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 1yxb_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTFEELFTEL QHKAANXXXX TSRTAELVDK GVHAIGKKVV EEAAEVWXAA DATA SEQUENCE EYEGKDAAAE EISQLLYHVQ VXXVARGISL DDVYAHLL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.653 176.600 0.088 0.000 0.988 4 K CA 0.000 56.323 56.287 0.059 0.000 0.838 4 K CB 0.000 32.529 32.500 0.048 0.000 1.064 5 T N 1.026 115.639 114.554 0.098 0.000 2.904 5 T HA 0.145 4.495 4.350 -0.000 0.000 0.290 5 T C 0.581 175.402 174.700 0.203 0.000 1.018 5 T CA -0.414 61.773 62.100 0.145 0.000 1.075 5 T CB 0.695 69.640 68.868 0.129 0.000 0.986 5 T HN 0.127 nan 8.240 nan 0.000 0.523 6 F N 1.674 121.683 119.950 0.098 0.000 2.126 6 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 6 F C 2.215 178.108 175.800 0.155 0.000 1.096 6 F CA 1.679 59.751 58.000 0.121 0.000 1.255 6 F CB -0.153 38.924 39.000 0.128 0.000 0.997 6 F HN 0.713 nan 8.300 nan 0.000 0.479 7 E N -0.315 120.061 120.200 0.293 0.000 2.150 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 7 E C 2.014 178.707 176.600 0.155 0.000 0.985 7 E CA 1.431 57.965 56.400 0.223 0.000 0.814 7 E CB -0.222 29.631 29.700 0.255 0.000 0.752 7 E HN 0.612 nan 8.360 nan 0.000 0.466 8 E N 0.752 121.021 120.200 0.116 0.000 2.046 8 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 8 E C 2.179 178.806 176.600 0.046 0.000 0.982 8 E CA 0.604 57.048 56.400 0.074 0.000 0.800 8 E CB -0.008 29.729 29.700 0.063 0.000 0.756 8 E HN 0.185 nan 8.360 nan 0.000 0.449 9 L N 0.230 121.474 121.223 0.036 0.000 2.131 9 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 9 L C 2.356 179.223 176.870 -0.004 0.000 1.092 9 L CA 0.680 55.525 54.840 0.009 0.000 0.759 9 L CB -0.313 41.748 42.059 0.003 0.000 0.903 9 L HN 0.129 nan 8.230 nan 0.000 0.435 10 F N 0.907 120.746 119.950 -0.185 0.000 2.146 10 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 10 F C 2.443 178.184 175.800 -0.097 0.000 1.096 10 F CA 1.787 59.666 58.000 -0.202 0.000 1.275 10 F CB -0.441 38.387 39.000 -0.286 0.000 1.008 10 F HN -0.087 nan 8.300 nan 0.000 0.480 11 T N 0.370 114.866 114.554 -0.097 0.000 2.867 11 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 11 T C 1.745 176.365 174.700 -0.133 0.000 1.057 11 T CA 1.345 63.358 62.100 -0.146 0.000 1.136 11 T CB -0.212 68.646 68.868 -0.017 0.000 0.874 11 T HN 0.280 nan 8.240 nan 0.000 0.466 12 E N 1.239 121.389 120.200 -0.083 0.000 2.072 12 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 12 E C 2.290 178.862 176.600 -0.047 0.000 0.985 12 E CA 0.748 57.128 56.400 -0.032 0.000 0.801 12 E CB -0.347 29.347 29.700 -0.010 0.000 0.750 12 E HN 0.472 nan 8.360 nan 0.000 0.452 13 L N 0.782 121.927 121.223 -0.131 0.000 2.141 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 13 L C 2.580 179.319 176.870 -0.220 0.000 1.094 13 L CA 0.972 55.720 54.840 -0.153 0.000 0.763 13 L CB -0.384 41.569 42.059 -0.177 0.000 0.908 13 L HN 0.114 nan 8.230 nan 0.000 0.437 14 Q N -1.091 118.506 119.800 -0.339 0.000 2.170 14 Q HA -0.241 4.099 4.340 -0.000 0.000 0.203 14 Q C 2.127 178.060 176.000 -0.111 0.000 0.976 14 Q CA 1.364 56.995 55.803 -0.287 0.000 0.858 14 Q CB -0.188 28.339 28.738 -0.352 0.000 0.907 14 Q HN 0.590 nan 8.270 nan 0.000 0.433 15 H N 1.081 120.062 119.070 -0.148 0.000 2.363 15 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 15 H C 1.423 176.708 175.328 -0.072 0.000 1.074 15 H CA 0.986 56.978 56.048 -0.092 0.000 1.354 15 H CB 0.409 30.128 29.762 -0.073 0.000 1.397 15 H HN 0.072 nan 8.280 nan 0.000 0.516 16 K N 0.215 120.524 120.400 -0.151 0.000 2.442 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.198 16 K C 1.789 178.299 176.600 -0.150 0.000 1.042 16 K CA 0.609 56.793 56.287 -0.172 0.000 0.958 16 K CB 0.222 32.683 32.500 -0.065 0.000 0.766 16 K HN 0.224 nan 8.250 nan 0.000 0.474 17 A N 0.661 123.398 122.820 -0.138 0.000 2.275 17 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 17 A C 2.016 179.536 177.584 -0.106 0.000 1.201 17 A CA 0.585 52.558 52.037 -0.107 0.000 0.843 17 A CB -0.063 18.876 19.000 -0.102 0.000 0.873 17 A HN 0.233 nan 8.150 nan 0.000 0.492 18 A N -0.073 122.660 122.820 -0.146 0.000 2.172 18 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 18 A C 0.982 178.504 177.584 -0.102 0.000 1.154 18 A CA 0.600 52.566 52.037 -0.119 0.000 0.701 18 A CB -0.205 18.708 19.000 -0.144 0.000 0.789 18 A HN 0.567 nan 8.150 nan 0.000 0.465 25 S N 2.123 117.818 115.700 -0.008 0.000 2.845 25 S HA 0.011 4.481 4.470 -0.000 0.000 0.246 25 S C 1.411 176.009 174.600 -0.003 0.000 0.987 25 S CA 0.716 58.914 58.200 -0.003 0.000 1.012 25 S CB -0.287 62.911 63.200 -0.002 0.000 0.793 25 S HN 0.249 nan 8.310 nan 0.000 0.544 26 R N 0.597 121.094 120.500 -0.006 0.000 1.835 26 R HA 0.181 4.521 4.340 -0.000 0.000 0.162 26 R C 0.468 176.767 176.300 -0.002 0.000 1.911 26 R CA 0.436 56.533 56.100 -0.006 0.000 1.491 26 R CB -0.768 29.526 30.300 -0.010 0.000 1.166 26 R HN 0.159 nan 8.270 nan 0.000 0.478 27 T N 1.708 116.261 114.554 -0.002 0.000 2.909 27 T HA 0.347 4.697 4.350 -0.000 0.000 0.289 27 T C -0.252 174.466 174.700 0.030 0.000 1.005 27 T CA -0.345 61.758 62.100 0.006 0.000 1.084 27 T CB 1.441 70.310 68.868 0.002 0.000 0.975 27 T HN 0.444 nan 8.240 nan 0.000 0.509 28 A N 3.093 125.946 122.820 0.055 0.000 2.498 28 A HA -0.056 4.264 4.320 -0.000 0.000 0.287 28 A C 0.705 178.343 177.584 0.090 0.000 1.000 28 A CA 0.448 52.545 52.037 0.101 0.000 1.036 28 A CB -0.270 18.843 19.000 0.189 0.000 0.842 28 A HN 0.645 nan 8.150 nan 0.000 0.474 29 E N 3.172 123.406 120.200 0.056 0.000 2.490 29 E HA 0.289 4.639 4.350 -0.000 0.000 0.232 29 E C 0.586 177.207 176.600 0.036 0.000 1.091 29 E CA -0.116 56.303 56.400 0.032 0.000 1.050 29 E CB 0.427 30.133 29.700 0.011 0.000 1.342 29 E HN 0.739 nan 8.360 nan 0.000 0.454 30 L N 0.075 121.327 121.223 0.048 0.000 2.313 30 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 30 L C 2.072 178.958 176.870 0.026 0.000 1.119 30 L CA 0.377 55.247 54.840 0.050 0.000 0.809 30 L CB -0.121 41.984 42.059 0.077 0.000 0.933 30 L HN 0.176 nan 8.230 nan 0.000 0.449 31 V N -0.027 119.891 119.914 0.007 0.000 2.469 31 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 31 V C 2.117 178.212 176.094 0.002 0.000 1.064 31 V CA 2.175 64.473 62.300 -0.004 0.000 1.066 31 V CB -0.536 31.274 31.823 -0.022 0.000 0.667 31 V HN 0.493 nan 8.190 nan 0.000 0.461 32 D N 0.098 120.501 120.400 0.004 0.000 2.123 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 32 D C 2.211 178.519 176.300 0.013 0.000 0.976 32 D CA 1.134 55.137 54.000 0.005 0.000 0.831 32 D CB -0.070 40.732 40.800 0.003 0.000 0.974 32 D HN 0.371 nan 8.370 nan 0.000 0.469 33 K N -0.344 120.069 120.400 0.022 0.000 2.209 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 33 K C 1.146 177.769 176.600 0.037 0.000 1.048 33 K CA 0.727 57.032 56.287 0.031 0.000 0.940 33 K CB -0.072 32.453 32.500 0.042 0.000 0.729 33 K HN 0.296 nan 8.250 nan 0.000 0.451 34 G N -0.294 108.527 108.800 0.035 0.000 2.592 34 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.684 34 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.684 34 G C 0.520 175.450 174.900 0.050 0.000 1.291 34 G CA -0.488 44.636 45.100 0.039 0.000 0.891 34 G HN -0.143 nan 8.290 nan 0.000 0.544 35 V N -0.085 119.859 119.914 0.050 0.000 2.287 35 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 35 V C 2.381 178.507 176.094 0.053 0.000 1.053 35 V CA 3.220 65.546 62.300 0.043 0.000 1.027 35 V CB -1.058 30.788 31.823 0.039 0.000 0.646 35 V HN 0.898 nan 8.190 nan 0.000 0.447 36 H N 0.393 119.463 119.070 -0.000 0.000 2.319 36 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 36 H C 2.150 177.476 175.328 -0.003 0.000 1.097 36 H CA 2.218 58.265 56.048 -0.001 0.000 1.285 36 H CB -0.204 29.558 29.762 -0.001 0.000 1.368 36 H HN 0.398 nan 8.280 nan 0.000 0.495 37 A N 0.196 123.086 122.820 0.117 0.000 1.930 37 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 37 A C 2.488 180.065 177.584 -0.011 0.000 1.175 37 A CA 1.539 53.610 52.037 0.058 0.000 0.627 37 A CB -0.583 18.464 19.000 0.078 0.000 0.815 37 A HN 0.521 nan 8.150 nan 0.000 0.443 38 I N -0.465 120.104 120.570 -0.002 0.000 2.353 38 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 38 I C 2.665 178.749 176.117 -0.056 0.000 1.119 38 I CA 0.904 62.201 61.300 -0.006 0.000 1.417 38 I CB -0.599 37.411 38.000 0.018 0.000 1.078 38 I HN 0.370 nan 8.210 nan 0.000 0.421 39 G N 1.165 109.917 108.800 -0.079 0.000 2.442 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 39 G C 1.735 176.552 174.900 -0.139 0.000 1.141 39 G CA 0.584 45.620 45.100 -0.108 0.000 0.763 39 G HN 0.310 nan 8.290 nan 0.000 0.554 40 K N 0.208 120.500 120.400 -0.180 0.000 2.057 40 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 40 K C 2.610 179.131 176.600 -0.133 0.000 1.049 40 K CA 1.129 57.323 56.287 -0.155 0.000 0.931 40 K CB -0.071 32.350 32.500 -0.132 0.000 0.714 40 K HN 0.075 nan 8.250 nan 0.000 0.440 41 K N 0.709 121.004 120.400 -0.176 0.000 2.057 41 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 41 K C 2.204 178.664 176.600 -0.232 0.000 1.050 41 K CA 0.878 56.983 56.287 -0.304 0.000 0.935 41 K CB -0.583 31.535 32.500 -0.636 0.000 0.715 41 K HN -0.011 nan 8.250 nan 0.000 0.439 42 V N 1.210 121.046 119.914 -0.129 0.000 2.343 42 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 42 V C 2.495 178.577 176.094 -0.019 0.000 1.051 42 V CA 1.340 63.620 62.300 -0.032 0.000 1.036 42 V CB -0.348 31.473 31.823 -0.004 0.000 0.654 42 V HN -0.024 nan 8.190 nan 0.000 0.451 43 V N 0.900 120.791 119.914 -0.037 0.000 2.427 43 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 43 V C 2.518 178.611 176.094 -0.002 0.000 1.051 43 V CA 2.232 64.522 62.300 -0.017 0.000 1.048 43 V CB -0.575 31.227 31.823 -0.035 0.000 0.666 43 V HN 0.881 nan 8.190 nan 0.000 0.456 44 E N -0.539 119.645 120.200 -0.026 0.000 2.112 44 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 44 E C 1.910 178.520 176.600 0.016 0.000 0.979 44 E CA 1.051 57.444 56.400 -0.010 0.000 0.814 44 E CB -0.309 29.371 29.700 -0.033 0.000 0.762 44 E HN 0.472 nan 8.360 nan 0.000 0.460 45 E N 1.122 121.329 120.200 0.011 0.000 2.106 45 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 45 E C 2.158 178.810 176.600 0.086 0.000 0.984 45 E CA 1.122 57.557 56.400 0.058 0.000 0.806 45 E CB -0.246 29.507 29.700 0.088 0.000 0.750 45 E HN 0.443 nan 8.360 nan 0.000 0.458 46 A N 1.632 124.498 122.820 0.077 0.000 1.908 46 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 46 A C 2.432 180.109 177.584 0.155 0.000 1.181 46 A CA 2.191 54.286 52.037 0.096 0.000 0.627 46 A CB -0.590 18.451 19.000 0.068 0.000 0.818 46 A HN 0.273 nan 8.150 nan 0.000 0.445 47 A N -0.440 122.469 122.820 0.148 0.000 1.930 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 47 A C 1.944 179.624 177.584 0.159 0.000 1.175 47 A CA 1.490 53.639 52.037 0.186 0.000 0.627 47 A CB -0.438 18.629 19.000 0.111 0.000 0.815 47 A HN 0.604 nan 8.150 nan 0.000 0.443 48 E N -0.247 120.021 120.200 0.114 0.000 2.106 48 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 48 E C 2.065 178.744 176.600 0.131 0.000 0.984 48 E CA 1.199 57.657 56.400 0.097 0.000 0.806 48 E CB -0.292 29.453 29.700 0.076 0.000 0.750 48 E HN 0.409 nan 8.360 nan 0.000 0.458 49 V N 1.179 121.183 119.914 0.149 0.000 2.295 49 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 49 V C 1.363 177.594 176.094 0.229 0.000 1.049 49 V CA 1.127 63.520 62.300 0.155 0.000 1.024 49 V CB -0.403 31.497 31.823 0.128 0.000 0.648 49 V HN 0.346 nan 8.190 nan 0.000 0.447 53 A N 0.255 123.159 122.820 0.140 0.000 1.978 53 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 53 A C 1.764 179.396 177.584 0.081 0.000 1.170 53 A CA 2.477 54.586 52.037 0.119 0.000 0.636 53 A CB -0.333 18.762 19.000 0.158 0.000 0.810 53 A HN 0.595 nan 8.150 nan 0.000 0.448 54 E N -1.777 118.460 120.200 0.061 0.000 2.075 54 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 54 E C 1.312 177.748 176.600 -0.274 0.000 0.969 54 E CA 1.126 57.439 56.400 -0.144 0.000 0.815 54 E CB -0.177 29.341 29.700 -0.302 0.000 0.776 54 E HN 0.709 nan 8.360 nan 0.000 0.457 55 Y N -0.228 120.077 120.300 0.008 0.000 2.462 55 Y HA 0.306 4.856 4.550 0.000 0.000 0.253 55 Y C 0.634 176.538 175.900 0.007 0.000 1.095 55 Y CA -0.261 57.838 58.100 -0.002 0.000 1.283 55 Y CB 0.714 39.160 38.460 -0.023 0.000 1.138 55 Y HN -0.138 nan 8.280 nan 0.000 0.522 56 E N -0.071 120.219 120.200 0.151 0.000 2.285 56 E HA 0.396 4.746 4.350 -0.000 0.000 0.254 56 E C 0.189 176.829 176.600 0.066 0.000 1.011 56 E CA -0.537 55.922 56.400 0.098 0.000 0.873 56 E CB 0.813 30.565 29.700 0.087 0.000 1.229 56 E HN 0.176 nan 8.360 nan 0.000 0.422 57 G N 0.189 109.021 108.800 0.053 0.000 2.616 57 G HA2 0.063 4.023 3.960 -0.000 0.000 0.268 57 G HA3 0.063 4.023 3.960 -0.000 0.000 0.268 57 G C 0.648 175.572 174.900 0.040 0.000 1.213 57 G CA -0.215 44.909 45.100 0.040 0.000 0.926 57 G HN 0.302 nan 8.290 nan 0.000 0.523 58 K N -0.801 119.619 120.400 0.033 0.000 2.063 58 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 58 K C 1.962 178.583 176.600 0.034 0.000 1.048 58 K CA 1.840 58.146 56.287 0.032 0.000 0.928 58 K CB -0.058 32.457 32.500 0.025 0.000 0.713 58 K HN 0.615 nan 8.250 nan 0.000 0.442 59 D N 0.306 120.725 120.400 0.032 0.000 2.117 59 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 59 D C 1.785 178.108 176.300 0.037 0.000 0.982 59 D CA 1.288 55.307 54.000 0.032 0.000 0.828 59 D CB 0.043 40.859 40.800 0.027 0.000 0.967 59 D HN 0.199 nan 8.370 nan 0.000 0.464 60 A N 0.418 123.262 122.820 0.040 0.000 1.902 60 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 60 A C 2.346 179.963 177.584 0.056 0.000 1.181 60 A CA 2.094 54.159 52.037 0.046 0.000 0.623 60 A CB -1.029 17.999 19.000 0.048 0.000 0.818 60 A HN 0.331 nan 8.150 nan 0.000 0.443 61 A N -0.314 122.541 122.820 0.058 0.000 1.930 61 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 61 A C 2.457 180.079 177.584 0.063 0.000 1.175 61 A CA 1.835 53.912 52.037 0.067 0.000 0.627 61 A CB -0.858 18.181 19.000 0.064 0.000 0.815 61 A HN 0.995 nan 8.150 nan 0.000 0.443 62 A N -0.342 122.510 122.820 0.053 0.000 1.898 62 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 62 A C 2.016 179.635 177.584 0.059 0.000 1.181 62 A CA 1.704 53.773 52.037 0.053 0.000 0.620 62 A CB -0.493 18.533 19.000 0.043 0.000 0.819 62 A HN 0.650 nan 8.150 nan 0.000 0.442 63 E N -0.361 119.872 120.200 0.055 0.000 2.051 63 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 63 E C 1.814 178.457 176.600 0.072 0.000 0.991 63 E CA 1.261 57.694 56.400 0.055 0.000 0.799 63 E CB -0.059 29.668 29.700 0.045 0.000 0.748 63 E HN 0.533 nan 8.360 nan 0.000 0.449 64 E N 0.479 120.725 120.200 0.077 0.000 2.110 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 64 E C 2.217 178.882 176.600 0.109 0.000 0.988 64 E CA 0.726 57.182 56.400 0.094 0.000 0.804 64 E CB -0.182 29.574 29.700 0.092 0.000 0.745 64 E HN 0.463 nan 8.360 nan 0.000 0.458 65 I N 1.559 122.187 120.570 0.097 0.000 2.315 65 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 65 I C 2.568 178.759 176.117 0.123 0.000 1.117 65 I CA 1.306 62.666 61.300 0.101 0.000 1.404 65 I CB -0.306 37.741 38.000 0.078 0.000 1.071 65 I HN 0.082 nan 8.210 nan 0.000 0.419 66 S N 0.131 115.901 115.700 0.116 0.000 2.383 66 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 66 S C 1.961 176.659 174.600 0.162 0.000 1.026 66 S CA 0.731 59.009 58.200 0.131 0.000 0.981 66 S CB -0.290 62.965 63.200 0.092 0.000 0.818 66 S HN 0.394 nan 8.310 nan 0.000 0.472 67 Q N 0.549 120.446 119.800 0.163 0.000 2.119 67 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 67 Q C 2.223 178.428 176.000 0.341 0.000 0.972 67 Q CA 1.066 57.011 55.803 0.237 0.000 0.847 67 Q CB -0.618 28.256 28.738 0.225 0.000 0.903 67 Q HN 0.589 nan 8.270 nan 0.000 0.433 68 L N 0.391 121.763 121.223 0.249 0.000 2.027 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 68 L C 2.116 179.113 176.870 0.211 0.000 1.074 68 L CA 1.445 56.421 54.840 0.226 0.000 0.745 68 L CB -0.693 41.456 42.059 0.150 0.000 0.898 68 L HN 0.121 nan 8.230 nan 0.000 0.433 69 L N -1.556 119.791 121.223 0.206 0.000 2.042 69 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 69 L C 2.581 179.569 176.870 0.196 0.000 1.076 69 L CA 1.753 56.735 54.840 0.238 0.000 0.749 69 L CB -0.998 41.251 42.059 0.316 0.000 0.893 69 L HN 0.383 nan 8.230 nan 0.000 0.432 70 Y N 0.590 120.922 120.300 0.052 0.000 2.097 70 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 70 Y C 2.843 178.677 175.900 -0.109 0.000 1.152 70 Y CA 1.793 59.849 58.100 -0.073 0.000 1.136 70 Y CB -0.513 37.837 38.460 -0.184 0.000 0.975 70 Y HN 0.204 nan 8.280 nan 0.000 0.498 71 H N -1.321 117.675 119.070 -0.123 0.000 2.457 71 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 71 H C 2.502 177.754 175.328 -0.126 0.000 1.064 71 H CA 1.511 57.439 56.048 -0.199 0.000 1.330 71 H CB -0.386 29.359 29.762 -0.028 0.000 1.395 71 H HN 0.345 nan 8.280 nan 0.000 0.541 72 V N 1.223 121.172 119.914 0.057 0.000 2.358 72 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 72 V C 2.447 178.550 176.094 0.015 0.000 1.047 72 V CA 1.503 63.834 62.300 0.050 0.000 1.035 72 V CB -0.382 31.494 31.823 0.089 0.000 0.658 72 V HN 0.393 nan 8.190 nan 0.000 0.452 73 Q N -0.494 119.301 119.800 -0.007 0.000 2.096 73 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 73 Q C 1.205 177.219 176.000 0.024 0.000 0.982 73 Q CA 1.082 56.908 55.803 0.038 0.000 0.850 73 Q CB -0.218 28.534 28.738 0.023 0.000 0.901 73 Q HN 0.503 nan 8.270 nan 0.000 0.422 78 A N 0.117 122.937 122.820 0.000 0.000 2.019 78 A 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0.000 0.994 85 D CA 0.684 54.700 54.000 0.026 0.000 0.830 85 D CB -0.335 40.483 40.800 0.030 0.000 0.959 85 D HN 0.105 nan 8.370 nan 0.000 0.452 86 V N 0.445 120.343 119.914 -0.026 0.000 2.307 86 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 86 V C 2.226 178.385 176.094 0.109 0.000 1.045 86 V CA 1.308 63.608 62.300 0.001 0.000 1.024 86 V CB -0.808 30.914 31.823 -0.169 0.000 0.651 86 V HN 0.284 nan 8.190 nan 0.000 0.449 87 Y N 0.335 120.646 120.300 0.019 0.000 2.256 87 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 87 Y C 2.592 178.486 175.900 -0.010 0.000 1.155 87 Y CA 0.636 58.736 58.100 -0.001 0.000 1.203 87 Y CB -0.343 38.113 38.460 -0.007 0.000 0.980 87 Y HN 0.280 nan 8.280 nan 0.000 0.530 88 A N -0.294 122.601 122.820 0.125 0.000 1.978 88 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 88 A C 1.716 179.245 177.584 -0.092 0.000 1.170 88 A CA 1.678 53.701 52.037 -0.023 0.000 0.636 88 A CB -0.726 18.206 19.000 -0.113 0.000 0.810 88 A HN 0.494 nan 8.150 nan 0.000 0.448 89 H N -1.117 117.978 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