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 1a8k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.292 177.300 -0.013 0.000 1.155 1 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 2 Q N 2.251 122.050 119.800 -0.001 0.000 2.394 2 Q HA 0.291 nan 4.340 nan 0.000 0.261 2 Q C -1.015 174.990 176.000 0.008 0.000 1.023 2 Q CA 0.218 56.024 55.803 0.004 0.000 0.720 2 Q CB 0.778 29.525 28.738 0.015 0.000 1.241 2 Q HN 0.161 8.433 8.270 0.004 0.000 0.483 3 I N 4.519 125.087 120.570 -0.003 0.000 2.428 3 I HA 0.040 nan 4.170 nan 0.000 0.289 3 I C 0.117 176.232 176.117 -0.002 0.000 1.019 3 I CA -0.171 61.131 61.300 0.002 0.000 1.351 3 I CB 0.622 38.614 38.000 -0.014 0.000 1.412 3 I HN 0.083 8.285 8.210 -0.013 0.000 0.513 4 T N 3.103 117.673 114.554 0.027 0.000 2.934 4 T HA 0.192 nan 4.350 nan 0.000 0.283 4 T C 0.434 175.105 174.700 -0.049 0.000 1.005 4 T CA -1.106 60.983 62.100 -0.018 0.000 1.041 4 T CB 1.494 70.420 68.868 0.096 0.000 1.042 4 T HN -0.007 8.270 8.240 0.063 0.000 0.505 5 L N 0.192 121.299 121.223 -0.193 0.000 2.629 5 L HA 0.316 nan 4.340 nan 0.000 0.230 5 L C 0.656 177.466 176.870 -0.100 0.000 1.151 5 L CA -0.569 54.177 54.840 -0.157 0.000 0.924 5 L CB -1.017 40.915 42.059 -0.212 0.000 1.137 5 L HN 0.375 8.419 8.230 -0.309 0.000 0.457 6 W N 0.140 121.429 121.300 -0.018 0.000 2.363 6 W HA -0.245 nan 4.660 nan 0.000 0.296 6 W C 0.396 176.905 176.519 -0.016 0.000 1.212 6 W CA 0.809 58.145 57.345 -0.016 0.000 1.260 6 W CB -0.139 29.314 29.460 -0.012 0.000 1.131 6 W HN 0.028 8.149 8.180 0.033 0.080 0.530 7 K N -1.119 119.408 120.400 0.212 0.000 2.280 7 K HA 0.265 nan 4.320 nan 0.000 0.234 7 K C -1.018 175.620 176.600 0.062 0.000 1.028 7 K CA -1.290 55.067 56.287 0.115 0.000 0.882 7 K CB 2.022 34.581 32.500 0.098 0.000 1.194 7 K HN -0.748 7.599 8.250 0.209 0.028 0.458 8 R N 0.096 120.617 120.500 0.035 0.000 2.438 8 R HA 0.123 nan 4.340 nan 0.000 0.287 8 R C -1.414 174.891 176.300 0.008 0.000 1.077 8 R CA -2.126 53.981 56.100 0.012 0.000 1.034 8 R CB -0.319 29.984 30.300 0.005 0.000 0.993 8 R HN 0.365 8.657 8.270 0.036 0.000 0.459 9 P HA -0.041 nan 4.420 nan 0.000 0.238 9 P C -1.861 175.432 177.300 -0.011 0.000 1.729 9 P CA -0.035 63.059 63.100 -0.010 0.000 1.055 9 P CB -0.811 30.875 31.700 -0.023 0.000 1.980 10 L N 2.194 123.414 121.223 -0.006 0.000 2.350 10 L HA 0.573 nan 4.340 nan 0.000 0.275 10 L C -0.409 176.455 176.870 -0.011 0.000 1.099 10 L CA -0.313 54.523 54.840 -0.008 0.000 0.808 10 L CB 0.306 42.363 42.059 -0.004 0.000 1.149 10 L HN -0.353 7.825 8.230 0.001 0.052 0.442 11 V N -2.711 117.195 119.914 -0.014 0.000 3.112 11 V HA 0.562 nan 4.120 nan 0.000 0.310 11 V C -2.175 173.910 176.094 -0.014 0.000 1.364 11 V CA -2.005 60.285 62.300 -0.017 0.000 1.058 11 V CB 3.764 35.571 31.823 -0.027 0.000 1.079 11 V HN 0.486 8.668 8.190 -0.014 0.000 0.463 12 T N 1.475 116.021 114.554 -0.013 0.000 2.786 12 T HA 0.790 nan 4.350 nan 0.000 0.283 12 T C -1.048 173.647 174.700 -0.009 0.000 0.992 12 T CA -1.413 60.681 62.100 -0.010 0.000 0.954 12 T CB -0.004 68.859 68.868 -0.008 0.000 0.934 12 T HN -0.080 8.150 8.240 -0.016 0.000 0.440 13 I N 1.345 121.910 120.570 -0.008 0.000 3.217 13 I HA 0.567 nan 4.170 nan 0.000 0.308 13 I C -2.842 173.272 176.117 -0.006 0.000 1.091 13 I CA -2.301 58.996 61.300 -0.005 0.000 1.013 13 I CB 2.810 40.806 38.000 -0.007 0.000 1.250 13 I HN 0.961 9.053 8.210 -0.010 0.112 0.496 14 K N 1.655 122.052 120.400 -0.004 0.000 2.604 14 K HA 0.522 nan 4.320 nan 0.000 0.247 14 K C -1.655 174.936 176.600 -0.015 0.000 0.956 14 K CA -1.249 55.033 56.287 -0.008 0.000 0.896 14 K CB 1.192 33.691 32.500 -0.002 0.000 1.131 14 K HN 0.152 8.402 8.250 -0.000 0.000 0.440 15 I N 4.824 125.379 120.570 -0.026 0.000 2.493 15 I HA 0.546 nan 4.170 nan 0.000 0.298 15 I C -0.321 175.767 176.117 -0.047 0.000 0.998 15 I CA -1.425 59.852 61.300 -0.039 0.000 1.137 15 I CB 1.814 39.781 38.000 -0.055 0.000 1.310 15 I HN 0.396 8.590 8.210 -0.027 0.000 0.445 16 G N 6.231 115.000 108.800 -0.053 0.000 2.665 16 G HA2 -0.448 nan 3.960 nan 0.000 0.326 16 G HA3 -0.448 nan 3.960 nan 0.000 0.326 16 G C -0.175 174.704 174.900 -0.035 0.000 1.231 16 G CA 1.639 46.707 45.100 -0.053 0.000 0.992 16 G HN 0.100 8.358 8.290 -0.052 0.000 0.549 17 G N 2.496 111.276 108.800 -0.034 0.000 2.784 17 G HA2 0.096 nan 3.960 nan 0.000 0.208 17 G HA3 0.096 nan 3.960 nan 0.000 0.208 17 G C -0.374 174.513 174.900 -0.022 0.000 1.120 17 G CA -0.269 44.817 45.100 -0.023 0.000 0.774 17 G HN 0.329 8.594 8.290 -0.040 0.000 0.528 18 Q N -0.307 119.476 119.800 -0.027 0.000 2.354 18 Q HA 0.046 nan 4.340 nan 0.000 0.244 18 Q C -1.069 174.918 176.000 -0.021 0.000 0.969 18 Q CA -1.025 54.763 55.803 -0.024 0.000 0.885 18 Q CB 1.054 29.774 28.738 -0.030 0.000 1.241 18 Q HN -0.595 7.654 8.270 -0.034 0.000 0.461 19 L N 1.821 123.034 121.223 -0.017 0.000 2.325 19 L HA 0.536 nan 4.340 nan 0.000 0.278 19 L C -0.804 176.057 176.870 -0.015 0.000 1.023 19 L CA -0.444 54.388 54.840 -0.014 0.000 0.811 19 L CB 1.819 43.872 42.059 -0.010 0.000 1.249 19 L HN 0.050 8.271 8.230 -0.016 0.000 0.431 20 K N 1.726 122.117 120.400 -0.015 0.000 2.466 20 K HA 0.364 nan 4.320 nan 0.000 0.277 20 K C -2.426 174.167 176.600 -0.013 0.000 1.039 20 K CA -1.383 54.894 56.287 -0.015 0.000 0.904 20 K CB 4.777 37.266 32.500 -0.020 0.000 1.506 20 K HN 0.619 8.861 8.250 -0.013 0.000 0.441 21 E N -0.152 120.041 120.200 -0.013 0.000 2.145 21 E HA 0.484 nan 4.350 nan 0.000 0.262 21 E C -2.151 174.441 176.600 -0.012 0.000 0.883 21 E CA -1.476 54.917 56.400 -0.011 0.000 0.748 21 E CB 1.680 31.374 29.700 -0.010 0.000 1.140 21 E HN 0.246 8.598 8.360 -0.013 0.000 0.417 22 A N 4.926 127.738 122.820 -0.013 0.000 2.322 22 A HA 0.791 nan 4.320 nan 0.000 0.327 22 A C -2.392 175.183 177.584 -0.014 0.000 1.134 22 A CA -2.176 49.853 52.037 -0.013 0.000 0.831 22 A CB 3.115 22.108 19.000 -0.013 0.000 1.288 22 A HN 0.607 8.749 8.150 -0.013 0.000 0.472 23 L N -0.462 120.753 121.223 -0.014 0.000 2.265 23 L HA 0.626 nan 4.340 nan 0.000 0.289 23 L C -1.377 175.482 176.870 -0.018 0.000 1.033 23 L CA -1.580 53.251 54.840 -0.016 0.000 0.814 23 L CB 2.029 44.078 42.059 -0.016 0.000 1.203 23 L HN 0.718 8.830 8.230 -0.014 0.110 0.423 24 L N 8.566 129.777 121.223 -0.021 0.000 2.638 24 L HA -0.056 nan 4.340 nan 0.000 0.273 24 L C -0.861 175.994 176.870 -0.025 0.000 1.147 24 L CA 0.774 55.601 54.840 -0.023 0.000 0.941 24 L CB -1.301 40.742 42.059 -0.027 0.000 1.251 24 L HN 0.472 8.689 8.230 -0.021 0.000 0.479 25 D N 6.333 126.720 120.400 -0.022 0.000 2.344 25 D HA 0.208 nan 4.640 nan 0.000 0.239 25 D C -0.272 176.013 176.300 -0.025 0.000 1.064 25 D CA -0.760 53.224 54.000 -0.026 0.000 0.829 25 D CB 2.777 43.562 40.800 -0.025 0.000 1.129 25 D HN 0.604 8.846 8.370 -0.019 0.117 0.506 26 T N 5.612 120.147 114.554 -0.032 0.000 3.054 26 T HA 0.122 nan 4.350 nan 0.000 0.259 26 T C 0.318 175.000 174.700 -0.029 0.000 1.092 26 T CA 1.083 63.166 62.100 -0.030 0.000 1.121 26 T CB 0.360 69.204 68.868 -0.040 0.000 0.912 26 T HN 0.478 8.696 8.240 -0.038 0.000 0.489 27 G N 0.324 109.104 108.800 -0.034 0.000 3.702 27 G HA2 0.265 nan 3.960 nan 0.000 0.288 27 G HA3 0.265 nan 3.960 nan 0.000 0.288 27 G C -2.080 172.801 174.900 -0.032 0.000 1.193 27 G CA -0.681 44.398 45.100 -0.034 0.000 0.952 27 G HN -0.364 8.138 8.290 -0.036 -0.234 0.544 28 A N 0.370 123.175 122.820 -0.025 0.000 2.335 28 A HA 0.362 nan 4.320 nan 0.000 0.304 28 A C -1.024 176.552 177.584 -0.013 0.000 1.118 28 A CA -1.095 50.928 52.037 -0.023 0.000 0.757 28 A CB 1.793 20.781 19.000 -0.020 0.000 1.188 28 A HN -0.848 7.223 8.150 -0.021 0.066 0.460 29 D N 3.669 124.062 120.400 -0.011 0.000 2.149 29 D HA -0.210 nan 4.640 nan 0.000 0.201 29 D C -0.283 176.021 176.300 0.006 0.000 0.972 29 D CA 2.100 56.099 54.000 -0.001 0.000 0.835 29 D CB 0.249 41.050 40.800 0.001 0.000 0.966 29 D HN 0.520 8.879 8.370 -0.018 0.000 0.476 30 D N -4.083 116.320 120.400 0.006 0.000 2.392 30 D HA 0.193 nan 4.640 nan 0.000 0.246 30 D C -0.654 175.654 176.300 0.012 0.000 1.013 30 D CA -0.913 53.096 54.000 0.015 0.000 0.993 30 D CB 2.439 43.252 40.800 0.022 0.000 1.219 30 D HN -0.586 7.783 8.370 -0.001 0.000 0.538 31 T N 2.068 116.634 114.554 0.021 0.000 2.743 31 T HA 0.195 nan 4.350 nan 0.000 0.292 31 T C -1.757 172.957 174.700 0.022 0.000 0.972 31 T CA -0.051 62.059 62.100 0.017 0.000 0.967 31 T CB 0.478 69.358 68.868 0.021 0.000 0.926 31 T HN 0.505 8.762 8.240 0.028 0.000 0.459 32 V N 8.313 128.235 119.914 0.012 0.000 2.357 32 V HA 0.897 nan 4.120 nan 0.000 0.284 32 V C -2.166 173.932 176.094 0.007 0.000 1.018 32 V CA -2.053 60.256 62.300 0.015 0.000 0.841 32 V CB 1.809 33.639 31.823 0.010 0.000 0.991 32 V HN 0.002 8.194 8.190 0.004 0.000 0.437 33 I N 10.055 130.631 120.570 0.010 0.000 2.392 33 I HA 0.479 nan 4.170 nan 0.000 0.295 33 I C -1.426 174.684 176.117 -0.012 0.000 0.985 33 I CA -2.551 58.745 61.300 -0.007 0.000 1.221 33 I CB 3.272 41.261 38.000 -0.019 0.000 1.366 33 I HN 1.117 9.235 8.210 0.024 0.107 0.467 34 E N 7.179 127.367 120.200 -0.019 0.000 2.437 34 E HA -0.294 nan 4.350 nan 0.000 0.263 34 E C -0.772 175.809 176.600 -0.030 0.000 1.030 34 E CA 0.813 57.200 56.400 -0.022 0.000 0.934 34 E CB 0.627 30.314 29.700 -0.022 0.000 0.943 34 E HN -0.364 8.194 8.360 -0.020 -0.210 0.444 35 E N 3.550 123.732 120.200 -0.030 0.000 2.708 35 E HA -0.286 nan 4.350 nan 0.000 0.260 35 E C -1.266 175.304 176.600 -0.051 0.000 0.937 35 E CA 1.680 58.056 56.400 -0.040 0.000 0.953 35 E CB 0.072 29.749 29.700 -0.039 0.000 0.915 35 E HN 0.262 8.607 8.360 -0.025 0.000 0.487 36 M N -0.865 118.693 119.600 -0.069 0.000 2.323 36 M HA 0.170 nan 4.480 nan 0.000 0.278 36 M C -1.331 174.904 176.300 -0.108 0.000 1.069 36 M CA -1.380 53.871 55.300 -0.081 0.000 0.950 36 M CB 2.517 35.063 32.600 -0.089 0.000 1.879 36 M HN -0.660 7.586 8.290 -0.073 0.000 0.491 37 S N 3.307 118.958 115.700 -0.082 0.000 3.829 37 S HA 0.079 nan 4.470 nan 0.000 0.250 37 S C -0.591 173.950 174.600 -0.099 0.000 1.263 37 S CA -0.003 58.154 58.200 -0.072 0.000 0.955 37 S CB -1.238 61.943 63.200 -0.032 0.000 1.611 37 S HN 0.509 8.782 8.310 -0.062 0.000 0.483 38 L N 4.830 125.924 121.223 -0.215 0.000 2.410 38 L HA 0.161 nan 4.340 nan 0.000 0.273 38 L C -0.606 176.200 176.870 -0.107 0.000 1.144 38 L CA -1.849 52.830 54.840 -0.268 0.000 0.863 38 L CB -0.446 41.224 42.059 -0.648 0.000 1.140 38 L HN -0.347 7.666 8.230 -0.293 0.041 0.463 39 P HA 0.119 nan 4.420 nan 0.000 0.273 39 P C -0.492 176.885 177.300 0.129 0.000 1.250 39 P CA -0.029 63.107 63.100 0.061 0.000 0.793 39 P CB 0.649 32.372 31.700 0.038 0.000 1.011 40 G N -1.322 107.591 108.800 0.189 0.000 2.354 40 G HA2 -0.160 nan 3.960 nan 0.000 0.582 40 G HA3 -0.160 nan 3.960 nan 0.000 0.582 40 G C -1.464 173.620 174.900 0.307 0.000 1.316 40 G CA -0.728 44.512 45.100 0.234 0.000 0.995 40 G HN -0.057 8.334 8.290 0.168 0.000 0.573 41 R N -0.228 120.419 120.500 0.245 0.000 2.553 41 R HA 0.458 nan 4.340 nan 0.000 0.263 41 R C -0.706 175.747 176.300 0.254 0.000 1.066 41 R CA -0.806 55.407 56.100 0.188 0.000 1.135 41 R CB 1.195 31.529 30.300 0.057 0.000 1.148 41 R HN 0.261 8.654 8.270 0.205 0.000 0.558 42 W N -2.901 118.327 121.300 -0.120 0.000 2.895 42 W HA 0.316 nan 4.660 nan 0.000 0.377 42 W C -2.436 173.971 176.519 -0.186 0.000 1.191 42 W CA -0.741 56.435 57.345 -0.282 0.000 1.179 42 W CB 1.466 30.598 29.460 -0.547 0.000 1.469 42 W HN -0.075 7.995 8.180 -0.184 0.000 0.577 43 K N -3.172 117.342 120.400 0.191 0.000 2.532 43 K HA 0.511 nan 4.320 nan 0.000 0.265 43 K C -2.800 173.971 176.600 0.285 0.000 0.948 43 K CA -2.870 53.423 56.287 0.010 0.000 0.842 43 K CB 1.493 33.957 32.500 -0.059 0.000 1.392 43 K HN -0.190 8.225 8.250 0.276 0.000 0.436 44 P HA 0.256 nan 4.420 nan 0.000 0.276 44 P C -1.425 175.950 177.300 0.124 0.000 1.230 44 P CA -0.278 62.969 63.100 0.245 0.000 0.776 44 P CB 0.300 32.095 31.700 0.159 0.000 0.888 45 K N 3.525 123.995 120.400 0.116 0.000 2.562 45 K HA 0.218 nan 4.320 nan 0.000 0.267 45 K C -2.154 174.504 176.600 0.097 0.000 0.938 45 K CA -0.622 55.717 56.287 0.087 0.000 0.840 45 K CB 3.764 36.311 32.500 0.078 0.000 1.390 45 K HN 0.865 9.193 8.250 0.131 0.000 0.428 46 M N 3.055 122.723 119.600 0.113 0.000 2.268 46 M HA 0.633 nan 4.480 nan 0.000 0.344 46 M C -0.599 175.866 176.300 0.275 0.000 1.106 46 M CA -1.288 54.122 55.300 0.185 0.000 1.010 46 M CB 0.945 33.635 32.600 0.150 0.000 1.649 46 M HN 0.174 8.524 8.290 0.100 0.000 0.443 47 I N -1.972 118.743 120.570 0.243 0.000 2.569 47 I HA 0.536 nan 4.170 nan 0.000 0.296 47 I C -1.989 174.050 176.117 -0.130 0.000 1.028 47 I CA -1.903 59.461 61.300 0.107 0.000 1.082 47 I CB 3.125 41.145 38.000 0.034 0.000 1.264 47 I HN 0.889 9.225 8.210 0.209 0.000 0.429 48 G N 1.373 109.844 108.800 -0.549 0.000 3.016 48 G HA2 0.767 nan 3.960 nan 0.000 0.270 48 G HA3 0.767 nan 3.960 nan 0.000 0.270 48 G C -1.313 173.288 174.900 -0.497 0.000 1.352 48 G CA -1.701 42.786 45.100 -1.021 0.000 1.060 48 G HN 0.138 8.201 8.290 -0.379 0.000 0.538 49 G N -2.315 106.238 108.800 -0.411 0.000 2.435 49 G HA2 0.144 nan 3.960 nan 0.000 0.296 49 G HA3 0.144 nan 3.960 nan 0.000 0.296 49 G C -1.052 173.753 174.900 -0.159 0.000 1.240 49 G CA -0.381 44.589 45.100 -0.217 0.000 0.872 49 G HN -0.551 7.449 8.290 -0.483 0.000 0.480 50 I N 1.863 122.373 120.570 -0.099 0.000 2.517 50 I HA -0.166 nan 4.170 nan 0.000 0.285 50 I C 0.274 176.357 176.117 -0.057 0.000 1.106 50 I CA 1.900 63.160 61.300 -0.066 0.000 1.402 50 I CB -0.644 37.327 38.000 -0.048 0.000 1.399 50 I HN 0.329 8.485 8.210 -0.091 0.000 0.535 51 G N 6.626 115.401 108.800 -0.041 0.000 2.259 51 G HA2 -0.214 nan 3.960 nan 0.000 0.217 51 G HA3 -0.214 nan 3.960 nan 0.000 0.217 51 G C -0.987 173.912 174.900 -0.003 0.000 1.001 51 G CA -0.728 44.361 45.100 -0.018 0.000 0.627 51 G HN 0.660 8.928 8.290 -0.037 0.000 0.501 52 G N -0.515 108.262 108.800 -0.039 0.000 2.302 52 G HA2 -0.107 nan 3.960 nan 0.000 0.276 52 G HA3 -0.107 nan 3.960 nan 0.000 0.276 52 G C -2.606 172.240 174.900 -0.091 0.000 1.316 52 G CA -0.521 44.599 45.100 0.033 0.000 0.988 52 G HN -0.728 7.447 8.290 -0.104 0.053 0.479 53 F N -0.055 119.897 119.950 0.004 0.000 2.483 53 F HA 0.697 nan 4.527 nan 0.000 0.329 53 F C -0.043 175.761 175.800 0.006 0.000 1.064 53 F CA -1.535 56.468 58.000 0.006 0.000 0.986 53 F CB 2.983 41.987 39.000 0.007 0.000 1.218 53 F HN -0.218 8.343 8.300 0.435 0.000 0.484 54 I N -3.753 116.922 120.570 0.175 0.000 2.934 54 I HA 0.535 nan 4.170 nan 0.000 0.306 54 I C -2.010 174.177 176.117 0.117 0.000 1.110 54 I CA -1.831 59.535 61.300 0.109 0.000 1.019 54 I CB 4.149 42.179 38.000 0.049 0.000 1.227 54 I HN 0.975 9.180 8.210 0.160 0.102 0.434 55 K N 3.460 123.909 120.400 0.082 0.000 2.156 55 K HA 0.646 nan 4.320 nan 0.000 0.271 55 K C -1.559 175.069 176.600 0.047 0.000 0.995 55 K CA -0.362 55.969 56.287 0.074 0.000 0.890 55 K CB 1.382 33.920 32.500 0.063 0.000 1.073 55 K HN -0.134 8.155 8.250 0.065 0.000 0.454 56 V N -0.946 118.998 119.914 0.049 0.000 3.181 56 V HA 0.696 nan 4.120 nan 0.000 0.308 56 V C -2.332 173.767 176.094 0.008 0.000 1.214 56 V CA -2.862 59.447 62.300 0.014 0.000 1.053 56 V CB 4.451 36.291 31.823 0.029 0.000 1.069 56 V HN 1.099 9.227 8.190 0.071 0.105 0.441 57 R N -1.581 118.867 120.500 -0.087 0.000 2.407 57 R HA 0.562 nan 4.340 nan 0.000 0.303 57 R C -1.334 174.881 176.300 -0.142 0.000 0.981 57 R CA -1.561 54.454 56.100 -0.142 0.000 0.905 57 R CB 2.092 31.968 30.300 -0.707 0.000 1.099 57 R HN -0.062 8.147 8.270 -0.102 0.000 0.459 58 Q N 2.877 122.640 119.800 -0.062 0.000 2.261 58 Q HA 0.282 nan 4.340 nan 0.000 0.252 58 Q C -1.087 174.818 176.000 -0.159 0.000 0.915 58 Q CA -0.501 55.276 55.803 -0.043 0.000 0.915 58 Q CB 2.269 31.024 28.738 0.028 0.000 1.204 58 Q HN 0.611 8.806 8.270 0.064 0.114 0.421 59 Y N 5.676 126.022 120.300 0.077 0.000 2.364 59 Y HA 0.192 nan 4.550 nan 0.000 0.340 59 Y C -1.347 174.587 175.900 0.057 0.000 0.975 59 Y CA -0.982 57.162 58.100 0.075 0.000 1.089 59 Y CB 2.890 41.375 38.460 0.042 0.000 1.192 59 Y HN 0.561 8.983 8.280 0.237 0.000 0.454 60 D N 1.945 122.468 120.400 0.205 0.000 2.228 60 D HA 0.148 nan 4.640 nan 0.000 0.247 60 D C -0.992 175.375 176.300 0.112 0.000 0.995 60 D CA -0.729 53.346 54.000 0.126 0.000 0.903 60 D CB 1.612 42.465 40.800 0.088 0.000 1.205 60 D HN 0.053 8.559 8.370 0.227 0.000 0.459 61 Q N -2.864 116.983 119.800 0.077 0.000 2.481 61 Q HA -0.365 nan 4.340 nan 0.000 0.272 61 Q C -0.551 175.479 176.000 0.050 0.000 1.157 61 Q CA 1.023 56.861 55.803 0.058 0.000 0.935 61 Q CB -0.883 27.887 28.738 0.053 0.000 1.338 61 Q HN 0.407 8.657 8.270 0.069 0.062 0.494 62 I N -0.315 120.285 120.570 0.050 0.000 2.474 62 I HA -0.014 nan 4.170 nan 0.000 0.287 62 I C -0.583 175.541 176.117 0.013 0.000 1.048 62 I CA -2.178 59.135 61.300 0.022 0.000 1.383 62 I CB 0.420 38.423 38.000 0.005 0.000 1.412 62 I HN 0.139 8.272 8.210 0.063 0.116 0.531 63 I N 5.900 126.471 120.570 0.002 0.000 2.365 63 I HA 0.295 nan 4.170 nan 0.000 0.291 63 I C -1.350 174.765 176.117 -0.003 0.000 1.004 63 I CA -2.021 59.281 61.300 0.004 0.000 1.311 63 I CB -0.645 37.356 38.000 0.003 0.000 1.401 63 I HN 0.326 8.534 8.210 -0.004 0.000 0.491 64 I N 5.609 126.182 120.570 0.004 0.000 2.498 64 I HA 0.284 nan 4.170 nan 0.000 0.290 64 I C -1.988 174.138 176.117 0.015 0.000 1.032 64 I CA -0.910 60.392 61.300 0.003 0.000 1.073 64 I CB 3.465 41.468 38.000 0.005 0.000 1.251 64 I HN -0.319 7.898 8.210 0.011 0.000 0.426 65 E N 7.256 127.466 120.200 0.017 0.000 2.751 65 E HA 0.290 nan 4.350 nan 0.000 0.219 65 E C -1.011 175.612 176.600 0.039 0.000 1.060 65 E CA -1.851 54.568 56.400 0.032 0.000 0.893 65 E CB 1.493 31.208 29.700 0.026 0.000 1.300 65 E HN -0.046 8.319 8.360 0.008 0.000 0.433 66 I N 2.919 123.515 120.570 0.042 0.000 2.818 66 I HA -0.222 nan 4.170 nan 0.000 0.285 66 I C -0.083 176.050 176.117 0.028 0.000 1.160 66 I CA 0.655 61.970 61.300 0.025 0.000 1.370 66 I CB -0.319 37.688 38.000 0.012 0.000 1.440 66 I HN -0.158 8.079 8.210 0.046 0.000 0.555 67 C N 7.430 126.738 119.300 0.014 0.000 2.749 67 C HA -0.380 nan 4.460 nan 0.000 0.241 67 C C 0.988 176.035 174.990 0.095 0.000 1.269 67 C CA -0.271 58.756 59.018 0.016 0.000 2.527 67 C CB -3.423 24.296 27.740 -0.034 0.000 1.569 67 C HN 0.668 8.904 8.230 0.009 0.000 0.405 68 G N 2.064 110.935 108.800 0.118 0.000 2.186 68 G HA2 -0.477 nan 3.960 nan 0.000 0.266 68 G HA3 -0.477 nan 3.960 nan 0.000 0.266 68 G C -1.178 173.853 174.900 0.218 0.000 0.982 68 G CA 0.601 45.798 45.100 0.161 0.000 0.670 68 G HN 0.385 8.908 8.290 0.073 -0.190 0.533 69 H N 1.868 120.939 119.070 0.001 0.000 2.718 69 H HA 0.100 nan 4.556 nan 0.000 0.295 69 H C -1.991 173.337 175.328 0.001 0.000 1.051 69 H CA -1.532 54.518 56.048 0.002 0.000 1.260 69 H CB 1.147 30.911 29.762 0.003 0.000 1.403 69 H HN -0.491 7.772 8.280 0.283 0.186 0.488 70 K N 2.633 123.062 120.400 0.049 0.000 2.234 70 K HA 0.218 nan 4.320 nan 0.000 0.282 70 K C -1.438 175.179 176.600 0.030 0.000 1.039 70 K CA -0.667 55.641 56.287 0.035 0.000 0.928 70 K CB 0.473 32.981 32.500 0.013 0.000 1.039 70 K HN 0.079 8.325 8.250 -0.006 0.000 0.470 71 A N 5.197 128.038 122.820 0.035 0.000 2.347 71 A HA 0.717 nan 4.320 nan 0.000 0.301 71 A C -2.293 175.305 177.584 0.022 0.000 1.163 71 A CA -1.784 50.270 52.037 0.030 0.000 0.860 71 A CB 3.388 22.410 19.000 0.037 0.000 1.367 71 A HN 0.852 9.024 8.150 0.036 0.000 0.461 72 I N -3.866 116.717 120.570 0.022 0.000 2.710 72 I HA 0.432 nan 4.170 nan 0.000 0.290 72 I C -1.719 174.414 176.117 0.027 0.000 1.318 72 I CA -0.631 60.682 61.300 0.022 0.000 1.045 72 I CB 2.396 40.407 38.000 0.019 0.000 1.307 72 I HN -0.439 7.995 8.210 0.023 -0.210 0.424 73 G N 5.513 114.333 108.800 0.033 0.000 2.393 73 G HA2 0.058 nan 3.960 nan 0.000 0.264 73 G HA3 0.058 nan 3.960 nan 0.000 0.264 73 G C -2.867 172.067 174.900 0.055 0.000 1.221 73 G CA 0.750 45.874 45.100 0.040 0.000 0.912 73 G HN 0.293 8.499 8.290 0.033 0.104 0.483 74 T N 2.828 117.417 114.554 0.058 0.000 2.767 74 T HA 0.540 nan 4.350 nan 0.000 0.284 74 T C -1.125 173.624 174.700 0.081 0.000 0.973 74 T CA 0.956 63.104 62.100 0.080 0.000 0.996 74 T CB 0.642 69.552 68.868 0.070 0.000 0.927 74 T HN 0.175 8.444 8.240 0.048 0.000 0.456 75 V N 7.513 127.498 119.914 0.117 0.000 2.531 75 V HA 0.684 nan 4.120 nan 0.000 0.301 75 V C -1.239 174.956 176.094 0.168 0.000 1.034 75 V CA -1.064 61.300 62.300 0.106 0.000 0.865 75 V CB 2.472 34.334 31.823 0.065 0.000 0.995 75 V HN 0.782 8.961 8.190 0.163 0.109 0.424 76 L N 6.959 128.251 121.223 0.115 0.000 2.292 76 L HA 0.604 nan 4.340 nan 0.000 0.284 76 L C -1.225 175.710 176.870 0.109 0.000 1.065 76 L CA -0.581 54.328 54.840 0.116 0.000 0.806 76 L CB 0.981 43.081 42.059 0.068 0.000 1.175 76 L HN 0.980 9.152 8.230 0.078 0.104 0.431 77 V N 2.529 122.528 119.914 0.141 0.000 2.384 77 V HA 0.715 nan 4.120 nan 0.000 0.287 77 V C -0.901 175.204 176.094 0.018 0.000 1.020 77 V CA -1.455 60.904 62.300 0.098 0.000 0.850 77 V CB 0.565 32.525 31.823 0.229 0.000 0.987 77 V HN 0.029 8.307 8.190 0.147 0.000 0.436 78 G N 4.565 113.366 108.800 0.000 0.000 2.451 78 G HA2 0.412 nan 3.960 nan 0.000 0.292 78 G HA3 0.412 nan 3.960 nan 0.000 0.292 78 G C -3.365 171.529 174.900 -0.011 0.000 1.427 78 G CA 0.318 45.409 45.100 -0.014 0.000 0.792 78 G HN 0.451 8.743 8.290 0.003 0.000 0.498 79 P HA -0.025 nan 4.420 nan 0.000 0.238 79 P C -1.343 175.954 177.300 -0.005 0.000 1.649 79 P CA 0.136 63.231 63.100 -0.008 0.000 0.960 79 P CB -1.699 29.998 31.700 -0.004 0.000 1.911 80 T N 2.926 117.476 114.554 -0.007 0.000 2.845 80 T HA 0.164 nan 4.350 nan 0.000 0.288 80 T C -0.552 174.142 174.700 -0.010 0.000 0.980 80 T CA -2.763 59.331 62.100 -0.009 0.000 1.071 80 T CB 0.684 69.547 68.868 -0.009 0.000 0.941 80 T HN 0.054 8.231 8.240 -0.009 0.057 0.487 81 P HA -0.080 nan 4.420 nan 0.000 0.219 81 P C -1.106 176.187 177.300 -0.012 0.000 1.146 81 P CA 0.729 63.823 63.100 -0.011 0.000 0.808 81 P CB 0.285 31.978 31.700 -0.011 0.000 0.779 82 V N -1.647 118.260 119.914 -0.013 0.000 2.808 82 V HA 0.095 nan 4.120 nan 0.000 0.308 82 V C -1.204 174.883 176.094 -0.013 0.000 1.099 82 V CA -1.750 60.543 62.300 -0.013 0.000 0.920 82 V CB 2.422 34.237 31.823 -0.014 0.000 1.014 82 V HN -0.854 7.298 8.190 -0.014 0.030 0.425 83 N N 2.844 121.536 118.700 -0.013 0.000 2.452 83 N HA 0.051 nan 4.740 nan 0.000 0.266 83 N C -0.996 174.507 175.510 -0.012 0.000 1.209 83 N CA 0.552 53.595 53.050 -0.013 0.000 0.929 83 N CB 0.185 38.663 38.487 -0.015 0.000 1.063 83 N HN 0.424 8.796 8.380 -0.013 0.000 0.472 84 I N 4.791 125.354 120.570 -0.011 0.000 2.362 84 I HA 0.331 nan 4.170 nan 0.000 0.289 84 I C -0.797 175.315 176.117 -0.008 0.000 0.994 84 I CA -0.873 60.420 61.300 -0.011 0.000 1.158 84 I CB 1.599 39.591 38.000 -0.014 0.000 1.315 84 I HN 0.439 8.644 8.210 -0.009 0.000 0.451 85 I N 8.637 129.202 120.570 -0.010 0.000 2.297 85 I HA 0.229 nan 4.170 nan 0.000 0.291 85 I C -0.775 175.338 176.117 -0.007 0.000 1.033 85 I CA -2.502 58.794 61.300 -0.006 0.000 1.253 85 I CB -0.889 37.107 38.000 -0.007 0.000 1.396 85 I HN 0.963 9.050 8.210 -0.013 0.115 0.476 86 G N 4.871 113.670 108.800 -0.002 0.000 2.511 86 G HA2 0.498 nan 3.960 nan 0.000 0.316 86 G HA3 0.498 nan 3.960 nan 0.000 0.316 86 G C 0.730 175.632 174.900 0.003 0.000 1.210 86 G CA -1.666 43.433 45.100 -0.002 0.000 0.969 86 G HN -0.244 8.047 8.290 0.002 0.000 0.492 87 R N 0.025 120.526 120.500 0.002 0.000 2.261 87 R HA -0.481 nan 4.340 nan 0.000 0.236 87 R C 2.128 178.435 176.300 0.012 0.000 1.141 87 R CA 3.638 59.742 56.100 0.006 0.000 1.001 87 R CB -0.313 29.990 30.300 0.005 0.000 0.866 87 R HN 0.308 8.577 8.270 -0.002 0.000 0.468 88 N N -1.973 116.736 118.700 0.015 0.000 2.515 88 N HA -0.166 nan 4.740 nan 0.000 0.185 88 N C 0.579 176.102 175.510 0.021 0.000 1.109 88 N CA 2.107 55.169 53.050 0.019 0.000 0.903 88 N CB -0.561 37.939 38.487 0.023 0.000 0.969 88 N HN -0.346 7.981 8.380 0.013 0.061 0.450 89 L N -2.584 118.651 121.223 0.020 0.000 2.766 89 L HA 0.182 nan 4.340 nan 0.000 0.241 89 L C 0.649 177.534 176.870 0.025 0.000 1.080 89 L CA 0.796 55.650 54.840 0.023 0.000 0.909 89 L CB 2.039 44.111 42.059 0.021 0.000 1.277 89 L HN -0.282 7.788 8.230 0.016 0.171 0.510 90 L N -1.131 120.103 121.223 0.018 0.000 2.131 90 L HA -0.428 nan 4.340 nan 0.000 0.210 90 L C 1.460 178.345 176.870 0.025 0.000 1.092 90 L CA 3.603 58.453 54.840 0.017 0.000 0.759 90 L CB -0.511 41.552 42.059 0.007 0.000 0.903 90 L HN -0.274 7.893 8.230 0.014 0.071 0.435 91 T N -3.998 110.570 114.554 0.023 0.000 2.915 91 T HA -0.264 nan 4.350 nan 0.000 0.269 91 T C 2.642 177.361 174.700 0.030 0.000 1.071 91 T CA 3.304 65.419 62.100 0.025 0.000 1.132 91 T CB -0.536 68.344 68.868 0.020 0.000 0.878 91 T HN -0.385 7.856 8.240 0.020 0.011 0.479 92 Q N 0.917 120.737 119.800 0.033 0.000 2.378 92 Q HA -0.079 nan 4.340 nan 0.000 0.205 92 Q C 0.785 176.815 176.000 0.051 0.000 0.954 92 Q CA 1.982 57.806 55.803 0.035 0.000 0.901 92 Q CB 0.011 28.768 28.738 0.032 0.000 0.981 92 Q HN -0.177 7.960 8.270 0.031 0.152 0.483 93 I N -9.095 111.521 120.570 0.077 0.000 4.025 93 I HA 0.370 nan 4.170 nan 0.000 0.336 93 I C -0.345 175.860 176.117 0.146 0.000 1.390 93 I CA -1.133 60.258 61.300 0.152 0.000 1.099 93 I CB 0.566 38.683 38.000 0.194 0.000 1.049 93 I HN -0.801 7.410 8.210 0.065 0.038 0.394 94 G N 0.642 109.489 108.800 0.079 0.000 2.351 94 G HA2 -0.481 nan 3.960 nan 0.000 0.297 94 G HA3 -0.481 nan 3.960 nan 0.000 0.297 94 G C -0.782 174.150 174.900 0.054 0.000 1.054 94 G CA 0.363 45.499 45.100 0.060 0.000 1.123 94 G HN -0.576 7.553 8.290 0.061 0.198 0.512 95 C N -0.315 119.008 119.300 0.038 0.000 2.307 95 C HA 0.360 nan 4.460 nan 0.000 0.340 95 C C 0.208 175.209 174.990 0.020 0.000 1.275 95 C CA 0.187 59.217 59.018 0.021 0.000 1.811 95 C CB -0.251 27.493 27.740 0.007 0.000 2.372 95 C HN -0.175 8.077 8.230 0.037 0.000 0.531 96 T N 5.383 119.949 114.554 0.020 0.000 2.926 96 T HA 0.293 nan 4.350 nan 0.000 0.289 96 T C -1.595 173.120 174.700 0.026 0.000 1.054 96 T CA -1.198 60.918 62.100 0.026 0.000 1.015 96 T CB 1.580 70.466 68.868 0.031 0.000 1.167 96 T HN 0.325 8.576 8.240 0.017 0.000 0.526 97 L N 1.484 122.734 121.223 0.044 0.000 2.343 97 L HA 0.402 nan 4.340 nan 0.000 0.278 97 L C -1.144 175.800 176.870 0.124 0.000 0.996 97 L CA -0.173 54.695 54.840 0.048 0.000 0.831 97 L CB 2.094 44.166 42.059 0.020 0.000 1.232 97 L HN 0.194 8.458 8.230 0.056 0.000 0.413 98 N N 5.210 123.984 118.700 0.124 0.000 2.354 98 N HA 0.405 nan 4.740 nan 0.000 0.287 98 N C -1.276 174.402 175.510 0.280 0.000 1.016 98 N CA -0.372 52.794 53.050 0.194 0.000 0.871 98 N CB 1.599 40.138 38.487 0.086 0.000 1.299 98 N HN 0.254 8.675 8.380 0.068 0.000 0.482 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 8.628 8.300 0.546 0.000 0.574