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 2qbf_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.003 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 K N -0.466 119.936 120.400 0.003 0.000 7.036 2 K HA -0.145 4.175 4.320 -0.000 0.000 0.759 2 K C 0.372 176.972 176.600 -0.001 0.000 2.417 2 K CA 0.929 57.216 56.287 -0.001 0.000 1.750 2 K CB -0.465 32.032 32.500 -0.005 0.000 1.984 2 K HN 0.651 nan 8.250 nan 0.000 0.300 3 Q N 1.816 121.616 119.800 -0.000 0.000 1.967 3 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 3 Q C 2.016 178.014 176.000 -0.003 0.000 0.985 3 Q CA 2.722 58.525 55.803 -0.000 0.000 0.839 3 Q CB -0.206 28.532 28.738 0.001 0.000 0.906 3 Q HN 0.802 nan 8.270 nan 0.000 0.423 4 S N -0.287 115.410 115.700 -0.004 0.000 2.368 4 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 4 S C 1.943 176.537 174.600 -0.010 0.000 1.044 4 S CA 1.796 59.992 58.200 -0.007 0.000 1.062 4 S CB -0.543 62.653 63.200 -0.007 0.000 0.931 4 S HN 0.259 nan 8.310 nan 0.000 0.440 5 M N 1.878 121.471 119.600 -0.012 0.000 2.073 5 M HA -0.032 4.448 4.480 -0.000 0.000 0.258 5 M C 2.274 178.563 176.300 -0.018 0.000 1.070 5 M CA 1.690 56.979 55.300 -0.018 0.000 1.103 5 M CB -1.304 31.284 32.600 -0.020 0.000 1.321 5 M HN 0.422 nan 8.290 nan 0.000 0.405 6 K N -0.506 119.887 120.400 -0.012 0.000 2.113 6 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 6 K C 1.963 178.557 176.600 -0.009 0.000 1.047 6 K CA 1.583 57.865 56.287 -0.009 0.000 0.928 6 K CB -0.206 32.293 32.500 -0.001 0.000 0.716 6 K HN 0.354 nan 8.250 nan 0.000 0.446 7 A N 1.303 124.118 122.820 -0.008 0.000 1.898 7 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 7 A C 1.986 179.563 177.584 -0.013 0.000 1.181 7 A CA 1.114 53.146 52.037 -0.007 0.000 0.620 7 A CB -0.369 18.628 19.000 -0.005 0.000 0.819 7 A HN 0.211 nan 8.150 nan 0.000 0.442 8 R N -0.687 119.803 120.500 -0.017 0.000 2.112 8 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 8 R C 2.238 178.520 176.300 -0.028 0.000 1.137 8 R CA 1.935 58.021 56.100 -0.024 0.000 0.944 8 R CB -0.371 29.912 30.300 -0.028 0.000 0.857 8 R HN 0.639 nan 8.270 nan 0.000 0.435 9 E N 0.297 120.479 120.200 -0.030 0.000 2.086 9 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 9 E C 1.860 178.444 176.600 -0.028 0.000 1.012 9 E CA 1.786 58.165 56.400 -0.035 0.000 0.812 9 E CB -0.170 29.511 29.700 -0.032 0.000 0.743 9 E HN 0.126 nan 8.360 nan 0.000 0.453 10 V N 1.285 121.189 119.914 -0.017 0.000 2.255 10 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 10 V C 2.300 178.387 176.094 -0.011 0.000 1.051 10 V CA 2.220 64.514 62.300 -0.010 0.000 1.018 10 V CB -0.692 31.129 31.823 -0.004 0.000 0.641 10 V HN 0.231 nan 8.190 nan 0.000 0.445 11 K N 0.577 120.970 120.400 -0.012 0.000 2.034 11 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 11 K C 2.177 178.768 176.600 -0.016 0.000 1.051 11 K CA 1.760 58.041 56.287 -0.010 0.000 0.931 11 K CB -0.677 31.815 32.500 -0.013 0.000 0.715 11 K HN 0.451 nan 8.250 nan 0.000 0.446 12 R N 0.609 121.089 120.500 -0.032 0.000 2.083 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 12 R C 2.451 178.726 176.300 -0.042 0.000 1.137 12 R CA 1.364 57.433 56.100 -0.052 0.000 0.951 12 R CB -0.635 29.626 30.300 -0.066 0.000 0.851 12 R HN -0.021 nan 8.270 nan 0.000 0.434 13 V N 1.082 120.978 119.914 -0.029 0.000 2.392 13 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 13 V C 2.412 178.505 176.094 -0.002 0.000 1.059 13 V CA 1.993 64.282 62.300 -0.017 0.000 1.051 13 V CB -0.791 31.025 31.823 -0.011 0.000 0.658 13 V HN 0.435 nan 8.190 nan 0.000 0.455 14 A N 0.004 122.826 122.820 0.004 0.000 1.832 14 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 14 A C 2.201 179.811 177.584 0.043 0.000 1.200 14 A CA 1.731 53.779 52.037 0.018 0.000 0.610 14 A CB -0.640 18.372 19.000 0.019 0.000 0.842 14 A HN 0.447 nan 8.150 nan 0.000 0.444 15 L N -0.547 120.711 121.223 0.057 0.000 2.043 15 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 15 L C 3.120 180.063 176.870 0.121 0.000 1.075 15 L CA 1.261 56.180 54.840 0.132 0.000 0.752 15 L CB -0.817 41.277 42.059 0.059 0.000 0.891 15 L HN 0.493 nan 8.230 nan 0.000 0.432 16 A N -0.139 122.689 122.820 0.013 0.000 1.927 16 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 16 A C 1.997 179.640 177.584 0.099 0.000 1.185 16 A CA 2.381 54.416 52.037 -0.003 0.000 0.639 16 A CB -0.524 18.458 19.000 -0.030 0.000 0.820 16 A HN 0.463 nan 8.150 nan 0.000 0.451 17 D N -1.066 119.379 120.400 0.075 0.000 2.216 17 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 17 D C 1.918 178.254 176.300 0.059 0.000 0.960 17 D CA 0.942 54.984 54.000 0.069 0.000 0.861 17 D CB -0.178 40.642 40.800 0.033 0.000 0.985 17 D HN 0.465 nan 8.370 nan 0.000 0.493 18 K N 0.014 120.438 120.400 0.041 0.000 2.059 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 18 K C 1.605 178.090 176.600 -0.191 0.000 1.050 18 K CA 1.588 57.819 56.287 -0.093 0.000 0.927 18 K CB -0.026 32.420 32.500 -0.091 0.000 0.714 18 K HN 0.223 nan 8.250 nan 0.000 0.447 19 Y N -1.764 118.602 120.300 0.111 0.000 2.680 19 Y HA 0.093 4.643 4.550 -0.000 0.000 0.217 19 Y C 1.928 177.959 175.900 0.218 0.000 1.016 19 Y CA -0.301 57.897 58.100 0.163 0.000 1.430 19 Y CB -0.896 37.703 38.460 0.231 0.000 1.168 19 Y HN -0.219 nan 8.280 nan 0.000 0.486 20 F N 1.090 121.167 119.950 0.212 0.000 2.076 20 F HA -0.405 4.122 4.527 -0.000 0.000 0.294 20 F C 2.497 178.336 175.800 0.066 0.000 1.078 20 F CA 1.609 59.672 58.000 0.104 0.000 1.247 20 F CB -1.339 37.705 39.000 0.073 0.000 0.984 20 F HN 0.185 nan 8.300 nan 0.000 0.491 21 A N -0.917 122.049 122.820 0.244 0.000 2.054 21 A HA -0.273 4.047 4.320 -0.000 0.000 0.223 21 A C 2.075 179.703 177.584 0.073 0.000 1.169 21 A CA 2.456 54.568 52.037 0.126 0.000 0.655 21 A CB -0.503 18.549 19.000 0.087 0.000 0.812 21 A HN 0.574 nan 8.150 nan 0.000 0.462 22 K N -2.581 117.860 120.400 0.069 0.000 2.443 22 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 22 K C 2.012 178.615 176.600 0.004 0.000 1.278 22 K CA 0.038 56.341 56.287 0.027 0.000 0.925 22 K CB 0.195 32.705 32.500 0.016 0.000 1.225 22 K HN 0.206 nan 8.250 nan 0.000 0.514 23 R N 1.211 121.721 120.500 0.015 0.000 2.119 23 R HA 0.147 4.487 4.340 -0.000 0.000 0.222 23 R C 2.220 178.396 176.300 -0.207 0.000 1.088 23 R CA 0.965 57.034 56.100 -0.052 0.000 0.984 23 R CB -0.196 30.115 30.300 0.018 0.000 0.884 23 R HN 0.120 nan 8.270 nan 0.000 0.447 24 A N 1.723 124.362 122.820 -0.302 0.000 2.131 24 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 24 A C 1.714 179.175 177.584 -0.204 0.000 1.158 24 A CA 1.275 53.034 52.037 -0.464 0.000 0.665 24 A CB -0.308 18.536 19.000 -0.259 0.000 0.795 24 A HN 0.370 nan 8.150 nan 0.000 0.460 25 E N -0.327 119.805 120.200 -0.114 0.000 2.077 25 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 25 E C 1.948 178.503 176.600 -0.074 0.000 0.989 25 E CA 1.045 57.405 56.400 -0.066 0.000 0.800 25 E CB -0.432 29.244 29.700 -0.041 0.000 0.746 25 E HN 0.726 nan 8.360 nan 0.000 0.452 26 L N 2.052 123.221 121.223 -0.090 0.000 2.010 26 L HA -0.372 3.968 4.340 -0.000 0.000 0.219 26 L C 2.203 179.037 176.870 -0.060 0.000 1.077 26 L CA 2.540 57.336 54.840 -0.072 0.000 0.773 26 L CB -0.286 41.727 42.059 -0.077 0.000 0.892 26 L HN 0.018 nan 8.230 nan 0.000 0.436 27 K N 0.901 121.251 120.400 -0.084 0.000 2.032 27 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 27 K C 1.920 178.503 176.600 -0.028 0.000 1.048 27 K CA 1.657 57.914 56.287 -0.051 0.000 0.927 27 K CB -1.267 31.192 32.500 -0.068 0.000 0.712 27 K HN 0.367 nan 8.250 nan 0.000 0.441 28 A N 0.348 123.147 122.820 -0.034 0.000 2.216 28 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 28 A C 1.715 179.287 177.584 -0.020 0.000 1.160 28 A CA 0.961 52.986 52.037 -0.020 0.000 0.725 28 A CB -0.730 18.259 19.000 -0.018 0.000 0.784 28 A HN 0.375 nan 8.150 nan 0.000 0.472 29 I N -1.749 118.805 120.570 -0.027 0.000 4.728 29 I HA 0.088 4.258 4.170 -0.000 0.000 0.233 29 I C 1.835 177.934 176.117 -0.029 0.000 1.004 29 I CA 0.013 61.294 61.300 -0.032 0.000 1.677 29 I CB -0.467 37.508 38.000 -0.042 0.000 1.509 29 I HN 0.114 nan 8.210 nan 0.000 0.463 30 I N 1.050 121.600 120.570 -0.032 0.000 2.113 30 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 30 I C 2.467 178.608 176.117 0.041 0.000 1.070 30 I CA 1.610 62.896 61.300 -0.024 0.000 1.332 30 I CB -0.823 37.164 38.000 -0.022 0.000 1.044 30 I HN 0.132 nan 8.210 nan 0.000 0.402 31 S N -0.315 115.418 115.700 0.055 0.000 2.500 31 S HA -0.131 4.339 4.470 -0.000 0.000 0.239 31 S C 0.802 175.429 174.600 0.044 0.000 0.989 31 S CA 0.586 58.827 58.200 0.069 0.000 0.951 31 S CB -0.774 62.452 63.200 0.043 0.000 0.759 31 S HN 0.489 nan 8.310 nan 0.000 0.523 32 D N 0.936 121.350 120.400 0.023 0.000 2.377 32 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 32 D C -0.072 176.239 176.300 0.018 0.000 1.196 32 D CA -0.410 53.598 54.000 0.014 0.000 0.962 32 D CB 0.695 41.495 40.800 -0.001 0.000 1.127 32 D HN -0.098 nan 8.370 nan 0.000 0.471 33 V N 3.559 123.481 119.914 0.014 0.000 2.356 33 V HA 0.127 4.247 4.120 -0.000 0.000 0.244 33 V C 0.190 176.287 176.094 0.006 0.000 1.120 33 V CA 0.379 62.688 62.300 0.015 0.000 1.181 33 V CB -1.113 30.716 31.823 0.011 0.000 1.244 33 V HN 0.437 nan 8.190 nan 0.000 0.487 34 N N 1.980 120.683 118.700 0.006 0.000 3.067 34 N HA 0.780 5.520 4.740 -0.000 0.000 0.213 34 N C -0.002 175.499 175.510 -0.015 0.000 1.522 34 N CA 0.333 53.375 53.050 -0.014 0.000 1.273 34 N CB 0.533 38.999 38.487 -0.035 0.000 0.931 34 N HN 0.689 nan 8.380 nan 0.000 0.799 41 W N 5.181 126.474 121.300 -0.012 0.000 2.485 41 W HA 0.089 4.749 4.660 -0.000 0.000 0.315 41 W C 0.904 177.417 176.519 -0.011 0.000 1.304 41 W CA 0.067 57.405 57.345 -0.011 0.000 1.345 41 W CB 0.564 30.016 29.460 -0.013 0.000 1.368 41 W HN 0.490 nan 8.180 nan 0.000 0.497 42 N N 4.305 122.792 118.700 -0.356 0.000 2.069 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 42 N C 1.764 177.093 175.510 -0.303 0.000 1.031 42 N CA 2.166 55.038 53.050 -0.298 0.000 0.852 42 N CB -0.115 38.179 38.487 -0.322 0.000 1.018 42 N HN 0.550 nan 8.380 nan 0.000 0.423 43 A N 1.200 123.671 122.820 -0.581 0.000 1.859 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 43 A C 2.652 180.247 177.584 0.019 0.000 1.198 43 A CA 1.978 53.857 52.037 -0.263 0.000 0.629 43 A CB -1.189 17.680 19.000 -0.219 0.000 0.830 43 A HN 0.198 nan 8.150 nan 0.000 0.446 44 V N -0.302 119.774 119.914 0.270 0.000 2.252 44 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 44 V C 2.568 178.725 176.094 0.104 0.000 1.056 44 V CA 2.238 64.695 62.300 0.263 0.000 1.022 44 V CB -0.651 31.385 31.823 0.354 0.000 0.641 44 V HN 0.642 nan 8.190 nan 0.000 0.445 45 L N -0.285 120.981 121.223 0.072 0.000 2.191 45 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 45 L C 2.151 179.023 176.870 0.005 0.000 1.103 45 L CA 1.592 56.447 54.840 0.026 0.000 0.769 45 L CB -0.325 41.743 42.059 0.014 0.000 0.908 45 L HN 0.157 nan 8.230 nan 0.000 0.438 46 K N -0.152 120.241 120.400 -0.012 0.000 2.569 46 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 46 K C 1.177 177.777 176.600 -0.001 0.000 1.026 46 K CA 0.607 56.883 56.287 -0.020 0.000 1.093 46 K CB 0.213 32.684 32.500 -0.047 0.000 0.849 46 K HN 0.431 nan 8.250 nan 0.000 0.509 47 L N -0.590 120.641 121.223 0.014 0.000 2.860 47 L HA -0.037 4.303 4.340 -0.000 0.000 0.251 47 L C 1.755 178.635 176.870 0.016 0.000 1.041 47 L CA 0.266 55.118 54.840 0.020 0.000 0.985 47 L CB 0.134 42.214 42.059 0.036 0.000 1.656 47 L HN -0.070 nan 8.230 nan 0.000 0.526 48 Q N 0.463 120.269 119.800 0.010 0.000 2.449 48 Q HA -0.054 4.286 4.340 -0.000 0.000 0.214 48 Q C -0.142 175.870 176.000 0.020 0.000 0.986 48 Q CA 1.490 57.285 55.803 -0.014 0.000 0.893 48 Q CB -0.953 27.755 28.738 -0.051 0.000 0.940 48 Q HN 0.341 nan 8.270 nan 0.000 0.477 49 T N 1.317 115.887 114.554 0.027 0.000 2.743 49 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 49 T C 0.360 175.068 174.700 0.013 0.000 0.972 49 T CA -0.101 62.022 62.100 0.039 0.000 0.967 49 T CB 1.034 69.918 68.868 0.027 0.000 0.926 49 T HN 0.507 nan 8.240 nan 0.000 0.459 50 L N 2.132 123.355 121.223 0.000 0.000 1.998 50 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 50 L C -1.136 175.673 176.870 -0.101 0.000 1.211 50 L CA -0.616 54.197 54.840 -0.045 0.000 1.390 50 L CB -0.900 41.129 42.059 -0.049 0.000 2.641 50 L HN 0.380 nan 8.230 nan 0.000 0.506 51 P HA 0.027 nan 4.420 nan 0.000 0.216 51 P C 1.108 178.306 177.300 -0.170 0.000 1.156 51 P CA 1.547 64.494 63.100 -0.254 0.000 0.855 51 P CB 0.290 31.767 31.700 -0.372 0.000 0.786 52 R N 0.037 120.461 120.500 -0.126 0.000 1.300 52 R HA -0.247 4.093 4.340 -0.000 0.000 0.029 52 R C 1.259 177.435 176.300 -0.206 0.000 0.959 52 R CA 2.440 58.466 56.100 -0.125 0.000 1.961 52 R CB -2.486 27.764 30.300 -0.085 0.000 0.177 52 R HN 0.084 nan 8.270 nan 0.000 0.727 53 D N -0.122 120.176 120.400 -0.170 0.000 2.411 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 53 D C 1.314 177.470 176.300 -0.239 0.000 0.988 53 D CA 1.328 55.229 54.000 -0.166 0.000 0.938 53 D CB -0.124 40.614 40.800 -0.104 0.000 0.883 53 D HN 0.364 nan 8.370 nan 0.000 0.525 54 S N -1.170 114.309 115.700 -0.369 0.000 2.527 54 S HA 0.053 4.523 4.470 -0.000 0.000 0.222 54 S C 0.770 174.747 174.600 -1.038 0.000 0.985 54 S CA -0.153 57.734 58.200 -0.522 0.000 0.921 54 S CB 0.035 62.974 63.200 -0.434 0.000 0.772 54 S HN 0.022 nan 8.310 nan 0.000 0.529 55 S N 3.287 118.409 115.700 -0.963 0.000 2.533 55 S HA 0.153 4.623 4.470 -0.000 0.000 0.282 55 S C -1.495 172.892 174.600 -0.354 0.000 1.304 55 S CA -0.867 56.867 58.200 -0.777 0.000 1.063 55 S CB 1.161 64.157 63.200 -0.340 0.000 0.881 55 S HN 0.435 nan 8.310 nan 0.000 0.493 56 P HA 0.038 nan 4.420 nan 0.000 0.242 56 P C 0.028 177.298 177.300 -0.051 0.000 1.197 56 P CA 0.376 63.437 63.100 -0.066 0.000 0.765 56 P CB 0.122 31.840 31.700 0.030 0.000 0.936 57 S N -0.272 115.394 115.700 -0.056 0.000 2.573 57 S HA 0.281 4.751 4.470 -0.000 0.000 0.244 57 S C 1.227 175.791 174.600 -0.061 0.000 0.984 57 S CA -0.364 57.811 58.200 -0.042 0.000 1.001 57 S CB -0.065 63.126 63.200 -0.015 0.000 0.788 57 S HN 0.181 nan 8.310 nan 0.000 0.456 58 R N 0.326 120.776 120.500 -0.083 0.000 2.476 58 R HA 0.249 4.589 4.340 -0.000 0.000 0.276 58 R C 0.130 176.380 176.300 -0.084 0.000 0.941 58 R CA -0.038 56.012 56.100 -0.084 0.000 1.088 58 R CB 0.373 30.613 30.300 -0.101 0.000 1.216 58 R HN 0.320 nan 8.270 nan 0.000 0.533 59 Q N 0.941 120.690 119.800 -0.086 0.000 2.394 59 Q HA 0.072 4.412 4.340 -0.000 0.000 0.248 59 Q C 0.583 176.514 176.000 -0.117 0.000 0.992 59 Q CA 0.386 56.133 55.803 -0.094 0.000 0.888 59 Q CB 0.829 29.513 28.738 -0.089 0.000 1.257 59 Q HN 0.192 nan 8.270 nan 0.000 0.462 60 R N 1.365 121.784 120.500 -0.135 0.000 2.616 60 R HA 0.275 4.615 4.340 -0.000 0.000 0.427 60 R C 0.113 176.264 176.300 -0.248 0.000 1.030 60 R CA 0.121 56.118 56.100 -0.171 0.000 1.133 60 R CB -0.186 30.033 30.300 -0.135 0.000 1.444 60 R HN 0.835 nan 8.270 nan 0.000 0.578 61 N N 1.359 119.888 118.700 -0.284 0.000 3.535 61 N HA -0.363 4.377 4.740 -0.000 0.000 0.197 61 N C -0.966 174.444 175.510 -0.167 0.000 0.207 61 N CA 2.294 55.111 53.050 -0.387 0.000 2.472 61 N CB -0.777 37.017 38.487 -1.155 0.000 1.267 61 N HN 0.415 nan 8.380 nan 0.000 0.388 62 R N -1.211 119.206 120.500 -0.138 0.000 1.403 62 R HA -0.172 4.168 4.340 -0.000 0.000 0.455 62 R C -0.524 175.887 176.300 0.186 0.000 1.336 62 R CA 0.563 56.680 56.100 0.029 0.000 1.354 62 R CB -1.235 29.064 30.300 -0.001 0.000 3.536 62 R HN 0.662 nan 8.270 nan 0.000 0.519 63 C N 2.390 121.799 119.300 0.182 0.000 2.638 63 C HA 0.102 4.562 4.460 -0.000 0.000 0.410 63 C C 2.040 177.111 174.990 0.135 0.000 1.404 63 C CA 0.114 59.242 59.018 0.184 0.000 1.651 63 C CB -0.095 27.715 27.740 0.117 0.000 2.495 63 C HN 0.783 nan 8.230 nan 0.000 0.606 64 R N 2.664 123.254 120.500 0.150 0.000 2.303 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.225 64 R C 1.853 178.194 176.300 0.068 0.000 1.114 64 R CA 1.817 57.981 56.100 0.106 0.000 1.007 64 R CB -0.157 30.206 30.300 0.105 0.000 0.861 64 R HN 0.934 nan 8.270 nan 0.000 0.471 65 Q N -2.261 117.577 119.800 0.063 0.000 2.514 65 Q HA 0.056 4.396 4.340 -0.000 0.000 0.191 65 Q C 1.765 177.789 176.000 0.039 0.000 0.968 65 Q CA 1.240 57.068 55.803 0.042 0.000 0.852 65 Q CB 0.332 29.089 28.738 0.032 0.000 1.051 65 Q HN 0.350 nan 8.270 nan 0.000 0.604 66 T N -2.944 111.635 114.554 0.041 0.000 2.770 66 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 66 T C 1.369 176.092 174.700 0.039 0.000 1.039 66 T CA 0.966 63.088 62.100 0.036 0.000 1.142 66 T CB -0.184 68.706 68.868 0.037 0.000 0.868 66 T HN 0.611 nan 8.240 nan 0.000 0.435 67 G N 1.132 109.965 108.800 0.055 0.000 2.175 67 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.182 67 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.182 67 G C 0.128 175.055 174.900 0.045 0.000 1.003 67 G CA -0.143 44.986 45.100 0.048 0.000 0.666 67 G HN 0.708 nan 8.290 nan 0.000 0.506 68 R N 1.638 122.177 120.500 0.064 0.000 2.513 68 R HA 0.165 4.505 4.340 -0.000 0.000 0.333 68 R C -0.102 176.236 176.300 0.064 0.000 0.925 68 R CA -0.296 55.843 56.100 0.065 0.000 1.072 68 R CB 0.635 30.990 30.300 0.091 0.000 0.914 68 R HN 0.197 nan 8.270 nan 0.000 0.408 69 P HA -0.215 nan 4.420 nan 0.000 0.214 69 P C 0.414 177.682 177.300 -0.054 0.000 1.163 69 P CA 1.387 64.431 63.100 -0.094 0.000 0.883 69 P CB -0.017 31.554 31.700 -0.215 0.000 0.788 70 H N 0.718 119.818 119.070 0.050 0.000 3.646 70 H HA 0.025 4.581 4.556 -0.000 0.000 0.305 70 H C 1.208 176.608 175.328 0.121 0.000 0.977 70 H CA 1.488 57.574 56.048 0.064 0.000 1.014 70 H CB -1.394 28.397 29.762 0.050 0.000 1.774 70 H HN 0.095 nan 8.280 nan 0.000 1.075 71 G N 0.832 109.801 108.800 0.281 0.000 2.420 71 G HA2 0.035 3.995 3.960 -0.000 0.000 0.273 71 G HA3 0.035 3.995 3.960 -0.000 0.000 0.273 71 G C -0.632 174.432 174.900 0.273 0.000 0.671 71 G CA 0.541 45.766 45.100 0.208 0.000 1.054 71 G HN 0.303 nan 8.290 nan 0.000 0.295 72 F N 2.104 122.105 119.950 0.085 0.000 2.685 72 F HA 0.744 5.271 4.527 0.000 0.000 0.315 72 F C -1.076 174.775 175.800 0.086 0.000 1.126 72 F CA -1.364 56.682 58.000 0.078 0.000 0.950 72 F CB 1.705 40.741 39.000 0.059 0.000 1.360 72 F HN 0.290 nan 8.300 nan 0.000 0.469 73 L N 5.069 125.703 121.223 -0.981 0.000 2.680 73 L HA 0.326 4.666 4.340 -0.000 0.000 0.260 73 L C 0.574 176.961 176.870 -0.805 0.000 0.975 73 L CA -0.857 53.663 54.840 -0.533 0.000 0.920 73 L CB 1.778 43.752 42.059 -0.140 0.000 1.234 73 L HN 0.680 nan 8.230 nan 0.000 0.429 74 R N 1.131 121.466 120.500 -0.275 0.000 2.159 74 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 74 R C 1.776 177.947 176.300 -0.214 0.000 1.136 74 R CA 2.011 58.106 56.100 -0.008 0.000 0.951 74 R CB -0.349 30.003 30.300 0.086 0.000 0.876 74 R HN 0.492 nan 8.270 nan 0.000 0.440 75 K N 0.586 120.765 120.400 -0.369 0.000 1.981 75 K HA -0.186 4.134 4.320 -0.000 0.000 0.228 75 K C 2.064 178.351 176.600 -0.523 0.000 1.050 75 K CA 2.296 58.241 56.287 -0.570 0.000 1.001 75 K CB -0.801 31.067 32.500 -1.053 0.000 0.738 75 K HN 0.208 nan 8.250 nan 0.000 0.447 76 F N -0.802 119.060 119.950 -0.147 0.000 2.456 76 F HA 0.205 4.732 4.527 -0.000 0.000 0.298 76 F C 1.695 177.400 175.800 -0.157 0.000 1.104 76 F CA 0.489 58.411 58.000 -0.129 0.000 1.435 76 F CB -0.324 38.602 39.000 -0.122 0.000 1.078 76 F HN 0.419 nan 8.300 nan 0.000 0.546 77 G N 0.876 109.564 108.800 -0.186 0.000 2.160 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 77 G C -0.383 174.452 174.900 -0.109 0.000 1.008 77 G CA -0.039 44.948 45.100 -0.189 0.000 0.724 77 G HN 0.205 nan 8.290 nan 0.000 0.514 78 L N 0.685 121.813 121.223 -0.158 0.000 2.354 78 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 78 L C 1.087 177.925 176.870 -0.054 0.000 1.008 78 L CA -0.268 54.553 54.840 -0.033 0.000 0.819 78 L CB 1.815 43.877 42.059 0.004 0.000 1.339 78 L HN 0.452 nan 8.230 nan 0.000 0.420 79 S N 0.809 116.539 115.700 0.050 0.000 2.569 79 S HA 0.080 4.550 4.470 -0.000 0.000 0.274 79 S C 1.260 175.880 174.600 0.033 0.000 1.353 79 S CA 0.197 58.445 58.200 0.081 0.000 1.023 79 S CB 0.260 63.521 63.200 0.101 0.000 0.876 79 S HN 0.733 nan 8.310 nan 0.000 0.540 80 R N 1.080 121.610 120.500 0.051 0.000 2.170 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 80 R C 1.678 177.980 176.300 0.004 0.000 1.145 80 R CA 1.969 58.087 56.100 0.030 0.000 0.984 80 R CB -0.836 29.492 30.300 0.048 0.000 0.869 80 R HN 0.745 nan 8.270 nan 0.000 0.455 81 I N 0.941 121.519 120.570 0.013 0.000 2.162 81 I HA -0.179 3.991 4.170 -0.000 0.000 0.238 81 I C 1.860 177.965 176.117 -0.020 0.000 1.076 81 I CA 1.048 62.349 61.300 0.001 0.000 1.353 81 I CB -0.305 37.704 38.000 0.014 0.000 1.063 81 I HN 0.074 nan 8.210 nan 0.000 0.408 82 K N 0.940 121.331 120.400 -0.015 0.000 2.152 82 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 82 K C 2.095 178.650 176.600 -0.075 0.000 1.048 82 K CA 1.042 57.310 56.287 -0.031 0.000 0.933 82 K CB -1.101 31.393 32.500 -0.011 0.000 0.721 82 K HN 0.229 nan 8.250 nan 0.000 0.447 83 V N 1.640 121.491 119.914 -0.104 0.000 2.252 83 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 83 V C 2.721 178.691 176.094 -0.208 0.000 1.056 83 V CA 2.156 64.322 62.300 -0.224 0.000 1.022 83 V CB -0.541 31.135 31.823 -0.245 0.000 0.641 83 V HN 0.359 nan 8.190 nan 0.000 0.445 84 R N 0.138 120.561 120.500 -0.129 0.000 2.088 84 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 84 R C 2.386 178.636 176.300 -0.083 0.000 1.136 84 R CA 2.284 58.326 56.100 -0.097 0.000 0.926 84 R CB -0.401 29.865 30.300 -0.056 0.000 0.837 84 R HN 0.636 nan 8.270 nan 0.000 0.429 85 E N -0.180 119.983 120.200 -0.063 0.000 2.114 85 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 85 E C 1.919 178.484 176.600 -0.058 0.000 1.008 85 E CA 1.543 57.914 56.400 -0.049 0.000 0.810 85 E CB -0.184 29.496 29.700 -0.035 0.000 0.739 85 E HN 0.536 nan 8.360 nan 0.000 0.456 86 A N 1.278 124.051 122.820 -0.079 0.000 1.897 86 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 86 A C 2.394 179.917 177.584 -0.100 0.000 1.181 86 A CA 1.337 53.324 52.037 -0.083 0.000 0.620 86 A CB -0.516 18.428 19.000 -0.094 0.000 0.821 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 A N -0.405 122.329 122.820 -0.144 0.000 1.883 87 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 87 A C 2.151 179.684 177.584 -0.085 0.000 1.186 87 A CA 2.046 53.995 52.037 -0.146 0.000 0.624 87 A CB -0.531 18.354 19.000 -0.192 0.000 0.822 87 A HN 0.427 nan 8.150 nan 0.000 0.444 88 M N -0.657 118.902 119.600 -0.069 0.000 2.279 88 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 88 M C 1.876 178.155 176.300 -0.036 0.000 1.062 88 M CA 1.172 56.445 55.300 -0.045 0.000 1.099 88 M CB -1.021 31.557 32.600 -0.038 0.000 1.394 88 M HN 0.388 nan 8.290 nan 0.000 0.426 89 R N -0.345 120.132 120.500 -0.039 0.000 2.299 89 R HA 0.139 4.479 4.340 -0.000 0.000 0.197 89 R C 1.206 177.490 176.300 -0.026 0.000 0.971 89 R CA 0.649 56.732 56.100 -0.029 0.000 1.030 89 R CB 0.014 30.298 30.300 -0.028 0.000 0.932 89 R HN 0.578 nan 8.270 nan 0.000 0.477 90 G N 1.520 110.300 108.800 -0.033 0.000 2.143 90 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 90 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 90 G C 0.618 175.503 174.900 -0.025 0.000 0.981 90 G CA 0.368 45.453 45.100 -0.026 0.000 0.665 90 G HN 0.420 nan 8.290 nan 0.000 0.528 91 E N -0.522 119.658 120.200 -0.034 0.000 2.265 91 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 91 E C 1.097 177.681 176.600 -0.027 0.000 0.996 91 E CA 0.650 57.033 56.400 -0.028 0.000 0.832 91 E CB 0.291 29.970 29.700 -0.035 0.000 0.756 91 E HN 0.666 nan 8.360 nan 0.000 0.491 92 I N 3.539 124.080 120.570 -0.047 0.000 2.339 92 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 92 I C -2.129 173.987 176.117 -0.000 0.000 0.994 92 I CA -2.392 58.887 61.300 -0.035 0.000 1.191 92 I CB 1.371 39.285 38.000 -0.144 0.000 1.343 92 I HN -0.194 nan 8.210 nan 0.000 0.458 93 P HA 0.131 nan 4.420 nan 0.000 0.275 93 P C 0.780 178.111 177.300 0.051 0.000 1.227 93 P CA 0.280 63.401 63.100 0.036 0.000 0.781 93 P CB 1.354 33.077 31.700 0.038 0.000 0.906 94 G N 1.456 110.278 108.800 0.036 0.000 2.451 94 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 94 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 94 G C 0.069 174.997 174.900 0.047 0.000 1.033 94 G CA 0.397 45.521 45.100 0.040 0.000 0.633 94 G HN 0.607 nan 8.290 nan 0.000 0.537 95 L N 1.391 122.646 121.223 0.053 0.000 2.416 95 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 95 L C 0.392 177.269 176.870 0.012 0.000 1.161 95 L CA 0.909 55.774 54.840 0.043 0.000 0.845 95 L CB 0.781 42.840 42.059 -0.001 0.000 1.119 95 L HN 0.733 nan 8.230 nan 0.000 0.464 96 K N 2.432 122.845 120.400 0.023 0.000 2.642 96 K HA 0.379 4.699 4.320 -0.000 0.000 0.290 96 K C -1.173 175.448 176.600 0.036 0.000 1.006 96 K CA -1.060 55.237 56.287 0.018 0.000 0.869 96 K CB 0.777 33.291 32.500 0.022 0.000 1.499 96 K HN 0.076 nan 8.250 nan 0.000 0.403 97 K N 1.409 121.826 120.400 0.028 0.000 2.405 97 K HA 0.081 4.401 4.320 -0.000 0.000 0.276 97 K C -0.301 176.345 176.600 0.076 0.000 1.099 97 K CA 0.502 56.813 56.287 0.040 0.000 1.120 97 K CB -0.017 32.495 32.500 0.020 0.000 0.877 97 K HN 0.661 nan 8.250 nan 0.000 0.472 98 A N 2.794 125.689 122.820 0.126 0.000 2.331 98 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 98 A C -0.075 177.631 177.584 0.203 0.000 1.142 98 A CA -0.384 51.790 52.037 0.229 0.000 0.812 98 A CB 0.346 19.559 19.000 0.356 0.000 1.074 98 A HN 0.655 nan 8.150 nan 0.000 0.497 99 S N 1.321 117.155 115.700 0.223 0.000 2.387 99 S HA 0.468 4.938 4.470 -0.000 0.000 0.211 99 S C -0.800 173.864 174.600 0.106 0.000 1.055 99 S CA -0.746 57.465 58.200 0.019 0.000 1.133 99 S CB -0.760 62.424 63.200 -0.026 0.000 1.235 99 S HN 1.242 nan 8.310 nan 0.000 0.425 100 W N 0.000 121.303 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535