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 3el0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.748 120.558 119.800 0.017 0.000 2.331 2 Q HA 0.664 5.012 4.340 0.013 0.000 0.267 2 Q C -1.112 174.900 176.000 0.019 0.000 1.006 2 Q CA -0.688 55.123 55.803 0.014 0.000 0.818 2 Q CB 1.126 29.877 28.738 0.023 0.000 1.276 2 Q HN 0.396 nan 8.270 nan 0.000 0.450 3 I N 4.073 124.649 120.570 0.009 0.000 2.355 3 I HA 0.272 4.449 4.170 0.013 0.000 0.288 3 I C 0.480 176.600 176.117 0.004 0.000 0.999 3 I CA -0.700 60.606 61.300 0.011 0.000 1.163 3 I CB 1.729 39.729 38.000 -0.001 0.000 1.316 3 I HN 0.690 nan 8.210 nan 0.000 0.454 4 T N 3.529 118.097 114.554 0.024 0.000 2.824 4 T HA 0.516 4.874 4.350 0.013 0.000 0.277 4 T C 0.479 175.141 174.700 -0.064 0.000 0.975 4 T CA -0.596 61.499 62.100 -0.009 0.000 0.966 4 T CB 1.482 70.414 68.868 0.107 0.000 1.054 4 T HN 0.495 nan 8.240 nan 0.000 0.533 5 L N -0.858 120.226 121.223 -0.231 0.000 3.122 5 L HA 0.332 4.680 4.340 0.013 0.000 0.274 5 L C 1.162 177.876 176.870 -0.260 0.000 1.222 5 L CA -0.555 54.147 54.840 -0.231 0.000 1.028 5 L CB -0.125 41.778 42.059 -0.260 0.000 1.386 5 L HN 0.753 nan 8.230 nan 0.000 0.578 6 W N 1.793 123.088 121.300 -0.008 0.000 2.364 6 W HA -0.112 4.543 4.660 -0.009 0.000 0.281 6 W C 1.495 178.009 176.519 -0.008 0.000 1.219 6 W CA 0.849 58.189 57.345 -0.008 0.000 1.220 6 W CB -0.071 29.386 29.460 -0.006 0.000 1.127 6 W HN 0.079 nan 8.180 nan 0.000 0.556 7 K N 0.664 121.165 120.400 0.168 0.000 2.400 7 K HA 0.557 4.884 4.320 0.013 0.000 0.246 7 K C -0.334 176.289 176.600 0.038 0.000 0.995 7 K CA -1.148 55.196 56.287 0.095 0.000 0.840 7 K CB 0.484 33.040 32.500 0.094 0.000 1.293 7 K HN -0.046 nan 8.250 nan 0.000 0.445 8 R N 2.201 122.715 120.500 0.024 0.000 2.502 8 R HA 0.074 4.422 4.340 0.013 0.000 0.292 8 R C -1.861 174.442 176.300 0.005 0.000 0.998 8 R CA -1.055 55.048 56.100 0.005 0.000 1.056 8 R CB 0.302 30.605 30.300 0.005 0.000 0.939 8 R HN 0.490 nan 8.270 nan 0.000 0.411 9 P HA 0.052 nan 4.420 nan 0.000 0.249 9 P C -0.643 176.656 177.300 -0.003 0.000 1.737 9 P CA 0.386 63.483 63.100 -0.005 0.000 1.128 9 P CB -0.040 31.650 31.700 -0.018 0.000 1.942 10 I N 3.122 123.694 120.570 0.004 0.000 2.359 10 I HA 0.352 4.530 4.170 0.013 0.000 0.294 10 I C 0.734 176.855 176.117 0.007 0.000 0.987 10 I CA -0.980 60.322 61.300 0.004 0.000 1.225 10 I CB 1.997 40.000 38.000 0.005 0.000 1.366 10 I HN 0.071 nan 8.210 nan 0.000 0.466 11 V N 1.286 121.204 119.914 0.006 0.000 3.102 11 V HA 0.612 4.740 4.120 0.013 0.000 0.312 11 V C -0.148 175.952 176.094 0.010 0.000 1.135 11 V CA -0.611 61.695 62.300 0.010 0.000 1.022 11 V CB 1.753 33.582 31.823 0.011 0.000 1.056 11 V HN 0.639 nan 8.190 nan 0.000 0.436 12 T N 4.115 118.677 114.554 0.013 0.000 2.832 12 T HA 0.663 5.021 4.350 0.013 0.000 0.296 12 T C 0.011 174.719 174.700 0.014 0.000 0.968 12 T CA 0.173 62.280 62.100 0.011 0.000 1.107 12 T CB 0.453 69.328 68.868 0.011 0.000 0.916 12 T HN 0.926 nan 8.240 nan 0.000 0.517 13 I N 0.176 120.751 120.570 0.008 0.000 2.797 13 I HA 0.776 4.953 4.170 0.013 0.000 0.307 13 I C -0.326 175.793 176.117 0.003 0.000 1.033 13 I CA -1.379 59.926 61.300 0.009 0.000 1.071 13 I CB 2.043 40.047 38.000 0.006 0.000 1.255 13 I HN 0.375 nan 8.210 nan 0.000 0.445 14 R N 4.841 125.343 120.500 0.003 0.000 2.513 14 R HA 0.748 5.096 4.340 0.013 0.000 0.301 14 R C -1.899 174.397 176.300 -0.008 0.000 0.968 14 R CA -0.721 55.377 56.100 -0.003 0.000 0.872 14 R CB 1.933 32.233 30.300 -0.001 0.000 1.177 14 R HN 0.942 nan 8.270 nan 0.000 0.444 15 I N 3.053 123.612 120.570 -0.018 0.000 2.610 15 I HA 0.298 4.476 4.170 0.013 0.000 0.289 15 I C 0.302 176.397 176.117 -0.038 0.000 1.163 15 I CA 0.139 61.422 61.300 -0.028 0.000 1.044 15 I CB 1.925 39.904 38.000 -0.036 0.000 1.251 15 I HN 0.913 nan 8.210 nan 0.000 0.424 16 G N 4.709 113.486 108.800 -0.038 0.000 2.283 16 G HA2 -0.172 3.795 3.960 0.013 0.000 0.280 16 G HA3 -0.172 3.795 3.960 0.013 0.000 0.280 16 G C 1.053 175.935 174.900 -0.029 0.000 1.029 16 G CA 0.565 45.641 45.100 -0.040 0.000 0.840 16 G HN 2.082 nan 8.290 nan 0.000 0.505 17 G N -2.230 106.558 108.800 -0.021 0.000 2.189 17 G HA2 -0.266 3.702 3.960 0.013 0.000 0.267 17 G HA3 -0.266 3.702 3.960 0.013 0.000 0.267 17 G C 0.317 175.207 174.900 -0.017 0.000 0.975 17 G CA 1.149 46.239 45.100 -0.016 0.000 0.644 17 G HN 1.115 nan 8.290 nan 0.000 0.537 18 Q N -0.601 119.186 119.800 -0.021 0.000 2.245 18 Q HA 0.669 5.017 4.340 0.013 0.000 0.256 18 Q C -0.383 175.607 176.000 -0.016 0.000 0.942 18 Q CA -0.747 55.043 55.803 -0.021 0.000 0.896 18 Q CB 2.000 30.721 28.738 -0.028 0.000 1.272 18 Q HN 0.179 nan 8.270 nan 0.000 0.442 19 L N 2.356 123.572 121.223 -0.012 0.000 2.282 19 L HA 0.421 4.769 4.340 0.013 0.000 0.288 19 L C -0.202 176.662 176.870 -0.009 0.000 1.033 19 L CA 0.200 55.035 54.840 -0.008 0.000 0.807 19 L CB 1.015 43.071 42.059 -0.005 0.000 1.209 19 L HN 0.472 nan 8.230 nan 0.000 0.423 20 K N 2.149 122.544 120.400 -0.008 0.000 2.480 20 K HA 0.568 4.896 4.320 0.013 0.000 0.258 20 K C -1.083 175.515 176.600 -0.004 0.000 0.990 20 K CA -0.940 55.343 56.287 -0.008 0.000 0.857 20 K CB 2.230 34.722 32.500 -0.013 0.000 1.384 20 K HN 0.291 nan 8.250 nan 0.000 0.446 21 E N 0.870 121.067 120.200 -0.004 0.000 2.191 21 E HA 0.605 4.963 4.350 0.013 0.000 0.278 21 E C -1.075 175.524 176.600 -0.002 0.000 0.972 21 E CA -0.608 55.792 56.400 -0.001 0.000 0.804 21 E CB 1.910 31.610 29.700 0.000 0.000 1.110 21 E HN 0.644 nan 8.360 nan 0.000 0.394 22 A N 2.531 125.351 122.820 -0.001 0.000 2.549 22 A HA 0.526 4.854 4.320 0.013 0.000 0.297 22 A C -1.466 176.116 177.584 -0.002 0.000 1.061 22 A CA -0.742 51.293 52.037 -0.002 0.000 0.690 22 A CB 1.215 20.214 19.000 -0.002 0.000 1.287 22 A HN 0.434 nan 8.150 nan 0.000 0.402 23 L N 2.336 123.557 121.223 -0.005 0.000 2.257 23 L HA 0.504 4.852 4.340 0.013 0.000 0.290 23 L C -0.599 176.265 176.870 -0.009 0.000 1.044 23 L CA -0.248 54.587 54.840 -0.007 0.000 0.810 23 L CB 0.504 42.558 42.059 -0.008 0.000 1.193 23 L HN 0.601 nan 8.230 nan 0.000 0.425 24 L N 5.152 126.369 121.223 -0.011 0.000 2.530 24 L HA 0.187 4.535 4.340 0.013 0.000 0.273 24 L C -0.338 176.522 176.870 -0.018 0.000 1.141 24 L CA 0.211 55.042 54.840 -0.015 0.000 0.905 24 L CB 0.014 42.061 42.059 -0.020 0.000 1.202 24 L HN 0.627 nan 8.230 nan 0.000 0.473 25 D N 1.984 122.375 120.400 -0.015 0.000 2.375 25 D HA 0.104 4.752 4.640 0.013 0.000 0.259 25 D C 1.105 177.396 176.300 -0.015 0.000 1.235 25 D CA -0.402 53.589 54.000 -0.016 0.000 0.924 25 D CB 1.257 42.049 40.800 -0.013 0.000 1.143 25 D HN 0.557 nan 8.370 nan 0.000 0.529 26 T N -0.544 114.000 114.554 -0.017 0.000 2.995 26 T HA 0.039 4.397 4.350 0.013 0.000 0.269 26 T C 1.738 176.431 174.700 -0.012 0.000 1.091 26 T CA 0.723 62.815 62.100 -0.013 0.000 1.128 26 T CB 0.080 68.941 68.868 -0.012 0.000 0.891 26 T HN 0.284 nan 8.240 nan 0.000 0.492 27 G N 0.690 109.481 108.800 -0.016 0.000 2.985 27 G HA2 0.508 4.475 3.960 0.013 0.000 0.209 27 G HA3 0.508 4.475 3.960 0.013 0.000 0.209 27 G C 0.403 175.294 174.900 -0.014 0.000 1.165 27 G CA 0.038 45.129 45.100 -0.016 0.000 0.776 27 G HN 0.822 nan 8.290 nan 0.000 0.541 28 A N 0.200 123.014 122.820 -0.010 0.000 2.317 28 A HA 0.564 4.891 4.320 0.013 0.000 0.327 28 A C 0.572 178.156 177.584 0.000 0.000 1.178 28 A CA -0.510 51.523 52.037 -0.006 0.000 0.817 28 A CB 1.060 20.057 19.000 -0.005 0.000 1.189 28 A HN 0.030 nan 8.150 nan 0.000 0.489 29 D N 0.653 121.055 120.400 0.004 0.000 2.183 29 D HA -0.009 4.639 4.640 0.013 0.000 0.203 29 D C -0.025 176.283 176.300 0.015 0.000 0.969 29 D CA 1.425 55.431 54.000 0.010 0.000 0.842 29 D CB 0.240 41.049 40.800 0.014 0.000 0.957 29 D HN 0.635 nan 8.370 nan 0.000 0.484 30 D N -0.416 119.994 120.400 0.017 0.000 2.414 30 D HA 0.267 4.915 4.640 0.013 0.000 0.241 30 D C -0.386 175.925 176.300 0.019 0.000 1.008 30 D CA -0.342 53.672 54.000 0.023 0.000 1.001 30 D CB 1.754 42.573 40.800 0.031 0.000 1.277 30 D HN -0.264 nan 8.370 nan 0.000 0.538 31 T N 0.651 115.219 114.554 0.025 0.000 2.749 31 T HA 0.430 4.788 4.350 0.013 0.000 0.287 31 T C -0.209 174.506 174.700 0.026 0.000 0.970 31 T CA -0.489 61.624 62.100 0.021 0.000 0.980 31 T CB 0.918 69.799 68.868 0.023 0.000 0.924 31 T HN 0.057 nan 8.240 nan 0.000 0.456 32 V N 5.686 125.610 119.914 0.017 0.000 2.443 32 V HA 0.505 4.633 4.120 0.013 0.000 0.293 32 V C -0.358 175.740 176.094 0.007 0.000 1.021 32 V CA -0.880 61.430 62.300 0.017 0.000 0.848 32 V CB 1.322 33.153 31.823 0.013 0.000 0.998 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 L N 2.852 124.078 121.223 0.005 0.000 2.330 33 L HA 0.614 4.961 4.340 0.013 0.000 0.271 33 L C 0.493 177.354 176.870 -0.014 0.000 1.013 33 L CA -0.825 54.010 54.840 -0.008 0.000 0.816 33 L CB 1.861 43.910 42.059 -0.017 0.000 1.287 33 L HN 0.569 nan 8.230 nan 0.000 0.435 34 E N 0.845 121.034 120.200 -0.018 0.000 2.442 34 E HA -0.004 4.353 4.350 0.013 0.000 0.260 34 E C -0.377 176.203 176.600 -0.033 0.000 1.148 34 E CA -0.314 56.073 56.400 -0.022 0.000 0.976 34 E CB 0.400 30.088 29.700 -0.020 0.000 0.967 34 E HN 0.339 nan 8.360 nan 0.000 0.454 35 E N 1.483 121.662 120.200 -0.035 0.000 2.529 35 E HA -0.016 4.341 4.350 0.013 0.000 0.259 35 E C -0.098 176.470 176.600 -0.053 0.000 0.966 35 E CA 0.890 57.261 56.400 -0.048 0.000 0.937 35 E CB 0.213 29.886 29.700 -0.044 0.000 0.923 35 E HN 0.397 nan 8.360 nan 0.000 0.468 36 M N 0.978 120.535 119.600 -0.071 0.000 2.790 36 M HA 0.361 4.849 4.480 0.013 0.000 0.272 36 M C -1.458 174.777 176.300 -0.109 0.000 1.168 36 M CA -0.798 54.454 55.300 -0.081 0.000 0.829 36 M CB 1.440 33.989 32.600 -0.086 0.000 1.675 36 M HN 0.032 nan 8.290 nan 0.000 0.505 37 N N 1.096 119.736 118.700 -0.100 0.000 2.455 37 N HA 0.734 5.481 4.740 0.013 0.000 0.280 37 N C -1.516 173.878 175.510 -0.193 0.000 1.055 37 N CA -0.649 52.337 53.050 -0.107 0.000 0.961 37 N CB 1.690 40.152 38.487 -0.041 0.000 1.121 37 N HN 0.409 nan 8.380 nan 0.000 0.476 38 L N 2.172 123.188 121.223 -0.344 0.000 2.341 38 L HA 0.585 4.932 4.340 0.013 0.000 0.267 38 L C -2.240 174.513 176.870 -0.195 0.000 1.009 38 L CA -2.069 52.501 54.840 -0.451 0.000 0.819 38 L CB 1.680 43.119 42.059 -1.034 0.000 1.323 38 L HN 0.307 nan 8.230 nan 0.000 0.425 39 P HA 0.433 nan 4.420 nan 0.000 0.271 39 P C -0.127 177.274 177.300 0.169 0.000 1.220 39 P CA 0.144 63.273 63.100 0.048 0.000 0.768 39 P CB 0.925 32.639 31.700 0.024 0.000 0.848 40 G N -0.051 108.891 108.800 0.238 0.000 2.462 40 G HA2 0.333 4.301 3.960 0.013 0.000 0.685 40 G HA3 0.333 4.301 3.960 0.013 0.000 0.685 40 G C -0.677 174.409 174.900 0.310 0.000 1.295 40 G CA -0.474 44.772 45.100 0.244 0.000 0.941 40 G HN 0.571 nan 8.290 nan 0.000 0.554 41 K N -0.133 120.358 120.400 0.152 0.000 2.326 41 K HA 0.622 4.950 4.320 0.013 0.000 0.275 41 K C 0.412 177.008 176.600 -0.006 0.000 1.018 41 K CA 0.773 57.063 56.287 0.004 0.000 0.962 41 K CB 0.374 32.832 32.500 -0.070 0.000 0.953 41 K HN 1.807 nan 8.250 nan 0.000 0.475 42 W N -1.398 119.756 121.300 -0.245 0.000 2.950 42 W HA 0.745 5.413 4.660 0.013 0.000 0.340 42 W C -0.345 176.015 176.519 -0.265 0.000 1.139 42 W CA -0.931 56.124 57.345 -0.484 0.000 1.188 42 W CB 0.485 29.319 29.460 -1.045 0.000 1.426 42 W HN 0.785 nan 8.180 nan 0.000 0.531 43 K N 2.022 122.431 120.400 0.016 0.000 2.207 43 K HA 0.660 4.988 4.320 0.013 0.000 0.255 43 K C -2.989 173.759 176.600 0.247 0.000 0.941 43 K CA -1.808 54.467 56.287 -0.020 0.000 0.825 43 K CB 0.656 33.134 32.500 -0.036 0.000 1.119 43 K HN 0.294 nan 8.250 nan 0.000 0.430 44 P HA 0.199 nan 4.420 nan 0.000 0.268 44 P C -0.837 176.534 177.300 0.119 0.000 1.205 44 P CA -0.020 63.233 63.100 0.256 0.000 0.771 44 P CB 0.564 32.361 31.700 0.162 0.000 0.858 45 K N 2.517 122.979 120.400 0.103 0.000 2.527 45 K HA 0.565 4.893 4.320 0.013 0.000 0.260 45 K C -1.336 175.305 176.600 0.069 0.000 0.937 45 K CA -0.742 55.585 56.287 0.066 0.000 0.826 45 K CB 1.194 33.735 32.500 0.068 0.000 1.359 45 K HN 0.269 nan 8.250 nan 0.000 0.434 46 M N 5.295 124.934 119.600 0.065 0.000 2.227 46 M HA 0.416 4.904 4.480 0.013 0.000 0.335 46 M C -0.209 176.267 176.300 0.292 0.000 1.053 46 M CA -0.759 54.626 55.300 0.141 0.000 0.973 46 M CB 0.597 33.172 32.600 -0.042 0.000 1.623 46 M HN 0.561 nan 8.290 nan 0.000 0.434 47 I N -0.142 120.611 120.570 0.305 0.000 2.648 47 I HA 0.884 5.062 4.170 0.013 0.000 0.304 47 I C 0.168 176.332 176.117 0.077 0.000 1.009 47 I CA -1.466 59.965 61.300 0.218 0.000 1.114 47 I CB 1.566 39.622 38.000 0.093 0.000 1.293 47 I HN 0.508 nan 8.210 nan 0.000 0.449 48 V N 4.182 123.999 119.914 -0.162 0.000 2.439 48 V HA 0.661 4.788 4.120 0.013 0.000 0.271 48 V C 0.636 176.559 176.094 -0.284 0.000 1.040 48 V CA 0.598 62.572 62.300 -0.543 0.000 1.002 48 V CB -0.051 31.496 31.823 -0.460 0.000 1.000 48 V HN 0.993 nan 8.190 nan 0.000 0.477 49 G N 4.446 113.082 108.800 -0.274 0.000 3.013 49 G HA2 0.656 4.624 3.960 0.013 0.000 0.278 49 G HA3 0.656 4.624 3.960 0.013 0.000 0.278 49 G C -0.496 174.329 174.900 -0.125 0.000 1.353 49 G CA -0.843 44.174 45.100 -0.139 0.000 1.043 49 G HN 0.526 nan 8.290 nan 0.000 0.523 50 I N 1.385 121.910 120.570 -0.075 0.000 2.396 50 I HA 0.342 4.519 4.170 0.013 0.000 0.289 50 I C 1.469 177.559 176.117 -0.045 0.000 1.056 50 I CA 0.814 62.079 61.300 -0.059 0.000 1.365 50 I CB -0.091 37.885 38.000 -0.040 0.000 1.407 50 I HN 1.106 nan 8.210 nan 0.000 0.509 51 G N 4.288 113.061 108.800 -0.045 0.000 2.143 51 G HA2 0.001 3.968 3.960 0.013 0.000 0.249 51 G HA3 0.001 3.968 3.960 0.013 0.000 0.249 51 G C 0.488 175.378 174.900 -0.016 0.000 0.981 51 G CA 0.257 45.343 45.100 -0.025 0.000 0.665 51 G HN 1.514 nan 8.290 nan 0.000 0.528 52 G N -2.078 106.695 108.800 -0.045 0.000 2.369 52 G HA2 0.467 4.434 3.960 0.013 0.000 0.307 52 G HA3 0.467 4.434 3.960 0.013 0.000 0.307 52 G C -0.506 174.365 174.900 -0.048 0.000 1.327 52 G CA -0.373 44.721 45.100 -0.010 0.000 0.963 52 G HN 0.861 nan 8.290 nan 0.000 0.590 53 F N -0.334 119.618 119.950 0.004 0.000 2.459 53 F HA 0.492 5.027 4.527 0.014 0.000 0.346 53 F C 1.107 176.910 175.800 0.005 0.000 1.128 53 F CA 0.089 58.092 58.000 0.005 0.000 1.268 53 F CB 1.535 40.539 39.000 0.007 0.000 1.161 53 F HN 0.220 nan 8.300 nan 0.000 0.583 54 V N 3.315 123.341 119.914 0.186 0.000 2.417 54 V HA 0.252 4.380 4.120 0.013 0.000 0.291 54 V C -0.273 175.893 176.094 0.121 0.000 1.024 54 V CA -1.146 61.220 62.300 0.111 0.000 0.861 54 V CB 1.631 33.485 31.823 0.052 0.000 0.985 54 V HN 0.533 nan 8.190 nan 0.000 0.436 55 K N 4.908 125.358 120.400 0.084 0.000 2.339 55 K HA 0.533 4.860 4.320 0.013 0.000 0.286 55 K C -0.584 176.037 176.600 0.035 0.000 1.050 55 K CA -0.098 56.227 56.287 0.064 0.000 0.956 55 K CB 0.954 33.483 32.500 0.049 0.000 0.990 55 K HN 0.630 nan 8.250 nan 0.000 0.475 56 V N 0.935 120.870 119.914 0.035 0.000 3.158 56 V HA 0.672 4.800 4.120 0.013 0.000 0.311 56 V C -0.988 175.093 176.094 -0.021 0.000 1.181 56 V CA -1.223 61.077 62.300 -0.000 0.000 1.054 56 V CB 1.931 33.768 31.823 0.023 0.000 1.085 56 V HN 0.761 nan 8.190 nan 0.000 0.446 57 R N 1.285 121.725 120.500 -0.101 0.000 2.393 57 R HA 0.535 4.882 4.340 0.013 0.000 0.310 57 R C -0.777 175.490 176.300 -0.055 0.000 0.968 57 R CA -0.480 55.516 56.100 -0.174 0.000 0.867 57 R CB 1.920 31.793 30.300 -0.710 0.000 1.124 57 R HN 0.884 nan 8.270 nan 0.000 0.450 58 Q N 3.181 122.979 119.800 -0.002 0.000 2.303 58 Q HA 0.229 4.577 4.340 0.013 0.000 0.257 58 Q C -1.460 174.478 176.000 -0.103 0.000 0.941 58 Q CA -0.456 55.357 55.803 0.017 0.000 0.931 58 Q CB 0.784 29.551 28.738 0.048 0.000 1.215 58 Q HN 0.531 nan 8.270 nan 0.000 0.437 59 Y N 2.300 122.667 120.300 0.111 0.000 2.352 59 Y HA 0.338 4.895 4.550 0.013 0.000 0.339 59 Y C -0.301 175.643 175.900 0.073 0.000 0.992 59 Y CA -0.799 57.367 58.100 0.110 0.000 1.100 59 Y CB 1.624 40.133 38.460 0.082 0.000 1.192 59 Y HN 0.584 nan 8.280 nan 0.000 0.458 60 D N 2.166 122.681 120.400 0.192 0.000 2.228 60 D HA 0.228 4.875 4.640 0.013 0.000 0.247 60 D C -0.396 175.971 176.300 0.112 0.000 0.995 60 D CA -0.499 53.574 54.000 0.121 0.000 0.903 60 D CB 1.629 42.475 40.800 0.077 0.000 1.205 60 D HN 0.500 nan 8.370 nan 0.000 0.459 61 Q N -0.013 119.835 119.800 0.080 0.000 2.451 61 Q HA -0.151 4.197 4.340 0.013 0.000 0.305 61 Q C -0.899 175.139 176.000 0.064 0.000 1.345 61 Q CA 0.513 56.353 55.803 0.062 0.000 0.854 61 Q CB -0.865 27.905 28.738 0.053 0.000 1.162 61 Q HN 0.353 nan 8.270 nan 0.000 0.440 62 I N 1.047 121.657 120.570 0.066 0.000 2.315 62 I HA 0.308 4.486 4.170 0.013 0.000 0.291 62 I C -1.938 174.196 176.117 0.029 0.000 1.006 62 I CA -2.515 58.813 61.300 0.047 0.000 1.265 62 I CB 0.893 38.920 38.000 0.044 0.000 1.387 62 I HN -0.034 nan 8.210 nan 0.000 0.475 63 P HA 0.362 nan 4.420 nan 0.000 0.271 63 P C -0.499 176.806 177.300 0.008 0.000 1.220 63 P CA -0.011 63.097 63.100 0.014 0.000 0.768 63 P CB 0.930 32.636 31.700 0.011 0.000 0.848 64 I N 1.074 121.652 120.570 0.013 0.000 2.644 64 I HA 0.333 4.511 4.170 0.013 0.000 0.291 64 I C -1.138 174.991 176.117 0.020 0.000 1.180 64 I CA -0.836 60.470 61.300 0.011 0.000 1.040 64 I CB 2.138 40.144 38.000 0.009 0.000 1.255 64 I HN 0.181 nan 8.210 nan 0.000 0.422 65 E N 7.559 127.770 120.200 0.019 0.000 2.133 65 E HA 0.540 4.897 4.350 0.013 0.000 0.274 65 E C -1.478 175.146 176.600 0.039 0.000 0.930 65 E CA -0.686 55.732 56.400 0.031 0.000 0.770 65 E CB 1.500 31.211 29.700 0.019 0.000 1.104 65 E HN 0.557 nan 8.360 nan 0.000 0.403 66 I N 4.562 125.171 120.570 0.064 0.000 2.390 66 I HA 0.165 4.343 4.170 0.013 0.000 0.283 66 I C -0.072 176.101 176.117 0.094 0.000 1.016 66 I CA -0.654 60.681 61.300 0.058 0.000 1.151 66 I CB 1.460 39.483 38.000 0.039 0.000 1.293 66 I HN 0.755 nan 8.210 nan 0.000 0.458 67 C N 5.829 125.173 119.300 0.074 0.000 4.114 67 C HA -0.191 4.277 4.460 0.013 0.000 0.300 67 C C 1.617 176.708 174.990 0.169 0.000 1.423 67 C CA 0.825 59.901 59.018 0.096 0.000 2.034 67 C CB -2.283 25.502 27.740 0.076 0.000 1.299 67 C HN 1.331 nan 8.230 nan 0.000 0.727 68 G N -0.343 108.521 108.800 0.107 0.000 2.159 68 G HA2 -0.226 3.742 3.960 0.013 0.000 0.256 68 G HA3 -0.226 3.742 3.960 0.013 0.000 0.256 68 G C -0.102 174.777 174.900 -0.035 0.000 0.977 68 G CA 0.609 45.731 45.100 0.038 0.000 0.652 68 G HN 0.990 nan 8.290 nan 0.000 0.531 69 H N 0.550 119.622 119.070 0.003 0.000 2.476 69 H HA 0.356 4.920 4.556 0.014 0.000 0.328 69 H C 0.092 175.422 175.328 0.004 0.000 1.073 69 H CA -0.584 55.467 56.048 0.004 0.000 1.229 69 H CB 1.203 30.968 29.762 0.004 0.000 1.432 69 H HN 0.144 nan 8.280 nan 0.000 0.477 70 K N 1.865 122.311 120.400 0.077 0.000 2.249 70 K HA 0.541 4.869 4.320 0.013 0.000 0.280 70 K C -0.468 176.165 176.600 0.056 0.000 1.033 70 K CA -0.399 55.917 56.287 0.047 0.000 0.946 70 K CB 1.284 33.795 32.500 0.018 0.000 1.005 70 K HN 0.598 nan 8.250 nan 0.000 0.469 71 A N 3.440 126.286 122.820 0.043 0.000 2.515 71 A HA 0.751 5.079 4.320 0.013 0.000 0.296 71 A C -0.995 176.607 177.584 0.030 0.000 1.094 71 A CA -0.841 51.219 52.037 0.038 0.000 0.718 71 A CB 1.019 20.041 19.000 0.037 0.000 1.307 71 A HN 0.691 nan 8.150 nan 0.000 0.408 72 I N 1.271 121.859 120.570 0.030 0.000 2.531 72 I HA 0.609 4.787 4.170 0.013 0.000 0.283 72 I C 0.346 176.483 176.117 0.034 0.000 1.083 72 I CA -0.125 61.194 61.300 0.030 0.000 1.071 72 I CB 1.817 39.833 38.000 0.027 0.000 1.210 72 I HN 0.940 nan 8.210 nan 0.000 0.450 73 G N 3.161 111.984 108.800 0.039 0.000 2.561 73 G HA2 0.429 4.397 3.960 0.013 0.000 0.310 73 G HA3 0.429 4.397 3.960 0.013 0.000 0.310 73 G C -1.258 173.676 174.900 0.058 0.000 1.292 73 G CA -0.410 44.717 45.100 0.044 0.000 0.811 73 G HN 0.236 nan 8.290 nan 0.000 0.482 74 T N 0.481 115.070 114.554 0.059 0.000 2.832 74 T HA 0.517 4.874 4.350 0.013 0.000 0.296 74 T C -0.295 174.453 174.700 0.080 0.000 0.968 74 T CA 0.014 62.161 62.100 0.078 0.000 1.107 74 T CB 1.262 70.169 68.868 0.066 0.000 0.916 74 T HN 0.475 nan 8.240 nan 0.000 0.517 75 V N 5.350 125.333 119.914 0.115 0.000 2.487 75 V HA 0.419 4.546 4.120 0.013 0.000 0.298 75 V C -0.189 175.996 176.094 0.151 0.000 1.028 75 V CA -0.900 61.464 62.300 0.106 0.000 0.860 75 V CB 1.548 33.419 31.823 0.080 0.000 0.991 75 V HN 0.724 nan 8.190 nan 0.000 0.427 76 L N 5.131 126.414 121.223 0.100 0.000 2.289 76 L HA 0.674 5.022 4.340 0.013 0.000 0.285 76 L C -0.563 176.352 176.870 0.075 0.000 1.049 76 L CA -0.718 54.178 54.840 0.093 0.000 0.804 76 L CB 1.708 43.803 42.059 0.061 0.000 1.195 76 L HN 0.330 nan 8.230 nan 0.000 0.428 77 V N 2.113 122.072 119.914 0.075 0.000 2.487 77 V HA 0.934 5.061 4.120 0.013 0.000 0.298 77 V C 0.343 176.423 176.094 -0.024 0.000 1.028 77 V CA -0.212 62.103 62.300 0.026 0.000 0.860 77 V CB 1.448 33.299 31.823 0.047 0.000 0.991 77 V HN 1.017 nan 8.190 nan 0.000 0.427 78 G N 5.101 113.886 108.800 -0.026 0.000 2.340 78 G HA2 0.436 4.403 3.960 0.013 0.000 0.299 78 G HA3 0.436 4.403 3.960 0.013 0.000 0.299 78 G C -3.185 171.702 174.900 -0.021 0.000 1.291 78 G CA -0.558 44.524 45.100 -0.030 0.000 0.841 78 G HN 0.387 nan 8.290 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.226 79 P C 0.214 177.510 177.300 -0.006 0.000 1.783 79 P CA 0.303 63.397 63.100 -0.011 0.000 0.980 79 P CB -0.058 31.638 31.700 -0.007 0.000 1.967 80 T N 1.827 116.376 114.554 -0.007 0.000 2.910 80 T HA 0.309 4.667 4.350 0.013 0.000 0.293 80 T C -1.369 173.326 174.700 -0.008 0.000 1.015 80 T CA -1.780 60.316 62.100 -0.007 0.000 1.094 80 T CB 0.544 69.409 68.868 -0.005 0.000 0.968 80 T HN 0.015 nan 8.240 nan 0.000 0.521 81 P HA 0.304 nan 4.420 nan 0.000 0.237 81 P C -0.546 176.749 177.300 -0.008 0.000 1.178 81 P CA 0.157 63.252 63.100 -0.008 0.000 0.766 81 P CB 0.256 31.951 31.700 -0.008 0.000 0.876 82 A N -0.628 122.187 122.820 -0.008 0.000 2.566 82 A HA 0.440 4.768 4.320 0.013 0.000 0.297 82 A C -1.003 176.576 177.584 -0.007 0.000 1.059 82 A CA -0.752 51.281 52.037 -0.008 0.000 0.691 82 A CB 0.737 19.733 19.000 -0.007 0.000 1.282 82 A HN -0.208 nan 8.150 nan 0.000 0.401 83 N N 1.517 120.213 118.700 -0.007 0.000 2.468 83 N HA 0.391 5.139 4.740 0.013 0.000 0.265 83 N C -0.303 175.204 175.510 -0.005 0.000 1.199 83 N CA 0.512 53.557 53.050 -0.007 0.000 0.928 83 N CB 0.435 38.917 38.487 -0.008 0.000 1.059 83 N HN 0.732 nan 8.380 nan 0.000 0.467 84 I N -0.967 119.601 120.570 -0.003 0.000 2.582 84 I HA 0.504 4.682 4.170 0.013 0.000 0.292 84 I C -0.835 175.282 176.117 -0.000 0.000 1.066 84 I CA -1.001 60.297 61.300 -0.003 0.000 1.053 84 I CB 1.840 39.837 38.000 -0.005 0.000 1.241 84 I HN 0.049 nan 8.210 nan 0.000 0.421 85 I N 5.051 125.620 120.570 -0.002 0.000 2.312 85 I HA 0.516 4.694 4.170 0.013 0.000 0.290 85 I C 0.848 176.964 176.117 -0.001 0.000 1.008 85 I CA -0.013 61.287 61.300 0.000 0.000 1.226 85 I CB 0.629 38.628 38.000 -0.002 0.000 1.371 85 I HN 0.897 nan 8.210 nan 0.000 0.468 86 G N 5.453 114.255 108.800 0.003 0.000 2.557 86 G HA2 0.410 4.378 3.960 0.013 0.000 0.302 86 G HA3 0.410 4.378 3.960 0.013 0.000 0.302 86 G C 0.831 175.732 174.900 0.003 0.000 1.311 86 G CA -0.545 44.557 45.100 0.003 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.085 120.587 120.500 0.003 0.000 2.127 87 R HA -0.149 4.199 4.340 0.013 0.000 0.238 87 R C 2.478 178.782 176.300 0.007 0.000 1.134 87 R CA 1.508 57.610 56.100 0.003 0.000 0.975 87 R CB -0.186 30.116 30.300 0.004 0.000 0.865 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.277 119.984 118.700 0.012 0.000 2.137 88 N HA -0.213 4.535 4.740 0.013 0.000 0.190 88 N C 1.499 177.018 175.510 0.016 0.000 1.017 88 N CA 1.639 54.699 53.050 0.016 0.000 0.859 88 N CB -0.329 38.172 38.487 0.023 0.000 1.002 88 N HN 0.312 nan 8.380 nan 0.000 0.428 89 L N -0.439 120.792 121.223 0.014 0.000 2.470 89 L HA 0.233 4.580 4.340 0.013 0.000 0.219 89 L C 2.413 179.286 176.870 0.004 0.000 1.071 89 L CA -0.032 54.816 54.840 0.013 0.000 0.850 89 L CB -0.119 41.949 42.059 0.016 0.000 1.040 89 L HN -0.008 nan 8.230 nan 0.000 0.475 90 L N 0.275 121.496 121.223 -0.003 0.000 2.083 90 L HA -0.183 4.164 4.340 0.013 0.000 0.209 90 L C 2.839 179.700 176.870 -0.016 0.000 1.083 90 L CA 1.977 56.808 54.840 -0.016 0.000 0.752 90 L CB -1.005 41.044 42.059 -0.016 0.000 0.899 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.273 111.278 114.554 -0.005 0.000 2.788 91 T HA -0.243 4.115 4.350 0.013 0.000 0.268 91 T C 1.779 176.481 174.700 0.003 0.000 1.044 91 T CA 1.059 63.158 62.100 -0.002 0.000 1.139 91 T CB -0.344 68.526 68.868 0.003 0.000 0.867 91 T HN 0.369 nan 8.240 nan 0.000 0.454 92 Q N 0.966 120.772 119.800 0.010 0.000 2.170 92 Q HA 0.032 4.379 4.340 0.013 0.000 0.203 92 Q C 2.354 178.372 176.000 0.029 0.000 0.976 92 Q CA 1.470 57.285 55.803 0.021 0.000 0.858 92 Q CB -0.457 28.297 28.738 0.026 0.000 0.907 92 Q HN 0.861 nan 8.270 nan 0.000 0.433 93 I N -4.310 116.268 120.570 0.013 0.000 3.793 93 I HA 0.355 4.532 4.170 0.013 0.000 0.315 93 I C 0.811 176.899 176.117 -0.047 0.000 1.275 93 I CA 0.492 61.795 61.300 0.005 0.000 1.214 93 I CB 0.077 38.048 38.000 -0.048 0.000 1.018 93 I HN 0.128 nan 8.210 nan 0.000 0.439 94 G N 1.481 110.266 108.800 -0.025 0.000 2.160 94 G HA2 -0.293 3.675 3.960 0.013 0.000 0.244 94 G HA3 -0.293 3.675 3.960 0.013 0.000 0.244 94 G C 0.165 175.035 174.900 -0.050 0.000 1.022 94 G CA 0.046 45.131 45.100 -0.025 0.000 0.741 94 G HN 0.579 nan 8.290 nan 0.000 0.508 95 C N 2.177 121.442 119.300 -0.058 0.000 2.499 95 C HA 0.785 5.253 4.460 0.013 0.000 0.386 95 C C 1.236 176.206 174.990 -0.033 0.000 1.293 95 C CA 0.685 59.667 59.018 -0.060 0.000 1.884 95 C CB -0.530 27.172 27.740 -0.063 0.000 2.509 95 C HN 1.003 nan 8.230 nan 0.000 0.566 96 T N 4.657 119.194 114.554 -0.028 0.000 2.924 96 T HA 0.628 4.986 4.350 0.013 0.000 0.291 96 T C -0.695 174.003 174.700 -0.003 0.000 1.045 96 T CA -0.810 61.281 62.100 -0.015 0.000 1.015 96 T CB 1.052 69.910 68.868 -0.018 0.000 1.103 96 T HN 0.598 nan 8.240 nan 0.000 0.496 97 L N 2.144 123.376 121.223 0.014 0.000 2.307 97 L HA 0.542 4.889 4.340 0.013 0.000 0.282 97 L C 0.189 177.091 176.870 0.054 0.000 1.051 97 L CA -0.742 54.128 54.840 0.050 0.000 0.804 97 L CB 0.865 42.975 42.059 0.085 0.000 1.197 97 L HN 0.707 nan 8.230 nan 0.000 0.431 98 N N 3.730 122.482 118.700 0.087 0.000 2.287 98 N HA 0.632 5.380 4.740 0.013 0.000 0.289 98 N C -1.296 174.306 175.510 0.153 0.000 1.066 98 N CA -0.366 52.699 53.050 0.025 0.000 0.841 98 N CB 2.849 41.331 38.487 -0.007 0.000 1.599 98 N HN 0.411 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.539 4.527 0.020 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574