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 1u8g_1_A 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 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.135 63.100 0.058 0.000 0.800 1 P CB 0.000 31.737 31.700 0.062 0.000 0.726 2 Q N 1.908 121.730 119.800 0.038 0.000 2.267 2 Q HA 0.565 4.905 4.340 0.000 0.000 0.255 2 Q C -0.957 175.067 176.000 0.040 0.000 0.923 2 Q CA -0.429 55.395 55.803 0.036 0.000 0.925 2 Q CB 0.696 29.457 28.738 0.038 0.000 1.195 2 Q HN 0.441 nan 8.270 nan 0.000 0.417 3 I N 4.616 125.207 120.570 0.035 0.000 2.448 3 I HA 0.183 4.353 4.170 0.000 0.000 0.281 3 I C 0.418 176.557 176.117 0.037 0.000 1.027 3 I CA -0.773 60.550 61.300 0.038 0.000 1.111 3 I CB 1.614 39.628 38.000 0.023 0.000 1.236 3 I HN 0.743 nan 8.210 nan 0.000 0.452 4 T N 3.279 117.874 114.554 0.069 0.000 2.701 4 T HA 0.367 4.718 4.350 0.000 0.000 0.303 4 T C 0.583 175.288 174.700 0.008 0.000 1.030 4 T CA -0.246 61.892 62.100 0.062 0.000 1.010 4 T CB 1.230 70.226 68.868 0.213 0.000 1.007 4 T HN 0.505 nan 8.240 nan 0.000 0.532 5 L N -0.681 120.443 121.223 -0.166 0.000 3.069 5 L HA 0.328 4.669 4.340 0.000 0.000 0.271 5 L C 1.192 177.925 176.870 -0.229 0.000 1.201 5 L CA -0.538 54.179 54.840 -0.205 0.000 1.015 5 L CB -0.069 41.838 42.059 -0.254 0.000 1.371 5 L HN 0.756 nan 8.230 nan 0.000 0.574 6 W N 1.235 122.532 121.300 -0.006 0.000 2.392 6 W HA -0.073 4.587 4.660 0.000 0.000 0.279 6 W C 0.994 177.508 176.519 -0.007 0.000 1.225 6 W CA 0.266 57.607 57.345 -0.006 0.000 1.233 6 W CB -0.071 29.386 29.460 -0.004 0.000 1.122 6 W HN 0.234 nan 8.180 nan 0.000 0.561 7 Q N -0.573 119.332 119.800 0.175 0.000 2.496 7 Q HA 0.460 4.800 4.340 0.000 0.000 0.286 7 Q C -0.365 175.658 176.000 0.038 0.000 1.103 7 Q CA -1.335 54.524 55.803 0.093 0.000 0.813 7 Q CB 0.886 29.676 28.738 0.087 0.000 1.444 7 Q HN -0.131 nan 8.270 nan 0.000 0.443 8 R N 2.088 122.600 120.500 0.020 0.000 2.486 8 R HA -0.011 4.329 4.340 0.000 0.000 0.304 8 R C -1.855 174.449 176.300 0.007 0.000 0.913 8 R CA -0.446 55.656 56.100 0.004 0.000 1.124 8 R CB -0.383 29.918 30.300 0.002 0.000 0.891 8 R HN 0.407 nan 8.270 nan 0.000 0.410 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.573 176.726 177.300 -0.002 0.000 1.791 9 P CA 0.189 63.288 63.100 -0.002 0.000 1.020 9 P CB 0.099 31.791 31.700 -0.014 0.000 1.977 10 L N 2.395 123.620 121.223 0.003 0.000 2.305 10 L HA 0.389 4.729 4.340 0.000 0.000 0.281 10 L C 0.844 177.716 176.870 0.005 0.000 1.085 10 L CA -0.602 54.239 54.840 0.002 0.000 0.813 10 L CB 1.383 43.445 42.059 0.004 0.000 1.157 10 L HN 0.100 nan 8.230 nan 0.000 0.436 11 V N -0.635 119.280 119.914 0.002 0.000 3.102 11 V HA 0.692 4.813 4.120 0.000 0.000 0.312 11 V C -0.113 175.984 176.094 0.005 0.000 1.135 11 V CA -0.763 61.540 62.300 0.006 0.000 1.022 11 V CB 1.861 33.687 31.823 0.004 0.000 1.056 11 V HN 0.748 nan 8.190 nan 0.000 0.436 12 T N 1.283 115.843 114.554 0.010 0.000 2.771 12 T HA 0.732 5.082 4.350 0.000 0.000 0.291 12 T C -0.227 174.478 174.700 0.009 0.000 0.954 12 T CA -0.341 61.764 62.100 0.007 0.000 1.045 12 T CB 0.623 69.496 68.868 0.009 0.000 0.917 12 T HN 1.354 nan 8.240 nan 0.000 0.484 13 I N 0.055 120.626 120.570 0.001 0.000 2.693 13 I HA 0.740 4.910 4.170 0.000 0.000 0.303 13 I C -0.660 175.453 176.117 -0.005 0.000 1.025 13 I CA -1.340 59.959 61.300 -0.000 0.000 1.086 13 I CB 2.229 40.224 38.000 -0.008 0.000 1.268 13 I HN 0.674 nan 8.210 nan 0.000 0.440 14 K N 6.254 126.652 120.400 -0.004 0.000 2.376 14 K HA 0.731 5.051 4.320 0.000 0.000 0.257 14 K C -1.843 174.747 176.600 -0.016 0.000 0.939 14 K CA -0.705 55.576 56.287 -0.010 0.000 0.809 14 K CB 2.261 34.758 32.500 -0.005 0.000 1.121 14 K HN 0.877 nan 8.250 nan 0.000 0.425 15 I N 2.208 122.761 120.570 -0.028 0.000 2.722 15 I HA 0.336 4.506 4.170 0.000 0.000 0.292 15 I C 0.295 176.380 176.117 -0.054 0.000 1.267 15 I CA 0.050 61.326 61.300 -0.041 0.000 1.036 15 I CB 1.940 39.910 38.000 -0.050 0.000 1.281 15 I HN 0.863 nan 8.210 nan 0.000 0.423 16 G N 4.583 113.347 108.800 -0.061 0.000 2.321 16 G HA2 -0.113 3.847 3.960 0.000 0.000 0.287 16 G HA3 -0.113 3.847 3.960 0.000 0.000 0.287 16 G C 1.138 176.011 174.900 -0.045 0.000 1.018 16 G CA 0.831 45.892 45.100 -0.065 0.000 0.855 16 G HN 2.228 nan 8.290 nan 0.000 0.507 17 G N -2.133 106.648 108.800 -0.032 0.000 2.220 17 G HA2 -0.292 3.668 3.960 0.000 0.000 0.269 17 G HA3 -0.292 3.668 3.960 0.000 0.000 0.269 17 G C 0.400 175.286 174.900 -0.023 0.000 0.977 17 G CA 1.403 46.489 45.100 -0.023 0.000 0.634 17 G HN 1.164 nan 8.290 nan 0.000 0.539 18 Q N -0.495 119.287 119.800 -0.030 0.000 2.215 18 Q HA 0.764 5.105 4.340 0.000 0.000 0.256 18 Q C 0.192 176.178 176.000 -0.023 0.000 0.972 18 Q CA -0.758 55.029 55.803 -0.027 0.000 0.889 18 Q CB 1.521 30.238 28.738 -0.034 0.000 1.281 18 Q HN 0.369 nan 8.270 nan 0.000 0.456 19 L N 1.059 122.271 121.223 -0.019 0.000 2.317 19 L HA 0.608 4.949 4.340 0.000 0.000 0.281 19 L C -0.270 176.591 176.870 -0.016 0.000 1.024 19 L CA -0.686 54.145 54.840 -0.015 0.000 0.810 19 L CB 0.947 43.000 42.059 -0.010 0.000 1.240 19 L HN 0.433 nan 8.230 nan 0.000 0.427 20 K N 1.757 122.148 120.400 -0.016 0.000 2.509 20 K HA 0.487 4.807 4.320 0.000 0.000 0.266 20 K C -1.281 175.312 176.600 -0.011 0.000 0.987 20 K CA -0.938 55.340 56.287 -0.016 0.000 0.868 20 K CB 2.929 35.416 32.500 -0.022 0.000 1.421 20 K HN 0.498 nan 8.250 nan 0.000 0.444 21 E N 0.475 120.668 120.200 -0.011 0.000 2.231 21 E HA 0.572 4.922 4.350 0.000 0.000 0.277 21 E C -1.217 175.376 176.600 -0.011 0.000 0.999 21 E CA -0.518 55.877 56.400 -0.008 0.000 0.827 21 E CB 1.737 31.434 29.700 -0.005 0.000 1.101 21 E HN 0.594 nan 8.360 nan 0.000 0.393 22 A N 2.735 125.549 122.820 -0.010 0.000 2.594 22 A HA 0.562 4.882 4.320 0.000 0.000 0.291 22 A C -1.860 175.716 177.584 -0.013 0.000 1.105 22 A CA -0.722 51.307 52.037 -0.013 0.000 0.694 22 A CB 1.167 20.158 19.000 -0.016 0.000 1.291 22 A HN 0.476 nan 8.150 nan 0.000 0.410 23 L N 1.021 122.234 121.223 -0.016 0.000 2.272 23 L HA 0.563 4.903 4.340 0.000 0.000 0.289 23 L C -0.807 176.050 176.870 -0.021 0.000 1.032 23 L CA -0.300 54.530 54.840 -0.017 0.000 0.810 23 L CB 0.801 42.849 42.059 -0.019 0.000 1.205 23 L HN 0.583 nan 8.230 nan 0.000 0.422 24 L N 5.034 126.244 121.223 -0.021 0.000 2.433 24 L HA 0.245 4.586 4.340 0.000 0.000 0.275 24 L C -0.326 176.527 176.870 -0.028 0.000 1.128 24 L CA 0.093 54.918 54.840 -0.025 0.000 0.875 24 L CB 0.222 42.266 42.059 -0.026 0.000 1.171 24 L HN 0.597 nan 8.230 nan 0.000 0.463 25 D N 2.102 122.485 120.400 -0.029 0.000 2.404 25 D HA 0.091 4.731 4.640 0.000 0.000 0.267 25 D C 1.198 177.480 176.300 -0.030 0.000 1.194 25 D CA -0.354 53.627 54.000 -0.031 0.000 0.910 25 D CB 1.240 42.022 40.800 -0.031 0.000 1.090 25 D HN 0.588 nan 8.370 nan 0.000 0.511 26 T N -0.653 113.883 114.554 -0.031 0.000 3.007 26 T HA -0.021 4.330 4.350 0.000 0.000 0.270 26 T C 1.868 176.551 174.700 -0.027 0.000 1.107 26 T CA 0.762 62.846 62.100 -0.026 0.000 1.118 26 T CB -0.040 68.814 68.868 -0.023 0.000 0.889 26 T HN 0.282 nan 8.240 nan 0.000 0.506 27 G N 0.962 109.742 108.800 -0.034 0.000 2.625 27 G HA2 0.386 4.346 3.960 0.000 0.000 0.214 27 G HA3 0.386 4.346 3.960 0.000 0.000 0.214 27 G C 0.456 175.334 174.900 -0.037 0.000 1.132 27 G CA 0.151 45.229 45.100 -0.036 0.000 0.782 27 G HN 0.869 nan 8.290 nan 0.000 0.538 28 A N 0.243 123.044 122.820 -0.033 0.000 2.304 28 A HA 0.547 4.867 4.320 0.000 0.000 0.314 28 A C 0.632 178.201 177.584 -0.025 0.000 1.187 28 A CA -0.541 51.476 52.037 -0.033 0.000 0.810 28 A CB 1.044 20.025 19.000 -0.032 0.000 1.183 28 A HN 0.047 nan 8.150 nan 0.000 0.487 29 D N 1.036 121.422 120.400 -0.023 0.000 2.123 29 D HA -0.049 4.591 4.640 0.000 0.000 0.200 29 D C -0.044 176.251 176.300 -0.009 0.000 0.976 29 D CA 1.468 55.460 54.000 -0.014 0.000 0.831 29 D CB 0.285 41.078 40.800 -0.011 0.000 0.974 29 D HN 0.662 nan 8.370 nan 0.000 0.469 30 D N -0.420 119.973 120.400 -0.011 0.000 2.553 30 D HA 0.299 4.939 4.640 0.000 0.000 0.249 30 D C -0.366 175.930 176.300 -0.007 0.000 1.062 30 D CA -0.397 53.601 54.000 -0.003 0.000 1.085 30 D CB 1.245 42.048 40.800 0.005 0.000 1.350 30 D HN -0.279 nan 8.370 nan 0.000 0.575 31 T N 0.407 114.961 114.554 -0.001 0.000 2.779 31 T HA 0.536 4.886 4.350 0.000 0.000 0.280 31 T C -0.382 174.317 174.700 -0.002 0.000 0.987 31 T CA -0.519 61.578 62.100 -0.005 0.000 0.966 31 T CB 1.157 70.023 68.868 -0.002 0.000 0.933 31 T HN 0.083 nan 8.240 nan 0.000 0.442 32 V N 4.820 124.728 119.914 -0.010 0.000 2.686 32 V HA 0.564 4.684 4.120 0.000 0.000 0.306 32 V C -0.659 175.424 176.094 -0.018 0.000 1.065 32 V CA -0.843 61.451 62.300 -0.010 0.000 0.894 32 V CB 1.895 33.709 31.823 -0.015 0.000 1.004 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 3.371 124.581 121.223 -0.021 0.000 2.354 33 L HA 0.583 4.923 4.340 0.000 0.000 0.269 33 L C 0.395 177.245 176.870 -0.034 0.000 1.005 33 L CA -0.640 54.181 54.840 -0.032 0.000 0.819 33 L CB 2.158 44.190 42.059 -0.045 0.000 1.311 33 L HN 0.817 nan 8.230 nan 0.000 0.423 34 E N 2.066 122.246 120.200 -0.034 0.000 2.447 34 E HA -0.075 4.275 4.350 0.000 0.000 0.259 34 E C -0.556 176.017 176.600 -0.046 0.000 1.196 34 E CA -0.260 56.120 56.400 -0.034 0.000 0.995 34 E CB 0.571 30.253 29.700 -0.029 0.000 0.974 34 E HN 0.477 nan 8.360 nan 0.000 0.465 35 E N 0.778 120.953 120.200 -0.042 0.000 2.606 35 E HA 0.035 4.386 4.350 0.000 0.000 0.248 35 E C 0.012 176.578 176.600 -0.057 0.000 1.005 35 E CA 0.756 57.127 56.400 -0.050 0.000 0.946 35 E CB -0.093 29.584 29.700 -0.039 0.000 0.928 35 E HN 0.452 nan 8.360 nan 0.000 0.494 36 M N 0.517 120.070 119.600 -0.078 0.000 2.773 36 M HA 0.487 4.967 4.480 0.000 0.000 0.270 36 M C -1.404 174.825 176.300 -0.118 0.000 1.238 36 M CA -0.772 54.475 55.300 -0.088 0.000 0.832 36 M CB 1.941 34.483 32.600 -0.097 0.000 1.672 36 M HN 0.180 nan 8.290 nan 0.000 0.480 37 S N 2.396 118.030 115.700 -0.111 0.000 2.438 37 S HA 0.810 5.280 4.470 0.000 0.000 0.293 37 S C -0.702 173.792 174.600 -0.175 0.000 1.141 37 S CA -0.708 57.428 58.200 -0.107 0.000 1.080 37 S CB 0.721 63.886 63.200 -0.059 0.000 0.978 37 S HN 0.591 nan 8.310 nan 0.000 0.479 38 L N 3.354 124.425 121.223 -0.253 0.000 2.465 38 L HA 0.610 4.951 4.340 0.000 0.000 0.257 38 L C -2.274 174.458 176.870 -0.229 0.000 0.988 38 L CA -1.927 52.673 54.840 -0.399 0.000 0.827 38 L CB 2.774 44.261 42.059 -0.954 0.000 1.397 38 L HN 0.474 nan 8.230 nan 0.000 0.410 39 P HA 0.552 nan 4.420 nan 0.000 0.297 39 P C -0.200 177.231 177.300 0.218 0.000 1.307 39 P CA 0.018 63.155 63.100 0.062 0.000 0.773 39 P CB 1.259 32.975 31.700 0.026 0.000 1.265 40 G N -2.162 106.773 108.800 0.225 0.000 2.796 40 G HA2 0.223 4.184 3.960 0.000 0.000 0.571 40 G HA3 0.223 4.184 3.960 0.000 0.000 0.571 40 G C 0.002 175.090 174.900 0.313 0.000 1.370 40 G CA -0.194 45.056 45.100 0.250 0.000 0.856 40 G HN 0.763 nan 8.290 nan 0.000 0.538 41 R N -0.222 120.396 120.500 0.197 0.000 2.707 41 R HA 0.699 5.039 4.340 0.000 0.000 0.270 41 R C 0.586 176.953 176.300 0.113 0.000 1.083 41 R CA 1.013 57.177 56.100 0.108 0.000 1.182 41 R CB 0.291 30.591 30.300 0.001 0.000 1.084 41 R HN 2.116 nan 8.270 nan 0.000 0.528 42 W N -0.395 120.760 121.300 -0.242 0.000 3.573 42 W HA 0.554 5.214 4.660 0.000 0.000 0.306 42 W C -1.653 174.724 176.519 -0.237 0.000 1.227 42 W CA -1.540 55.574 57.345 -0.385 0.000 1.212 42 W CB 0.736 29.670 29.460 -0.876 0.000 1.331 42 W HN 0.534 nan 8.180 nan 0.000 0.524 43 K N 4.096 124.529 120.400 0.055 0.000 2.143 43 K HA 0.491 4.811 4.320 0.000 0.000 0.272 43 K C -1.995 174.730 176.600 0.210 0.000 1.001 43 K CA -1.438 54.856 56.287 0.012 0.000 0.915 43 K CB 1.198 33.696 32.500 -0.005 0.000 1.047 43 K HN 0.095 nan 8.250 nan 0.000 0.458 44 P HA 0.256 nan 4.420 nan 0.000 0.276 44 P C -1.285 176.092 177.300 0.129 0.000 1.261 44 P CA -0.499 62.752 63.100 0.251 0.000 0.800 44 P CB 0.972 32.802 31.700 0.218 0.000 1.066 45 K N -0.094 120.376 120.400 0.117 0.000 2.675 45 K HA 0.470 4.790 4.320 0.000 0.000 0.280 45 K C -1.608 175.049 176.600 0.094 0.000 0.993 45 K CA -0.480 55.861 56.287 0.090 0.000 0.863 45 K CB 1.142 33.691 32.500 0.082 0.000 1.438 45 K HN 0.379 nan 8.250 nan 0.000 0.389 46 M N 5.070 124.734 119.600 0.107 0.000 2.464 46 M HA 0.557 5.037 4.480 0.000 0.000 0.308 46 M C -0.415 175.995 176.300 0.184 0.000 1.127 46 M CA -1.039 54.352 55.300 0.151 0.000 0.913 46 M CB 1.702 34.406 32.600 0.175 0.000 1.689 46 M HN 0.593 nan 8.290 nan 0.000 0.445 47 I N -1.054 119.606 120.570 0.149 0.000 2.892 47 I HA 1.036 5.207 4.170 0.000 0.000 0.306 47 I C -0.531 175.461 176.117 -0.207 0.000 1.078 47 I CA -0.812 60.505 61.300 0.028 0.000 1.032 47 I CB 2.292 40.275 38.000 -0.028 0.000 1.229 47 I HN 0.712 nan 8.210 nan 0.000 0.435 48 G N 1.038 109.494 108.800 -0.573 0.000 2.481 48 G HA2 0.744 4.704 3.960 0.000 0.000 0.315 48 G HA3 0.744 4.704 3.960 0.000 0.000 0.315 48 G C -0.667 173.887 174.900 -0.576 0.000 1.231 48 G CA -0.408 43.962 45.100 -1.217 0.000 0.968 48 G HN 1.108 nan 8.290 nan 0.000 0.482 49 G N -0.619 107.916 108.800 -0.442 0.000 3.187 49 G HA2 0.412 4.373 3.960 0.000 0.000 0.175 49 G HA3 0.412 4.373 3.960 0.000 0.000 0.175 49 G C 1.067 175.856 174.900 -0.186 0.000 1.112 49 G CA -0.367 44.581 45.100 -0.254 0.000 0.821 49 G HN 0.529 nan 8.290 nan 0.000 0.636 50 I N 1.097 121.602 120.570 -0.108 0.000 2.148 50 I HA -0.247 3.923 4.170 0.000 0.000 0.229 50 I C 2.817 178.911 176.117 -0.038 0.000 0.993 50 I CA 2.129 63.392 61.300 -0.062 0.000 1.295 50 I CB -0.386 37.586 38.000 -0.047 0.000 1.004 50 I HN 0.495 nan 8.210 nan 0.000 0.386 51 G N -0.740 108.043 108.800 -0.028 0.000 2.708 51 G HA2 0.297 4.257 3.960 0.000 0.000 0.210 51 G HA3 0.297 4.257 3.960 0.000 0.000 0.210 51 G C 0.644 175.567 174.900 0.039 0.000 1.141 51 G CA 0.776 45.878 45.100 0.004 0.000 0.788 51 G HN 0.855 nan 8.290 nan 0.000 0.531 52 G N -1.051 107.763 108.800 0.024 0.000 2.204 52 G HA2 0.181 4.141 3.960 0.000 0.000 0.153 52 G HA3 0.181 4.141 3.960 0.000 0.000 0.153 52 G C -1.035 173.880 174.900 0.026 0.000 1.295 52 G CA -0.755 44.456 45.100 0.185 0.000 1.257 52 G HN 0.225 nan 8.290 nan 0.000 0.495 53 F N 0.988 120.939 119.950 0.002 0.000 2.593 53 F HA 0.850 5.378 4.527 0.001 0.000 0.320 53 F C 0.613 176.415 175.800 0.004 0.000 1.060 53 F CA -0.782 57.220 58.000 0.004 0.000 0.940 53 F CB 1.989 40.992 39.000 0.006 0.000 1.268 53 F HN 0.652 nan 8.300 nan 0.000 0.475 54 I N -1.522 119.137 120.570 0.149 0.000 2.828 54 I HA 0.860 5.030 4.170 0.000 0.000 0.302 54 I C -0.527 175.653 176.117 0.105 0.000 1.101 54 I CA -1.324 60.035 61.300 0.098 0.000 1.031 54 I CB 1.412 39.436 38.000 0.041 0.000 1.231 54 I HN 0.532 nan 8.210 nan 0.000 0.427 55 K N 3.588 124.036 120.400 0.079 0.000 2.234 55 K HA 0.759 5.079 4.320 0.000 0.000 0.282 55 K C -0.482 176.146 176.600 0.047 0.000 1.039 55 K CA -0.098 56.232 56.287 0.072 0.000 0.928 55 K CB 0.908 33.447 32.500 0.065 0.000 1.039 55 K HN 1.036 nan 8.250 nan 0.000 0.470 56 V N -1.240 118.703 119.914 0.049 0.000 3.040 56 V HA 0.736 4.856 4.120 0.000 0.000 0.312 56 V C -0.487 175.613 176.094 0.010 0.000 1.115 56 V CA -1.492 60.818 62.300 0.016 0.000 0.998 56 V CB 1.925 33.760 31.823 0.021 0.000 1.042 56 V HN 0.885 nan 8.190 nan 0.000 0.433 57 R N 1.801 122.247 120.500 -0.090 0.000 2.428 57 R HA 0.589 4.929 4.340 0.000 0.000 0.294 57 R C -0.656 175.616 176.300 -0.047 0.000 1.000 57 R CA -0.549 55.443 56.100 -0.181 0.000 0.960 57 R CB 1.486 31.253 30.300 -0.887 0.000 1.076 57 R HN 0.925 nan 8.270 nan 0.000 0.475 58 Q N 2.926 122.734 119.800 0.013 0.000 2.368 58 Q HA 0.244 4.584 4.340 0.000 0.000 0.263 58 Q C -1.600 174.414 176.000 0.022 0.000 1.009 58 Q CA -0.645 55.196 55.803 0.064 0.000 0.818 58 Q CB 0.889 29.676 28.738 0.081 0.000 1.239 58 Q HN 0.556 nan 8.270 nan 0.000 0.464 59 Y N 1.921 122.271 120.300 0.084 0.000 2.341 59 Y HA 0.348 4.898 4.550 0.000 0.000 0.337 59 Y C -0.034 175.904 175.900 0.063 0.000 1.014 59 Y CA -0.824 57.333 58.100 0.095 0.000 1.111 59 Y CB 1.295 39.789 38.460 0.056 0.000 1.194 59 Y HN 0.560 nan 8.280 nan 0.000 0.462 60 D N 2.648 123.164 120.400 0.194 0.000 2.253 60 D HA 0.152 4.792 4.640 0.000 0.000 0.249 60 D C -0.403 175.962 176.300 0.107 0.000 1.049 60 D CA -0.400 53.672 54.000 0.121 0.000 0.929 60 D CB 1.217 42.068 40.800 0.085 0.000 1.176 60 D HN 0.615 nan 8.370 nan 0.000 0.437 61 Q N 0.049 119.894 119.800 0.074 0.000 2.453 61 Q HA -0.165 4.175 4.340 0.000 0.000 0.330 61 Q C -0.559 175.474 176.000 0.054 0.000 1.417 61 Q CA 0.395 56.232 55.803 0.057 0.000 0.902 61 Q CB -0.978 27.790 28.738 0.051 0.000 1.154 61 Q HN 0.384 nan 8.270 nan 0.000 0.395 62 I N 0.828 121.426 120.570 0.047 0.000 2.392 62 I HA 0.338 4.508 4.170 0.000 0.000 0.295 62 I C 0.617 176.741 176.117 0.010 0.000 0.985 62 I CA -0.736 60.577 61.300 0.022 0.000 1.221 62 I CB 1.323 39.325 38.000 0.004 0.000 1.366 62 I HN 0.327 nan 8.210 nan 0.000 0.467 63 L N 6.809 128.034 121.223 0.002 0.000 2.350 63 L HA 0.552 4.892 4.340 0.000 0.000 0.275 63 L C -0.777 176.090 176.870 -0.005 0.000 1.099 63 L CA -0.343 54.499 54.840 0.003 0.000 0.808 63 L CB 1.704 43.765 42.059 0.003 0.000 1.149 63 L HN 0.555 nan 8.230 nan 0.000 0.442 64 I N 3.366 123.937 120.570 0.002 0.000 2.752 64 I HA 0.269 4.439 4.170 0.000 0.000 0.295 64 I C -1.184 174.939 176.117 0.011 0.000 1.219 64 I CA -0.448 60.851 61.300 -0.001 0.000 1.030 64 I CB 2.436 40.432 38.000 -0.006 0.000 1.259 64 I HN 0.650 nan 8.210 nan 0.000 0.423 65 E N 7.416 127.624 120.200 0.012 0.000 2.129 65 E HA 0.537 4.887 4.350 0.000 0.000 0.268 65 E C -1.587 175.033 176.600 0.033 0.000 0.900 65 E CA -0.586 55.831 56.400 0.030 0.000 0.755 65 E CB 1.316 31.031 29.700 0.025 0.000 1.117 65 E HN 0.495 nan 8.360 nan 0.000 0.410 66 I N 4.620 125.220 120.570 0.050 0.000 2.382 66 I HA 0.182 4.352 4.170 0.000 0.000 0.285 66 I C 0.000 176.160 176.117 0.072 0.000 1.007 66 I CA -0.643 60.676 61.300 0.031 0.000 1.142 66 I CB 1.423 39.418 38.000 -0.008 0.000 1.289 66 I HN 0.762 nan 8.210 nan 0.000 0.453 67 C N 5.789 125.128 119.300 0.066 0.000 4.165 67 C HA -0.187 4.273 4.460 0.000 0.000 0.299 67 C C 1.667 176.760 174.990 0.172 0.000 1.445 67 C CA 0.935 60.016 59.018 0.105 0.000 2.029 67 C CB -2.405 25.396 27.740 0.101 0.000 1.288 67 C HN 1.306 nan 8.230 nan 0.000 0.752 68 G N -0.672 108.197 108.800 0.115 0.000 2.162 68 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 68 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 68 G C -0.341 174.591 174.900 0.053 0.000 0.976 68 G CA 0.853 45.989 45.100 0.059 0.000 0.655 68 G HN 0.959 nan 8.290 nan 0.000 0.533 69 H N 0.095 119.164 119.070 -0.001 0.000 2.492 69 H HA 0.666 5.222 4.556 0.000 0.000 0.345 69 H C 0.288 175.616 175.328 -0.001 0.000 1.136 69 H CA -0.561 55.487 56.048 -0.000 0.000 1.202 69 H CB 1.142 30.904 29.762 0.001 0.000 1.524 69 H HN 0.343 nan 8.280 nan 0.000 0.506 70 K N 1.350 121.832 120.400 0.136 0.000 2.123 70 K HA 0.863 5.183 4.320 0.000 0.000 0.259 70 K C -0.773 175.859 176.600 0.052 0.000 0.960 70 K CA -1.123 55.205 56.287 0.067 0.000 0.872 70 K CB 2.065 34.590 32.500 0.042 0.000 1.079 70 K HN 0.629 nan 8.250 nan 0.000 0.440 71 A N 2.407 125.246 122.820 0.030 0.000 2.549 71 A HA 0.687 5.008 4.320 0.000 0.000 0.297 71 A C -1.289 176.305 177.584 0.016 0.000 1.061 71 A CA -0.783 51.265 52.037 0.019 0.000 0.690 71 A CB 0.990 19.995 19.000 0.007 0.000 1.287 71 A HN 0.676 nan 8.150 nan 0.000 0.402 72 I N 0.892 121.472 120.570 0.016 0.000 2.545 72 I HA 0.744 4.915 4.170 0.000 0.000 0.292 72 I C 0.591 176.719 176.117 0.019 0.000 1.040 72 I CA 0.008 61.319 61.300 0.018 0.000 1.068 72 I CB 2.525 40.537 38.000 0.020 0.000 1.251 72 I HN 1.071 nan 8.210 nan 0.000 0.424 73 G N 2.847 111.662 108.800 0.024 0.000 2.341 73 G HA2 0.270 4.230 3.960 0.000 0.000 0.299 73 G HA3 0.270 4.230 3.960 0.000 0.000 0.299 73 G C -1.278 173.646 174.900 0.041 0.000 1.274 73 G CA -0.584 44.533 45.100 0.029 0.000 0.853 73 G HN 0.373 nan 8.290 nan 0.000 0.493 74 T N -0.102 114.478 114.554 0.044 0.000 2.913 74 T HA 0.543 4.893 4.350 0.000 0.000 0.297 74 T C -0.327 174.408 174.700 0.057 0.000 1.029 74 T CA 0.024 62.162 62.100 0.062 0.000 1.104 74 T CB 1.465 70.368 68.868 0.058 0.000 0.964 74 T HN 0.677 nan 8.240 nan 0.000 0.532 75 V N 3.663 123.629 119.914 0.087 0.000 2.808 75 V HA 0.456 4.577 4.120 0.000 0.000 0.308 75 V C -0.622 175.538 176.094 0.111 0.000 1.099 75 V CA -0.883 61.456 62.300 0.066 0.000 0.920 75 V CB 1.937 33.776 31.823 0.027 0.000 1.014 75 V HN 0.686 nan 8.190 nan 0.000 0.425 76 L N 4.595 125.860 121.223 0.071 0.000 2.325 76 L HA 0.778 5.119 4.340 0.000 0.000 0.278 76 L C -0.827 176.074 176.870 0.053 0.000 1.023 76 L CA -0.963 53.924 54.840 0.078 0.000 0.811 76 L CB 1.998 44.082 42.059 0.042 0.000 1.249 76 L HN 0.312 nan 8.230 nan 0.000 0.431 77 V N 1.175 121.122 119.914 0.055 0.000 2.540 77 V HA 0.947 5.068 4.120 0.000 0.000 0.302 77 V C 0.286 176.364 176.094 -0.028 0.000 1.035 77 V CA -0.236 62.064 62.300 0.001 0.000 0.873 77 V CB 1.459 33.284 31.823 0.003 0.000 0.992 77 V HN 1.032 nan 8.190 nan 0.000 0.428 78 G N 4.508 113.290 108.800 -0.030 0.000 2.427 78 G HA2 0.462 4.422 3.960 0.000 0.000 0.306 78 G HA3 0.462 4.422 3.960 0.000 0.000 0.306 78 G C -3.083 171.804 174.900 -0.022 0.000 1.280 78 G CA -0.472 44.611 45.100 -0.029 0.000 0.837 78 G HN 0.392 nan 8.290 nan 0.000 0.482 79 P HA 0.182 nan 4.420 nan 0.000 0.237 79 P C 0.264 177.558 177.300 -0.009 0.000 1.723 79 P CA 0.292 63.386 63.100 -0.009 0.000 0.882 79 P CB -0.151 31.548 31.700 -0.002 0.000 1.810 80 T N 1.670 116.215 114.554 -0.014 0.000 2.897 80 T HA 0.277 4.627 4.350 0.000 0.000 0.294 80 T C -1.158 173.532 174.700 -0.016 0.000 1.004 80 T CA -1.796 60.294 62.100 -0.017 0.000 1.106 80 T CB 0.617 69.473 68.868 -0.021 0.000 0.949 80 T HN 0.011 nan 8.240 nan 0.000 0.520 81 P HA 0.119 nan 4.420 nan 0.000 0.226 81 P C -0.330 176.961 177.300 -0.015 0.000 1.153 81 P CA 0.429 63.521 63.100 -0.014 0.000 0.777 81 P CB 0.159 31.851 31.700 -0.013 0.000 0.794 82 V N -0.573 119.330 119.914 -0.018 0.000 3.012 82 V HA 0.210 4.331 4.120 0.000 0.000 0.307 82 V C -0.470 175.611 176.094 -0.021 0.000 1.166 82 V CA -1.083 61.206 62.300 -0.018 0.000 0.974 82 V CB 2.127 33.939 31.823 -0.019 0.000 1.040 82 V HN -0.138 nan 8.190 nan 0.000 0.428 83 N N 3.601 122.289 118.700 -0.020 0.000 2.520 83 N HA 0.605 5.345 4.740 0.000 0.000 0.273 83 N C -0.537 174.961 175.510 -0.022 0.000 1.155 83 N CA -0.327 52.710 53.050 -0.022 0.000 0.967 83 N CB 1.092 39.566 38.487 -0.022 0.000 1.092 83 N HN 0.782 nan 8.380 nan 0.000 0.457 84 I N -0.717 119.839 120.570 -0.022 0.000 2.533 84 I HA 0.468 4.638 4.170 0.000 0.000 0.290 84 I C -1.353 174.752 176.117 -0.021 0.000 1.056 84 I CA -0.915 60.371 61.300 -0.023 0.000 1.057 84 I CB 1.400 39.384 38.000 -0.026 0.000 1.240 84 I HN 0.304 nan 8.210 nan 0.000 0.423 85 I N 6.064 126.621 120.570 -0.022 0.000 2.304 85 I HA 0.456 4.626 4.170 0.000 0.000 0.291 85 I C 1.026 177.130 176.117 -0.022 0.000 1.018 85 I CA 0.046 61.333 61.300 -0.021 0.000 1.260 85 I CB 0.686 38.672 38.000 -0.023 0.000 1.390 85 I HN 0.852 nan 8.210 nan 0.000 0.475 86 G N 5.938 114.727 108.800 -0.018 0.000 2.537 86 G HA2 0.345 4.305 3.960 0.000 0.000 0.297 86 G HA3 0.345 4.305 3.960 0.000 0.000 0.297 86 G C 0.901 175.791 174.900 -0.017 0.000 1.310 86 G CA -0.488 44.601 45.100 -0.018 0.000 1.027 86 G HN 0.575 nan 8.290 nan 0.000 0.505 87 R N 0.163 120.654 120.500 -0.015 0.000 2.115 87 R HA -0.115 4.225 4.340 0.000 0.000 0.230 87 R C 2.380 178.674 176.300 -0.010 0.000 1.111 87 R CA 1.273 57.365 56.100 -0.013 0.000 0.976 87 R CB -0.228 30.066 30.300 -0.011 0.000 0.870 87 R HN 0.725 nan 8.270 nan 0.000 0.445 88 N N 1.406 120.103 118.700 -0.006 0.000 2.272 88 N HA -0.196 4.544 4.740 0.000 0.000 0.185 88 N C 1.494 177.003 175.510 -0.002 0.000 1.014 88 N CA 1.461 54.511 53.050 -0.000 0.000 0.870 88 N CB -0.164 38.327 38.487 0.006 0.000 0.975 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.363 120.856 121.223 -0.007 0.000 2.500 89 L HA 0.220 4.560 4.340 0.000 0.000 0.219 89 L C 2.455 179.311 176.870 -0.024 0.000 1.057 89 L CA -0.049 54.784 54.840 -0.012 0.000 0.854 89 L CB -0.214 41.838 42.059 -0.011 0.000 1.078 89 L HN -0.061 nan 8.230 nan 0.000 0.480 90 L N 0.487 121.694 121.223 -0.028 0.000 2.081 90 L HA -0.218 4.122 4.340 0.000 0.000 0.212 90 L C 2.856 179.704 176.870 -0.037 0.000 1.080 90 L CA 2.083 56.899 54.840 -0.039 0.000 0.754 90 L CB -1.145 40.894 42.059 -0.034 0.000 0.893 90 L HN 0.467 nan 8.230 nan 0.000 0.433 91 T N -3.097 111.443 114.554 -0.023 0.000 2.788 91 T HA -0.253 4.097 4.350 0.000 0.000 0.268 91 T C 1.737 176.427 174.700 -0.017 0.000 1.044 91 T CA 1.223 63.312 62.100 -0.017 0.000 1.139 91 T CB -0.403 68.460 68.868 -0.009 0.000 0.867 91 T HN 0.424 nan 8.240 nan 0.000 0.454 92 Q N 1.051 120.842 119.800 -0.015 0.000 2.291 92 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 92 Q C 2.316 178.306 176.000 -0.017 0.000 0.970 92 Q CA 1.180 56.978 55.803 -0.008 0.000 0.876 92 Q CB -0.471 28.267 28.738 -0.001 0.000 0.935 92 Q HN 0.846 nan 8.270 nan 0.000 0.455 93 I N -4.059 116.480 120.570 -0.052 0.000 3.875 93 I HA 0.383 4.553 4.170 0.000 0.000 0.329 93 I C 0.656 176.706 176.117 -0.112 0.000 1.295 93 I CA 0.423 61.656 61.300 -0.110 0.000 1.129 93 I CB 0.049 37.917 38.000 -0.220 0.000 1.008 93 I HN 0.135 nan 8.210 nan 0.000 0.413 94 G N 1.690 110.456 108.800 -0.055 0.000 2.182 94 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 94 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 94 G C 0.089 174.961 174.900 -0.047 0.000 1.042 94 G CA 0.052 45.130 45.100 -0.036 0.000 0.775 94 G HN 0.583 nan 8.290 nan 0.000 0.501 95 C N 2.142 121.410 119.300 -0.055 0.000 2.415 95 C HA 0.833 5.294 4.460 0.000 0.000 0.369 95 C C 1.115 176.091 174.990 -0.024 0.000 1.279 95 C CA 0.626 59.615 59.018 -0.048 0.000 1.886 95 C CB -0.417 27.287 27.740 -0.059 0.000 2.468 95 C HN 1.068 nan 8.230 nan 0.000 0.553 96 T N 4.706 119.251 114.554 -0.014 0.000 2.907 96 T HA 0.640 4.990 4.350 0.000 0.000 0.292 96 T C -0.776 173.931 174.700 0.012 0.000 1.043 96 T CA -0.762 61.337 62.100 -0.001 0.000 1.003 96 T CB 1.088 69.955 68.868 -0.002 0.000 1.084 96 T HN 0.600 nan 8.240 nan 0.000 0.483 97 L N 2.102 123.344 121.223 0.031 0.000 2.307 97 L HA 0.544 4.884 4.340 0.000 0.000 0.282 97 L C 0.093 177.014 176.870 0.086 0.000 1.051 97 L CA -0.701 54.180 54.840 0.069 0.000 0.804 97 L CB 1.141 43.261 42.059 0.101 0.000 1.197 97 L HN 0.788 nan 8.230 nan 0.000 0.431 98 N N 3.030 121.798 118.700 0.114 0.000 2.371 98 N HA 0.661 5.402 4.740 0.000 0.000 0.291 98 N C -1.352 174.252 175.510 0.157 0.000 1.053 98 N CA -0.579 52.499 53.050 0.048 0.000 0.870 98 N CB 2.039 40.535 38.487 0.014 0.000 1.503 98 N HN 0.378 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574