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 1who_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPKVTFTVEK GSNEKHLAVL VKYEGDTMAE VELREHGSDE WVAMTKGEGG DATA SEQUENCE VWTFDSEEPL QGPFNFRFLT EKGMKNVFDD VVPEKYTIGA TYAP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.064 176.094 -0.050 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 2 P HA 0.258 nan 4.420 nan 0.000 0.266 2 P C 0.226 177.455 177.300 -0.118 0.000 1.195 2 P CA -0.125 62.933 63.100 -0.071 0.000 0.768 2 P CB 1.363 33.026 31.700 -0.062 0.000 0.838 3 K N 1.016 121.326 120.400 -0.151 0.000 2.243 3 K HA 0.085 4.406 4.320 0.001 0.000 0.201 3 K C 0.053 176.431 176.600 -0.370 0.000 1.051 3 K CA 0.512 56.643 56.287 -0.261 0.000 0.970 3 K CB 0.327 32.657 32.500 -0.282 0.000 0.755 3 K HN 0.355 nan 8.250 nan 0.000 0.465 4 V N 1.730 121.465 119.914 -0.298 0.000 2.487 4 V HA 0.298 4.419 4.120 0.001 0.000 0.298 4 V C -0.475 175.436 176.094 -0.305 0.000 1.028 4 V CA -0.951 61.149 62.300 -0.335 0.000 0.860 4 V CB 1.438 33.104 31.823 -0.262 0.000 0.991 4 V HN 0.299 nan 8.190 nan 0.000 0.427 5 T N 0.575 114.884 114.554 -0.409 0.000 2.906 5 T HA 0.819 5.170 4.350 0.001 0.000 0.295 5 T C -1.177 173.200 174.700 -0.540 0.000 1.061 5 T CA -0.547 61.387 62.100 -0.277 0.000 1.000 5 T CB 1.894 70.664 68.868 -0.162 0.000 1.103 5 T HN 0.188 nan 8.240 nan 0.000 0.486 6 F N 0.870 120.734 119.950 -0.144 0.000 2.496 6 F HA 0.500 5.027 4.527 0.001 0.000 0.341 6 F C 0.369 176.151 175.800 -0.030 0.000 1.134 6 F CA -0.664 57.235 58.000 -0.168 0.000 0.968 6 F CB 2.210 41.031 39.000 -0.298 0.000 1.205 6 F HN 0.584 nan 8.300 nan 0.000 0.436 7 T N 3.489 118.078 114.554 0.057 0.000 2.758 7 T HA 0.419 4.770 4.350 0.001 0.000 0.285 7 T C -0.122 174.614 174.700 0.061 0.000 0.981 7 T CA -0.544 61.591 62.100 0.057 0.000 0.965 7 T CB 1.211 70.074 68.868 -0.009 0.000 0.927 7 T HN 0.167 nan 8.240 nan 0.000 0.448 8 V N 4.003 123.975 119.914 0.097 0.000 2.555 8 V HA 0.221 4.342 4.120 0.001 0.000 0.286 8 V C 0.560 176.669 176.094 0.025 0.000 1.044 8 V CA -0.298 62.008 62.300 0.010 0.000 1.026 8 V CB 0.848 32.644 31.823 -0.046 0.000 0.981 8 V HN 0.768 nan 8.190 nan 0.000 0.480 9 E N 2.963 123.165 120.200 0.002 0.000 2.248 9 E HA 0.348 4.699 4.350 0.001 0.000 0.272 9 E C -0.069 176.569 176.600 0.063 0.000 1.008 9 E CA -0.699 55.720 56.400 0.032 0.000 0.856 9 E CB 0.994 30.710 29.700 0.027 0.000 1.120 9 E HN 0.558 nan 8.360 nan 0.000 0.397 10 K N 0.725 121.169 120.400 0.074 0.000 2.484 10 K HA 0.168 4.489 4.320 0.001 0.000 0.280 10 K C 0.550 177.220 176.600 0.117 0.000 1.013 10 K CA 1.227 57.569 56.287 0.092 0.000 1.029 10 K CB -0.037 32.506 32.500 0.070 0.000 0.902 10 K HN 0.687 nan 8.250 nan 0.000 0.481 11 G N 2.009 110.895 108.800 0.144 0.000 2.253 11 G HA2 -0.216 3.744 3.960 0.001 0.000 0.209 11 G HA3 -0.216 3.744 3.960 0.001 0.000 0.209 11 G C -0.235 174.838 174.900 0.289 0.000 0.997 11 G CA -0.022 45.196 45.100 0.197 0.000 0.640 11 G HN 0.607 nan 8.290 nan 0.000 0.496 12 S N 1.507 117.331 115.700 0.207 0.000 2.533 12 S HA 0.536 5.007 4.470 0.001 0.000 0.282 12 S C 0.414 175.181 174.600 0.278 0.000 1.304 12 S CA 0.709 59.015 58.200 0.177 0.000 1.063 12 S CB 0.997 64.230 63.200 0.054 0.000 0.881 12 S HN 1.118 nan 8.310 nan 0.000 0.493 13 N N 0.907 119.771 118.700 0.274 0.000 3.344 13 N HA 0.248 4.988 4.740 0.001 0.000 0.296 13 N C -0.020 175.633 175.510 0.239 0.000 1.571 13 N CA -0.981 52.214 53.050 0.242 0.000 0.844 13 N CB 0.229 38.824 38.487 0.179 0.000 1.718 13 N HN 0.333 nan 8.380 nan 0.000 0.589 14 E N -0.605 119.704 120.200 0.182 0.000 2.219 14 E HA -0.121 4.230 4.350 0.001 0.000 0.198 14 E C 0.302 177.017 176.600 0.191 0.000 0.998 14 E CA 1.036 57.544 56.400 0.181 0.000 0.818 14 E CB -0.024 29.750 29.700 0.123 0.000 0.741 14 E HN 0.353 nan 8.360 nan 0.000 0.477 15 K N -0.182 120.326 120.400 0.181 0.000 2.402 15 K HA 0.125 4.446 4.320 0.001 0.000 0.204 15 K C -0.236 176.496 176.600 0.220 0.000 1.056 15 K CA 0.028 56.419 56.287 0.174 0.000 1.069 15 K CB 0.842 33.414 32.500 0.119 0.000 0.888 15 K HN 0.077 nan 8.250 nan 0.000 0.546 16 H N 0.177 119.313 119.070 0.110 0.000 2.934 16 H HA 0.438 4.995 4.556 0.002 0.000 0.340 16 H C -1.913 173.475 175.328 0.099 0.000 1.008 16 H CA -0.860 55.240 56.048 0.088 0.000 1.317 16 H CB 1.010 30.806 29.762 0.056 0.000 1.670 16 H HN -0.082 nan 8.280 nan 0.000 0.516 17 L N 4.751 125.792 121.223 -0.303 0.000 2.333 17 L HA 0.861 5.202 4.340 0.001 0.000 0.280 17 L C -1.182 175.457 176.870 -0.385 0.000 1.004 17 L CA -0.351 54.303 54.840 -0.310 0.000 0.820 17 L CB 1.379 43.280 42.059 -0.264 0.000 1.247 17 L HN 0.791 nan 8.230 nan 0.000 0.416 18 A N 5.077 127.708 122.820 -0.315 0.000 2.330 18 A HA 0.830 5.151 4.320 0.001 0.000 0.313 18 A C -1.473 176.084 177.584 -0.045 0.000 1.124 18 A CA -0.509 51.438 52.037 -0.149 0.000 0.774 18 A CB 1.437 20.381 19.000 -0.095 0.000 1.198 18 A HN 0.502 nan 8.150 nan 0.000 0.465 19 V N 3.362 123.309 119.914 0.055 0.000 2.638 19 V HA 0.385 4.506 4.120 0.001 0.000 0.306 19 V C -0.328 175.820 176.094 0.091 0.000 1.052 19 V CA -0.519 61.819 62.300 0.064 0.000 0.885 19 V CB 1.844 33.733 31.823 0.109 0.000 0.999 19 V HN 0.857 nan 8.190 nan 0.000 0.424 20 L N 5.534 126.774 121.223 0.029 0.000 2.261 20 L HA 0.562 4.903 4.340 0.001 0.000 0.289 20 L C -0.756 176.058 176.870 -0.093 0.000 1.059 20 L CA -0.187 54.656 54.840 0.005 0.000 0.816 20 L CB 1.189 43.237 42.059 -0.020 0.000 1.191 20 L HN 0.489 nan 8.230 nan 0.000 0.431 21 V N 5.638 125.489 119.914 -0.105 0.000 2.532 21 V HA 0.477 4.598 4.120 0.001 0.000 0.295 21 V C -0.190 175.713 176.094 -0.319 0.000 1.041 21 V CA -0.713 61.346 62.300 -0.402 0.000 0.926 21 V CB 1.838 33.377 31.823 -0.472 0.000 0.992 21 V HN 0.675 nan 8.190 nan 0.000 0.457 22 K N 3.351 123.495 120.400 -0.427 0.000 2.513 22 K HA 0.455 4.776 4.320 0.001 0.000 0.251 22 K C -1.962 174.478 176.600 -0.267 0.000 0.939 22 K CA -0.758 55.372 56.287 -0.262 0.000 0.793 22 K CB 2.719 35.103 32.500 -0.192 0.000 1.241 22 K HN 0.685 nan 8.250 nan 0.000 0.431 23 Y N 2.771 122.894 120.300 -0.295 0.000 2.338 23 Y HA 0.157 4.708 4.550 0.001 0.000 0.328 23 Y C -0.381 175.443 175.900 -0.128 0.000 0.965 23 Y CA -0.778 57.182 58.100 -0.232 0.000 1.208 23 Y CB 1.062 39.365 38.460 -0.262 0.000 1.132 23 Y HN 0.473 nan 8.280 nan 0.000 0.469 24 E N 3.876 123.937 120.200 -0.232 0.000 2.465 24 E HA 0.192 4.542 4.350 0.001 0.000 0.260 24 E C 1.080 177.707 176.600 0.045 0.000 0.980 24 E CA 1.179 57.523 56.400 -0.094 0.000 0.927 24 E CB 0.550 30.169 29.700 -0.136 0.000 0.934 24 E HN 0.982 nan 8.360 nan 0.000 0.459 25 G N 2.461 111.300 108.800 0.065 0.000 2.162 25 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 25 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 25 G C 0.108 175.084 174.900 0.127 0.000 0.976 25 G CA 0.529 45.682 45.100 0.090 0.000 0.655 25 G HN 0.571 nan 8.290 nan 0.000 0.533 26 D N -1.074 119.422 120.400 0.159 0.000 2.677 26 D HA 0.716 5.357 4.640 0.001 0.000 0.298 26 D C -0.053 176.260 176.300 0.022 0.000 1.250 26 D CA 0.638 54.681 54.000 0.070 0.000 0.888 26 D CB 1.475 42.267 40.800 -0.014 0.000 1.397 26 D HN 0.525 nan 8.370 nan 0.000 0.461 27 T N -1.345 113.190 114.554 -0.032 0.000 2.909 27 T HA 0.532 4.883 4.350 0.001 0.000 0.299 27 T C -0.000 174.672 174.700 -0.046 0.000 1.073 27 T CA -0.933 61.155 62.100 -0.020 0.000 0.999 27 T CB 1.156 70.032 68.868 0.013 0.000 1.098 27 T HN 0.191 nan 8.240 nan 0.000 0.477 28 M N 2.431 122.022 119.600 -0.015 0.000 2.219 28 M HA 0.398 4.879 4.480 0.001 0.000 0.353 28 M C 1.252 177.632 176.300 0.133 0.000 1.304 28 M CA -0.652 54.629 55.300 -0.031 0.000 1.115 28 M CB 0.580 33.165 32.600 -0.025 0.000 1.664 28 M HN 1.051 nan 8.290 nan 0.000 0.459 29 A N 3.227 126.082 122.820 0.059 0.000 1.924 29 A HA 0.161 4.482 4.320 0.001 0.000 0.211 29 A C 0.559 178.248 177.584 0.175 0.000 1.198 29 A CA 0.867 52.977 52.037 0.121 0.000 0.657 29 A CB 0.350 19.382 19.000 0.054 0.000 0.852 29 A HN 0.690 nan 8.150 nan 0.000 0.454 30 E N -1.364 118.833 120.200 -0.006 0.000 2.335 30 E HA 0.552 4.903 4.350 0.001 0.000 0.280 30 E C -1.925 174.446 176.600 -0.381 0.000 0.918 30 E CA -0.347 55.989 56.400 -0.106 0.000 0.765 30 E CB 2.095 31.800 29.700 0.009 0.000 1.218 30 E HN 0.022 nan 8.360 nan 0.000 0.425 31 V N 3.752 123.261 119.914 -0.676 0.000 2.531 31 V HA 0.519 4.640 4.120 0.001 0.000 0.301 31 V C -0.567 175.468 176.094 -0.097 0.000 1.034 31 V CA -0.747 61.266 62.300 -0.479 0.000 0.865 31 V CB 1.732 32.996 31.823 -0.932 0.000 0.995 31 V HN 0.677 nan 8.190 nan 0.000 0.424 32 E N 4.063 124.283 120.200 0.033 0.000 2.244 32 E HA 0.635 4.986 4.350 0.001 0.000 0.266 32 E C -1.272 175.452 176.600 0.206 0.000 0.914 32 E CA -0.776 55.700 56.400 0.127 0.000 0.794 32 E CB 2.782 32.552 29.700 0.118 0.000 1.210 32 E HN 0.393 nan 8.360 nan 0.000 0.414 33 L N 2.077 123.365 121.223 0.108 0.000 2.346 33 L HA 0.585 4.926 4.340 0.001 0.000 0.274 33 L C -1.270 175.512 176.870 -0.148 0.000 1.007 33 L CA -0.648 54.112 54.840 -0.134 0.000 0.818 33 L CB 1.664 43.463 42.059 -0.434 0.000 1.284 33 L HN 0.626 nan 8.230 nan 0.000 0.424 34 R N 3.495 123.803 120.500 -0.319 0.000 2.473 34 R HA 0.312 4.653 4.340 0.001 0.000 0.303 34 R C -0.500 175.578 176.300 -0.370 0.000 1.002 34 R CA -0.491 55.256 56.100 -0.589 0.000 0.884 34 R CB 1.306 30.790 30.300 -1.359 0.000 1.173 34 R HN 0.829 nan 8.270 nan 0.000 0.464 35 E N 2.232 122.279 120.200 -0.254 0.000 2.371 35 E HA 0.023 4.374 4.350 0.001 0.000 0.257 35 E C -0.658 175.821 176.600 -0.202 0.000 1.134 35 E CA -0.714 55.602 56.400 -0.139 0.000 0.919 35 E CB 0.730 30.417 29.700 -0.021 0.000 1.025 35 E HN 0.521 nan 8.360 nan 0.000 0.438 36 H N -0.183 118.704 119.070 -0.306 0.000 3.070 36 H HA 0.194 4.751 4.556 0.001 0.000 0.313 36 H C 1.067 176.279 175.328 -0.193 0.000 0.997 36 H CA 1.900 57.795 56.048 -0.254 0.000 1.438 36 H CB 0.314 29.913 29.762 -0.271 0.000 1.455 36 H HN 0.820 nan 8.280 nan 0.000 0.575 37 G N 3.046 111.495 108.800 -0.585 0.000 2.175 37 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 37 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 37 G C 0.243 174.987 174.900 -0.260 0.000 0.982 37 G CA 0.310 45.173 45.100 -0.395 0.000 0.641 37 G HN 0.854 nan 8.290 nan 0.000 0.527 38 S N -0.558 114.976 115.700 -0.276 0.000 2.537 38 S HA 0.623 5.094 4.470 0.001 0.000 0.301 38 S C 0.224 174.640 174.600 -0.307 0.000 1.092 38 S CA -0.131 57.920 58.200 -0.248 0.000 1.048 38 S CB 1.408 64.462 63.200 -0.243 0.000 1.053 38 S HN 0.082 nan 8.310 nan 0.000 0.501 39 D N 2.101 122.350 120.400 -0.251 0.000 2.395 39 D HA 0.244 4.885 4.640 0.001 0.000 0.213 39 D C -0.308 175.825 176.300 -0.277 0.000 1.110 39 D CA 0.231 54.078 54.000 -0.254 0.000 0.835 39 D CB 0.470 41.177 40.800 -0.155 0.000 0.965 39 D HN 0.589 nan 8.370 nan 0.000 0.505 40 E N -0.259 119.765 120.200 -0.294 0.000 2.183 40 E HA 0.284 4.635 4.350 0.001 0.000 0.271 40 E C -0.705 175.714 176.600 -0.302 0.000 0.919 40 E CA -0.764 55.507 56.400 -0.215 0.000 0.781 40 E CB 1.605 31.249 29.700 -0.094 0.000 1.140 40 E HN 0.018 nan 8.360 nan 0.000 0.402 41 W N 2.590 123.855 121.300 -0.058 0.000 2.357 41 W HA 0.302 4.963 4.660 0.002 0.000 0.317 41 W C -0.572 175.920 176.519 -0.045 0.000 1.101 41 W CA -0.546 56.758 57.345 -0.069 0.000 1.380 41 W CB 0.824 30.252 29.460 -0.054 0.000 1.266 41 W HN 0.150 nan 8.180 nan 0.000 0.419 42 V N 4.239 124.233 119.914 0.134 0.000 2.427 42 V HA 0.536 4.657 4.120 0.001 0.000 0.286 42 V C 0.582 176.774 176.094 0.163 0.000 1.034 42 V CA -1.202 61.171 62.300 0.121 0.000 0.893 42 V CB 0.958 32.818 31.823 0.062 0.000 0.982 42 V HN 0.578 nan 8.190 nan 0.000 0.452 43 A N 6.693 129.642 122.820 0.215 0.000 2.511 43 A HA 0.500 4.821 4.320 0.001 0.000 0.242 43 A C 0.143 177.940 177.584 0.355 0.000 1.069 43 A CA 0.042 52.223 52.037 0.240 0.000 0.763 43 A CB -0.010 19.119 19.000 0.216 0.000 1.001 43 A HN 0.838 nan 8.150 nan 0.000 0.498 44 M N 1.080 120.907 119.600 0.378 0.000 2.267 44 M HA 0.288 4.768 4.480 0.001 0.000 0.303 44 M C 0.151 176.776 176.300 0.541 0.000 1.164 44 M CA 0.031 55.643 55.300 0.520 0.000 1.060 44 M CB 1.161 34.081 32.600 0.534 0.000 1.455 44 M HN 0.656 nan 8.290 nan 0.000 0.483 45 T N 1.286 116.094 114.554 0.424 0.000 2.795 45 T HA 0.224 4.575 4.350 0.001 0.000 0.282 45 T C -0.292 174.408 174.700 -0.001 0.000 0.980 45 T CA -0.721 61.508 62.100 0.215 0.000 1.012 45 T CB 0.825 69.756 68.868 0.105 0.000 0.936 45 T HN 0.436 nan 8.240 nan 0.000 0.457 46 K N 2.569 122.753 120.400 -0.360 0.000 2.383 46 K HA 0.419 4.740 4.320 0.001 0.000 0.286 46 K C 0.687 176.956 176.600 -0.551 0.000 1.051 46 K CA -0.369 55.288 56.287 -1.050 0.000 0.974 46 K CB 0.133 32.013 32.500 -1.034 0.000 0.968 46 K HN 0.770 nan 8.250 nan 0.000 0.475 47 G N 2.884 111.357 108.800 -0.545 0.000 2.606 47 G HA2 0.213 4.173 3.960 0.001 0.000 0.262 47 G HA3 0.213 4.173 3.960 0.001 0.000 0.262 47 G C -0.792 173.948 174.900 -0.266 0.000 1.394 47 G CA -0.488 44.444 45.100 -0.280 0.000 1.044 47 G HN 0.599 nan 8.290 nan 0.000 0.553 48 E N -0.487 119.616 120.200 -0.161 0.000 2.242 48 E HA 0.434 4.785 4.350 0.001 0.000 0.275 48 E C 0.749 177.284 176.600 -0.108 0.000 1.002 48 E CA 0.180 56.506 56.400 -0.124 0.000 0.841 48 E CB 1.240 30.893 29.700 -0.078 0.000 1.109 48 E HN 1.079 nan 8.360 nan 0.000 0.394 49 G N 1.340 110.086 108.800 -0.090 0.000 2.249 49 G HA2 -0.250 3.710 3.960 0.001 0.000 0.273 49 G HA3 -0.250 3.710 3.960 0.001 0.000 0.273 49 G C 0.903 175.769 174.900 -0.057 0.000 1.036 49 G CA 0.805 45.868 45.100 -0.063 0.000 0.824 49 G HN 1.132 nan 8.290 nan 0.000 0.504 50 G N -3.228 105.527 108.800 -0.075 0.000 2.175 50 G HA2 -0.031 3.930 3.960 0.001 0.000 0.244 50 G HA3 -0.031 3.930 3.960 0.001 0.000 0.244 50 G C 0.442 175.356 174.900 0.022 0.000 0.982 50 G CA 0.446 45.543 45.100 -0.006 0.000 0.641 50 G HN 1.639 nan 8.290 nan 0.000 0.527 51 V N 0.138 120.003 119.914 -0.082 0.000 2.546 51 V HA 0.659 4.780 4.120 0.001 0.000 0.284 51 V C 0.098 176.091 176.094 -0.167 0.000 1.050 51 V CA -0.187 62.097 62.300 -0.027 0.000 0.981 51 V CB 0.937 32.742 31.823 -0.031 0.000 0.990 51 V HN 0.277 nan 8.190 nan 0.000 0.474 52 W N 2.451 123.763 121.300 0.021 0.000 2.702 52 W HA 0.664 5.325 4.660 0.001 0.000 0.331 52 W C 0.204 176.768 176.519 0.074 0.000 1.049 52 W CA -0.445 56.939 57.345 0.065 0.000 1.230 52 W CB 2.072 31.594 29.460 0.105 0.000 1.408 52 W HN 0.667 nan 8.180 nan 0.000 0.492 53 T N -0.377 114.334 114.554 0.262 0.000 2.916 53 T HA 0.812 5.163 4.350 0.001 0.000 0.292 53 T C -1.594 173.270 174.700 0.273 0.000 1.064 53 T CA -0.739 61.466 62.100 0.176 0.000 1.011 53 T CB 2.214 71.158 68.868 0.127 0.000 1.152 53 T HN 0.233 nan 8.240 nan 0.000 0.510 54 F N 0.810 120.778 119.950 0.031 0.000 2.588 54 F HA 0.468 4.996 4.527 0.002 0.000 0.318 54 F C -1.664 174.189 175.800 0.087 0.000 1.155 54 F CA -0.799 57.240 58.000 0.064 0.000 0.967 54 F CB 1.764 40.783 39.000 0.033 0.000 1.236 54 F HN 0.637 nan 8.300 nan 0.000 0.455 55 D N 4.004 124.063 120.400 -0.569 0.000 2.308 55 D HA 0.332 4.973 4.640 0.001 0.000 0.242 55 D C -1.056 174.931 176.300 -0.521 0.000 1.059 55 D CA -0.056 53.768 54.000 -0.294 0.000 0.830 55 D CB 2.251 42.975 40.800 -0.127 0.000 1.161 55 D HN 0.416 nan 8.370 nan 0.000 0.494 56 S N 0.974 116.592 115.700 -0.136 0.000 2.568 56 S HA 0.195 4.666 4.470 0.001 0.000 0.293 56 S C 0.704 175.327 174.600 0.038 0.000 1.089 56 S CA -0.483 57.719 58.200 0.003 0.000 0.945 56 S CB 2.177 65.536 63.200 0.265 0.000 1.077 56 S HN 0.351 nan 8.310 nan 0.000 0.485 57 E N 1.716 121.943 120.200 0.046 0.000 2.250 57 E HA 0.182 4.533 4.350 0.001 0.000 0.192 57 E C -0.052 176.583 176.600 0.058 0.000 0.986 57 E CA 0.942 57.366 56.400 0.040 0.000 0.849 57 E CB 0.245 29.962 29.700 0.028 0.000 0.797 57 E HN 0.689 nan 8.360 nan 0.000 0.482 58 E N 0.014 120.262 120.200 0.081 0.000 2.243 58 E HA 0.356 4.707 4.350 0.001 0.000 0.260 58 E C -2.492 174.172 176.600 0.107 0.000 0.985 58 E CA -2.554 53.894 56.400 0.080 0.000 0.858 58 E CB 1.194 30.938 29.700 0.073 0.000 1.210 58 E HN -0.046 nan 8.360 nan 0.000 0.411 59 P HA 0.019 nan 4.420 nan 0.000 0.268 59 P C -0.916 176.475 177.300 0.152 0.000 1.205 59 P CA 0.215 63.385 63.100 0.117 0.000 0.771 59 P CB 0.410 32.160 31.700 0.084 0.000 0.858 60 L N 3.095 124.447 121.223 0.215 0.000 2.292 60 L HA 0.280 4.621 4.340 0.001 0.000 0.284 60 L C 0.770 177.790 176.870 0.250 0.000 1.065 60 L CA -0.247 54.773 54.840 0.300 0.000 0.806 60 L CB 0.609 42.927 42.059 0.432 0.000 1.175 60 L HN 0.258 nan 8.230 nan 0.000 0.431 61 Q N 2.337 122.202 119.800 0.107 0.000 2.348 61 Q HA 0.408 4.749 4.340 0.001 0.000 0.265 61 Q C -0.130 175.597 176.000 -0.456 0.000 0.998 61 Q CA -0.316 55.437 55.803 -0.084 0.000 0.831 61 Q CB 2.231 30.948 28.738 -0.035 0.000 1.251 61 Q HN 0.821 nan 8.270 nan 0.000 0.456 62 G N 3.480 111.839 108.800 -0.736 0.000 2.535 62 G HA2 0.533 4.494 3.960 0.001 0.000 0.303 62 G HA3 0.533 4.494 3.960 0.001 0.000 0.303 62 G C -2.448 172.086 174.900 -0.611 0.000 1.237 62 G CA -1.013 43.379 45.100 -1.180 0.000 0.986 62 G HN 0.370 nan 8.290 nan 0.000 0.494 63 P HA 0.207 nan 4.420 nan 0.000 0.270 63 P C -1.049 175.946 177.300 -0.509 0.000 1.223 63 P CA -0.037 62.802 63.100 -0.435 0.000 0.785 63 P CB 0.616 32.192 31.700 -0.207 0.000 0.923 64 F N 0.680 120.599 119.950 -0.051 0.000 2.422 64 F HA 0.361 4.888 4.527 0.001 0.000 0.333 64 F C 1.106 176.816 175.800 -0.150 0.000 1.095 64 F CA -0.278 57.625 58.000 -0.161 0.000 1.038 64 F CB 0.806 39.684 39.000 -0.203 0.000 1.156 64 F HN 0.116 nan 8.300 nan 0.000 0.483 65 N N 2.372 121.018 118.700 -0.091 0.000 2.314 65 N HA 0.492 5.233 4.740 0.001 0.000 0.304 65 N C -1.545 173.975 175.510 0.018 0.000 1.073 65 N CA -0.419 52.669 53.050 0.064 0.000 0.822 65 N CB 2.121 40.628 38.487 0.033 0.000 1.280 65 N HN 0.311 nan 8.380 nan 0.000 0.489 66 F N 0.362 120.504 119.950 0.321 0.000 2.551 66 F HA 0.490 5.018 4.527 0.002 0.000 0.316 66 F C 0.504 176.372 175.800 0.114 0.000 1.089 66 F CA -0.868 57.319 58.000 0.311 0.000 0.915 66 F CB 2.136 41.282 39.000 0.243 0.000 1.186 66 F HN 0.177 nan 8.300 nan 0.000 0.456 67 R N 3.292 123.781 120.500 -0.019 0.000 2.575 67 R HA 0.700 5.041 4.340 0.001 0.000 0.293 67 R C -1.890 174.297 176.300 -0.188 0.000 0.983 67 R CA -0.500 55.276 56.100 -0.540 0.000 0.887 67 R CB 1.362 30.743 30.300 -1.532 0.000 1.184 67 R HN 0.606 nan 8.270 nan 0.000 0.445 68 F N 1.968 121.825 119.950 -0.155 0.000 2.664 68 F HA 0.696 5.224 4.527 0.001 0.000 0.317 68 F C -2.041 173.657 175.800 -0.169 0.000 1.108 68 F CA -1.425 56.478 58.000 -0.162 0.000 0.957 68 F CB 1.152 40.080 39.000 -0.120 0.000 1.365 68 F HN 0.216 nan 8.300 nan 0.000 0.475 69 L N 1.616 122.947 121.223 0.178 0.000 2.409 69 L HA 0.662 5.003 4.340 0.001 0.000 0.272 69 L C -0.040 176.864 176.870 0.057 0.000 0.980 69 L CA -0.361 54.522 54.840 0.071 0.000 0.826 69 L CB 2.418 44.470 42.059 -0.012 0.000 1.268 69 L HN 1.006 nan 8.230 nan 0.000 0.407 70 T N -2.341 112.217 114.554 0.008 0.000 2.944 70 T HA 0.364 4.715 4.350 0.001 0.000 0.284 70 T C 0.772 175.439 174.700 -0.055 0.000 1.010 70 T CA -0.662 61.383 62.100 -0.092 0.000 1.025 70 T CB 1.332 70.048 68.868 -0.254 0.000 1.079 70 T HN 0.640 nan 8.240 nan 0.000 0.516 71 E N 0.205 120.378 120.200 -0.045 0.000 2.204 71 E HA -0.091 4.259 4.350 0.001 0.000 0.195 71 E C 1.556 178.142 176.600 -0.022 0.000 0.990 71 E CA 0.890 57.281 56.400 -0.016 0.000 0.821 71 E CB 0.005 29.705 29.700 0.000 0.000 0.750 71 E HN 0.621 nan 8.360 nan 0.000 0.477 72 K N -0.728 119.647 120.400 -0.041 0.000 2.444 72 K HA 0.092 4.413 4.320 0.001 0.000 0.193 72 K C 0.866 177.448 176.600 -0.029 0.000 1.024 72 K CA 0.469 56.739 56.287 -0.027 0.000 1.077 72 K CB 0.913 33.402 32.500 -0.018 0.000 0.833 72 K HN 0.197 nan 8.250 nan 0.000 0.517 73 G N 0.707 109.483 108.800 -0.040 0.000 2.168 73 G HA2 -0.180 3.781 3.960 0.001 0.000 0.197 73 G HA3 -0.180 3.781 3.960 0.001 0.000 0.197 73 G C 0.037 174.911 174.900 -0.045 0.000 0.997 73 G CA -0.576 44.503 45.100 -0.034 0.000 0.658 73 G HN 0.016 nan 8.290 nan 0.000 0.513 74 M N 0.263 119.822 119.600 -0.068 0.000 2.235 74 M HA 0.600 5.081 4.480 0.001 0.000 0.351 74 M C 0.200 176.466 176.300 -0.056 0.000 1.178 74 M CA -0.252 55.010 55.300 -0.062 0.000 1.143 74 M CB 1.391 33.927 32.600 -0.107 0.000 1.530 74 M HN 0.262 nan 8.290 nan 0.000 0.461 75 K N 3.360 123.698 120.400 -0.105 0.000 2.471 75 K HA 0.524 4.845 4.320 0.001 0.000 0.252 75 K C -1.580 174.823 176.600 -0.327 0.000 0.938 75 K CA -0.384 55.784 56.287 -0.199 0.000 0.796 75 K CB 1.191 33.591 32.500 -0.166 0.000 1.161 75 K HN 0.631 nan 8.250 nan 0.000 0.425 76 N N 1.925 120.259 118.700 -0.610 0.000 2.494 76 N HA 0.447 5.188 4.740 0.001 0.000 0.270 76 N C -1.728 173.308 175.510 -0.789 0.000 1.285 76 N CA -0.604 52.033 53.050 -0.688 0.000 0.812 76 N CB 2.269 40.320 38.487 -0.728 0.000 1.557 76 N HN 0.231 nan 8.380 nan 0.000 0.487 77 V N 1.706 121.216 119.914 -0.673 0.000 2.487 77 V HA 0.556 4.677 4.120 0.001 0.000 0.298 77 V C -1.205 174.598 176.094 -0.486 0.000 1.028 77 V CA -0.515 61.502 62.300 -0.471 0.000 0.860 77 V CB 0.995 32.643 31.823 -0.291 0.000 0.991 77 V HN 0.493 nan 8.190 nan 0.000 0.427 78 F N 2.468 122.441 119.950 0.039 0.000 2.445 78 F HA 0.496 5.024 4.527 0.001 0.000 0.348 78 F C 0.247 176.124 175.800 0.129 0.000 1.125 78 F CA -0.746 57.310 58.000 0.094 0.000 0.983 78 F CB 1.473 40.549 39.000 0.127 0.000 1.198 78 F HN 0.401 nan 8.300 nan 0.000 0.436 79 D N 2.974 123.514 120.400 0.234 0.000 2.255 79 D HA 0.153 4.794 4.640 0.001 0.000 0.249 79 D C -0.077 176.307 176.300 0.140 0.000 1.078 79 D CA 0.154 54.258 54.000 0.172 0.000 0.896 79 D CB 0.903 41.767 40.800 0.107 0.000 1.194 79 D HN 0.489 nan 8.370 nan 0.000 0.429 80 D N 0.814 121.272 120.400 0.097 0.000 2.702 80 D HA -0.148 4.493 4.640 0.001 0.000 0.233 80 D C 1.427 177.759 176.300 0.053 0.000 1.164 80 D CA 0.433 54.464 54.000 0.052 0.000 0.638 80 D CB -1.090 39.726 40.800 0.027 0.000 1.041 80 D HN 0.196 nan 8.370 nan 0.000 0.422 81 V N -2.927 117.029 119.914 0.070 0.000 2.453 81 V HA -0.083 4.038 4.120 0.001 0.000 0.247 81 V C 1.348 177.383 176.094 -0.097 0.000 1.048 81 V CA 0.684 62.972 62.300 -0.020 0.000 1.049 81 V CB 0.042 31.701 31.823 -0.273 0.000 0.672 81 V HN 0.165 nan 8.190 nan 0.000 0.457 82 V N 2.973 122.874 119.914 -0.022 0.000 2.384 82 V HA 0.442 4.563 4.120 0.001 0.000 0.287 82 V C -2.400 173.672 176.094 -0.038 0.000 1.020 82 V CA -1.830 60.360 62.300 -0.183 0.000 0.850 82 V CB 1.607 33.476 31.823 0.078 0.000 0.987 82 V HN 0.290 nan 8.190 nan 0.000 0.436 83 P HA 0.193 nan 4.420 nan 0.000 0.274 83 P C 0.808 178.132 177.300 0.040 0.000 1.246 83 P CA -0.294 62.772 63.100 -0.057 0.000 0.795 83 P CB 1.026 32.705 31.700 -0.036 0.000 1.006 84 E N 0.896 121.042 120.200 -0.090 0.000 2.038 84 E HA -0.184 4.167 4.350 0.001 0.000 0.195 84 E C 0.012 176.570 176.600 -0.069 0.000 1.000 84 E CA 1.213 57.544 56.400 -0.115 0.000 0.803 84 E CB -0.001 29.588 29.700 -0.185 0.000 0.750 84 E HN 0.191 nan 8.360 nan 0.000 0.448 85 K N 1.660 122.012 120.400 -0.080 0.000 2.229 85 K HA 0.130 4.451 4.320 0.001 0.000 0.247 85 K C -0.795 175.783 176.600 -0.036 0.000 1.117 85 K CA -0.254 55.955 56.287 -0.131 0.000 1.036 85 K CB 0.002 32.460 32.500 -0.069 0.000 1.654 85 K HN 0.194 nan 8.250 nan 0.000 0.405 86 Y N -1.077 119.288 120.300 0.108 0.000 2.392 86 Y HA 0.610 5.161 4.550 0.002 0.000 0.323 86 Y C 0.641 176.663 175.900 0.204 0.000 1.291 86 Y CA -1.323 56.883 58.100 0.178 0.000 1.345 86 Y CB 0.387 38.926 38.460 0.133 0.000 1.320 86 Y HN 0.201 nan 8.280 nan 0.000 0.518 87 T N 0.855 115.733 114.554 0.540 0.000 2.807 87 T HA 0.534 4.885 4.350 0.001 0.000 0.279 87 T C -0.682 174.232 174.700 0.356 0.000 0.993 87 T CA -0.718 61.587 62.100 0.341 0.000 0.970 87 T CB 0.340 69.322 68.868 0.190 0.000 0.950 87 T HN 0.586 nan 8.240 nan 0.000 0.441 88 I N 4.339 125.082 120.570 0.288 0.000 2.683 88 I HA 0.357 4.528 4.170 0.001 0.000 0.286 88 I C 1.683 177.876 176.117 0.128 0.000 1.175 88 I CA 1.825 63.251 61.300 0.209 0.000 1.429 88 I CB 0.536 38.638 38.000 0.171 0.000 1.371 88 I HN 1.126 nan 8.210 nan 0.000 0.569 89 G N 4.024 112.880 108.800 0.093 0.000 2.225 89 G HA2 -0.188 3.773 3.960 0.001 0.000 0.254 89 G HA3 -0.188 3.773 3.960 0.001 0.000 0.254 89 G C 0.421 175.325 174.900 0.006 0.000 0.988 89 G CA -0.007 45.120 45.100 0.044 0.000 0.625 89 G HN 1.044 nan 8.290 nan 0.000 0.527 90 A N 0.098 122.920 122.820 0.003 0.000 2.340 90 A HA 0.735 5.055 4.320 0.001 0.000 0.268 90 A C 0.491 177.921 177.584 -0.256 0.000 1.100 90 A CA 0.928 52.874 52.037 -0.153 0.000 0.803 90 A CB 0.642 19.509 19.000 -0.223 0.000 1.043 90 A HN 0.675 nan 8.150 nan 0.000 0.488 91 T N 1.849 116.209 114.554 -0.324 0.000 2.795 91 T HA 0.541 4.892 4.350 0.001 0.000 0.282 91 T C -1.166 173.296 174.700 -0.397 0.000 0.980 91 T CA 0.398 62.358 62.100 -0.234 0.000 1.012 91 T CB 0.186 68.977 68.868 -0.129 0.000 0.936 91 T HN 0.395 nan 8.240 nan 0.000 0.457 92 Y N 1.002 121.336 120.300 0.057 0.000 2.429 92 Y HA 0.665 5.216 4.550 0.001 0.000 0.342 92 Y C 0.194 176.149 175.900 0.093 0.000 1.004 92 Y CA -1.031 57.111 58.100 0.069 0.000 1.075 92 Y CB 1.800 40.303 38.460 0.072 0.000 1.214 92 Y HN 0.785 nan 8.280 nan 0.000 0.455 93 A N 3.733 126.671 122.820 0.196 0.000 2.515 93 A HA 0.803 5.124 4.320 0.001 0.000 0.298 93 A C -2.563 175.068 177.584 0.079 0.000 1.059 93 A CA -1.547 50.554 52.037 0.107 0.000 0.698 93 A CB 0.914 19.928 19.000 0.024 0.000 1.289 93 A HN 0.542 nan 8.150 nan 0.000 0.404 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.148 63.100 0.080 0.000 0.800 94 P CB 0.000 31.770 31.700 0.117 0.000 0.726