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 3lo3_1_G DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.020 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N 0.771 119.485 118.700 0.022 0.000 2.459 0 N HA 0.664 5.404 4.740 -0.000 0.000 0.288 0 N C -0.559 174.968 175.510 0.030 0.000 1.186 0 N CA -0.793 52.270 53.050 0.022 0.000 0.917 0 N CB 1.489 39.986 38.487 0.017 0.000 1.219 0 N HN 0.586 nan 8.380 nan 0.000 0.525 1 A N 0.797 123.634 122.820 0.029 0.000 3.078 1 A HA 0.310 4.630 4.320 -0.000 0.000 0.279 1 A C 0.495 178.094 177.584 0.024 0.000 1.594 1 A CA -0.653 51.408 52.037 0.039 0.000 1.301 1 A CB -1.719 17.304 19.000 0.038 0.000 1.162 1 A HN 0.772 nan 8.150 nan 0.000 0.585 2 T N -0.568 113.990 114.554 0.006 0.000 2.908 2 T HA 0.444 4.794 4.350 -0.000 0.000 0.325 2 T C 0.381 174.979 174.700 -0.170 0.000 1.092 2 T CA 0.238 62.279 62.100 -0.098 0.000 1.125 2 T CB 0.931 69.703 68.868 -0.159 0.000 1.016 2 T HN 1.192 nan 8.240 nan 0.000 0.550 3 A N 1.538 124.188 122.820 -0.282 0.000 2.387 3 A HA 0.792 5.112 4.320 -0.000 0.000 0.303 3 A C -1.491 175.845 177.584 -0.414 0.000 1.145 3 A CA -1.168 50.755 52.037 -0.190 0.000 0.801 3 A CB 1.157 20.158 19.000 0.001 0.000 1.342 3 A HN 0.865 nan 8.150 nan 0.000 0.440 4 Y N -0.737 119.670 120.300 0.177 0.000 2.470 4 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 4 Y C -0.378 175.632 175.900 0.184 0.000 1.021 4 Y CA -0.426 57.785 58.100 0.185 0.000 1.025 4 Y CB 1.991 40.507 38.460 0.094 0.000 1.266 4 Y HN 0.510 nan 8.280 nan 0.000 0.448 5 I N 4.488 125.282 120.570 0.374 0.000 2.404 5 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 5 I C -0.759 175.482 176.117 0.206 0.000 0.992 5 I CA -0.631 60.849 61.300 0.300 0.000 1.149 5 I CB 1.488 39.740 38.000 0.420 0.000 1.315 5 I HN 0.468 nan 8.210 nan 0.000 0.446 6 I N 6.809 127.452 120.570 0.121 0.000 2.378 6 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 6 I C -0.554 175.502 176.117 -0.103 0.000 0.992 6 I CA -0.813 60.500 61.300 0.023 0.000 1.154 6 I CB 2.056 40.073 38.000 0.029 0.000 1.315 6 I HN 0.244 nan 8.210 nan 0.000 0.448 7 V N 5.691 125.469 119.914 -0.227 0.000 2.555 7 V HA 0.871 4.990 4.120 -0.000 0.000 0.302 7 V C -0.147 175.812 176.094 -0.225 0.000 1.038 7 V CA -0.112 61.899 62.300 -0.481 0.000 0.887 7 V CB 1.695 32.901 31.823 -1.028 0.000 0.991 7 V HN 0.803 nan 8.190 nan 0.000 0.434 8 G N 7.459 116.126 108.800 -0.222 0.000 2.417 8 G HA2 0.666 4.626 3.960 -0.000 0.000 0.320 8 G HA3 0.666 4.626 3.960 -0.000 0.000 0.320 8 G C -1.045 173.499 174.900 -0.593 0.000 1.204 8 G CA -0.523 44.503 45.100 -0.123 0.000 0.923 8 G HN 1.223 nan 8.290 nan 0.000 0.466 9 L N 0.103 121.148 121.223 -0.296 0.000 2.393 9 L HA 0.906 5.246 4.340 -0.000 0.000 0.260 9 L C -1.108 175.802 176.870 0.067 0.000 1.002 9 L CA -0.848 53.864 54.840 -0.213 0.000 0.818 9 L CB 1.375 43.403 42.059 -0.052 0.000 1.369 9 L HN 0.313 nan 8.230 nan 0.000 0.412 10 T N 2.024 116.671 114.554 0.155 0.000 2.890 10 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 10 T C -2.656 172.099 174.700 0.093 0.000 0.993 10 T CA -0.899 61.295 62.100 0.158 0.000 0.979 10 T CB 1.621 70.600 68.868 0.185 0.000 0.967 10 T HN 0.499 nan 8.240 nan 0.000 0.441 11 P HA 0.169 nan 4.420 nan 0.000 0.262 11 P C 0.372 177.699 177.300 0.045 0.000 1.182 11 P CA 0.026 63.161 63.100 0.059 0.000 0.761 11 P CB 0.975 32.709 31.700 0.057 0.000 0.795 12 K N 1.372 121.793 120.400 0.036 0.000 2.446 12 K HA 0.097 4.417 4.320 -0.000 0.000 0.238 12 K C 0.011 176.624 176.600 0.021 0.000 1.193 12 K CA 0.046 56.347 56.287 0.024 0.000 0.782 12 K CB -0.047 32.462 32.500 0.015 0.000 1.506 12 K HN 0.298 nan 8.250 nan 0.000 0.417 13 D N 0.968 121.378 120.400 0.018 0.000 2.456 13 D HA 0.289 4.929 4.640 -0.000 0.000 0.219 13 D C 0.568 176.886 176.300 0.029 0.000 1.126 13 D CA -0.148 53.862 54.000 0.018 0.000 0.890 13 D CB 1.270 42.076 40.800 0.009 0.000 1.025 13 D HN 0.341 nan 8.370 nan 0.000 0.511 14 A N 4.614 127.453 122.820 0.031 0.000 1.929 14 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 14 A C 1.947 179.557 177.584 0.042 0.000 1.211 14 A CA 2.138 54.198 52.037 0.039 0.000 0.657 14 A CB -0.513 18.506 19.000 0.032 0.000 0.827 14 A HN 0.746 nan 8.150 nan 0.000 0.462 15 E N -0.761 119.459 120.200 0.034 0.000 2.015 15 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 15 E C 1.905 178.531 176.600 0.044 0.000 0.991 15 E CA 1.474 57.894 56.400 0.034 0.000 0.802 15 E CB -0.485 29.230 29.700 0.024 0.000 0.759 15 E HN 0.332 nan 8.360 nan 0.000 0.447 16 K N 0.767 121.189 120.400 0.037 0.000 2.089 16 K HA -0.136 4.183 4.320 -0.000 0.000 0.210 16 K C 2.121 178.770 176.600 0.081 0.000 1.048 16 K CA 1.008 57.320 56.287 0.041 0.000 0.926 16 K CB -0.702 31.807 32.500 0.015 0.000 0.714 16 K HN 0.179 nan 8.250 nan 0.000 0.448 17 L N 1.036 122.310 121.223 0.086 0.000 1.994 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 17 L C 2.398 179.381 176.870 0.188 0.000 1.071 17 L CA 1.871 56.799 54.840 0.148 0.000 0.745 17 L CB -0.801 41.326 42.059 0.114 0.000 0.892 17 L HN 0.376 nan 8.230 nan 0.000 0.431 18 Q N -0.793 119.076 119.800 0.116 0.000 2.062 18 Q HA -0.321 4.019 4.340 -0.000 0.000 0.209 18 Q C 2.084 178.135 176.000 0.086 0.000 0.996 18 Q CA 2.641 58.497 55.803 0.088 0.000 0.859 18 Q CB -0.240 28.533 28.738 0.058 0.000 0.920 18 Q HN 0.711 nan 8.270 nan 0.000 0.415 19 Q N -0.993 118.861 119.800 0.089 0.000 2.170 19 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 19 Q C 1.859 177.926 176.000 0.111 0.000 0.976 19 Q CA 1.379 57.228 55.803 0.077 0.000 0.858 19 Q CB -0.354 28.422 28.738 0.062 0.000 0.907 19 Q HN 0.499 nan 8.270 nan 0.000 0.433 20 Y N 1.488 121.802 120.300 0.024 0.000 2.114 20 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 20 Y C 2.283 178.226 175.900 0.072 0.000 1.143 20 Y CA 1.693 59.815 58.100 0.036 0.000 1.135 20 Y CB -0.864 37.622 38.460 0.042 0.000 0.980 20 Y HN 0.035 nan 8.280 nan 0.000 0.499 21 G N 0.276 109.032 108.800 -0.073 0.000 2.545 21 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 21 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 21 G C 1.823 176.652 174.900 -0.119 0.000 1.218 21 G CA 1.541 46.549 45.100 -0.152 0.000 0.787 21 G HN 0.672 nan 8.290 nan 0.000 0.571 22 A N -0.238 122.558 122.820 -0.040 0.000 2.255 22 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 22 A C 2.320 179.890 177.584 -0.024 0.000 1.175 22 A CA 1.646 53.670 52.037 -0.021 0.000 0.682 22 A CB -0.234 18.768 19.000 0.002 0.000 0.784 22 A HN 0.438 nan 8.150 nan 0.000 0.482 23 R N -2.087 118.384 120.500 -0.049 0.000 2.394 23 R HA 0.120 4.460 4.340 -0.000 0.000 0.220 23 R C 1.792 178.094 176.300 0.002 0.000 0.887 23 R CA 0.857 56.948 56.100 -0.016 0.000 1.034 23 R CB -0.130 30.171 30.300 0.003 0.000 1.179 23 R HN 0.418 nan 8.270 nan 0.000 0.561 24 V N 0.951 120.826 119.914 -0.065 0.000 2.488 24 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 24 V C 2.152 178.320 176.094 0.124 0.000 1.046 24 V CA 1.965 64.305 62.300 0.066 0.000 1.053 24 V CB -0.119 31.678 31.823 -0.043 0.000 0.679 24 V HN 0.238 nan 8.190 nan 0.000 0.458 25 A N 0.586 123.422 122.820 0.026 0.000 1.927 25 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 25 A C 2.438 180.051 177.584 0.048 0.000 1.185 25 A CA 2.825 54.868 52.037 0.009 0.000 0.639 25 A CB -1.244 17.745 19.000 -0.019 0.000 0.820 25 A HN 0.720 nan 8.150 nan 0.000 0.451 26 S N -0.139 115.601 115.700 0.067 0.000 2.392 26 S HA -0.232 4.237 4.470 -0.000 0.000 0.232 26 S C 2.095 176.789 174.600 0.157 0.000 1.041 26 S CA 2.127 60.379 58.200 0.086 0.000 1.026 26 S CB -1.051 62.194 63.200 0.075 0.000 0.845 26 S HN 0.935 nan 8.310 nan 0.000 0.465 27 T N 1.394 116.102 114.554 0.256 0.000 2.812 27 T HA 0.117 4.467 4.350 -0.000 0.000 0.264 27 T C 1.800 176.814 174.700 0.525 0.000 1.042 27 T CA 0.716 63.083 62.100 0.445 0.000 1.140 27 T CB -0.753 68.496 68.868 0.634 0.000 0.870 27 T HN 0.286 nan 8.240 nan 0.000 0.445 28 L N 1.617 123.004 121.223 0.274 0.000 1.990 28 L HA -0.111 4.228 4.340 -0.000 0.000 0.213 28 L C 3.401 180.332 176.870 0.101 0.000 1.072 28 L CA 1.571 56.393 54.840 -0.030 0.000 0.755 28 L CB -1.161 40.724 42.059 -0.291 0.000 0.889 28 L HN 0.380 nan 8.230 nan 0.000 0.432 29 A N 0.346 123.202 122.820 0.059 0.000 1.940 29 A HA -0.362 3.958 4.320 -0.000 0.000 0.221 29 A C 2.325 179.938 177.584 0.049 0.000 1.190 29 A CA 2.619 54.673 52.037 0.030 0.000 0.647 29 A CB -0.642 18.369 19.000 0.018 0.000 0.821 29 A HN 0.408 nan 8.150 nan 0.000 0.457 30 K N -1.225 119.221 120.400 0.078 0.000 1.991 30 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 30 K C 1.250 177.776 176.600 -0.123 0.000 1.049 30 K CA 1.927 58.165 56.287 -0.083 0.000 0.932 30 K CB -0.446 31.915 32.500 -0.232 0.000 0.717 30 K HN 0.542 nan 8.250 nan 0.000 0.441 31 Y N 1.143 121.556 120.300 0.188 0.000 2.465 31 Y HA 0.195 4.745 4.550 -0.000 0.000 0.311 31 Y C 0.146 176.172 175.900 0.210 0.000 1.204 31 Y CA 0.182 58.419 58.100 0.228 0.000 1.272 31 Y CB -0.055 38.619 38.460 0.357 0.000 1.083 31 Y HN -0.017 nan 8.280 nan 0.000 0.508 32 S N 0.237 116.044 115.700 0.178 0.000 3.631 32 S HA -0.161 4.309 4.470 -0.000 0.000 0.366 32 S C 0.742 175.311 174.600 -0.052 0.000 0.993 32 S CA 0.275 58.511 58.200 0.060 0.000 1.167 32 S CB -1.371 61.863 63.200 0.057 0.000 0.909 32 S HN 0.785 nan 8.310 nan 0.000 0.478 33 G N 0.338 109.022 108.800 -0.193 0.000 2.400 33 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 33 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 33 G C -0.414 174.129 174.900 -0.595 0.000 1.154 33 G CA -0.533 44.086 45.100 -0.803 0.000 0.852 33 G HN 0.429 nan 8.290 nan 0.000 0.511 34 E N 0.053 119.846 120.200 -0.677 0.000 2.367 34 E HA 0.331 4.680 4.350 -0.000 0.000 0.273 34 E C -1.131 175.246 176.600 -0.372 0.000 0.903 34 E CA -0.896 55.264 56.400 -0.401 0.000 0.764 34 E CB 2.899 32.444 29.700 -0.260 0.000 1.252 34 E HN 0.225 nan 8.360 nan 0.000 0.446 35 V N 3.545 123.316 119.914 -0.238 0.000 2.387 35 V HA -0.017 4.103 4.120 -0.000 0.000 0.260 35 V C 0.983 177.014 176.094 -0.105 0.000 1.054 35 V CA 0.163 62.366 62.300 -0.162 0.000 0.967 35 V CB 0.531 32.288 31.823 -0.110 0.000 1.036 35 V HN 0.680 nan 8.190 nan 0.000 0.481 36 L N 6.372 127.550 121.223 -0.075 0.000 2.005 36 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 36 L C 0.631 177.483 176.870 -0.029 0.000 1.072 36 L CA 1.903 56.726 54.840 -0.028 0.000 0.744 36 L CB 0.220 42.298 42.059 0.031 0.000 0.895 36 L HN 0.546 nan 8.230 nan 0.000 0.433 37 V N -2.236 117.661 119.914 -0.029 0.000 3.087 37 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 37 V C -0.867 175.213 176.094 -0.024 0.000 1.187 37 V CA -1.306 60.978 62.300 -0.027 0.000 0.999 37 V CB 2.075 33.880 31.823 -0.030 0.000 1.049 37 V HN 0.029 nan 8.190 nan 0.000 0.431 38 K N 1.029 121.419 120.400 -0.017 0.000 2.375 38 K HA 0.908 5.228 4.320 -0.000 0.000 0.249 38 K C -0.317 176.281 176.600 -0.004 0.000 0.942 38 K CA -0.669 55.615 56.287 -0.006 0.000 0.806 38 K CB 2.640 35.141 32.500 0.002 0.000 1.227 38 K HN 1.217 nan 8.250 nan 0.000 0.430 39 G N 0.157 108.960 108.800 0.004 0.000 2.556 39 G HA2 0.226 4.186 3.960 -0.000 0.000 0.294 39 G HA3 0.226 4.186 3.960 -0.000 0.000 0.294 39 G C -1.344 173.567 174.900 0.019 0.000 1.516 39 G CA -0.621 44.482 45.100 0.006 0.000 0.824 39 G HN 0.378 nan 8.290 nan 0.000 0.535 40 S N -1.446 114.269 115.700 0.025 0.000 2.600 40 S HA 0.560 5.030 4.470 -0.000 0.000 0.265 40 S C 0.419 175.038 174.600 0.032 0.000 1.325 40 S CA -0.342 57.882 58.200 0.041 0.000 1.002 40 S CB 1.048 64.272 63.200 0.039 0.000 0.921 40 S HN 0.707 nan 8.310 nan 0.000 0.554 41 V N 2.748 122.694 119.914 0.054 0.000 2.427 41 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 41 V C 0.142 176.252 176.094 0.027 0.000 1.034 41 V CA -0.463 61.856 62.300 0.032 0.000 0.893 41 V CB 1.447 33.322 31.823 0.088 0.000 0.982 41 V HN 0.857 nan 8.190 nan 0.000 0.452 42 E N 3.024 123.223 120.200 -0.002 0.000 2.166 42 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 42 E C -0.836 175.760 176.600 -0.006 0.000 0.941 42 E CA -0.847 55.555 56.400 0.004 0.000 0.784 42 E CB 1.471 31.171 29.700 0.000 0.000 1.115 42 E HN 0.614 nan 8.360 nan 0.000 0.399 43 Q N 4.126 123.935 119.800 0.015 0.000 2.337 43 Q HA 0.184 4.524 4.340 -0.000 0.000 0.255 43 Q C 0.088 176.101 176.000 0.021 0.000 0.997 43 Q CA 0.253 56.066 55.803 0.015 0.000 0.925 43 Q CB 0.946 29.708 28.738 0.040 0.000 1.212 43 Q HN 0.760 nan 8.270 nan 0.000 0.436 44 L N 2.560 123.795 121.223 0.021 0.000 2.307 44 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 44 L C 0.049 176.995 176.870 0.125 0.000 1.099 44 L CA 0.298 55.168 54.840 0.050 0.000 0.816 44 L CB 0.181 42.259 42.059 0.032 0.000 0.952 44 L HN 0.715 nan 8.230 nan 0.000 0.455 45 H N -1.226 117.842 119.070 -0.004 0.000 3.151 45 H HA 0.479 5.035 4.556 -0.000 0.000 0.333 45 H C -0.292 175.047 175.328 0.018 0.000 1.093 45 H CA -0.153 55.898 56.048 0.005 0.000 1.342 45 H CB 0.752 30.513 29.762 -0.001 0.000 1.983 45 H HN 0.139 nan 8.280 nan 0.000 0.503 46 G N 3.155 111.639 108.800 -0.527 0.000 2.587 46 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.212 46 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.212 46 G C -1.453 173.353 174.900 -0.156 0.000 1.327 46 G CA -0.393 44.411 45.100 -0.493 0.000 0.898 46 G HN 0.603 nan 8.290 nan 0.000 0.551 47 K N -0.500 119.847 120.400 -0.088 0.000 2.345 47 K HA 0.709 5.029 4.320 -0.000 0.000 0.255 47 K C -1.522 175.138 176.600 0.101 0.000 0.934 47 K CA -0.550 55.738 56.287 0.002 0.000 0.801 47 K CB 1.851 34.336 32.500 -0.024 0.000 1.137 47 K HN 0.793 nan 8.250 nan 0.000 0.424 48 F N 2.283 122.201 119.950 -0.053 0.000 2.585 48 F HA 0.194 4.721 4.527 -0.000 0.000 0.319 48 F C 0.894 176.668 175.800 -0.043 0.000 1.165 48 F CA -0.611 57.372 58.000 -0.029 0.000 0.949 48 F CB 1.347 40.344 39.000 -0.006 0.000 1.218 48 F HN 0.614 nan 8.300 nan 0.000 0.453 49 E N 3.080 122.853 120.200 -0.712 0.000 2.285 49 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 49 E C -0.017 176.168 176.600 -0.692 0.000 0.997 49 E CA 0.624 56.655 56.400 -0.616 0.000 0.845 49 E CB -0.036 29.284 29.700 -0.632 0.000 0.782 49 E HN 0.504 nan 8.360 nan 0.000 0.491 50 H N 0.336 118.938 119.070 -0.780 0.000 2.523 50 H HA 0.262 4.818 4.556 -0.000 0.000 0.345 50 H C 0.527 175.844 175.328 -0.017 0.000 1.261 50 H CA -0.501 55.334 56.048 -0.356 0.000 1.343 50 H CB 1.548 31.108 29.762 -0.337 0.000 1.650 50 H HN -0.142 nan 8.280 nan 0.000 0.591 51 K N 0.065 120.586 120.400 0.203 0.000 2.166 51 K HA 0.247 4.567 4.320 -0.000 0.000 0.201 51 K C 0.113 176.839 176.600 0.209 0.000 1.052 51 K CA 0.684 57.074 56.287 0.172 0.000 0.969 51 K CB 0.634 33.201 32.500 0.112 0.000 0.761 51 K HN 0.594 nan 8.250 nan 0.000 0.459 52 A N -0.440 122.515 122.820 0.224 0.000 2.594 52 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 52 A C -1.491 176.188 177.584 0.158 0.000 1.105 52 A CA -0.814 51.320 52.037 0.162 0.000 0.694 52 A CB 1.372 20.429 19.000 0.096 0.000 1.291 52 A HN -0.039 nan 8.150 nan 0.000 0.410 53 Q N 0.086 119.932 119.800 0.075 0.000 2.377 53 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 53 Q C -1.309 174.687 176.000 -0.007 0.000 1.077 53 Q CA -0.675 55.145 55.803 0.027 0.000 0.820 53 Q CB 2.422 31.134 28.738 -0.042 0.000 1.347 53 Q HN 0.543 nan 8.270 nan 0.000 0.444 54 V N 2.409 122.303 119.914 -0.033 0.000 2.735 54 V HA 0.552 4.672 4.120 -0.000 0.000 0.310 54 V C -0.390 175.683 176.094 -0.036 0.000 1.061 54 V CA -0.713 61.568 62.300 -0.031 0.000 0.913 54 V CB 2.320 34.133 31.823 -0.017 0.000 1.005 54 V HN 0.628 nan 8.190 nan 0.000 0.428 55 I N 4.807 125.366 120.570 -0.019 0.000 2.382 55 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 55 I C -1.179 174.948 176.117 0.016 0.000 1.002 55 I CA -0.653 60.657 61.300 0.017 0.000 1.135 55 I CB 1.609 39.619 38.000 0.016 0.000 1.288 55 I HN 0.247 nan 8.210 nan 0.000 0.448 56 L N 6.514 127.760 121.223 0.039 0.000 2.289 56 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 56 L C 0.157 176.998 176.870 -0.049 0.000 1.049 56 L CA -0.171 54.614 54.840 -0.092 0.000 0.804 56 L CB 1.143 43.151 42.059 -0.085 0.000 1.195 56 L HN 0.611 nan 8.230 nan 0.000 0.428 57 E N 3.164 123.174 120.200 -0.316 0.000 2.171 57 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 57 E C -1.548 174.660 176.600 -0.653 0.000 0.916 57 E CA -0.388 55.796 56.400 -0.360 0.000 0.774 57 E CB 1.081 30.664 29.700 -0.194 0.000 1.128 57 E HN 0.337 nan 8.360 nan 0.000 0.403 58 F N 3.298 123.056 119.950 -0.319 0.000 2.631 58 F HA 0.413 4.940 4.527 0.000 0.000 0.328 58 F C -1.553 174.133 175.800 -0.190 0.000 1.067 58 F CA -1.888 55.996 58.000 -0.194 0.000 0.969 58 F CB 1.946 40.879 39.000 -0.112 0.000 1.332 58 F HN 0.387 nan 8.300 nan 0.000 0.490 59 P HA 0.031 nan 4.420 nan 0.000 0.235 59 P C -0.207 177.118 177.300 0.042 0.000 1.177 59 P CA 0.699 63.819 63.100 0.034 0.000 0.785 59 P CB 0.602 32.331 31.700 0.047 0.000 0.885 60 S N -1.909 113.837 115.700 0.076 0.000 2.638 60 S HA 0.408 4.877 4.470 -0.000 0.000 0.274 60 S C 0.849 175.469 174.600 0.035 0.000 1.157 60 S CA -0.883 57.346 58.200 0.047 0.000 0.826 60 S CB 2.113 65.345 63.200 0.052 0.000 1.139 60 S HN -0.168 nan 8.310 nan 0.000 0.474 61 R N 0.747 121.260 120.500 0.022 0.000 2.115 61 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 61 R C 1.935 178.246 176.300 0.019 0.000 1.100 61 R CA 1.806 57.914 56.100 0.014 0.000 0.980 61 R CB -0.370 29.942 30.300 0.020 0.000 0.875 61 R HN 0.925 nan 8.270 nan 0.000 0.445 62 E N -0.100 120.117 120.200 0.028 0.000 2.150 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 62 E C 0.977 177.635 176.600 0.096 0.000 0.985 62 E CA 1.157 57.590 56.400 0.054 0.000 0.814 62 E CB -0.141 29.582 29.700 0.039 0.000 0.752 62 E HN 0.307 nan 8.360 nan 0.000 0.466 63 D N 1.550 121.999 120.400 0.082 0.000 2.084 63 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 63 D C 2.130 178.340 176.300 -0.150 0.000 0.985 63 D CA 1.584 55.662 54.000 0.130 0.000 0.826 63 D CB -0.296 40.640 40.800 0.227 0.000 0.978 63 D HN 0.310 nan 8.370 nan 0.000 0.456 64 A N 0.706 123.239 122.820 -0.478 0.000 1.873 64 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 64 A C 2.232 179.611 177.584 -0.343 0.000 1.193 64 A CA 1.643 53.046 52.037 -1.057 0.000 0.629 64 A CB -1.345 17.249 19.000 -0.676 0.000 0.826 64 A HN 0.358 nan 8.150 nan 0.000 0.447 65 Y N 1.022 121.207 120.300 -0.192 0.000 2.207 65 Y HA -0.224 4.325 4.550 -0.000 0.000 0.287 65 Y C 2.227 178.124 175.900 -0.004 0.000 1.156 65 Y CA 2.140 60.213 58.100 -0.045 0.000 1.182 65 Y CB -0.105 38.335 38.460 -0.034 0.000 0.979 65 Y HN 0.341 nan 8.280 nan 0.000 0.521 66 N N -0.732 118.005 118.700 0.060 0.000 2.250 66 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 66 N C 1.425 176.580 175.510 -0.592 0.000 1.017 66 N CA 1.249 54.256 53.050 -0.071 0.000 0.866 66 N CB -1.008 37.559 38.487 0.132 0.000 0.985 66 N HN 0.633 nan 8.380 nan 0.000 0.429 67 W N 1.044 121.794 121.300 -0.917 0.000 2.325 67 W HA -0.212 4.448 4.660 0.000 0.000 0.299 67 W C 2.101 178.295 176.519 -0.542 0.000 1.215 67 W CA 1.143 57.873 57.345 -1.026 0.000 1.244 67 W CB -0.718 28.483 29.460 -0.433 0.000 1.140 67 W HN 0.138 nan 8.180 nan 0.000 0.523 68 Y N -0.456 119.353 120.300 -0.817 0.000 2.269 68 Y HA -0.111 4.439 4.550 -0.000 0.000 0.294 68 Y C 2.225 177.660 175.900 -0.775 0.000 1.120 68 Y CA 2.382 59.840 58.100 -1.069 0.000 1.159 68 Y CB -0.699 37.319 38.460 -0.736 0.000 1.024 68 Y HN -0.065 nan 8.280 nan 0.000 0.532 69 H N -0.790 118.065 119.070 -0.359 0.000 2.551 69 H HA 0.125 4.681 4.556 -0.000 0.000 0.266 69 H C 1.037 176.223 175.328 -0.237 0.000 0.977 69 H CA 0.561 56.456 56.048 -0.255 0.000 1.163 69 H CB -0.151 29.480 29.762 -0.219 0.000 1.381 69 H HN 0.006 nan 8.280 nan 0.000 0.581 70 S N 0.877 116.428 115.700 -0.248 0.000 2.715 70 S HA -0.183 4.287 4.470 -0.000 0.000 0.318 70 S C 1.863 176.412 174.600 -0.085 0.000 1.242 70 S CA 0.157 58.272 58.200 -0.141 0.000 1.044 70 S CB 0.346 63.388 63.200 -0.263 0.000 0.760 70 S HN 0.707 nan 8.310 nan 0.000 0.501 71 E N 2.879 123.085 120.200 0.010 0.000 2.097 71 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 71 E C 1.598 178.177 176.600 -0.034 0.000 1.000 71 E CA 1.733 58.127 56.400 -0.011 0.000 0.804 71 E CB -0.125 29.591 29.700 0.027 0.000 0.740 71 E HN 0.879 nan 8.360 nan 0.000 0.454 72 E N -0.343 119.869 120.200 0.020 0.000 2.285 72 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 72 E C 1.754 178.348 176.600 -0.009 0.000 0.997 72 E CA 0.693 57.108 56.400 0.025 0.000 0.845 72 E CB -0.533 29.225 29.700 0.097 0.000 0.782 72 E HN 0.494 nan 8.360 nan 0.000 0.491 73 Y N 1.904 122.072 120.300 -0.219 0.000 2.347 73 Y HA 0.029 4.578 4.550 -0.000 0.000 0.294 73 Y C 2.314 177.963 175.900 -0.417 0.000 1.117 73 Y CA 1.009 58.886 58.100 -0.371 0.000 1.184 73 Y CB 0.188 38.156 38.460 -0.821 0.000 1.047 73 Y HN -0.159 nan 8.280 nan 0.000 0.546 74 Q N 0.261 119.811 119.800 -0.417 0.000 2.181 74 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 74 Q C 2.372 178.160 176.000 -0.353 0.000 0.980 74 Q CA 1.372 56.919 55.803 -0.426 0.000 0.862 74 Q CB -0.563 28.019 28.738 -0.260 0.000 0.905 74 Q HN 0.615 nan 8.270 nan 0.000 0.429 75 A N 0.478 123.143 122.820 -0.259 0.000 2.067 75 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 75 A C 2.013 179.473 177.584 -0.207 0.000 1.158 75 A CA 0.719 52.646 52.037 -0.183 0.000 0.661 75 A CB -0.363 18.573 19.000 -0.106 0.000 0.801 75 A HN 0.301 nan 8.150 nan 0.000 0.452 76 L N -0.979 120.053 121.223 -0.317 0.000 2.446 76 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 76 L C 2.130 178.822 176.870 -0.297 0.000 1.116 76 L CA 0.202 54.898 54.840 -0.240 0.000 0.844 76 L CB -0.371 41.563 42.059 -0.208 0.000 0.970 76 L HN 0.347 nan 8.230 nan 0.000 0.457 77 I N -0.224 120.083 120.570 -0.438 0.000 2.163 77 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 77 I C 2.605 178.552 176.117 -0.284 0.000 1.081 77 I CA 1.167 62.203 61.300 -0.441 0.000 1.353 77 I CB -0.138 37.585 38.000 -0.462 0.000 1.054 77 I HN 0.180 nan 8.210 nan 0.000 0.407 78 S N -0.060 115.515 115.700 -0.208 0.000 2.389 78 S HA -0.301 4.169 4.470 -0.000 0.000 0.231 78 S C 2.063 176.583 174.600 -0.133 0.000 1.052 78 S CA 2.379 60.492 58.200 -0.144 0.000 1.053 78 S CB -0.633 62.503 63.200 -0.108 0.000 0.886 78 S HN 0.637 nan 8.310 nan 0.000 0.456 79 T N 0.904 115.380 114.554 -0.131 0.000 3.043 79 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 79 T C 1.774 176.387 174.700 -0.145 0.000 1.094 79 T CA 0.762 62.808 62.100 -0.091 0.000 1.127 79 T CB -0.164 68.684 68.868 -0.033 0.000 0.905 79 T HN 0.370 nan 8.240 nan 0.000 0.490 80 R N 0.413 120.737 120.500 -0.293 0.000 2.075 80 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 80 R C 1.545 177.642 176.300 -0.338 0.000 1.126 80 R CA 1.851 57.600 56.100 -0.586 0.000 0.963 80 R CB -0.382 29.349 30.300 -0.950 0.000 0.858 80 R HN 0.337 nan 8.270 nan 0.000 0.435 81 D N 0.604 120.865 120.400 -0.231 0.000 2.310 81 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 81 D C 1.687 177.935 176.300 -0.087 0.000 0.965 81 D CA 0.514 54.436 54.000 -0.131 0.000 0.879 81 D CB 0.130 40.865 40.800 -0.108 0.000 0.921 81 D HN 0.169 nan 8.370 nan 0.000 0.510 82 L N 0.348 121.517 121.223 -0.091 0.000 2.095 82 L HA 0.158 4.498 4.340 -0.000 0.000 0.204 82 L C 1.674 178.522 176.870 -0.038 0.000 1.080 82 L CA 0.807 55.615 54.840 -0.053 0.000 0.759 82 L CB -1.088 40.944 42.059 -0.045 0.000 0.914 82 L HN -0.101 nan 8.230 nan 0.000 0.439 86 S N 0.699 116.442 115.700 0.072 0.000 2.732 86 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 86 S C -1.270 173.348 174.600 0.029 0.000 1.159 86 S CA -0.892 57.283 58.200 -0.042 0.000 0.847 86 S CB 2.625 65.951 63.200 0.210 0.000 1.169 86 S HN 0.444 nan 8.310 nan 0.000 0.501 87 Q N 0.054 119.825 119.800 -0.049 0.000 2.269 87 Q HA 0.604 4.944 4.340 -0.000 0.000 0.263 87 Q C -1.995 174.071 176.000 0.110 0.000 0.983 87 Q CA -0.615 55.251 55.803 0.105 0.000 0.777 87 Q CB 0.982 29.766 28.738 0.077 0.000 1.273 87 Q HN 0.620 nan 8.270 nan 0.000 0.440 88 F N 1.802 121.784 119.950 0.054 0.000 2.427 88 F HA 0.402 4.929 4.527 0.000 0.000 0.346 88 F C -0.108 175.703 175.800 0.018 0.000 1.120 88 F CA -0.669 57.374 58.000 0.073 0.000 1.033 88 F CB 2.219 41.292 39.000 0.122 0.000 1.126 88 F HN 0.527 nan 8.300 nan 0.000 0.462 89 Q N 3.489 123.385 119.800 0.161 0.000 2.327 89 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 89 Q C -1.278 174.796 176.000 0.124 0.000 1.022 89 Q CA -0.689 55.182 55.803 0.113 0.000 0.773 89 Q CB 2.409 31.203 28.738 0.092 0.000 1.251 89 Q HN 0.528 nan 8.270 nan 0.000 0.457 90 L N 3.668 124.951 121.223 0.100 0.000 2.292 90 L HA 0.618 4.957 4.340 -0.000 0.000 0.284 90 L C -1.450 175.489 176.870 0.114 0.000 1.065 90 L CA -0.063 54.845 54.840 0.113 0.000 0.806 90 L CB 0.590 42.707 42.059 0.097 0.000 1.175 90 L HN 0.600 nan 8.230 nan 0.000 0.431 91 I N 4.652 125.307 120.570 0.143 0.000 2.619 91 I HA 0.888 5.058 4.170 -0.000 0.000 0.292 91 I C 0.212 176.426 176.117 0.161 0.000 1.100 91 I CA 0.073 61.458 61.300 0.142 0.000 1.043 91 I CB 1.846 39.941 38.000 0.158 0.000 1.239 91 I HN 0.798 nan 8.210 nan 0.000 0.420 92 G N 0.000 108.872 108.800 0.119 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.167 45.100 0.112 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925