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 2qz8_1_B DATA FIRST_RESID 5 DATA SEQUENCE LDDIDRILVR ELAADGRVTL SELATRAGLS VSAVQSRVRR LESRGVVQGY DATA SEQUENCE SARINPEAVG HLLSAFVAIT PLDPSQPDDA PARLEHIEEV ESCYSVAGEE DATA SEQUENCE SYVMLVRVAS ARALEDLLQR IRTTANVRTR STIILNTFYS DRQHIP 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.868 176.870 -0.003 0.000 1.165 5 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 5 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 6 D N 1.214 121.614 120.400 -0.001 0.000 2.393 6 D HA 0.103 4.743 4.640 -0.000 0.000 0.246 6 D C 0.516 176.814 176.300 -0.003 0.000 1.275 6 D CA -0.083 53.916 54.000 -0.001 0.000 0.979 6 D CB 0.759 41.559 40.800 0.000 0.000 1.101 6 D HN 0.458 nan 8.370 nan 0.000 0.505 7 D N -0.681 119.718 120.400 -0.002 0.000 2.144 7 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 7 D C 2.026 178.324 176.300 -0.003 0.000 0.984 7 D CA 0.907 54.904 54.000 -0.004 0.000 0.834 7 D CB -0.041 40.758 40.800 -0.002 0.000 0.955 7 D HN 0.434 nan 8.370 nan 0.000 0.465 8 I N 1.039 121.609 120.570 -0.000 0.000 2.233 8 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 8 I C 1.869 177.987 176.117 0.002 0.000 1.093 8 I CA 0.886 62.187 61.300 0.002 0.000 1.380 8 I CB -0.172 37.830 38.000 0.003 0.000 1.067 8 I HN -0.156 nan 8.210 nan 0.000 0.413 9 D N 0.908 121.309 120.400 0.002 0.000 2.149 9 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 9 D C 2.317 178.615 176.300 -0.003 0.000 0.990 9 D CA 1.058 55.059 54.000 0.002 0.000 0.839 9 D CB -0.201 40.600 40.800 0.001 0.000 0.948 9 D HN 0.259 nan 8.370 nan 0.000 0.460 10 R N 0.083 120.579 120.500 -0.007 0.000 2.081 10 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 10 R C 2.532 178.823 176.300 -0.014 0.000 1.131 10 R CA 0.589 56.680 56.100 -0.015 0.000 0.960 10 R CB -0.281 30.008 30.300 -0.018 0.000 0.856 10 R HN 0.283 nan 8.270 nan 0.000 0.436 11 I N 0.940 121.505 120.570 -0.007 0.000 2.226 11 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 11 I C 2.297 178.415 176.117 0.001 0.000 1.100 11 I CA 1.251 62.549 61.300 -0.004 0.000 1.374 11 I CB -0.260 37.740 38.000 0.000 0.000 1.057 11 I HN 0.137 nan 8.210 nan 0.000 0.413 12 L N -0.208 121.018 121.223 0.006 0.000 2.017 12 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 12 L C 2.627 179.505 176.870 0.012 0.000 1.073 12 L CA 1.146 55.995 54.840 0.015 0.000 0.745 12 L CB -0.730 41.340 42.059 0.019 0.000 0.894 12 L HN 0.081 nan 8.230 nan 0.000 0.432 13 V N 0.005 119.919 119.914 0.000 0.000 2.295 13 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 13 V C 2.701 178.785 176.094 -0.016 0.000 1.049 13 V CA 1.990 64.284 62.300 -0.011 0.000 1.024 13 V CB -0.585 31.226 31.823 -0.020 0.000 0.648 13 V HN 0.451 nan 8.190 nan 0.000 0.447 14 R N -0.333 120.155 120.500 -0.019 0.000 2.152 14 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 14 R C 2.194 178.491 176.300 -0.005 0.000 1.117 14 R CA 1.350 57.437 56.100 -0.022 0.000 0.981 14 R CB -0.070 30.212 30.300 -0.029 0.000 0.870 14 R HN 0.480 nan 8.270 nan 0.000 0.451 15 E N 0.541 120.744 120.200 0.005 0.000 2.076 15 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 15 E C 2.052 178.669 176.600 0.027 0.000 0.979 15 E CA 0.939 57.349 56.400 0.017 0.000 0.807 15 E CB -0.097 29.616 29.700 0.021 0.000 0.761 15 E HN 0.388 nan 8.360 nan 0.000 0.454 16 L N 0.552 121.793 121.223 0.030 0.000 2.093 16 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 16 L C 2.493 179.372 176.870 0.015 0.000 1.085 16 L CA 1.004 55.871 54.840 0.044 0.000 0.755 16 L CB -0.417 41.669 42.059 0.044 0.000 0.904 16 L HN 0.043 nan 8.230 nan 0.000 0.435 17 A N -0.022 122.796 122.820 -0.003 0.000 1.930 17 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 17 A C 2.524 180.114 177.584 0.011 0.000 1.175 17 A CA 1.592 53.625 52.037 -0.007 0.000 0.627 17 A CB -0.587 18.404 19.000 -0.014 0.000 0.815 17 A HN 0.384 nan 8.150 nan 0.000 0.443 18 A N -1.443 121.387 122.820 0.016 0.000 1.873 18 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 18 A C 0.922 178.523 177.584 0.029 0.000 1.186 18 A CA 1.604 53.654 52.037 0.022 0.000 0.616 18 A CB -0.034 18.978 19.000 0.020 0.000 0.823 18 A HN 0.440 nan 8.150 nan 0.000 0.442 19 D N -2.907 117.515 120.400 0.037 0.000 2.738 19 D HA 0.346 4.986 4.640 -0.000 0.000 0.218 19 D C 0.601 176.946 176.300 0.076 0.000 1.345 19 D CA 0.300 54.330 54.000 0.049 0.000 0.943 19 D CB 1.147 41.972 40.800 0.041 0.000 1.514 19 D HN 0.033 nan 8.370 nan 0.000 0.585 20 G N 2.395 111.259 108.800 0.107 0.000 2.708 20 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.210 20 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.210 20 G C 1.163 176.180 174.900 0.195 0.000 1.141 20 G CA 0.217 45.446 45.100 0.215 0.000 0.788 20 G HN 0.426 nan 8.290 nan 0.000 0.531 21 R N -0.468 120.092 120.500 0.101 0.000 2.300 21 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 21 R C 0.797 177.116 176.300 0.033 0.000 0.920 21 R CA -0.296 55.835 56.100 0.051 0.000 1.046 21 R CB 0.313 30.635 30.300 0.036 0.000 0.984 21 R HN 0.223 nan 8.270 nan 0.000 0.493 22 V N 3.424 123.366 119.914 0.047 0.000 2.539 22 V HA -0.078 4.042 4.120 -0.000 0.000 0.300 22 V C 0.602 176.709 176.094 0.021 0.000 1.019 22 V CA 0.286 62.606 62.300 0.033 0.000 1.160 22 V CB 0.452 32.300 31.823 0.041 0.000 0.901 22 V HN 0.416 nan 8.190 nan 0.000 0.481 23 T N 5.027 119.586 114.554 0.008 0.000 2.860 23 T HA 0.215 4.565 4.350 -0.000 0.000 0.299 23 T C 1.276 175.977 174.700 0.001 0.000 1.045 23 T CA -0.169 61.929 62.100 -0.004 0.000 1.071 23 T CB 0.810 69.674 68.868 -0.006 0.000 0.985 23 T HN 0.574 nan 8.240 nan 0.000 0.537 24 L N 1.371 122.591 121.223 -0.006 0.000 2.127 24 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 24 L C 3.151 180.023 176.870 0.002 0.000 1.089 24 L CA 1.693 56.533 54.840 -0.000 0.000 0.757 24 L CB -0.770 41.285 42.059 -0.007 0.000 0.899 24 L HN 0.963 nan 8.230 nan 0.000 0.434 25 S N -0.179 115.521 115.700 -0.000 0.000 2.383 25 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 25 S C 1.764 176.366 174.600 0.004 0.000 1.026 25 S CA 1.283 59.483 58.200 0.001 0.000 0.981 25 S CB -0.083 63.117 63.200 -0.001 0.000 0.818 25 S HN 0.470 nan 8.310 nan 0.000 0.472 26 E N 0.694 120.898 120.200 0.005 0.000 2.106 26 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 26 E C 2.145 178.751 176.600 0.011 0.000 0.984 26 E CA 1.173 57.578 56.400 0.008 0.000 0.806 26 E CB -0.250 29.456 29.700 0.010 0.000 0.750 26 E HN 0.493 nan 8.360 nan 0.000 0.458 27 L N 0.678 121.909 121.223 0.014 0.000 2.017 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 27 L C 2.640 179.518 176.870 0.012 0.000 1.073 27 L CA 1.060 55.910 54.840 0.017 0.000 0.745 27 L CB -0.549 41.523 42.059 0.023 0.000 0.894 27 L HN 0.161 nan 8.230 nan 0.000 0.432 28 A N -0.336 122.490 122.820 0.010 0.000 1.873 28 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 28 A C 2.343 179.931 177.584 0.007 0.000 1.193 28 A CA 2.648 54.690 52.037 0.008 0.000 0.629 28 A CB -1.133 17.871 19.000 0.006 0.000 0.826 28 A HN 0.403 nan 8.150 nan 0.000 0.447 29 T N -0.520 114.037 114.554 0.006 0.000 2.635 29 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 29 T C 2.104 176.808 174.700 0.006 0.000 1.040 29 T CA 2.041 64.144 62.100 0.005 0.000 1.156 29 T CB -0.254 68.618 68.868 0.005 0.000 0.863 29 T HN 0.506 nan 8.240 nan 0.000 0.430 30 R N 0.789 121.294 120.500 0.007 0.000 2.115 30 R HA 0.148 4.488 4.340 -0.000 0.000 0.230 30 R C 2.328 178.632 176.300 0.007 0.000 1.111 30 R CA 1.160 57.265 56.100 0.007 0.000 0.976 30 R CB -0.244 30.062 30.300 0.009 0.000 0.870 30 R HN 0.368 nan 8.270 nan 0.000 0.445 31 A N -0.899 121.925 122.820 0.007 0.000 2.267 31 A HA 0.333 4.653 4.320 -0.000 0.000 0.213 31 A C 1.258 178.845 177.584 0.005 0.000 1.192 31 A CA 0.537 52.578 52.037 0.006 0.000 0.851 31 A CB 0.091 19.096 19.000 0.008 0.000 0.881 31 A HN 0.357 nan 8.150 nan 0.000 0.494 32 G N -1.017 107.786 108.800 0.005 0.000 2.132 32 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.228 32 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.228 32 G C -0.091 174.811 174.900 0.004 0.000 1.000 32 G CA 0.402 45.505 45.100 0.004 0.000 0.693 32 G HN 0.447 nan 8.290 nan 0.000 0.515 33 L N 0.572 121.798 121.223 0.005 0.000 2.303 33 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 33 L C 1.237 178.110 176.870 0.004 0.000 1.011 33 L CA -0.674 54.169 54.840 0.005 0.000 0.818 33 L CB 1.863 43.925 42.059 0.006 0.000 1.326 33 L HN 0.338 nan 8.230 nan 0.000 0.435 34 S N -0.376 115.326 115.700 0.004 0.000 2.600 34 S HA 0.077 4.547 4.470 -0.000 0.000 0.265 34 S C 0.840 175.442 174.600 0.004 0.000 1.325 34 S CA -0.338 57.864 58.200 0.003 0.000 1.002 34 S CB 1.528 64.730 63.200 0.003 0.000 0.921 34 S HN 0.532 nan 8.310 nan 0.000 0.554 35 V N 1.175 121.091 119.914 0.002 0.000 2.548 35 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 35 V C 2.371 178.466 176.094 0.002 0.000 1.055 35 V CA 2.408 64.709 62.300 0.002 0.000 1.065 35 V CB -1.131 30.692 31.823 0.000 0.000 0.681 35 V HN 1.097 nan 8.190 nan 0.000 0.462 36 S N 0.707 116.408 115.700 0.002 0.000 2.406 36 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 36 S C 2.093 176.696 174.600 0.004 0.000 1.020 36 S CA 1.220 59.421 58.200 0.002 0.000 0.965 36 S CB -0.532 62.668 63.200 0.001 0.000 0.798 36 S HN 0.943 nan 8.310 nan 0.000 0.488 37 A N 1.738 124.560 122.820 0.005 0.000 1.929 37 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 37 A C 2.382 179.971 177.584 0.008 0.000 1.176 37 A CA 1.318 53.359 52.037 0.006 0.000 0.628 37 A CB -0.997 18.006 19.000 0.005 0.000 0.816 37 A HN 0.524 nan 8.150 nan 0.000 0.444 38 V N -0.076 119.843 119.914 0.009 0.000 2.295 38 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 38 V C 2.463 178.566 176.094 0.014 0.000 1.049 38 V CA 2.139 64.447 62.300 0.012 0.000 1.024 38 V CB -1.475 30.355 31.823 0.012 0.000 0.648 38 V HN 0.609 nan 8.190 nan 0.000 0.447 39 Q N 1.275 121.081 119.800 0.010 0.000 2.096 39 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 39 Q C 2.566 178.574 176.000 0.013 0.000 0.993 39 Q CA 2.491 58.299 55.803 0.009 0.000 0.862 39 Q CB -0.435 28.305 28.738 0.003 0.000 0.915 39 Q HN 0.853 nan 8.270 nan 0.000 0.416 40 S N 0.162 115.869 115.700 0.011 0.000 2.414 40 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 40 S C 1.836 176.446 174.600 0.016 0.000 1.022 40 S CA 0.321 58.528 58.200 0.012 0.000 0.958 40 S CB -0.127 63.078 63.200 0.009 0.000 0.797 40 S HN 0.239 nan 8.310 nan 0.000 0.493 41 R N 0.783 121.293 120.500 0.016 0.000 2.080 41 R HA -0.027 4.313 4.340 -0.000 0.000 0.236 41 R C 2.370 178.686 176.300 0.026 0.000 1.137 41 R CA 1.678 57.789 56.100 0.018 0.000 0.943 41 R CB -1.047 29.263 30.300 0.017 0.000 0.846 41 R HN 0.355 nan 8.270 nan 0.000 0.431 42 V N 1.211 121.145 119.914 0.034 0.000 2.287 42 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 42 V C 2.562 178.690 176.094 0.057 0.000 1.053 42 V CA 1.816 64.148 62.300 0.053 0.000 1.027 42 V CB -0.654 31.207 31.823 0.064 0.000 0.646 42 V HN 0.355 nan 8.190 nan 0.000 0.447 43 R N 0.204 120.729 120.500 0.042 0.000 2.091 43 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 43 R C 2.539 178.860 176.300 0.035 0.000 1.136 43 R CA 2.222 58.346 56.100 0.039 0.000 0.959 43 R CB -0.300 30.015 30.300 0.025 0.000 0.856 43 R HN 0.546 nan 8.270 nan 0.000 0.437 44 R N 0.468 120.985 120.500 0.027 0.000 2.075 44 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 44 R C 2.354 178.667 176.300 0.022 0.000 1.126 44 R CA 1.176 57.289 56.100 0.021 0.000 0.963 44 R CB -0.345 29.964 30.300 0.016 0.000 0.858 44 R HN 0.246 nan 8.270 nan 0.000 0.435 45 L N 0.632 121.870 121.223 0.026 0.000 2.079 45 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 45 L C 2.276 179.160 176.870 0.023 0.000 1.081 45 L CA 1.658 56.511 54.840 0.021 0.000 0.752 45 L CB -0.337 41.736 42.059 0.023 0.000 0.896 45 L HN 0.360 nan 8.230 nan 0.000 0.433 46 E N -0.313 119.912 120.200 0.041 0.000 2.046 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 46 E C 2.222 178.842 176.600 0.033 0.000 0.982 46 E CA 1.480 57.909 56.400 0.048 0.000 0.800 46 E CB -0.038 29.718 29.700 0.092 0.000 0.756 46 E HN 0.476 nan 8.360 nan 0.000 0.449 47 S N 0.504 116.222 115.700 0.030 0.000 2.515 47 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 47 S C 1.636 176.245 174.600 0.016 0.000 0.987 47 S CA 0.371 58.584 58.200 0.023 0.000 0.936 47 S CB -0.016 63.197 63.200 0.021 0.000 0.766 47 S HN 0.095 nan 8.310 nan 0.000 0.528 48 R N 0.622 121.130 120.500 0.014 0.000 2.388 48 R HA 0.278 4.618 4.340 -0.000 0.000 0.247 48 R C 1.422 177.726 176.300 0.007 0.000 0.931 48 R CA 0.331 56.437 56.100 0.010 0.000 1.082 48 R CB -0.209 30.097 30.300 0.009 0.000 1.135 48 R HN 0.546 nan 8.270 nan 0.000 0.525 49 G N 0.636 109.439 108.800 0.006 0.000 2.180 49 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 49 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 49 G C 0.849 175.745 174.900 -0.008 0.000 0.989 49 G CA 0.625 45.725 45.100 -0.001 0.000 0.692 49 G HN 0.236 nan 8.290 nan 0.000 0.526 50 V N -0.554 119.355 119.914 -0.008 0.000 2.270 50 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 50 V C 1.864 177.936 176.094 -0.036 0.000 1.043 50 V CA 1.750 64.041 62.300 -0.015 0.000 1.014 50 V CB -0.087 31.730 31.823 -0.009 0.000 0.645 50 V HN 0.277 nan 8.190 nan 0.000 0.447 51 V N 1.116 121.002 119.914 -0.046 0.000 2.368 51 V HA 0.149 4.269 4.120 -0.000 0.000 0.266 51 V C 0.888 176.910 176.094 -0.120 0.000 1.045 51 V CA 0.141 62.376 62.300 -0.108 0.000 0.899 51 V CB 0.959 32.717 31.823 -0.108 0.000 1.006 51 V HN 0.487 nan 8.190 nan 0.000 0.470 52 Q N 3.349 123.067 119.800 -0.137 0.000 2.354 52 Q HA 0.354 4.694 4.340 -0.000 0.000 0.203 52 Q C 0.958 176.893 176.000 -0.108 0.000 0.933 52 Q CA 0.693 56.441 55.803 -0.090 0.000 0.901 52 Q CB 0.874 29.578 28.738 -0.058 0.000 1.007 52 Q HN 0.928 nan 8.270 nan 0.000 0.495 53 G N -1.218 107.440 108.800 -0.236 0.000 2.328 53 G HA2 0.216 4.176 3.960 -0.000 0.000 0.295 53 G HA3 0.216 4.176 3.960 -0.000 0.000 0.295 53 G C -1.521 173.153 174.900 -0.378 0.000 1.413 53 G CA -0.786 44.202 45.100 -0.187 0.000 0.817 53 G HN 0.112 nan 8.290 nan 0.000 0.546 54 Y N 0.406 120.714 120.300 0.012 0.000 2.641 54 Y HA 0.412 4.962 4.550 -0.000 0.000 0.248 54 Y C 1.456 177.364 175.900 0.013 0.000 1.170 54 Y CA -0.358 57.749 58.100 0.012 0.000 1.201 54 Y CB 1.057 39.523 38.460 0.010 0.000 1.232 54 Y HN 0.360 nan 8.280 nan 0.000 0.537 55 S N 1.950 117.716 115.700 0.110 0.000 2.546 55 S HA 0.292 4.762 4.470 -0.000 0.000 0.290 55 S C 0.610 175.248 174.600 0.063 0.000 1.290 55 S CA -0.290 57.956 58.200 0.077 0.000 1.069 55 S CB 0.301 63.531 63.200 0.048 0.000 0.846 55 S HN 0.401 nan 8.310 nan 0.000 0.495 56 A N 3.796 126.652 122.820 0.060 0.000 2.440 56 A HA 0.381 4.701 4.320 -0.000 0.000 0.251 56 A C 0.438 178.045 177.584 0.039 0.000 1.089 56 A CA -0.318 51.748 52.037 0.048 0.000 0.779 56 A CB 0.151 19.175 19.000 0.041 0.000 1.022 56 A HN 0.767 nan 8.150 nan 0.000 0.492 57 R N 1.848 122.370 120.500 0.037 0.000 2.298 57 R HA 0.383 4.723 4.340 -0.000 0.000 0.310 57 R C -0.630 175.688 176.300 0.031 0.000 1.068 57 R CA -0.016 56.105 56.100 0.035 0.000 0.957 57 R CB 0.199 30.523 30.300 0.039 0.000 1.003 57 R HN 0.583 nan 8.270 nan 0.000 0.454 58 I N 3.654 124.242 120.570 0.029 0.000 2.404 58 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 58 I C -0.004 176.126 176.117 0.021 0.000 0.992 58 I CA -1.085 60.227 61.300 0.020 0.000 1.149 58 I CB 1.343 39.352 38.000 0.015 0.000 1.315 58 I HN 0.624 nan 8.210 nan 0.000 0.446 59 N N 8.664 127.370 118.700 0.011 0.000 2.417 59 N HA 0.017 4.757 4.740 -0.000 0.000 0.272 59 N C -1.765 173.747 175.510 0.003 0.000 1.304 59 N CA -0.931 52.123 53.050 0.006 0.000 0.906 59 N CB 1.044 39.528 38.487 -0.005 0.000 1.135 59 N HN 0.296 nan 8.380 nan 0.000 0.483 60 P HA -0.088 nan 4.420 nan 0.000 0.217 60 P C 0.768 178.072 177.300 0.007 0.000 1.150 60 P CA 1.155 64.301 63.100 0.078 0.000 0.832 60 P CB 0.347 32.128 31.700 0.135 0.000 0.787 61 E N -0.139 120.061 120.200 -0.000 0.000 2.085 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 61 E C 2.055 178.622 176.600 -0.056 0.000 0.994 61 E CA 1.247 57.634 56.400 -0.022 0.000 0.801 61 E CB -0.588 29.098 29.700 -0.023 0.000 0.743 61 E HN 0.144 nan 8.360 nan 0.000 0.453 62 A N 1.013 123.801 122.820 -0.053 0.000 2.131 62 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 62 A C 2.063 179.591 177.584 -0.092 0.000 1.158 62 A CA 1.381 53.383 52.037 -0.059 0.000 0.665 62 A CB -0.301 18.675 19.000 -0.041 0.000 0.795 62 A HN 0.222 nan 8.150 nan 0.000 0.460 63 V N -5.151 114.670 119.914 -0.155 0.000 3.121 63 V HA 0.644 4.764 4.120 -0.000 0.000 0.344 63 V C 0.992 176.878 176.094 -0.347 0.000 1.390 63 V CA 0.454 62.617 62.300 -0.229 0.000 1.177 63 V CB -0.699 30.976 31.823 -0.248 0.000 1.163 63 V HN 1.264 nan 8.190 nan 0.000 0.484 64 G N 0.702 109.356 108.800 -0.243 0.000 2.238 64 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 64 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 64 G C 0.065 174.918 174.900 -0.078 0.000 0.996 64 G CA 0.132 45.131 45.100 -0.169 0.000 0.632 64 G HN 0.674 nan 8.290 nan 0.000 0.503 65 H N 1.879 120.933 119.070 -0.026 0.000 3.045 65 H HA 0.371 4.927 4.556 -0.000 0.000 0.254 65 H C 1.490 176.796 175.328 -0.036 0.000 1.747 65 H CA -0.448 55.581 56.048 -0.033 0.000 1.444 65 H CB 0.141 29.881 29.762 -0.038 0.000 1.778 65 H HN 0.152 nan 8.280 nan 0.000 0.544 66 L N 1.272 122.535 121.223 0.067 0.000 2.492 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 66 L C 0.840 177.717 176.870 0.010 0.000 1.132 66 L CA 0.592 55.445 54.840 0.021 0.000 0.850 66 L CB -0.401 41.660 42.059 0.004 0.000 0.966 66 L HN 0.339 nan 8.230 nan 0.000 0.454 67 L N -0.354 120.877 121.223 0.014 0.000 2.349 67 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 67 L C -0.306 176.541 176.870 -0.039 0.000 0.996 67 L CA 0.036 54.869 54.840 -0.013 0.000 0.825 67 L CB 1.800 43.851 42.059 -0.013 0.000 1.243 67 L HN -0.100 nan 8.230 nan 0.000 0.412 68 S N 2.908 118.570 115.700 -0.063 0.000 2.578 68 S HA 0.950 5.420 4.470 -0.000 0.000 0.301 68 S C -0.686 173.834 174.600 -0.135 0.000 1.091 68 S CA -0.462 57.666 58.200 -0.120 0.000 1.032 68 S CB 1.925 65.035 63.200 -0.150 0.000 1.064 68 S HN 0.764 nan 8.310 nan 0.000 0.508 69 A N 1.411 124.119 122.820 -0.187 0.000 2.572 69 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 69 A C -1.696 175.745 177.584 -0.239 0.000 1.072 69 A CA -0.667 51.281 52.037 -0.148 0.000 0.691 69 A CB 0.669 19.640 19.000 -0.047 0.000 1.291 69 A HN 0.577 nan 8.150 nan 0.000 0.404 70 F N 0.907 120.868 119.950 0.018 0.000 2.404 70 F HA 0.509 5.036 4.527 -0.000 0.000 0.345 70 F C 0.282 176.099 175.800 0.028 0.000 1.110 70 F CA -0.163 57.855 58.000 0.031 0.000 1.130 70 F CB 1.868 40.886 39.000 0.029 0.000 1.129 70 F HN 0.227 nan 8.300 nan 0.000 0.500 71 V N 3.696 123.737 119.914 0.212 0.000 2.378 71 V HA 0.641 4.761 4.120 -0.000 0.000 0.288 71 V C -0.088 176.094 176.094 0.148 0.000 1.016 71 V CA -1.030 61.351 62.300 0.134 0.000 0.840 71 V CB 1.186 33.051 31.823 0.071 0.000 0.994 71 V HN 0.869 nan 8.190 nan 0.000 0.431 72 A N 6.959 129.852 122.820 0.121 0.000 2.289 72 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 72 A C -0.319 177.326 177.584 0.102 0.000 1.208 72 A CA -0.386 51.717 52.037 0.111 0.000 0.845 72 A CB 0.306 19.349 19.000 0.072 0.000 1.125 72 A HN 0.989 nan 8.150 nan 0.000 0.517 73 I N -0.741 119.912 120.570 0.138 0.000 2.646 73 I HA 0.833 5.003 4.170 -0.000 0.000 0.299 73 I C -0.566 175.642 176.117 0.152 0.000 1.036 73 I CA -0.487 60.895 61.300 0.137 0.000 1.074 73 I CB 2.655 40.740 38.000 0.142 0.000 1.258 73 I HN 0.318 nan 8.210 nan 0.000 0.430 74 T N 4.555 119.176 114.554 0.111 0.000 2.965 74 T HA 0.417 4.767 4.350 -0.000 0.000 0.306 74 T C -2.697 172.054 174.700 0.085 0.000 0.991 74 T CA -1.010 61.141 62.100 0.084 0.000 1.001 74 T CB 1.624 70.518 68.868 0.045 0.000 0.984 74 T HN 0.437 nan 8.240 nan 0.000 0.446 75 P HA 0.131 nan 4.420 nan 0.000 0.264 75 P C 0.761 178.093 177.300 0.052 0.000 1.183 75 P CA -0.030 63.122 63.100 0.086 0.000 0.763 75 P CB 0.597 32.356 31.700 0.099 0.000 0.807 76 L N 1.161 122.409 121.223 0.042 0.000 2.156 76 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 76 L C 1.035 177.921 176.870 0.026 0.000 1.095 76 L CA 1.344 56.202 54.840 0.030 0.000 0.770 76 L CB -0.271 41.803 42.059 0.025 0.000 0.914 76 L HN 0.366 nan 8.230 nan 0.000 0.439 77 D N -0.434 119.983 120.400 0.029 0.000 2.460 77 D HA 0.182 4.822 4.640 -0.000 0.000 0.268 77 D C -1.804 174.513 176.300 0.028 0.000 1.153 77 D CA -2.161 51.853 54.000 0.024 0.000 0.929 77 D CB 1.110 41.923 40.800 0.021 0.000 1.015 77 D HN -0.116 nan 8.370 nan 0.000 0.502 78 P HA -0.116 nan 4.420 nan 0.000 0.225 78 P C 1.265 178.578 177.300 0.020 0.000 1.148 78 P CA 0.738 63.852 63.100 0.024 0.000 0.779 78 P CB 0.131 31.839 31.700 0.014 0.000 0.780 79 S N -2.362 113.348 115.700 0.017 0.000 2.507 79 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 79 S C 0.824 175.435 174.600 0.017 0.000 0.988 79 S CA 0.420 58.629 58.200 0.014 0.000 0.944 79 S CB -0.656 62.551 63.200 0.012 0.000 0.762 79 S HN 0.222 nan 8.310 nan 0.000 0.526 80 Q N 1.246 121.059 119.800 0.023 0.000 2.394 80 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 80 Q C -3.042 172.980 176.000 0.036 0.000 1.089 80 Q CA -2.672 53.146 55.803 0.025 0.000 0.812 80 Q CB 1.542 30.294 28.738 0.023 0.000 1.353 80 Q HN 0.133 nan 8.270 nan 0.000 0.438 81 P HA -0.067 nan 4.420 nan 0.000 0.264 81 P C -0.540 176.794 177.300 0.055 0.000 1.193 81 P CA 0.366 63.496 63.100 0.050 0.000 0.763 81 P CB 0.474 32.199 31.700 0.040 0.000 0.810 82 D N 0.615 121.065 120.400 0.083 0.000 2.301 82 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 82 D C 0.381 176.706 176.300 0.041 0.000 0.979 82 D CA -0.090 53.954 54.000 0.074 0.000 0.874 82 D CB -0.563 40.312 40.800 0.124 0.000 0.968 82 D HN 0.254 nan 8.370 nan 0.000 0.510 83 D N -0.585 119.844 120.400 0.048 0.000 2.737 83 D HA -0.285 4.355 4.640 -0.000 0.000 0.233 83 D C 1.355 177.612 176.300 -0.071 0.000 1.155 83 D CA 0.666 54.667 54.000 0.002 0.000 0.667 83 D CB -0.945 39.858 40.800 0.005 0.000 1.060 83 D HN 0.388 nan 8.370 nan 0.000 0.427 84 A N -0.485 122.245 122.820 -0.150 0.000 1.883 84 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 84 A C -0.105 177.290 177.584 -0.315 0.000 1.186 84 A CA 1.656 53.538 52.037 -0.260 0.000 0.624 84 A CB -1.091 17.679 19.000 -0.384 0.000 0.822 84 A HN 0.432 nan 8.150 nan 0.000 0.444 85 P HA -0.128 nan 4.420 nan 0.000 0.215 85 P C 1.696 178.906 177.300 -0.149 0.000 1.153 85 P CA 1.986 64.909 63.100 -0.296 0.000 0.853 85 P CB -0.126 31.419 31.700 -0.259 0.000 0.788 86 A N 0.055 122.815 122.820 -0.101 0.000 1.930 86 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 86 A C 2.185 179.766 177.584 -0.004 0.000 1.175 86 A CA 1.281 53.294 52.037 -0.040 0.000 0.627 86 A CB -0.986 18.000 19.000 -0.024 0.000 0.815 86 A HN 0.091 nan 8.150 nan 0.000 0.443 87 R N -0.612 119.878 120.500 -0.017 0.000 2.189 87 R HA 0.055 4.395 4.340 -0.000 0.000 0.223 87 R C 1.205 177.558 176.300 0.087 0.000 1.092 87 R CA 1.082 57.203 56.100 0.036 0.000 0.989 87 R CB -0.315 29.991 30.300 0.008 0.000 0.876 87 R HN 0.483 nan 8.270 nan 0.000 0.457 88 L N 0.522 121.727 121.223 -0.031 0.000 2.616 88 L HA 0.071 4.411 4.340 -0.000 0.000 0.229 88 L C 2.091 178.832 176.870 -0.215 0.000 1.110 88 L CA 0.058 54.811 54.840 -0.145 0.000 0.884 88 L CB 0.012 41.975 42.059 -0.160 0.000 1.115 88 L HN 0.211 nan 8.230 nan 0.000 0.481 89 E N 0.638 120.795 120.200 -0.072 0.000 2.347 89 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 89 E C 1.758 178.321 176.600 -0.061 0.000 1.008 89 E CA 0.967 57.322 56.400 -0.075 0.000 0.852 89 E CB -0.197 29.479 29.700 -0.040 0.000 0.783 89 E HN 0.648 nan 8.360 nan 0.000 0.505 90 H N 0.901 119.944 119.070 -0.043 0.000 2.547 90 H HA 0.122 4.678 4.556 -0.000 0.000 0.272 90 H C 0.629 175.936 175.328 -0.034 0.000 0.989 90 H CA 0.018 56.045 56.048 -0.034 0.000 1.214 90 H CB -0.415 29.330 29.762 -0.028 0.000 1.389 90 H HN 0.175 nan 8.280 nan 0.000 0.577 91 I N 2.910 123.130 120.570 -0.583 0.000 2.406 91 I HA -0.038 4.132 4.170 -0.000 0.000 0.293 91 I C 0.790 176.795 176.117 -0.188 0.000 1.101 91 I CA 0.228 61.302 61.300 -0.377 0.000 1.334 91 I CB 0.743 38.511 38.000 -0.386 0.000 1.421 91 I HN 0.211 nan 8.210 nan 0.000 0.513 92 E N 3.794 123.926 120.200 -0.114 0.000 2.274 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 92 E C 1.181 177.719 176.600 -0.103 0.000 0.996 92 E CA 0.858 57.211 56.400 -0.078 0.000 0.840 92 E CB 0.183 29.862 29.700 -0.035 0.000 0.772 92 E HN 0.632 nan 8.360 nan 0.000 0.491 93 E N 0.317 120.442 120.200 -0.125 0.000 2.418 93 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 93 E C -0.020 176.482 176.600 -0.162 0.000 1.026 93 E CA 0.269 56.569 56.400 -0.167 0.000 0.862 93 E CB 0.313 29.921 29.700 -0.152 0.000 0.799 93 E HN -0.050 nan 8.360 nan 0.000 0.518 94 V N 2.172 122.003 119.914 -0.138 0.000 2.372 94 V HA 0.003 4.123 4.120 -0.000 0.000 0.261 94 V C 1.287 177.314 176.094 -0.111 0.000 1.055 94 V CA 0.144 62.370 62.300 -0.124 0.000 0.930 94 V CB 0.990 32.736 31.823 -0.128 0.000 1.031 94 V HN 0.200 nan 8.190 nan 0.000 0.479 95 E N 3.880 124.018 120.200 -0.103 0.000 2.216 95 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 95 E C 0.708 177.260 176.600 -0.080 0.000 0.988 95 E CA 0.879 57.231 56.400 -0.080 0.000 0.834 95 E CB 0.437 30.096 29.700 -0.069 0.000 0.772 95 E HN 0.792 nan 8.360 nan 0.000 0.479 96 S N -1.289 114.353 115.700 -0.097 0.000 2.547 96 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 96 S C -1.290 173.152 174.600 -0.263 0.000 1.150 96 S CA -1.012 57.067 58.200 -0.202 0.000 0.850 96 S CB 1.657 64.774 63.200 -0.139 0.000 1.118 96 S HN 0.153 nan 8.310 nan 0.000 0.461 97 C N 2.951 121.961 119.300 -0.483 0.000 2.599 97 C HA 0.784 5.244 4.460 -0.000 0.000 0.354 97 C C -2.069 172.695 174.990 -0.376 0.000 1.092 97 C CA -0.343 58.498 59.018 -0.296 0.000 1.280 97 C CB -0.667 26.965 27.740 -0.180 0.000 1.829 97 C HN 0.852 nan 8.230 nan 0.000 0.454 98 Y N 3.743 124.124 120.300 0.134 0.000 2.409 98 Y HA 0.577 5.127 4.550 -0.000 0.000 0.343 98 Y C 0.758 176.798 175.900 0.233 0.000 0.973 98 Y CA -0.543 57.643 58.100 0.145 0.000 1.064 98 Y CB 1.693 40.210 38.460 0.096 0.000 1.207 98 Y HN 0.714 nan 8.280 nan 0.000 0.452 99 S N 1.939 117.853 115.700 0.357 0.000 2.580 99 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 99 S C -0.369 174.265 174.600 0.056 0.000 1.329 99 S CA -0.595 57.688 58.200 0.138 0.000 1.036 99 S CB 1.001 64.228 63.200 0.047 0.000 0.919 99 S HN 0.786 nan 8.310 nan 0.000 0.515 100 V N -1.521 118.354 119.914 -0.064 0.000 3.007 100 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 100 V C 0.039 176.084 176.094 -0.082 0.000 1.120 100 V CA -1.155 61.117 62.300 -0.047 0.000 0.980 100 V CB 0.991 32.794 31.823 -0.033 0.000 1.033 100 V HN 1.301 nan 8.190 nan 0.000 0.429 101 A N 1.345 124.128 122.820 -0.061 0.000 2.351 101 A HA 0.967 5.287 4.320 -0.000 0.000 0.257 101 A C 0.912 178.462 177.584 -0.058 0.000 1.087 101 A CA 0.542 52.544 52.037 -0.059 0.000 0.798 101 A CB 0.235 19.207 19.000 -0.045 0.000 1.033 101 A HN 2.959 nan 8.150 nan 0.000 0.488 102 G N 0.057 108.825 108.800 -0.053 0.000 2.342 102 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 102 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 102 G C 0.474 175.348 174.900 -0.043 0.000 1.243 102 G CA 0.359 45.432 45.100 -0.045 0.000 1.083 102 G HN 0.752 nan 8.290 nan 0.000 0.500 103 E N 0.274 120.454 120.200 -0.035 0.000 2.047 103 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 103 E C 0.921 177.503 176.600 -0.029 0.000 0.987 103 E CA 1.435 57.819 56.400 -0.027 0.000 0.799 103 E CB 0.016 29.705 29.700 -0.018 0.000 0.752 103 E HN 0.492 nan 8.360 nan 0.000 0.449 104 E N -0.858 119.326 120.200 -0.028 0.000 2.318 104 E HA 0.146 4.496 4.350 -0.000 0.000 0.265 104 E C 0.431 176.986 176.600 -0.075 0.000 1.069 104 E CA -0.066 56.321 56.400 -0.022 0.000 0.893 104 E CB 1.646 31.352 29.700 0.010 0.000 1.076 104 E HN -0.064 nan 8.360 nan 0.000 0.414 105 S N 0.259 115.892 115.700 -0.112 0.000 2.456 105 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 105 S C -0.442 173.801 174.600 -0.596 0.000 1.035 105 S CA 0.461 58.437 58.200 -0.374 0.000 0.940 105 S CB 0.106 63.035 63.200 -0.452 0.000 0.799 105 S HN 0.389 nan 8.310 nan 0.000 0.508 106 Y N -0.308 120.019 120.300 0.044 0.000 2.553 106 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 106 Y C -0.614 175.338 175.900 0.087 0.000 1.019 106 Y CA -1.142 57.000 58.100 0.069 0.000 1.032 106 Y CB 1.426 39.920 38.460 0.057 0.000 1.284 106 Y HN -0.269 nan 8.280 nan 0.000 0.466 107 V N 3.846 123.945 119.914 0.309 0.000 2.588 107 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 107 V C -0.539 175.773 176.094 0.362 0.000 1.042 107 V CA -0.803 61.665 62.300 0.279 0.000 0.877 107 V CB 1.770 33.711 31.823 0.197 0.000 0.996 107 V HN 0.725 nan 8.190 nan 0.000 0.425 108 M N 5.019 124.793 119.600 0.290 0.000 2.464 108 M HA 0.558 5.038 4.480 -0.000 0.000 0.308 108 M C -1.341 175.087 176.300 0.214 0.000 1.127 108 M CA -0.844 54.580 55.300 0.206 0.000 0.913 108 M CB 2.361 35.004 32.600 0.070 0.000 1.689 108 M HN 0.445 nan 8.290 nan 0.000 0.445 109 L N 3.266 124.570 121.223 0.135 0.000 2.275 109 L HA 0.713 5.053 4.340 -0.000 0.000 0.288 109 L C -1.310 175.487 176.870 -0.123 0.000 1.046 109 L CA -0.335 54.454 54.840 -0.085 0.000 0.805 109 L CB 1.340 43.351 42.059 -0.080 0.000 1.193 109 L HN 0.561 nan 8.230 nan 0.000 0.426 110 V N 6.085 125.892 119.914 -0.179 0.000 2.735 110 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 110 V C -0.862 175.119 176.094 -0.189 0.000 1.061 110 V CA -0.730 61.478 62.300 -0.153 0.000 0.913 110 V CB 2.197 33.956 31.823 -0.106 0.000 1.005 110 V HN 0.767 nan 8.190 nan 0.000 0.428 111 R N 4.054 124.417 120.500 -0.229 0.000 2.513 111 R HA 0.768 5.108 4.340 -0.000 0.000 0.301 111 R C -1.196 174.913 176.300 -0.318 0.000 0.968 111 R CA -0.408 55.514 56.100 -0.298 0.000 0.872 111 R CB 1.784 31.793 30.300 -0.484 0.000 1.177 111 R HN 0.632 nan 8.270 nan 0.000 0.444 112 V N -1.945 117.875 119.914 -0.157 0.000 3.181 112 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 112 V C 0.764 176.887 176.094 0.050 0.000 1.214 112 V CA -0.662 61.602 62.300 -0.060 0.000 1.053 112 V CB 1.826 33.619 31.823 -0.050 0.000 1.069 112 V HN 0.675 nan 8.190 nan 0.000 0.441 113 A N 1.211 124.073 122.820 0.070 0.000 1.929 113 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 113 A C 1.215 178.818 177.584 0.031 0.000 1.176 113 A CA 1.579 53.658 52.037 0.069 0.000 0.628 113 A CB -0.570 18.462 19.000 0.053 0.000 0.816 113 A HN 1.991 nan 8.150 nan 0.000 0.444 114 S N -4.433 111.276 115.700 0.016 0.000 2.625 114 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 114 S C 0.727 175.327 174.600 -0.000 0.000 1.161 114 S CA 0.028 58.232 58.200 0.006 0.000 0.820 114 S CB 1.036 64.239 63.200 0.005 0.000 1.137 114 S HN 1.070 nan 8.310 nan 0.000 0.470 115 A N 0.928 123.747 122.820 -0.001 0.000 1.978 115 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 115 A C 2.152 179.735 177.584 -0.002 0.000 1.170 115 A CA 1.435 53.470 52.037 -0.002 0.000 0.636 115 A CB -0.719 18.281 19.000 -0.000 0.000 0.810 115 A HN 0.786 nan 8.150 nan 0.000 0.448 116 R N -1.112 119.388 120.500 -0.001 0.000 2.127 116 R HA 0.110 4.450 4.340 -0.000 0.000 0.217 116 R C 2.434 178.733 176.300 -0.002 0.000 1.074 116 R CA 0.844 56.944 56.100 -0.001 0.000 0.991 116 R CB -0.278 30.023 30.300 0.001 0.000 0.895 116 R HN 0.501 nan 8.270 nan 0.000 0.450 117 A N 1.308 124.127 122.820 -0.002 0.000 1.930 117 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 117 A C 2.030 179.606 177.584 -0.013 0.000 1.175 117 A CA 0.874 52.907 52.037 -0.006 0.000 0.627 117 A CB -0.371 18.628 19.000 -0.001 0.000 0.815 117 A HN 0.222 nan 8.150 nan 0.000 0.443 118 L N 0.193 121.408 121.223 -0.014 0.000 2.012 118 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 118 L C 2.245 179.107 176.870 -0.013 0.000 1.073 118 L CA 2.734 57.562 54.840 -0.019 0.000 0.748 118 L CB -0.646 41.403 42.059 -0.016 0.000 0.891 118 L HN 0.589 nan 8.230 nan 0.000 0.431 119 E N -0.886 119.309 120.200 -0.007 0.000 2.077 119 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 119 E C 1.738 178.335 176.600 -0.005 0.000 0.989 119 E CA 1.467 57.865 56.400 -0.003 0.000 0.800 119 E CB -0.027 29.673 29.700 -0.000 0.000 0.746 119 E HN 0.581 nan 8.360 nan 0.000 0.452 120 D N 0.468 120.865 120.400 -0.006 0.000 2.117 120 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 120 D C 1.995 178.288 176.300 -0.011 0.000 0.987 120 D CA 0.580 54.576 54.000 -0.006 0.000 0.829 120 D CB -0.288 40.509 40.800 -0.005 0.000 0.961 120 D HN 0.173 nan 8.370 nan 0.000 0.460 121 L N 0.511 121.723 121.223 -0.019 0.000 2.017 121 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 121 L C 1.998 178.853 176.870 -0.026 0.000 1.073 121 L CA 1.268 56.090 54.840 -0.030 0.000 0.745 121 L CB -0.570 41.463 42.059 -0.044 0.000 0.894 121 L HN -0.047 nan 8.230 nan 0.000 0.432 122 L N -0.493 120.720 121.223 -0.017 0.000 1.990 122 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 122 L C 2.703 179.570 176.870 -0.005 0.000 1.072 122 L CA 2.052 56.887 54.840 -0.008 0.000 0.755 122 L CB -1.488 40.570 42.059 -0.001 0.000 0.889 122 L HN 0.486 nan 8.230 nan 0.000 0.432 123 Q N -0.399 119.399 119.800 -0.003 0.000 2.084 123 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 123 Q C 2.449 178.448 176.000 -0.000 0.000 0.978 123 Q CA 1.682 57.486 55.803 0.001 0.000 0.844 123 Q CB -0.216 28.523 28.738 0.002 0.000 0.898 123 Q HN 0.357 nan 8.270 nan 0.000 0.426 124 R N -0.398 120.099 120.500 -0.005 0.000 2.075 124 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 124 R C 2.171 178.466 176.300 -0.009 0.000 1.126 124 R CA 1.461 57.559 56.100 -0.004 0.000 0.963 124 R CB -0.325 29.970 30.300 -0.009 0.000 0.858 124 R HN 0.396 nan 8.270 nan 0.000 0.435 125 I N 0.535 121.091 120.570 -0.023 0.000 2.163 125 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 125 I C 2.579 178.689 176.117 -0.011 0.000 1.085 125 I CA 1.492 62.774 61.300 -0.029 0.000 1.347 125 I CB -0.218 37.763 38.000 -0.033 0.000 1.044 125 I HN 0.213 nan 8.210 nan 0.000 0.408 126 R N -0.168 120.332 120.500 -0.001 0.000 2.075 126 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 126 R C 2.324 178.630 176.300 0.010 0.000 1.126 126 R CA 1.924 58.029 56.100 0.008 0.000 0.963 126 R CB -0.632 29.675 30.300 0.011 0.000 0.858 126 R HN 0.345 nan 8.270 nan 0.000 0.435 127 T N 0.274 114.834 114.554 0.010 0.000 2.777 127 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 127 T C 1.853 176.563 174.700 0.017 0.000 1.040 127 T CA 1.740 63.847 62.100 0.013 0.000 1.141 127 T CB -0.240 68.635 68.868 0.013 0.000 0.868 127 T HN 0.297 nan 8.240 nan 0.000 0.444 128 T N 1.780 116.346 114.554 0.020 0.000 2.708 128 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 128 T C 1.997 176.711 174.700 0.023 0.000 1.037 128 T CA 1.339 63.459 62.100 0.035 0.000 1.146 128 T CB -0.274 68.626 68.868 0.054 0.000 0.865 128 T HN 0.422 nan 8.240 nan 0.000 0.435 129 A N 0.292 123.117 122.820 0.009 0.000 2.431 129 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 129 A C 0.712 178.303 177.584 0.011 0.000 1.230 129 A CA -0.036 52.001 52.037 0.000 0.000 0.928 129 A CB -0.240 18.743 19.000 -0.029 0.000 1.006 129 A HN 0.432 nan 8.150 nan 0.000 0.520 130 N N -0.653 118.057 118.700 0.016 0.000 2.681 130 N HA -0.147 4.593 4.740 -0.000 0.000 0.259 130 N C -0.414 175.114 175.510 0.030 0.000 1.066 130 N CA 0.956 54.019 53.050 0.021 0.000 0.717 130 N CB -1.635 36.865 38.487 0.021 0.000 0.885 130 N HN 1.044 nan 8.380 nan 0.000 0.547 131 V N -1.683 118.249 119.914 0.030 0.000 3.102 131 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 131 V C 0.515 176.631 176.094 0.036 0.000 1.135 131 V CA -1.104 61.222 62.300 0.044 0.000 1.022 131 V CB 2.001 33.859 31.823 0.058 0.000 1.056 131 V HN 0.411 nan 8.190 nan 0.000 0.436 132 R N 0.416 120.940 120.500 0.041 0.000 2.549 132 R HA 0.808 5.148 4.340 -0.000 0.000 0.267 132 R C -0.441 175.884 176.300 0.042 0.000 1.045 132 R CA -0.361 55.760 56.100 0.035 0.000 1.115 132 R CB 1.349 31.668 30.300 0.030 0.000 1.121 132 R HN 0.729 nan 8.270 nan 0.000 0.543 133 T N 0.087 114.662 114.554 0.035 0.000 2.916 133 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 133 T C -1.468 173.254 174.700 0.037 0.000 1.031 133 T CA -0.875 61.248 62.100 0.038 0.000 0.993 133 T CB 1.005 69.890 68.868 0.028 0.000 1.045 133 T HN 0.613 nan 8.240 nan 0.000 0.454 134 R N 2.712 123.239 120.500 0.045 0.000 2.514 134 R HA 0.622 4.962 4.340 -0.000 0.000 0.296 134 R C -1.003 175.330 176.300 0.055 0.000 1.012 134 R CA -0.534 55.591 56.100 0.042 0.000 0.897 134 R CB 1.138 31.460 30.300 0.037 0.000 1.184 134 R HN 0.713 nan 8.270 nan 0.000 0.440 135 S N 1.919 117.649 115.700 0.051 0.000 2.501 135 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 135 S C -0.625 174.018 174.600 0.071 0.000 1.096 135 S CA -0.621 57.617 58.200 0.064 0.000 1.063 135 S CB 2.087 65.312 63.200 0.042 0.000 1.042 135 S HN 0.480 nan 8.310 nan 0.000 0.494 136 T N 3.342 117.961 114.554 0.109 0.000 2.809 136 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 136 T C -0.024 174.750 174.700 0.122 0.000 1.015 136 T CA -0.384 61.786 62.100 0.117 0.000 0.954 136 T CB 0.141 69.098 68.868 0.149 0.000 0.950 136 T HN 0.625 nan 8.240 nan 0.000 0.450 137 I N 3.659 124.273 120.570 0.074 0.000 2.496 137 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 137 I C 0.369 176.519 176.117 0.056 0.000 1.080 137 I CA -0.433 60.894 61.300 0.045 0.000 1.404 137 I CB 0.747 38.762 38.000 0.024 0.000 1.403 137 I HN 0.475 nan 8.210 nan 0.000 0.539 138 I N 7.084 127.669 120.570 0.025 0.000 2.416 138 I HA 0.048 4.218 4.170 -0.000 0.000 0.288 138 I C 0.986 177.111 176.117 0.013 0.000 1.051 138 I CA 0.018 61.336 61.300 0.030 0.000 1.375 138 I CB 0.925 38.907 38.000 -0.031 0.000 1.407 138 I HN 0.620 nan 8.210 nan 0.000 0.516 139 L N 4.994 126.235 121.223 0.031 0.000 2.253 139 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 139 L C 0.497 177.348 176.870 -0.032 0.000 1.078 139 L CA 0.556 55.402 54.840 0.010 0.000 0.805 139 L CB -0.173 41.906 42.059 0.033 0.000 0.963 139 L HN 0.647 nan 8.230 nan 0.000 0.459 140 N N -1.617 117.060 118.700 -0.039 0.000 2.446 140 N HA 0.199 4.939 4.740 -0.000 0.000 0.272 140 N C -1.263 174.149 175.510 -0.162 0.000 1.127 140 N CA -0.303 52.637 53.050 -0.184 0.000 0.896 140 N CB 1.872 40.115 38.487 -0.406 0.000 1.658 140 N HN -0.255 nan 8.380 nan 0.000 0.483 141 T N 3.505 117.938 114.554 -0.202 0.000 2.753 141 T HA 0.324 4.674 4.350 -0.000 0.000 0.297 141 T C 0.610 175.193 174.700 -0.195 0.000 0.981 141 T CA -0.152 61.881 62.100 -0.110 0.000 0.956 141 T CB 0.103 68.938 68.868 -0.054 0.000 0.936 141 T HN 0.411 nan 8.240 nan 0.000 0.463 142 F N 1.738 121.587 119.950 -0.168 0.000 2.219 142 F HA 0.200 4.727 4.527 -0.000 0.000 0.294 142 F C 0.470 176.254 175.800 -0.028 0.000 1.086 142 F CA 0.231 58.137 58.000 -0.157 0.000 1.330 142 F CB 0.250 39.069 39.000 -0.301 0.000 1.047 142 F HN 0.623 nan 8.300 nan 0.000 0.495 143 Y N -2.686 117.737 120.300 0.205 0.000 2.641 143 Y HA 0.608 5.158 4.550 -0.000 0.000 0.333 143 Y C -0.542 175.420 175.900 0.103 0.000 1.174 143 Y CA -1.965 56.206 58.100 0.119 0.000 1.057 143 Y CB 0.731 39.254 38.460 0.104 0.000 1.322 143 Y HN -0.165 nan 8.280 nan 0.000 0.457 144 S N -1.268 114.584 115.700 0.253 0.000 2.752 144 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 144 S C -0.902 173.792 174.600 0.156 0.000 1.189 144 S CA -0.508 57.799 58.200 0.177 0.000 0.835 144 S CB 1.626 64.893 63.200 0.111 0.000 1.192 144 S HN 0.905 nan 8.310 nan 0.000 0.506 145 D N 0.283 120.758 120.400 0.126 0.000 2.983 145 D HA -0.141 4.499 4.640 -0.000 0.000 0.225 145 D C -0.528 175.827 176.300 0.092 0.000 1.174 145 D CA 0.895 54.954 54.000 0.098 0.000 0.831 145 D CB -0.828 40.020 40.800 0.080 0.000 1.104 145 D HN 0.543 nan 8.370 nan 0.000 0.421 146 R N 1.054 121.620 120.500 0.110 0.000 2.248 146 R HA 0.251 4.591 4.340 -0.000 0.000 0.337 146 R C 0.482 176.836 176.300 0.090 0.000 1.085 146 R CA 0.112 56.267 56.100 0.093 0.000 0.934 146 R CB 0.569 30.921 30.300 0.086 0.000 1.034 146 R HN 0.191 nan 8.270 nan 0.000 0.465 147 Q N 1.994 121.842 119.800 0.079 0.000 2.278 147 Q HA 0.118 4.458 4.340 -0.000 0.000 0.257 147 Q C -0.834 175.235 176.000 0.115 0.000 0.928 147 Q CA -0.504 55.347 55.803 0.080 0.000 0.932 147 Q CB 1.364 30.128 28.738 0.044 0.000 1.221 147 Q HN 0.429 nan 8.270 nan 0.000 0.434 148 H N 3.402 122.480 119.070 0.013 0.000 2.504 148 H HA 0.301 4.857 4.556 -0.000 0.000 0.322 148 H C -1.072 174.259 175.328 0.005 0.000 1.055 148 H CA -0.707 55.344 56.048 0.006 0.000 1.231 148 H CB 0.544 30.308 29.762 0.004 0.000 1.417 148 H HN 0.443 nan 8.280 nan 0.000 0.472 149 I N 8.179 128.477 120.570 -0.453 0.000 2.371 149 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 149 I C -1.973 173.823 176.117 -0.534 0.000 1.031 149 I CA -2.170 58.902 61.300 -0.380 0.000 1.180 149 I CB 0.242 38.141 38.000 -0.169 0.000 1.336 149 I HN 0.573 nan 8.210 nan 0.000 0.467 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.934 63.100 -0.278 0.000 0.800 150 P CB 0.000 31.639 31.700 -0.102 0.000 0.726