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 3fac_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHCGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFC RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPWT 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.390 122.784 120.400 -0.010 0.000 2.174 2 K HA 0.805 5.125 4.320 -0.000 0.000 0.275 2 K C -0.525 176.064 176.600 -0.017 0.000 1.015 2 K CA -0.173 56.101 56.287 -0.022 0.000 0.933 2 K CB 1.386 33.875 32.500 -0.017 0.000 1.025 2 K HN 0.797 nan 8.250 nan 0.000 0.463 3 G N 1.604 110.384 108.800 -0.035 0.000 2.732 3 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 3 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 3 G C -1.179 173.702 174.900 -0.032 0.000 1.456 3 G CA -0.572 44.510 45.100 -0.030 0.000 1.050 3 G HN 0.626 nan 8.290 nan 0.000 0.525 4 T N -1.389 113.158 114.554 -0.012 0.000 2.903 4 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 4 T C 0.746 175.459 174.700 0.022 0.000 1.093 4 T CA -0.551 61.547 62.100 -0.005 0.000 1.002 4 T CB 0.875 69.735 68.868 -0.013 0.000 1.127 4 T HN 1.306 nan 8.240 nan 0.000 0.488 5 C N 1.080 120.404 119.300 0.040 0.000 2.560 5 C HA 0.545 5.005 4.460 -0.000 0.000 0.334 5 C C 1.948 176.994 174.990 0.092 0.000 1.404 5 C CA -0.183 58.886 59.018 0.085 0.000 2.410 5 C CB -0.808 26.996 27.740 0.106 0.000 2.268 5 C HN 1.143 nan 8.230 nan 0.000 0.673 6 H N 0.039 119.133 119.070 0.040 0.000 2.363 6 H HA -0.069 4.487 4.556 0.000 0.000 0.301 6 H C 2.169 177.514 175.328 0.029 0.000 1.074 6 H CA 2.697 58.764 56.048 0.031 0.000 1.354 6 H CB -0.365 29.416 29.762 0.032 0.000 1.397 6 H HN 0.880 nan 8.280 nan 0.000 0.516 7 C N -0.991 118.372 119.300 0.105 0.000 2.403 7 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 7 C C 2.523 177.502 174.990 -0.019 0.000 1.248 7 C CA 0.781 59.828 59.018 0.049 0.000 1.762 7 C CB -1.164 26.626 27.740 0.084 0.000 2.014 7 C HN 0.857 nan 8.230 nan 0.000 0.486 8 G N 0.186 108.978 108.800 -0.014 0.000 2.217 8 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.246 8 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.246 8 G C 1.171 176.067 174.900 -0.007 0.000 0.990 8 G CA 0.886 45.970 45.100 -0.028 0.000 0.627 8 G HN 1.250 nan 8.290 nan 0.000 0.522 9 A N -0.440 122.386 122.820 0.011 0.000 1.908 9 A HA 0.385 4.705 4.320 -0.000 0.000 0.218 9 A C 1.367 178.958 177.584 0.011 0.000 1.181 9 A CA 2.082 54.128 52.037 0.016 0.000 0.627 9 A CB -0.128 18.892 19.000 0.034 0.000 0.818 9 A HN 1.179 nan 8.150 nan 0.000 0.445 10 V N 0.564 120.489 119.914 0.018 0.000 2.398 10 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 10 V C -0.221 175.867 176.094 -0.011 0.000 1.026 10 V CA -0.616 61.687 62.300 0.006 0.000 0.868 10 V CB 1.369 33.209 31.823 0.030 0.000 0.982 10 V HN 0.530 nan 8.190 nan 0.000 0.443 11 E N 4.850 125.029 120.200 -0.034 0.000 2.266 11 E HA 0.738 5.088 4.350 -0.000 0.000 0.268 11 E C -1.349 175.202 176.600 -0.082 0.000 0.879 11 E CA -0.665 55.706 56.400 -0.048 0.000 0.762 11 E CB 2.492 32.166 29.700 -0.042 0.000 1.199 11 E HN 0.761 nan 8.360 nan 0.000 0.422 12 I N -0.507 120.003 120.570 -0.100 0.000 3.174 12 I HA 0.661 4.831 4.170 -0.000 0.000 0.313 12 I C -1.192 174.851 176.117 -0.124 0.000 1.155 12 I CA -0.880 60.329 61.300 -0.151 0.000 0.977 12 I CB 2.374 40.228 38.000 -0.243 0.000 1.248 12 I HN 0.502 nan 8.210 nan 0.000 0.453 13 E N 2.176 122.293 120.200 -0.139 0.000 2.263 13 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 13 E C -2.079 174.448 176.600 -0.121 0.000 0.884 13 E CA -0.729 55.609 56.400 -0.103 0.000 0.766 13 E CB 2.883 32.535 29.700 -0.080 0.000 1.196 13 E HN 0.664 nan 8.360 nan 0.000 0.416 14 V N 3.133 122.988 119.914 -0.100 0.000 3.087 14 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 14 V C -1.825 174.226 176.094 -0.072 0.000 1.187 14 V CA -0.577 61.664 62.300 -0.099 0.000 0.999 14 V CB 2.287 34.030 31.823 -0.134 0.000 1.049 14 V HN 0.689 nan 8.190 nan 0.000 0.431 15 E N 4.962 125.124 120.200 -0.063 0.000 2.129 15 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 15 E C -0.807 175.749 176.600 -0.073 0.000 0.900 15 E CA -0.375 55.989 56.400 -0.061 0.000 0.755 15 E CB 1.880 31.553 29.700 -0.044 0.000 1.117 15 E HN 0.639 nan 8.360 nan 0.000 0.410 16 L N 3.274 124.427 121.223 -0.117 0.000 2.453 16 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 16 L C 1.842 178.644 176.870 -0.113 0.000 1.182 16 L CA -0.324 54.425 54.840 -0.151 0.000 0.858 16 L CB 0.279 42.155 42.059 -0.306 0.000 1.120 16 L HN 0.466 nan 8.230 nan 0.000 0.474 17 L N 3.303 124.478 121.223 -0.081 0.000 1.990 17 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 17 L C 1.014 177.845 176.870 -0.064 0.000 1.072 17 L CA 2.030 56.837 54.840 -0.055 0.000 0.755 17 L CB -0.323 41.715 42.059 -0.034 0.000 0.889 17 L HN 0.845 nan 8.230 nan 0.000 0.432 18 N N -0.455 118.193 118.700 -0.086 0.000 2.697 18 N HA 0.360 5.100 4.740 -0.000 0.000 0.253 18 N C 0.069 175.510 175.510 -0.116 0.000 1.604 18 N CA 0.525 53.530 53.050 -0.076 0.000 0.772 18 N CB 0.285 38.749 38.487 -0.038 0.000 1.267 18 N HN 0.589 nan 8.380 nan 0.000 0.510 19 G N 0.895 109.572 108.800 -0.204 0.000 2.581 19 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.291 19 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.291 19 G C 0.268 174.875 174.900 -0.488 0.000 1.277 19 G CA 0.646 45.539 45.100 -0.345 0.000 0.959 19 G HN 0.331 nan 8.290 nan 0.000 0.554 20 F N 1.772 121.728 119.950 0.009 0.000 2.664 20 F HA 0.513 5.040 4.527 -0.000 0.000 0.303 20 F C 2.509 178.314 175.800 0.009 0.000 1.092 20 F CA 0.874 58.880 58.000 0.010 0.000 1.305 20 F CB -0.037 38.966 39.000 0.005 0.000 1.054 20 F HN 0.600 nan 8.300 nan 0.000 0.565 21 A N 0.891 123.782 122.820 0.118 0.000 1.948 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 A C 1.601 179.223 177.584 0.064 0.000 1.177 21 A CA 2.292 54.377 52.037 0.081 0.000 0.636 21 A CB -0.852 18.176 19.000 0.047 0.000 0.815 21 A HN 0.475 nan 8.150 nan 0.000 0.449 22 D N -0.713 119.717 120.400 0.050 0.000 2.342 22 D HA 0.453 5.093 4.640 -0.000 0.000 0.221 22 D C 0.524 176.860 176.300 0.061 0.000 1.101 22 D CA 0.255 54.283 54.000 0.046 0.000 0.837 22 D CB -0.394 40.425 40.800 0.032 0.000 0.938 22 D HN 0.418 nan 8.370 nan 0.000 0.508 23 A N 1.371 124.241 122.820 0.085 0.000 2.565 23 A HA 0.406 4.726 4.320 -0.000 0.000 0.237 23 A C 0.623 178.231 177.584 0.040 0.000 1.053 23 A CA 0.029 52.120 52.037 0.091 0.000 0.755 23 A CB 0.017 19.093 19.000 0.127 0.000 0.980 23 A HN 0.564 nan 8.150 nan 0.000 0.506 24 R N 1.178 121.694 120.500 0.026 0.000 2.728 24 R HA 0.659 4.999 4.340 -0.000 0.000 0.274 24 R C -1.377 174.882 176.300 -0.069 0.000 1.030 24 R CA -1.021 55.061 56.100 -0.030 0.000 0.876 24 R CB 1.207 31.521 30.300 0.022 0.000 1.259 24 R HN 0.584 nan 8.270 nan 0.000 0.468 25 R N 0.539 120.927 120.500 -0.186 0.000 2.393 25 R HA 0.378 4.718 4.340 -0.000 0.000 0.315 25 R C -0.737 175.605 176.300 0.070 0.000 0.952 25 R CA -0.750 55.211 56.100 -0.232 0.000 0.842 25 R CB 1.990 31.768 30.300 -0.870 0.000 1.163 25 R HN 0.662 nan 8.270 nan 0.000 0.450 26 C N 3.345 122.729 119.300 0.139 0.000 2.527 26 C HA 0.152 4.612 4.460 -0.000 0.000 0.396 26 C C 1.227 176.413 174.990 0.328 0.000 1.289 26 C CA -0.298 58.850 59.018 0.217 0.000 2.047 26 C CB 0.048 27.878 27.740 0.149 0.000 2.568 26 C HN 0.926 nan 8.230 nan 0.000 0.573 27 D N 3.774 124.361 120.400 0.311 0.000 2.463 27 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 27 D C 0.774 177.116 176.300 0.070 0.000 1.174 27 D CA -0.196 53.919 54.000 0.193 0.000 0.829 27 D CB -0.924 39.870 40.800 -0.010 0.000 0.993 27 D HN 0.744 nan 8.370 nan 0.000 0.497 28 C N 0.041 119.403 119.300 0.103 0.000 2.705 28 C HA 0.420 4.880 4.460 -0.000 0.000 0.382 28 C C 2.545 177.573 174.990 0.064 0.000 1.322 28 C CA 0.014 59.089 59.018 0.094 0.000 2.290 28 C CB 0.498 28.334 27.740 0.160 0.000 2.650 28 C HN 0.317 nan 8.230 nan 0.000 0.695 29 S N 1.161 116.892 115.700 0.052 0.000 2.400 29 S HA -0.300 4.170 4.470 -0.000 0.000 0.234 29 S C 1.330 175.942 174.600 0.020 0.000 1.049 29 S CA 2.148 60.354 58.200 0.011 0.000 1.039 29 S CB -0.810 62.384 63.200 -0.011 0.000 0.856 29 S HN 1.012 nan 8.310 nan 0.000 0.465 30 F N 1.764 121.635 119.950 -0.132 0.000 2.123 30 F HA 0.149 4.676 4.527 -0.000 0.000 0.289 30 F C 2.567 178.279 175.800 -0.146 0.000 1.099 30 F CA 0.189 58.074 58.000 -0.191 0.000 1.234 30 F CB -1.020 37.848 39.000 -0.219 0.000 1.034 30 F HN 0.307 nan 8.300 nan 0.000 0.479 31 C N 2.268 121.413 119.300 -0.257 0.000 2.411 31 C HA -0.175 4.285 4.460 -0.000 0.000 0.279 31 C C 2.847 177.717 174.990 -0.201 0.000 1.288 31 C CA 1.336 60.142 59.018 -0.353 0.000 1.764 31 C CB -1.696 25.985 27.740 -0.097 0.000 1.974 31 C HN 0.564 nan 8.230 nan 0.000 0.498 32 R N 1.302 121.763 120.500 -0.065 0.000 2.120 32 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 32 R C 2.058 178.316 176.300 -0.069 0.000 1.123 32 R CA 1.363 57.476 56.100 0.022 0.000 0.975 32 R CB -0.493 29.802 30.300 -0.009 0.000 0.866 32 R HN 0.488 nan 8.270 nan 0.000 0.446 33 R N 0.290 120.683 120.500 -0.179 0.000 2.119 33 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 33 R C 2.338 178.470 176.300 -0.280 0.000 1.088 33 R CA 1.076 57.053 56.100 -0.206 0.000 0.984 33 R CB -0.043 30.137 30.300 -0.201 0.000 0.884 33 R HN 0.281 nan 8.270 nan 0.000 0.447 34 R N -0.567 119.667 120.500 -0.444 0.000 2.119 34 R HA 0.017 4.357 4.340 -0.000 0.000 0.222 34 R C 1.452 177.618 176.300 -0.224 0.000 1.088 34 R CA 0.860 56.698 56.100 -0.436 0.000 0.984 34 R CB 0.001 29.851 30.300 -0.749 0.000 0.884 34 R HN 0.391 nan 8.270 nan 0.000 0.447 35 G N 0.583 109.285 108.800 -0.163 0.000 2.205 35 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 35 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 35 G C 0.320 175.181 174.900 -0.065 0.000 0.977 35 G CA 0.572 45.640 45.100 -0.054 0.000 0.652 35 G HN 0.596 nan 8.290 nan 0.000 0.539 36 A N -0.564 122.225 122.820 -0.053 0.000 2.296 36 A HA 0.726 5.046 4.320 -0.000 0.000 0.264 36 A C 0.466 178.062 177.584 0.019 0.000 1.097 36 A CA -0.065 51.996 52.037 0.040 0.000 0.811 36 A CB 0.445 19.588 19.000 0.238 0.000 1.072 36 A HN 0.743 nan 8.150 nan 0.000 0.495 37 I N 0.748 121.348 120.570 0.049 0.000 2.336 37 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 37 I C 0.485 176.687 176.117 0.143 0.000 0.991 37 I CA -0.081 61.237 61.300 0.031 0.000 1.227 37 I CB 1.507 39.502 38.000 -0.009 0.000 1.366 37 I HN 0.662 nan 8.210 nan 0.000 0.466 38 A N 5.086 128.008 122.820 0.170 0.000 2.355 38 A HA 0.941 5.261 4.320 -0.000 0.000 0.324 38 A C -0.593 177.096 177.584 0.176 0.000 1.117 38 A CA -0.526 51.653 52.037 0.236 0.000 0.785 38 A CB 1.564 20.790 19.000 0.376 0.000 1.254 38 A HN 0.781 nan 8.150 nan 0.000 0.453 39 A N 0.589 123.500 122.820 0.152 0.000 2.354 39 A HA 0.794 5.114 4.320 -0.000 0.000 0.321 39 A C 0.106 177.724 177.584 0.057 0.000 1.125 39 A CA -0.479 51.603 52.037 0.075 0.000 0.799 39 A CB 0.767 19.764 19.000 -0.005 0.000 1.293 39 A HN 0.813 nan 8.150 nan 0.000 0.452 40 T N 1.260 115.826 114.554 0.019 0.000 2.897 40 T HA 0.600 4.950 4.350 -0.000 0.000 0.294 40 T C 0.064 174.767 174.700 0.005 0.000 1.004 40 T CA 0.508 62.624 62.100 0.026 0.000 1.106 40 T CB 1.129 70.007 68.868 0.017 0.000 0.949 40 T HN 1.317 nan 8.240 nan 0.000 0.520 41 A N 3.065 125.915 122.820 0.050 0.000 2.486 41 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 41 A C -0.261 177.377 177.584 0.091 0.000 1.048 41 A CA -0.892 51.178 52.037 0.056 0.000 0.696 41 A CB 1.334 20.377 19.000 0.071 0.000 1.278 41 A HN 0.769 nan 8.150 nan 0.000 0.405 42 R N 1.063 121.594 120.500 0.051 0.000 2.582 42 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 42 R C 0.863 177.204 176.300 0.069 0.000 1.078 42 R CA -0.423 55.689 56.100 0.021 0.000 1.127 42 R CB 0.444 30.743 30.300 -0.002 0.000 1.038 42 R HN 0.784 nan 8.270 nan 0.000 0.500 43 L N 0.951 122.141 121.223 -0.054 0.000 2.079 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 43 L C 2.115 179.046 176.870 0.102 0.000 1.081 43 L CA 1.782 56.586 54.840 -0.061 0.000 0.752 43 L CB -0.327 41.619 42.059 -0.189 0.000 0.896 43 L HN 0.728 nan 8.230 nan 0.000 0.433 44 S N -2.374 113.348 115.700 0.037 0.000 2.603 44 S HA -0.036 4.434 4.470 -0.000 0.000 0.220 44 S C 1.013 175.627 174.600 0.024 0.000 0.967 44 S CA 0.332 58.549 58.200 0.028 0.000 0.920 44 S CB -0.090 63.113 63.200 0.004 0.000 0.773 44 S HN 0.358 nan 8.310 nan 0.000 0.529 45 D N 0.787 121.210 120.400 0.038 0.000 2.398 45 D HA 0.308 4.948 4.640 -0.000 0.000 0.210 45 D C 0.006 176.298 176.300 -0.013 0.000 1.094 45 D CA 0.016 54.021 54.000 0.008 0.000 0.839 45 D CB 0.605 41.405 40.800 0.001 0.000 0.963 45 D HN 0.400 nan 8.370 nan 0.000 0.506 46 L N 0.687 121.915 121.223 0.008 0.000 2.346 46 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 46 L C -0.901 175.870 176.870 -0.165 0.000 1.006 46 L CA -0.699 54.062 54.840 -0.132 0.000 0.817 46 L CB 2.067 43.960 42.059 -0.275 0.000 1.272 46 L HN -0.261 nan 8.230 nan 0.000 0.421 47 R N 3.777 124.144 120.500 -0.223 0.000 2.584 47 R HA 0.500 4.840 4.340 -0.000 0.000 0.276 47 R C -2.010 174.150 176.300 -0.232 0.000 1.046 47 R CA -0.650 55.334 56.100 -0.194 0.000 0.906 47 R CB 2.166 32.399 30.300 -0.112 0.000 1.215 47 R HN 0.468 nan 8.270 nan 0.000 0.449 48 V N 5.123 124.897 119.914 -0.234 0.000 2.455 48 V HA 0.078 4.198 4.120 -0.000 0.000 0.273 48 V C 1.195 177.211 176.094 -0.130 0.000 1.045 48 V CA -0.148 62.030 62.300 -0.204 0.000 0.976 48 V CB 1.408 33.111 31.823 -0.201 0.000 0.993 48 V HN 0.718 nan 8.190 nan 0.000 0.475 49 V N 4.905 124.754 119.914 -0.109 0.000 2.535 49 V HA 0.135 4.255 4.120 -0.000 0.000 0.246 49 V C 0.919 176.976 176.094 -0.060 0.000 1.045 49 V CA 1.254 63.509 62.300 -0.076 0.000 1.058 49 V CB -0.312 31.471 31.823 -0.066 0.000 0.689 49 V HN 0.894 nan 8.190 nan 0.000 0.461 50 R N -2.096 118.369 120.500 -0.060 0.000 2.690 50 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 50 R C 0.356 176.632 176.300 -0.039 0.000 1.037 50 R CA 0.230 56.304 56.100 -0.043 0.000 0.877 50 R CB 1.419 31.700 30.300 -0.033 0.000 1.255 50 R HN 0.277 nan 8.270 nan 0.000 0.467 51 G N 0.814 109.598 108.800 -0.027 0.000 2.143 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.249 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.249 51 G C 0.748 175.635 174.900 -0.021 0.000 0.981 51 G CA 0.664 45.755 45.100 -0.015 0.000 0.665 51 G HN 0.908 nan 8.290 nan 0.000 0.528 52 A N 0.700 123.495 122.820 -0.042 0.000 1.978 52 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 52 A C 2.135 179.701 177.584 -0.029 0.000 1.170 52 A CA 2.252 54.252 52.037 -0.061 0.000 0.636 52 A CB -0.253 18.698 19.000 -0.082 0.000 0.810 52 A HN 1.059 nan 8.150 nan 0.000 0.448 53 E N 0.220 120.413 120.200 -0.012 0.000 2.516 53 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 53 E C 0.863 177.471 176.600 0.015 0.000 1.069 53 E CA 0.821 57.224 56.400 0.006 0.000 0.876 53 E CB -0.741 28.963 29.700 0.006 0.000 0.843 53 E HN 0.686 nan 8.360 nan 0.000 0.530 54 N N 0.477 119.186 118.700 0.014 0.000 2.203 54 N HA 0.119 4.859 4.740 -0.000 0.000 0.207 54 N C -0.427 175.101 175.510 0.030 0.000 1.130 54 N CA -0.142 52.925 53.050 0.028 0.000 0.861 54 N CB 0.404 38.911 38.487 0.034 0.000 1.005 54 N HN 0.143 nan 8.380 nan 0.000 0.507 55 L N 1.638 122.874 121.223 0.022 0.000 2.275 55 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 55 L C 0.015 176.887 176.870 0.004 0.000 1.046 55 L CA -0.210 54.648 54.840 0.031 0.000 0.805 55 L CB 1.597 43.681 42.059 0.041 0.000 1.193 55 L HN -0.097 nan 8.230 nan 0.000 0.426 56 T N 4.140 118.550 114.554 -0.240 0.000 2.882 56 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 56 T C -0.348 174.154 174.700 -0.331 0.000 0.992 56 T CA -0.383 61.486 62.100 -0.385 0.000 1.076 56 T CB 1.632 70.021 68.868 -0.799 0.000 0.961 56 T HN 0.212 nan 8.240 nan 0.000 0.490 57 L N 3.586 124.734 121.223 -0.124 0.000 2.325 57 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 57 L C -1.429 175.438 176.870 -0.004 0.000 1.023 57 L CA -0.948 53.796 54.840 -0.160 0.000 0.811 57 L CB 1.014 43.018 42.059 -0.091 0.000 1.249 57 L HN 0.680 nan 8.230 nan 0.000 0.431 58 Y N 3.586 123.799 120.300 -0.146 0.000 2.386 58 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 58 Y C -1.338 174.549 175.900 -0.021 0.000 1.002 58 Y CA -0.510 57.593 58.100 0.005 0.000 1.068 58 Y CB 1.556 40.125 38.460 0.183 0.000 1.203 58 Y HN 0.751 nan 8.280 nan 0.000 0.443 59 Q N 6.411 125.870 119.800 -0.569 0.000 2.359 59 Q HA 0.605 4.945 4.340 -0.000 0.000 0.274 59 Q C -1.613 174.055 176.000 -0.554 0.000 1.074 59 Q CA -0.917 54.554 55.803 -0.552 0.000 0.810 59 Q CB 3.034 31.557 28.738 -0.358 0.000 1.342 59 Q HN 0.656 nan 8.270 nan 0.000 0.427 60 F N -1.406 118.215 119.950 -0.549 0.000 2.754 60 F HA 0.850 5.377 4.527 -0.000 0.000 0.320 60 F C 0.721 176.392 175.800 -0.215 0.000 1.156 60 F CA -0.205 57.561 58.000 -0.389 0.000 0.950 60 F CB 0.240 38.978 39.000 -0.437 0.000 1.388 60 F HN 0.741 nan 8.300 nan 0.000 0.485 61 G N 0.972 109.818 108.800 0.076 0.000 2.651 61 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.315 61 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.315 61 G C 0.987 175.820 174.900 -0.111 0.000 1.258 61 G CA 1.846 46.942 45.100 -0.005 0.000 1.002 61 G HN 1.874 nan 8.290 nan 0.000 0.551 62 T N -0.957 113.511 114.554 -0.144 0.000 3.077 62 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 62 T C 1.397 175.997 174.700 -0.167 0.000 1.146 62 T CA 1.553 63.576 62.100 -0.128 0.000 1.091 62 T CB -0.302 68.500 68.868 -0.110 0.000 0.892 62 T HN 1.236 nan 8.240 nan 0.000 0.533 63 R N -0.061 120.287 120.500 -0.253 0.000 3.722 63 R HA -0.178 4.162 4.340 -0.000 0.000 0.284 63 R C 0.781 176.943 176.300 -0.230 0.000 1.165 63 R CA 0.969 56.909 56.100 -0.266 0.000 0.779 63 R CB -2.661 27.530 30.300 -0.182 0.000 1.179 63 R HN 0.521 nan 8.270 nan 0.000 0.491 64 T N -0.919 113.498 114.554 -0.229 0.000 3.009 64 T HA 0.178 4.528 4.350 -0.000 0.000 0.258 64 T C 1.078 175.653 174.700 -0.208 0.000 1.063 64 T CA 0.876 62.871 62.100 -0.175 0.000 1.139 64 T CB 0.243 69.032 68.868 -0.131 0.000 0.890 64 T HN 0.523 nan 8.240 nan 0.000 0.471 65 A N 1.561 124.207 122.820 -0.290 0.000 2.286 65 A HA 0.617 4.937 4.320 -0.000 0.000 0.286 65 A C -0.187 177.079 177.584 -0.531 0.000 1.097 65 A CA -0.466 51.358 52.037 -0.356 0.000 0.821 65 A CB 0.482 19.276 19.000 -0.344 0.000 1.076 65 A HN 0.307 nan 8.150 nan 0.000 0.490 66 K N 1.635 121.655 120.400 -0.634 0.000 2.502 66 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 66 K C -1.528 174.435 176.600 -1.063 0.000 0.947 66 K CA -0.511 55.256 56.287 -0.866 0.000 0.834 66 K CB 1.360 33.342 32.500 -0.863 0.000 1.112 66 K HN 0.769 nan 8.250 nan 0.000 0.427 67 H N 2.075 120.840 119.070 -0.508 0.000 2.459 67 H HA 0.304 4.860 4.556 -0.000 0.000 0.332 67 H C -0.685 174.518 175.328 -0.208 0.000 1.094 67 H CA -0.347 55.650 56.048 -0.084 0.000 1.224 67 H CB 1.071 31.015 29.762 0.304 0.000 1.449 67 H HN 0.410 nan 8.280 nan 0.000 0.484 68 W N 4.276 125.784 121.300 0.346 0.000 2.736 68 W HA 0.321 4.981 4.660 0.000 0.000 0.335 68 W C -0.665 176.048 176.519 0.324 0.000 1.059 68 W CA -0.794 56.622 57.345 0.120 0.000 1.226 68 W CB 1.607 30.965 29.460 -0.170 0.000 1.416 68 W HN 0.483 nan 8.180 nan 0.000 0.505 69 F N 0.012 120.211 119.950 0.415 0.000 2.686 69 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 69 F C -1.013 174.921 175.800 0.224 0.000 1.128 69 F CA -1.759 56.425 58.000 0.307 0.000 0.946 69 F CB 0.296 39.459 39.000 0.272 0.000 1.336 69 F HN 0.169 nan 8.300 nan 0.000 0.457 70 C N 4.020 123.589 119.300 0.448 0.000 2.482 70 C HA 0.345 4.805 4.460 -0.000 0.000 0.378 70 C C 2.042 177.246 174.990 0.356 0.000 1.284 70 C CA -0.317 58.872 59.018 0.286 0.000 1.826 70 C CB -0.429 27.440 27.740 0.215 0.000 2.473 70 C HN 0.986 nan 8.230 nan 0.000 0.562 71 R N 3.231 123.863 120.500 0.220 0.000 2.249 71 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 71 R C 1.059 177.472 176.300 0.188 0.000 1.121 71 R CA 1.938 58.174 56.100 0.227 0.000 0.997 71 R CB -0.608 29.762 30.300 0.117 0.000 0.867 71 R HN 0.729 nan 8.270 nan 0.000 0.465 72 T N 0.734 115.382 114.554 0.157 0.000 2.904 72 T HA -0.046 4.304 4.350 -0.000 0.000 0.243 72 T C 2.080 176.853 174.700 0.122 0.000 1.024 72 T CA 1.022 63.194 62.100 0.120 0.000 1.158 72 T CB -0.111 68.814 68.868 0.095 0.000 0.867 72 T HN 0.629 nan 8.240 nan 0.000 0.429 73 C N 1.232 120.615 119.300 0.140 0.000 2.673 73 C HA 0.665 5.125 4.460 -0.000 0.000 0.264 73 C C 2.130 177.186 174.990 0.109 0.000 1.304 73 C CA -0.369 58.724 59.018 0.126 0.000 1.727 73 C CB -0.961 26.878 27.740 0.164 0.000 1.932 73 C HN 0.758 nan 8.230 nan 0.000 0.563 74 G N 1.326 110.224 108.800 0.164 0.000 2.148 74 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 74 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 74 G C -0.226 174.749 174.900 0.125 0.000 0.981 74 G CA 0.285 45.456 45.100 0.117 0.000 0.670 74 G HN 0.551 nan 8.290 nan 0.000 0.528 75 I N 0.835 121.521 120.570 0.193 0.000 2.471 75 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 75 I C 0.800 177.105 176.117 0.313 0.000 1.079 75 I CA -1.580 59.841 61.300 0.200 0.000 1.398 75 I CB 0.096 38.195 38.000 0.165 0.000 1.403 75 I HN 0.232 nan 8.210 nan 0.000 0.530 76 Y N 6.969 127.378 120.300 0.182 0.000 2.436 76 Y HA 0.159 4.709 4.550 0.000 0.000 0.336 76 Y C 1.285 177.336 175.900 0.251 0.000 1.049 76 Y CA -0.132 58.120 58.100 0.253 0.000 1.294 76 Y CB 0.973 39.531 38.460 0.164 0.000 1.179 76 Y HN 0.767 nan 8.280 nan 0.000 0.520 77 T N 2.119 116.639 114.554 -0.056 0.000 2.988 77 T HA 0.161 4.511 4.350 -0.000 0.000 0.240 77 T C 0.114 174.681 174.700 -0.221 0.000 1.014 77 T CA 1.077 63.112 62.100 -0.108 0.000 1.155 77 T CB -0.253 68.726 68.868 0.184 0.000 0.872 77 T HN 0.849 nan 8.240 nan 0.000 0.440 78 H N 0.288 119.280 119.070 -0.129 0.000 2.950 78 H HA 0.510 5.066 4.556 -0.000 0.000 0.307 78 H C -1.577 174.229 175.328 0.797 0.000 1.403 78 H CA -0.895 55.246 56.048 0.156 0.000 1.145 78 H CB 0.695 30.426 29.762 -0.052 0.000 1.844 78 H HN 0.638 nan 8.280 nan 0.000 0.515 79 H N -0.213 119.255 119.070 0.663 0.000 3.046 79 H HA 0.291 4.847 4.556 -0.000 0.000 0.363 79 H C -1.351 174.348 175.328 0.618 0.000 1.203 79 H CA -0.749 55.652 56.048 0.588 0.000 1.169 79 H CB 2.060 32.160 29.762 0.564 0.000 1.851 79 H HN 0.709 nan 8.280 nan 0.000 0.546 80 Q N 2.924 122.949 119.800 0.373 0.000 2.314 80 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 80 Q C -0.401 175.586 176.000 -0.022 0.000 0.975 80 Q CA -0.654 55.238 55.803 0.147 0.000 0.933 80 Q CB 0.699 29.505 28.738 0.113 0.000 1.195 80 Q HN 0.514 nan 8.270 nan 0.000 0.426 81 R N 2.432 122.891 120.500 -0.069 0.000 2.698 81 R HA -0.062 4.278 4.340 -0.000 0.000 0.266 81 R C 1.108 177.414 176.300 0.010 0.000 1.026 81 R CA 0.204 56.320 56.100 0.027 0.000 1.102 81 R CB 0.525 30.835 30.300 0.016 0.000 0.978 81 R HN 0.690 nan 8.270 nan 0.000 0.436 82 R N 1.368 121.897 120.500 0.049 0.000 2.062 82 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 82 R C 1.991 178.290 176.300 -0.001 0.000 1.125 82 R CA 1.787 57.883 56.100 -0.007 0.000 0.966 82 R CB -0.093 30.205 30.300 -0.004 0.000 0.861 82 R HN 0.785 nan 8.270 nan 0.000 0.433 83 S N 0.114 115.832 115.700 0.031 0.000 2.370 83 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 83 S C 0.827 175.430 174.600 0.005 0.000 1.033 83 S CA 1.128 59.342 58.200 0.024 0.000 1.011 83 S CB -0.235 62.992 63.200 0.046 0.000 0.852 83 S HN 0.345 nan 8.310 nan 0.000 0.457 84 N N 1.494 120.193 118.700 -0.002 0.000 2.664 84 N HA 0.463 5.203 4.740 -0.000 0.000 0.257 84 N C -2.799 172.678 175.510 -0.054 0.000 1.108 84 N CA -2.263 50.772 53.050 -0.024 0.000 0.822 84 N CB 1.682 40.159 38.487 -0.017 0.000 1.199 84 N HN -0.101 nan 8.380 nan 0.000 0.529 85 P HA -0.057 nan 4.420 nan 0.000 0.229 85 P C 0.441 177.666 177.300 -0.124 0.000 1.150 85 P CA 0.891 63.938 63.100 -0.088 0.000 0.765 85 P CB 0.415 32.075 31.700 -0.068 0.000 0.783 86 E N -0.179 119.955 120.200 -0.110 0.000 2.479 86 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 86 E C 0.621 177.120 176.600 -0.168 0.000 1.049 86 E CA 0.381 56.706 56.400 -0.125 0.000 0.870 86 E CB 0.181 29.835 29.700 -0.076 0.000 0.944 86 E HN 0.568 nan 8.360 nan 0.000 0.492 87 E N -1.035 119.055 120.200 -0.183 0.000 2.393 87 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 87 E C -1.064 175.416 176.600 -0.200 0.000 0.918 87 E CA -0.850 55.448 56.400 -0.170 0.000 0.773 87 E CB 1.088 30.752 29.700 -0.060 0.000 1.275 87 E HN -0.234 nan 8.360 nan 0.000 0.451 88 Y N -0.033 120.262 120.300 -0.007 0.000 2.496 88 Y HA 0.613 5.163 4.550 0.000 0.000 0.331 88 Y C 0.739 176.595 175.900 -0.072 0.000 1.140 88 Y CA -0.191 57.902 58.100 -0.012 0.000 1.166 88 Y CB 2.249 40.756 38.460 0.079 0.000 1.249 88 Y HN 0.722 nan 8.280 nan 0.000 0.479 89 G N 0.441 109.247 108.800 0.010 0.000 2.416 89 G HA2 0.590 4.550 3.960 -0.000 0.000 0.329 89 G HA3 0.590 4.550 3.960 -0.000 0.000 0.329 89 G C -1.830 173.233 174.900 0.273 0.000 1.173 89 G CA -0.640 44.503 45.100 0.072 0.000 0.929 89 G HN 0.429 nan 8.290 nan 0.000 0.475 90 V N 2.202 122.258 119.914 0.236 0.000 2.638 90 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 90 V C -0.247 175.906 176.094 0.098 0.000 1.052 90 V CA -1.394 60.982 62.300 0.126 0.000 0.885 90 V CB 1.880 33.727 31.823 0.040 0.000 0.999 90 V HN 0.762 nan 8.190 nan 0.000 0.424 91 N N 3.327 121.967 118.700 -0.101 0.000 2.400 91 N HA -0.018 4.722 4.740 -0.000 0.000 0.278 91 N C 1.317 176.855 175.510 0.047 0.000 1.247 91 N CA 0.458 53.484 53.050 -0.040 0.000 0.970 91 N CB 1.477 39.802 38.487 -0.270 0.000 1.312 91 N HN 0.738 nan 8.380 nan 0.000 0.488 92 V N 3.094 123.082 119.914 0.123 0.000 2.453 92 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 92 V C 1.966 178.113 176.094 0.089 0.000 1.068 92 V CA 2.101 64.497 62.300 0.160 0.000 1.070 92 V CB -1.164 30.778 31.823 0.199 0.000 0.664 92 V HN 0.558 nan 8.190 nan 0.000 0.461 93 A N 1.242 124.098 122.820 0.060 0.000 2.121 93 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 93 A C 2.119 179.726 177.584 0.038 0.000 1.154 93 A CA 1.689 53.748 52.037 0.037 0.000 0.679 93 A CB -0.777 18.248 19.000 0.042 0.000 0.795 93 A HN 0.993 nan 8.150 nan 0.000 0.458 94 I N -3.171 117.420 120.570 0.035 0.000 3.578 94 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 94 I C -0.087 176.044 176.117 0.023 0.000 1.280 94 I CA -0.125 61.191 61.300 0.027 0.000 1.347 94 I CB -0.121 37.884 38.000 0.008 0.000 1.051 94 I HN -0.012 nan 8.210 nan 0.000 0.460 95 L N 3.128 124.376 121.223 0.042 0.000 2.361 95 L HA 0.210 4.550 4.340 -0.000 0.000 0.278 95 L C 0.592 177.484 176.870 0.037 0.000 1.113 95 L CA -0.028 54.845 54.840 0.055 0.000 0.849 95 L CB 0.375 42.514 42.059 0.134 0.000 1.155 95 L HN 0.296 nan 8.230 nan 0.000 0.452 96 E N 3.317 123.531 120.200 0.023 0.000 2.729 96 E HA 0.045 4.395 4.350 -0.000 0.000 0.246 96 E C 1.092 177.697 176.600 0.008 0.000 0.984 96 E CA 0.878 57.285 56.400 0.011 0.000 0.951 96 E CB 0.178 29.881 29.700 0.005 0.000 0.914 96 E HN 0.846 nan 8.360 nan 0.000 0.509 97 G N 2.840 111.636 108.800 -0.006 0.000 2.141 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 97 G C -0.116 174.755 174.900 -0.049 0.000 0.984 97 G CA 0.019 45.108 45.100 -0.019 0.000 0.660 97 G HN 0.524 nan 8.290 nan 0.000 0.525 98 V N 1.614 121.495 119.914 -0.056 0.000 2.334 98 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 98 V C 0.007 176.046 176.094 -0.092 0.000 1.016 98 V CA -1.193 61.035 62.300 -0.120 0.000 0.832 98 V CB 1.607 33.340 31.823 -0.151 0.000 0.999 98 V HN 0.355 nan 8.190 nan 0.000 0.439 99 N N 7.846 126.485 118.700 -0.102 0.000 2.439 99 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 99 N C -1.255 174.203 175.510 -0.087 0.000 1.003 99 N CA -1.875 51.133 53.050 -0.070 0.000 0.942 99 N CB 2.420 40.873 38.487 -0.056 0.000 1.115 99 N HN 0.281 nan 8.380 nan 0.000 0.505 100 P HA -0.225 nan 4.420 nan 0.000 0.217 100 P C 1.240 178.502 177.300 -0.064 0.000 1.148 100 P CA 0.975 64.036 63.100 -0.065 0.000 0.834 100 P CB 0.396 32.075 31.700 -0.035 0.000 0.783 101 R N 0.859 121.328 120.500 -0.051 0.000 2.117 101 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 101 R C 1.057 177.326 176.300 -0.050 0.000 1.143 101 R CA 2.031 58.105 56.100 -0.043 0.000 0.968 101 R CB -0.765 29.515 30.300 -0.033 0.000 0.863 101 R HN 0.063 nan 8.270 nan 0.000 0.444 102 D N 0.326 120.686 120.400 -0.067 0.000 2.378 102 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 102 D C 1.333 177.585 176.300 -0.081 0.000 1.012 102 D CA 0.515 54.471 54.000 -0.073 0.000 0.905 102 D CB 0.128 40.874 40.800 -0.090 0.000 0.895 102 D HN 0.318 nan 8.370 nan 0.000 0.532 103 L N -0.978 120.196 121.223 -0.082 0.000 2.529 103 L HA 0.241 4.581 4.340 -0.000 0.000 0.223 103 L C 1.463 178.309 176.870 -0.041 0.000 1.113 103 L CA 0.088 54.886 54.840 -0.070 0.000 0.861 103 L CB -0.396 41.621 42.059 -0.070 0.000 1.012 103 L HN 0.130 nan 8.230 nan 0.000 0.461 104 G N 1.091 109.868 108.800 -0.038 0.000 2.525 104 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 104 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 104 G C -0.257 174.626 174.900 -0.029 0.000 1.238 104 G CA -0.236 44.849 45.100 -0.025 0.000 0.926 104 G HN 0.241 nan 8.290 nan 0.000 0.574 105 E N 0.444 120.634 120.200 -0.018 0.000 2.044 105 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 105 E C 0.622 177.202 176.600 -0.035 0.000 1.031 105 E CA -0.014 56.373 56.400 -0.021 0.000 0.824 105 E CB 0.826 30.532 29.700 0.010 0.000 1.076 105 E HN 1.361 nan 8.360 nan 0.000 0.395 106 V N 3.075 122.938 119.914 -0.085 0.000 2.567 106 V HA 0.654 4.774 4.120 -0.000 0.000 0.289 106 V C -2.135 173.877 176.094 -0.137 0.000 1.049 106 V CA -2.079 60.165 62.300 -0.093 0.000 0.969 106 V CB 0.824 32.578 31.823 -0.114 0.000 0.995 106 V HN 0.573 nan 8.190 nan 0.000 0.471 107 P HA 0.187 nan 4.420 nan 0.000 0.271 107 P C -1.233 176.049 177.300 -0.030 0.000 1.233 107 P CA 0.039 63.150 63.100 0.018 0.000 0.789 107 P CB 0.267 32.003 31.700 0.061 0.000 0.951 108 W N 0.025 121.344 121.300 0.032 0.000 2.349 108 W HA 0.539 5.199 4.660 0.000 0.000 0.309 108 W C 1.019 177.560 176.519 0.037 0.000 1.083 108 W CA -0.010 57.353 57.345 0.031 0.000 1.224 108 W CB -0.102 29.370 29.460 0.020 0.000 1.256 108 W HN 0.365 nan 8.180 nan 0.000 0.461 109 T N 0.000 114.704 114.554 0.251 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.209 62.100 0.182 0.000 1.349 109 T CB 0.000 68.957 68.868 0.149 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658