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 2x69_1_B DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.569 177.584 -0.026 0.000 1.274 4 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 4 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 5 A N 0.813 123.621 122.820 -0.021 0.000 2.602 5 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 5 A C -1.186 176.389 177.584 -0.015 0.000 1.114 5 A CA -0.523 51.502 52.037 -0.020 0.000 0.683 5 A CB 0.951 19.940 19.000 -0.019 0.000 1.281 5 A HN 0.647 nan 8.150 nan 0.000 0.416 6 D N 2.715 123.107 120.400 -0.013 0.000 2.801 6 D HA 0.183 4.823 4.640 -0.000 0.000 0.232 6 D C 0.341 176.633 176.300 -0.014 0.000 1.128 6 D CA 0.508 54.501 54.000 -0.012 0.000 1.003 6 D CB -0.215 40.580 40.800 -0.009 0.000 1.110 6 D HN 0.628 nan 8.370 nan 0.000 0.477 7 T N 0.223 114.765 114.554 -0.019 0.000 2.932 7 T HA 0.198 4.548 4.350 -0.000 0.000 0.312 7 T C -1.660 173.028 174.700 -0.019 0.000 1.071 7 T CA -1.342 60.744 62.100 -0.023 0.000 1.128 7 T CB 0.546 69.394 68.868 -0.035 0.000 0.984 7 T HN 0.109 nan 8.240 nan 0.000 0.549 8 P HA 0.170 nan 4.420 nan 0.000 0.269 8 P C -0.019 177.271 177.300 -0.017 0.000 1.209 8 P CA -0.282 62.813 63.100 -0.009 0.000 0.776 8 P CB 0.365 32.063 31.700 -0.002 0.000 0.876 9 T N -0.819 113.728 114.554 -0.010 0.000 2.867 9 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 9 T C -0.090 174.601 174.700 -0.014 0.000 1.000 9 T CA -0.786 61.301 62.100 -0.021 0.000 1.042 9 T CB 0.737 69.592 68.868 -0.021 0.000 0.973 9 T HN 0.486 nan 8.240 nan 0.000 0.465 10 A N 2.792 125.593 122.820 -0.032 0.000 2.362 10 A HA 0.591 4.911 4.320 -0.000 0.000 0.276 10 A C 0.184 177.742 177.584 -0.043 0.000 1.153 10 A CA -0.682 51.341 52.037 -0.024 0.000 0.813 10 A CB -0.509 18.468 19.000 -0.039 0.000 1.081 10 A HN 1.017 nan 8.150 nan 0.000 0.507 11 c N 1.726 120.290 118.600 -0.060 0.000 2.626 11 c HA 0.541 5.111 4.570 -0.000 0.000 0.310 11 c C 0.177 174.089 174.090 -0.298 0.000 1.191 11 c CA -0.798 55.400 56.329 -0.218 0.000 1.517 11 c CB 0.716 43.017 42.510 -0.348 0.000 2.102 11 c HN 0.884 nan 8.230 nan 0.000 0.479 12 c N 1.925 120.318 118.600 -0.345 0.000 2.388 12 c HA 0.493 5.063 4.570 -0.000 0.000 0.362 12 c C 0.670 174.404 174.090 -0.593 0.000 1.266 12 c CA -0.120 56.036 56.329 -0.289 0.000 2.028 12 c CB -0.562 41.914 42.510 -0.058 0.000 2.440 12 c HN 0.937 nan 8.230 nan 0.000 0.547 13 F N 1.043 120.901 119.950 -0.153 0.000 2.784 13 F HA 0.192 4.719 4.527 -0.000 0.000 0.323 13 F C 1.339 176.980 175.800 -0.266 0.000 1.085 13 F CA 0.182 58.078 58.000 -0.173 0.000 1.196 13 F CB 0.152 39.098 39.000 -0.091 0.000 1.053 13 F HN 0.680 nan 8.300 nan 0.000 0.578 14 S N -1.754 113.827 115.700 -0.199 0.000 2.656 14 S HA 0.693 5.163 4.470 -0.000 0.000 0.273 14 S C -1.698 172.676 174.600 -0.377 0.000 1.168 14 S CA -0.640 57.347 58.200 -0.353 0.000 0.817 14 S CB 1.983 65.131 63.200 -0.086 0.000 1.146 14 S HN -0.064 nan 8.310 nan 0.000 0.475 15 Y N 0.206 120.553 120.300 0.078 0.000 2.462 15 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 15 Y C 0.913 176.887 175.900 0.123 0.000 0.976 15 Y CA -0.864 57.289 58.100 0.089 0.000 1.044 15 Y CB 1.606 40.103 38.460 0.062 0.000 1.230 15 Y HN 0.888 nan 8.280 nan 0.000 0.455 16 T N 0.359 115.117 114.554 0.341 0.000 2.855 16 T HA 0.170 4.520 4.350 -0.000 0.000 0.322 16 T C 0.996 175.858 174.700 0.270 0.000 1.088 16 T CA 0.756 63.021 62.100 0.275 0.000 1.104 16 T CB 0.314 69.365 68.868 0.306 0.000 0.996 16 T HN 0.849 nan 8.240 nan 0.000 0.549 17 S N 2.722 118.536 115.700 0.190 0.000 2.632 17 S HA 0.298 4.768 4.470 -0.000 0.000 0.237 17 S C 0.521 175.183 174.600 0.105 0.000 1.037 17 S CA -0.602 57.698 58.200 0.165 0.000 1.009 17 S CB 0.194 63.469 63.200 0.125 0.000 0.974 17 S HN 0.699 nan 8.310 nan 0.000 0.544 18 R N 2.303 122.839 120.500 0.061 0.000 2.295 18 R HA 0.316 4.656 4.340 -0.000 0.000 0.324 18 R C -0.358 175.824 176.300 -0.197 0.000 0.968 18 R CA -0.463 55.605 56.100 -0.054 0.000 0.837 18 R CB 1.002 31.275 30.300 -0.046 0.000 1.133 18 R HN 0.456 nan 8.270 nan 0.000 0.450 19 Q N 4.409 123.904 119.800 -0.507 0.000 2.283 19 Q HA -0.035 4.305 4.340 -0.000 0.000 0.301 19 Q C -0.615 174.886 176.000 -0.831 0.000 1.063 19 Q CA 0.368 55.380 55.803 -1.317 0.000 0.952 19 Q CB 0.517 28.304 28.738 -1.586 0.000 1.166 19 Q HN 0.549 nan 8.270 nan 0.000 0.381 20 I N 7.477 127.558 120.570 -0.815 0.000 2.496 20 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 20 I C -1.890 173.989 176.117 -0.397 0.000 1.080 20 I CA -2.110 58.974 61.300 -0.360 0.000 1.404 20 I CB 0.598 38.529 38.000 -0.115 0.000 1.403 20 I HN 0.560 nan 8.210 nan 0.000 0.539 21 P HA -0.100 nan 4.420 nan 0.000 0.261 21 P C 0.305 177.258 177.300 -0.578 0.000 1.173 21 P CA 0.263 62.947 63.100 -0.693 0.000 0.760 21 P CB 0.498 31.427 31.700 -1.284 0.000 0.783 22 Q N 3.783 123.343 119.800 -0.400 0.000 2.170 22 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 22 Q C 1.138 176.902 176.000 -0.393 0.000 0.976 22 Q CA 1.484 56.941 55.803 -0.576 0.000 0.858 22 Q CB -0.175 28.117 28.738 -0.743 0.000 0.907 22 Q HN 0.443 nan 8.270 nan 0.000 0.433 23 N N -0.454 118.064 118.700 -0.303 0.000 2.421 23 N HA -0.073 4.667 4.740 -0.000 0.000 0.201 23 N C 0.299 175.901 175.510 0.153 0.000 1.198 23 N CA 0.390 53.383 53.050 -0.095 0.000 0.838 23 N CB -0.431 38.031 38.487 -0.041 0.000 1.011 23 N HN 0.373 nan 8.380 nan 0.000 0.463 24 F N -0.052 119.850 119.950 -0.080 0.000 2.746 24 F HA 0.301 4.828 4.527 -0.000 0.000 0.297 24 F C 0.656 176.443 175.800 -0.022 0.000 1.113 24 F CA -0.737 57.241 58.000 -0.037 0.000 1.367 24 F CB 0.597 39.584 39.000 -0.022 0.000 1.111 24 F HN -0.055 nan 8.300 nan 0.000 0.590 25 I N 1.313 121.945 120.570 0.104 0.000 2.471 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 25 I C 1.012 177.179 176.117 0.082 0.000 1.079 25 I CA 0.311 61.654 61.300 0.072 0.000 1.398 25 I CB 0.837 38.797 38.000 -0.067 0.000 1.403 25 I HN 0.031 nan 8.210 nan 0.000 0.530 26 A N 4.625 127.518 122.820 0.121 0.000 2.108 26 A HA 0.202 4.522 4.320 -0.000 0.000 0.206 26 A C 0.518 178.154 177.584 0.087 0.000 1.212 26 A CA 0.536 52.629 52.037 0.094 0.000 0.843 26 A CB 0.366 19.424 19.000 0.097 0.000 0.902 26 A HN 0.700 nan 8.150 nan 0.000 0.477 27 D N -3.686 116.773 120.400 0.099 0.000 2.769 27 D HA 0.428 5.068 4.640 -0.000 0.000 0.309 27 D C -1.708 174.525 176.300 -0.111 0.000 1.315 27 D CA -0.172 53.817 54.000 -0.019 0.000 0.780 27 D CB 0.840 41.571 40.800 -0.114 0.000 1.312 27 D HN 0.250 nan 8.370 nan 0.000 0.437 28 Y N -0.712 119.176 120.300 -0.686 0.000 2.638 28 Y HA 0.753 5.303 4.550 -0.000 0.000 0.335 28 Y C -1.945 173.199 175.900 -1.260 0.000 1.155 28 Y CA -1.051 56.547 58.100 -0.838 0.000 1.046 28 Y CB 1.107 39.318 38.460 -0.415 0.000 1.303 28 Y HN 0.227 nan 8.280 nan 0.000 0.460 29 F N 0.202 119.864 119.950 -0.480 0.000 2.645 29 F HA 0.516 5.043 4.527 -0.000 0.000 0.310 29 F C -0.622 175.046 175.800 -0.219 0.000 1.102 29 F CA -1.098 56.593 58.000 -0.516 0.000 0.952 29 F CB 2.178 41.016 39.000 -0.271 0.000 1.326 29 F HN 0.628 nan 8.300 nan 0.000 0.456 30 E N 0.658 120.877 120.200 0.032 0.000 2.214 30 E HA 0.486 4.836 4.350 -0.000 0.000 0.274 30 E C -0.645 175.976 176.600 0.033 0.000 0.977 30 E CA -0.698 55.735 56.400 0.055 0.000 0.827 30 E CB 1.501 31.244 29.700 0.072 0.000 1.130 30 E HN 0.713 nan 8.360 nan 0.000 0.394 31 T N 0.605 115.165 114.554 0.009 0.000 2.868 31 T HA 0.162 4.512 4.350 -0.000 0.000 0.292 31 T C 0.557 175.245 174.700 -0.021 0.000 1.028 31 T CA -0.838 61.255 62.100 -0.012 0.000 1.059 31 T CB 1.474 70.322 68.868 -0.034 0.000 0.991 31 T HN 0.361 nan 8.240 nan 0.000 0.531 32 S N 0.955 116.638 115.700 -0.029 0.000 2.563 32 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 32 S C 1.659 176.243 174.600 -0.026 0.000 1.331 32 S CA -0.110 58.074 58.200 -0.026 0.000 1.047 32 S CB 0.133 63.317 63.200 -0.027 0.000 0.859 32 S HN 1.121 nan 8.310 nan 0.000 0.514 33 S N 2.970 118.659 115.700 -0.019 0.000 2.515 33 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 33 S C 1.524 176.115 174.600 -0.016 0.000 0.987 33 S CA 0.771 58.961 58.200 -0.017 0.000 0.936 33 S CB -0.439 62.754 63.200 -0.011 0.000 0.766 33 S HN 0.842 nan 8.310 nan 0.000 0.528 34 Q N 0.190 119.981 119.800 -0.016 0.000 2.224 34 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 34 Q C 0.876 176.867 176.000 -0.015 0.000 0.970 34 Q CA 0.592 56.389 55.803 -0.010 0.000 0.865 34 Q CB -0.447 28.287 28.738 -0.006 0.000 0.922 34 Q HN 0.597 nan 8.270 nan 0.000 0.445 35 c N 0.694 119.271 118.600 -0.039 0.000 2.796 35 c HA -0.056 4.514 4.570 -0.000 0.000 0.394 35 c C 2.248 176.300 174.090 -0.062 0.000 1.276 35 c CA 0.367 56.650 56.329 -0.077 0.000 2.038 35 c CB 0.406 42.828 42.510 -0.147 0.000 2.709 35 c HN 0.550 nan 8.230 nan 0.000 0.709 36 S N 0.097 115.749 115.700 -0.080 0.000 2.501 36 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 36 S C 0.264 174.837 174.600 -0.045 0.000 0.997 36 S CA 0.500 58.687 58.200 -0.021 0.000 0.919 36 S CB -0.083 63.156 63.200 0.065 0.000 0.778 36 S HN 0.807 nan 8.310 nan 0.000 0.523 37 K N 1.425 121.758 120.400 -0.112 0.000 2.435 37 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 37 K C -3.283 173.299 176.600 -0.030 0.000 0.954 37 K CA -2.384 53.873 56.287 -0.051 0.000 0.820 37 K CB 1.368 33.833 32.500 -0.059 0.000 1.292 37 K HN 0.008 nan 8.250 nan 0.000 0.436 38 P HA 0.298 nan 4.420 nan 0.000 0.274 38 P C -0.505 176.822 177.300 0.046 0.000 1.237 38 P CA -0.323 62.779 63.100 0.004 0.000 0.793 38 P CB 0.862 32.549 31.700 -0.021 0.000 0.977 39 G N -0.912 107.887 108.800 -0.001 0.000 2.646 39 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 39 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 39 G C -2.066 172.800 174.900 -0.056 0.000 1.445 39 G CA -0.477 44.632 45.100 0.015 0.000 0.814 39 G HN 0.385 nan 8.290 nan 0.000 0.495 40 V N 0.772 120.617 119.914 -0.114 0.000 2.588 40 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 40 V C -0.402 175.580 176.094 -0.186 0.000 1.042 40 V CA -0.572 61.605 62.300 -0.205 0.000 0.877 40 V CB 1.666 33.212 31.823 -0.461 0.000 0.996 40 V HN 0.630 nan 8.190 nan 0.000 0.425 41 I N 5.057 125.575 120.570 -0.086 0.000 2.312 41 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 41 I C -0.659 175.418 176.117 -0.068 0.000 1.008 41 I CA -0.127 61.204 61.300 0.051 0.000 1.226 41 I CB 0.902 39.055 38.000 0.255 0.000 1.371 41 I HN 0.378 nan 8.210 nan 0.000 0.468 42 F N 6.395 126.452 119.950 0.180 0.000 2.384 42 F HA 0.396 4.923 4.527 0.000 0.000 0.338 42 F C -0.018 175.881 175.800 0.165 0.000 1.103 42 F CA -0.525 57.566 58.000 0.151 0.000 1.157 42 F CB 1.102 40.240 39.000 0.231 0.000 1.167 42 F HN 0.225 nan 8.300 nan 0.000 0.529 43 L N 3.197 124.610 121.223 0.316 0.000 2.313 43 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 43 L C 0.235 177.246 176.870 0.236 0.000 1.013 43 L CA -0.245 54.759 54.840 0.274 0.000 0.816 43 L CB 1.179 43.394 42.059 0.261 0.000 1.236 43 L HN 0.770 nan 8.230 nan 0.000 0.419 44 T N 0.710 115.387 114.554 0.204 0.000 2.852 44 T HA 0.341 4.691 4.350 -0.000 0.000 0.281 44 T C 1.006 175.773 174.700 0.112 0.000 0.993 44 T CA -0.357 61.844 62.100 0.169 0.000 0.933 44 T CB 0.766 69.726 68.868 0.153 0.000 1.187 44 T HN 0.629 nan 8.240 nan 0.000 0.559 45 K N -0.599 119.847 120.400 0.077 0.000 2.283 45 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 45 K C 2.291 178.901 176.600 0.017 0.000 1.048 45 K CA 0.686 56.999 56.287 0.044 0.000 0.948 45 K CB -0.046 32.471 32.500 0.027 0.000 0.742 45 K HN 0.440 nan 8.250 nan 0.000 0.458 46 R N -0.174 120.323 120.500 -0.004 0.000 2.334 46 R HA 0.053 4.393 4.340 -0.000 0.000 0.220 46 R C -0.099 176.219 176.300 0.029 0.000 0.917 46 R CA 0.284 56.380 56.100 -0.007 0.000 1.073 46 R CB 0.328 30.599 30.300 -0.048 0.000 1.056 46 R HN -0.016 nan 8.270 nan 0.000 0.506 47 S N -0.029 115.709 115.700 0.063 0.000 3.171 47 S HA -0.112 4.358 4.470 -0.000 0.000 0.279 47 S C -0.314 174.344 174.600 0.097 0.000 1.294 47 S CA 0.586 58.838 58.200 0.087 0.000 1.077 47 S CB -0.770 62.470 63.200 0.067 0.000 1.298 47 S HN 0.347 nan 8.310 nan 0.000 0.666 48 R N 2.033 122.589 120.500 0.095 0.000 2.522 48 R HA 0.220 4.560 4.340 -0.000 0.000 0.284 48 R C 0.571 176.970 176.300 0.164 0.000 1.032 48 R CA 0.465 56.633 56.100 0.113 0.000 1.049 48 R CB 0.021 30.384 30.300 0.106 0.000 0.956 48 R HN 0.578 nan 8.270 nan 0.000 0.422 49 Q N 1.535 121.434 119.800 0.166 0.000 2.303 49 Q HA 0.377 4.716 4.340 -0.000 0.000 0.257 49 Q C -0.768 175.358 176.000 0.210 0.000 0.941 49 Q CA -0.494 55.434 55.803 0.207 0.000 0.931 49 Q CB 1.840 30.681 28.738 0.172 0.000 1.215 49 Q HN 0.228 nan 8.270 nan 0.000 0.437 50 V N 2.476 122.552 119.914 0.270 0.000 2.487 50 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 50 V C -0.303 175.969 176.094 0.296 0.000 1.028 50 V CA -0.921 61.550 62.300 0.285 0.000 0.860 50 V CB 1.764 33.790 31.823 0.338 0.000 0.991 50 V HN 0.888 nan 8.190 nan 0.000 0.427 51 c N 4.473 123.224 118.600 0.251 0.000 2.452 51 c HA 0.829 5.399 4.570 -0.000 0.000 0.379 51 c C 0.737 175.022 174.090 0.325 0.000 1.275 51 c CA -0.090 56.384 56.329 0.241 0.000 2.056 51 c CB 0.050 42.679 42.510 0.198 0.000 2.506 51 c HN 1.045 nan 8.230 nan 0.000 0.560 52 A N 2.793 125.757 122.820 0.240 0.000 2.475 52 A HA 0.576 4.896 4.320 -0.000 0.000 0.301 52 A C -0.942 176.442 177.584 -0.333 0.000 1.059 52 A CA -0.376 51.715 52.037 0.090 0.000 0.710 52 A CB 0.855 19.911 19.000 0.093 0.000 1.288 52 A HN 0.770 nan 8.150 nan 0.000 0.408 53 D N 2.919 122.889 120.400 -0.716 0.000 2.363 53 D HA 0.211 4.851 4.640 -0.000 0.000 0.263 53 D C -1.305 174.604 176.300 -0.652 0.000 1.258 53 D CA -1.570 51.745 54.000 -1.143 0.000 0.907 53 D CB 1.099 41.367 40.800 -0.886 0.000 1.107 53 D HN 0.186 nan 8.370 nan 0.000 0.495 54 P HA -0.107 nan 4.420 nan 0.000 0.230 54 P C 0.870 177.986 177.300 -0.308 0.000 1.158 54 P CA 0.639 63.523 63.100 -0.359 0.000 0.769 54 P CB 0.119 31.670 31.700 -0.247 0.000 0.807 55 S N -2.298 113.216 115.700 -0.309 0.000 2.548 55 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 55 S C 0.731 175.195 174.600 -0.227 0.000 0.976 55 S CA -0.310 57.760 58.200 -0.217 0.000 0.908 55 S CB -0.538 62.567 63.200 -0.158 0.000 0.781 55 S HN 0.085 nan 8.310 nan 0.000 0.519 56 E N 1.256 121.258 120.200 -0.331 0.000 2.354 56 E HA 0.175 4.525 4.350 -0.000 0.000 0.269 56 E C 0.494 176.883 176.600 -0.351 0.000 1.036 56 E CA -0.196 56.006 56.400 -0.330 0.000 0.876 56 E CB 0.777 30.199 29.700 -0.463 0.000 1.009 56 E HN 0.401 nan 8.360 nan 0.000 0.416 57 E N 3.675 123.761 120.200 -0.189 0.000 2.038 57 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 57 E C 1.813 178.342 176.600 -0.118 0.000 1.000 57 E CA 1.639 57.972 56.400 -0.111 0.000 0.803 57 E CB -0.122 29.566 29.700 -0.019 0.000 0.750 57 E HN 0.734 nan 8.360 nan 0.000 0.448 58 W N 0.991 122.194 121.300 -0.162 0.000 2.374 58 W HA -0.138 4.522 4.660 0.000 0.000 0.288 58 W C 1.868 178.159 176.519 -0.379 0.000 1.218 58 W CA 1.136 58.308 57.345 -0.289 0.000 1.245 58 W CB -0.991 28.226 29.460 -0.405 0.000 1.126 58 W HN 0.067 nan 8.180 nan 0.000 0.545 59 V N 1.988 121.328 119.914 -0.957 0.000 2.307 59 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 59 V C 2.547 178.497 176.094 -0.241 0.000 1.045 59 V CA 2.485 64.360 62.300 -0.708 0.000 1.024 59 V CB -0.682 30.649 31.823 -0.820 0.000 0.651 59 V HN 0.234 nan 8.190 nan 0.000 0.449 60 Q N 0.143 119.795 119.800 -0.247 0.000 2.112 60 Q HA -0.285 4.055 4.340 -0.000 0.000 0.206 60 Q C 2.319 178.291 176.000 -0.046 0.000 0.987 60 Q CA 2.496 58.214 55.803 -0.142 0.000 0.858 60 Q CB -0.298 28.362 28.738 -0.130 0.000 0.905 60 Q HN 0.678 nan 8.270 nan 0.000 0.420 61 K N 0.321 120.732 120.400 0.019 0.000 2.002 61 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 61 K C 1.619 178.356 176.600 0.230 0.000 1.048 61 K CA 1.636 57.998 56.287 0.124 0.000 0.930 61 K CB -0.508 32.106 32.500 0.190 0.000 0.714 61 K HN 0.357 nan 8.250 nan 0.000 0.438 62 Y N -0.464 119.855 120.300 0.032 0.000 2.274 62 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 62 Y C 2.169 178.066 175.900 -0.005 0.000 1.145 62 Y CA 0.515 58.637 58.100 0.036 0.000 1.203 62 Y CB 0.103 38.584 38.460 0.036 0.000 0.984 62 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0.000 1.081 66 L CA 1.101 55.963 54.840 0.037 0.000 0.752 66 L CB -0.245 41.876 42.059 0.103 0.000 0.896 66 L HN 0.011 nan 8.230 nan 0.000 0.433 67 E N 0.110 120.329 120.200 0.033 0.000 2.107 67 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 67 E C 1.524 178.144 176.600 0.034 0.000 0.982 67 E CA 0.791 57.225 56.400 0.056 0.000 0.809 67 E CB 0.018 29.743 29.700 0.041 0.000 0.756 67 E HN 0.468 nan 8.360 nan 0.000 0.459 68 L N 1.699 122.931 121.223 0.015 0.000 2.955 68 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 68 L C 0.219 177.095 176.870 0.009 0.000 1.359 68 L CA -0.332 54.515 54.840 0.010 0.000 1.214 68 L CB -0.549 41.512 42.059 0.003 0.000 1.600 68 L HN -0.040 nan 8.230 nan 0.000 0.442 69 S N 0.000 115.710 115.700 0.016 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 69 S CA 0.000 58.208 58.200 0.013 0.000 1.107 69 S CB 0.000 63.202 63.200 0.004 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517