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 1fys_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDCSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 1.005 119.589 118.600 -0.026 0.000 2.401 2 c HA 0.515 5.096 4.570 0.019 0.000 0.365 2 c C 1.137 175.194 174.090 -0.054 0.000 1.250 2 c CA -0.297 56.022 56.329 -0.017 0.000 2.131 2 c CB 0.478 42.982 42.510 -0.009 0.000 2.445 2 c HN 0.865 nan 8.230 nan 0.000 0.550 3 D N -0.253 120.109 120.400 -0.063 0.000 2.271 3 D HA 0.055 4.707 4.640 0.019 0.000 0.206 3 D C -0.470 175.504 176.300 -0.543 0.000 0.967 3 D CA 1.480 55.310 54.000 -0.284 0.000 0.867 3 D CB 0.230 40.877 40.800 -0.255 0.000 0.960 3 D HN 0.680 nan 8.370 nan 0.000 0.509 4 Y N -0.616 119.723 120.300 0.064 0.000 2.433 4 Y HA 0.298 4.861 4.550 0.021 0.000 0.337 4 Y C -0.399 175.559 175.900 0.098 0.000 1.026 4 Y CA -0.829 57.318 58.100 0.078 0.000 1.037 4 Y CB 2.135 40.654 38.460 0.099 0.000 1.245 4 Y HN -0.429 nan 8.280 nan 0.000 0.443 5 T N 2.720 117.389 114.554 0.192 0.000 2.809 5 T HA 0.337 4.699 4.350 0.019 0.000 0.296 5 T C -0.857 173.916 174.700 0.121 0.000 1.015 5 T CA -0.422 61.742 62.100 0.106 0.000 0.954 5 T CB 0.030 68.922 68.868 0.041 0.000 0.950 5 T HN 0.666 nan 8.240 nan 0.000 0.450 6 c N 4.294 122.974 118.600 0.133 0.000 2.184 6 c HA 0.738 5.320 4.570 0.019 0.000 0.328 6 c C 1.697 175.833 174.090 0.076 0.000 1.081 6 c CA -0.130 56.279 56.329 0.135 0.000 1.533 6 c CB -1.242 41.408 42.510 0.233 0.000 1.905 6 c HN 1.275 nan 8.230 nan 0.000 0.439 7 G N 3.935 112.770 108.800 0.059 0.000 2.595 7 G HA2 -0.298 3.674 3.960 0.019 0.000 0.297 7 G HA3 -0.298 3.674 3.960 0.019 0.000 0.297 7 G C 1.134 176.042 174.900 0.012 0.000 1.181 7 G CA 0.616 45.739 45.100 0.039 0.000 0.963 7 G HN 0.595 nan 8.290 nan 0.000 0.541 8 S N 1.797 117.494 115.700 -0.004 0.000 2.517 8 S HA 0.193 4.675 4.470 0.019 0.000 0.214 8 S C 0.650 175.204 174.600 -0.077 0.000 0.991 8 S CA 0.111 58.293 58.200 -0.029 0.000 0.906 8 S CB 0.060 63.247 63.200 -0.022 0.000 0.789 8 S HN 0.580 nan 8.310 nan 0.000 0.513 9 N N 1.714 120.350 118.700 -0.107 0.000 2.470 9 N HA 0.171 4.922 4.740 0.019 0.000 0.268 9 N C -0.802 174.470 175.510 -0.396 0.000 1.136 9 N CA -0.037 52.841 53.050 -0.286 0.000 0.961 9 N CB 0.940 39.236 38.487 -0.320 0.000 1.067 9 N HN 0.164 nan 8.380 nan 0.000 0.468 10 c N 4.784 123.114 118.600 -0.451 0.000 2.273 10 c HA 0.544 5.126 4.570 0.019 0.000 0.328 10 c C -1.088 172.761 174.090 -0.403 0.000 1.275 10 c CA -0.550 55.597 56.329 -0.303 0.000 1.704 10 c CB -1.657 40.762 42.510 -0.151 0.000 2.326 10 c HN 0.568 nan 8.230 nan 0.000 0.517 11 Y N 3.715 124.062 120.300 0.078 0.000 2.446 11 Y HA 0.555 5.118 4.550 0.022 0.000 0.345 11 Y C 0.702 176.683 175.900 0.135 0.000 0.984 11 Y CA -0.441 57.719 58.100 0.100 0.000 1.058 11 Y CB 1.866 40.392 38.460 0.109 0.000 1.220 11 Y HN 0.750 nan 8.280 nan 0.000 0.455 12 S N -0.350 115.515 115.700 0.276 0.000 2.730 12 S HA 0.357 4.838 4.470 0.019 0.000 0.284 12 S C 0.826 175.561 174.600 0.225 0.000 1.153 12 S CA -0.412 57.897 58.200 0.182 0.000 0.995 12 S CB 1.510 64.773 63.200 0.106 0.000 1.058 12 S HN 0.583 nan 8.310 nan 0.000 0.552 13 S N 1.256 117.056 115.700 0.167 0.000 2.382 13 S HA -0.121 4.361 4.470 0.019 0.000 0.228 13 S C 2.253 176.914 174.600 0.101 0.000 1.027 13 S CA 1.566 59.871 58.200 0.175 0.000 0.991 13 S CB -0.826 62.437 63.200 0.104 0.000 0.823 13 S HN 0.903 nan 8.310 nan 0.000 0.469 14 S N 2.087 117.833 115.700 0.075 0.000 2.383 14 S HA -0.169 4.313 4.470 0.019 0.000 0.229 14 S C 1.376 176.006 174.600 0.050 0.000 1.030 14 S CA 1.247 59.476 58.200 0.048 0.000 1.002 14 S CB -0.584 62.641 63.200 0.042 0.000 0.829 14 S HN 0.374 nan 8.310 nan 0.000 0.467 15 D N 1.363 121.812 120.400 0.082 0.000 2.097 15 D HA -0.055 4.597 4.640 0.019 0.000 0.195 15 D C 2.149 178.450 176.300 0.001 0.000 0.989 15 D CA 1.338 55.385 54.000 0.079 0.000 0.827 15 D CB -0.705 40.203 40.800 0.180 0.000 0.966 15 D HN 0.465 nan 8.370 nan 0.000 0.456 16 C N 0.673 119.957 119.300 -0.027 0.000 2.446 16 C HA -0.057 4.414 4.460 0.019 0.000 0.277 16 C C 3.021 177.964 174.990 -0.078 0.000 1.275 16 C CA 0.610 59.560 59.018 -0.113 0.000 1.727 16 C CB -0.865 26.771 27.740 -0.174 0.000 2.010 16 C HN 0.294 nan 8.230 nan 0.000 0.486 17 S N 0.719 116.393 115.700 -0.044 0.000 2.368 17 S HA -0.171 4.311 4.470 0.019 0.000 0.225 17 S C 1.874 176.437 174.600 -0.060 0.000 1.030 17 S CA 2.036 60.199 58.200 -0.061 0.000 0.999 17 S CB -0.667 62.511 63.200 -0.037 0.000 0.844 17 S HN 0.705 nan 8.310 nan 0.000 0.459 18 T N 2.456 116.997 114.554 -0.022 0.000 2.708 18 T HA -0.033 4.328 4.350 0.019 0.000 0.266 18 T C 2.179 176.892 174.700 0.021 0.000 1.037 18 T CA 1.279 63.379 62.100 -0.000 0.000 1.146 18 T CB -0.528 68.358 68.868 0.029 0.000 0.865 18 T HN 0.472 nan 8.240 nan 0.000 0.435 19 A N 1.107 123.957 122.820 0.050 0.000 1.873 19 A HA -0.156 4.176 4.320 0.019 0.000 0.215 19 A C 2.282 179.913 177.584 0.078 0.000 1.186 19 A CA 1.849 53.996 52.037 0.184 0.000 0.616 19 A CB -0.775 18.308 19.000 0.140 0.000 0.823 19 A HN 0.554 nan 8.150 nan 0.000 0.442 20 Q N -0.542 119.212 119.800 -0.077 0.000 2.084 20 Q HA -0.152 4.200 4.340 0.019 0.000 0.202 20 Q C 2.193 177.912 176.000 -0.469 0.000 0.978 20 Q CA 1.657 57.278 55.803 -0.302 0.000 0.844 20 Q CB -0.356 28.220 28.738 -0.269 0.000 0.898 20 Q HN 0.603 nan 8.270 nan 0.000 0.426 21 A N 0.620 123.271 122.820 -0.283 0.000 1.940 21 A HA -0.152 4.180 4.320 0.019 0.000 0.219 21 A C 2.223 179.653 177.584 -0.257 0.000 1.176 21 A CA 1.752 53.651 52.037 -0.230 0.000 0.631 21 A CB -0.872 18.048 19.000 -0.132 0.000 0.814 21 A HN 0.566 nan 8.150 nan 0.000 0.446 22 A N -0.611 122.045 122.820 -0.273 0.000 1.872 22 A HA 0.195 4.527 4.320 0.019 0.000 0.214 22 A C 2.421 179.557 177.584 -0.747 0.000 1.187 22 A CA 1.782 53.633 52.037 -0.309 0.000 0.614 22 A CB -1.345 17.637 19.000 -0.029 0.000 0.826 22 A HN 0.701 nan 8.150 nan 0.000 0.442 23 G N -1.924 106.075 108.800 -1.335 0.000 2.402 23 G HA2 -0.246 3.726 3.960 0.019 0.000 0.216 23 G HA3 -0.246 3.726 3.960 0.019 0.000 0.216 23 G C 1.562 176.044 174.900 -0.697 0.000 1.162 23 G CA 1.236 45.348 45.100 -1.648 0.000 0.777 23 G HN 0.531 nan 8.290 nan 0.000 0.539 24 Y N 1.233 120.969 120.300 -0.941 0.000 2.242 24 Y HA -0.011 4.539 4.550 -0.001 0.000 0.291 24 Y C 2.742 178.458 175.900 -0.306 0.000 1.137 24 Y CA 1.959 59.652 58.100 -0.679 0.000 1.181 24 Y CB -0.087 37.908 38.460 -0.773 0.000 0.989 24 Y HN 0.148 nan 8.280 nan 0.000 0.527 25 K N 0.089 120.302 120.400 -0.312 0.000 2.057 25 K HA -0.166 4.166 4.320 0.019 0.000 0.207 25 K C 2.032 178.471 176.600 -0.268 0.000 1.049 25 K CA 1.616 57.742 56.287 -0.268 0.000 0.931 25 K CB -0.364 32.033 32.500 -0.171 0.000 0.714 25 K HN 0.400 nan 8.250 nan 0.000 0.440 26 L N 0.017 121.086 121.223 -0.256 0.000 2.083 26 L HA -0.208 4.143 4.340 0.019 0.000 0.209 26 L C 2.657 179.441 176.870 -0.143 0.000 1.083 26 L CA 1.534 56.278 54.840 -0.162 0.000 0.752 26 L CB -0.623 41.358 42.059 -0.130 0.000 0.899 26 L HN 0.386 nan 8.230 nan 0.000 0.433 27 H N 0.301 119.205 119.070 -0.277 0.000 2.321 27 H HA -0.172 4.395 4.556 0.018 0.000 0.300 27 H C 2.139 177.261 175.328 -0.344 0.000 1.087 27 H CA 1.714 57.580 56.048 -0.304 0.000 1.319 27 H CB 0.139 29.680 29.762 -0.368 0.000 1.379 27 H HN 0.139 nan 8.280 nan 0.000 0.501 28 E N 0.170 119.999 120.200 -0.620 0.000 2.153 28 E HA -0.117 4.245 4.350 0.019 0.000 0.194 28 E C 1.270 177.656 176.600 -0.357 0.000 0.988 28 E CA 1.062 57.119 56.400 -0.572 0.000 0.811 28 E CB -0.081 29.309 29.700 -0.517 0.000 0.746 28 E HN 0.660 nan 8.360 nan 0.000 0.466 29 D N -0.542 119.698 120.400 -0.267 0.000 2.349 29 D HA 0.064 4.716 4.640 0.019 0.000 0.215 29 D C 0.869 177.084 176.300 -0.141 0.000 1.016 29 D CA 0.754 54.652 54.000 -0.169 0.000 0.870 29 D CB 0.334 41.061 40.800 -0.122 0.000 0.917 29 D HN 0.234 nan 8.370 nan 0.000 0.524 30 G N 0.426 109.120 108.800 -0.176 0.000 2.246 30 G HA2 -0.152 3.819 3.960 0.019 0.000 0.273 30 G HA3 -0.152 3.819 3.960 0.019 0.000 0.273 30 G C 0.223 175.100 174.900 -0.038 0.000 1.055 30 G CA 0.636 45.669 45.100 -0.112 0.000 0.851 30 G HN 0.662 nan 8.290 nan 0.000 0.500 31 E N -1.081 119.107 120.200 -0.020 0.000 2.299 31 E HA 0.957 5.318 4.350 0.019 0.000 0.265 31 E C 0.126 176.783 176.600 0.096 0.000 0.911 31 E CA -0.022 56.397 56.400 0.031 0.000 0.789 31 E CB 1.835 31.546 29.700 0.018 0.000 1.246 31 E HN 1.679 nan 8.360 nan 0.000 0.427 32 T N -2.597 112.037 114.554 0.133 0.000 2.903 32 T HA 0.753 5.115 4.350 0.019 0.000 0.299 32 T C -0.154 174.682 174.700 0.226 0.000 1.093 32 T CA -0.096 62.136 62.100 0.219 0.000 1.002 32 T CB 0.762 69.748 68.868 0.196 0.000 1.127 32 T HN 1.575 nan 8.240 nan 0.000 0.488 33 V N -1.899 118.216 119.914 0.335 0.000 2.962 33 V HA 1.013 5.145 4.120 0.019 0.000 0.313 33 V C 0.380 176.672 176.094 0.332 0.000 1.099 33 V CA -0.061 62.406 62.300 0.277 0.000 0.971 33 V CB 0.696 32.676 31.823 0.261 0.000 1.028 33 V HN 2.174 nan 8.190 nan 0.000 0.430 34 G N 2.573 111.501 108.800 0.213 0.000 2.690 34 G HA2 0.026 3.997 3.960 0.019 0.000 0.686 34 G HA3 0.026 3.997 3.960 0.019 0.000 0.686 34 G C 0.487 175.482 174.900 0.159 0.000 1.277 34 G CA 0.335 45.587 45.100 0.253 0.000 0.799 34 G HN 2.353 nan 8.290 nan 0.000 0.613 35 S N -0.773 115.005 115.700 0.130 0.000 2.481 35 S HA -0.031 4.450 4.470 0.019 0.000 0.231 35 S C 1.357 175.967 174.600 0.017 0.000 0.996 35 S CA 1.443 59.684 58.200 0.067 0.000 0.942 35 S CB -0.121 63.117 63.200 0.063 0.000 0.768 35 S HN 0.692 nan 8.310 nan 0.000 0.520 36 N N 0.941 119.630 118.700 -0.018 0.000 2.280 36 N HA 0.167 4.919 4.740 0.019 0.000 0.192 36 N C -0.822 174.483 175.510 -0.342 0.000 1.109 36 N CA 0.187 53.116 53.050 -0.201 0.000 0.855 36 N CB 0.217 38.549 38.487 -0.259 0.000 0.974 36 N HN 0.188 nan 8.380 nan 0.000 0.482 37 S N 1.037 116.656 115.700 -0.134 0.000 3.527 37 S HA -0.197 4.284 4.470 0.019 0.000 0.409 37 S C -0.958 173.692 174.600 0.084 0.000 0.900 37 S CA 0.408 58.610 58.200 0.003 0.000 1.320 37 S CB -1.391 61.813 63.200 0.008 0.000 0.915 37 S HN 0.344 nan 8.310 nan 0.000 0.575 38 Y N 1.751 122.294 120.300 0.405 0.000 2.334 38 Y HA 0.532 5.092 4.550 0.016 0.000 0.328 38 Y C -1.519 174.756 175.900 0.625 0.000 1.130 38 Y CA -2.191 56.188 58.100 0.465 0.000 1.163 38 Y CB 0.841 39.468 38.460 0.277 0.000 1.207 38 Y HN 0.165 nan 8.280 nan 0.000 0.471 39 P HA 0.250 nan 4.420 nan 0.000 0.282 39 P C -1.287 176.279 177.300 0.443 0.000 1.259 39 P CA -0.181 63.302 63.100 0.638 0.000 0.826 39 P CB 1.786 33.788 31.700 0.505 0.000 1.064 40 H N -1.859 117.446 119.070 0.393 0.000 2.985 40 H HA 0.527 5.094 4.556 0.018 0.000 0.360 40 H C -0.499 175.007 175.328 0.297 0.000 1.221 40 H CA -1.301 54.930 56.048 0.305 0.000 1.121 40 H CB 0.739 30.603 29.762 0.170 0.000 1.854 40 H HN 0.199 nan 8.280 nan 0.000 0.551 41 K N 0.734 121.382 120.400 0.413 0.000 2.489 41 K HA 0.014 4.346 4.320 0.019 0.000 0.278 41 K C -1.282 175.406 176.600 0.146 0.000 1.000 41 K CA -0.005 56.330 56.287 0.080 0.000 1.012 41 K CB 0.152 32.649 32.500 -0.005 0.000 0.903 41 K HN 0.647 nan 8.250 nan 0.000 0.485 42 Y N 3.896 124.113 120.300 -0.139 0.000 2.334 42 Y HA 0.216 4.776 4.550 0.016 0.000 0.336 42 Y C -0.013 175.826 175.900 -0.102 0.000 0.960 42 Y CA -0.404 57.636 58.100 -0.100 0.000 1.164 42 Y CB 0.885 39.255 38.460 -0.151 0.000 1.155 42 Y HN 0.724 nan 8.280 nan 0.000 0.478 43 N N 3.673 121.940 118.700 -0.722 0.000 2.467 43 N HA -0.096 4.656 4.740 0.019 0.000 0.184 43 N C -0.151 174.963 175.510 -0.661 0.000 1.106 43 N CA 0.342 52.991 53.050 -0.668 0.000 0.892 43 N CB -0.045 37.919 38.487 -0.871 0.000 0.969 43 N HN 0.634 nan 8.380 nan 0.000 0.454 44 N N -0.102 117.975 118.700 -1.038 0.000 2.738 44 N HA -0.224 4.528 4.740 0.019 0.000 0.249 44 N C -0.361 174.966 175.510 -0.305 0.000 1.047 44 N CA 0.237 52.973 53.050 -0.523 0.000 0.707 44 N CB -1.404 37.044 38.487 -0.064 0.000 0.937 44 N HN 0.303 nan 8.380 nan 0.000 0.545 45 Y N 0.024 120.159 120.300 -0.276 0.000 2.274 45 Y HA -0.084 4.480 4.550 0.023 0.000 0.290 45 Y C 2.052 177.838 175.900 -0.191 0.000 1.145 45 Y CA 1.355 59.356 58.100 -0.164 0.000 1.203 45 Y CB -0.153 38.249 38.460 -0.096 0.000 0.984 45 Y HN 0.303 nan 8.280 nan 0.000 0.533 46 E N -0.581 119.542 120.200 -0.127 0.000 2.204 46 E HA 0.024 4.386 4.350 0.019 0.000 0.195 46 E C 1.756 178.054 176.600 -0.504 0.000 0.990 46 E CA 0.999 57.158 56.400 -0.402 0.000 0.821 46 E CB -0.488 28.682 29.700 -0.883 0.000 0.750 46 E HN 0.412 nan 8.360 nan 0.000 0.477 47 G N 0.191 108.748 108.800 -0.406 0.000 2.248 47 G HA2 -0.267 3.705 3.960 0.019 0.000 0.263 47 G HA3 -0.267 3.705 3.960 0.019 0.000 0.263 47 G C -0.309 174.384 174.900 -0.344 0.000 1.082 47 G CA -0.220 44.705 45.100 -0.292 0.000 0.863 47 G HN 0.096 nan 8.290 nan 0.000 0.495 48 F N 0.583 120.314 119.950 -0.366 0.000 2.459 48 F HA 0.312 4.850 4.527 0.018 0.000 0.346 48 F C 0.973 176.385 175.800 -0.647 0.000 1.128 48 F CA -0.819 56.827 58.000 -0.590 0.000 1.268 48 F CB 0.620 38.988 39.000 -1.053 0.000 1.161 48 F HN 0.060 nan 8.300 nan 0.000 0.583 49 D N 3.300 123.575 120.400 -0.208 0.000 2.558 49 D HA 0.086 4.738 4.640 0.019 0.000 0.221 49 D C -0.532 175.738 176.300 -0.050 0.000 1.143 49 D CA 0.024 53.956 54.000 -0.113 0.000 1.010 49 D CB -0.437 40.352 40.800 -0.018 0.000 1.068 49 D HN 0.038 nan 8.370 nan 0.000 0.511 50 F N 1.350 121.318 119.950 0.029 0.000 2.472 50 F HA 0.033 4.574 4.527 0.023 0.000 0.364 50 F C 2.165 178.000 175.800 0.057 0.000 1.090 50 F CA -1.100 56.893 58.000 -0.011 0.000 1.188 50 F CB 0.921 39.833 39.000 -0.146 0.000 1.105 50 F HN 0.062 nan 8.300 nan 0.000 0.536 51 S N 1.692 117.539 115.700 0.246 0.000 2.383 51 S HA -0.056 4.426 4.470 0.019 0.000 0.227 51 S C 0.844 175.543 174.600 0.164 0.000 1.026 51 S CA 0.692 58.988 58.200 0.160 0.000 0.981 51 S CB -0.930 62.336 63.200 0.110 0.000 0.818 51 S HN 0.440 nan 8.310 nan 0.000 0.472 52 V N 1.472 121.495 119.914 0.181 0.000 3.133 52 V HA 0.633 4.765 4.120 0.019 0.000 0.305 52 V C 0.425 176.665 176.094 0.243 0.000 1.084 52 V CA -0.723 61.676 62.300 0.164 0.000 1.089 52 V CB 0.886 32.778 31.823 0.115 0.000 1.073 52 V HN 0.541 nan 8.190 nan 0.000 0.477 53 S N 2.349 118.126 115.700 0.128 0.000 2.632 53 S HA 0.556 5.038 4.470 0.019 0.000 0.267 53 S C 0.327 174.798 174.600 -0.215 0.000 1.276 53 S CA 0.007 58.230 58.200 0.037 0.000 0.998 53 S CB 1.065 64.264 63.200 -0.001 0.000 0.953 53 S HN 1.871 nan 8.310 nan 0.000 0.547 54 S N 0.958 116.373 115.700 -0.475 0.000 2.681 54 S HA 0.596 5.077 4.470 0.019 0.000 0.270 54 S C -2.457 171.887 174.600 -0.426 0.000 1.209 54 S CA -1.169 56.463 58.200 -0.947 0.000 0.988 54 S CB -0.426 62.274 63.200 -0.833 0.000 1.006 54 S HN 0.802 nan 8.310 nan 0.000 0.558 55 P HA 0.264 nan 4.420 nan 0.000 0.272 55 P C -1.391 175.445 177.300 -0.774 0.000 1.230 55 P CA -0.171 62.582 63.100 -0.578 0.000 0.788 55 P CB 0.090 31.553 31.700 -0.396 0.000 0.949 56 Y N -0.009 120.005 120.300 -0.478 0.000 2.487 56 Y HA 0.507 5.074 4.550 0.028 0.000 0.337 56 Y C -0.007 175.399 175.900 -0.823 0.000 1.076 56 Y CA -0.317 57.502 58.100 -0.469 0.000 1.115 56 Y CB 1.470 39.843 38.460 -0.146 0.000 1.235 56 Y HN 0.270 nan 8.280 nan 0.000 0.468 57 Y N -0.146 119.944 120.300 -0.349 0.000 2.457 57 Y HA 0.381 4.939 4.550 0.015 0.000 0.343 57 Y C -0.531 174.984 175.900 -0.642 0.000 0.994 57 Y CA -1.526 56.245 58.100 -0.549 0.000 1.031 57 Y CB 1.934 39.823 38.460 -0.951 0.000 1.246 57 Y HN 0.555 nan 8.280 nan 0.000 0.449 58 E N 2.941 123.001 120.200 -0.233 0.000 2.204 58 E HA 0.399 4.761 4.350 0.019 0.000 0.276 58 E C -1.418 175.177 176.600 -0.010 0.000 0.974 58 E CA -0.842 55.407 56.400 -0.251 0.000 0.815 58 E CB 2.592 32.121 29.700 -0.285 0.000 1.119 58 E HN 0.696 nan 8.360 nan 0.000 0.393 59 W N 4.561 125.712 121.300 -0.249 0.000 3.211 59 W HA 0.289 4.968 4.660 0.032 0.000 0.335 59 W C -3.010 173.285 176.519 -0.374 0.000 1.113 59 W CA -2.593 54.632 57.345 -0.200 0.000 1.235 59 W CB 2.117 31.664 29.460 0.145 0.000 1.365 59 W HN 0.461 nan 8.180 nan 0.000 0.476 60 P HA 0.132 nan 4.420 nan 0.000 0.271 60 P C -0.678 176.173 177.300 -0.749 0.000 1.216 60 P CA 0.328 62.823 63.100 -1.009 0.000 0.771 60 P CB 1.886 32.762 31.700 -1.372 0.000 0.864 61 I N 3.882 124.185 120.570 -0.446 0.000 2.404 61 I HA 0.316 4.497 4.170 0.019 0.000 0.293 61 I C -0.730 175.270 176.117 -0.197 0.000 0.992 61 I CA -1.372 59.732 61.300 -0.326 0.000 1.149 61 I CB 0.942 38.652 38.000 -0.483 0.000 1.315 61 I HN 0.152 nan 8.210 nan 0.000 0.446 62 L N 6.464 127.663 121.223 -0.040 0.000 2.322 62 L HA 0.386 4.738 4.340 0.019 0.000 0.279 62 L C 1.424 178.459 176.870 0.274 0.000 1.036 62 L CA -0.504 54.394 54.840 0.097 0.000 0.807 62 L CB 1.853 43.959 42.059 0.078 0.000 1.226 62 L HN 0.747 nan 8.230 nan 0.000 0.433 63 S N -0.521 115.330 115.700 0.252 0.000 2.423 63 S HA -0.170 4.312 4.470 0.019 0.000 0.231 63 S C 1.777 176.429 174.600 0.088 0.000 1.014 63 S CA 0.998 59.287 58.200 0.149 0.000 0.965 63 S CB -0.365 62.847 63.200 0.020 0.000 0.785 63 S HN 0.810 nan 8.310 nan 0.000 0.495 64 S N 0.871 116.624 115.700 0.088 0.000 2.474 64 S HA 0.306 4.787 4.470 0.019 0.000 0.235 64 S C 1.807 176.451 174.600 0.073 0.000 0.997 64 S CA 0.808 59.045 58.200 0.062 0.000 0.949 64 S CB -0.904 62.329 63.200 0.054 0.000 0.766 64 S HN 1.475 nan 8.310 nan 0.000 0.517 65 G N 0.628 109.495 108.800 0.112 0.000 2.195 65 G HA2 -0.194 3.777 3.960 0.019 0.000 0.246 65 G HA3 -0.194 3.777 3.960 0.019 0.000 0.246 65 G C -0.405 174.550 174.900 0.091 0.000 0.984 65 G CA 0.082 45.248 45.100 0.110 0.000 0.633 65 G HN 0.558 nan 8.290 nan 0.000 0.525 66 D N 0.383 120.833 120.400 0.083 0.000 2.304 66 D HA 0.486 5.138 4.640 0.019 0.000 0.247 66 D C 0.729 177.087 176.300 0.096 0.000 1.089 66 D CA -0.206 53.840 54.000 0.076 0.000 0.910 66 D CB 1.786 42.621 40.800 0.060 0.000 1.199 66 D HN 0.137 nan 8.370 nan 0.000 0.426 67 V N 2.674 122.654 119.914 0.109 0.000 2.530 67 V HA -0.038 4.094 4.120 0.019 0.000 0.282 67 V C 0.078 176.272 176.094 0.168 0.000 1.048 67 V CA -0.582 61.822 62.300 0.174 0.000 0.997 67 V CB 0.283 32.222 31.823 0.194 0.000 0.987 67 V HN 0.400 nan 8.190 nan 0.000 0.477 68 Y N 4.616 124.928 120.300 0.019 0.000 2.717 68 Y HA 0.093 4.653 4.550 0.017 0.000 0.330 68 Y C 1.324 177.251 175.900 0.046 0.000 1.217 68 Y CA 0.755 58.781 58.100 -0.123 0.000 1.506 68 Y CB 0.922 39.031 38.460 -0.585 0.000 1.268 68 Y HN 0.741 nan 8.280 nan 0.000 0.561 69 S N 1.930 117.249 115.700 -0.635 0.000 2.847 69 S HA 0.430 4.912 4.470 0.019 0.000 0.254 69 S C 0.863 175.160 174.600 -0.505 0.000 1.039 69 S CA 0.036 58.013 58.200 -0.373 0.000 1.113 69 S CB 0.380 63.498 63.200 -0.136 0.000 1.092 69 S HN 1.436 nan 8.310 nan 0.000 0.620 70 G N 0.139 108.287 108.800 -1.087 0.000 2.485 70 G HA2 0.088 4.060 3.960 0.019 0.000 0.181 70 G HA3 0.088 4.060 3.960 0.019 0.000 0.181 70 G C 0.602 175.383 174.900 -0.197 0.000 0.999 70 G CA 0.030 44.838 45.100 -0.486 0.000 0.721 70 G HN 0.846 nan 8.290 nan 0.000 0.486 71 G N 0.705 109.381 108.800 -0.207 0.000 2.873 71 G HA2 0.446 4.417 3.960 0.019 0.000 0.170 71 G HA3 0.446 4.417 3.960 0.019 0.000 0.170 71 G C 0.476 175.526 174.900 0.250 0.000 1.608 71 G CA 0.688 45.817 45.100 0.048 0.000 1.084 71 G HN 0.752 nan 8.290 nan 0.000 0.563 72 S N 2.112 117.931 115.700 0.199 0.000 2.510 72 S HA 0.252 4.733 4.470 0.019 0.000 0.279 72 S C -0.976 173.764 174.600 0.234 0.000 1.284 72 S CA -0.634 57.677 58.200 0.185 0.000 1.059 72 S CB 1.758 65.021 63.200 0.105 0.000 0.901 72 S HN 0.457 nan 8.310 nan 0.000 0.491 73 P HA 0.124 nan 4.420 nan 0.000 0.227 73 P C 0.845 178.048 177.300 -0.163 0.000 1.161 73 P CA 0.724 63.681 63.100 -0.239 0.000 0.788 73 P CB -0.134 31.374 31.700 -0.320 0.000 0.822 74 G N 0.294 109.082 108.800 -0.019 0.000 2.632 74 G HA2 -0.101 3.871 3.960 0.019 0.000 0.224 74 G HA3 -0.101 3.871 3.960 0.019 0.000 0.224 74 G C 0.759 175.689 174.900 0.050 0.000 1.341 74 G CA -0.042 45.066 45.100 0.013 0.000 0.880 74 G HN 0.369 nan 8.290 nan 0.000 0.566 75 A N -0.947 121.924 122.820 0.085 0.000 2.197 75 A HA 0.453 4.785 4.320 0.019 0.000 0.210 75 A C 0.674 178.339 177.584 0.135 0.000 1.180 75 A CA 1.517 53.658 52.037 0.173 0.000 0.846 75 A CB 0.102 19.196 19.000 0.156 0.000 0.884 75 A HN 0.647 nan 8.150 nan 0.000 0.487 76 D N 0.770 121.199 120.400 0.048 0.000 2.193 76 D HA 0.553 5.204 4.640 0.019 0.000 0.249 76 D C -0.111 176.083 176.300 -0.178 0.000 1.034 76 D CA 0.016 54.001 54.000 -0.024 0.000 0.902 76 D CB 0.969 41.786 40.800 0.028 0.000 1.182 76 D HN 0.061 nan 8.370 nan 0.000 0.436 77 R N 0.328 120.681 120.500 -0.246 0.000 2.698 77 R HA 0.468 4.820 4.340 0.019 0.000 0.275 77 R C -0.866 175.204 176.300 -0.383 0.000 1.001 77 R CA -0.967 54.921 56.100 -0.353 0.000 0.896 77 R CB 1.766 31.816 30.300 -0.418 0.000 1.218 77 R HN 0.335 nan 8.270 nan 0.000 0.462 78 V N -0.831 118.909 119.914 -0.290 0.000 2.472 78 V HA 0.667 4.798 4.120 0.019 0.000 0.290 78 V C -0.023 175.935 176.094 -0.226 0.000 1.037 78 V CA -0.773 61.376 62.300 -0.253 0.000 0.908 78 V CB 1.846 33.606 31.823 -0.105 0.000 0.985 78 V HN 0.355 nan 8.190 nan 0.000 0.454 79 V N 6.662 126.354 119.914 -0.370 0.000 2.384 79 V HA 0.651 4.783 4.120 0.019 0.000 0.287 79 V C -0.200 175.728 176.094 -0.278 0.000 1.020 79 V CA -0.255 61.761 62.300 -0.474 0.000 0.850 79 V CB 0.840 32.172 31.823 -0.818 0.000 0.987 79 V HN 0.965 nan 8.190 nan 0.000 0.436 80 F N 3.269 123.137 119.950 -0.137 0.000 2.611 80 F HA 0.878 5.407 4.527 0.004 0.000 0.324 80 F C -0.211 175.646 175.800 0.095 0.000 1.061 80 F CA -1.124 56.837 58.000 -0.064 0.000 0.954 80 F CB 1.323 40.283 39.000 -0.068 0.000 1.301 80 F HN 0.479 nan 8.300 nan 0.000 0.482 81 N N -0.384 118.490 118.700 0.291 0.000 2.813 81 N HA 0.258 5.010 4.740 0.019 0.000 0.320 81 N C 0.305 176.049 175.510 0.389 0.000 1.315 81 N CA -0.552 52.635 53.050 0.228 0.000 0.871 81 N CB 0.383 38.918 38.487 0.079 0.000 1.241 81 N HN 0.755 nan 8.380 nan 0.000 0.602 82 E N -0.908 119.477 120.200 0.308 0.000 2.268 82 E HA -0.029 4.333 4.350 0.019 0.000 0.195 82 E C 0.025 176.811 176.600 0.309 0.000 0.995 82 E CA 1.143 57.770 56.400 0.378 0.000 0.836 82 E CB -0.456 29.407 29.700 0.270 0.000 0.763 82 E HN 0.692 nan 8.360 nan 0.000 0.491 83 N N 0.104 118.900 118.700 0.160 0.000 2.268 83 N HA 0.103 4.854 4.740 0.019 0.000 0.204 83 N C -0.488 174.962 175.510 -0.099 0.000 1.124 83 N CA 0.193 53.278 53.050 0.058 0.000 0.838 83 N CB 0.074 38.580 38.487 0.032 0.000 0.994 83 N HN 0.145 nan 8.380 nan 0.000 0.489 84 N N 0.992 119.557 118.700 -0.225 0.000 2.754 84 N HA -0.215 4.537 4.740 0.019 0.000 0.248 84 N C -1.201 174.139 175.510 -0.283 0.000 1.093 84 N CA 0.190 52.879 53.050 -0.601 0.000 0.699 84 N CB -0.475 37.389 38.487 -1.038 0.000 1.016 84 N HN 0.439 nan 8.380 nan 0.000 0.552 85 Q N 0.733 120.474 119.800 -0.098 0.000 2.274 85 Q HA 0.414 4.766 4.340 0.019 0.000 0.260 85 Q C -0.340 175.646 176.000 -0.023 0.000 0.974 85 Q CA -0.815 54.954 55.803 -0.058 0.000 0.876 85 Q CB 2.103 30.831 28.738 -0.016 0.000 1.297 85 Q HN 0.267 nan 8.270 nan 0.000 0.446 86 L N 1.832 123.021 121.223 -0.056 0.000 2.369 86 L HA 0.224 4.575 4.340 0.019 0.000 0.279 86 L C 0.458 177.244 176.870 -0.140 0.000 1.108 86 L CA 0.587 55.377 54.840 -0.085 0.000 0.852 86 L CB 0.645 42.644 42.059 -0.101 0.000 1.169 86 L HN 0.866 nan 8.230 nan 0.000 0.452 87 A N 3.781 126.437 122.820 -0.275 0.000 1.943 87 A HA 0.616 4.948 4.320 0.019 0.000 0.213 87 A C 0.963 178.149 177.584 -0.663 0.000 1.181 87 A CA 0.923 52.636 52.037 -0.539 0.000 0.653 87 A CB -0.441 17.991 19.000 -0.947 0.000 0.833 87 A HN 0.947 nan 8.150 nan 0.000 0.451 88 G N -2.684 105.751 108.800 -0.608 0.000 2.328 88 G HA2 0.450 4.421 3.960 0.019 0.000 0.295 88 G HA3 0.450 4.421 3.960 0.019 0.000 0.295 88 G C -1.833 172.787 174.900 -0.468 0.000 1.413 88 G CA -0.028 44.819 45.100 -0.421 0.000 0.817 88 G HN 0.530 nan 8.290 nan 0.000 0.546 89 V N 1.326 120.988 119.914 -0.420 0.000 2.407 89 V HA 0.682 4.813 4.120 0.019 0.000 0.291 89 V C 0.337 176.223 176.094 -0.346 0.000 1.018 89 V CA -0.541 61.488 62.300 -0.451 0.000 0.842 89 V CB 0.826 32.288 31.823 -0.600 0.000 0.996 89 V HN 0.902 nan 8.190 nan 0.000 0.426 90 I N 1.445 121.788 120.570 -0.378 0.000 3.108 90 I HA 0.973 5.154 4.170 0.019 0.000 0.312 90 I C -0.463 175.603 176.117 -0.085 0.000 1.095 90 I CA -0.561 60.565 61.300 -0.290 0.000 1.000 90 I CB 2.671 40.373 38.000 -0.497 0.000 1.229 90 I HN 0.555 nan 8.210 nan 0.000 0.454 91 T N -0.678 113.959 114.554 0.138 0.000 2.889 91 T HA 0.378 4.740 4.350 0.019 0.000 0.315 91 T C 0.011 174.822 174.700 0.184 0.000 1.291 91 T CA -0.395 61.816 62.100 0.184 0.000 1.028 91 T CB 1.311 70.252 68.868 0.121 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.486 120.627 119.070 0.118 0.000 2.535 92 H HA 0.174 4.741 4.556 0.020 0.000 0.273 92 H C 0.753 176.084 175.328 0.005 0.000 0.983 92 H CA 0.586 56.593 56.048 -0.068 0.000 1.238 92 H CB 0.130 29.793 29.762 -0.164 0.000 1.412 92 H HN 0.479 nan 8.280 nan 0.000 0.562 93 T N 0.316 114.961 114.554 0.151 0.000 2.867 93 T HA 0.241 4.602 4.350 0.019 0.000 0.297 93 T C 1.236 175.992 174.700 0.093 0.000 0.989 93 T CA 0.896 63.057 62.100 0.103 0.000 1.159 93 T CB 0.530 69.451 68.868 0.088 0.000 0.928 93 T HN 0.620 nan 8.240 nan 0.000 0.538 94 G N 2.045 110.888 108.800 0.072 0.000 2.179 94 G HA2 -0.061 3.910 3.960 0.019 0.000 0.260 94 G HA3 -0.061 3.910 3.960 0.019 0.000 0.260 94 G C 0.160 175.104 174.900 0.074 0.000 0.977 94 G CA -0.053 45.086 45.100 0.066 0.000 0.641 94 G HN 1.167 nan 8.290 nan 0.000 0.533 95 A N -0.260 122.611 122.820 0.085 0.000 2.340 95 A HA 0.856 5.187 4.320 0.019 0.000 0.331 95 A C 0.497 178.115 177.584 0.057 0.000 1.140 95 A CA 0.730 52.820 52.037 0.088 0.000 0.801 95 A CB 1.400 20.477 19.000 0.128 0.000 1.234 95 A HN 1.531 nan 8.150 nan 0.000 0.469 96 S N 1.376 117.102 115.700 0.045 0.000 2.549 96 S HA 0.441 4.923 4.470 0.019 0.000 0.283 96 S C 1.446 176.049 174.600 0.006 0.000 1.320 96 S CA 0.895 59.108 58.200 0.021 0.000 1.058 96 S CB -0.361 62.848 63.200 0.016 0.000 0.882 96 S HN 2.462 nan 8.310 nan 0.000 0.498 97 G N 5.291 114.080 108.800 -0.017 0.000 2.702 97 G HA2 -0.392 3.580 3.960 0.019 0.000 0.342 97 G HA3 -0.392 3.580 3.960 0.019 0.000 0.342 97 G C 0.591 175.438 174.900 -0.089 0.000 1.258 97 G CA 1.107 46.180 45.100 -0.046 0.000 0.990 97 G HN 0.765 nan 8.290 nan 0.000 0.548 98 N N 1.789 120.445 118.700 -0.074 0.000 2.251 98 N HA 0.194 4.946 4.740 0.019 0.000 0.217 98 N C 0.466 175.985 175.510 0.014 0.000 1.124 98 N CA -0.067 52.915 53.050 -0.114 0.000 0.843 98 N CB 0.055 38.502 38.487 -0.067 0.000 1.024 98 N HN 0.404 nan 8.380 nan 0.000 0.501 99 N N -0.189 118.539 118.700 0.047 0.000 2.347 99 N HA 0.168 4.920 4.740 0.019 0.000 0.253 99 N C -0.708 174.823 175.510 0.036 0.000 1.274 99 N CA 0.464 53.572 53.050 0.097 0.000 0.941 99 N CB 0.548 39.094 38.487 0.097 0.000 1.200 99 N HN -0.056 nan 8.380 nan 0.000 0.514 100 F N -0.645 119.437 119.950 0.221 0.000 2.593 100 F HA 0.502 5.042 4.527 0.022 0.000 0.320 100 F C 0.226 176.232 175.800 0.344 0.000 1.060 100 F CA -0.838 57.288 58.000 0.209 0.000 0.940 100 F CB 1.582 40.750 39.000 0.281 0.000 1.268 100 F HN 0.114 nan 8.300 nan 0.000 0.475 101 V N -1.619 118.613 119.914 0.530 0.000 3.007 101 V HA 0.604 4.735 4.120 0.019 0.000 0.311 101 V C -0.728 175.484 176.094 0.198 0.000 1.120 101 V CA -1.098 61.465 62.300 0.438 0.000 0.980 101 V CB 1.749 33.718 31.823 0.243 0.000 1.033 101 V HN 0.754 nan 8.190 nan 0.000 0.429 102 E N 0.788 120.995 120.200 0.013 0.000 2.373 102 E HA 0.353 4.715 4.350 0.019 0.000 0.263 102 E C -0.779 175.798 176.600 -0.037 0.000 1.073 102 E CA -0.418 55.853 56.400 -0.214 0.000 0.894 102 E CB 1.340 30.869 29.700 -0.284 0.000 1.008 102 E HN 0.838 nan 8.360 nan 0.000 0.420 103 c N 2.693 121.274 118.600 -0.031 0.000 2.452 103 c HA 0.210 4.792 4.570 0.019 0.000 0.379 103 c C 1.172 175.318 174.090 0.093 0.000 1.275 103 c CA -0.673 55.693 56.329 0.062 0.000 2.056 103 c CB -0.311 42.259 42.510 0.101 0.000 2.506 103 c HN 0.735 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.603 114.554 0.082 0.000 3.816 104 T HA 0.000 4.362 4.350 0.019 0.000 0.228 104 T CA 0.000 62.135 62.100 0.058 0.000 1.349 104 T CB 0.000 68.890 68.868 0.036 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658