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 2w7n_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRLTESQFQE AIQGLEVGQQ TIEIARGVLV DGKPQATFAT SLGLTRGAVS DATA SEQUENCE QAVHRVWAAF EDKNLPEGYA RVTAVLPEHQ AYIVRKWEAD AKKKQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.427 176.600 -0.288 0.000 0.988 3 K CA 0.000 55.999 56.287 -0.480 0.000 0.838 3 K CB 0.000 31.700 32.500 -1.334 0.000 1.064 4 R N 2.050 122.477 120.500 -0.121 0.000 2.795 4 R HA 0.644 4.984 4.340 0.000 0.000 0.275 4 R C -0.967 175.324 176.300 -0.016 0.000 0.981 4 R CA -0.875 55.191 56.100 -0.057 0.000 0.917 4 R CB 1.711 31.983 30.300 -0.047 0.000 1.202 4 R HN 0.636 nan 8.270 nan 0.000 0.469 5 L N 0.508 121.709 121.223 -0.037 0.000 2.388 5 L HA 0.484 4.824 4.340 0.000 0.000 0.264 5 L C 0.629 177.477 176.870 -0.036 0.000 0.998 5 L CA -0.990 53.803 54.840 -0.079 0.000 0.817 5 L CB 2.462 44.465 42.059 -0.095 0.000 1.338 5 L HN 0.750 nan 8.230 nan 0.000 0.414 6 T N -3.019 111.523 114.554 -0.020 0.000 2.828 6 T HA 0.084 4.434 4.350 0.000 0.000 0.290 6 T C 0.830 175.556 174.700 0.044 0.000 1.019 6 T CA -0.359 61.745 62.100 0.007 0.000 1.031 6 T CB 1.535 70.416 68.868 0.022 0.000 1.001 6 T HN 0.688 nan 8.240 nan 0.000 0.531 7 E N 0.674 120.897 120.200 0.038 0.000 2.118 7 E HA -0.129 4.221 4.350 0.000 0.000 0.195 7 E C 2.275 178.965 176.600 0.149 0.000 0.992 7 E CA 1.699 58.151 56.400 0.086 0.000 0.804 7 E CB -0.690 29.034 29.700 0.040 0.000 0.741 7 E HN 0.692 nan 8.360 nan 0.000 0.458 8 S N -0.538 115.220 115.700 0.096 0.000 2.356 8 S HA -0.224 4.246 4.470 0.000 0.000 0.223 8 S C 1.943 176.610 174.600 0.111 0.000 1.032 8 S CA 1.601 59.855 58.200 0.091 0.000 1.005 8 S CB -0.241 62.997 63.200 0.064 0.000 0.867 8 S HN 0.406 nan 8.310 nan 0.000 0.449 9 Q N -0.807 119.061 119.800 0.113 0.000 2.124 9 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 9 Q C 1.889 177.973 176.000 0.141 0.000 0.977 9 Q CA 1.689 57.577 55.803 0.141 0.000 0.850 9 Q CB -0.320 28.424 28.738 0.009 0.000 0.901 9 Q HN 0.687 nan 8.270 nan 0.000 0.429 10 F N 1.664 121.602 119.950 -0.020 0.000 2.102 10 F HA -0.245 4.283 4.527 0.000 0.000 0.298 10 F C 2.261 178.079 175.800 0.030 0.000 1.105 10 F CA 1.445 59.441 58.000 -0.007 0.000 1.239 10 F CB -0.010 38.978 39.000 -0.020 0.000 0.991 10 F HN 0.003 nan 8.300 nan 0.000 0.474 11 Q N 0.415 120.251 119.800 0.061 0.000 2.124 11 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 11 Q C 2.245 178.206 176.000 -0.064 0.000 0.977 11 Q CA 1.804 57.586 55.803 -0.036 0.000 0.850 11 Q CB -0.716 28.056 28.738 0.058 0.000 0.901 11 Q HN 0.664 nan 8.270 nan 0.000 0.429 12 E N 0.521 120.723 120.200 0.004 0.000 2.058 12 E HA -0.199 4.151 4.350 0.000 0.000 0.194 12 E C 1.911 178.497 176.600 -0.024 0.000 0.997 12 E CA 1.161 57.567 56.400 0.009 0.000 0.801 12 E CB -0.034 29.708 29.700 0.070 0.000 0.746 12 E HN 0.274 nan 8.360 nan 0.000 0.450 13 A N 1.583 124.410 122.820 0.011 0.000 1.917 13 A HA -0.204 4.116 4.320 0.000 0.000 0.219 13 A C 2.240 179.737 177.584 -0.145 0.000 1.182 13 A CA 1.977 54.002 52.037 -0.019 0.000 0.633 13 A CB -0.919 18.081 19.000 0.000 0.000 0.819 13 A HN 0.588 nan 8.150 nan 0.000 0.448 14 I N -3.426 116.992 120.570 -0.253 0.000 3.793 14 I HA 0.107 4.277 4.170 0.000 0.000 0.315 14 I C 0.893 176.927 176.117 -0.138 0.000 1.275 14 I CA -0.088 61.071 61.300 -0.235 0.000 1.214 14 I CB -0.145 37.638 38.000 -0.363 0.000 1.018 14 I HN 0.224 nan 8.210 nan 0.000 0.439 15 Q N 2.930 122.665 119.800 -0.109 0.000 2.274 15 Q HA 0.118 4.458 4.340 0.000 0.000 0.280 15 Q C 1.184 177.147 176.000 -0.062 0.000 1.047 15 Q CA 1.346 57.107 55.803 -0.071 0.000 0.907 15 Q CB 0.849 29.553 28.738 -0.056 0.000 1.171 15 Q HN 0.688 nan 8.270 nan 0.000 0.381 16 G N 3.453 112.224 108.800 -0.049 0.000 2.189 16 G HA2 -0.308 3.653 3.960 0.000 0.000 0.267 16 G HA3 -0.308 3.653 3.960 0.000 0.000 0.267 16 G C -0.159 174.717 174.900 -0.041 0.000 0.975 16 G CA 0.418 45.494 45.100 -0.040 0.000 0.644 16 G HN 0.548 nan 8.290 nan 0.000 0.537 17 L N 1.200 122.392 121.223 -0.051 0.000 2.305 17 L HA 0.585 4.925 4.340 0.000 0.000 0.281 17 L C 0.636 177.486 176.870 -0.034 0.000 1.085 17 L CA -0.673 54.139 54.840 -0.046 0.000 0.813 17 L CB 1.215 43.235 42.059 -0.065 0.000 1.157 17 L HN 0.260 nan 8.230 nan 0.000 0.436 18 E N 4.460 124.647 120.200 -0.021 0.000 2.070 18 E HA 0.353 4.703 4.350 0.000 0.000 0.282 18 E C -1.580 175.014 176.600 -0.009 0.000 1.104 18 E CA -0.152 56.240 56.400 -0.013 0.000 0.876 18 E CB 0.718 30.414 29.700 -0.006 0.000 1.055 18 E HN 0.506 nan 8.360 nan 0.000 0.401 19 V N 3.934 123.842 119.914 -0.010 0.000 2.817 19 V HA 0.624 4.744 4.120 0.000 0.000 0.303 19 V C -0.112 175.985 176.094 0.005 0.000 1.151 19 V CA -0.217 62.081 62.300 -0.004 0.000 0.929 19 V CB 1.879 33.691 31.823 -0.019 0.000 1.030 19 V HN 0.690 nan 8.190 nan 0.000 0.427 20 G N 3.208 112.017 108.800 0.015 0.000 2.528 20 G HA2 0.385 4.345 3.960 0.000 0.000 0.289 20 G HA3 0.385 4.345 3.960 0.000 0.000 0.289 20 G C 0.291 175.209 174.900 0.030 0.000 1.192 20 G CA -0.224 44.888 45.100 0.020 0.000 0.921 20 G HN 0.696 nan 8.290 nan 0.000 0.512 21 Q N -0.583 119.236 119.800 0.033 0.000 2.170 21 Q HA -0.161 4.180 4.340 0.000 0.000 0.203 21 Q C 2.458 178.482 176.000 0.040 0.000 0.976 21 Q CA 1.454 57.282 55.803 0.043 0.000 0.858 21 Q CB -0.198 28.564 28.738 0.040 0.000 0.907 21 Q HN 0.841 nan 8.270 nan 0.000 0.433 22 Q N -0.293 119.526 119.800 0.031 0.000 2.084 22 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 22 Q C 1.725 177.725 176.000 0.001 0.000 0.978 22 Q CA 1.792 57.609 55.803 0.024 0.000 0.844 22 Q CB 0.123 28.879 28.738 0.030 0.000 0.898 22 Q HN 0.276 nan 8.270 nan 0.000 0.426 23 T N 1.071 115.634 114.554 0.014 0.000 2.777 23 T HA -0.100 4.250 4.350 0.000 0.000 0.266 23 T C 1.761 176.485 174.700 0.041 0.000 1.040 23 T CA 1.281 63.389 62.100 0.014 0.000 1.141 23 T CB -0.174 68.711 68.868 0.030 0.000 0.868 23 T HN 0.269 nan 8.240 nan 0.000 0.444 24 I N 0.959 121.582 120.570 0.087 0.000 2.163 24 I HA -0.216 3.954 4.170 0.000 0.000 0.243 24 I C 2.633 178.821 176.117 0.118 0.000 1.085 24 I CA 1.525 62.957 61.300 0.221 0.000 1.347 24 I CB -0.360 37.760 38.000 0.200 0.000 1.044 24 I HN 0.328 nan 8.210 nan 0.000 0.408 25 E N 0.767 120.968 120.200 0.003 0.000 2.058 25 E HA -0.232 4.119 4.350 0.000 0.000 0.194 25 E C 2.268 178.651 176.600 -0.362 0.000 0.997 25 E CA 1.487 57.833 56.400 -0.090 0.000 0.801 25 E CB -0.117 29.581 29.700 -0.005 0.000 0.746 25 E HN 0.480 nan 8.360 nan 0.000 0.450 26 I N 0.906 121.199 120.570 -0.463 0.000 2.142 26 I HA -0.276 3.894 4.170 0.000 0.000 0.240 26 I C 2.561 178.338 176.117 -0.565 0.000 1.078 26 I CA 1.042 61.812 61.300 -0.882 0.000 1.343 26 I CB -0.351 37.378 38.000 -0.452 0.000 1.046 26 I HN 0.101 nan 8.210 nan 0.000 0.405 27 A N 0.694 123.395 122.820 -0.197 0.000 1.902 27 A HA -0.246 4.074 4.320 0.000 0.000 0.217 27 A C 2.439 179.949 177.584 -0.123 0.000 1.181 27 A CA 1.802 53.837 52.037 -0.004 0.000 0.623 27 A CB -0.665 18.499 19.000 0.274 0.000 0.818 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 R N -0.542 119.731 120.500 -0.378 0.000 2.073 28 R HA -0.101 4.239 4.340 0.000 0.000 0.234 28 R C 2.299 178.393 176.300 -0.343 0.000 1.134 28 R CA 1.691 57.357 56.100 -0.723 0.000 0.952 28 R CB -0.839 29.005 30.300 -0.761 0.000 0.850 28 R HN 0.426 nan 8.270 nan 0.000 0.433 29 G N 0.118 108.772 108.800 -0.243 0.000 2.476 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 29 G C 1.348 176.278 174.900 0.050 0.000 1.164 29 G CA 1.239 46.353 45.100 0.024 0.000 0.768 29 G HN 0.268 nan 8.290 nan 0.000 0.560 30 V N 0.435 120.317 119.914 -0.053 0.000 2.331 30 V HA 0.056 4.176 4.120 0.000 0.000 0.242 30 V C 2.834 178.899 176.094 -0.048 0.000 1.034 30 V CA 1.224 63.518 62.300 -0.009 0.000 1.027 30 V CB -0.366 31.440 31.823 -0.028 0.000 0.667 30 V HN 0.301 nan 8.190 nan 0.000 0.457 31 L N -0.495 120.688 121.223 -0.066 0.000 2.095 31 L HA -0.047 4.293 4.340 0.000 0.000 0.204 31 L C 2.320 179.147 176.870 -0.071 0.000 1.080 31 L CA 0.848 55.659 54.840 -0.048 0.000 0.759 31 L CB -0.480 41.614 42.059 0.059 0.000 0.914 31 L HN 0.184 nan 8.230 nan 0.000 0.439 32 V N -0.863 118.970 119.914 -0.135 0.000 2.374 32 V HA -0.121 3.999 4.120 0.000 0.000 0.241 32 V C 1.561 177.599 176.094 -0.093 0.000 1.034 32 V CA 1.479 63.695 62.300 -0.140 0.000 1.037 32 V CB -0.286 31.380 31.823 -0.261 0.000 0.682 32 V HN 0.338 nan 8.190 nan 0.000 0.463 33 D N -0.027 120.322 120.400 -0.084 0.000 2.349 33 D HA 0.168 4.808 4.640 0.000 0.000 0.215 33 D C 1.750 178.040 176.300 -0.017 0.000 1.016 33 D CA 1.084 55.060 54.000 -0.040 0.000 0.870 33 D CB 0.489 41.278 40.800 -0.018 0.000 0.917 33 D HN 0.517 nan 8.370 nan 0.000 0.524 34 G N 1.501 110.289 108.800 -0.019 0.000 2.153 34 G HA2 -0.327 3.634 3.960 0.000 0.000 0.252 34 G HA3 -0.327 3.634 3.960 0.000 0.000 0.252 34 G C 0.217 175.123 174.900 0.010 0.000 0.994 34 G CA 0.102 45.194 45.100 -0.014 0.000 0.698 34 G HN 0.297 nan 8.290 nan 0.000 0.521 35 K N 0.755 121.186 120.400 0.052 0.000 2.237 35 K HA 0.440 4.760 4.320 0.000 0.000 0.270 35 K C -2.204 174.450 176.600 0.090 0.000 1.015 35 K CA -1.683 54.647 56.287 0.071 0.000 0.949 35 K CB 0.696 33.272 32.500 0.126 0.000 0.976 35 K HN 0.041 nan 8.250 nan 0.000 0.472 36 P HA -0.007 nan 4.420 nan 0.000 0.269 36 P C 0.013 177.391 177.300 0.130 0.000 1.209 36 P CA -0.011 63.120 63.100 0.052 0.000 0.776 36 P CB 0.582 32.288 31.700 0.010 0.000 0.876 37 Q N 1.853 121.726 119.800 0.123 0.000 2.135 37 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 37 Q C 2.011 178.107 176.000 0.159 0.000 0.981 37 Q CA 1.894 57.801 55.803 0.174 0.000 0.856 37 Q CB -0.549 28.243 28.738 0.091 0.000 0.902 37 Q HN 0.582 nan 8.270 nan 0.000 0.425 38 A N 0.578 123.441 122.820 0.072 0.000 1.948 38 A HA -0.221 4.099 4.320 0.000 0.000 0.220 38 A C 2.208 179.788 177.584 -0.007 0.000 1.177 38 A CA 1.949 54.005 52.037 0.031 0.000 0.636 38 A CB -0.870 18.134 19.000 0.005 0.000 0.815 38 A HN 0.338 nan 8.150 nan 0.000 0.449 39 T N -0.724 113.790 114.554 -0.067 0.000 2.788 39 T HA -0.107 4.244 4.350 0.000 0.000 0.268 39 T C 1.410 175.914 174.700 -0.328 0.000 1.044 39 T CA 1.670 63.626 62.100 -0.241 0.000 1.139 39 T CB -0.397 68.231 68.868 -0.401 0.000 0.867 39 T HN 0.475 nan 8.240 nan 0.000 0.454 40 F N 1.267 121.213 119.950 -0.005 0.000 2.335 40 F HA 0.280 4.807 4.527 0.000 0.000 0.296 40 F C 2.561 178.363 175.800 0.003 0.000 1.091 40 F CA 0.282 58.282 58.000 -0.000 0.000 1.399 40 F CB -0.783 38.219 39.000 0.003 0.000 1.067 40 F HN 0.094 nan 8.300 nan 0.000 0.520 41 A N -0.091 122.820 122.820 0.151 0.000 1.908 41 A HA -0.182 4.138 4.320 0.000 0.000 0.218 41 A C 2.244 179.856 177.584 0.047 0.000 1.181 41 A CA 2.440 54.530 52.037 0.087 0.000 0.627 41 A CB -1.293 17.744 19.000 0.062 0.000 0.818 41 A HN 0.337 nan 8.150 nan 0.000 0.445 42 T N 0.407 114.969 114.554 0.013 0.000 2.701 42 T HA -0.135 4.215 4.350 0.000 0.000 0.263 42 T C 2.380 177.073 174.700 -0.011 0.000 1.040 42 T CA 2.069 64.163 62.100 -0.010 0.000 1.147 42 T CB -0.519 68.328 68.868 -0.036 0.000 0.865 42 T HN 0.786 nan 8.240 nan 0.000 0.426 43 S N 1.508 117.188 115.700 -0.033 0.000 2.402 43 S HA 0.057 4.527 4.470 0.000 0.000 0.229 43 S C 1.826 176.442 174.600 0.025 0.000 1.021 43 S CA 0.799 58.982 58.200 -0.028 0.000 0.974 43 S CB -0.570 62.577 63.200 -0.088 0.000 0.800 43 S HN 0.444 nan 8.310 nan 0.000 0.484 44 L N 0.662 121.923 121.223 0.063 0.000 2.640 44 L HA 0.388 4.728 4.340 0.000 0.000 0.230 44 L C 1.499 178.400 176.870 0.052 0.000 1.123 44 L CA 0.196 55.081 54.840 0.075 0.000 0.900 44 L CB -0.297 41.833 42.059 0.119 0.000 1.146 44 L HN 0.535 nan 8.230 nan 0.000 0.484 45 G N 1.521 110.345 108.800 0.040 0.000 2.272 45 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 45 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 45 G C -0.151 174.769 174.900 0.034 0.000 1.067 45 G CA 0.118 45.236 45.100 0.030 0.000 0.902 45 G HN 0.227 nan 8.290 nan 0.000 0.500 46 L N 0.193 121.442 121.223 0.043 0.000 2.322 46 L HA 0.684 5.024 4.340 0.000 0.000 0.269 46 L C 1.380 178.272 176.870 0.037 0.000 1.012 46 L CA -0.654 54.211 54.840 0.042 0.000 0.815 46 L CB 1.726 43.818 42.059 0.055 0.000 1.295 46 L HN 0.363 nan 8.230 nan 0.000 0.438 47 T N -2.170 112.403 114.554 0.030 0.000 2.860 47 T HA 0.173 4.523 4.350 0.000 0.000 0.299 47 T C 1.131 175.850 174.700 0.032 0.000 1.045 47 T CA -0.439 61.676 62.100 0.026 0.000 1.071 47 T CB 0.826 69.705 68.868 0.019 0.000 0.985 47 T HN 0.552 nan 8.240 nan 0.000 0.537 48 R N 1.470 121.987 120.500 0.028 0.000 2.105 48 R HA -0.064 4.276 4.340 0.000 0.000 0.239 48 R C 2.737 179.054 176.300 0.029 0.000 1.135 48 R CA 1.496 57.615 56.100 0.031 0.000 0.967 48 R CB -1.024 29.290 30.300 0.023 0.000 0.861 48 R HN 0.889 nan 8.270 nan 0.000 0.442 49 G N 0.722 109.535 108.800 0.021 0.000 2.408 49 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 49 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 49 G C 1.563 176.474 174.900 0.018 0.000 1.150 49 G CA 0.678 45.787 45.100 0.015 0.000 0.776 49 G HN 0.399 nan 8.290 nan 0.000 0.542 50 A N 0.253 123.087 122.820 0.023 0.000 1.902 50 A HA 0.055 4.375 4.320 0.000 0.000 0.217 50 A C 2.586 180.191 177.584 0.035 0.000 1.181 50 A CA 1.869 53.922 52.037 0.027 0.000 0.623 50 A CB -0.598 18.419 19.000 0.029 0.000 0.818 50 A HN 0.254 nan 8.150 nan 0.000 0.443 51 V N -0.537 119.402 119.914 0.043 0.000 2.358 51 V HA -0.181 3.939 4.120 0.000 0.000 0.246 51 V C 2.780 178.900 176.094 0.043 0.000 1.047 51 V CA 2.163 64.492 62.300 0.048 0.000 1.035 51 V CB -0.726 31.145 31.823 0.080 0.000 0.658 51 V HN 0.664 nan 8.190 nan 0.000 0.452 52 S N -0.656 115.070 115.700 0.044 0.000 2.370 52 S HA -0.292 4.178 4.470 0.000 0.000 0.226 52 S C 2.066 176.712 174.600 0.077 0.000 1.033 52 S CA 2.001 60.231 58.200 0.050 0.000 1.011 52 S CB -0.229 62.992 63.200 0.036 0.000 0.852 52 S HN 0.687 nan 8.310 nan 0.000 0.457 53 Q N 0.191 120.024 119.800 0.055 0.000 2.124 53 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 53 Q C 2.546 178.612 176.000 0.110 0.000 0.977 53 Q CA 1.376 57.218 55.803 0.065 0.000 0.850 53 Q CB -0.408 28.341 28.738 0.020 0.000 0.901 53 Q HN 0.711 nan 8.270 nan 0.000 0.429 54 A N 0.328 123.192 122.820 0.074 0.000 1.908 54 A HA -0.158 4.162 4.320 0.000 0.000 0.218 54 A C 2.307 179.944 177.584 0.089 0.000 1.181 54 A CA 1.485 53.560 52.037 0.064 0.000 0.627 54 A CB -0.686 18.325 19.000 0.019 0.000 0.818 54 A HN 0.221 nan 8.150 nan 0.000 0.445 55 V N -0.717 119.250 119.914 0.088 0.000 2.358 55 V HA -0.263 3.857 4.120 0.000 0.000 0.246 55 V C 2.421 178.626 176.094 0.184 0.000 1.047 55 V CA 2.386 64.747 62.300 0.102 0.000 1.035 55 V CB -1.036 30.818 31.823 0.050 0.000 0.658 55 V HN 0.856 nan 8.190 nan 0.000 0.452 56 H N 0.419 119.555 119.070 0.109 0.000 2.352 56 H HA -0.143 4.413 4.556 0.000 0.000 0.299 56 H C 2.532 177.960 175.328 0.166 0.000 1.097 56 H CA 1.929 58.072 56.048 0.158 0.000 1.311 56 H CB 0.040 29.866 29.762 0.106 0.000 1.377 56 H HN 0.249 nan 8.280 nan 0.000 0.504 57 R N -0.428 120.235 120.500 0.271 0.000 2.091 57 R HA -0.108 4.232 4.340 0.000 0.000 0.238 57 R C 2.324 178.683 176.300 0.097 0.000 1.136 57 R CA 1.532 57.741 56.100 0.181 0.000 0.959 57 R CB -0.187 30.189 30.300 0.126 0.000 0.856 57 R HN 0.249 nan 8.270 nan 0.000 0.437 58 V N -0.079 119.903 119.914 0.113 0.000 2.488 58 V HA -0.201 3.919 4.120 0.000 0.000 0.246 58 V C 1.983 178.158 176.094 0.136 0.000 1.046 58 V CA 1.154 63.506 62.300 0.087 0.000 1.053 58 V CB -0.597 31.295 31.823 0.116 0.000 0.679 58 V HN 0.528 nan 8.190 nan 0.000 0.458 59 W N 1.280 122.578 121.300 -0.003 0.000 2.355 59 W HA -0.233 4.427 4.660 0.000 0.000 0.309 59 W C 2.434 178.946 176.519 -0.010 0.000 1.206 59 W CA 1.968 59.316 57.345 0.005 0.000 1.284 59 W CB -0.171 29.255 29.460 -0.058 0.000 1.145 59 W HN 0.299 nan 8.180 nan 0.000 0.502 60 A N 0.978 123.719 122.820 -0.132 0.000 1.908 60 A HA -0.129 4.191 4.320 0.000 0.000 0.218 60 A C 2.133 179.607 177.584 -0.183 0.000 1.181 60 A CA 2.697 54.609 52.037 -0.209 0.000 0.627 60 A CB -1.306 17.609 19.000 -0.140 0.000 0.818 60 A HN 0.334 nan 8.150 nan 0.000 0.445 61 A N -1.286 121.468 122.820 -0.110 0.000 1.898 61 A HA -0.014 4.306 4.320 0.000 0.000 0.216 61 A C 2.035 179.523 177.584 -0.160 0.000 1.181 61 A CA 1.566 53.538 52.037 -0.108 0.000 0.620 61 A CB -0.689 18.269 19.000 -0.070 0.000 0.819 61 A HN 0.697 nan 8.150 nan 0.000 0.442 62 F N 1.076 120.836 119.950 -0.316 0.000 2.102 62 F HA -0.148 4.379 4.527 0.000 0.000 0.298 62 F C 2.218 177.749 175.800 -0.448 0.000 1.105 62 F CA 2.038 59.809 58.000 -0.381 0.000 1.239 62 F CB -0.129 38.589 39.000 -0.471 0.000 0.991 62 F HN 0.212 nan 8.300 nan 0.000 0.474 63 E N 0.517 120.322 120.200 -0.660 0.000 2.085 63 E HA -0.222 4.128 4.350 0.000 0.000 0.194 63 E C 1.967 178.296 176.600 -0.451 0.000 0.994 63 E CA 1.567 57.599 56.400 -0.612 0.000 0.801 63 E CB -0.623 28.801 29.700 -0.460 0.000 0.743 63 E HN 0.551 nan 8.360 nan 0.000 0.453 64 D N 0.470 120.667 120.400 -0.338 0.000 2.097 64 D HA -0.107 4.533 4.640 0.000 0.000 0.197 64 D C 1.804 177.941 176.300 -0.271 0.000 0.984 64 D CA 0.747 54.604 54.000 -0.237 0.000 0.826 64 D CB 0.038 40.743 40.800 -0.159 0.000 0.973 64 D HN 0.041 nan 8.370 nan 0.000 0.460 65 K N 0.808 121.007 120.400 -0.336 0.000 2.209 65 K HA -0.099 4.221 4.320 0.000 0.000 0.204 65 K C 1.461 177.823 176.600 -0.398 0.000 1.048 65 K CA 0.468 56.566 56.287 -0.316 0.000 0.940 65 K CB -0.295 32.038 32.500 -0.278 0.000 0.729 65 K HN 0.039 nan 8.250 nan 0.000 0.451 66 N N 0.455 118.782 118.700 -0.622 0.000 2.322 66 N HA 0.073 4.813 4.740 0.000 0.000 0.194 66 N C -0.110 175.177 175.510 -0.372 0.000 1.126 66 N CA -0.027 52.659 53.050 -0.607 0.000 0.845 66 N CB 0.143 37.986 38.487 -1.073 0.000 0.976 66 N HN 0.016 nan 8.380 nan 0.000 0.475 67 L N 1.137 122.184 121.223 -0.294 0.000 2.473 67 L HA 0.231 4.571 4.340 0.000 0.000 0.268 67 L C -1.626 175.108 176.870 -0.226 0.000 1.215 67 L CA -1.568 53.145 54.840 -0.212 0.000 0.823 67 L CB -0.089 41.898 42.059 -0.120 0.000 1.099 67 L HN 0.066 nan 8.230 nan 0.000 0.483 68 P HA -0.015 nan 4.420 nan 0.000 0.267 68 P C -0.676 176.491 177.300 -0.221 0.000 1.200 68 P CA -0.309 62.549 63.100 -0.403 0.000 0.772 68 P CB 0.393 31.565 31.700 -0.879 0.000 0.855 69 E N 1.612 121.730 120.200 -0.137 0.000 2.558 69 E HA 0.210 4.560 4.350 0.000 0.000 0.255 69 E C 1.388 178.027 176.600 0.066 0.000 0.968 69 E CA 1.725 58.101 56.400 -0.040 0.000 0.939 69 E CB -0.769 28.907 29.700 -0.040 0.000 0.921 69 E HN 0.699 nan 8.360 nan 0.000 0.477 70 G N 3.099 111.944 108.800 0.076 0.000 2.241 70 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 70 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 70 G C -0.217 174.775 174.900 0.154 0.000 0.998 70 G CA 0.278 45.439 45.100 0.101 0.000 0.621 70 G HN 0.454 nan 8.290 nan 0.000 0.519 71 Y N 1.268 121.525 120.300 -0.072 0.000 2.300 71 Y HA 0.679 5.229 4.550 0.000 0.000 0.328 71 Y C 0.717 176.576 175.900 -0.069 0.000 1.270 71 Y CA -0.570 57.487 58.100 -0.071 0.000 1.352 71 Y CB 1.596 40.014 38.460 -0.071 0.000 1.286 71 Y HN 0.780 nan 8.280 nan 0.000 0.536 72 A N 2.355 125.209 122.820 0.056 0.000 2.574 72 A HA 0.618 4.938 4.320 0.000 0.000 0.297 72 A C -1.057 176.531 177.584 0.007 0.000 1.062 72 A CA -1.039 51.005 52.037 0.013 0.000 0.686 72 A CB 1.371 20.362 19.000 -0.015 0.000 1.285 72 A HN 0.754 nan 8.150 nan 0.000 0.403 73 R N 1.439 121.940 120.500 0.002 0.000 2.267 73 R HA 0.521 4.861 4.340 0.000 0.000 0.319 73 R C -1.160 175.142 176.300 0.002 0.000 1.067 73 R CA -0.070 56.033 56.100 0.005 0.000 0.936 73 R CB 0.771 31.070 30.300 -0.001 0.000 1.006 73 R HN 0.673 nan 8.270 nan 0.000 0.452 74 V N 4.171 124.090 119.914 0.009 0.000 2.628 74 V HA 0.538 4.658 4.120 0.000 0.000 0.306 74 V C -0.973 175.131 176.094 0.017 0.000 1.045 74 V CA -0.247 62.060 62.300 0.011 0.000 0.905 74 V CB 2.494 34.327 31.823 0.015 0.000 0.997 74 V HN 0.923 nan 8.190 nan 0.000 0.436 75 T N 5.486 120.049 114.554 0.015 0.000 2.848 75 T HA 0.881 5.231 4.350 0.000 0.000 0.285 75 T C -0.560 174.149 174.700 0.016 0.000 0.995 75 T CA -0.042 62.067 62.100 0.016 0.000 0.970 75 T CB 1.513 70.389 68.868 0.015 0.000 0.976 75 T HN 1.232 nan 8.240 nan 0.000 0.441 76 A N 2.040 124.869 122.820 0.015 0.000 2.587 76 A HA 0.802 5.122 4.320 0.000 0.000 0.293 76 A C -1.336 176.254 177.584 0.011 0.000 1.087 76 A CA -0.703 51.343 52.037 0.014 0.000 0.692 76 A CB 1.475 20.486 19.000 0.019 0.000 1.291 76 A HN 0.633 nan 8.150 nan 0.000 0.407 77 V N 1.943 121.863 119.914 0.010 0.000 2.347 77 V HA 0.569 4.689 4.120 0.000 0.000 0.280 77 V C -0.394 175.705 176.094 0.008 0.000 1.021 77 V CA -0.033 62.272 62.300 0.008 0.000 0.847 77 V CB 0.504 32.332 31.823 0.008 0.000 0.990 77 V HN 0.689 nan 8.190 nan 0.000 0.444 78 L N 5.424 126.651 121.223 0.006 0.000 2.376 78 L HA 0.630 4.970 4.340 0.000 0.000 0.258 78 L C -2.364 174.512 176.870 0.009 0.000 1.013 78 L CA -2.012 52.831 54.840 0.006 0.000 0.822 78 L CB 2.435 44.492 42.059 -0.003 0.000 1.388 78 L HN 0.404 nan 8.230 nan 0.000 0.413 79 P HA -0.030 nan 4.420 nan 0.000 0.266 79 P C 0.305 177.623 177.300 0.030 0.000 1.193 79 P CA -0.044 63.071 63.100 0.024 0.000 0.770 79 P CB 0.688 32.409 31.700 0.035 0.000 0.836 80 E N 1.908 122.128 120.200 0.034 0.000 2.097 80 E HA -0.302 4.048 4.350 0.000 0.000 0.196 80 E C 1.717 178.351 176.600 0.057 0.000 1.000 80 E CA 1.913 58.333 56.400 0.033 0.000 0.804 80 E CB -0.770 28.943 29.700 0.022 0.000 0.740 80 E HN 0.609 nan 8.360 nan 0.000 0.454 81 H N -0.294 118.773 119.070 -0.005 0.000 2.387 81 H HA 0.021 4.577 4.556 0.000 0.000 0.299 81 H C 1.973 177.328 175.328 0.046 0.000 1.090 81 H CA 2.115 58.178 56.048 0.024 0.000 1.332 81 H CB 0.089 29.847 29.762 -0.006 0.000 1.386 81 H HN 0.274 nan 8.280 nan 0.000 0.516 82 Q N -0.698 119.106 119.800 0.006 0.000 2.123 82 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 82 Q C 2.515 178.416 176.000 -0.164 0.000 0.966 82 Q CA 0.865 56.605 55.803 -0.105 0.000 0.845 82 Q CB 0.009 28.724 28.738 -0.037 0.000 0.907 82 Q HN 0.575 nan 8.270 nan 0.000 0.439 83 A N 0.448 123.219 122.820 -0.080 0.000 1.940 83 A HA -0.243 4.077 4.320 0.000 0.000 0.219 83 A C 1.894 179.416 177.584 -0.103 0.000 1.176 83 A CA 1.467 53.459 52.037 -0.074 0.000 0.631 83 A CB -0.842 18.145 19.000 -0.021 0.000 0.814 83 A HN 0.551 nan 8.150 nan 0.000 0.446 84 Y N 0.556 120.712 120.300 -0.241 0.000 2.145 84 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 84 Y C 1.946 177.615 175.900 -0.384 0.000 1.145 84 Y CA 1.738 59.668 58.100 -0.283 0.000 1.148 84 Y CB -0.396 37.868 38.460 -0.326 0.000 0.981 84 Y HN 0.265 nan 8.280 nan 0.000 0.507 85 I N -0.781 119.373 120.570 -0.693 0.000 2.208 85 I HA -0.341 3.829 4.170 0.000 0.000 0.245 85 I C 2.273 177.743 176.117 -1.079 0.000 1.097 85 I CA 1.499 62.204 61.300 -0.991 0.000 1.363 85 I CB -0.576 36.870 38.000 -0.923 0.000 1.051 85 I HN 0.141 nan 8.210 nan 0.000 0.413 86 V N 0.677 120.175 119.914 -0.695 0.000 2.343 86 V HA -0.262 3.858 4.120 0.000 0.000 0.247 86 V C 2.526 178.513 176.094 -0.178 0.000 1.051 86 V CA 1.800 63.896 62.300 -0.341 0.000 1.036 86 V CB -0.754 30.991 31.823 -0.130 0.000 0.654 86 V HN 0.367 nan 8.190 nan 0.000 0.451 87 R N 0.004 120.378 120.500 -0.211 0.000 2.105 87 R HA -0.158 4.182 4.340 0.000 0.000 0.239 87 R C 2.433 178.643 176.300 -0.149 0.000 1.135 87 R CA 1.415 57.435 56.100 -0.132 0.000 0.967 87 R CB -0.319 29.919 30.300 -0.104 0.000 0.861 87 R HN 0.483 nan 8.270 nan 0.000 0.442 88 K N -0.456 119.757 120.400 -0.311 0.000 2.025 88 K HA -0.150 4.170 4.320 0.000 0.000 0.207 88 K C 1.895 178.482 176.600 -0.021 0.000 1.049 88 K CA 1.118 57.257 56.287 -0.246 0.000 0.933 88 K CB -0.096 32.133 32.500 -0.453 0.000 0.714 88 K HN 0.235 nan 8.250 nan 0.000 0.438 89 W N 1.871 123.080 121.300 -0.152 0.000 2.342 89 W HA -0.156 4.504 4.660 0.000 0.000 0.297 89 W C 2.036 178.504 176.519 -0.085 0.000 1.213 89 W CA 0.792 58.069 57.345 -0.114 0.000 1.251 89 W CB -0.892 28.496 29.460 -0.119 0.000 1.136 89 W HN 0.335 nan 8.180 nan 0.000 0.526 90 E N 0.097 120.393 120.200 0.160 0.000 2.077 90 E HA -0.176 4.174 4.350 0.000 0.000 0.193 90 E C 2.258 178.899 176.600 0.070 0.000 0.989 90 E CA 1.736 58.190 56.400 0.090 0.000 0.800 90 E CB -0.212 29.521 29.700 0.055 0.000 0.746 90 E HN 0.037 nan 8.360 nan 0.000 0.452 91 A N 1.252 124.102 122.820 0.049 0.000 1.898 91 A HA -0.199 4.121 4.320 0.000 0.000 0.216 91 A C 1.816 179.431 177.584 0.052 0.000 1.181 91 A CA 1.755 53.815 52.037 0.039 0.000 0.620 91 A CB -0.511 18.499 19.000 0.017 0.000 0.819 91 A HN 0.286 nan 8.150 nan 0.000 0.442 92 D N 0.258 120.698 120.400 0.067 0.000 2.123 92 D HA -0.098 4.542 4.640 0.000 0.000 0.196 92 D C 2.200 178.536 176.300 0.061 0.000 0.992 92 D CA 1.628 55.666 54.000 0.063 0.000 0.833 92 D CB -0.432 40.416 40.800 0.081 0.000 0.954 92 D HN 0.435 nan 8.370 nan 0.000 0.455 93 A N 0.877 123.741 122.820 0.074 0.000 1.898 93 A HA -0.175 4.145 4.320 0.000 0.000 0.216 93 A C 2.075 179.740 177.584 0.135 0.000 1.181 93 A CA 1.343 53.456 52.037 0.127 0.000 0.620 93 A CB -0.319 18.760 19.000 0.132 0.000 0.819 93 A HN 0.126 nan 8.150 nan 0.000 0.442 94 K N -0.448 120.008 120.400 0.093 0.000 2.057 94 K HA -0.173 4.147 4.320 0.000 0.000 0.207 94 K C 2.170 178.799 176.600 0.047 0.000 1.049 94 K CA 1.617 57.943 56.287 0.065 0.000 0.931 94 K CB -0.102 32.429 32.500 0.052 0.000 0.714 94 K HN 0.317 nan 8.250 nan 0.000 0.440 95 K N 1.927 122.355 120.400 0.046 0.000 2.057 95 K HA -0.162 4.158 4.320 0.000 0.000 0.207 95 K C 1.848 178.467 176.600 0.032 0.000 1.049 95 K CA 1.621 57.929 56.287 0.034 0.000 0.931 95 K CB -0.041 32.479 32.500 0.032 0.000 0.714 95 K HN -0.043 nan 8.250 nan 0.000 0.440 96 K N -0.355 120.071 120.400 0.044 0.000 2.057 96 K HA -0.086 4.234 4.320 0.000 0.000 0.206 96 K C 0.488 177.100 176.600 0.020 0.000 1.050 96 K CA 0.912 57.223 56.287 0.040 0.000 0.935 96 K CB 0.128 32.669 32.500 0.069 0.000 0.715 96 K HN 0.146 nan 8.250 nan 0.000 0.439 97 Q N 0.000 119.811 119.800 0.018 0.000 2.315 97 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 97 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 97 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481