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 3iz6_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MGRVRTKTVK KTSRQVIEKY YSRMTLDFHT NKKVLEEVSI LPSKRLRNKV DATA SEQUENCE AGFTTHLMRR IQRGPVRGIS LKLQEEERER RMDFVPEKSA LEVEEIRVDK DATA SEQUENCE ETMEMLAALG MADLPGVERQ QEVSAPTYSR PPYGGPRRDR V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 G N -0.611 108.185 108.800 -0.007 0.000 2.619 2 G HA2 1.131 5.091 3.960 0.000 0.000 0.296 2 G HA3 1.131 5.091 3.960 0.000 0.000 0.296 2 G C -0.799 174.086 174.900 -0.024 0.000 1.334 2 G CA 0.772 45.866 45.100 -0.010 0.000 0.934 2 G HN 2.594 nan 8.290 nan 0.000 0.476 3 R N -1.782 118.697 120.500 -0.035 0.000 3.513 3 R HA 0.809 5.149 4.340 0.000 0.000 0.243 3 R C -0.345 175.899 176.300 -0.094 0.000 1.033 3 R CA 0.496 56.558 56.100 -0.063 0.000 1.083 3 R CB 0.182 nan 30.300 nan 0.000 1.246 3 R HN 2.307 nan 8.270 nan 0.000 0.526 4 V N -0.643 119.165 119.914 -0.175 0.000 3.629 4 V HA 0.830 4.950 4.120 0.000 0.000 0.194 4 V C 1.420 177.280 176.094 -0.390 0.000 1.343 4 V CA 2.315 64.415 62.300 -0.333 0.000 1.292 4 V CB -1.229 nan 31.823 nan 0.000 1.287 4 V HN 2.775 nan 8.190 nan 0.000 0.554 5 R N 0.126 120.422 120.500 -0.341 0.000 3.465 5 R HA 0.124 4.464 4.340 0.000 0.000 0.615 5 R C 0.796 176.910 176.300 -0.310 0.000 0.241 5 R CA 2.523 58.466 56.100 -0.262 0.000 1.893 5 R CB -2.618 nan 30.300 nan 0.000 0.874 5 R HN 2.569 nan 8.270 nan 0.000 0.619 6 T N -4.361 110.102 114.554 -0.152 0.000 2.739 6 T HA 0.682 5.032 4.350 0.000 0.000 0.303 6 T C 0.740 175.422 174.700 -0.030 0.000 1.389 6 T CA 0.414 62.471 62.100 -0.072 0.000 1.001 6 T CB 1.836 70.694 68.868 -0.016 0.000 1.436 6 T HN 1.964 nan 8.240 nan 0.000 0.500 7 K N -1.280 119.123 120.400 0.005 0.000 4.142 7 K HA -0.264 4.056 4.320 0.000 0.000 0.448 7 K C 1.704 178.305 176.600 0.002 0.000 0.355 7 K CA 1.823 58.113 56.287 0.004 0.000 1.957 7 K CB -2.269 30.227 32.500 -0.006 0.000 0.580 7 K HN 0.933 nan 8.250 nan 0.000 0.498 8 T N -0.787 113.764 114.554 -0.005 0.000 2.896 8 T HA 0.020 4.370 4.350 0.000 0.000 0.263 8 T C 1.784 176.487 174.700 0.006 0.000 1.050 8 T CA 1.378 63.476 62.100 -0.003 0.000 1.140 8 T CB -0.214 68.648 68.868 -0.009 0.000 0.877 8 T HN 0.139 nan 8.240 nan 0.000 0.457 9 V N 2.182 122.101 119.914 0.009 0.000 2.270 9 V HA -0.140 3.980 4.120 0.000 0.000 0.245 9 V C 2.739 178.865 176.094 0.052 0.000 1.043 9 V CA 1.781 64.098 62.300 0.028 0.000 1.014 9 V CB -0.687 31.154 31.823 0.031 0.000 0.645 9 V HN 0.470 nan 8.190 nan 0.000 0.447 10 K N 0.463 120.902 120.400 0.064 0.000 2.057 10 K HA -0.207 4.113 4.320 0.000 0.000 0.207 10 K C 2.331 178.951 176.600 0.034 0.000 1.049 10 K CA 1.357 57.685 56.287 0.069 0.000 0.931 10 K CB -0.317 32.228 32.500 0.076 0.000 0.714 10 K HN 0.256 nan 8.250 nan 0.000 0.440 11 K N 1.538 121.951 120.400 0.022 0.000 2.026 11 K HA -0.151 4.169 4.320 0.000 0.000 0.208 11 K C 2.040 178.645 176.600 0.008 0.000 1.048 11 K CA 2.452 58.745 56.287 0.010 0.000 0.929 11 K CB -0.645 31.858 32.500 0.005 0.000 0.713 11 K HN 0.303 nan 8.250 nan 0.000 0.439 12 T N -0.487 114.074 114.554 0.012 0.000 2.746 12 T HA -0.147 4.203 4.350 0.000 0.000 0.267 12 T C 2.264 176.969 174.700 0.008 0.000 1.039 12 T CA 1.975 64.082 62.100 0.010 0.000 1.142 12 T CB -0.660 68.215 68.868 0.011 0.000 0.866 12 T HN 0.375 nan 8.240 nan 0.000 0.444 13 S N 2.417 118.125 115.700 0.014 0.000 2.368 13 S HA -0.166 4.304 4.470 0.000 0.000 0.225 13 S C 2.228 176.822 174.600 -0.010 0.000 1.030 13 S CA 0.816 59.022 58.200 0.011 0.000 0.999 13 S CB -0.520 62.697 63.200 0.029 0.000 0.844 13 S HN 0.570 nan 8.310 nan 0.000 0.459 14 R N 1.348 121.840 120.500 -0.014 0.000 2.083 14 R HA -0.018 4.322 4.340 0.000 0.000 0.237 14 R C 2.884 179.150 176.300 -0.056 0.000 1.137 14 R CA 1.874 57.949 56.100 -0.041 0.000 0.951 14 R CB -0.462 29.820 30.300 -0.030 0.000 0.851 14 R HN 0.580 nan 8.270 nan 0.000 0.434 15 Q N 0.166 119.953 119.800 -0.023 0.000 2.291 15 Q HA -0.074 4.266 4.340 0.000 0.000 0.205 15 Q C 2.152 178.155 176.000 0.005 0.000 0.970 15 Q CA 1.006 56.803 55.803 -0.009 0.000 0.876 15 Q CB 0.112 28.858 28.738 0.013 0.000 0.935 15 Q HN 0.214 nan 8.270 nan 0.000 0.455 16 V N 0.973 120.889 119.914 0.004 0.000 2.427 16 V HA -0.229 3.891 4.120 0.000 0.000 0.248 16 V C 2.071 178.168 176.094 0.004 0.000 1.051 16 V CA 1.342 63.656 62.300 0.023 0.000 1.048 16 V CB -0.280 31.543 31.823 0.001 0.000 0.666 16 V HN 0.300 nan 8.190 nan 0.000 0.456 17 I N -0.586 119.928 120.570 -0.094 0.000 2.252 17 I HA -0.146 4.024 4.170 0.000 0.000 0.245 17 I C 1.241 176.996 176.117 -0.604 0.000 1.102 17 I CA 0.801 61.941 61.300 -0.267 0.000 1.385 17 I CB -0.213 37.632 38.000 -0.259 0.000 1.064 17 I HN 0.375 nan 8.210 nan 0.000 0.414 18 E N 0.835 120.811 120.200 -0.373 0.000 2.425 18 E HA 0.009 4.359 4.350 0.000 0.000 0.258 18 E C 0.510 177.085 176.600 -0.043 0.000 1.151 18 E CA -0.009 56.221 56.400 -0.282 0.000 0.958 18 E CB 0.391 30.033 29.700 -0.097 0.000 0.968 18 E HN 0.131 nan 8.360 nan 0.000 0.451 19 K N -0.826 119.620 120.400 0.076 0.000 8.679 19 K HA -0.336 3.984 4.320 0.000 0.000 0.496 19 K C 0.901 177.537 176.600 0.058 0.000 0.364 19 K CA 2.300 58.627 56.287 0.067 0.000 1.960 19 K CB -1.328 31.188 32.500 0.028 0.000 0.676 19 K HN 0.604 nan 8.250 nan 0.000 0.974 20 Y N -2.677 117.764 120.300 0.236 0.000 2.846 20 Y HA 0.377 4.927 4.550 0.000 0.000 0.258 20 Y C -0.241 175.876 175.900 0.361 0.000 1.077 20 Y CA 0.271 58.496 58.100 0.209 0.000 1.270 20 Y CB 0.868 39.395 38.460 0.112 0.000 1.476 20 Y HN 0.188 nan 8.280 nan 0.000 0.460 21 Y N 1.001 121.425 120.300 0.207 0.000 2.594 21 Y HA -0.037 4.513 4.550 0.000 0.000 0.026 21 Y C -0.007 175.943 175.900 0.083 0.000 1.795 21 Y CA 0.437 58.603 58.100 0.111 0.000 1.356 21 Y CB -1.033 37.469 38.460 0.071 0.000 2.007 21 Y HN 0.219 nan 8.280 nan 0.000 0.267 22 S N 1.596 117.395 115.700 0.164 0.000 2.870 22 S HA 0.351 4.821 4.470 0.000 0.000 0.646 22 S C -1.231 173.413 174.600 0.074 0.000 0.641 22 S CA -0.461 57.818 58.200 0.131 0.000 1.546 22 S CB -0.167 63.114 63.200 0.135 0.000 1.087 22 S HN 0.894 nan 8.310 nan 0.000 0.684 23 R N 2.951 123.480 120.500 0.048 0.000 2.668 23 R HA 0.700 5.040 4.340 0.000 0.000 0.272 23 R C 0.808 177.121 176.300 0.022 0.000 1.019 23 R CA -0.762 55.357 56.100 0.031 0.000 0.894 23 R CB 0.904 31.217 30.300 0.022 0.000 1.228 23 R HN 0.535 nan 8.270 nan 0.000 0.460 24 M N -0.142 119.466 119.600 0.013 0.000 2.508 24 M HA 0.192 4.672 4.480 0.000 0.000 0.238 24 M C 0.805 177.096 176.300 -0.015 0.000 1.210 24 M CA 1.477 56.778 55.300 0.002 0.000 1.231 24 M CB -0.157 32.444 32.600 0.001 0.000 1.201 24 M HN 0.849 nan 8.290 nan 0.000 0.491 25 T N -1.865 112.678 114.554 -0.018 0.000 2.604 25 T HA 0.627 4.977 4.350 0.000 0.000 0.267 25 T C 0.694 175.382 174.700 -0.019 0.000 0.923 25 T CA -0.882 61.197 62.100 -0.035 0.000 1.077 25 T CB 0.842 69.685 68.868 -0.042 0.000 1.392 25 T HN 0.136 nan 8.240 nan 0.000 0.531 26 L N 0.567 121.771 121.223 -0.031 0.000 2.498 26 L HA 0.284 4.624 4.340 0.000 0.000 0.159 26 L C 0.553 177.434 176.870 0.019 0.000 0.961 26 L CA -0.037 54.798 54.840 -0.008 0.000 1.333 26 L CB -0.708 41.313 42.059 -0.062 0.000 1.855 26 L HN 0.970 nan 8.230 nan 0.000 0.451 27 D N -1.218 119.203 120.400 0.034 0.000 4.557 27 D HA -0.294 4.346 4.640 0.000 0.000 0.058 27 D C 0.456 176.854 176.300 0.164 0.000 0.881 27 D CA 0.408 54.459 54.000 0.085 0.000 0.494 27 D CB 0.191 41.044 40.800 0.088 0.000 1.051 27 D HN 0.368 nan 8.370 nan 0.000 0.520 28 F N 3.698 123.663 119.950 0.025 0.000 2.102 28 F HA -0.114 4.413 4.527 0.000 0.000 0.298 28 F C 2.089 177.888 175.800 -0.003 0.000 1.105 28 F CA 1.715 59.718 58.000 0.005 0.000 1.239 28 F CB -0.577 38.428 39.000 0.009 0.000 0.991 28 F HN 0.670 nan 8.300 nan 0.000 0.474 29 H N -0.666 118.463 119.070 0.099 0.000 2.423 29 H HA -0.102 4.454 4.556 0.000 0.000 0.297 29 H C 2.125 177.467 175.328 0.022 0.000 1.075 29 H CA 1.981 58.031 56.048 0.003 0.000 1.342 29 H CB -0.187 29.559 29.762 -0.026 0.000 1.395 29 H HN 0.297 nan 8.280 nan 0.000 0.530 30 T N -0.437 114.205 114.554 0.148 0.000 2.746 30 T HA -0.181 4.169 4.350 0.000 0.000 0.267 30 T C 1.874 176.612 174.700 0.063 0.000 1.039 30 T CA 1.345 63.498 62.100 0.088 0.000 1.142 30 T CB -0.305 68.606 68.868 0.072 0.000 0.866 30 T HN 0.351 nan 8.240 nan 0.000 0.444 31 N N 1.577 120.327 118.700 0.084 0.000 2.120 31 N HA -0.134 4.606 4.740 0.000 0.000 0.188 31 N C 1.838 177.368 175.510 0.032 0.000 1.024 31 N CA 1.185 54.280 53.050 0.074 0.000 0.852 31 N CB -0.120 38.444 38.487 0.129 0.000 1.003 31 N HN 0.500 nan 8.380 nan 0.000 0.424 32 K N 0.711 121.091 120.400 -0.034 0.000 2.057 32 K HA -0.086 4.234 4.320 0.000 0.000 0.207 32 K C 2.093 178.652 176.600 -0.069 0.000 1.049 32 K CA 0.758 56.957 56.287 -0.146 0.000 0.931 32 K CB -0.034 32.198 32.500 -0.447 0.000 0.714 32 K HN 0.038 nan 8.250 nan 0.000 0.440 33 K N 1.251 121.642 120.400 -0.015 0.000 2.063 33 K HA -0.142 4.178 4.320 0.000 0.000 0.208 33 K C 2.079 178.675 176.600 -0.006 0.000 1.048 33 K CA 1.108 57.396 56.287 0.002 0.000 0.928 33 K CB -0.491 32.020 32.500 0.018 0.000 0.713 33 K HN 0.086 nan 8.250 nan 0.000 0.442 34 V N 1.424 121.337 119.914 -0.002 0.000 2.515 34 V HA -0.179 3.941 4.120 0.000 0.000 0.250 34 V C 2.094 178.180 176.094 -0.013 0.000 1.058 34 V CA 1.225 63.519 62.300 -0.009 0.000 1.064 34 V CB -0.170 31.652 31.823 -0.002 0.000 0.675 34 V HN 0.254 nan 8.190 nan 0.000 0.461 35 L N -0.257 120.959 121.223 -0.013 0.000 2.141 35 L HA -0.122 4.218 4.340 0.000 0.000 0.209 35 L C 2.570 179.427 176.870 -0.021 0.000 1.094 35 L CA 1.886 56.718 54.840 -0.013 0.000 0.763 35 L CB -0.860 41.187 42.059 -0.020 0.000 0.908 35 L HN 0.363 nan 8.230 nan 0.000 0.437 36 E N 0.309 120.494 120.200 -0.026 0.000 2.051 36 E HA -0.262 4.088 4.350 0.000 0.000 0.192 36 E C 2.120 178.708 176.600 -0.020 0.000 0.991 36 E CA 1.413 57.800 56.400 -0.022 0.000 0.799 36 E CB -0.035 29.654 29.700 -0.017 0.000 0.748 36 E HN 0.491 nan 8.360 nan 0.000 0.449 37 E N 0.480 120.666 120.200 -0.024 0.000 2.028 37 E HA -0.091 4.259 4.350 0.000 0.000 0.190 37 E C 0.947 177.527 176.600 -0.033 0.000 0.984 37 E CA 0.794 57.175 56.400 -0.032 0.000 0.800 37 E CB 0.398 30.069 29.700 -0.049 0.000 0.758 37 E HN -0.046 nan 8.360 nan 0.000 0.448 38 V N -0.761 119.133 119.914 -0.033 0.000 3.770 38 V HA 0.123 4.243 4.120 0.000 0.000 0.288 38 V C 0.945 177.029 176.094 -0.016 0.000 1.291 38 V CA 0.313 62.594 62.300 -0.033 0.000 0.948 38 V CB 1.152 32.948 31.823 -0.044 0.000 1.269 38 V HN 0.724 nan 8.190 nan 0.000 0.469 39 S N 0.012 115.708 115.700 -0.006 0.000 4.157 39 S HA -0.367 4.103 4.470 0.000 0.000 0.542 39 S C 0.792 175.391 174.600 -0.002 0.000 1.864 39 S CA 2.666 60.868 58.200 0.004 0.000 4.245 39 S CB -1.157 62.049 63.200 0.010 0.000 0.266 39 S HN 1.439 nan 8.310 nan 0.000 0.457 40 I N -1.807 118.760 120.570 -0.005 0.000 5.140 40 I HA -0.045 4.125 4.170 0.000 0.000 0.231 40 I C -0.619 175.495 176.117 -0.005 0.000 0.653 40 I CA 0.696 61.993 61.300 -0.005 0.000 1.653 40 I CB -0.595 37.405 38.000 -0.001 0.000 3.045 40 I HN 0.560 nan 8.210 nan 0.000 0.961 41 L N 4.477 125.698 121.223 -0.004 0.000 2.335 41 L HA 0.459 4.799 4.340 0.000 0.000 0.268 41 L C -2.472 174.395 176.870 -0.005 0.000 1.037 41 L CA -1.222 53.614 54.840 -0.005 0.000 0.895 41 L CB 0.664 42.719 42.059 -0.006 0.000 1.266 41 L HN 0.017 nan 8.230 nan 0.000 0.439 42 P HA 0.276 nan 4.420 nan 0.000 0.295 42 P C -0.475 176.817 177.300 -0.013 0.000 1.404 42 P CA -0.354 62.739 63.100 -0.011 0.000 0.939 42 P CB 1.862 33.552 31.700 -0.017 0.000 1.033 43 S N 2.229 117.922 115.700 -0.012 0.000 2.614 43 S HA 0.182 4.652 4.470 0.000 0.000 0.265 43 S C 1.416 176.007 174.600 -0.016 0.000 1.303 43 S CA -0.369 57.823 58.200 -0.013 0.000 1.000 43 S CB 0.685 63.878 63.200 -0.012 0.000 0.935 43 S HN 0.268 nan 8.310 nan 0.000 0.551 44 K N 1.302 121.693 120.400 -0.015 0.000 2.001 44 K HA 0.006 4.326 4.320 0.000 0.000 0.208 44 K C 2.115 178.701 176.600 -0.022 0.000 1.048 44 K CA 1.314 57.590 56.287 -0.018 0.000 0.932 44 K CB -0.080 32.412 32.500 -0.012 0.000 0.715 44 K HN 0.473 nan 8.250 nan 0.000 0.437 45 R N 0.068 120.559 120.500 -0.015 0.000 2.282 45 R HA 0.188 4.528 4.340 0.000 0.000 0.195 45 R C 2.124 178.420 176.300 -0.006 0.000 0.909 45 R CA 0.019 56.111 56.100 -0.013 0.000 1.039 45 R CB 0.172 30.470 30.300 -0.003 0.000 1.015 45 R HN 0.084 nan 8.270 nan 0.000 0.513 46 L N 1.314 122.536 121.223 -0.003 0.000 2.201 46 L HA -0.126 4.215 4.340 0.000 0.000 0.212 46 L C 2.613 179.490 176.870 0.012 0.000 1.105 46 L CA 1.115 55.959 54.840 0.006 0.000 0.775 46 L CB -0.296 41.762 42.059 -0.002 0.000 0.913 46 L HN 0.188 nan 8.230 nan 0.000 0.440 47 R N -0.091 120.405 120.500 -0.007 0.000 2.117 47 R HA -0.217 4.123 4.340 0.000 0.000 0.243 47 R C 1.746 178.051 176.300 0.008 0.000 1.143 47 R CA 1.902 57.996 56.100 -0.011 0.000 0.968 47 R CB -0.730 29.548 30.300 -0.037 0.000 0.863 47 R HN 0.349 nan 8.270 nan 0.000 0.444 48 N N 0.808 119.508 118.700 0.001 0.000 2.084 48 N HA -0.117 4.624 4.740 0.000 0.000 0.190 48 N C 1.527 177.129 175.510 0.154 0.000 1.030 48 N CA 1.244 54.338 53.050 0.073 0.000 0.849 48 N CB -0.206 38.307 38.487 0.044 0.000 1.012 48 N HN 0.195 nan 8.380 nan 0.000 0.423 49 K N 0.955 121.428 120.400 0.122 0.000 2.057 49 K HA 0.001 4.321 4.320 0.000 0.000 0.207 49 K C 2.091 178.805 176.600 0.190 0.000 1.049 49 K CA 0.410 56.790 56.287 0.155 0.000 0.931 49 K CB -0.750 31.818 32.500 0.115 0.000 0.714 49 K HN 0.024 nan 8.250 nan 0.000 0.440 50 V N 1.415 121.414 119.914 0.143 0.000 2.343 50 V HA -0.252 3.868 4.120 0.000 0.000 0.247 50 V C 2.441 178.650 176.094 0.193 0.000 1.051 50 V CA 1.940 64.339 62.300 0.165 0.000 1.036 50 V CB -0.759 31.120 31.823 0.093 0.000 0.654 50 V HN 0.297 nan 8.190 nan 0.000 0.451 51 A N 0.437 123.341 122.820 0.140 0.000 1.908 51 A HA -0.137 4.184 4.320 0.000 0.000 0.218 51 A C 2.415 180.047 177.584 0.080 0.000 1.181 51 A CA 2.077 54.183 52.037 0.115 0.000 0.627 51 A CB -1.227 17.863 19.000 0.151 0.000 0.818 51 A HN 0.540 nan 8.150 nan 0.000 0.445 52 G N -1.654 107.215 108.800 0.115 0.000 2.408 52 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 52 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 52 G C 1.455 176.389 174.900 0.057 0.000 1.150 52 G CA 1.021 46.125 45.100 0.008 0.000 0.776 52 G HN 0.476 nan 8.290 nan 0.000 0.542 53 F N 2.683 122.753 119.950 0.200 0.000 2.126 53 F HA -0.172 4.355 4.527 0.000 0.000 0.299 53 F C 3.090 178.975 175.800 0.143 0.000 1.096 53 F CA 2.417 60.571 58.000 0.256 0.000 1.255 53 F CB -0.412 38.673 39.000 0.142 0.000 0.997 53 F HN 0.241 nan 8.300 nan 0.000 0.479 54 T N -2.478 112.046 114.554 -0.050 0.000 2.674 54 T HA -0.235 4.115 4.350 0.000 0.000 0.265 54 T C 2.126 176.720 174.700 -0.177 0.000 1.039 54 T CA 2.060 64.097 62.100 -0.105 0.000 1.150 54 T CB -1.593 67.277 68.868 0.003 0.000 0.864 54 T HN 0.470 nan 8.240 nan 0.000 0.427 55 T N 0.671 115.110 114.554 -0.192 0.000 2.685 55 T HA -0.322 4.028 4.350 0.000 0.000 0.268 55 T C 1.882 176.403 174.700 -0.299 0.000 1.034 55 T CA 1.807 63.753 62.100 -0.256 0.000 1.149 55 T CB -1.112 67.555 68.868 -0.334 0.000 0.860 55 T HN 0.567 nan 8.240 nan 0.000 0.449 56 H N 1.648 120.584 119.070 -0.223 0.000 2.321 56 H HA 0.094 4.650 4.556 0.000 0.000 0.300 56 H C 2.498 177.668 175.328 -0.263 0.000 1.087 56 H CA 1.559 57.458 56.048 -0.248 0.000 1.319 56 H CB -0.540 29.028 29.762 -0.323 0.000 1.379 56 H HN 0.361 nan 8.280 nan 0.000 0.501 57 L N 0.200 121.277 121.223 -0.244 0.000 2.042 57 L HA -0.218 4.122 4.340 0.000 0.000 0.210 57 L C 2.774 179.580 176.870 -0.106 0.000 1.076 57 L CA 0.857 55.580 54.840 -0.195 0.000 0.749 57 L CB -0.394 41.538 42.059 -0.211 0.000 0.893 57 L HN 0.209 nan 8.230 nan 0.000 0.432 58 M N -0.413 119.126 119.600 -0.103 0.000 2.080 58 M HA -0.226 4.254 4.480 0.000 0.000 0.260 58 M C 2.324 178.590 176.300 -0.057 0.000 1.068 58 M CA 1.851 57.108 55.300 -0.070 0.000 1.109 58 M CB -1.121 31.436 32.600 -0.072 0.000 1.342 58 M HN 0.237 nan 8.290 nan 0.000 0.405 59 R N -0.462 119.999 120.500 -0.065 0.000 2.235 59 R HA -0.034 4.306 4.340 0.000 0.000 0.213 59 R C 2.284 178.567 176.300 -0.029 0.000 1.059 59 R CA 0.654 56.728 56.100 -0.043 0.000 0.997 59 R CB -0.081 30.196 30.300 -0.039 0.000 0.884 59 R HN 0.449 nan 8.270 nan 0.000 0.462 60 R N 0.009 120.488 120.500 -0.036 0.000 2.112 60 R HA 0.018 4.358 4.340 0.000 0.000 0.216 60 R C 1.847 178.134 176.300 -0.022 0.000 1.080 60 R CA 0.934 57.017 56.100 -0.027 0.000 0.996 60 R CB -0.034 30.244 30.300 -0.036 0.000 0.902 60 R HN 0.134 nan 8.270 nan 0.000 0.449 61 I N 0.535 121.091 120.570 -0.023 0.000 2.585 61 I HA -0.090 4.080 4.170 0.000 0.000 0.254 61 I C 1.500 177.611 176.117 -0.010 0.000 1.129 61 I CA 0.616 61.907 61.300 -0.015 0.000 1.455 61 I CB -0.553 37.441 38.000 -0.010 0.000 1.111 61 I HN 0.089 nan 8.210 nan 0.000 0.433 62 Q N 1.954 121.747 119.800 -0.013 0.000 2.298 62 Q HA 0.656 4.996 4.340 0.000 0.000 0.181 62 Q C -0.588 175.410 176.000 -0.003 0.000 1.004 62 Q CA -0.869 54.931 55.803 -0.005 0.000 1.050 62 Q CB 0.775 29.509 28.738 -0.007 0.000 1.254 62 Q HN 0.195 nan 8.270 nan 0.000 0.531 63 R N -1.266 119.235 120.500 0.001 0.000 1.693 63 R HA 0.039 4.379 4.340 0.000 0.000 0.393 63 R C -1.355 174.948 176.300 0.005 0.000 1.028 63 R CA 0.237 56.338 56.100 0.001 0.000 0.508 63 R CB -1.453 28.845 30.300 -0.004 0.000 2.048 63 R HN 0.924 nan 8.270 nan 0.000 0.476 64 G N 2.584 111.390 108.800 0.010 0.000 2.416 64 G HA2 0.738 4.698 3.960 0.000 0.000 0.329 64 G HA3 0.738 4.698 3.960 0.000 0.000 0.329 64 G C -1.706 173.207 174.900 0.021 0.000 1.173 64 G CA -0.986 44.125 45.100 0.018 0.000 0.929 64 G HN 0.129 nan 8.290 nan 0.000 0.475 65 P HA 0.441 nan 4.420 nan 0.000 0.312 65 P C 0.405 177.732 177.300 0.044 0.000 1.307 65 P CA -0.431 62.686 63.100 0.028 0.000 0.738 65 P CB 1.007 32.722 31.700 0.025 0.000 1.422 66 V N -2.968 116.974 119.914 0.047 0.000 3.188 66 V HA 0.142 4.262 4.120 0.000 0.000 0.258 66 V C 1.063 177.194 176.094 0.061 0.000 1.702 66 V CA 0.149 62.479 62.300 0.050 0.000 1.020 66 V CB 0.096 31.933 31.823 0.022 0.000 0.884 66 V HN 0.300 nan 8.190 nan 0.000 0.399 67 R N -0.129 120.405 120.500 0.057 0.000 2.783 67 R HA 0.482 4.822 4.340 0.000 0.000 0.276 67 R C 1.016 177.361 176.300 0.075 0.000 1.223 67 R CA 1.121 57.252 56.100 0.052 0.000 1.173 67 R CB 0.783 31.104 30.300 0.036 0.000 1.157 67 R HN 0.299 nan 8.270 nan 0.000 0.600 68 G N -0.216 108.622 108.800 0.064 0.000 4.163 68 G HA2 0.012 3.972 3.960 0.000 0.000 0.210 68 G HA3 0.012 3.972 3.960 0.000 0.000 0.210 68 G C 0.764 175.704 174.900 0.067 0.000 1.036 68 G CA 0.192 45.344 45.100 0.087 0.000 0.844 68 G HN 0.556 nan 8.290 nan 0.000 0.428 69 I N -1.759 118.840 120.570 0.048 0.000 2.141 69 I HA 0.250 4.420 4.170 0.000 0.000 0.236 69 I C 1.261 177.403 176.117 0.042 0.000 1.071 69 I CA 1.202 62.525 61.300 0.039 0.000 1.345 69 I CB -0.076 37.941 38.000 0.029 0.000 1.066 69 I HN -0.035 nan 8.210 nan 0.000 0.406 70 S N 0.425 116.151 115.700 0.044 0.000 2.828 70 S HA 0.605 5.076 4.470 0.000 0.000 0.240 70 S C -0.417 174.206 174.600 0.037 0.000 0.912 70 S CA -0.323 57.906 58.200 0.048 0.000 1.100 70 S CB 0.494 63.737 63.200 0.072 0.000 1.271 70 S HN 0.398 nan 8.310 nan 0.000 0.476 71 L N 0.152 121.391 121.223 0.028 0.000 2.450 71 L HA 0.102 4.442 4.340 0.000 0.000 0.321 71 L C -1.336 175.551 176.870 0.029 0.000 0.652 71 L CA -0.581 54.269 54.840 0.017 0.000 1.176 71 L CB -0.175 41.892 42.059 0.012 0.000 1.750 71 L HN 0.239 nan 8.230 nan 0.000 0.336 72 K N 1.626 122.040 120.400 0.024 0.000 2.433 72 K HA 0.014 4.334 4.320 0.000 0.000 0.247 72 K C -0.597 176.028 176.600 0.042 0.000 1.047 72 K CA 1.189 57.491 56.287 0.026 0.000 1.122 72 K CB -0.359 32.153 32.500 0.019 0.000 0.719 72 K HN 0.465 nan 8.250 nan 0.000 0.443 73 L N 0.654 121.901 121.223 0.040 0.000 2.598 73 L HA 0.101 4.441 4.340 0.000 0.000 0.246 73 L C 0.392 177.282 176.870 0.034 0.000 1.124 73 L CA -0.816 54.059 54.840 0.057 0.000 1.019 73 L CB 1.168 43.265 42.059 0.063 0.000 1.583 73 L HN 0.913 nan 8.230 nan 0.000 0.386 74 Q N 0.220 120.038 119.800 0.030 0.000 2.420 74 Q HA -0.291 4.050 4.340 0.000 0.000 0.476 74 Q C -0.869 175.137 176.000 0.009 0.000 0.667 74 Q CA 2.134 57.946 55.803 0.015 0.000 0.904 74 Q CB -0.697 28.047 28.738 0.010 0.000 3.082 74 Q HN 0.607 nan 8.270 nan 0.000 1.006 75 E N -0.456 119.746 120.200 0.004 0.000 2.272 75 E HA 0.490 4.840 4.350 0.000 0.000 0.269 75 E C -1.242 175.360 176.600 0.003 0.000 0.877 75 E CA -0.553 55.849 56.400 0.004 0.000 0.755 75 E CB 1.891 31.593 29.700 0.004 0.000 1.192 75 E HN 0.370 nan 8.360 nan 0.000 0.422 76 E N 1.281 121.482 120.200 0.002 0.000 3.363 76 E HA 0.413 4.763 4.350 0.000 0.000 0.481 76 E C -0.095 176.508 176.600 0.004 0.000 0.318 76 E CA -0.422 55.978 56.400 -0.000 0.000 2.823 76 E CB 0.222 29.917 29.700 -0.009 0.000 2.283 76 E HN 0.610 nan 8.360 nan 0.000 0.441 77 E N -0.241 119.959 120.200 -0.000 0.000 2.580 77 E HA 0.277 4.627 4.350 0.000 0.000 0.178 77 E C -1.157 175.438 176.600 -0.007 0.000 0.738 77 E CA -0.573 55.827 56.400 -0.000 0.000 0.967 77 E CB 0.312 30.010 29.700 -0.003 0.000 1.942 77 E HN 0.370 nan 8.360 nan 0.000 0.376 78 R N 0.755 121.247 120.500 -0.014 0.000 2.519 78 R HA -0.182 4.158 4.340 0.000 0.000 0.265 78 R C -0.189 176.091 176.300 -0.034 0.000 0.911 78 R CA 1.315 57.399 56.100 -0.028 0.000 1.087 78 R CB -0.376 29.901 30.300 -0.039 0.000 0.857 78 R HN 0.505 nan 8.270 nan 0.000 0.429 79 E N 1.668 121.845 120.200 -0.039 0.000 2.475 79 E HA 0.049 4.399 4.350 0.000 0.000 0.205 79 E C 0.272 176.844 176.600 -0.045 0.000 0.822 79 E CA -0.325 56.054 56.400 -0.035 0.000 1.240 79 E CB -0.062 29.624 29.700 -0.023 0.000 1.222 79 E HN 0.602 nan 8.360 nan 0.000 0.581 80 R N 1.947 122.417 120.500 -0.051 0.000 2.502 80 R HA 0.101 4.442 4.340 0.000 0.000 0.292 80 R C 0.658 176.906 176.300 -0.086 0.000 0.998 80 R CA 0.142 56.207 56.100 -0.058 0.000 1.056 80 R CB 0.444 30.709 30.300 -0.058 0.000 0.939 80 R HN 0.136 nan 8.270 nan 0.000 0.411 81 R N 3.454 123.905 120.500 -0.080 0.000 2.096 81 R HA -0.138 4.202 4.340 0.000 0.000 0.229 81 R C 0.571 176.796 176.300 -0.124 0.000 1.134 81 R CA 1.281 57.325 56.100 -0.095 0.000 0.917 81 R CB -0.329 29.921 30.300 -0.082 0.000 0.832 81 R HN 0.583 nan 8.270 nan 0.000 0.430 82 M N 1.518 121.043 119.600 -0.124 0.000 3.105 82 M HA -0.171 4.309 4.480 0.000 0.000 0.177 82 M C -0.420 175.597 176.300 -0.472 0.000 1.237 82 M CA 0.113 55.278 55.300 -0.225 0.000 0.784 82 M CB -1.013 31.434 32.600 -0.254 0.000 1.264 82 M HN 0.363 nan 8.290 nan 0.000 0.715 83 D N 1.033 121.260 120.400 -0.288 0.000 2.191 83 D HA -0.187 4.453 4.640 0.000 0.000 0.195 83 D C 0.703 176.921 176.300 -0.136 0.000 1.003 83 D CA 2.379 56.313 54.000 -0.110 0.000 0.867 83 D CB -0.288 40.568 40.800 0.092 0.000 0.926 83 D HN 0.739 nan 8.370 nan 0.000 0.450 84 F N -0.141 119.805 119.950 -0.007 0.000 2.606 84 F HA 0.357 4.884 4.527 0.000 0.000 0.347 84 F C 0.644 176.439 175.800 -0.008 0.000 1.207 84 F CA -0.690 57.306 58.000 -0.007 0.000 1.306 84 F CB -0.163 38.834 39.000 -0.004 0.000 1.657 84 F HN -0.332 nan 8.300 nan 0.000 0.606 85 V N -0.530 119.383 119.914 -0.001 0.000 3.671 85 V HA 0.367 4.487 4.120 0.000 0.000 0.202 85 V C -1.654 174.444 176.094 0.007 0.000 1.188 85 V CA -0.438 61.852 62.300 -0.017 0.000 1.325 85 V CB -0.996 30.788 31.823 -0.065 0.000 1.470 85 V HN 0.312 nan 8.190 nan 0.000 0.520 86 P HA -0.107 nan 4.420 nan 0.000 0.014 86 P C -0.980 176.318 177.300 -0.004 0.000 0.544 86 P CA 0.641 63.741 63.100 -0.000 0.000 1.035 86 P CB -0.694 31.020 31.700 0.023 0.000 1.909 87 E N 0.942 121.131 120.200 -0.018 0.000 2.231 87 E HA 0.497 4.847 4.350 0.000 0.000 0.277 87 E C 0.489 177.066 176.600 -0.039 0.000 0.999 87 E CA -0.907 55.480 56.400 -0.023 0.000 0.827 87 E CB 0.976 30.663 29.700 -0.022 0.000 1.101 87 E HN 0.071 nan 8.360 nan 0.000 0.393 88 K N 0.459 120.838 120.400 -0.035 0.000 2.376 88 K HA 0.784 5.104 4.320 0.000 0.000 0.257 88 K C -0.724 175.853 176.600 -0.038 0.000 0.939 88 K CA -0.682 55.578 56.287 -0.046 0.000 0.809 88 K CB 2.080 34.557 32.500 -0.039 0.000 1.121 88 K HN 0.411 nan 8.250 nan 0.000 0.425 89 S N 1.268 116.942 115.700 -0.045 0.000 2.627 89 S HA 0.624 5.094 4.470 0.000 0.000 0.270 89 S C -1.394 173.184 174.600 -0.035 0.000 1.147 89 S CA -0.451 57.730 58.200 -0.032 0.000 0.944 89 S CB -0.386 62.799 63.200 -0.025 0.000 1.201 89 S HN 1.113 nan 8.310 nan 0.000 0.479 90 A N 0.913 123.718 122.820 -0.025 0.000 2.462 90 A HA 0.656 4.976 4.320 0.000 0.000 0.243 90 A C -0.677 176.890 177.584 -0.027 0.000 1.076 90 A CA 0.176 52.200 52.037 -0.022 0.000 0.773 90 A CB -0.345 18.647 19.000 -0.013 0.000 1.010 90 A HN 0.745 nan 8.150 nan 0.000 0.493 91 L N 0.885 122.091 121.223 -0.028 0.000 2.445 91 L HA 0.407 4.747 4.340 0.000 0.000 0.262 91 L C -0.084 176.777 176.870 -0.015 0.000 0.974 91 L CA -0.451 54.373 54.840 -0.027 0.000 0.822 91 L CB 2.272 44.304 42.059 -0.045 0.000 1.339 91 L HN 0.930 nan 8.230 nan 0.000 0.409 92 E N 1.745 121.940 120.200 -0.009 0.000 2.249 92 E HA 0.438 4.789 4.350 0.000 0.000 0.280 92 E C -1.161 175.441 176.600 0.003 0.000 1.016 92 E CA -0.622 55.778 56.400 -0.001 0.000 0.830 92 E CB 1.824 31.524 29.700 -0.000 0.000 1.081 92 E HN 0.364 nan 8.360 nan 0.000 0.395 93 V N 2.346 122.267 119.914 0.011 0.000 2.378 93 V HA 0.371 4.491 4.120 0.000 0.000 0.288 93 V C -0.551 175.554 176.094 0.020 0.000 1.016 93 V CA -0.644 61.669 62.300 0.021 0.000 0.840 93 V CB 1.435 33.280 31.823 0.037 0.000 0.994 93 V HN 0.686 nan 8.190 nan 0.000 0.431 94 E N 3.914 124.126 120.200 0.019 0.000 2.379 94 E HA 0.278 4.628 4.350 0.000 0.000 0.209 94 E C -0.273 176.336 176.600 0.015 0.000 1.284 94 E CA 0.269 56.678 56.400 0.014 0.000 1.333 94 E CB -0.249 29.459 29.700 0.013 0.000 1.307 94 E HN 0.914 nan 8.360 nan 0.000 0.441 95 E N 0.911 121.122 120.200 0.018 0.000 2.343 95 E HA 0.445 4.796 4.350 0.000 0.000 0.278 95 E C -0.564 176.046 176.600 0.016 0.000 0.910 95 E CA -0.775 55.637 56.400 0.020 0.000 0.757 95 E CB 2.156 31.875 29.700 0.033 0.000 1.218 95 E HN 0.177 nan 8.360 nan 0.000 0.435 96 I N -0.165 120.411 120.570 0.010 0.000 2.649 96 I HA 0.456 4.626 4.170 0.000 0.000 0.275 96 I C 0.367 176.483 176.117 -0.001 0.000 1.153 96 I CA -0.832 60.470 61.300 0.004 0.000 1.069 96 I CB 0.953 38.954 38.000 0.003 0.000 1.227 96 I HN 0.293 nan 8.210 nan 0.000 0.505 97 R N 4.360 124.855 120.500 -0.008 0.000 2.053 97 R HA 0.357 4.697 4.340 0.000 0.000 0.174 97 R C 0.751 177.043 176.300 -0.014 0.000 0.971 97 R CA 2.089 58.182 56.100 -0.012 0.000 1.242 97 R CB -0.298 29.992 30.300 -0.017 0.000 0.679 97 R HN 0.677 nan 8.270 nan 0.000 0.567 98 V N -1.204 118.698 119.914 -0.020 0.000 6.970 98 V HA 0.062 4.182 4.120 0.000 0.000 0.055 98 V C -1.479 174.600 176.094 -0.026 0.000 0.787 98 V CA 0.270 62.551 62.300 -0.032 0.000 0.746 98 V CB -0.106 31.683 31.823 -0.056 0.000 1.417 98 V HN 0.742 nan 8.190 nan 0.000 0.683 99 D N 1.567 121.950 120.400 -0.028 0.000 2.329 99 D HA 0.246 4.886 4.640 0.000 0.000 0.246 99 D C 0.158 176.449 176.300 -0.015 0.000 1.111 99 D CA -0.490 53.498 54.000 -0.021 0.000 0.941 99 D CB 1.358 42.145 40.800 -0.022 0.000 1.169 99 D HN 0.315 nan 8.370 nan 0.000 0.441 100 K N 0.765 121.158 120.400 -0.011 0.000 2.097 100 K HA -0.137 4.183 4.320 0.000 0.000 0.205 100 K C 1.776 178.371 176.600 -0.008 0.000 1.050 100 K CA 0.913 57.195 56.287 -0.009 0.000 0.938 100 K CB -0.352 32.143 32.500 -0.007 0.000 0.718 100 K HN 0.684 nan 8.250 nan 0.000 0.442 101 E N 0.220 120.415 120.200 -0.007 0.000 2.047 101 E HA -0.139 4.211 4.350 0.000 0.000 0.191 101 E C 1.818 178.414 176.600 -0.007 0.000 0.987 101 E CA 1.336 57.732 56.400 -0.006 0.000 0.799 101 E CB 0.081 29.778 29.700 -0.006 0.000 0.752 101 E HN 0.142 nan 8.360 nan 0.000 0.449 102 T N 0.195 114.743 114.554 -0.009 0.000 2.857 102 T HA -0.094 4.256 4.350 0.000 0.000 0.266 102 T C 1.785 176.480 174.700 -0.008 0.000 1.048 102 T CA 1.189 63.283 62.100 -0.009 0.000 1.139 102 T CB -0.147 68.713 68.868 -0.013 0.000 0.874 102 T HN 0.199 nan 8.240 nan 0.000 0.455 103 M N 0.502 120.096 119.600 -0.009 0.000 2.159 103 M HA -0.078 4.402 4.480 0.000 0.000 0.263 103 M C 2.267 178.564 176.300 -0.005 0.000 1.063 103 M CA 1.835 57.131 55.300 -0.007 0.000 1.110 103 M CB -0.142 32.453 32.600 -0.008 0.000 1.374 103 M HN 0.335 nan 8.290 nan 0.000 0.411 104 E N 0.024 120.222 120.200 -0.005 0.000 2.047 104 E HA -0.266 4.084 4.350 0.000 0.000 0.191 104 E C 1.951 178.550 176.600 -0.003 0.000 0.987 104 E CA 1.593 57.991 56.400 -0.004 0.000 0.799 104 E CB -0.146 29.552 29.700 -0.004 0.000 0.752 104 E HN 0.490 nan 8.360 nan 0.000 0.449 105 M N 0.562 120.161 119.600 -0.003 0.000 2.132 105 M HA -0.099 4.381 4.480 0.000 0.000 0.263 105 M C 1.922 178.221 176.300 -0.002 0.000 1.065 105 M CA 1.405 56.703 55.300 -0.002 0.000 1.122 105 M CB -0.080 32.518 32.600 -0.003 0.000 1.365 105 M HN 0.168 nan 8.290 nan 0.000 0.411 106 L N -0.446 120.775 121.223 -0.002 0.000 2.056 106 L HA -0.133 4.207 4.340 0.000 0.000 0.207 106 L C 2.589 179.459 176.870 -0.000 0.000 1.078 106 L CA 1.124 55.964 54.840 -0.001 0.000 0.749 106 L CB -1.140 40.918 42.059 -0.001 0.000 0.901 106 L HN 0.448 nan 8.230 nan 0.000 0.433 107 A N 0.043 122.863 122.820 -0.001 0.000 1.902 107 A HA -0.169 4.151 4.320 0.000 0.000 0.217 107 A C 2.503 180.087 177.584 -0.000 0.000 1.181 107 A CA 1.794 53.831 52.037 -0.001 0.000 0.623 107 A CB -0.590 18.409 19.000 -0.001 0.000 0.818 107 A HN 0.414 nan 8.150 nan 0.000 0.443 108 A N -1.024 121.795 122.820 -0.001 0.000 1.897 108 A HA 0.201 4.521 4.320 0.000 0.000 0.215 108 A C 0.969 178.553 177.584 0.000 0.000 1.181 108 A CA 0.711 52.748 52.037 -0.000 0.000 0.620 108 A CB -0.401 18.599 19.000 -0.001 0.000 0.821 108 A HN 0.382 nan 8.150 nan 0.000 0.443 109 L N 0.477 121.700 121.223 0.000 0.000 2.404 109 L HA 0.454 4.794 4.340 0.000 0.000 0.277 109 L C 1.181 178.051 176.870 0.001 0.000 1.184 109 L CA 1.168 56.008 54.840 0.001 0.000 1.013 109 L CB -0.088 41.972 42.059 0.001 0.000 1.318 109 L HN 0.573 nan 8.230 nan 0.000 0.435 110 G N 2.300 111.101 108.800 0.001 0.000 2.205 110 G HA2 -0.295 3.665 3.960 0.000 0.000 0.180 110 G HA3 -0.295 3.665 3.960 0.000 0.000 0.180 110 G C 1.010 175.911 174.900 0.002 0.000 1.004 110 G CA 0.271 45.372 45.100 0.002 0.000 0.670 110 G HN 0.443 nan 8.290 nan 0.000 0.496 111 M N 0.786 120.386 119.600 0.001 0.000 2.267 111 M HA 0.258 4.738 4.480 0.000 0.000 0.263 111 M C 1.646 177.946 176.300 0.001 0.000 1.063 111 M CA 2.289 57.589 55.300 0.001 0.000 1.090 111 M CB 0.035 32.635 32.600 0.000 0.000 1.392 111 M HN 0.770 nan 8.290 nan 0.000 0.422 112 A N 0.295 123.116 122.820 0.001 0.000 3.214 112 A HA 0.261 4.581 4.320 0.000 0.000 0.304 112 A C -0.808 176.777 177.584 0.002 0.000 0.969 112 A CA -0.719 51.319 52.037 0.001 0.000 0.986 112 A CB -0.138 18.863 19.000 0.001 0.000 1.073 112 A HN 0.244 nan 8.150 nan 0.000 0.487 113 D N 0.703 121.105 120.400 0.002 0.000 2.382 113 D HA 0.117 4.757 4.640 0.000 0.000 0.240 113 D C -0.160 176.142 176.300 0.003 0.000 1.146 113 D CA 0.265 54.266 54.000 0.003 0.000 0.897 113 D CB 1.067 41.869 40.800 0.004 0.000 1.197 113 D HN 0.269 nan 8.370 nan 0.000 0.432 114 L N 3.280 124.505 121.223 0.003 0.000 2.418 114 L HA 0.342 4.682 4.340 0.000 0.000 0.265 114 L C -1.976 174.896 176.870 0.004 0.000 1.143 114 L CA -1.150 53.691 54.840 0.003 0.000 0.809 114 L CB 0.814 42.875 42.059 0.003 0.000 1.124 114 L HN 0.255 nan 8.230 nan 0.000 0.456 115 P HA 0.390 nan 4.420 nan 0.000 0.274 115 P C -0.613 176.691 177.300 0.006 0.000 1.237 115 P CA 0.009 63.112 63.100 0.005 0.000 0.793 115 P CB 0.648 32.351 31.700 0.005 0.000 0.977 116 G N -1.077 107.727 108.800 0.007 0.000 3.055 116 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 116 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 116 G C -1.510 173.396 174.900 0.009 0.000 1.087 116 G CA -0.478 44.627 45.100 0.008 0.000 0.779 116 G HN 0.635 nan 8.290 nan 0.000 0.599 117 V N 2.781 122.702 119.914 0.012 0.000 2.925 117 V HA 0.709 4.829 4.120 0.000 0.000 0.311 117 V C 0.277 176.378 176.094 0.012 0.000 1.104 117 V CA -0.834 61.473 62.300 0.012 0.000 0.954 117 V CB 1.950 33.781 31.823 0.014 0.000 1.022 117 V HN 0.917 nan 8.190 nan 0.000 0.427 118 E N 4.670 124.875 120.200 0.009 0.000 2.338 118 E HA 0.398 4.748 4.350 0.000 0.000 0.272 118 E C -0.499 176.107 176.600 0.010 0.000 1.029 118 E CA -0.362 56.042 56.400 0.006 0.000 0.872 118 E CB 1.065 30.767 29.700 0.003 0.000 1.015 118 E HN 0.375 nan 8.360 nan 0.000 0.417 119 R N 2.379 122.884 120.500 0.008 0.000 2.575 119 R HA 0.143 4.483 4.340 0.000 0.000 0.293 119 R C -1.160 175.135 176.300 -0.009 0.000 0.983 119 R CA -0.730 55.377 56.100 0.013 0.000 0.887 119 R CB 1.342 31.665 30.300 0.038 0.000 1.184 119 R HN 0.505 nan 8.270 nan 0.000 0.445 120 Q N 2.812 122.606 119.800 -0.009 0.000 2.303 120 Q HA 0.148 4.488 4.340 0.000 0.000 0.257 120 Q C -0.643 175.331 176.000 -0.043 0.000 0.941 120 Q CA -0.515 55.274 55.803 -0.024 0.000 0.931 120 Q CB 2.001 30.732 28.738 -0.012 0.000 1.215 120 Q HN 0.465 nan 8.270 nan 0.000 0.437 121 Q N 2.526 122.280 119.800 -0.077 0.000 2.295 121 Q HA -0.018 4.322 4.340 0.000 0.000 0.259 121 Q C 1.067 177.020 176.000 -0.077 0.000 0.976 121 Q CA -0.091 55.637 55.803 -0.126 0.000 0.923 121 Q CB 0.806 29.444 28.738 -0.166 0.000 1.185 121 Q HN 0.461 nan 8.270 nan 0.000 0.410 122 E N 4.034 124.198 120.200 -0.060 0.000 2.204 122 E HA -0.092 4.258 4.350 0.000 0.000 0.195 122 E C 0.618 177.207 176.600 -0.019 0.000 0.990 122 E CA 1.233 57.619 56.400 -0.023 0.000 0.821 122 E CB -1.353 28.351 29.700 0.007 0.000 0.750 122 E HN 0.751 nan 8.360 nan 0.000 0.477 123 V N -2.648 117.248 119.914 -0.030 0.000 3.775 123 V HA -0.210 3.910 4.120 0.000 0.000 0.537 123 V C 0.021 176.113 176.094 -0.002 0.000 0.682 123 V CA 0.494 62.784 62.300 -0.017 0.000 2.100 123 V CB -1.516 30.300 31.823 -0.013 0.000 2.498 123 V HN 0.481 nan 8.190 nan 0.000 0.519 124 S N 0.816 116.518 115.700 0.004 0.000 2.389 124 S HA 0.837 5.307 4.470 0.000 0.000 0.201 124 S C -0.027 174.581 174.600 0.013 0.000 1.422 124 S CA 0.630 58.836 58.200 0.010 0.000 1.216 124 S CB 0.328 63.533 63.200 0.009 0.000 1.130 124 S HN 2.149 nan 8.310 nan 0.000 0.465 125 A N 4.582 127.412 122.820 0.016 0.000 3.322 125 A HA 1.110 5.430 4.320 0.000 0.000 0.201 125 A C -2.660 174.939 177.584 0.026 0.000 1.668 125 A CA -1.045 51.004 52.037 0.020 0.000 0.861 125 A CB 0.233 19.244 19.000 0.019 0.000 1.769 125 A HN 0.608 nan 8.150 nan 0.000 0.578 126 P HA 0.582 nan 4.420 nan 0.000 0.386 126 P C -1.935 175.401 177.300 0.061 0.000 1.349 126 P CA -0.204 62.922 63.100 0.043 0.000 1.461 126 P CB 2.198 33.926 31.700 0.045 0.000 2.965 127 T N 1.006 115.603 114.554 0.072 0.000 3.767 127 T HA 0.127 4.477 4.350 0.000 0.000 0.360 127 T C -0.363 174.397 174.700 0.100 0.000 1.181 127 T CA -0.160 61.995 62.100 0.092 0.000 1.110 127 T CB 0.636 69.544 68.868 0.067 0.000 1.201 127 T HN 0.358 nan 8.240 nan 0.000 0.474 128 Y N 2.822 123.133 120.300 0.019 0.000 2.242 128 Y HA 0.035 4.586 4.550 0.000 0.000 0.291 128 Y C 1.563 177.469 175.900 0.010 0.000 1.137 128 Y CA 1.432 59.540 58.100 0.014 0.000 1.181 128 Y CB 0.294 38.757 38.460 0.006 0.000 0.989 128 Y HN 0.566 nan 8.280 nan 0.000 0.527 129 S N -0.208 115.534 115.700 0.070 0.000 2.671 129 S HA 0.206 4.676 4.470 0.000 0.000 0.272 129 S C 1.086 175.638 174.600 -0.080 0.000 1.174 129 S CA -0.290 57.929 58.200 0.030 0.000 1.004 129 S CB 1.038 64.279 63.200 0.069 0.000 1.077 129 S HN 0.420 nan 8.310 nan 0.000 0.553 130 R N 0.080 120.499 120.500 -0.135 0.000 2.290 130 R HA 0.220 4.560 4.340 0.000 0.000 0.197 130 R C -2.244 173.779 176.300 -0.462 0.000 0.913 130 R CA -0.321 55.585 56.100 -0.325 0.000 1.040 130 R CB -1.349 28.795 30.300 -0.261 0.000 0.992 130 R HN 0.340 nan 8.270 nan 0.000 0.500 131 P HA 0.185 nan 4.420 nan 0.000 0.285 131 P C -2.392 174.885 177.300 -0.039 0.000 1.259 131 P CA -1.300 61.722 63.100 -0.130 0.000 0.794 131 P CB 1.752 33.437 31.700 -0.026 0.000 0.940 132 P HA 0.091 nan 4.420 nan 0.000 0.300 132 P C 0.929 178.179 177.300 -0.084 0.000 1.397 132 P CA -0.050 63.008 63.100 -0.070 0.000 1.127 132 P CB 0.104 31.808 31.700 0.006 0.000 1.572 133 Y N 0.124 120.417 120.300 -0.011 0.000 2.145 133 Y HA 0.346 4.897 4.550 0.000 0.000 0.286 133 Y C 1.123 177.013 175.900 -0.017 0.000 1.145 133 Y CA 0.713 58.805 58.100 -0.014 0.000 1.148 133 Y CB -1.475 36.974 38.460 -0.017 0.000 0.981 133 Y HN 0.056 nan 8.280 nan 0.000 0.507 134 G N -0.633 107.896 108.800 -0.451 0.000 2.949 134 G HA2 0.422 4.382 3.960 0.000 0.000 0.658 134 G HA3 0.422 4.382 3.960 0.000 0.000 0.658 134 G C -0.249 174.577 174.900 -0.123 0.000 1.194 134 G CA -0.392 44.579 45.100 -0.215 0.000 1.204 134 G HN 1.024 nan 8.290 nan 0.000 0.524 135 G N 1.795 110.482 108.800 -0.188 0.000 3.454 135 G HA2 0.757 4.717 3.960 0.000 0.000 0.162 135 G HA3 0.757 4.717 3.960 0.000 0.000 0.162 135 G C -2.650 172.201 174.900 -0.082 0.000 1.223 135 G CA 0.177 45.273 45.100 -0.005 0.000 1.394 135 G HN 0.705 nan 8.290 nan 0.000 0.709 136 P HA 0.533 nan 4.420 nan 0.000 0.268 136 P C -0.473 176.709 177.300 -0.197 0.000 1.204 136 P CA 0.501 63.477 63.100 -0.208 0.000 0.768 136 P CB 0.811 32.324 31.700 -0.312 0.000 0.842 137 R N 0.392 120.809 120.500 -0.138 0.000 4.969 137 R HA 0.340 4.680 4.340 0.000 0.000 0.252 137 R C -1.768 174.537 176.300 0.008 0.000 0.937 137 R CA -0.874 55.204 56.100 -0.036 0.000 1.204 137 R CB 0.288 30.553 30.300 -0.059 0.000 1.269 137 R HN 0.135 nan 8.270 nan 0.000 0.655 138 R N 1.689 122.216 120.500 0.045 0.000 2.621 138 R HA 0.455 4.795 4.340 0.000 0.000 0.292 138 R C -0.794 175.517 176.300 0.019 0.000 0.969 138 R CA -0.895 55.228 56.100 0.038 0.000 0.887 138 R CB 1.814 32.153 30.300 0.064 0.000 1.180 138 R HN 0.769 nan 8.270 nan 0.000 0.450 139 D N 1.086 121.492 120.400 0.009 0.000 2.733 139 D HA 0.417 5.057 4.640 0.000 0.000 0.239 139 D C -0.337 175.965 176.300 0.003 0.000 1.225 139 D CA -0.189 53.813 54.000 0.004 0.000 1.168 139 D CB 1.103 41.901 40.800 -0.003 0.000 1.110 139 D HN 0.196 nan 8.370 nan 0.000 0.440 140 R N 0.006 120.506 120.500 0.001 0.000 3.964 140 R HA 0.243 4.583 4.340 0.000 0.000 0.244 140 R C -2.001 174.297 176.300 -0.003 0.000 1.004 140 R CA -0.303 55.797 56.100 -0.000 0.000 1.148 140 R CB 0.291 30.590 30.300 -0.000 0.000 1.234 140 R HN 0.241 nan 8.270 nan 0.000 0.567 141 V N 0.000 119.912 119.914 -0.003 0.000 2.409 141 V HA 0.000 4.120 4.120 0.000 0.000 0.244 141 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 141 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556