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 2v5h_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 3.231 123.635 120.400 0.006 0.000 2.426 2 K HA 0.536 4.857 4.320 0.002 0.000 0.251 2 K C -1.410 175.197 176.600 0.012 0.000 0.941 2 K CA -0.818 55.475 56.287 0.010 0.000 0.808 2 K CB 2.705 35.212 32.500 0.012 0.000 1.265 2 K HN 0.670 nan 8.250 nan 0.000 0.432 3 K N 2.686 123.096 120.400 0.016 0.000 2.172 3 K HA 0.414 4.736 4.320 0.002 0.000 0.276 3 K C -0.693 175.926 176.600 0.032 0.000 1.013 3 K CA -0.440 55.860 56.287 0.021 0.000 0.913 3 K CB 0.643 33.156 32.500 0.020 0.000 1.055 3 K HN 0.534 nan 8.250 nan 0.000 0.461 4 I N 4.002 124.590 120.570 0.029 0.000 2.382 4 I HA 0.177 4.348 4.170 0.002 0.000 0.286 4 I C -0.505 175.637 176.117 0.042 0.000 1.002 4 I CA -0.542 60.778 61.300 0.033 0.000 1.135 4 I CB 1.758 39.764 38.000 0.011 0.000 1.288 4 I HN 0.561 nan 8.210 nan 0.000 0.448 5 E N 5.501 125.752 120.200 0.084 0.000 2.156 5 E HA 0.634 4.985 4.350 0.002 0.000 0.279 5 E C -0.621 176.008 176.600 0.049 0.000 0.965 5 E CA -0.623 55.838 56.400 0.102 0.000 0.789 5 E CB 1.935 31.758 29.700 0.204 0.000 1.098 5 E HN 0.645 nan 8.360 nan 0.000 0.397 6 A N 4.745 127.569 122.820 0.006 0.000 2.291 6 A HA 0.382 4.704 4.320 0.002 0.000 0.311 6 A C -0.525 177.041 177.584 -0.030 0.000 1.224 6 A CA -0.746 51.260 52.037 -0.052 0.000 0.821 6 A CB 0.459 19.422 19.000 -0.061 0.000 1.172 6 A HN 0.485 nan 8.150 nan 0.000 0.494 7 I N 4.500 125.044 120.570 -0.043 0.000 2.396 7 I HA 0.311 4.482 4.170 0.002 0.000 0.289 7 I C 0.263 176.355 176.117 -0.041 0.000 1.056 7 I CA 0.234 61.526 61.300 -0.012 0.000 1.365 7 I CB -0.369 37.645 38.000 0.023 0.000 1.407 7 I HN 0.655 nan 8.210 nan 0.000 0.509 8 I N 3.959 124.509 120.570 -0.034 0.000 3.074 8 I HA 0.605 4.776 4.170 0.002 0.000 0.310 8 I C -0.195 175.895 176.117 -0.046 0.000 1.153 8 I CA -1.353 59.911 61.300 -0.059 0.000 0.993 8 I CB 1.882 39.828 38.000 -0.090 0.000 1.237 8 I HN 0.343 nan 8.210 nan 0.000 0.443 9 R N 2.492 122.943 120.500 -0.081 0.000 2.489 9 R HA 0.212 4.553 4.340 0.002 0.000 0.287 9 R C -1.890 174.362 176.300 -0.081 0.000 1.053 9 R CA -1.180 54.894 56.100 -0.043 0.000 1.036 9 R CB 0.081 30.346 30.300 -0.059 0.000 0.966 9 R HN 0.459 nan 8.270 nan 0.000 0.432 10 P HA -0.224 nan 4.420 nan 0.000 0.216 10 P C 0.926 178.254 177.300 0.047 0.000 1.150 10 P CA 1.357 64.490 63.100 0.055 0.000 0.843 10 P CB -0.051 31.721 31.700 0.121 0.000 0.787 11 F N -0.880 119.092 119.950 0.036 0.000 2.546 11 F HA 0.052 4.580 4.527 0.002 0.000 0.298 11 F C 1.369 177.180 175.800 0.019 0.000 1.120 11 F CA 0.911 58.925 58.000 0.024 0.000 1.456 11 F CB -0.846 38.166 39.000 0.019 0.000 1.088 11 F HN -0.276 nan 8.300 nan 0.000 0.572 12 K N 1.235 121.233 120.400 -0.668 0.000 2.459 12 K HA 0.099 4.420 4.320 0.002 0.000 0.193 12 K C 2.112 178.586 176.600 -0.210 0.000 1.030 12 K CA 0.135 56.094 56.287 -0.547 0.000 1.026 12 K CB -0.473 31.669 32.500 -0.596 0.000 0.809 12 K HN 0.460 nan 8.250 nan 0.000 0.504 13 L N 1.143 122.293 121.223 -0.121 0.000 1.971 13 L HA -0.287 4.055 4.340 0.002 0.000 0.215 13 L C 1.980 178.827 176.870 -0.039 0.000 1.072 13 L CA 1.947 56.752 54.840 -0.059 0.000 0.758 13 L CB -0.279 41.768 42.059 -0.021 0.000 0.889 13 L HN 0.173 nan 8.230 nan 0.000 0.433 14 D N -0.458 119.932 120.400 -0.017 0.000 2.117 14 D HA -0.250 4.391 4.640 0.002 0.000 0.197 14 D C 2.080 178.375 176.300 -0.009 0.000 0.987 14 D CA 1.374 55.373 54.000 -0.001 0.000 0.829 14 D CB 0.088 40.901 40.800 0.021 0.000 0.961 14 D HN 0.364 nan 8.370 nan 0.000 0.460 15 E N -0.398 119.791 120.200 -0.018 0.000 2.077 15 E HA -0.133 4.218 4.350 0.002 0.000 0.193 15 E C 2.155 178.735 176.600 -0.032 0.000 0.989 15 E CA 0.907 57.295 56.400 -0.020 0.000 0.800 15 E CB 0.174 29.859 29.700 -0.024 0.000 0.746 15 E HN 0.093 nan 8.360 nan 0.000 0.452 16 V N 1.520 121.402 119.914 -0.052 0.000 2.358 16 V HA -0.249 3.872 4.120 0.002 0.000 0.246 16 V C 2.511 178.586 176.094 -0.031 0.000 1.047 16 V CA 2.027 64.299 62.300 -0.048 0.000 1.035 16 V CB -0.574 31.211 31.823 -0.064 0.000 0.658 16 V HN 0.279 nan 8.190 nan 0.000 0.452 17 K N 0.171 120.556 120.400 -0.026 0.000 2.020 17 K HA -0.229 4.093 4.320 0.002 0.000 0.212 17 K C 2.120 178.713 176.600 -0.011 0.000 1.050 17 K CA 2.180 58.458 56.287 -0.016 0.000 0.929 17 K CB -0.336 32.157 32.500 -0.011 0.000 0.714 17 K HN 0.415 nan 8.250 nan 0.000 0.443 18 I N 0.900 121.465 120.570 -0.009 0.000 2.208 18 I HA -0.292 3.879 4.170 0.002 0.000 0.245 18 I C 2.525 178.638 176.117 -0.007 0.000 1.097 18 I CA 1.269 62.566 61.300 -0.005 0.000 1.363 18 I CB -0.389 37.610 38.000 -0.001 0.000 1.051 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 A N 0.611 123.424 122.820 -0.011 0.000 1.883 19 A HA -0.199 4.122 4.320 0.002 0.000 0.217 19 A C 2.159 179.736 177.584 -0.011 0.000 1.186 19 A CA 1.585 53.615 52.037 -0.012 0.000 0.624 19 A CB -0.697 18.293 19.000 -0.017 0.000 0.822 19 A HN 0.288 nan 8.150 nan 0.000 0.444 20 L N -0.445 120.770 121.223 -0.013 0.000 2.027 20 L HA -0.104 4.238 4.340 0.002 0.000 0.206 20 L C 2.668 179.533 176.870 -0.008 0.000 1.074 20 L CA 1.434 56.267 54.840 -0.012 0.000 0.745 20 L CB -1.045 41.006 42.059 -0.013 0.000 0.898 20 L HN 0.210 nan 8.230 nan 0.000 0.433 21 V N 0.298 120.208 119.914 -0.007 0.000 2.282 21 V HA -0.306 3.815 4.120 0.002 0.000 0.249 21 V C 2.066 178.158 176.094 -0.004 0.000 1.057 21 V CA 1.847 64.144 62.300 -0.004 0.000 1.032 21 V CB -0.714 31.107 31.823 -0.003 0.000 0.645 21 V HN 0.498 nan 8.190 nan 0.000 0.447 22 N N 0.200 118.898 118.700 -0.004 0.000 2.494 22 N HA 0.036 4.777 4.740 0.002 0.000 0.182 22 N C 1.433 176.940 175.510 -0.004 0.000 1.076 22 N CA 1.074 54.122 53.050 -0.003 0.000 0.908 22 N CB -0.179 38.307 38.487 -0.003 0.000 0.967 22 N HN 0.520 nan 8.380 nan 0.000 0.449 23 A N -0.236 122.581 122.820 -0.005 0.000 2.251 23 A HA 0.453 4.775 4.320 0.002 0.000 0.209 23 A C 1.473 179.055 177.584 -0.004 0.000 1.187 23 A CA 0.564 52.598 52.037 -0.005 0.000 0.823 23 A CB -0.307 18.689 19.000 -0.007 0.000 0.846 23 A HN 0.254 nan 8.150 nan 0.000 0.486 24 G N -0.838 107.960 108.800 -0.004 0.000 2.141 24 G HA2 -0.181 3.781 3.960 0.002 0.000 0.242 24 G HA3 -0.181 3.781 3.960 0.002 0.000 0.242 24 G C -0.052 174.846 174.900 -0.003 0.000 0.982 24 G CA 0.061 45.159 45.100 -0.003 0.000 0.662 24 G HN 0.285 nan 8.290 nan 0.000 0.527 25 I N 0.844 121.412 120.570 -0.004 0.000 2.496 25 I HA 0.278 4.450 4.170 0.002 0.000 0.285 25 I C 1.624 177.739 176.117 -0.003 0.000 1.080 25 I CA -0.238 61.060 61.300 -0.004 0.000 1.404 25 I CB 1.145 39.142 38.000 -0.005 0.000 1.403 25 I HN -0.068 nan 8.210 nan 0.000 0.539 26 V N 5.635 125.548 119.914 -0.002 0.000 2.908 26 V HA 0.271 4.393 4.120 0.002 0.000 0.240 26 V C 1.002 177.095 176.094 -0.001 0.000 1.117 26 V CA 0.834 63.133 62.300 -0.002 0.000 1.133 26 V CB 0.734 32.557 31.823 -0.001 0.000 0.857 26 V HN 0.857 nan 8.190 nan 0.000 0.478 27 G N -0.419 108.381 108.800 -0.001 0.000 2.417 27 G HA2 0.695 4.657 3.960 0.002 0.000 0.334 27 G HA3 0.695 4.657 3.960 0.002 0.000 0.334 27 G C -1.065 173.835 174.900 -0.001 0.000 1.150 27 G CA -0.364 44.735 45.100 -0.001 0.000 0.923 27 G HN 0.085 nan 8.290 nan 0.000 0.485 28 M N 1.064 120.663 119.600 -0.001 0.000 2.389 28 M HA 0.384 4.866 4.480 0.002 0.000 0.291 28 M C -1.033 175.266 176.300 -0.001 0.000 1.128 28 M CA -0.534 54.765 55.300 -0.001 0.000 0.942 28 M CB 2.391 34.989 32.600 -0.003 0.000 1.783 28 M HN 0.767 nan 8.290 nan 0.000 0.501 29 T N 1.250 115.804 114.554 0.000 0.000 2.876 29 T HA 0.844 5.195 4.350 0.002 0.000 0.289 29 T C -0.724 173.977 174.700 0.001 0.000 1.014 29 T CA -0.756 61.345 62.100 0.001 0.000 0.986 29 T CB 1.540 70.409 68.868 0.001 0.000 1.021 29 T HN 0.596 nan 8.240 nan 0.000 0.458 30 V N 0.568 120.483 119.914 0.001 0.000 2.628 30 V HA 0.931 5.052 4.120 0.002 0.000 0.306 30 V C -0.048 176.048 176.094 0.003 0.000 1.045 30 V CA -0.935 61.366 62.300 0.002 0.000 0.905 30 V CB 1.196 33.020 31.823 0.001 0.000 0.997 30 V HN 1.255 nan 8.190 nan 0.000 0.436 31 S N 1.691 117.393 115.700 0.003 0.000 2.599 31 S HA 0.677 5.149 4.470 0.002 0.000 0.287 31 S C -0.814 173.788 174.600 0.004 0.000 1.105 31 S CA -1.013 57.189 58.200 0.002 0.000 0.899 31 S CB 1.881 65.080 63.200 -0.002 0.000 1.100 31 S HN 0.799 nan 8.310 nan 0.000 0.482 32 E N 0.173 120.375 120.200 0.002 0.000 2.301 32 E HA 0.662 5.014 4.350 0.002 0.000 0.275 32 E C -1.129 175.467 176.600 -0.007 0.000 1.030 32 E CA -0.630 55.772 56.400 0.004 0.000 0.852 32 E CB 1.548 31.253 29.700 0.008 0.000 1.060 32 E HN 0.356 nan 8.360 nan 0.000 0.401 33 V N 2.684 122.595 119.914 -0.004 0.000 3.120 33 V HA 0.366 4.487 4.120 0.002 0.000 0.303 33 V C -1.042 175.044 176.094 -0.013 0.000 1.238 33 V CA -0.713 61.578 62.300 -0.016 0.000 1.008 33 V CB 2.483 34.307 31.823 0.001 0.000 1.064 33 V HN 0.606 nan 8.190 nan 0.000 0.434 34 R N 1.172 121.651 120.500 -0.036 0.000 2.664 34 R HA 0.828 5.170 4.340 0.002 0.000 0.286 34 R C -0.268 176.123 176.300 0.152 0.000 0.967 34 R CA -0.370 55.739 56.100 0.015 0.000 0.933 34 R CB 2.146 32.422 30.300 -0.039 0.000 1.146 34 R HN 0.934 nan 8.270 nan 0.000 0.468 35 G N 1.423 110.386 108.800 0.271 0.000 2.692 35 G HA2 0.622 4.584 3.960 0.002 0.000 0.291 35 G HA3 0.622 4.584 3.960 0.002 0.000 0.291 35 G C -1.663 173.439 174.900 0.338 0.000 1.423 35 G CA -0.666 44.647 45.100 0.355 0.000 0.843 35 G HN 0.460 nan 8.290 nan 0.000 0.486 36 F N -0.785 119.196 119.950 0.052 0.000 2.591 36 F HA 0.760 5.289 4.527 0.003 0.000 0.309 36 F C 0.534 176.322 175.800 -0.019 0.000 1.098 36 F CA -0.748 57.209 58.000 -0.072 0.000 0.937 36 F CB 1.967 40.818 39.000 -0.247 0.000 1.250 36 F HN 0.698 nan 8.300 nan 0.000 0.447 37 G N 1.719 110.547 108.800 0.047 0.000 2.850 37 G HA2 0.057 4.018 3.960 0.002 0.000 0.211 37 G HA3 0.057 4.018 3.960 0.002 0.000 0.211 37 G C 0.399 175.333 174.900 0.056 0.000 1.124 37 G CA -0.535 44.554 45.100 -0.018 0.000 0.769 37 G HN 0.778 nan 8.290 nan 0.000 0.535 38 R N 0.594 121.202 120.500 0.181 0.000 2.478 38 R HA -0.102 4.239 4.340 0.002 0.000 0.277 38 R C 1.001 177.365 176.300 0.107 0.000 0.913 38 R CA 0.556 56.748 56.100 0.154 0.000 1.125 38 R CB 0.429 30.842 30.300 0.187 0.000 0.863 38 R HN 0.215 nan 8.270 nan 0.000 0.426 39 Q N 3.480 123.321 119.800 0.069 0.000 1.909 39 Q HA -0.002 4.340 4.340 0.002 0.000 0.209 39 Q C 1.544 177.574 176.000 0.051 0.000 0.974 39 Q CA 2.264 58.097 55.803 0.051 0.000 0.851 39 Q CB -0.342 28.417 28.738 0.035 0.000 0.904 39 Q HN 0.763 nan 8.270 nan 0.000 0.445 40 K N -0.696 119.728 120.400 0.039 0.000 2.644 40 K HA 0.289 4.611 4.320 0.002 0.000 0.231 40 K C 1.617 178.232 176.600 0.024 0.000 1.493 40 K CA 0.555 56.860 56.287 0.030 0.000 0.836 40 K CB -0.954 31.559 32.500 0.022 0.000 1.853 40 K HN 0.335 nan 8.250 nan 0.000 0.390 41 G N 1.803 110.615 108.800 0.020 0.000 3.262 41 G HA2 0.173 4.134 3.960 0.002 0.000 0.228 41 G HA3 0.173 4.134 3.960 0.002 0.000 0.228 41 G C 0.232 175.144 174.900 0.020 0.000 1.197 41 G CA -0.195 44.914 45.100 0.015 0.000 0.819 41 G HN 0.497 nan 8.290 nan 0.000 0.531 42 Q N 0.559 120.377 119.800 0.030 0.000 2.311 42 Q HA 0.255 4.597 4.340 0.002 0.000 0.272 42 Q C -0.546 175.480 176.000 0.043 0.000 1.012 42 Q CA 0.448 56.274 55.803 0.039 0.000 0.891 42 Q CB 1.202 29.971 28.738 0.051 0.000 1.201 42 Q HN 0.091 nan 8.270 nan 0.000 0.391 43 T N 2.051 116.632 114.554 0.045 0.000 2.848 43 T HA 0.250 4.601 4.350 0.002 0.000 0.285 43 T C -1.256 173.491 174.700 0.078 0.000 0.995 43 T CA -0.614 61.518 62.100 0.052 0.000 0.970 43 T CB 1.254 70.137 68.868 0.025 0.000 0.976 43 T HN 0.579 nan 8.240 nan 0.000 0.441 44 E N 3.494 123.766 120.200 0.120 0.000 2.151 44 E HA 0.401 4.752 4.350 0.002 0.000 0.275 44 E C -0.307 176.423 176.600 0.215 0.000 0.936 44 E CA -0.820 55.676 56.400 0.160 0.000 0.777 44 E CB 0.755 30.559 29.700 0.174 0.000 1.108 44 E HN 0.512 nan 8.360 nan 0.000 0.401 45 R N 3.417 124.030 120.500 0.188 0.000 2.297 45 R HA 0.280 4.622 4.340 0.002 0.000 0.308 45 R C -1.019 175.471 176.300 0.317 0.000 1.029 45 R CA -0.583 55.637 56.100 0.200 0.000 0.929 45 R CB 0.979 31.344 30.300 0.108 0.000 1.046 45 R HN 0.524 nan 8.270 nan 0.000 0.461 46 Y N 1.707 122.141 120.300 0.223 0.000 2.323 46 Y HA 0.170 4.721 4.550 0.002 0.000 0.322 46 Y C -0.190 175.831 175.900 0.202 0.000 1.133 46 Y CA -0.741 57.486 58.100 0.213 0.000 1.093 46 Y CB 1.097 39.686 38.460 0.215 0.000 1.203 46 Y HN 0.711 nan 8.280 nan 0.000 0.427 47 R N 4.443 124.707 120.500 -0.395 0.000 3.627 47 R HA -0.247 4.094 4.340 0.002 0.000 0.281 47 R C 0.952 177.193 176.300 -0.098 0.000 1.140 47 R CA 1.432 57.324 56.100 -0.346 0.000 0.761 47 R CB -1.717 28.245 30.300 -0.564 0.000 1.181 47 R HN 1.676 nan 8.270 nan 0.000 0.472 48 G N -1.761 107.018 108.800 -0.034 0.000 2.234 48 G HA2 -0.306 3.655 3.960 0.002 0.000 0.235 48 G HA3 -0.306 3.655 3.960 0.002 0.000 0.235 48 G C 0.084 174.982 174.900 -0.004 0.000 0.997 48 G CA 0.212 45.304 45.100 -0.014 0.000 0.623 48 G HN 0.404 nan 8.290 nan 0.000 0.514 49 S N 0.749 116.466 115.700 0.028 0.000 2.608 49 S HA 0.593 5.064 4.470 0.002 0.000 0.291 49 S C -0.162 174.305 174.600 -0.221 0.000 1.146 49 S CA -0.620 57.502 58.200 -0.130 0.000 1.043 49 S CB 1.910 64.973 63.200 -0.228 0.000 1.037 49 S HN 0.430 nan 8.310 nan 0.000 0.520 50 E N 0.775 120.771 120.200 -0.341 0.000 2.283 50 E HA 0.368 4.720 4.350 0.002 0.000 0.278 50 E C -1.394 174.898 176.600 -0.514 0.000 1.027 50 E CA -0.121 56.122 56.400 -0.262 0.000 0.843 50 E CB 0.758 30.369 29.700 -0.147 0.000 1.062 50 E HN 0.518 nan 8.360 nan 0.000 0.401 51 Y N -0.074 120.242 120.300 0.026 0.000 2.512 51 Y HA 0.187 4.738 4.550 0.001 0.000 0.348 51 Y C 1.145 177.025 175.900 -0.033 0.000 0.990 51 Y CA -0.571 57.522 58.100 -0.012 0.000 1.033 51 Y CB 2.131 40.580 38.460 -0.017 0.000 1.259 51 Y HN 0.609 nan 8.280 nan 0.000 0.461 52 T N -2.884 111.720 114.554 0.083 0.000 3.286 52 T HA 0.036 4.387 4.350 0.002 0.000 0.237 52 T C 0.815 175.448 174.700 -0.111 0.000 0.969 52 T CA 0.637 62.736 62.100 -0.001 0.000 1.298 52 T CB -0.365 68.485 68.868 -0.031 0.000 1.053 52 T HN 0.402 nan 8.240 nan 0.000 0.402 53 V N 2.308 122.064 119.914 -0.263 0.000 3.380 53 V HA 0.289 4.410 4.120 0.002 0.000 0.307 53 V C -0.141 175.367 176.094 -0.977 0.000 1.434 53 V CA -0.403 61.477 62.300 -0.700 0.000 1.075 53 V CB -0.128 31.364 31.823 -0.551 0.000 0.954 53 V HN 0.572 nan 8.190 nan 0.000 0.444 54 E N -0.153 119.733 120.200 -0.522 0.000 2.283 54 E HA 0.231 4.583 4.350 0.002 0.000 0.267 54 E C -0.989 175.348 176.600 -0.440 0.000 1.045 54 E CA -0.764 55.360 56.400 -0.460 0.000 0.884 54 E CB 1.086 30.666 29.700 -0.200 0.000 1.106 54 E HN 0.253 nan 8.360 nan 0.000 0.408 55 F N 0.831 120.676 119.950 -0.174 0.000 2.438 55 F HA 0.224 4.752 4.527 0.001 0.000 0.356 55 F C 0.285 175.925 175.800 -0.266 0.000 1.099 55 F CA -0.392 57.556 58.000 -0.087 0.000 1.185 55 F CB 0.566 39.550 39.000 -0.026 0.000 1.115 55 F HN 0.087 nan 8.300 nan 0.000 0.526 56 L N 2.952 124.124 121.223 -0.084 0.000 2.346 56 L HA 0.379 4.720 4.340 0.002 0.000 0.274 56 L C -0.299 176.435 176.870 -0.226 0.000 1.007 56 L CA -1.476 53.117 54.840 -0.411 0.000 0.818 56 L CB 1.510 43.243 42.059 -0.544 0.000 1.284 56 L HN 0.400 nan 8.230 nan 0.000 0.424 57 Q N 3.423 123.050 119.800 -0.288 0.000 2.264 57 Q HA 0.094 4.436 4.340 0.002 0.000 0.296 57 Q C -1.007 175.013 176.000 0.032 0.000 1.103 57 Q CA 1.069 56.844 55.803 -0.047 0.000 0.967 57 Q CB 0.258 29.043 28.738 0.078 0.000 1.090 57 Q HN 0.337 nan 8.270 nan 0.000 0.379 58 K N 2.937 123.359 120.400 0.036 0.000 2.399 58 K HA 0.547 4.868 4.320 0.002 0.000 0.260 58 K C -0.847 175.774 176.600 0.035 0.000 1.049 58 K CA -1.010 55.306 56.287 0.048 0.000 0.890 58 K CB 1.299 33.823 32.500 0.041 0.000 1.430 58 K HN 0.423 nan 8.250 nan 0.000 0.459 59 L N 1.366 122.603 121.223 0.023 0.000 2.341 59 L HA 0.441 4.783 4.340 0.002 0.000 0.278 59 L C -0.293 176.583 176.870 0.009 0.000 1.005 59 L CA -0.831 54.017 54.840 0.013 0.000 0.818 59 L CB 1.768 43.830 42.059 0.004 0.000 1.259 59 L HN 0.469 nan 8.230 nan 0.000 0.418 60 K N 3.425 123.833 120.400 0.013 0.000 2.263 60 K HA 0.463 4.785 4.320 0.002 0.000 0.272 60 K C -1.312 175.295 176.600 0.012 0.000 1.033 60 K CA -0.637 55.663 56.287 0.020 0.000 0.884 60 K CB 1.127 33.644 32.500 0.029 0.000 1.107 60 K HN 0.320 nan 8.250 nan 0.000 0.460 61 L N 4.115 125.343 121.223 0.008 0.000 2.296 61 L HA 0.392 4.733 4.340 0.002 0.000 0.286 61 L C -1.146 175.729 176.870 0.009 0.000 1.023 61 L CA 0.079 54.920 54.840 0.001 0.000 0.812 61 L CB 1.450 43.502 42.059 -0.013 0.000 1.223 61 L HN 0.679 nan 8.230 nan 0.000 0.421 62 E N 6.087 126.292 120.200 0.009 0.000 2.199 62 E HA 0.584 4.936 4.350 0.002 0.000 0.265 62 E C -1.150 175.454 176.600 0.007 0.000 0.882 62 E CA -0.480 55.928 56.400 0.013 0.000 0.759 62 E CB 2.156 31.865 29.700 0.014 0.000 1.148 62 E HN 0.629 nan 8.360 nan 0.000 0.412 63 I N -0.909 119.666 120.570 0.008 0.000 2.730 63 I HA 0.640 4.812 4.170 0.002 0.000 0.298 63 I C -0.890 175.230 176.117 0.006 0.000 1.089 63 I CA -1.245 60.057 61.300 0.004 0.000 1.041 63 I CB 1.847 39.846 38.000 -0.000 0.000 1.235 63 I HN 0.113 nan 8.210 nan 0.000 0.423 64 V N 5.444 125.361 119.914 0.004 0.000 2.459 64 V HA 0.666 4.788 4.120 0.002 0.000 0.295 64 V C -0.112 175.983 176.094 0.002 0.000 1.029 64 V CA -0.552 61.750 62.300 0.004 0.000 0.874 64 V CB 1.871 33.696 31.823 0.003 0.000 0.985 64 V HN 0.624 nan 8.190 nan 0.000 0.438 65 V N 2.753 122.669 119.914 0.003 0.000 3.114 65 V HA 0.489 4.611 4.120 0.002 0.000 0.308 65 V C -0.667 175.428 176.094 0.002 0.000 1.168 65 V CA -0.782 61.519 62.300 0.001 0.000 1.015 65 V CB 2.741 34.564 31.823 0.001 0.000 1.050 65 V HN 0.853 nan 8.190 nan 0.000 0.433 66 E N 1.542 121.742 120.200 0.001 0.000 2.373 66 E HA 0.117 4.468 4.350 0.002 0.000 0.267 66 E C 0.298 176.899 176.600 0.001 0.000 1.032 66 E CA -0.061 56.340 56.400 0.001 0.000 0.889 66 E CB 1.010 30.710 29.700 -0.000 0.000 0.984 66 E HN 0.613 nan 8.360 nan 0.000 0.425 67 D N 2.467 122.868 120.400 0.001 0.000 2.170 67 D HA -0.233 4.408 4.640 0.002 0.000 0.193 67 D C 1.517 177.818 176.300 0.001 0.000 1.004 67 D CA 2.193 56.194 54.000 0.002 0.000 0.860 67 D CB 0.001 40.802 40.800 0.002 0.000 0.931 67 D HN 0.566 nan 8.370 nan 0.000 0.448 68 A N 0.121 122.941 122.820 -0.000 0.000 2.015 68 A HA -0.158 4.164 4.320 0.002 0.000 0.219 68 A C 1.974 179.557 177.584 -0.002 0.000 1.163 68 A CA 1.090 53.126 52.037 -0.001 0.000 0.646 68 A CB -0.366 18.633 19.000 -0.001 0.000 0.806 68 A HN 0.270 nan 8.150 nan 0.000 0.448 69 Q N -0.474 119.325 119.800 -0.002 0.000 2.432 69 Q HA 0.014 4.355 4.340 0.002 0.000 0.205 69 Q C 1.837 177.835 176.000 -0.004 0.000 0.945 69 Q CA 0.664 56.465 55.803 -0.003 0.000 0.924 69 Q CB -0.134 28.602 28.738 -0.003 0.000 1.016 69 Q HN 0.494 nan 8.270 nan 0.000 0.503 70 V N 1.695 121.608 119.914 -0.003 0.000 2.231 70 V HA -0.318 3.803 4.120 0.002 0.000 0.248 70 V C 1.567 177.657 176.094 -0.007 0.000 1.054 70 V CA 2.249 64.547 62.300 -0.003 0.000 1.015 70 V CB -0.456 31.366 31.823 0.000 0.000 0.638 70 V HN 0.349 nan 8.190 nan 0.000 0.444 71 D N 0.185 120.581 120.400 -0.006 0.000 2.123 71 D HA -0.139 4.503 4.640 0.002 0.000 0.196 71 D C 2.365 178.659 176.300 -0.011 0.000 0.992 71 D CA 2.086 56.080 54.000 -0.009 0.000 0.833 71 D CB -0.464 40.332 40.800 -0.007 0.000 0.954 71 D HN 0.674 nan 8.370 nan 0.000 0.455 72 T N -1.842 112.707 114.554 -0.009 0.000 2.985 72 T HA -0.004 4.347 4.350 0.002 0.000 0.266 72 T C 2.165 176.858 174.700 -0.012 0.000 1.076 72 T CA 0.402 62.496 62.100 -0.010 0.000 1.135 72 T CB -0.494 68.370 68.868 -0.007 0.000 0.890 72 T HN -0.053 nan 8.240 nan 0.000 0.480 73 V N 1.425 121.331 119.914 -0.012 0.000 2.358 73 V HA -0.055 4.066 4.120 0.002 0.000 0.246 73 V C 2.624 178.706 176.094 -0.021 0.000 1.047 73 V CA 1.414 63.705 62.300 -0.015 0.000 1.035 73 V CB -0.615 31.201 31.823 -0.012 0.000 0.658 73 V HN 0.466 nan 8.190 nan 0.000 0.452 74 I N 0.167 120.724 120.570 -0.022 0.000 2.099 74 I HA -0.281 3.891 4.170 0.002 0.000 0.239 74 I C 2.356 178.454 176.117 -0.031 0.000 1.066 74 I CA 1.898 63.179 61.300 -0.031 0.000 1.324 74 I CB -0.574 37.407 38.000 -0.030 0.000 1.037 74 I HN 0.327 nan 8.210 nan 0.000 0.401 75 D N 0.765 121.151 120.400 -0.024 0.000 2.133 75 D HA -0.242 4.400 4.640 0.002 0.000 0.192 75 D C 2.106 178.393 176.300 -0.022 0.000 1.001 75 D CA 1.438 55.425 54.000 -0.021 0.000 0.844 75 D CB -0.299 40.491 40.800 -0.016 0.000 0.944 75 D HN 0.155 nan 8.370 nan 0.000 0.447 76 K N 0.240 120.628 120.400 -0.021 0.000 2.032 76 K HA -0.035 4.286 4.320 0.002 0.000 0.209 76 K C 2.197 178.780 176.600 -0.028 0.000 1.048 76 K CA 0.653 56.928 56.287 -0.021 0.000 0.927 76 K CB -0.282 32.207 32.500 -0.018 0.000 0.712 76 K HN 0.148 nan 8.250 nan 0.000 0.441 77 I N -0.354 120.196 120.570 -0.034 0.000 2.202 77 I HA -0.265 3.906 4.170 0.002 0.000 0.242 77 I C 1.972 178.059 176.117 -0.050 0.000 1.091 77 I CA 0.835 62.108 61.300 -0.045 0.000 1.368 77 I CB -0.223 37.747 38.000 -0.050 0.000 1.058 77 I HN -0.055 nan 8.210 nan 0.000 0.410 78 V N 1.170 121.056 119.914 -0.047 0.000 2.287 78 V HA -0.335 3.787 4.120 0.002 0.000 0.248 78 V C 2.714 178.786 176.094 -0.036 0.000 1.053 78 V CA 2.194 64.466 62.300 -0.045 0.000 1.027 78 V CB -1.016 30.782 31.823 -0.041 0.000 0.646 78 V HN 0.517 nan 8.190 nan 0.000 0.447 79 A N -0.431 122.372 122.820 -0.028 0.000 1.969 79 A HA -0.022 4.300 4.320 0.002 0.000 0.218 79 A C 2.323 179.893 177.584 -0.022 0.000 1.169 79 A CA 1.922 53.947 52.037 -0.020 0.000 0.635 79 A CB -0.573 18.418 19.000 -0.015 0.000 0.810 79 A HN 0.580 nan 8.150 nan 0.000 0.445 80 A N -0.847 121.954 122.820 -0.032 0.000 1.975 80 A HA 0.421 4.742 4.320 0.002 0.000 0.215 80 A C 2.212 179.758 177.584 -0.064 0.000 1.170 80 A CA 1.462 53.476 52.037 -0.039 0.000 0.656 80 A CB -0.465 18.510 19.000 -0.041 0.000 0.821 80 A HN 0.944 nan 8.150 nan 0.000 0.449 81 A N -0.832 121.943 122.820 -0.075 0.000 2.169 81 A HA 0.245 4.567 4.320 0.002 0.000 0.210 81 A C 1.345 178.879 177.584 -0.083 0.000 1.168 81 A CA -0.014 51.956 52.037 -0.111 0.000 0.813 81 A CB -0.174 18.761 19.000 -0.108 0.000 0.861 81 A HN 0.429 nan 8.150 nan 0.000 0.481 82 R N 0.892 121.367 120.500 -0.042 0.000 2.389 82 R HA 0.232 4.574 4.340 0.002 0.000 0.295 82 R C 0.916 177.228 176.300 0.020 0.000 1.075 82 R CA 0.966 57.057 56.100 -0.013 0.000 1.005 82 R CB 0.528 30.822 30.300 -0.010 0.000 0.987 82 R HN 0.290 nan 8.270 nan 0.000 0.452 83 T N 0.196 114.777 114.554 0.044 0.000 2.969 83 T HA 0.218 4.569 4.350 0.002 0.000 0.250 83 T C 1.278 176.012 174.700 0.056 0.000 1.021 83 T CA 0.477 62.624 62.100 0.079 0.000 1.003 83 T CB 0.488 69.437 68.868 0.134 0.000 1.040 83 T HN 0.793 nan 8.240 nan 0.000 0.492 84 G N 1.294 110.118 108.800 0.040 0.000 2.225 84 G HA2 -0.195 3.766 3.960 0.002 0.000 0.254 84 G HA3 -0.195 3.766 3.960 0.002 0.000 0.254 84 G C -0.128 174.795 174.900 0.038 0.000 0.988 84 G CA 0.067 45.186 45.100 0.032 0.000 0.625 84 G HN 0.599 nan 8.290 nan 0.000 0.527 85 E N 0.296 120.528 120.200 0.053 0.000 2.313 85 E HA 0.495 4.847 4.350 0.002 0.000 0.272 85 E C 1.049 177.685 176.600 0.060 0.000 1.038 85 E CA -0.811 55.623 56.400 0.058 0.000 0.863 85 E CB 1.064 30.809 29.700 0.075 0.000 1.060 85 E HN 0.415 nan 8.360 nan 0.000 0.402 86 I N 1.185 121.789 120.570 0.058 0.000 2.826 86 I HA -0.075 4.096 4.170 0.002 0.000 0.295 86 I C 1.422 177.587 176.117 0.080 0.000 1.213 86 I CA 1.699 63.035 61.300 0.061 0.000 1.436 86 I CB 0.067 38.105 38.000 0.063 0.000 1.348 86 I HN 0.827 nan 8.210 nan 0.000 0.570 87 G N 3.816 112.657 108.800 0.070 0.000 2.175 87 G HA2 -0.199 3.762 3.960 0.002 0.000 0.182 87 G HA3 -0.199 3.762 3.960 0.002 0.000 0.182 87 G C 0.560 175.495 174.900 0.059 0.000 1.003 87 G CA -0.022 45.126 45.100 0.080 0.000 0.666 87 G HN 0.606 nan 8.290 nan 0.000 0.506 88 D N 0.689 121.111 120.400 0.036 0.000 2.264 88 D HA 0.373 5.015 4.640 0.002 0.000 0.208 88 D C 1.807 178.093 176.300 -0.024 0.000 0.966 88 D CA 2.618 56.623 54.000 0.009 0.000 0.864 88 D CB 0.023 40.824 40.800 0.001 0.000 0.933 88 D HN 1.642 nan 8.370 nan 0.000 0.499 89 G N -0.709 108.075 108.800 -0.027 0.000 2.466 89 G HA2 -0.110 3.851 3.960 0.002 0.000 0.316 89 G HA3 -0.110 3.851 3.960 0.002 0.000 0.316 89 G C -0.866 173.965 174.900 -0.115 0.000 1.270 89 G CA -0.700 44.365 45.100 -0.057 0.000 0.982 89 G HN 0.095 nan 8.290 nan 0.000 0.506 90 K N -0.912 119.372 120.400 -0.193 0.000 2.512 90 K HA 0.689 5.011 4.320 0.002 0.000 0.263 90 K C -0.985 175.315 176.600 -0.500 0.000 0.966 90 K CA -0.850 55.207 56.287 -0.383 0.000 0.851 90 K CB 2.438 34.605 32.500 -0.556 0.000 1.395 90 K HN 0.512 nan 8.250 nan 0.000 0.440 91 I N 1.783 122.005 120.570 -0.580 0.000 2.509 91 I HA 0.438 4.609 4.170 0.002 0.000 0.293 91 I C -1.030 174.715 176.117 -0.620 0.000 1.020 91 I CA -0.773 60.249 61.300 -0.462 0.000 1.088 91 I CB 1.193 39.064 38.000 -0.216 0.000 1.267 91 I HN 0.372 nan 8.210 nan 0.000 0.430 92 F N 4.688 124.626 119.950 -0.019 0.000 2.520 92 F HA 0.633 5.162 4.527 0.002 0.000 0.322 92 F C -0.247 175.544 175.800 -0.016 0.000 1.103 92 F CA -1.117 56.872 58.000 -0.018 0.000 0.926 92 F CB 1.968 40.956 39.000 -0.020 0.000 1.154 92 F HN -0.023 nan 8.300 nan 0.000 0.453 93 V N 2.284 122.299 119.914 0.168 0.000 2.448 93 V HA 0.682 4.804 4.120 0.002 0.000 0.295 93 V C -0.542 175.598 176.094 0.077 0.000 1.025 93 V CA -0.595 61.758 62.300 0.088 0.000 0.859 93 V CB 1.667 33.519 31.823 0.048 0.000 0.988 93 V HN 0.858 nan 8.190 nan 0.000 0.431 94 S N 5.163 120.895 115.700 0.052 0.000 2.595 94 S HA 0.774 5.245 4.470 0.002 0.000 0.281 94 S C -3.217 171.393 174.600 0.017 0.000 1.117 94 S CA -1.710 56.508 58.200 0.029 0.000 0.873 94 S CB 2.604 65.814 63.200 0.017 0.000 1.108 94 S HN 0.488 nan 8.310 nan 0.000 0.477 95 P HA 0.384 nan 4.420 nan 0.000 0.275 95 P C -1.039 176.263 177.300 0.003 0.000 1.228 95 P CA -0.396 62.707 63.100 0.005 0.000 0.786 95 P CB 0.798 32.500 31.700 0.002 0.000 0.927 96 V N 3.310 123.226 119.914 0.003 0.000 2.487 96 V HA 0.145 4.267 4.120 0.002 0.000 0.298 96 V C 0.798 176.892 176.094 0.000 0.000 1.028 96 V CA -0.190 62.110 62.300 0.001 0.000 0.860 96 V CB 1.683 33.508 31.823 0.002 0.000 0.991 96 V HN 0.472 nan 8.190 nan 0.000 0.427 97 D N 2.241 122.640 120.400 -0.001 0.000 2.213 97 D HA 0.055 4.697 4.640 0.002 0.000 0.205 97 D C 0.656 176.955 176.300 -0.001 0.000 0.961 97 D CA 0.985 54.984 54.000 -0.002 0.000 0.853 97 D CB 0.672 41.470 40.800 -0.003 0.000 0.967 97 D HN 0.598 nan 8.370 nan 0.000 0.496 98 Q N -0.982 118.817 119.800 -0.001 0.000 2.527 98 Q HA 0.331 4.672 4.340 0.002 0.000 0.280 98 Q C -1.709 174.290 176.000 -0.001 0.000 0.977 98 Q CA -0.381 55.421 55.803 -0.001 0.000 0.837 98 Q CB 2.185 30.921 28.738 -0.002 0.000 1.454 98 Q HN -0.140 nan 8.270 nan 0.000 0.387 99 T N 3.075 117.628 114.554 -0.001 0.000 2.886 99 T HA 0.639 4.990 4.350 0.002 0.000 0.292 99 T C -1.116 173.584 174.700 -0.001 0.000 1.012 99 T CA -0.451 61.648 62.100 -0.001 0.000 0.982 99 T CB 0.697 69.565 68.868 -0.001 0.000 1.018 99 T HN 0.367 nan 8.240 nan 0.000 0.451 100 I N 2.664 123.233 120.570 -0.001 0.000 2.512 100 I HA 0.431 4.603 4.170 0.002 0.000 0.287 100 I C 0.124 176.240 176.117 -0.001 0.000 1.069 100 I CA -0.873 60.426 61.300 -0.001 0.000 1.056 100 I CB 1.849 39.848 38.000 -0.002 0.000 1.229 100 I HN 0.456 nan 8.210 nan 0.000 0.429 101 R N 4.561 125.061 120.500 -0.001 0.000 2.401 101 R HA 0.354 4.695 4.340 0.002 0.000 0.299 101 R C 1.109 177.408 176.300 -0.001 0.000 1.064 101 R CA -0.219 55.880 56.100 -0.001 0.000 1.000 101 R CB 1.489 31.789 30.300 -0.001 0.000 0.973 101 R HN 0.616 nan 8.270 nan 0.000 0.438 102 I N 3.331 123.900 120.570 -0.001 0.000 2.226 102 I HA -0.319 3.852 4.170 0.002 0.000 0.245 102 I C 2.459 178.575 176.117 -0.001 0.000 1.100 102 I CA 1.568 62.867 61.300 -0.001 0.000 1.374 102 I CB -0.132 37.867 38.000 -0.002 0.000 1.057 102 I HN 0.607 nan 8.210 nan 0.000 0.413 103 R N 0.459 120.958 120.500 -0.001 0.000 2.153 103 R HA -0.052 4.289 4.340 0.002 0.000 0.218 103 R C 1.928 178.227 176.300 -0.001 0.000 1.072 103 R CA 1.633 57.733 56.100 -0.001 0.000 0.990 103 R CB -0.812 29.488 30.300 -0.001 0.000 0.889 103 R HN 0.376 nan 8.270 nan 0.000 0.452 104 T N -4.404 110.149 114.554 -0.001 0.000 3.034 104 T HA 0.314 4.666 4.350 0.002 0.000 0.248 104 T C 1.577 176.277 174.700 -0.001 0.000 1.040 104 T CA 0.383 62.483 62.100 -0.001 0.000 1.107 104 T CB 0.609 69.476 68.868 -0.001 0.000 0.932 104 T HN 0.433 nan 8.240 nan 0.000 0.474 105 G N 1.432 110.232 108.800 -0.001 0.000 2.176 105 G HA2 -0.253 3.709 3.960 0.002 0.000 0.253 105 G HA3 -0.253 3.709 3.960 0.002 0.000 0.253 105 G C -0.131 174.768 174.900 -0.001 0.000 0.979 105 G CA 0.196 45.295 45.100 -0.001 0.000 0.641 105 G HN 0.812 nan 8.290 nan 0.000 0.530 106 E N 1.570 121.769 120.200 -0.001 0.000 2.415 106 E HA 0.191 4.543 4.350 0.002 0.000 0.260 106 E C 0.371 176.970 176.600 -0.001 0.000 1.016 106 E CA 0.058 56.458 56.400 -0.001 0.000 0.924 106 E CB 0.252 29.952 29.700 -0.001 0.000 0.961 106 E HN 0.345 nan 8.360 nan 0.000 0.459 107 K N 4.048 124.447 120.400 -0.001 0.000 2.118 107 K HA 0.373 4.694 4.320 0.002 0.000 0.264 107 K C -0.006 176.594 176.600 -0.001 0.000 1.000 107 K CA -0.687 55.599 56.287 -0.001 0.000 0.929 107 K CB 0.852 33.351 32.500 -0.001 0.000 1.021 107 K HN 0.466 nan 8.250 nan 0.000 0.463 108 N N 0.000 118.699 118.700 -0.001 0.000 1.763 108 N HA 0.000 4.741 4.740 0.002 0.000 0.220 108 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 108 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667