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 1c6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL 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 0.000 177.321 177.300 0.036 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 1.189 121.010 119.800 0.035 0.000 2.430 2 Q HA 0.388 4.728 4.340 0.000 0.000 0.245 2 Q C -0.618 175.408 176.000 0.043 0.000 1.021 2 Q CA -0.531 55.293 55.803 0.036 0.000 0.867 2 Q CB 0.449 29.209 28.738 0.038 0.000 1.210 2 Q HN 0.274 nan 8.270 nan 0.000 0.487 3 I N 3.839 124.432 120.570 0.038 0.000 2.365 3 I HA 0.210 4.380 4.170 0.000 0.000 0.291 3 I C 0.804 176.948 176.117 0.045 0.000 1.004 3 I CA -0.230 61.096 61.300 0.042 0.000 1.311 3 I CB 1.089 39.106 38.000 0.029 0.000 1.401 3 I HN 0.522 nan 8.210 nan 0.000 0.491 4 T N 4.161 118.759 114.554 0.073 0.000 2.902 4 T HA 0.537 4.887 4.350 0.000 0.000 0.280 4 T C 0.956 175.652 174.700 -0.005 0.000 0.992 4 T CA -0.780 61.363 62.100 0.071 0.000 1.015 4 T CB 1.814 70.827 68.868 0.242 0.000 1.044 4 T HN 0.437 nan 8.240 nan 0.000 0.520 5 L N -0.474 120.643 121.223 -0.177 0.000 2.628 5 L HA 0.254 4.594 4.340 0.000 0.000 0.229 5 L C 1.343 178.049 176.870 -0.274 0.000 1.137 5 L CA -0.273 54.430 54.840 -0.230 0.000 0.909 5 L CB -0.371 41.522 42.059 -0.275 0.000 1.137 5 L HN 0.747 nan 8.230 nan 0.000 0.470 6 W N 0.721 122.021 121.300 0.001 0.000 2.388 6 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 6 W C 1.158 177.676 176.519 -0.002 0.000 1.212 6 W CA 0.079 57.423 57.345 -0.002 0.000 1.271 6 W CB -0.088 29.372 29.460 -0.000 0.000 1.126 6 W HN 0.180 nan 8.180 nan 0.000 0.535 7 Q N -0.293 119.622 119.800 0.193 0.000 2.240 7 Q HA 0.412 4.752 4.340 0.000 0.000 0.260 7 Q C -0.270 175.759 176.000 0.049 0.000 1.018 7 Q CA -0.911 54.959 55.803 0.111 0.000 0.898 7 Q CB 0.477 29.276 28.738 0.100 0.000 1.301 7 Q HN -0.073 nan 8.270 nan 0.000 0.469 8 R N 1.981 122.499 120.500 0.030 0.000 2.489 8 R HA 0.180 4.520 4.340 0.000 0.000 0.287 8 R C -1.911 174.396 176.300 0.011 0.000 1.053 8 R CA -1.262 54.843 56.100 0.009 0.000 1.036 8 R CB -0.185 30.119 30.300 0.006 0.000 0.966 8 R HN 0.466 nan 8.270 nan 0.000 0.432 9 P HA -0.013 nan 4.420 nan 0.000 0.271 9 P C -0.604 176.699 177.300 0.005 0.000 1.380 9 P CA 0.120 63.224 63.100 0.006 0.000 0.992 9 P CB 0.672 32.370 31.700 -0.003 0.000 1.230 10 V N 5.781 125.702 119.914 0.011 0.000 2.318 10 V HA 0.250 4.370 4.120 0.000 0.000 0.271 10 V C -0.400 175.701 176.094 0.011 0.000 1.030 10 V CA -0.698 61.607 62.300 0.008 0.000 0.844 10 V CB 1.376 33.204 31.823 0.009 0.000 1.015 10 V HN 0.265 nan 8.190 nan 0.000 0.460 11 V N 6.641 126.560 119.914 0.008 0.000 2.459 11 V HA 0.550 4.670 4.120 0.000 0.000 0.295 11 V C 0.461 176.561 176.094 0.010 0.000 1.029 11 V CA -0.127 62.180 62.300 0.012 0.000 0.874 11 V CB 2.462 34.293 31.823 0.013 0.000 0.985 11 V HN 0.984 nan 8.190 nan 0.000 0.438 12 T N 8.243 122.805 114.554 0.013 0.000 2.794 12 T HA 0.481 4.831 4.350 0.000 0.000 0.296 12 T C -0.051 174.656 174.700 0.011 0.000 0.949 12 T CA 0.134 62.240 62.100 0.009 0.000 1.101 12 T CB 0.224 69.097 68.868 0.008 0.000 0.905 12 T HN 0.678 nan 8.240 nan 0.000 0.516 13 I N -0.119 120.454 120.570 0.005 0.000 2.797 13 I HA 0.731 4.901 4.170 0.000 0.000 0.307 13 I C -0.520 175.597 176.117 -0.000 0.000 1.033 13 I CA -1.289 60.015 61.300 0.006 0.000 1.071 13 I CB 2.156 40.156 38.000 0.001 0.000 1.255 13 I HN 0.355 nan 8.210 nan 0.000 0.445 14 K N 5.124 125.524 120.400 0.001 0.000 2.483 14 K HA 0.615 4.935 4.320 0.000 0.000 0.256 14 K C -1.811 174.782 176.600 -0.011 0.000 0.961 14 K CA -0.612 55.672 56.287 -0.005 0.000 0.873 14 K CB 1.828 34.327 32.500 -0.002 0.000 1.107 14 K HN 0.808 nan 8.250 nan 0.000 0.432 15 I N 3.089 123.646 120.570 -0.022 0.000 2.534 15 I HA 0.360 4.530 4.170 0.000 0.000 0.288 15 I C 0.380 176.471 176.117 -0.043 0.000 1.077 15 I CA 0.178 61.457 61.300 -0.034 0.000 1.051 15 I CB 1.609 39.581 38.000 -0.047 0.000 1.234 15 I HN 0.918 nan 8.210 nan 0.000 0.425 16 G N 4.393 113.167 108.800 -0.042 0.000 2.143 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.248 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.248 16 G C 1.001 175.884 174.900 -0.027 0.000 0.991 16 G CA 0.175 45.250 45.100 -0.043 0.000 0.689 16 G HN 1.958 nan 8.290 nan 0.000 0.522 17 G N -1.615 107.174 108.800 -0.020 0.000 2.148 17 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 17 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 17 G C 0.139 175.031 174.900 -0.014 0.000 0.981 17 G CA 1.386 46.478 45.100 -0.013 0.000 0.670 17 G HN 1.192 nan 8.290 nan 0.000 0.528 18 Q N -0.967 118.822 119.800 -0.018 0.000 2.345 18 Q HA 0.759 5.099 4.340 0.000 0.000 0.268 18 Q C -0.209 175.782 176.000 -0.016 0.000 1.054 18 Q CA -0.882 54.910 55.803 -0.018 0.000 0.835 18 Q CB 1.437 30.160 28.738 -0.024 0.000 1.339 18 Q HN 0.298 nan 8.270 nan 0.000 0.447 19 L N 2.605 123.821 121.223 -0.012 0.000 2.334 19 L HA 0.616 4.956 4.340 0.000 0.000 0.275 19 L C -0.451 176.412 176.870 -0.011 0.000 1.036 19 L CA -0.161 54.674 54.840 -0.010 0.000 0.807 19 L CB 1.288 43.343 42.059 -0.006 0.000 1.231 19 L HN 0.587 nan 8.230 nan 0.000 0.438 20 M N 0.814 120.407 119.600 -0.010 0.000 2.644 20 M HA 0.414 4.894 4.480 0.000 0.000 0.273 20 M C -1.281 175.015 176.300 -0.007 0.000 1.253 20 M CA -0.689 54.604 55.300 -0.012 0.000 0.852 20 M CB 2.518 35.108 32.600 -0.018 0.000 1.708 20 M HN 0.400 nan 8.290 nan 0.000 0.471 21 E N 0.887 121.083 120.200 -0.007 0.000 2.277 21 E HA 0.768 5.118 4.350 0.000 0.000 0.274 21 E C -0.976 175.620 176.600 -0.006 0.000 1.022 21 E CA -0.534 55.864 56.400 -0.004 0.000 0.853 21 E CB 2.042 31.740 29.700 -0.003 0.000 1.086 21 E HN 0.675 nan 8.360 nan 0.000 0.397 22 A N 2.075 124.892 122.820 -0.004 0.000 2.594 22 A HA 0.572 4.892 4.320 0.000 0.000 0.291 22 A C -1.720 175.860 177.584 -0.006 0.000 1.105 22 A CA -0.706 51.326 52.037 -0.007 0.000 0.694 22 A CB 1.289 20.284 19.000 -0.008 0.000 1.291 22 A HN 0.440 nan 8.150 nan 0.000 0.410 23 L N 1.032 122.250 121.223 -0.009 0.000 2.296 23 L HA 0.635 4.975 4.340 0.000 0.000 0.286 23 L C -0.819 176.044 176.870 -0.012 0.000 1.023 23 L CA -0.303 54.531 54.840 -0.010 0.000 0.812 23 L CB 0.961 43.013 42.059 -0.013 0.000 1.223 23 L HN 0.551 nan 8.230 nan 0.000 0.421 24 I N 4.782 125.345 120.570 -0.011 0.000 2.311 24 I HA 0.140 4.310 4.170 0.000 0.000 0.297 24 I C -0.471 175.636 176.117 -0.017 0.000 1.131 24 I CA 0.123 61.415 61.300 -0.014 0.000 1.289 24 I CB 0.013 38.006 38.000 -0.012 0.000 1.446 24 I HN 0.572 nan 8.210 nan 0.000 0.524 25 D N 4.829 125.218 120.400 -0.019 0.000 2.441 25 D HA 0.112 4.752 4.640 0.000 0.000 0.231 25 D C 1.191 177.479 176.300 -0.020 0.000 1.073 25 D CA -0.563 53.425 54.000 -0.021 0.000 0.850 25 D CB 1.330 42.116 40.800 -0.022 0.000 1.062 25 D HN 0.536 nan 8.370 nan 0.000 0.524 26 T N 0.037 114.580 114.554 -0.018 0.000 3.113 26 T HA 0.083 4.433 4.350 0.000 0.000 0.263 26 T C 1.662 176.353 174.700 -0.015 0.000 1.143 26 T CA 0.518 62.609 62.100 -0.014 0.000 1.090 26 T CB 0.114 68.978 68.868 -0.007 0.000 0.922 26 T HN 0.325 nan 8.240 nan 0.000 0.521 27 G N 0.773 109.561 108.800 -0.020 0.000 2.683 27 G HA2 0.474 4.434 3.960 0.000 0.000 0.213 27 G HA3 0.474 4.434 3.960 0.000 0.000 0.213 27 G C 0.579 175.464 174.900 -0.025 0.000 1.142 27 G CA 0.038 45.125 45.100 -0.022 0.000 0.793 27 G HN 0.782 nan 8.290 nan 0.000 0.534 28 A N 0.747 123.552 122.820 -0.024 0.000 2.320 28 A HA 0.487 4.807 4.320 0.000 0.000 0.287 28 A C 0.767 178.340 177.584 -0.018 0.000 1.181 28 A CA -0.383 51.639 52.037 -0.025 0.000 0.831 28 A CB 0.607 19.592 19.000 -0.025 0.000 1.102 28 A HN 0.104 nan 8.150 nan 0.000 0.513 29 D N 1.066 121.456 120.400 -0.017 0.000 2.162 29 D HA -0.037 4.603 4.640 0.000 0.000 0.203 29 D C 0.019 176.316 176.300 -0.005 0.000 0.967 29 D CA 1.258 55.252 54.000 -0.009 0.000 0.840 29 D CB 0.237 41.034 40.800 -0.006 0.000 0.972 29 D HN 0.605 nan 8.370 nan 0.000 0.482 30 D N 0.008 120.404 120.400 -0.006 0.000 2.442 30 D HA 0.255 4.895 4.640 0.000 0.000 0.254 30 D C -0.266 176.032 176.300 -0.003 0.000 1.069 30 D CA -0.169 53.831 54.000 0.000 0.000 1.017 30 D CB 1.570 42.374 40.800 0.005 0.000 1.172 30 D HN -0.257 nan 8.370 nan 0.000 0.561 31 T N 0.662 115.217 114.554 0.002 0.000 2.756 31 T HA 0.393 4.743 4.350 0.000 0.000 0.290 31 T C -0.175 174.525 174.700 0.000 0.000 0.985 31 T CA -0.528 61.571 62.100 -0.002 0.000 0.955 31 T CB 0.840 69.708 68.868 0.000 0.000 0.930 31 T HN 0.017 nan 8.240 nan 0.000 0.451 32 V N 5.415 125.324 119.914 -0.008 0.000 2.417 32 V HA 0.540 4.660 4.120 0.000 0.000 0.291 32 V C -0.441 175.643 176.094 -0.017 0.000 1.024 32 V CA -0.873 61.420 62.300 -0.011 0.000 0.861 32 V CB 1.367 33.180 31.823 -0.017 0.000 0.985 32 V HN 0.582 nan 8.190 nan 0.000 0.436 33 L N 2.483 123.694 121.223 -0.019 0.000 2.298 33 L HA 0.620 4.960 4.340 0.000 0.000 0.268 33 L C 0.292 177.142 176.870 -0.033 0.000 1.010 33 L CA -0.707 54.116 54.840 -0.029 0.000 0.812 33 L CB 1.297 43.333 42.059 -0.039 0.000 1.331 33 L HN 0.647 nan 8.230 nan 0.000 0.450 34 E N 0.113 120.292 120.200 -0.035 0.000 2.422 34 E HA 0.012 4.362 4.350 0.000 0.000 0.260 34 E C -0.695 175.880 176.600 -0.042 0.000 1.108 34 E CA 0.072 56.451 56.400 -0.034 0.000 0.943 34 E CB 0.375 30.056 29.700 -0.031 0.000 0.961 34 E HN 0.338 nan 8.360 nan 0.000 0.443 35 E N 2.557 122.733 120.200 -0.040 0.000 2.406 35 E HA 0.217 4.567 4.350 0.000 0.000 0.258 35 E C -0.546 176.028 176.600 -0.043 0.000 1.043 35 E CA 0.563 56.935 56.400 -0.047 0.000 0.929 35 E CB -0.223 29.453 29.700 -0.040 0.000 0.969 35 E HN 0.459 nan 8.360 nan 0.000 0.462 36 M N 1.405 120.975 119.600 -0.049 0.000 3.122 36 M HA 0.333 4.813 4.480 0.000 0.000 0.267 36 M C -2.030 174.244 176.300 -0.042 0.000 0.971 36 M CA -1.131 54.143 55.300 -0.044 0.000 0.788 36 M CB 1.371 33.935 32.600 -0.060 0.000 1.611 36 M HN 0.185 nan 8.290 nan 0.000 0.560 37 D N 2.121 122.505 120.400 -0.026 0.000 2.408 37 D HA 0.657 5.297 4.640 0.000 0.000 0.243 37 D C -0.719 175.515 176.300 -0.109 0.000 1.075 37 D CA -0.527 53.480 54.000 0.013 0.000 0.832 37 D CB 1.438 42.331 40.800 0.155 0.000 1.162 37 D HN 0.849 nan 8.370 nan 0.000 0.515 38 L N -0.859 120.148 121.223 -0.361 0.000 2.299 38 L HA 0.841 5.181 4.340 0.000 0.000 0.268 38 L C -2.401 174.359 176.870 -0.185 0.000 1.012 38 L CA -2.484 52.155 54.840 -0.335 0.000 0.816 38 L CB -0.269 41.496 42.059 -0.490 0.000 1.355 38 L HN 0.029 nan 8.230 nan 0.000 0.457 39 P HA 0.408 nan 4.420 nan 0.000 0.262 39 P C -0.023 177.345 177.300 0.114 0.000 1.199 39 P CA 0.785 63.897 63.100 0.021 0.000 0.763 39 P CB 0.260 31.962 31.700 0.004 0.000 0.790 40 G N 2.227 111.153 108.800 0.211 0.000 2.381 40 G HA2 -0.016 3.944 3.960 0.000 0.000 0.672 40 G HA3 -0.016 3.944 3.960 0.000 0.000 0.672 40 G C -1.235 173.886 174.900 0.369 0.000 1.324 40 G CA -1.105 44.164 45.100 0.281 0.000 0.975 40 G HN 0.415 nan 8.290 nan 0.000 0.593 41 R N -0.487 120.130 120.500 0.196 0.000 2.549 41 R HA 0.656 4.996 4.340 0.000 0.000 0.267 41 R C 0.055 176.328 176.300 -0.045 0.000 1.045 41 R CA -0.260 55.865 56.100 0.043 0.000 1.115 41 R CB 1.352 31.626 30.300 -0.043 0.000 1.121 41 R HN 0.877 nan 8.270 nan 0.000 0.543 42 W N 0.291 121.398 121.300 -0.321 0.000 2.975 42 W HA 0.562 5.222 4.660 0.000 0.000 0.342 42 W C -1.031 175.355 176.519 -0.221 0.000 1.168 42 W CA -0.975 56.109 57.345 -0.436 0.000 1.141 42 W CB 0.874 29.814 29.460 -0.867 0.000 1.445 42 W HN 0.494 nan 8.180 nan 0.000 0.560 43 K N 0.539 121.019 120.400 0.133 0.000 2.378 43 K HA 0.800 5.120 4.320 0.000 0.000 0.244 43 K C -2.990 173.790 176.600 0.299 0.000 1.039 43 K CA -1.872 54.455 56.287 0.066 0.000 0.863 43 K CB 1.951 34.454 32.500 0.005 0.000 1.326 43 K HN -0.005 nan 8.250 nan 0.000 0.460 44 P HA 0.421 nan 4.420 nan 0.000 0.285 44 P C -1.656 175.719 177.300 0.124 0.000 1.280 44 P CA -0.758 62.477 63.100 0.225 0.000 0.862 44 P CB 1.179 32.989 31.700 0.183 0.000 1.153 45 K N 0.872 121.333 120.400 0.101 0.000 2.572 45 K HA 0.534 4.854 4.320 0.000 0.000 0.263 45 K C -1.746 174.900 176.600 0.077 0.000 0.932 45 K CA -0.498 55.835 56.287 0.077 0.000 0.838 45 K CB 1.504 34.044 32.500 0.067 0.000 1.366 45 K HN 0.339 nan 8.250 nan 0.000 0.425 46 I N 6.240 126.867 120.570 0.094 0.000 2.411 46 I HA 0.351 4.521 4.170 0.000 0.000 0.284 46 I C -0.037 176.192 176.117 0.187 0.000 1.012 46 I CA -0.907 60.474 61.300 0.135 0.000 1.119 46 I CB 1.172 39.255 38.000 0.138 0.000 1.261 46 I HN 0.513 nan 8.210 nan 0.000 0.448 47 I N 2.757 123.409 120.570 0.137 0.000 2.924 47 I HA 0.898 5.068 4.170 0.000 0.000 0.316 47 I C 0.489 176.583 176.117 -0.039 0.000 1.014 47 I CA -0.670 60.674 61.300 0.073 0.000 1.106 47 I CB 1.498 39.502 38.000 0.008 0.000 1.311 47 I HN 0.466 nan 8.210 nan 0.000 0.502 48 G N 0.311 108.944 108.800 -0.279 0.000 2.489 48 G HA2 0.768 4.729 3.960 0.000 0.000 0.327 48 G HA3 0.768 4.729 3.960 0.000 0.000 0.327 48 G C -0.766 173.898 174.900 -0.394 0.000 1.189 48 G CA -0.644 44.013 45.100 -0.738 0.000 0.962 48 G HN 1.070 nan 8.290 nan 0.000 0.486 49 G N -1.193 107.374 108.800 -0.389 0.000 2.721 49 G HA2 0.423 4.383 3.960 0.000 0.000 0.296 49 G HA3 0.423 4.383 3.960 0.000 0.000 0.296 49 G C 0.556 175.341 174.900 -0.192 0.000 1.383 49 G CA -0.508 44.464 45.100 -0.212 0.000 0.788 49 G HN 0.610 nan 8.290 nan 0.000 0.500 50 I N -0.056 120.443 120.570 -0.117 0.000 2.315 50 I HA 0.066 4.236 4.170 0.000 0.000 0.248 50 I C 1.894 177.970 176.117 -0.068 0.000 1.117 50 I CA 1.371 62.621 61.300 -0.084 0.000 1.404 50 I CB 0.162 38.127 38.000 -0.058 0.000 1.071 50 I HN 0.467 nan 8.210 nan 0.000 0.419 51 G N 0.649 109.411 108.800 -0.062 0.000 3.939 51 G HA2 0.481 4.441 3.960 0.000 0.000 0.268 51 G HA3 0.481 4.441 3.960 0.000 0.000 0.268 51 G C 0.322 175.204 174.900 -0.029 0.000 1.172 51 G CA 0.257 45.336 45.100 -0.035 0.000 1.614 51 G HN 0.678 nan 8.290 nan 0.000 0.639 52 G N 0.193 108.967 108.800 -0.042 0.000 2.681 52 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 52 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 52 G C -0.499 174.334 174.900 -0.112 0.000 1.353 52 G CA -0.891 44.217 45.100 0.013 0.000 0.872 52 G HN 0.450 nan 8.290 nan 0.000 0.557 53 F N -0.574 119.375 119.950 -0.002 0.000 2.421 53 F HA 0.651 5.178 4.527 -0.000 0.000 0.337 53 F C 0.865 176.663 175.800 -0.002 0.000 1.105 53 F CA -0.400 57.599 58.000 -0.001 0.000 1.049 53 F CB 1.999 40.999 39.000 0.001 0.000 1.139 53 F HN 0.445 nan 8.300 nan 0.000 0.479 54 V N 3.679 123.671 119.914 0.130 0.000 3.019 54 V HA 0.521 4.641 4.120 0.000 0.000 0.317 54 V C -1.090 175.052 176.094 0.080 0.000 1.094 54 V CA -0.883 61.462 62.300 0.075 0.000 1.000 54 V CB 2.188 34.021 31.823 0.017 0.000 1.060 54 V HN 0.746 nan 8.190 nan 0.000 0.443 55 K N 2.862 123.290 120.400 0.046 0.000 2.274 55 K HA 0.739 5.059 4.320 0.000 0.000 0.262 55 K C -1.122 175.474 176.600 -0.007 0.000 0.961 55 K CA -0.504 55.804 56.287 0.036 0.000 0.833 55 K CB 1.658 34.181 32.500 0.039 0.000 1.102 55 K HN 0.697 nan 8.250 nan 0.000 0.436 56 V N 0.554 120.460 119.914 -0.014 0.000 3.102 56 V HA 0.636 4.756 4.120 0.000 0.000 0.312 56 V C -0.831 175.194 176.094 -0.116 0.000 1.135 56 V CA -1.358 60.898 62.300 -0.073 0.000 1.022 56 V CB 1.738 33.538 31.823 -0.038 0.000 1.056 56 V HN 0.731 nan 8.190 nan 0.000 0.436 57 R N 1.097 121.442 120.500 -0.260 0.000 2.428 57 R HA 0.548 4.888 4.340 0.000 0.000 0.294 57 R C -0.498 175.742 176.300 -0.100 0.000 1.000 57 R CA -0.397 55.471 56.100 -0.388 0.000 0.960 57 R CB 1.362 31.059 30.300 -1.004 0.000 1.076 57 R HN 0.861 nan 8.270 nan 0.000 0.475 58 Q N 2.771 122.587 119.800 0.027 0.000 2.347 58 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 58 Q C -1.484 174.553 176.000 0.061 0.000 0.980 58 Q CA -0.541 55.305 55.803 0.071 0.000 0.867 58 Q CB 0.871 29.659 28.738 0.084 0.000 1.242 58 Q HN 0.583 nan 8.270 nan 0.000 0.453 59 Y N 2.868 123.222 120.300 0.091 0.000 2.417 59 Y HA 0.226 4.776 4.550 -0.000 0.000 0.336 59 Y C -0.157 175.784 175.900 0.068 0.000 0.961 59 Y CA -0.711 57.449 58.100 0.100 0.000 1.215 59 Y CB 1.114 39.615 38.460 0.068 0.000 1.120 59 Y HN 0.591 nan 8.280 nan 0.000 0.499 60 D N 2.449 122.959 120.400 0.184 0.000 2.329 60 D HA 0.094 4.734 4.640 0.000 0.000 0.246 60 D C -0.141 176.225 176.300 0.110 0.000 1.111 60 D CA -0.128 53.943 54.000 0.119 0.000 0.941 60 D CB 0.825 41.674 40.800 0.081 0.000 1.169 60 D HN 0.537 nan 8.370 nan 0.000 0.441 61 Q N -0.117 119.729 119.800 0.076 0.000 2.417 61 Q HA -0.183 4.157 4.340 0.000 0.000 0.350 61 Q C -0.538 175.498 176.000 0.060 0.000 1.364 61 Q CA 0.408 56.246 55.803 0.059 0.000 1.024 61 Q CB -0.809 27.957 28.738 0.047 0.000 1.235 61 Q HN 0.305 nan 8.270 nan 0.000 0.388 62 I N 1.573 122.178 120.570 0.058 0.000 2.437 62 I HA 0.380 4.550 4.170 0.000 0.000 0.298 62 I C -1.845 174.285 176.117 0.022 0.000 0.984 62 I CA -2.555 58.769 61.300 0.040 0.000 1.214 62 I CB 0.940 38.956 38.000 0.027 0.000 1.365 62 I HN 0.042 nan 8.210 nan 0.000 0.469 63 P HA 0.482 nan 4.420 nan 0.000 0.297 63 P C -0.966 176.336 177.300 0.004 0.000 1.342 63 P CA -0.347 62.760 63.100 0.012 0.000 0.801 63 P CB 1.218 32.926 31.700 0.012 0.000 0.920 64 I N 2.192 122.767 120.570 0.008 0.000 2.465 64 I HA 0.281 4.451 4.170 0.000 0.000 0.291 64 I C 0.732 176.861 176.117 0.019 0.000 1.014 64 I CA -0.527 60.776 61.300 0.005 0.000 1.093 64 I CB 2.504 40.505 38.000 0.001 0.000 1.267 64 I HN 0.286 nan 8.210 nan 0.000 0.431 65 E N 6.930 127.143 120.200 0.021 0.000 2.206 65 E HA 0.346 4.696 4.350 0.000 0.000 0.244 65 E C -0.742 175.892 176.600 0.057 0.000 1.055 65 E CA -0.402 56.022 56.400 0.039 0.000 0.970 65 E CB 0.337 30.052 29.700 0.025 0.000 1.256 65 E HN 0.489 nan 8.360 nan 0.000 0.456 66 I N 2.999 123.612 120.570 0.072 0.000 2.517 66 I HA -0.068 4.102 4.170 0.000 0.000 0.285 66 I C 0.809 177.030 176.117 0.172 0.000 1.106 66 I CA -0.485 60.861 61.300 0.077 0.000 1.402 66 I CB 0.395 38.410 38.000 0.024 0.000 1.399 66 I HN 0.688 nan 8.210 nan 0.000 0.535 67 C N 4.511 123.888 119.300 0.129 0.000 4.233 67 C HA -0.193 4.267 4.460 0.000 0.000 0.292 67 C C 1.543 176.617 174.990 0.141 0.000 1.469 67 C CA 0.408 59.522 59.018 0.160 0.000 2.013 67 C CB -2.837 25.045 27.740 0.236 0.000 1.282 67 C HN 1.320 nan 8.230 nan 0.000 0.796 68 G N -1.741 107.108 108.800 0.082 0.000 2.232 68 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 68 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 68 G C -0.383 174.459 174.900 -0.097 0.000 0.996 68 G CA 0.307 45.376 45.100 -0.052 0.000 0.626 68 G HN 0.884 nan 8.290 nan 0.000 0.509 69 H N 1.264 120.334 119.070 -0.001 0.000 2.652 69 H HA 0.642 5.198 4.556 0.000 0.000 0.298 69 H C 0.122 175.449 175.328 -0.001 0.000 1.076 69 H CA -0.324 55.724 56.048 -0.000 0.000 1.360 69 H CB 1.040 30.802 29.762 -0.000 0.000 1.421 69 H HN 0.075 nan 8.280 nan 0.000 0.464 70 K N 2.788 123.246 120.400 0.096 0.000 2.349 70 K HA 0.318 4.638 4.320 0.000 0.000 0.288 70 K C -0.233 176.403 176.600 0.060 0.000 1.058 70 K CA -0.393 55.930 56.287 0.060 0.000 0.953 70 K CB 0.473 32.992 32.500 0.033 0.000 0.997 70 K HN 0.502 nan 8.250 nan 0.000 0.477 71 V N 0.125 120.066 119.914 0.046 0.000 3.141 71 V HA 0.685 4.805 4.120 0.000 0.000 0.312 71 V C -0.474 175.634 176.094 0.022 0.000 1.157 71 V CA -1.080 61.238 62.300 0.031 0.000 1.041 71 V CB 1.787 33.622 31.823 0.021 0.000 1.071 71 V HN 0.576 nan 8.190 nan 0.000 0.441 72 I N 0.248 120.829 120.570 0.019 0.000 2.828 72 I HA 0.978 5.148 4.170 0.000 0.000 0.302 72 I C 0.371 176.499 176.117 0.019 0.000 1.101 72 I CA 0.379 61.691 61.300 0.020 0.000 1.031 72 I CB 2.311 40.324 38.000 0.022 0.000 1.231 72 I HN 1.356 nan 8.210 nan 0.000 0.427 73 G N 1.249 110.064 108.800 0.025 0.000 2.320 73 G HA2 0.331 4.291 3.960 0.000 0.000 0.297 73 G HA3 0.331 4.291 3.960 0.000 0.000 0.297 73 G C -1.048 173.876 174.900 0.041 0.000 1.344 73 G CA -0.375 44.742 45.100 0.028 0.000 0.851 73 G HN 0.620 nan 8.290 nan 0.000 0.567 74 T N -1.828 112.753 114.554 0.045 0.000 2.794 74 T HA 0.569 4.919 4.350 0.000 0.000 0.296 74 T C -0.125 174.612 174.700 0.061 0.000 0.949 74 T CA -0.428 61.711 62.100 0.065 0.000 1.101 74 T CB 1.567 70.472 68.868 0.063 0.000 0.905 74 T HN 1.591 nan 8.240 nan 0.000 0.516 75 V N 5.790 125.754 119.914 0.084 0.000 2.417 75 V HA 0.561 4.681 4.120 0.000 0.000 0.291 75 V C -0.467 175.692 176.094 0.108 0.000 1.024 75 V CA -1.111 61.228 62.300 0.065 0.000 0.861 75 V CB 1.067 32.907 31.823 0.028 0.000 0.985 75 V HN 0.929 nan 8.190 nan 0.000 0.436 76 L N 6.424 127.688 121.223 0.068 0.000 2.360 76 L HA 0.706 5.046 4.340 0.000 0.000 0.271 76 L C -0.591 176.306 176.870 0.046 0.000 1.057 76 L CA -0.725 54.155 54.840 0.066 0.000 0.803 76 L CB 1.837 43.914 42.059 0.031 0.000 1.207 76 L HN 0.366 nan 8.230 nan 0.000 0.445 77 V N 1.093 121.026 119.914 0.032 0.000 2.686 77 V HA 0.908 5.028 4.120 0.000 0.000 0.306 77 V C 0.092 176.141 176.094 -0.076 0.000 1.065 77 V CA -0.041 62.252 62.300 -0.011 0.000 0.894 77 V CB 1.696 33.542 31.823 0.037 0.000 1.004 77 V HN 0.997 nan 8.190 nan 0.000 0.424 78 G N 5.564 114.324 108.800 -0.066 0.000 2.435 78 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 78 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 78 G C -3.346 171.524 174.900 -0.050 0.000 1.240 78 G CA -0.499 44.556 45.100 -0.075 0.000 0.872 78 G HN 0.457 nan 8.290 nan 0.000 0.480 79 P HA 0.401 nan 4.420 nan 0.000 0.286 79 P C -0.805 176.480 177.300 -0.025 0.000 1.321 79 P CA 0.350 63.433 63.100 -0.028 0.000 0.790 79 P CB 1.380 33.068 31.700 -0.021 0.000 0.897 80 T N 3.494 118.033 114.554 -0.024 0.000 2.932 80 T HA 0.452 4.802 4.350 0.000 0.000 0.318 80 T C -2.158 172.530 174.700 -0.020 0.000 1.265 80 T CA -1.713 60.373 62.100 -0.023 0.000 1.036 80 T CB 1.421 70.274 68.868 -0.025 0.000 1.209 80 T HN -0.052 nan 8.240 nan 0.000 0.484 81 P HA 0.100 nan 4.420 nan 0.000 0.215 81 P C 0.326 177.617 177.300 -0.015 0.000 1.157 81 P CA 0.953 64.044 63.100 -0.016 0.000 0.863 81 P CB 0.113 31.804 31.700 -0.015 0.000 0.787 82 T N -3.831 110.713 114.554 -0.017 0.000 2.916 82 T HA 0.427 4.777 4.350 0.000 0.000 0.292 82 T C -0.344 174.345 174.700 -0.018 0.000 1.064 82 T CA -1.069 61.021 62.100 -0.016 0.000 1.011 82 T CB 0.891 69.750 68.868 -0.014 0.000 1.152 82 T HN -0.290 nan 8.240 nan 0.000 0.510 83 N N 0.778 119.467 118.700 -0.017 0.000 2.497 83 N HA 0.440 5.180 4.740 0.000 0.000 0.271 83 N C -0.894 174.605 175.510 -0.017 0.000 1.142 83 N CA -0.297 52.741 53.050 -0.019 0.000 0.965 83 N CB 0.427 38.902 38.487 -0.019 0.000 1.077 83 N HN 0.563 nan 8.380 nan 0.000 0.462 84 I N 2.726 123.286 120.570 -0.018 0.000 2.404 84 I HA 0.307 4.477 4.170 0.000 0.000 0.293 84 I C -0.217 175.891 176.117 -0.016 0.000 0.992 84 I CA -0.578 60.711 61.300 -0.017 0.000 1.149 84 I CB 1.581 39.569 38.000 -0.020 0.000 1.315 84 I HN 0.206 nan 8.210 nan 0.000 0.446 85 I N 5.597 126.158 120.570 -0.015 0.000 2.328 85 I HA 0.388 4.558 4.170 0.000 0.000 0.287 85 I C 0.753 176.860 176.117 -0.016 0.000 1.012 85 I CA -0.014 61.277 61.300 -0.015 0.000 1.195 85 I CB 0.626 38.617 38.000 -0.016 0.000 1.350 85 I HN 0.636 nan 8.210 nan 0.000 0.464 86 G N 5.660 114.452 108.800 -0.014 0.000 2.537 86 G HA2 0.377 4.337 3.960 0.000 0.000 0.297 86 G HA3 0.377 4.337 3.960 0.000 0.000 0.297 86 G C 0.883 175.774 174.900 -0.015 0.000 1.310 86 G CA -0.493 44.598 45.100 -0.015 0.000 1.027 86 G HN 0.566 nan 8.290 nan 0.000 0.505 87 R N 0.102 120.593 120.500 -0.014 0.000 2.120 87 R HA -0.135 4.205 4.340 0.000 0.000 0.234 87 R C 2.414 178.707 176.300 -0.013 0.000 1.123 87 R CA 1.441 57.532 56.100 -0.014 0.000 0.975 87 R CB -0.195 30.099 30.300 -0.011 0.000 0.866 87 R HN 0.696 nan 8.270 nan 0.000 0.446 88 N N 1.392 120.087 118.700 -0.008 0.000 2.104 88 N HA -0.200 4.540 4.740 0.000 0.000 0.190 88 N C 1.477 176.982 175.510 -0.008 0.000 1.024 88 N CA 1.550 54.597 53.050 -0.004 0.000 0.853 88 N CB -0.374 38.115 38.487 0.003 0.000 1.008 88 N HN 0.287 nan 8.380 nan 0.000 0.424 89 L N -0.269 120.947 121.223 -0.011 0.000 2.607 89 L HA 0.264 4.604 4.340 0.000 0.000 0.228 89 L C 2.125 178.974 176.870 -0.035 0.000 1.123 89 L CA -0.104 54.726 54.840 -0.017 0.000 0.890 89 L CB 0.042 42.093 42.059 -0.013 0.000 1.103 89 L HN 0.054 nan 8.230 nan 0.000 0.468 90 L N -0.280 120.922 121.223 -0.035 0.000 2.127 90 L HA -0.106 4.234 4.340 0.000 0.000 0.203 90 L C 2.769 179.604 176.870 -0.058 0.000 1.080 90 L CA 1.622 56.432 54.840 -0.050 0.000 0.768 90 L CB -0.604 41.432 42.059 -0.038 0.000 0.924 90 L HN 0.380 nan 8.230 nan 0.000 0.444 91 T N -3.279 111.251 114.554 -0.040 0.000 2.803 91 T HA -0.226 4.124 4.350 0.000 0.000 0.269 91 T C 1.790 176.464 174.700 -0.044 0.000 1.052 91 T CA 0.872 62.950 62.100 -0.037 0.000 1.136 91 T CB -0.254 68.600 68.868 -0.023 0.000 0.864 91 T HN 0.244 nan 8.240 nan 0.000 0.467 92 Q N 1.244 121.017 119.800 -0.044 0.000 2.170 92 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 92 Q C 2.427 178.382 176.000 -0.075 0.000 0.976 92 Q CA 1.300 57.078 55.803 -0.041 0.000 0.858 92 Q CB -0.382 28.342 28.738 -0.025 0.000 0.907 92 Q HN 0.898 nan 8.270 nan 0.000 0.433 93 I N -4.274 116.211 120.570 -0.143 0.000 3.883 93 I HA 0.365 4.535 4.170 0.000 0.000 0.326 93 I C 0.796 176.769 176.117 -0.240 0.000 1.283 93 I CA 0.511 61.626 61.300 -0.309 0.000 1.161 93 I CB -0.001 37.683 38.000 -0.527 0.000 1.012 93 I HN 0.099 nan 8.210 nan 0.000 0.421 94 G N 1.537 110.265 108.800 -0.121 0.000 2.182 94 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 94 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 94 G C 0.151 175.010 174.900 -0.069 0.000 1.042 94 G CA 0.059 45.114 45.100 -0.074 0.000 0.775 94 G HN 0.561 nan 8.290 nan 0.000 0.501 95 C N 1.413 120.667 119.300 -0.076 0.000 2.601 95 C HA 0.824 5.284 4.460 0.000 0.000 0.409 95 C C 1.123 176.089 174.990 -0.039 0.000 1.293 95 C CA 0.952 59.936 59.018 -0.057 0.000 2.101 95 C CB -0.117 27.589 27.740 -0.056 0.000 2.639 95 C HN 1.085 nan 8.230 nan 0.000 0.592 96 T N 4.566 119.101 114.554 -0.032 0.000 2.843 96 T HA 0.595 4.945 4.350 0.000 0.000 0.302 96 T C -1.254 173.432 174.700 -0.023 0.000 1.232 96 T CA -0.910 61.171 62.100 -0.032 0.000 1.009 96 T CB 0.979 69.822 68.868 -0.041 0.000 1.254 96 T HN 0.323 nan 8.240 nan 0.000 0.504 97 L N 1.862 123.069 121.223 -0.026 0.000 2.322 97 L HA 0.657 4.997 4.340 0.000 0.000 0.279 97 L C -0.239 176.579 176.870 -0.088 0.000 1.036 97 L CA -0.528 54.313 54.840 0.001 0.000 0.807 97 L CB 1.003 43.100 42.059 0.065 0.000 1.226 97 L HN 0.862 nan 8.230 nan 0.000 0.433 98 N N 2.488 121.152 118.700 -0.059 0.000 2.308 98 N HA 0.767 5.507 4.740 0.000 0.000 0.283 98 N C -1.221 174.260 175.510 -0.048 0.000 1.105 98 N CA -0.496 52.440 53.050 -0.191 0.000 0.840 98 N CB 2.497 40.937 38.487 -0.080 0.000 1.633 98 N HN 0.417 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574