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 1u6m_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIRSATKED GQAIARLVLV ILKDMELPIL EEVSEEQMID LLAEATAYPT DATA SEQUENCE YRYGYQRILV YEHAGEVAGI AVGYPAEDEK IIDEPLREVF KKHGLAEDVR DATA SEQUENCE LFIEEETLPN EWYLDTISVD ERFRGMGIGS KLLDALPEVA KASGKQALGL DATA SEQUENCE NVDFDNPGAR KLYASKGFKD VTTMTISGHL YNHMQKEVE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.431 174.600 -0.281 0.000 1.055 2 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 3 L N 4.245 125.215 121.223 -0.421 0.000 2.516 3 L HA 0.610 4.955 4.340 0.008 0.000 0.267 3 L C -1.647 175.000 176.870 -0.372 0.000 0.957 3 L CA -0.536 54.124 54.840 -0.301 0.000 0.860 3 L CB 1.187 43.142 42.059 -0.173 0.000 1.265 3 L HN 0.727 nan 8.230 nan 0.000 0.403 4 I N 5.357 125.762 120.570 -0.275 0.000 2.353 4 I HA 0.470 4.645 4.170 0.008 0.000 0.293 4 I C -0.113 175.959 176.117 -0.075 0.000 0.992 4 I CA -0.396 60.809 61.300 -0.159 0.000 1.268 4 I CB 1.437 39.393 38.000 -0.072 0.000 1.387 4 I HN 0.620 nan 8.210 nan 0.000 0.478 5 R N 2.559 123.041 120.500 -0.030 0.000 2.716 5 R HA 0.481 4.826 4.340 0.008 0.000 0.271 5 R C -1.198 175.122 176.300 0.034 0.000 1.028 5 R CA -0.887 55.210 56.100 -0.005 0.000 0.883 5 R CB 0.907 31.198 30.300 -0.016 0.000 1.250 5 R HN 0.344 nan 8.270 nan 0.000 0.465 6 S N 0.539 116.268 115.700 0.048 0.000 2.558 6 S HA 0.278 4.753 4.470 0.008 0.000 0.288 6 S C 0.362 175.027 174.600 0.109 0.000 1.318 6 S CA 0.156 58.409 58.200 0.088 0.000 1.056 6 S CB 0.666 63.922 63.200 0.093 0.000 0.853 6 S HN 0.640 nan 8.310 nan 0.000 0.505 7 A N 2.990 125.906 122.820 0.160 0.000 2.406 7 A HA 0.505 4.830 4.320 0.008 0.000 0.243 7 A C 0.777 178.480 177.584 0.198 0.000 1.082 7 A CA -0.148 51.995 52.037 0.177 0.000 0.786 7 A CB -0.040 19.110 19.000 0.251 0.000 1.029 7 A HN 0.854 nan 8.150 nan 0.000 0.495 8 T N -1.575 112.979 114.554 -0.000 0.000 2.926 8 T HA 0.439 4.794 4.350 0.008 0.000 0.289 8 T C 0.874 175.118 174.700 -0.761 0.000 1.054 8 T CA -0.291 61.641 62.100 -0.280 0.000 1.015 8 T CB 1.375 70.148 68.868 -0.159 0.000 1.167 8 T HN 0.646 nan 8.240 nan 0.000 0.526 9 K N 0.178 119.844 120.400 -1.223 0.000 2.127 9 K HA -0.205 4.120 4.320 0.008 0.000 0.208 9 K C 1.607 178.019 176.600 -0.314 0.000 1.047 9 K CA 1.993 57.743 56.287 -0.894 0.000 0.927 9 K CB -0.216 31.990 32.500 -0.490 0.000 0.716 9 K HN 0.660 nan 8.250 nan 0.000 0.450 10 E N 0.585 120.653 120.200 -0.220 0.000 2.418 10 E HA -0.102 4.253 4.350 0.008 0.000 0.197 10 E C 0.704 177.274 176.600 -0.049 0.000 1.026 10 E CA 0.798 57.140 56.400 -0.095 0.000 0.862 10 E CB 0.129 29.785 29.700 -0.073 0.000 0.799 10 E HN 0.334 nan 8.360 nan 0.000 0.518 11 D N -0.503 119.866 120.400 -0.051 0.000 2.349 11 D HA 0.022 4.667 4.640 0.008 0.000 0.224 11 D C 1.774 178.108 176.300 0.058 0.000 1.029 11 D CA 0.546 54.556 54.000 0.017 0.000 0.879 11 D CB -0.026 40.801 40.800 0.045 0.000 0.906 11 D HN 0.267 nan 8.370 nan 0.000 0.528 12 G N 1.306 110.141 108.800 0.058 0.000 2.529 12 G HA2 -0.319 3.646 3.960 0.008 0.000 0.219 12 G HA3 -0.319 3.646 3.960 0.008 0.000 0.219 12 G C 1.552 176.508 174.900 0.092 0.000 1.177 12 G CA 0.612 45.776 45.100 0.107 0.000 0.773 12 G HN 0.194 nan 8.290 nan 0.000 0.573 13 Q N 0.404 120.242 119.800 0.063 0.000 2.061 13 Q HA -0.088 4.257 4.340 0.008 0.000 0.204 13 Q C 3.039 179.073 176.000 0.057 0.000 0.984 13 Q CA 1.589 57.425 55.803 0.054 0.000 0.846 13 Q CB -0.742 28.020 28.738 0.040 0.000 0.902 13 Q HN 0.474 nan 8.270 nan 0.000 0.421 14 A N 0.836 123.692 122.820 0.060 0.000 1.902 14 A HA -0.148 4.177 4.320 0.008 0.000 0.217 14 A C 2.188 179.813 177.584 0.068 0.000 1.181 14 A CA 1.128 53.205 52.037 0.067 0.000 0.623 14 A CB -0.675 18.368 19.000 0.072 0.000 0.818 14 A HN 0.309 nan 8.150 nan 0.000 0.443 15 I N -0.148 120.470 120.570 0.080 0.000 2.226 15 I HA -0.291 3.884 4.170 0.008 0.000 0.245 15 I C 2.960 179.095 176.117 0.031 0.000 1.100 15 I CA 1.090 62.435 61.300 0.076 0.000 1.374 15 I CB -0.363 37.721 38.000 0.140 0.000 1.057 15 I HN 0.348 nan 8.210 nan 0.000 0.413 16 A N 0.829 123.683 122.820 0.057 0.000 1.940 16 A HA -0.217 4.108 4.320 0.008 0.000 0.219 16 A C 2.393 179.987 177.584 0.018 0.000 1.176 16 A CA 1.614 53.676 52.037 0.042 0.000 0.631 16 A CB -0.568 18.471 19.000 0.065 0.000 0.814 16 A HN 0.341 nan 8.150 nan 0.000 0.446 17 R N -0.768 119.748 120.500 0.027 0.000 2.090 17 R HA 0.069 4.414 4.340 0.008 0.000 0.228 17 R C 1.974 178.285 176.300 0.017 0.000 1.110 17 R CA 1.204 57.319 56.100 0.026 0.000 0.973 17 R CB -0.373 29.950 30.300 0.039 0.000 0.869 17 R HN 0.497 nan 8.270 nan 0.000 0.440 18 L N 0.028 121.259 121.223 0.013 0.000 2.109 18 L HA -0.108 4.237 4.340 0.008 0.000 0.207 18 L C 2.206 179.052 176.870 -0.040 0.000 1.086 18 L CA 0.738 55.582 54.840 0.006 0.000 0.760 18 L CB -0.207 41.867 42.059 0.026 0.000 0.910 18 L HN 0.028 nan 8.230 nan 0.000 0.437 19 V N -0.197 119.649 119.914 -0.115 0.000 2.453 19 V HA -0.261 3.864 4.120 0.008 0.000 0.247 19 V C 2.384 178.448 176.094 -0.050 0.000 1.048 19 V CA 1.230 63.407 62.300 -0.204 0.000 1.049 19 V CB -0.335 31.215 31.823 -0.456 0.000 0.672 19 V HN 0.300 nan 8.190 nan 0.000 0.457 20 L N 0.370 121.582 121.223 -0.017 0.000 2.051 20 L HA -0.196 4.149 4.340 0.008 0.000 0.214 20 L C 2.372 179.251 176.870 0.016 0.000 1.076 20 L CA 2.012 56.859 54.840 0.012 0.000 0.758 20 L CB -0.497 41.572 42.059 0.016 0.000 0.890 20 L HN 0.168 nan 8.230 nan 0.000 0.433 21 V N -0.340 119.583 119.914 0.015 0.000 2.392 21 V HA -0.324 3.801 4.120 0.008 0.000 0.249 21 V C 2.419 178.536 176.094 0.038 0.000 1.059 21 V CA 2.161 64.475 62.300 0.024 0.000 1.051 21 V CB -0.600 31.239 31.823 0.026 0.000 0.658 21 V HN 0.448 nan 8.190 nan 0.000 0.455 22 I N -0.538 120.063 120.570 0.051 0.000 2.142 22 I HA -0.138 4.037 4.170 0.008 0.000 0.240 22 I C 1.112 177.275 176.117 0.077 0.000 1.078 22 I CA 0.888 62.247 61.300 0.098 0.000 1.343 22 I CB -0.256 37.845 38.000 0.169 0.000 1.046 22 I HN 0.178 nan 8.210 nan 0.000 0.405 23 L N 1.218 122.469 121.223 0.046 0.000 2.499 23 L HA -0.036 4.309 4.340 0.008 0.000 0.281 23 L C 1.221 178.090 176.870 -0.003 0.000 1.234 23 L CA 0.335 55.163 54.840 -0.021 0.000 0.839 23 L CB 0.147 42.194 42.059 -0.020 0.000 1.104 23 L HN 0.355 nan 8.230 nan 0.000 0.500 24 K N -0.051 120.341 120.400 -0.013 0.000 6.337 24 K HA -0.244 4.081 4.320 0.008 0.000 0.470 24 K C 1.330 177.935 176.600 0.009 0.000 0.352 24 K CA 1.450 57.738 56.287 0.002 0.000 1.970 24 K CB -1.157 31.349 32.500 0.010 0.000 0.581 24 K HN 0.930 nan 8.250 nan 0.000 0.722 25 D N 0.897 121.309 120.400 0.021 0.000 2.117 25 D HA -0.098 4.547 4.640 0.008 0.000 0.197 25 D C 1.739 178.058 176.300 0.031 0.000 0.987 25 D CA 1.777 55.797 54.000 0.032 0.000 0.829 25 D CB 0.004 40.834 40.800 0.050 0.000 0.961 25 D HN 0.390 nan 8.370 nan 0.000 0.460 26 M N -0.169 119.443 119.600 0.021 0.000 2.374 26 M HA -0.058 4.427 4.480 0.008 0.000 0.264 26 M C -0.022 176.268 176.300 -0.016 0.000 1.067 26 M CA 0.810 56.110 55.300 -0.000 0.000 1.103 26 M CB 0.059 32.625 32.600 -0.057 0.000 1.402 26 M HN -0.061 nan 8.290 nan 0.000 0.444 27 E N 0.996 121.186 120.200 -0.017 0.000 2.298 27 E HA -0.158 4.197 4.350 0.008 0.000 0.235 27 E C -0.936 175.646 176.600 -0.031 0.000 1.167 27 E CA -0.180 56.210 56.400 -0.017 0.000 0.708 27 E CB -1.941 27.755 29.700 -0.006 0.000 1.236 27 E HN 0.468 nan 8.360 nan 0.000 0.386 28 L N 0.444 121.637 121.223 -0.049 0.000 2.455 28 L HA 0.054 4.399 4.340 0.008 0.000 0.272 28 L C -0.914 175.938 176.870 -0.030 0.000 1.174 28 L CA -1.328 53.474 54.840 -0.063 0.000 0.869 28 L CB 0.193 42.191 42.059 -0.102 0.000 1.130 28 L HN 0.017 nan 8.230 nan 0.000 0.474 29 P HA -0.203 nan 4.420 nan 0.000 0.217 29 P C 1.571 178.876 177.300 0.009 0.000 1.148 29 P CA 0.909 64.005 63.100 -0.007 0.000 0.828 29 P CB 0.205 31.901 31.700 -0.007 0.000 0.783 30 I N -1.049 119.533 120.570 0.021 0.000 2.530 30 I HA -0.183 3.992 4.170 0.008 0.000 0.257 30 I C 1.638 177.783 176.117 0.045 0.000 1.179 30 I CA 1.327 62.664 61.300 0.061 0.000 1.440 30 I CB -0.578 37.498 38.000 0.127 0.000 1.087 30 I HN -0.143 nan 8.210 nan 0.000 0.440 31 L N -0.304 120.933 121.223 0.024 0.000 2.610 31 L HA -0.050 4.295 4.340 0.008 0.000 0.232 31 L C 1.745 178.620 176.870 0.008 0.000 1.149 31 L CA 0.409 55.258 54.840 0.016 0.000 0.872 31 L CB -0.436 41.628 42.059 0.008 0.000 0.992 31 L HN 0.172 nan 8.230 nan 0.000 0.447 32 E N -0.043 120.162 120.200 0.008 0.000 2.400 32 E HA -0.046 4.309 4.350 0.008 0.000 0.195 32 E C 2.098 178.700 176.600 0.003 0.000 1.012 32 E CA 0.888 57.290 56.400 0.004 0.000 0.875 32 E CB 0.246 29.948 29.700 0.004 0.000 0.859 32 E HN 0.489 nan 8.360 nan 0.000 0.498 33 E N -0.107 120.097 120.200 0.007 0.000 2.473 33 E HA 0.260 4.615 4.350 0.008 0.000 0.204 33 E C 0.369 176.961 176.600 -0.013 0.000 0.994 33 E CA 0.198 56.599 56.400 0.002 0.000 0.945 33 E CB 0.785 30.492 29.700 0.013 0.000 0.990 33 E HN -0.002 nan 8.360 nan 0.000 0.493 34 V N 1.769 121.675 119.914 -0.014 0.000 2.709 34 V HA 0.484 4.609 4.120 0.008 0.000 0.308 34 V C 0.164 176.242 176.094 -0.026 0.000 1.062 34 V CA -0.594 61.683 62.300 -0.037 0.000 0.901 34 V CB 1.979 33.771 31.823 -0.052 0.000 1.003 34 V HN 0.506 nan 8.190 nan 0.000 0.425 35 S N 2.730 118.410 115.700 -0.033 0.000 2.585 35 S HA 0.222 4.697 4.470 0.008 0.000 0.273 35 S C 0.926 175.513 174.600 -0.021 0.000 1.339 35 S CA -0.219 57.967 58.200 -0.023 0.000 1.028 35 S CB 0.811 63.997 63.200 -0.023 0.000 0.906 35 S HN 0.758 nan 8.310 nan 0.000 0.528 36 E N 0.949 121.143 120.200 -0.011 0.000 2.086 36 E HA -0.277 4.078 4.350 0.008 0.000 0.200 36 E C 1.884 178.479 176.600 -0.009 0.000 1.012 36 E CA 1.780 58.177 56.400 -0.005 0.000 0.812 36 E CB -0.188 29.511 29.700 -0.001 0.000 0.743 36 E HN 0.918 nan 8.360 nan 0.000 0.453 37 E N 0.743 120.935 120.200 -0.014 0.000 2.077 37 E HA -0.249 4.106 4.350 0.008 0.000 0.193 37 E C 2.076 178.656 176.600 -0.034 0.000 0.989 37 E CA 1.167 57.556 56.400 -0.017 0.000 0.800 37 E CB 0.085 29.775 29.700 -0.015 0.000 0.746 37 E HN 0.295 nan 8.360 nan 0.000 0.452 38 Q N -0.299 119.471 119.800 -0.051 0.000 2.083 38 Q HA -0.150 4.195 4.340 0.008 0.000 0.198 38 Q C 2.098 178.038 176.000 -0.100 0.000 0.969 38 Q CA 1.492 57.239 55.803 -0.093 0.000 0.838 38 Q CB -0.086 28.586 28.738 -0.110 0.000 0.900 38 Q HN 0.228 nan 8.270 nan 0.000 0.436 39 M N 0.514 120.082 119.600 -0.054 0.000 2.108 39 M HA -0.169 4.316 4.480 0.008 0.000 0.261 39 M C 1.711 178.018 176.300 0.011 0.000 1.066 39 M CA 1.465 56.759 55.300 -0.010 0.000 1.107 39 M CB -0.123 32.490 32.600 0.021 0.000 1.356 39 M HN 0.160 nan 8.290 nan 0.000 0.406 40 I N -0.066 120.507 120.570 0.004 0.000 2.163 40 I HA -0.320 3.855 4.170 0.008 0.000 0.243 40 I C 1.806 177.929 176.117 0.010 0.000 1.085 40 I CA 1.626 62.936 61.300 0.016 0.000 1.347 40 I CB -1.696 36.312 38.000 0.012 0.000 1.044 40 I HN 0.277 nan 8.210 nan 0.000 0.408 41 D N 0.943 121.330 120.400 -0.022 0.000 2.144 41 D HA -0.108 4.537 4.640 0.008 0.000 0.199 41 D C 2.449 178.716 176.300 -0.055 0.000 0.984 41 D CA 0.939 54.917 54.000 -0.037 0.000 0.834 41 D CB -0.184 40.573 40.800 -0.071 0.000 0.955 41 D HN 0.305 nan 8.370 nan 0.000 0.465 42 L N 0.121 121.289 121.223 -0.093 0.000 2.005 42 L HA -0.116 4.229 4.340 0.008 0.000 0.207 42 L C 2.594 179.484 176.870 0.033 0.000 1.072 42 L CA 0.654 55.446 54.840 -0.081 0.000 0.744 42 L CB -0.420 41.577 42.059 -0.104 0.000 0.895 42 L HN 0.027 nan 8.230 nan 0.000 0.433 43 L N -0.217 121.052 121.223 0.075 0.000 2.013 43 L HA -0.258 4.087 4.340 0.008 0.000 0.212 43 L C 2.873 179.813 176.870 0.116 0.000 1.073 43 L CA 1.430 56.340 54.840 0.116 0.000 0.753 43 L CB -0.785 41.355 42.059 0.136 0.000 0.890 43 L HN 0.283 nan 8.230 nan 0.000 0.432 44 A N -0.444 122.433 122.820 0.095 0.000 1.933 44 A HA -0.255 4.070 4.320 0.008 0.000 0.218 44 A C 2.270 179.930 177.584 0.127 0.000 1.175 44 A CA 1.806 53.910 52.037 0.112 0.000 0.628 44 A CB -0.510 18.537 19.000 0.078 0.000 0.814 44 A HN 0.510 nan 8.150 nan 0.000 0.444 45 E N -0.104 120.158 120.200 0.105 0.000 2.150 45 E HA -0.087 4.268 4.350 0.008 0.000 0.193 45 E C 2.026 178.758 176.600 0.219 0.000 0.985 45 E CA 0.902 57.394 56.400 0.153 0.000 0.814 45 E CB -0.223 29.565 29.700 0.146 0.000 0.752 45 E HN 0.541 nan 8.360 nan 0.000 0.466 46 A N 0.671 123.524 122.820 0.054 0.000 1.930 46 A HA -0.155 4.169 4.320 0.008 0.000 0.217 46 A C 2.401 180.046 177.584 0.102 0.000 1.175 46 A CA 1.905 53.822 52.037 -0.201 0.000 0.627 46 A CB -1.156 17.296 19.000 -0.913 0.000 0.815 46 A HN 0.498 nan 8.150 nan 0.000 0.443 47 T N -2.368 112.350 114.554 0.273 0.000 2.996 47 T HA 0.073 4.428 4.350 0.008 0.000 0.271 47 T C 1.488 176.460 174.700 0.454 0.000 1.126 47 T CA 1.468 63.842 62.100 0.457 0.000 1.103 47 T CB -0.391 68.720 68.868 0.404 0.000 0.870 47 T HN 0.553 nan 8.240 nan 0.000 0.528 48 A N -0.429 122.625 122.820 0.391 0.000 2.251 48 A HA 0.347 4.672 4.320 0.008 0.000 0.209 48 A C 0.044 177.757 177.584 0.216 0.000 1.187 48 A CA -0.323 51.912 52.037 0.330 0.000 0.823 48 A CB -0.445 18.664 19.000 0.182 0.000 0.846 48 A HN 0.601 nan 8.150 nan 0.000 0.486 49 Y N -0.264 120.117 120.300 0.135 0.000 2.350 49 Y HA 0.331 4.884 4.550 0.006 0.000 0.340 49 Y C -1.617 174.324 175.900 0.069 0.000 1.006 49 Y CA -2.132 56.023 58.100 0.091 0.000 1.166 49 Y CB 0.745 39.253 38.460 0.079 0.000 1.168 49 Y HN 0.114 nan 8.280 nan 0.000 0.502 50 P HA -0.145 nan 4.420 nan 0.000 0.220 50 P C 1.189 178.513 177.300 0.040 0.000 1.148 50 P CA 1.777 64.876 63.100 -0.002 0.000 0.803 50 P CB 0.227 31.909 31.700 -0.029 0.000 0.782 51 T N -6.388 108.228 114.554 0.103 0.000 3.086 51 T HA 0.038 4.392 4.350 0.008 0.000 0.250 51 T C 0.440 175.164 174.700 0.040 0.000 1.074 51 T CA -0.432 61.694 62.100 0.044 0.000 0.988 51 T CB -0.924 67.966 68.868 0.037 0.000 0.988 51 T HN -0.114 nan 8.240 nan 0.000 0.530 52 Y N 2.922 123.213 120.300 -0.015 0.000 2.497 52 Y HA 0.285 4.840 4.550 0.009 0.000 0.334 52 Y C 1.791 177.599 175.900 -0.154 0.000 1.199 52 Y CA -1.576 56.485 58.100 -0.065 0.000 1.425 52 Y CB 0.690 39.170 38.460 0.033 0.000 1.291 52 Y HN 0.033 nan 8.280 nan 0.000 0.562 53 R N 2.876 122.775 120.500 -1.002 0.000 2.159 53 R HA -0.260 4.085 4.340 0.008 0.000 0.252 53 R C 0.160 175.817 176.300 -1.071 0.000 1.144 53 R CA 2.446 57.849 56.100 -1.163 0.000 0.961 53 R CB -0.384 29.027 30.300 -1.481 0.000 0.877 53 R HN 0.772 nan 8.270 nan 0.000 0.444 54 Y N -0.453 119.342 120.300 -0.842 0.000 2.756 54 Y HA 0.363 4.918 4.550 0.009 0.000 0.300 54 Y C 0.682 176.679 175.900 0.162 0.000 1.113 54 Y CA -0.163 57.834 58.100 -0.171 0.000 1.291 54 Y CB 0.453 38.923 38.460 0.016 0.000 1.175 54 Y HN 0.094 nan 8.280 nan 0.000 0.534 55 G N -0.345 108.590 108.800 0.226 0.000 2.441 55 G HA2 -0.003 3.962 3.960 0.008 0.000 0.243 55 G HA3 -0.003 3.962 3.960 0.008 0.000 0.243 55 G C 0.672 175.670 174.900 0.163 0.000 1.281 55 G CA -0.305 44.956 45.100 0.269 0.000 0.854 55 G HN 0.627 nan 8.290 nan 0.000 0.560 56 Y N -0.276 120.145 120.300 0.201 0.000 2.403 56 Y HA -0.151 4.407 4.550 0.013 0.000 0.291 56 Y C 2.338 178.321 175.900 0.138 0.000 1.143 56 Y CA 1.497 59.694 58.100 0.162 0.000 1.257 56 Y CB -0.211 38.332 38.460 0.138 0.000 0.984 56 Y HN 0.506 nan 8.280 nan 0.000 0.550 57 Q N 1.115 120.703 119.800 -0.354 0.000 2.364 57 Q HA -0.041 4.304 4.340 0.008 0.000 0.207 57 Q C 1.386 177.403 176.000 0.028 0.000 0.970 57 Q CA 1.004 56.703 55.803 -0.174 0.000 0.888 57 Q CB -0.262 28.315 28.738 -0.268 0.000 0.951 57 Q HN 0.663 nan 8.270 nan 0.000 0.469 58 R N 0.120 120.662 120.500 0.069 0.000 2.334 58 R HA 0.332 4.677 4.340 0.008 0.000 0.216 58 R C 0.378 176.799 176.300 0.201 0.000 0.905 58 R CA 0.094 56.281 56.100 0.144 0.000 1.064 58 R CB 0.647 31.000 30.300 0.090 0.000 1.046 58 R HN 0.155 nan 8.270 nan 0.000 0.508 59 I N 1.222 121.908 120.570 0.193 0.000 2.509 59 I HA 0.261 4.436 4.170 0.008 0.000 0.293 59 I C -0.926 175.300 176.117 0.181 0.000 1.020 59 I CA -1.223 60.200 61.300 0.205 0.000 1.088 59 I CB 2.169 40.304 38.000 0.226 0.000 1.267 59 I HN -0.199 nan 8.210 nan 0.000 0.430 60 L N 6.334 127.655 121.223 0.164 0.000 2.317 60 L HA 0.582 4.927 4.340 0.008 0.000 0.281 60 L C -0.519 176.430 176.870 0.132 0.000 1.024 60 L CA -0.488 54.428 54.840 0.127 0.000 0.810 60 L CB 1.898 44.019 42.059 0.103 0.000 1.240 60 L HN 0.245 nan 8.230 nan 0.000 0.427 61 V N 3.853 123.835 119.914 0.113 0.000 2.513 61 V HA 0.331 4.456 4.120 0.008 0.000 0.299 61 V C -1.262 174.902 176.094 0.117 0.000 1.035 61 V CA -0.724 61.645 62.300 0.116 0.000 0.889 61 V CB 1.745 33.619 31.823 0.085 0.000 0.988 61 V HN 0.576 nan 8.190 nan 0.000 0.440 62 Y N 3.635 123.946 120.300 0.020 0.000 2.369 62 Y HA 0.449 5.003 4.550 0.007 0.000 0.337 62 Y C 0.293 176.177 175.900 -0.026 0.000 0.961 62 Y CA -0.484 57.615 58.100 -0.002 0.000 1.186 62 Y CB 0.989 39.447 38.460 -0.004 0.000 1.139 62 Y HN 0.659 nan 8.280 nan 0.000 0.494 63 E N 5.312 125.436 120.200 -0.128 0.000 2.200 63 E HA 0.115 4.470 4.350 0.008 0.000 0.283 63 E C -1.143 175.416 176.600 -0.068 0.000 1.015 63 E CA -0.430 55.925 56.400 -0.075 0.000 0.819 63 E CB 0.672 30.303 29.700 -0.114 0.000 1.081 63 E HN 0.647 nan 8.360 nan 0.000 0.397 64 H N 1.966 120.950 119.070 -0.144 0.000 2.589 64 H HA 0.325 4.886 4.556 0.008 0.000 0.351 64 H C -0.410 174.815 175.328 -0.172 0.000 1.074 64 H CA 0.125 56.068 56.048 -0.175 0.000 1.203 64 H CB 1.503 31.064 29.762 -0.335 0.000 1.558 64 H HN 0.707 nan 8.280 nan 0.000 0.522 65 A N 3.052 125.445 122.820 -0.712 0.000 2.745 65 A HA -0.217 4.108 4.320 0.008 0.000 0.296 65 A C 1.662 179.121 177.584 -0.208 0.000 1.500 65 A CA 1.549 53.309 52.037 -0.462 0.000 0.766 65 A CB -2.258 16.470 19.000 -0.454 0.000 1.030 65 A HN 1.954 nan 8.150 nan 0.000 0.489 66 G N -1.475 107.226 108.800 -0.164 0.000 2.186 66 G HA2 -0.237 3.728 3.960 0.008 0.000 0.266 66 G HA3 -0.237 3.728 3.960 0.008 0.000 0.266 66 G C 0.001 174.865 174.900 -0.062 0.000 0.982 66 G CA 1.865 46.908 45.100 -0.094 0.000 0.670 66 G HN 2.321 nan 8.290 nan 0.000 0.533 67 E N -0.608 119.553 120.200 -0.064 0.000 2.235 67 E HA 0.648 5.003 4.350 0.008 0.000 0.265 67 E C -0.047 176.548 176.600 -0.008 0.000 0.940 67 E CA -1.178 55.215 56.400 -0.011 0.000 0.819 67 E CB 2.087 31.814 29.700 0.044 0.000 1.206 67 E HN 0.150 nan 8.360 nan 0.000 0.409 68 V N 2.138 122.073 119.914 0.034 0.000 2.458 68 V HA 0.114 4.239 4.120 0.008 0.000 0.287 68 V C 0.739 176.879 176.094 0.077 0.000 1.009 68 V CA 1.162 63.497 62.300 0.059 0.000 1.091 68 V CB 0.291 32.159 31.823 0.075 0.000 0.960 68 V HN 0.905 nan 8.190 nan 0.000 0.476 69 A N 4.116 126.973 122.820 0.061 0.000 2.259 69 A HA 0.699 5.024 4.320 0.008 0.000 0.213 69 A C 0.918 178.569 177.584 0.112 0.000 1.209 69 A CA 0.625 52.677 52.037 0.024 0.000 0.910 69 A CB 0.500 19.296 19.000 -0.340 0.000 0.946 69 A HN 1.038 nan 8.150 nan 0.000 0.497 70 G N -0.364 108.509 108.800 0.122 0.000 2.673 70 G HA2 0.549 4.514 3.960 0.008 0.000 0.292 70 G HA3 0.549 4.514 3.960 0.008 0.000 0.292 70 G C -1.124 173.853 174.900 0.128 0.000 1.450 70 G CA -0.146 45.016 45.100 0.102 0.000 0.837 70 G HN 0.783 nan 8.290 nan 0.000 0.505 71 I N -1.876 118.760 120.570 0.111 0.000 2.769 71 I HA 0.904 5.079 4.170 0.008 0.000 0.298 71 I C -0.336 175.853 176.117 0.120 0.000 1.128 71 I CA -1.459 59.916 61.300 0.125 0.000 1.031 71 I CB 2.500 40.577 38.000 0.128 0.000 1.235 71 I HN 0.796 nan 8.210 nan 0.000 0.423 72 A N 5.316 128.217 122.820 0.135 0.000 2.330 72 A HA 0.811 5.136 4.320 0.008 0.000 0.313 72 A C -0.916 176.769 177.584 0.167 0.000 1.124 72 A CA -0.588 51.528 52.037 0.132 0.000 0.774 72 A CB 1.493 20.571 19.000 0.130 0.000 1.198 72 A HN 0.577 nan 8.150 nan 0.000 0.465 73 V N 1.783 121.775 119.914 0.130 0.000 2.531 73 V HA 0.894 5.019 4.120 0.008 0.000 0.301 73 V C 0.522 176.537 176.094 -0.130 0.000 1.034 73 V CA 0.198 62.557 62.300 0.098 0.000 0.865 73 V CB 1.511 33.427 31.823 0.154 0.000 0.995 73 V HN 1.415 nan 8.190 nan 0.000 0.424 74 G N 3.060 111.693 108.800 -0.279 0.000 2.608 74 G HA2 0.808 4.773 3.960 0.008 0.000 0.291 74 G HA3 0.808 4.773 3.960 0.008 0.000 0.291 74 G C -1.982 172.219 174.900 -1.166 0.000 1.425 74 G CA -0.558 43.812 45.100 -1.218 0.000 0.787 74 G HN 0.961 nan 8.290 nan 0.000 0.484 75 Y N -3.429 116.079 120.300 -1.320 0.000 2.641 75 Y HA 0.685 5.239 4.550 0.007 0.000 0.333 75 Y C -3.026 172.435 175.900 -0.732 0.000 1.174 75 Y CA -3.066 54.566 58.100 -0.780 0.000 1.057 75 Y CB 0.540 38.768 38.460 -0.385 0.000 1.322 75 Y HN 0.464 nan 8.280 nan 0.000 0.457 76 P HA 0.061 nan 4.420 nan 0.000 0.262 76 P C 0.568 177.919 177.300 0.085 0.000 1.182 76 P CA 1.164 64.285 63.100 0.035 0.000 0.761 76 P CB 0.995 32.761 31.700 0.111 0.000 0.795 77 A N 5.136 127.993 122.820 0.060 0.000 1.971 77 A HA -0.255 4.070 4.320 0.008 0.000 0.222 77 A C 1.780 179.374 177.584 0.017 0.000 1.182 77 A CA 1.884 53.948 52.037 0.045 0.000 0.649 77 A CB -0.974 18.033 19.000 0.012 0.000 0.818 77 A HN 0.680 nan 8.150 nan 0.000 0.458 78 E N -0.323 119.886 120.200 0.015 0.000 2.472 78 E HA -0.169 4.186 4.350 0.008 0.000 0.200 78 E C 0.021 176.597 176.600 -0.040 0.000 1.046 78 E CA 1.218 57.610 56.400 -0.013 0.000 0.871 78 E CB -0.384 29.316 29.700 0.000 0.000 0.806 78 E HN 0.538 nan 8.360 nan 0.000 0.533 79 D N 1.292 121.665 120.400 -0.044 0.000 2.339 79 D HA -0.040 4.605 4.640 0.008 0.000 0.217 79 D C 1.473 177.612 176.300 -0.267 0.000 1.050 79 D CA 0.224 54.145 54.000 -0.131 0.000 0.856 79 D CB 0.127 40.849 40.800 -0.131 0.000 0.922 79 D HN 0.469 nan 8.370 nan 0.000 0.518 80 E N 0.580 120.647 120.200 -0.222 0.000 2.274 80 E HA -0.145 4.210 4.350 0.008 0.000 0.194 80 E C 1.281 177.715 176.600 -0.276 0.000 0.996 80 E CA 0.796 57.002 56.400 -0.322 0.000 0.840 80 E CB 0.312 29.910 29.700 -0.170 0.000 0.772 80 E HN -0.119 nan 8.360 nan 0.000 0.491 81 K N -0.063 120.223 120.400 -0.191 0.000 2.356 81 K HA 0.105 4.430 4.320 0.008 0.000 0.195 81 K C 1.663 178.181 176.600 -0.136 0.000 1.037 81 K CA 0.363 56.564 56.287 -0.144 0.000 1.014 81 K CB 0.274 32.714 32.500 -0.101 0.000 0.815 81 K HN 0.318 nan 8.250 nan 0.000 0.507 82 I N -1.986 118.491 120.570 -0.154 0.000 3.968 82 I HA 0.129 4.304 4.170 0.008 0.000 0.328 82 I C 1.339 177.366 176.117 -0.149 0.000 1.290 82 I CA 0.023 61.249 61.300 -0.123 0.000 1.163 82 I CB -0.125 37.821 38.000 -0.091 0.000 1.024 82 I HN -0.082 nan 8.210 nan 0.000 0.413 83 I N -0.723 119.691 120.570 -0.260 0.000 2.493 83 I HA -0.087 4.088 4.170 0.008 0.000 0.254 83 I C 1.227 177.239 176.117 -0.174 0.000 1.160 83 I CA 1.295 62.398 61.300 -0.328 0.000 1.445 83 I CB -0.647 36.946 38.000 -0.679 0.000 1.086 83 I HN 0.073 nan 8.210 nan 0.000 0.433 84 D N 1.425 121.759 120.400 -0.111 0.000 2.333 84 D HA -0.056 4.589 4.640 0.008 0.000 0.208 84 D C 1.991 178.307 176.300 0.026 0.000 0.984 84 D CA 0.541 54.564 54.000 0.039 0.000 0.873 84 D CB 0.026 40.839 40.800 0.023 0.000 0.935 84 D HN 0.531 nan 8.370 nan 0.000 0.521 85 E N 0.810 120.993 120.200 -0.028 0.000 2.070 85 E HA -0.179 4.176 4.350 0.008 0.000 0.197 85 E C -0.663 175.858 176.600 -0.132 0.000 1.004 85 E CA 1.107 57.469 56.400 -0.062 0.000 0.805 85 E CB -0.902 28.771 29.700 -0.045 0.000 0.744 85 E HN 0.285 nan 8.360 nan 0.000 0.451 86 P HA -0.185 nan 4.420 nan 0.000 0.216 86 P C 1.506 178.430 177.300 -0.627 0.000 1.150 86 P CA 1.012 63.753 63.100 -0.599 0.000 0.843 86 P CB -0.005 31.318 31.700 -0.629 0.000 0.787 87 L N -0.862 120.091 121.223 -0.450 0.000 2.141 87 L HA -0.128 4.217 4.340 0.008 0.000 0.209 87 L C 2.327 179.064 176.870 -0.223 0.000 1.094 87 L CA 1.585 56.203 54.840 -0.369 0.000 0.763 87 L CB -0.244 41.680 42.059 -0.225 0.000 0.908 87 L HN -0.043 nan 8.230 nan 0.000 0.437 88 R N -0.389 119.985 120.500 -0.209 0.000 2.092 88 R HA -0.155 4.190 4.340 0.008 0.000 0.231 88 R C 1.993 178.287 176.300 -0.009 0.000 1.119 88 R CA 1.085 57.103 56.100 -0.137 0.000 0.970 88 R CB -0.184 30.047 30.300 -0.115 0.000 0.864 88 R HN 0.492 nan 8.270 nan 0.000 0.440 89 E N 0.629 120.789 120.200 -0.066 0.000 2.017 89 E HA -0.102 4.253 4.350 0.008 0.000 0.193 89 E C 0.656 177.296 176.600 0.066 0.000 0.997 89 E CA 0.940 57.332 56.400 -0.013 0.000 0.804 89 E CB -0.023 29.640 29.700 -0.063 0.000 0.757 89 E HN -0.013 nan 8.360 nan 0.000 0.448 90 V N 1.157 121.092 119.914 0.036 0.000 3.332 90 V HA -0.149 3.976 4.120 0.008 0.000 0.305 90 V C 0.779 177.090 176.094 0.362 0.000 1.114 90 V CA 1.088 63.506 62.300 0.196 0.000 1.194 90 V CB 0.094 31.986 31.823 0.115 0.000 1.027 90 V HN 0.433 nan 8.190 nan 0.000 0.492 91 F N -0.719 119.300 119.950 0.116 0.000 2.523 91 F HA -0.321 4.211 4.527 0.010 0.000 0.742 91 F C 1.961 177.802 175.800 0.069 0.000 0.486 91 F CA 1.992 60.031 58.000 0.065 0.000 0.787 91 F CB -1.232 37.772 39.000 0.007 0.000 1.633 91 F HN 0.539 nan 8.300 nan 0.000 0.276 92 K N 0.914 121.453 120.400 0.231 0.000 2.032 92 K HA -0.192 4.133 4.320 0.008 0.000 0.209 92 K C 1.677 178.314 176.600 0.062 0.000 1.048 92 K CA 2.079 58.437 56.287 0.119 0.000 0.927 92 K CB -0.232 32.319 32.500 0.085 0.000 0.712 92 K HN 0.422 nan 8.250 nan 0.000 0.441 93 K N -0.479 119.951 120.400 0.050 0.000 2.211 93 K HA -0.145 4.180 4.320 0.008 0.000 0.204 93 K C 1.350 177.821 176.600 -0.214 0.000 1.047 93 K CA 1.052 57.301 56.287 -0.063 0.000 0.935 93 K CB -0.125 32.337 32.500 -0.063 0.000 0.728 93 K HN 0.407 nan 8.250 nan 0.000 0.452 94 H N -0.836 118.220 119.070 -0.022 0.000 2.505 94 H HA 0.110 4.669 4.556 0.005 0.000 0.289 94 H C 0.959 176.245 175.328 -0.071 0.000 1.052 94 H CA 0.583 56.591 56.048 -0.067 0.000 1.156 94 H CB 0.824 30.504 29.762 -0.136 0.000 1.507 94 H HN 0.436 nan 8.280 nan 0.000 0.548 95 G N 1.202 110.014 108.800 0.020 0.000 2.155 95 G HA2 -0.260 3.705 3.960 0.008 0.000 0.257 95 G HA3 -0.260 3.705 3.960 0.008 0.000 0.257 95 G C 0.028 174.938 174.900 0.017 0.000 0.983 95 G CA -0.052 45.056 45.100 0.014 0.000 0.676 95 G HN 0.120 nan 8.290 nan 0.000 0.528 96 L N -0.106 121.128 121.223 0.018 0.000 2.379 96 L HA 0.744 5.089 4.340 0.008 0.000 0.269 96 L C 2.035 178.992 176.870 0.146 0.000 1.084 96 L CA 0.301 55.160 54.840 0.033 0.000 0.802 96 L CB 0.440 42.417 42.059 -0.137 0.000 1.175 96 L HN 0.310 nan 8.230 nan 0.000 0.448 97 A N 1.875 124.782 122.820 0.144 0.000 1.940 97 A HA -0.257 4.068 4.320 0.008 0.000 0.221 97 A C 1.506 179.174 177.584 0.141 0.000 1.190 97 A CA 2.423 54.533 52.037 0.122 0.000 0.647 97 A CB -0.504 18.552 19.000 0.093 0.000 0.821 97 A HN 1.038 nan 8.150 nan 0.000 0.457 98 E N -2.521 117.813 120.200 0.223 0.000 4.549 98 E HA -0.278 4.077 4.350 0.008 0.000 0.193 98 E C 0.086 176.674 176.600 -0.021 0.000 0.844 98 E CA 1.253 57.711 56.400 0.098 0.000 2.448 98 E CB -2.161 27.593 29.700 0.089 0.000 1.641 98 E HN 0.668 nan 8.360 nan 0.000 0.584 99 D N 2.134 122.534 120.400 -0.000 0.000 2.676 99 D HA 0.114 4.759 4.640 0.008 0.000 0.239 99 D C 0.530 176.808 176.300 -0.037 0.000 1.213 99 D CA 0.369 54.353 54.000 -0.027 0.000 0.835 99 D CB 0.340 41.134 40.800 -0.011 0.000 1.009 99 D HN 0.249 nan 8.370 nan 0.000 0.479 100 V N 1.172 121.046 119.914 -0.068 0.000 2.694 100 V HA -0.018 4.107 4.120 0.008 0.000 0.306 100 V C 0.370 176.403 176.094 -0.103 0.000 1.054 100 V CA -0.394 61.860 62.300 -0.077 0.000 1.161 100 V CB 0.100 31.819 31.823 -0.173 0.000 0.916 100 V HN 0.214 nan 8.190 nan 0.000 0.490 101 R N 6.853 127.309 120.500 -0.074 0.000 2.449 101 R HA 0.447 4.792 4.340 0.008 0.000 0.296 101 R C -0.775 175.440 176.300 -0.142 0.000 1.047 101 R CA -0.081 55.967 56.100 -0.086 0.000 1.018 101 R CB 0.207 30.468 30.300 -0.066 0.000 0.962 101 R HN 0.703 nan 8.270 nan 0.000 0.428 102 L N 5.354 126.490 121.223 -0.144 0.000 2.492 102 L HA 0.335 4.680 4.340 0.008 0.000 0.259 102 L C -1.171 175.622 176.870 -0.129 0.000 1.229 102 L CA -0.592 54.100 54.840 -0.247 0.000 0.903 102 L CB 0.304 42.312 42.059 -0.083 0.000 1.114 102 L HN 0.687 nan 8.230 nan 0.000 0.494 103 F N 1.309 121.250 119.950 -0.015 0.000 2.137 103 F HA -0.185 4.346 4.527 0.007 0.000 0.491 103 F C 0.168 175.937 175.800 -0.051 0.000 1.255 103 F CA -0.208 57.777 58.000 -0.025 0.000 1.583 103 F CB -0.526 38.457 39.000 -0.028 0.000 2.521 103 F HN 0.222 nan 8.300 nan 0.000 0.727 104 I N 3.878 124.538 120.570 0.151 0.000 2.416 104 I HA 0.097 4.272 4.170 0.008 0.000 0.288 104 I C 0.879 176.998 176.117 0.004 0.000 1.051 104 I CA -0.002 61.326 61.300 0.047 0.000 1.375 104 I CB 1.026 39.034 38.000 0.014 0.000 1.407 104 I HN 0.558 nan 8.210 nan 0.000 0.516 105 E N 5.184 125.361 120.200 -0.038 0.000 2.354 105 E HA 0.121 4.476 4.350 0.008 0.000 0.252 105 E C -0.517 176.012 176.600 -0.119 0.000 1.330 105 E CA 0.129 56.472 56.400 -0.093 0.000 1.658 105 E CB 0.133 29.773 29.700 -0.101 0.000 1.460 105 E HN 0.495 nan 8.360 nan 0.000 0.435 106 E N 0.783 120.909 120.200 -0.123 0.000 4.052 106 E HA 0.036 4.391 4.350 0.008 0.000 0.219 106 E C -0.033 176.458 176.600 -0.181 0.000 1.166 106 E CA 0.002 56.319 56.400 -0.139 0.000 1.338 106 E CB 0.477 30.119 29.700 -0.098 0.000 1.212 106 E HN 0.294 nan 8.360 nan 0.000 0.432 107 E N -0.993 119.042 120.200 -0.274 0.000 2.601 107 E HA 0.047 4.402 4.350 0.008 0.000 0.219 107 E C 0.552 176.875 176.600 -0.462 0.000 0.964 107 E CA -0.041 56.162 56.400 -0.328 0.000 1.050 107 E CB 0.597 30.113 29.700 -0.307 0.000 1.068 107 E HN 0.156 nan 8.360 nan 0.000 0.496 108 T N -0.455 113.805 114.554 -0.490 0.000 2.927 108 T HA 0.624 4.978 4.350 0.008 0.000 0.281 108 T C 0.013 174.528 174.700 -0.308 0.000 0.998 108 T CA -0.769 61.081 62.100 -0.416 0.000 1.019 108 T CB 1.597 70.255 68.868 -0.349 0.000 1.061 108 T HN 0.050 nan 8.240 nan 0.000 0.518 109 L N 1.928 123.011 121.223 -0.234 0.000 2.334 109 L HA 0.527 4.871 4.340 0.008 0.000 0.273 109 L C -2.083 174.755 176.870 -0.054 0.000 1.013 109 L CA -2.828 51.910 54.840 -0.170 0.000 0.816 109 L CB 2.203 44.157 42.059 -0.176 0.000 1.278 109 L HN 0.534 nan 8.230 nan 0.000 0.431 110 P HA -0.021 nan 4.420 nan 0.000 0.270 110 P C 0.154 177.468 177.300 0.023 0.000 1.227 110 P CA 0.201 63.296 63.100 -0.009 0.000 0.788 110 P CB 0.451 32.143 31.700 -0.013 0.000 0.926 111 N N -1.269 117.454 118.700 0.039 0.000 2.941 111 N HA -0.166 4.579 4.740 0.008 0.000 0.201 111 N C -0.456 175.108 175.510 0.090 0.000 0.944 111 N CA 0.985 54.068 53.050 0.055 0.000 1.027 111 N CB -1.157 37.356 38.487 0.043 0.000 0.992 111 N HN 0.716 nan 8.380 nan 0.000 0.585 112 E N -0.136 120.134 120.200 0.116 0.000 2.244 112 E HA 0.377 4.732 4.350 0.008 0.000 0.266 112 E C -1.186 175.542 176.600 0.213 0.000 0.914 112 E CA -0.989 55.517 56.400 0.176 0.000 0.794 112 E CB 0.992 30.826 29.700 0.225 0.000 1.210 112 E HN 0.287 nan 8.360 nan 0.000 0.414 113 W N 4.025 125.349 121.300 0.040 0.000 2.335 113 W HA 0.270 4.934 4.660 0.007 0.000 0.306 113 W C -1.312 175.202 176.519 -0.008 0.000 1.216 113 W CA -0.681 56.669 57.345 0.008 0.000 1.237 113 W CB 0.618 30.066 29.460 -0.020 0.000 1.243 113 W HN 0.553 nan 8.180 nan 0.000 0.493 114 Y N 7.792 127.762 120.300 -0.551 0.000 2.326 114 Y HA 0.398 4.953 4.550 0.008 0.000 0.337 114 Y C -0.668 174.696 175.900 -0.894 0.000 1.023 114 Y CA -1.250 56.531 58.100 -0.533 0.000 1.143 114 Y CB 0.924 39.097 38.460 -0.479 0.000 1.183 114 Y HN 0.372 nan 8.280 nan 0.000 0.485 115 L N 7.172 127.678 121.223 -1.196 0.000 2.342 115 L HA 0.162 4.507 4.340 0.008 0.000 0.285 115 L C 0.787 176.932 176.870 -1.209 0.000 1.095 115 L CA 0.489 54.778 54.840 -0.919 0.000 0.843 115 L CB 0.167 41.953 42.059 -0.455 0.000 1.201 115 L HN 0.919 nan 8.230 nan 0.000 0.445 116 D N 2.288 122.193 120.400 -0.826 0.000 2.110 116 D HA -0.056 4.589 4.640 0.008 0.000 0.202 116 D C -0.014 176.169 176.300 -0.194 0.000 0.975 116 D CA 0.931 54.682 54.000 -0.415 0.000 0.839 116 D CB 0.709 41.375 40.800 -0.223 0.000 0.996 116 D HN 0.518 nan 8.370 nan 0.000 0.464 117 T N -0.517 113.966 114.554 -0.119 0.000 3.012 117 T HA 0.475 4.830 4.350 0.008 0.000 0.330 117 T C -1.414 173.294 174.700 0.013 0.000 1.321 117 T CA -0.669 61.426 62.100 -0.008 0.000 1.067 117 T CB 1.058 69.990 68.868 0.107 0.000 1.235 117 T HN -0.046 nan 8.240 nan 0.000 0.479 118 I N 3.501 124.084 120.570 0.021 0.000 2.355 118 I HA 0.459 4.634 4.170 0.008 0.000 0.288 118 I C -0.083 176.068 176.117 0.055 0.000 0.999 118 I CA -0.576 60.751 61.300 0.046 0.000 1.163 118 I CB 1.903 39.927 38.000 0.040 0.000 1.316 118 I HN 0.468 nan 8.210 nan 0.000 0.454 119 S N 5.240 120.977 115.700 0.062 0.000 2.519 119 S HA 0.566 5.041 4.470 0.008 0.000 0.309 119 S C -0.418 174.215 174.600 0.056 0.000 1.100 119 S CA -0.585 57.650 58.200 0.058 0.000 1.059 119 S CB 2.065 65.299 63.200 0.057 0.000 1.008 119 S HN 0.267 nan 8.310 nan 0.000 0.478 120 V N 3.292 123.235 119.914 0.048 0.000 2.417 120 V HA 0.296 4.420 4.120 0.008 0.000 0.291 120 V C 0.244 176.390 176.094 0.087 0.000 1.024 120 V CA -1.026 61.307 62.300 0.055 0.000 0.861 120 V CB 1.636 33.469 31.823 0.017 0.000 0.985 120 V HN 0.841 nan 8.190 nan 0.000 0.436 121 D N 3.637 124.127 120.400 0.149 0.000 2.571 121 D HA -0.082 4.563 4.640 0.008 0.000 0.231 121 D C 1.153 177.509 176.300 0.094 0.000 1.133 121 D CA 0.245 54.347 54.000 0.169 0.000 0.862 121 D CB 1.150 42.159 40.800 0.347 0.000 1.179 121 D HN 0.558 nan 8.370 nan 0.000 0.474 122 E N 3.656 123.864 120.200 0.013 0.000 2.160 122 E HA -0.189 4.166 4.350 0.008 0.000 0.195 122 E C 1.884 178.407 176.600 -0.127 0.000 0.991 122 E CA 0.928 57.304 56.400 -0.040 0.000 0.810 122 E CB 0.010 29.684 29.700 -0.044 0.000 0.742 122 E HN 0.542 nan 8.360 nan 0.000 0.466 123 R N -0.979 119.356 120.500 -0.276 0.000 2.237 123 R HA -0.052 4.293 4.340 0.008 0.000 0.219 123 R C 0.677 176.567 176.300 -0.682 0.000 1.080 123 R CA 0.571 56.328 56.100 -0.572 0.000 0.995 123 R CB -0.012 29.740 30.300 -0.914 0.000 0.875 123 R HN 0.078 nan 8.270 nan 0.000 0.462 124 F N 0.495 120.432 119.950 -0.022 0.000 2.805 124 F HA 0.266 4.796 4.527 0.005 0.000 0.317 124 F C 0.183 175.924 175.800 -0.098 0.000 1.146 124 F CA -0.724 57.236 58.000 -0.068 0.000 1.265 124 F CB 0.210 39.173 39.000 -0.062 0.000 0.992 124 F HN -0.339 nan 8.300 nan 0.000 0.511 125 R N 0.097 120.618 120.500 0.034 0.000 2.582 125 R HA 0.527 4.872 4.340 0.008 0.000 0.271 125 R C 1.312 177.602 176.300 -0.016 0.000 1.078 125 R CA 0.146 56.244 56.100 -0.003 0.000 1.127 125 R CB -0.148 30.141 30.300 -0.017 0.000 1.038 125 R HN 0.445 nan 8.270 nan 0.000 0.500 126 G N 0.925 109.708 108.800 -0.030 0.000 2.141 126 G HA2 -0.277 3.688 3.960 0.008 0.000 0.242 126 G HA3 -0.277 3.688 3.960 0.008 0.000 0.242 126 G C 0.450 175.326 174.900 -0.040 0.000 0.982 126 G CA 0.387 45.469 45.100 -0.031 0.000 0.662 126 G HN 0.528 nan 8.290 nan 0.000 0.527 127 M N 0.140 119.702 119.600 -0.063 0.000 2.356 127 M HA 0.388 4.873 4.480 0.008 0.000 0.262 127 M C 1.786 178.018 176.300 -0.113 0.000 1.097 127 M CA 0.640 55.886 55.300 -0.090 0.000 0.991 127 M CB 0.734 33.255 32.600 -0.131 0.000 1.450 127 M HN 1.094 nan 8.290 nan 0.000 0.495 128 G N 1.408 110.148 108.800 -0.100 0.000 2.168 128 G HA2 -0.268 3.697 3.960 0.008 0.000 0.257 128 G HA3 -0.268 3.697 3.960 0.008 0.000 0.257 128 G C 0.671 175.471 174.900 -0.167 0.000 0.997 128 G CA 0.414 45.458 45.100 -0.093 0.000 0.708 128 G HN 0.540 nan 8.290 nan 0.000 0.520 129 I N 0.417 120.806 120.570 -0.302 0.000 2.226 129 I HA -0.093 4.082 4.170 0.008 0.000 0.245 129 I C 2.937 178.907 176.117 -0.244 0.000 1.100 129 I CA 1.720 62.695 61.300 -0.542 0.000 1.374 129 I CB -0.465 37.095 38.000 -0.733 0.000 1.057 129 I HN 0.291 nan 8.210 nan 0.000 0.413 130 G N -0.605 108.122 108.800 -0.122 0.000 2.422 130 G HA2 -0.236 3.728 3.960 0.008 0.000 0.218 130 G HA3 -0.236 3.728 3.960 0.008 0.000 0.218 130 G C 1.767 176.673 174.900 0.010 0.000 1.140 130 G CA 0.963 46.044 45.100 -0.032 0.000 0.775 130 G HN 0.378 nan 8.290 nan 0.000 0.545 131 S N -0.298 115.399 115.700 -0.005 0.000 2.395 131 S HA 0.016 4.491 4.470 0.008 0.000 0.225 131 S C 2.325 176.955 174.600 0.050 0.000 1.027 131 S CA 1.009 59.228 58.200 0.032 0.000 0.965 131 S CB -0.167 63.041 63.200 0.013 0.000 0.812 131 S HN 0.179 nan 8.310 nan 0.000 0.482 132 K N 1.022 121.447 120.400 0.041 0.000 2.097 132 K HA 0.079 4.404 4.320 0.008 0.000 0.205 132 K C 2.051 178.726 176.600 0.124 0.000 1.050 132 K CA 0.746 57.094 56.287 0.102 0.000 0.938 132 K CB -0.591 32.025 32.500 0.193 0.000 0.718 132 K HN 0.411 nan 8.250 nan 0.000 0.442 133 L N 0.581 121.872 121.223 0.113 0.000 2.017 133 L HA -0.212 4.133 4.340 0.008 0.000 0.208 133 L C 2.416 179.336 176.870 0.083 0.000 1.073 133 L CA 0.651 55.561 54.840 0.115 0.000 0.745 133 L CB -0.456 41.666 42.059 0.106 0.000 0.894 133 L HN 0.088 nan 8.230 nan 0.000 0.432 134 L N -0.109 121.162 121.223 0.081 0.000 2.083 134 L HA -0.217 4.128 4.340 0.008 0.000 0.209 134 L C 1.955 178.879 176.870 0.090 0.000 1.083 134 L CA 1.810 56.703 54.840 0.089 0.000 0.752 134 L CB -0.790 41.337 42.059 0.113 0.000 0.899 134 L HN 0.209 nan 8.230 nan 0.000 0.433 135 D N -0.214 120.235 120.400 0.081 0.000 2.221 135 D HA -0.113 4.532 4.640 0.008 0.000 0.204 135 D C 1.944 178.256 176.300 0.020 0.000 0.982 135 D CA 1.308 55.342 54.000 0.057 0.000 0.857 135 D CB 0.008 40.841 40.800 0.055 0.000 0.934 135 D HN 0.491 nan 8.370 nan 0.000 0.475 136 A N -0.409 122.420 122.820 0.016 0.000 2.275 136 A HA 0.153 4.478 4.320 0.008 0.000 0.212 136 A C 2.040 179.580 177.584 -0.073 0.000 1.201 136 A CA -0.035 51.992 52.037 -0.018 0.000 0.843 136 A CB -0.142 18.861 19.000 0.005 0.000 0.873 136 A HN 0.165 nan 8.150 nan 0.000 0.492 137 L N -0.746 120.428 121.223 -0.082 0.000 2.249 137 L HA 0.011 4.356 4.340 0.008 0.000 0.207 137 L C -0.747 175.952 176.870 -0.285 0.000 1.090 137 L CA 0.544 55.261 54.840 -0.206 0.000 0.802 137 L CB -1.067 40.916 42.059 -0.127 0.000 0.947 137 L HN 0.161 nan 8.230 nan 0.000 0.453 138 P HA -0.183 nan 4.420 nan 0.000 0.216 138 P C 1.204 178.379 177.300 -0.208 0.000 1.150 138 P CA 1.194 64.184 63.100 -0.183 0.000 0.843 138 P CB 0.162 31.784 31.700 -0.130 0.000 0.787 139 E N -0.798 119.292 120.200 -0.183 0.000 2.106 139 E HA -0.095 4.260 4.350 0.008 0.000 0.192 139 E C 2.022 178.484 176.600 -0.230 0.000 0.984 139 E CA 0.672 56.971 56.400 -0.168 0.000 0.806 139 E CB -1.298 28.330 29.700 -0.121 0.000 0.750 139 E HN -0.017 nan 8.360 nan 0.000 0.458 140 V N 1.070 120.786 119.914 -0.329 0.000 2.282 140 V HA -0.322 3.803 4.120 0.008 0.000 0.249 140 V C 2.293 177.983 176.094 -0.673 0.000 1.057 140 V CA 2.019 64.033 62.300 -0.477 0.000 1.032 140 V CB -1.032 30.424 31.823 -0.612 0.000 0.645 140 V HN 0.322 nan 8.190 nan 0.000 0.447 141 A N -0.207 122.142 122.820 -0.785 0.000 1.858 141 A HA -0.275 4.050 4.320 0.008 0.000 0.216 141 A C 2.352 179.798 177.584 -0.231 0.000 1.190 141 A CA 2.267 53.942 52.037 -0.603 0.000 0.617 141 A CB -0.557 18.264 19.000 -0.298 0.000 0.827 141 A HN 0.532 nan 8.150 nan 0.000 0.443 142 K N -0.327 119.960 120.400 -0.188 0.000 2.032 142 K HA -0.152 4.173 4.320 0.008 0.000 0.209 142 K C 2.102 178.651 176.600 -0.085 0.000 1.048 142 K CA 1.470 57.694 56.287 -0.106 0.000 0.927 142 K CB -0.370 32.070 32.500 -0.100 0.000 0.712 142 K HN 0.366 nan 8.250 nan 0.000 0.441 143 A N 0.780 123.533 122.820 -0.112 0.000 2.019 143 A HA -0.140 4.185 4.320 0.008 0.000 0.219 143 A C 1.974 179.538 177.584 -0.034 0.000 1.164 143 A CA 1.984 53.979 52.037 -0.069 0.000 0.644 143 A CB -0.685 18.270 19.000 -0.074 0.000 0.805 143 A HN 0.568 nan 8.150 nan 0.000 0.449 144 S N -1.438 114.243 115.700 -0.031 0.000 2.603 144 S HA 0.300 4.775 4.470 0.008 0.000 0.229 144 S C 1.443 176.082 174.600 0.065 0.000 0.972 144 S CA 1.161 59.398 58.200 0.061 0.000 0.935 144 S CB -0.671 62.647 63.200 0.196 0.000 0.769 144 S HN 1.966 nan 8.310 nan 0.000 0.536 145 G N 0.618 109.436 108.800 0.030 0.000 2.159 145 G HA2 -0.217 3.748 3.960 0.008 0.000 0.256 145 G HA3 -0.217 3.748 3.960 0.008 0.000 0.256 145 G C 0.007 174.934 174.900 0.045 0.000 0.977 145 G CA 0.237 45.355 45.100 0.031 0.000 0.652 145 G HN 0.522 nan 8.290 nan 0.000 0.531 146 K N -0.451 119.988 120.400 0.065 0.000 2.098 146 K HA 0.700 5.025 4.320 0.008 0.000 0.257 146 K C 1.451 178.079 176.600 0.046 0.000 0.999 146 K CA 0.328 56.664 56.287 0.081 0.000 0.924 146 K CB 0.566 33.159 32.500 0.155 0.000 1.028 146 K HN 0.514 nan 8.250 nan 0.000 0.466 147 Q N 0.190 120.018 119.800 0.046 0.000 2.250 147 Q HA 0.248 4.593 4.340 0.008 0.000 0.200 147 Q C 0.707 176.716 176.000 0.016 0.000 0.941 147 Q CA 1.353 57.170 55.803 0.023 0.000 0.872 147 Q CB 0.156 28.908 28.738 0.023 0.000 0.965 147 Q HN 0.713 nan 8.270 nan 0.000 0.480 148 A N -0.768 122.079 122.820 0.046 0.000 2.454 148 A HA 0.742 5.067 4.320 0.008 0.000 0.302 148 A C -1.019 176.622 177.584 0.094 0.000 1.079 148 A CA -0.571 51.489 52.037 0.039 0.000 0.731 148 A CB 1.381 20.419 19.000 0.064 0.000 1.299 148 A HN 0.520 nan 8.150 nan 0.000 0.413 149 L N 1.920 123.177 121.223 0.057 0.000 2.275 149 L HA 0.665 5.010 4.340 0.008 0.000 0.288 149 L C 0.429 177.441 176.870 0.236 0.000 1.046 149 L CA -0.178 54.765 54.840 0.172 0.000 0.805 149 L CB 1.153 43.253 42.059 0.067 0.000 1.193 149 L HN 0.894 nan 8.230 nan 0.000 0.426 150 G N 4.363 113.316 108.800 0.255 0.000 2.537 150 G HA2 0.719 4.684 3.960 0.008 0.000 0.308 150 G HA3 0.719 4.684 3.960 0.008 0.000 0.308 150 G C -1.448 173.404 174.900 -0.078 0.000 1.237 150 G CA -0.533 44.677 45.100 0.184 0.000 0.968 150 G HN 0.572 nan 8.290 nan 0.000 0.481 151 L N -2.324 118.705 121.223 -0.323 0.000 2.838 151 L HA 0.682 5.027 4.340 0.008 0.000 0.266 151 L C -1.546 175.116 176.870 -0.347 0.000 1.040 151 L CA -1.316 53.257 54.840 -0.444 0.000 0.906 151 L CB 1.642 43.305 42.059 -0.659 0.000 1.501 151 L HN 0.356 nan 8.230 nan 0.000 0.407 152 N N 0.193 118.846 118.700 -0.078 0.000 2.314 152 N HA 0.737 5.481 4.740 0.008 0.000 0.294 152 N C -1.386 174.270 175.510 0.243 0.000 1.029 152 N CA -0.325 52.808 53.050 0.138 0.000 0.845 152 N CB 2.798 41.417 38.487 0.221 0.000 1.321 152 N HN 0.638 nan 8.380 nan 0.000 0.481 153 V N 0.098 120.198 119.914 0.310 0.000 2.417 153 V HA 0.267 4.392 4.120 0.008 0.000 0.291 153 V C 0.426 176.642 176.094 0.204 0.000 1.024 153 V CA -1.094 61.386 62.300 0.300 0.000 0.861 153 V CB 1.819 33.779 31.823 0.230 0.000 0.985 153 V HN 0.512 nan 8.190 nan 0.000 0.436 154 D N 2.353 122.717 120.400 -0.061 0.000 2.533 154 D HA -0.012 4.632 4.640 0.008 0.000 0.236 154 D C 0.834 177.106 176.300 -0.047 0.000 1.137 154 D CA 0.314 54.034 54.000 -0.467 0.000 0.867 154 D CB 0.595 41.148 40.800 -0.412 0.000 1.170 154 D HN 0.444 nan 8.370 nan 0.000 0.474 155 F N 1.761 121.552 119.950 -0.265 0.000 2.176 155 F HA -0.220 4.312 4.527 0.008 0.000 0.301 155 F C 1.990 177.726 175.800 -0.106 0.000 1.071 155 F CA 1.099 59.022 58.000 -0.129 0.000 1.289 155 F CB -0.212 38.728 39.000 -0.099 0.000 1.028 155 F HN 0.403 nan 8.300 nan 0.000 0.494 156 D N -0.818 119.619 120.400 0.061 0.000 2.324 156 D HA -0.034 4.611 4.640 0.008 0.000 0.235 156 D C 0.463 176.748 176.300 -0.025 0.000 1.095 156 D CA 0.396 54.401 54.000 0.007 0.000 0.871 156 D CB -0.455 40.338 40.800 -0.011 0.000 0.906 156 D HN 0.130 nan 8.370 nan 0.000 0.522 157 N N 0.649 119.326 118.700 -0.038 0.000 2.723 157 N HA 0.108 4.853 4.740 0.008 0.000 0.290 157 N C -1.928 173.529 175.510 -0.088 0.000 1.882 157 N CA -1.626 51.390 53.050 -0.056 0.000 0.851 157 N CB 1.150 39.612 38.487 -0.041 0.000 1.234 157 N HN -0.113 nan 8.380 nan 0.000 0.491 158 P HA -0.010 nan 4.420 nan 0.000 0.220 158 P C 1.331 178.554 177.300 -0.128 0.000 1.148 158 P CA 0.732 63.767 63.100 -0.109 0.000 0.803 158 P CB 0.265 31.911 31.700 -0.091 0.000 0.782 159 G N 0.752 109.476 108.800 -0.126 0.000 2.404 159 G HA2 -0.178 3.787 3.960 0.008 0.000 0.215 159 G HA3 -0.178 3.787 3.960 0.008 0.000 0.215 159 G C 1.806 176.560 174.900 -0.242 0.000 1.174 159 G CA 0.963 45.975 45.100 -0.147 0.000 0.780 159 G HN 0.345 nan 8.290 nan 0.000 0.537 160 A N 0.763 123.399 122.820 -0.306 0.000 1.898 160 A HA 0.005 4.330 4.320 0.008 0.000 0.216 160 A C 2.305 179.332 177.584 -0.929 0.000 1.181 160 A CA 1.859 53.530 52.037 -0.610 0.000 0.620 160 A CB -0.462 18.288 19.000 -0.417 0.000 0.819 160 A HN 0.374 nan 8.150 nan 0.000 0.442 161 R N -0.602 119.640 120.500 -0.431 0.000 2.091 161 R HA -0.167 4.178 4.340 0.008 0.000 0.238 161 R C 2.197 178.392 176.300 -0.174 0.000 1.136 161 R CA 1.747 57.716 56.100 -0.219 0.000 0.959 161 R CB -0.162 30.084 30.300 -0.090 0.000 0.856 161 R HN 0.254 nan 8.270 nan 0.000 0.437 162 K N 1.099 121.390 120.400 -0.183 0.000 2.026 162 K HA -0.144 4.181 4.320 0.008 0.000 0.208 162 K C 2.045 178.571 176.600 -0.123 0.000 1.048 162 K CA 1.342 57.560 56.287 -0.115 0.000 0.929 162 K CB -0.655 31.782 32.500 -0.104 0.000 0.713 162 K HN 0.320 nan 8.250 nan 0.000 0.439 163 L N 0.296 121.375 121.223 -0.241 0.000 1.997 163 L HA -0.291 4.054 4.340 0.008 0.000 0.216 163 L C 2.307 179.144 176.870 -0.054 0.000 1.074 163 L CA 1.899 56.614 54.840 -0.209 0.000 0.763 163 L CB -0.505 41.334 42.059 -0.366 0.000 0.890 163 L HN 0.303 nan 8.230 nan 0.000 0.434 164 Y N -0.523 119.749 120.300 -0.047 0.000 2.145 164 Y HA -0.266 4.288 4.550 0.008 0.000 0.286 164 Y C 2.715 178.726 175.900 0.185 0.000 1.145 164 Y CA 0.512 58.585 58.100 -0.044 0.000 1.148 164 Y CB -0.570 37.689 38.460 -0.334 0.000 0.981 164 Y HN 0.347 nan 8.280 nan 0.000 0.507 165 A N 0.339 123.308 122.820 0.248 0.000 1.948 165 A HA -0.278 4.047 4.320 0.008 0.000 0.220 165 A C 2.343 180.013 177.584 0.143 0.000 1.177 165 A CA 2.205 54.352 52.037 0.185 0.000 0.636 165 A CB -1.067 17.987 19.000 0.090 0.000 0.815 165 A HN 0.524 nan 8.150 nan 0.000 0.449 166 S N -1.599 114.168 115.700 0.112 0.000 2.515 166 S HA 0.004 4.479 4.470 0.008 0.000 0.231 166 S C 1.392 176.058 174.600 0.110 0.000 0.987 166 S CA 1.187 59.435 58.200 0.081 0.000 0.936 166 S CB -0.061 63.165 63.200 0.044 0.000 0.766 166 S HN 0.316 nan 8.310 nan 0.000 0.528 167 K N 0.862 121.381 120.400 0.199 0.000 2.374 167 K HA 0.396 4.721 4.320 0.008 0.000 0.196 167 K C 1.198 177.861 176.600 0.105 0.000 1.023 167 K CA 0.303 56.707 56.287 0.196 0.000 1.103 167 K CB -0.064 32.651 32.500 0.359 0.000 0.848 167 K HN 0.534 nan 8.250 nan 0.000 0.528 168 G N 0.278 109.141 108.800 0.104 0.000 2.148 168 G HA2 -0.230 3.735 3.960 0.008 0.000 0.203 168 G HA3 -0.230 3.735 3.960 0.008 0.000 0.203 168 G C -0.204 174.655 174.900 -0.068 0.000 0.993 168 G CA -0.605 44.489 45.100 -0.010 0.000 0.661 168 G HN 0.160 nan 8.290 nan 0.000 0.518 169 F N 1.488 121.462 119.950 0.041 0.000 2.429 169 F HA 0.593 5.125 4.527 0.008 0.000 0.348 169 F C 0.941 176.766 175.800 0.041 0.000 1.109 169 F CA 0.085 58.107 58.000 0.036 0.000 1.232 169 F CB 1.024 40.054 39.000 0.050 0.000 1.157 169 F HN -0.188 nan 8.300 nan 0.000 0.564 170 K N 1.906 122.424 120.400 0.197 0.000 2.371 170 K HA 0.270 4.595 4.320 0.008 0.000 0.251 170 K C -1.355 175.331 176.600 0.144 0.000 0.934 170 K CA -1.029 55.336 56.287 0.130 0.000 0.798 170 K CB 1.848 34.392 32.500 0.074 0.000 1.204 170 K HN 0.429 nan 8.250 nan 0.000 0.427 171 D N 1.153 121.623 120.400 0.117 0.000 2.488 171 D HA 0.017 4.662 4.640 0.008 0.000 0.238 171 D C 0.779 177.154 176.300 0.125 0.000 1.138 171 D CA 0.192 54.262 54.000 0.117 0.000 0.873 171 D CB 1.055 41.904 40.800 0.081 0.000 1.183 171 D HN 0.124 nan 8.370 nan 0.000 0.458 172 V N 1.021 121.034 119.914 0.165 0.000 3.103 172 V HA 0.137 4.262 4.120 0.008 0.000 0.229 172 V C 0.537 176.722 176.094 0.151 0.000 1.304 172 V CA 0.787 63.184 62.300 0.162 0.000 1.298 172 V CB 0.717 32.665 31.823 0.208 0.000 1.093 172 V HN 0.688 nan 8.190 nan 0.000 0.489 173 T N -1.346 113.325 114.554 0.195 0.000 2.645 173 T HA 0.459 4.814 4.350 0.008 0.000 0.300 173 T C -0.901 173.932 174.700 0.222 0.000 1.210 173 T CA -0.390 61.806 62.100 0.160 0.000 1.034 173 T CB 2.016 70.942 68.868 0.097 0.000 1.537 173 T HN 0.070 nan 8.240 nan 0.000 0.492 174 T N 1.407 116.078 114.554 0.195 0.000 2.887 174 T HA 0.759 5.114 4.350 0.008 0.000 0.288 174 T C -0.634 174.155 174.700 0.149 0.000 1.021 174 T CA -0.725 61.516 62.100 0.235 0.000 1.000 174 T CB 1.092 70.093 68.868 0.222 0.000 1.034 174 T HN 0.479 nan 8.240 nan 0.000 0.467 175 M N 1.285 120.981 119.600 0.160 0.000 2.691 175 M HA 0.534 5.019 4.480 0.008 0.000 0.293 175 M C -0.839 175.513 176.300 0.086 0.000 1.259 175 M CA -0.920 54.434 55.300 0.090 0.000 0.827 175 M CB 2.654 35.300 32.600 0.077 0.000 1.753 175 M HN 0.416 nan 8.290 nan 0.000 0.465 176 T N 1.263 115.842 114.554 0.043 0.000 2.847 176 T HA 0.659 5.014 4.350 0.008 0.000 0.291 176 T C -0.421 174.302 174.700 0.038 0.000 0.998 176 T CA -0.443 61.690 62.100 0.055 0.000 0.967 176 T CB 0.873 69.743 68.868 0.004 0.000 0.954 176 T HN 0.571 nan 8.240 nan 0.000 0.441 177 I N 1.594 122.210 120.570 0.077 0.000 2.388 177 I HA 0.649 4.824 4.170 0.008 0.000 0.281 177 I C 0.837 176.984 176.117 0.050 0.000 1.046 177 I CA -1.140 60.139 61.300 -0.035 0.000 1.187 177 I CB -0.459 37.332 38.000 -0.349 0.000 1.351 177 I HN 0.831 nan 8.210 nan 0.000 0.472 178 S N 4.371 120.088 115.700 0.028 0.000 3.405 178 S HA 0.001 4.476 4.470 0.008 0.000 0.373 178 S C 1.667 176.300 174.600 0.054 0.000 0.939 178 S CA 1.472 59.694 58.200 0.035 0.000 1.295 178 S CB -1.504 61.716 63.200 0.034 0.000 0.919 178 S HN 2.849 nan 8.310 nan 0.000 0.535 179 G N -0.878 107.951 108.800 0.047 0.000 2.349 179 G HA2 -0.012 3.953 3.960 0.008 0.000 0.213 179 G HA3 -0.012 3.953 3.960 0.008 0.000 0.213 179 G C -0.070 174.853 174.900 0.039 0.000 1.044 179 G CA 0.536 45.658 45.100 0.037 0.000 0.633 179 G HN 1.891 nan 8.290 nan 0.000 0.506 180 H N 0.457 119.589 119.070 0.104 0.000 2.472 180 H HA 0.849 5.410 4.556 0.008 0.000 0.335 180 H C 0.187 175.567 175.328 0.088 0.000 1.136 180 H CA -0.017 56.073 56.048 0.071 0.000 1.264 180 H CB 1.248 31.059 29.762 0.082 0.000 1.486 180 H HN 0.564 nan 8.280 nan 0.000 0.517 181 L N 1.963 123.073 121.223 -0.189 0.000 2.350 181 L HA 0.406 4.751 4.340 0.008 0.000 0.275 181 L C -0.999 175.689 176.870 -0.304 0.000 1.099 181 L CA -0.233 54.390 54.840 -0.361 0.000 0.808 181 L CB 0.666 42.101 42.059 -1.040 0.000 1.149 181 L HN 0.776 nan 8.230 nan 0.000 0.442 182 Y N 1.393 121.676 120.300 -0.027 0.000 2.477 182 Y HA 0.324 4.879 4.550 0.008 0.000 0.347 182 Y C 0.122 176.285 175.900 0.439 0.000 0.981 182 Y CA -1.135 57.124 58.100 0.265 0.000 1.033 182 Y CB 1.599 40.165 38.460 0.176 0.000 1.245 182 Y HN 0.469 nan 8.280 nan 0.000 0.455 183 N N 1.695 120.729 118.700 0.556 0.000 2.472 183 N HA 0.031 4.776 4.740 0.008 0.000 0.277 183 N C -0.920 174.775 175.510 0.308 0.000 1.081 183 N CA -0.212 53.061 53.050 0.372 0.000 0.973 183 N CB 0.734 39.316 38.487 0.158 0.000 1.105 183 N HN 0.654 nan 8.380 nan 0.000 0.470 184 H N 3.433 122.635 119.070 0.220 0.000 2.652 184 H HA 0.293 4.853 4.556 0.008 0.000 0.298 184 H C -0.625 174.800 175.328 0.162 0.000 1.076 184 H CA -0.015 56.139 56.048 0.178 0.000 1.360 184 H CB 0.667 30.515 29.762 0.143 0.000 1.421 184 H HN 0.431 nan 8.280 nan 0.000 0.464 185 M N 3.986 123.505 119.600 -0.135 0.000 2.528 185 M HA 0.347 4.832 4.480 0.008 0.000 0.321 185 M C -0.616 175.787 176.300 0.172 0.000 1.153 185 M CA -0.703 54.648 55.300 0.085 0.000 0.951 185 M CB 2.707 35.380 32.600 0.121 0.000 1.705 185 M HN 0.498 nan 8.290 nan 0.000 0.451 186 Q N 1.495 121.450 119.800 0.259 0.000 2.423 186 Q HA 0.562 4.907 4.340 0.008 0.000 0.278 186 Q C -1.376 174.591 176.000 -0.056 0.000 1.097 186 Q CA -1.003 54.902 55.803 0.170 0.000 0.809 186 Q CB 3.815 32.638 28.738 0.141 0.000 1.391 186 Q HN 0.500 nan 8.270 nan 0.000 0.428 187 K N 0.783 120.982 120.400 -0.335 0.000 2.471 187 K HA 0.256 4.581 4.320 0.008 0.000 0.252 187 K C -1.187 175.248 176.600 -0.275 0.000 0.938 187 K CA -0.235 55.729 56.287 -0.539 0.000 0.796 187 K CB 1.968 33.669 32.500 -1.332 0.000 1.161 187 K HN 0.365 nan 8.250 nan 0.000 0.425 188 E N 2.326 122.419 120.200 -0.179 0.000 2.324 188 E HA 0.053 4.408 4.350 0.008 0.000 0.271 188 E C 0.707 177.236 176.600 -0.118 0.000 1.028 188 E CA 0.119 56.455 56.400 -0.107 0.000 0.890 188 E CB 1.187 30.847 29.700 -0.067 0.000 1.004 188 E HN 0.506 nan 8.360 nan 0.000 0.431 189 V N -0.485 119.374 119.914 -0.092 0.000 3.484 189 V HA 0.460 4.585 4.120 0.008 0.000 0.252 189 V C 0.868 176.925 176.094 -0.062 0.000 1.282 189 V CA 1.141 63.387 62.300 -0.091 0.000 1.104 189 V CB -0.947 30.813 31.823 -0.105 0.000 0.868 189 V HN 1.029 nan 8.190 nan 0.000 0.457 190 E N 0.000 120.174 120.200 -0.042 0.000 2.725 190 E HA 0.000 4.355 4.350 0.008 0.000 0.291 190 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 190 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440