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 3eiv_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGETVITVVG NLVDDPELRF TPSGAAVAKF RVASTPRXXX XXXXXXXDGE DATA SEQUENCE SLFLTCSVWR QAAENVAESL QRGMRVIVQG RLKQRSXXXX XXXXXTVYEL DATA SEQUENCE DVDEVGASLR SATAKVTKT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 G N -0.290 108.507 108.800 -0.005 0.000 2.184 3 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 3 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 3 G C -0.047 174.852 174.900 -0.002 0.000 0.975 3 G CA 0.741 45.839 45.100 -0.003 0.000 0.642 3 G HN 0.718 nan 8.290 nan 0.000 0.536 4 E N 0.753 120.951 120.200 -0.003 0.000 2.343 4 E HA 0.406 4.756 4.350 0.000 0.000 0.269 4 E C -0.203 176.401 176.600 0.006 0.000 1.047 4 E CA 0.173 56.572 56.400 -0.001 0.000 0.874 4 E CB 0.903 30.600 29.700 -0.006 0.000 1.033 4 E HN 0.140 nan 8.360 nan 0.000 0.409 5 T N 1.966 116.527 114.554 0.012 0.000 3.029 5 T HA 0.244 4.594 4.350 0.000 0.000 0.346 5 T C 0.079 174.790 174.700 0.019 0.000 1.211 5 T CA -0.465 61.646 62.100 0.018 0.000 1.009 5 T CB 0.287 69.172 68.868 0.029 0.000 1.084 5 T HN 0.087 nan 8.240 nan 0.000 0.536 6 V N 6.240 126.163 119.914 0.015 0.000 2.530 6 V HA 0.514 4.635 4.120 0.000 0.000 0.282 6 V C 0.404 176.508 176.094 0.017 0.000 1.048 6 V CA -0.425 61.884 62.300 0.015 0.000 0.997 6 V CB 0.237 32.067 31.823 0.011 0.000 0.987 6 V HN 0.798 nan 8.190 nan 0.000 0.477 7 I N 1.583 122.165 120.570 0.019 0.000 3.095 7 I HA 0.768 4.938 4.170 0.000 0.000 0.310 7 I C -0.537 175.591 176.117 0.019 0.000 1.196 7 I CA -0.507 60.803 61.300 0.017 0.000 0.985 7 I CB 2.805 40.816 38.000 0.018 0.000 1.250 7 I HN 0.393 nan 8.210 nan 0.000 0.446 8 T N 2.982 117.545 114.554 0.015 0.000 2.829 8 T HA 0.694 5.044 4.350 0.000 0.000 0.280 8 T C -0.607 174.101 174.700 0.013 0.000 0.999 8 T CA -0.470 61.640 62.100 0.017 0.000 0.983 8 T CB 1.899 70.775 68.868 0.014 0.000 0.968 8 T HN 0.453 nan 8.240 nan 0.000 0.446 9 V N 3.094 123.019 119.914 0.018 0.000 2.735 9 V HA 0.653 4.773 4.120 0.000 0.000 0.310 9 V C -0.619 175.485 176.094 0.017 0.000 1.061 9 V CA -0.798 61.509 62.300 0.012 0.000 0.913 9 V CB 2.266 34.097 31.823 0.013 0.000 1.005 9 V HN 0.691 nan 8.190 nan 0.000 0.428 10 V N 2.655 122.571 119.914 0.003 0.000 2.540 10 V HA 1.025 5.145 4.120 0.000 0.000 0.302 10 V C 0.470 176.558 176.094 -0.011 0.000 1.035 10 V CA 0.447 62.748 62.300 0.002 0.000 0.873 10 V CB 1.268 33.088 31.823 -0.004 0.000 0.992 10 V HN 1.207 nan 8.190 nan 0.000 0.428 11 G N 3.901 112.699 108.800 -0.003 0.000 2.428 11 G HA2 0.315 4.275 3.960 0.000 0.000 0.305 11 G HA3 0.315 4.275 3.960 0.000 0.000 0.305 11 G C -1.842 173.055 174.900 -0.006 0.000 1.260 11 G CA -0.728 44.360 45.100 -0.019 0.000 0.853 11 G HN 0.494 nan 8.290 nan 0.000 0.480 12 N N -0.050 118.644 118.700 -0.010 0.000 2.314 12 N HA 0.495 5.235 4.740 0.000 0.000 0.304 12 N C -0.950 174.580 175.510 0.033 0.000 1.073 12 N CA -0.572 52.478 53.050 -0.000 0.000 0.822 12 N CB 2.490 40.973 38.487 -0.008 0.000 1.280 12 N HN 0.231 nan 8.380 nan 0.000 0.489 13 L N 1.534 122.768 121.223 0.018 0.000 2.499 13 L HA 0.007 4.347 4.340 0.000 0.000 0.273 13 L C 1.545 178.461 176.870 0.078 0.000 1.195 13 L CA 0.354 55.226 54.840 0.053 0.000 0.882 13 L CB 0.617 42.635 42.059 -0.068 0.000 1.133 13 L HN 0.430 nan 8.230 nan 0.000 0.483 14 V N 1.183 121.181 119.914 0.139 0.000 2.951 14 V HA 0.017 4.137 4.120 0.000 0.000 0.255 14 V C 0.020 176.171 176.094 0.095 0.000 1.088 14 V CA 1.071 63.456 62.300 0.142 0.000 1.109 14 V CB -0.702 31.251 31.823 0.217 0.000 0.724 14 V HN 1.012 nan 8.190 nan 0.000 0.471 15 D N -2.829 117.626 120.400 0.091 0.000 2.596 15 D HA 0.309 4.949 4.640 0.000 0.000 0.262 15 D C -1.398 174.925 176.300 0.039 0.000 1.210 15 D CA -0.846 53.191 54.000 0.061 0.000 0.873 15 D CB 0.528 41.369 40.800 0.068 0.000 1.408 15 D HN -0.193 nan 8.370 nan 0.000 0.441 16 D N 0.245 120.655 120.400 0.016 0.000 2.399 16 D HA 0.271 4.911 4.640 0.000 0.000 0.241 16 D C -2.052 174.259 176.300 0.017 0.000 1.133 16 D CA -0.828 53.166 54.000 -0.010 0.000 0.890 16 D CB 0.155 40.948 40.800 -0.012 0.000 1.201 16 D HN 0.147 nan 8.370 nan 0.000 0.432 17 P HA 0.071 nan 4.420 nan 0.000 0.269 17 P C -0.505 176.815 177.300 0.033 0.000 1.209 17 P CA -0.065 63.074 63.100 0.064 0.000 0.776 17 P CB 0.579 32.277 31.700 -0.004 0.000 0.876 18 E N 1.500 121.721 120.200 0.034 0.000 2.133 18 E HA 0.317 4.668 4.350 0.000 0.000 0.274 18 E C -0.362 176.196 176.600 -0.070 0.000 0.930 18 E CA -0.866 55.525 56.400 -0.015 0.000 0.770 18 E CB 1.283 30.972 29.700 -0.017 0.000 1.104 18 E HN 0.343 nan 8.360 nan 0.000 0.403 19 L N 3.366 124.536 121.223 -0.088 0.000 2.276 19 L HA 0.596 4.936 4.340 0.000 0.000 0.286 19 L C -0.197 176.539 176.870 -0.223 0.000 1.061 19 L CA 0.030 54.753 54.840 -0.196 0.000 0.807 19 L CB 0.705 42.669 42.059 -0.159 0.000 1.177 19 L HN 0.342 nan 8.230 nan 0.000 0.429 20 R N 3.243 123.516 120.500 -0.377 0.000 2.950 20 R HA 0.713 5.053 4.340 0.000 0.000 0.253 20 R C -1.570 174.371 176.300 -0.598 0.000 1.168 20 R CA -0.828 55.109 56.100 -0.272 0.000 1.014 20 R CB 1.310 31.515 30.300 -0.159 0.000 1.228 20 R HN 0.450 nan 8.270 nan 0.000 0.487 21 F N -1.117 118.814 119.950 -0.031 0.000 2.588 21 F HA 0.404 4.931 4.527 0.000 0.000 0.310 21 F C 0.586 176.399 175.800 0.021 0.000 1.082 21 F CA -0.789 57.209 58.000 -0.004 0.000 0.929 21 F CB 2.125 41.130 39.000 0.008 0.000 1.254 21 F HN 0.482 nan 8.300 nan 0.000 0.455 22 T N -1.202 113.486 114.554 0.223 0.000 2.816 22 T HA 0.300 4.650 4.350 0.000 0.000 0.282 22 T C -1.991 172.809 174.700 0.166 0.000 0.993 22 T CA -1.660 60.552 62.100 0.187 0.000 0.994 22 T CB 1.299 70.300 68.868 0.222 0.000 1.025 22 T HN 0.294 nan 8.240 nan 0.000 0.529 23 P HA -0.127 nan 4.420 nan 0.000 0.216 23 P C 1.724 179.071 177.300 0.078 0.000 1.150 23 P CA 1.496 64.646 63.100 0.083 0.000 0.843 23 P CB -0.154 31.585 31.700 0.065 0.000 0.787 24 S N -2.137 113.619 115.700 0.093 0.000 2.561 24 S HA 0.194 4.665 4.470 0.000 0.000 0.225 24 S C 1.617 176.274 174.600 0.096 0.000 0.977 24 S CA 0.661 58.909 58.200 0.080 0.000 0.926 24 S CB -1.096 62.150 63.200 0.077 0.000 0.769 24 S HN 0.307 nan 8.310 nan 0.000 0.533 25 G N 0.455 109.337 108.800 0.138 0.000 2.157 25 G HA2 -0.052 3.908 3.960 0.000 0.000 0.239 25 G HA3 -0.052 3.908 3.960 0.000 0.000 0.239 25 G C 0.173 175.248 174.900 0.292 0.000 0.982 25 G CA -0.167 45.035 45.100 0.171 0.000 0.650 25 G HN 1.300 nan 8.290 nan 0.000 0.527 26 A N 0.291 123.266 122.820 0.259 0.000 2.454 26 A HA 0.796 5.116 4.320 0.000 0.000 0.260 26 A C 1.042 178.755 177.584 0.214 0.000 1.106 26 A CA 1.013 53.203 52.037 0.255 0.000 0.780 26 A CB 0.356 19.514 19.000 0.263 0.000 1.044 26 A HN 2.100 nan 8.150 nan 0.000 0.498 27 A N 2.054 124.934 122.820 0.100 0.000 2.445 27 A HA 0.506 4.826 4.320 0.000 0.000 0.242 27 A C 0.058 177.450 177.584 -0.318 0.000 1.075 27 A CA 0.100 51.940 52.037 -0.329 0.000 0.777 27 A CB 0.377 19.224 19.000 -0.254 0.000 1.013 27 A HN 2.010 nan 8.150 nan 0.000 0.493 28 V N 1.566 121.149 119.914 -0.552 0.000 2.668 28 V HA 0.677 4.797 4.120 0.000 0.000 0.304 28 V C -0.245 175.530 176.094 -0.532 0.000 1.071 28 V CA 0.173 62.047 62.300 -0.710 0.000 0.894 28 V CB 1.519 32.701 31.823 -1.069 0.000 1.008 28 V HN 1.641 nan 8.190 nan 0.000 0.425 29 A N 6.824 129.393 122.820 -0.418 0.000 2.318 29 A HA 0.855 5.175 4.320 0.000 0.000 0.324 29 A C -0.478 176.999 177.584 -0.179 0.000 1.170 29 A CA -0.706 51.204 52.037 -0.211 0.000 0.810 29 A CB 1.059 20.023 19.000 -0.060 0.000 1.198 29 A HN 0.809 nan 8.150 nan 0.000 0.484 30 K N 1.239 121.568 120.400 -0.119 0.000 2.259 30 K HA 0.751 5.071 4.320 0.000 0.000 0.252 30 K C -1.365 175.258 176.600 0.037 0.000 0.936 30 K CA -0.347 55.845 56.287 -0.157 0.000 0.810 30 K CB 2.014 34.417 32.500 -0.161 0.000 1.143 30 K HN 0.714 nan 8.250 nan 0.000 0.427 31 F N -1.781 118.139 119.950 -0.051 0.000 2.703 31 F HA 0.498 5.025 4.527 0.000 0.000 0.308 31 F C -1.084 174.721 175.800 0.008 0.000 1.126 31 F CA -1.323 56.664 58.000 -0.021 0.000 0.959 31 F CB 1.063 40.050 39.000 -0.023 0.000 1.297 31 F HN 0.191 nan 8.300 nan 0.000 0.441 32 R N 1.591 122.223 120.500 0.220 0.000 2.368 32 R HA 0.744 5.084 4.340 0.000 0.000 0.302 32 R C -1.353 175.113 176.300 0.277 0.000 1.002 32 R CA -1.008 55.197 56.100 0.174 0.000 0.929 32 R CB 2.069 32.472 30.300 0.172 0.000 1.073 32 R HN 0.620 nan 8.270 nan 0.000 0.464 33 V N 2.431 122.470 119.914 0.208 0.000 2.483 33 V HA 0.491 4.611 4.120 0.000 0.000 0.295 33 V C -0.134 175.993 176.094 0.054 0.000 1.035 33 V CA -0.759 61.644 62.300 0.171 0.000 0.896 33 V CB 1.678 33.595 31.823 0.157 0.000 0.986 33 V HN 0.879 nan 8.190 nan 0.000 0.447 34 A N 3.391 126.189 122.820 -0.037 0.000 2.258 34 A HA 0.688 5.008 4.320 0.000 0.000 0.316 34 A C 0.012 177.449 177.584 -0.244 0.000 1.279 34 A CA -0.314 51.531 52.037 -0.320 0.000 0.876 34 A CB 1.062 19.856 19.000 -0.343 0.000 1.170 34 A HN 0.734 nan 8.150 nan 0.000 0.520 35 S N 2.040 117.573 115.700 -0.279 0.000 2.433 35 S HA 0.601 5.071 4.470 0.000 0.000 0.310 35 S C -0.288 174.195 174.600 -0.195 0.000 1.097 35 S CA -0.256 57.840 58.200 -0.173 0.000 1.103 35 S CB 0.407 63.539 63.200 -0.113 0.000 0.992 35 S HN 0.653 nan 8.310 nan 0.000 0.469 36 T N 7.244 121.715 114.554 -0.138 0.000 2.809 36 T HA 0.486 4.836 4.350 0.000 0.000 0.296 36 T C -2.649 172.008 174.700 -0.071 0.000 1.015 36 T CA -0.986 61.045 62.100 -0.114 0.000 0.954 36 T CB 1.206 70.016 68.868 -0.096 0.000 0.950 36 T HN 0.459 nan 8.240 nan 0.000 0.450 37 P HA 0.479 nan 4.420 nan 0.000 0.276 37 P C -0.261 177.020 177.300 -0.032 0.000 1.235 37 P CA -0.714 62.362 63.100 -0.041 0.000 0.772 37 P CB 0.758 32.436 31.700 -0.037 0.000 0.871 50 G N 0.398 109.189 108.800 -0.014 0.000 2.535 50 G HA2 0.392 4.352 3.960 0.000 0.000 0.282 50 G HA3 0.392 4.352 3.960 0.000 0.000 0.282 50 G C -0.071 174.824 174.900 -0.008 0.000 1.350 50 G CA -0.404 44.690 45.100 -0.011 0.000 1.039 50 G HN 0.422 nan 8.290 nan 0.000 0.509 51 E N -0.735 119.465 120.200 -0.001 0.000 2.383 51 E HA 0.283 4.633 4.350 0.000 0.000 0.264 51 E C -0.160 176.428 176.600 -0.021 0.000 1.050 51 E CA -0.193 56.215 56.400 0.014 0.000 0.896 51 E CB 0.433 30.151 29.700 0.030 0.000 0.982 51 E HN 0.227 nan 8.360 nan 0.000 0.424 52 S N 2.673 118.355 115.700 -0.030 0.000 2.586 52 S HA 0.262 4.732 4.470 0.000 0.000 0.274 52 S C -0.599 173.854 174.600 -0.246 0.000 1.281 52 S CA -0.714 57.352 58.200 -0.225 0.000 1.035 52 S CB 0.851 63.766 63.200 -0.475 0.000 0.962 52 S HN 0.445 nan 8.310 nan 0.000 0.512 53 L N 3.686 124.730 121.223 -0.298 0.000 2.265 53 L HA 0.568 4.909 4.340 0.000 0.000 0.288 53 L C -1.560 175.116 176.870 -0.324 0.000 1.058 53 L CA 0.030 54.759 54.840 -0.186 0.000 0.809 53 L CB -0.235 41.757 42.059 -0.112 0.000 1.179 53 L HN 0.469 nan 8.230 nan 0.000 0.429 54 F N 5.953 125.899 119.950 -0.008 0.000 2.427 54 F HA 0.612 5.139 4.527 -0.000 0.000 0.346 54 F C -0.286 175.518 175.800 0.006 0.000 1.120 54 F CA -0.439 57.565 58.000 0.006 0.000 1.033 54 F CB 1.403 40.408 39.000 0.009 0.000 1.126 54 F HN 0.262 nan 8.300 nan 0.000 0.462 55 L N 2.644 123.962 121.223 0.157 0.000 2.410 55 L HA 0.450 4.790 4.340 0.000 0.000 0.270 55 L C -0.499 176.402 176.870 0.052 0.000 0.983 55 L CA -0.656 54.241 54.840 0.094 0.000 0.822 55 L CB 2.558 44.645 42.059 0.047 0.000 1.285 55 L HN 0.518 nan 8.230 nan 0.000 0.409 56 T N 1.635 116.204 114.554 0.025 0.000 2.761 56 T HA 0.253 4.603 4.350 0.000 0.000 0.296 56 T C -0.266 174.345 174.700 -0.149 0.000 0.934 56 T CA -0.181 61.885 62.100 -0.056 0.000 1.091 56 T CB 0.136 68.986 68.868 -0.031 0.000 0.896 56 T HN 0.460 nan 8.240 nan 0.000 0.515 57 C N 3.673 122.758 119.300 -0.359 0.000 2.376 57 C HA 0.797 5.257 4.460 0.000 0.000 0.335 57 C C 0.586 175.259 174.990 -0.528 0.000 1.229 57 C CA -1.010 57.718 59.018 -0.482 0.000 1.867 57 C CB 0.686 27.949 27.740 -0.796 0.000 2.319 57 C HN 0.968 nan 8.230 nan 0.000 0.515 58 S N 1.277 116.793 115.700 -0.307 0.000 2.521 58 S HA 0.828 5.298 4.470 0.000 0.000 0.295 58 S C -1.089 173.373 174.600 -0.229 0.000 1.098 58 S CA -0.568 57.440 58.200 -0.321 0.000 0.999 58 S CB 1.144 64.169 63.200 -0.291 0.000 1.034 58 S HN 0.534 nan 8.310 nan 0.000 0.483 59 V N 1.986 121.716 119.914 -0.307 0.000 2.628 59 V HA 0.615 4.735 4.120 0.000 0.000 0.306 59 V C -1.129 174.767 176.094 -0.331 0.000 1.045 59 V CA -0.689 61.546 62.300 -0.110 0.000 0.905 59 V CB 1.325 33.181 31.823 0.056 0.000 0.997 59 V HN 0.990 nan 8.190 nan 0.000 0.436 60 W N 3.389 124.685 121.300 -0.007 0.000 2.706 60 W HA 0.824 5.484 4.660 0.000 0.000 0.346 60 W C 0.484 176.999 176.519 -0.006 0.000 1.071 60 W CA -0.489 56.846 57.345 -0.017 0.000 1.206 60 W CB 0.933 30.385 29.460 -0.013 0.000 1.413 60 W HN 0.605 nan 8.180 nan 0.000 0.542 61 R N -0.020 120.619 120.500 0.232 0.000 3.952 61 R HA -0.370 3.970 4.340 0.000 0.000 0.406 61 R C 1.522 177.876 176.300 0.090 0.000 0.241 61 R CA 1.309 57.503 56.100 0.156 0.000 1.300 61 R CB -1.598 28.797 30.300 0.157 0.000 1.045 61 R HN 0.687 nan 8.270 nan 0.000 0.542 62 Q N 1.149 121.002 119.800 0.087 0.000 2.077 62 Q HA -0.087 4.253 4.340 0.000 0.000 0.206 62 Q C 2.049 178.079 176.000 0.051 0.000 0.989 62 Q CA 3.418 59.261 55.803 0.066 0.000 0.853 62 Q CB -0.482 28.292 28.738 0.061 0.000 0.907 62 Q HN 0.614 nan 8.270 nan 0.000 0.418 63 A N 0.766 123.623 122.820 0.062 0.000 1.917 63 A HA -0.168 4.152 4.320 0.000 0.000 0.219 63 A C 2.418 180.024 177.584 0.036 0.000 1.182 63 A CA 2.274 54.344 52.037 0.055 0.000 0.633 63 A CB -1.489 17.559 19.000 0.079 0.000 0.819 63 A HN 0.686 nan 8.150 nan 0.000 0.448 64 A N -0.219 122.611 122.820 0.017 0.000 1.892 64 A HA -0.249 4.071 4.320 0.000 0.000 0.218 64 A C 1.942 179.500 177.584 -0.045 0.000 1.188 64 A CA 1.889 53.899 52.037 -0.044 0.000 0.631 64 A CB -0.600 18.314 19.000 -0.144 0.000 0.822 64 A HN 0.689 nan 8.150 nan 0.000 0.447 65 E N -0.326 119.860 120.200 -0.022 0.000 2.072 65 E HA -0.144 4.206 4.350 0.000 0.000 0.190 65 E C 1.755 178.356 176.600 0.001 0.000 0.982 65 E CA 0.924 57.321 56.400 -0.004 0.000 0.803 65 E CB -0.245 29.477 29.700 0.037 0.000 0.755 65 E HN 0.562 nan 8.360 nan 0.000 0.453 66 N N 0.775 119.479 118.700 0.007 0.000 2.149 66 N HA -0.129 4.612 4.740 0.000 0.000 0.188 66 N C 1.934 177.434 175.510 -0.017 0.000 1.019 66 N CA 0.777 53.828 53.050 0.002 0.000 0.857 66 N CB -0.320 38.173 38.487 0.011 0.000 0.997 66 N HN 0.013 nan 8.380 nan 0.000 0.426 67 V N 1.534 121.437 119.914 -0.019 0.000 2.283 67 V HA -0.134 3.986 4.120 0.000 0.000 0.243 67 V C 2.426 178.475 176.094 -0.076 0.000 1.039 67 V CA 1.664 63.932 62.300 -0.054 0.000 1.016 67 V CB -0.925 30.889 31.823 -0.015 0.000 0.650 67 V HN 0.281 nan 8.190 nan 0.000 0.449 68 A N -0.152 122.638 122.820 -0.050 0.000 1.917 68 A HA -0.325 3.995 4.320 0.000 0.000 0.219 68 A C 2.254 179.814 177.584 -0.041 0.000 1.182 68 A CA 2.391 54.400 52.037 -0.047 0.000 0.633 68 A CB -0.525 18.452 19.000 -0.038 0.000 0.819 68 A HN 0.716 nan 8.150 nan 0.000 0.448 69 E N -0.558 119.625 120.200 -0.029 0.000 2.072 69 E HA -0.097 4.253 4.350 0.000 0.000 0.190 69 E C 1.953 178.532 176.600 -0.034 0.000 0.982 69 E CA 1.338 57.725 56.400 -0.021 0.000 0.803 69 E CB -0.085 29.610 29.700 -0.007 0.000 0.755 69 E HN 0.516 nan 8.360 nan 0.000 0.453 70 S N 0.383 116.056 115.700 -0.045 0.000 2.425 70 S HA 0.146 4.616 4.470 0.000 0.000 0.225 70 S C 0.800 175.356 174.600 -0.074 0.000 1.024 70 S CA 0.195 58.364 58.200 -0.051 0.000 0.951 70 S CB 0.130 63.303 63.200 -0.046 0.000 0.796 70 S HN 0.164 nan 8.310 nan 0.000 0.498 71 L N 1.983 123.139 121.223 -0.111 0.000 2.344 71 L HA 0.542 4.882 4.340 0.000 0.000 0.272 71 L C -0.058 176.728 176.870 -0.139 0.000 1.035 71 L CA -0.630 54.117 54.840 -0.156 0.000 0.807 71 L CB 1.315 43.209 42.059 -0.275 0.000 1.237 71 L HN 0.286 nan 8.230 nan 0.000 0.442 72 Q N 1.158 120.881 119.800 -0.129 0.000 2.648 72 Q HA 0.396 4.736 4.340 0.000 0.000 0.300 72 Q C -0.979 174.972 176.000 -0.082 0.000 0.954 72 Q CA -1.115 54.632 55.803 -0.093 0.000 0.757 72 Q CB 1.739 30.442 28.738 -0.057 0.000 1.482 72 Q HN 0.477 nan 8.270 nan 0.000 0.437 73 R N -0.313 120.159 120.500 -0.047 0.000 2.523 73 R HA 0.128 4.468 4.340 0.000 0.000 0.281 73 R C 0.641 176.928 176.300 -0.021 0.000 0.969 73 R CA 2.309 58.397 56.100 -0.021 0.000 1.093 73 R CB -0.584 29.716 30.300 0.000 0.000 0.917 73 R HN 1.043 nan 8.270 nan 0.000 0.408 74 G N 3.355 112.147 108.800 -0.013 0.000 2.258 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 74 G C 0.312 175.197 174.900 -0.025 0.000 1.006 74 G CA 0.176 45.269 45.100 -0.011 0.000 0.620 74 G HN 0.552 nan 8.290 nan 0.000 0.511 75 M N 0.921 120.493 119.600 -0.045 0.000 2.245 75 M HA 0.277 4.757 4.480 0.000 0.000 0.344 75 M C 0.874 177.143 176.300 -0.051 0.000 1.170 75 M CA 0.063 55.330 55.300 -0.055 0.000 1.135 75 M CB 0.695 33.247 32.600 -0.080 0.000 1.574 75 M HN 0.275 nan 8.290 nan 0.000 0.452 76 R N 2.506 122.982 120.500 -0.039 0.000 2.297 76 R HA 0.593 4.933 4.340 0.000 0.000 0.308 76 R C -1.239 175.044 176.300 -0.029 0.000 1.029 76 R CA -0.479 55.604 56.100 -0.028 0.000 0.929 76 R CB 0.757 31.045 30.300 -0.021 0.000 1.046 76 R HN 0.643 nan 8.270 nan 0.000 0.461 77 V N 2.251 122.157 119.914 -0.014 0.000 3.074 77 V HA 0.641 4.761 4.120 0.000 0.000 0.314 77 V C -0.474 175.634 176.094 0.023 0.000 1.117 77 V CA -1.167 61.133 62.300 -0.000 0.000 1.014 77 V CB 1.957 33.786 31.823 0.009 0.000 1.057 77 V HN 0.824 nan 8.190 nan 0.000 0.438 78 I N 3.240 123.827 120.570 0.029 0.000 2.418 78 I HA 0.781 4.951 4.170 0.000 0.000 0.287 78 I C -0.857 175.294 176.117 0.056 0.000 1.008 78 I CA -0.843 60.478 61.300 0.035 0.000 1.104 78 I CB 1.589 39.602 38.000 0.021 0.000 1.264 78 I HN 0.821 nan 8.210 nan 0.000 0.438 79 V N 3.732 123.686 119.914 0.065 0.000 2.656 79 V HA 0.606 4.726 4.120 0.000 0.000 0.307 79 V C -0.846 175.280 176.094 0.053 0.000 1.051 79 V CA -0.600 61.747 62.300 0.077 0.000 0.893 79 V CB 1.492 33.382 31.823 0.111 0.000 0.999 79 V HN 0.890 nan 8.190 nan 0.000 0.426 80 Q N 1.977 121.807 119.800 0.051 0.000 2.340 80 Q HA 0.803 5.143 4.340 0.000 0.000 0.268 80 Q C -0.250 175.775 176.000 0.043 0.000 1.031 80 Q CA 0.087 55.913 55.803 0.039 0.000 0.804 80 Q CB 2.097 30.854 28.738 0.032 0.000 1.286 80 Q HN 1.334 nan 8.270 nan 0.000 0.448 81 G N 2.483 111.304 108.800 0.036 0.000 2.578 81 G HA2 0.400 4.360 3.960 0.000 0.000 0.302 81 G HA3 0.400 4.360 3.960 0.000 0.000 0.302 81 G C -1.636 173.282 174.900 0.030 0.000 1.243 81 G CA -0.907 44.216 45.100 0.038 0.000 0.843 81 G HN 0.530 nan 8.290 nan 0.000 0.486 82 R N -0.263 120.255 120.500 0.031 0.000 2.343 82 R HA 0.509 4.849 4.340 0.000 0.000 0.320 82 R C -0.862 175.457 176.300 0.033 0.000 0.956 82 R CA -0.637 55.478 56.100 0.025 0.000 0.836 82 R CB 1.884 32.191 30.300 0.012 0.000 1.151 82 R HN 0.369 nan 8.270 nan 0.000 0.450 83 L N 3.555 124.802 121.223 0.039 0.000 2.360 83 L HA 0.264 4.604 4.340 0.000 0.000 0.276 83 L C -0.699 176.203 176.870 0.053 0.000 1.121 83 L CA 0.725 55.600 54.840 0.059 0.000 0.845 83 L CB 0.207 42.311 42.059 0.074 0.000 1.143 83 L HN 0.513 nan 8.230 nan 0.000 0.452 84 K N 3.975 124.404 120.400 0.048 0.000 2.482 84 K HA 0.459 4.779 4.320 0.000 0.000 0.257 84 K C -1.460 175.102 176.600 -0.064 0.000 0.969 84 K CA -0.843 55.444 56.287 0.000 0.000 0.842 84 K CB 2.237 34.733 32.500 -0.006 0.000 1.359 84 K HN 0.615 nan 8.250 nan 0.000 0.441 85 Q N 1.478 121.180 119.800 -0.163 0.000 2.340 85 Q HA 0.383 4.723 4.340 0.000 0.000 0.268 85 Q C -1.272 174.593 176.000 -0.225 0.000 1.031 85 Q CA -0.707 54.873 55.803 -0.372 0.000 0.804 85 Q CB 1.674 30.084 28.738 -0.545 0.000 1.286 85 Q HN 0.314 nan 8.270 nan 0.000 0.448 86 R N 1.382 121.758 120.500 -0.208 0.000 2.711 86 R HA 0.697 5.037 4.340 0.000 0.000 0.284 86 R C -0.856 175.382 176.300 -0.104 0.000 0.968 86 R CA -0.487 55.544 56.100 -0.115 0.000 0.924 86 R CB 2.093 32.352 30.300 -0.067 0.000 1.162 86 R HN 0.863 nan 8.270 nan 0.000 0.465 98 V N 1.337 121.215 119.914 -0.060 0.000 2.539 98 V HA 0.816 4.936 4.120 0.000 0.000 0.292 98 V C -0.956 175.086 176.094 -0.087 0.000 1.045 98 V CA -1.013 61.295 62.300 0.013 0.000 0.945 98 V CB 0.764 32.598 31.823 0.019 0.000 0.993 98 V HN 0.875 nan 8.190 nan 0.000 0.464 99 Y N 2.230 122.536 120.300 0.010 0.000 2.323 99 Y HA 0.679 5.229 4.550 0.000 0.000 0.331 99 Y C 0.602 176.506 175.900 0.006 0.000 1.092 99 Y CA -0.210 57.897 58.100 0.011 0.000 1.150 99 Y CB 1.605 40.075 38.460 0.016 0.000 1.200 99 Y HN 0.746 nan 8.280 nan 0.000 0.472 100 E N 2.084 122.349 120.200 0.109 0.000 2.393 100 E HA 0.447 4.797 4.350 0.000 0.000 0.273 100 E C -1.878 174.751 176.600 0.048 0.000 0.918 100 E CA -1.254 55.180 56.400 0.055 0.000 0.773 100 E CB 2.796 32.507 29.700 0.018 0.000 1.275 100 E HN 0.295 nan 8.360 nan 0.000 0.451 101 L N 2.208 123.439 121.223 0.014 0.000 2.294 101 L HA 0.348 4.688 4.340 0.000 0.000 0.283 101 L C -1.284 175.597 176.870 0.018 0.000 1.015 101 L CA -0.474 54.373 54.840 0.012 0.000 0.831 101 L CB 1.062 43.116 42.059 -0.008 0.000 1.217 101 L HN 0.351 nan 8.230 nan 0.000 0.420 102 D N 4.231 124.666 120.400 0.060 0.000 2.393 102 D HA 0.200 4.840 4.640 0.000 0.000 0.232 102 D C -0.298 176.068 176.300 0.109 0.000 1.192 102 D CA 0.140 54.216 54.000 0.126 0.000 0.882 102 D CB 1.129 41.994 40.800 0.108 0.000 1.038 102 D HN 0.203 nan 8.370 nan 0.000 0.499 103 V N 3.470 123.460 119.914 0.127 0.000 2.555 103 V HA 0.038 4.158 4.120 0.000 0.000 0.286 103 V C 1.116 177.289 176.094 0.131 0.000 1.044 103 V CA -0.022 62.340 62.300 0.103 0.000 1.026 103 V CB 1.408 33.280 31.823 0.081 0.000 0.981 103 V HN 0.436 nan 8.190 nan 0.000 0.480 104 D N 2.503 122.955 120.400 0.087 0.000 2.338 104 D HA 0.120 4.760 4.640 0.000 0.000 0.208 104 D C 0.587 176.930 176.300 0.072 0.000 0.997 104 D CA 0.572 54.616 54.000 0.072 0.000 0.880 104 D CB 0.932 41.757 40.800 0.041 0.000 0.980 104 D HN 0.637 nan 8.370 nan 0.000 0.509 105 E N 0.208 120.450 120.200 0.070 0.000 2.290 105 E HA 0.429 4.779 4.350 0.000 0.000 0.274 105 E C -1.832 174.814 176.600 0.076 0.000 0.889 105 E CA -0.686 55.753 56.400 0.065 0.000 0.760 105 E CB 2.720 32.447 29.700 0.046 0.000 1.206 105 E HN -0.213 nan 8.360 nan 0.000 0.419 106 V N 3.411 123.372 119.914 0.078 0.000 2.638 106 V HA 0.970 5.090 4.120 0.000 0.000 0.306 106 V C -0.597 175.527 176.094 0.050 0.000 1.052 106 V CA 0.096 62.447 62.300 0.086 0.000 0.885 106 V CB 1.585 33.490 31.823 0.137 0.000 0.999 106 V HN 0.680 nan 8.190 nan 0.000 0.424 107 G N 4.375 113.197 108.800 0.038 0.000 2.482 107 G HA2 0.731 4.691 3.960 0.000 0.000 0.317 107 G HA3 0.731 4.691 3.960 0.000 0.000 0.317 107 G C -0.481 174.419 174.900 0.001 0.000 1.241 107 G CA -0.328 44.782 45.100 0.016 0.000 0.967 107 G HN 1.445 nan 8.290 nan 0.000 0.482 108 A N 1.431 124.244 122.820 -0.012 0.000 2.396 108 A HA 0.566 4.886 4.320 0.000 0.000 0.279 108 A C 0.934 178.509 177.584 -0.015 0.000 1.165 108 A CA -0.012 52.010 52.037 -0.024 0.000 0.824 108 A CB 0.290 19.271 19.000 -0.031 0.000 1.100 108 A HN 1.092 nan 8.150 nan 0.000 0.516 109 S N 2.000 117.691 115.700 -0.015 0.000 2.549 109 S HA 0.249 4.719 4.470 0.000 0.000 0.283 109 S C 0.763 175.357 174.600 -0.011 0.000 1.320 109 S CA -0.380 57.814 58.200 -0.010 0.000 1.058 109 S CB -0.076 63.118 63.200 -0.010 0.000 0.882 109 S HN 0.576 nan 8.310 nan 0.000 0.498 110 L N 5.315 126.533 121.223 -0.008 0.000 2.700 110 L HA 0.245 4.585 4.340 0.000 0.000 0.234 110 L C 2.458 179.324 176.870 -0.007 0.000 1.156 110 L CA -0.314 54.521 54.840 -0.008 0.000 0.946 110 L CB -0.294 41.761 42.059 -0.006 0.000 1.216 110 L HN 0.660 nan 8.230 nan 0.000 0.493 111 R N 1.379 121.874 120.500 -0.008 0.000 2.112 111 R HA -0.153 4.187 4.340 0.000 0.000 0.242 111 R C 1.227 177.522 176.300 -0.008 0.000 1.137 111 R CA 1.988 58.084 56.100 -0.008 0.000 0.944 111 R CB -0.134 30.160 30.300 -0.009 0.000 0.857 111 R HN 0.451 nan 8.270 nan 0.000 0.435 112 S N -1.892 113.802 115.700 -0.010 0.000 2.794 112 S HA 0.633 5.103 4.470 0.000 0.000 0.244 112 S C -0.484 174.110 174.600 -0.010 0.000 1.045 112 S CA -0.301 57.894 58.200 -0.009 0.000 1.114 112 S CB 1.190 64.385 63.200 -0.010 0.000 1.085 112 S HN 0.394 nan 8.310 nan 0.000 0.488 113 A N 1.180 123.994 122.820 -0.011 0.000 2.608 113 A HA 0.847 5.168 4.320 0.000 0.000 0.292 113 A C -0.272 177.306 177.584 -0.010 0.000 1.066 113 A CA -0.499 51.532 52.037 -0.011 0.000 0.676 113 A CB 0.888 19.880 19.000 -0.015 0.000 1.277 113 A HN 0.753 nan 8.150 nan 0.000 0.413 114 T N -0.998 113.551 114.554 -0.010 0.000 2.952 114 T HA 0.892 5.242 4.350 0.000 0.000 0.286 114 T C -0.112 174.582 174.700 -0.010 0.000 1.024 114 T CA -0.086 62.009 62.100 -0.009 0.000 1.029 114 T CB 1.779 70.643 68.868 -0.007 0.000 1.094 114 T HN 2.220 nan 8.240 nan 0.000 0.515 115 A N 1.221 124.035 122.820 -0.009 0.000 2.422 115 A HA 0.727 5.047 4.320 0.000 0.000 0.302 115 A C -0.624 176.956 177.584 -0.007 0.000 1.041 115 A CA -1.034 50.997 52.037 -0.010 0.000 0.708 115 A CB 1.566 20.560 19.000 -0.011 0.000 1.257 115 A HN 0.915 nan 8.150 nan 0.000 0.414 116 K N 2.119 122.515 120.400 -0.007 0.000 2.281 116 K HA 0.549 4.869 4.320 0.000 0.000 0.272 116 K C -1.243 175.354 176.600 -0.005 0.000 1.048 116 K CA -0.212 56.072 56.287 -0.005 0.000 0.898 116 K CB 0.894 33.391 32.500 -0.005 0.000 1.128 116 K HN 0.434 nan 8.250 nan 0.000 0.460 117 V N 4.065 123.978 119.914 -0.003 0.000 2.407 117 V HA 0.304 4.424 4.120 0.000 0.000 0.278 117 V C -0.301 175.793 176.094 0.000 0.000 1.037 117 V CA -0.526 61.773 62.300 -0.002 0.000 0.900 117 V CB 1.611 33.434 31.823 -0.001 0.000 0.983 117 V HN 0.801 nan 8.190 nan 0.000 0.459 118 T N 5.434 119.988 114.554 0.001 0.000 2.815 118 T HA 0.362 4.712 4.350 0.000 0.000 0.289 118 T C -0.254 174.449 174.700 0.005 0.000 1.000 118 T CA -0.908 61.193 62.100 0.003 0.000 0.958 118 T CB 1.029 69.898 68.868 0.002 0.000 0.944 118 T HN 0.447 nan 8.240 nan 0.000 0.442 119 K N 3.281 123.685 120.400 0.007 0.000 2.401 119 K HA 0.255 4.575 4.320 0.000 0.000 0.278 119 K C 1.134 177.740 176.600 0.011 0.000 1.018 119 K CA -0.177 56.116 56.287 0.009 0.000 0.981 119 K CB 0.254 32.760 32.500 0.009 0.000 0.933 119 K HN 0.784 nan 8.250 nan 0.000 0.477 120 T N 0.000 114.562 114.554 0.014 0.000 3.816 120 T HA 0.000 4.350 4.350 0.000 0.000 0.228 120 T CA 0.000 62.110 62.100 0.016 0.000 1.349 120 T CB 0.000 68.880 68.868 0.020 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658