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_C 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 0.000 176.655 176.600 0.092 0.000 0.988 4 K CA 0.000 56.325 56.287 0.063 0.000 0.838 4 K CB 0.000 32.531 32.500 0.051 0.000 1.064 5 T N 1.036 115.651 114.554 0.102 0.000 2.904 5 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 5 T C 0.588 175.413 174.700 0.208 0.000 1.018 5 T CA -0.406 61.783 62.100 0.148 0.000 1.075 5 T CB 0.675 69.622 68.868 0.131 0.000 0.986 5 T HN 0.121 nan 8.240 nan 0.000 0.523 6 F N 1.626 121.638 119.950 0.102 0.000 2.126 6 F HA -0.127 4.400 4.527 0.000 0.000 0.299 6 F C 2.226 178.124 175.800 0.164 0.000 1.096 6 F CA 1.680 59.756 58.000 0.127 0.000 1.255 6 F CB -0.179 38.903 39.000 0.137 0.000 0.997 6 F HN 0.714 nan 8.300 nan 0.000 0.479 7 E N -0.314 120.058 120.200 0.287 0.000 2.153 7 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 7 E C 2.023 178.712 176.600 0.148 0.000 0.988 7 E CA 1.445 57.976 56.400 0.218 0.000 0.811 7 E CB -0.228 29.624 29.700 0.254 0.000 0.746 7 E HN 0.611 nan 8.360 nan 0.000 0.466 8 E N 0.755 121.022 120.200 0.112 0.000 2.046 8 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 8 E C 2.192 178.815 176.600 0.038 0.000 0.982 8 E CA 0.623 57.064 56.400 0.068 0.000 0.800 8 E CB -0.024 29.713 29.700 0.061 0.000 0.756 8 E HN 0.191 nan 8.360 nan 0.000 0.449 9 L N 0.248 121.491 121.223 0.032 0.000 2.131 9 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 9 L C 2.373 179.231 176.870 -0.019 0.000 1.092 9 L CA 0.687 55.531 54.840 0.006 0.000 0.759 9 L CB -0.316 41.749 42.059 0.010 0.000 0.903 9 L HN 0.128 nan 8.230 nan 0.000 0.435 10 F N 0.885 120.720 119.950 -0.192 0.000 2.146 10 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 10 F C 2.438 178.173 175.800 -0.108 0.000 1.096 10 F CA 1.770 59.642 58.000 -0.214 0.000 1.275 10 F CB -0.461 38.357 39.000 -0.304 0.000 1.008 10 F HN -0.086 nan 8.300 nan 0.000 0.480 11 T N 0.362 114.821 114.554 -0.158 0.000 2.867 11 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 11 T C 1.748 176.349 174.700 -0.164 0.000 1.057 11 T CA 1.338 63.323 62.100 -0.191 0.000 1.136 11 T CB -0.209 68.634 68.868 -0.043 0.000 0.874 11 T HN 0.275 nan 8.240 nan 0.000 0.466 12 E N 1.232 121.369 120.200 -0.105 0.000 2.077 12 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 12 E C 2.270 178.832 176.600 -0.064 0.000 0.989 12 E CA 0.759 57.132 56.400 -0.045 0.000 0.800 12 E CB -0.336 29.355 29.700 -0.016 0.000 0.746 12 E HN 0.474 nan 8.360 nan 0.000 0.452 13 L N 0.725 121.854 121.223 -0.156 0.000 2.156 13 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 13 L C 2.566 179.293 176.870 -0.238 0.000 1.095 13 L CA 0.911 55.646 54.840 -0.176 0.000 0.770 13 L CB -0.345 41.590 42.059 -0.205 0.000 0.914 13 L HN 0.107 nan 8.230 nan 0.000 0.439 14 Q N -1.091 118.491 119.800 -0.363 0.000 2.170 14 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 14 Q C 2.117 178.045 176.000 -0.119 0.000 0.976 14 Q CA 1.331 56.954 55.803 -0.301 0.000 0.858 14 Q CB -0.176 28.339 28.738 -0.372 0.000 0.907 14 Q HN 0.587 nan 8.270 nan 0.000 0.433 15 H N 1.103 120.077 119.070 -0.160 0.000 2.363 15 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 15 H C 1.430 176.712 175.328 -0.077 0.000 1.074 15 H CA 1.001 56.989 56.048 -0.099 0.000 1.354 15 H CB 0.402 30.116 29.762 -0.080 0.000 1.397 15 H HN 0.069 nan 8.280 nan 0.000 0.516 16 K N 0.204 120.496 120.400 -0.180 0.000 2.442 16 K HA -0.008 4.312 4.320 -0.000 0.000 0.198 16 K C 1.796 178.297 176.600 -0.164 0.000 1.042 16 K CA 0.614 56.783 56.287 -0.196 0.000 0.958 16 K CB 0.208 32.659 32.500 -0.081 0.000 0.766 16 K HN 0.233 nan 8.250 nan 0.000 0.474 17 A N 0.631 123.362 122.820 -0.148 0.000 2.275 17 A HA 0.226 4.546 4.320 -0.000 0.000 0.212 17 A C 2.016 179.535 177.584 -0.107 0.000 1.201 17 A CA 0.592 52.563 52.037 -0.111 0.000 0.843 17 A CB -0.055 18.884 19.000 -0.102 0.000 0.873 17 A HN 0.233 nan 8.150 nan 0.000 0.492 18 A N -0.072 122.661 122.820 -0.146 0.000 2.172 18 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 18 A C 0.984 178.509 177.584 -0.098 0.000 1.154 18 A CA 0.606 52.576 52.037 -0.113 0.000 0.701 18 A CB -0.212 18.713 19.000 -0.126 0.000 0.789 18 A HN 0.565 nan 8.150 nan 0.000 0.465 25 S N 2.123 117.818 115.700 -0.009 0.000 2.845 25 S HA 0.005 4.475 4.470 -0.000 0.000 0.246 25 S C 1.405 176.003 174.600 -0.004 0.000 0.987 25 S CA 0.726 58.923 58.200 -0.003 0.000 1.012 25 S CB -0.295 62.903 63.200 -0.003 0.000 0.793 25 S HN 0.256 nan 8.310 nan 0.000 0.544 26 R N 0.557 121.053 120.500 -0.007 0.000 1.835 26 R HA 0.177 4.517 4.340 -0.000 0.000 0.162 26 R C 0.451 176.749 176.300 -0.002 0.000 1.911 26 R CA 0.427 56.523 56.100 -0.007 0.000 1.491 26 R CB -0.729 29.564 30.300 -0.011 0.000 1.166 26 R HN 0.158 nan 8.270 nan 0.000 0.478 27 T N 1.686 116.239 114.554 -0.002 0.000 2.909 27 T HA 0.348 4.698 4.350 -0.000 0.000 0.286 27 T C -0.263 174.455 174.700 0.029 0.000 1.002 27 T CA -0.358 61.746 62.100 0.007 0.000 1.074 27 T CB 1.462 70.333 68.868 0.005 0.000 0.984 27 T HN 0.442 nan 8.240 nan 0.000 0.495 28 A N 3.093 125.945 122.820 0.053 0.000 2.498 28 A HA -0.056 4.264 4.320 -0.000 0.000 0.287 28 A C 0.696 178.333 177.584 0.088 0.000 1.000 28 A CA 0.452 52.548 52.037 0.097 0.000 1.036 28 A CB -0.274 18.833 19.000 0.178 0.000 0.842 28 A HN 0.643 nan 8.150 nan 0.000 0.474 29 E N 3.174 123.408 120.200 0.056 0.000 2.490 29 E HA 0.288 4.638 4.350 -0.000 0.000 0.232 29 E C 0.562 177.185 176.600 0.038 0.000 1.091 29 E CA -0.113 56.307 56.400 0.032 0.000 1.050 29 E CB 0.440 30.146 29.700 0.011 0.000 1.342 29 E HN 0.739 nan 8.360 nan 0.000 0.454 30 L N 0.100 121.355 121.223 0.053 0.000 2.313 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 30 L C 2.050 178.940 176.870 0.033 0.000 1.119 30 L CA 0.332 55.207 54.840 0.058 0.000 0.809 30 L CB -0.091 42.022 42.059 0.090 0.000 0.933 30 L HN 0.174 nan 8.230 nan 0.000 0.449 31 V N -0.056 119.866 119.914 0.012 0.000 2.469 31 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 31 V C 2.101 178.199 176.094 0.006 0.000 1.064 31 V CA 2.179 64.479 62.300 0.001 0.000 1.066 31 V CB -0.519 31.293 31.823 -0.019 0.000 0.667 31 V HN 0.488 nan 8.190 nan 0.000 0.461 32 D N 0.054 120.458 120.400 0.007 0.000 2.123 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 32 D C 2.219 178.528 176.300 0.015 0.000 0.976 32 D CA 1.111 55.116 54.000 0.007 0.000 0.831 32 D CB -0.047 40.755 40.800 0.005 0.000 0.974 32 D HN 0.375 nan 8.370 nan 0.000 0.469 33 K N -0.342 120.074 120.400 0.025 0.000 2.148 33 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 33 K C 1.177 177.802 176.600 0.041 0.000 1.050 33 K CA 0.737 57.044 56.287 0.034 0.000 0.942 33 K CB -0.054 32.474 32.500 0.046 0.000 0.724 33 K HN 0.292 nan 8.250 nan 0.000 0.446 34 G N -0.278 108.545 108.800 0.039 0.000 2.566 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.599 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.599 34 G C 0.532 175.465 174.900 0.055 0.000 1.292 34 G CA -0.467 44.658 45.100 0.043 0.000 0.922 34 G HN -0.140 nan 8.290 nan 0.000 0.514 35 V N -0.103 119.843 119.914 0.054 0.000 2.287 35 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 35 V C 2.369 178.500 176.094 0.063 0.000 1.053 35 V CA 3.209 65.538 62.300 0.049 0.000 1.027 35 V CB -1.042 30.807 31.823 0.043 0.000 0.646 35 V HN 0.884 nan 8.190 nan 0.000 0.447 36 H N 0.441 119.513 119.070 0.004 0.000 2.319 36 H HA -0.184 4.372 4.556 0.000 0.000 0.297 36 H C 2.160 177.489 175.328 0.002 0.000 1.097 36 H CA 2.204 58.253 56.048 0.002 0.000 1.285 36 H CB -0.208 29.555 29.762 0.002 0.000 1.368 36 H HN 0.389 nan 8.280 nan 0.000 0.495 37 A N 0.285 123.177 122.820 0.120 0.000 1.930 37 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 37 A C 2.510 180.093 177.584 -0.002 0.000 1.175 37 A CA 1.551 53.624 52.037 0.061 0.000 0.627 37 A CB -0.633 18.418 19.000 0.085 0.000 0.815 37 A HN 0.522 nan 8.150 nan 0.000 0.443 38 I N -0.414 120.163 120.570 0.011 0.000 2.252 38 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 38 I C 2.677 178.771 176.117 -0.039 0.000 1.102 38 I CA 0.997 62.304 61.300 0.012 0.000 1.385 38 I CB -0.613 37.406 38.000 0.031 0.000 1.064 38 I HN 0.382 nan 8.210 nan 0.000 0.414 39 G N 1.071 109.831 108.800 -0.066 0.000 2.422 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 39 G C 1.731 176.552 174.900 -0.132 0.000 1.146 39 G CA 0.546 45.588 45.100 -0.097 0.000 0.769 39 G HN 0.320 nan 8.290 nan 0.000 0.547 40 K N 0.252 120.546 120.400 -0.176 0.000 2.057 40 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 40 K C 2.594 179.118 176.600 -0.127 0.000 1.049 40 K CA 1.101 57.295 56.287 -0.154 0.000 0.931 40 K CB -0.068 32.350 32.500 -0.138 0.000 0.714 40 K HN 0.070 nan 8.250 nan 0.000 0.440 41 K N 0.762 121.063 120.400 -0.165 0.000 2.057 41 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 41 K C 2.225 178.695 176.600 -0.217 0.000 1.050 41 K CA 0.892 57.007 56.287 -0.288 0.000 0.935 41 K CB -0.637 31.497 32.500 -0.611 0.000 0.715 41 K HN -0.015 nan 8.250 nan 0.000 0.439 42 V N 1.298 121.141 119.914 -0.119 0.000 2.287 42 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 42 V C 2.520 178.603 176.094 -0.018 0.000 1.053 42 V CA 1.413 63.697 62.300 -0.027 0.000 1.027 42 V CB -0.384 31.439 31.823 -0.000 0.000 0.646 42 V HN -0.017 nan 8.190 nan 0.000 0.447 43 V N 0.840 120.732 119.914 -0.036 0.000 2.427 43 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 43 V C 2.546 178.639 176.094 -0.002 0.000 1.051 43 V CA 2.288 64.578 62.300 -0.016 0.000 1.048 43 V CB -0.600 31.204 31.823 -0.031 0.000 0.666 43 V HN 0.883 nan 8.190 nan 0.000 0.456 44 E N -0.538 119.646 120.200 -0.026 0.000 2.107 44 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 44 E C 1.909 178.517 176.600 0.014 0.000 0.982 44 E CA 1.134 57.527 56.400 -0.011 0.000 0.809 44 E CB -0.326 29.354 29.700 -0.033 0.000 0.756 44 E HN 0.486 nan 8.360 nan 0.000 0.459 45 E N 1.147 121.351 120.200 0.007 0.000 2.110 45 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 45 E C 2.150 178.799 176.600 0.083 0.000 0.988 45 E CA 1.212 57.644 56.400 0.053 0.000 0.804 45 E CB -0.285 29.462 29.700 0.080 0.000 0.745 45 E HN 0.456 nan 8.360 nan 0.000 0.458 46 A N 1.516 124.382 122.820 0.076 0.000 1.902 46 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 46 A C 2.426 180.104 177.584 0.157 0.000 1.181 46 A CA 2.062 54.158 52.037 0.098 0.000 0.623 46 A CB -0.549 18.494 19.000 0.071 0.000 0.818 46 A HN 0.269 nan 8.150 nan 0.000 0.443 47 A N -0.309 122.598 122.820 0.145 0.000 1.930 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 47 A C 1.946 179.621 177.584 0.152 0.000 1.175 47 A CA 1.513 53.657 52.037 0.178 0.000 0.627 47 A CB -0.443 18.617 19.000 0.101 0.000 0.815 47 A HN 0.598 nan 8.150 nan 0.000 0.443 48 E N -0.260 120.005 120.200 0.108 0.000 2.106 48 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 48 E C 2.073 178.750 176.600 0.128 0.000 0.984 48 E CA 1.236 57.691 56.400 0.092 0.000 0.806 48 E CB -0.320 29.422 29.700 0.070 0.000 0.750 48 E HN 0.405 nan 8.360 nan 0.000 0.458 49 V N 1.148 121.151 119.914 0.149 0.000 2.295 49 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 49 V C 1.340 177.574 176.094 0.233 0.000 1.049 49 V CA 1.122 63.517 62.300 0.157 0.000 1.024 49 V CB -0.375 31.526 31.823 0.130 0.000 0.648 49 V HN 0.337 nan 8.190 nan 0.000 0.447 53 A N 0.237 123.143 122.820 0.145 0.000 1.972 53 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 53 A C 1.758 179.393 177.584 0.084 0.000 1.169 53 A CA 2.430 54.540 52.037 0.122 0.000 0.635 53 A CB -0.325 18.769 19.000 0.155 0.000 0.810 53 A HN 0.592 nan 8.150 nan 0.000 0.446 54 E N -1.710 118.532 120.200 0.070 0.000 2.075 54 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 54 E C 1.383 177.805 176.600 -0.296 0.000 0.969 54 E CA 1.172 57.490 56.400 -0.137 0.000 0.815 54 E CB -0.200 29.336 29.700 -0.273 0.000 0.776 54 E HN 0.704 nan 8.360 nan 0.000 0.457 55 Y N -0.157 120.148 120.300 0.008 0.000 2.507 55 Y HA 0.286 4.836 4.550 -0.000 0.000 0.263 55 Y C 0.826 176.729 175.900 0.006 0.000 1.093 55 Y CA -0.153 57.946 58.100 -0.003 0.000 1.285 55 Y CB 0.601 39.046 38.460 -0.025 0.000 1.115 55 Y HN -0.127 nan 8.280 nan 0.000 0.533 56 E N -0.043 120.248 120.200 0.151 0.000 2.446 56 E HA 0.372 4.722 4.350 -0.000 0.000 0.251 56 E C 0.255 176.893 176.600 0.064 0.000 1.087 56 E CA -0.418 56.040 56.400 0.096 0.000 0.937 56 E CB 0.523 30.274 29.700 0.085 0.000 1.254 56 E HN 0.178 nan 8.360 nan 0.000 0.479 57 G N 0.107 108.938 108.800 0.051 0.000 2.616 57 G HA2 0.074 4.034 3.960 -0.000 0.000 0.268 57 G HA3 0.074 4.034 3.960 -0.000 0.000 0.268 57 G C 0.634 175.557 174.900 0.039 0.000 1.213 57 G CA -0.221 44.902 45.100 0.039 0.000 0.926 57 G HN 0.283 nan 8.290 nan 0.000 0.523 58 K N -0.962 119.456 120.400 0.031 0.000 2.097 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 58 K C 1.974 178.594 176.600 0.033 0.000 1.049 58 K CA 1.691 57.996 56.287 0.031 0.000 0.933 58 K CB -0.057 32.457 32.500 0.024 0.000 0.717 58 K HN 0.594 nan 8.250 nan 0.000 0.442 59 D N 0.419 120.837 120.400 0.031 0.000 2.097 59 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 59 D C 1.774 178.096 176.300 0.037 0.000 0.989 59 D CA 1.429 55.448 54.000 0.031 0.000 0.827 59 D CB 0.014 40.830 40.800 0.026 0.000 0.966 59 D HN 0.188 nan 8.370 nan 0.000 0.456 60 A N 0.433 123.277 122.820 0.040 0.000 1.908 60 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 60 A C 2.357 179.974 177.584 0.055 0.000 1.181 60 A CA 2.262 54.326 52.037 0.045 0.000 0.627 60 A CB -1.084 17.944 19.000 0.047 0.000 0.818 60 A HN 0.336 nan 8.150 nan 0.000 0.445 61 A N -0.276 122.578 122.820 0.058 0.000 1.930 61 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 61 A C 2.482 180.104 177.584 0.063 0.000 1.175 61 A CA 1.977 54.054 52.037 0.066 0.000 0.627 61 A CB -0.922 18.116 19.000 0.063 0.000 0.815 61 A HN 1.040 nan 8.150 nan 0.000 0.443 62 A N -0.436 122.416 122.820 0.053 0.000 1.930 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 62 A C 2.026 179.645 177.584 0.059 0.000 1.175 62 A CA 1.711 53.779 52.037 0.052 0.000 0.627 62 A CB -0.479 18.547 19.000 0.043 0.000 0.815 62 A HN 0.668 nan 8.150 nan 0.000 0.443 63 E N -0.343 119.890 120.200 0.055 0.000 2.051 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 63 E C 1.798 178.441 176.600 0.071 0.000 0.991 63 E CA 1.215 57.647 56.400 0.055 0.000 0.799 63 E CB -0.077 29.649 29.700 0.043 0.000 0.748 63 E HN 0.513 nan 8.360 nan 0.000 0.449 64 E N 0.561 120.807 120.200 0.075 0.000 2.110 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 64 E C 2.216 178.880 176.600 0.107 0.000 0.988 64 E CA 0.806 57.260 56.400 0.091 0.000 0.804 64 E CB -0.230 29.523 29.700 0.090 0.000 0.745 64 E HN 0.463 nan 8.360 nan 0.000 0.458 65 I N 1.497 122.125 120.570 0.096 0.000 2.286 65 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 65 I C 2.592 178.782 176.117 0.123 0.000 1.115 65 I CA 1.337 62.697 61.300 0.100 0.000 1.392 65 I CB -0.326 37.720 38.000 0.077 0.000 1.065 65 I HN 0.080 nan 8.210 nan 0.000 0.418 66 S N 0.225 115.995 115.700 0.117 0.000 2.383 66 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 66 S C 1.987 176.689 174.600 0.170 0.000 1.026 66 S CA 0.815 59.096 58.200 0.136 0.000 0.981 66 S CB -0.308 62.950 63.200 0.098 0.000 0.818 66 S HN 0.401 nan 8.310 nan 0.000 0.472 67 Q N 0.525 120.425 119.800 0.167 0.000 2.119 67 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 67 Q C 2.250 178.461 176.000 0.353 0.000 0.972 67 Q CA 1.135 57.084 55.803 0.243 0.000 0.847 67 Q CB -0.666 28.204 28.738 0.220 0.000 0.903 67 Q HN 0.580 nan 8.270 nan 0.000 0.433 68 L N 0.596 121.970 121.223 0.252 0.000 2.017 68 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 68 L C 2.127 179.127 176.870 0.216 0.000 1.073 68 L CA 1.517 56.492 54.840 0.224 0.000 0.745 68 L CB -0.785 41.363 42.059 0.148 0.000 0.894 68 L HN 0.137 nan 8.230 nan 0.000 0.432 69 L N -1.655 119.694 121.223 0.211 0.000 2.046 69 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 69 L C 2.573 179.565 176.870 0.203 0.000 1.077 69 L CA 1.760 56.746 54.840 0.243 0.000 0.747 69 L CB -0.947 41.303 42.059 0.318 0.000 0.896 69 L HN 0.386 nan 8.230 nan 0.000 0.432 70 Y N 0.544 120.883 120.300 0.065 0.000 2.097 70 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 70 Y C 2.869 178.706 175.900 -0.104 0.000 1.152 70 Y CA 1.815 59.877 58.100 -0.063 0.000 1.136 70 Y CB -0.486 37.873 38.460 -0.170 0.000 0.975 70 Y HN 0.190 nan 8.280 nan 0.000 0.498 71 H N -1.188 117.834 119.070 -0.081 0.000 2.421 71 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 71 H C 2.489 177.754 175.328 -0.105 0.000 1.087 71 H CA 1.628 57.588 56.048 -0.147 0.000 1.330 71 H CB -0.441 29.333 29.762 0.020 0.000 1.388 71 H HN 0.348 nan 8.280 nan 0.000 0.526 72 V N 1.205 121.159 119.914 0.067 0.000 2.358 72 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 72 V C 2.436 178.532 176.094 0.002 0.000 1.047 72 V CA 1.509 63.837 62.300 0.047 0.000 1.035 72 V CB -0.407 31.465 31.823 0.083 0.000 0.658 72 V HN 0.399 nan 8.190 nan 0.000 0.452 73 Q N -0.497 119.285 119.800 -0.029 0.000 2.124 73 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 73 Q C 1.180 177.183 176.000 0.005 0.000 0.977 73 Q CA 0.937 56.739 55.803 -0.002 0.000 0.850 73 Q CB -0.139 28.586 28.738 -0.022 0.000 0.901 73 Q HN 0.510 nan 8.270 nan 0.000 0.429 78 A N 0.135 122.961 122.820 0.009 0.000 2.015 78 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 78 A C 1.831 179.423 177.584 0.013 0.000 1.163 78 A CA 1.534 53.574 52.037 0.005 0.000 0.646 78 A CB -0.227 18.776 19.000 0.005 0.000 0.806 78 A HN 0.391 nan 8.150 nan 0.000 0.448 79 R N -1.339 119.173 120.500 0.021 0.000 2.432 79 R HA 0.192 4.532 4.340 -0.000 0.000 0.260 79 R C 1.023 177.339 176.300 0.026 0.000 0.935 79 R CA 0.612 56.724 56.100 0.019 0.000 1.080 79 R CB -0.241 30.068 30.300 0.015 0.000 1.155 79 R HN 0.714 nan 8.270 nan 0.000 0.531 80 G N 2.065 110.887 108.800 0.036 0.000 2.198 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 80 G C 0.183 175.118 174.900 0.057 0.000 1.025 80 G CA 0.121 45.247 45.100 0.044 0.000 0.769 80 G HN 0.287 nan 8.290 nan 0.000 0.507 81 I N 1.443 122.053 120.570 0.067 0.000 2.396 81 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 81 I C 1.062 177.221 176.117 0.069 0.000 0.999 81 I CA -0.122 61.203 61.300 0.042 0.000 1.310 81 I CB 1.544 39.544 38.000 0.001 0.000 1.404 81 I HN 0.345 nan 8.210 nan 0.000 0.496 82 S N 5.529 121.241 115.700 0.020 0.000 2.681 82 S HA 0.483 4.953 4.470 -0.000 0.000 0.299 82 S C 0.835 175.306 174.600 -0.215 0.000 1.113 82 S CA -0.885 57.320 58.200 0.009 0.000 1.013 82 S CB 1.644 64.879 63.200 0.057 0.000 1.076 82 S HN 0.600 nan 8.310 nan 0.000 0.534 83 L N 0.508 121.527 121.223 -0.341 0.000 2.083 83 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 83 L C 1.823 178.400 176.870 -0.489 0.000 1.083 83 L CA 1.621 56.087 54.840 -0.624 0.000 0.752 83 L CB -0.753 40.980 42.059 -0.543 0.000 0.899 83 L HN 0.723 nan 8.230 nan 0.000 0.433 84 D N -0.320 119.999 120.400 -0.135 0.000 2.117 84 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 84 D C 1.787 178.092 176.300 0.008 0.000 0.982 84 D CA 1.109 55.121 54.000 0.019 0.000 0.828 84 D CB -0.078 40.752 40.800 0.051 0.000 0.967 84 D HN 0.257 nan 8.370 nan 0.000 0.464 85 D N 0.060 120.448 120.400 -0.021 0.000 2.104 85 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 85 D C 2.241 178.596 176.300 0.091 0.000 0.994 85 D CA 0.678 54.697 54.000 0.031 0.000 0.830 85 D CB -0.318 40.498 40.800 0.027 0.000 0.959 85 D HN 0.111 nan 8.370 nan 0.000 0.452 86 V N 0.395 120.295 119.914 -0.024 0.000 2.323 86 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 86 V C 2.217 178.378 176.094 0.111 0.000 1.041 86 V CA 1.282 63.582 62.300 -0.001 0.000 1.025 86 V CB -0.799 30.919 31.823 -0.174 0.000 0.656 86 V HN 0.276 nan 8.190 nan 0.000 0.451 87 Y N 0.392 120.709 120.300 0.028 0.000 2.207 87 Y HA -0.260 4.290 4.550 0.000 0.000 0.287 87 Y C 2.604 178.504 175.900 -0.001 0.000 1.156 87 Y CA 0.669 58.775 58.100 0.009 0.000 1.182 87 Y CB -0.367 38.095 38.460 0.003 0.000 0.979 87 Y HN 0.274 nan 8.280 nan 0.000 0.521 88 A N -0.308 122.591 122.820 0.132 0.000 1.978 88 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 88 A C 1.704 179.230 177.584 -0.095 0.000 1.170 88 A CA 1.739 53.765 52.037 -0.018 0.000 0.636 88 A CB -0.721 18.215 19.000 -0.105 0.000 0.810 88 A HN 0.507 nan 8.150 nan 0.000 0.448 89 H N -1.249 117.847 119.070 0.044 0.000 2.497 89 H HA 0.167 4.723 4.556 -0.000 0.000 0.282 89 H C 1.669 177.012 175.328 0.025 0.000 1.003 89 H CA 0.644 56.706 56.048 0.024 0.000 1.307 89 H CB -0.050 29.718 29.762 0.011 0.000 1.437 89 H HN 0.383 nan 8.280 nan 0.000 0.544 90 L N 1.328 122.646 121.223 0.158 0.000 2.642 90 L HA -0.053 4.287 4.340 -0.000 0.000 0.236 90 L C 0.402 177.297 176.870 0.042 0.000 1.169 90 L CA 0.393 55.289 54.840 0.094 0.000 0.851 90 L CB -0.094 42.032 42.059 0.111 0.000 0.968 90 L HN 0.037 nan 8.230 nan 0.000 0.453 91 L N 0.000 121.244 121.223 0.036 0.000 2.949 91 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 91 L CA 0.000 54.844 54.840 0.006 0.000 0.813 91 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502