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 2bpw_1_B 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 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 1.337 121.157 119.800 0.033 0.000 2.333 2 Q HA 0.692 5.041 4.340 0.016 0.000 0.268 2 Q C -1.318 174.705 176.000 0.039 0.000 1.007 2 Q CA -0.567 55.257 55.803 0.034 0.000 0.810 2 Q CB 1.005 29.767 28.738 0.040 0.000 1.264 2 Q HN 0.397 nan 8.270 nan 0.000 0.452 3 I N 3.701 124.290 120.570 0.032 0.000 2.389 3 I HA 0.306 4.485 4.170 0.016 0.000 0.288 3 I C 0.353 176.491 176.117 0.035 0.000 0.999 3 I CA -0.777 60.544 61.300 0.035 0.000 1.129 3 I CB 1.893 39.905 38.000 0.020 0.000 1.288 3 I HN 0.655 nan 8.210 nan 0.000 0.444 4 T N 3.459 118.055 114.554 0.069 0.000 2.849 4 T HA 0.475 4.835 4.350 0.016 0.000 0.284 4 T C 0.546 175.237 174.700 -0.015 0.000 1.004 4 T CA -0.660 61.478 62.100 0.064 0.000 1.021 4 T CB 1.334 70.358 68.868 0.260 0.000 1.013 4 T HN 0.472 nan 8.240 nan 0.000 0.527 5 L N -0.386 120.720 121.223 -0.196 0.000 2.818 5 L HA 0.314 4.664 4.340 0.016 0.000 0.243 5 L C 1.125 177.845 176.870 -0.251 0.000 1.185 5 L CA -0.518 54.191 54.840 -0.218 0.000 0.988 5 L CB -0.361 41.543 42.059 -0.257 0.000 1.292 5 L HN 0.747 nan 8.230 nan 0.000 0.519 6 W N 0.260 121.555 121.300 -0.009 0.000 2.425 6 W HA -0.043 4.626 4.660 0.016 0.000 0.277 6 W C 1.457 177.970 176.519 -0.009 0.000 1.231 6 W CA 0.374 57.713 57.345 -0.009 0.000 1.248 6 W CB 0.127 29.584 29.460 -0.006 0.000 1.117 6 W HN 0.177 nan 8.180 nan 0.000 0.568 7 Q N -0.342 119.556 119.800 0.163 0.000 2.495 7 Q HA 0.355 4.705 4.340 0.016 0.000 0.283 7 Q C -0.519 175.504 176.000 0.038 0.000 1.097 7 Q CA -1.233 54.628 55.803 0.096 0.000 0.836 7 Q CB 1.373 30.168 28.738 0.095 0.000 1.426 7 Q HN -0.093 nan 8.270 nan 0.000 0.459 8 R N 2.320 122.835 120.500 0.024 0.000 2.347 8 R HA 0.175 4.525 4.340 0.016 0.000 0.304 8 R C -1.857 174.446 176.300 0.006 0.000 1.072 8 R CA -1.218 54.884 56.100 0.004 0.000 0.980 8 R CB 0.385 30.686 30.300 0.002 0.000 0.986 8 R HN 0.248 nan 8.270 nan 0.000 0.448 9 P HA 0.029 nan 4.420 nan 0.000 0.241 9 P C -0.904 176.396 177.300 0.000 0.000 1.760 9 P CA 0.295 63.394 63.100 -0.001 0.000 1.081 9 P CB -0.064 31.629 31.700 -0.013 0.000 1.975 10 L N 3.041 124.268 121.223 0.006 0.000 2.265 10 L HA 0.379 4.729 4.340 0.016 0.000 0.288 10 L C 0.956 177.831 176.870 0.010 0.000 1.058 10 L CA -0.922 53.921 54.840 0.005 0.000 0.809 10 L CB 1.434 43.496 42.059 0.005 0.000 1.179 10 L HN 0.082 nan 8.230 nan 0.000 0.429 11 V N -0.243 119.676 119.914 0.009 0.000 3.103 11 V HA 0.656 4.785 4.120 0.016 0.000 0.318 11 V C 0.133 176.235 176.094 0.013 0.000 1.114 11 V CA -0.605 61.704 62.300 0.015 0.000 1.020 11 V CB 1.832 33.667 31.823 0.019 0.000 1.085 11 V HN 0.629 nan 8.190 nan 0.000 0.446 12 T N 3.845 118.409 114.554 0.017 0.000 2.799 12 T HA 0.704 5.064 4.350 0.016 0.000 0.286 12 T C -0.036 174.673 174.700 0.015 0.000 0.973 12 T CA -0.054 62.053 62.100 0.012 0.000 1.035 12 T CB 0.732 69.606 68.868 0.011 0.000 0.932 12 T HN 0.896 nan 8.240 nan 0.000 0.469 13 I N -0.378 120.197 120.570 0.009 0.000 2.910 13 I HA 0.782 4.961 4.170 0.016 0.000 0.310 13 I C -0.608 175.511 176.117 0.003 0.000 1.043 13 I CA -1.325 59.981 61.300 0.010 0.000 1.053 13 I CB 2.166 40.170 38.000 0.006 0.000 1.242 13 I HN 0.375 nan 8.210 nan 0.000 0.452 14 K N 4.547 124.949 120.400 0.004 0.000 2.502 14 K HA 0.651 4.981 4.320 0.016 0.000 0.254 14 K C -1.866 174.730 176.600 -0.007 0.000 0.947 14 K CA -0.582 55.703 56.287 -0.003 0.000 0.834 14 K CB 1.906 34.405 32.500 -0.001 0.000 1.112 14 K HN 0.814 nan 8.250 nan 0.000 0.427 15 I N 3.359 123.920 120.570 -0.015 0.000 2.512 15 I HA 0.370 4.550 4.170 0.016 0.000 0.287 15 I C 0.296 176.395 176.117 -0.030 0.000 1.069 15 I CA 0.128 61.414 61.300 -0.023 0.000 1.056 15 I CB 1.585 39.567 38.000 -0.031 0.000 1.229 15 I HN 0.909 nan 8.210 nan 0.000 0.429 16 G N 4.520 113.304 108.800 -0.028 0.000 2.176 16 G HA2 -0.155 3.814 3.960 0.016 0.000 0.252 16 G HA3 -0.155 3.814 3.960 0.016 0.000 0.252 16 G C 0.985 175.872 174.900 -0.021 0.000 1.024 16 G CA 0.237 45.319 45.100 -0.029 0.000 0.755 16 G HN 1.955 nan 8.290 nan 0.000 0.507 17 G N -1.984 106.807 108.800 -0.016 0.000 2.162 17 G HA2 -0.225 3.745 3.960 0.016 0.000 0.260 17 G HA3 -0.225 3.745 3.960 0.016 0.000 0.260 17 G C 0.242 175.134 174.900 -0.013 0.000 0.976 17 G CA 1.277 46.370 45.100 -0.012 0.000 0.655 17 G HN 1.211 nan 8.290 nan 0.000 0.533 18 Q N -0.844 118.947 119.800 -0.016 0.000 2.297 18 Q HA 0.797 5.146 4.340 0.016 0.000 0.268 18 Q C -0.071 175.921 176.000 -0.013 0.000 1.045 18 Q CA -0.817 54.976 55.803 -0.016 0.000 0.861 18 Q CB 1.966 30.691 28.738 -0.021 0.000 1.344 18 Q HN 0.290 nan 8.270 nan 0.000 0.452 19 L N 1.413 122.630 121.223 -0.011 0.000 2.334 19 L HA 0.605 4.954 4.340 0.016 0.000 0.276 19 L C -0.749 176.116 176.870 -0.009 0.000 1.014 19 L CA -0.675 54.161 54.840 -0.008 0.000 0.815 19 L CB 1.612 43.668 42.059 -0.005 0.000 1.268 19 L HN 0.489 nan 8.230 nan 0.000 0.428 20 K N 1.366 121.761 120.400 -0.008 0.000 2.533 20 K HA 0.439 4.769 4.320 0.016 0.000 0.272 20 K C -1.348 175.249 176.600 -0.005 0.000 0.985 20 K CA -0.854 55.428 56.287 -0.009 0.000 0.876 20 K CB 1.972 34.464 32.500 -0.013 0.000 1.452 20 K HN 0.263 nan 8.250 nan 0.000 0.439 21 E N 0.763 120.960 120.200 -0.005 0.000 2.231 21 E HA 0.663 5.022 4.350 0.016 0.000 0.277 21 E C -0.986 175.611 176.600 -0.004 0.000 0.999 21 E CA -0.597 55.801 56.400 -0.002 0.000 0.827 21 E CB 1.884 31.583 29.700 -0.002 0.000 1.101 21 E HN 0.612 nan 8.360 nan 0.000 0.393 22 A N 2.451 125.270 122.820 -0.002 0.000 2.515 22 A HA 0.580 4.909 4.320 0.016 0.000 0.296 22 A C -1.434 176.147 177.584 -0.005 0.000 1.094 22 A CA -0.710 51.324 52.037 -0.005 0.000 0.718 22 A CB 1.268 20.265 19.000 -0.004 0.000 1.307 22 A HN 0.427 nan 8.150 nan 0.000 0.408 23 L N 1.176 122.394 121.223 -0.009 0.000 2.282 23 L HA 0.529 4.878 4.340 0.016 0.000 0.288 23 L C -0.743 176.119 176.870 -0.013 0.000 1.033 23 L CA -0.279 54.554 54.840 -0.011 0.000 0.807 23 L CB 0.907 42.957 42.059 -0.015 0.000 1.209 23 L HN 0.589 nan 8.230 nan 0.000 0.423 24 L N 5.174 126.389 121.223 -0.014 0.000 2.385 24 L HA 0.233 4.582 4.340 0.016 0.000 0.285 24 L C -0.367 176.489 176.870 -0.023 0.000 1.125 24 L CA -0.026 54.803 54.840 -0.017 0.000 0.890 24 L CB -0.042 42.006 42.059 -0.018 0.000 1.251 24 L HN 0.575 nan 8.230 nan 0.000 0.445 25 D N 1.967 122.353 120.400 -0.023 0.000 2.454 25 D HA 0.103 4.752 4.640 0.016 0.000 0.225 25 D C 1.278 177.562 176.300 -0.026 0.000 1.081 25 D CA -0.197 53.786 54.000 -0.027 0.000 0.864 25 D CB 1.582 42.367 40.800 -0.026 0.000 1.040 25 D HN 0.531 nan 8.370 nan 0.000 0.517 26 T N -0.368 114.168 114.554 -0.029 0.000 3.055 26 T HA 0.038 4.397 4.350 0.016 0.000 0.265 26 T C 1.623 176.307 174.700 -0.026 0.000 1.111 26 T CA 0.435 62.519 62.100 -0.025 0.000 1.118 26 T CB 0.189 69.041 68.868 -0.026 0.000 0.909 26 T HN 0.284 nan 8.240 nan 0.000 0.501 27 G N 0.621 109.402 108.800 -0.033 0.000 3.088 27 G HA2 0.525 4.494 3.960 0.016 0.000 0.212 27 G HA3 0.525 4.494 3.960 0.016 0.000 0.212 27 G C 0.362 175.242 174.900 -0.033 0.000 1.173 27 G CA -0.004 45.075 45.100 -0.034 0.000 0.779 27 G HN 0.796 nan 8.290 nan 0.000 0.540 28 A N 0.294 123.097 122.820 -0.029 0.000 2.271 28 A HA 0.531 4.860 4.320 0.016 0.000 0.317 28 A C 0.686 178.259 177.584 -0.018 0.000 1.245 28 A CA -0.547 51.474 52.037 -0.027 0.000 0.857 28 A CB 0.934 19.919 19.000 -0.025 0.000 1.175 28 A HN 0.099 nan 8.150 nan 0.000 0.512 29 D N 1.094 121.484 120.400 -0.016 0.000 2.123 29 D HA -0.053 4.596 4.640 0.016 0.000 0.200 29 D C -0.222 176.077 176.300 -0.001 0.000 0.976 29 D CA 1.298 55.294 54.000 -0.007 0.000 0.831 29 D CB 0.301 41.098 40.800 -0.004 0.000 0.974 29 D HN 0.626 nan 8.370 nan 0.000 0.469 30 D N 0.404 120.804 120.400 -0.001 0.000 2.299 30 D HA 0.223 4.872 4.640 0.016 0.000 0.243 30 D C -0.269 176.034 176.300 0.005 0.000 0.982 30 D CA -0.208 53.797 54.000 0.008 0.000 0.924 30 D CB 1.808 42.617 40.800 0.015 0.000 1.238 30 D HN -0.249 nan 8.370 nan 0.000 0.484 31 T N 0.688 115.249 114.554 0.012 0.000 2.743 31 T HA 0.367 4.726 4.350 0.016 0.000 0.293 31 T C -0.041 174.667 174.700 0.013 0.000 0.945 31 T CA -0.435 61.671 62.100 0.010 0.000 1.030 31 T CB 0.777 69.653 68.868 0.014 0.000 0.912 31 T HN 0.036 nan 8.240 nan 0.000 0.483 32 V N 5.505 125.421 119.914 0.004 0.000 2.409 32 V HA 0.432 4.561 4.120 0.016 0.000 0.290 32 V C -0.467 175.624 176.094 -0.005 0.000 1.017 32 V CA -0.841 61.461 62.300 0.003 0.000 0.841 32 V CB 1.280 33.101 31.823 -0.004 0.000 1.003 32 V HN 0.635 nan 8.190 nan 0.000 0.426 33 L N 3.361 124.581 121.223 -0.006 0.000 2.352 33 L HA 0.530 4.879 4.340 0.016 0.000 0.269 33 L C 0.667 177.521 176.870 -0.026 0.000 1.034 33 L CA -0.102 54.727 54.840 -0.019 0.000 0.806 33 L CB 1.245 43.287 42.059 -0.028 0.000 1.244 33 L HN 0.594 nan 8.230 nan 0.000 0.447 34 E N 0.185 120.367 120.200 -0.030 0.000 2.425 34 E HA 0.009 4.369 4.350 0.016 0.000 0.258 34 E C -0.421 176.152 176.600 -0.045 0.000 1.151 34 E CA -0.362 56.018 56.400 -0.033 0.000 0.958 34 E CB 0.337 30.019 29.700 -0.029 0.000 0.968 34 E HN 0.360 nan 8.360 nan 0.000 0.451 35 E N 2.243 122.415 120.200 -0.046 0.000 2.729 35 E HA -0.067 4.292 4.350 0.016 0.000 0.246 35 E C -0.781 175.781 176.600 -0.064 0.000 0.984 35 E CA 0.871 57.237 56.400 -0.057 0.000 0.951 35 E CB -0.213 29.458 29.700 -0.048 0.000 0.914 35 E HN 0.416 nan 8.360 nan 0.000 0.509 36 M N 1.263 120.810 119.600 -0.088 0.000 2.773 36 M HA 0.472 4.961 4.480 0.016 0.000 0.270 36 M C -1.115 175.100 176.300 -0.141 0.000 1.238 36 M CA -0.885 54.355 55.300 -0.100 0.000 0.832 36 M CB 1.711 34.251 32.600 -0.100 0.000 1.672 36 M HN 0.037 nan 8.290 nan 0.000 0.480 37 S N 2.020 117.644 115.700 -0.127 0.000 2.422 37 S HA 0.688 5.167 4.470 0.016 0.000 0.298 37 S C -0.617 173.856 174.600 -0.212 0.000 1.118 37 S CA -0.705 57.411 58.200 -0.139 0.000 1.083 37 S CB 0.245 63.405 63.200 -0.066 0.000 0.971 37 S HN 0.477 nan 8.310 nan 0.000 0.478 38 L N 4.839 125.825 121.223 -0.395 0.000 2.330 38 L HA 0.596 4.945 4.340 0.016 0.000 0.271 38 L C -1.829 174.908 176.870 -0.220 0.000 1.013 38 L CA -2.214 52.345 54.840 -0.468 0.000 0.816 38 L CB 1.585 43.037 42.059 -1.011 0.000 1.287 38 L HN 0.390 nan 8.230 nan 0.000 0.435 39 P HA 0.366 nan 4.420 nan 0.000 0.276 39 P C -0.022 177.408 177.300 0.217 0.000 1.261 39 P CA 0.166 63.311 63.100 0.076 0.000 0.800 39 P CB 1.108 32.835 31.700 0.044 0.000 1.066 40 G N 0.498 109.418 108.800 0.199 0.000 2.681 40 G HA2 -0.154 3.815 3.960 0.016 0.000 0.220 40 G HA3 -0.154 3.815 3.960 0.016 0.000 0.220 40 G C -0.491 174.559 174.900 0.251 0.000 1.353 40 G CA -0.635 44.588 45.100 0.204 0.000 0.872 40 G HN 0.739 nan 8.290 nan 0.000 0.557 41 R N -0.611 119.975 120.500 0.142 0.000 2.541 41 R HA 0.685 5.034 4.340 0.016 0.000 0.254 41 R C -0.018 176.274 176.300 -0.013 0.000 1.130 41 R CA 0.046 56.174 56.100 0.047 0.000 1.152 41 R CB 1.016 31.275 30.300 -0.067 0.000 1.222 41 R HN 0.877 nan 8.270 nan 0.000 0.579 42 W N -0.120 121.009 121.300 -0.285 0.000 3.256 42 W HA 0.529 5.193 4.660 0.006 0.000 0.324 42 W C -1.447 174.923 176.519 -0.249 0.000 1.196 42 W CA -0.996 56.059 57.345 -0.482 0.000 1.206 42 W CB 0.663 29.637 29.460 -0.811 0.000 1.385 42 W HN 0.218 nan 8.180 nan 0.000 0.522 43 K N 3.105 123.515 120.400 0.017 0.000 2.139 43 K HA 0.604 4.934 4.320 0.016 0.000 0.243 43 K C -2.346 174.371 176.600 0.195 0.000 0.983 43 K CA -1.938 54.336 56.287 -0.021 0.000 0.890 43 K CB 1.293 33.781 32.500 -0.020 0.000 1.090 43 K HN 0.148 nan 8.250 nan 0.000 0.445 44 P HA 0.352 nan 4.420 nan 0.000 0.290 44 P C -1.206 176.172 177.300 0.130 0.000 1.275 44 P CA -0.525 62.708 63.100 0.222 0.000 0.841 44 P CB 1.334 33.130 31.700 0.159 0.000 1.042 45 K N 2.449 122.926 120.400 0.128 0.000 2.502 45 K HA 0.522 4.851 4.320 0.016 0.000 0.257 45 K C -0.898 175.765 176.600 0.105 0.000 0.938 45 K CA -0.731 55.615 56.287 0.098 0.000 0.819 45 K CB 2.108 34.659 32.500 0.085 0.000 1.333 45 K HN 0.528 nan 8.250 nan 0.000 0.434 46 M N 4.869 124.543 119.600 0.124 0.000 2.134 46 M HA 0.436 4.926 4.480 0.016 0.000 0.310 46 M C -0.163 176.293 176.300 0.261 0.000 0.966 46 M CA -0.725 54.689 55.300 0.190 0.000 0.922 46 M CB 0.880 33.578 32.600 0.163 0.000 1.537 46 M HN 0.492 nan 8.290 nan 0.000 0.424 47 I N -0.096 120.596 120.570 0.204 0.000 2.530 47 I HA 0.937 5.117 4.170 0.016 0.000 0.297 47 I C 0.128 176.151 176.117 -0.157 0.000 1.011 47 I CA -0.881 60.462 61.300 0.072 0.000 1.107 47 I CB 2.115 40.121 38.000 0.011 0.000 1.285 47 I HN 0.641 nan 8.210 nan 0.000 0.436 48 G N 2.928 111.402 108.800 -0.543 0.000 2.372 48 G HA2 0.646 4.615 3.960 0.016 0.000 0.323 48 G HA3 0.646 4.615 3.960 0.016 0.000 0.323 48 G C -0.274 174.332 174.900 -0.490 0.000 1.152 48 G CA -0.464 43.999 45.100 -1.061 0.000 0.906 48 G HN 1.027 nan 8.290 nan 0.000 0.460 49 G N 0.695 109.284 108.800 -0.352 0.000 3.039 49 G HA2 0.398 4.368 3.960 0.016 0.000 0.159 49 G HA3 0.398 4.368 3.960 0.016 0.000 0.159 49 G C 0.719 175.519 174.900 -0.167 0.000 1.284 49 G CA -0.440 44.541 45.100 -0.198 0.000 0.996 49 G HN 0.467 nan 8.290 nan 0.000 0.592 50 I N 0.620 121.127 120.570 -0.105 0.000 2.439 50 I HA 0.139 4.318 4.170 0.016 0.000 0.251 50 I C 2.317 178.397 176.117 -0.062 0.000 1.139 50 I CA 1.498 62.752 61.300 -0.076 0.000 1.438 50 I CB 0.010 37.977 38.000 -0.054 0.000 1.085 50 I HN 0.399 nan 8.210 nan 0.000 0.427 51 G N -0.691 108.073 108.800 -0.060 0.000 3.434 51 G HA2 0.532 4.501 3.960 0.016 0.000 0.258 51 G HA3 0.532 4.501 3.960 0.016 0.000 0.258 51 G C 0.623 175.512 174.900 -0.019 0.000 1.128 51 G CA 0.296 45.377 45.100 -0.031 0.000 0.792 51 G HN 0.744 nan 8.290 nan 0.000 0.539 52 G N -0.446 108.315 108.800 -0.065 0.000 2.384 52 G HA2 0.031 4.000 3.960 0.016 0.000 0.204 52 G HA3 0.031 4.000 3.960 0.016 0.000 0.204 52 G C -0.745 174.072 174.900 -0.138 0.000 1.237 52 G CA -1.041 44.052 45.100 -0.012 0.000 1.060 52 G HN 0.220 nan 8.290 nan 0.000 0.514 53 F N 0.851 120.802 119.950 0.002 0.000 2.403 53 F HA 0.822 5.356 4.527 0.013 0.000 0.326 53 F C 1.179 176.981 175.800 0.003 0.000 1.081 53 F CA -0.081 57.921 58.000 0.003 0.000 1.041 53 F CB 1.557 40.560 39.000 0.006 0.000 1.234 53 F HN 0.668 nan 8.300 nan 0.000 0.503 54 I N -1.296 119.379 120.570 0.176 0.000 3.074 54 I HA 0.597 4.777 4.170 0.016 0.000 0.310 54 I C -1.265 174.917 176.117 0.109 0.000 1.153 54 I CA -1.262 60.099 61.300 0.103 0.000 0.993 54 I CB 2.238 40.263 38.000 0.042 0.000 1.237 54 I HN 0.167 nan 8.210 nan 0.000 0.443 55 K N 2.997 123.440 120.400 0.072 0.000 2.185 55 K HA 0.675 5.004 4.320 0.016 0.000 0.269 55 K C -0.700 175.918 176.600 0.031 0.000 0.987 55 K CA -0.448 55.880 56.287 0.067 0.000 0.865 55 K CB 2.131 34.668 32.500 0.063 0.000 1.090 55 K HN 0.667 nan 8.250 nan 0.000 0.450 56 V N 0.246 120.181 119.914 0.035 0.000 3.126 56 V HA 0.651 4.781 4.120 0.016 0.000 0.314 56 V C -0.494 175.591 176.094 -0.015 0.000 1.138 56 V CA -1.292 61.005 62.300 -0.005 0.000 1.034 56 V CB 2.117 33.951 31.823 0.018 0.000 1.075 56 V HN 0.635 nan 8.190 nan 0.000 0.442 57 R N 1.699 122.145 120.500 -0.090 0.000 2.387 57 R HA 0.521 4.870 4.340 0.016 0.000 0.314 57 R C -0.727 175.563 176.300 -0.016 0.000 0.958 57 R CA -0.534 55.484 56.100 -0.136 0.000 0.846 57 R CB 1.815 31.718 30.300 -0.662 0.000 1.147 57 R HN 0.949 nan 8.270 nan 0.000 0.447 58 Q N 2.708 122.523 119.800 0.025 0.000 2.257 58 Q HA 0.295 4.644 4.340 0.016 0.000 0.255 58 Q C -1.340 174.601 176.000 -0.098 0.000 0.920 58 Q CA -0.527 55.295 55.803 0.030 0.000 0.927 58 Q CB 1.157 29.931 28.738 0.060 0.000 1.229 58 Q HN 0.504 nan 8.270 nan 0.000 0.433 59 Y N 1.464 121.821 120.300 0.095 0.000 2.352 59 Y HA 0.354 4.912 4.550 0.012 0.000 0.339 59 Y C -0.457 175.481 175.900 0.064 0.000 0.992 59 Y CA -0.742 57.413 58.100 0.093 0.000 1.100 59 Y CB 1.809 40.308 38.460 0.066 0.000 1.192 59 Y HN 0.679 nan 8.280 nan 0.000 0.458 60 D N 2.283 122.787 120.400 0.173 0.000 2.217 60 D HA 0.210 4.859 4.640 0.016 0.000 0.248 60 D C -0.456 175.908 176.300 0.107 0.000 1.008 60 D CA -0.365 53.703 54.000 0.113 0.000 0.914 60 D CB 1.455 42.297 40.800 0.070 0.000 1.182 60 D HN 0.575 nan 8.370 nan 0.000 0.451 61 Q N 0.170 120.016 119.800 0.077 0.000 2.460 61 Q HA -0.159 4.190 4.340 0.016 0.000 0.311 61 Q C -0.661 175.376 176.000 0.061 0.000 1.396 61 Q CA 0.363 56.202 55.803 0.061 0.000 0.838 61 Q CB -0.681 28.088 28.738 0.052 0.000 1.140 61 Q HN 0.377 nan 8.270 nan 0.000 0.415 62 I N 1.122 121.729 120.570 0.061 0.000 2.353 62 I HA 0.234 4.413 4.170 0.016 0.000 0.293 62 I C 0.535 176.668 176.117 0.027 0.000 0.992 62 I CA -0.572 60.753 61.300 0.042 0.000 1.268 62 I CB 1.211 39.233 38.000 0.037 0.000 1.387 62 I HN 0.261 nan 8.210 nan 0.000 0.478 63 L N 8.158 129.392 121.223 0.018 0.000 2.319 63 L HA 0.479 4.828 4.340 0.016 0.000 0.280 63 L C -0.679 176.197 176.870 0.010 0.000 1.099 63 L CA -0.044 54.805 54.840 0.016 0.000 0.828 63 L CB 1.130 43.197 42.059 0.013 0.000 1.150 63 L HN 0.602 nan 8.230 nan 0.000 0.442 64 I N 5.125 125.704 120.570 0.015 0.000 2.534 64 I HA 0.261 4.441 4.170 0.016 0.000 0.286 64 I C -0.691 175.440 176.117 0.023 0.000 1.094 64 I CA -0.454 60.853 61.300 0.013 0.000 1.055 64 I CB 1.727 39.733 38.000 0.010 0.000 1.225 64 I HN 0.693 nan 8.210 nan 0.000 0.435 65 E N 8.684 128.896 120.200 0.021 0.000 2.089 65 E HA 0.357 4.716 4.350 0.016 0.000 0.284 65 E C -1.193 175.432 176.600 0.042 0.000 1.023 65 E CA -0.553 55.867 56.400 0.032 0.000 0.819 65 E CB 0.879 30.589 29.700 0.017 0.000 1.076 65 E HN 0.594 nan 8.360 nan 0.000 0.396 66 I N 4.061 124.673 120.570 0.071 0.000 2.328 66 I HA 0.152 4.331 4.170 0.016 0.000 0.287 66 I C 0.253 176.453 176.117 0.139 0.000 1.012 66 I CA -0.790 60.554 61.300 0.074 0.000 1.195 66 I CB 1.049 39.081 38.000 0.053 0.000 1.350 66 I HN 0.629 nan 8.210 nan 0.000 0.464 67 C N 5.944 125.308 119.300 0.107 0.000 4.028 67 C HA -0.154 4.316 4.460 0.016 0.000 0.300 67 C C 1.648 176.713 174.990 0.124 0.000 1.399 67 C CA 0.842 59.941 59.018 0.136 0.000 2.051 67 C CB -2.413 25.432 27.740 0.174 0.000 1.318 67 C HN 1.328 nan 8.230 nan 0.000 0.696 68 G N -0.053 108.756 108.800 0.014 0.000 2.155 68 G HA2 -0.251 3.718 3.960 0.016 0.000 0.257 68 G HA3 -0.251 3.718 3.960 0.016 0.000 0.257 68 G C -0.122 174.630 174.900 -0.247 0.000 0.983 68 G CA 0.696 45.726 45.100 -0.116 0.000 0.676 68 G HN 0.951 nan 8.290 nan 0.000 0.528 69 H N 0.360 119.432 119.070 0.003 0.000 2.539 69 H HA 0.372 4.937 4.556 0.015 0.000 0.332 69 H C 0.240 175.570 175.328 0.004 0.000 1.031 69 H CA -0.575 55.476 56.048 0.004 0.000 1.206 69 H CB 1.245 31.010 29.762 0.005 0.000 1.446 69 H HN 0.203 nan 8.280 nan 0.000 0.496 70 K N 1.584 122.038 120.400 0.090 0.000 2.185 70 K HA 0.623 4.953 4.320 0.016 0.000 0.271 70 K C -0.465 176.174 176.600 0.064 0.000 1.013 70 K CA -0.494 55.828 56.287 0.059 0.000 0.943 70 K CB 1.243 33.761 32.500 0.031 0.000 0.998 70 K HN 0.659 nan 8.250 nan 0.000 0.468 71 A N 2.948 125.795 122.820 0.046 0.000 2.517 71 A HA 0.583 4.913 4.320 0.016 0.000 0.297 71 A C -1.190 176.412 177.584 0.030 0.000 1.050 71 A CA -0.754 51.306 52.037 0.038 0.000 0.694 71 A CB 0.822 19.843 19.000 0.034 0.000 1.277 71 A HN 0.657 nan 8.150 nan 0.000 0.400 72 I N 2.211 122.798 120.570 0.029 0.000 2.439 72 I HA 0.657 4.836 4.170 0.016 0.000 0.283 72 I C 0.558 176.694 176.117 0.031 0.000 1.023 72 I CA -0.133 61.184 61.300 0.029 0.000 1.100 72 I CB 1.912 39.929 38.000 0.028 0.000 1.238 72 I HN 0.907 nan 8.210 nan 0.000 0.445 73 G N 3.234 112.056 108.800 0.036 0.000 2.650 73 G HA2 0.392 4.362 3.960 0.016 0.000 0.310 73 G HA3 0.392 4.362 3.960 0.016 0.000 0.310 73 G C -1.199 173.733 174.900 0.053 0.000 1.270 73 G CA -0.418 44.706 45.100 0.040 0.000 0.810 73 G HN 0.258 nan 8.290 nan 0.000 0.493 74 T N 0.524 115.110 114.554 0.054 0.000 2.814 74 T HA 0.505 4.865 4.350 0.016 0.000 0.297 74 T C -0.244 174.500 174.700 0.073 0.000 0.956 74 T CA 0.083 62.225 62.100 0.071 0.000 1.123 74 T CB 1.145 70.049 68.868 0.060 0.000 0.902 74 T HN 0.447 nan 8.240 nan 0.000 0.528 75 V N 5.251 125.228 119.914 0.106 0.000 2.540 75 V HA 0.475 4.604 4.120 0.016 0.000 0.302 75 V C -0.306 175.872 176.094 0.140 0.000 1.035 75 V CA -0.913 61.444 62.300 0.095 0.000 0.873 75 V CB 1.790 33.655 31.823 0.070 0.000 0.992 75 V HN 0.713 nan 8.190 nan 0.000 0.428 76 L N 4.867 126.147 121.223 0.094 0.000 2.296 76 L HA 0.661 5.011 4.340 0.016 0.000 0.286 76 L C -0.641 176.270 176.870 0.068 0.000 1.023 76 L CA -0.786 54.111 54.840 0.095 0.000 0.812 76 L CB 1.860 43.952 42.059 0.056 0.000 1.223 76 L HN 0.330 nan 8.230 nan 0.000 0.421 77 V N 2.323 122.285 119.914 0.081 0.000 2.398 77 V HA 0.917 5.047 4.120 0.016 0.000 0.286 77 V C 0.450 176.529 176.094 -0.024 0.000 1.026 77 V CA -0.175 62.135 62.300 0.017 0.000 0.868 77 V CB 1.241 33.070 31.823 0.009 0.000 0.982 77 V HN 0.989 nan 8.190 nan 0.000 0.443 78 G N 5.043 113.825 108.800 -0.031 0.000 2.489 78 G HA2 0.498 4.468 3.960 0.016 0.000 0.305 78 G HA3 0.498 4.468 3.960 0.016 0.000 0.305 78 G C -3.187 171.696 174.900 -0.030 0.000 1.311 78 G CA -0.632 44.446 45.100 -0.038 0.000 0.813 78 G HN 0.420 nan 8.290 nan 0.000 0.480 79 P HA 0.223 nan 4.420 nan 0.000 0.244 79 P C -0.183 177.107 177.300 -0.017 0.000 1.769 79 P CA 0.377 63.465 63.100 -0.019 0.000 1.102 79 P CB 0.304 31.995 31.700 -0.014 0.000 1.937 80 T N 2.352 116.895 114.554 -0.019 0.000 2.902 80 T HA 0.412 4.772 4.350 0.016 0.000 0.283 80 T C -1.431 173.258 174.700 -0.019 0.000 1.009 80 T CA -2.136 59.953 62.100 -0.019 0.000 1.051 80 T CB 0.920 69.776 68.868 -0.020 0.000 0.999 80 T HN -0.038 nan 8.240 nan 0.000 0.474 81 P HA 0.033 nan 4.420 nan 0.000 0.215 81 P C 0.042 177.332 177.300 -0.016 0.000 1.153 81 P CA 0.767 63.857 63.100 -0.017 0.000 0.853 81 P CB 0.028 31.717 31.700 -0.018 0.000 0.788 82 V N -5.886 114.018 119.914 -0.017 0.000 3.202 82 V HA 0.494 4.623 4.120 0.016 0.000 0.306 82 V C -0.978 175.106 176.094 -0.016 0.000 1.283 82 V CA -1.379 60.911 62.300 -0.016 0.000 1.065 82 V CB 1.636 33.451 31.823 -0.014 0.000 1.079 82 V HN -0.266 nan 8.190 nan 0.000 0.448 83 N N 1.364 120.055 118.700 -0.015 0.000 2.475 83 N HA 0.505 5.254 4.740 0.016 0.000 0.267 83 N C -0.819 174.683 175.510 -0.013 0.000 1.169 83 N CA 0.236 53.277 53.050 -0.015 0.000 0.947 83 N CB 1.006 39.484 38.487 -0.014 0.000 1.061 83 N HN 0.671 nan 8.380 nan 0.000 0.466 84 I N 3.199 123.761 120.570 -0.013 0.000 2.406 84 I HA 0.304 4.483 4.170 0.016 0.000 0.290 84 I C -0.138 175.973 176.117 -0.009 0.000 0.999 84 I CA -0.734 60.558 61.300 -0.013 0.000 1.124 84 I CB 1.708 39.698 38.000 -0.016 0.000 1.289 84 I HN 0.164 nan 8.210 nan 0.000 0.441 85 I N 5.480 126.044 120.570 -0.010 0.000 2.307 85 I HA 0.355 4.534 4.170 0.016 0.000 0.289 85 I C 0.789 176.900 176.117 -0.010 0.000 1.021 85 I CA 0.053 61.349 61.300 -0.007 0.000 1.224 85 I CB 0.757 38.752 38.000 -0.007 0.000 1.376 85 I HN 0.607 nan 8.210 nan 0.000 0.470 86 G N 5.570 114.366 108.800 -0.006 0.000 2.531 86 G HA2 0.377 4.347 3.960 0.016 0.000 0.313 86 G HA3 0.377 4.347 3.960 0.016 0.000 0.313 86 G C 0.861 175.757 174.900 -0.007 0.000 1.238 86 G CA -0.560 44.535 45.100 -0.008 0.000 0.994 86 G HN 0.586 nan 8.290 nan 0.000 0.493 87 R N -0.436 120.060 120.500 -0.007 0.000 2.200 87 R HA -0.170 4.179 4.340 0.016 0.000 0.234 87 R C 2.249 178.548 176.300 -0.002 0.000 1.127 87 R CA 1.672 57.769 56.100 -0.006 0.000 0.989 87 R CB -0.293 30.004 30.300 -0.005 0.000 0.869 87 R HN 0.790 nan 8.270 nan 0.000 0.459 88 N N 0.361 119.063 118.700 0.003 0.000 2.244 88 N HA -0.152 4.597 4.740 0.016 0.000 0.183 88 N C 1.544 177.058 175.510 0.007 0.000 1.016 88 N CA 1.049 54.104 53.050 0.008 0.000 0.866 88 N CB -0.162 38.333 38.487 0.014 0.000 0.980 88 N HN 0.186 nan 8.380 nan 0.000 0.430 89 L N -0.344 120.881 121.223 0.004 0.000 2.408 89 L HA 0.214 4.563 4.340 0.016 0.000 0.215 89 L C 2.030 178.894 176.870 -0.010 0.000 1.081 89 L CA 0.075 54.916 54.840 0.002 0.000 0.840 89 L CB -0.133 41.929 42.059 0.006 0.000 1.002 89 L HN 0.203 nan 8.230 nan 0.000 0.468 90 L N 0.032 121.246 121.223 -0.014 0.000 2.083 90 L HA -0.172 4.177 4.340 0.016 0.000 0.209 90 L C 2.749 179.601 176.870 -0.029 0.000 1.083 90 L CA 1.888 56.712 54.840 -0.027 0.000 0.752 90 L CB -0.863 41.182 42.059 -0.023 0.000 0.899 90 L HN 0.425 nan 8.230 nan 0.000 0.433 91 T N -3.600 110.944 114.554 -0.017 0.000 2.904 91 T HA -0.174 4.185 4.350 0.016 0.000 0.267 91 T C 1.760 176.452 174.700 -0.013 0.000 1.059 91 T CA 0.733 62.825 62.100 -0.014 0.000 1.137 91 T CB -0.215 68.650 68.868 -0.005 0.000 0.879 91 T HN 0.361 nan 8.240 nan 0.000 0.467 92 Q N 1.084 120.879 119.800 -0.009 0.000 2.084 92 Q HA 0.033 4.382 4.340 0.016 0.000 0.202 92 Q C 2.447 178.441 176.000 -0.009 0.000 0.978 92 Q CA 1.529 57.332 55.803 -0.000 0.000 0.844 92 Q CB -0.470 28.274 28.738 0.010 0.000 0.898 92 Q HN 0.815 nan 8.270 nan 0.000 0.426 93 I N -3.362 117.184 120.570 -0.040 0.000 3.564 93 I HA 0.281 4.461 4.170 0.016 0.000 0.294 93 I C 0.711 176.743 176.117 -0.141 0.000 1.289 93 I CA 0.608 61.844 61.300 -0.107 0.000 1.325 93 I CB -0.306 37.578 38.000 -0.194 0.000 1.039 93 I HN 0.169 nan 8.210 nan 0.000 0.474 94 G N 1.546 110.301 108.800 -0.074 0.000 2.291 94 G HA2 -0.261 3.708 3.960 0.016 0.000 0.271 94 G HA3 -0.261 3.708 3.960 0.016 0.000 0.271 94 G C -0.039 174.821 174.900 -0.067 0.000 1.099 94 G CA -0.003 45.062 45.100 -0.058 0.000 0.919 94 G HN 0.533 nan 8.290 nan 0.000 0.496 95 C N 1.360 120.623 119.300 -0.062 0.000 2.388 95 C HA 0.923 5.393 4.460 0.016 0.000 0.362 95 C C 1.056 176.031 174.990 -0.025 0.000 1.266 95 C CA 0.733 59.720 59.018 -0.051 0.000 2.028 95 C CB 0.225 27.933 27.740 -0.053 0.000 2.440 95 C HN 1.107 nan 8.230 nan 0.000 0.547 96 T N 3.612 118.157 114.554 -0.015 0.000 2.865 96 T HA 0.656 5.015 4.350 0.016 0.000 0.294 96 T C -1.036 173.674 174.700 0.018 0.000 1.119 96 T CA -0.778 61.323 62.100 0.002 0.000 1.007 96 T CB 0.955 69.824 68.868 0.001 0.000 1.225 96 T HN 0.537 nan 8.240 nan 0.000 0.515 97 L N 1.609 122.858 121.223 0.044 0.000 2.329 97 L HA 0.603 4.952 4.340 0.016 0.000 0.279 97 L C -0.343 176.602 176.870 0.126 0.000 1.014 97 L CA -0.955 53.936 54.840 0.085 0.000 0.814 97 L CB 1.469 43.593 42.059 0.109 0.000 1.257 97 L HN 0.689 nan 8.230 nan 0.000 0.424 98 N N 3.615 122.408 118.700 0.154 0.000 2.260 98 N HA 0.677 5.426 4.740 0.016 0.000 0.293 98 N C -1.238 174.425 175.510 0.255 0.000 1.058 98 N CA -0.306 52.817 53.050 0.121 0.000 0.824 98 N CB 2.944 41.457 38.487 0.043 0.000 1.551 98 N HN 0.426 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.016 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574