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 1qx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEEIKGAF EVFAAKEGDP NQISKEELKL VMQTLGPSLL KGMSTLDEMI DATA SEQUENCE EEVDKNGDGE VSFEEFLVMM KKISQ 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.635 176.600 0.058 0.000 0.000 1 K CA 0.000 56.317 56.287 0.051 0.000 0.000 1 K CB 0.000 32.547 32.500 0.079 0.000 0.000 2 S N 0.505 116.245 115.700 0.067 0.000 2.580 2 S HA 0.156 4.630 4.470 0.006 0.000 0.266 2 S C -1.868 172.800 174.600 0.114 0.000 1.354 2 S CA -0.675 57.568 58.200 0.073 0.000 1.008 2 S CB 0.515 63.753 63.200 0.064 0.000 0.898 2 S HN 0.346 nan 8.310 nan 0.000 0.555 3 P HA -0.060 nan 4.420 nan 0.000 0.218 3 P C 0.942 178.385 177.300 0.238 0.000 1.148 3 P CA 1.199 64.434 63.100 0.224 0.000 0.822 3 P CB -0.010 31.811 31.700 0.201 0.000 0.784 4 E N -0.174 120.108 120.200 0.135 0.000 2.072 4 E HA -0.146 4.208 4.350 0.006 0.000 0.190 4 E C 1.982 178.647 176.600 0.109 0.000 0.982 4 E CA 1.052 57.506 56.400 0.090 0.000 0.803 4 E CB -0.791 28.942 29.700 0.053 0.000 0.755 4 E HN 0.391 nan 8.360 nan 0.000 0.453 5 E N 0.281 120.553 120.200 0.119 0.000 2.077 5 E HA -0.152 4.202 4.350 0.006 0.000 0.193 5 E C 2.136 178.857 176.600 0.201 0.000 0.989 5 E CA 0.899 57.376 56.400 0.129 0.000 0.800 5 E CB -0.172 29.592 29.700 0.107 0.000 0.746 5 E HN 0.279 nan 8.360 nan 0.000 0.452 6 I N 1.039 121.767 120.570 0.264 0.000 2.286 6 I HA -0.252 3.922 4.170 0.006 0.000 0.248 6 I C 2.476 178.909 176.117 0.527 0.000 1.115 6 I CA 0.914 62.465 61.300 0.418 0.000 1.392 6 I CB -0.116 38.119 38.000 0.391 0.000 1.065 6 I HN -0.021 nan 8.210 nan 0.000 0.418 7 K N 1.531 122.178 120.400 0.411 0.000 2.097 7 K HA -0.113 4.211 4.320 0.006 0.000 0.206 7 K C 1.985 178.674 176.600 0.148 0.000 1.049 7 K CA 1.648 58.032 56.287 0.162 0.000 0.933 7 K CB -0.825 31.554 32.500 -0.203 0.000 0.717 7 K HN 0.296 nan 8.250 nan 0.000 0.442 8 G N -0.064 108.811 108.800 0.124 0.000 2.446 8 G HA2 -0.258 3.706 3.960 0.006 0.000 0.217 8 G HA3 -0.258 3.706 3.960 0.006 0.000 0.217 8 G C 1.632 176.580 174.900 0.079 0.000 1.168 8 G CA 1.093 46.237 45.100 0.073 0.000 0.771 8 G HN 0.446 nan 8.290 nan 0.000 0.551 9 A N 0.395 123.319 122.820 0.174 0.000 1.877 9 A HA 0.071 4.395 4.320 0.006 0.000 0.216 9 A C 2.189 179.882 177.584 0.182 0.000 1.186 9 A CA 1.629 53.790 52.037 0.207 0.000 0.620 9 A CB -0.632 18.619 19.000 0.417 0.000 0.822 9 A HN 0.418 nan 8.150 nan 0.000 0.443 10 F N 1.075 121.019 119.950 -0.009 0.000 2.091 10 F HA -0.227 4.309 4.527 0.015 0.000 0.299 10 F C 2.176 177.893 175.800 -0.138 0.000 1.103 10 F CA 2.420 60.216 58.000 -0.339 0.000 1.228 10 F CB -0.382 38.491 39.000 -0.213 0.000 0.984 10 F HN 0.382 nan 8.300 nan 0.000 0.477 11 E N -0.359 119.803 120.200 -0.063 0.000 2.110 11 E HA -0.187 4.167 4.350 0.006 0.000 0.193 11 E C 2.312 178.774 176.600 -0.230 0.000 0.988 11 E CA 1.533 57.844 56.400 -0.149 0.000 0.804 11 E CB -0.331 29.347 29.700 -0.036 0.000 0.745 11 E HN 0.322 nan 8.360 nan 0.000 0.458 12 V N 0.501 120.279 119.914 -0.226 0.000 2.295 12 V HA -0.238 3.886 4.120 0.006 0.000 0.246 12 V C 1.892 177.780 176.094 -0.344 0.000 1.049 12 V CA 1.715 63.836 62.300 -0.297 0.000 1.024 12 V CB -0.501 31.097 31.823 -0.376 0.000 0.648 12 V HN 0.234 nan 8.190 nan 0.000 0.447 13 F N 0.465 120.263 119.950 -0.254 0.000 2.186 13 F HA -0.083 4.440 4.527 -0.006 0.000 0.299 13 F C 2.393 177.993 175.800 -0.333 0.000 1.090 13 F CA 1.180 59.025 58.000 -0.257 0.000 1.307 13 F CB -0.449 38.395 39.000 -0.261 0.000 1.019 13 F HN 0.113 nan 8.300 nan 0.000 0.489 14 A N -0.391 122.209 122.820 -0.367 0.000 2.067 14 A HA 0.223 4.547 4.320 0.006 0.000 0.217 14 A C 1.962 179.416 177.584 -0.217 0.000 1.156 14 A CA 1.077 52.859 52.037 -0.424 0.000 0.683 14 A CB -0.761 17.727 19.000 -0.852 0.000 0.808 14 A HN 0.222 nan 8.150 nan 0.000 0.455 15 A N -0.620 122.091 122.820 -0.182 0.000 2.415 15 A HA 0.271 4.595 4.320 0.006 0.000 0.248 15 A C 1.638 179.171 177.584 -0.085 0.000 1.299 15 A CA 0.639 52.608 52.037 -0.115 0.000 0.899 15 A CB -0.340 18.595 19.000 -0.108 0.000 0.997 15 A HN 0.496 nan 8.150 nan 0.000 0.506 16 K N 0.794 121.150 120.400 -0.074 0.000 2.031 16 K HA -0.088 4.235 4.320 0.006 0.000 0.205 16 K C 0.516 177.097 176.600 -0.032 0.000 1.049 16 K CA 1.591 57.851 56.287 -0.045 0.000 0.939 16 K CB 0.012 32.501 32.500 -0.017 0.000 0.717 16 K HN 0.747 nan 8.250 nan 0.000 0.438 17 E N -2.294 117.888 120.200 -0.029 0.000 2.430 17 E HA 0.446 4.800 4.350 0.006 0.000 0.279 17 E C 0.032 176.621 176.600 -0.018 0.000 1.003 17 E CA -0.799 55.590 56.400 -0.019 0.000 0.801 17 E CB 1.458 31.152 29.700 -0.009 0.000 1.313 17 E HN 0.159 nan 8.360 nan 0.000 0.459 18 G N 1.740 110.534 108.800 -0.011 0.000 2.596 18 G HA2 -0.327 3.637 3.960 0.006 0.000 0.295 18 G HA3 -0.327 3.637 3.960 0.006 0.000 0.295 18 G C -0.326 174.570 174.900 -0.006 0.000 1.240 18 G CA 0.353 45.450 45.100 -0.005 0.000 0.985 18 G HN 0.866 nan 8.290 nan 0.000 0.555 19 D N 2.110 122.511 120.400 0.002 0.000 2.434 19 D HA 0.291 4.935 4.640 0.006 0.000 0.252 19 D C -0.551 175.747 176.300 -0.004 0.000 1.185 19 D CA -1.098 52.907 54.000 0.009 0.000 0.886 19 D CB 1.064 41.880 40.800 0.027 0.000 1.148 19 D HN 0.044 nan 8.370 nan 0.000 0.483 20 P HA -0.042 nan 4.420 nan 0.000 0.225 20 P C 0.278 177.570 177.300 -0.014 0.000 1.148 20 P CA 0.683 63.767 63.100 -0.026 0.000 0.779 20 P CB 0.341 32.031 31.700 -0.017 0.000 0.780 21 N N -1.260 117.470 118.700 0.051 0.000 2.203 21 N HA 0.078 4.822 4.740 0.006 0.000 0.207 21 N C 0.257 175.931 175.510 0.274 0.000 1.130 21 N CA 0.306 53.456 53.050 0.168 0.000 0.861 21 N CB 0.370 38.941 38.487 0.141 0.000 1.005 21 N HN 0.247 nan 8.380 nan 0.000 0.507 22 Q N 0.142 120.025 119.800 0.137 0.000 2.421 22 Q HA 0.440 4.784 4.340 0.006 0.000 0.280 22 Q C -0.553 175.455 176.000 0.013 0.000 1.085 22 Q CA -0.453 55.456 55.803 0.177 0.000 0.807 22 Q CB 2.662 31.477 28.738 0.129 0.000 1.405 22 Q HN 0.073 nan 8.270 nan 0.000 0.419 23 I N 2.007 122.601 120.570 0.041 0.000 2.297 23 I HA 0.120 4.293 4.170 0.006 0.000 0.291 23 I C 0.859 176.995 176.117 0.032 0.000 1.033 23 I CA -0.208 61.076 61.300 -0.027 0.000 1.253 23 I CB 1.105 39.087 38.000 -0.031 0.000 1.396 23 I HN 0.582 nan 8.210 nan 0.000 0.476 24 S N 5.401 121.109 115.700 0.013 0.000 2.608 24 S HA 0.140 4.614 4.470 0.006 0.000 0.261 24 S C 1.161 175.773 174.600 0.020 0.000 1.314 24 S CA -0.508 57.704 58.200 0.021 0.000 0.992 24 S CB 1.276 64.484 63.200 0.013 0.000 0.935 24 S HN 0.719 nan 8.310 nan 0.000 0.564 25 K N 0.147 120.559 120.400 0.020 0.000 2.103 25 K HA -0.149 4.175 4.320 0.006 0.000 0.207 25 K C 1.848 178.454 176.600 0.010 0.000 1.048 25 K CA 1.478 57.775 56.287 0.015 0.000 0.930 25 K CB -0.151 32.357 32.500 0.014 0.000 0.716 25 K HN 0.605 nan 8.250 nan 0.000 0.444 26 E N 0.782 120.988 120.200 0.011 0.000 2.106 26 E HA -0.156 4.197 4.350 0.006 0.000 0.192 26 E C 1.750 178.360 176.600 0.016 0.000 0.984 26 E CA 1.146 57.553 56.400 0.012 0.000 0.806 26 E CB 0.095 29.802 29.700 0.012 0.000 0.750 26 E HN 0.426 nan 8.360 nan 0.000 0.458 27 E N 0.234 120.443 120.200 0.015 0.000 2.152 27 E HA -0.135 4.218 4.350 0.006 0.000 0.192 27 E C 2.009 178.607 176.600 -0.003 0.000 0.983 27 E CA 0.296 56.712 56.400 0.027 0.000 0.818 27 E CB -0.027 29.682 29.700 0.015 0.000 0.758 27 E HN 0.031 nan 8.360 nan 0.000 0.467 28 L N 1.518 122.730 121.223 -0.018 0.000 2.201 28 L HA -0.137 4.207 4.340 0.006 0.000 0.212 28 L C 2.122 178.958 176.870 -0.057 0.000 1.105 28 L CA 1.524 56.336 54.840 -0.046 0.000 0.775 28 L CB -0.136 41.922 42.059 -0.002 0.000 0.913 28 L HN -0.087 nan 8.230 nan 0.000 0.440 29 K N -0.688 119.699 120.400 -0.022 0.000 2.063 29 K HA -0.181 4.142 4.320 0.006 0.000 0.208 29 K C 1.970 178.563 176.600 -0.011 0.000 1.048 29 K CA 1.646 57.926 56.287 -0.012 0.000 0.928 29 K CB -0.149 32.355 32.500 0.006 0.000 0.713 29 K HN 0.377 nan 8.250 nan 0.000 0.442 30 L N 0.233 121.462 121.223 0.009 0.000 2.093 30 L HA -0.146 4.198 4.340 0.006 0.000 0.208 30 L C 2.324 179.167 176.870 -0.045 0.000 1.085 30 L CA 0.684 55.569 54.840 0.074 0.000 0.755 30 L CB -0.436 41.758 42.059 0.224 0.000 0.904 30 L HN 0.044 nan 8.230 nan 0.000 0.435 31 V N -0.019 119.672 119.914 -0.372 0.000 2.295 31 V HA -0.367 3.757 4.120 0.006 0.000 0.246 31 V C 2.512 178.474 176.094 -0.220 0.000 1.049 31 V CA 2.133 64.050 62.300 -0.638 0.000 1.024 31 V CB -0.437 31.039 31.823 -0.578 0.000 0.648 31 V HN 0.464 nan 8.190 nan 0.000 0.447 32 M N -0.352 119.174 119.600 -0.123 0.000 2.080 32 M HA -0.302 4.182 4.480 0.006 0.000 0.260 32 M C 2.352 178.636 176.300 -0.026 0.000 1.068 32 M CA 2.008 57.272 55.300 -0.060 0.000 1.109 32 M CB -0.231 32.346 32.600 -0.039 0.000 1.342 32 M HN 0.353 nan 8.290 nan 0.000 0.405 33 Q N -0.968 118.829 119.800 -0.006 0.000 2.170 33 Q HA -0.142 4.202 4.340 0.006 0.000 0.203 33 Q C 1.710 177.736 176.000 0.043 0.000 0.976 33 Q CA 2.027 57.844 55.803 0.024 0.000 0.858 33 Q CB -0.088 28.674 28.738 0.041 0.000 0.907 33 Q HN 0.576 nan 8.270 nan 0.000 0.433 34 T N 0.509 115.099 114.554 0.060 0.000 2.937 34 T HA 0.052 4.406 4.350 0.006 0.000 0.260 34 T C 1.717 176.457 174.700 0.066 0.000 1.051 34 T CA 0.563 62.725 62.100 0.105 0.000 1.141 34 T CB 0.098 69.107 68.868 0.235 0.000 0.879 34 T HN 0.157 nan 8.240 nan 0.000 0.459 35 L N 0.437 121.674 121.223 0.024 0.000 2.307 35 L HA 0.222 4.566 4.340 0.006 0.000 0.211 35 L C 2.328 179.198 176.870 0.000 0.000 1.099 35 L CA 0.376 55.220 54.840 0.007 0.000 0.816 35 L CB -1.214 40.827 42.059 -0.030 0.000 0.952 35 L HN 0.424 nan 8.230 nan 0.000 0.455 36 G N 2.018 110.817 108.800 -0.001 0.000 2.700 36 G HA2 -0.352 3.611 3.960 0.006 0.000 0.350 36 G HA3 -0.352 3.611 3.960 0.006 0.000 0.350 36 G C -1.090 173.807 174.900 -0.005 0.000 1.250 36 G CA 0.797 45.897 45.100 -0.000 0.000 0.978 36 G HN 0.307 nan 8.290 nan 0.000 0.551 37 P HA 0.047 nan 4.420 nan 0.000 0.242 37 P C 1.679 178.975 177.300 -0.008 0.000 1.197 37 P CA 2.006 65.103 63.100 -0.004 0.000 0.765 37 P CB -0.179 31.521 31.700 0.000 0.000 0.936 38 S N -1.017 114.677 115.700 -0.009 0.000 2.527 38 S HA 0.028 4.502 4.470 0.006 0.000 0.222 38 S C 0.966 175.550 174.600 -0.026 0.000 0.985 38 S CA -0.172 58.019 58.200 -0.015 0.000 0.921 38 S CB -1.080 62.112 63.200 -0.012 0.000 0.772 38 S HN 0.046 nan 8.310 nan 0.000 0.529 39 L N 2.144 123.350 121.223 -0.028 0.000 2.461 39 L HA 0.302 4.646 4.340 0.006 0.000 0.272 39 L C 0.333 177.185 176.870 -0.030 0.000 1.197 39 L CA -0.465 54.353 54.840 -0.036 0.000 0.836 39 L CB 0.389 42.426 42.059 -0.036 0.000 1.105 39 L HN 0.221 nan 8.230 nan 0.000 0.477 40 L N 1.916 123.118 121.223 -0.034 0.000 2.418 40 L HA 0.241 4.585 4.340 0.006 0.000 0.265 40 L C 0.387 177.243 176.870 -0.023 0.000 1.143 40 L CA -0.792 54.031 54.840 -0.028 0.000 0.809 40 L CB 0.472 42.512 42.059 -0.031 0.000 1.124 40 L HN 0.457 nan 8.230 nan 0.000 0.456 41 K N 1.155 121.543 120.400 -0.019 0.000 2.511 41 K HA 0.162 4.486 4.320 0.006 0.000 0.280 41 K C 0.825 177.415 176.600 -0.017 0.000 1.008 41 K CA 1.314 57.591 56.287 -0.016 0.000 1.050 41 K CB -0.004 32.488 32.500 -0.013 0.000 0.889 41 K HN 0.762 nan 8.250 nan 0.000 0.484 42 G N 3.399 112.190 108.800 -0.016 0.000 2.199 42 G HA2 -0.276 3.688 3.960 0.006 0.000 0.254 42 G HA3 -0.276 3.688 3.960 0.006 0.000 0.254 42 G C 0.303 175.192 174.900 -0.018 0.000 0.982 42 G CA 0.578 45.668 45.100 -0.016 0.000 0.632 42 G HN 0.708 nan 8.290 nan 0.000 0.529 43 M N -1.053 118.534 119.600 -0.022 0.000 3.470 43 M HA 0.603 5.087 4.480 0.006 0.000 0.454 43 M C 0.842 177.125 176.300 -0.027 0.000 1.631 43 M CA 0.370 55.654 55.300 -0.026 0.000 0.732 43 M CB 0.911 33.491 32.600 -0.033 0.000 1.454 43 M HN 0.503 nan 8.290 nan 0.000 0.521 44 S N -1.473 114.214 115.700 -0.022 0.000 2.559 44 S HA 0.153 4.627 4.470 0.006 0.000 0.226 44 S C 0.881 175.471 174.600 -0.017 0.000 1.030 44 S CA 0.439 58.627 58.200 -0.021 0.000 0.956 44 S CB 0.015 63.204 63.200 -0.019 0.000 0.900 44 S HN 0.620 nan 8.310 nan 0.000 0.510 45 T N 0.337 114.882 114.554 -0.013 0.000 2.849 45 T HA 0.510 4.864 4.350 0.006 0.000 0.284 45 T C 1.045 175.738 174.700 -0.011 0.000 1.004 45 T CA -0.599 61.495 62.100 -0.010 0.000 1.021 45 T CB 0.905 69.769 68.868 -0.007 0.000 1.013 45 T HN 0.038 nan 8.240 nan 0.000 0.527 46 L N 0.796 122.014 121.223 -0.009 0.000 2.046 46 L HA 0.035 4.379 4.340 0.006 0.000 0.208 46 L C 2.015 178.882 176.870 -0.005 0.000 1.077 46 L CA 1.981 56.816 54.840 -0.008 0.000 0.747 46 L CB -1.181 40.875 42.059 -0.005 0.000 0.896 46 L HN 0.866 nan 8.230 nan 0.000 0.432 47 D N -0.638 119.759 120.400 -0.004 0.000 2.097 47 D HA -0.194 4.450 4.640 0.006 0.000 0.195 47 D C 2.104 178.401 176.300 -0.004 0.000 0.989 47 D CA 1.538 55.537 54.000 -0.002 0.000 0.827 47 D CB 0.041 40.840 40.800 -0.002 0.000 0.966 47 D HN 0.468 nan 8.370 nan 0.000 0.456 48 E N -0.269 119.926 120.200 -0.007 0.000 2.085 48 E HA -0.215 4.138 4.350 0.006 0.000 0.194 48 E C 2.018 178.610 176.600 -0.013 0.000 0.994 48 E CA 0.669 57.063 56.400 -0.010 0.000 0.801 48 E CB -0.107 29.586 29.700 -0.012 0.000 0.743 48 E HN 0.338 nan 8.360 nan 0.000 0.453 49 M N 0.585 120.176 119.600 -0.014 0.000 2.067 49 M HA -0.160 4.324 4.480 0.006 0.000 0.260 49 M C 2.391 178.685 176.300 -0.010 0.000 1.069 49 M CA 1.476 56.764 55.300 -0.019 0.000 1.117 49 M CB -0.029 32.557 32.600 -0.023 0.000 1.334 49 M HN 0.148 nan 8.290 nan 0.000 0.407 50 I N -0.063 120.507 120.570 -0.001 0.000 2.394 50 I HA -0.274 3.900 4.170 0.006 0.000 0.251 50 I C 2.231 178.353 176.117 0.008 0.000 1.136 50 I CA 1.455 62.762 61.300 0.011 0.000 1.425 50 I CB -0.180 37.830 38.000 0.016 0.000 1.079 50 I HN 0.463 nan 8.210 nan 0.000 0.425 51 E N 0.476 120.677 120.200 0.001 0.000 2.110 51 E HA -0.328 4.025 4.350 0.006 0.000 0.193 51 E C 1.982 178.579 176.600 -0.005 0.000 0.988 51 E CA 1.498 57.897 56.400 -0.001 0.000 0.804 51 E CB 0.041 29.739 29.700 -0.003 0.000 0.745 51 E HN 0.451 nan 8.360 nan 0.000 0.458 52 E N -0.275 119.919 120.200 -0.010 0.000 2.107 52 E HA -0.107 4.247 4.350 0.006 0.000 0.191 52 E C 1.804 178.394 176.600 -0.018 0.000 0.982 52 E CA 1.100 57.490 56.400 -0.018 0.000 0.809 52 E CB 0.131 29.816 29.700 -0.026 0.000 0.756 52 E HN 0.144 nan 8.360 nan 0.000 0.459 53 V N 0.512 120.420 119.914 -0.011 0.000 2.825 53 V HA -0.028 4.096 4.120 0.006 0.000 0.246 53 V C 0.703 176.803 176.094 0.010 0.000 1.068 53 V CA 1.063 63.359 62.300 -0.006 0.000 1.088 53 V CB -0.217 31.610 31.823 0.006 0.000 0.733 53 V HN 0.212 nan 8.190 nan 0.000 0.468 54 D N 0.828 121.238 120.400 0.018 0.000 2.508 54 D HA 0.062 4.706 4.640 0.006 0.000 0.224 54 D C 1.433 177.741 176.300 0.013 0.000 1.171 54 D CA 0.059 54.074 54.000 0.025 0.000 1.006 54 D CB 0.356 41.173 40.800 0.029 0.000 1.073 54 D HN 0.040 nan 8.370 nan 0.000 0.513 55 K N 1.883 122.288 120.400 0.007 0.000 2.097 55 K HA -0.112 4.212 4.320 0.006 0.000 0.205 55 K C 1.366 177.968 176.600 0.004 0.000 1.050 55 K CA 0.746 57.032 56.287 -0.000 0.000 0.938 55 K CB -0.154 32.341 32.500 -0.009 0.000 0.718 55 K HN 0.490 nan 8.250 nan 0.000 0.442 56 N N -0.095 118.611 118.700 0.010 0.000 2.398 56 N HA -0.026 4.718 4.740 0.006 0.000 0.188 56 N C 0.900 176.418 175.510 0.013 0.000 1.122 56 N CA 0.961 54.018 53.050 0.011 0.000 0.866 56 N CB 0.086 38.581 38.487 0.014 0.000 0.970 56 N HN 0.187 nan 8.380 nan 0.000 0.462 57 G N 1.733 110.542 108.800 0.015 0.000 2.198 57 G HA2 -0.309 3.655 3.960 0.006 0.000 0.260 57 G HA3 -0.309 3.655 3.960 0.006 0.000 0.260 57 G C 0.193 175.103 174.900 0.018 0.000 1.025 57 G CA 0.560 45.669 45.100 0.014 0.000 0.769 57 G HN 0.656 nan 8.290 nan 0.000 0.507 58 D N -0.751 119.663 120.400 0.023 0.000 2.340 58 D HA 0.346 4.989 4.640 0.006 0.000 0.220 58 D C 1.851 178.168 176.300 0.027 0.000 1.039 58 D CA 0.592 54.607 54.000 0.025 0.000 0.866 58 D CB -0.549 40.269 40.800 0.029 0.000 0.913 58 D HN 1.546 nan 8.370 nan 0.000 0.523 59 G N -0.425 108.392 108.800 0.028 0.000 2.159 59 G HA2 -0.270 3.694 3.960 0.006 0.000 0.256 59 G HA3 -0.270 3.694 3.960 0.006 0.000 0.256 59 G C 0.006 174.927 174.900 0.036 0.000 0.977 59 G CA 0.291 45.407 45.100 0.027 0.000 0.652 59 G HN 0.484 nan 8.290 nan 0.000 0.531 60 E N -1.444 118.785 120.200 0.048 0.000 2.433 60 E HA 0.620 4.973 4.350 0.006 0.000 0.273 60 E C -0.974 175.683 176.600 0.094 0.000 0.950 60 E CA -0.986 55.454 56.400 0.067 0.000 0.796 60 E CB 2.717 32.458 29.700 0.067 0.000 1.330 60 E HN 0.117 nan 8.360 nan 0.000 0.455 61 V N 2.052 122.049 119.914 0.140 0.000 2.378 61 V HA 0.202 4.325 4.120 0.006 0.000 0.288 61 V C 0.152 176.429 176.094 0.305 0.000 1.016 61 V CA -0.500 61.920 62.300 0.200 0.000 0.840 61 V CB 1.166 33.134 31.823 0.242 0.000 0.994 61 V HN 0.758 nan 8.190 nan 0.000 0.431 62 S N 4.395 120.218 115.700 0.205 0.000 2.655 62 S HA 0.378 4.852 4.470 0.006 0.000 0.265 62 S C 0.907 175.440 174.600 -0.111 0.000 1.240 62 S CA -0.278 58.015 58.200 0.154 0.000 0.986 62 S CB 0.804 64.044 63.200 0.067 0.000 0.985 62 S HN 0.574 nan 8.310 nan 0.000 0.562 63 F N 1.258 120.781 119.950 -0.712 0.000 2.095 63 F HA -0.060 4.470 4.527 0.003 0.000 0.298 63 F C 2.401 177.984 175.800 -0.361 0.000 1.104 63 F CA 2.181 59.517 58.000 -1.106 0.000 1.232 63 F CB -0.757 37.699 39.000 -0.907 0.000 0.987 63 F HN 0.900 nan 8.300 nan 0.000 0.475 64 E N 0.094 120.068 120.200 -0.377 0.000 2.085 64 E HA -0.241 4.112 4.350 0.006 0.000 0.194 64 E C 2.066 178.509 176.600 -0.262 0.000 0.994 64 E CA 1.892 58.079 56.400 -0.355 0.000 0.801 64 E CB -0.239 29.382 29.700 -0.131 0.000 0.743 64 E HN 0.632 nan 8.360 nan 0.000 0.453 65 E N -0.602 119.517 120.200 -0.134 0.000 2.106 65 E HA -0.163 4.190 4.350 0.006 0.000 0.192 65 E C 1.777 178.357 176.600 -0.032 0.000 0.984 65 E CA 0.932 57.299 56.400 -0.055 0.000 0.806 65 E CB -0.210 29.503 29.700 0.020 0.000 0.750 65 E HN 0.303 nan 8.360 nan 0.000 0.458 66 F N 1.078 120.922 119.950 -0.177 0.000 2.134 66 F HA -0.171 4.360 4.527 0.006 0.000 0.299 66 F C 2.048 177.736 175.800 -0.187 0.000 1.097 66 F CA 0.837 58.778 58.000 -0.098 0.000 1.264 66 F CB -0.053 38.980 39.000 0.056 0.000 1.001 66 F HN -0.022 nan 8.300 nan 0.000 0.479 67 L N -0.345 120.715 121.223 -0.272 0.000 2.017 67 L HA -0.191 4.153 4.340 0.006 0.000 0.208 67 L C 2.290 179.014 176.870 -0.243 0.000 1.073 67 L CA 1.505 56.147 54.840 -0.331 0.000 0.745 67 L CB -0.768 40.972 42.059 -0.532 0.000 0.894 67 L HN 0.024 nan 8.230 nan 0.000 0.432 68 V N -0.544 119.244 119.914 -0.210 0.000 2.332 68 V HA -0.376 3.748 4.120 0.006 0.000 0.248 68 V C 2.525 178.525 176.094 -0.158 0.000 1.055 68 V CA 2.210 64.419 62.300 -0.152 0.000 1.038 68 V CB -0.587 31.166 31.823 -0.116 0.000 0.651 68 V HN 0.580 nan 8.190 nan 0.000 0.450 69 M N -0.957 118.525 119.600 -0.196 0.000 2.080 69 M HA -0.229 4.255 4.480 0.006 0.000 0.260 69 M C 2.221 178.371 176.300 -0.250 0.000 1.068 69 M CA 2.031 57.199 55.300 -0.221 0.000 1.109 69 M CB -0.139 32.293 32.600 -0.281 0.000 1.342 69 M HN 0.228 nan 8.290 nan 0.000 0.405 70 M N -0.012 119.392 119.600 -0.327 0.000 2.175 70 M HA -0.183 4.300 4.480 0.006 0.000 0.264 70 M C 2.067 178.279 176.300 -0.147 0.000 1.063 70 M CA 1.585 56.731 55.300 -0.257 0.000 1.119 70 M CB -1.354 31.089 32.600 -0.262 0.000 1.377 70 M HN 0.340 nan 8.290 nan 0.000 0.415 71 K N 0.786 121.106 120.400 -0.132 0.000 2.026 71 K HA -0.169 4.154 4.320 0.006 0.000 0.208 71 K C 1.992 178.545 176.600 -0.079 0.000 1.048 71 K CA 1.407 57.640 56.287 -0.089 0.000 0.929 71 K CB 0.084 32.533 32.500 -0.084 0.000 0.713 71 K HN 0.230 nan 8.250 nan 0.000 0.439 72 K N 0.404 120.750 120.400 -0.090 0.000 2.057 72 K HA -0.115 4.209 4.320 0.006 0.000 0.207 72 K C 2.154 178.713 176.600 -0.067 0.000 1.049 72 K CA 1.615 57.858 56.287 -0.073 0.000 0.931 72 K CB -0.181 32.274 32.500 -0.075 0.000 0.714 72 K HN 0.208 nan 8.250 nan 0.000 0.440 73 I N 1.247 121.767 120.570 -0.082 0.000 2.286 73 I HA -0.243 3.931 4.170 0.006 0.000 0.248 73 I C 1.947 178.034 176.117 -0.051 0.000 1.115 73 I CA 1.354 62.612 61.300 -0.070 0.000 1.392 73 I CB -0.156 37.791 38.000 -0.088 0.000 1.065 73 I HN 0.136 nan 8.210 nan 0.000 0.418 74 S N -0.640 115.030 115.700 -0.051 0.000 2.597 74 S HA 0.169 4.643 4.470 0.006 0.000 0.224 74 S C 0.470 175.053 174.600 -0.029 0.000 0.955 74 S CA -0.429 57.750 58.200 -0.035 0.000 0.933 74 S CB 0.297 63.479 63.200 -0.031 0.000 0.788 74 S HN 0.543 nan 8.310 nan 0.000 0.488 75 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 75 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 75 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 75 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481