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 1bdl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SIVAGIELPG 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 0.000 177.320 177.300 0.034 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 1.116 120.939 119.800 0.038 0.000 2.278 2 Q HA 0.659 4.984 4.340 -0.025 0.000 0.257 2 Q C -0.842 175.183 176.000 0.042 0.000 0.928 2 Q CA -0.708 55.120 55.803 0.042 0.000 0.932 2 Q CB 1.145 29.912 28.738 0.048 0.000 1.221 2 Q HN 0.249 nan 8.270 nan 0.000 0.434 3 I N 2.503 123.096 120.570 0.038 0.000 2.353 3 I HA 0.189 4.344 4.170 -0.025 0.000 0.293 3 I C 0.219 176.369 176.117 0.054 0.000 0.992 3 I CA -0.224 61.100 61.300 0.040 0.000 1.268 3 I CB 1.704 39.717 38.000 0.022 0.000 1.387 3 I HN 0.638 nan 8.210 nan 0.000 0.478 4 T N 4.990 119.599 114.554 0.091 0.000 2.897 4 T HA 0.427 4.762 4.350 -0.025 0.000 0.294 4 T C 0.749 175.496 174.700 0.078 0.000 1.004 4 T CA -0.643 61.544 62.100 0.146 0.000 1.106 4 T CB 0.900 69.960 68.868 0.320 0.000 0.949 4 T HN 0.402 nan 8.240 nan 0.000 0.520 5 L N 0.995 122.179 121.223 -0.066 0.000 2.728 5 L HA 0.256 4.581 4.340 -0.025 0.000 0.235 5 L C 0.925 177.692 176.870 -0.172 0.000 1.197 5 L CA -0.296 54.465 54.840 -0.132 0.000 0.992 5 L CB -0.415 41.523 42.059 -0.202 0.000 1.263 5 L HN 0.770 nan 8.230 nan 0.000 0.484 6 W N -0.154 121.136 121.300 -0.017 0.000 2.518 6 W HA -0.010 4.635 4.660 -0.025 0.000 0.273 6 W C 1.356 177.866 176.519 -0.016 0.000 1.247 6 W CA 0.019 57.354 57.345 -0.016 0.000 1.288 6 W CB 0.195 29.647 29.460 -0.013 0.000 1.107 6 W HN 0.106 nan 8.180 nan 0.000 0.586 7 Q N 0.061 119.971 119.800 0.185 0.000 2.365 7 Q HA 0.354 4.679 4.340 -0.025 0.000 0.269 7 Q C -0.326 175.704 176.000 0.051 0.000 1.061 7 Q CA -0.852 55.012 55.803 0.102 0.000 0.816 7 Q CB 1.127 29.922 28.738 0.095 0.000 1.325 7 Q HN -0.051 nan 8.270 nan 0.000 0.446 8 R N 3.704 124.220 120.500 0.026 0.000 2.494 8 R HA 0.028 4.353 4.340 -0.025 0.000 0.291 8 R C -1.717 174.587 176.300 0.007 0.000 0.953 8 R CA -0.484 55.619 56.100 0.006 0.000 1.098 8 R CB 0.043 30.344 30.300 0.001 0.000 0.911 8 R HN 0.488 nan 8.270 nan 0.000 0.407 9 P HA -0.004 nan 4.420 nan 0.000 0.235 9 P C -0.726 176.570 177.300 -0.006 0.000 1.765 9 P CA 0.285 63.384 63.100 -0.001 0.000 1.034 9 P CB 0.048 31.744 31.700 -0.007 0.000 1.984 10 L N 1.961 123.181 121.223 -0.005 0.000 2.283 10 L HA 0.300 4.625 4.340 -0.025 0.000 0.287 10 L C 0.728 177.590 176.870 -0.013 0.000 1.073 10 L CA -0.509 54.326 54.840 -0.009 0.000 0.822 10 L CB 1.360 43.415 42.059 -0.007 0.000 1.186 10 L HN 0.045 nan 8.230 nan 0.000 0.436 11 V N 3.225 123.127 119.914 -0.019 0.000 2.732 11 V HA 0.464 4.569 4.120 -0.025 0.000 0.310 11 V C 0.281 176.359 176.094 -0.027 0.000 1.053 11 V CA -0.286 61.997 62.300 -0.028 0.000 0.957 11 V CB 2.500 34.300 31.823 -0.039 0.000 1.018 11 V HN 0.752 nan 8.190 nan 0.000 0.452 12 T N 6.864 121.399 114.554 -0.031 0.000 2.856 12 T HA 0.568 4.903 4.350 -0.025 0.000 0.292 12 T C -0.240 174.443 174.700 -0.029 0.000 0.980 12 T CA 0.087 62.172 62.100 -0.026 0.000 1.091 12 T CB 0.462 69.316 68.868 -0.024 0.000 0.936 12 T HN 0.663 nan 8.240 nan 0.000 0.503 13 I N -0.282 120.274 120.570 -0.023 0.000 2.689 13 I HA 0.726 4.881 4.170 -0.025 0.000 0.299 13 I C -0.645 175.461 176.117 -0.018 0.000 1.059 13 I CA -1.222 60.065 61.300 -0.020 0.000 1.055 13 I CB 2.215 40.204 38.000 -0.019 0.000 1.243 13 I HN 0.373 nan 8.210 nan 0.000 0.425 14 K N 6.115 126.507 120.400 -0.014 0.000 2.450 14 K HA 0.668 4.973 4.320 -0.025 0.000 0.257 14 K C -1.798 174.793 176.600 -0.014 0.000 0.953 14 K CA -0.664 55.616 56.287 -0.013 0.000 0.844 14 K CB 2.074 34.570 32.500 -0.006 0.000 1.103 14 K HN 0.872 nan 8.250 nan 0.000 0.429 15 I N 3.586 124.142 120.570 -0.022 0.000 2.531 15 I HA 0.308 4.463 4.170 -0.025 0.000 0.283 15 I C 0.045 176.139 176.117 -0.037 0.000 1.083 15 I CA 0.052 61.334 61.300 -0.030 0.000 1.071 15 I CB 1.208 39.184 38.000 -0.040 0.000 1.210 15 I HN 0.914 nan 8.210 nan 0.000 0.450 16 G N 4.916 113.698 108.800 -0.030 0.000 2.350 16 G HA2 -0.111 3.834 3.960 -0.025 0.000 0.298 16 G HA3 -0.111 3.834 3.960 -0.025 0.000 0.298 16 G C 0.998 175.884 174.900 -0.023 0.000 1.037 16 G CA 0.364 45.447 45.100 -0.029 0.000 1.074 16 G HN 1.993 nan 8.290 nan 0.000 0.511 17 G N -1.768 107.023 108.800 -0.016 0.000 2.189 17 G HA2 -0.251 3.694 3.960 -0.025 0.000 0.267 17 G HA3 -0.251 3.694 3.960 -0.025 0.000 0.267 17 G C 0.232 175.123 174.900 -0.016 0.000 0.975 17 G CA 1.191 46.283 45.100 -0.013 0.000 0.644 17 G HN 1.273 nan 8.290 nan 0.000 0.537 18 Q N -0.606 119.181 119.800 -0.021 0.000 2.322 18 Q HA 0.704 5.029 4.340 -0.025 0.000 0.265 18 Q C -0.628 175.360 176.000 -0.021 0.000 0.985 18 Q CA -0.827 54.962 55.803 -0.023 0.000 0.849 18 Q CB 1.807 30.526 28.738 -0.031 0.000 1.274 18 Q HN 0.174 nan 8.270 nan 0.000 0.449 19 L N 2.886 124.099 121.223 -0.018 0.000 2.307 19 L HA 0.576 4.901 4.340 -0.025 0.000 0.284 19 L C -0.289 176.570 176.870 -0.018 0.000 1.023 19 L CA -0.189 54.641 54.840 -0.016 0.000 0.810 19 L CB 1.126 43.177 42.059 -0.013 0.000 1.231 19 L HN 0.454 nan 8.230 nan 0.000 0.423 20 K N 0.960 121.349 120.400 -0.019 0.000 2.507 20 K HA 0.621 4.926 4.320 -0.025 0.000 0.284 20 K C -1.275 175.314 176.600 -0.018 0.000 1.038 20 K CA -0.777 55.498 56.287 -0.019 0.000 0.903 20 K CB 1.564 34.051 32.500 -0.022 0.000 1.531 20 K HN 0.487 nan 8.250 nan 0.000 0.430 21 E N 0.051 120.241 120.200 -0.017 0.000 2.207 21 E HA 0.783 5.118 4.350 -0.025 0.000 0.270 21 E C -1.392 175.197 176.600 -0.017 0.000 0.927 21 E CA -1.095 55.295 56.400 -0.017 0.000 0.799 21 E CB 1.997 31.689 29.700 -0.014 0.000 1.172 21 E HN 0.527 nan 8.360 nan 0.000 0.404 22 A N 2.611 125.420 122.820 -0.017 0.000 2.587 22 A HA 0.532 4.837 4.320 -0.025 0.000 0.293 22 A C -1.423 176.152 177.584 -0.014 0.000 1.087 22 A CA -0.666 51.361 52.037 -0.016 0.000 0.692 22 A CB 1.049 20.039 19.000 -0.016 0.000 1.291 22 A HN 0.579 nan 8.150 nan 0.000 0.407 23 L N 1.055 122.270 121.223 -0.013 0.000 2.350 23 L HA 0.361 4.686 4.340 -0.025 0.000 0.275 23 L C -0.894 175.969 176.870 -0.011 0.000 1.099 23 L CA -0.819 54.014 54.840 -0.012 0.000 0.808 23 L CB 1.216 43.267 42.059 -0.013 0.000 1.149 23 L HN 0.666 nan 8.230 nan 0.000 0.442 24 L N 3.990 125.206 121.223 -0.011 0.000 2.268 24 L HA 0.258 4.583 4.340 -0.025 0.000 0.289 24 L C -0.558 176.307 176.870 -0.008 0.000 1.064 24 L CA 0.249 55.085 54.840 -0.008 0.000 0.824 24 L CB 0.600 42.654 42.059 -0.008 0.000 1.202 24 L HN 0.396 nan 8.230 nan 0.000 0.433 25 D N 1.348 121.745 120.400 -0.005 0.000 2.454 25 D HA 0.199 4.824 4.640 -0.025 0.000 0.247 25 D C 1.183 177.483 176.300 -0.001 0.000 1.129 25 D CA -0.056 53.940 54.000 -0.006 0.000 0.877 25 D CB 1.287 42.082 40.800 -0.008 0.000 1.082 25 D HN 0.613 nan 8.370 nan 0.000 0.537 26 T N 0.035 114.588 114.554 -0.002 0.000 2.915 26 T HA -0.019 4.316 4.350 -0.025 0.000 0.269 26 T C 1.729 176.432 174.700 0.005 0.000 1.071 26 T CA 0.717 62.820 62.100 0.005 0.000 1.132 26 T CB -0.088 68.784 68.868 0.007 0.000 0.878 26 T HN 0.343 nan 8.240 nan 0.000 0.479 27 G N 0.698 109.497 108.800 -0.002 0.000 3.181 27 G HA2 0.521 4.466 3.960 -0.025 0.000 0.219 27 G HA3 0.521 4.466 3.960 -0.025 0.000 0.219 27 G C 0.247 175.149 174.900 0.003 0.000 1.182 27 G CA -0.013 45.087 45.100 -0.001 0.000 0.791 27 G HN 0.838 nan 8.290 nan 0.000 0.537 28 A N 0.042 122.865 122.820 0.006 0.000 2.319 28 A HA 0.553 4.858 4.320 -0.025 0.000 0.310 28 A C 0.509 178.102 177.584 0.016 0.000 1.152 28 A CA -0.562 51.481 52.037 0.011 0.000 0.783 28 A CB 1.139 20.144 19.000 0.008 0.000 1.184 28 A HN 0.050 nan 8.150 nan 0.000 0.474 29 D N 0.879 121.291 120.400 0.020 0.000 2.183 29 D HA -0.027 4.598 4.640 -0.025 0.000 0.203 29 D C -0.350 175.965 176.300 0.024 0.000 0.969 29 D CA 1.383 55.397 54.000 0.022 0.000 0.842 29 D CB 0.368 41.182 40.800 0.025 0.000 0.957 29 D HN 0.564 nan 8.370 nan 0.000 0.484 30 D N -0.354 120.061 120.400 0.026 0.000 2.340 30 D HA 0.274 4.899 4.640 -0.025 0.000 0.240 30 D C -0.566 175.749 176.300 0.024 0.000 1.001 30 D CA -0.410 53.607 54.000 0.029 0.000 0.888 30 D CB 1.861 42.682 40.800 0.035 0.000 1.310 30 D HN -0.307 nan 8.370 nan 0.000 0.474 31 S N 1.045 116.760 115.700 0.025 0.000 2.475 31 S HA 0.387 4.842 4.470 -0.025 0.000 0.281 31 S C 0.027 174.638 174.600 0.018 0.000 1.198 31 S CA -0.663 57.548 58.200 0.018 0.000 1.063 31 S CB 0.729 63.940 63.200 0.018 0.000 0.972 31 S HN 0.309 nan 8.310 nan 0.000 0.486 32 I N 4.041 124.617 120.570 0.010 0.000 2.530 32 I HA 0.589 4.744 4.170 -0.025 0.000 0.297 32 I C -0.911 175.202 176.117 -0.006 0.000 1.011 32 I CA -0.757 60.547 61.300 0.006 0.000 1.107 32 I CB 1.911 39.916 38.000 0.008 0.000 1.285 32 I HN 0.343 nan 8.210 nan 0.000 0.436 33 V N 6.203 126.108 119.914 -0.015 0.000 2.789 33 V HA 0.657 4.762 4.120 -0.025 0.000 0.311 33 V C 0.440 176.513 176.094 -0.035 0.000 1.073 33 V CA -0.620 61.663 62.300 -0.028 0.000 0.921 33 V CB 1.884 33.682 31.823 -0.041 0.000 1.009 33 V HN 0.929 nan 8.190 nan 0.000 0.426 34 A N 2.731 125.529 122.820 -0.036 0.000 2.256 34 A HA 0.583 4.889 4.320 -0.025 0.000 0.276 34 A C 1.120 178.674 177.584 -0.050 0.000 1.259 34 A CA 0.294 52.308 52.037 -0.038 0.000 0.813 34 A CB -0.220 18.761 19.000 -0.031 0.000 1.200 34 A HN 1.421 nan 8.150 nan 0.000 0.506 35 G N -0.154 108.616 108.800 -0.049 0.000 2.734 35 G HA2 0.406 4.351 3.960 -0.025 0.000 0.287 35 G HA3 0.406 4.351 3.960 -0.025 0.000 0.287 35 G C -0.236 174.631 174.900 -0.055 0.000 0.728 35 G CA -0.014 45.052 45.100 -0.056 0.000 1.999 35 G HN 0.485 nan 8.290 nan 0.000 0.535 36 I N 1.124 121.653 120.570 -0.069 0.000 2.336 36 I HA 0.141 4.296 4.170 -0.025 0.000 0.292 36 I C 0.126 176.191 176.117 -0.087 0.000 0.991 36 I CA -0.671 60.587 61.300 -0.070 0.000 1.227 36 I CB 1.642 39.597 38.000 -0.074 0.000 1.366 36 I HN 0.373 nan 8.210 nan 0.000 0.466 37 E N 6.180 126.340 120.200 -0.066 0.000 2.292 37 E HA 0.131 4.466 4.350 -0.025 0.000 0.265 37 E C -1.006 175.541 176.600 -0.088 0.000 1.093 37 E CA -0.082 56.281 56.400 -0.061 0.000 0.922 37 E CB 0.577 30.260 29.700 -0.029 0.000 1.001 37 E HN 0.228 nan 8.360 nan 0.000 0.444 38 L N 6.154 127.292 121.223 -0.142 0.000 2.329 38 L HA 0.466 4.791 4.340 -0.025 0.000 0.279 38 L C -2.133 174.675 176.870 -0.103 0.000 1.014 38 L CA -1.896 52.807 54.840 -0.228 0.000 0.814 38 L CB 1.309 43.034 42.059 -0.556 0.000 1.257 38 L HN 0.414 nan 8.230 nan 0.000 0.424 39 P HA 0.716 nan 4.420 nan 0.000 0.294 39 P C -0.399 177.048 177.300 0.245 0.000 1.294 39 P CA -0.150 63.013 63.100 0.105 0.000 0.827 39 P CB 1.919 33.654 31.700 0.058 0.000 0.992 40 G N 2.297 111.270 108.800 0.288 0.000 2.236 40 G HA2 0.023 3.968 3.960 -0.025 0.000 0.231 40 G HA3 0.023 3.968 3.960 -0.025 0.000 0.231 40 G C -1.315 173.727 174.900 0.237 0.000 1.334 40 G CA -0.898 44.365 45.100 0.273 0.000 1.137 40 G HN 0.666 nan 8.290 nan 0.000 0.482 41 R N -0.245 120.318 120.500 0.105 0.000 2.832 41 R HA 0.751 5.076 4.340 -0.025 0.000 0.271 41 R C -0.736 175.411 176.300 -0.255 0.000 0.996 41 R CA -0.635 55.410 56.100 -0.092 0.000 0.977 41 R CB 1.699 31.925 30.300 -0.123 0.000 1.168 41 R HN 0.761 nan 8.270 nan 0.000 0.482 42 W N 0.512 121.572 121.300 -0.400 0.000 3.127 42 W HA 0.540 5.195 4.660 -0.008 0.000 0.330 42 W C -1.289 175.076 176.519 -0.257 0.000 1.187 42 W CA -0.968 56.056 57.345 -0.535 0.000 1.198 42 W CB 0.706 29.804 29.460 -0.604 0.000 1.408 42 W HN 0.261 nan 8.180 nan 0.000 0.529 43 K N 2.386 122.806 120.400 0.034 0.000 2.182 43 K HA 0.421 4.726 4.320 -0.025 0.000 0.262 43 K C -2.375 174.308 176.600 0.139 0.000 0.957 43 K CA -1.666 54.634 56.287 0.022 0.000 0.842 43 K CB 1.935 34.430 32.500 -0.008 0.000 1.099 43 K HN -0.047 nan 8.250 nan 0.000 0.438 44 P HA -0.030 nan 4.420 nan 0.000 0.264 44 P C -1.327 176.020 177.300 0.077 0.000 1.183 44 P CA 0.419 63.600 63.100 0.134 0.000 0.763 44 P CB 0.471 32.230 31.700 0.098 0.000 0.807 45 K N 2.718 123.164 120.400 0.076 0.000 2.636 45 K HA 0.497 4.802 4.320 -0.025 0.000 0.268 45 K C -1.772 174.855 176.600 0.046 0.000 0.958 45 K CA -0.612 55.704 56.287 0.049 0.000 0.875 45 K CB 0.940 33.469 32.500 0.049 0.000 1.382 45 K HN 0.417 nan 8.250 nan 0.000 0.405 46 M N 3.481 123.100 119.600 0.032 0.000 2.326 46 M HA 0.542 5.007 4.480 -0.025 0.000 0.292 46 M C -0.912 175.414 176.300 0.044 0.000 1.081 46 M CA -1.128 54.194 55.300 0.036 0.000 0.919 46 M CB 1.382 33.991 32.600 0.016 0.000 1.634 46 M HN 0.372 nan 8.290 nan 0.000 0.451 47 I N 0.276 120.894 120.570 0.080 0.000 2.750 47 I HA 0.925 5.080 4.170 -0.025 0.000 0.308 47 I C 0.353 176.592 176.117 0.203 0.000 1.016 47 I CA -0.774 60.588 61.300 0.103 0.000 1.098 47 I CB 1.279 39.325 38.000 0.076 0.000 1.279 47 I HN 0.798 nan 8.210 nan 0.000 0.454 48 G N 1.276 110.204 108.800 0.215 0.000 2.370 48 G HA2 0.608 4.553 3.960 -0.025 0.000 0.272 48 G HA3 0.608 4.553 3.960 -0.025 0.000 0.272 48 G C -0.239 174.734 174.900 0.122 0.000 1.208 48 G CA -0.148 45.137 45.100 0.308 0.000 0.856 48 G HN 1.082 nan 8.290 nan 0.000 0.500 49 G N 0.586 109.389 108.800 0.005 0.000 2.798 49 G HA2 0.624 4.569 3.960 -0.025 0.000 0.286 49 G HA3 0.624 4.569 3.960 -0.025 0.000 0.286 49 G C -0.504 174.314 174.900 -0.137 0.000 1.389 49 G CA -0.929 44.136 45.100 -0.059 0.000 0.894 49 G HN 1.108 nan 8.290 nan 0.000 0.488 50 I N -1.599 118.907 120.570 -0.107 0.000 2.472 50 I HA 0.720 4.875 4.170 -0.025 0.000 0.290 50 I C 1.205 177.233 176.117 -0.148 0.000 1.016 50 I CA 0.632 61.863 61.300 -0.115 0.000 1.348 50 I CB 1.367 39.324 38.000 -0.072 0.000 1.417 50 I HN 1.377 nan 8.210 nan 0.000 0.521 51 G N 3.390 112.090 108.800 -0.167 0.000 3.909 51 G HA2 -0.091 3.854 3.960 -0.025 0.000 0.218 51 G HA3 -0.091 3.854 3.960 -0.025 0.000 0.218 51 G C 0.432 175.156 174.900 -0.295 0.000 1.404 51 G CA 0.174 45.171 45.100 -0.171 0.000 0.905 51 G HN 1.581 nan 8.290 nan 0.000 0.589 52 G N -1.225 107.333 108.800 -0.402 0.000 2.899 52 G HA2 0.673 4.618 3.960 -0.025 0.000 0.137 52 G HA3 0.673 4.618 3.960 -0.025 0.000 0.137 52 G C -1.448 172.909 174.900 -0.906 0.000 1.198 52 G CA 0.038 44.678 45.100 -0.766 0.000 1.126 52 G HN 0.901 nan 8.290 nan 0.000 0.589 53 F N 0.675 120.625 119.950 -0.001 0.000 2.578 53 F HA 0.732 5.246 4.527 -0.022 0.000 0.311 53 F C 0.024 175.823 175.800 -0.001 0.000 1.094 53 F CA -0.955 57.045 58.000 0.000 0.000 0.923 53 F CB 2.170 41.172 39.000 0.003 0.000 1.230 53 F HN 0.539 nan 8.300 nan 0.000 0.450 54 I N -0.677 120.006 120.570 0.188 0.000 2.730 54 I HA 0.594 4.749 4.170 -0.025 0.000 0.298 54 I C -1.004 175.160 176.117 0.079 0.000 1.089 54 I CA -1.063 60.296 61.300 0.098 0.000 1.041 54 I CB 2.317 40.346 38.000 0.048 0.000 1.235 54 I HN 0.435 nan 8.210 nan 0.000 0.423 55 K N 3.870 124.298 120.400 0.047 0.000 2.172 55 K HA 0.672 4.977 4.320 -0.025 0.000 0.276 55 K C -0.597 176.004 176.600 0.002 0.000 1.013 55 K CA -0.454 55.850 56.287 0.028 0.000 0.913 55 K CB 1.826 34.338 32.500 0.020 0.000 1.055 55 K HN 0.672 nan 8.250 nan 0.000 0.461 56 V N 0.796 120.712 119.914 0.003 0.000 3.105 56 V HA 0.625 4.730 4.120 -0.025 0.000 0.311 56 V C -0.947 175.128 176.094 -0.032 0.000 1.282 56 V CA -1.291 60.999 62.300 -0.016 0.000 1.065 56 V CB 1.634 33.469 31.823 0.020 0.000 1.136 56 V HN 0.709 nan 8.190 nan 0.000 0.469 57 R N 0.678 121.165 120.500 -0.021 0.000 2.371 57 R HA 0.417 4.742 4.340 -0.025 0.000 0.312 57 R C -0.568 175.804 176.300 0.119 0.000 0.980 57 R CA -0.323 55.772 56.100 -0.008 0.000 0.867 57 R CB 1.456 31.650 30.300 -0.177 0.000 1.163 57 R HN 0.794 nan 8.270 nan 0.000 0.492 58 Q N 3.018 122.877 119.800 0.098 0.000 2.276 58 Q HA 0.009 4.334 4.340 -0.025 0.000 0.267 58 Q C -1.133 174.898 176.000 0.052 0.000 1.135 58 Q CA 0.505 56.361 55.803 0.089 0.000 0.910 58 Q CB 0.369 29.144 28.738 0.062 0.000 1.271 58 Q HN 0.515 nan 8.270 nan 0.000 0.417 59 Y N 3.138 123.487 120.300 0.082 0.000 2.402 59 Y HA 0.200 4.739 4.550 -0.019 0.000 0.332 59 Y C -0.658 175.276 175.900 0.056 0.000 0.960 59 Y CA -0.791 57.358 58.100 0.082 0.000 1.228 59 Y CB 1.183 39.681 38.460 0.064 0.000 1.120 59 Y HN 0.606 nan 8.280 nan 0.000 0.491 60 D N 1.810 122.314 120.400 0.173 0.000 2.294 60 D HA 0.305 4.930 4.640 -0.025 0.000 0.250 60 D C -0.508 175.866 176.300 0.123 0.000 1.058 60 D CA -0.423 53.647 54.000 0.117 0.000 0.950 60 D CB 0.759 41.600 40.800 0.068 0.000 1.158 60 D HN 0.412 nan 8.370 nan 0.000 0.453 61 Q N -0.165 119.687 119.800 0.088 0.000 2.451 61 Q HA -0.160 4.165 4.340 -0.025 0.000 0.305 61 Q C -0.991 175.054 176.000 0.075 0.000 1.345 61 Q CA 0.439 56.285 55.803 0.071 0.000 0.854 61 Q CB -0.855 27.918 28.738 0.059 0.000 1.162 61 Q HN 0.350 nan 8.270 nan 0.000 0.440 62 I N 0.552 121.167 120.570 0.074 0.000 2.493 62 I HA 0.417 4.572 4.170 -0.025 0.000 0.298 62 I C 0.356 176.490 176.117 0.029 0.000 0.998 62 I CA -1.035 60.295 61.300 0.049 0.000 1.137 62 I CB 1.303 39.321 38.000 0.029 0.000 1.310 62 I HN 0.266 nan 8.210 nan 0.000 0.445 63 L N 6.682 127.916 121.223 0.018 0.000 2.350 63 L HA 0.640 4.965 4.340 -0.025 0.000 0.275 63 L C -0.982 175.892 176.870 0.007 0.000 1.099 63 L CA 0.003 54.852 54.840 0.016 0.000 0.808 63 L CB 0.944 43.013 42.059 0.016 0.000 1.149 63 L HN 0.457 nan 8.230 nan 0.000 0.442 64 I N 3.871 124.448 120.570 0.011 0.000 2.569 64 I HA 0.306 4.461 4.170 -0.025 0.000 0.290 64 I C -0.891 175.236 176.117 0.017 0.000 1.088 64 I CA -0.466 60.837 61.300 0.006 0.000 1.047 64 I CB 2.122 40.125 38.000 0.004 0.000 1.237 64 I HN 0.669 nan 8.210 nan 0.000 0.421 65 E N 6.975 127.183 120.200 0.013 0.000 2.070 65 E HA 0.440 4.775 4.350 -0.025 0.000 0.261 65 E C -1.043 175.561 176.600 0.007 0.000 0.926 65 E CA -0.536 55.877 56.400 0.023 0.000 0.760 65 E CB 0.753 30.465 29.700 0.020 0.000 1.133 65 E HN 0.447 nan 8.360 nan 0.000 0.420 66 I N 4.058 124.633 120.570 0.007 0.000 2.301 66 I HA 0.089 4.244 4.170 -0.025 0.000 0.292 66 I C 0.359 176.413 176.117 -0.105 0.000 1.046 66 I CA -0.499 60.782 61.300 -0.032 0.000 1.282 66 I CB 1.055 39.042 38.000 -0.020 0.000 1.409 66 I HN 0.685 nan 8.210 nan 0.000 0.484 67 C N 6.372 125.600 119.300 -0.120 0.000 3.899 67 C HA -0.178 4.267 4.460 -0.025 0.000 0.297 67 C C 1.637 176.507 174.990 -0.200 0.000 1.371 67 C CA 0.381 59.285 59.018 -0.190 0.000 2.088 67 C CB -2.413 25.148 27.740 -0.299 0.000 1.346 67 C HN 1.369 nan 8.230 nan 0.000 0.658 68 G N 0.997 109.771 108.800 -0.042 0.000 2.180 68 G HA2 -0.283 3.662 3.960 -0.025 0.000 0.263 68 G HA3 -0.283 3.662 3.960 -0.025 0.000 0.263 68 G C -0.080 174.943 174.900 0.204 0.000 0.989 68 G CA 0.951 46.087 45.100 0.062 0.000 0.692 68 G HN 1.114 nan 8.290 nan 0.000 0.526 69 H N 0.040 119.113 119.070 0.005 0.000 2.476 69 H HA 0.454 4.995 4.556 -0.025 0.000 0.328 69 H C 0.038 175.369 175.328 0.005 0.000 1.073 69 H CA -0.878 55.173 56.048 0.005 0.000 1.229 69 H CB 1.052 30.818 29.762 0.007 0.000 1.432 69 H HN 0.132 nan 8.280 nan 0.000 0.477 70 K N 2.071 122.538 120.400 0.112 0.000 2.234 70 K HA 0.603 4.908 4.320 -0.025 0.000 0.282 70 K C -0.757 175.876 176.600 0.054 0.000 1.039 70 K CA -0.400 55.924 56.287 0.063 0.000 0.928 70 K CB 1.498 34.021 32.500 0.039 0.000 1.039 70 K HN 0.605 nan 8.250 nan 0.000 0.470 71 A N 3.009 125.856 122.820 0.046 0.000 2.556 71 A HA 0.753 5.058 4.320 -0.025 0.000 0.294 71 A C -1.599 176.004 177.584 0.031 0.000 1.091 71 A CA -0.756 51.304 52.037 0.039 0.000 0.704 71 A CB 1.175 20.202 19.000 0.045 0.000 1.300 71 A HN 0.752 nan 8.150 nan 0.000 0.406 72 I N 0.829 121.417 120.570 0.030 0.000 2.548 72 I HA 0.696 4.851 4.170 -0.025 0.000 0.287 72 I C -0.079 176.059 176.117 0.034 0.000 1.103 72 I CA 0.122 61.440 61.300 0.030 0.000 1.049 72 I CB 1.756 39.773 38.000 0.029 0.000 1.232 72 I HN 1.093 nan 8.210 nan 0.000 0.429 73 G N 3.624 112.447 108.800 0.038 0.000 2.619 73 G HA2 0.373 4.318 3.960 -0.025 0.000 0.305 73 G HA3 0.373 4.318 3.960 -0.025 0.000 0.305 73 G C -1.376 173.557 174.900 0.055 0.000 1.330 73 G CA -0.509 44.616 45.100 0.042 0.000 0.789 73 G HN 0.372 nan 8.290 nan 0.000 0.487 74 T N 0.864 115.453 114.554 0.058 0.000 2.737 74 T HA 0.484 4.819 4.350 -0.025 0.000 0.296 74 T C 0.136 174.880 174.700 0.074 0.000 0.922 74 T CA -0.064 62.082 62.100 0.077 0.000 1.079 74 T CB 1.016 69.924 68.868 0.067 0.000 0.892 74 T HN 0.467 nan 8.240 nan 0.000 0.514 75 V N 5.116 125.087 119.914 0.095 0.000 2.547 75 V HA 0.542 4.647 4.120 -0.025 0.000 0.299 75 V C -0.025 176.135 176.094 0.109 0.000 1.040 75 V CA -1.001 61.341 62.300 0.070 0.000 0.913 75 V CB 1.627 33.467 31.823 0.028 0.000 0.992 75 V HN 0.721 nan 8.190 nan 0.000 0.449 76 L N 3.709 124.976 121.223 0.073 0.000 2.346 76 L HA 0.734 5.059 4.340 -0.025 0.000 0.274 76 L C -0.828 176.067 176.870 0.041 0.000 1.007 76 L CA -0.849 54.040 54.840 0.080 0.000 0.818 76 L CB 2.108 44.200 42.059 0.054 0.000 1.284 76 L HN 0.342 nan 8.230 nan 0.000 0.424 77 V N 1.257 121.193 119.914 0.036 0.000 2.555 77 V HA 0.975 5.080 4.120 -0.025 0.000 0.302 77 V C 0.330 176.399 176.094 -0.041 0.000 1.038 77 V CA -0.192 62.095 62.300 -0.022 0.000 0.887 77 V CB 1.408 33.201 31.823 -0.049 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.434 78 G N 4.583 113.357 108.800 -0.044 0.000 2.325 78 G HA2 0.371 4.316 3.960 -0.025 0.000 0.295 78 G HA3 0.371 4.316 3.960 -0.025 0.000 0.295 78 G C -3.207 171.674 174.900 -0.032 0.000 1.274 78 G CA -0.678 44.395 45.100 -0.044 0.000 0.857 78 G HN 0.428 nan 8.290 nan 0.000 0.499 79 P HA 0.218 nan 4.420 nan 0.000 0.238 79 P C -0.110 177.182 177.300 -0.013 0.000 1.649 79 P CA 0.561 63.651 63.100 -0.016 0.000 0.960 79 P CB 0.068 31.763 31.700 -0.009 0.000 1.911 80 T N 0.522 115.066 114.554 -0.016 0.000 2.799 80 T HA 0.306 4.641 4.350 -0.025 0.000 0.286 80 T C -1.260 173.430 174.700 -0.017 0.000 0.973 80 T CA -2.065 60.027 62.100 -0.014 0.000 1.035 80 T CB 0.618 69.477 68.868 -0.013 0.000 0.932 80 T HN 0.005 nan 8.240 nan 0.000 0.469 81 P HA 0.045 nan 4.420 nan 0.000 0.215 81 P C -0.390 176.900 177.300 -0.017 0.000 1.157 81 P CA 0.542 63.631 63.100 -0.017 0.000 0.868 81 P CB 0.289 31.978 31.700 -0.019 0.000 0.788 82 V N -0.794 119.110 119.914 -0.016 0.000 2.925 82 V HA 0.238 4.343 4.120 -0.025 0.000 0.311 82 V C -0.587 175.498 176.094 -0.015 0.000 1.104 82 V CA -1.043 61.247 62.300 -0.016 0.000 0.954 82 V CB 2.163 33.977 31.823 -0.016 0.000 1.022 82 V HN -0.131 nan 8.190 nan 0.000 0.427 83 N N 3.347 122.038 118.700 -0.015 0.000 2.483 83 N HA 0.454 5.179 4.740 -0.025 0.000 0.264 83 N C -0.779 174.724 175.510 -0.012 0.000 1.197 83 N CA 0.297 53.338 53.050 -0.015 0.000 0.927 83 N CB 0.823 39.300 38.487 -0.017 0.000 1.065 83 N HN 0.486 nan 8.380 nan 0.000 0.461 84 I N 2.418 122.982 120.570 -0.010 0.000 2.498 84 I HA 0.308 4.463 4.170 -0.025 0.000 0.290 84 I C -0.515 175.600 176.117 -0.003 0.000 1.032 84 I CA -0.629 60.667 61.300 -0.006 0.000 1.073 84 I CB 2.048 40.045 38.000 -0.004 0.000 1.251 84 I HN 0.170 nan 8.210 nan 0.000 0.426 85 I N 5.210 125.779 120.570 -0.002 0.000 2.371 85 I HA 0.381 4.536 4.170 -0.025 0.000 0.282 85 I C 0.670 176.790 176.117 0.006 0.000 1.031 85 I CA 0.004 61.306 61.300 0.002 0.000 1.180 85 I CB 0.649 38.648 38.000 -0.001 0.000 1.336 85 I HN 0.642 nan 8.210 nan 0.000 0.467 86 G N 5.205 114.011 108.800 0.010 0.000 2.557 86 G HA2 0.380 4.325 3.960 -0.025 0.000 0.302 86 G HA3 0.380 4.325 3.960 -0.025 0.000 0.302 86 G C 0.987 175.897 174.900 0.017 0.000 1.311 86 G CA -0.468 44.640 45.100 0.013 0.000 1.030 86 G HN 0.507 nan 8.290 nan 0.000 0.509 87 R N 0.225 120.736 120.500 0.018 0.000 2.113 87 R HA -0.186 4.139 4.340 -0.025 0.000 0.244 87 R C 2.427 178.741 176.300 0.023 0.000 1.142 87 R CA 1.806 57.919 56.100 0.021 0.000 0.953 87 R CB -0.392 29.921 30.300 0.020 0.000 0.860 87 R HN 0.762 nan 8.270 nan 0.000 0.438 88 N N 0.988 119.703 118.700 0.024 0.000 2.417 88 N HA -0.198 4.527 4.740 -0.025 0.000 0.187 88 N C 1.486 177.012 175.510 0.027 0.000 1.027 88 N CA 1.444 54.510 53.050 0.026 0.000 0.891 88 N CB -0.132 38.372 38.487 0.029 0.000 0.956 88 N HN 0.321 nan 8.380 nan 0.000 0.442 89 L N -0.480 120.758 121.223 0.026 0.000 2.577 89 L HA 0.249 4.574 4.340 -0.025 0.000 0.225 89 L C 2.406 179.295 176.870 0.031 0.000 1.053 89 L CA -0.116 54.741 54.840 0.028 0.000 0.866 89 L CB -0.011 42.063 42.059 0.026 0.000 1.132 89 L HN -0.048 nan 8.230 nan 0.000 0.486 90 L N 0.199 121.438 121.223 0.027 0.000 2.081 90 L HA -0.232 4.093 4.340 -0.025 0.000 0.212 90 L C 2.400 179.291 176.870 0.035 0.000 1.080 90 L CA 2.046 56.904 54.840 0.030 0.000 0.754 90 L CB -0.655 41.418 42.059 0.024 0.000 0.893 90 L HN 0.422 nan 8.230 nan 0.000 0.433 91 T N -3.383 111.189 114.554 0.031 0.000 3.055 91 T HA -0.101 4.234 4.350 -0.025 0.000 0.265 91 T C 1.682 176.400 174.700 0.031 0.000 1.111 91 T CA 0.429 62.546 62.100 0.029 0.000 1.118 91 T CB -0.023 68.860 68.868 0.024 0.000 0.909 91 T HN 0.391 nan 8.240 nan 0.000 0.501 92 Q N 0.882 120.702 119.800 0.033 0.000 2.172 92 Q HA 0.098 4.423 4.340 -0.025 0.000 0.200 92 Q C 2.332 178.358 176.000 0.043 0.000 0.964 92 Q CA 1.048 56.870 55.803 0.032 0.000 0.855 92 Q CB -0.407 28.350 28.738 0.033 0.000 0.918 92 Q HN 0.765 nan 8.270 nan 0.000 0.444 93 I N -4.171 116.439 120.570 0.067 0.000 3.419 93 I HA 0.309 4.464 4.170 -0.025 0.000 0.286 93 I C 0.892 177.077 176.117 0.114 0.000 1.268 93 I CA 0.684 62.057 61.300 0.122 0.000 1.414 93 I CB 0.112 38.213 38.000 0.168 0.000 1.074 93 I HN 0.142 nan 8.210 nan 0.000 0.457 94 G N 1.444 110.284 108.800 0.067 0.000 2.207 94 G HA2 -0.236 3.709 3.960 -0.025 0.000 0.216 94 G HA3 -0.236 3.709 3.960 -0.025 0.000 0.216 94 G C 0.002 174.935 174.900 0.054 0.000 1.053 94 G CA -0.111 45.019 45.100 0.051 0.000 0.764 94 G HN 0.511 nan 8.290 nan 0.000 0.495 95 C N 2.096 121.426 119.300 0.051 0.000 2.435 95 C HA 0.847 5.292 4.460 -0.025 0.000 0.375 95 C C 1.086 176.099 174.990 0.039 0.000 1.281 95 C CA 0.784 59.829 59.018 0.045 0.000 1.963 95 C CB -0.293 27.471 27.740 0.040 0.000 2.490 95 C HN 0.971 nan 8.230 nan 0.000 0.557 96 T N 4.322 118.900 114.554 0.041 0.000 2.907 96 T HA 0.601 4.936 4.350 -0.025 0.000 0.292 96 T C -0.946 173.789 174.700 0.058 0.000 1.043 96 T CA -0.809 61.316 62.100 0.042 0.000 1.003 96 T CB 1.470 70.358 68.868 0.033 0.000 1.084 96 T HN 0.449 nan 8.240 nan 0.000 0.483 97 L N 2.576 123.846 121.223 0.079 0.000 2.280 97 L HA 0.493 4.818 4.340 -0.025 0.000 0.287 97 L C -0.455 176.517 176.870 0.171 0.000 1.023 97 L CA -0.449 54.472 54.840 0.135 0.000 0.819 97 L CB 0.463 42.622 42.059 0.165 0.000 1.212 97 L HN 0.715 nan 8.230 nan 0.000 0.420 98 N N 5.207 124.019 118.700 0.187 0.000 2.370 98 N HA 0.778 5.503 4.740 -0.025 0.000 0.303 98 N C -1.264 174.446 175.510 0.334 0.000 1.103 98 N CA -0.316 52.827 53.050 0.154 0.000 0.848 98 N CB 2.235 40.774 38.487 0.086 0.000 1.235 98 N HN 0.464 nan 8.380 nan 0.000 0.496 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574