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 3eab_1_E DATA FIRST_RESID 111 DATA SEQUENCE MEAERVRVFH KQAFEYISIA LRIDEDEKAG QKEQAVEWYK KGIEELEKGI DATA SEQUENCE AVIVTGQGEQ CERARRLQAK MMTNLVMAKD RLQLLE 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 111 M HA 0.000 nan 4.480 nan 0.000 0.227 111 M C 0.000 176.305 176.300 0.008 0.000 1.140 111 M CA 0.000 55.301 55.300 0.002 0.000 0.988 111 M CB 0.000 32.600 32.600 0.001 0.000 1.302 112 E N 1.553 121.764 120.200 0.019 0.000 2.216 112 E HA 0.170 4.520 4.350 -0.001 0.000 0.192 112 E C 2.053 178.678 176.600 0.041 0.000 0.988 112 E CA 1.122 57.542 56.400 0.035 0.000 0.834 112 E CB 0.098 29.822 29.700 0.041 0.000 0.772 112 E HN 0.674 nan 8.360 nan 0.000 0.479 113 A N 1.429 124.265 122.820 0.027 0.000 1.940 113 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 113 A C 2.069 179.663 177.584 0.016 0.000 1.176 113 A CA 1.746 53.798 52.037 0.024 0.000 0.631 113 A CB -0.386 18.620 19.000 0.010 0.000 0.814 113 A HN 0.144 nan 8.150 nan 0.000 0.446 114 E N 0.323 120.523 120.200 0.001 0.000 2.070 114 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 114 E C 2.125 178.704 176.600 -0.035 0.000 1.004 114 E CA 1.838 58.227 56.400 -0.018 0.000 0.805 114 E CB -0.312 29.372 29.700 -0.026 0.000 0.744 114 E HN 0.605 nan 8.360 nan 0.000 0.451 115 R N -0.502 119.980 120.500 -0.030 0.000 2.091 115 R HA -0.112 4.227 4.340 -0.001 0.000 0.238 115 R C 2.469 178.763 176.300 -0.010 0.000 1.136 115 R CA 1.435 57.483 56.100 -0.087 0.000 0.959 115 R CB -0.530 29.779 30.300 0.015 0.000 0.856 115 R HN 0.122 nan 8.270 nan 0.000 0.437 116 V N 0.999 120.995 119.914 0.137 0.000 2.332 116 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 116 V C 2.278 178.485 176.094 0.188 0.000 1.055 116 V CA 1.843 64.283 62.300 0.233 0.000 1.038 116 V CB -0.468 31.444 31.823 0.148 0.000 0.651 116 V HN 0.334 nan 8.190 nan 0.000 0.450 117 R N -0.040 120.509 120.500 0.082 0.000 2.115 117 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 117 R C 2.299 178.646 176.300 0.078 0.000 1.111 117 R CA 1.539 57.687 56.100 0.080 0.000 0.976 117 R CB -0.591 29.717 30.300 0.015 0.000 0.870 117 R HN 0.638 nan 8.270 nan 0.000 0.445 118 V N -1.415 118.469 119.914 -0.051 0.000 2.295 118 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 118 V C 1.895 177.948 176.094 -0.070 0.000 1.049 118 V CA 1.640 63.857 62.300 -0.139 0.000 1.024 118 V CB -0.899 30.726 31.823 -0.330 0.000 0.648 118 V HN 0.013 nan 8.190 nan 0.000 0.447 119 F N 1.436 121.425 119.950 0.066 0.000 2.171 119 F HA -0.005 4.522 4.527 -0.001 0.000 0.300 119 F C 2.536 178.374 175.800 0.062 0.000 1.090 119 F CA 1.855 59.894 58.000 0.065 0.000 1.293 119 F CB -1.302 37.743 39.000 0.075 0.000 1.013 119 F HN 0.374 nan 8.300 nan 0.000 0.486 120 H N 0.523 119.727 119.070 0.223 0.000 2.352 120 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 120 H C 2.331 177.737 175.328 0.129 0.000 1.097 120 H CA 2.320 58.458 56.048 0.150 0.000 1.311 120 H CB -0.182 29.631 29.762 0.085 0.000 1.377 120 H HN 0.194 nan 8.280 nan 0.000 0.504 121 K N -0.372 120.016 120.400 -0.020 0.000 2.032 121 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 121 K C 2.262 178.787 176.600 -0.124 0.000 1.048 121 K CA 1.797 58.049 56.287 -0.059 0.000 0.927 121 K CB 0.076 32.581 32.500 0.009 0.000 0.712 121 K HN 0.355 nan 8.250 nan 0.000 0.441 122 Q N 0.038 119.774 119.800 -0.108 0.000 2.050 122 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 122 Q C 2.207 178.044 176.000 -0.270 0.000 0.980 122 Q CA 1.654 57.307 55.803 -0.251 0.000 0.840 122 Q CB -0.557 28.146 28.738 -0.057 0.000 0.898 122 Q HN 0.444 nan 8.270 nan 0.000 0.424 123 A N 0.515 123.317 122.820 -0.030 0.000 1.908 123 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 123 A C 1.975 179.555 177.584 -0.007 0.000 1.181 123 A CA 1.549 53.623 52.037 0.061 0.000 0.627 123 A CB -0.827 18.232 19.000 0.097 0.000 0.818 123 A HN 0.352 nan 8.150 nan 0.000 0.445 124 F N 0.427 120.203 119.950 -0.290 0.000 2.128 124 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 124 F C 2.224 177.920 175.800 -0.173 0.000 1.100 124 F CA 1.804 59.648 58.000 -0.259 0.000 1.260 124 F CB -0.204 38.532 39.000 -0.441 0.000 1.009 124 F HN 0.214 nan 8.300 nan 0.000 0.476 125 E N 0.443 120.494 120.200 -0.249 0.000 2.055 125 E HA -0.280 4.069 4.350 -0.001 0.000 0.209 125 E C 2.245 178.686 176.600 -0.266 0.000 1.036 125 E CA 2.240 58.444 56.400 -0.326 0.000 0.849 125 E CB -1.041 28.436 29.700 -0.372 0.000 0.767 125 E HN 0.500 nan 8.360 nan 0.000 0.461 126 Y N 0.132 120.386 120.300 -0.076 0.000 2.181 126 Y HA -0.067 4.482 4.550 -0.000 0.000 0.288 126 Y C 2.554 178.396 175.900 -0.097 0.000 1.146 126 Y CA 0.824 58.935 58.100 0.019 0.000 1.164 126 Y CB -0.644 37.925 38.460 0.182 0.000 0.982 126 Y HN 0.074 nan 8.280 nan 0.000 0.515 127 I N -1.281 119.305 120.570 0.027 0.000 2.546 127 I HA -0.225 3.945 4.170 -0.001 0.000 0.255 127 I C 2.237 178.214 176.117 -0.233 0.000 1.163 127 I CA 0.955 62.212 61.300 -0.072 0.000 1.457 127 I CB -0.375 37.642 38.000 0.028 0.000 1.092 127 I HN 0.049 nan 8.210 nan 0.000 0.434 128 S N 0.823 116.297 115.700 -0.378 0.000 2.368 128 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 128 S C 2.017 176.407 174.600 -0.351 0.000 1.029 128 S CA 0.990 58.924 58.200 -0.443 0.000 0.988 128 S CB -0.065 62.729 63.200 -0.677 0.000 0.838 128 S HN 0.271 nan 8.310 nan 0.000 0.462 129 I N 2.066 122.406 120.570 -0.382 0.000 2.226 129 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 129 I C 2.720 178.565 176.117 -0.454 0.000 1.100 129 I CA 1.203 62.209 61.300 -0.490 0.000 1.374 129 I CB -1.878 35.628 38.000 -0.824 0.000 1.057 129 I HN 0.208 nan 8.210 nan 0.000 0.413 130 A N 1.229 123.804 122.820 -0.408 0.000 1.908 130 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 130 A C 2.420 179.735 177.584 -0.447 0.000 1.181 130 A CA 1.547 53.260 52.037 -0.540 0.000 0.627 130 A CB -0.919 17.402 19.000 -1.131 0.000 0.818 130 A HN 0.419 nan 8.150 nan 0.000 0.445 131 L N -1.485 119.552 121.223 -0.310 0.000 2.093 131 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 131 L C 2.691 179.499 176.870 -0.103 0.000 1.085 131 L CA 1.452 56.224 54.840 -0.114 0.000 0.755 131 L CB -0.365 41.657 42.059 -0.061 0.000 0.904 131 L HN 0.356 nan 8.230 nan 0.000 0.435 132 R N 0.639 121.040 120.500 -0.164 0.000 2.073 132 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 132 R C 2.104 178.342 176.300 -0.105 0.000 1.134 132 R CA 1.731 57.749 56.100 -0.137 0.000 0.952 132 R CB -0.318 29.872 30.300 -0.183 0.000 0.850 132 R HN 0.133 nan 8.270 nan 0.000 0.433 133 I N 0.956 121.449 120.570 -0.128 0.000 2.233 133 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 133 I C 1.962 178.072 176.117 -0.013 0.000 1.093 133 I CA 1.327 62.586 61.300 -0.069 0.000 1.380 133 I CB -1.421 36.541 38.000 -0.063 0.000 1.067 133 I HN 0.300 nan 8.210 nan 0.000 0.413 134 D N 1.418 121.821 120.400 0.005 0.000 2.160 134 D HA -0.269 4.371 4.640 -0.001 0.000 0.189 134 D C 2.034 178.361 176.300 0.046 0.000 1.003 134 D CA 1.837 55.882 54.000 0.074 0.000 0.846 134 D CB 0.003 40.900 40.800 0.162 0.000 0.949 134 D HN 0.386 nan 8.370 nan 0.000 0.446 135 E N -0.459 119.755 120.200 0.022 0.000 2.153 135 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 135 E C 1.665 178.270 176.600 0.008 0.000 0.988 135 E CA 0.984 57.394 56.400 0.016 0.000 0.811 135 E CB 0.130 29.831 29.700 0.003 0.000 0.746 135 E HN 0.352 nan 8.360 nan 0.000 0.466 136 D N 0.333 120.733 120.400 -0.001 0.000 2.144 136 D HA -0.040 4.599 4.640 -0.001 0.000 0.207 136 D C 0.624 176.928 176.300 0.006 0.000 0.970 136 D CA 0.635 54.633 54.000 -0.003 0.000 0.853 136 D CB -0.048 40.743 40.800 -0.015 0.000 1.007 136 D HN 0.002 nan 8.370 nan 0.000 0.469 137 E N 1.621 121.829 120.200 0.013 0.000 2.438 137 E HA -0.026 4.323 4.350 -0.001 0.000 0.261 137 E C 1.213 177.826 176.600 0.021 0.000 1.103 137 E CA 0.033 56.445 56.400 0.019 0.000 0.959 137 E CB 0.818 30.536 29.700 0.030 0.000 0.958 137 E HN -0.049 nan 8.360 nan 0.000 0.447 138 K N 0.619 121.030 120.400 0.019 0.000 1.986 138 K HA 0.107 4.426 4.320 -0.001 0.000 0.216 138 K C 0.123 176.735 176.600 0.019 0.000 1.012 138 K CA 0.673 56.970 56.287 0.016 0.000 1.025 138 K CB -0.370 32.138 32.500 0.014 0.000 0.975 138 K HN 0.520 nan 8.250 nan 0.000 0.453 139 A N -1.239 121.592 122.820 0.018 0.000 2.499 139 A HA 0.547 4.867 4.320 -0.001 0.000 0.280 139 A C 0.299 177.894 177.584 0.018 0.000 1.135 139 A CA 0.266 52.315 52.037 0.020 0.000 0.744 139 A CB 1.138 20.148 19.000 0.016 0.000 1.213 139 A HN 0.543 nan 8.150 nan 0.000 0.434 140 G N 1.521 110.335 108.800 0.023 0.000 2.380 140 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.197 140 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.197 140 G C 0.487 175.401 174.900 0.023 0.000 1.001 140 G CA 0.381 45.493 45.100 0.020 0.000 0.668 140 G HN 0.725 nan 8.290 nan 0.000 0.483 141 Q N 0.738 120.554 119.800 0.026 0.000 2.319 141 Q HA 0.413 4.753 4.340 -0.001 0.000 0.202 141 Q C 1.632 177.657 176.000 0.042 0.000 0.896 141 Q CA 0.362 56.182 55.803 0.030 0.000 0.942 141 Q CB 0.175 28.927 28.738 0.025 0.000 1.083 141 Q HN 0.490 nan 8.270 nan 0.000 0.510 142 K N 1.430 121.859 120.400 0.049 0.000 2.574 142 K HA -0.106 4.213 4.320 -0.001 0.000 0.193 142 K C 1.393 178.048 176.600 0.092 0.000 1.035 142 K CA 0.715 57.045 56.287 0.071 0.000 0.982 142 K CB 0.230 32.775 32.500 0.075 0.000 0.795 142 K HN 0.352 nan 8.250 nan 0.000 0.491 143 E N 0.906 121.148 120.200 0.071 0.000 2.285 143 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 143 E C 1.141 177.789 176.600 0.080 0.000 0.997 143 E CA 0.879 57.322 56.400 0.070 0.000 0.845 143 E CB -0.035 29.689 29.700 0.042 0.000 0.782 143 E HN 0.380 nan 8.360 nan 0.000 0.491 144 Q N 0.529 120.379 119.800 0.085 0.000 2.364 144 Q HA -0.019 4.321 4.340 -0.001 0.000 0.209 144 Q C 2.058 178.172 176.000 0.190 0.000 0.977 144 Q CA 1.364 57.235 55.803 0.112 0.000 0.885 144 Q CB -0.168 28.633 28.738 0.106 0.000 0.941 144 Q HN 0.452 nan 8.270 nan 0.000 0.464 145 A N 0.209 123.134 122.820 0.175 0.000 1.968 145 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 145 A C 2.267 179.987 177.584 0.227 0.000 1.169 145 A CA 0.667 52.819 52.037 0.192 0.000 0.638 145 A CB -0.369 18.734 19.000 0.171 0.000 0.812 145 A HN 0.194 nan 8.150 nan 0.000 0.446 146 V N 0.415 120.452 119.914 0.206 0.000 2.282 146 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 146 V C 2.580 178.722 176.094 0.079 0.000 1.057 146 V CA 2.458 64.876 62.300 0.195 0.000 1.032 146 V CB -0.664 31.211 31.823 0.087 0.000 0.645 146 V HN 0.810 nan 8.190 nan 0.000 0.447 147 E N -1.151 118.996 120.200 -0.088 0.000 2.097 147 E HA -0.289 4.061 4.350 -0.001 0.000 0.196 147 E C 2.033 178.396 176.600 -0.396 0.000 1.000 147 E CA 2.209 58.419 56.400 -0.318 0.000 0.804 147 E CB -0.221 29.152 29.700 -0.546 0.000 0.740 147 E HN 0.766 nan 8.360 nan 0.000 0.454 148 W N -0.667 120.565 121.300 -0.114 0.000 2.453 148 W HA -0.069 4.591 4.660 -0.001 0.000 0.289 148 W C 2.074 178.515 176.519 -0.129 0.000 1.215 148 W CA 0.336 57.573 57.345 -0.180 0.000 1.297 148 W CB -0.569 28.764 29.460 -0.213 0.000 1.113 148 W HN 0.143 nan 8.180 nan 0.000 0.551 149 Y N 1.139 121.536 120.300 0.163 0.000 2.114 149 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 149 Y C 2.320 178.242 175.900 0.036 0.000 1.165 149 Y CA 1.574 59.729 58.100 0.091 0.000 1.148 149 Y CB -0.982 37.514 38.460 0.060 0.000 0.972 149 Y HN -0.085 nan 8.280 nan 0.000 0.504 150 K N 0.137 120.619 120.400 0.136 0.000 2.026 150 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 150 K C 2.033 178.626 176.600 -0.012 0.000 1.048 150 K CA 1.626 57.932 56.287 0.030 0.000 0.929 150 K CB -0.175 32.298 32.500 -0.045 0.000 0.713 150 K HN 0.300 nan 8.250 nan 0.000 0.439 151 K N -0.151 120.181 120.400 -0.113 0.000 2.097 151 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 151 K C 2.264 178.914 176.600 0.083 0.000 1.049 151 K CA 1.254 57.425 56.287 -0.193 0.000 0.933 151 K CB -0.257 31.815 32.500 -0.713 0.000 0.717 151 K HN 0.247 nan 8.250 nan 0.000 0.442 152 G N 2.018 110.936 108.800 0.197 0.000 2.459 152 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 152 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 152 G C 1.544 176.561 174.900 0.195 0.000 1.183 152 G CA 0.796 46.071 45.100 0.291 0.000 0.776 152 G HN 0.144 nan 8.290 nan 0.000 0.552 153 I N 0.506 121.165 120.570 0.149 0.000 2.264 153 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 153 I C 2.694 178.847 176.117 0.061 0.000 1.111 153 I CA 1.548 62.908 61.300 0.099 0.000 1.382 153 I CB -0.156 37.890 38.000 0.076 0.000 1.060 153 I HN 0.340 nan 8.210 nan 0.000 0.418 154 E N 0.682 120.914 120.200 0.054 0.000 2.106 154 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 154 E C 1.995 178.605 176.600 0.017 0.000 0.984 154 E CA 1.012 57.426 56.400 0.022 0.000 0.806 154 E CB 0.192 29.901 29.700 0.016 0.000 0.750 154 E HN 0.386 nan 8.360 nan 0.000 0.458 155 E N 0.641 120.899 120.200 0.097 0.000 2.072 155 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 155 E C 2.369 178.983 176.600 0.023 0.000 0.982 155 E CA 0.529 56.995 56.400 0.110 0.000 0.803 155 E CB -0.247 29.603 29.700 0.250 0.000 0.755 155 E HN 0.381 nan 8.360 nan 0.000 0.453 156 L N 0.970 122.232 121.223 0.066 0.000 2.013 156 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 156 L C 2.453 179.304 176.870 -0.032 0.000 1.073 156 L CA 1.587 56.458 54.840 0.051 0.000 0.753 156 L CB -0.485 41.620 42.059 0.076 0.000 0.890 156 L HN 0.148 nan 8.230 nan 0.000 0.432 157 E N -0.073 120.095 120.200 -0.053 0.000 2.077 157 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 157 E C 2.226 178.717 176.600 -0.182 0.000 0.989 157 E CA 1.120 57.470 56.400 -0.083 0.000 0.800 157 E CB 0.035 29.698 29.700 -0.061 0.000 0.746 157 E HN 0.421 nan 8.360 nan 0.000 0.452 158 K N -0.045 120.157 120.400 -0.331 0.000 2.097 158 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 158 K C 2.260 178.385 176.600 -0.791 0.000 1.049 158 K CA 1.109 56.996 56.287 -0.666 0.000 0.933 158 K CB -0.262 31.587 32.500 -1.085 0.000 0.717 158 K HN 0.155 nan 8.250 nan 0.000 0.442 159 G N 1.877 110.341 108.800 -0.560 0.000 2.421 159 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 159 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 159 G C 1.528 176.418 174.900 -0.017 0.000 1.171 159 G CA 0.637 45.682 45.100 -0.092 0.000 0.775 159 G HN 0.152 nan 8.290 nan 0.000 0.543 160 I N 1.475 122.019 120.570 -0.043 0.000 2.361 160 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 160 I C 3.175 179.278 176.117 -0.023 0.000 1.133 160 I CA 0.872 62.163 61.300 -0.015 0.000 1.413 160 I CB -0.143 37.849 38.000 -0.013 0.000 1.073 160 I HN 0.238 nan 8.210 nan 0.000 0.424 161 A N 0.538 123.320 122.820 -0.063 0.000 1.929 161 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 161 A C 1.338 178.920 177.584 -0.003 0.000 1.176 161 A CA 0.362 52.373 52.037 -0.043 0.000 0.628 161 A CB -0.688 18.267 19.000 -0.075 0.000 0.816 161 A HN 0.150 nan 8.150 nan 0.000 0.444 162 V N 2.362 122.289 119.914 0.021 0.000 2.644 162 V HA -0.054 4.066 4.120 -0.001 0.000 0.305 162 V C 0.202 176.327 176.094 0.052 0.000 1.053 162 V CA 0.246 62.591 62.300 0.075 0.000 1.186 162 V CB 0.000 31.913 31.823 0.150 0.000 0.895 162 V HN 0.327 nan 8.190 nan 0.000 0.490 163 I N 5.927 126.524 120.570 0.046 0.000 2.301 163 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 163 I C 0.129 176.267 176.117 0.035 0.000 1.046 163 I CA -0.126 61.194 61.300 0.033 0.000 1.282 163 I CB 1.141 39.157 38.000 0.026 0.000 1.409 163 I HN 0.311 nan 8.210 nan 0.000 0.484 164 V N 6.102 126.035 119.914 0.032 0.000 2.339 164 V HA 0.172 4.292 4.120 -0.001 0.000 0.261 164 V C 0.848 176.954 176.094 0.019 0.000 1.058 164 V CA -0.580 61.736 62.300 0.028 0.000 0.897 164 V CB 0.453 32.293 31.823 0.027 0.000 1.052 164 V HN 0.846 nan 8.190 nan 0.000 0.480 165 T N 1.975 116.540 114.554 0.018 0.000 2.744 165 T HA 0.804 5.153 4.350 -0.001 0.000 0.291 165 T C 0.256 174.962 174.700 0.010 0.000 0.957 165 T CA 0.288 62.396 62.100 0.013 0.000 1.002 165 T CB 1.318 70.194 68.868 0.013 0.000 0.919 165 T HN 1.332 nan 8.240 nan 0.000 0.468 166 G N 2.230 111.035 108.800 0.008 0.000 2.356 166 G HA2 0.283 4.243 3.960 -0.001 0.000 0.288 166 G HA3 0.283 4.243 3.960 -0.001 0.000 0.288 166 G C -0.347 174.555 174.900 0.004 0.000 1.302 166 G CA 0.099 45.202 45.100 0.006 0.000 0.887 166 G HN 0.731 nan 8.290 nan 0.000 0.521 167 Q N -0.689 119.112 119.800 0.003 0.000 2.442 167 Q HA 0.379 4.718 4.340 -0.001 0.000 0.228 167 Q C 1.472 177.472 176.000 0.001 0.000 0.902 167 Q CA 1.613 57.417 55.803 0.002 0.000 0.933 167 Q CB 0.015 28.754 28.738 0.002 0.000 1.071 167 Q HN 1.155 nan 8.270 nan 0.000 0.562 168 G N 0.079 108.879 108.800 -0.000 0.000 2.616 168 G HA2 0.103 4.063 3.960 -0.001 0.000 0.268 168 G HA3 0.103 4.063 3.960 -0.001 0.000 0.268 168 G C 0.244 175.143 174.900 -0.003 0.000 1.213 168 G CA 0.099 45.198 45.100 -0.002 0.000 0.926 168 G HN 0.311 nan 8.290 nan 0.000 0.523 169 E N -0.495 119.702 120.200 -0.004 0.000 2.033 169 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 169 E C 2.495 179.091 176.600 -0.007 0.000 1.011 169 E CA 1.780 58.176 56.400 -0.006 0.000 0.815 169 E CB -0.154 29.542 29.700 -0.007 0.000 0.755 169 E HN 0.388 nan 8.360 nan 0.000 0.451 170 Q N 0.003 119.798 119.800 -0.008 0.000 2.156 170 Q HA -0.212 4.127 4.340 -0.001 0.000 0.211 170 Q C 2.489 178.485 176.000 -0.007 0.000 0.995 170 Q CA 1.667 57.464 55.803 -0.010 0.000 0.877 170 Q CB -1.221 27.512 28.738 -0.010 0.000 0.920 170 Q HN 0.447 nan 8.270 nan 0.000 0.416 171 C N 0.502 119.800 119.300 -0.003 0.000 2.413 171 C HA -0.160 4.300 4.460 -0.001 0.000 0.277 171 C C 2.430 177.420 174.990 0.000 0.000 1.228 171 C CA 1.102 60.120 59.018 0.000 0.000 1.731 171 C CB -0.934 26.808 27.740 0.002 0.000 2.042 171 C HN 0.613 nan 8.230 nan 0.000 0.468 172 E N 0.089 120.288 120.200 -0.001 0.000 2.204 172 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 172 E C 2.305 178.902 176.600 -0.004 0.000 0.989 172 E CA 0.766 57.165 56.400 -0.001 0.000 0.824 172 E CB -0.195 29.504 29.700 -0.002 0.000 0.756 172 E HN 0.578 nan 8.360 nan 0.000 0.477 173 R N 0.513 121.008 120.500 -0.008 0.000 2.090 173 R HA -0.005 4.335 4.340 -0.001 0.000 0.228 173 R C 2.401 178.691 176.300 -0.016 0.000 1.110 173 R CA 0.982 57.073 56.100 -0.015 0.000 0.973 173 R CB -0.222 30.066 30.300 -0.020 0.000 0.869 173 R HN 0.132 nan 8.270 nan 0.000 0.440 174 A N 1.209 124.023 122.820 -0.011 0.000 1.902 174 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 174 A C 2.044 179.631 177.584 0.005 0.000 1.181 174 A CA 1.229 53.263 52.037 -0.005 0.000 0.623 174 A CB -0.335 18.666 19.000 0.003 0.000 0.818 174 A HN 0.218 nan 8.150 nan 0.000 0.443 175 R N -1.379 119.125 120.500 0.006 0.000 2.148 175 R HA -0.009 4.330 4.340 -0.001 0.000 0.223 175 R C 2.372 178.677 176.300 0.008 0.000 1.088 175 R CA 1.192 57.298 56.100 0.011 0.000 0.985 175 R CB -0.177 30.129 30.300 0.010 0.000 0.880 175 R HN 0.485 nan 8.270 nan 0.000 0.451 176 R N 0.525 121.026 120.500 0.001 0.000 2.148 176 R HA -0.078 4.261 4.340 -0.001 0.000 0.223 176 R C 2.069 178.368 176.300 -0.003 0.000 1.088 176 R CA 0.642 56.742 56.100 -0.001 0.000 0.985 176 R CB -0.126 30.169 30.300 -0.007 0.000 0.880 176 R HN 0.073 nan 8.270 nan 0.000 0.451 177 L N 1.073 122.291 121.223 -0.009 0.000 2.017 177 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 177 L C 1.867 178.747 176.870 0.017 0.000 1.073 177 L CA 1.818 56.649 54.840 -0.014 0.000 0.745 177 L CB -0.523 41.516 42.059 -0.034 0.000 0.894 177 L HN 0.218 nan 8.230 nan 0.000 0.432 178 Q N -0.530 119.286 119.800 0.026 0.000 2.112 178 Q HA -0.258 4.082 4.340 -0.001 0.000 0.206 178 Q C 2.170 178.190 176.000 0.033 0.000 0.987 178 Q CA 1.931 57.757 55.803 0.037 0.000 0.858 178 Q CB -0.487 28.271 28.738 0.033 0.000 0.905 178 Q HN 0.708 nan 8.270 nan 0.000 0.420 179 A N 0.934 123.768 122.820 0.023 0.000 2.019 179 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 179 A C 1.863 179.464 177.584 0.028 0.000 1.164 179 A CA 1.247 53.297 52.037 0.022 0.000 0.644 179 A CB -0.163 18.846 19.000 0.015 0.000 0.805 179 A HN 0.175 nan 8.150 nan 0.000 0.449 180 K N -0.945 119.474 120.400 0.032 0.000 2.098 180 K HA 0.057 4.376 4.320 -0.001 0.000 0.203 180 K C 2.029 178.669 176.600 0.067 0.000 1.051 180 K CA 1.215 57.527 56.287 0.042 0.000 0.957 180 K CB -0.237 32.282 32.500 0.032 0.000 0.738 180 K HN 0.500 nan 8.250 nan 0.000 0.447 181 M N 0.472 120.120 119.600 0.080 0.000 2.106 181 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 181 M C 2.449 178.792 176.300 0.071 0.000 1.068 181 M CA 1.727 57.087 55.300 0.099 0.000 1.100 181 M CB -0.411 32.253 32.600 0.107 0.000 1.351 181 M HN 0.211 nan 8.290 nan 0.000 0.404 182 M N 0.101 119.731 119.600 0.050 0.000 2.080 182 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 182 M C 2.023 178.344 176.300 0.037 0.000 1.068 182 M CA 1.914 57.236 55.300 0.036 0.000 1.109 182 M CB -0.222 32.393 32.600 0.026 0.000 1.342 182 M HN 0.213 nan 8.290 nan 0.000 0.405 183 T N 0.770 115.347 114.554 0.039 0.000 2.665 183 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 183 T C 1.356 176.085 174.700 0.047 0.000 1.035 183 T CA 2.211 64.334 62.100 0.038 0.000 1.151 183 T CB -0.723 68.168 68.868 0.039 0.000 0.862 183 T HN 0.581 nan 8.240 nan 0.000 0.438 184 N N 0.371 119.111 118.700 0.067 0.000 2.300 184 N HA 0.059 4.799 4.740 -0.001 0.000 0.179 184 N C 1.665 177.221 175.510 0.077 0.000 1.016 184 N CA 0.169 53.268 53.050 0.083 0.000 0.876 184 N CB -0.192 38.366 38.487 0.118 0.000 0.979 184 N HN 0.088 nan 8.380 nan 0.000 0.432 185 L N 1.148 122.412 121.223 0.068 0.000 1.978 185 L HA -0.199 4.141 4.340 -0.001 0.000 0.218 185 L C 1.949 178.837 176.870 0.030 0.000 1.075 185 L CA 1.644 56.515 54.840 0.052 0.000 0.767 185 L CB -0.787 41.294 42.059 0.038 0.000 0.890 185 L HN -0.001 nan 8.230 nan 0.000 0.434 186 V N -0.488 119.440 119.914 0.023 0.000 2.287 186 V HA -0.370 3.750 4.120 -0.001 0.000 0.248 186 V C 2.590 178.684 176.094 0.000 0.000 1.053 186 V CA 2.372 64.677 62.300 0.009 0.000 1.027 186 V CB -0.473 31.355 31.823 0.009 0.000 0.646 186 V HN 0.482 nan 8.190 nan 0.000 0.447 187 M N -0.532 119.075 119.600 0.011 0.000 2.117 187 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 187 M C 2.391 178.676 176.300 -0.025 0.000 1.065 187 M CA 2.000 57.300 55.300 0.001 0.000 1.114 187 M CB -0.601 32.013 32.600 0.024 0.000 1.361 187 M HN 0.409 nan 8.290 nan 0.000 0.408 188 A N 0.828 123.647 122.820 -0.002 0.000 1.883 188 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 188 A C 2.121 179.626 177.584 -0.132 0.000 1.186 188 A CA 1.832 53.844 52.037 -0.041 0.000 0.624 188 A CB -0.600 18.453 19.000 0.088 0.000 0.822 188 A HN 0.426 nan 8.150 nan 0.000 0.444 189 K N -0.507 119.855 120.400 -0.062 0.000 2.103 189 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 189 K C 1.556 178.100 176.600 -0.093 0.000 1.048 189 K CA 1.503 57.749 56.287 -0.068 0.000 0.930 189 K CB -0.291 32.189 32.500 -0.032 0.000 0.716 189 K HN 0.420 nan 8.250 nan 0.000 0.444 190 D N 0.267 120.618 120.400 -0.082 0.000 2.117 190 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 190 D C 1.973 178.201 176.300 -0.120 0.000 0.987 190 D CA 1.166 55.119 54.000 -0.078 0.000 0.829 190 D CB -0.053 40.716 40.800 -0.053 0.000 0.961 190 D HN 0.059 nan 8.370 nan 0.000 0.460 191 R N 0.926 121.310 120.500 -0.193 0.000 2.093 191 R HA 0.065 4.404 4.340 -0.001 0.000 0.224 191 R C 2.219 178.310 176.300 -0.349 0.000 1.101 191 R CA 0.586 56.526 56.100 -0.267 0.000 0.979 191 R CB -1.022 29.068 30.300 -0.350 0.000 0.877 191 R HN 0.184 nan 8.270 nan 0.000 0.441 192 L N 0.604 121.577 121.223 -0.416 0.000 1.971 192 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 192 L C 2.544 179.335 176.870 -0.131 0.000 1.072 192 L CA 2.346 57.022 54.840 -0.274 0.000 0.758 192 L CB -0.542 41.414 42.059 -0.171 0.000 0.889 192 L HN 0.487 nan 8.230 nan 0.000 0.433 193 Q N -0.514 119.224 119.800 -0.104 0.000 2.062 193 Q HA -0.296 4.044 4.340 -0.001 0.000 0.209 193 Q C 2.215 178.183 176.000 -0.053 0.000 0.996 193 Q CA 2.053 57.819 55.803 -0.063 0.000 0.859 193 Q CB -0.180 28.526 28.738 -0.053 0.000 0.920 193 Q HN 0.406 nan 8.270 nan 0.000 0.415 194 L N 0.306 121.492 121.223 -0.062 0.000 2.263 194 L HA -0.195 4.144 4.340 -0.001 0.000 0.216 194 L C 2.041 178.894 176.870 -0.029 0.000 1.111 194 L CA 1.429 56.244 54.840 -0.042 0.000 0.773 194 L CB -0.459 41.574 42.059 -0.044 0.000 0.906 194 L HN 0.308 nan 8.230 nan 0.000 0.439 195 L N -2.212 118.990 121.223 -0.035 0.000 2.388 195 L HA 0.083 4.422 4.340 -0.001 0.000 0.209 195 L C 1.268 178.141 176.870 0.004 0.000 1.061 195 L CA -0.034 54.804 54.840 -0.003 0.000 0.834 195 L CB 0.132 42.201 42.059 0.018 0.000 1.029 195 L HN 0.176 nan 8.230 nan 0.000 0.473 196 E N 0.000 120.195 120.200 -0.008 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 196 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 196 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440