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 3fhz_1_A DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEDGS PVRGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.582 177.584 -0.003 0.000 1.274 16 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 17 N N 0.512 119.210 118.700 -0.004 0.000 2.381 17 N HA -0.132 4.609 4.740 0.003 0.000 0.182 17 N C 1.580 177.086 175.510 -0.006 0.000 1.025 17 N CA 1.605 54.652 53.050 -0.005 0.000 0.888 17 N CB -0.201 38.283 38.487 -0.005 0.000 0.965 17 N HN 0.392 nan 8.380 nan 0.000 0.438 18 R N 0.084 120.581 120.500 -0.006 0.000 2.200 18 R HA -0.027 4.315 4.340 0.003 0.000 0.234 18 R C 1.183 177.478 176.300 -0.007 0.000 1.127 18 R CA 1.269 57.365 56.100 -0.007 0.000 0.989 18 R CB -0.421 29.875 30.300 -0.007 0.000 0.869 18 R HN 0.399 nan 8.270 nan 0.000 0.459 19 A N -0.973 121.844 122.820 -0.006 0.000 2.095 19 A HA 0.158 4.480 4.320 0.003 0.000 0.212 19 A C 2.064 179.645 177.584 -0.005 0.000 1.162 19 A CA 0.749 52.783 52.037 -0.005 0.000 0.753 19 A CB -0.110 18.888 19.000 -0.003 0.000 0.840 19 A HN 0.425 nan 8.150 nan 0.000 0.468 20 G N -0.399 108.398 108.800 -0.005 0.000 2.511 20 G HA2 -0.112 3.850 3.960 0.003 0.000 0.217 20 G HA3 -0.112 3.850 3.960 0.003 0.000 0.217 20 G C 1.607 176.503 174.900 -0.007 0.000 1.133 20 G CA 0.722 45.819 45.100 -0.005 0.000 0.792 20 G HN 0.505 nan 8.290 nan 0.000 0.539 21 R N 0.214 120.709 120.500 -0.009 0.000 2.075 21 R HA -0.037 4.305 4.340 0.003 0.000 0.232 21 R C 2.531 178.823 176.300 -0.013 0.000 1.126 21 R CA 1.396 57.489 56.100 -0.011 0.000 0.963 21 R CB -0.272 30.020 30.300 -0.014 0.000 0.858 21 R HN 0.386 nan 8.270 nan 0.000 0.435 22 Q N -0.249 119.544 119.800 -0.012 0.000 2.170 22 Q HA -0.108 4.233 4.340 0.003 0.000 0.203 22 Q C 2.050 178.044 176.000 -0.008 0.000 0.976 22 Q CA 1.462 57.257 55.803 -0.012 0.000 0.858 22 Q CB -0.083 28.650 28.738 -0.010 0.000 0.907 22 Q HN 0.426 nan 8.270 nan 0.000 0.433 23 A N 0.915 123.731 122.820 -0.006 0.000 2.015 23 A HA -0.151 4.171 4.320 0.003 0.000 0.219 23 A C 2.039 179.620 177.584 -0.004 0.000 1.163 23 A CA 1.247 53.282 52.037 -0.004 0.000 0.646 23 A CB -0.198 18.801 19.000 -0.003 0.000 0.806 23 A HN 0.061 nan 8.150 nan 0.000 0.448 24 R N -0.310 120.186 120.500 -0.007 0.000 2.210 24 R HA 0.263 4.605 4.340 0.003 0.000 0.203 24 R C 1.629 177.924 176.300 -0.009 0.000 1.010 24 R CA 0.682 56.777 56.100 -0.007 0.000 1.008 24 R CB -0.507 29.788 30.300 -0.008 0.000 0.923 24 R HN 0.570 nan 8.270 nan 0.000 0.469 25 I N -0.498 120.065 120.570 -0.013 0.000 2.233 25 I HA -0.229 3.943 4.170 0.003 0.000 0.243 25 I C 1.701 177.813 176.117 -0.008 0.000 1.093 25 I CA 0.913 62.203 61.300 -0.018 0.000 1.380 25 I CB -0.143 37.841 38.000 -0.028 0.000 1.067 25 I HN -0.061 nan 8.210 nan 0.000 0.413 26 V N 1.332 121.245 119.914 -0.003 0.000 2.282 26 V HA -0.363 3.759 4.120 0.003 0.000 0.249 26 V C 2.716 178.814 176.094 0.007 0.000 1.057 26 V CA 2.206 64.509 62.300 0.005 0.000 1.032 26 V CB -1.181 30.645 31.823 0.005 0.000 0.645 26 V HN 0.518 nan 8.190 nan 0.000 0.447 27 A N -0.226 122.596 122.820 0.003 0.000 1.898 27 A HA -0.147 4.174 4.320 0.003 0.000 0.216 27 A C 2.191 179.778 177.584 0.005 0.000 1.181 27 A CA 1.863 53.902 52.037 0.004 0.000 0.620 27 A CB -0.538 18.463 19.000 0.002 0.000 0.819 27 A HN 0.502 nan 8.150 nan 0.000 0.442 28 I N -0.157 120.414 120.570 0.002 0.000 2.151 28 I HA -0.302 3.869 4.170 0.003 0.000 0.243 28 I C 2.391 178.515 176.117 0.011 0.000 1.080 28 I CA 1.351 62.653 61.300 0.003 0.000 1.339 28 I CB -0.415 37.583 38.000 -0.004 0.000 1.039 28 I HN 0.312 nan 8.210 nan 0.000 0.409 29 L N 0.414 121.647 121.223 0.016 0.000 2.046 29 L HA -0.164 4.177 4.340 0.003 0.000 0.208 29 L C 2.433 179.321 176.870 0.030 0.000 1.077 29 L CA 1.568 56.427 54.840 0.032 0.000 0.747 29 L CB -0.673 41.412 42.059 0.044 0.000 0.896 29 L HN 0.355 nan 8.230 nan 0.000 0.432 30 S N -1.429 114.284 115.700 0.021 0.000 2.803 30 S HA 0.006 4.478 4.470 0.003 0.000 0.226 30 S C 0.920 175.528 174.600 0.014 0.000 0.962 30 S CA 0.361 58.571 58.200 0.018 0.000 0.968 30 S CB -0.253 62.955 63.200 0.014 0.000 0.786 30 S HN 0.488 nan 8.310 nan 0.000 0.527 31 S N -1.459 114.250 115.700 0.015 0.000 2.967 31 S HA 0.662 5.134 4.470 0.003 0.000 0.236 31 S C -0.267 174.341 174.600 0.014 0.000 0.804 31 S CA -0.165 58.042 58.200 0.012 0.000 1.223 31 S CB -0.094 63.111 63.200 0.009 0.000 1.268 31 S HN 1.052 nan 8.310 nan 0.000 0.573 32 A N 1.109 123.940 122.820 0.019 0.000 2.540 32 A HA 0.649 4.970 4.320 0.003 0.000 0.297 32 A C -0.895 176.708 177.584 0.031 0.000 1.056 32 A CA -0.584 51.465 52.037 0.021 0.000 0.700 32 A CB 1.096 20.107 19.000 0.019 0.000 1.280 32 A HN 0.234 nan 8.150 nan 0.000 0.398 33 Q N 1.757 121.574 119.800 0.029 0.000 2.815 33 Q HA 0.233 4.574 4.340 0.003 0.000 0.235 33 Q C -0.446 175.585 176.000 0.052 0.000 1.354 33 Q CA -0.130 55.694 55.803 0.036 0.000 0.953 33 Q CB 0.241 28.993 28.738 0.024 0.000 1.613 33 Q HN 0.507 nan 8.270 nan 0.000 0.572 34 V N 3.326 123.288 119.914 0.079 0.000 2.403 34 V HA -0.023 4.099 4.120 0.003 0.000 0.265 34 V C 1.477 177.674 176.094 0.172 0.000 1.034 34 V CA 0.309 62.675 62.300 0.110 0.000 1.036 34 V CB 0.301 32.192 31.823 0.113 0.000 1.032 34 V HN 0.673 nan 8.190 nan 0.000 0.478 35 R N 2.648 123.221 120.500 0.121 0.000 2.061 35 R HA -0.002 4.339 4.340 0.003 0.000 0.230 35 R C 0.963 177.383 176.300 0.199 0.000 1.140 35 R CA 1.509 57.678 56.100 0.113 0.000 0.940 35 R CB 0.087 30.426 30.300 0.065 0.000 0.839 35 R HN 0.785 nan 8.270 nan 0.000 0.429 36 S N -1.555 114.255 115.700 0.182 0.000 2.697 36 S HA 0.237 4.709 4.470 0.003 0.000 0.289 36 S C 0.509 175.152 174.600 0.072 0.000 1.149 36 S CA -0.953 57.368 58.200 0.203 0.000 0.850 36 S CB 2.085 65.351 63.200 0.110 0.000 1.151 36 S HN 0.078 nan 8.310 nan 0.000 0.491 37 Q N 0.344 120.149 119.800 0.009 0.000 2.172 37 Q HA -0.038 4.304 4.340 0.003 0.000 0.200 37 Q C 1.360 177.325 176.000 -0.058 0.000 0.964 37 Q CA 1.091 56.828 55.803 -0.109 0.000 0.855 37 Q CB -0.288 28.389 28.738 -0.103 0.000 0.918 37 Q HN 0.587 nan 8.270 nan 0.000 0.444 38 N N 1.401 120.091 118.700 -0.016 0.000 2.043 38 N HA -0.179 4.563 4.740 0.003 0.000 0.193 38 N C 1.291 176.793 175.510 -0.012 0.000 1.037 38 N CA 1.337 54.380 53.050 -0.011 0.000 0.851 38 N CB -0.191 38.298 38.487 0.004 0.000 1.027 38 N HN 0.378 nan 8.380 nan 0.000 0.422 39 E N 0.085 120.283 120.200 -0.002 0.000 2.409 39 E HA -0.098 4.254 4.350 0.003 0.000 0.198 39 E C 1.451 178.042 176.600 -0.014 0.000 1.024 39 E CA 0.145 56.545 56.400 0.000 0.000 0.861 39 E CB 0.025 29.735 29.700 0.017 0.000 0.788 39 E HN 0.146 nan 8.360 nan 0.000 0.521 40 L N 0.202 121.402 121.223 -0.038 0.000 2.307 40 L HA 0.152 4.494 4.340 0.003 0.000 0.211 40 L C 2.048 178.889 176.870 -0.049 0.000 1.099 40 L CA 1.082 55.887 54.840 -0.059 0.000 0.816 40 L CB -0.238 41.747 42.059 -0.123 0.000 0.952 40 L HN -0.014 nan 8.230 nan 0.000 0.455 41 A N -0.367 122.428 122.820 -0.042 0.000 1.930 41 A HA 0.012 4.333 4.320 0.003 0.000 0.217 41 A C 2.414 179.986 177.584 -0.021 0.000 1.175 41 A CA 1.450 53.468 52.037 -0.032 0.000 0.627 41 A CB -0.872 18.112 19.000 -0.027 0.000 0.815 41 A HN 0.496 nan 8.150 nan 0.000 0.443 42 A N -0.011 122.799 122.820 -0.017 0.000 1.855 42 A HA -0.008 4.314 4.320 0.003 0.000 0.215 42 A C 2.084 179.662 177.584 -0.010 0.000 1.191 42 A CA 1.376 53.406 52.037 -0.011 0.000 0.613 42 A CB -0.684 18.312 19.000 -0.006 0.000 0.829 42 A HN 0.446 nan 8.150 nan 0.000 0.442 43 L N -0.661 120.555 121.223 -0.012 0.000 2.261 43 L HA -0.186 4.156 4.340 0.003 0.000 0.216 43 L C 2.373 179.235 176.870 -0.012 0.000 1.114 43 L CA 0.839 55.673 54.840 -0.010 0.000 0.777 43 L CB -0.456 41.596 42.059 -0.010 0.000 0.910 43 L HN 0.393 nan 8.230 nan 0.000 0.440 44 L N -1.287 119.926 121.223 -0.017 0.000 2.168 44 L HA 0.003 4.344 4.340 0.003 0.000 0.203 44 L C 2.840 179.702 176.870 -0.013 0.000 1.078 44 L CA 0.690 55.520 54.840 -0.017 0.000 0.780 44 L CB -0.597 41.448 42.059 -0.023 0.000 0.939 44 L HN 0.144 nan 8.230 nan 0.000 0.451 45 A N 0.730 123.543 122.820 -0.013 0.000 1.849 45 A HA -0.255 4.066 4.320 0.003 0.000 0.217 45 A C 2.317 179.897 177.584 -0.007 0.000 1.202 45 A CA 2.075 54.106 52.037 -0.010 0.000 0.629 45 A CB -1.008 17.987 19.000 -0.009 0.000 0.834 45 A HN 0.373 nan 8.150 nan 0.000 0.447 46 A N -1.234 121.582 122.820 -0.006 0.000 2.248 46 A HA 0.000 4.322 4.320 0.003 0.000 0.210 46 A C 1.683 179.264 177.584 -0.005 0.000 1.174 46 A CA 1.430 53.464 52.037 -0.005 0.000 0.750 46 A CB -0.450 18.548 19.000 -0.004 0.000 0.780 46 A HN 0.699 nan 8.150 nan 0.000 0.478 47 E N -2.040 118.156 120.200 -0.006 0.000 2.498 47 E HA 0.325 4.677 4.350 0.003 0.000 0.203 47 E C 1.218 177.815 176.600 -0.006 0.000 1.013 47 E CA 0.535 56.932 56.400 -0.006 0.000 0.927 47 E CB 0.162 29.858 29.700 -0.007 0.000 1.012 47 E HN 0.566 nan 8.360 nan 0.000 0.482 48 G N 1.140 109.936 108.800 -0.006 0.000 2.784 48 G HA2 -0.203 3.758 3.960 0.003 0.000 0.204 48 G HA3 -0.203 3.758 3.960 0.003 0.000 0.204 48 G C 0.119 175.014 174.900 -0.007 0.000 1.300 48 G CA -0.026 45.070 45.100 -0.006 0.000 0.863 48 G HN 0.151 nan 8.290 nan 0.000 0.541 49 I N 2.325 122.889 120.570 -0.009 0.000 2.556 49 I HA 0.498 4.670 4.170 0.003 0.000 0.284 49 I C 0.257 176.367 176.117 -0.012 0.000 1.114 49 I CA 0.034 61.328 61.300 -0.010 0.000 1.418 49 I CB 1.070 39.063 38.000 -0.012 0.000 1.394 49 I HN 0.336 nan 8.210 nan 0.000 0.552 50 E N 6.695 126.888 120.200 -0.012 0.000 2.246 50 E HA 0.614 4.965 4.350 0.003 0.000 0.266 50 E C -1.385 175.207 176.600 -0.014 0.000 0.880 50 E CA -0.380 56.012 56.400 -0.012 0.000 0.762 50 E CB 2.407 32.102 29.700 -0.010 0.000 1.180 50 E HN 0.487 nan 8.360 nan 0.000 0.416 51 V N 0.336 120.240 119.914 -0.017 0.000 3.103 51 V HA 0.730 4.851 4.120 0.003 0.000 0.311 51 V C -0.143 175.939 176.094 -0.019 0.000 1.322 51 V CA -0.704 61.585 62.300 -0.018 0.000 1.063 51 V CB 1.265 33.075 31.823 -0.022 0.000 1.090 51 V HN 0.706 nan 8.190 nan 0.000 0.462 52 T N -2.344 112.199 114.554 -0.019 0.000 2.932 52 T HA 0.367 4.719 4.350 0.003 0.000 0.289 52 T C 0.747 175.433 174.700 -0.024 0.000 1.039 52 T CA 0.073 62.163 62.100 -0.018 0.000 1.024 52 T CB 1.850 70.711 68.868 -0.013 0.000 1.090 52 T HN 0.981 nan 8.240 nan 0.000 0.496 53 Q N 1.172 120.958 119.800 -0.022 0.000 2.096 53 Q HA -0.252 4.090 4.340 0.003 0.000 0.208 53 Q C 2.258 178.243 176.000 -0.026 0.000 0.993 53 Q CA 2.627 58.414 55.803 -0.027 0.000 0.862 53 Q CB -1.069 27.659 28.738 -0.017 0.000 0.915 53 Q HN 0.948 nan 8.270 nan 0.000 0.416 54 A N 0.395 123.205 122.820 -0.016 0.000 1.892 54 A HA -0.244 4.077 4.320 0.003 0.000 0.218 54 A C 2.324 179.898 177.584 -0.016 0.000 1.188 54 A CA 3.089 55.119 52.037 -0.012 0.000 0.631 54 A CB -1.302 17.694 19.000 -0.008 0.000 0.822 54 A HN 0.738 nan 8.150 nan 0.000 0.447 55 T N -2.212 112.330 114.554 -0.020 0.000 2.942 55 T HA 0.051 4.403 4.350 0.003 0.000 0.265 55 T C 1.850 176.532 174.700 -0.031 0.000 1.062 55 T CA 1.146 63.233 62.100 -0.021 0.000 1.139 55 T CB -0.493 68.364 68.868 -0.019 0.000 0.883 55 T HN 0.290 nan 8.240 nan 0.000 0.468 56 L N 1.406 122.602 121.223 -0.045 0.000 2.046 56 L HA -0.090 4.252 4.340 0.003 0.000 0.208 56 L C 3.199 180.025 176.870 -0.075 0.000 1.077 56 L CA 1.502 56.300 54.840 -0.070 0.000 0.747 56 L CB -0.821 41.180 42.059 -0.096 0.000 0.896 56 L HN 0.404 nan 8.230 nan 0.000 0.432 57 S N -0.068 115.597 115.700 -0.057 0.000 2.402 57 S HA -0.235 4.236 4.470 0.003 0.000 0.233 57 S C 2.068 176.658 174.600 -0.016 0.000 1.030 57 S CA 1.511 59.692 58.200 -0.032 0.000 1.003 57 S CB -0.097 63.098 63.200 -0.008 0.000 0.813 57 S HN 0.375 nan 8.310 nan 0.000 0.477 58 R N 0.208 120.698 120.500 -0.018 0.000 2.093 58 R HA 0.058 4.399 4.340 0.003 0.000 0.224 58 R C 1.974 178.267 176.300 -0.011 0.000 1.101 58 R CA 1.547 57.642 56.100 -0.009 0.000 0.979 58 R CB -0.380 29.914 30.300 -0.009 0.000 0.877 58 R HN 0.415 nan 8.270 nan 0.000 0.441 59 D N 0.842 121.228 120.400 -0.023 0.000 2.078 59 D HA -0.132 4.509 4.640 0.003 0.000 0.193 59 D C 1.848 178.138 176.300 -0.017 0.000 0.990 59 D CA 1.130 55.116 54.000 -0.023 0.000 0.827 59 D CB -0.206 40.573 40.800 -0.034 0.000 0.975 59 D HN 0.056 nan 8.370 nan 0.000 0.451 60 L N 0.515 121.719 121.223 -0.032 0.000 2.043 60 L HA -0.235 4.107 4.340 0.003 0.000 0.212 60 L C 2.406 179.293 176.870 0.028 0.000 1.075 60 L CA 1.277 56.112 54.840 -0.007 0.000 0.752 60 L CB -0.619 41.419 42.059 -0.035 0.000 0.891 60 L HN 0.043 nan 8.230 nan 0.000 0.432 61 E N 1.490 121.703 120.200 0.022 0.000 2.048 61 E HA -0.305 4.047 4.350 0.003 0.000 0.202 61 E C 1.930 178.543 176.600 0.022 0.000 1.021 61 E CA 2.253 58.669 56.400 0.027 0.000 0.825 61 E CB -0.188 29.523 29.700 0.018 0.000 0.756 61 E HN 0.681 nan 8.360 nan 0.000 0.454 62 E N -0.576 119.632 120.200 0.013 0.000 2.478 62 E HA -0.067 4.284 4.350 0.003 0.000 0.194 62 E C 1.725 178.332 176.600 0.011 0.000 1.045 62 E CA 0.249 56.656 56.400 0.011 0.000 0.868 62 E CB -0.071 29.632 29.700 0.006 0.000 0.885 62 E HN 0.299 nan 8.360 nan 0.000 0.505 63 L N 0.570 121.801 121.223 0.013 0.000 2.558 63 L HA 0.300 4.642 4.340 0.003 0.000 0.225 63 L C 1.511 178.395 176.870 0.023 0.000 1.128 63 L CA 1.522 56.371 54.840 0.014 0.000 0.868 63 L CB 0.072 42.137 42.059 0.010 0.000 1.006 63 L HN 0.409 nan 8.230 nan 0.000 0.454 64 G N -1.274 107.542 108.800 0.028 0.000 2.234 64 G HA2 -0.309 3.653 3.960 0.003 0.000 0.260 64 G HA3 -0.309 3.653 3.960 0.003 0.000 0.260 64 G C 0.748 175.675 174.900 0.045 0.000 0.987 64 G CA 0.383 45.501 45.100 0.031 0.000 0.625 64 G HN 0.833 nan 8.290 nan 0.000 0.532 65 A N -0.357 122.500 122.820 0.061 0.000 2.547 65 A HA 0.602 4.924 4.320 0.003 0.000 0.233 65 A C 0.863 178.520 177.584 0.121 0.000 1.067 65 A CA 1.168 53.264 52.037 0.099 0.000 0.763 65 A CB 0.355 19.433 19.000 0.129 0.000 1.007 65 A HN 2.066 nan 8.150 nan 0.000 0.506 66 V N -0.980 118.995 119.914 0.102 0.000 3.181 66 V HA 0.673 4.795 4.120 0.003 0.000 0.308 66 V C -0.315 175.718 176.094 -0.102 0.000 1.214 66 V CA -1.102 61.215 62.300 0.029 0.000 1.053 66 V CB 1.914 33.735 31.823 -0.003 0.000 1.069 66 V HN 0.833 nan 8.190 nan 0.000 0.441 67 K N 1.840 122.088 120.400 -0.254 0.000 2.290 67 K HA 0.583 4.904 4.320 0.003 0.000 0.250 67 K C -0.832 175.635 176.600 -0.221 0.000 1.092 67 K CA -0.443 55.578 56.287 -0.443 0.000 1.006 67 K CB 0.179 32.295 32.500 -0.639 0.000 1.549 67 K HN 0.694 nan 8.250 nan 0.000 0.436 68 L N 3.757 124.892 121.223 -0.146 0.000 2.439 68 L HA 0.525 4.867 4.340 0.003 0.000 0.259 68 L C 0.388 177.212 176.870 -0.078 0.000 1.129 68 L CA -0.607 54.182 54.840 -0.085 0.000 0.803 68 L CB 0.944 42.973 42.059 -0.049 0.000 1.161 68 L HN 0.607 nan 8.230 nan 0.000 0.462 69 R N -0.092 120.376 120.500 -0.053 0.000 2.692 69 R HA 0.550 4.891 4.340 0.003 0.000 0.269 69 R C -0.459 175.824 176.300 -0.028 0.000 1.030 69 R CA -0.749 55.326 56.100 -0.042 0.000 0.882 69 R CB 0.848 31.119 30.300 -0.047 0.000 1.250 69 R HN 0.593 nan 8.270 nan 0.000 0.465 70 G N -0.019 108.768 108.800 -0.022 0.000 2.631 70 G HA2 0.309 4.271 3.960 0.003 0.000 0.271 70 G HA3 0.309 4.271 3.960 0.003 0.000 0.271 70 G C 0.859 175.750 174.900 -0.015 0.000 1.302 70 G CA -0.159 44.932 45.100 -0.016 0.000 1.002 70 G HN 0.751 nan 8.290 nan 0.000 0.519 71 A N -1.411 121.402 122.820 -0.012 0.000 1.968 71 A HA 0.100 4.422 4.320 0.003 0.000 0.217 71 A C 1.533 179.111 177.584 -0.010 0.000 1.169 71 A CA 1.989 54.020 52.037 -0.010 0.000 0.638 71 A CB 0.027 19.023 19.000 -0.008 0.000 0.812 71 A HN 0.446 nan 8.150 nan 0.000 0.446 72 D N -1.842 118.552 120.400 -0.010 0.000 2.740 72 D HA 0.249 4.891 4.640 0.003 0.000 0.301 72 D C 0.734 177.028 176.300 -0.010 0.000 1.408 72 D CA 0.477 54.472 54.000 -0.009 0.000 0.808 72 D CB -0.025 40.771 40.800 -0.007 0.000 1.128 72 D HN 0.177 nan 8.370 nan 0.000 0.465 73 G N -0.178 108.614 108.800 -0.013 0.000 3.496 73 G HA2 0.457 4.418 3.960 0.003 0.000 0.273 73 G HA3 0.457 4.418 3.960 0.003 0.000 0.273 73 G C 1.093 175.984 174.900 -0.015 0.000 1.279 73 G CA 0.171 45.263 45.100 -0.013 0.000 1.041 73 G HN 0.446 nan 8.290 nan 0.000 0.539 74 G N 0.645 109.437 108.800 -0.014 0.000 2.611 74 G HA2 -0.409 3.552 3.960 0.003 0.000 0.301 74 G HA3 -0.409 3.552 3.960 0.003 0.000 0.301 74 G C 1.324 176.212 174.900 -0.020 0.000 1.233 74 G CA 0.905 45.997 45.100 -0.013 0.000 0.993 74 G HN 0.397 nan 8.290 nan 0.000 0.553 75 T N 1.213 115.755 114.554 -0.019 0.000 2.614 75 T HA 0.355 4.707 4.350 0.003 0.000 0.263 75 T C 1.493 176.162 174.700 -0.051 0.000 1.055 75 T CA 2.945 65.029 62.100 -0.026 0.000 1.162 75 T CB -0.951 67.909 68.868 -0.013 0.000 0.863 75 T HN 2.502 nan 8.240 nan 0.000 0.414 76 G N -0.214 108.554 108.800 -0.052 0.000 2.355 76 G HA2 0.290 4.251 3.960 0.003 0.000 0.619 76 G HA3 0.290 4.251 3.960 0.003 0.000 0.619 76 G C -2.038 172.808 174.900 -0.091 0.000 1.337 76 G CA -1.036 44.013 45.100 -0.084 0.000 0.993 76 G HN 0.290 nan 8.290 nan 0.000 0.599 77 I N -0.298 120.204 120.570 -0.113 0.000 2.686 77 I HA 0.512 4.684 4.170 0.003 0.000 0.295 77 I C -0.756 175.294 176.117 -0.112 0.000 1.114 77 I CA -0.775 60.489 61.300 -0.060 0.000 1.038 77 I CB 2.079 40.079 38.000 0.000 0.000 1.238 77 I HN 0.540 nan 8.210 nan 0.000 0.420 78 Y N 5.167 125.468 120.300 0.001 0.000 2.402 78 Y HA 0.534 5.085 4.550 0.003 0.000 0.333 78 Y C 0.250 176.151 175.900 0.001 0.000 1.076 78 Y CA -0.158 57.942 58.100 0.001 0.000 1.299 78 Y CB 0.866 39.327 38.460 0.001 0.000 1.197 78 Y HN 0.311 nan 8.280 nan 0.000 0.517 79 V N 0.728 120.715 119.914 0.122 0.000 3.087 79 V HA 0.607 4.729 4.120 0.003 0.000 0.306 79 V C -0.965 175.167 176.094 0.064 0.000 1.187 79 V CA -1.271 61.075 62.300 0.075 0.000 0.999 79 V CB 1.459 33.303 31.823 0.036 0.000 1.049 79 V HN 0.306 nan 8.190 nan 0.000 0.431 80 V N 3.411 123.354 119.914 0.048 0.000 2.408 80 V HA 0.366 4.488 4.120 0.003 0.000 0.267 80 V C -1.906 174.203 176.094 0.025 0.000 1.047 80 V CA -1.158 61.164 62.300 0.038 0.000 0.937 80 V CB 0.736 32.577 31.823 0.030 0.000 0.999 80 V HN 0.938 nan 8.190 nan 0.000 0.472 81 P HA 0.059 nan 4.420 nan 0.000 0.262 81 P C 0.490 177.798 177.300 0.013 0.000 1.182 81 P CA 0.306 63.415 63.100 0.015 0.000 0.761 81 P CB 1.035 32.744 31.700 0.015 0.000 0.795 82 E N 2.144 122.350 120.200 0.010 0.000 2.226 82 E HA -0.129 4.223 4.350 0.003 0.000 0.238 82 E C 1.309 177.913 176.600 0.007 0.000 0.859 82 E CA 0.360 56.765 56.400 0.008 0.000 1.114 82 E CB -0.106 29.598 29.700 0.007 0.000 1.184 82 E HN 0.545 nan 8.360 nan 0.000 0.517 83 D N -0.426 119.977 120.400 0.006 0.000 2.108 83 D HA -0.119 4.523 4.640 0.003 0.000 0.190 83 D C 1.248 177.552 176.300 0.006 0.000 0.995 83 D CA 2.085 56.088 54.000 0.005 0.000 0.834 83 D CB -0.440 40.363 40.800 0.004 0.000 0.967 83 D HN 0.377 nan 8.370 nan 0.000 0.446 84 G N -0.424 108.380 108.800 0.006 0.000 3.394 84 G HA2 0.177 4.138 3.960 0.003 0.000 0.153 84 G HA3 0.177 4.138 3.960 0.003 0.000 0.153 84 G C -0.722 174.182 174.900 0.007 0.000 1.355 84 G CA 0.305 45.409 45.100 0.007 0.000 1.281 84 G HN 0.390 nan 8.290 nan 0.000 0.738 85 S N 1.886 117.590 115.700 0.006 0.000 2.499 85 S HA 0.490 4.962 4.470 0.003 0.000 0.275 85 S C -1.014 173.588 174.600 0.004 0.000 1.257 85 S CA -0.921 57.283 58.200 0.006 0.000 1.050 85 S CB 1.440 64.644 63.200 0.006 0.000 0.937 85 S HN 0.152 nan 8.310 nan 0.000 0.490 86 P HA 0.028 nan 4.420 nan 0.000 0.217 86 P C -0.256 177.043 177.300 -0.001 0.000 1.151 86 P CA 0.612 63.712 63.100 0.001 0.000 0.828 86 P CB -0.051 31.649 31.700 -0.001 0.000 0.788 87 V N -2.373 117.541 119.914 -0.001 0.000 2.638 87 V HA 0.548 4.669 4.120 0.003 0.000 0.306 87 V C -0.477 175.618 176.094 0.002 0.000 1.052 87 V CA -1.371 60.929 62.300 -0.001 0.000 0.885 87 V CB 2.174 33.994 31.823 -0.005 0.000 0.999 87 V HN 0.020 nan 8.190 nan 0.000 0.424 88 R N 3.192 123.694 120.500 0.004 0.000 2.278 88 R HA 0.706 5.048 4.340 0.003 0.000 0.322 88 R C 0.299 176.604 176.300 0.010 0.000 1.058 88 R CA -0.127 55.978 56.100 0.008 0.000 0.991 88 R CB 1.015 31.322 30.300 0.011 0.000 1.140 88 R HN 0.986 nan 8.270 nan 0.000 0.518 89 G N 1.794 110.599 108.800 0.009 0.000 2.588 89 G HA2 0.234 4.195 3.960 0.003 0.000 0.278 89 G HA3 0.234 4.195 3.960 0.003 0.000 0.278 89 G C -0.106 174.802 174.900 0.014 0.000 1.307 89 G CA -0.854 44.251 45.100 0.009 0.000 1.016 89 G HN 0.358 nan 8.290 nan 0.000 0.503 90 V N 0.091 120.013 119.914 0.014 0.000 2.953 90 V HA 0.055 4.177 4.120 0.003 0.000 0.304 90 V C 1.443 177.548 176.094 0.019 0.000 1.138 90 V CA 0.275 62.586 62.300 0.018 0.000 1.266 90 V CB 1.050 32.882 31.823 0.015 0.000 0.923 90 V HN 0.813 nan 8.190 nan 0.000 0.505 91 S N 2.785 118.499 115.700 0.024 0.000 2.641 91 S HA 0.331 4.803 4.470 0.003 0.000 0.251 91 S C 0.875 175.483 174.600 0.014 0.000 1.332 91 S CA 0.140 58.353 58.200 0.023 0.000 0.968 91 S CB 0.632 63.848 63.200 0.027 0.000 0.987 91 S HN 1.074 nan 8.310 nan 0.000 0.587 92 G N -0.331 108.475 108.800 0.010 0.000 2.735 92 G HA2 0.552 4.513 3.960 0.003 0.000 0.192 92 G HA3 0.552 4.513 3.960 0.003 0.000 0.192 92 G C 0.489 175.390 174.900 0.002 0.000 1.547 92 G CA 0.066 45.170 45.100 0.006 0.000 1.080 92 G HN 0.958 nan 8.290 nan 0.000 0.569 93 G N -2.014 106.787 108.800 0.001 0.000 3.392 93 G HA2 0.391 4.353 3.960 0.003 0.000 0.185 93 G HA3 0.391 4.353 3.960 0.003 0.000 0.185 93 G C 1.430 176.331 174.900 0.001 0.000 1.206 93 G CA 1.315 46.416 45.100 0.001 0.000 0.776 93 G HN 0.870 nan 8.290 nan 0.000 0.697 94 T N -0.014 114.543 114.554 0.003 0.000 2.732 94 T HA -0.122 4.230 4.350 0.003 0.000 0.261 94 T C 1.907 176.610 174.700 0.006 0.000 1.040 94 T CA 2.185 64.289 62.100 0.007 0.000 1.145 94 T CB -0.670 68.201 68.868 0.005 0.000 0.866 94 T HN 0.431 nan 8.240 nan 0.000 0.427 95 D N 1.914 122.317 120.400 0.004 0.000 2.182 95 D HA -0.235 4.407 4.640 0.003 0.000 0.201 95 D C 2.218 178.519 176.300 0.001 0.000 0.986 95 D CA 1.350 55.352 54.000 0.004 0.000 0.847 95 D CB -0.620 40.182 40.800 0.003 0.000 0.942 95 D HN 0.594 nan 8.370 nan 0.000 0.467 96 R N 0.259 120.757 120.500 -0.003 0.000 2.066 96 R HA -0.084 4.258 4.340 0.003 0.000 0.232 96 R C 2.578 178.862 176.300 -0.026 0.000 1.131 96 R CA 1.314 57.408 56.100 -0.011 0.000 0.955 96 R CB -0.449 29.843 30.300 -0.013 0.000 0.851 96 R HN 0.279 nan 8.270 nan 0.000 0.432 97 M N 0.580 120.164 119.600 -0.025 0.000 2.106 97 M HA -0.160 4.321 4.480 0.003 0.000 0.259 97 M C 2.126 178.419 176.300 -0.012 0.000 1.068 97 M CA 2.239 57.520 55.300 -0.032 0.000 1.100 97 M CB -0.289 32.311 32.600 -0.001 0.000 1.351 97 M HN 0.296 nan 8.290 nan 0.000 0.404 98 A N 0.947 123.773 122.820 0.010 0.000 1.917 98 A HA -0.249 4.073 4.320 0.003 0.000 0.219 98 A C 2.281 179.870 177.584 0.007 0.000 1.182 98 A CA 2.139 54.188 52.037 0.020 0.000 0.633 98 A CB -0.929 18.082 19.000 0.019 0.000 0.819 98 A HN 0.704 nan 8.150 nan 0.000 0.448 99 R N -0.491 120.008 120.500 -0.002 0.000 2.070 99 R HA -0.054 4.288 4.340 0.003 0.000 0.233 99 R C 2.123 178.417 176.300 -0.010 0.000 1.137 99 R CA 1.581 57.680 56.100 -0.002 0.000 0.945 99 R CB -0.433 29.868 30.300 0.001 0.000 0.845 99 R HN 0.522 nan 8.270 nan 0.000 0.430 100 L N 0.912 122.114 121.223 -0.036 0.000 2.042 100 L HA -0.230 4.112 4.340 0.003 0.000 0.210 100 L C 2.657 179.496 176.870 -0.051 0.000 1.076 100 L CA 1.165 55.969 54.840 -0.061 0.000 0.749 100 L CB -0.432 41.528 42.059 -0.166 0.000 0.893 100 L HN 0.358 nan 8.230 nan 0.000 0.432 101 L N -0.241 120.953 121.223 -0.048 0.000 2.013 101 L HA -0.197 4.144 4.340 0.003 0.000 0.212 101 L C 2.368 179.228 176.870 -0.017 0.000 1.073 101 L CA 1.909 56.726 54.840 -0.039 0.000 0.753 101 L CB -0.630 41.431 42.059 0.002 0.000 0.890 101 L HN 0.278 nan 8.230 nan 0.000 0.432 102 G N -1.498 107.302 108.800 -0.000 0.000 2.471 102 G HA2 -0.278 3.684 3.960 0.003 0.000 0.219 102 G HA3 -0.278 3.684 3.960 0.003 0.000 0.219 102 G C 1.424 176.326 174.900 0.004 0.000 1.125 102 G CA 0.743 45.847 45.100 0.006 0.000 0.775 102 G HN 0.558 nan 8.290 nan 0.000 0.548 103 E N -0.020 120.182 120.200 0.003 0.000 2.076 103 E HA -0.014 4.338 4.350 0.003 0.000 0.190 103 E C 1.154 177.761 176.600 0.012 0.000 0.979 103 E CA 0.672 57.080 56.400 0.012 0.000 0.807 103 E CB -0.006 29.707 29.700 0.023 0.000 0.761 103 E HN 0.374 nan 8.360 nan 0.000 0.454 104 L N 0.246 121.470 121.223 0.002 0.000 3.291 104 L HA 0.423 4.764 4.340 0.003 0.000 0.307 104 L C -0.764 176.093 176.870 -0.021 0.000 1.303 104 L CA -0.596 54.246 54.840 0.003 0.000 0.949 104 L CB 0.569 42.645 42.059 0.028 0.000 1.375 104 L HN -0.064 nan 8.230 nan 0.000 0.596 105 L N 0.080 121.287 121.223 -0.027 0.000 2.262 105 L HA 0.544 4.886 4.340 0.003 0.000 0.288 105 L C 0.844 177.699 176.870 -0.026 0.000 1.035 105 L CA 0.060 54.874 54.840 -0.044 0.000 0.820 105 L CB 1.627 43.655 42.059 -0.052 0.000 1.204 105 L HN 0.080 nan 8.230 nan 0.000 0.424 106 V N 2.613 122.510 119.914 -0.028 0.000 2.331 106 V HA 0.138 4.259 4.120 0.003 0.000 0.242 106 V C 0.849 176.935 176.094 -0.013 0.000 1.034 106 V CA 1.327 63.617 62.300 -0.016 0.000 1.027 106 V CB -0.178 31.636 31.823 -0.016 0.000 0.667 106 V HN 0.910 nan 8.190 nan 0.000 0.457 107 S N -0.761 114.928 115.700 -0.019 0.000 2.537 107 S HA 0.569 5.040 4.470 0.003 0.000 0.271 107 S C -0.670 173.924 174.600 -0.010 0.000 1.148 107 S CA -0.253 57.941 58.200 -0.009 0.000 0.868 107 S CB 2.102 65.298 63.200 -0.006 0.000 1.115 107 S HN 0.413 nan 8.310 nan 0.000 0.461 108 T N -0.157 114.404 114.554 0.011 0.000 2.885 108 T HA 0.847 5.199 4.350 0.003 0.000 0.285 108 T C -1.162 173.557 174.700 0.031 0.000 1.019 108 T CA -0.429 61.689 62.100 0.030 0.000 1.010 108 T CB 1.683 70.595 68.868 0.074 0.000 1.022 108 T HN 0.726 nan 8.240 nan 0.000 0.466 109 D N -0.294 120.128 120.400 0.036 0.000 2.692 109 D HA 0.434 5.076 4.640 0.003 0.000 0.303 109 D C -1.854 174.468 176.300 0.038 0.000 1.278 109 D CA -0.150 53.867 54.000 0.029 0.000 0.852 109 D CB 2.488 43.297 40.800 0.015 0.000 1.375 109 D HN 0.864 nan 8.370 nan 0.000 0.453 110 D N -1.329 119.087 120.400 0.028 0.000 2.639 110 D HA 0.483 5.124 4.640 0.003 0.000 0.271 110 D C -1.433 174.878 176.300 0.018 0.000 1.254 110 D CA -0.450 53.567 54.000 0.029 0.000 0.810 110 D CB 1.474 42.293 40.800 0.032 0.000 1.351 110 D HN 0.156 nan 8.370 nan 0.000 0.427 111 S N 0.014 115.723 115.700 0.017 0.000 2.325 111 S HA 0.535 5.006 4.470 0.003 0.000 0.228 111 S C 0.254 174.860 174.600 0.010 0.000 0.942 111 S CA 0.868 59.075 58.200 0.011 0.000 1.070 111 S CB -0.210 62.995 63.200 0.009 0.000 1.232 111 S HN 1.494 nan 8.310 nan 0.000 0.405 112 G N 5.141 113.946 108.800 0.008 0.000 2.509 112 G HA2 -0.311 3.650 3.960 0.003 0.000 0.259 112 G HA3 -0.311 3.650 3.960 0.003 0.000 0.259 112 G C 0.330 175.235 174.900 0.008 0.000 1.169 112 G CA 0.396 45.500 45.100 0.007 0.000 0.953 112 G HN 1.406 nan 8.290 nan 0.000 0.563 113 N N 1.082 119.787 118.700 0.008 0.000 2.501 113 N HA 0.176 4.917 4.740 0.003 0.000 0.195 113 N C 0.589 176.110 175.510 0.018 0.000 1.213 113 N CA 0.491 53.547 53.050 0.010 0.000 0.864 113 N CB -0.128 38.363 38.487 0.007 0.000 0.999 113 N HN 0.644 nan 8.380 nan 0.000 0.454 114 L N 0.467 121.703 121.223 0.021 0.000 2.307 114 L HA 0.666 5.008 4.340 0.003 0.000 0.284 114 L C -0.253 176.642 176.870 0.042 0.000 1.023 114 L CA -1.103 53.754 54.840 0.028 0.000 0.810 114 L CB 1.726 43.797 42.059 0.019 0.000 1.231 114 L HN 0.031 nan 8.230 nan 0.000 0.423 115 A N 3.726 126.587 122.820 0.068 0.000 2.288 115 A HA 0.694 5.016 4.320 0.003 0.000 0.320 115 A C -0.654 176.966 177.584 0.061 0.000 1.217 115 A CA -0.457 51.639 52.037 0.099 0.000 0.840 115 A CB 1.362 20.490 19.000 0.213 0.000 1.179 115 A HN 0.412 nan 8.150 nan 0.000 0.504 116 V N 4.720 124.656 119.914 0.036 0.000 2.313 116 V HA 0.278 4.400 4.120 0.003 0.000 0.278 116 V C -0.209 175.867 176.094 -0.029 0.000 1.017 116 V CA -0.118 62.180 62.300 -0.004 0.000 0.823 116 V CB 0.693 32.514 31.823 -0.003 0.000 1.010 116 V HN 0.760 nan 8.190 nan 0.000 0.443 117 L N 5.982 127.156 121.223 -0.082 0.000 2.307 117 L HA 0.651 4.992 4.340 0.003 0.000 0.282 117 L C 0.186 177.000 176.870 -0.095 0.000 1.051 117 L CA -0.602 54.162 54.840 -0.127 0.000 0.804 117 L CB 1.151 43.056 42.059 -0.258 0.000 1.197 117 L HN 0.444 nan 8.230 nan 0.000 0.431 118 R N 1.602 122.058 120.500 -0.074 0.000 2.562 118 R HA 0.585 4.926 4.340 0.003 0.000 0.298 118 R C -0.282 175.986 176.300 -0.053 0.000 0.961 118 R CA -0.473 55.595 56.100 -0.054 0.000 0.881 118 R CB 2.107 32.387 30.300 -0.033 0.000 1.159 118 R HN 0.769 nan 8.270 nan 0.000 0.450 119 T N -0.723 113.805 114.554 -0.044 0.000 2.888 119 T HA 0.642 4.994 4.350 0.003 0.000 0.288 119 T C -2.667 172.025 174.700 -0.013 0.000 1.063 119 T CA -2.411 59.670 62.100 -0.032 0.000 1.010 119 T CB 2.160 71.008 68.868 -0.033 0.000 1.214 119 T HN 0.135 nan 8.240 nan 0.000 0.533 120 P HA 0.299 nan 4.420 nan 0.000 0.269 120 P C -2.594 174.711 177.300 0.009 0.000 1.215 120 P CA -1.078 62.024 63.100 0.005 0.000 0.780 120 P CB -0.803 30.904 31.700 0.012 0.000 0.898 121 P HA -0.064 nan 4.420 nan 0.000 0.260 121 P C 1.120 178.433 177.300 0.021 0.000 1.172 121 P CA 1.850 64.957 63.100 0.012 0.000 0.760 121 P CB -0.223 31.482 31.700 0.009 0.000 0.773 122 G N 3.465 112.283 108.800 0.031 0.000 2.304 122 G HA2 -0.391 3.571 3.960 0.003 0.000 0.252 122 G HA3 -0.391 3.571 3.960 0.003 0.000 0.252 122 G C 1.178 176.120 174.900 0.070 0.000 1.014 122 G CA 0.426 45.555 45.100 0.049 0.000 0.619 122 G HN 0.696 nan 8.290 nan 0.000 0.525 123 A N 0.571 123.426 122.820 0.058 0.000 2.168 123 A HA 0.558 4.879 4.320 0.003 0.000 0.215 123 A C 2.701 180.339 177.584 0.089 0.000 1.152 123 A CA 2.053 54.143 52.037 0.089 0.000 0.716 123 A CB -0.658 18.383 19.000 0.069 0.000 0.794 123 A HN 1.866 nan 8.150 nan 0.000 0.465 124 A N -0.227 122.617 122.820 0.041 0.000 1.849 124 A HA -0.278 4.043 4.320 0.003 0.000 0.217 124 A C 2.084 179.657 177.584 -0.019 0.000 1.202 124 A CA 1.797 53.816 52.037 -0.030 0.000 0.629 124 A CB -1.123 17.824 19.000 -0.089 0.000 0.834 124 A HN 0.640 nan 8.150 nan 0.000 0.447 125 H N -2.732 116.363 119.070 0.042 0.000 2.352 125 H HA -0.177 4.380 4.556 0.001 0.000 0.299 125 H C 2.052 177.443 175.328 0.104 0.000 1.097 125 H CA 2.223 58.303 56.048 0.054 0.000 1.311 125 H CB -0.423 29.369 29.762 0.050 0.000 1.377 125 H HN 0.655 nan 8.280 nan 0.000 0.504 126 Y N 1.313 121.670 120.300 0.096 0.000 2.070 126 Y HA -0.219 4.333 4.550 0.002 0.000 0.280 126 Y C 2.607 178.516 175.900 0.014 0.000 1.148 126 Y CA 1.345 59.472 58.100 0.046 0.000 1.125 126 Y CB -0.798 37.678 38.460 0.027 0.000 0.975 126 Y HN 0.122 nan 8.280 nan 0.000 0.492 127 L N 0.764 121.943 121.223 -0.073 0.000 2.046 127 L HA -0.065 4.276 4.340 0.003 0.000 0.208 127 L C 2.403 179.181 176.870 -0.153 0.000 1.077 127 L CA 2.271 56.996 54.840 -0.191 0.000 0.747 127 L CB -1.440 40.538 42.059 -0.135 0.000 0.896 127 L HN 0.228 nan 8.230 nan 0.000 0.432 128 A N -1.433 121.327 122.820 -0.100 0.000 1.940 128 A HA -0.257 4.064 4.320 0.003 0.000 0.219 128 A C 2.536 180.092 177.584 -0.046 0.000 1.176 128 A CA 2.083 54.066 52.037 -0.090 0.000 0.631 128 A CB -1.166 17.770 19.000 -0.106 0.000 0.814 128 A HN 0.570 nan 8.150 nan 0.000 0.446 129 S N -0.617 115.073 115.700 -0.016 0.000 2.355 129 S HA -0.009 4.462 4.470 0.003 0.000 0.222 129 S C 2.233 176.806 174.600 -0.044 0.000 1.031 129 S CA 1.474 59.676 58.200 0.005 0.000 0.993 129 S CB -0.520 62.717 63.200 0.062 0.000 0.859 129 S HN 0.867 nan 8.310 nan 0.000 0.453 130 A N 1.419 124.164 122.820 -0.126 0.000 1.948 130 A HA -0.082 4.240 4.320 0.003 0.000 0.220 130 A C 2.080 179.626 177.584 -0.063 0.000 1.177 130 A CA 1.655 53.612 52.037 -0.133 0.000 0.636 130 A CB -0.807 18.052 19.000 -0.235 0.000 0.815 130 A HN 0.646 nan 8.150 nan 0.000 0.449 131 I N -0.364 120.175 120.570 -0.052 0.000 2.202 131 I HA -0.217 3.955 4.170 0.003 0.000 0.242 131 I C 1.884 178.015 176.117 0.023 0.000 1.091 131 I CA 1.468 62.771 61.300 0.005 0.000 1.368 131 I CB -0.542 37.455 38.000 -0.004 0.000 1.058 131 I HN 0.244 nan 8.210 nan 0.000 0.410 132 D N 0.806 121.211 120.400 0.009 0.000 2.123 132 D HA -0.157 4.484 4.640 0.003 0.000 0.196 132 D C 2.292 178.601 176.300 0.014 0.000 0.992 132 D CA 0.972 54.983 54.000 0.017 0.000 0.833 132 D CB -0.309 40.502 40.800 0.017 0.000 0.954 132 D HN 0.198 nan 8.370 nan 0.000 0.455 133 R N 0.778 121.281 120.500 0.005 0.000 2.105 133 R HA -0.045 4.297 4.340 0.003 0.000 0.239 133 R C 2.142 178.446 176.300 0.007 0.000 1.135 133 R CA 1.029 57.131 56.100 0.004 0.000 0.967 133 R CB -0.844 29.453 30.300 -0.005 0.000 0.861 133 R HN 0.161 nan 8.270 nan 0.000 0.442 134 A N 0.898 123.724 122.820 0.010 0.000 2.067 134 A HA 0.158 4.479 4.320 0.003 0.000 0.219 134 A C 1.189 178.781 177.584 0.013 0.000 1.158 134 A CA 1.035 53.081 52.037 0.014 0.000 0.661 134 A CB -0.227 18.787 19.000 0.025 0.000 0.801 134 A HN 0.378 nan 8.150 nan 0.000 0.452 135 A N -1.173 121.657 122.820 0.016 0.000 2.560 135 A HA -0.139 4.182 4.320 0.003 0.000 0.299 135 A C 0.171 177.761 177.584 0.010 0.000 1.484 135 A CA 0.796 52.841 52.037 0.013 0.000 0.749 135 A CB -2.444 16.562 19.000 0.009 0.000 1.072 135 A HN 0.613 nan 8.150 nan 0.000 0.426 136 L N -0.530 120.701 121.223 0.013 0.000 2.462 136 L HA 0.133 4.475 4.340 0.003 0.000 0.272 136 L C -0.848 176.020 176.870 -0.004 0.000 1.166 136 L CA -1.368 53.472 54.840 -0.000 0.000 0.880 136 L CB 0.280 42.336 42.059 -0.005 0.000 1.142 136 L HN 0.202 nan 8.230 nan 0.000 0.473 137 P HA -0.165 nan 4.420 nan 0.000 0.222 137 P C 0.946 178.238 177.300 -0.014 0.000 1.147 137 P CA 0.936 64.030 63.100 -0.010 0.000 0.790 137 P CB 0.121 31.813 31.700 -0.013 0.000 0.780 138 Q N -1.268 118.518 119.800 -0.024 0.000 2.360 138 Q HA 0.134 4.476 4.340 0.003 0.000 0.202 138 Q C -0.102 175.886 176.000 -0.021 0.000 0.915 138 Q CA 0.322 56.107 55.803 -0.030 0.000 0.943 138 Q CB 0.041 28.747 28.738 -0.053 0.000 1.064 138 Q HN 0.044 nan 8.270 nan 0.000 0.511 139 V N 1.362 121.273 119.914 -0.005 0.000 2.459 139 V HA 0.108 4.230 4.120 0.003 0.000 0.295 139 V C 0.851 176.955 176.094 0.017 0.000 1.029 139 V CA -0.547 61.763 62.300 0.016 0.000 0.874 139 V CB 1.912 33.760 31.823 0.042 0.000 0.985 139 V HN 0.055 nan 8.190 nan 0.000 0.438 140 V N 2.974 122.900 119.914 0.020 0.000 3.354 140 V HA 0.516 4.637 4.120 0.003 0.000 0.258 140 V C 0.987 177.092 176.094 0.019 0.000 1.159 140 V CA 1.138 63.447 62.300 0.016 0.000 1.125 140 V CB -0.470 31.361 31.823 0.013 0.000 0.774 140 V HN 1.163 nan 8.190 nan 0.000 0.464 141 G N 0.017 108.833 108.800 0.026 0.000 2.359 141 G HA2 0.373 4.335 3.960 0.003 0.000 0.314 141 G HA3 0.373 4.335 3.960 0.003 0.000 0.314 141 G C -0.605 174.310 174.900 0.025 0.000 1.364 141 G CA -0.135 44.979 45.100 0.024 0.000 0.978 141 G HN 0.392 nan 8.290 nan 0.000 0.615 142 T N -2.005 112.558 114.554 0.015 0.000 2.906 142 T HA 0.817 5.168 4.350 0.003 0.000 0.295 142 T C -0.604 174.087 174.700 -0.015 0.000 1.075 142 T CA -0.667 61.432 62.100 -0.001 0.000 1.005 142 T CB 2.251 71.110 68.868 -0.014 0.000 1.136 142 T HN 1.638 nan 8.240 nan 0.000 0.498 143 I N 0.905 121.451 120.570 -0.039 0.000 2.607 143 I HA 0.693 4.865 4.170 0.003 0.000 0.290 143 I C -1.188 174.856 176.117 -0.122 0.000 1.129 143 I CA -1.056 60.211 61.300 -0.056 0.000 1.042 143 I CB 1.556 39.540 38.000 -0.028 0.000 1.242 143 I HN 1.110 nan 8.210 nan 0.000 0.421 144 A N 4.784 127.464 122.820 -0.233 0.000 2.350 144 A HA 0.831 5.152 4.320 0.003 0.000 0.324 144 A C 0.032 177.388 177.584 -0.379 0.000 1.118 144 A CA 0.043 51.848 52.037 -0.387 0.000 0.783 144 A CB 1.514 20.128 19.000 -0.643 0.000 1.236 144 A HN 0.899 nan 8.150 nan 0.000 0.457 145 G N 0.013 108.682 108.800 -0.217 0.000 2.992 145 G HA2 0.340 4.302 3.960 0.003 0.000 0.201 145 G HA3 0.340 4.302 3.960 0.003 0.000 0.201 145 G C 0.432 175.312 174.900 -0.034 0.000 2.057 145 G CA 1.144 46.193 45.100 -0.086 0.000 0.800 145 G HN 0.650 nan 8.290 nan 0.000 0.700 146 D N -1.366 119.027 120.400 -0.011 0.000 2.753 146 D HA 0.062 4.703 4.640 0.003 0.000 0.291 146 D C 0.827 177.128 176.300 0.001 0.000 1.075 146 D CA 0.872 54.886 54.000 0.023 0.000 0.946 146 D CB 0.502 41.319 40.800 0.028 0.000 1.376 146 D HN 0.266 nan 8.370 nan 0.000 0.482 147 D N -0.899 119.492 120.400 -0.015 0.000 2.563 147 D HA 0.192 4.834 4.640 0.003 0.000 0.237 147 D C -0.640 175.637 176.300 -0.038 0.000 1.282 147 D CA -0.089 53.899 54.000 -0.020 0.000 0.816 147 D CB 0.342 41.135 40.800 -0.011 0.000 1.066 147 D HN -0.067 nan 8.370 nan 0.000 0.501 148 T N 0.481 115.003 114.554 -0.054 0.000 2.952 148 T HA 0.566 4.918 4.350 0.003 0.000 0.305 148 T C -0.486 174.158 174.700 -0.094 0.000 1.064 148 T CA -0.559 61.502 62.100 -0.064 0.000 1.008 148 T CB 1.859 70.700 68.868 -0.046 0.000 1.078 148 T HN 0.023 nan 8.240 nan 0.000 0.459 149 I N 2.523 123.031 120.570 -0.104 0.000 2.569 149 I HA 0.496 4.668 4.170 0.003 0.000 0.296 149 I C -1.239 174.825 176.117 -0.088 0.000 1.028 149 I CA -1.160 60.068 61.300 -0.121 0.000 1.082 149 I CB 1.919 39.823 38.000 -0.159 0.000 1.264 149 I HN 0.269 nan 8.210 nan 0.000 0.429 150 L N 6.309 127.492 121.223 -0.067 0.000 2.287 150 L HA 0.461 4.803 4.340 0.003 0.000 0.287 150 L C -0.373 176.489 176.870 -0.013 0.000 1.022 150 L CA -0.435 54.386 54.840 -0.031 0.000 0.814 150 L CB 1.671 43.718 42.059 -0.021 0.000 1.217 150 L HN 0.253 nan 8.230 nan 0.000 0.420 151 V N 4.816 124.745 119.914 0.024 0.000 2.357 151 V HA 0.400 4.522 4.120 0.003 0.000 0.284 151 V C -0.056 176.082 176.094 0.074 0.000 1.018 151 V CA -0.862 61.483 62.300 0.076 0.000 0.841 151 V CB 1.694 33.635 31.823 0.196 0.000 0.991 151 V HN 0.374 nan 8.190 nan 0.000 0.437 152 V N 4.886 124.830 119.914 0.051 0.000 2.408 152 V HA 0.593 4.715 4.120 0.003 0.000 0.267 152 V C 0.785 176.899 176.094 0.034 0.000 1.047 152 V CA -0.199 62.123 62.300 0.035 0.000 0.937 152 V CB 1.244 33.080 31.823 0.022 0.000 0.999 152 V HN 0.984 nan 8.190 nan 0.000 0.472 153 A N 6.304 129.140 122.820 0.026 0.000 2.316 153 A HA 0.731 5.052 4.320 0.003 0.000 0.284 153 A C 0.311 177.898 177.584 0.004 0.000 1.115 153 A CA -0.676 51.367 52.037 0.010 0.000 0.812 153 A CB 0.475 19.474 19.000 -0.001 0.000 1.064 153 A HN 0.975 nan 8.150 nan 0.000 0.489 154 R N 1.597 122.096 120.500 -0.002 0.000 2.407 154 R HA 0.515 4.857 4.340 0.003 0.000 0.303 154 R C -0.923 175.373 176.300 -0.007 0.000 0.981 154 R CA -0.559 55.540 56.100 -0.003 0.000 0.905 154 R CB 0.714 31.012 30.300 -0.003 0.000 1.099 154 R HN 0.578 nan 8.270 nan 0.000 0.459 155 E N 3.036 123.233 120.200 -0.005 0.000 2.534 155 E HA -0.065 4.287 4.350 0.003 0.000 0.264 155 E C -1.602 174.993 176.600 -0.009 0.000 0.981 155 E CA -0.461 55.936 56.400 -0.006 0.000 0.948 155 E CB 0.488 30.186 29.700 -0.004 0.000 0.934 155 E HN 0.543 nan 8.360 nan 0.000 0.459 156 P HA -0.003 nan 4.420 nan 0.000 0.240 156 P C -0.549 176.744 177.300 -0.013 0.000 1.190 156 P CA 0.232 63.325 63.100 -0.010 0.000 0.781 156 P CB 0.285 31.979 31.700 -0.011 0.000 0.931 157 T N 1.167 115.711 114.554 -0.017 0.000 2.903 157 T HA 0.156 4.507 4.350 0.003 0.000 0.299 157 T C 0.704 175.394 174.700 -0.018 0.000 1.041 157 T CA 0.549 62.635 62.100 -0.024 0.000 1.138 157 T CB -0.242 68.606 68.868 -0.032 0.000 1.040 157 T HN 0.245 nan 8.240 nan 0.000 0.524 158 T N -0.155 114.387 114.554 -0.019 0.000 2.945 158 T HA 0.593 4.944 4.350 0.003 0.000 0.286 158 T C 1.701 176.396 174.700 -0.008 0.000 1.025 158 T CA -0.493 61.601 62.100 -0.010 0.000 1.039 158 T CB 1.743 70.606 68.868 -0.008 0.000 1.068 158 T HN 0.498 nan 8.240 nan 0.000 0.497 159 G N 0.435 109.238 108.800 0.006 0.000 2.442 159 G HA2 -0.067 3.894 3.960 0.003 0.000 0.219 159 G HA3 -0.067 3.894 3.960 0.003 0.000 0.219 159 G C 1.691 176.603 174.900 0.020 0.000 1.141 159 G CA 0.827 45.940 45.100 0.022 0.000 0.763 159 G HN 1.123 nan 8.290 nan 0.000 0.554 160 A N 0.365 123.190 122.820 0.009 0.000 1.892 160 A HA -0.168 4.154 4.320 0.003 0.000 0.218 160 A C 2.317 179.896 177.584 -0.008 0.000 1.188 160 A CA 2.113 54.153 52.037 0.006 0.000 0.631 160 A CB -0.519 18.482 19.000 0.001 0.000 0.822 160 A HN 0.470 nan 8.150 nan 0.000 0.447 161 Q N -0.552 119.232 119.800 -0.026 0.000 2.002 161 Q HA -0.146 4.195 4.340 0.003 0.000 0.204 161 Q C 2.197 178.140 176.000 -0.096 0.000 0.988 161 Q CA 1.674 57.445 55.803 -0.053 0.000 0.843 161 Q CB -0.370 28.334 28.738 -0.058 0.000 0.908 161 Q HN 0.687 nan 8.270 nan 0.000 0.420 162 L N 0.208 121.361 121.223 -0.116 0.000 2.013 162 L HA -0.286 4.056 4.340 0.003 0.000 0.212 162 L C 2.565 179.336 176.870 -0.164 0.000 1.073 162 L CA 1.114 55.801 54.840 -0.255 0.000 0.753 162 L CB -0.859 41.115 42.059 -0.142 0.000 0.890 162 L HN 0.293 nan 8.230 nan 0.000 0.432 163 A N 0.514 123.366 122.820 0.054 0.000 1.869 163 A HA -0.244 4.077 4.320 0.003 0.000 0.218 163 A C 2.382 180.029 177.584 0.105 0.000 1.203 163 A CA 2.307 54.438 52.037 0.156 0.000 0.638 163 A CB -1.503 17.552 19.000 0.091 0.000 0.831 163 A HN 0.478 nan 8.150 nan 0.000 0.450 164 G N -1.537 107.278 108.800 0.023 0.000 2.422 164 G HA2 -0.186 3.775 3.960 0.003 0.000 0.218 164 G HA3 -0.186 3.775 3.960 0.003 0.000 0.218 164 G C 1.522 176.408 174.900 -0.024 0.000 1.140 164 G CA 1.173 46.278 45.100 0.008 0.000 0.775 164 G HN 0.401 nan 8.290 nan 0.000 0.545 165 M N 0.096 119.630 119.600 -0.111 0.000 2.065 165 M HA -0.026 4.455 4.480 0.003 0.000 0.259 165 M C 2.297 178.502 176.300 -0.158 0.000 1.069 165 M CA 1.425 56.607 55.300 -0.196 0.000 1.110 165 M CB -0.745 31.639 32.600 -0.359 0.000 1.328 165 M HN 0.219 nan 8.290 nan 0.000 0.405 166 F N 1.231 121.173 119.950 -0.013 0.000 2.126 166 F HA -0.200 4.328 4.527 0.001 0.000 0.299 166 F C 2.527 178.319 175.800 -0.013 0.000 1.096 166 F CA 1.355 59.346 58.000 -0.015 0.000 1.255 166 F CB -1.160 37.830 39.000 -0.017 0.000 0.997 166 F HN 0.238 nan 8.300 nan 0.000 0.479 167 E N 0.449 120.752 120.200 0.171 0.000 2.070 167 E HA -0.246 4.105 4.350 0.003 0.000 0.197 167 E C 1.562 178.196 176.600 0.057 0.000 1.004 167 E CA 1.499 57.954 56.400 0.092 0.000 0.805 167 E CB -0.825 28.913 29.700 0.062 0.000 0.744 167 E HN 0.576 nan 8.360 nan 0.000 0.451 168 N N 0.162 118.883 118.700 0.035 0.000 2.521 168 N HA -0.037 4.705 4.740 0.003 0.000 0.188 168 N C 0.952 176.473 175.510 0.019 0.000 1.146 168 N CA 0.029 53.089 53.050 0.016 0.000 0.893 168 N CB 0.106 38.591 38.487 -0.004 0.000 0.975 168 N HN 0.126 nan 8.380 nan 0.000 0.451 169 L N -2.326 118.920 121.223 0.038 0.000 3.298 169 L HA 0.397 4.739 4.340 0.003 0.000 0.296 169 L C 0.600 177.497 176.870 0.045 0.000 1.237 169 L CA -0.611 54.252 54.840 0.037 0.000 1.038 169 L CB 0.078 42.159 42.059 0.038 0.000 1.423 169 L HN -0.047 nan 8.230 nan 0.000 0.605 170 R N 0.000 120.529 120.500 0.048 0.000 2.786 170 R HA 0.000 4.342 4.340 0.003 0.000 0.208 170 R CA 0.000 56.122 56.100 0.037 0.000 0.921 170 R CB 0.000 30.322 30.300 0.037 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535