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 2aid_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 Q N 0.664 120.474 119.800 0.017 0.000 2.331 2 Q HA 0.691 4.327 4.340 -1.174 0.000 0.267 2 Q C -1.233 174.781 176.000 0.024 0.000 1.006 2 Q CA -0.646 55.169 55.803 0.021 0.000 0.818 2 Q CB 1.175 29.932 28.738 0.033 0.000 1.276 2 Q HN 0.391 nan 8.270 nan 0.000 0.450 3 I N 4.193 124.772 120.570 0.016 0.000 2.382 3 I HA 0.277 3.742 4.170 -1.174 0.000 0.286 3 I C 0.378 176.506 176.117 0.018 0.000 1.002 3 I CA -0.744 60.566 61.300 0.018 0.000 1.135 3 I CB 1.763 39.761 38.000 -0.002 0.000 1.288 3 I HN 0.728 nan 8.210 nan 0.000 0.448 4 T N 3.638 118.224 114.554 0.052 0.000 2.816 4 T HA 0.505 4.150 4.350 -1.174 0.000 0.282 4 T C 0.356 175.027 174.700 -0.049 0.000 0.993 4 T CA -0.562 61.558 62.100 0.034 0.000 0.994 4 T CB 1.444 70.445 68.868 0.221 0.000 1.025 4 T HN 0.484 nan 8.240 nan 0.000 0.529 5 L N -0.099 120.964 121.223 -0.266 0.000 3.202 5 L HA 0.344 3.980 4.340 -1.174 0.000 0.278 5 L C 0.591 177.294 176.870 -0.279 0.000 1.268 5 L CA -0.573 54.122 54.840 -0.241 0.000 1.034 5 L CB -0.105 41.793 42.059 -0.267 0.000 1.407 5 L HN 0.766 nan 8.230 nan 0.000 0.581 6 W N 0.683 121.976 121.300 -0.011 0.000 2.678 6 W HA 0.068 4.024 4.660 -1.173 0.000 0.256 6 W C 0.809 177.321 176.519 -0.010 0.000 1.280 6 W CA -0.104 57.235 57.345 -0.011 0.000 1.345 6 W CB 0.038 29.493 29.460 -0.009 0.000 1.118 6 W HN -0.034 nan 8.180 nan 0.000 0.629 7 K N -0.050 120.441 120.400 0.151 0.000 2.340 7 K HA 0.429 4.045 4.320 -1.174 0.000 0.244 7 K C -0.006 176.614 176.600 0.033 0.000 0.973 7 K CA -1.069 55.270 56.287 0.087 0.000 0.828 7 K CB 1.633 34.184 32.500 0.086 0.000 1.226 7 K HN -0.312 nan 8.250 nan 0.000 0.437 8 R N 2.099 122.610 120.500 0.018 0.000 2.570 8 R HA 0.042 3.677 4.340 -1.174 0.000 0.277 8 R C -1.941 174.358 176.300 -0.001 0.000 1.039 8 R CA -1.056 55.044 56.100 -0.001 0.000 1.065 8 R CB -0.044 30.255 30.300 -0.001 0.000 0.964 8 R HN 0.349 nan 8.270 nan 0.000 0.428 9 P HA 0.049 nan 4.420 nan 0.000 0.231 9 P C -0.951 176.343 177.300 -0.010 0.000 1.811 9 P CA -0.199 62.895 63.100 -0.011 0.000 1.051 9 P CB 0.238 31.924 31.700 -0.022 0.000 1.951 10 L N 3.429 124.650 121.223 -0.003 0.000 2.292 10 L HA 0.403 4.038 4.340 -1.174 0.000 0.284 10 L C -0.072 176.797 176.870 -0.002 0.000 1.065 10 L CA -0.338 54.500 54.840 -0.003 0.000 0.806 10 L CB 1.587 43.646 42.059 0.001 0.000 1.175 10 L HN 0.021 nan 8.230 nan 0.000 0.431 11 V N 2.995 122.906 119.914 -0.004 0.000 2.962 11 V HA 0.527 3.942 4.120 -1.174 0.000 0.313 11 V C -0.306 175.788 176.094 -0.001 0.000 1.099 11 V CA -0.592 61.706 62.300 -0.004 0.000 0.971 11 V CB 2.876 34.692 31.823 -0.013 0.000 1.028 11 V HN 0.818 nan 8.190 nan 0.000 0.430 12 T N 5.886 120.442 114.554 0.003 0.000 2.817 12 T HA 0.576 4.222 4.350 -1.174 0.000 0.293 12 T C -0.189 174.515 174.700 0.007 0.000 0.964 12 T CA 0.119 62.222 62.100 0.005 0.000 1.085 12 T CB 0.326 69.198 68.868 0.007 0.000 0.921 12 T HN 0.610 nan 8.240 nan 0.000 0.502 13 I N 0.350 120.922 120.570 0.004 0.000 2.910 13 I HA 0.826 4.291 4.170 -1.174 0.000 0.310 13 I C -0.387 175.732 176.117 0.004 0.000 1.043 13 I CA -1.506 59.798 61.300 0.007 0.000 1.053 13 I CB 2.109 40.111 38.000 0.003 0.000 1.242 13 I HN 0.389 nan 8.210 nan 0.000 0.452 14 R N 4.044 124.547 120.500 0.006 0.000 2.561 14 R HA 0.777 4.412 4.340 -1.174 0.000 0.297 14 R C -1.785 174.513 176.300 -0.004 0.000 0.969 14 R CA -0.685 55.415 56.100 0.000 0.000 0.879 14 R CB 2.009 32.311 30.300 0.003 0.000 1.178 14 R HN 0.903 nan 8.270 nan 0.000 0.445 15 I N 2.993 123.555 120.570 -0.013 0.000 2.644 15 I HA 0.377 3.843 4.170 -1.174 0.000 0.291 15 I C 0.317 176.415 176.117 -0.031 0.000 1.180 15 I CA 0.068 61.355 61.300 -0.022 0.000 1.040 15 I CB 2.022 40.005 38.000 -0.028 0.000 1.255 15 I HN 0.880 nan 8.210 nan 0.000 0.422 16 G N 4.563 113.343 108.800 -0.034 0.000 2.225 16 G HA2 -0.181 3.075 3.960 -1.174 0.000 0.267 16 G HA3 -0.181 3.075 3.960 -1.174 0.000 0.267 16 G C 1.040 175.925 174.900 -0.025 0.000 1.024 16 G CA 0.459 45.536 45.100 -0.037 0.000 0.784 16 G HN 2.122 nan 8.290 nan 0.000 0.507 17 G N -2.062 106.727 108.800 -0.017 0.000 2.168 17 G HA2 -0.232 3.023 3.960 -1.174 0.000 0.257 17 G HA3 -0.232 3.023 3.960 -1.174 0.000 0.257 17 G C 0.195 175.087 174.900 -0.012 0.000 0.997 17 G CA 1.055 46.148 45.100 -0.012 0.000 0.708 17 G HN 1.090 nan 8.290 nan 0.000 0.520 18 Q N -0.531 119.259 119.800 -0.016 0.000 2.282 18 Q HA 0.620 4.256 4.340 -1.174 0.000 0.260 18 Q C 0.387 176.381 176.000 -0.011 0.000 0.964 18 Q CA -0.503 55.291 55.803 -0.015 0.000 0.880 18 Q CB 1.938 30.663 28.738 -0.022 0.000 1.286 18 Q HN 0.408 nan 8.270 nan 0.000 0.445 19 L N 2.963 124.181 121.223 -0.008 0.000 2.289 19 L HA 0.488 4.123 4.340 -1.174 0.000 0.285 19 L C 0.160 177.026 176.870 -0.006 0.000 1.049 19 L CA -0.393 54.444 54.840 -0.005 0.000 0.804 19 L CB 0.711 42.769 42.059 -0.002 0.000 1.195 19 L HN 0.323 nan 8.230 nan 0.000 0.428 20 K N 2.367 122.764 120.400 -0.005 0.000 2.509 20 K HA 0.498 4.114 4.320 -1.174 0.000 0.266 20 K C -1.290 175.308 176.600 -0.003 0.000 0.987 20 K CA -0.985 55.298 56.287 -0.006 0.000 0.868 20 K CB 2.394 34.889 32.500 -0.009 0.000 1.421 20 K HN 0.283 nan 8.250 nan 0.000 0.444 21 E N 0.467 120.665 120.200 -0.003 0.000 2.216 21 E HA 0.597 4.243 4.350 -1.174 0.000 0.279 21 E C -1.442 175.156 176.600 -0.003 0.000 0.997 21 E CA -0.372 56.027 56.400 -0.002 0.000 0.817 21 E CB 1.513 31.212 29.700 -0.001 0.000 1.096 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 3.949 126.766 122.820 -0.004 0.000 2.515 22 A HA 0.545 4.160 4.320 -1.174 0.000 0.298 22 A C -1.445 176.135 177.584 -0.007 0.000 1.059 22 A CA -0.723 51.311 52.037 -0.005 0.000 0.698 22 A CB 0.997 19.994 19.000 -0.004 0.000 1.289 22 A HN 0.630 nan 8.150 nan 0.000 0.404 23 L N 1.535 122.753 121.223 -0.008 0.000 2.312 23 L HA 0.319 3.955 4.340 -1.174 0.000 0.281 23 L C -0.822 176.040 176.870 -0.013 0.000 1.070 23 L CA -0.851 53.983 54.840 -0.010 0.000 0.805 23 L CB 1.201 43.253 42.059 -0.011 0.000 1.174 23 L HN 0.639 nan 8.230 nan 0.000 0.434 24 L N 4.209 125.422 121.223 -0.017 0.000 2.325 24 L HA 0.191 3.826 4.340 -1.174 0.000 0.284 24 L C -0.203 176.654 176.870 -0.020 0.000 1.089 24 L CA 0.537 55.365 54.840 -0.020 0.000 0.836 24 L CB 0.257 42.300 42.059 -0.025 0.000 1.184 24 L HN 0.390 nan 8.230 nan 0.000 0.444 25 D N 1.418 121.808 120.400 -0.016 0.000 2.420 25 D HA 0.130 4.065 4.640 -1.174 0.000 0.255 25 D C 1.216 177.508 176.300 -0.014 0.000 1.185 25 D CA -0.071 53.919 54.000 -0.017 0.000 0.904 25 D CB 1.204 41.995 40.800 -0.014 0.000 1.102 25 D HN 0.617 nan 8.370 nan 0.000 0.534 26 T N -0.259 114.285 114.554 -0.017 0.000 2.977 26 T HA -0.050 3.595 4.350 -1.174 0.000 0.271 26 T C 1.721 176.415 174.700 -0.010 0.000 1.105 26 T CA 0.910 63.003 62.100 -0.011 0.000 1.116 26 T CB -0.021 68.841 68.868 -0.011 0.000 0.878 26 T HN 0.305 nan 8.240 nan 0.000 0.509 27 G N 0.630 109.421 108.800 -0.015 0.000 2.920 27 G HA2 0.490 3.746 3.960 -1.174 0.000 0.208 27 G HA3 0.490 3.746 3.960 -1.174 0.000 0.208 27 G C 0.426 175.320 174.900 -0.010 0.000 1.159 27 G CA 0.051 45.142 45.100 -0.015 0.000 0.784 27 G HN 0.847 nan 8.290 nan 0.000 0.535 28 A N 0.263 123.079 122.820 -0.006 0.000 2.304 28 A HA 0.552 4.168 4.320 -1.174 0.000 0.323 28 A C 0.615 178.201 177.584 0.004 0.000 1.195 28 A CA -0.522 51.514 52.037 -0.001 0.000 0.826 28 A CB 0.995 19.994 19.000 -0.001 0.000 1.184 28 A HN 0.051 nan 8.150 nan 0.000 0.496 29 D N 0.767 121.172 120.400 0.009 0.000 2.162 29 D HA -0.022 3.914 4.640 -1.174 0.000 0.203 29 D C -0.212 176.098 176.300 0.017 0.000 0.967 29 D CA 1.312 55.319 54.000 0.013 0.000 0.840 29 D CB 0.272 41.081 40.800 0.015 0.000 0.972 29 D HN 0.605 nan 8.370 nan 0.000 0.482 30 D N 0.123 120.534 120.400 0.019 0.000 2.299 30 D HA 0.227 4.162 4.640 -1.174 0.000 0.243 30 D C -0.259 176.054 176.300 0.021 0.000 0.982 30 D CA -0.243 53.772 54.000 0.024 0.000 0.924 30 D CB 1.755 42.573 40.800 0.030 0.000 1.238 30 D HN -0.263 nan 8.370 nan 0.000 0.484 31 T N 0.623 115.192 114.554 0.025 0.000 2.749 31 T HA 0.356 4.002 4.350 -1.174 0.000 0.295 31 T C -0.248 174.469 174.700 0.028 0.000 0.936 31 T CA -0.385 61.729 62.100 0.023 0.000 1.060 31 T CB 0.891 69.774 68.868 0.025 0.000 0.904 31 T HN 0.118 nan 8.240 nan 0.000 0.500 32 V N 6.381 126.308 119.914 0.021 0.000 2.638 32 V HA 0.672 4.087 4.120 -1.174 0.000 0.306 32 V C -1.340 174.762 176.094 0.014 0.000 1.052 32 V CA -0.851 61.462 62.300 0.023 0.000 0.885 32 V CB 1.288 33.124 31.823 0.021 0.000 0.999 32 V HN 0.770 nan 8.190 nan 0.000 0.424 33 L N 4.879 126.111 121.223 0.014 0.000 2.342 33 L HA 0.632 4.268 4.340 -1.174 0.000 0.271 33 L C 0.207 177.077 176.870 -0.001 0.000 1.008 33 L CA -0.882 53.960 54.840 0.004 0.000 0.818 33 L CB 2.128 44.187 42.059 0.001 0.000 1.296 33 L HN 0.617 nan 8.230 nan 0.000 0.427 34 E N 0.969 121.165 120.200 -0.007 0.000 2.437 34 E HA -0.059 3.586 4.350 -1.174 0.000 0.263 34 E C -0.303 176.286 176.600 -0.018 0.000 1.030 34 E CA -0.044 56.349 56.400 -0.012 0.000 0.934 34 E CB 0.534 30.227 29.700 -0.012 0.000 0.943 34 E HN 0.373 nan 8.360 nan 0.000 0.444 35 E N 3.145 123.331 120.200 -0.023 0.000 2.829 35 E HA -0.099 3.546 4.350 -1.174 0.000 0.264 35 E C -0.599 175.980 176.600 -0.034 0.000 0.922 35 E CA 1.029 57.410 56.400 -0.033 0.000 0.960 35 E CB 0.098 29.777 29.700 -0.036 0.000 0.918 35 E HN 0.458 nan 8.360 nan 0.000 0.497 36 M N 2.190 121.765 119.600 -0.042 0.000 2.833 36 M HA 0.481 4.256 4.480 -1.174 0.000 0.270 36 M C -1.466 174.797 176.300 -0.063 0.000 1.209 36 M CA -0.998 54.273 55.300 -0.049 0.000 0.826 36 M CB 1.596 34.162 32.600 -0.057 0.000 1.657 36 M HN 0.130 nan 8.290 nan 0.000 0.492 37 N N 1.893 120.554 118.700 -0.064 0.000 2.444 37 N HA 0.659 4.694 4.740 -1.174 0.000 0.262 37 N C -1.682 173.754 175.510 -0.123 0.000 0.974 37 N CA -0.250 52.766 53.050 -0.057 0.000 0.933 37 N CB 1.863 40.341 38.487 -0.016 0.000 1.137 37 N HN 0.576 nan 8.380 nan 0.000 0.498 38 L N 2.977 124.047 121.223 -0.254 0.000 2.342 38 L HA 0.531 4.166 4.340 -1.174 0.000 0.271 38 L C -1.835 174.934 176.870 -0.169 0.000 1.008 38 L CA -1.878 52.748 54.840 -0.357 0.000 0.818 38 L CB 1.908 43.502 42.059 -0.774 0.000 1.296 38 L HN 0.270 nan 8.230 nan 0.000 0.427 39 P HA 0.295 nan 4.420 nan 0.000 0.268 39 P C -0.199 177.191 177.300 0.150 0.000 1.204 39 P CA 0.279 63.412 63.100 0.055 0.000 0.768 39 P CB 1.024 32.740 31.700 0.027 0.000 0.842 40 G N 1.158 110.107 108.800 0.248 0.000 2.334 40 G HA2 0.057 3.313 3.960 -1.174 0.000 0.566 40 G HA3 0.057 3.313 3.960 -1.174 0.000 0.566 40 G C -1.424 173.667 174.900 0.318 0.000 1.413 40 G CA -0.912 44.358 45.100 0.282 0.000 0.993 40 G HN 0.493 nan 8.290 nan 0.000 0.642 41 K N 0.604 121.084 120.400 0.133 0.000 2.249 41 K HA 0.442 4.058 4.320 -1.174 0.000 0.280 41 K C 0.091 176.637 176.600 -0.090 0.000 1.033 41 K CA -0.404 55.838 56.287 -0.074 0.000 0.946 41 K CB 0.494 32.930 32.500 -0.107 0.000 1.005 41 K HN 0.620 nan 8.250 nan 0.000 0.469 42 W N 2.632 123.802 121.300 -0.216 0.000 2.844 42 W HA 0.456 4.406 4.660 -1.184 0.000 0.340 42 W C -0.351 176.023 176.519 -0.242 0.000 1.093 42 W CA -1.015 56.074 57.345 -0.426 0.000 1.212 42 W CB 0.553 29.489 29.460 -0.873 0.000 1.422 42 W HN 0.380 nan 8.180 nan 0.000 0.515 43 K N 4.561 124.991 120.400 0.050 0.000 2.201 43 K HA 0.300 3.916 4.320 -1.174 0.000 0.278 43 K C -2.177 174.545 176.600 0.204 0.000 1.027 43 K CA -1.593 54.724 56.287 0.048 0.000 0.909 43 K CB 1.392 33.897 32.500 0.007 0.000 1.062 43 K HN 0.094 nan 8.250 nan 0.000 0.465 44 P HA 0.089 nan 4.420 nan 0.000 0.271 44 P C -1.335 176.009 177.300 0.073 0.000 1.216 44 P CA 0.031 63.243 63.100 0.187 0.000 0.771 44 P CB 0.921 32.734 31.700 0.188 0.000 0.864 45 K N 3.063 123.488 120.400 0.042 0.000 2.502 45 K HA 0.493 4.108 4.320 -1.174 0.000 0.257 45 K C -0.894 175.710 176.600 0.006 0.000 0.938 45 K CA -0.832 55.466 56.287 0.019 0.000 0.819 45 K CB 1.541 34.057 32.500 0.027 0.000 1.333 45 K HN 0.344 nan 8.250 nan 0.000 0.434 46 M N 5.330 124.922 119.600 -0.014 0.000 2.268 46 M HA 0.416 4.192 4.480 -1.174 0.000 0.344 46 M C -0.187 176.160 176.300 0.078 0.000 1.106 46 M CA -0.714 54.575 55.300 -0.018 0.000 1.010 46 M CB 0.724 33.212 32.600 -0.186 0.000 1.649 46 M HN 0.545 nan 8.290 nan 0.000 0.443 47 I N -0.393 120.273 120.570 0.160 0.000 2.646 47 I HA 0.939 4.404 4.170 -1.174 0.000 0.299 47 I C 0.152 176.443 176.117 0.291 0.000 1.036 47 I CA -0.912 60.505 61.300 0.196 0.000 1.074 47 I CB 2.158 40.219 38.000 0.101 0.000 1.258 47 I HN 0.631 nan 8.210 nan 0.000 0.430 48 G N 2.277 111.199 108.800 0.203 0.000 2.371 48 G HA2 0.725 3.981 3.960 -1.174 0.000 0.326 48 G HA3 0.725 3.981 3.960 -1.174 0.000 0.326 48 G C -0.495 174.363 174.900 -0.069 0.000 1.127 48 G CA -0.540 44.522 45.100 -0.064 0.000 0.885 48 G HN 1.071 nan 8.290 nan 0.000 0.477 49 G N 0.110 108.846 108.800 -0.108 0.000 3.086 49 G HA2 0.480 3.736 3.960 -1.174 0.000 0.282 49 G HA3 0.480 3.736 3.960 -1.174 0.000 0.282 49 G C 0.921 175.759 174.900 -0.103 0.000 1.343 49 G CA -0.080 44.976 45.100 -0.074 0.000 0.895 49 G HN 0.915 nan 8.290 nan 0.000 0.557 50 I N -1.697 118.829 120.570 -0.073 0.000 2.353 50 I HA 0.188 3.654 4.170 -1.174 0.000 0.248 50 I C 2.232 178.303 176.117 -0.077 0.000 1.119 50 I CA 2.041 63.296 61.300 -0.074 0.000 1.417 50 I CB -0.521 37.448 38.000 -0.052 0.000 1.078 50 I HN 0.430 nan 8.210 nan 0.000 0.421 51 G N -0.222 108.542 108.800 -0.061 0.000 2.650 51 G HA2 0.480 3.735 3.960 -1.174 0.000 0.214 51 G HA3 0.480 3.735 3.960 -1.174 0.000 0.214 51 G C 0.724 175.584 174.900 -0.067 0.000 1.136 51 G CA 0.486 45.555 45.100 -0.052 0.000 0.789 51 G HN 0.950 nan 8.290 nan 0.000 0.536 52 G N -1.256 107.479 108.800 -0.109 0.000 2.350 52 G HA2 0.299 3.555 3.960 -1.174 0.000 0.276 52 G HA3 0.299 3.555 3.960 -1.174 0.000 0.276 52 G C -1.473 173.316 174.900 -0.185 0.000 1.313 52 G CA -1.145 43.864 45.100 -0.152 0.000 0.903 52 G HN 0.019 nan 8.290 nan 0.000 0.490 53 F N 1.179 121.127 119.950 -0.002 0.000 2.394 53 F HA 0.705 5.235 4.527 0.005 0.000 0.340 53 F C 1.155 176.953 175.800 -0.004 0.000 1.105 53 F CA -0.471 57.528 58.000 -0.002 0.000 1.124 53 F CB 1.338 40.338 39.000 -0.001 0.000 1.145 53 F HN 0.543 nan 8.300 nan 0.000 0.505 54 I N -0.013 120.682 120.570 0.207 0.000 2.910 54 I HA 0.679 4.144 4.170 -1.174 0.000 0.310 54 I C -0.924 175.244 176.117 0.085 0.000 1.043 54 I CA -1.410 59.957 61.300 0.111 0.000 1.053 54 I CB 1.998 40.033 38.000 0.059 0.000 1.242 54 I HN 0.374 nan 8.210 nan 0.000 0.452 55 K N 3.519 123.941 120.400 0.037 0.000 2.185 55 K HA 0.693 4.309 4.320 -1.174 0.000 0.269 55 K C -1.061 175.533 176.600 -0.010 0.000 0.987 55 K CA -0.479 55.812 56.287 0.007 0.000 0.865 55 K CB 1.493 33.988 32.500 -0.008 0.000 1.090 55 K HN 0.707 nan 8.250 nan 0.000 0.450 56 V N 0.541 120.445 119.914 -0.015 0.000 3.102 56 V HA 0.669 4.084 4.120 -1.174 0.000 0.312 56 V C -0.786 175.265 176.094 -0.070 0.000 1.135 56 V CA -1.224 61.054 62.300 -0.037 0.000 1.022 56 V CB 1.859 33.682 31.823 0.000 0.000 1.056 56 V HN 0.760 nan 8.190 nan 0.000 0.436 57 R N 1.364 121.778 120.500 -0.142 0.000 2.346 57 R HA 0.519 4.155 4.340 -1.174 0.000 0.311 57 R C -0.675 175.542 176.300 -0.139 0.000 0.983 57 R CA -0.465 55.493 56.100 -0.236 0.000 0.880 57 R CB 1.834 31.735 30.300 -0.664 0.000 1.100 57 R HN 0.881 nan 8.270 nan 0.000 0.453 58 Q N 3.124 122.871 119.800 -0.089 0.000 2.314 58 Q HA 0.245 3.881 4.340 -1.174 0.000 0.259 58 Q C -1.527 174.409 176.000 -0.106 0.000 0.951 58 Q CA -0.515 55.269 55.803 -0.031 0.000 0.909 58 Q CB 0.891 29.642 28.738 0.020 0.000 1.236 58 Q HN 0.527 nan 8.270 nan 0.000 0.444 59 Y N 2.260 122.622 120.300 0.104 0.000 2.364 59 Y HA 0.341 4.189 4.550 -1.170 0.000 0.340 59 Y C -0.218 175.723 175.900 0.068 0.000 0.975 59 Y CA -0.739 57.424 58.100 0.104 0.000 1.089 59 Y CB 1.604 40.116 38.460 0.086 0.000 1.192 59 Y HN 0.563 nan 8.280 nan 0.000 0.454 60 D N 2.525 123.047 120.400 0.202 0.000 2.272 60 D HA 0.167 4.102 4.640 -1.174 0.000 0.247 60 D C -0.331 176.036 176.300 0.111 0.000 0.990 60 D CA -0.379 53.697 54.000 0.125 0.000 0.931 60 D CB 1.414 42.263 40.800 0.081 0.000 1.195 60 D HN 0.467 nan 8.370 nan 0.000 0.477 61 Q N 0.167 120.013 119.800 0.077 0.000 2.453 61 Q HA -0.164 3.471 4.340 -1.174 0.000 0.294 61 Q C -0.544 175.488 176.000 0.054 0.000 1.295 61 Q CA 0.607 56.444 55.803 0.057 0.000 0.853 61 Q CB -1.132 27.635 28.738 0.049 0.000 1.193 61 Q HN 0.415 nan 8.270 nan 0.000 0.461 62 I N 1.506 122.109 120.570 0.055 0.000 2.371 62 I HA 0.233 3.698 4.170 -1.174 0.000 0.290 62 I C -1.815 174.315 176.117 0.020 0.000 1.028 62 I CA -2.456 58.862 61.300 0.030 0.000 1.345 62 I CB 0.712 38.725 38.000 0.022 0.000 1.407 62 I HN -0.101 nan 8.210 nan 0.000 0.501 63 P HA 0.262 nan 4.420 nan 0.000 0.276 63 P C -0.836 176.468 177.300 0.007 0.000 1.243 63 P CA -0.151 62.955 63.100 0.011 0.000 0.768 63 P CB 0.847 32.552 31.700 0.008 0.000 0.856 64 V N 3.108 123.030 119.914 0.013 0.000 2.623 64 V HA 0.312 3.727 4.120 -1.174 0.000 0.304 64 V C -0.044 176.063 176.094 0.023 0.000 1.054 64 V CA -0.612 61.695 62.300 0.013 0.000 0.882 64 V CB 2.197 34.028 31.823 0.013 0.000 1.002 64 V HN 0.458 nan 8.190 nan 0.000 0.424 65 E N 4.062 124.276 120.200 0.023 0.000 2.134 65 E HA 0.576 4.221 4.350 -1.174 0.000 0.278 65 E C -1.355 175.270 176.600 0.041 0.000 0.959 65 E CA -0.513 55.910 56.400 0.037 0.000 0.783 65 E CB 1.594 31.312 29.700 0.029 0.000 1.095 65 E HN 0.595 nan 8.360 nan 0.000 0.399 66 I N 3.354 123.960 120.570 0.059 0.000 2.382 66 I HA 0.127 3.592 4.170 -1.174 0.000 0.285 66 I C 0.221 176.367 176.117 0.049 0.000 1.007 66 I CA -0.630 60.691 61.300 0.035 0.000 1.142 66 I CB 1.396 39.404 38.000 0.012 0.000 1.289 66 I HN 0.678 nan 8.210 nan 0.000 0.453 67 C N 6.040 125.363 119.300 0.039 0.000 4.028 67 C HA -0.177 3.578 4.460 -1.174 0.000 0.300 67 C C 1.577 176.665 174.990 0.163 0.000 1.399 67 C CA 0.741 59.790 59.018 0.052 0.000 2.051 67 C CB -2.317 25.415 27.740 -0.014 0.000 1.318 67 C HN 1.361 nan 8.230 nan 0.000 0.696 68 G N 0.651 109.539 108.800 0.146 0.000 2.148 68 G HA2 -0.229 3.026 3.960 -1.174 0.000 0.254 68 G HA3 -0.229 3.026 3.960 -1.174 0.000 0.254 68 G C -0.359 174.635 174.900 0.156 0.000 0.981 68 G CA 0.778 45.963 45.100 0.141 0.000 0.670 68 G HN 1.139 nan 8.290 nan 0.000 0.528 69 H N 0.113 119.186 119.070 0.005 0.000 2.505 69 H HA 0.530 4.382 4.556 -1.174 0.000 0.338 69 H C 0.265 175.596 175.328 0.005 0.000 1.057 69 H CA -0.673 55.378 56.048 0.005 0.000 1.202 69 H CB 1.153 30.918 29.762 0.006 0.000 1.466 69 H HN 0.127 nan 8.280 nan 0.000 0.499 70 K N 1.969 122.411 120.400 0.070 0.000 2.298 70 K HA 0.654 4.269 4.320 -1.174 0.000 0.280 70 K C -0.409 176.221 176.600 0.051 0.000 1.032 70 K CA -0.344 55.971 56.287 0.046 0.000 0.958 70 K CB 1.048 33.558 32.500 0.017 0.000 0.978 70 K HN 0.702 nan 8.250 nan 0.000 0.472 71 A N 3.578 126.424 122.820 0.042 0.000 2.515 71 A HA 0.739 4.354 4.320 -1.174 0.000 0.296 71 A C -1.039 176.562 177.584 0.029 0.000 1.094 71 A CA -0.812 51.247 52.037 0.038 0.000 0.718 71 A CB 1.121 20.145 19.000 0.039 0.000 1.307 71 A HN 0.667 nan 8.150 nan 0.000 0.408 72 I N 1.027 121.614 120.570 0.028 0.000 2.500 72 I HA 0.643 4.108 4.170 -1.174 0.000 0.286 72 I C 0.342 176.478 176.117 0.031 0.000 1.063 72 I CA -0.133 61.184 61.300 0.027 0.000 1.062 72 I CB 2.107 40.122 38.000 0.024 0.000 1.223 72 I HN 0.994 nan 8.210 nan 0.000 0.435 73 G N 3.102 111.924 108.800 0.037 0.000 2.488 73 G HA2 0.361 3.616 3.960 -1.174 0.000 0.301 73 G HA3 0.361 3.616 3.960 -1.174 0.000 0.301 73 G C -1.206 173.727 174.900 0.056 0.000 1.339 73 G CA -0.518 44.608 45.100 0.042 0.000 0.803 73 G HN 0.290 nan 8.290 nan 0.000 0.482 74 T N 0.087 114.677 114.554 0.060 0.000 2.919 74 T HA 0.472 4.118 4.350 -1.174 0.000 0.302 74 T C -0.139 174.610 174.700 0.081 0.000 1.031 74 T CA 0.139 62.287 62.100 0.079 0.000 1.127 74 T CB 1.283 70.191 68.868 0.066 0.000 0.952 74 T HN 0.523 nan 8.240 nan 0.000 0.540 75 V N 4.670 124.654 119.914 0.117 0.000 2.531 75 V HA 0.434 3.850 4.120 -1.174 0.000 0.301 75 V C -0.338 175.843 176.094 0.145 0.000 1.034 75 V CA -0.835 61.529 62.300 0.106 0.000 0.865 75 V CB 1.682 33.557 31.823 0.086 0.000 0.995 75 V HN 0.686 nan 8.190 nan 0.000 0.424 76 L N 5.327 126.610 121.223 0.099 0.000 2.295 76 L HA 0.674 4.309 4.340 -1.174 0.000 0.285 76 L C -0.618 176.299 176.870 0.078 0.000 1.035 76 L CA -0.785 54.108 54.840 0.088 0.000 0.806 76 L CB 1.837 43.927 42.059 0.052 0.000 1.214 76 L HN 0.314 nan 8.230 nan 0.000 0.426 77 V N 2.298 122.261 119.914 0.082 0.000 2.459 77 V HA 0.940 4.356 4.120 -1.174 0.000 0.295 77 V C 0.418 176.505 176.094 -0.011 0.000 1.029 77 V CA -0.142 62.186 62.300 0.046 0.000 0.874 77 V CB 1.306 33.184 31.823 0.092 0.000 0.985 77 V HN 1.017 nan 8.190 nan 0.000 0.438 78 G N 5.235 114.026 108.800 -0.015 0.000 2.325 78 G HA2 0.377 3.632 3.960 -1.174 0.000 0.295 78 G HA3 0.377 3.632 3.960 -1.174 0.000 0.295 78 G C -3.075 171.815 174.900 -0.016 0.000 1.274 78 G CA -0.425 44.657 45.100 -0.029 0.000 0.857 78 G HN 0.394 nan 8.290 nan 0.000 0.499 79 P HA 0.191 nan 4.420 nan 0.000 0.228 79 P C 0.395 177.694 177.300 -0.001 0.000 1.748 79 P CA 0.262 63.358 63.100 -0.007 0.000 0.909 79 P CB -0.212 31.484 31.700 -0.005 0.000 1.882 80 T N 1.775 116.329 114.554 -0.001 0.000 2.913 80 T HA 0.198 3.843 4.350 -1.174 0.000 0.297 80 T C -0.919 173.780 174.700 -0.003 0.000 1.029 80 T CA -1.564 60.536 62.100 0.000 0.000 1.104 80 T CB 0.404 69.273 68.868 0.002 0.000 0.964 80 T HN 0.061 nan 8.240 nan 0.000 0.532 81 P HA 0.115 nan 4.420 nan 0.000 0.223 81 P C 0.202 177.499 177.300 -0.005 0.000 1.151 81 P CA 0.469 63.566 63.100 -0.005 0.000 0.787 81 P CB 0.202 31.898 31.700 -0.006 0.000 0.788 82 V N -0.545 119.366 119.914 -0.005 0.000 3.204 82 V HA 0.301 3.716 4.120 -1.174 0.000 0.298 82 V C -1.423 174.668 176.094 -0.004 0.000 1.328 82 V CA -1.110 61.187 62.300 -0.005 0.000 1.035 82 V CB 2.259 34.078 31.823 -0.006 0.000 1.095 82 V HN -0.195 nan 8.190 nan 0.000 0.442 83 N N 3.812 122.509 118.700 -0.004 0.000 2.468 83 N HA 0.405 4.440 4.740 -1.174 0.000 0.265 83 N C -0.762 174.746 175.510 -0.003 0.000 1.199 83 N CA 0.492 53.541 53.050 -0.003 0.000 0.928 83 N CB 0.692 39.177 38.487 -0.004 0.000 1.059 83 N HN 0.559 nan 8.380 nan 0.000 0.467 84 I N 3.199 123.769 120.570 -0.000 0.000 2.447 84 I HA 0.253 3.718 4.170 -1.174 0.000 0.287 84 I C -0.460 175.658 176.117 0.002 0.000 1.023 84 I CA -0.740 60.559 61.300 -0.001 0.000 1.083 84 I CB 1.808 39.807 38.000 -0.001 0.000 1.245 84 I HN 0.156 nan 8.210 nan 0.000 0.434 85 I N 5.638 126.208 120.570 -0.001 0.000 2.301 85 I HA 0.345 3.810 4.170 -1.174 0.000 0.292 85 I C 0.897 177.014 176.117 0.000 0.000 1.046 85 I CA 0.111 61.411 61.300 0.001 0.000 1.282 85 I CB 0.484 38.481 38.000 -0.004 0.000 1.409 85 I HN 0.611 nan 8.210 nan 0.000 0.484 86 G N 5.912 114.715 108.800 0.006 0.000 2.583 86 G HA2 0.388 3.643 3.960 -1.174 0.000 0.280 86 G HA3 0.388 3.643 3.960 -1.174 0.000 0.280 86 G C 0.886 175.789 174.900 0.006 0.000 1.376 86 G CA -0.472 44.631 45.100 0.005 0.000 1.043 86 G HN 0.548 nan 8.290 nan 0.000 0.538 87 R N 0.202 120.706 120.500 0.007 0.000 2.120 87 R HA -0.108 3.527 4.340 -1.174 0.000 0.234 87 R C 2.423 178.730 176.300 0.012 0.000 1.123 87 R CA 1.366 57.471 56.100 0.008 0.000 0.975 87 R CB -0.158 30.147 30.300 0.008 0.000 0.866 87 R HN 0.675 nan 8.270 nan 0.000 0.446 88 N N 1.210 119.919 118.700 0.016 0.000 2.272 88 N HA -0.201 3.835 4.740 -1.174 0.000 0.185 88 N C 1.406 176.928 175.510 0.020 0.000 1.014 88 N CA 1.495 54.557 53.050 0.019 0.000 0.870 88 N CB -0.137 38.365 38.487 0.024 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.347 120.886 121.223 0.018 0.000 2.470 89 L HA 0.233 3.868 4.340 -1.174 0.000 0.219 89 L C 2.365 179.242 176.870 0.012 0.000 1.071 89 L CA -0.036 54.815 54.840 0.018 0.000 0.850 89 L CB -0.071 41.999 42.059 0.018 0.000 1.040 89 L HN -0.017 nan 8.230 nan 0.000 0.475 90 L N 0.200 121.426 121.223 0.006 0.000 2.083 90 L HA -0.169 3.467 4.340 -1.174 0.000 0.209 90 L C 2.827 179.699 176.870 0.004 0.000 1.083 90 L CA 1.897 56.736 54.840 -0.003 0.000 0.752 90 L CB -0.929 41.127 42.059 -0.006 0.000 0.899 90 L HN 0.433 nan 8.230 nan 0.000 0.433 91 T N -3.197 111.363 114.554 0.010 0.000 2.746 91 T HA -0.254 3.391 4.350 -1.174 0.000 0.267 91 T C 1.777 176.489 174.700 0.021 0.000 1.039 91 T CA 1.118 63.226 62.100 0.014 0.000 1.142 91 T CB -0.358 68.519 68.868 0.014 0.000 0.866 91 T HN 0.368 nan 8.240 nan 0.000 0.444 92 Q N 0.994 120.809 119.800 0.024 0.000 2.170 92 Q HA 0.026 3.662 4.340 -1.174 0.000 0.203 92 Q C 2.380 178.409 176.000 0.049 0.000 0.976 92 Q CA 1.516 57.338 55.803 0.033 0.000 0.858 92 Q CB -0.491 28.267 28.738 0.033 0.000 0.907 92 Q HN 0.866 nan 8.270 nan 0.000 0.433 93 I N -4.197 116.402 120.570 0.048 0.000 3.793 93 I HA 0.339 3.804 4.170 -1.174 0.000 0.315 93 I C 0.820 176.979 176.117 0.069 0.000 1.275 93 I CA 0.539 61.889 61.300 0.084 0.000 1.214 93 I CB 0.039 38.052 38.000 0.022 0.000 1.018 93 I HN 0.140 nan 8.210 nan 0.000 0.439 94 G N 1.378 110.202 108.800 0.040 0.000 2.149 94 G HA2 -0.285 2.971 3.960 -1.174 0.000 0.235 94 G HA3 -0.285 2.971 3.960 -1.174 0.000 0.235 94 G C 0.176 175.082 174.900 0.010 0.000 1.018 94 G CA 0.005 45.124 45.100 0.033 0.000 0.728 94 G HN 0.570 nan 8.290 nan 0.000 0.508 95 C N 2.141 121.438 119.300 -0.005 0.000 2.585 95 C HA 0.778 4.534 4.460 -1.174 0.000 0.406 95 C C 1.209 176.197 174.990 -0.003 0.000 1.312 95 C CA 0.825 59.833 59.018 -0.017 0.000 1.924 95 C CB -0.543 27.180 27.740 -0.028 0.000 2.578 95 C HN 1.057 nan 8.230 nan 0.000 0.580 96 T N 4.634 119.188 114.554 0.000 0.000 2.901 96 T HA 0.611 4.257 4.350 -1.174 0.000 0.293 96 T C -0.789 173.922 174.700 0.019 0.000 1.084 96 T CA -0.824 61.281 62.100 0.009 0.000 1.008 96 T CB 1.006 69.878 68.868 0.006 0.000 1.170 96 T HN 0.591 nan 8.240 nan 0.000 0.509 97 L N 2.046 123.293 121.223 0.039 0.000 2.307 97 L HA 0.551 4.186 4.340 -1.174 0.000 0.282 97 L C 0.119 177.051 176.870 0.104 0.000 1.051 97 L CA -0.811 54.076 54.840 0.079 0.000 0.804 97 L CB 0.926 43.053 42.059 0.115 0.000 1.197 97 L HN 0.675 nan 8.230 nan 0.000 0.431 98 N N 3.542 122.325 118.700 0.140 0.000 2.310 98 N HA 0.655 4.690 4.740 -1.174 0.000 0.292 98 N C -1.245 174.408 175.510 0.237 0.000 1.049 98 N CA -0.272 52.836 53.050 0.098 0.000 0.849 98 N CB 2.860 41.371 38.487 0.040 0.000 1.532 98 N HN 0.427 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 3.822 4.527 -1.175 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574