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 3gga_1_G DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.796 120.605 119.800 0.015 0.000 2.372 2 Q HA 0.563 4.892 4.340 -0.018 0.000 0.259 2 Q C -1.032 174.969 176.000 0.003 0.000 0.993 2 Q CA -0.621 55.185 55.803 0.005 0.000 0.854 2 Q CB 0.629 29.375 28.738 0.012 0.000 1.231 2 Q HN 0.318 nan 8.270 nan 0.000 0.462 3 I N 3.910 124.471 120.570 -0.016 0.000 2.304 3 I HA 0.154 4.314 4.170 -0.018 0.000 0.291 3 I C 0.801 176.873 176.117 -0.075 0.000 1.018 3 I CA -0.085 61.200 61.300 -0.025 0.000 1.260 3 I CB 1.518 39.502 38.000 -0.026 0.000 1.390 3 I HN 0.608 nan 8.210 nan 0.000 0.475 4 T N 3.700 118.195 114.554 -0.098 0.000 2.788 4 T HA 0.464 4.804 4.350 -0.018 0.000 0.280 4 T C 0.575 175.076 174.700 -0.331 0.000 0.984 4 T CA -0.494 61.430 62.100 -0.294 0.000 0.972 4 T CB 0.849 69.471 68.868 -0.410 0.000 1.039 4 T HN 0.459 nan 8.240 nan 0.000 0.530 5 L N -0.777 120.111 121.223 -0.559 0.000 3.069 5 L HA 0.325 4.654 4.340 -0.018 0.000 0.271 5 L C 1.363 178.089 176.870 -0.240 0.000 1.201 5 L CA -0.634 54.005 54.840 -0.334 0.000 1.015 5 L CB -0.200 41.693 42.059 -0.278 0.000 1.371 5 L HN 0.770 nan 8.230 nan 0.000 0.574 6 W N 0.642 121.934 121.300 -0.013 0.000 2.338 6 W HA -0.122 4.527 4.660 -0.018 0.000 0.304 6 W C 1.240 177.752 176.519 -0.012 0.000 1.212 6 W CA 0.222 57.559 57.345 -0.012 0.000 1.264 6 W CB -0.404 29.051 29.460 -0.009 0.000 1.142 6 W HN 0.131 nan 8.180 nan 0.000 0.512 7 Q N -0.620 119.303 119.800 0.205 0.000 2.297 7 Q HA 0.381 4.711 4.340 -0.018 0.000 0.269 7 Q C -0.150 175.875 176.000 0.041 0.000 1.051 7 Q CA -0.940 54.929 55.803 0.109 0.000 0.869 7 Q CB 1.098 29.903 28.738 0.111 0.000 1.346 7 Q HN -0.105 nan 8.270 nan 0.000 0.457 8 R N 2.046 122.562 120.500 0.025 0.000 2.537 8 R HA 0.037 4.366 4.340 -0.018 0.000 0.281 8 R C -1.892 174.409 176.300 0.001 0.000 0.988 8 R CA -0.732 55.370 56.100 0.004 0.000 1.077 8 R CB -0.031 30.271 30.300 0.003 0.000 0.932 8 R HN 0.365 nan 8.270 nan 0.000 0.409 9 P HA 0.057 nan 4.420 nan 0.000 0.244 9 P C -0.873 176.423 177.300 -0.008 0.000 1.769 9 P CA 0.242 63.333 63.100 -0.015 0.000 1.102 9 P CB 0.121 31.802 31.700 -0.031 0.000 1.937 10 L N 3.218 124.442 121.223 0.001 0.000 2.282 10 L HA 0.477 4.806 4.340 -0.018 0.000 0.288 10 L C 0.753 177.626 176.870 0.006 0.000 1.033 10 L CA -0.934 53.907 54.840 0.002 0.000 0.807 10 L CB 1.762 43.824 42.059 0.004 0.000 1.209 10 L HN 0.097 nan 8.230 nan 0.000 0.423 11 V N -0.572 119.345 119.914 0.004 0.000 3.046 11 V HA 0.618 4.727 4.120 -0.018 0.000 0.316 11 V C 0.019 176.118 176.094 0.008 0.000 1.104 11 V CA -0.647 61.659 62.300 0.009 0.000 1.006 11 V CB 1.857 33.685 31.823 0.009 0.000 1.058 11 V HN 0.619 nan 8.190 nan 0.000 0.440 12 T N 4.402 118.964 114.554 0.012 0.000 2.780 12 T HA 0.628 4.967 4.350 -0.018 0.000 0.294 12 T C 0.016 174.723 174.700 0.012 0.000 0.949 12 T CA 0.139 62.244 62.100 0.010 0.000 1.074 12 T CB 0.252 69.126 68.868 0.010 0.000 0.910 12 T HN 0.902 nan 8.240 nan 0.000 0.501 13 I N 0.032 120.606 120.570 0.006 0.000 2.648 13 I HA 0.736 4.895 4.170 -0.018 0.000 0.304 13 I C -0.422 175.695 176.117 0.001 0.000 1.009 13 I CA -1.155 60.149 61.300 0.006 0.000 1.114 13 I CB 1.854 39.855 38.000 0.002 0.000 1.293 13 I HN 0.326 nan 8.210 nan 0.000 0.449 14 K N 5.884 126.285 120.400 0.002 0.000 2.413 14 K HA 0.654 4.964 4.320 -0.018 0.000 0.257 14 K C -1.745 174.850 176.600 -0.009 0.000 0.946 14 K CA -0.696 55.588 56.287 -0.004 0.000 0.823 14 K CB 1.804 34.302 32.500 -0.002 0.000 1.109 14 K HN 0.840 nan 8.250 nan 0.000 0.427 15 I N 2.904 123.463 120.570 -0.018 0.000 2.586 15 I HA 0.322 4.482 4.170 -0.018 0.000 0.288 15 I C 0.081 176.176 176.117 -0.037 0.000 1.147 15 I CA 0.030 61.313 61.300 -0.027 0.000 1.047 15 I CB 1.618 39.598 38.000 -0.034 0.000 1.244 15 I HN 0.882 nan 8.210 nan 0.000 0.429 16 G N 4.948 113.726 108.800 -0.036 0.000 2.295 16 G HA2 -0.131 3.819 3.960 -0.018 0.000 0.287 16 G HA3 -0.131 3.819 3.960 -0.018 0.000 0.287 16 G C 1.045 175.928 174.900 -0.028 0.000 1.055 16 G CA 0.524 45.601 45.100 -0.038 0.000 0.922 16 G HN 2.021 nan 8.290 nan 0.000 0.503 17 G N -1.615 107.173 108.800 -0.020 0.000 2.322 17 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.264 17 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.264 17 G C 0.536 175.426 174.900 -0.016 0.000 0.992 17 G CA 1.349 46.439 45.100 -0.016 0.000 0.624 17 G HN 1.225 nan 8.290 nan 0.000 0.543 18 Q N -0.070 119.717 119.800 -0.021 0.000 2.288 18 Q HA 0.613 4.943 4.340 -0.018 0.000 0.254 18 Q C 0.286 176.276 176.000 -0.017 0.000 0.932 18 Q CA -0.333 55.458 55.803 -0.020 0.000 0.902 18 Q CB 1.229 29.951 28.738 -0.027 0.000 1.203 18 Q HN 0.418 nan 8.270 nan 0.000 0.415 19 L N 3.331 124.546 121.223 -0.013 0.000 2.290 19 L HA 0.376 4.705 4.340 -0.018 0.000 0.284 19 L C -0.078 176.786 176.870 -0.011 0.000 1.078 19 L CA 0.021 54.855 54.840 -0.009 0.000 0.815 19 L CB 0.514 42.569 42.059 -0.006 0.000 1.162 19 L HN 0.461 nan 8.230 nan 0.000 0.435 20 K N 2.456 122.850 120.400 -0.010 0.000 2.482 20 K HA 0.409 4.718 4.320 -0.018 0.000 0.257 20 K C -1.187 175.409 176.600 -0.007 0.000 0.969 20 K CA -0.881 55.399 56.287 -0.011 0.000 0.842 20 K CB 2.727 35.217 32.500 -0.016 0.000 1.359 20 K HN 0.410 nan 8.250 nan 0.000 0.441 21 E N 1.112 121.308 120.200 -0.007 0.000 2.174 21 E HA 0.531 4.870 4.350 -0.018 0.000 0.282 21 E C -1.561 175.035 176.600 -0.006 0.000 0.992 21 E CA -0.554 55.843 56.400 -0.004 0.000 0.803 21 E CB 1.269 30.967 29.700 -0.003 0.000 1.090 21 E HN 0.616 nan 8.360 nan 0.000 0.396 22 A N 4.100 126.917 122.820 -0.005 0.000 2.498 22 A HA 0.487 4.796 4.320 -0.018 0.000 0.298 22 A C -1.653 175.926 177.584 -0.008 0.000 1.075 22 A CA -0.794 51.238 52.037 -0.008 0.000 0.714 22 A CB 1.308 20.303 19.000 -0.008 0.000 1.299 22 A HN 0.592 nan 8.150 nan 0.000 0.407 23 L N 2.065 123.281 121.223 -0.011 0.000 2.265 23 L HA 0.470 4.799 4.340 -0.018 0.000 0.288 23 L C -0.602 176.258 176.870 -0.016 0.000 1.058 23 L CA -0.154 54.678 54.840 -0.014 0.000 0.809 23 L CB 0.435 42.484 42.059 -0.016 0.000 1.179 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.112 126.323 121.223 -0.018 0.000 2.385 24 L HA 0.230 4.559 4.340 -0.018 0.000 0.281 24 L C -0.485 176.369 176.870 -0.026 0.000 1.106 24 L CA 0.010 54.836 54.840 -0.023 0.000 0.856 24 L CB 0.250 42.294 42.059 -0.026 0.000 1.186 24 L HN 0.623 nan 8.230 nan 0.000 0.453 25 D N 1.741 122.126 120.400 -0.024 0.000 2.420 25 D HA 0.115 4.744 4.640 -0.018 0.000 0.255 25 D C 1.134 177.420 176.300 -0.024 0.000 1.185 25 D CA -0.414 53.570 54.000 -0.026 0.000 0.904 25 D CB 1.385 42.170 40.800 -0.025 0.000 1.102 25 D HN 0.547 nan 8.370 nan 0.000 0.534 26 T N -0.245 114.294 114.554 -0.026 0.000 2.995 26 T HA 0.024 4.364 4.350 -0.018 0.000 0.269 26 T C 1.710 176.399 174.700 -0.020 0.000 1.091 26 T CA 0.700 62.788 62.100 -0.021 0.000 1.128 26 T CB 0.010 68.867 68.868 -0.018 0.000 0.891 26 T HN 0.302 nan 8.240 nan 0.000 0.492 27 G N 0.651 109.436 108.800 -0.025 0.000 3.088 27 G HA2 0.516 4.465 3.960 -0.018 0.000 0.212 27 G HA3 0.516 4.465 3.960 -0.018 0.000 0.212 27 G C 0.330 175.213 174.900 -0.028 0.000 1.173 27 G CA -0.005 45.079 45.100 -0.027 0.000 0.779 27 G HN 0.824 nan 8.290 nan 0.000 0.540 28 A N 0.169 122.974 122.820 -0.025 0.000 2.287 28 A HA 0.563 4.873 4.320 -0.018 0.000 0.317 28 A C 0.513 178.087 177.584 -0.016 0.000 1.220 28 A CA -0.493 51.529 52.037 -0.025 0.000 0.835 28 A CB 1.098 20.083 19.000 -0.025 0.000 1.180 28 A HN 0.027 nan 8.150 nan 0.000 0.500 29 D N 0.836 121.227 120.400 -0.015 0.000 2.097 29 D HA -0.047 4.583 4.640 -0.018 0.000 0.197 29 D C 0.101 176.401 176.300 0.000 0.000 0.984 29 D CA 1.688 55.684 54.000 -0.005 0.000 0.826 29 D CB 0.207 41.006 40.800 -0.001 0.000 0.973 29 D HN 0.639 nan 8.370 nan 0.000 0.460 30 D N -0.854 119.545 120.400 -0.001 0.000 2.384 30 D HA 0.295 4.925 4.640 -0.018 0.000 0.250 30 D C -0.357 175.946 176.300 0.004 0.000 1.029 30 D CA -0.276 53.729 54.000 0.008 0.000 0.990 30 D CB 1.287 42.096 40.800 0.014 0.000 1.175 30 D HN -0.241 nan 8.370 nan 0.000 0.532 31 T N 0.423 114.985 114.554 0.012 0.000 2.771 31 T HA 0.432 4.771 4.350 -0.018 0.000 0.281 31 T C -0.687 174.020 174.700 0.012 0.000 0.982 31 T CA -0.520 61.585 62.100 0.008 0.000 0.978 31 T CB 1.057 69.932 68.868 0.012 0.000 0.930 31 T HN 0.108 nan 8.240 nan 0.000 0.447 32 V N 6.626 126.541 119.914 0.001 0.000 2.525 32 V HA 0.641 4.750 4.120 -0.018 0.000 0.299 32 V C -1.294 174.796 176.094 -0.008 0.000 1.034 32 V CA -0.738 61.563 62.300 0.001 0.000 0.863 32 V CB 1.033 32.854 31.823 -0.004 0.000 0.999 32 V HN 0.762 nan 8.190 nan 0.000 0.423 33 L N 5.056 126.272 121.223 -0.010 0.000 2.333 33 L HA 0.645 4.974 4.340 -0.018 0.000 0.269 33 L C 0.383 177.237 176.870 -0.027 0.000 1.010 33 L CA -0.828 53.999 54.840 -0.022 0.000 0.818 33 L CB 2.101 44.141 42.059 -0.031 0.000 1.306 33 L HN 0.588 nan 8.230 nan 0.000 0.430 34 E N 0.778 120.961 120.200 -0.029 0.000 2.428 34 E HA 0.015 4.354 4.350 -0.018 0.000 0.257 34 E C -0.334 176.241 176.600 -0.042 0.000 1.197 34 E CA -0.527 55.855 56.400 -0.031 0.000 0.974 34 E CB 0.430 30.114 29.700 -0.027 0.000 0.976 34 E HN 0.335 nan 8.360 nan 0.000 0.463 35 E N 1.429 121.604 120.200 -0.042 0.000 2.694 35 E HA -0.085 4.254 4.350 -0.018 0.000 0.250 35 E C -0.215 176.350 176.600 -0.058 0.000 0.963 35 E CA 1.001 57.370 56.400 -0.051 0.000 0.949 35 E CB -0.092 29.582 29.700 -0.043 0.000 0.911 35 E HN 0.403 nan 8.360 nan 0.000 0.500 36 M N -0.588 118.964 119.600 -0.079 0.000 2.949 36 M HA 0.580 5.049 4.480 -0.018 0.000 0.270 36 M C -0.710 175.517 176.300 -0.122 0.000 1.221 36 M CA -0.916 54.331 55.300 -0.089 0.000 0.818 36 M CB 1.315 33.859 32.600 -0.093 0.000 1.635 36 M HN 0.171 nan 8.290 nan 0.000 0.492 37 S N 1.323 116.953 115.700 -0.118 0.000 2.525 37 S HA 0.899 5.358 4.470 -0.018 0.000 0.290 37 S C -0.801 173.669 174.600 -0.217 0.000 1.152 37 S CA -0.732 57.385 58.200 -0.138 0.000 1.072 37 S CB 0.805 63.963 63.200 -0.069 0.000 1.027 37 S HN 0.621 nan 8.310 nan 0.000 0.500 38 L N 2.521 123.542 121.223 -0.337 0.000 2.393 38 L HA 0.598 4.927 4.340 -0.018 0.000 0.260 38 L C -2.361 174.396 176.870 -0.188 0.000 1.002 38 L CA -1.878 52.717 54.840 -0.407 0.000 0.818 38 L CB 2.518 44.044 42.059 -0.887 0.000 1.369 38 L HN 0.489 nan 8.230 nan 0.000 0.412 39 P HA 0.679 nan 4.420 nan 0.000 0.282 39 P C -0.236 177.178 177.300 0.190 0.000 1.259 39 P CA -0.099 63.046 63.100 0.074 0.000 0.826 39 P CB 1.599 33.324 31.700 0.042 0.000 1.064 40 G N 0.378 109.308 108.800 0.216 0.000 2.498 40 G HA2 -0.078 3.871 3.960 -0.018 0.000 0.651 40 G HA3 -0.078 3.871 3.960 -0.018 0.000 0.651 40 G C -0.920 174.136 174.900 0.260 0.000 1.284 40 G CA -0.999 44.233 45.100 0.220 0.000 0.950 40 G HN 0.661 nan 8.290 nan 0.000 0.511 41 R N -0.417 120.172 120.500 0.149 0.000 2.637 41 R HA 0.647 4.976 4.340 -0.018 0.000 0.269 41 R C 0.271 176.590 176.300 0.031 0.000 1.089 41 R CA 0.362 56.487 56.100 0.042 0.000 1.177 41 R CB 0.671 30.945 30.300 -0.042 0.000 1.091 41 R HN 0.795 nan 8.270 nan 0.000 0.540 42 W N -0.161 120.994 121.300 -0.241 0.000 3.118 42 W HA 0.546 5.197 4.660 -0.015 0.000 0.328 42 W C -1.687 174.689 176.519 -0.238 0.000 1.239 42 W CA -0.995 56.094 57.345 -0.426 0.000 1.176 42 W CB 0.809 29.722 29.460 -0.912 0.000 1.433 42 W HN 0.310 nan 8.180 nan 0.000 0.562 43 K N 2.151 122.620 120.400 0.115 0.000 2.328 43 K HA 0.522 4.832 4.320 -0.018 0.000 0.246 43 K C -2.483 174.334 176.600 0.363 0.000 0.955 43 K CA -1.705 54.620 56.287 0.064 0.000 0.817 43 K CB 2.563 35.070 32.500 0.012 0.000 1.208 43 K HN 0.034 nan 8.250 nan 0.000 0.432 44 P HA 0.170 nan 4.420 nan 0.000 0.278 44 P C -1.304 176.086 177.300 0.150 0.000 1.238 44 P CA -0.358 62.924 63.100 0.302 0.000 0.794 44 P CB 0.968 32.827 31.700 0.265 0.000 0.955 45 K N 1.872 122.344 120.400 0.120 0.000 2.469 45 K HA 0.583 4.892 4.320 -0.018 0.000 0.254 45 K C -1.231 175.430 176.600 0.101 0.000 0.939 45 K CA -1.075 55.269 56.287 0.095 0.000 0.812 45 K CB 1.767 34.318 32.500 0.084 0.000 1.301 45 K HN 0.301 nan 8.250 nan 0.000 0.433 46 M N 4.809 124.482 119.600 0.121 0.000 2.205 46 M HA 0.471 4.940 4.480 -0.018 0.000 0.344 46 M C -1.029 175.434 176.300 0.271 0.000 1.085 46 M CA -0.671 54.743 55.300 0.191 0.000 1.001 46 M CB 0.956 33.651 32.600 0.159 0.000 1.626 46 M HN 0.502 nan 8.290 nan 0.000 0.442 47 I N 1.256 121.967 120.570 0.235 0.000 2.608 47 I HA 1.003 5.162 4.170 -0.018 0.000 0.295 47 I C -0.251 175.715 176.117 -0.252 0.000 1.049 47 I CA -0.808 60.535 61.300 0.071 0.000 1.063 47 I CB 2.176 40.178 38.000 0.004 0.000 1.248 47 I HN 0.674 nan 8.210 nan 0.000 0.424 48 G N 2.553 110.904 108.800 -0.748 0.000 2.448 48 G HA2 0.780 4.729 3.960 -0.018 0.000 0.324 48 G HA3 0.780 4.729 3.960 -0.018 0.000 0.324 48 G C -0.639 173.895 174.900 -0.609 0.000 1.203 48 G CA -0.548 43.725 45.100 -1.378 0.000 0.954 48 G HN 1.079 nan 8.290 nan 0.000 0.480 49 G N -0.118 108.416 108.800 -0.443 0.000 3.085 49 G HA2 0.478 4.427 3.960 -0.018 0.000 0.264 49 G HA3 0.478 4.427 3.960 -0.018 0.000 0.264 49 G C -0.544 174.255 174.900 -0.167 0.000 1.206 49 G CA -0.882 44.077 45.100 -0.234 0.000 0.809 49 G HN 0.568 nan 8.290 nan 0.000 0.592 50 I N 1.793 122.303 120.570 -0.100 0.000 2.683 50 I HA 0.243 4.403 4.170 -0.018 0.000 0.286 50 I C 1.694 177.780 176.117 -0.051 0.000 1.175 50 I CA 2.187 63.451 61.300 -0.061 0.000 1.429 50 I CB 0.099 38.074 38.000 -0.043 0.000 1.371 50 I HN 1.283 nan 8.210 nan 0.000 0.569 51 G N 4.169 112.954 108.800 -0.026 0.000 2.225 51 G HA2 -0.084 3.866 3.960 -0.018 0.000 0.254 51 G HA3 -0.084 3.866 3.960 -0.018 0.000 0.254 51 G C 0.609 175.520 174.900 0.018 0.000 0.988 51 G CA 0.138 45.236 45.100 -0.003 0.000 0.625 51 G HN 1.605 nan 8.290 nan 0.000 0.527 52 G N -1.398 107.398 108.800 -0.007 0.000 2.297 52 G HA2 0.398 4.347 3.960 -0.018 0.000 0.209 52 G HA3 0.398 4.347 3.960 -0.018 0.000 0.209 52 G C -0.596 174.279 174.900 -0.042 0.000 1.267 52 G CA -0.131 45.020 45.100 0.086 0.000 1.127 52 G HN 1.091 nan 8.290 nan 0.000 0.498 53 F N 0.871 120.823 119.950 0.003 0.000 2.507 53 F HA 0.831 5.347 4.527 -0.018 0.000 0.327 53 F C 0.966 176.769 175.800 0.004 0.000 1.068 53 F CA -0.478 57.525 58.000 0.005 0.000 0.965 53 F CB 1.840 40.844 39.000 0.006 0.000 1.192 53 F HN 0.645 nan 8.300 nan 0.000 0.476 54 I N -0.863 119.807 120.570 0.166 0.000 2.934 54 I HA 0.566 4.726 4.170 -0.018 0.000 0.306 54 I C -1.039 175.144 176.117 0.110 0.000 1.110 54 I CA -1.219 60.144 61.300 0.105 0.000 1.019 54 I CB 2.175 40.201 38.000 0.044 0.000 1.227 54 I HN 0.456 nan 8.210 nan 0.000 0.434 55 K N 3.747 124.193 120.400 0.077 0.000 2.234 55 K HA 0.639 4.948 4.320 -0.018 0.000 0.282 55 K C -0.760 175.860 176.600 0.034 0.000 1.039 55 K CA -0.524 55.803 56.287 0.066 0.000 0.928 55 K CB 1.278 33.813 32.500 0.057 0.000 1.039 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 V N 0.676 120.610 119.914 0.033 0.000 3.141 56 V HA 0.615 4.725 4.120 -0.018 0.000 0.312 56 V C -0.945 175.129 176.094 -0.034 0.000 1.157 56 V CA -1.302 60.995 62.300 -0.006 0.000 1.041 56 V CB 1.771 33.602 31.823 0.013 0.000 1.071 56 V HN 0.764 nan 8.190 nan 0.000 0.441 57 R N 1.356 121.788 120.500 -0.113 0.000 2.255 57 R HA 0.455 4.785 4.340 -0.018 0.000 0.326 57 R C -0.649 175.616 176.300 -0.058 0.000 0.986 57 R CA -0.397 55.562 56.100 -0.234 0.000 0.847 57 R CB 1.652 31.566 30.300 -0.644 0.000 1.111 57 R HN 0.871 nan 8.270 nan 0.000 0.452 58 Q N 3.765 123.557 119.800 -0.013 0.000 2.360 58 Q HA 0.181 4.510 4.340 -0.018 0.000 0.254 58 Q C -1.394 174.563 176.000 -0.072 0.000 0.975 58 Q CA -0.426 55.395 55.803 0.030 0.000 0.912 58 Q CB 0.628 29.405 28.738 0.064 0.000 1.212 58 Q HN 0.492 nan 8.270 nan 0.000 0.452 59 Y N 2.256 122.616 120.300 0.100 0.000 2.330 59 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 59 Y C -0.109 175.834 175.900 0.071 0.000 1.036 59 Y CA -0.744 57.417 58.100 0.103 0.000 1.125 59 Y CB 1.301 39.802 38.460 0.070 0.000 1.194 59 Y HN 0.561 nan 8.280 nan 0.000 0.469 60 D N 1.945 122.457 120.400 0.187 0.000 2.229 60 D HA 0.229 4.858 4.640 -0.018 0.000 0.249 60 D C -0.476 175.892 176.300 0.114 0.000 1.027 60 D CA -0.480 53.593 54.000 0.121 0.000 0.923 60 D CB 1.275 42.121 40.800 0.078 0.000 1.174 60 D HN 0.539 nan 8.370 nan 0.000 0.443 61 Q N -0.079 119.770 119.800 0.080 0.000 2.459 61 Q HA -0.152 4.177 4.340 -0.018 0.000 0.322 61 Q C -0.775 175.263 176.000 0.063 0.000 1.427 61 Q CA 0.416 56.256 55.803 0.062 0.000 0.861 61 Q CB -0.756 28.015 28.738 0.054 0.000 1.137 61 Q HN 0.348 nan 8.270 nan 0.000 0.394 62 I N 0.897 121.504 120.570 0.061 0.000 2.437 62 I HA 0.341 4.500 4.170 -0.018 0.000 0.298 62 I C 0.177 176.310 176.117 0.026 0.000 0.984 62 I CA -0.983 60.341 61.300 0.041 0.000 1.214 62 I CB 1.311 39.333 38.000 0.036 0.000 1.365 62 I HN 0.205 nan 8.210 nan 0.000 0.469 63 L N 7.706 128.938 121.223 0.015 0.000 2.276 63 L HA 0.545 4.875 4.340 -0.018 0.000 0.286 63 L C -0.611 176.263 176.870 0.006 0.000 1.061 63 L CA 0.266 55.114 54.840 0.013 0.000 0.807 63 L CB 0.398 42.463 42.059 0.011 0.000 1.177 63 L HN 0.346 nan 8.230 nan 0.000 0.429 64 I N 4.209 124.786 120.570 0.012 0.000 2.545 64 I HA 0.391 4.550 4.170 -0.018 0.000 0.292 64 I C -0.523 175.606 176.117 0.020 0.000 1.040 64 I CA -0.699 60.607 61.300 0.010 0.000 1.068 64 I CB 2.204 40.209 38.000 0.008 0.000 1.251 64 I HN 0.604 nan 8.210 nan 0.000 0.424 65 E N 6.244 126.455 120.200 0.018 0.000 2.151 65 E HA 0.579 4.918 4.350 -0.018 0.000 0.275 65 E C -1.343 175.279 176.600 0.037 0.000 0.936 65 E CA -0.564 55.854 56.400 0.030 0.000 0.777 65 E CB 1.452 31.162 29.700 0.017 0.000 1.108 65 E HN 0.425 nan 8.360 nan 0.000 0.401 66 I N 4.182 124.790 120.570 0.064 0.000 2.411 66 I HA 0.189 4.348 4.170 -0.018 0.000 0.284 66 I C -0.298 175.886 176.117 0.111 0.000 1.012 66 I CA -0.823 60.513 61.300 0.061 0.000 1.119 66 I CB 1.396 39.419 38.000 0.038 0.000 1.261 66 I HN 0.708 nan 8.210 nan 0.000 0.448 67 C N 5.414 124.765 119.300 0.086 0.000 4.028 67 C HA -0.151 4.299 4.460 -0.018 0.000 0.300 67 C C 1.666 176.732 174.990 0.126 0.000 1.399 67 C CA 0.666 59.750 59.018 0.109 0.000 2.051 67 C CB -2.579 25.241 27.740 0.133 0.000 1.318 67 C HN 1.336 nan 8.230 nan 0.000 0.696 68 G N -0.573 108.257 108.800 0.050 0.000 2.166 68 G HA2 -0.280 3.670 3.960 -0.018 0.000 0.260 68 G HA3 -0.280 3.670 3.960 -0.018 0.000 0.260 68 G C -0.296 174.533 174.900 -0.117 0.000 0.986 68 G CA 0.890 45.971 45.100 -0.032 0.000 0.683 68 G HN 0.949 nan 8.290 nan 0.000 0.527 69 H N 0.544 119.615 119.070 0.000 0.000 2.519 69 H HA 0.490 5.035 4.556 -0.019 0.000 0.316 69 H C 0.560 175.888 175.328 0.001 0.000 1.065 69 H CA -0.447 55.601 56.048 0.001 0.000 1.264 69 H CB 0.884 30.646 29.762 0.001 0.000 1.413 69 H HN 0.177 nan 8.280 nan 0.000 0.465 70 K N 2.190 122.638 120.400 0.080 0.000 2.270 70 K HA 0.666 4.976 4.320 -0.018 0.000 0.276 70 K C -0.552 176.086 176.600 0.062 0.000 1.023 70 K CA -0.444 55.874 56.287 0.052 0.000 0.955 70 K CB 1.242 33.756 32.500 0.023 0.000 0.975 70 K HN 0.656 nan 8.250 nan 0.000 0.471 71 A N 3.003 125.849 122.820 0.044 0.000 2.594 71 A HA 0.606 4.915 4.320 -0.018 0.000 0.296 71 A C -1.328 176.272 177.584 0.028 0.000 1.061 71 A CA -0.768 51.291 52.037 0.036 0.000 0.689 71 A CB 0.991 20.012 19.000 0.035 0.000 1.280 71 A HN 0.631 nan 8.150 nan 0.000 0.406 72 I N 1.029 121.615 120.570 0.026 0.000 2.545 72 I HA 0.758 4.918 4.170 -0.018 0.000 0.292 72 I C 0.592 176.726 176.117 0.028 0.000 1.040 72 I CA -0.006 61.310 61.300 0.027 0.000 1.068 72 I CB 2.508 40.523 38.000 0.026 0.000 1.251 72 I HN 1.129 nan 8.210 nan 0.000 0.424 73 G N 2.750 111.571 108.800 0.034 0.000 2.341 73 G HA2 0.266 4.215 3.960 -0.018 0.000 0.299 73 G HA3 0.266 4.215 3.960 -0.018 0.000 0.299 73 G C -1.358 173.572 174.900 0.051 0.000 1.274 73 G CA -0.580 44.543 45.100 0.038 0.000 0.853 73 G HN 0.337 nan 8.290 nan 0.000 0.493 74 T N 0.478 115.064 114.554 0.053 0.000 2.814 74 T HA 0.489 4.828 4.350 -0.018 0.000 0.297 74 T C -0.131 174.614 174.700 0.075 0.000 0.956 74 T CA 0.094 62.238 62.100 0.072 0.000 1.123 74 T CB 1.125 70.030 68.868 0.063 0.000 0.902 74 T HN 0.556 nan 8.240 nan 0.000 0.528 75 V N 5.811 125.791 119.914 0.110 0.000 2.444 75 V HA 0.398 4.508 4.120 -0.018 0.000 0.294 75 V C -0.075 176.109 176.094 0.149 0.000 1.022 75 V CA -0.871 61.487 62.300 0.097 0.000 0.850 75 V CB 1.399 33.255 31.823 0.055 0.000 0.992 75 V HN 0.713 nan 8.190 nan 0.000 0.426 76 L N 5.385 126.665 121.223 0.096 0.000 2.292 76 L HA 0.663 4.992 4.340 -0.018 0.000 0.284 76 L C -0.491 176.420 176.870 0.068 0.000 1.065 76 L CA -0.660 54.237 54.840 0.094 0.000 0.806 76 L CB 1.535 43.626 42.059 0.055 0.000 1.175 76 L HN 0.311 nan 8.230 nan 0.000 0.431 77 V N 2.138 122.099 119.914 0.078 0.000 2.487 77 V HA 0.931 5.040 4.120 -0.018 0.000 0.298 77 V C 0.350 176.429 176.094 -0.025 0.000 1.028 77 V CA -0.178 62.132 62.300 0.016 0.000 0.860 77 V CB 1.468 33.294 31.823 0.005 0.000 0.991 77 V HN 1.018 nan 8.190 nan 0.000 0.427 78 G N 5.040 113.822 108.800 -0.031 0.000 2.428 78 G HA2 0.449 4.398 3.960 -0.018 0.000 0.304 78 G HA3 0.449 4.398 3.960 -0.018 0.000 0.304 78 G C -3.119 171.765 174.900 -0.027 0.000 1.303 78 G CA -0.562 44.517 45.100 -0.036 0.000 0.825 78 G HN 0.389 nan 8.290 nan 0.000 0.484 79 P HA 0.176 nan 4.420 nan 0.000 0.231 79 P C 0.199 177.491 177.300 -0.013 0.000 1.756 79 P CA 0.381 63.471 63.100 -0.015 0.000 0.990 79 P CB -0.226 31.468 31.700 -0.009 0.000 1.973 80 T N 1.891 116.435 114.554 -0.016 0.000 2.889 80 T HA 0.290 4.629 4.350 -0.018 0.000 0.291 80 T C -1.043 173.647 174.700 -0.017 0.000 0.995 80 T CA -1.996 60.094 62.100 -0.017 0.000 1.092 80 T CB 0.699 69.556 68.868 -0.019 0.000 0.954 80 T HN 0.048 nan 8.240 nan 0.000 0.506 81 P HA 0.080 nan 4.420 nan 0.000 0.221 81 P C 0.257 177.548 177.300 -0.015 0.000 1.150 81 P CA 0.483 63.574 63.100 -0.015 0.000 0.800 81 P CB 0.214 31.905 31.700 -0.014 0.000 0.787 82 V N 0.001 119.905 119.914 -0.017 0.000 2.971 82 V HA 0.371 4.480 4.120 -0.018 0.000 0.309 82 V C -1.169 174.914 176.094 -0.017 0.000 1.130 82 V CA -1.137 61.154 62.300 -0.016 0.000 0.964 82 V CB 2.081 33.895 31.823 -0.015 0.000 1.029 82 V HN -0.185 nan 8.190 nan 0.000 0.427 83 N N 5.001 123.691 118.700 -0.016 0.000 2.447 83 N HA 0.377 5.107 4.740 -0.018 0.000 0.263 83 N C -0.744 174.757 175.510 -0.015 0.000 1.226 83 N CA 0.542 53.582 53.050 -0.016 0.000 0.906 83 N CB 0.530 39.008 38.487 -0.015 0.000 1.060 83 N HN 0.595 nan 8.380 nan 0.000 0.468 84 I N 3.241 123.802 120.570 -0.015 0.000 2.478 84 I HA 0.266 4.426 4.170 -0.018 0.000 0.287 84 I C -0.463 175.647 176.117 -0.012 0.000 1.042 84 I CA -0.694 60.597 61.300 -0.015 0.000 1.067 84 I CB 1.748 39.736 38.000 -0.019 0.000 1.233 84 I HN 0.161 nan 8.210 nan 0.000 0.431 85 I N 5.613 126.176 120.570 -0.012 0.000 2.291 85 I HA 0.366 4.526 4.170 -0.018 0.000 0.290 85 I C 0.895 177.005 176.117 -0.012 0.000 1.050 85 I CA 0.014 61.308 61.300 -0.010 0.000 1.245 85 I CB 0.417 38.410 38.000 -0.010 0.000 1.405 85 I HN 0.604 nan 8.210 nan 0.000 0.478 86 G N 5.572 114.367 108.800 -0.009 0.000 2.537 86 G HA2 0.353 4.302 3.960 -0.018 0.000 0.297 86 G HA3 0.353 4.302 3.960 -0.018 0.000 0.297 86 G C 0.873 175.768 174.900 -0.008 0.000 1.310 86 G CA -0.536 44.558 45.100 -0.010 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.101 120.597 120.500 -0.008 0.000 2.159 87 R HA -0.132 4.197 4.340 -0.018 0.000 0.237 87 R C 2.385 178.684 176.300 -0.002 0.000 1.131 87 R CA 1.376 57.472 56.100 -0.007 0.000 0.982 87 R CB -0.121 30.176 30.300 -0.005 0.000 0.868 87 R HN 0.709 nan 8.270 nan 0.000 0.453 88 N N 1.012 119.713 118.700 0.002 0.000 2.289 88 N HA -0.188 4.541 4.740 -0.018 0.000 0.184 88 N C 1.457 176.972 175.510 0.007 0.000 1.016 88 N CA 1.399 54.454 53.050 0.008 0.000 0.872 88 N CB -0.138 38.357 38.487 0.014 0.000 0.973 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.349 120.877 121.223 0.004 0.000 2.537 89 L HA 0.239 4.568 4.340 -0.018 0.000 0.224 89 L C 2.304 179.170 176.870 -0.007 0.000 1.065 89 L CA -0.019 54.823 54.840 0.003 0.000 0.860 89 L CB -0.029 42.034 42.059 0.006 0.000 1.086 89 L HN -0.021 nan 8.230 nan 0.000 0.482 90 L N 0.079 121.293 121.223 -0.014 0.000 2.141 90 L HA -0.158 4.172 4.340 -0.018 0.000 0.209 90 L C 2.790 179.641 176.870 -0.031 0.000 1.094 90 L CA 1.798 56.621 54.840 -0.028 0.000 0.763 90 L CB -0.870 41.173 42.059 -0.027 0.000 0.908 90 L HN 0.422 nan 8.230 nan 0.000 0.437 91 T N -3.483 111.060 114.554 -0.018 0.000 2.746 91 T HA -0.207 4.132 4.350 -0.018 0.000 0.267 91 T C 1.845 176.537 174.700 -0.014 0.000 1.039 91 T CA 0.813 62.904 62.100 -0.015 0.000 1.142 91 T CB -0.257 68.607 68.868 -0.006 0.000 0.866 91 T HN 0.231 nan 8.240 nan 0.000 0.444 92 Q N 1.578 121.374 119.800 -0.006 0.000 2.170 92 Q HA 0.036 4.366 4.340 -0.018 0.000 0.203 92 Q C 2.487 178.488 176.000 0.002 0.000 0.976 92 Q CA 1.350 57.155 55.803 0.005 0.000 0.858 92 Q CB -0.612 28.134 28.738 0.014 0.000 0.907 92 Q HN 0.915 nan 8.270 nan 0.000 0.433 93 I N -3.856 116.695 120.570 -0.031 0.000 3.793 93 I HA 0.344 4.504 4.170 -0.018 0.000 0.315 93 I C 0.772 176.795 176.117 -0.156 0.000 1.275 93 I CA 0.622 61.866 61.300 -0.092 0.000 1.214 93 I CB -0.170 37.733 38.000 -0.162 0.000 1.018 93 I HN 0.136 nan 8.210 nan 0.000 0.439 94 G N 1.485 110.237 108.800 -0.080 0.000 2.171 94 G HA2 -0.288 3.661 3.960 -0.018 0.000 0.238 94 G HA3 -0.288 3.661 3.960 -0.018 0.000 0.238 94 G C 0.106 174.958 174.900 -0.079 0.000 1.039 94 G CA 0.019 45.080 45.100 -0.064 0.000 0.759 94 G HN 0.591 nan 8.290 nan 0.000 0.501 95 C N 2.263 121.516 119.300 -0.079 0.000 2.394 95 C HA 0.835 5.284 4.460 -0.018 0.000 0.362 95 C C 1.119 176.083 174.990 -0.042 0.000 1.268 95 C CA 0.621 59.595 59.018 -0.072 0.000 1.828 95 C CB -0.488 27.207 27.740 -0.074 0.000 2.442 95 C HN 1.050 nan 8.230 nan 0.000 0.549 96 T N 4.614 119.147 114.554 -0.035 0.000 2.924 96 T HA 0.629 4.968 4.350 -0.018 0.000 0.291 96 T C -0.846 173.851 174.700 -0.005 0.000 1.045 96 T CA -0.882 61.207 62.100 -0.019 0.000 1.015 96 T CB 1.317 70.172 68.868 -0.021 0.000 1.103 96 T HN 0.444 nan 8.240 nan 0.000 0.496 97 L N 2.345 123.578 121.223 0.017 0.000 2.289 97 L HA 0.597 4.926 4.340 -0.018 0.000 0.285 97 L C -0.627 176.293 176.870 0.083 0.000 1.049 97 L CA -0.282 54.595 54.840 0.061 0.000 0.804 97 L CB 0.649 42.765 42.059 0.094 0.000 1.195 97 L HN 0.831 nan 8.230 nan 0.000 0.428 98 N N 4.223 122.996 118.700 0.122 0.000 2.249 98 N HA 0.803 5.533 4.740 -0.018 0.000 0.296 98 N C -1.238 174.419 175.510 0.246 0.000 1.051 98 N CA -0.397 52.703 53.050 0.083 0.000 0.815 98 N CB 1.968 40.464 38.487 0.016 0.000 1.487 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574