 -0.150 0.000 2.162 41 G HA2 -0.283 3.684 3.960 0.011 0.000 0.260 41 G HA3 -0.283 3.684 3.960 0.011 0.000 0.260 41 G C -0.056 174.658 174.900 -0.309 0.000 0.976 41 G CA 0.315 45.291 45.100 -0.206 0.000 0.655 41 G HN 0.913 nan 8.290 nan 0.000 0.533 42 A N -1.090 121.542 122.820 -0.312 0.000 2.350 42 A HA 0.962 5.289 4.320 0.011 0.000 0.318 42 A C -0.582 176.784 177.584 -0.363 0.000 1.132 42 A CA -0.779 51.109 52.037 -0.249 0.000 0.811 42 A CB 1.290 20.237 19.000 -0.088 0.000 1.313 42 A HN 0.676 nan 8.150 nan 0.000 0.454 43 Y N -1.523 118.853 120.300 0.126 0.000 2.662 43 Y HA 0.612 5.169 4.550 0.012 0.000 0.335 43 Y C 0.075 176.062 175.900 0.144 0.000 1.066 43 Y CA -0.762 57.443 58.100 0.175 0.000 1.116 43 Y CB 1.942 40.564 38.460 0.269 0.000 1.308 43 Y HN 0.693 nan 8.280 nan 0.000 0.502 44 C N 1.732 121.243 119.300 0.352 0.000 2.498 44 C HA 0.575 5.042 4.460 0.011 0.000 0.316 44 C C -0.958 174.190 174.990 0.263 0.000 1.209 44 C CA -0.834 58.335 59.018 0.252 0.000 1.518 44 C CB 1.092 28.943 27.740 0.185 0.000 2.147 44 C HN 0.609 nan 8.230 nan 0.000 0.483 45 L N 3.392 124.763 121.223 0.246 0.000 2.264 45 L HA 0.523 4.870 4.340 0.011 0.000 0.287 45 L C -0.086 176.917 176.870 0.221 0.000 1.039 45 L CA 0.649 55.621 54.840 0.219 0.000 0.829 45 L CB 0.815 42.967 42.059 0.154 0.000 1.211 45 L HN 0.706 nan 8.230 nan 0.000 0.427 46 S N 4.250 120.045 115.700 0.160 0.000 2.438 46 S HA 0.728 5.205 4.470 0.011 0.000 0.293 46 S C -0.484 174.135 174.600 0.031 0.000 1.141 46 S CA -0.573 57.650 58.200 0.038 0.000 1.080 46 S CB 1.280 64.544 63.200 0.106 0.000 0.978 46 S HN 0.438 nan 8.310 nan 0.000 0.479 47 V N 2.866 122.771 119.914 -0.015 0.000 2.656 47 V HA 0.575 4.702 4.120 0.011 0.000 0.307 47 V C 0.232 176.331 176.094 0.007 0.000 1.051 47 V CA -0.985 61.357 62.300 0.070 0.000 0.893 47 V CB 2.053 33.979 31.823 0.172 0.000 0.999 47 V HN 0.918 nan 8.190 nan 0.000 0.426 48 S N 2.255 117.973 115.700 0.030 0.000 2.610 48 S HA 0.702 5.178 4.470 0.011 0.000 0.273 48 S C -0.775 173.844 174.600 0.031 0.000 1.274 48 S CA -0.313 57.895 58.200 0.014 0.000 1.023 48 S CB 1.806 65.015 63.200 0.016 0.000 0.962 48 S HN 0.822 nan 8.310 nan 0.000 0.523 49 D N -0.416 120.010 120.400 0.042 0.000 2.579 49 D HA 0.669 5.316 4.640 0.011 0.000 0.257 49 D C -1.919 174.457 176.300 0.127 0.000 1.176 49 D CA -0.590 53.450 54.000 0.066 0.000 0.914 49 D CB 1.785 42.617 40.800 0.052 0.000 1.431 49 D HN 0.518 nan 8.370 nan 0.000 0.454 50 F N 1.570 121.505 119.950 -0.024 0.000 2.622 50 F HA 0.424 4.958 4.527 0.011 0.000 0.318 50 F C -1.843 173.957 175.800 -0.000 0.000 1.135 50 F CA -0.507 57.482 58.000 -0.018 0.000 1.015 50 F CB 1.427 40.408 39.000 -0.033 0.000 1.275 50 F HN 0.321 nan 8.300 nan 0.000 0.457 51 D N 2.873 122.869 120.400 -0.674 0.000 2.615 51 D HA 0.260 4.907 4.640 0.011 0.000 0.267 51 D C -0.639 175.337 176.300 -0.541 0.000 1.236 51 D CA -0.682 53.101 54.000 -0.361 0.000 0.839 51 D CB 0.782 41.508 40.800 -0.123 0.000 1.380 51 D HN 0.291 nan 8.370 nan 0.000 0.433 52 N N -0.289 118.272 118.700 -0.231 0.000 2.459 52 N HA 0.043 4.789 4.740 0.011 0.000 0.181 52 N C 1.337 176.754 175.510 -0.155 0.000 1.046 52 N CA 1.149 54.098 53.050 -0.168 0.000 0.904 52 N CB -0.191 38.277 38.487 -0.032 0.000 0.964 52 N HN 0.567 nan 8.380 nan 0.000 0.444 53 A N 1.417 124.148 122.820 -0.148 0.000 1.835 53 A HA -0.004 4.323 4.320 0.011 0.000 0.213 53 A C 1.901 179.407 177.584 -0.130 0.000 1.210 53 A CA 0.984 52.958 52.037 -0.106 0.000 0.605 53 A CB -0.085 18.870 19.000 -0.075 0.000 0.860 53 A HN 0.146 nan 8.150 nan 0.000 0.447 54 K N -0.559 119.740 120.400 -0.168 0.000 2.426 54 K HA 0.293 4.620 4.320 0.011 0.000 0.193 54 K C 1.140 177.603 176.600 -0.228 0.000 1.028 54 K CA 0.428 56.619 56.287 -0.161 0.000 1.047 54 K CB -0.060 32.361 32.500 -0.132 0.000 0.821 54 K HN 0.647 nan 8.250 nan 0.000 0.513 55 G N 2.262 110.807 108.800 -0.424 0.000 2.575 55 G HA2 -0.312 3.655 3.960 0.011 0.000 0.267 55 G HA3 -0.312 3.655 3.960 0.011 0.000 0.267 55 G C -0.542 174.071 174.900 -0.479 0.000 1.264 55 G CA -0.259 44.497 45.100 -0.573 0.000 0.935 55 G HN 0.228 nan 8.290 nan 0.000 0.568 56 L N 2.072 123.268 121.223 -0.046 0.000 2.410 56 L HA 0.595 4.942 4.340 0.011 0.000 0.273 56 L C 0.507 177.393 176.870 0.027 0.000 1.152 56 L CA 0.654 55.584 54.840 0.151 0.000 0.855 56 L CB 0.107 42.311 42.059 0.242 0.000 1.129 56 L HN 1.243 nan 8.230 nan 0.000 0.463 57 N N 2.587 121.296 118.700 0.016 0.000 2.825 57 N HA 0.707 5.454 4.740 0.011 0.000 0.253 57 N C -1.967 173.527 175.510 -0.026 0.000 1.426 57 N CA -1.037 52.005 53.050 -0.014 0.000 0.851 57 N CB 1.641 40.103 38.487 -0.042 0.000 1.470 57 N HN 0.216 nan 8.380 nan 0.000 0.517 58 V N 0.065 119.943 119.914 -0.060 0.000 2.604 58 V HA 0.604 4.731 4.120 0.011 0.000 0.305 58 V C -0.792 175.143 176.094 -0.265 0.000 1.043 58 V CA -0.718 61.491 62.300 -0.151 0.000 0.888 58 V CB 1.668 33.392 31.823 -0.164 0.000 0.995 58 V HN 0.639 nan 8.190 nan 0.000 0.429 59 K N 2.855 123.040 120.400 -0.358 0.000 2.318 59 K HA 0.631 4.958 4.320 0.011 0.000 0.249 59 K C -1.025 175.129 176.600 -0.743 0.000 0.942 59 K CA -0.659 55.352 56.287 -0.460 0.000 0.808 59 K CB 1.907 34.203 32.500 -0.340 0.000 1.189 59 K HN 0.729 nan 8.250 nan 0.000 0.428 60 H N 1.742 120.539 119.070 -0.455 0.000 2.529 60 H HA 0.349 4.912 4.556 0.011 0.000 0.348 60 H C -0.838 174.163 175.328 -0.545 0.000 1.079 60 H CA -0.484 55.361 56.048 -0.338 0.000 1.198 60 H CB 1.239 30.911 29.762 -0.149 0.000 1.521 60 H HN 0.448 nan 8.280 nan 0.000 0.514 61 Y N 0.896 121.249 120.300 0.089 0.000 2.364 61 Y HA 0.202 4.759 4.550 0.012 0.000 0.340 61 Y C 0.561 176.503 175.900 0.069 0.000 0.975 61 Y CA -0.894 57.232 58.100 0.043 0.000 1.089 61 Y CB 1.952 40.390 38.460 -0.038 0.000 1.192 61 Y HN 0.424 nan 8.280 nan 0.000 0.454 62 K N 3.966 124.480 120.400 0.191 0.000 2.297 62 K HA 0.478 4.805 4.320 0.011 0.000 0.286 62 K C -1.152 175.538 176.600 0.150 0.000 1.053 62 K CA -0.089 56.286 56.287 0.148 0.000 0.940 62 K CB 0.372 32.929 32.500 0.095 0.000 1.019 62 K HN 0.702 nan 8.250 nan 0.000 0.475 63 I N 5.589 126.266 120.570 0.178 0.000 2.339 63 I HA 0.298 4.475 4.170 0.011 0.000 0.290 63 I C 0.125 176.307 176.117 0.109 0.000 0.994 63 I CA -0.808 60.597 61.300 0.175 0.000 1.191 63 I CB 1.481 39.658 38.000 0.296 0.000 1.343 63 I HN 0.541 nan 8.210 nan 0.000 0.458 64 R N 4.464 124.860 120.500 -0.174 0.000 2.486 64 R HA 0.537 4.883 4.340 0.011 0.000 0.286 64 R C -0.627 175.436 176.300 -0.395 0.000 0.999 64 R CA -0.999 54.888 56.100 -0.354 0.000 0.993 64 R CB 1.710 31.623 30.300 -0.646 0.000 1.084 64 R HN 0.288 nan 8.270 nan 0.000 0.487 65 K N 3.237 123.461 120.400 -0.293 0.000 2.463 65 K HA 0.325 4.652 4.320 0.011 0.000 0.255 65 K C -1.246 175.180 176.600 -0.289 0.000 0.942 65 K CA -0.389 55.621 56.287 -0.462 0.000 0.814 65 K CB 0.942 33.161 32.500 -0.470 0.000 1.122 65 K HN 0.457 nan 8.250 nan 0.000 0.425 66 L N 2.925 124.011 121.223 -0.228 0.000 2.421 66 L HA 0.353 4.700 4.340 0.011 0.000 0.263 66 L C 0.529 177.341 176.870 -0.097 0.000 1.122 66 L CA -0.716 54.075 54.840 -0.083 0.000 0.804 66 L CB 0.912 42.981 42.059 0.017 0.000 1.150 66 L HN 0.685 nan 8.230 nan 0.000 0.457 67 D N -0.526 119.844 120.400 -0.049 0.000 2.312 67 D HA -0.078 4.569 4.640 0.011 0.000 0.211 67 D C 1.852 178.138 176.300 -0.023 0.000 0.964 67 D CA 0.780 54.758 54.000 -0.037 0.000 0.877 67 D CB 0.212 40.999 40.800 -0.022 0.000 0.924 67 D HN 0.452 nan 8.370 nan 0.000 0.515 68 S N -0.956 114.734 115.700 -0.016 0.000 2.515 68 S HA 0.174 4.651 4.470 0.011 0.000 0.231 68 S C 1.825 176.424 174.600 -0.001 0.000 0.987 68 S CA 0.762 58.960 58.200 -0.003 0.000 0.936 68 S CB 0.470 63.673 63.200 0.005 0.000 0.766 68 S HN 0.457 nan 8.310 nan 0.000 0.528 69 G N 0.706 109.490 108.800 -0.028 0.000 2.391 69 G HA2 -0.111 3.856 3.960 0.011 0.000 0.204 69 G HA3 -0.111 3.856 3.960 0.011 0.000 0.204 69 G C 0.320 175.204 174.900 -0.027 0.000 1.012 69 G CA -0.394 44.697 45.100 -0.016 0.000 0.651 69 G HN 0.812 nan 8.290 nan 0.000 0.494 70 G N 0.028 108.832 108.800 0.008 0.000 2.503 70 G HA2 0.542 4.509 3.960 0.011 0.000 0.257 70 G HA3 0.542 4.509 3.960 0.011 0.000 0.257 70 G C -0.710 174.183 174.900 -0.012 0.000 1.214 70 G CA -0.308 44.856 45.100 0.106 0.000 0.839 70 G HN 0.314 nan 8.290 nan 0.000 0.559 71 F N 0.625 120.708 119.950 0.222 0.000 2.495 71 F HA 0.623 5.156 4.527 0.010 0.000 0.327 71 F C -0.162 175.834 175.800 0.326 0.000 1.103 71 F CA -0.399 57.709 58.000 0.180 0.000 0.949 71 F CB 2.159 41.275 39.000 0.193 0.000 1.142 71 F HN 0.635 nan 8.300 nan 0.000 0.457 72 Y N 0.330 120.848 120.300 0.364 0.000 2.677 72 Y HA 0.585 5.141 4.550 0.010 0.000 0.334 72 Y C -0.773 175.274 175.900 0.245 0.000 1.196 72 Y CA -1.411 56.883 58.100 0.322 0.000 1.059 72 Y CB 0.591 39.144 38.460 0.155 0.000 1.315 72 Y HN 0.410 nan 8.280 nan 0.000 0.455 73 I N 0.291 121.110 120.570 0.415 0.000 2.729 73 I HA 0.054 4.231 4.170 0.011 0.000 0.256 73 I C 0.693 177.036 176.117 0.378 0.000 1.115 73 I CA 0.931 62.382 61.300 0.252 0.000 1.446 73 I CB 0.607 38.641 38.000 0.057 0.000 1.176 73 I HN 0.743 nan 8.210 nan 0.000 0.446 74 T N -0.295 114.480 114.554 0.369 0.000 2.797 74 T HA 0.177 4.534 4.350 0.011 0.000 0.279 74 T C 1.131 175.845 174.700 0.022 0.000 0.991 74 T CA -0.287 61.943 62.100 0.216 0.000 0.979 74 T CB 1.370 70.306 68.868 0.113 0.000 0.943 74 T HN 0.262 nan 8.240 nan 0.000 0.444 75 S N 4.815 120.334 115.700 -0.302 0.000 2.465 75 S HA -0.099 4.378 4.470 0.011 0.000 0.241 75 S C 1.661 175.986 174.600 -0.459 0.000 1.000 75 S CA 0.452 58.137 58.200 -0.858 0.000 0.964 75 S CB -0.305 62.531 63.200 -0.607 0.000 0.763 75 S HN 0.801 nan 8.310 nan 0.000 0.512 76 R N 0.869 121.225 120.500 -0.240 0.000 2.276 76 R HA 0.100 4.447 4.340 0.011 0.000 0.203 76 R C -0.011 176.164 176.300 -0.209 0.000 1.017 76 R CA 0.735 56.725 56.100 -0.183 0.000 1.010 76 R CB -0.350 29.886 30.300 -0.106 0.000 0.900 76 R HN 0.341 nan 8.270 nan 0.000 0.469 77 T N 2.048 116.473 114.554 -0.216 0.000 3.068 77 T HA 0.242 4.599 4.350 0.011 0.000 0.364 77 T C -0.504 173.921 174.700 -0.458 0.000 1.161 77 T CA -0.469 61.424 62.100 -0.344 0.000 1.155 77 T CB 1.479 70.216 68.868 -0.219 0.000 1.060 77 T HN 0.050 nan 8.240 nan 0.000 0.513 78 Q N 1.787 121.216 119.800 -0.619 0.000 2.248 78 Q HA 0.760 5.107 4.340 0.011 0.000 0.263 78 Q C -1.084 174.332 176.000 -0.973 0.000 1.007 78 Q CA -0.876 54.640 55.803 -0.478 0.000 0.877 78 Q CB 1.924 30.561 28.738 -0.168 0.000 1.315 78 Q HN 0.481 nan 8.270 nan 0.000 0.454 79 F N -0.028 119.995 119.950 0.122 0.000 2.588 79 F HA 0.324 4.856 4.527 0.008 0.000 0.314 79 F C 0.897 176.820 175.800 0.205 0.000 1.069 79 F CA -0.968 57.093 58.000 0.101 0.000 0.931 79 F CB 1.276 40.310 39.000 0.058 0.000 1.260 79 F HN 0.399 nan 8.300 nan 0.000 0.465 80 N N 0.244 119.133 118.700 0.315 0.000 2.494 80 N HA -0.019 4.728 4.740 0.011 0.000 0.182 80 N C -0.248 175.460 175.510 0.330 0.000 1.076 80 N CA 0.574 53.786 53.050 0.270 0.000 0.908 80 N CB 0.115 38.698 38.487 0.161 0.000 0.967 80 N HN 0.603 nan 8.380 nan 0.000 0.449 81 S N -1.611 114.226 115.700 0.228 0.000 2.565 81 S HA 0.267 4.743 4.470 0.011 0.000 0.269 81 S C 0.387 174.653 174.600 -0.557 0.000 1.153 81 S CA -0.818 57.282 58.200 -0.166 0.000 0.835 81 S CB 1.064 64.223 63.200 -0.068 0.000 1.122 81 S HN -0.105 nan 8.310 nan 0.000 0.462 82 L N 1.386 121.902 121.223 -1.178 0.000 2.131 82 L HA 0.023 4.370 4.340 0.011 0.000 0.210 82 L C 2.440 179.151 176.870 -0.266 0.000 1.092 82 L CA 2.084 56.453 54.840 -0.784 0.000 0.759 82 L CB -1.214 40.398 42.059 -0.746 0.000 0.903 82 L HN 0.882 nan 8.230 nan 0.000 0.435 83 Q N -0.811 118.939 119.800 -0.084 0.000 2.084 83 Q HA -0.228 4.119 4.340 0.011 0.000 0.202 83 Q C 2.280 178.237 176.000 -0.072 0.000 0.978 83 Q CA 2.016 57.875 55.803 0.093 0.000 0.844 83 Q CB -0.266 28.552 28.738 0.133 0.000 0.898 83 Q HN 0.600 nan 8.270 nan 0.000 0.426 84 Q N -0.098 119.643 119.800 -0.098 0.000 2.119 84 Q HA -0.087 4.260 4.340 0.011 0.000 0.201 84 Q C 2.066 177.794 176.000 -0.452 0.000 0.972 84 Q CA 0.944 56.682 55.803 -0.109 0.000 0.847 84 Q CB -0.133 28.659 28.738 0.090 0.000 0.903 84 Q HN 0.393 nan 8.270 nan 0.000 0.433 85 L N 0.004 120.851 121.223 -0.627 0.000 2.017 85 L HA -0.187 4.160 4.340 0.011 0.000 0.208 85 L C 2.102 178.612 176.870 -0.600 0.000 1.073 85 L CA 0.994 55.173 54.840 -1.101 0.000 0.745 85 L CB -0.164 41.632 42.059 -0.438 0.000 0.894 85 L HN 0.049 nan 8.230 nan 0.000 0.432 86 V N 0.296 119.921 119.914 -0.481 0.000 2.343 86 V HA -0.306 3.821 4.120 0.011 0.000 0.247 86 V C 2.824 178.675 176.094 -0.404 0.000 1.051 86 V CA 1.709 63.678 62.300 -0.552 0.000 1.036 86 V CB -1.044 30.212 31.823 -0.945 0.000 0.654 86 V HN 0.625 nan 8.190 nan 0.000 0.451 87 A N -0.951 121.697 122.820 -0.286 0.000 1.902 87 A HA -0.285 4.042 4.320 0.011 0.000 0.217 87 A C 2.161 179.648 177.584 -0.163 0.000 1.181 87 A CA 2.190 54.125 52.037 -0.169 0.000 0.623 87 A CB -0.805 18.147 19.000 -0.080 0.000 0.818 87 A HN 0.664 nan 8.150 nan 0.000 0.443 88 Y N -1.037 119.035 120.300 -0.380 0.000 2.114 88 Y HA -0.272 4.284 4.550 0.010 0.000 0.284 88 Y C 2.114 177.834 175.900 -0.301 0.000 1.143 88 Y CA 2.105 59.995 58.100 -0.350 0.000 1.135 88 Y CB -0.426 37.635 38.460 -0.664 0.000 0.980 88 Y HN 0.378 nan 8.280 nan 0.000 0.499 89 Y N -0.499 119.760 120.300 -0.068 0.000 2.574 89 Y HA -0.140 4.418 4.550 0.012 0.000 0.294 89 Y C 2.395 178.135 175.900 -0.267 0.000 1.142 89 Y CA 0.908 58.918 58.100 -0.150 0.000 1.314 89 Y CB -0.077 38.261 38.460 -0.203 0.000 0.991 89 Y HN 0.095 nan 8.280 nan 0.000 0.555 90 S N -0.729 114.853 115.700 -0.197 0.000 2.527 90 S HA -0.032 4.444 4.470 0.011 0.000 0.222 90 S C 1.712 176.196 174.600 -0.195 0.000 0.985 90 S CA 0.624 58.699 58.200 -0.209 0.000 0.921 90 S CB 0.069 63.149 63.200 -0.201 0.000 0.772 90 S HN 0.320 nan 8.310 nan 0.000 0.529 91 K N 0.407 120.649 120.400 -0.263 0.000 2.399 91 K HA 0.211 4.538 4.320 0.011 0.000 0.196 91 K C -0.097 176.122 176.600 -0.634 0.000 1.103 91 K CA 0.437 56.469 56.287 -0.424 0.000 0.986 91 K CB 0.401 32.589 32.500 -0.520 0.000 0.952 91 K HN 0.434 nan 8.250 nan 0.000 0.541 92 H N -0.797 118.032 119.070 -0.402 0.000 2.609 92 H HA 0.354 4.916 4.556 0.010 0.000 0.344 92 H C 0.370 175.620 175.328 -0.130 0.000 1.040 92 H CA -0.248 55.603 56.048 -0.329 0.000 1.216 92 H CB 2.303 31.720 29.762 -0.575 0.000 1.529 92 H HN -0.052 nan 8.280 nan 0.000 0.519 93 A N 2.879 125.694 122.820 -0.008 0.000 1.898 93 A HA -0.101 4.226 4.320 0.011 0.000 0.214 93 A C 0.726 178.372 177.584 0.103 0.000 1.183 93 A CA 1.303 53.334 52.037 -0.009 0.000 0.622 93 A CB -0.073 18.866 19.000 -0.101 0.000 0.824 93 A HN 0.904 nan 8.150 nan 0.000 0.444 94 D N -2.130 118.346 120.400 0.127 0.000 3.771 94 D HA -0.215 4.432 4.640 0.011 0.000 0.145 94 D C 1.182 177.535 176.300 0.088 0.000 0.892 94 D CA 2.253 56.350 54.000 0.162 0.000 1.080 94 D CB -1.507 39.494 40.800 0.334 0.000 0.498 94 D HN 0.550 nan 8.370 nan 0.000 0.499 95 G N 0.127 108.970 108.800 0.072 0.000 3.141 95 G HA2 0.399 4.366 3.960 0.011 0.000 0.218 95 G HA3 0.399 4.366 3.960 0.011 0.000 0.218 95 G C 0.644 175.508 174.900 -0.060 0.000 1.170 95 G CA -0.089 45.022 45.100 0.018 0.000 0.769 95 G HN 0.285 nan 8.290 nan 0.000 0.546 96 L N 0.414 121.539 121.223 -0.164 0.000 2.439 96 L HA 0.123 4.470 4.340 0.011 0.000 0.261 96 L C 2.312 179.158 176.870 -0.040 0.000 1.153 96 L CA -0.973 53.684 54.840 -0.305 0.000 0.808 96 L CB 1.146 42.940 42.059 -0.442 0.000 1.126 96 L HN 0.273 nan 8.230 nan 0.000 0.460 97 C N -1.164 118.197 119.300 0.102 0.000 2.419 97 C HA -0.010 4.457 4.460 0.011 0.000 0.283 97 C C 0.857 175.941 174.990 0.157 0.000 1.373 97 C CA 0.190 59.296 59.018 0.146 0.000 1.781 97 C CB -1.283 26.568 27.740 0.185 0.000 1.886 97 C HN 0.844 nan 8.230 nan 0.000 0.520 98 H N 0.378 119.448 119.070 0.000 0.000 3.005 98 H HA 0.321 4.883 4.556 0.011 0.000 0.311 98 H C -0.864 174.437 175.328 -0.045 0.000 1.366 98 H CA -0.456 55.588 56.048 -0.007 0.000 1.210 98 H CB 1.271 31.045 29.762 0.019 0.000 1.894 98 H HN 0.477 nan 8.280 nan 0.000 0.520 99 R N 2.851 123.181 120.500 -0.283 0.000 2.694 99 R HA 0.315 4.662 4.340 0.011 0.000 0.268 99 R C -0.280 176.041 176.300 0.036 0.000 1.061 99 R CA -0.518 55.508 56.100 -0.122 0.000 1.133 99 R CB 0.552 30.733 30.300 -0.199 0.000 1.020 99 R HN 0.249 nan 8.270 nan 0.000 0.475 100 L N 2.751 123.892 121.223 -0.137 0.000 2.410 100 L HA 0.077 4.424 4.340 0.011 0.000 0.273 100 L C 1.301 178.129 176.870 -0.070 0.000 1.152 100 L CA -0.046 54.628 54.840 -0.277 0.000 0.855 100 L CB 1.038 42.556 42.059 -0.901 0.000 1.129 100 L HN 1.046 nan 8.230 nan 0.000 0.463 101 T N -1.791 112.844 114.554 0.136 0.000 3.499 101 T HA 0.172 4.528 4.350 0.011 0.000 0.227 101 T C 0.624 175.485 174.700 0.269 0.000 0.946 101 T CA 0.437 62.637 62.100 0.167 0.000 1.368 101 T CB 0.392 69.337 68.868 0.129 0.000 1.227 101 T HN 0.605 nan 8.240 nan 0.000 0.398 102 T N 0.512 115.228 114.554 0.271 0.000 2.916 102 T HA 0.710 5.067 4.350 0.011 0.000 0.292 102 T C -0.328 174.375 174.700 0.005 0.000 1.055 102 T CA -0.846 61.364 62.100 0.182 0.000 1.009 102 T CB 1.656 70.576 68.868 0.086 0.000 1.118 102 T HN 0.289 nan 8.240 nan 0.000 0.497 103 V N 1.192 121.025 119.914 -0.136 0.000 2.655 103 V HA 0.115 4.242 4.120 0.011 0.000 0.300 103 V C 1.414 177.410 176.094 -0.163 0.000 1.044 103 V CA -0.913 61.177 62.300 -0.351 0.000 1.095 103 V CB 0.341 32.110 31.823 -0.090 0.000 0.952 103 V HN 1.217 nan 8.190 nan 0.000 0.485 104 C N 7.777 126.936 119.300 -0.234 0.000 2.642 104 C HA 0.256 4.722 4.460 0.011 0.000 0.420 104 C C -1.645 173.420 174.990 0.124 0.000 1.349 104 C CA -0.899 58.070 59.018 -0.081 0.000 1.821 104 C CB -0.160 27.456 27.740 -0.206 0.000 2.637 104 C HN 0.791 nan 8.230 nan 0.000 0.605 105 P HA 0.249 nan 4.420 nan 0.000 0.272 105 P C -0.216 177.175 177.300 0.152 0.000 1.223 105 P CA 0.131 63.290 63.100 0.100 0.000 0.784 105 P CB 0.577 32.309 31.700 0.052 0.000 0.923 106 T N 0.000 114.609 114.554 0.091 0.000 3.816 106 T HA 0.000 4.357 4.350 0.011 0.000 0.228 106 T CA 0.000 62.128 62.100 0.047 0.000 1.349 106 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658