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_H 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 0.091 0.000 0.988 4 K CA 0.000 56.324 56.287 0.062 0.000 0.838 4 K CB 0.000 32.530 32.500 0.049 0.000 1.064 5 T N 1.048 115.663 114.554 0.102 0.000 2.904 5 T HA 0.146 4.496 4.350 -0.000 0.000 0.290 5 T C 0.580 175.407 174.700 0.212 0.000 1.018 5 T CA -0.416 61.773 62.100 0.149 0.000 1.075 5 T CB 0.701 69.648 68.868 0.132 0.000 0.986 5 T HN 0.123 nan 8.240 nan 0.000 0.523 6 F N 1.694 121.703 119.950 0.099 0.000 2.120 6 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 6 F C 2.228 178.122 175.800 0.157 0.000 1.095 6 F CA 1.688 59.761 58.000 0.122 0.000 1.249 6 F CB -0.163 38.914 39.000 0.129 0.000 0.995 6 F HN 0.715 nan 8.300 nan 0.000 0.480 7 E N -0.322 120.064 120.200 0.310 0.000 2.153 7 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 7 E C 2.012 178.710 176.600 0.163 0.000 0.988 7 E CA 1.446 57.987 56.400 0.235 0.000 0.811 7 E CB -0.223 29.634 29.700 0.261 0.000 0.746 7 E HN 0.617 nan 8.360 nan 0.000 0.466 8 E N 0.720 120.994 120.200 0.123 0.000 2.051 8 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 8 E C 2.184 178.814 176.600 0.050 0.000 0.979 8 E CA 0.579 57.026 56.400 0.078 0.000 0.803 8 E CB -0.006 29.733 29.700 0.067 0.000 0.761 8 E HN 0.187 nan 8.360 nan 0.000 0.451 9 L N 0.250 121.499 121.223 0.044 0.000 2.131 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 9 L C 2.361 179.232 176.870 0.002 0.000 1.092 9 L CA 0.684 55.534 54.840 0.017 0.000 0.759 9 L CB -0.309 41.758 42.059 0.014 0.000 0.903 9 L HN 0.128 nan 8.230 nan 0.000 0.435 10 F N 0.888 120.732 119.950 -0.177 0.000 2.146 10 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 10 F C 2.430 178.173 175.800 -0.096 0.000 1.096 10 F CA 1.752 59.633 58.000 -0.198 0.000 1.275 10 F CB -0.429 38.402 39.000 -0.282 0.000 1.008 10 F HN -0.086 nan 8.300 nan 0.000 0.480 11 T N 0.303 114.792 114.554 -0.110 0.000 2.915 11 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 11 T C 1.747 176.365 174.700 -0.136 0.000 1.071 11 T CA 1.260 63.266 62.100 -0.157 0.000 1.132 11 T CB -0.189 68.665 68.868 -0.024 0.000 0.878 11 T HN 0.267 nan 8.240 nan 0.000 0.479 12 E N 1.272 121.421 120.200 -0.085 0.000 2.072 12 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 12 E C 2.289 178.861 176.600 -0.047 0.000 0.985 12 E CA 0.746 57.127 56.400 -0.032 0.000 0.801 12 E CB -0.348 29.347 29.700 -0.008 0.000 0.750 12 E HN 0.469 nan 8.360 nan 0.000 0.452 13 L N 0.799 121.945 121.223 -0.128 0.000 2.093 13 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 13 L C 2.593 179.334 176.870 -0.215 0.000 1.085 13 L CA 1.005 55.756 54.840 -0.148 0.000 0.755 13 L CB -0.388 41.569 42.059 -0.170 0.000 0.904 13 L HN 0.115 nan 8.230 nan 0.000 0.435 14 Q N -1.102 118.494 119.800 -0.339 0.000 2.170 14 Q HA -0.244 4.096 4.340 -0.000 0.000 0.203 14 Q C 2.132 178.064 176.000 -0.113 0.000 0.976 14 Q CA 1.390 57.019 55.803 -0.290 0.000 0.858 14 Q CB -0.193 28.329 28.738 -0.361 0.000 0.907 14 Q HN 0.590 nan 8.270 nan 0.000 0.433 15 H N 1.041 120.021 119.070 -0.150 0.000 2.363 15 H HA -0.004 4.551 4.556 -0.000 0.000 0.301 15 H C 1.425 176.710 175.328 -0.072 0.000 1.074 15 H CA 0.980 56.972 56.048 -0.093 0.000 1.354 15 H CB 0.411 30.128 29.762 -0.074 0.000 1.397 15 H HN 0.074 nan 8.280 nan 0.000 0.516 16 K N 0.217 120.525 120.400 -0.152 0.000 2.362 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 16 K C 1.799 178.310 176.600 -0.150 0.000 1.046 16 K CA 0.616 56.800 56.287 -0.171 0.000 0.952 16 K CB 0.221 32.682 32.500 -0.065 0.000 0.753 16 K HN 0.223 nan 8.250 nan 0.000 0.466 17 A N 0.674 123.412 122.820 -0.137 0.000 2.275 17 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 17 A C 2.026 179.547 177.584 -0.106 0.000 1.201 17 A CA 0.599 52.572 52.037 -0.106 0.000 0.843 17 A CB -0.072 18.867 19.000 -0.101 0.000 0.873 17 A HN 0.234 nan 8.150 nan 0.000 0.492 18 A N -0.067 122.667 122.820 -0.145 0.000 2.121 18 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 18 A C 1.000 178.523 177.584 -0.102 0.000 1.154 18 A CA 0.631 52.597 52.037 -0.118 0.000 0.679 18 A CB -0.203 18.710 19.000 -0.144 0.000 0.795 18 A HN 0.568 nan 8.150 nan 0.000 0.458 25 S N 2.117 117.812 115.700 -0.008 0.000 2.845 25 S HA 0.009 4.479 4.470 -0.000 0.000 0.246 25 S C 1.415 176.012 174.600 -0.004 0.000 0.987 25 S CA 0.719 58.917 58.200 -0.003 0.000 1.012 25 S CB -0.289 62.909 63.200 -0.002 0.000 0.793 25 S HN 0.254 nan 8.310 nan 0.000 0.544 26 R N 0.579 121.075 120.500 -0.007 0.000 1.835 26 R HA 0.177 4.516 4.340 -0.000 0.000 0.162 26 R C 0.457 176.756 176.300 -0.003 0.000 1.911 26 R CA 0.437 56.533 56.100 -0.007 0.000 1.491 26 R CB -0.745 29.548 30.300 -0.011 0.000 1.166 26 R HN 0.158 nan 8.270 nan 0.000 0.478 27 T N 1.699 116.251 114.554 -0.003 0.000 2.909 27 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 27 T C -0.261 174.455 174.700 0.027 0.000 1.005 27 T CA -0.352 61.750 62.100 0.003 0.000 1.084 27 T CB 1.454 70.322 68.868 -0.000 0.000 0.975 27 T HN 0.442 nan 8.240 nan 0.000 0.509 28 A N 3.106 125.956 122.820 0.049 0.000 2.498 28 A HA -0.057 4.263 4.320 -0.000 0.000 0.287 28 A C 0.708 178.345 177.584 0.089 0.000 1.000 28 A CA 0.451 52.545 52.037 0.096 0.000 1.036 28 A CB -0.269 18.837 19.000 0.176 0.000 0.842 28 A HN 0.647 nan 8.150 nan 0.000 0.474 29 E N 3.178 123.412 120.200 0.056 0.000 2.597 29 E HA 0.287 4.637 4.350 -0.000 0.000 0.235 29 E C 0.601 177.224 176.600 0.037 0.000 1.155 29 E CA -0.115 56.304 56.400 0.032 0.000 1.199 29 E CB 0.413 30.120 29.700 0.011 0.000 1.409 29 E HN 0.741 nan 8.360 nan 0.000 0.453 30 L N 0.035 121.288 121.223 0.051 0.000 2.313 30 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 30 L C 2.079 178.966 176.870 0.028 0.000 1.119 30 L CA 0.372 55.244 54.840 0.053 0.000 0.809 30 L CB -0.150 41.958 42.059 0.082 0.000 0.933 30 L HN 0.173 nan 8.230 nan 0.000 0.449 31 V N 0.030 119.949 119.914 0.009 0.000 2.469 31 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 31 V C 2.113 178.209 176.094 0.003 0.000 1.064 31 V CA 2.201 64.500 62.300 -0.003 0.000 1.066 31 V CB -0.540 31.270 31.823 -0.021 0.000 0.667 31 V HN 0.497 nan 8.190 nan 0.000 0.461 32 D N 0.057 120.461 120.400 0.006 0.000 2.123 32 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 32 D C 2.212 178.520 176.300 0.014 0.000 0.976 32 D CA 1.067 55.070 54.000 0.006 0.000 0.831 32 D CB -0.063 40.739 40.800 0.004 0.000 0.974 32 D HN 0.365 nan 8.370 nan 0.000 0.469 33 K N -0.251 120.163 120.400 0.024 0.000 2.209 33 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 33 K C 1.171 177.795 176.600 0.040 0.000 1.048 33 K CA 0.717 57.023 56.287 0.033 0.000 0.940 33 K CB -0.084 32.442 32.500 0.044 0.000 0.729 33 K HN 0.300 nan 8.250 nan 0.000 0.451 34 G N -0.169 108.653 108.800 0.036 0.000 2.631 34 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.504 34 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.504 34 G C 0.548 175.479 174.900 0.051 0.000 1.306 34 G CA -0.461 44.663 45.100 0.040 0.000 0.897 34 G HN -0.139 nan 8.290 nan 0.000 0.520 35 V N -0.134 119.810 119.914 0.051 0.000 2.332 35 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 35 V C 2.364 178.490 176.094 0.054 0.000 1.055 35 V CA 3.187 65.513 62.300 0.044 0.000 1.038 35 V CB -1.024 30.824 31.823 0.040 0.000 0.651 35 V HN 0.883 nan 8.190 nan 0.000 0.450 36 H N 0.470 119.540 119.070 0.001 0.000 2.319 36 H HA -0.163 4.393 4.556 0.000 0.000 0.299 36 H C 2.158 177.485 175.328 -0.001 0.000 1.092 36 H CA 2.115 58.163 56.048 -0.000 0.000 1.302 36 H CB -0.180 29.582 29.762 0.000 0.000 1.373 36 H HN 0.387 nan 8.280 nan 0.000 0.497 37 A N 0.229 123.113 122.820 0.106 0.000 1.930 37 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 37 A C 2.467 180.044 177.584 -0.011 0.000 1.175 37 A CA 1.462 53.529 52.037 0.051 0.000 0.627 37 A CB -0.574 18.473 19.000 0.078 0.000 0.815 37 A HN 0.520 nan 8.150 nan 0.000 0.443 38 I N -0.451 120.119 120.570 0.000 0.000 2.353 38 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 38 I C 2.662 178.748 176.117 -0.052 0.000 1.119 38 I CA 0.946 62.246 61.300 -0.001 0.000 1.417 38 I CB -0.593 37.419 38.000 0.020 0.000 1.078 38 I HN 0.371 nan 8.210 nan 0.000 0.421 39 G N 1.117 109.870 108.800 -0.079 0.000 2.422 39 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 39 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 39 G C 1.734 176.549 174.900 -0.141 0.000 1.146 39 G CA 0.535 45.570 45.100 -0.108 0.000 0.769 39 G HN 0.312 nan 8.290 nan 0.000 0.547 40 K N 0.240 120.530 120.400 -0.184 0.000 2.026 40 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 40 K C 2.589 179.108 176.600 -0.134 0.000 1.048 40 K CA 1.115 57.306 56.287 -0.159 0.000 0.929 40 K CB -0.070 32.346 32.500 -0.139 0.000 0.713 40 K HN 0.078 nan 8.250 nan 0.000 0.439 41 K N 0.720 121.014 120.400 -0.177 0.000 2.057 41 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 41 K C 2.208 178.666 176.600 -0.236 0.000 1.050 41 K CA 0.852 56.956 56.287 -0.305 0.000 0.935 41 K CB -0.561 31.546 32.500 -0.656 0.000 0.715 41 K HN -0.012 nan 8.250 nan 0.000 0.439 42 V N 1.267 121.100 119.914 -0.134 0.000 2.343 42 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 42 V C 2.495 178.575 176.094 -0.024 0.000 1.051 42 V CA 1.367 63.644 62.300 -0.039 0.000 1.036 42 V CB -0.371 31.448 31.823 -0.008 0.000 0.654 42 V HN -0.027 nan 8.190 nan 0.000 0.451 43 V N 0.895 120.784 119.914 -0.041 0.000 2.427 43 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 43 V C 2.521 178.613 176.094 -0.003 0.000 1.051 43 V CA 2.182 64.471 62.300 -0.018 0.000 1.048 43 V CB -0.592 31.211 31.823 -0.034 0.000 0.666 43 V HN 0.875 nan 8.190 nan 0.000 0.456 44 E N -0.448 119.734 120.200 -0.029 0.000 2.112 44 E HA -0.193 4.156 4.350 -0.000 0.000 0.190 44 E C 1.900 178.508 176.600 0.013 0.000 0.979 44 E CA 1.063 57.455 56.400 -0.012 0.000 0.814 44 E CB -0.299 29.380 29.700 -0.034 0.000 0.762 44 E HN 0.474 nan 8.360 nan 0.000 0.460 45 E N 1.151 121.354 120.200 0.005 0.000 2.106 45 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 45 E C 2.153 178.803 176.600 0.082 0.000 0.984 45 E CA 1.159 57.590 56.400 0.052 0.000 0.806 45 E CB -0.278 29.469 29.700 0.078 0.000 0.750 45 E HN 0.447 nan 8.360 nan 0.000 0.458 46 A N 1.567 124.431 122.820 0.074 0.000 1.908 46 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 46 A C 2.422 180.099 177.584 0.156 0.000 1.181 46 A CA 2.192 54.286 52.037 0.095 0.000 0.627 46 A CB -0.572 18.469 19.000 0.069 0.000 0.818 46 A HN 0.272 nan 8.150 nan 0.000 0.445 47 A N -0.430 122.478 122.820 0.147 0.000 1.930 47 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 47 A C 1.943 179.619 177.584 0.155 0.000 1.175 47 A CA 1.446 53.592 52.037 0.182 0.000 0.627 47 A CB -0.410 18.655 19.000 0.108 0.000 0.815 47 A HN 0.598 nan 8.150 nan 0.000 0.443 48 E N -0.152 120.115 120.200 0.111 0.000 2.072 48 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 48 E C 2.089 178.769 176.600 0.133 0.000 0.985 48 E CA 1.228 57.685 56.400 0.096 0.000 0.801 48 E CB -0.370 29.374 29.700 0.074 0.000 0.750 48 E HN 0.397 nan 8.360 nan 0.000 0.452 49 V N 1.296 121.299 119.914 0.149 0.000 2.287 49 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 49 V C 1.411 177.644 176.094 0.232 0.000 1.053 49 V CA 1.279 63.673 62.300 0.156 0.000 1.027 49 V CB -0.456 31.444 31.823 0.128 0.000 0.646 49 V HN 0.343 nan 8.190 nan 0.000 0.447 53 A N 0.287 123.195 122.820 0.147 0.000 1.940 53 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 53 A C 1.777 179.414 177.584 0.088 0.000 1.176 53 A CA 2.520 54.633 52.037 0.126 0.000 0.631 53 A CB -0.360 18.741 19.000 0.167 0.000 0.814 53 A HN 0.616 nan 8.150 nan 0.000 0.446 54 E N -1.974 118.272 120.200 0.077 0.000 2.102 54 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 54 E C 1.358 177.776 176.600 -0.303 0.000 0.971 54 E CA 1.050 57.367 56.400 -0.138 0.000 0.821 54 E CB -0.160 29.384 29.700 -0.261 0.000 0.777 54 E HN 0.712 nan 8.360 nan 0.000 0.460 55 Y N -0.209 120.100 120.300 0.015 0.000 2.498 55 Y HA 0.298 4.848 4.550 -0.000 0.000 0.259 55 Y C 0.737 176.643 175.900 0.010 0.000 1.086 55 Y CA -0.228 57.873 58.100 0.003 0.000 1.287 55 Y CB 0.655 39.104 38.460 -0.019 0.000 1.146 55 Y HN -0.135 nan 8.280 nan 0.000 0.523 56 E N -0.021 120.271 120.200 0.153 0.000 2.284 56 E HA 0.386 4.736 4.350 -0.000 0.000 0.255 56 E C 0.233 176.872 176.600 0.066 0.000 1.052 56 E CA -0.462 55.997 56.400 0.099 0.000 0.904 56 E CB 0.637 30.390 29.700 0.088 0.000 1.217 56 E HN 0.178 nan 8.360 nan 0.000 0.438 57 G N 0.123 108.955 108.800 0.052 0.000 2.616 57 G HA2 0.083 4.043 3.960 -0.000 0.000 0.268 57 G HA3 0.083 4.043 3.960 -0.000 0.000 0.268 57 G C 0.623 175.546 174.900 0.039 0.000 1.213 57 G CA -0.235 44.889 45.100 0.040 0.000 0.926 57 G HN 0.290 nan 8.290 nan 0.000 0.523 58 K N -0.822 119.597 120.400 0.032 0.000 2.063 58 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 58 K C 1.953 178.573 176.600 0.034 0.000 1.048 58 K CA 1.792 58.097 56.287 0.031 0.000 0.928 58 K CB -0.053 32.461 32.500 0.024 0.000 0.713 58 K HN 0.607 nan 8.250 nan 0.000 0.442 59 D N 0.364 120.783 120.400 0.032 0.000 2.097 59 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 59 D C 1.789 178.112 176.300 0.038 0.000 0.989 59 D CA 1.360 55.379 54.000 0.032 0.000 0.827 59 D CB 0.020 40.836 40.800 0.027 0.000 0.966 59 D HN 0.196 nan 8.370 nan 0.000 0.456 60 A N 0.365 123.209 122.820 0.040 0.000 1.940 60 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 60 A C 2.329 179.947 177.584 0.056 0.000 1.176 60 A CA 2.139 54.204 52.037 0.046 0.000 0.631 60 A CB -0.995 18.035 19.000 0.048 0.000 0.814 60 A HN 0.335 nan 8.150 nan 0.000 0.446 61 A N -0.419 122.436 122.820 0.059 0.000 1.968 61 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 61 A C 2.441 180.063 177.584 0.063 0.000 1.169 61 A CA 1.739 53.816 52.037 0.067 0.000 0.638 61 A CB -0.803 18.236 19.000 0.064 0.000 0.812 61 A HN 0.955 nan 8.150 nan 0.000 0.446 62 A N -0.273 122.579 122.820 0.053 0.000 1.898 62 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 62 A C 2.013 179.633 177.584 0.060 0.000 1.181 62 A CA 1.660 53.729 52.037 0.053 0.000 0.620 62 A CB -0.529 18.497 19.000 0.043 0.000 0.819 62 A HN 0.626 nan 8.150 nan 0.000 0.442 63 E N -0.390 119.843 120.200 0.055 0.000 2.085 63 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 63 E C 1.800 178.444 176.600 0.072 0.000 0.994 63 E CA 1.342 57.775 56.400 0.056 0.000 0.801 63 E CB -0.050 29.677 29.700 0.045 0.000 0.743 63 E HN 0.523 nan 8.360 nan 0.000 0.453 64 E N 0.427 120.674 120.200 0.077 0.000 2.106 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 64 E C 2.206 178.871 176.600 0.108 0.000 0.984 64 E CA 0.686 57.142 56.400 0.093 0.000 0.806 64 E CB -0.175 29.580 29.700 0.092 0.000 0.750 64 E HN 0.461 nan 8.360 nan 0.000 0.458 65 I N 1.509 122.137 120.570 0.097 0.000 2.315 65 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 65 I C 2.555 178.746 176.117 0.124 0.000 1.117 65 I CA 1.328 62.688 61.300 0.100 0.000 1.404 65 I CB -0.345 37.702 38.000 0.077 0.000 1.071 65 I HN 0.082 nan 8.210 nan 0.000 0.419 66 S N 0.237 116.007 115.700 0.117 0.000 2.382 66 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 66 S C 1.972 176.672 174.600 0.166 0.000 1.027 66 S CA 0.814 59.094 58.200 0.133 0.000 0.991 66 S CB -0.331 62.926 63.200 0.095 0.000 0.823 66 S HN 0.400 nan 8.310 nan 0.000 0.469 67 Q N 0.577 120.477 119.800 0.166 0.000 2.079 67 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 67 Q C 2.254 178.463 176.000 0.348 0.000 0.974 67 Q CA 1.136 57.085 55.803 0.243 0.000 0.840 67 Q CB -0.692 28.182 28.738 0.226 0.000 0.898 67 Q HN 0.575 nan 8.270 nan 0.000 0.430 68 L N 0.617 121.991 121.223 0.251 0.000 2.017 68 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 68 L C 2.157 179.155 176.870 0.213 0.000 1.073 68 L CA 1.531 56.505 54.840 0.224 0.000 0.745 68 L CB -0.839 41.308 42.059 0.148 0.000 0.894 68 L HN 0.141 nan 8.230 nan 0.000 0.432 69 L N -1.614 119.734 121.223 0.208 0.000 2.012 69 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 69 L C 2.591 179.577 176.870 0.193 0.000 1.073 69 L CA 1.877 56.861 54.840 0.239 0.000 0.748 69 L CB -1.013 41.235 42.059 0.315 0.000 0.891 69 L HN 0.390 nan 8.230 nan 0.000 0.431 70 Y N 0.477 120.810 120.300 0.054 0.000 2.114 70 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 70 Y C 2.828 178.665 175.900 -0.106 0.000 1.165 70 Y CA 1.821 59.879 58.100 -0.069 0.000 1.148 70 Y CB -0.480 37.877 38.460 -0.171 0.000 0.972 70 Y HN 0.210 nan 8.280 nan 0.000 0.504 71 H N -1.340 117.658 119.070 -0.120 0.000 2.423 71 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 71 H C 2.498 177.748 175.328 -0.130 0.000 1.075 71 H CA 1.586 57.518 56.048 -0.192 0.000 1.342 71 H CB -0.394 29.359 29.762 -0.014 0.000 1.395 71 H HN 0.346 nan 8.280 nan 0.000 0.530 72 V N 1.225 121.172 119.914 0.056 0.000 2.427 72 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 72 V C 2.421 178.516 176.094 0.003 0.000 1.051 72 V CA 1.489 63.815 62.300 0.043 0.000 1.048 72 V CB -0.380 31.493 31.823 0.083 0.000 0.666 72 V HN 0.396 nan 8.190 nan 0.000 0.456 73 Q N -0.517 119.265 119.800 -0.030 0.000 2.084 73 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 73 Q C 1.215 177.219 176.000 0.006 0.000 0.978 73 Q CA 0.988 56.794 55.803 0.004 0.000 0.844 73 Q CB -0.166 28.565 28.738 -0.013 0.000 0.898 73 Q HN 0.503 nan 8.270 nan 0.000 0.426 78 A N 0.164 122.984 122.820 0.001 0.000 2.019 78 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 78 A C 1.879 179.468 177.584 0.009 0.000 1.164 78 A CA 1.713 53.750 52.037 -0.001 0.000 0.644 78 A CB -0.275 18.725 19.000 0.000 0.000 0.805 78 A HN 0.391 nan 8.150 nan 0.000 0.449 79 R N -1.518 118.993 120.500 0.019 0.000 2.362 79 R HA 0.178 4.518 4.340 -0.000 0.000 0.227 79 R C 1.122 177.438 176.300 0.026 0.000 0.905 79 R CA 0.668 56.780 56.100 0.020 0.000 1.067 79 R CB -0.267 30.043 30.300 0.017 0.000 1.078 79 R HN 0.760 nan 8.270 nan 0.000 0.516 80 G N 1.942 110.763 108.800 0.035 0.000 2.160 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 80 G C 0.192 175.129 174.900 0.060 0.000 1.008 80 G CA 0.075 45.200 45.100 0.041 0.000 0.724 80 G HN 0.277 nan 8.290 nan 0.000 0.514 81 I N 1.683 122.298 120.570 0.075 0.000 2.428 81 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 81 I C 1.097 177.276 176.117 0.104 0.000 1.019 81 I CA -0.048 61.288 61.300 0.060 0.000 1.351 81 I CB 1.456 39.468 38.000 0.020 0.000 1.412 81 I HN 0.346 nan 8.210 nan 0.000 0.513 82 S N 5.626 121.356 115.700 0.050 0.000 2.690 82 S HA 0.477 4.947 4.470 -0.000 0.000 0.291 82 S C 0.848 175.339 174.600 -0.182 0.000 1.138 82 S CA -0.892 57.338 58.200 0.051 0.000 1.013 82 S CB 1.657 64.903 63.200 0.076 0.000 1.053 82 S HN 0.602 nan 8.310 nan 0.000 0.539 83 L N 0.501 121.535 121.223 -0.314 0.000 2.131 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 83 L C 1.796 178.387 176.870 -0.466 0.000 1.092 83 L CA 1.597 56.067 54.840 -0.615 0.000 0.759 83 L CB -0.747 40.994 42.059 -0.531 0.000 0.903 83 L HN 0.720 nan 8.230 nan 0.000 0.435 84 D N -0.352 119.979 120.400 -0.116 0.000 2.117 84 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 84 D C 1.790 178.097 176.300 0.012 0.000 0.982 84 D CA 1.072 55.090 54.000 0.029 0.000 0.828 84 D CB -0.079 40.756 40.800 0.058 0.000 0.967 84 D HN 0.249 nan 8.370 nan 0.000 0.464 85 D N 0.067 120.457 120.400 -0.016 0.000 2.104 85 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 85 D C 2.240 178.591 176.300 0.086 0.000 0.994 85 D CA 0.667 54.686 54.000 0.032 0.000 0.830 85 D CB -0.307 40.513 40.800 0.033 0.000 0.959 85 D HN 0.106 nan 8.370 nan 0.000 0.452 86 V N 0.406 120.305 119.914 -0.025 0.000 2.323 86 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 86 V C 2.211 178.366 176.094 0.101 0.000 1.041 86 V CA 1.286 63.583 62.300 -0.005 0.000 1.025 86 V CB -0.809 30.907 31.823 -0.178 0.000 0.656 86 V HN 0.278 nan 8.190 nan 0.000 0.451 87 Y N 0.363 120.676 120.300 0.022 0.000 2.256 87 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 87 Y C 2.584 178.480 175.900 -0.006 0.000 1.155 87 Y CA 0.641 58.743 58.100 0.003 0.000 1.203 87 Y CB -0.342 38.116 38.460 -0.003 0.000 0.980 87 Y HN 0.281 nan 8.280 nan 0.000 0.530 88 A N -0.316 122.581 122.820 0.128 0.000 1.978 88 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 88 A C 1.710 179.239 177.584 -0.092 0.000 1.170 88 A CA 1.677 53.702 52.037 -0.021 0.000 0.636 88 A CB -0.711 18.221 19.000 -0.112 0.000 0.810 88 A HN 0.494 nan 8.150 nan 0.000 0.448 89 H N -1.171 117.924 119.070 0.042 0.000 2.497 89 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 89 H C 1.690 177.033 175.328 0.025 0.000 1.003 89 H CA 0.658 56.720 56.048 0.023 0.000 1.307 89 H CB -0.045 29.723 29.762 0.011 0.000 1.437 89 H HN 0.379 nan 8.280 nan 0.000 0.544 90 L N 1.228 122.546 121.223 0.157 0.000 2.642 90 L HA -0.052 4.288 4.340 -0.000 0.000 0.236 90 L C 0.455 177.350 176.870 0.043 0.000 1.169 90 L CA 0.388 55.285 54.840 0.095 0.000 0.851 90 L CB -0.066 42.062 42.059 0.114 0.000 0.968 90 L HN 0.039 nan 8.230 nan 0.000 0.453 91 L N 0.000 121.245 121.223 0.037 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 0.007 0.000 0.813 91 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502