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 1y35_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVFPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 H N 1.686 120.727 119.070 -0.048 0.000 2.452 2 H HA 0.564 5.121 4.556 0.002 0.000 0.240 2 H C -1.435 173.865 175.328 -0.046 0.000 1.498 2 H CA -0.028 55.996 56.048 -0.041 0.000 1.142 2 H CB 0.213 29.956 29.762 -0.031 0.000 1.599 2 H HN 0.367 nan 8.280 nan 0.000 0.527 3 L N 1.703 122.766 121.223 -0.267 0.000 2.309 3 L HA 0.223 4.565 4.340 0.002 0.000 0.282 3 L C 0.588 177.275 176.870 -0.305 0.000 1.036 3 L CA -0.567 54.114 54.840 -0.266 0.000 0.806 3 L CB 1.895 43.849 42.059 -0.176 0.000 1.220 3 L HN 0.247 nan 8.230 nan 0.000 0.429 4 T N 4.297 118.682 114.554 -0.281 0.000 2.907 4 T HA 0.115 4.466 4.350 0.002 0.000 0.298 4 T C -1.542 173.077 174.700 -0.136 0.000 1.017 4 T CA -1.054 60.924 62.100 -0.204 0.000 1.118 4 T CB 1.265 70.037 68.868 -0.159 0.000 0.948 4 T HN 0.438 nan 8.240 nan 0.000 0.531 5 P HA -0.157 nan 4.420 nan 0.000 0.217 5 P C 1.028 178.285 177.300 -0.071 0.000 1.151 5 P CA 1.271 64.324 63.100 -0.079 0.000 0.849 5 P CB 0.288 31.953 31.700 -0.059 0.000 0.787 6 E N -0.125 120.034 120.200 -0.068 0.000 2.106 6 E HA -0.141 4.210 4.350 0.002 0.000 0.192 6 E C 2.055 178.616 176.600 -0.065 0.000 0.984 6 E CA 1.040 57.407 56.400 -0.056 0.000 0.806 6 E CB -0.680 28.991 29.700 -0.047 0.000 0.750 6 E HN 0.449 nan 8.360 nan 0.000 0.458 7 E N 0.626 120.773 120.200 -0.089 0.000 2.107 7 E HA -0.099 4.253 4.350 0.002 0.000 0.191 7 E C 1.821 178.348 176.600 -0.121 0.000 0.982 7 E CA 0.694 57.031 56.400 -0.104 0.000 0.809 7 E CB 0.003 29.628 29.700 -0.125 0.000 0.756 7 E HN 0.181 nan 8.360 nan 0.000 0.459 8 K N 0.787 121.115 120.400 -0.120 0.000 2.026 8 K HA -0.129 4.192 4.320 0.002 0.000 0.208 8 K C 2.509 179.055 176.600 -0.091 0.000 1.048 8 K CA 1.575 57.789 56.287 -0.122 0.000 0.929 8 K CB -0.280 32.156 32.500 -0.107 0.000 0.713 8 K HN 0.051 nan 8.250 nan 0.000 0.439 9 S N 1.032 116.694 115.700 -0.063 0.000 2.402 9 S HA -0.084 4.387 4.470 0.002 0.000 0.229 9 S C 2.255 176.848 174.600 -0.011 0.000 1.021 9 S CA 0.959 59.140 58.200 -0.032 0.000 0.974 9 S CB -0.121 63.063 63.200 -0.026 0.000 0.800 9 S HN 0.296 nan 8.310 nan 0.000 0.484 10 A N 1.355 124.162 122.820 -0.020 0.000 1.898 10 A HA 0.137 4.458 4.320 0.002 0.000 0.216 10 A C 2.415 180.041 177.584 0.070 0.000 1.181 10 A CA 1.480 53.528 52.037 0.018 0.000 0.620 10 A CB -1.131 17.872 19.000 0.005 0.000 0.819 10 A HN 0.454 nan 8.150 nan 0.000 0.442 11 V N -0.609 119.281 119.914 -0.041 0.000 2.233 11 V HA -0.262 3.859 4.120 0.002 0.000 0.247 11 V C 2.734 178.890 176.094 0.103 0.000 1.050 11 V CA 2.608 64.810 62.300 -0.163 0.000 1.010 11 V CB -1.309 30.234 31.823 -0.466 0.000 0.637 11 V HN 0.585 nan 8.190 nan 0.000 0.444 12 T N -0.022 114.550 114.554 0.030 0.000 2.653 12 T HA -0.264 4.087 4.350 0.002 0.000 0.268 12 T C 1.904 176.703 174.700 0.165 0.000 1.035 12 T CA 2.029 64.181 62.100 0.088 0.000 1.154 12 T CB -0.416 68.459 68.868 0.011 0.000 0.862 12 T HN 0.587 nan 8.240 nan 0.000 0.441 13 A N 0.876 123.767 122.820 0.118 0.000 2.014 13 A HA 0.093 4.414 4.320 0.002 0.000 0.218 13 A C 2.217 179.863 177.584 0.103 0.000 1.163 13 A CA 0.849 52.946 52.037 0.099 0.000 0.652 13 A CB -0.494 18.540 19.000 0.058 0.000 0.808 13 A HN 0.460 nan 8.150 nan 0.000 0.449 14 L N -1.424 119.884 121.223 0.141 0.000 2.162 14 L HA -0.039 4.303 4.340 0.002 0.000 0.205 14 L C 2.093 179.001 176.870 0.062 0.000 1.086 14 L CA 1.416 56.243 54.840 -0.021 0.000 0.778 14 L CB -1.033 41.020 42.059 -0.009 0.000 0.928 14 L HN 0.753 nan 8.230 nan 0.000 0.446 15 W N 1.209 122.567 121.300 0.098 0.000 2.342 15 W HA -0.202 4.459 4.660 0.002 0.000 0.297 15 W C 1.926 178.514 176.519 0.115 0.000 1.213 15 W CA 1.439 58.874 57.345 0.150 0.000 1.251 15 W CB -0.247 29.334 29.460 0.202 0.000 1.136 15 W HN 0.350 nan 8.180 nan 0.000 0.526 16 G N 0.611 109.517 108.800 0.177 0.000 2.450 16 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 16 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 16 G C 1.435 176.347 174.900 0.021 0.000 1.130 16 G CA 0.807 45.959 45.100 0.086 0.000 0.760 16 G HN 0.266 nan 8.290 nan 0.000 0.557 17 K N -0.190 120.234 120.400 0.041 0.000 2.404 17 K HA 0.234 4.555 4.320 0.002 0.000 0.194 17 K C -0.062 176.617 176.600 0.131 0.000 1.023 17 K CA -0.302 56.060 56.287 0.124 0.000 1.094 17 K CB 0.875 33.551 32.500 0.294 0.000 0.841 17 K HN 0.141 nan 8.250 nan 0.000 0.523 18 V N 2.452 122.308 119.914 -0.097 0.000 2.509 18 V HA 0.056 4.177 4.120 0.002 0.000 0.284 18 V C 0.125 176.050 176.094 -0.283 0.000 1.047 18 V CA -0.940 61.198 62.300 -0.270 0.000 0.952 18 V CB 1.293 32.623 31.823 -0.821 0.000 0.988 18 V HN 0.223 nan 8.190 nan 0.000 0.469 19 N N 4.133 122.698 118.700 -0.225 0.000 2.469 19 N HA 0.134 4.876 4.740 0.002 0.000 0.239 19 N C 0.681 176.077 175.510 -0.189 0.000 1.053 19 N CA -0.067 52.885 53.050 -0.162 0.000 0.937 19 N CB 1.641 40.062 38.487 -0.109 0.000 1.163 19 N HN 0.393 nan 8.380 nan 0.000 0.509 20 V N 3.091 122.907 119.914 -0.163 0.000 2.594 20 V HA -0.208 3.913 4.120 0.002 0.000 0.253 20 V C 1.271 177.331 176.094 -0.056 0.000 1.069 20 V CA 1.534 63.773 62.300 -0.101 0.000 1.082 20 V CB -0.364 31.458 31.823 -0.002 0.000 0.680 20 V HN 0.551 nan 8.190 nan 0.000 0.469 21 D N 0.098 120.468 120.400 -0.049 0.000 2.084 21 D HA -0.154 4.487 4.640 0.002 0.000 0.194 21 D C 2.270 178.549 176.300 -0.035 0.000 0.990 21 D CA 1.504 55.487 54.000 -0.029 0.000 0.826 21 D CB -0.158 40.628 40.800 -0.023 0.000 0.971 21 D HN 0.519 nan 8.370 nan 0.000 0.453 22 E N 0.045 120.216 120.200 -0.048 0.000 2.046 22 E HA -0.078 4.274 4.350 0.002 0.000 0.190 22 E C 2.276 178.843 176.600 -0.055 0.000 0.982 22 E CA 0.577 56.959 56.400 -0.031 0.000 0.800 22 E CB 0.056 29.752 29.700 -0.007 0.000 0.756 22 E HN 0.072 nan 8.360 nan 0.000 0.449 23 V N 1.017 120.843 119.914 -0.146 0.000 2.427 23 V HA -0.166 3.956 4.120 0.002 0.000 0.248 23 V C 2.318 178.343 176.094 -0.115 0.000 1.051 23 V CA 1.897 64.065 62.300 -0.221 0.000 1.048 23 V CB -0.860 30.746 31.823 -0.361 0.000 0.666 23 V HN 0.383 nan 8.190 nan 0.000 0.456 24 G N 0.190 108.946 108.800 -0.074 0.000 2.421 24 G HA2 -0.136 3.826 3.960 0.002 0.000 0.216 24 G HA3 -0.136 3.826 3.960 0.002 0.000 0.216 24 G C 1.635 176.515 174.900 -0.033 0.000 1.171 24 G CA 0.909 45.984 45.100 -0.041 0.000 0.775 24 G HN 0.563 nan 8.290 nan 0.000 0.543 25 G N 0.139 108.924 108.800 -0.024 0.000 2.421 25 G HA2 -0.141 3.820 3.960 0.002 0.000 0.216 25 G HA3 -0.141 3.820 3.960 0.002 0.000 0.216 25 G C 1.583 176.478 174.900 -0.008 0.000 1.171 25 G CA 1.080 46.173 45.100 -0.010 0.000 0.775 25 G HN 0.480 nan 8.290 nan 0.000 0.543 26 E N 0.246 120.444 120.200 -0.004 0.000 2.072 26 E HA -0.046 4.306 4.350 0.002 0.000 0.191 26 E C 2.917 179.514 176.600 -0.006 0.000 0.985 26 E CA 0.750 57.157 56.400 0.011 0.000 0.801 26 E CB -0.121 29.619 29.700 0.066 0.000 0.750 26 E HN 0.355 nan 8.360 nan 0.000 0.452 27 A N 1.030 123.836 122.820 -0.024 0.000 1.858 27 A HA -0.182 4.139 4.320 0.002 0.000 0.216 27 A C 2.127 179.703 177.584 -0.013 0.000 1.190 27 A CA 1.141 53.161 52.037 -0.028 0.000 0.617 27 A CB -0.652 18.313 19.000 -0.059 0.000 0.827 27 A HN 0.291 nan 8.150 nan 0.000 0.443 28 L N -0.136 121.077 121.223 -0.017 0.000 2.093 28 L HA 0.007 4.348 4.340 0.002 0.000 0.208 28 L C 2.425 179.281 176.870 -0.023 0.000 1.085 28 L CA 2.089 56.920 54.840 -0.015 0.000 0.755 28 L CB -0.740 41.304 42.059 -0.024 0.000 0.904 28 L HN 0.331 nan 8.230 nan 0.000 0.435 29 G N -1.186 107.602 108.800 -0.020 0.000 2.402 29 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 29 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 29 G C 1.756 176.640 174.900 -0.026 0.000 1.162 29 G CA 0.564 45.652 45.100 -0.021 0.000 0.777 29 G HN 0.313 nan 8.290 nan 0.000 0.539 30 R N -0.606 119.880 120.500 -0.025 0.000 2.105 30 R HA -0.014 4.327 4.340 0.002 0.000 0.239 30 R C 2.491 178.770 176.300 -0.035 0.000 1.135 30 R CA 1.117 57.192 56.100 -0.042 0.000 0.967 30 R CB -0.477 29.798 30.300 -0.041 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.442 31 L N 1.084 122.319 121.223 0.020 0.000 1.990 31 L HA -0.196 4.145 4.340 0.002 0.000 0.213 31 L C 1.910 178.798 176.870 0.030 0.000 1.072 31 L CA 1.761 56.654 54.840 0.090 0.000 0.755 31 L CB -0.315 41.801 42.059 0.095 0.000 0.889 31 L HN 0.167 nan 8.230 nan 0.000 0.432 32 L N -1.653 119.572 121.223 0.003 0.000 2.275 32 L HA -0.159 4.182 4.340 0.002 0.000 0.215 32 L C 2.195 179.033 176.870 -0.054 0.000 1.119 32 L CA 0.602 55.439 54.840 -0.005 0.000 0.790 32 L CB -0.488 41.575 42.059 0.006 0.000 0.919 32 L HN 0.208 nan 8.230 nan 0.000 0.443 33 V N -1.373 118.490 119.914 -0.085 0.000 2.492 33 V HA -0.100 4.021 4.120 0.002 0.000 0.241 33 V C 2.259 178.225 176.094 -0.214 0.000 1.041 33 V CA 0.775 63.006 62.300 -0.115 0.000 1.057 33 V CB 0.527 32.295 31.823 -0.092 0.000 0.711 33 V HN 0.117 nan 8.190 nan 0.000 0.468 34 V N -0.902 118.808 119.914 -0.339 0.000 2.379 34 V HA -0.057 4.065 4.120 0.002 0.000 0.245 34 V C 0.960 176.459 176.094 -0.992 0.000 1.044 34 V CA 1.477 63.373 62.300 -0.673 0.000 1.036 34 V CB -0.535 30.778 31.823 -0.850 0.000 0.664 34 V HN 0.493 nan 8.190 nan 0.000 0.453 35 F N 0.729 120.443 119.950 -0.394 0.000 2.389 35 F HA 0.417 4.944 4.527 0.002 0.000 0.327 35 F C -1.436 173.874 175.800 -0.817 0.000 1.204 35 F CA -2.760 54.670 58.000 -0.949 0.000 1.209 35 F CB 0.168 38.495 39.000 -1.121 0.000 1.460 35 F HN 0.063 nan 8.300 nan 0.000 0.537 36 P HA -0.237 nan 4.420 nan 0.000 0.218 36 P C 1.461 178.779 177.300 0.029 0.000 1.146 36 P CA 1.761 64.825 63.100 -0.060 0.000 0.820 36 P CB -0.197 31.540 31.700 0.061 0.000 0.778 37 W N 0.616 121.977 121.300 0.101 0.000 2.525 37 W HA -0.042 4.619 4.660 0.002 0.000 0.259 37 W C 1.540 178.086 176.519 0.045 0.000 1.253 37 W CA 1.369 58.742 57.345 0.046 0.000 1.262 37 W CB -2.394 27.086 29.460 0.033 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.607 38 T N -1.492 112.986 114.554 -0.126 0.000 3.113 38 T HA -0.122 4.229 4.350 0.002 0.000 0.263 38 T C 1.415 176.241 174.700 0.210 0.000 1.143 38 T CA 1.245 63.410 62.100 0.108 0.000 1.090 38 T CB -0.488 68.434 68.868 0.090 0.000 0.922 38 T HN 0.477 nan 8.240 nan 0.000 0.521 39 Q N 1.065 120.936 119.800 0.117 0.000 2.436 39 Q HA -0.011 4.331 4.340 0.002 0.000 0.209 39 Q C 2.457 178.433 176.000 -0.039 0.000 0.965 39 Q CA 0.669 56.558 55.803 0.142 0.000 0.910 39 Q CB -0.292 28.500 28.738 0.091 0.000 0.980 39 Q HN 0.748 nan 8.270 nan 0.000 0.491 40 R N 0.033 120.402 120.500 -0.218 0.000 2.249 40 R HA -0.127 4.214 4.340 0.002 0.000 0.230 40 R C 0.818 176.747 176.300 -0.619 0.000 1.121 40 R CA 1.328 57.169 56.100 -0.431 0.000 0.997 40 R CB -0.306 29.635 30.300 -0.598 0.000 0.867 40 R HN 0.228 nan 8.270 nan 0.000 0.465 41 F N -0.385 119.284 119.950 -0.469 0.000 2.749 41 F HA 0.286 4.814 4.527 0.002 0.000 0.300 41 F C 0.371 175.554 175.800 -1.027 0.000 1.103 41 F CA -0.200 57.322 58.000 -0.798 0.000 1.342 41 F CB 0.442 38.780 39.000 -1.103 0.000 1.098 41 F HN -0.137 nan 8.300 nan 0.000 0.586 42 F N -0.033 119.784 119.950 -0.223 0.000 2.739 42 F HA 0.293 4.822 4.527 0.002 0.000 0.345 42 F C 1.223 176.851 175.800 -0.287 0.000 1.373 42 F CA -0.451 57.192 58.000 -0.596 0.000 1.160 42 F CB 0.092 38.587 39.000 -0.842 0.000 1.137 42 F HN -0.143 nan 8.300 nan 0.000 0.524 43 E N 0.179 120.362 120.200 -0.028 0.000 2.158 43 E HA -0.116 4.235 4.350 0.002 0.000 0.191 43 E C 2.203 178.875 176.600 0.120 0.000 0.982 43 E CA 1.240 57.662 56.400 0.037 0.000 0.823 43 E CB -0.071 29.631 29.700 0.002 0.000 0.766 43 E HN 0.432 nan 8.360 nan 0.000 0.468 44 S N -0.190 115.615 115.700 0.175 0.000 2.555 44 S HA 0.021 4.493 4.470 0.002 0.000 0.230 44 S C 1.768 176.608 174.600 0.400 0.000 0.978 44 S CA 0.156 58.507 58.200 0.251 0.000 0.934 44 S CB -0.666 62.676 63.200 0.236 0.000 0.766 44 S HN 0.194 nan 8.310 nan 0.000 0.533 45 F N 2.049 122.055 119.950 0.094 0.000 2.456 45 F HA 0.305 4.834 4.527 0.002 0.000 0.298 45 F C 2.013 177.843 175.800 0.049 0.000 1.104 45 F CA 0.130 58.173 58.000 0.072 0.000 1.435 45 F CB 0.010 39.058 39.000 0.079 0.000 1.078 45 F HN 0.602 nan 8.300 nan 0.000 0.546 46 G N 0.424 109.365 108.800 0.235 0.000 2.395 46 G HA2 -0.225 3.737 3.960 0.002 0.000 0.201 46 G HA3 -0.225 3.737 3.960 0.002 0.000 0.201 46 G C -1.520 173.445 174.900 0.109 0.000 1.206 46 G CA -0.409 44.772 45.100 0.135 0.000 1.210 46 G HN 0.122 nan 8.290 nan 0.000 0.557 47 D N 1.111 121.560 120.400 0.081 0.000 2.339 47 D HA 0.545 5.187 4.640 0.002 0.000 0.241 47 D C 0.955 177.293 176.300 0.062 0.000 1.183 47 D CA -0.144 53.892 54.000 0.060 0.000 0.859 47 D CB 0.270 41.095 40.800 0.042 0.000 1.067 47 D HN 0.501 nan 8.370 nan 0.000 0.484 48 L N 2.919 124.177 121.223 0.058 0.000 3.289 48 L HA 0.222 4.564 4.340 0.002 0.000 0.291 48 L C 1.468 178.358 176.870 0.033 0.000 1.279 48 L CA -0.315 54.556 54.840 0.051 0.000 1.025 48 L CB 0.420 42.519 42.059 0.067 0.000 1.413 48 L HN 0.234 nan 8.230 nan 0.000 0.593 49 S N -0.245 115.472 115.700 0.029 0.000 2.447 49 S HA -0.030 4.441 4.470 0.002 0.000 0.233 49 S C 1.029 175.636 174.600 0.012 0.000 1.006 49 S CA 1.271 59.483 58.200 0.020 0.000 0.957 49 S CB -0.196 63.015 63.200 0.019 0.000 0.773 49 S HN 0.694 nan 8.310 nan 0.000 0.507 50 T N -2.765 111.795 114.554 0.009 0.000 2.868 50 T HA 0.434 4.785 4.350 0.002 0.000 0.306 50 T C -2.845 171.852 174.700 -0.005 0.000 1.224 50 T CA -1.839 60.261 62.100 -0.000 0.000 1.012 50 T CB 1.696 70.564 68.868 -0.000 0.000 1.221 50 T HN -0.325 nan 8.240 nan 0.000 0.499 51 P HA -0.149 nan 4.420 nan 0.000 0.214 51 P C 1.164 178.455 177.300 -0.015 0.000 1.169 51 P CA 1.510 64.596 63.100 -0.023 0.000 0.908 51 P CB -0.051 31.630 31.700 -0.032 0.000 0.791 52 D N -0.328 120.065 120.400 -0.012 0.000 2.116 52 D HA -0.193 4.448 4.640 0.002 0.000 0.193 52 D C 1.905 178.205 176.300 -0.000 0.000 0.998 52 D CA 1.833 55.829 54.000 -0.008 0.000 0.836 52 D CB -0.883 39.913 40.800 -0.007 0.000 0.951 52 D HN 0.152 nan 8.370 nan 0.000 0.449 53 A N 0.760 123.583 122.820 0.004 0.000 2.015 53 A HA -0.041 4.281 4.320 0.002 0.000 0.219 53 A C 2.538 180.134 177.584 0.021 0.000 1.163 53 A CA 0.820 52.865 52.037 0.014 0.000 0.646 53 A CB -0.356 18.654 19.000 0.018 0.000 0.806 53 A HN 0.157 nan 8.150 nan 0.000 0.448 54 V N -0.376 119.547 119.914 0.015 0.000 2.331 54 V HA -0.163 3.958 4.120 0.002 0.000 0.242 54 V C 2.530 178.631 176.094 0.013 0.000 1.034 54 V CA 1.608 63.920 62.300 0.019 0.000 1.027 54 V CB -0.564 31.264 31.823 0.007 0.000 0.667 54 V HN 0.461 nan 8.190 nan 0.000 0.457 55 M N 0.783 120.384 119.600 0.001 0.000 2.279 55 M HA -0.055 4.426 4.480 0.002 0.000 0.264 55 M C 2.122 178.423 176.300 0.001 0.000 1.062 55 M CA 1.920 57.218 55.300 -0.003 0.000 1.099 55 M CB -1.705 30.889 32.600 -0.010 0.000 1.394 55 M HN 0.440 nan 8.290 nan 0.000 0.426 56 G N -0.117 108.684 108.800 0.003 0.000 2.603 56 G HA2 -0.102 3.859 3.960 0.002 0.000 0.214 56 G HA3 -0.102 3.859 3.960 0.002 0.000 0.214 56 G C 0.781 175.683 174.900 0.004 0.000 1.140 56 G CA -0.221 44.880 45.100 0.002 0.000 0.800 56 G HN 0.429 nan 8.290 nan 0.000 0.533 57 N N 1.788 120.497 118.700 0.015 0.000 2.429 57 N HA 0.046 4.787 4.740 0.002 0.000 0.271 57 N C -1.016 174.493 175.510 -0.001 0.000 1.272 57 N CA -1.332 51.729 53.050 0.019 0.000 0.921 57 N CB 1.846 40.366 38.487 0.056 0.000 1.128 57 N HN 0.039 nan 8.380 nan 0.000 0.481 58 P HA -0.138 nan 4.420 nan 0.000 0.218 58 P C 0.850 178.095 177.300 -0.092 0.000 1.149 58 P CA 1.241 64.314 63.100 -0.045 0.000 0.817 58 P CB 0.449 32.121 31.700 -0.046 0.000 0.785 59 K N -0.327 119.977 120.400 -0.159 0.000 2.097 59 K HA -0.045 4.276 4.320 0.002 0.000 0.205 59 K C 2.103 178.505 176.600 -0.329 0.000 1.050 59 K CA 0.888 56.927 56.287 -0.414 0.000 0.938 59 K CB -0.441 31.610 32.500 -0.749 0.000 0.718 59 K HN -0.011 nan 8.250 nan 0.000 0.442 60 V N 1.287 121.186 119.914 -0.024 0.000 2.307 60 V HA -0.234 3.887 4.120 0.002 0.000 0.245 60 V C 1.892 178.027 176.094 0.068 0.000 1.045 60 V CA 1.705 64.089 62.300 0.140 0.000 1.024 60 V CB -0.228 31.665 31.823 0.117 0.000 0.651 60 V HN 0.228 nan 8.190 nan 0.000 0.449 61 K N 0.452 120.862 120.400 0.017 0.000 2.097 61 K HA -0.076 4.245 4.320 0.002 0.000 0.206 61 K C 2.141 178.746 176.600 0.009 0.000 1.049 61 K CA 1.544 57.835 56.287 0.006 0.000 0.933 61 K CB -0.508 31.988 32.500 -0.006 0.000 0.717 61 K HN 0.478 nan 8.250 nan 0.000 0.442 62 A N -0.108 122.711 122.820 -0.002 0.000 1.970 62 A HA -0.142 4.179 4.320 0.002 0.000 0.216 62 A C 1.914 179.535 177.584 0.062 0.000 1.170 62 A CA 1.440 53.480 52.037 0.006 0.000 0.645 62 A CB -0.563 18.419 19.000 -0.030 0.000 0.816 62 A HN 0.369 nan 8.150 nan 0.000 0.447 63 H N -0.192 118.878 119.070 -0.000 0.000 2.395 63 H HA 0.049 4.606 4.556 0.002 0.000 0.299 63 H C 2.126 177.503 175.328 0.080 0.000 1.070 63 H CA 1.533 57.636 56.048 0.092 0.000 1.356 63 H CB -0.488 29.421 29.762 0.244 0.000 1.401 63 H HN 0.314 nan 8.280 nan 0.000 0.524 64 G N 0.554 109.356 108.800 0.004 0.000 2.440 64 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 64 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 64 G C 1.726 176.599 174.900 -0.044 0.000 1.154 64 G CA 0.718 45.789 45.100 -0.047 0.000 0.767 64 G HN 0.384 nan 8.290 nan 0.000 0.552 65 K N 0.465 120.855 120.400 -0.015 0.000 2.155 65 K HA -0.010 4.311 4.320 0.002 0.000 0.203 65 K C 2.393 179.006 176.600 0.020 0.000 1.052 65 K CA 1.177 57.469 56.287 0.007 0.000 0.948 65 K CB -0.128 32.379 32.500 0.012 0.000 0.728 65 K HN 0.289 nan 8.250 nan 0.000 0.448 66 K N 0.283 120.680 120.400 -0.005 0.000 2.057 66 K HA -0.071 4.251 4.320 0.002 0.000 0.206 66 K C 1.942 178.549 176.600 0.011 0.000 1.050 66 K CA 0.951 57.246 56.287 0.013 0.000 0.935 66 K CB 0.107 32.620 32.500 0.022 0.000 0.715 66 K HN -0.081 nan 8.250 nan 0.000 0.439 67 V N 1.402 121.267 119.914 -0.082 0.000 2.261 67 V HA -0.241 3.880 4.120 0.002 0.000 0.246 67 V C 2.250 178.398 176.094 0.090 0.000 1.047 67 V CA 1.419 63.701 62.300 -0.029 0.000 1.015 67 V CB -0.324 31.414 31.823 -0.142 0.000 0.642 67 V HN 0.402 nan 8.190 nan 0.000 0.446 68 L N 0.226 121.502 121.223 0.088 0.000 2.275 68 L HA -0.061 4.280 4.340 0.002 0.000 0.215 68 L C 2.423 179.484 176.870 0.319 0.000 1.119 68 L CA 1.745 56.707 54.840 0.203 0.000 0.790 68 L CB -1.442 40.696 42.059 0.132 0.000 0.919 68 L HN 0.493 nan 8.230 nan 0.000 0.443 69 G N -0.181 108.743 108.800 0.207 0.000 2.524 69 G HA2 -0.294 3.667 3.960 0.002 0.000 0.215 69 G HA3 -0.294 3.667 3.960 0.002 0.000 0.215 69 G C 1.740 176.779 174.900 0.231 0.000 1.239 69 G CA 0.953 46.172 45.100 0.199 0.000 0.798 69 G HN 0.460 nan 8.290 nan 0.000 0.557 70 A N 0.220 123.166 122.820 0.209 0.000 1.948 70 A HA -0.065 4.256 4.320 0.002 0.000 0.220 70 A C 2.225 180.008 177.584 0.332 0.000 1.177 70 A CA 1.920 54.098 52.037 0.235 0.000 0.636 70 A CB -0.619 18.531 19.000 0.251 0.000 0.815 70 A HN 0.500 nan 8.150 nan 0.000 0.449 71 F N 0.469 120.526 119.950 0.178 0.000 2.075 71 F HA -0.137 4.391 4.527 0.002 0.000 0.297 71 F C 2.690 178.548 175.800 0.098 0.000 1.113 71 F CA 1.911 59.994 58.000 0.138 0.000 1.218 71 F CB -0.492 38.539 39.000 0.052 0.000 0.984 71 F HN 0.211 nan 8.300 nan 0.000 0.472 72 S N 0.151 116.098 115.700 0.412 0.000 2.374 72 S HA -0.244 4.228 4.470 0.002 0.000 0.227 72 S C 1.650 176.318 174.600 0.113 0.000 1.037 72 S CA 1.963 60.367 58.200 0.339 0.000 1.024 72 S CB -0.610 62.970 63.200 0.633 0.000 0.861 72 S HN 0.518 nan 8.310 nan 0.000 0.456 73 D N 0.270 120.734 120.400 0.107 0.000 2.224 73 D HA 0.029 4.671 4.640 0.002 0.000 0.205 73 D C 1.982 178.270 176.300 -0.020 0.000 0.965 73 D CA 1.012 55.043 54.000 0.051 0.000 0.852 73 D CB -0.870 39.948 40.800 0.029 0.000 0.947 73 D HN 0.520 nan 8.370 nan 0.000 0.494 74 G N 0.486 109.221 108.800 -0.108 0.000 2.471 74 G HA2 -0.135 3.826 3.960 0.002 0.000 0.219 74 G HA3 -0.135 3.826 3.960 0.002 0.000 0.219 74 G C 1.524 176.320 174.900 -0.173 0.000 1.125 74 G CA -0.017 44.969 45.100 -0.190 0.000 0.775 74 G HN 0.269 nan 8.290 nan 0.000 0.548 75 L N 0.430 121.492 121.223 -0.268 0.000 2.622 75 L HA 0.148 4.489 4.340 0.002 0.000 0.233 75 L C 2.673 179.442 176.870 -0.169 0.000 1.156 75 L CA 0.452 55.104 54.840 -0.314 0.000 0.866 75 L CB 0.061 41.822 42.059 -0.496 0.000 0.980 75 L HN 0.314 nan 8.230 nan 0.000 0.448 76 A N -1.742 121.036 122.820 -0.070 0.000 2.348 76 A HA 0.077 4.398 4.320 0.002 0.000 0.224 76 A C 0.425 177.784 177.584 -0.375 0.000 1.227 76 A CA 0.064 52.007 52.037 -0.157 0.000 0.885 76 A CB -0.240 18.684 19.000 -0.128 0.000 0.933 76 A HN 0.463 nan 8.150 nan 0.000 0.506 77 H N -1.471 117.499 119.070 -0.167 0.000 2.790 77 H HA 0.288 4.845 4.556 0.002 0.000 0.232 77 H C 0.605 175.841 175.328 -0.154 0.000 1.313 77 H CA -0.617 55.336 56.048 -0.160 0.000 1.011 77 H CB 0.052 29.698 29.762 -0.193 0.000 2.105 77 H HN 0.169 nan 8.280 nan 0.000 0.580 78 L N 0.527 121.707 121.223 -0.072 0.000 2.447 78 L HA -0.094 4.248 4.340 0.002 0.000 0.225 78 L C 0.788 177.615 176.870 -0.073 0.000 1.148 78 L CA 1.612 56.393 54.840 -0.098 0.000 0.808 78 L CB 0.063 42.038 42.059 -0.141 0.000 0.928 78 L HN 0.383 nan 8.230 nan 0.000 0.448 79 D N -1.448 118.916 120.400 -0.059 0.000 2.402 79 D HA 0.105 4.747 4.640 0.002 0.000 0.216 79 D C 0.093 176.372 176.300 -0.035 0.000 1.128 79 D CA 0.204 54.175 54.000 -0.048 0.000 0.833 79 D CB 0.188 40.956 40.800 -0.054 0.000 0.971 79 D HN 0.231 nan 8.370 nan 0.000 0.503 80 N N 0.507 119.190 118.700 -0.028 0.000 2.968 80 N HA 0.034 4.775 4.740 0.002 0.000 0.192 80 N C 0.559 176.042 175.510 -0.045 0.000 1.357 80 N CA -0.001 53.029 53.050 -0.032 0.000 1.069 80 N CB -0.215 38.258 38.487 -0.023 0.000 1.596 80 N HN -0.154 nan 8.380 nan 0.000 0.588 81 L N 0.013 121.221 121.223 -0.024 0.000 2.141 81 L HA -0.002 4.340 4.340 0.002 0.000 0.209 81 L C 2.134 179.044 176.870 0.068 0.000 1.094 81 L CA 0.822 55.687 54.840 0.041 0.000 0.763 81 L CB -0.158 41.967 42.059 0.110 0.000 0.908 81 L HN 0.267 nan 8.230 nan 0.000 0.437 82 K N 0.667 121.064 120.400 -0.005 0.000 2.001 82 K HA -0.151 4.170 4.320 0.002 0.000 0.214 82 K C 2.047 178.641 176.600 -0.010 0.000 1.050 82 K CA 1.747 58.007 56.287 -0.046 0.000 0.934 82 K CB -0.754 31.620 32.500 -0.210 0.000 0.718 82 K HN 0.295 nan 8.250 nan 0.000 0.443 83 G N -1.175 107.593 108.800 -0.054 0.000 2.422 83 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 83 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 83 G C 1.372 176.184 174.900 -0.147 0.000 1.140 83 G CA 1.344 46.407 45.100 -0.062 0.000 0.775 83 G HN 0.340 nan 8.290 nan 0.000 0.545 84 T N 0.607 114.996 114.554 -0.275 0.000 2.857 84 T HA 0.008 4.359 4.350 0.002 0.000 0.266 84 T C 1.557 175.882 174.700 -0.624 0.000 1.048 84 T CA 0.628 62.378 62.100 -0.583 0.000 1.139 84 T CB -0.238 68.085 68.868 -0.908 0.000 0.874 84 T HN 0.311 nan 8.240 nan 0.000 0.455 85 F N 0.702 120.596 119.950 -0.093 0.000 2.641 85 F HA 0.512 5.040 4.527 0.002 0.000 0.302 85 F C 2.098 177.896 175.800 -0.002 0.000 1.098 85 F CA -0.563 57.399 58.000 -0.064 0.000 1.318 85 F CB -0.282 38.658 39.000 -0.099 0.000 1.035 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N 0.402 123.298 122.820 0.126 0.000 1.873 86 A HA -0.220 4.101 4.320 0.002 0.000 0.218 86 A C 2.297 179.946 177.584 0.108 0.000 1.193 86 A CA 2.650 54.768 52.037 0.135 0.000 0.629 86 A CB -1.188 17.869 19.000 0.094 0.000 0.826 86 A HN 0.311 nan 8.150 nan 0.000 0.447 87 T N -0.236 114.360 114.554 0.070 0.000 2.788 87 T HA -0.090 4.261 4.350 0.002 0.000 0.268 87 T C 1.753 176.512 174.700 0.098 0.000 1.044 87 T CA 1.394 63.530 62.100 0.060 0.000 1.139 87 T CB -0.267 68.618 68.868 0.029 0.000 0.867 87 T HN 0.202 nan 8.240 nan 0.000 0.454 88 L N 1.009 122.323 121.223 0.151 0.000 2.156 88 L HA 0.103 4.444 4.340 0.002 0.000 0.208 88 L C 2.645 179.688 176.870 0.288 0.000 1.095 88 L CA 1.276 56.262 54.840 0.243 0.000 0.770 88 L CB -0.992 41.242 42.059 0.292 0.000 0.914 88 L HN 0.184 nan 8.230 nan 0.000 0.439 89 S N -0.782 115.043 115.700 0.208 0.000 2.355 89 S HA -0.178 4.293 4.470 0.002 0.000 0.222 89 S C 1.823 176.495 174.600 0.120 0.000 1.031 89 S CA 1.385 59.715 58.200 0.215 0.000 0.993 89 S CB -0.132 63.206 63.200 0.231 0.000 0.859 89 S HN 0.585 nan 8.310 nan 0.000 0.453 90 E N 0.611 120.853 120.200 0.070 0.000 2.077 90 E HA -0.160 4.191 4.350 0.002 0.000 0.193 90 E C 2.140 178.715 176.600 -0.042 0.000 0.989 90 E CA 1.230 57.627 56.400 -0.005 0.000 0.800 90 E CB -0.393 29.313 29.700 0.009 0.000 0.746 90 E HN 0.429 nan 8.360 nan 0.000 0.452 91 L N 1.023 122.253 121.223 0.011 0.000 2.012 91 L HA -0.204 4.138 4.340 0.002 0.000 0.210 91 L C 2.058 178.856 176.870 -0.120 0.000 1.073 91 L CA 2.047 56.859 54.840 -0.046 0.000 0.748 91 L CB -0.524 41.527 42.059 -0.014 0.000 0.891 91 L HN 0.067 nan 8.230 nan 0.000 0.431 92 H N -2.210 116.845 119.070 -0.024 0.000 2.423 92 H HA -0.153 4.404 4.556 0.002 0.000 0.297 92 H C 2.324 177.568 175.328 -0.139 0.000 1.075 92 H CA 1.770 57.848 56.048 0.050 0.000 1.342 92 H CB -0.349 29.633 29.762 0.366 0.000 1.395 92 H HN 0.555 nan 8.280 nan 0.000 0.530 93 C N 0.252 119.318 119.300 -0.389 0.000 2.675 93 C HA -0.081 4.380 4.460 0.002 0.000 0.285 93 C C 2.221 176.960 174.990 -0.419 0.000 1.282 93 C CA 0.949 59.510 59.018 -0.762 0.000 1.708 93 C CB -0.431 26.666 27.740 -1.072 0.000 2.134 93 C HN 0.565 nan 8.230 nan 0.000 0.494 94 D N 0.036 120.252 120.400 -0.307 0.000 2.224 94 D HA -0.046 4.596 4.640 0.002 0.000 0.205 94 D C 2.020 178.127 176.300 -0.322 0.000 0.965 94 D CA 1.190 55.065 54.000 -0.208 0.000 0.852 94 D CB -0.154 40.619 40.800 -0.044 0.000 0.947 94 D HN 0.476 nan 8.370 nan 0.000 0.494 95 K N -0.525 119.661 120.400 -0.356 0.000 2.286 95 K HA 0.273 4.594 4.320 0.002 0.000 0.203 95 K C 2.025 178.382 176.600 -0.405 0.000 1.078 95 K CA 0.099 56.205 56.287 -0.301 0.000 0.957 95 K CB 0.320 32.724 32.500 -0.160 0.000 1.018 95 K HN -0.041 nan 8.250 nan 0.000 0.484 96 L N 0.010 121.010 121.223 -0.371 0.000 2.307 96 L HA 0.084 4.425 4.340 0.002 0.000 0.211 96 L C -0.241 176.556 176.870 -0.122 0.000 1.099 96 L CA 0.179 54.884 54.840 -0.225 0.000 0.816 96 L CB -0.359 41.564 42.059 -0.228 0.000 0.952 96 L HN 0.401 nan 8.230 nan 0.000 0.455 97 H N -0.617 118.475 119.070 0.037 0.000 2.756 97 H HA -0.100 4.458 4.556 0.002 0.000 0.315 97 H C -0.374 175.056 175.328 0.170 0.000 1.210 97 H CA 0.153 56.261 56.048 0.100 0.000 1.150 97 H CB -2.109 27.715 29.762 0.104 0.000 1.463 97 H HN 0.065 nan 8.280 nan 0.000 0.427 98 V N 1.403 121.398 119.914 0.135 0.000 2.406 98 V HA 0.060 4.181 4.120 0.002 0.000 0.272 98 V C 0.995 177.070 176.094 -0.031 0.000 1.043 98 V CA -0.545 61.665 62.300 -0.151 0.000 0.915 98 V CB 1.797 33.451 31.823 -0.283 0.000 0.988 98 V HN 0.312 nan 8.190 nan 0.000 0.466 99 D N 7.249 127.630 120.400 -0.032 0.000 2.417 99 D HA 0.145 4.786 4.640 0.002 0.000 0.250 99 D C -1.563 174.454 176.300 -0.471 0.000 1.166 99 D CA -1.867 52.063 54.000 -0.117 0.000 0.881 99 D CB 1.776 42.587 40.800 0.019 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.467 100 P HA -0.157 nan 4.420 nan 0.000 0.222 100 P C 0.881 177.876 177.300 -0.508 0.000 1.142 100 P CA 0.843 63.479 63.100 -0.773 0.000 0.788 100 P CB 0.254 31.628 31.700 -0.544 0.000 0.767 101 E N 0.273 120.281 120.200 -0.318 0.000 2.204 101 E HA -0.192 4.159 4.350 0.002 0.000 0.195 101 E C 1.544 178.032 176.600 -0.187 0.000 0.990 101 E CA 1.464 57.760 56.400 -0.174 0.000 0.821 101 E CB -1.109 28.541 29.700 -0.085 0.000 0.750 101 E HN 0.272 nan 8.360 nan 0.000 0.477 102 N N -1.044 117.481 118.700 -0.293 0.000 2.149 102 N HA -0.144 4.597 4.740 0.002 0.000 0.188 102 N C 1.128 176.541 175.510 -0.162 0.000 1.019 102 N CA 1.276 54.180 53.050 -0.242 0.000 0.857 102 N CB -0.200 38.092 38.487 -0.324 0.000 0.997 102 N HN 0.154 nan 8.380 nan 0.000 0.426 103 F N 0.933 120.823 119.950 -0.099 0.000 2.216 103 F HA -0.016 4.512 4.527 0.002 0.000 0.300 103 F C 2.171 177.919 175.800 -0.087 0.000 1.085 103 F CA 0.818 58.750 58.000 -0.113 0.000 1.326 103 F CB -0.501 38.404 39.000 -0.159 0.000 1.027 103 F HN -0.048 nan 8.300 nan 0.000 0.497 104 R N -0.035 120.499 120.500 0.058 0.000 2.093 104 R HA -0.003 4.339 4.340 0.002 0.000 0.224 104 R C 2.243 178.519 176.300 -0.040 0.000 1.101 104 R CA 0.779 56.886 56.100 0.011 0.000 0.979 104 R CB -0.535 29.757 30.300 -0.014 0.000 0.877 104 R HN 0.271 nan 8.270 nan 0.000 0.441 105 L N 0.446 121.600 121.223 -0.116 0.000 2.017 105 L HA -0.203 4.139 4.340 0.002 0.000 0.208 105 L C 2.371 179.189 176.870 -0.088 0.000 1.073 105 L CA 0.952 55.646 54.840 -0.244 0.000 0.745 105 L CB -0.495 41.303 42.059 -0.433 0.000 0.894 105 L HN 0.204 nan 8.230 nan 0.000 0.432 106 L N 0.350 121.561 121.223 -0.021 0.000 2.042 106 L HA -0.104 4.237 4.340 0.002 0.000 0.210 106 L C 2.381 179.259 176.870 0.013 0.000 1.076 106 L CA 2.159 57.013 54.840 0.023 0.000 0.749 106 L CB -1.090 41.004 42.059 0.057 0.000 0.893 106 L HN 0.156 nan 8.230 nan 0.000 0.432 107 G N -0.608 108.207 108.800 0.025 0.000 2.476 107 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 107 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 107 G C 1.461 176.394 174.900 0.055 0.000 1.164 107 G CA 1.028 46.152 45.100 0.040 0.000 0.768 107 G HN 0.473 nan 8.290 nan 0.000 0.560 108 N N 0.175 118.909 118.700 0.057 0.000 2.188 108 N HA -0.072 4.669 4.740 0.002 0.000 0.184 108 N C 2.355 177.918 175.510 0.089 0.000 1.018 108 N CA 0.980 54.080 53.050 0.084 0.000 0.858 108 N CB -0.484 38.051 38.487 0.079 0.000 0.989 108 N HN 0.202 nan 8.380 nan 0.000 0.426 109 V N 1.510 121.475 119.914 0.085 0.000 2.295 109 V HA -0.189 3.932 4.120 0.002 0.000 0.246 109 V C 2.394 178.500 176.094 0.020 0.000 1.049 109 V CA 1.046 63.393 62.300 0.078 0.000 1.024 109 V CB -0.572 31.311 31.823 0.101 0.000 0.648 109 V HN 0.195 nan 8.190 nan 0.000 0.447 110 L N 0.267 121.484 121.223 -0.010 0.000 1.990 110 L HA -0.185 4.156 4.340 0.002 0.000 0.213 110 L C 2.402 179.240 176.870 -0.053 0.000 1.072 110 L CA 2.080 56.884 54.840 -0.060 0.000 0.755 110 L CB -0.756 41.227 42.059 -0.126 0.000 0.889 110 L HN 0.161 nan 8.230 nan 0.000 0.432 111 V N -1.191 118.733 119.914 0.017 0.000 2.392 111 V HA -0.380 3.741 4.120 0.002 0.000 0.249 111 V C 2.652 178.715 176.094 -0.052 0.000 1.059 111 V CA 1.927 64.252 62.300 0.041 0.000 1.051 111 V CB -0.971 30.977 31.823 0.208 0.000 0.658 111 V HN 0.661 nan 8.190 nan 0.000 0.455 112 C N -0.945 118.359 119.300 0.005 0.000 2.440 112 C HA -0.067 4.395 4.460 0.002 0.000 0.278 112 C C 2.750 177.729 174.990 -0.019 0.000 1.295 112 C CA 0.644 59.666 59.018 0.007 0.000 1.738 112 C CB -0.716 27.039 27.740 0.025 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 1.076 120.971 119.914 -0.031 0.000 2.307 113 V HA -0.205 3.916 4.120 0.002 0.000 0.245 113 V C 2.321 178.407 176.094 -0.013 0.000 1.045 113 V CA 1.844 64.163 62.300 0.032 0.000 1.024 113 V CB -0.575 31.233 31.823 -0.024 0.000 0.651 113 V HN 0.547 nan 8.190 nan 0.000 0.449 114 L N 0.112 121.185 121.223 -0.250 0.000 2.083 114 L HA -0.165 4.176 4.340 0.002 0.000 0.209 114 L C 2.702 179.264 176.870 -0.514 0.000 1.083 114 L CA 1.606 56.201 54.840 -0.409 0.000 0.752 114 L CB -0.829 40.796 42.059 -0.723 0.000 0.899 114 L HN 0.357 nan 8.230 nan 0.000 0.433 115 A N -0.740 121.681 122.820 -0.665 0.000 1.930 115 A HA -0.276 4.045 4.320 0.002 0.000 0.217 115 A C 2.144 179.748 177.584 0.034 0.000 1.175 115 A CA 1.754 53.630 52.037 -0.268 0.000 0.627 115 A CB -0.757 18.258 19.000 0.025 0.000 0.815 115 A HN 0.478 nan 8.150 nan 0.000 0.443 116 H N -0.452 118.588 119.070 -0.050 0.000 2.319 116 H HA -0.162 4.396 4.556 0.002 0.000 0.299 116 H C 1.976 177.249 175.328 -0.091 0.000 1.092 116 H CA 2.317 58.346 56.048 -0.032 0.000 1.302 116 H CB -0.413 29.350 29.762 0.002 0.000 1.373 116 H HN 0.681 nan 8.280 nan 0.000 0.497 117 H N -1.705 117.193 119.070 -0.287 0.000 2.333 117 H HA -0.078 4.479 4.556 0.002 0.000 0.302 117 H C 1.552 176.575 175.328 -0.509 0.000 1.075 117 H CA 1.446 57.200 56.048 -0.491 0.000 1.348 117 H CB -0.115 29.281 29.762 -0.610 0.000 1.393 117 H HN 0.375 nan 8.280 nan 0.000 0.509 118 F N 0.429 120.369 119.950 -0.017 0.000 2.765 118 F HA 0.152 4.680 4.527 0.002 0.000 0.302 118 F C 2.008 177.835 175.800 0.046 0.000 1.111 118 F CA 0.326 58.335 58.000 0.014 0.000 1.359 118 F CB 0.024 39.056 39.000 0.052 0.000 1.097 118 F HN 0.227 nan 8.300 nan 0.000 0.577 119 G N 2.293 111.189 108.800 0.159 0.000 2.700 119 G HA2 -0.495 3.466 3.960 0.002 0.000 0.350 119 G HA3 -0.495 3.466 3.960 0.002 0.000 0.350 119 G C 1.647 176.662 174.900 0.191 0.000 1.250 119 G CA 1.292 46.471 45.100 0.133 0.000 0.978 119 G HN 0.387 nan 8.290 nan 0.000 0.551 120 K N 0.508 120.989 120.400 0.136 0.000 2.077 120 K HA -0.253 4.068 4.320 0.002 0.000 0.213 120 K C 2.139 178.827 176.600 0.147 0.000 1.051 120 K CA 2.364 58.723 56.287 0.120 0.000 0.929 120 K CB -0.547 32.005 32.500 0.086 0.000 0.715 120 K HN 0.619 nan 8.250 nan 0.000 0.451 121 E N 0.091 120.405 120.200 0.190 0.000 2.209 121 E HA -0.127 4.225 4.350 0.002 0.000 0.196 121 E C 0.085 176.804 176.600 0.198 0.000 0.993 121 E CA 0.612 57.123 56.400 0.185 0.000 0.819 121 E CB -0.087 29.756 29.700 0.239 0.000 0.745 121 E HN 0.292 nan 8.360 nan 0.000 0.477 122 F N 1.940 121.940 119.950 0.083 0.000 2.626 122 F HA 0.098 4.626 4.527 0.002 0.000 0.353 122 F C 0.192 176.026 175.800 0.058 0.000 1.230 122 F CA -0.392 57.641 58.000 0.055 0.000 1.298 122 F CB -0.328 38.725 39.000 0.088 0.000 1.670 122 F HN -0.215 nan 8.300 nan 0.000 0.633 123 T N 1.872 116.347 114.554 -0.133 0.000 2.868 123 T HA 0.252 4.603 4.350 0.002 0.000 0.292 123 T C -1.606 172.964 174.700 -0.216 0.000 1.028 123 T CA -1.645 60.386 62.100 -0.115 0.000 1.059 123 T CB 1.432 70.266 68.868 -0.056 0.000 0.991 123 T HN 0.166 nan 8.240 nan 0.000 0.531 124 P HA -0.078 nan 4.420 nan 0.000 0.216 124 P C -1.464 175.768 177.300 -0.114 0.000 1.157 124 P CA 1.509 64.551 63.100 -0.098 0.000 0.880 124 P CB -1.156 30.521 31.700 -0.039 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.217 125 P C 1.544 178.784 177.300 -0.099 0.000 1.151 125 P CA 1.018 64.073 63.100 -0.075 0.000 0.828 125 P CB -0.432 31.237 31.700 -0.052 0.000 0.788 126 V N 0.123 119.940 119.914 -0.163 0.000 2.379 126 V HA -0.225 3.896 4.120 0.002 0.000 0.245 126 V C 2.778 178.729 176.094 -0.238 0.000 1.044 126 V CA 1.751 63.955 62.300 -0.161 0.000 1.036 126 V CB -1.315 30.397 31.823 -0.185 0.000 0.664 126 V HN 0.171 nan 8.190 nan 0.000 0.453 127 Q N 0.506 119.978 119.800 -0.547 0.000 2.096 127 Q HA -0.238 4.103 4.340 0.002 0.000 0.204 127 Q C 2.242 178.227 176.000 -0.024 0.000 0.982 127 Q CA 2.169 57.725 55.803 -0.412 0.000 0.850 127 Q CB -0.311 28.213 28.738 -0.357 0.000 0.901 127 Q HN 0.597 nan 8.270 nan 0.000 0.422 128 A N 0.910 123.701 122.820 -0.048 0.000 1.908 128 A HA -0.165 4.156 4.320 0.002 0.000 0.218 128 A C 2.310 179.901 177.584 0.012 0.000 1.181 128 A CA 1.928 53.964 52.037 -0.002 0.000 0.627 128 A CB -1.063 17.926 19.000 -0.020 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 A N -1.984 120.831 122.820 -0.008 0.000 1.930 129 A HA -0.030 4.292 4.320 0.002 0.000 0.217 129 A C 2.071 179.610 177.584 -0.075 0.000 1.175 129 A CA 1.432 53.433 52.037 -0.060 0.000 0.627 129 A CB -0.698 18.241 19.000 -0.103 0.000 0.815 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.212 120.537 120.300 0.040 0.000 2.314 130 Y HA -0.164 4.387 4.550 0.002 0.000 0.293 130 Y C 2.789 178.760 175.900 0.118 0.000 1.129 130 Y CA 1.631 59.806 58.100 0.126 0.000 1.201 130 Y CB 0.028 38.653 38.460 0.275 0.000 0.999 130 Y HN 0.327 nan 8.280 nan 0.000 0.541 131 Q N 0.433 120.361 119.800 0.213 0.000 2.119 131 Q HA -0.175 4.167 4.340 0.002 0.000 0.201 131 Q C 1.917 177.970 176.000 0.089 0.000 0.972 131 Q CA 1.263 57.156 55.803 0.149 0.000 0.847 131 Q CB -0.238 28.566 28.738 0.111 0.000 0.903 131 Q HN 0.526 nan 8.270 nan 0.000 0.433 132 K N 0.130 120.558 120.400 0.047 0.000 2.097 132 K HA -0.049 4.273 4.320 0.002 0.000 0.205 132 K C 2.203 178.799 176.600 -0.007 0.000 1.050 132 K CA 0.988 57.282 56.287 0.012 0.000 0.938 132 K CB 0.050 32.541 32.500 -0.016 0.000 0.718 132 K HN 0.003 nan 8.250 nan 0.000 0.442 133 V N 1.598 121.496 119.914 -0.027 0.000 2.323 133 V HA -0.208 3.913 4.120 0.002 0.000 0.244 133 V C 2.477 178.592 176.094 0.034 0.000 1.041 133 V CA 1.719 63.983 62.300 -0.059 0.000 1.025 133 V CB -0.531 31.186 31.823 -0.175 0.000 0.656 133 V HN 0.194 nan 8.190 nan 0.000 0.451 134 V N -0.146 119.853 119.914 0.142 0.000 2.332 134 V HA -0.209 3.912 4.120 0.002 0.000 0.248 134 V C 2.511 178.655 176.094 0.083 0.000 1.055 134 V CA 2.103 64.509 62.300 0.177 0.000 1.038 134 V CB -1.568 30.369 31.823 0.191 0.000 0.651 134 V HN 0.388 nan 8.190 nan 0.000 0.450 135 A N 1.412 124.268 122.820 0.060 0.000 1.877 135 A HA 0.036 4.357 4.320 0.002 0.000 0.216 135 A C 2.454 180.043 177.584 0.008 0.000 1.186 135 A CA 2.179 54.236 52.037 0.034 0.000 0.620 135 A CB -1.628 17.393 19.000 0.034 0.000 0.822 135 A HN 0.750 nan 8.150 nan 0.000 0.443 136 G N -0.484 108.313 108.800 -0.004 0.000 2.446 136 G HA2 -0.168 3.794 3.960 0.002 0.000 0.217 136 G HA3 -0.168 3.794 3.960 0.002 0.000 0.217 136 G C 1.538 176.405 174.900 -0.054 0.000 1.168 136 G CA 1.362 46.447 45.100 -0.026 0.000 0.771 136 G HN 0.329 nan 8.290 nan 0.000 0.551 137 V N 1.613 121.476 119.914 -0.084 0.000 2.295 137 V HA -0.158 3.963 4.120 0.002 0.000 0.246 137 V C 3.356 179.287 176.094 -0.271 0.000 1.049 137 V CA 2.111 64.279 62.300 -0.220 0.000 1.024 137 V CB -0.944 30.744 31.823 -0.225 0.000 0.648 137 V HN 0.498 nan 8.190 nan 0.000 0.447 138 A N -0.009 122.734 122.820 -0.129 0.000 1.908 138 A HA -0.264 4.057 4.320 0.002 0.000 0.218 138 A C 2.144 179.703 177.584 -0.042 0.000 1.181 138 A CA 2.116 54.113 52.037 -0.066 0.000 0.627 138 A CB -0.711 18.320 19.000 0.052 0.000 0.818 138 A HN 0.603 nan 8.150 nan 0.000 0.445 139 N N 0.096 118.781 118.700 -0.026 0.000 2.120 139 N HA -0.132 4.609 4.740 0.002 0.000 0.188 139 N C 2.018 177.545 175.510 0.028 0.000 1.024 139 N CA 1.460 54.517 53.050 0.011 0.000 0.852 139 N CB -0.348 38.145 38.487 0.010 0.000 1.003 139 N HN 0.465 nan 8.380 nan 0.000 0.424 140 A N 1.486 124.294 122.820 -0.020 0.000 1.877 140 A HA -0.076 4.245 4.320 0.002 0.000 0.216 140 A C 2.377 179.991 177.584 0.049 0.000 1.186 140 A CA 0.917 52.978 52.037 0.039 0.000 0.620 140 A CB -0.820 18.243 19.000 0.105 0.000 0.822 140 A HN 0.232 nan 8.150 nan 0.000 0.443 141 L N -1.037 120.071 121.223 -0.192 0.000 2.191 141 L HA -0.165 4.177 4.340 0.002 0.000 0.212 141 L C 2.778 179.690 176.870 0.071 0.000 1.103 141 L CA 0.963 55.625 54.840 -0.297 0.000 0.769 141 L CB -0.210 41.223 42.059 -1.042 0.000 0.908 141 L HN 0.462 nan 8.230 nan 0.000 0.438 142 A N -2.086 120.811 122.820 0.128 0.000 2.178 142 A HA -0.152 4.169 4.320 0.002 0.000 0.211 142 A C 2.086 179.836 177.584 0.276 0.000 1.157 142 A CA 0.283 52.404 52.037 0.140 0.000 0.780 142 A CB -0.712 18.283 19.000 -0.009 0.000 0.828 142 A HN 0.496 nan 8.150 nan 0.000 0.476 143 H N 0.743 119.914 119.070 0.169 0.000 2.353 143 H HA -0.112 4.445 4.556 0.002 0.000 0.298 143 H C 0.645 176.096 175.328 0.205 0.000 1.103 143 H CA 1.710 57.848 56.048 0.151 0.000 1.293 143 H CB 0.166 29.990 29.762 0.103 0.000 1.372 143 H HN 0.238 nan 8.280 nan 0.000 0.501 144 K N 0.545 120.986 120.400 0.069 0.000 2.417 144 K HA 0.013 4.334 4.320 0.002 0.000 0.196 144 K C -0.308 176.400 176.600 0.178 0.000 1.023 144 K CA -0.165 56.117 56.287 -0.009 0.000 1.122 144 K CB -0.227 32.281 32.500 0.014 0.000 0.850 144 K HN 0.341 nan 8.250 nan 0.000 0.521 145 Y N 1.572 121.924 120.300 0.086 0.000 2.497 145 Y HA -0.044 4.508 4.550 0.002 0.000 0.334 145 Y C 1.156 177.125 175.900 0.115 0.000 1.199 145 Y CA 0.142 58.294 58.100 0.088 0.000 1.425 145 Y CB 0.468 38.959 38.460 0.052 0.000 1.291 145 Y HN 0.287 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496