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 2zzs_1_4 DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 174.918 174.900 0.031 0.000 0.946 22 G CA 0.000 45.120 45.100 0.032 0.000 0.502 23 D N 0.554 120.971 120.400 0.029 0.000 2.454 23 D HA 0.558 5.198 4.640 -0.001 0.000 0.225 23 D C 1.230 177.548 176.300 0.029 0.000 1.081 23 D CA 0.192 54.205 54.000 0.021 0.000 0.864 23 D CB 1.477 42.282 40.800 0.008 0.000 1.040 23 D HN 0.514 nan 8.370 nan 0.000 0.517 24 A N 3.652 126.499 122.820 0.045 0.000 1.969 24 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 24 A C 2.050 179.653 177.584 0.032 0.000 1.169 24 A CA 1.659 53.748 52.037 0.087 0.000 0.635 24 A CB -0.286 18.779 19.000 0.108 0.000 0.810 24 A HN 0.598 nan 8.150 nan 0.000 0.445 25 A N 0.140 122.956 122.820 -0.006 0.000 1.858 25 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 25 A C 2.545 180.070 177.584 -0.098 0.000 1.190 25 A CA 2.176 54.178 52.037 -0.058 0.000 0.617 25 A CB -1.193 17.787 19.000 -0.034 0.000 0.827 25 A HN 1.097 nan 8.150 nan 0.000 0.443 26 A N -0.455 122.330 122.820 -0.059 0.000 1.892 26 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 26 A C 2.468 179.996 177.584 -0.095 0.000 1.188 26 A CA 2.291 54.292 52.037 -0.061 0.000 0.631 26 A CB -1.571 17.413 19.000 -0.026 0.000 0.822 26 A HN 0.837 nan 8.150 nan 0.000 0.447 27 G N -1.097 107.654 108.800 -0.082 0.000 2.446 27 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 27 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 27 G C 1.638 176.297 174.900 -0.400 0.000 1.168 27 G CA 1.192 46.232 45.100 -0.101 0.000 0.771 27 G HN 0.661 nan 8.290 nan 0.000 0.551 28 Q N 0.155 119.522 119.800 -0.721 0.000 2.096 28 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 28 Q C 2.759 178.453 176.000 -0.510 0.000 0.982 28 Q CA 1.658 56.784 55.803 -1.128 0.000 0.850 28 Q CB -0.332 27.869 28.738 -0.896 0.000 0.901 28 Q HN 0.425 nan 8.270 nan 0.000 0.422 29 A N 0.347 122.989 122.820 -0.296 0.000 2.015 29 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 29 A C 1.937 179.445 177.584 -0.126 0.000 1.163 29 A CA 1.622 53.558 52.037 -0.168 0.000 0.646 29 A CB -0.247 18.686 19.000 -0.111 0.000 0.806 29 A HN 0.229 nan 8.150 nan 0.000 0.448 30 K N -0.233 120.091 120.400 -0.127 0.000 2.400 30 K HA 0.324 4.644 4.320 -0.001 0.000 0.194 30 K C 1.393 177.974 176.600 -0.031 0.000 1.033 30 K CA 0.926 57.179 56.287 -0.057 0.000 1.021 30 K CB -0.237 32.248 32.500 -0.025 0.000 0.808 30 K HN 0.258 nan 8.250 nan 0.000 0.505 31 A N -0.055 122.711 122.820 -0.090 0.000 2.251 31 A HA 0.297 4.616 4.320 -0.001 0.000 0.209 31 A C 1.993 179.611 177.584 0.056 0.000 1.187 31 A CA 0.804 52.852 52.037 0.017 0.000 0.823 31 A CB -0.489 18.470 19.000 -0.068 0.000 0.846 31 A HN 0.314 nan 8.150 nan 0.000 0.486 32 A N 0.321 123.143 122.820 0.002 0.000 1.917 32 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 32 A C 2.236 179.852 177.584 0.055 0.000 1.182 32 A CA 2.229 54.278 52.037 0.020 0.000 0.633 32 A CB -1.103 17.894 19.000 -0.005 0.000 0.819 32 A HN 1.131 nan 8.150 nan 0.000 0.448 33 V N -2.805 117.144 119.914 0.058 0.000 2.667 33 V HA -0.201 3.919 4.120 -0.001 0.000 0.252 33 V C 2.240 178.392 176.094 0.096 0.000 1.065 33 V CA 1.498 63.834 62.300 0.060 0.000 1.083 33 V CB -1.857 29.994 31.823 0.047 0.000 0.692 33 V HN 0.583 nan 8.190 nan 0.000 0.468 34 C N 1.548 120.943 119.300 0.158 0.000 2.419 34 C HA 0.168 4.627 4.460 -0.001 0.000 0.281 34 C C 3.211 178.343 174.990 0.238 0.000 1.336 34 C CA 0.713 59.878 59.018 0.245 0.000 1.770 34 C CB -1.758 26.196 27.740 0.357 0.000 1.929 34 C HN 0.676 nan 8.230 nan 0.000 0.509 35 A N 0.885 123.824 122.820 0.198 0.000 2.121 35 A HA 0.199 4.518 4.320 -0.001 0.000 0.218 35 A C 2.360 179.983 177.584 0.065 0.000 1.154 35 A CA 1.550 53.683 52.037 0.160 0.000 0.679 35 A CB -0.618 18.465 19.000 0.138 0.000 0.795 35 A HN 0.577 nan 8.150 nan 0.000 0.458 36 A N -1.270 121.569 122.820 0.032 0.000 1.948 36 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 36 A C 2.095 179.623 177.584 -0.094 0.000 1.177 36 A CA 2.023 54.045 52.037 -0.025 0.000 0.636 36 A CB -0.826 18.160 19.000 -0.022 0.000 0.815 36 A HN 0.625 nan 8.150 nan 0.000 0.449 37 C N -3.518 115.710 119.300 -0.120 0.000 3.123 37 C HA 0.284 4.744 4.460 -0.001 0.000 0.399 37 C C 1.800 176.607 174.990 -0.305 0.000 1.320 37 C CA 0.053 58.912 59.018 -0.266 0.000 1.949 37 C CB -0.621 26.974 27.740 -0.241 0.000 2.692 37 C HN 0.685 nan 8.230 nan 0.000 0.623 38 H N 0.753 119.857 119.070 0.057 0.000 2.652 38 H HA 0.336 4.892 4.556 -0.001 0.000 0.274 38 H C 1.227 176.596 175.328 0.070 0.000 1.021 38 H CA 1.153 57.231 56.048 0.051 0.000 1.187 38 H CB 0.227 29.980 29.762 -0.015 0.000 1.505 38 H HN 0.526 nan 8.280 nan 0.000 0.530 39 G N 0.328 109.208 108.800 0.133 0.000 2.705 39 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 39 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 39 G C 0.889 175.884 174.900 0.159 0.000 1.285 39 G CA -0.156 45.011 45.100 0.111 0.000 0.800 39 G HN 0.373 nan 8.290 nan 0.000 0.611 40 A N 0.310 123.198 122.820 0.114 0.000 2.125 40 A HA 0.142 4.461 4.320 -0.001 0.000 0.219 40 A C 1.798 179.470 177.584 0.147 0.000 1.156 40 A CA 2.295 54.406 52.037 0.122 0.000 0.671 40 A CB -0.173 18.873 19.000 0.075 0.000 0.794 40 A HN 1.438 nan 8.150 nan 0.000 0.459 41 D N -2.941 117.541 120.400 0.137 0.000 2.501 41 D HA 0.292 4.931 4.640 -0.001 0.000 0.224 41 D C 0.959 177.350 176.300 0.151 0.000 1.202 41 D CA 0.548 54.619 54.000 0.118 0.000 0.829 41 D CB -0.544 40.299 40.800 0.072 0.000 1.023 41 D HN 0.665 nan 8.370 nan 0.000 0.499 42 G N 0.922 109.881 108.800 0.264 0.000 2.148 42 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 42 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 42 G C -0.112 174.878 174.900 0.149 0.000 0.981 42 G CA 0.081 45.359 45.100 0.297 0.000 0.670 42 G HN 0.518 nan 8.290 nan 0.000 0.528 43 N N 0.629 119.406 118.700 0.128 0.000 2.469 43 N HA 0.647 5.386 4.740 -0.001 0.000 0.253 43 N C 0.450 176.014 175.510 0.091 0.000 0.970 43 N CA 0.292 53.397 53.050 0.091 0.000 0.940 43 N CB 0.793 39.319 38.487 0.065 0.000 1.128 43 N HN 0.600 nan 8.380 nan 0.000 0.503 44 A N 1.636 124.516 122.820 0.100 0.000 2.386 44 A HA 0.255 4.575 4.320 -0.001 0.000 0.248 44 A C 1.228 178.832 177.584 0.034 0.000 1.082 44 A CA 0.051 52.137 52.037 0.081 0.000 0.789 44 A CB 0.258 19.343 19.000 0.142 0.000 1.025 44 A HN 0.782 nan 8.150 nan 0.000 0.490 45 T N -1.007 113.534 114.554 -0.021 0.000 2.964 45 T HA 0.289 4.639 4.350 -0.001 0.000 0.249 45 T C 0.461 175.129 174.700 -0.053 0.000 1.000 45 T CA 0.059 62.141 62.100 -0.030 0.000 0.992 45 T CB -0.348 68.496 68.868 -0.039 0.000 1.087 45 T HN 0.406 nan 8.240 nan 0.000 0.489 46 I N 3.418 123.910 120.570 -0.131 0.000 2.441 46 I HA 0.318 4.488 4.170 -0.001 0.000 0.287 46 I C -2.336 173.811 176.117 0.049 0.000 1.049 46 I CA -2.534 58.681 61.300 -0.141 0.000 1.381 46 I CB 0.863 38.581 38.000 -0.470 0.000 1.409 46 I HN -0.005 nan 8.210 nan 0.000 0.523 47 P HA -0.003 nan 4.420 nan 0.000 0.265 47 P C 0.803 178.233 177.300 0.217 0.000 1.187 47 P CA 0.797 63.966 63.100 0.115 0.000 0.766 47 P CB 0.541 32.285 31.700 0.073 0.000 0.820 48 G N 0.872 109.766 108.800 0.157 0.000 2.225 48 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 48 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 48 G C -0.287 174.633 174.900 0.033 0.000 0.988 48 G CA -0.300 44.856 45.100 0.093 0.000 0.625 48 G HN 0.435 nan 8.290 nan 0.000 0.527 49 Y N 2.004 122.303 120.300 -0.001 0.000 2.334 49 Y HA 0.580 5.129 4.550 -0.001 0.000 0.328 49 Y C -1.719 174.211 175.900 0.050 0.000 1.130 49 Y CA -2.311 55.785 58.100 -0.006 0.000 1.163 49 Y CB 1.546 39.962 38.460 -0.074 0.000 1.207 49 Y HN 0.027 nan 8.280 nan 0.000 0.471 50 P HA 0.220 nan 4.420 nan 0.000 0.292 50 P C -1.022 176.403 177.300 0.209 0.000 1.283 50 P CA -0.710 62.497 63.100 0.178 0.000 0.835 50 P CB 0.950 32.736 31.700 0.142 0.000 1.017 51 N N 1.985 120.756 118.700 0.120 0.000 2.492 51 N HA 0.075 4.815 4.740 -0.001 0.000 0.260 51 N C 0.972 176.481 175.510 -0.001 0.000 1.215 51 N CA -0.005 53.092 53.050 0.077 0.000 0.923 51 N CB 0.646 39.166 38.487 0.055 0.000 1.092 51 N HN 0.418 nan 8.380 nan 0.000 0.448 52 L N 0.419 121.588 121.223 -0.089 0.000 2.609 52 L HA 0.100 4.440 4.340 -0.001 0.000 0.230 52 L C 0.669 177.512 176.870 -0.044 0.000 1.087 52 L CA -0.043 54.672 54.840 -0.208 0.000 0.874 52 L CB -0.137 41.489 42.059 -0.722 0.000 1.114 52 L HN 0.455 nan 8.230 nan 0.000 0.488 53 K N 0.891 121.312 120.400 0.034 0.000 2.412 53 K HA 0.330 4.650 4.320 -0.001 0.000 0.281 53 K C 1.065 177.681 176.600 0.026 0.000 1.027 53 K CA 0.573 56.899 56.287 0.066 0.000 0.989 53 K CB 0.659 33.192 32.500 0.056 0.000 0.935 53 K HN 0.125 nan 8.250 nan 0.000 0.475 54 G N 1.194 110.002 108.800 0.014 0.000 2.196 54 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.268 54 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.268 54 G C 0.092 175.002 174.900 0.018 0.000 0.975 54 G CA 0.668 45.772 45.100 0.006 0.000 0.648 54 G HN 0.829 nan 8.290 nan 0.000 0.538 55 Q N 0.660 120.479 119.800 0.032 0.000 2.386 55 Q HA 0.312 4.652 4.340 -0.001 0.000 0.282 55 Q C 0.627 176.668 176.000 0.069 0.000 1.050 55 Q CA 0.282 56.114 55.803 0.048 0.000 0.918 55 Q CB 0.185 28.968 28.738 0.075 0.000 1.266 55 Q HN 0.534 nan 8.270 nan 0.000 0.423 56 N N 2.035 120.776 118.700 0.069 0.000 2.301 56 N HA -0.143 4.596 4.740 -0.001 0.000 0.267 56 N C 0.616 176.198 175.510 0.120 0.000 1.304 56 N CA 0.738 53.836 53.050 0.081 0.000 0.851 56 N CB 0.498 39.024 38.487 0.065 0.000 1.070 56 N HN 0.784 nan 8.380 nan 0.000 0.483 57 E N 2.449 122.698 120.200 0.082 0.000 2.033 57 E HA -0.355 3.995 4.350 -0.001 0.000 0.199 57 E C 1.180 177.826 176.600 0.077 0.000 1.011 57 E CA 1.649 58.095 56.400 0.076 0.000 0.815 57 E CB 0.055 29.789 29.700 0.056 0.000 0.755 57 E HN 0.750 nan 8.360 nan 0.000 0.451 58 Q N -0.926 118.920 119.800 0.076 0.000 2.135 58 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 58 Q C 2.047 178.098 176.000 0.085 0.000 0.981 58 Q CA 1.650 57.493 55.803 0.067 0.000 0.856 58 Q CB -0.306 28.470 28.738 0.062 0.000 0.902 58 Q HN 0.472 nan 8.270 nan 0.000 0.425 59 Y N 1.116 121.417 120.300 0.002 0.000 2.200 59 Y HA -0.178 4.373 4.550 0.000 0.000 0.290 59 Y C 1.939 177.839 175.900 -0.001 0.000 1.137 59 Y CA 1.110 59.208 58.100 -0.004 0.000 1.163 59 Y CB -0.203 38.252 38.460 -0.009 0.000 0.988 59 Y HN -0.026 nan 8.280 nan 0.000 0.518 60 I N -1.026 119.529 120.570 -0.025 0.000 2.151 60 I HA -0.376 3.794 4.170 -0.001 0.000 0.243 60 I C 2.304 178.339 176.117 -0.136 0.000 1.080 60 I CA 1.526 62.763 61.300 -0.106 0.000 1.339 60 I CB -0.676 37.332 38.000 0.014 0.000 1.039 60 I HN 0.098 nan 8.210 nan 0.000 0.409 61 V N 0.763 120.636 119.914 -0.069 0.000 2.237 61 V HA -0.309 3.811 4.120 -0.001 0.000 0.245 61 V C 2.682 178.719 176.094 -0.095 0.000 1.046 61 V CA 2.356 64.626 62.300 -0.049 0.000 1.007 61 V CB -0.798 31.018 31.823 -0.012 0.000 0.638 61 V HN 0.656 nan 8.190 nan 0.000 0.445 62 S N 1.083 116.706 115.700 -0.128 0.000 2.370 62 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 62 S C 2.140 176.593 174.600 -0.244 0.000 1.033 62 S CA 1.996 60.106 58.200 -0.150 0.000 1.011 62 S CB -0.814 62.323 63.200 -0.106 0.000 0.852 62 S HN 0.749 nan 8.310 nan 0.000 0.457 63 S N 2.310 117.751 115.700 -0.430 0.000 2.355 63 S HA 0.028 4.497 4.470 -0.001 0.000 0.222 63 S C 1.911 176.413 174.600 -0.164 0.000 1.031 63 S CA 1.017 58.948 58.200 -0.449 0.000 0.993 63 S CB -0.983 61.773 63.200 -0.739 0.000 0.859 63 S HN 0.536 nan 8.310 nan 0.000 0.453 64 I N 2.179 122.714 120.570 -0.058 0.000 2.163 64 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 64 I C 2.727 178.877 176.117 0.055 0.000 1.085 64 I CA 1.549 62.901 61.300 0.088 0.000 1.347 64 I CB -0.309 37.713 38.000 0.036 0.000 1.044 64 I HN 0.280 nan 8.210 nan 0.000 0.408 65 K N 0.777 121.165 120.400 -0.021 0.000 2.074 65 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 65 K C 2.248 178.817 176.600 -0.052 0.000 1.048 65 K CA 1.578 57.850 56.287 -0.025 0.000 0.926 65 K CB -0.385 32.093 32.500 -0.037 0.000 0.713 65 K HN 0.354 nan 8.250 nan 0.000 0.444 66 A N 0.892 123.634 122.820 -0.129 0.000 1.917 66 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 66 A C 1.909 179.357 177.584 -0.226 0.000 1.182 66 A CA 1.530 53.440 52.037 -0.211 0.000 0.633 66 A CB -0.806 17.997 19.000 -0.330 0.000 0.819 66 A HN 0.303 nan 8.150 nan 0.000 0.448 67 Y N -0.406 119.863 120.300 -0.051 0.000 2.242 67 Y HA -0.102 4.448 4.550 -0.001 0.000 0.291 67 Y C 2.390 178.276 175.900 -0.024 0.000 1.137 67 Y CA 1.678 59.758 58.100 -0.035 0.000 1.181 67 Y CB -0.185 38.256 38.460 -0.033 0.000 0.989 67 Y HN 0.277 nan 8.280 nan 0.000 0.527 68 K N 0.166 120.638 120.400 0.120 0.000 2.155 68 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 68 K C 0.771 177.390 176.600 0.032 0.000 1.052 68 K CA 1.175 57.503 56.287 0.068 0.000 0.948 68 K CB -0.025 32.504 32.500 0.049 0.000 0.728 68 K HN 0.226 nan 8.250 nan 0.000 0.448 69 N N 1.360 120.065 118.700 0.009 0.000 2.383 69 N HA -0.003 4.737 4.740 -0.001 0.000 0.192 69 N C -0.592 174.912 175.510 -0.009 0.000 1.141 69 N CA 0.377 53.423 53.050 -0.007 0.000 0.851 69 N CB 0.394 38.866 38.487 -0.024 0.000 0.976 69 N HN 0.141 nan 8.380 nan 0.000 0.465 70 K N -0.426 119.977 120.400 0.005 0.000 3.130 70 K HA -0.235 4.084 4.320 -0.001 0.000 0.282 70 K C 0.384 176.970 176.600 -0.023 0.000 1.145 70 K CA 0.792 57.084 56.287 0.008 0.000 0.831 70 K CB -1.349 31.158 32.500 0.012 0.000 1.226 70 K HN 0.365 nan 8.250 nan 0.000 0.478 71 E N 0.411 120.573 120.200 -0.063 0.000 2.358 71 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 71 E C 0.061 176.595 176.600 -0.110 0.000 1.010 71 E CA 0.518 56.867 56.400 -0.085 0.000 0.856 71 E CB 0.224 29.862 29.700 -0.103 0.000 0.795 71 E HN 0.263 nan 8.360 nan 0.000 0.504 72 R N -0.001 120.410 120.500 -0.149 0.000 2.343 72 R HA 0.317 4.657 4.340 -0.001 0.000 0.320 72 R C -0.048 176.254 176.300 0.003 0.000 0.956 72 R CA -0.129 55.889 56.100 -0.137 0.000 0.836 72 R CB 1.789 31.851 30.300 -0.397 0.000 1.151 72 R HN -0.079 nan 8.270 nan 0.000 0.450 73 S N 0.601 116.308 115.700 0.012 0.000 2.604 73 S HA 0.089 4.559 4.470 -0.001 0.000 0.235 73 S C 0.970 175.589 174.600 0.032 0.000 1.043 73 S CA -0.299 57.919 58.200 0.029 0.000 0.997 73 S CB 1.024 64.230 63.200 0.011 0.000 0.956 73 S HN 0.798 nan 8.310 nan 0.000 0.535 74 G N 1.471 110.289 108.800 0.030 0.000 2.647 74 G HA2 0.391 4.351 3.960 -0.001 0.000 0.234 74 G HA3 0.391 4.351 3.960 -0.001 0.000 0.234 74 G C 0.525 175.435 174.900 0.017 0.000 1.252 74 G CA -0.066 45.046 45.100 0.021 0.000 0.846 74 G HN 0.400 nan 8.290 nan 0.000 0.589 75 G N -0.449 108.352 108.800 0.002 0.000 2.138 75 G HA2 0.319 4.279 3.960 -0.001 0.000 0.256 75 G HA3 0.319 4.279 3.960 -0.001 0.000 0.256 75 G C 0.927 175.806 174.900 -0.035 0.000 1.141 75 G CA 0.472 45.566 45.100 -0.010 0.000 0.967 75 G HN 1.251 nan 8.290 nan 0.000 0.435 76 L N 0.365 121.562 121.223 -0.043 0.000 2.208 76 L HA -0.259 4.080 4.340 -0.001 0.000 0.478 76 L C 2.547 179.363 176.870 -0.090 0.000 0.724 76 L CA 0.999 55.781 54.840 -0.097 0.000 2.975 76 L CB -1.822 40.118 42.059 -0.197 0.000 0.837 76 L HN 0.659 nan 8.230 nan 0.000 0.703 77 A N 0.282 123.098 122.820 -0.007 0.000 1.908 77 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 77 A C 2.303 179.920 177.584 0.055 0.000 1.181 77 A CA 2.933 55.030 52.037 0.100 0.000 0.627 77 A CB -0.433 18.688 19.000 0.200 0.000 0.818 77 A HN 0.661 nan 8.150 nan 0.000 0.445 78 A N -0.541 122.296 122.820 0.029 0.000 1.902 78 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 78 A C 2.197 179.772 177.584 -0.015 0.000 1.181 78 A CA 1.764 53.815 52.037 0.023 0.000 0.623 78 A CB -1.033 17.976 19.000 0.016 0.000 0.818 78 A HN 0.461 nan 8.150 nan 0.000 0.443 79 V N -0.652 119.237 119.914 -0.042 0.000 2.380 79 V HA -0.316 3.803 4.120 -0.001 0.000 0.251 79 V C 2.558 178.598 176.094 -0.089 0.000 1.063 79 V CA 2.469 64.738 62.300 -0.052 0.000 1.055 79 V CB -0.681 31.112 31.823 -0.050 0.000 0.657 79 V HN 0.663 nan 8.190 nan 0.000 0.455 80 M N -0.611 118.879 119.600 -0.182 0.000 2.288 80 M HA -0.063 4.416 4.480 -0.001 0.000 0.266 80 M C 2.076 178.259 176.300 -0.194 0.000 1.072 80 M CA 1.570 56.681 55.300 -0.314 0.000 1.132 80 M CB -0.529 31.585 32.600 -0.810 0.000 1.386 80 M HN 0.290 nan 8.290 nan 0.000 0.432 81 Q N -0.525 119.242 119.800 -0.056 0.000 2.050 81 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 81 Q C 2.099 178.113 176.000 0.024 0.000 0.980 81 Q CA 1.903 57.744 55.803 0.064 0.000 0.840 81 Q CB -0.396 28.403 28.738 0.101 0.000 0.898 81 Q HN 0.670 nan 8.270 nan 0.000 0.424 82 A N 0.771 123.593 122.820 0.003 0.000 1.883 82 A HA -0.315 4.004 4.320 -0.001 0.000 0.217 82 A C 2.017 179.601 177.584 0.001 0.000 1.186 82 A CA 1.929 53.968 52.037 0.003 0.000 0.624 82 A CB -0.697 18.302 19.000 -0.001 0.000 0.822 82 A HN 0.356 nan 8.150 nan 0.000 0.444 83 Q N -0.113 119.679 119.800 -0.013 0.000 2.124 83 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 83 Q C 1.915 177.920 176.000 0.007 0.000 0.977 83 Q CA 2.202 58.002 55.803 -0.004 0.000 0.850 83 Q CB -0.585 28.146 28.738 -0.010 0.000 0.901 83 Q HN 0.549 nan 8.270 nan 0.000 0.429 84 A N -0.087 122.737 122.820 0.007 0.000 2.015 84 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 84 A C 2.214 179.818 177.584 0.034 0.000 1.163 84 A CA 1.496 53.553 52.037 0.033 0.000 0.646 84 A CB -0.845 18.201 19.000 0.076 0.000 0.806 84 A HN 0.595 nan 8.150 nan 0.000 0.448 85 S N 0.244 115.961 115.700 0.028 0.000 2.402 85 S HA -0.058 4.411 4.470 -0.001 0.000 0.229 85 S C 1.652 176.264 174.600 0.020 0.000 1.021 85 S CA 1.280 59.495 58.200 0.024 0.000 0.974 85 S CB -0.671 62.541 63.200 0.020 0.000 0.800 85 S HN 0.478 nan 8.310 nan 0.000 0.484 86 L N 0.760 121.994 121.223 0.018 0.000 2.551 86 L HA 0.281 4.620 4.340 -0.001 0.000 0.228 86 L C 0.414 177.295 176.870 0.019 0.000 1.153 86 L CA 0.225 55.075 54.840 0.017 0.000 0.851 86 L CB -0.610 41.459 42.059 0.016 0.000 0.959 86 L HN 0.301 nan 8.230 nan 0.000 0.451 87 L N -1.106 120.131 121.223 0.023 0.000 2.334 87 L HA 0.298 4.637 4.340 -0.001 0.000 0.275 87 L C 1.132 178.015 176.870 0.022 0.000 1.036 87 L CA -0.417 54.438 54.840 0.025 0.000 0.807 87 L CB 1.787 43.866 42.059 0.033 0.000 1.231 87 L HN 0.049 nan 8.230 nan 0.000 0.438 88 S N 0.601 116.312 115.700 0.020 0.000 2.327 88 S HA 0.145 4.615 4.470 -0.001 0.000 0.157 88 S C 0.272 174.881 174.600 0.016 0.000 1.227 88 S CA 0.462 58.671 58.200 0.016 0.000 1.907 88 S CB 0.288 63.496 63.200 0.013 0.000 0.563 88 S HN 0.759 nan 8.310 nan 0.000 0.377 89 D N -0.947 119.462 120.400 0.015 0.000 1.979 89 D HA 0.172 4.812 4.640 -0.001 0.000 0.399 89 D C 0.942 177.252 176.300 0.017 0.000 1.016 89 D CA 0.095 54.104 54.000 0.015 0.000 0.928 89 D CB -0.368 40.438 40.800 0.010 0.000 1.739 89 D HN 0.198 nan 8.370 nan 0.000 0.537 90 D N 1.640 122.049 120.400 0.015 0.000 2.092 90 D HA -0.136 4.504 4.640 -0.001 0.000 0.193 90 D C 1.391 177.703 176.300 0.021 0.000 0.994 90 D CA 1.214 55.224 54.000 0.016 0.000 0.828 90 D CB 0.039 40.846 40.800 0.011 0.000 0.963 90 D HN 0.057 nan 8.370 nan 0.000 0.450 91 D N -0.147 120.266 120.400 0.021 0.000 2.116 91 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 91 D C 2.262 178.588 176.300 0.043 0.000 0.998 91 D CA 0.597 54.614 54.000 0.028 0.000 0.836 91 D CB -0.300 40.517 40.800 0.027 0.000 0.951 91 D HN 0.314 nan 8.370 nan 0.000 0.449 92 I N 0.984 121.577 120.570 0.039 0.000 2.142 92 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 92 I C 2.508 178.656 176.117 0.051 0.000 1.078 92 I CA 1.109 62.436 61.300 0.045 0.000 1.343 92 I CB -0.311 37.707 38.000 0.029 0.000 1.046 92 I HN -0.066 nan 8.210 nan 0.000 0.405 93 A N 1.087 123.931 122.820 0.040 0.000 1.908 93 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 93 A C 2.071 179.689 177.584 0.056 0.000 1.181 93 A CA 2.098 54.159 52.037 0.041 0.000 0.627 93 A CB -0.710 18.308 19.000 0.029 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.445 94 N N 0.126 118.857 118.700 0.053 0.000 2.106 94 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 94 N C 1.694 177.264 175.510 0.099 0.000 1.029 94 N CA 1.429 54.513 53.050 0.057 0.000 0.848 94 N CB -0.577 37.928 38.487 0.030 0.000 1.007 94 N HN 0.496 nan 8.380 nan 0.000 0.423 95 L N 0.831 122.126 121.223 0.121 0.000 2.079 95 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 95 L C 2.406 179.452 176.870 0.293 0.000 1.081 95 L CA 1.184 56.160 54.840 0.226 0.000 0.752 95 L CB -0.491 41.706 42.059 0.230 0.000 0.896 95 L HN 0.124 nan 8.230 nan 0.000 0.433 96 A N -0.001 122.927 122.820 0.181 0.000 1.877 96 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 96 A C 2.527 180.194 177.584 0.138 0.000 1.186 96 A CA 1.769 53.896 52.037 0.149 0.000 0.620 96 A CB -0.747 18.303 19.000 0.083 0.000 0.822 96 A HN 0.401 nan 8.150 nan 0.000 0.443 97 A N -1.627 121.263 122.820 0.116 0.000 1.972 97 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 97 A C 2.085 179.731 177.584 0.104 0.000 1.169 97 A CA 1.540 53.632 52.037 0.092 0.000 0.635 97 A CB -0.725 18.320 19.000 0.075 0.000 0.810 97 A HN 0.780 nan 8.150 nan 0.000 0.446 98 Y N -1.327 118.965 120.300 -0.014 0.000 2.084 98 Y HA -0.254 4.296 4.550 -0.000 0.000 0.279 98 Y C 2.291 178.133 175.900 -0.097 0.000 1.119 98 Y CA 2.055 60.092 58.100 -0.106 0.000 1.101 98 Y CB -0.452 37.874 38.460 -0.223 0.000 0.989 98 Y HN 0.289 nan 8.280 nan 0.000 0.484 99 Y N 0.122 120.258 120.300 -0.274 0.000 2.207 99 Y HA -0.266 4.283 4.550 -0.001 0.000 0.287 99 Y C 3.150 178.922 175.900 -0.214 0.000 1.156 99 Y CA 1.832 59.711 58.100 -0.367 0.000 1.182 99 Y CB -0.983 37.385 38.460 -0.153 0.000 0.979 99 Y HN 0.271 nan 8.280 nan 0.000 0.521 100 S N -1.301 114.427 115.700 0.047 0.000 2.419 100 S HA -0.171 4.298 4.470 -0.001 0.000 0.233 100 S C 2.159 176.748 174.600 -0.018 0.000 1.016 100 S CA 1.484 59.701 58.200 0.029 0.000 0.974 100 S CB -0.459 62.769 63.200 0.048 0.000 0.786 100 S HN 0.360 nan 8.310 nan 0.000 0.492 101 S N 0.576 116.239 115.700 -0.062 0.000 2.562 101 S HA 0.336 4.806 4.470 -0.001 0.000 0.221 101 S C 0.654 175.200 174.600 -0.090 0.000 0.975 101 S CA -0.124 58.041 58.200 -0.059 0.000 0.918 101 S CB -0.208 62.969 63.200 -0.038 0.000 0.772 101 S HN 0.412 nan 8.310 nan 0.000 0.531 102 L N 0.000 121.137 121.223 -0.143 0.000 0.000 102 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 102 L CA 0.000 54.759 54.840 -0.135 0.000 0.000 102 L CB 0.000 41.944 42.059 -0.191 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000