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 2aw7_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 2.455 123.686 121.223 0.013 0.000 2.864 2 L HA 0.782 5.122 4.340 -0.000 0.000 0.177 2 L C 0.575 177.465 176.870 0.033 0.000 1.341 2 L CA 2.099 56.961 54.840 0.038 0.000 0.892 2 L CB 0.596 42.678 42.059 0.038 0.000 1.290 2 L HN 1.142 nan 8.230 nan 0.000 0.545 3 S N -3.400 112.316 115.700 0.026 0.000 2.859 3 S HA 0.197 4.667 4.470 -0.000 0.000 0.286 3 S C 0.080 174.691 174.600 0.020 0.000 1.230 3 S CA 0.169 58.381 58.200 0.021 0.000 1.340 3 S CB -0.162 63.055 63.200 0.028 0.000 1.292 3 S HN 0.314 nan 8.310 nan 0.000 0.411 4 T N -0.277 114.289 114.554 0.020 0.000 3.250 4 T HA 0.357 4.707 4.350 -0.000 0.000 0.265 4 T C 1.487 176.201 174.700 0.024 0.000 0.973 4 T CA 0.463 62.575 62.100 0.019 0.000 1.040 4 T CB -0.479 68.397 68.868 0.013 0.000 1.167 4 T HN 0.626 nan 8.240 nan 0.000 0.471 5 E N 1.869 122.083 120.200 0.024 0.000 2.017 5 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 5 E C 2.348 178.971 176.600 0.038 0.000 0.997 5 E CA 1.248 57.664 56.400 0.027 0.000 0.804 5 E CB -0.217 29.497 29.700 0.023 0.000 0.757 5 E HN 0.453 nan 8.360 nan 0.000 0.448 6 A N -0.003 122.845 122.820 0.047 0.000 2.015 6 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 6 A C 2.291 179.913 177.584 0.063 0.000 1.163 6 A CA 1.720 53.797 52.037 0.066 0.000 0.646 6 A CB -0.631 18.423 19.000 0.089 0.000 0.806 6 A HN 0.314 nan 8.150 nan 0.000 0.448 7 T N -0.114 114.468 114.554 0.048 0.000 2.821 7 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 7 T C 2.144 176.868 174.700 0.041 0.000 1.046 7 T CA 1.477 63.600 62.100 0.038 0.000 1.139 7 T CB -0.221 68.663 68.868 0.028 0.000 0.871 7 T HN 0.563 nan 8.240 nan 0.000 0.454 8 A N 1.102 123.946 122.820 0.040 0.000 1.943 8 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 8 A C 2.160 179.775 177.584 0.052 0.000 1.181 8 A CA 1.160 53.222 52.037 0.041 0.000 0.653 8 A CB -0.346 18.673 19.000 0.031 0.000 0.833 8 A HN 0.414 nan 8.150 nan 0.000 0.451 9 K N -0.072 120.361 120.400 0.055 0.000 2.103 9 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 9 K C 1.796 178.451 176.600 0.093 0.000 1.048 9 K CA 1.654 57.978 56.287 0.061 0.000 0.930 9 K CB -0.271 32.263 32.500 0.057 0.000 0.716 9 K HN 0.488 nan 8.250 nan 0.000 0.444 10 I N 0.577 121.219 120.570 0.119 0.000 2.394 10 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 10 I C 1.607 177.879 176.117 0.259 0.000 1.136 10 I CA 0.774 62.199 61.300 0.208 0.000 1.425 10 I CB 0.195 38.277 38.000 0.138 0.000 1.079 10 I HN -0.013 nan 8.210 nan 0.000 0.425 11 V N 0.267 120.270 119.914 0.148 0.000 2.427 11 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 11 V C 2.192 178.359 176.094 0.121 0.000 1.051 11 V CA 2.027 64.406 62.300 0.132 0.000 1.048 11 V CB -0.701 31.167 31.823 0.075 0.000 0.666 11 V HN 0.420 nan 8.190 nan 0.000 0.456 12 S N -0.480 115.271 115.700 0.084 0.000 2.660 12 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 12 S C 1.446 176.050 174.600 0.006 0.000 0.963 12 S CA 0.422 58.647 58.200 0.041 0.000 0.932 12 S CB -0.129 63.087 63.200 0.027 0.000 0.775 12 S HN 0.593 nan 8.310 nan 0.000 0.531 13 E N -0.301 119.916 120.200 0.027 0.000 2.514 13 E HA 0.317 4.667 4.350 -0.000 0.000 0.215 13 E C -0.475 175.815 176.600 -0.517 0.000 0.946 13 E CA 0.297 56.581 56.400 -0.193 0.000 1.038 13 E CB 0.523 30.138 29.700 -0.142 0.000 1.069 13 E HN 0.400 nan 8.360 nan 0.000 0.503 14 F N -0.152 119.801 119.950 0.004 0.000 2.706 14 F HA 0.610 5.137 4.527 -0.000 0.000 0.328 14 F C 0.831 176.636 175.800 0.009 0.000 1.123 14 F CA -0.231 57.772 58.000 0.004 0.000 0.978 14 F CB 1.496 40.498 39.000 0.003 0.000 1.404 14 F HN -0.002 nan 8.300 nan 0.000 0.497 15 G N 0.708 109.647 108.800 0.232 0.000 2.566 15 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.599 15 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.599 15 G C -0.170 174.779 174.900 0.081 0.000 1.292 15 G CA -0.581 44.597 45.100 0.132 0.000 0.922 15 G HN 0.647 nan 8.290 nan 0.000 0.514 16 R N -0.418 120.119 120.500 0.061 0.000 2.140 16 R HA 0.159 4.499 4.340 -0.000 0.000 0.200 16 R C 0.594 176.912 176.300 0.029 0.000 1.069 16 R CA 0.670 56.794 56.100 0.040 0.000 1.088 16 R CB 0.073 30.397 30.300 0.040 0.000 1.012 16 R HN 0.659 nan 8.270 nan 0.000 0.500 17 D N 0.245 120.664 120.400 0.032 0.000 2.507 17 D HA 0.295 4.935 4.640 -0.000 0.000 0.280 17 D C -0.518 175.796 176.300 0.023 0.000 1.219 17 D CA -0.301 53.713 54.000 0.024 0.000 1.085 17 D CB 0.627 41.442 40.800 0.025 0.000 1.134 17 D HN 0.029 nan 8.370 nan 0.000 0.583 18 A N 0.440 123.271 122.820 0.018 0.000 2.252 18 A HA 0.397 4.717 4.320 -0.000 0.000 0.309 18 A C -0.377 177.220 177.584 0.021 0.000 1.285 18 A CA -0.242 51.805 52.037 0.016 0.000 0.900 18 A CB -0.500 18.507 19.000 0.011 0.000 1.157 18 A HN 0.597 nan 8.150 nan 0.000 0.536 19 N N 1.878 120.593 118.700 0.026 0.000 2.408 19 N HA -0.127 4.613 4.740 -0.000 0.000 0.293 19 N C -1.364 174.165 175.510 0.031 0.000 1.433 19 N CA 1.766 54.833 53.050 0.029 0.000 0.637 19 N CB -0.306 38.194 38.487 0.022 0.000 0.941 19 N HN 0.829 nan 8.380 nan 0.000 0.499 20 D N -0.698 119.725 120.400 0.039 0.000 2.668 20 D HA 0.090 4.730 4.640 -0.000 0.000 0.234 20 D C 0.857 177.183 176.300 0.043 0.000 1.349 20 D CA -0.020 54.002 54.000 0.038 0.000 0.889 20 D CB -0.458 40.365 40.800 0.039 0.000 1.520 20 D HN 0.369 nan 8.370 nan 0.000 0.521 21 T N -1.745 112.830 114.554 0.036 0.000 2.849 21 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 21 T C 2.005 176.721 174.700 0.027 0.000 1.066 21 T CA 1.587 63.706 62.100 0.033 0.000 1.130 21 T CB -0.411 68.472 68.868 0.023 0.000 0.864 21 T HN 0.360 nan 8.240 nan 0.000 0.481 22 G N 1.001 109.817 108.800 0.026 0.000 2.559 22 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 22 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 22 G C 0.723 175.644 174.900 0.036 0.000 1.126 22 G CA 0.368 45.482 45.100 0.023 0.000 0.778 22 G HN 0.665 nan 8.290 nan 0.000 0.543 23 S N -0.075 115.654 115.700 0.048 0.000 2.558 23 S HA 0.144 4.614 4.470 -0.000 0.000 0.288 23 S C 1.928 176.570 174.600 0.069 0.000 1.318 23 S CA 0.508 58.748 58.200 0.066 0.000 1.056 23 S CB 0.605 63.850 63.200 0.075 0.000 0.853 23 S HN 0.285 nan 8.310 nan 0.000 0.505 24 T N 5.192 119.805 114.554 0.097 0.000 2.555 24 T HA -0.173 4.177 4.350 -0.000 0.000 0.264 24 T C 1.503 176.245 174.700 0.070 0.000 1.083 24 T CA 2.162 64.328 62.100 0.111 0.000 1.179 24 T CB -0.847 68.125 68.868 0.173 0.000 0.863 24 T HN 0.822 nan 8.240 nan 0.000 0.412 25 E N 0.836 121.086 120.200 0.083 0.000 2.108 25 E HA -0.155 4.195 4.350 -0.000 0.000 0.203 25 E C 2.262 178.842 176.600 -0.033 0.000 1.022 25 E CA 1.224 57.663 56.400 0.064 0.000 0.823 25 E CB -1.029 28.775 29.700 0.173 0.000 0.744 25 E HN 0.265 nan 8.360 nan 0.000 0.456 26 V N 0.987 120.921 119.914 0.033 0.000 2.255 26 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 26 V C 2.372 178.417 176.094 -0.083 0.000 1.051 26 V CA 2.270 64.566 62.300 -0.007 0.000 1.018 26 V CB -0.671 31.186 31.823 0.057 0.000 0.641 26 V HN 0.310 nan 8.190 nan 0.000 0.445 27 Q N -0.676 119.102 119.800 -0.037 0.000 2.112 27 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 27 Q C 2.319 178.272 176.000 -0.079 0.000 0.987 27 Q CA 2.098 57.876 55.803 -0.042 0.000 0.858 27 Q CB -0.415 28.316 28.738 -0.010 0.000 0.905 27 Q HN 0.569 nan 8.270 nan 0.000 0.420 28 V N 0.956 120.816 119.914 -0.090 0.000 2.216 28 V HA -0.304 3.816 4.120 -0.000 0.000 0.243 28 V C 2.343 178.307 176.094 -0.215 0.000 1.044 28 V CA 1.955 64.187 62.300 -0.114 0.000 0.995 28 V CB -1.199 30.573 31.823 -0.085 0.000 0.633 28 V HN 0.446 nan 8.190 nan 0.000 0.446 29 A N -0.636 121.944 122.820 -0.401 0.000 1.927 29 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 29 A C 2.260 179.614 177.584 -0.383 0.000 1.185 29 A CA 2.582 54.247 52.037 -0.619 0.000 0.639 29 A CB -0.724 17.306 19.000 -1.616 0.000 0.820 29 A HN 0.524 nan 8.150 nan 0.000 0.451 30 L N -1.190 119.867 121.223 -0.277 0.000 2.109 30 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 30 L C 2.254 179.051 176.870 -0.122 0.000 1.086 30 L CA 1.045 55.792 54.840 -0.154 0.000 0.760 30 L CB -0.095 41.910 42.059 -0.091 0.000 0.910 30 L HN 0.409 nan 8.230 nan 0.000 0.437 31 L N -1.166 119.990 121.223 -0.112 0.000 2.478 31 L HA -0.088 4.252 4.340 -0.000 0.000 0.223 31 L C 1.939 178.756 176.870 -0.087 0.000 1.140 31 L CA 0.685 55.479 54.840 -0.076 0.000 0.842 31 L CB -0.233 41.794 42.059 -0.054 0.000 0.953 31 L HN 0.264 nan 8.230 nan 0.000 0.452 32 T N -1.027 113.449 114.554 -0.130 0.000 3.031 32 T HA 0.073 4.423 4.350 -0.000 0.000 0.254 32 T C 1.977 176.580 174.700 -0.163 0.000 1.060 32 T CA 0.797 62.821 62.100 -0.127 0.000 1.135 32 T CB 0.203 68.982 68.868 -0.147 0.000 0.896 32 T HN 0.363 nan 8.240 nan 0.000 0.472 33 A N 1.781 124.469 122.820 -0.220 0.000 1.873 33 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 33 A C 2.262 179.592 177.584 -0.424 0.000 1.186 33 A CA 1.430 53.231 52.037 -0.394 0.000 0.616 33 A CB -0.629 18.173 19.000 -0.331 0.000 0.823 33 A HN 0.476 nan 8.150 nan 0.000 0.442 34 Q N -0.393 119.298 119.800 -0.183 0.000 2.030 34 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 34 Q C 2.015 178.019 176.000 0.008 0.000 0.986 34 Q CA 1.626 57.400 55.803 -0.048 0.000 0.843 34 Q CB -0.375 28.359 28.738 -0.008 0.000 0.904 34 Q HN 0.580 nan 8.270 nan 0.000 0.420 35 I N 1.374 121.940 120.570 -0.007 0.000 2.181 35 I HA -0.344 3.826 4.170 -0.000 0.000 0.247 35 I C 1.625 177.780 176.117 0.063 0.000 1.081 35 I CA 1.760 63.080 61.300 0.034 0.000 1.340 35 I CB -1.323 36.678 38.000 0.001 0.000 1.036 35 I HN 0.360 nan 8.210 nan 0.000 0.417 36 N N -0.582 118.128 118.700 0.017 0.000 2.251 36 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 36 N C 1.548 177.179 175.510 0.201 0.000 1.019 36 N CA 0.476 53.572 53.050 0.078 0.000 0.862 36 N CB -0.184 38.323 38.487 0.034 0.000 0.992 36 N HN 0.539 nan 8.380 nan 0.000 0.429 37 H N -0.255 118.849 119.070 0.057 0.000 2.563 37 H HA 0.020 4.576 4.556 0.000 0.000 0.272 37 H C 1.180 176.551 175.328 0.071 0.000 1.005 37 H CA -0.038 56.041 56.048 0.052 0.000 1.171 37 H CB 0.453 30.235 29.762 0.033 0.000 1.351 37 H HN 0.139 nan 8.280 nan 0.000 0.602 38 L N 0.029 121.388 121.223 0.227 0.000 2.642 38 L HA 0.021 4.361 4.340 -0.000 0.000 0.233 38 L C 2.011 179.076 176.870 0.324 0.000 1.077 38 L CA 0.615 55.603 54.840 0.246 0.000 0.879 38 L CB 0.140 42.370 42.059 0.285 0.000 1.151 38 L HN 0.079 nan 8.230 nan 0.000 0.495 39 Q N 0.022 119.980 119.800 0.263 0.000 2.014 39 Q HA -0.196 4.144 4.340 -0.000 0.000 0.207 39 Q C 1.985 178.107 176.000 0.204 0.000 0.993 39 Q CA 1.958 57.905 55.803 0.239 0.000 0.850 39 Q CB -0.831 27.999 28.738 0.153 0.000 0.916 39 Q HN 0.614 nan 8.270 nan 0.000 0.417 40 G N 0.395 109.287 108.800 0.154 0.000 2.505 40 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 40 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 40 G C 1.198 176.165 174.900 0.112 0.000 1.145 40 G CA 1.675 46.842 45.100 0.112 0.000 0.761 40 G HN 0.513 nan 8.290 nan 0.000 0.571 41 H N -0.016 119.060 119.070 0.010 0.000 2.321 41 H HA 0.014 4.570 4.556 0.000 0.000 0.300 41 H C 2.085 177.350 175.328 -0.105 0.000 1.087 41 H CA 1.566 57.552 56.048 -0.104 0.000 1.319 41 H CB -0.514 29.062 29.762 -0.310 0.000 1.379 41 H HN 0.369 nan 8.280 nan 0.000 0.501 42 F N 0.147 119.980 119.950 -0.194 0.000 2.456 42 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 42 F C 2.688 178.424 175.800 -0.106 0.000 1.104 42 F CA 0.517 58.380 58.000 -0.230 0.000 1.435 42 F CB -0.286 38.664 39.000 -0.083 0.000 1.078 42 F HN 0.361 nan 8.300 nan 0.000 0.546 43 A N -0.889 121.992 122.820 0.101 0.000 2.024 43 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 43 A C 1.426 179.014 177.584 0.005 0.000 1.164 43 A CA 1.396 53.469 52.037 0.060 0.000 0.643 43 A CB -0.275 18.757 19.000 0.053 0.000 0.806 43 A HN 0.180 nan 8.150 nan 0.000 0.451 44 E N -2.224 117.958 120.200 -0.030 0.000 2.390 44 E HA 0.445 4.795 4.350 -0.000 0.000 0.249 44 E C -0.356 176.171 176.600 -0.120 0.000 0.981 44 E CA -0.893 55.437 56.400 -0.118 0.000 0.860 44 E CB 0.618 30.218 29.700 -0.167 0.000 1.278 44 E HN 0.414 nan 8.360 nan 0.000 0.416 45 H N -0.113 118.871 119.070 -0.143 0.000 2.636 45 H HA -0.186 4.370 4.556 0.000 0.000 0.312 45 H C 0.857 176.097 175.328 -0.146 0.000 1.106 45 H CA 1.091 57.042 56.048 -0.161 0.000 1.139 45 H CB -1.299 28.323 29.762 -0.233 0.000 1.423 45 H HN 0.338 nan 8.280 nan 0.000 0.407 46 K N 0.604 120.984 120.400 -0.034 0.000 2.189 46 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 46 K C 1.281 177.843 176.600 -0.063 0.000 1.046 46 K CA 1.720 58.004 56.287 -0.005 0.000 0.928 46 K CB -0.078 32.412 32.500 -0.016 0.000 0.720 46 K HN 0.469 nan 8.250 nan 0.000 0.458 47 K N 1.095 121.409 120.400 -0.143 0.000 2.504 47 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 47 K C 0.033 176.382 176.600 -0.419 0.000 1.028 47 K CA 0.003 56.053 56.287 -0.395 0.000 1.164 47 K CB 0.233 32.584 32.500 -0.250 0.000 0.877 47 K HN 0.032 nan 8.250 nan 0.000 0.508 48 D N 1.193 121.517 120.400 -0.127 0.000 2.934 48 D HA -0.036 4.604 4.640 -0.000 0.000 0.237 48 D C 0.982 177.395 176.300 0.188 0.000 1.158 48 D CA 0.102 54.126 54.000 0.040 0.000 0.971 48 D CB -0.028 40.828 40.800 0.093 0.000 1.123 48 D HN 0.177 nan 8.370 nan 0.000 0.467 49 H N 0.707 119.886 119.070 0.182 0.000 2.252 49 H HA -0.179 4.377 4.556 -0.000 0.000 0.292 49 H C 1.447 176.947 175.328 0.288 0.000 1.082 49 H CA 1.609 57.776 56.048 0.200 0.000 1.229 49 H CB -0.456 29.415 29.762 0.182 0.000 1.353 49 H HN 0.479 nan 8.280 nan 0.000 0.488 50 H N 0.216 119.431 119.070 0.241 0.000 2.292 50 H HA -0.118 4.438 4.556 0.000 0.000 0.292 50 H C 2.619 178.055 175.328 0.179 0.000 1.100 50 H CA 1.688 57.834 56.048 0.163 0.000 1.238 50 H CB -0.615 29.220 29.762 0.121 0.000 1.355 50 H HN 0.168 nan 8.280 nan 0.000 0.484 51 S N -0.543 115.386 115.700 0.382 0.000 2.399 51 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 51 S C 2.215 177.133 174.600 0.530 0.000 1.022 51 S CA 1.141 59.583 58.200 0.404 0.000 0.983 51 S CB 0.000 63.433 63.200 0.387 0.000 0.803 51 S HN 0.297 nan 8.310 nan 0.000 0.480 52 R N 1.892 122.662 120.500 0.451 0.000 2.083 52 R HA 0.025 4.365 4.340 -0.000 0.000 0.237 52 R C 2.335 178.623 176.300 -0.021 0.000 1.137 52 R CA 1.417 57.472 56.100 -0.075 0.000 0.951 52 R CB -0.384 29.859 30.300 -0.094 0.000 0.851 52 R HN 0.198 nan 8.270 nan 0.000 0.434 53 R N -0.380 120.166 120.500 0.077 0.000 2.154 53 R HA -0.137 4.203 4.340 -0.000 0.000 0.248 53 R C 1.835 178.155 176.300 0.033 0.000 1.155 53 R CA 1.848 57.969 56.100 0.035 0.000 0.979 53 R CB -0.602 29.717 30.300 0.031 0.000 0.869 53 R HN 0.473 nan 8.270 nan 0.000 0.452 54 G N 0.992 109.843 108.800 0.086 0.000 2.395 54 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.214 54 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.214 54 G C 1.323 176.266 174.900 0.072 0.000 1.177 54 G CA 0.381 45.532 45.100 0.085 0.000 0.794 54 G HN 0.334 nan 8.290 nan 0.000 0.532 55 L N 0.195 121.473 121.223 0.092 0.000 2.129 55 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 55 L C 2.405 179.258 176.870 -0.027 0.000 1.087 55 L CA 1.416 56.281 54.840 0.042 0.000 0.757 55 L CB -0.457 41.526 42.059 -0.125 0.000 0.896 55 L HN 0.104 nan 8.230 nan 0.000 0.434 56 L N -0.264 120.927 121.223 -0.052 0.000 2.027 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 56 L C 2.783 179.641 176.870 -0.021 0.000 1.074 56 L CA 1.851 56.663 54.840 -0.047 0.000 0.745 56 L CB -1.062 40.967 42.059 -0.050 0.000 0.898 56 L HN 0.367 nan 8.230 nan 0.000 0.433 57 R N -1.093 119.402 120.500 -0.009 0.000 2.139 57 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 57 R C 2.201 178.499 176.300 -0.003 0.000 1.145 57 R CA 1.642 57.739 56.100 -0.005 0.000 0.976 57 R CB -0.128 30.173 30.300 0.002 0.000 0.866 57 R HN 0.306 nan 8.270 nan 0.000 0.449 58 M N -0.515 119.086 119.600 0.002 0.000 2.077 58 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 58 M C 2.168 178.465 176.300 -0.005 0.000 1.070 58 M CA 1.548 56.849 55.300 0.001 0.000 1.125 58 M CB 0.017 32.624 32.600 0.011 0.000 1.339 58 M HN 0.020 nan 8.290 nan 0.000 0.409 59 V N -1.075 118.834 119.914 -0.008 0.000 2.392 59 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 59 V C 2.257 178.348 176.094 -0.005 0.000 1.059 59 V CA 1.955 64.249 62.300 -0.009 0.000 1.051 59 V CB -1.273 30.540 31.823 -0.016 0.000 0.658 59 V HN 0.380 nan 8.190 nan 0.000 0.455 60 S N 0.805 116.500 115.700 -0.008 0.000 2.354 60 S HA -0.321 4.149 4.470 -0.000 0.000 0.219 60 S C 2.108 176.707 174.600 -0.003 0.000 1.035 60 S CA 2.235 60.431 58.200 -0.007 0.000 1.037 60 S CB -0.473 62.721 63.200 -0.010 0.000 0.956 60 S HN 0.901 nan 8.310 nan 0.000 0.428 61 Q N 1.475 121.272 119.800 -0.005 0.000 2.079 61 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 61 Q C 2.204 178.206 176.000 0.004 0.000 0.974 61 Q CA 1.442 57.242 55.803 -0.005 0.000 0.840 61 Q CB -0.463 28.269 28.738 -0.011 0.000 0.898 61 Q HN 0.457 nan 8.270 nan 0.000 0.430 62 R N 0.541 121.043 120.500 0.003 0.000 2.112 62 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 62 R C 2.583 178.902 176.300 0.031 0.000 1.137 62 R CA 1.684 57.789 56.100 0.008 0.000 0.944 62 R CB -0.223 30.075 30.300 -0.003 0.000 0.857 62 R HN 0.160 nan 8.270 nan 0.000 0.435 63 R N 1.074 121.591 120.500 0.028 0.000 2.081 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 63 R C 1.969 178.297 176.300 0.047 0.000 1.131 63 R CA 1.950 58.075 56.100 0.043 0.000 0.960 63 R CB -0.184 30.132 30.300 0.027 0.000 0.856 63 R HN 0.369 nan 8.270 nan 0.000 0.436 64 K N 0.107 120.527 120.400 0.033 0.000 2.097 64 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 64 K C 2.206 178.847 176.600 0.068 0.000 1.050 64 K CA 1.101 57.408 56.287 0.034 0.000 0.938 64 K CB -0.126 32.379 32.500 0.008 0.000 0.718 64 K HN 0.147 nan 8.250 nan 0.000 0.442 65 L N 0.708 121.973 121.223 0.069 0.000 2.005 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 65 L C 2.382 179.361 176.870 0.182 0.000 1.072 65 L CA 1.096 56.005 54.840 0.116 0.000 0.744 65 L CB -0.625 41.478 42.059 0.074 0.000 0.895 65 L HN 0.127 nan 8.230 nan 0.000 0.433 66 L N -0.064 121.252 121.223 0.155 0.000 2.012 66 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 66 L C 2.390 179.326 176.870 0.112 0.000 1.073 66 L CA 1.315 56.300 54.840 0.242 0.000 0.748 66 L CB -0.660 41.571 42.059 0.287 0.000 0.891 66 L HN 0.310 nan 8.230 nan 0.000 0.431 67 D N -1.136 119.286 120.400 0.036 0.000 2.149 67 D HA -0.254 4.386 4.640 -0.000 0.000 0.198 67 D C 1.845 178.112 176.300 -0.055 0.000 0.990 67 D CA 1.248 55.201 54.000 -0.079 0.000 0.839 67 D CB -0.305 40.483 40.800 -0.020 0.000 0.948 67 D HN 0.340 nan 8.370 nan 0.000 0.460 68 Y N 1.579 121.841 120.300 -0.063 0.000 2.097 68 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 68 Y C 2.133 178.006 175.900 -0.046 0.000 1.152 68 Y CA 1.112 59.186 58.100 -0.044 0.000 1.136 68 Y CB -0.589 37.863 38.460 -0.013 0.000 0.975 68 Y HN -0.094 nan 8.280 nan 0.000 0.498 69 L N 1.303 122.400 121.223 -0.210 0.000 1.989 69 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 69 L C 2.359 179.081 176.870 -0.248 0.000 1.071 69 L CA 2.592 57.285 54.840 -0.245 0.000 0.749 69 L CB -1.253 40.853 42.059 0.079 0.000 0.890 69 L HN 0.401 nan 8.230 nan 0.000 0.431 70 K N -0.539 119.648 120.400 -0.356 0.000 2.360 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.201 70 K C 2.071 178.498 176.600 -0.288 0.000 1.046 70 K CA 0.862 56.878 56.287 -0.451 0.000 0.945 70 K CB -0.036 31.839 32.500 -1.042 0.000 0.750 70 K HN 0.171 nan 8.250 nan 0.000 0.464 71 R N 0.231 120.571 120.500 -0.267 0.000 2.297 71 R HA 0.062 4.402 4.340 -0.000 0.000 0.197 71 R C 0.185 176.375 176.300 -0.184 0.000 0.943 71 R CA 0.672 56.663 56.100 -0.181 0.000 1.038 71 R CB 0.393 30.629 30.300 -0.107 0.000 0.957 71 R HN -0.027 nan 8.270 nan 0.000 0.484 72 K N 0.146 120.389 120.400 -0.261 0.000 3.199 72 K HA 0.050 4.370 4.320 -0.000 0.000 0.181 72 K C -1.263 175.226 176.600 -0.184 0.000 1.067 72 K CA 0.009 56.164 56.287 -0.220 0.000 1.021 72 K CB 0.847 33.177 32.500 -0.284 0.000 0.688 72 K HN -0.043 nan 8.250 nan 0.000 0.415 73 D N 0.829 121.149 120.400 -0.134 0.000 3.500 73 D HA -0.061 4.579 4.640 -0.000 0.000 0.135 73 D C 0.527 176.812 176.300 -0.025 0.000 0.971 73 D CA 0.074 54.031 54.000 -0.071 0.000 1.922 73 D CB -0.243 40.514 40.800 -0.072 0.000 0.640 73 D HN -0.081 nan 8.370 nan 0.000 0.883 74 V N 0.697 120.598 119.914 -0.022 0.000 2.982 74 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 74 V C 2.543 178.686 176.094 0.082 0.000 1.122 74 V CA 2.055 64.372 62.300 0.028 0.000 1.143 74 V CB -0.739 31.086 31.823 0.004 0.000 0.726 74 V HN 0.512 nan 8.190 nan 0.000 0.507 75 A N 0.548 123.397 122.820 0.049 0.000 1.843 75 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 75 A C 2.435 180.053 177.584 0.057 0.000 1.202 75 A CA 1.473 53.537 52.037 0.045 0.000 0.607 75 A CB -0.499 18.514 19.000 0.022 0.000 0.847 75 A HN 0.403 nan 8.150 nan 0.000 0.445 76 R N -1.908 118.626 120.500 0.056 0.000 2.081 76 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 76 R C 2.050 178.399 176.300 0.082 0.000 1.131 76 R CA 1.925 58.060 56.100 0.058 0.000 0.960 76 R CB -0.542 29.789 30.300 0.052 0.000 0.856 76 R HN 0.619 nan 8.270 nan 0.000 0.436 77 Y N 1.697 121.991 120.300 -0.011 0.000 2.030 77 Y HA -0.325 4.225 4.550 0.000 0.000 0.274 77 Y C 2.351 178.255 175.900 0.008 0.000 1.153 77 Y CA 2.732 60.828 58.100 -0.006 0.000 1.115 77 Y CB -0.915 37.531 38.460 -0.023 0.000 0.969 77 Y HN 0.180 nan 8.280 nan 0.000 0.488 78 T N 0.482 115.025 114.554 -0.018 0.000 2.714 78 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 78 T C 1.904 176.526 174.700 -0.130 0.000 1.036 78 T CA 1.692 63.728 62.100 -0.106 0.000 1.148 78 T CB -0.429 68.455 68.868 0.027 0.000 0.856 78 T HN 0.303 nan 8.240 nan 0.000 0.462 79 R N 0.811 121.273 120.500 -0.064 0.000 2.073 79 R HA 0.140 4.480 4.340 -0.000 0.000 0.234 79 R C 2.595 178.870 176.300 -0.041 0.000 1.134 79 R CA 0.864 56.943 56.100 -0.035 0.000 0.952 79 R CB -1.209 29.092 30.300 0.002 0.000 0.850 79 R HN 0.412 nan 8.270 nan 0.000 0.433 80 L N 0.881 122.064 121.223 -0.067 0.000 2.043 80 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 80 L C 2.268 179.075 176.870 -0.105 0.000 1.075 80 L CA 1.139 55.953 54.840 -0.044 0.000 0.752 80 L CB -0.252 41.759 42.059 -0.081 0.000 0.891 80 L HN 0.107 nan 8.230 nan 0.000 0.432 81 I N -0.139 120.283 120.570 -0.248 0.000 2.163 81 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 81 I C 2.430 178.492 176.117 -0.092 0.000 1.085 81 I CA 1.592 62.765 61.300 -0.212 0.000 1.347 81 I CB -1.322 36.504 38.000 -0.290 0.000 1.044 81 I HN 0.471 nan 8.210 nan 0.000 0.408 82 E N 1.074 121.233 120.200 -0.068 0.000 2.021 82 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 82 E C 2.266 178.872 176.600 0.008 0.000 1.015 82 E CA 1.270 57.655 56.400 -0.025 0.000 0.824 82 E CB -0.089 29.599 29.700 -0.019 0.000 0.762 82 E HN 0.137 nan 8.360 nan 0.000 0.454 83 R N -0.056 120.470 120.500 0.044 0.000 2.355 83 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 83 R C 1.267 177.638 176.300 0.118 0.000 1.107 83 R CA 0.687 56.849 56.100 0.103 0.000 1.021 83 R CB -0.149 30.267 30.300 0.194 0.000 0.852 83 R HN 0.241 nan 8.270 nan 0.000 0.475 84 L N -1.936 119.317 121.223 0.050 0.000 2.966 84 L HA 0.288 4.628 4.340 -0.000 0.000 0.262 84 L C 1.109 177.975 176.870 -0.007 0.000 1.165 84 L CA 0.563 55.410 54.840 0.011 0.000 0.978 84 L CB 0.311 42.346 42.059 -0.041 0.000 1.337 84 L HN 0.165 nan 8.230 nan 0.000 0.563 85 G N 0.695 109.491 108.800 -0.008 0.000 2.361 85 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.294 85 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.294 85 G C 0.434 175.323 174.900 -0.017 0.000 1.004 85 G CA 0.848 45.941 45.100 -0.010 0.000 0.870 85 G HN 0.220 nan 8.290 nan 0.000 0.510 86 L N -1.992 119.211 121.223 -0.034 0.000 2.859 86 L HA 0.728 5.068 4.340 -0.000 0.000 0.181 86 L C 1.834 178.692 176.870 -0.021 0.000 1.196 86 L CA 0.247 55.071 54.840 -0.028 0.000 1.062 86 L CB 0.115 42.151 42.059 -0.039 0.000 1.961 86 L HN 0.329 nan 8.230 nan 0.000 0.507 87 R N 0.292 120.792 120.500 -0.001 0.000 3.758 87 R HA -0.207 4.133 4.340 -0.000 0.000 0.299 87 R C -0.427 175.885 176.300 0.021 0.000 1.182 87 R CA 0.850 56.965 56.100 0.026 0.000 0.809 87 R CB -1.338 28.980 30.300 0.030 0.000 1.249 87 R HN 0.578 nan 8.270 nan 0.000 0.497 88 R N 0.000 120.507 120.500 0.012 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.107 56.100 0.011 0.000 0.921 88 R CB 0.000 30.309 30.300 0.015 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535