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 3ofa_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL 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 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 L N 1.961 123.175 121.223 -0.016 0.000 3.111 2 L HA 0.404 4.744 4.340 0.001 0.000 0.259 2 L C -0.350 176.496 176.870 -0.039 0.000 0.946 2 L CA 0.062 54.879 54.840 -0.039 0.000 1.119 2 L CB 1.137 43.184 42.059 -0.021 0.000 1.698 2 L HN 0.137 nan 8.230 nan 0.000 0.540 3 S N 1.613 117.279 115.700 -0.055 0.000 3.116 3 S HA -0.072 4.398 4.470 0.001 0.000 0.367 3 S C 1.755 176.341 174.600 -0.024 0.000 1.202 3 S CA 0.845 59.021 58.200 -0.039 0.000 1.018 3 S CB 0.260 63.434 63.200 -0.044 0.000 0.726 3 S HN 1.008 nan 8.310 nan 0.000 0.506 4 T N 2.519 117.063 114.554 -0.016 0.000 2.685 4 T HA -0.292 4.058 4.350 0.001 0.000 0.268 4 T C 1.495 176.191 174.700 -0.006 0.000 1.034 4 T CA 1.780 63.875 62.100 -0.009 0.000 1.149 4 T CB -0.699 68.165 68.868 -0.007 0.000 0.860 4 T HN 0.940 nan 8.240 nan 0.000 0.449 5 E N 1.848 122.043 120.200 -0.008 0.000 2.204 5 E HA 0.071 4.421 4.350 0.001 0.000 0.194 5 E C 2.325 178.923 176.600 -0.003 0.000 0.989 5 E CA 0.826 57.223 56.400 -0.005 0.000 0.824 5 E CB -0.503 29.192 29.700 -0.007 0.000 0.756 5 E HN 0.664 nan 8.360 nan 0.000 0.477 6 A N 1.466 124.280 122.820 -0.010 0.000 1.930 6 A HA -0.103 4.217 4.320 0.001 0.000 0.215 6 A C 2.508 180.095 177.584 0.005 0.000 1.176 6 A CA 1.697 53.729 52.037 -0.008 0.000 0.632 6 A CB -0.984 17.998 19.000 -0.030 0.000 0.819 6 A HN 0.485 nan 8.150 nan 0.000 0.445 7 T N -2.003 112.552 114.554 0.001 0.000 2.812 7 T HA 0.071 4.422 4.350 0.001 0.000 0.264 7 T C 2.009 176.723 174.700 0.024 0.000 1.042 7 T CA 1.599 63.704 62.100 0.008 0.000 1.140 7 T CB -0.695 68.173 68.868 -0.001 0.000 0.870 7 T HN 0.539 nan 8.240 nan 0.000 0.445 8 A N 2.451 125.282 122.820 0.019 0.000 1.884 8 A HA -0.184 4.136 4.320 0.001 0.000 0.219 8 A C 2.438 180.046 177.584 0.039 0.000 1.197 8 A CA 2.137 54.189 52.037 0.025 0.000 0.637 8 A CB -0.898 18.112 19.000 0.016 0.000 0.827 8 A HN 0.590 nan 8.150 nan 0.000 0.450 9 K N -0.841 119.581 120.400 0.036 0.000 2.173 9 K HA -0.178 4.142 4.320 0.001 0.000 0.207 9 K C 1.742 178.393 176.600 0.084 0.000 1.046 9 K CA 1.785 58.099 56.287 0.045 0.000 0.929 9 K CB -0.410 32.111 32.500 0.035 0.000 0.720 9 K HN 0.659 nan 8.250 nan 0.000 0.453 10 I N -0.122 120.516 120.570 0.113 0.000 2.400 10 I HA -0.188 3.983 4.170 0.001 0.000 0.248 10 I C 2.089 178.369 176.117 0.271 0.000 1.109 10 I CA 0.455 61.889 61.300 0.224 0.000 1.425 10 I CB -0.173 37.915 38.000 0.146 0.000 1.094 10 I HN -0.138 nan 8.210 nan 0.000 0.425 11 V N 0.371 120.372 119.914 0.146 0.000 2.324 11 V HA -0.270 3.851 4.120 0.001 0.000 0.250 11 V C 1.729 177.898 176.094 0.124 0.000 1.060 11 V CA 1.964 64.340 62.300 0.127 0.000 1.042 11 V CB -0.839 31.025 31.823 0.068 0.000 0.650 11 V HN 0.386 nan 8.190 nan 0.000 0.450 12 S N -0.491 115.262 115.700 0.089 0.000 2.871 12 S HA 0.156 4.627 4.470 0.001 0.000 0.254 12 S C 0.974 175.588 174.600 0.025 0.000 1.088 12 S CA 0.141 58.370 58.200 0.049 0.000 1.166 12 S CB -0.305 62.913 63.200 0.029 0.000 0.826 12 S HN 0.727 nan 8.310 nan 0.000 0.471 13 E N -0.886 119.341 120.200 0.045 0.000 2.614 13 E HA 0.171 4.521 4.350 0.001 0.000 0.201 13 E C 0.030 176.419 176.600 -0.352 0.000 0.889 13 E CA 0.258 56.566 56.400 -0.152 0.000 1.564 13 E CB 0.304 29.900 29.700 -0.174 0.000 1.623 13 E HN 0.482 nan 8.360 nan 0.000 0.898 14 F N 0.704 120.658 119.950 0.007 0.000 2.746 14 F HA 0.319 4.846 4.527 0.000 0.000 0.313 14 F C 1.211 177.020 175.800 0.014 0.000 1.095 14 F CA -0.183 57.823 58.000 0.010 0.000 1.224 14 F CB 1.002 40.010 39.000 0.013 0.000 1.060 14 F HN -0.114 nan 8.300 nan 0.000 0.584 15 G N 0.136 109.041 108.800 0.175 0.000 2.395 15 G HA2 0.375 4.335 3.960 0.001 0.000 0.283 15 G HA3 0.375 4.335 3.960 0.001 0.000 0.283 15 G C 0.287 175.224 174.900 0.062 0.000 1.178 15 G CA -0.586 44.579 45.100 0.109 0.000 0.837 15 G HN 0.102 nan 8.290 nan 0.000 0.518 16 R N 1.311 121.843 120.500 0.054 0.000 2.389 16 R HA 0.164 4.505 4.340 0.001 0.000 0.210 16 R C 0.052 176.368 176.300 0.027 0.000 1.157 16 R CA 0.726 56.847 56.100 0.035 0.000 1.169 16 R CB -0.553 29.768 30.300 0.035 0.000 1.004 16 R HN 0.808 nan 8.270 nan 0.000 0.482 17 D N -3.497 116.920 120.400 0.029 0.000 3.209 17 D HA -0.062 4.579 4.640 0.001 0.000 0.261 17 D C -1.014 175.304 176.300 0.029 0.000 0.914 17 D CA -0.291 53.723 54.000 0.023 0.000 0.908 17 D CB -0.342 40.469 40.800 0.018 0.000 3.609 17 D HN -0.007 nan 8.370 nan 0.000 0.527 18 A N 1.239 124.074 122.820 0.024 0.000 2.492 18 A HA 0.367 4.688 4.320 0.001 0.000 0.236 18 A C 1.281 178.879 177.584 0.023 0.000 1.078 18 A CA 1.344 53.397 52.037 0.026 0.000 0.773 18 A CB -0.544 18.468 19.000 0.020 0.000 1.023 18 A HN 0.938 nan 8.150 nan 0.000 0.504 19 N N -1.445 117.268 118.700 0.023 0.000 2.884 19 N HA -0.220 4.521 4.740 0.001 0.000 0.210 19 N C -0.059 175.464 175.510 0.022 0.000 0.941 19 N CA 1.395 54.457 53.050 0.019 0.000 1.131 19 N CB -0.956 37.540 38.487 0.015 0.000 0.965 19 N HN 0.860 nan 8.380 nan 0.000 0.591 20 D N 1.069 121.486 120.400 0.028 0.000 2.671 20 D HA 0.108 4.748 4.640 0.001 0.000 0.228 20 D C 0.839 177.162 176.300 0.038 0.000 1.102 20 D CA 0.615 54.635 54.000 0.033 0.000 1.044 20 D CB 0.213 41.036 40.800 0.039 0.000 1.113 20 D HN 0.247 nan 8.370 nan 0.000 0.480 21 T N 0.136 114.707 114.554 0.029 0.000 3.067 21 T HA 0.133 4.483 4.350 0.001 0.000 0.257 21 T C 1.465 176.178 174.700 0.020 0.000 1.105 21 T CA 0.730 62.845 62.100 0.026 0.000 1.104 21 T CB 0.043 68.922 68.868 0.018 0.000 0.925 21 T HN 0.326 nan 8.240 nan 0.000 0.498 22 G N 0.623 109.435 108.800 0.020 0.000 3.605 22 G HA2 0.277 4.237 3.960 0.001 0.000 0.277 22 G HA3 0.277 4.237 3.960 0.001 0.000 0.277 22 G C 0.211 175.127 174.900 0.026 0.000 1.093 22 G CA -0.199 44.909 45.100 0.014 0.000 0.821 22 G HN 0.443 nan 8.290 nan 0.000 0.532 23 S N 0.576 116.301 115.700 0.041 0.000 2.465 23 S HA 0.220 4.690 4.470 0.001 0.000 0.280 23 S C 2.015 176.655 174.600 0.067 0.000 1.232 23 S CA 0.293 58.530 58.200 0.062 0.000 1.066 23 S CB 0.249 63.493 63.200 0.074 0.000 0.929 23 S HN 0.334 nan 8.310 nan 0.000 0.494 24 T N 5.493 120.099 114.554 0.087 0.000 2.515 24 T HA -0.303 4.048 4.350 0.001 0.000 0.246 24 T C 1.409 176.155 174.700 0.078 0.000 1.268 24 T CA 2.566 64.728 62.100 0.104 0.000 1.136 24 T CB -1.016 67.970 68.868 0.195 0.000 0.847 24 T HN 0.820 nan 8.240 nan 0.000 0.442 25 E N 0.388 120.647 120.200 0.099 0.000 2.136 25 E HA -0.150 4.200 4.350 0.001 0.000 0.202 25 E C 2.305 178.905 176.600 -0.000 0.000 1.019 25 E CA 1.449 57.905 56.400 0.093 0.000 0.819 25 E CB -0.677 29.124 29.700 0.169 0.000 0.739 25 E HN 0.430 nan 8.360 nan 0.000 0.458 26 V N 0.704 120.633 119.914 0.026 0.000 2.270 26 V HA -0.309 3.811 4.120 0.001 0.000 0.245 26 V C 2.253 178.269 176.094 -0.130 0.000 1.043 26 V CA 2.055 64.325 62.300 -0.050 0.000 1.014 26 V CB -0.754 31.094 31.823 0.041 0.000 0.645 26 V HN 0.264 nan 8.190 nan 0.000 0.447 27 Q N -0.102 119.664 119.800 -0.057 0.000 2.029 27 Q HA -0.226 4.114 4.340 0.001 0.000 0.209 27 Q C 2.398 178.345 176.000 -0.089 0.000 0.999 27 Q CA 2.439 58.209 55.803 -0.055 0.000 0.857 27 Q CB -0.650 28.076 28.738 -0.021 0.000 0.926 27 Q HN 0.527 nan 8.270 nan 0.000 0.415 28 V N 1.208 121.075 119.914 -0.077 0.000 2.218 28 V HA -0.387 3.733 4.120 0.001 0.000 0.251 28 V C 2.338 178.334 176.094 -0.165 0.000 1.057 28 V CA 2.240 64.491 62.300 -0.081 0.000 1.022 28 V CB -1.238 30.559 31.823 -0.044 0.000 0.645 28 V HN 0.547 nan 8.190 nan 0.000 0.451 29 A N -0.860 121.757 122.820 -0.338 0.000 1.948 29 A HA -0.227 4.093 4.320 0.001 0.000 0.220 29 A C 2.215 179.595 177.584 -0.339 0.000 1.177 29 A CA 2.235 53.954 52.037 -0.530 0.000 0.636 29 A CB -0.629 17.483 19.000 -1.480 0.000 0.815 29 A HN 0.534 nan 8.150 nan 0.000 0.449 30 L N -0.903 120.163 121.223 -0.261 0.000 2.017 30 L HA -0.202 4.138 4.340 0.001 0.000 0.208 30 L C 2.628 179.452 176.870 -0.077 0.000 1.073 30 L CA 1.309 56.069 54.840 -0.134 0.000 0.745 30 L CB -0.411 41.593 42.059 -0.091 0.000 0.894 30 L HN 0.411 nan 8.230 nan 0.000 0.432 31 L N -1.382 119.800 121.223 -0.069 0.000 2.005 31 L HA -0.197 4.143 4.340 0.001 0.000 0.207 31 L C 2.593 179.452 176.870 -0.018 0.000 1.072 31 L CA 1.528 56.351 54.840 -0.028 0.000 0.744 31 L CB -0.990 41.057 42.059 -0.020 0.000 0.895 31 L HN 0.233 nan 8.230 nan 0.000 0.433 32 T N 0.312 114.841 114.554 -0.041 0.000 2.624 32 T HA -0.373 3.978 4.350 0.001 0.000 0.266 32 T C 1.934 176.634 174.700 0.001 0.000 1.050 32 T CA 1.956 64.041 62.100 -0.025 0.000 1.163 32 T CB -0.485 68.348 68.868 -0.059 0.000 0.861 32 T HN 0.511 nan 8.240 nan 0.000 0.443 33 A N 1.290 124.099 122.820 -0.019 0.000 1.859 33 A HA -0.233 4.087 4.320 0.001 0.000 0.217 33 A C 2.366 179.986 177.584 0.060 0.000 1.198 33 A CA 1.862 53.907 52.037 0.013 0.000 0.629 33 A CB -0.788 18.206 19.000 -0.010 0.000 0.830 33 A HN 0.388 nan 8.150 nan 0.000 0.446 34 Q N -0.416 119.418 119.800 0.056 0.000 1.948 34 Q HA -0.155 4.185 4.340 0.001 0.000 0.205 34 Q C 2.195 178.264 176.000 0.116 0.000 0.992 34 Q CA 1.721 57.586 55.803 0.103 0.000 0.849 34 Q CB -0.639 28.141 28.738 0.070 0.000 0.918 34 Q HN 0.717 nan 8.270 nan 0.000 0.421 35 I N 1.244 121.865 120.570 0.084 0.000 2.130 35 I HA -0.453 3.717 4.170 0.001 0.000 0.241 35 I C 2.004 178.182 176.117 0.102 0.000 1.023 35 I CA 1.936 63.291 61.300 0.091 0.000 1.293 35 I CB -0.489 37.548 38.000 0.062 0.000 1.001 35 I HN 0.389 nan 8.210 nan 0.000 0.407 36 N N -1.212 117.543 118.700 0.092 0.000 2.223 36 N HA -0.252 4.488 4.740 0.001 0.000 0.185 36 N C 1.930 177.517 175.510 0.128 0.000 1.016 36 N CA 0.980 54.087 53.050 0.095 0.000 0.863 36 N CB -0.283 38.251 38.487 0.077 0.000 0.983 36 N HN 0.552 nan 8.380 nan 0.000 0.429 37 H N 1.199 120.294 119.070 0.042 0.000 2.326 37 H HA -0.038 4.518 4.556 0.000 0.000 0.301 37 H C 1.986 177.339 175.328 0.042 0.000 1.081 37 H CA 0.751 56.818 56.048 0.031 0.000 1.334 37 H CB 0.142 29.911 29.762 0.011 0.000 1.385 37 H HN 0.074 nan 8.280 nan 0.000 0.504 38 L N 1.411 122.547 121.223 -0.146 0.000 2.129 38 L HA -0.210 4.130 4.340 0.001 0.000 0.212 38 L C 2.681 179.542 176.870 -0.016 0.000 1.087 38 L CA 1.387 56.122 54.840 -0.175 0.000 0.757 38 L CB -1.491 40.639 42.059 0.119 0.000 0.896 38 L HN 0.388 nan 8.230 nan 0.000 0.434 39 Q N 0.060 119.914 119.800 0.090 0.000 2.118 39 Q HA -0.203 4.138 4.340 0.001 0.000 0.211 39 Q C 2.149 178.195 176.000 0.076 0.000 0.998 39 Q CA 2.242 58.126 55.803 0.135 0.000 0.872 39 Q CB -0.812 27.983 28.738 0.095 0.000 0.925 39 Q HN 0.489 nan 8.270 nan 0.000 0.414 40 G N -1.718 107.087 108.800 0.007 0.000 2.471 40 G HA2 -0.287 3.673 3.960 0.001 0.000 0.219 40 G HA3 -0.287 3.673 3.960 0.001 0.000 0.219 40 G C 1.246 176.124 174.900 -0.036 0.000 1.125 40 G CA 1.026 46.123 45.100 -0.006 0.000 0.775 40 G HN 0.606 nan 8.290 nan 0.000 0.548 41 H N -0.030 118.901 119.070 -0.231 0.000 2.343 41 H HA 0.105 4.661 4.556 0.000 0.000 0.303 41 H C 1.698 176.887 175.328 -0.232 0.000 1.068 41 H CA 1.012 56.871 56.048 -0.316 0.000 1.359 41 H CB -0.311 29.047 29.762 -0.673 0.000 1.402 41 H HN 0.326 nan 8.280 nan 0.000 0.515 42 F N 0.315 120.215 119.950 -0.083 0.000 2.802 42 F HA 0.206 4.734 4.527 0.000 0.000 0.300 42 F C 2.384 178.136 175.800 -0.080 0.000 1.168 42 F CA 0.112 58.040 58.000 -0.120 0.000 1.433 42 F CB -0.180 38.819 39.000 -0.003 0.000 1.115 42 F HN 0.346 nan 8.300 nan 0.000 0.582 43 A N 0.883 123.730 122.820 0.045 0.000 1.827 43 A HA -0.177 4.144 4.320 0.001 0.000 0.215 43 A C 1.491 179.051 177.584 -0.041 0.000 1.212 43 A CA 1.368 53.411 52.037 0.010 0.000 0.624 43 A CB -0.897 18.099 19.000 -0.007 0.000 0.853 43 A HN 0.471 nan 8.150 nan 0.000 0.450 44 E N -2.090 118.041 120.200 -0.115 0.000 2.855 44 E HA 0.339 4.690 4.350 0.001 0.000 0.259 44 E C 0.593 177.056 176.600 -0.227 0.000 1.390 44 E CA 0.161 56.427 56.400 -0.224 0.000 1.069 44 E CB 0.088 29.567 29.700 -0.368 0.000 1.172 44 E HN 0.653 nan 8.360 nan 0.000 0.668 45 H N 0.082 119.067 119.070 -0.143 0.000 1.551 45 H HA -0.346 4.210 4.556 0.001 0.000 0.090 45 H C 0.734 175.995 175.328 -0.112 0.000 0.602 45 H CA 2.265 58.218 56.048 -0.157 0.000 1.891 45 H CB -1.296 28.282 29.762 -0.306 0.000 2.242 45 H HN 0.800 nan 8.280 nan 0.000 0.959 46 K N -2.348 118.087 120.400 0.058 0.000 3.658 46 K HA -0.323 3.998 4.320 0.001 0.000 0.372 46 K C 0.986 177.529 176.600 -0.095 0.000 0.598 46 K CA 2.016 58.321 56.287 0.030 0.000 1.635 46 K CB -1.084 31.417 32.500 0.001 0.000 1.178 46 K HN 0.251 nan 8.250 nan 0.000 0.470 47 K N 1.726 122.054 120.400 -0.120 0.000 2.505 47 K HA 0.034 4.354 4.320 0.001 0.000 0.192 47 K C -0.056 176.356 176.600 -0.313 0.000 1.025 47 K CA 0.389 56.495 56.287 -0.302 0.000 1.086 47 K CB 0.138 32.582 32.500 -0.093 0.000 0.840 47 K HN 0.197 nan 8.250 nan 0.000 0.514 48 D N 0.384 120.723 120.400 -0.102 0.000 2.551 48 D HA -0.027 4.614 4.640 0.001 0.000 0.223 48 D C 0.585 176.966 176.300 0.135 0.000 1.144 48 D CA 0.175 54.224 54.000 0.082 0.000 1.025 48 D CB 0.015 40.929 40.800 0.190 0.000 1.085 48 D HN 0.209 nan 8.370 nan 0.000 0.506 49 H N 1.781 120.974 119.070 0.206 0.000 2.270 49 H HA -0.124 4.433 4.556 0.000 0.000 0.299 49 H C 1.279 176.648 175.328 0.068 0.000 1.077 49 H CA 1.442 57.531 56.048 0.069 0.000 1.294 49 H CB -0.242 29.502 29.762 -0.029 0.000 1.371 49 H HN 0.556 nan 8.280 nan 0.000 0.491 50 H N 0.621 119.803 119.070 0.187 0.000 2.278 50 H HA -0.169 4.388 4.556 0.000 0.000 0.287 50 H C 2.577 177.981 175.328 0.126 0.000 1.107 50 H CA 2.059 58.179 56.048 0.120 0.000 1.192 50 H CB -0.567 29.253 29.762 0.096 0.000 1.346 50 H HN 0.161 nan 8.280 nan 0.000 0.478 51 S N -0.310 115.600 115.700 0.350 0.000 2.387 51 S HA -0.219 4.251 4.470 0.001 0.000 0.230 51 S C 2.103 176.913 174.600 0.349 0.000 1.035 51 S CA 1.487 59.922 58.200 0.391 0.000 1.014 51 S CB -0.229 63.295 63.200 0.540 0.000 0.836 51 S HN 0.342 nan 8.310 nan 0.000 0.466 52 R N 1.111 121.639 120.500 0.046 0.000 2.115 52 R HA -0.006 4.335 4.340 0.001 0.000 0.230 52 R C 2.433 178.641 176.300 -0.153 0.000 1.111 52 R CA 1.126 56.959 56.100 -0.446 0.000 0.976 52 R CB -0.128 29.844 30.300 -0.547 0.000 0.870 52 R HN 0.327 nan 8.270 nan 0.000 0.445 53 R N -0.407 120.074 120.500 -0.033 0.000 2.103 53 R HA -0.138 4.202 4.340 0.001 0.000 0.234 53 R C 2.136 178.440 176.300 0.006 0.000 1.132 53 R CA 2.126 58.216 56.100 -0.017 0.000 0.925 53 R CB -0.945 29.353 30.300 -0.003 0.000 0.842 53 R HN 0.366 nan 8.270 nan 0.000 0.430 54 G N 1.269 110.100 108.800 0.051 0.000 2.475 54 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 54 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 54 G C 1.349 176.284 174.900 0.058 0.000 1.125 54 G CA 0.967 46.102 45.100 0.059 0.000 0.755 54 G HN 0.371 nan 8.290 nan 0.000 0.565 55 L N 0.315 121.579 121.223 0.069 0.000 2.017 55 L HA 0.087 4.428 4.340 0.001 0.000 0.208 55 L C 2.676 179.550 176.870 0.007 0.000 1.073 55 L CA 1.440 56.319 54.840 0.065 0.000 0.745 55 L CB -0.417 41.657 42.059 0.025 0.000 0.894 55 L HN 0.224 nan 8.230 nan 0.000 0.432 56 L N -0.812 120.390 121.223 -0.034 0.000 2.083 56 L HA -0.182 4.159 4.340 0.001 0.000 0.209 56 L C 2.789 179.654 176.870 -0.009 0.000 1.083 56 L CA 1.264 56.086 54.840 -0.031 0.000 0.752 56 L CB -0.599 41.432 42.059 -0.046 0.000 0.899 56 L HN 0.264 nan 8.230 nan 0.000 0.433 57 R N 0.160 120.659 120.500 -0.001 0.000 2.081 57 R HA -0.158 4.182 4.340 0.001 0.000 0.235 57 R C 2.397 178.702 176.300 0.009 0.000 1.131 57 R CA 1.538 57.640 56.100 0.004 0.000 0.960 57 R CB -0.168 30.137 30.300 0.008 0.000 0.856 57 R HN 0.322 nan 8.270 nan 0.000 0.436 58 M N -0.223 119.388 119.600 0.017 0.000 2.144 58 M HA -0.191 4.289 4.480 0.001 0.000 0.260 58 M C 2.175 178.485 176.300 0.016 0.000 1.067 58 M CA 1.505 56.817 55.300 0.020 0.000 1.095 58 M CB -0.263 32.358 32.600 0.035 0.000 1.365 58 M HN 0.036 nan 8.290 nan 0.000 0.406 59 V N -0.215 119.708 119.914 0.014 0.000 2.255 59 V HA -0.183 3.937 4.120 0.001 0.000 0.243 59 V C 2.367 178.468 176.094 0.012 0.000 1.038 59 V CA 2.075 64.383 62.300 0.013 0.000 1.008 59 V CB -0.951 30.876 31.823 0.008 0.000 0.645 59 V HN 0.420 nan 8.190 nan 0.000 0.449 60 S N -0.397 115.306 115.700 0.006 0.000 2.392 60 S HA -0.366 4.104 4.470 0.001 0.000 0.232 60 S C 1.932 176.537 174.600 0.008 0.000 1.041 60 S CA 2.139 60.342 58.200 0.005 0.000 1.026 60 S CB -0.403 62.796 63.200 -0.000 0.000 0.845 60 S HN 0.665 nan 8.310 nan 0.000 0.465 61 Q N 1.153 120.957 119.800 0.007 0.000 1.994 61 Q HA -0.115 4.225 4.340 0.001 0.000 0.198 61 Q C 2.441 178.449 176.000 0.014 0.000 0.976 61 Q CA 1.179 56.985 55.803 0.006 0.000 0.828 61 Q CB -0.145 28.594 28.738 0.002 0.000 0.894 61 Q HN 0.505 nan 8.270 nan 0.000 0.432 62 R N 0.156 120.665 120.500 0.016 0.000 2.136 62 R HA -0.228 4.112 4.340 0.001 0.000 0.242 62 R C 2.414 178.740 176.300 0.043 0.000 1.131 62 R CA 1.871 57.985 56.100 0.023 0.000 0.937 62 R CB -0.322 29.989 30.300 0.019 0.000 0.863 62 R HN 0.103 nan 8.270 nan 0.000 0.435 63 R N 0.958 121.483 120.500 0.041 0.000 2.139 63 R HA -0.136 4.204 4.340 0.001 0.000 0.243 63 R C 1.975 178.307 176.300 0.053 0.000 1.145 63 R CA 1.845 57.975 56.100 0.051 0.000 0.976 63 R CB -0.197 30.125 30.300 0.037 0.000 0.866 63 R HN 0.403 nan 8.270 nan 0.000 0.449 64 K N -0.049 120.376 120.400 0.041 0.000 2.031 64 K HA -0.038 4.282 4.320 0.001 0.000 0.205 64 K C 2.178 178.821 176.600 0.070 0.000 1.049 64 K CA 0.870 57.182 56.287 0.041 0.000 0.939 64 K CB -0.124 32.388 32.500 0.019 0.000 0.717 64 K HN 0.118 nan 8.250 nan 0.000 0.438 65 L N 1.127 122.390 121.223 0.066 0.000 1.989 65 L HA -0.200 4.141 4.340 0.001 0.000 0.211 65 L C 2.516 179.485 176.870 0.165 0.000 1.071 65 L CA 1.531 56.433 54.840 0.103 0.000 0.749 65 L CB -0.973 41.123 42.059 0.062 0.000 0.890 65 L HN 0.254 nan 8.230 nan 0.000 0.431 66 L N -0.188 121.119 121.223 0.141 0.000 2.137 66 L HA -0.290 4.051 4.340 0.001 0.000 0.213 66 L C 2.000 178.952 176.870 0.137 0.000 1.085 66 L CA 1.459 56.420 54.840 0.202 0.000 0.760 66 L CB -0.453 41.739 42.059 0.221 0.000 0.893 66 L HN 0.316 nan 8.230 nan 0.000 0.434 67 D N -2.200 118.247 120.400 0.077 0.000 2.213 67 D HA -0.158 4.483 4.640 0.001 0.000 0.205 67 D C 1.680 177.987 176.300 0.013 0.000 0.961 67 D CA 0.449 54.443 54.000 -0.011 0.000 0.853 67 D CB 0.024 40.828 40.800 0.006 0.000 0.967 67 D HN 0.233 nan 8.370 nan 0.000 0.496 68 Y N 1.527 121.809 120.300 -0.031 0.000 2.034 68 Y HA -0.249 4.301 4.550 0.001 0.000 0.269 68 Y C 2.069 177.953 175.900 -0.027 0.000 1.125 68 Y CA 1.471 59.557 58.100 -0.023 0.000 1.097 68 Y CB -0.927 37.531 38.460 -0.003 0.000 0.978 68 Y HN -0.033 nan 8.280 nan 0.000 0.480 69 L N 0.787 121.960 121.223 -0.083 0.000 2.082 69 L HA -0.420 3.920 4.340 0.001 0.000 0.223 69 L C 2.737 179.505 176.870 -0.172 0.000 1.086 69 L CA 2.593 57.348 54.840 -0.142 0.000 0.793 69 L CB -0.628 41.503 42.059 0.120 0.000 0.896 69 L HN 0.477 nan 8.230 nan 0.000 0.441 70 K N 0.024 120.289 120.400 -0.224 0.000 2.044 70 K HA -0.282 4.038 4.320 0.001 0.000 0.210 70 K C 2.255 178.690 176.600 -0.274 0.000 1.049 70 K CA 2.246 58.270 56.287 -0.437 0.000 0.927 70 K CB -0.257 31.786 32.500 -0.763 0.000 0.713 70 K HN 0.509 nan 8.250 nan 0.000 0.443 71 R N 0.137 120.489 120.500 -0.246 0.000 2.115 71 R HA -0.067 4.273 4.340 0.001 0.000 0.226 71 R C 1.709 177.885 176.300 -0.208 0.000 1.100 71 R CA 0.820 56.804 56.100 -0.193 0.000 0.980 71 R CB -0.126 30.086 30.300 -0.146 0.000 0.875 71 R HN 0.031 nan 8.270 nan 0.000 0.445 72 K N 0.843 121.050 120.400 -0.321 0.000 1.975 72 K HA -0.063 4.258 4.320 0.001 0.000 0.217 72 K C 0.295 176.801 176.600 -0.157 0.000 1.037 72 K CA 1.074 57.184 56.287 -0.295 0.000 0.971 72 K CB -0.429 31.777 32.500 -0.488 0.000 0.749 72 K HN 0.159 nan 8.250 nan 0.000 0.444 73 D N 1.134 121.460 120.400 -0.122 0.000 2.462 73 D HA 0.120 4.761 4.640 0.001 0.000 0.249 73 D C 1.022 177.326 176.300 0.006 0.000 1.117 73 D CA -0.226 53.748 54.000 -0.043 0.000 0.900 73 D CB 1.036 41.825 40.800 -0.018 0.000 1.039 73 D HN -0.217 nan 8.370 nan 0.000 0.516 74 V N 3.751 123.666 119.914 0.003 0.000 2.231 74 V HA -0.361 3.759 4.120 0.001 0.000 0.250 74 V C 2.600 178.772 176.094 0.130 0.000 1.058 74 V CA 2.551 64.889 62.300 0.063 0.000 1.022 74 V CB -0.881 30.963 31.823 0.036 0.000 0.640 74 V HN 0.692 nan 8.190 nan 0.000 0.445 75 A N 0.119 122.982 122.820 0.072 0.000 1.894 75 A HA -0.362 3.959 4.320 0.001 0.000 0.220 75 A C 2.290 179.916 177.584 0.070 0.000 1.237 75 A CA 2.798 54.871 52.037 0.060 0.000 0.660 75 A CB -0.753 18.267 19.000 0.034 0.000 0.835 75 A HN 0.589 nan 8.150 nan 0.000 0.461 76 R N -2.343 118.200 120.500 0.072 0.000 2.105 76 R HA -0.195 4.145 4.340 0.001 0.000 0.239 76 R C 2.211 178.574 176.300 0.104 0.000 1.135 76 R CA 1.785 57.931 56.100 0.076 0.000 0.967 76 R CB -0.640 29.703 30.300 0.072 0.000 0.861 76 R HN 0.790 nan 8.270 nan 0.000 0.442 77 Y N 2.258 122.565 120.300 0.011 0.000 2.133 77 Y HA -0.229 4.321 4.550 0.001 0.000 0.287 77 Y C 2.597 178.511 175.900 0.024 0.000 1.134 77 Y CA 2.061 60.171 58.100 0.016 0.000 1.133 77 Y CB -0.566 37.894 38.460 -0.000 0.000 0.987 77 Y HN 0.083 nan 8.280 nan 0.000 0.502 78 T N -1.244 113.289 114.554 -0.035 0.000 2.746 78 T HA -0.282 4.068 4.350 0.001 0.000 0.267 78 T C 1.810 176.437 174.700 -0.121 0.000 1.039 78 T CA 1.686 63.707 62.100 -0.130 0.000 1.142 78 T CB -0.701 68.188 68.868 0.034 0.000 0.866 78 T HN 0.526 nan 8.240 nan 0.000 0.444 79 Q N 0.014 119.787 119.800 -0.046 0.000 2.488 79 Q HA 0.058 4.398 4.340 0.001 0.000 0.211 79 Q C 1.855 177.839 176.000 -0.026 0.000 0.967 79 Q CA 0.318 56.104 55.803 -0.027 0.000 0.926 79 Q CB -0.091 28.646 28.738 -0.001 0.000 0.992 79 Q HN 0.485 nan 8.270 nan 0.000 0.506 80 L N 0.060 121.247 121.223 -0.060 0.000 2.189 80 L HA 0.006 4.346 4.340 0.001 0.000 0.199 80 L C 1.925 178.764 176.870 -0.053 0.000 1.074 80 L CA 1.342 56.173 54.840 -0.014 0.000 0.783 80 L CB -0.626 41.426 42.059 -0.011 0.000 0.955 80 L HN 0.330 nan 8.230 nan 0.000 0.460 81 I N -2.552 117.899 120.570 -0.198 0.000 2.353 81 I HA -0.123 4.047 4.170 0.001 0.000 0.248 81 I C 1.982 178.045 176.117 -0.091 0.000 1.119 81 I CA 1.232 62.430 61.300 -0.169 0.000 1.417 81 I CB -0.767 37.054 38.000 -0.297 0.000 1.078 81 I HN 0.194 nan 8.210 nan 0.000 0.421 82 E N 0.982 121.126 120.200 -0.093 0.000 2.209 82 E HA -0.226 4.124 4.350 0.001 0.000 0.196 82 E C 2.283 178.872 176.600 -0.018 0.000 0.993 82 E CA 1.358 57.730 56.400 -0.046 0.000 0.819 82 E CB -0.143 29.532 29.700 -0.041 0.000 0.745 82 E HN 0.547 nan 8.360 nan 0.000 0.477 83 R N -0.557 119.941 120.500 -0.003 0.000 2.167 83 R HA 0.046 4.386 4.340 0.001 0.000 0.201 83 R C 1.598 177.944 176.300 0.076 0.000 1.024 83 R CA 0.211 56.328 56.100 0.029 0.000 1.053 83 R CB 0.026 30.346 30.300 0.033 0.000 0.987 83 R HN 0.132 nan 8.270 nan 0.000 0.493 84 L N 1.197 122.472 121.223 0.088 0.000 2.492 84 L HA 0.313 4.654 4.340 0.001 0.000 0.223 84 L C 0.143 177.040 176.870 0.044 0.000 1.132 84 L CA 1.437 56.335 54.840 0.097 0.000 0.850 84 L CB -0.289 41.806 42.059 0.060 0.000 0.966 84 L HN 0.447 nan 8.230 nan 0.000 0.454 85 G N 0.969 109.781 108.800 0.020 0.000 2.460 85 G HA2 -0.133 3.827 3.960 0.001 0.000 0.259 85 G HA3 -0.133 3.827 3.960 0.001 0.000 0.259 85 G C -0.214 174.689 174.900 0.006 0.000 0.959 85 G CA 0.700 45.806 45.100 0.010 0.000 1.330 85 G HN 0.819 nan 8.290 nan 0.000 0.451 86 L N -3.000 118.217 121.223 -0.009 0.000 3.153 86 L HA 0.754 5.094 4.340 0.001 0.000 0.306 86 L C 0.519 177.382 176.870 -0.012 0.000 0.887 86 L CA -0.088 54.751 54.840 -0.003 0.000 1.065 86 L CB 0.064 42.127 42.059 0.006 0.000 1.659 86 L HN 1.175 nan 8.230 nan 0.000 0.361 87 R N 0.349 120.855 120.500 0.011 0.000 3.749 87 R HA -0.127 4.213 4.340 0.001 0.000 0.476 87 R C 0.270 176.594 176.300 0.040 0.000 0.814 87 R CA 1.887 58.008 56.100 0.035 0.000 1.494 87 R CB -1.483 28.836 30.300 0.031 0.000 2.164 87 R HN 0.962 nan 8.270 nan 0.000 0.473 88 R N 0.000 120.513 120.500 0.021 0.000 2.786 88 R HA 0.000 4.340 4.340 0.001 0.000 0.208 88 R CA 0.000 56.114 56.100 0.023 0.000 0.921 88 R CB 0.000 30.313 30.300 0.022 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535