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 2i2p_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 I N 1.884 122.454 120.570 -0.000 0.000 3.115 3 I HA 0.085 4.255 4.170 0.000 0.000 0.298 3 I C 0.799 176.915 176.117 -0.001 0.000 1.162 3 I CA 1.055 62.355 61.300 -0.000 0.000 1.648 3 I CB -0.767 37.233 38.000 -0.000 0.000 1.551 3 I HN 0.357 nan 8.210 nan 0.000 0.764 4 K N 3.225 123.624 120.400 -0.001 0.000 2.703 4 K HA 0.090 4.410 4.320 0.000 0.000 0.285 4 K C 0.880 177.479 176.600 -0.002 0.000 1.014 4 K CA 0.259 56.545 56.287 -0.001 0.000 0.858 4 K CB 1.326 33.825 32.500 -0.002 0.000 1.467 4 K HN 0.289 nan 8.250 nan 0.000 0.383 5 S N 1.066 116.765 115.700 -0.002 0.000 2.421 5 S HA -0.294 4.176 4.470 0.000 0.000 0.239 5 S C 1.812 176.410 174.600 -0.002 0.000 1.054 5 S CA 2.209 60.408 58.200 -0.002 0.000 1.035 5 S CB -0.577 62.622 63.200 -0.003 0.000 0.840 5 S HN 0.703 nan 8.310 nan 0.000 0.475 6 A N 3.718 126.537 122.820 -0.002 0.000 2.042 6 A HA -0.243 4.077 4.320 0.000 0.000 0.222 6 A C 2.170 179.753 177.584 -0.002 0.000 1.167 6 A CA 2.169 54.205 52.037 -0.002 0.000 0.649 6 A CB -0.991 18.008 19.000 -0.002 0.000 0.809 6 A HN 0.926 nan 8.150 nan 0.000 0.457 7 K N 0.174 120.574 120.400 -0.001 0.000 2.052 7 K HA -0.308 4.012 4.320 0.000 0.000 0.215 7 K C 2.030 178.629 176.600 -0.001 0.000 1.053 7 K CA 1.985 58.272 56.287 -0.001 0.000 0.934 7 K CB -0.579 31.921 32.500 -0.000 0.000 0.717 7 K HN 0.513 nan 8.250 nan 0.000 0.450 8 K N 1.068 121.467 120.400 -0.001 0.000 2.025 8 K HA -0.172 4.148 4.320 0.000 0.000 0.207 8 K C 2.457 179.056 176.600 -0.002 0.000 1.049 8 K CA 1.248 57.533 56.287 -0.002 0.000 0.933 8 K CB -0.107 32.392 32.500 -0.002 0.000 0.714 8 K HN 0.026 nan 8.250 nan 0.000 0.438 9 R N 0.747 121.245 120.500 -0.003 0.000 2.153 9 R HA -0.181 4.159 4.340 0.000 0.000 0.252 9 R C 1.953 178.251 176.300 -0.002 0.000 1.158 9 R CA 1.895 57.993 56.100 -0.004 0.000 0.975 9 R CB -0.707 29.591 30.300 -0.004 0.000 0.871 9 R HN 0.414 nan 8.270 nan 0.000 0.450 10 A N 0.774 123.593 122.820 -0.001 0.000 1.825 10 A HA -0.112 4.208 4.320 0.000 0.000 0.214 10 A C 2.174 179.759 177.584 0.002 0.000 1.206 10 A CA 1.604 53.642 52.037 0.001 0.000 0.609 10 A CB -0.936 18.065 19.000 0.001 0.000 0.851 10 A HN 0.537 nan 8.150 nan 0.000 0.445 11 I N -1.570 119.001 120.570 0.002 0.000 2.657 11 I HA -0.263 3.908 4.170 0.000 0.000 0.261 11 I C 2.146 178.265 176.117 0.003 0.000 1.212 11 I CA 2.308 63.610 61.300 0.003 0.000 1.453 11 I CB -0.347 37.655 38.000 0.003 0.000 1.092 11 I HN 0.612 nan 8.210 nan 0.000 0.452 12 Q N 0.889 120.689 119.800 -0.000 0.000 2.302 12 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 12 Q C 2.148 178.146 176.000 -0.004 0.000 0.936 12 Q CA 1.287 57.088 55.803 -0.003 0.000 0.886 12 Q CB 0.080 28.814 28.738 -0.006 0.000 0.986 12 Q HN 0.535 nan 8.270 nan 0.000 0.487 13 S N -0.229 115.470 115.700 -0.002 0.000 2.458 13 S HA -0.021 4.449 4.470 0.000 0.000 0.223 13 S C 1.706 176.309 174.600 0.005 0.000 1.019 13 S CA 0.271 58.470 58.200 -0.001 0.000 0.937 13 S CB -0.042 63.158 63.200 -0.001 0.000 0.788 13 S HN 0.365 nan 8.310 nan 0.000 0.511 14 E N 1.782 121.987 120.200 0.008 0.000 2.077 14 E HA -0.118 4.232 4.350 0.000 0.000 0.193 14 E C 1.984 178.597 176.600 0.021 0.000 0.989 14 E CA 0.867 57.275 56.400 0.013 0.000 0.800 14 E CB -0.173 29.534 29.700 0.011 0.000 0.746 14 E HN 0.233 nan 8.360 nan 0.000 0.452 15 K N 0.611 121.023 120.400 0.020 0.000 2.026 15 K HA -0.034 4.286 4.320 0.000 0.000 0.208 15 K C 1.960 178.589 176.600 0.047 0.000 1.048 15 K CA 1.196 57.503 56.287 0.033 0.000 0.929 15 K CB -0.558 31.956 32.500 0.023 0.000 0.713 15 K HN 0.093 nan 8.250 nan 0.000 0.439 16 A N 1.818 124.648 122.820 0.016 0.000 1.948 16 A HA -0.201 4.119 4.320 0.000 0.000 0.220 16 A C 2.286 179.897 177.584 0.044 0.000 1.177 16 A CA 1.629 53.664 52.037 -0.004 0.000 0.636 16 A CB -0.473 18.510 19.000 -0.028 0.000 0.815 16 A HN 0.238 nan 8.150 nan 0.000 0.449 17 R N 0.197 120.722 120.500 0.042 0.000 2.062 17 R HA -0.098 4.242 4.340 0.000 0.000 0.231 17 R C 2.014 178.352 176.300 0.064 0.000 1.136 17 R CA 1.896 58.025 56.100 0.047 0.000 0.948 17 R CB -0.482 29.837 30.300 0.030 0.000 0.845 17 R HN 0.603 nan 8.270 nan 0.000 0.430 18 K N -0.412 120.024 120.400 0.061 0.000 2.020 18 K HA -0.236 4.084 4.320 0.000 0.000 0.212 18 K C 2.204 178.848 176.600 0.073 0.000 1.050 18 K CA 1.762 58.081 56.287 0.053 0.000 0.929 18 K CB -0.677 31.849 32.500 0.044 0.000 0.714 18 K HN 0.363 nan 8.250 nan 0.000 0.443 19 H N 1.717 120.785 119.070 -0.003 0.000 2.265 19 H HA -0.148 4.408 4.556 0.000 0.000 0.295 19 H C 1.617 176.938 175.328 -0.011 0.000 1.084 19 H CA 2.245 58.289 56.048 -0.007 0.000 1.261 19 H CB -0.396 29.362 29.762 -0.007 0.000 1.360 19 H HN 0.292 nan 8.280 nan 0.000 0.487 20 N N -0.058 118.820 118.700 0.297 0.000 2.036 20 N HA -0.190 4.550 4.740 0.000 0.000 0.195 20 N C 2.196 177.748 175.510 0.070 0.000 1.037 20 N CA 1.469 54.630 53.050 0.185 0.000 0.855 20 N CB -0.214 38.336 38.487 0.106 0.000 1.033 20 N HN 0.430 nan 8.380 nan 0.000 0.423 21 A N 0.485 123.333 122.820 0.047 0.000 1.933 21 A HA -0.116 4.204 4.320 0.000 0.000 0.218 21 A C 2.314 179.894 177.584 -0.007 0.000 1.175 21 A CA 1.557 53.605 52.037 0.018 0.000 0.628 21 A CB -0.592 18.420 19.000 0.020 0.000 0.814 21 A HN 0.226 nan 8.150 nan 0.000 0.444 22 S N -0.333 115.351 115.700 -0.028 0.000 2.382 22 S HA -0.131 4.339 4.470 0.000 0.000 0.228 22 S C 2.042 176.587 174.600 -0.090 0.000 1.027 22 S CA 1.338 59.500 58.200 -0.063 0.000 0.991 22 S CB -0.223 62.918 63.200 -0.100 0.000 0.823 22 S HN 0.559 nan 8.310 nan 0.000 0.469 23 R N 0.949 121.378 120.500 -0.119 0.000 2.173 23 R HA 0.227 4.567 4.340 0.000 0.000 0.208 23 R C 2.220 178.473 176.300 -0.079 0.000 1.035 23 R CA 0.393 56.418 56.100 -0.126 0.000 1.004 23 R CB -0.652 29.558 30.300 -0.149 0.000 0.917 23 R HN 0.395 nan 8.270 nan 0.000 0.462 24 R N 1.484 121.961 120.500 -0.039 0.000 2.082 24 R HA -0.129 4.211 4.340 0.000 0.000 0.228 24 R C 2.192 178.484 176.300 -0.013 0.000 1.140 24 R CA 2.284 58.371 56.100 -0.022 0.000 0.920 24 R CB -0.276 30.026 30.300 0.002 0.000 0.828 24 R HN 0.264 nan 8.270 nan 0.000 0.430 25 S N 1.208 116.907 115.700 -0.001 0.000 2.392 25 S HA -0.301 4.169 4.470 0.000 0.000 0.232 25 S C 2.123 176.742 174.600 0.033 0.000 1.041 25 S CA 1.724 59.934 58.200 0.017 0.000 1.026 25 S CB -0.711 62.499 63.200 0.016 0.000 0.845 25 S HN 0.485 nan 8.310 nan 0.000 0.465 26 M N 1.291 120.899 119.600 0.013 0.000 2.073 26 M HA -0.156 4.324 4.480 0.000 0.000 0.258 26 M C 2.366 178.698 176.300 0.053 0.000 1.070 26 M CA 2.415 57.739 55.300 0.040 0.000 1.103 26 M CB -0.607 31.965 32.600 -0.047 0.000 1.321 26 M HN 0.571 nan 8.290 nan 0.000 0.405 27 M N 0.335 119.898 119.600 -0.062 0.000 2.089 27 M HA -0.304 4.176 4.480 0.000 0.000 0.257 27 M C 2.012 178.344 176.300 0.054 0.000 1.071 27 M CA 1.936 57.185 55.300 -0.086 0.000 1.096 27 M CB -0.409 32.130 32.600 -0.101 0.000 1.330 27 M HN 0.276 nan 8.290 nan 0.000 0.403 28 R N -0.024 120.515 120.500 0.066 0.000 2.112 28 R HA -0.158 4.182 4.340 0.000 0.000 0.242 28 R C 2.047 178.427 176.300 0.134 0.000 1.137 28 R CA 2.310 58.465 56.100 0.092 0.000 0.944 28 R CB -2.023 28.319 30.300 0.070 0.000 0.857 28 R HN 0.493 nan 8.270 nan 0.000 0.435 29 T N 1.548 116.200 114.554 0.164 0.000 2.653 29 T HA -0.161 4.189 4.350 0.000 0.000 0.268 29 T C 1.803 176.593 174.700 0.149 0.000 1.035 29 T CA 1.741 63.931 62.100 0.150 0.000 1.154 29 T CB -0.350 68.611 68.868 0.156 0.000 0.862 29 T HN 0.076 nan 8.240 nan 0.000 0.441 30 F N 0.961 120.904 119.950 -0.012 0.000 2.084 30 F HA 0.111 4.638 4.527 0.000 0.000 0.296 30 F C 2.309 178.101 175.800 -0.014 0.000 1.111 30 F CA 0.226 58.212 58.000 -0.024 0.000 1.224 30 F CB -0.819 38.146 39.000 -0.058 0.000 0.991 30 F HN 0.111 nan 8.300 nan 0.000 0.471 31 I N -0.208 120.471 120.570 0.182 0.000 2.208 31 I HA -0.324 3.846 4.170 0.000 0.000 0.245 31 I C 2.373 178.581 176.117 0.151 0.000 1.097 31 I CA 1.457 62.819 61.300 0.104 0.000 1.363 31 I CB -0.571 37.461 38.000 0.053 0.000 1.051 31 I HN 0.097 nan 8.210 nan 0.000 0.413 32 K N 1.022 121.512 120.400 0.150 0.000 2.442 32 K HA -0.130 4.190 4.320 0.000 0.000 0.198 32 K C 1.941 178.654 176.600 0.188 0.000 1.042 32 K CA 0.750 57.152 56.287 0.193 0.000 0.958 32 K CB 0.099 32.694 32.500 0.158 0.000 0.766 32 K HN 0.347 nan 8.250 nan 0.000 0.474 33 K N 0.227 120.691 120.400 0.106 0.000 1.973 33 K HA -0.139 4.181 4.320 0.000 0.000 0.212 33 K C 2.027 178.677 176.600 0.083 0.000 1.047 33 K CA 1.703 58.019 56.287 0.049 0.000 0.937 33 K CB -0.315 32.172 32.500 -0.021 0.000 0.721 33 K HN -0.066 nan 8.250 nan 0.000 0.440 34 V N 0.888 120.880 119.914 0.130 0.000 2.250 34 V HA -0.330 3.790 4.120 0.000 0.000 0.250 34 V C 2.249 178.432 176.094 0.148 0.000 1.060 34 V CA 2.204 64.600 62.300 0.160 0.000 1.030 34 V CB -0.992 30.980 31.823 0.249 0.000 0.643 34 V HN 0.303 nan 8.190 nan 0.000 0.445 35 Y N 1.973 122.318 120.300 0.076 0.000 2.128 35 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 35 Y C 2.471 178.394 175.900 0.037 0.000 1.154 35 Y CA 1.566 59.701 58.100 0.058 0.000 1.149 35 Y CB -0.875 37.622 38.460 0.062 0.000 0.976 35 Y HN 0.139 nan 8.280 nan 0.000 0.505 36 A N 0.702 123.463 122.820 -0.098 0.000 1.997 36 A HA -0.235 4.085 4.320 0.000 0.000 0.221 36 A C 2.433 179.897 177.584 -0.200 0.000 1.172 36 A CA 2.346 54.268 52.037 -0.191 0.000 0.645 36 A CB -1.542 17.438 19.000 -0.034 0.000 0.813 36 A HN 0.699 nan 8.150 nan 0.000 0.454 37 A N -0.189 122.560 122.820 -0.119 0.000 1.929 37 A HA 0.045 4.365 4.320 0.000 0.000 0.216 37 A C 1.922 179.435 177.584 -0.117 0.000 1.176 37 A CA 1.304 53.288 52.037 -0.088 0.000 0.628 37 A CB -0.421 18.560 19.000 -0.032 0.000 0.816 37 A HN 0.409 nan 8.150 nan 0.000 0.444 38 I N 0.374 120.856 120.570 -0.146 0.000 2.248 38 I HA -0.249 3.921 4.170 0.000 0.000 0.248 38 I C 2.278 178.293 176.117 -0.171 0.000 1.107 38 I CA 2.057 63.279 61.300 -0.130 0.000 1.373 38 I CB -1.509 36.432 38.000 -0.098 0.000 1.055 38 I HN 0.501 nan 8.210 nan 0.000 0.418 39 E N 1.025 121.051 120.200 -0.290 0.000 2.268 39 E HA -0.076 4.275 4.350 0.000 0.000 0.195 39 E C 1.967 178.490 176.600 -0.128 0.000 0.995 39 E CA 1.148 57.413 56.400 -0.226 0.000 0.836 39 E CB 0.017 29.538 29.700 -0.298 0.000 0.763 39 E HN 0.442 nan 8.360 nan 0.000 0.491 40 A N -0.384 122.367 122.820 -0.115 0.000 2.267 40 A HA 0.388 4.708 4.320 0.000 0.000 0.213 40 A C 1.581 179.132 177.584 -0.055 0.000 1.192 40 A CA 0.477 52.470 52.037 -0.073 0.000 0.851 40 A CB -0.369 18.591 19.000 -0.066 0.000 0.881 40 A HN 0.370 nan 8.150 nan 0.000 0.494 41 G N 0.031 108.797 108.800 -0.058 0.000 2.323 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.292 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.292 41 G C -0.233 174.648 174.900 -0.032 0.000 1.040 41 G CA 0.503 45.579 45.100 -0.040 0.000 0.942 41 G HN 0.565 nan 8.290 nan 0.000 0.506 42 D N 0.082 120.461 120.400 -0.034 0.000 2.378 42 D HA 0.183 4.823 4.640 0.000 0.000 0.265 42 D C 1.621 177.908 176.300 -0.021 0.000 1.229 42 D CA -0.438 53.547 54.000 -0.025 0.000 0.914 42 D CB 0.311 41.096 40.800 -0.025 0.000 1.140 42 D HN 0.216 nan 8.370 nan 0.000 0.516 43 K N 2.380 122.768 120.400 -0.020 0.000 2.280 43 K HA -0.127 4.193 4.320 0.000 0.000 0.202 43 K C 1.262 177.854 176.600 -0.013 0.000 1.047 43 K CA 0.913 57.188 56.287 -0.019 0.000 0.942 43 K CB -0.266 32.219 32.500 -0.025 0.000 0.739 43 K HN 0.270 nan 8.250 nan 0.000 0.457 44 A N 1.911 124.724 122.820 -0.010 0.000 1.841 44 A HA -0.066 4.254 4.320 0.000 0.000 0.216 44 A C 2.588 180.175 177.584 0.005 0.000 1.199 44 A CA 2.635 54.669 52.037 -0.004 0.000 0.621 44 A CB -1.198 17.799 19.000 -0.006 0.000 0.835 44 A HN 0.526 nan 8.150 nan 0.000 0.445 45 A N -0.488 122.333 122.820 0.002 0.000 2.024 45 A HA 0.137 4.457 4.320 0.000 0.000 0.220 45 A C 2.401 180.000 177.584 0.026 0.000 1.164 45 A CA 2.149 54.191 52.037 0.007 0.000 0.643 45 A CB -0.991 18.006 19.000 -0.006 0.000 0.806 45 A HN 1.108 nan 8.150 nan 0.000 0.451 46 A N -1.040 121.796 122.820 0.026 0.000 1.834 46 A HA -0.232 4.089 4.320 0.000 0.000 0.216 46 A C 2.125 179.773 177.584 0.107 0.000 1.203 46 A CA 1.738 53.808 52.037 0.054 0.000 0.621 46 A CB -0.715 18.298 19.000 0.021 0.000 0.841 46 A HN 0.437 nan 8.150 nan 0.000 0.446 47 Q N -0.366 119.472 119.800 0.063 0.000 2.096 47 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 47 Q C 2.110 178.216 176.000 0.176 0.000 0.993 47 Q CA 2.374 58.238 55.803 0.101 0.000 0.862 47 Q CB -0.432 28.322 28.738 0.026 0.000 0.915 47 Q HN 0.663 nan 8.270 nan 0.000 0.416 48 K N 0.559 121.020 120.400 0.102 0.000 2.001 48 K HA -0.127 4.193 4.320 0.000 0.000 0.214 48 K C 1.827 178.483 176.600 0.093 0.000 1.050 48 K CA 2.026 58.362 56.287 0.082 0.000 0.934 48 K CB -0.814 31.711 32.500 0.042 0.000 0.718 48 K HN 0.135 nan 8.250 nan 0.000 0.443 49 A N -0.456 122.415 122.820 0.084 0.000 2.070 49 A HA -0.069 4.252 4.320 0.000 0.000 0.220 49 A C 2.177 179.828 177.584 0.112 0.000 1.159 49 A CA 1.389 53.465 52.037 0.065 0.000 0.656 49 A CB -0.865 18.161 19.000 0.043 0.000 0.800 49 A HN 0.534 nan 8.150 nan 0.000 0.453 50 F N 1.078 121.045 119.950 0.028 0.000 2.146 50 F HA -0.127 4.400 4.527 0.000 0.000 0.298 50 F C 1.922 177.746 175.800 0.040 0.000 1.096 50 F CA 2.009 60.032 58.000 0.037 0.000 1.275 50 F CB -0.310 38.708 39.000 0.031 0.000 1.008 50 F HN 0.304 nan 8.300 nan 0.000 0.480 51 N N -0.027 118.725 118.700 0.087 0.000 2.396 51 N HA -0.119 4.621 4.740 0.000 0.000 0.180 51 N C 0.851 176.338 175.510 -0.039 0.000 1.028 51 N CA 0.683 53.726 53.050 -0.010 0.000 0.893 51 N CB -0.174 38.373 38.487 0.100 0.000 0.967 51 N HN 0.437 nan 8.380 nan 0.000 0.440 52 E N 0.419 120.627 120.200 0.013 0.000 2.461 52 E HA -0.083 4.267 4.350 0.000 0.000 0.196 52 E C 0.549 177.246 176.600 0.160 0.000 1.129 52 E CA 0.494 56.936 56.400 0.070 0.000 0.902 52 E CB 0.038 29.769 29.700 0.051 0.000 0.963 52 E HN 0.506 nan 8.360 nan 0.000 0.503 53 M N -4.309 115.292 119.600 0.002 0.000 1.994 53 M HA 0.018 4.498 4.480 0.000 0.000 0.423 53 M C 1.321 177.478 176.300 -0.239 0.000 0.883 53 M CA 0.089 55.370 55.300 -0.031 0.000 1.153 53 M CB -0.073 32.590 32.600 0.105 0.000 2.374 53 M HN -0.130 nan 8.290 nan 0.000 0.832 54 Q N 2.495 122.059 119.800 -0.393 0.000 2.096 54 Q HA -0.120 4.220 4.340 0.000 0.000 0.208 54 Q C -0.838 175.007 176.000 -0.259 0.000 0.993 54 Q CA 3.145 58.645 55.803 -0.505 0.000 0.862 54 Q CB -0.895 27.528 28.738 -0.524 0.000 0.915 54 Q HN 0.527 nan 8.270 nan 0.000 0.416 55 P HA -0.157 nan 4.420 nan 0.000 0.214 55 P C 1.474 178.688 177.300 -0.142 0.000 1.162 55 P CA 1.364 64.389 63.100 -0.124 0.000 0.879 55 P CB -0.316 31.329 31.700 -0.091 0.000 0.786 56 I N -0.249 120.216 120.570 -0.174 0.000 2.161 56 I HA -0.315 3.855 4.170 0.000 0.000 0.246 56 I C 2.554 178.558 176.117 -0.188 0.000 1.048 56 I CA 1.717 62.892 61.300 -0.208 0.000 1.314 56 I CB -1.324 36.494 38.000 -0.304 0.000 1.014 56 I HN -0.160 nan 8.210 nan 0.000 0.418 57 V N 0.862 120.658 119.914 -0.197 0.000 2.220 57 V HA -0.337 3.783 4.120 0.000 0.000 0.242 57 V C 2.075 178.095 176.094 -0.123 0.000 1.041 57 V CA 2.404 64.595 62.300 -0.182 0.000 0.990 57 V CB -0.877 30.821 31.823 -0.208 0.000 0.634 57 V HN 0.435 nan 8.190 nan 0.000 0.452 58 D N -0.524 119.818 120.400 -0.097 0.000 2.271 58 D HA -0.211 4.430 4.640 0.000 0.000 0.207 58 D C 2.180 178.440 176.300 -0.066 0.000 0.983 58 D CA 1.441 55.405 54.000 -0.060 0.000 0.878 58 D CB -0.096 40.679 40.800 -0.042 0.000 0.920 58 D HN 0.464 nan 8.370 nan 0.000 0.479 59 R N 0.686 121.132 120.500 -0.089 0.000 2.060 59 R HA -0.117 4.223 4.340 0.000 0.000 0.225 59 R C 2.164 178.406 176.300 -0.096 0.000 1.155 59 R CA 0.869 56.917 56.100 -0.087 0.000 0.930 59 R CB -0.017 30.221 30.300 -0.104 0.000 0.829 59 R HN -0.088 nan 8.270 nan 0.000 0.433 60 Q N 0.518 120.245 119.800 -0.122 0.000 2.112 60 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 60 Q C 2.088 177.984 176.000 -0.174 0.000 0.987 60 Q CA 1.970 57.693 55.803 -0.134 0.000 0.858 60 Q CB -0.602 28.051 28.738 -0.143 0.000 0.905 60 Q HN 0.527 nan 8.270 nan 0.000 0.420 61 A N 1.063 123.786 122.820 -0.160 0.000 1.917 61 A HA -0.190 4.130 4.320 0.000 0.000 0.219 61 A C 2.340 179.821 177.584 -0.171 0.000 1.182 61 A CA 2.313 54.235 52.037 -0.191 0.000 0.633 61 A CB -0.851 18.102 19.000 -0.079 0.000 0.819 61 A HN 0.404 nan 8.150 nan 0.000 0.448 62 A N -1.566 121.206 122.820 -0.081 0.000 2.032 62 A HA -0.058 4.262 4.320 0.000 0.000 0.221 62 A C 1.188 178.768 177.584 -0.007 0.000 1.165 62 A CA 1.679 53.704 52.037 -0.021 0.000 0.645 62 A CB -0.153 18.834 19.000 -0.021 0.000 0.807 62 A HN 0.467 nan 8.150 nan 0.000 0.453 63 K N -1.573 118.782 120.400 -0.074 0.000 2.565 63 K HA 0.467 4.787 4.320 0.000 0.000 0.249 63 K C 0.225 176.757 176.600 -0.113 0.000 0.958 63 K CA 0.002 56.270 56.287 -0.032 0.000 0.806 63 K CB 1.757 34.250 32.500 -0.011 0.000 1.194 63 K HN 0.606 nan 8.250 nan 0.000 0.434 64 G N 2.608 111.390 108.800 -0.030 0.000 2.726 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 64 G C 0.388 175.133 174.900 -0.259 0.000 1.352 64 G CA -0.003 45.093 45.100 -0.006 0.000 0.906 64 G HN 0.747 nan 8.290 nan 0.000 0.566 65 L N -2.338 118.840 121.223 -0.075 0.000 5.704 65 L HA -0.311 4.029 4.340 0.000 0.000 0.053 65 L C 1.511 178.282 176.870 -0.164 0.000 2.571 65 L CA 1.603 56.396 54.840 -0.078 0.000 1.641 65 L CB -1.592 40.422 42.059 -0.075 0.000 2.792 65 L HN 0.844 nan 8.230 nan 0.000 0.961 66 I N 1.239 121.702 120.570 -0.178 0.000 2.872 66 I HA 0.065 4.236 4.170 0.000 0.000 0.291 66 I C 0.425 176.344 176.117 -0.329 0.000 1.216 66 I CA 1.058 62.274 61.300 -0.139 0.000 1.424 66 I CB -0.017 37.935 38.000 -0.080 0.000 1.351 66 I HN 0.236 nan 8.210 nan 0.000 0.592 67 H N 4.076 123.155 119.070 0.016 0.000 3.016 67 H HA 0.408 4.964 4.556 0.000 0.000 0.362 67 H C 0.138 175.474 175.328 0.014 0.000 1.233 67 H CA -0.952 55.102 56.048 0.010 0.000 1.124 67 H CB 1.535 31.301 29.762 0.006 0.000 1.850 67 H HN 0.316 nan 8.280 nan 0.000 0.549 68 K N -0.077 120.427 120.400 0.173 0.000 2.035 68 K HA -0.254 4.066 4.320 0.000 0.000 0.469 68 K C 1.209 177.849 176.600 0.068 0.000 1.683 68 K CA 0.928 57.271 56.287 0.094 0.000 0.931 68 K CB -0.642 31.901 32.500 0.072 0.000 1.373 68 K HN 0.751 nan 8.250 nan 0.000 0.781 69 N N 0.978 119.709 118.700 0.052 0.000 2.310 69 N HA -0.272 4.468 4.740 0.000 0.000 0.193 69 N C 1.536 177.079 175.510 0.054 0.000 1.001 69 N CA 2.031 55.108 53.050 0.046 0.000 0.890 69 N CB -0.220 38.288 38.487 0.036 0.000 0.972 69 N HN 0.499 nan 8.380 nan 0.000 0.445 70 K N 0.780 121.216 120.400 0.060 0.000 2.044 70 K HA -0.103 4.217 4.320 0.000 0.000 0.210 70 K C 2.036 178.704 176.600 0.113 0.000 1.049 70 K CA 1.777 58.105 56.287 0.068 0.000 0.927 70 K CB -0.435 32.105 32.500 0.066 0.000 0.713 70 K HN 0.025 nan 8.250 nan 0.000 0.443 71 A N 1.447 124.322 122.820 0.092 0.000 1.865 71 A HA -0.087 4.233 4.320 0.000 0.000 0.217 71 A C 2.592 180.231 177.584 0.093 0.000 1.191 71 A CA 2.281 54.366 52.037 0.080 0.000 0.623 71 A CB -1.339 17.668 19.000 0.010 0.000 0.826 71 A HN 0.567 nan 8.150 nan 0.000 0.444 72 A N 0.870 123.733 122.820 0.070 0.000 1.851 72 A HA -0.213 4.108 4.320 0.000 0.000 0.216 72 A C 2.154 179.796 177.584 0.096 0.000 1.195 72 A CA 2.578 54.657 52.037 0.071 0.000 0.622 72 A CB -0.629 18.403 19.000 0.053 0.000 0.831 72 A HN 0.702 nan 8.150 nan 0.000 0.444 73 R N -1.129 119.423 120.500 0.087 0.000 2.152 73 R HA -0.168 4.173 4.340 0.000 0.000 0.232 73 R C 1.946 178.316 176.300 0.116 0.000 1.117 73 R CA 1.906 58.053 56.100 0.079 0.000 0.981 73 R CB -1.094 29.233 30.300 0.045 0.000 0.870 73 R HN 0.638 nan 8.270 nan 0.000 0.451 74 H N 1.870 120.960 119.070 0.034 0.000 2.421 74 H HA -0.080 4.476 4.556 0.000 0.000 0.298 74 H C 1.204 176.572 175.328 0.066 0.000 1.087 74 H CA 2.061 58.130 56.048 0.036 0.000 1.330 74 H CB 0.223 29.996 29.762 0.019 0.000 1.388 74 H HN 0.621 nan 8.280 nan 0.000 0.526 75 K N -1.067 119.487 120.400 0.257 0.000 2.335 75 K HA 0.321 4.641 4.320 0.000 0.000 0.195 75 K C 2.357 179.083 176.600 0.210 0.000 1.058 75 K CA 0.570 57.007 56.287 0.250 0.000 0.988 75 K CB 0.032 32.652 32.500 0.201 0.000 0.880 75 K HN 0.056 nan 8.250 nan 0.000 0.513 76 A N 2.936 125.844 122.820 0.147 0.000 1.929 76 A HA -0.350 3.970 4.320 0.000 0.000 0.221 76 A C 1.856 179.489 177.584 0.081 0.000 1.211 76 A CA 2.602 54.699 52.037 0.099 0.000 0.657 76 A CB -1.006 18.038 19.000 0.073 0.000 0.827 76 A HN 0.760 nan 8.150 nan 0.000 0.462 77 N N -0.981 117.771 118.700 0.087 0.000 2.387 77 N HA 0.086 4.826 4.740 0.000 0.000 0.176 77 N C 1.618 177.173 175.510 0.075 0.000 1.022 77 N CA 0.810 53.898 53.050 0.063 0.000 0.883 77 N CB -0.564 37.953 38.487 0.050 0.000 1.019 77 N HN 0.410 nan 8.380 nan 0.000 0.435 78 L N 0.673 121.976 121.223 0.134 0.000 1.990 78 L HA -0.222 4.118 4.340 0.000 0.000 0.213 78 L C 1.605 178.512 176.870 0.063 0.000 1.072 78 L CA 2.073 57.012 54.840 0.164 0.000 0.755 78 L CB -0.784 41.453 42.059 0.296 0.000 0.889 78 L HN 0.319 nan 8.230 nan 0.000 0.432 79 T N -0.158 114.409 114.554 0.022 0.000 2.684 79 T HA -0.196 4.154 4.350 0.000 0.000 0.267 79 T C 1.882 176.463 174.700 -0.198 0.000 1.036 79 T CA 1.325 63.232 62.100 -0.321 0.000 1.148 79 T CB -0.537 68.182 68.868 -0.249 0.000 0.863 79 T HN 0.546 nan 8.240 nan 0.000 0.436 80 A N 1.206 123.981 122.820 -0.074 0.000 1.902 80 A HA -0.190 4.131 4.320 0.000 0.000 0.217 80 A C 2.341 179.900 177.584 -0.042 0.000 1.181 80 A CA 1.946 53.953 52.037 -0.050 0.000 0.623 80 A CB -0.848 18.144 19.000 -0.013 0.000 0.818 80 A HN 0.580 nan 8.150 nan 0.000 0.443 81 Q N 0.045 119.833 119.800 -0.020 0.000 2.002 81 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 81 Q C 2.027 178.014 176.000 -0.022 0.000 0.988 81 Q CA 2.229 58.031 55.803 -0.003 0.000 0.843 81 Q CB -0.424 28.334 28.738 0.033 0.000 0.908 81 Q HN 0.847 nan 8.270 nan 0.000 0.420 82 I N -2.286 118.256 120.570 -0.046 0.000 2.700 82 I HA -0.151 4.019 4.170 0.000 0.000 0.261 82 I C 0.894 176.964 176.117 -0.079 0.000 1.219 82 I CA 1.458 62.721 61.300 -0.062 0.000 1.463 82 I CB -0.378 37.567 38.000 -0.093 0.000 1.092 82 I HN 0.134 nan 8.210 nan 0.000 0.452 83 N N 1.147 119.792 118.700 -0.092 0.000 2.314 83 N HA 0.099 4.839 4.740 0.000 0.000 0.200 83 N C 0.469 175.951 175.510 -0.047 0.000 1.135 83 N CA -0.040 52.962 53.050 -0.080 0.000 0.835 83 N CB 0.251 38.681 38.487 -0.096 0.000 0.989 83 N HN 0.406 nan 8.380 nan 0.000 0.478 84 K N 1.006 121.384 120.400 -0.036 0.000 2.514 84 K HA 0.202 4.522 4.320 0.000 0.000 0.207 84 K C 0.601 177.190 176.600 -0.017 0.000 1.035 84 K CA 0.096 56.370 56.287 -0.022 0.000 1.113 84 K CB 0.430 32.923 32.500 -0.013 0.000 0.846 84 K HN 0.212 nan 8.250 nan 0.000 0.491 85 L N -5.336 115.874 121.223 -0.022 0.000 4.368 85 L HA 0.470 4.810 4.340 0.000 0.000 0.430 85 L C 0.141 176.999 176.870 -0.021 0.000 1.098 85 L CA -0.459 54.370 54.840 -0.018 0.000 1.557 85 L CB 0.005 42.054 42.059 -0.016 0.000 1.638 85 L HN -0.115 nan 8.230 nan 0.000 0.622 86 A N 0.000 122.804 122.820 -0.027 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 86 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486