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 2cj8_1_B DATA FIRST_RESID 5 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.511 175.510 0.002 0.000 1.280 5 N CA 0.000 53.054 53.050 0.007 0.000 0.885 5 N CB 0.000 38.495 38.487 0.013 0.000 1.341 6 L N 1.593 122.813 121.223 -0.004 0.000 2.013 6 L HA -0.027 4.309 4.340 -0.007 0.000 0.212 6 L C 1.859 178.717 176.870 -0.020 0.000 1.073 6 L CA 1.919 56.753 54.840 -0.009 0.000 0.753 6 L CB -0.469 41.584 42.059 -0.011 0.000 0.890 6 L HN -0.011 nan 8.230 nan 0.000 0.432 7 V N -0.798 119.098 119.914 -0.030 0.000 2.453 7 V HA -0.223 3.893 4.120 -0.007 0.000 0.247 7 V C 2.513 178.554 176.094 -0.088 0.000 1.048 7 V CA 1.765 64.031 62.300 -0.057 0.000 1.049 7 V CB -0.523 31.266 31.823 -0.057 0.000 0.672 7 V HN 0.531 nan 8.190 nan 0.000 0.457 8 E N 0.124 120.293 120.200 -0.052 0.000 2.047 8 E HA -0.183 4.163 4.350 -0.007 0.000 0.191 8 E C 2.286 178.895 176.600 0.015 0.000 0.987 8 E CA 1.737 58.119 56.400 -0.031 0.000 0.799 8 E CB -0.057 29.672 29.700 0.048 0.000 0.752 8 E HN 0.604 nan 8.360 nan 0.000 0.449 9 T N 0.198 114.765 114.554 0.021 0.000 2.708 9 T HA -0.146 4.200 4.350 -0.007 0.000 0.266 9 T C 1.904 176.616 174.700 0.021 0.000 1.037 9 T CA 1.813 63.934 62.100 0.035 0.000 1.146 9 T CB -0.536 68.345 68.868 0.021 0.000 0.865 9 T HN 0.222 nan 8.240 nan 0.000 0.435 10 T N 1.259 115.805 114.554 -0.013 0.000 2.708 10 T HA -0.129 4.217 4.350 -0.007 0.000 0.266 10 T C 2.284 176.962 174.700 -0.038 0.000 1.037 10 T CA 1.322 63.407 62.100 -0.024 0.000 1.146 10 T CB -0.744 68.101 68.868 -0.038 0.000 0.865 10 T HN 0.435 nan 8.240 nan 0.000 0.435 11 c N 1.503 120.038 118.600 -0.108 0.000 2.446 11 c HA 0.136 4.702 4.570 -0.007 0.000 0.279 11 c C 3.236 177.308 174.090 -0.030 0.000 1.366 11 c CA 0.719 56.932 56.329 -0.193 0.000 1.763 11 c CB -1.168 41.064 42.510 -0.464 0.000 1.929 11 c HN 0.733 nan 8.230 nan 0.000 0.509 12 K N 1.279 121.780 120.400 0.169 0.000 2.147 12 K HA -0.161 4.155 4.320 -0.007 0.000 0.205 12 K C 1.384 178.095 176.600 0.186 0.000 1.049 12 K CA 1.982 58.513 56.287 0.407 0.000 0.936 12 K CB -1.020 31.677 32.500 0.328 0.000 0.722 12 K HN 0.745 nan 8.250 nan 0.000 0.446 13 N N 0.904 119.663 118.700 0.099 0.000 2.313 13 N HA -0.021 4.715 4.740 -0.007 0.000 0.207 13 N C 0.267 175.802 175.510 0.041 0.000 1.141 13 N CA 0.649 53.733 53.050 0.057 0.000 0.830 13 N CB 0.094 38.602 38.487 0.035 0.000 1.008 13 N HN 0.511 nan 8.380 nan 0.000 0.481 14 T N -3.937 110.648 114.554 0.052 0.000 2.948 14 T HA 0.437 4.783 4.350 -0.007 0.000 0.285 14 T C -1.721 173.005 174.700 0.044 0.000 1.019 14 T CA -1.723 60.395 62.100 0.030 0.000 1.013 14 T CB 1.250 70.123 68.868 0.008 0.000 1.117 14 T HN -0.196 nan 8.240 nan 0.000 0.533 15 P HA 0.134 nan 4.420 nan 0.000 0.230 15 P C 0.022 177.348 177.300 0.043 0.000 1.158 15 P CA 0.634 63.750 63.100 0.026 0.000 0.769 15 P CB 0.126 31.827 31.700 0.003 0.000 0.807 16 N N -1.317 117.413 118.700 0.051 0.000 2.653 16 N HA 0.037 4.773 4.740 -0.007 0.000 0.261 16 N C -0.043 175.523 175.510 0.093 0.000 1.216 16 N CA -0.471 52.620 53.050 0.069 0.000 0.784 16 N CB 0.393 38.903 38.487 0.039 0.000 1.327 16 N HN -0.179 nan 8.380 nan 0.000 0.539 17 Y N 2.602 122.902 120.300 -0.000 0.000 2.081 17 Y HA -0.273 4.273 4.550 -0.007 0.000 0.280 17 Y C 2.093 177.994 175.900 0.001 0.000 1.163 17 Y CA 2.153 60.253 58.100 0.000 0.000 1.135 17 Y CB 0.370 38.830 38.460 0.001 0.000 0.970 17 Y HN 0.553 nan 8.280 nan 0.000 0.498 18 Q N -0.677 119.237 119.800 0.191 0.000 1.993 18 Q HA -0.234 4.102 4.340 -0.007 0.000 0.202 18 Q C 2.283 178.293 176.000 0.016 0.000 0.984 18 Q CA 1.853 57.719 55.803 0.106 0.000 0.837 18 Q CB -0.705 28.099 28.738 0.111 0.000 0.902 18 Q HN 0.501 nan 8.270 nan 0.000 0.423 19 L N 0.805 122.041 121.223 0.023 0.000 2.079 19 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 19 L C 2.487 179.342 176.870 -0.026 0.000 1.081 19 L CA 1.662 56.504 54.840 0.004 0.000 0.752 19 L CB -0.767 41.302 42.059 0.016 0.000 0.896 19 L HN 0.386 nan 8.230 nan 0.000 0.433 20 c N -0.755 117.816 118.600 -0.049 0.000 2.413 20 c HA -0.188 4.378 4.570 -0.007 0.000 0.278 20 c C 2.736 176.757 174.090 -0.116 0.000 1.224 20 c CA 1.246 57.524 56.329 -0.085 0.000 1.732 20 c CB -1.097 41.345 42.510 -0.113 0.000 2.050 20 c HN 0.609 nan 8.230 nan 0.000 0.463 21 L N 0.839 121.953 121.223 -0.181 0.000 2.012 21 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 21 L C 2.922 179.741 176.870 -0.086 0.000 1.073 21 L CA 2.155 56.890 54.840 -0.175 0.000 0.748 21 L CB -0.779 41.135 42.059 -0.241 0.000 0.891 21 L HN 0.453 nan 8.230 nan 0.000 0.431 22 K N -0.447 119.921 120.400 -0.053 0.000 2.032 22 K HA -0.185 4.131 4.320 -0.007 0.000 0.209 22 K C 1.956 178.541 176.600 -0.024 0.000 1.048 22 K CA 2.087 58.359 56.287 -0.025 0.000 0.927 22 K CB -0.112 32.383 32.500 -0.007 0.000 0.712 22 K HN 0.295 nan 8.250 nan 0.000 0.441 23 T N 2.283 116.821 114.554 -0.027 0.000 2.701 23 T HA -0.102 4.244 4.350 -0.007 0.000 0.263 23 T C 1.984 176.668 174.700 -0.026 0.000 1.040 23 T CA 1.347 63.434 62.100 -0.021 0.000 1.147 23 T CB -0.187 68.670 68.868 -0.019 0.000 0.865 23 T HN 0.150 nan 8.240 nan 0.000 0.426 24 L N 0.487 121.687 121.223 -0.039 0.000 1.994 24 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 24 L C 2.569 179.420 176.870 -0.032 0.000 1.071 24 L CA 1.268 56.085 54.840 -0.038 0.000 0.745 24 L CB -0.682 41.345 42.059 -0.053 0.000 0.892 24 L HN 0.235 nan 8.230 nan 0.000 0.431 25 L N -0.708 120.494 121.223 -0.036 0.000 2.191 25 L HA -0.152 4.184 4.340 -0.007 0.000 0.212 25 L C 2.299 179.158 176.870 -0.017 0.000 1.103 25 L CA 0.766 55.590 54.840 -0.027 0.000 0.769 25 L CB -0.437 41.605 42.059 -0.029 0.000 0.908 25 L HN 0.214 nan 8.230 nan 0.000 0.438 26 S N -1.360 114.330 115.700 -0.015 0.000 2.660 26 S HA -0.039 4.427 4.470 -0.007 0.000 0.228 26 S C 0.402 174.997 174.600 -0.008 0.000 0.966 26 S CA 0.333 58.527 58.200 -0.009 0.000 0.940 26 S CB -0.371 62.825 63.200 -0.007 0.000 0.773 26 S HN 0.321 nan 8.310 nan 0.000 0.535 27 D N 0.676 121.069 120.400 -0.011 0.000 2.629 27 D HA 0.266 4.902 4.640 -0.007 0.000 0.250 27 D C 0.335 176.629 176.300 -0.009 0.000 1.126 27 D CA -0.432 53.563 54.000 -0.009 0.000 0.852 27 D CB 1.191 41.985 40.800 -0.010 0.000 1.335 27 D HN -0.144 nan 8.370 nan 0.000 0.518 28 K N 1.738 122.134 120.400 -0.007 0.000 2.211 28 K HA -0.111 4.205 4.320 -0.007 0.000 0.204 28 K C 1.645 178.241 176.600 -0.007 0.000 1.047 28 K CA 1.068 57.352 56.287 -0.006 0.000 0.935 28 K CB 0.295 32.792 32.500 -0.004 0.000 0.728 28 K HN 0.312 nan 8.250 nan 0.000 0.452 29 R N 0.292 120.787 120.500 -0.007 0.000 2.235 29 R HA -0.052 4.284 4.340 -0.007 0.000 0.213 29 R C 2.360 178.654 176.300 -0.010 0.000 1.059 29 R CA 1.220 57.315 56.100 -0.008 0.000 0.997 29 R CB -0.146 30.150 30.300 -0.007 0.000 0.884 29 R HN 0.240 nan 8.270 nan 0.000 0.462 30 S N 0.911 116.603 115.700 -0.013 0.000 2.383 30 S HA -0.087 4.379 4.470 -0.007 0.000 0.227 30 S C 2.291 176.882 174.600 -0.015 0.000 1.026 30 S CA 0.806 58.996 58.200 -0.017 0.000 0.981 30 S CB -0.153 63.034 63.200 -0.022 0.000 0.818 30 S HN 0.335 nan 8.310 nan 0.000 0.472 31 A N 1.995 124.808 122.820 -0.012 0.000 1.986 31 A HA -0.080 4.236 4.320 -0.007 0.000 0.220 31 A C 2.447 180.026 177.584 -0.008 0.000 1.171 31 A CA 2.303 54.334 52.037 -0.010 0.000 0.640 31 A CB -1.202 17.794 19.000 -0.008 0.000 0.811 31 A HN 0.821 nan 8.150 nan 0.000 0.451 32 T N -4.078 110.472 114.554 -0.008 0.000 2.955 32 T HA 0.393 4.739 4.350 -0.007 0.000 0.251 32 T C 1.107 175.803 174.700 -0.007 0.000 1.002 32 T CA 0.437 62.533 62.100 -0.006 0.000 0.970 32 T CB -0.417 68.448 68.868 -0.005 0.000 1.091 32 T HN 0.570 nan 8.240 nan 0.000 0.495 33 G N 2.974 111.768 108.800 -0.009 0.000 2.484 33 G HA2 0.389 4.345 3.960 -0.007 0.000 0.235 33 G HA3 0.389 4.345 3.960 -0.007 0.000 0.235 33 G C -0.174 174.721 174.900 -0.009 0.000 1.282 33 G CA -0.215 44.880 45.100 -0.009 0.000 0.857 33 G HN 0.573 nan 8.290 nan 0.000 0.571 34 D N 0.317 120.713 120.400 -0.008 0.000 2.414 34 D HA 0.081 4.717 4.640 -0.007 0.000 0.251 34 D C 1.487 177.781 176.300 -0.009 0.000 1.252 34 D CA -0.788 53.208 54.000 -0.008 0.000 0.999 34 D CB 0.625 41.422 40.800 -0.006 0.000 1.093 34 D HN 0.217 nan 8.370 nan 0.000 0.515 35 I N -0.778 119.786 120.570 -0.009 0.000 2.614 35 I HA -0.215 3.951 4.170 -0.007 0.000 0.258 35 I C 1.857 177.968 176.117 -0.011 0.000 1.189 35 I CA 1.121 62.415 61.300 -0.011 0.000 1.462 35 I CB -0.406 37.589 38.000 -0.009 0.000 1.092 35 I HN 0.425 nan 8.210 nan 0.000 0.442 36 T N -0.556 113.993 114.554 -0.009 0.000 2.857 36 T HA -0.113 4.233 4.350 -0.007 0.000 0.266 36 T C 1.950 176.645 174.700 -0.008 0.000 1.048 36 T CA 1.673 63.768 62.100 -0.008 0.000 1.139 36 T CB -0.224 68.640 68.868 -0.006 0.000 0.874 36 T HN 0.300 nan 8.240 nan 0.000 0.455 37 T N 2.498 117.047 114.554 -0.008 0.000 2.821 37 T HA 0.115 4.461 4.350 -0.007 0.000 0.267 37 T C 1.967 176.660 174.700 -0.011 0.000 1.046 37 T CA 0.658 62.753 62.100 -0.009 0.000 1.139 37 T CB -0.379 68.484 68.868 -0.008 0.000 0.871 37 T HN 0.243 nan 8.240 nan 0.000 0.454 38 L N 0.772 121.986 121.223 -0.014 0.000 2.042 38 L HA -0.130 4.206 4.340 -0.007 0.000 0.210 38 L C 3.046 179.905 176.870 -0.018 0.000 1.076 38 L CA 1.416 56.244 54.840 -0.019 0.000 0.749 38 L CB -0.750 41.295 42.059 -0.023 0.000 0.893 38 L HN 0.255 nan 8.230 nan 0.000 0.432 39 A N 0.095 122.906 122.820 -0.015 0.000 1.898 39 A HA -0.139 4.177 4.320 -0.007 0.000 0.216 39 A C 2.252 179.829 177.584 -0.011 0.000 1.181 39 A CA 1.225 53.254 52.037 -0.014 0.000 0.620 39 A CB -0.611 18.381 19.000 -0.012 0.000 0.819 39 A HN 0.344 nan 8.150 nan 0.000 0.442 40 L N -0.501 120.717 121.223 -0.009 0.000 2.083 40 L HA -0.187 4.149 4.340 -0.007 0.000 0.209 40 L C 2.417 179.284 176.870 -0.005 0.000 1.083 40 L CA 1.144 55.980 54.840 -0.006 0.000 0.752 40 L CB -0.509 41.547 42.059 -0.005 0.000 0.899 40 L HN 0.387 nan 8.230 nan 0.000 0.433 41 I N -1.032 119.533 120.570 -0.008 0.000 2.208 41 I HA -0.338 3.828 4.170 -0.007 0.000 0.245 41 I C 2.604 178.716 176.117 -0.007 0.000 1.097 41 I CA 1.180 62.475 61.300 -0.008 0.000 1.363 41 I CB -0.262 37.731 38.000 -0.013 0.000 1.051 41 I HN 0.275 nan 8.210 nan 0.000 0.413 42 M N 0.045 119.639 119.600 -0.010 0.000 2.067 42 M HA -0.155 4.321 4.480 -0.007 0.000 0.260 42 M C 2.568 178.867 176.300 -0.002 0.000 1.069 42 M CA 1.634 56.928 55.300 -0.010 0.000 1.117 42 M CB -1.160 31.430 32.600 -0.016 0.000 1.334 42 M HN 0.109 nan 8.290 nan 0.000 0.407 43 V N 0.929 120.842 119.914 -0.002 0.000 2.324 43 V HA -0.294 3.822 4.120 -0.007 0.000 0.250 43 V C 1.944 178.045 176.094 0.010 0.000 1.060 43 V CA 2.097 64.399 62.300 0.004 0.000 1.042 43 V CB -0.992 30.832 31.823 0.002 0.000 0.650 43 V HN 0.343 nan 8.190 nan 0.000 0.450 44 D N 0.275 120.679 120.400 0.008 0.000 2.149 44 D HA -0.125 4.511 4.640 -0.007 0.000 0.198 44 D C 2.166 178.475 176.300 0.015 0.000 0.990 44 D CA 1.644 55.650 54.000 0.010 0.000 0.839 44 D CB -0.324 40.479 40.800 0.006 0.000 0.948 44 D HN 0.479 nan 8.370 nan 0.000 0.460 45 A N 0.163 122.990 122.820 0.012 0.000 1.929 45 A HA -0.056 4.260 4.320 -0.007 0.000 0.216 45 A C 2.308 179.909 177.584 0.029 0.000 1.176 45 A CA 0.601 52.648 52.037 0.016 0.000 0.628 45 A CB -0.526 18.480 19.000 0.009 0.000 0.816 45 A HN 0.176 nan 8.150 nan 0.000 0.444 46 I N -0.432 120.156 120.570 0.030 0.000 2.179 46 I HA -0.257 3.909 4.170 -0.007 0.000 0.242 46 I C 2.491 178.646 176.117 0.064 0.000 1.088 46 I CA 1.854 63.181 61.300 0.046 0.000 1.357 46 I CB -0.202 37.818 38.000 0.033 0.000 1.051 46 I HN 0.330 nan 8.210 nan 0.000 0.409 47 K N 1.260 121.689 120.400 0.049 0.000 2.103 47 K HA -0.196 4.120 4.320 -0.007 0.000 0.207 47 K C 2.149 178.781 176.600 0.053 0.000 1.048 47 K CA 1.458 57.777 56.287 0.054 0.000 0.930 47 K CB -0.101 32.421 32.500 0.036 0.000 0.716 47 K HN 0.317 nan 8.250 nan 0.000 0.444 48 A N 1.385 124.229 122.820 0.040 0.000 1.873 48 A HA -0.141 4.175 4.320 -0.007 0.000 0.215 48 A C 1.875 179.482 177.584 0.037 0.000 1.186 48 A CA 1.456 53.512 52.037 0.031 0.000 0.616 48 A CB -0.337 18.676 19.000 0.022 0.000 0.823 48 A HN 0.153 nan 8.150 nan 0.000 0.442 49 K N 0.045 120.477 120.400 0.053 0.000 2.148 49 K HA 0.028 4.343 4.320 -0.007 0.000 0.204 49 K C 2.171 178.824 176.600 0.087 0.000 1.050 49 K CA 1.257 57.583 56.287 0.065 0.000 0.942 49 K CB -0.831 31.720 32.500 0.085 0.000 0.724 49 K HN 0.457 nan 8.250 nan 0.000 0.446 50 A N 1.451 124.359 122.820 0.147 0.000 1.930 50 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 50 A C 2.010 179.653 177.584 0.100 0.000 1.175 50 A CA 1.790 53.979 52.037 0.254 0.000 0.627 50 A CB -0.640 18.537 19.000 0.294 0.000 0.815 50 A HN 0.360 nan 8.150 nan 0.000 0.443 51 N N -0.526 118.207 118.700 0.055 0.000 2.120 51 N HA -0.160 4.576 4.740 -0.007 0.000 0.188 51 N C 1.954 177.433 175.510 -0.051 0.000 1.024 51 N CA 1.628 54.682 53.050 0.007 0.000 0.852 51 N CB -0.235 38.260 38.487 0.014 0.000 1.003 51 N HN 0.606 nan 8.380 nan 0.000 0.424 52 Q N -0.051 119.721 119.800 -0.048 0.000 2.096 52 Q HA -0.098 4.238 4.340 -0.007 0.000 0.204 52 Q C 2.059 177.965 176.000 -0.156 0.000 0.982 52 Q CA 1.690 57.449 55.803 -0.073 0.000 0.850 52 Q CB -0.128 28.589 28.738 -0.035 0.000 0.901 52 Q HN 0.448 nan 8.270 nan 0.000 0.422 53 A N 0.584 123.256 122.820 -0.247 0.000 1.898 53 A HA -0.083 4.233 4.320 -0.007 0.000 0.216 53 A C 2.257 179.464 177.584 -0.629 0.000 1.181 53 A CA 1.433 53.160 52.037 -0.517 0.000 0.620 53 A CB -0.869 17.628 19.000 -0.837 0.000 0.819 53 A HN 0.409 nan 8.150 nan 0.000 0.442 54 A N -0.404 122.148 122.820 -0.447 0.000 1.883 54 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 54 A C 2.206 179.660 177.584 -0.217 0.000 1.186 54 A CA 1.948 53.823 52.037 -0.270 0.000 0.624 54 A CB -1.042 17.907 19.000 -0.085 0.000 0.822 54 A HN 0.435 nan 8.150 nan 0.000 0.444 55 V N -0.334 119.478 119.914 -0.170 0.000 2.490 55 V HA -0.203 3.912 4.120 -0.007 0.000 0.250 55 V C 2.661 178.668 176.094 -0.146 0.000 1.061 55 V CA 2.403 64.630 62.300 -0.122 0.000 1.064 55 V CB -1.074 30.698 31.823 -0.086 0.000 0.670 55 V HN 0.635 nan 8.190 nan 0.000 0.461 56 T N -0.112 114.310 114.554 -0.219 0.000 2.852 56 T HA 0.050 4.396 4.350 -0.007 0.000 0.256 56 T C 1.864 176.378 174.700 -0.309 0.000 1.038 56 T CA 1.150 63.120 62.100 -0.216 0.000 1.141 56 T CB -0.172 68.584 68.868 -0.187 0.000 0.869 56 T HN 0.294 nan 8.240 nan 0.000 0.439 57 I N 1.257 121.492 120.570 -0.557 0.000 2.145 57 I HA -0.242 3.924 4.170 -0.007 0.000 0.244 57 I C 2.763 178.747 176.117 -0.222 0.000 1.075 57 I CA 1.169 62.155 61.300 -0.524 0.000 1.332 57 I CB -0.372 37.275 38.000 -0.589 0.000 1.033 57 I HN 0.222 nan 8.210 nan 0.000 0.410 58 S N 0.437 116.042 115.700 -0.157 0.000 2.345 58 S HA -0.253 4.213 4.470 -0.007 0.000 0.220 58 S C 2.197 176.850 174.600 0.089 0.000 1.031 58 S CA 1.707 59.895 58.200 -0.021 0.000 0.996 58 S CB -0.254 62.942 63.200 -0.008 0.000 0.882 58 S HN 0.345 nan 8.310 nan 0.000 0.445 59 K N 0.491 120.904 120.400 0.023 0.000 2.089 59 K HA -0.159 4.157 4.320 -0.007 0.000 0.210 59 K C 2.064 178.698 176.600 0.056 0.000 1.048 59 K CA 1.786 58.096 56.287 0.039 0.000 0.926 59 K CB -0.390 32.103 32.500 -0.011 0.000 0.714 59 K HN 0.436 nan 8.250 nan 0.000 0.448 60 L N 0.158 121.389 121.223 0.013 0.000 2.156 60 L HA -0.075 4.261 4.340 -0.007 0.000 0.208 60 L C 2.633 179.522 176.870 0.031 0.000 1.095 60 L CA 0.870 55.732 54.840 0.038 0.000 0.770 60 L CB -0.282 41.810 42.059 0.055 0.000 0.914 60 L HN 0.148 nan 8.230 nan 0.000 0.439 61 R N -0.739 119.746 120.500 -0.026 0.000 2.120 61 R HA -0.143 4.193 4.340 -0.007 0.000 0.234 61 R C 1.633 177.812 176.300 -0.202 0.000 1.123 61 R CA 1.197 57.221 56.100 -0.127 0.000 0.975 61 R CB -0.278 29.884 30.300 -0.230 0.000 0.866 61 R HN 0.456 nan 8.270 nan 0.000 0.446 62 H N -1.528 117.534 119.070 -0.013 0.000 2.539 62 H HA 0.203 4.756 4.556 -0.006 0.000 0.269 62 H C 0.494 175.819 175.328 -0.005 0.000 0.980 62 H CA 0.186 56.226 56.048 -0.013 0.000 1.152 62 H CB 0.804 30.553 29.762 -0.021 0.000 1.407 62 H HN -0.054 nan 8.280 nan 0.000 0.564 63 S N 0.551 116.299 115.700 0.080 0.000 2.562 63 S HA 0.078 4.544 4.470 -0.007 0.000 0.246 63 S C -0.153 174.467 174.600 0.033 0.000 1.056 63 S CA -0.455 57.778 58.200 0.055 0.000 1.042 63 S CB -0.396 62.835 63.200 0.052 0.000 0.822 63 S HN 0.495 nan 8.310 nan 0.000 0.465 64 N N 2.671 121.384 118.700 0.022 0.000 2.614 64 N HA -0.113 4.623 4.740 -0.007 0.000 0.276 64 N C -2.595 172.920 175.510 0.008 0.000 1.119 64 N CA 0.294 53.348 53.050 0.007 0.000 0.742 64 N CB -0.436 38.052 38.487 0.000 0.000 0.900 64 N HN 0.365 nan 8.380 nan 0.000 0.549 65 P HA 0.296 nan 4.420 nan 0.000 0.275 65 P C -2.417 174.865 177.300 -0.030 0.000 1.266 65 P CA -0.995 62.136 63.100 0.051 0.000 0.793 65 P CB 0.022 31.830 31.700 0.181 0.000 1.074 66 P HA -0.006 nan 4.420 nan 0.000 0.264 66 P C 0.721 177.957 177.300 -0.107 0.000 1.183 66 P CA 0.361 63.294 63.100 -0.279 0.000 0.763 66 P CB 0.052 31.290 31.700 -0.769 0.000 0.807 67 A N 4.244 127.018 122.820 -0.077 0.000 1.940 67 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 67 A C 2.091 179.691 177.584 0.027 0.000 1.176 67 A CA 2.041 54.068 52.037 -0.016 0.000 0.631 67 A CB -1.462 17.524 19.000 -0.024 0.000 0.814 67 A HN 0.564 nan 8.150 nan 0.000 0.446 68 A N -2.114 120.720 122.820 0.024 0.000 2.125 68 A HA -0.084 4.232 4.320 -0.007 0.000 0.219 68 A C 1.656 179.421 177.584 0.302 0.000 1.156 68 A CA 1.205 53.308 52.037 0.110 0.000 0.671 68 A CB -0.651 18.409 19.000 0.099 0.000 0.794 68 A HN 0.738 nan 8.150 nan 0.000 0.459 69 W N 0.501 121.806 121.300 0.008 0.000 3.139 69 W HA 0.119 4.775 4.660 -0.007 0.000 0.260 69 W C 2.085 178.610 176.519 0.010 0.000 1.312 69 W CA 0.259 57.630 57.345 0.043 0.000 1.606 69 W CB -0.124 29.456 29.460 0.200 0.000 1.118 69 W HN 0.602 nan 8.180 nan 0.000 0.675 70 K N 0.035 120.548 120.400 0.188 0.000 2.097 70 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 70 K C 2.096 178.701 176.600 0.008 0.000 1.050 70 K CA 1.871 58.206 56.287 0.081 0.000 0.938 70 K CB -0.810 31.710 32.500 0.033 0.000 0.718 70 K HN 0.039 nan 8.250 nan 0.000 0.442 71 G N 1.781 110.566 108.800 -0.024 0.000 2.414 71 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.215 71 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.215 71 G C -0.889 173.895 174.900 -0.193 0.000 1.188 71 G CA 0.450 45.501 45.100 -0.082 0.000 0.783 71 G HN 0.325 nan 8.290 nan 0.000 0.537 72 P HA -0.124 nan 4.420 nan 0.000 0.216 72 P C 2.046 179.206 177.300 -0.234 0.000 1.157 72 P CA 0.911 63.539 63.100 -0.787 0.000 0.880 72 P CB -0.136 30.973 31.700 -0.986 0.000 0.791 73 L N -0.850 120.388 121.223 0.026 0.000 2.093 73 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 73 L C 2.608 179.485 176.870 0.012 0.000 1.085 73 L CA 1.503 56.428 54.840 0.142 0.000 0.755 73 L CB -0.669 41.480 42.059 0.149 0.000 0.904 73 L HN -0.023 nan 8.230 nan 0.000 0.435 74 K N 0.675 121.039 120.400 -0.060 0.000 2.026 74 K HA -0.196 4.120 4.320 -0.007 0.000 0.208 74 K C 1.718 178.241 176.600 -0.128 0.000 1.048 74 K CA 1.979 58.170 56.287 -0.160 0.000 0.929 74 K CB -0.094 32.314 32.500 -0.154 0.000 0.713 74 K HN 0.421 nan 8.250 nan 0.000 0.439 75 N N -0.225 118.501 118.700 0.044 0.000 2.188 75 N HA -0.127 4.609 4.740 -0.007 0.000 0.184 75 N C 1.915 177.595 175.510 0.283 0.000 1.018 75 N CA 1.052 54.251 53.050 0.248 0.000 0.858 75 N CB -0.108 38.509 38.487 0.216 0.000 0.989 75 N HN 0.238 nan 8.380 nan 0.000 0.426 76 c N 1.011 119.772 118.600 0.268 0.000 2.429 76 c HA -0.050 4.516 4.570 -0.007 0.000 0.277 76 c C 3.031 177.315 174.090 0.324 0.000 1.262 76 c CA 0.644 57.200 56.329 0.379 0.000 1.733 76 c CB -1.194 41.608 42.510 0.488 0.000 2.010 76 c HN 0.486 nan 8.230 nan 0.000 0.483 77 A N 0.092 122.985 122.820 0.121 0.000 1.884 77 A HA -0.245 4.071 4.320 -0.007 0.000 0.219 77 A C 1.994 179.653 177.584 0.126 0.000 1.197 77 A CA 1.912 53.965 52.037 0.027 0.000 0.637 77 A CB -1.066 17.839 19.000 -0.159 0.000 0.827 77 A HN 0.597 nan 8.150 nan 0.000 0.450 78 F N 0.665 120.675 119.950 0.100 0.000 2.126 78 F HA -0.238 4.290 4.527 0.002 0.000 0.299 78 F C 3.071 178.914 175.800 0.071 0.000 1.096 78 F CA 1.437 59.481 58.000 0.074 0.000 1.255 78 F CB -0.018 39.017 39.000 0.059 0.000 0.997 78 F HN 0.435 nan 8.300 nan 0.000 0.479 79 S N -0.900 114.967 115.700 0.278 0.000 2.395 79 S HA -0.187 4.279 4.470 -0.007 0.000 0.225 79 S C 1.729 176.323 174.600 -0.009 0.000 1.027 79 S CA 0.647 58.915 58.200 0.112 0.000 0.965 79 S CB -1.008 62.245 63.200 0.088 0.000 0.812 79 S HN 0.378 nan 8.310 nan 0.000 0.482 80 Y N 1.971 122.335 120.300 0.107 0.000 2.293 80 Y HA 0.103 4.649 4.550 -0.006 0.000 0.291 80 Y C 2.730 178.668 175.900 0.062 0.000 1.137 80 Y CA 1.239 59.380 58.100 0.069 0.000 1.202 80 Y CB -0.183 38.297 38.460 0.034 0.000 0.990 80 Y HN 0.166 nan 8.280 nan 0.000 0.537 81 K N 0.166 120.688 120.400 0.203 0.000 2.063 81 K HA -0.145 4.170 4.320 -0.007 0.000 0.208 81 K C 1.962 178.625 176.600 0.105 0.000 1.048 81 K CA 1.353 57.730 56.287 0.149 0.000 0.928 81 K CB -0.511 32.098 32.500 0.181 0.000 0.713 81 K HN 0.206 nan 8.250 nan 0.000 0.442 82 V N 1.482 121.449 119.914 0.087 0.000 2.307 82 V HA -0.225 3.890 4.120 -0.007 0.000 0.245 82 V C 2.383 178.488 176.094 0.018 0.000 1.045 82 V CA 1.432 63.756 62.300 0.041 0.000 1.024 82 V CB -0.327 31.508 31.823 0.019 0.000 0.651 82 V HN 0.231 nan 8.190 nan 0.000 0.449 83 I N -0.464 120.103 120.570 -0.005 0.000 2.264 83 I HA -0.284 3.882 4.170 -0.007 0.000 0.248 83 I C 2.243 178.375 176.117 0.026 0.000 1.111 83 I CA 1.736 63.024 61.300 -0.020 0.000 1.382 83 I CB -0.214 37.732 38.000 -0.090 0.000 1.060 83 I HN 0.266 nan 8.210 nan 0.000 0.418 84 L N -0.439 120.819 121.223 0.058 0.000 2.202 84 L HA -0.077 4.259 4.340 -0.007 0.000 0.205 84 L C 2.589 179.486 176.870 0.046 0.000 1.083 84 L CA 1.507 56.385 54.840 0.064 0.000 0.790 84 L CB -0.459 41.654 42.059 0.089 0.000 0.942 84 L HN 0.370 nan 8.230 nan 0.000 0.452 85 T N -4.267 110.314 114.554 0.044 0.000 3.037 85 T HA 0.243 4.589 4.350 -0.007 0.000 0.252 85 T C 1.370 176.084 174.700 0.024 0.000 1.073 85 T CA 0.574 62.695 62.100 0.034 0.000 1.091 85 T CB 0.537 69.428 68.868 0.039 0.000 0.935 85 T HN 0.201 nan 8.240 nan 0.000 0.488 86 A N 1.286 124.118 122.820 0.020 0.000 2.016 86 A HA 0.471 4.787 4.320 -0.007 0.000 0.202 86 A C 2.417 180.004 177.584 0.006 0.000 1.632 86 A CA 0.681 52.724 52.037 0.011 0.000 0.891 86 A CB -0.421 18.583 19.000 0.007 0.000 1.103 86 A HN 0.373 nan 8.150 nan 0.000 0.547 87 S N 0.743 116.444 115.700 0.002 0.000 2.348 87 S HA -0.073 4.393 4.470 -0.007 0.000 0.221 87 S C 1.880 176.480 174.600 -0.000 0.000 1.033 87 S CA 1.664 59.861 58.200 -0.004 0.000 1.010 87 S CB -0.516 62.676 63.200 -0.013 0.000 0.891 87 S HN 0.412 nan 8.310 nan 0.000 0.442 88 L N 1.538 122.764 121.223 0.006 0.000 2.095 88 L HA 0.001 4.337 4.340 -0.007 0.000 0.204 88 L C -0.726 176.149 176.870 0.009 0.000 1.080 88 L CA 0.809 55.654 54.840 0.009 0.000 0.759 88 L CB -1.813 40.257 42.059 0.018 0.000 0.914 88 L HN 0.213 nan 8.230 nan 0.000 0.439 89 P HA -0.187 nan 4.420 nan 0.000 0.216 89 P C 1.186 178.490 177.300 0.006 0.000 1.150 89 P CA 1.457 64.563 63.100 0.010 0.000 0.837 89 P CB 0.088 31.795 31.700 0.012 0.000 0.786 90 E N -0.188 120.014 120.200 0.004 0.000 2.072 90 E HA -0.104 4.242 4.350 -0.007 0.000 0.191 90 E C 2.216 178.815 176.600 -0.000 0.000 0.985 90 E CA 1.253 57.654 56.400 0.001 0.000 0.801 90 E CB -0.458 29.242 29.700 -0.001 0.000 0.750 90 E HN 0.175 nan 8.360 nan 0.000 0.452 91 A N 0.694 123.513 122.820 -0.001 0.000 1.968 91 A HA -0.097 4.219 4.320 -0.007 0.000 0.217 91 A C 2.087 179.670 177.584 -0.001 0.000 1.169 91 A CA 0.663 52.698 52.037 -0.002 0.000 0.638 91 A CB -0.409 18.589 19.000 -0.004 0.000 0.812 91 A HN 0.116 nan 8.150 nan 0.000 0.446 92 I N 0.030 120.600 120.570 0.001 0.000 2.076 92 I HA -0.287 3.878 4.170 -0.007 0.000 0.237 92 I C 3.091 179.209 176.117 0.001 0.000 1.059 92 I CA 1.919 63.220 61.300 0.001 0.000 1.317 92 I CB -0.731 37.271 38.000 0.004 0.000 1.037 92 I HN 0.512 nan 8.210 nan 0.000 0.398 93 E N 1.017 121.217 120.200 0.001 0.000 2.114 93 E HA -0.280 4.066 4.350 -0.007 0.000 0.199 93 E C 2.220 178.820 176.600 -0.001 0.000 1.008 93 E CA 1.956 58.356 56.400 0.001 0.000 0.810 93 E CB -1.067 28.634 29.700 0.001 0.000 0.739 93 E HN 0.659 nan 8.360 nan 0.000 0.456 94 A N -0.115 122.705 122.820 -0.001 0.000 1.897 94 A HA 0.175 4.491 4.320 -0.007 0.000 0.215 94 A C 2.521 180.104 177.584 -0.003 0.000 1.181 94 A CA 1.333 53.369 52.037 -0.002 0.000 0.620 94 A CB -0.222 18.776 19.000 -0.003 0.000 0.821 94 A HN 0.458 nan 8.150 nan 0.000 0.443 95 L N -0.901 120.321 121.223 -0.003 0.000 2.056 95 L HA -0.130 4.206 4.340 -0.007 0.000 0.207 95 L C 2.768 179.636 176.870 -0.003 0.000 1.078 95 L CA 1.740 56.578 54.840 -0.003 0.000 0.749 95 L CB -0.607 41.450 42.059 -0.004 0.000 0.901 95 L HN 0.337 nan 8.230 nan 0.000 0.433 96 T N -0.304 114.249 114.554 -0.002 0.000 2.812 96 T HA -0.100 4.246 4.350 -0.007 0.000 0.264 96 T C 0.973 175.672 174.700 -0.001 0.000 1.042 96 T CA 1.225 63.325 62.100 -0.001 0.000 1.140 96 T CB 0.048 68.916 68.868 -0.001 0.000 0.870 96 T HN 0.365 nan 8.240 nan 0.000 0.445 97 K N -0.024 120.375 120.400 -0.001 0.000 3.413 97 K HA 0.527 4.843 4.320 -0.007 0.000 0.180 97 K C -0.022 176.577 176.600 -0.001 0.000 1.038 97 K CA -0.641 55.646 56.287 -0.001 0.000 0.864 97 K CB 0.791 33.291 32.500 -0.001 0.000 0.739 97 K HN 0.264 nan 8.250 nan 0.000 0.477 98 G N 0.254 109.053 108.800 -0.002 0.000 2.815 98 G HA2 0.223 4.179 3.960 -0.007 0.000 0.305 98 G HA3 0.223 4.179 3.960 -0.007 0.000 0.305 98 G C -1.846 173.052 174.900 -0.002 0.000 1.277 98 G CA -0.460 44.638 45.100 -0.002 0.000 0.795 98 G HN 0.096 nan 8.290 nan 0.000 0.528 99 D N 1.433 121.831 120.400 -0.003 0.000 2.280 99 D HA 0.571 5.207 4.640 -0.007 0.000 0.243 99 D C -2.273 174.025 176.300 -0.004 0.000 1.129 99 D CA -1.429 52.569 54.000 -0.003 0.000 0.848 99 D CB 1.800 42.598 40.800 -0.003 0.000 1.107 99 D HN 0.105 nan 8.370 nan 0.000 0.471 100 P HA 0.340 nan 4.420 nan 0.000 0.306 100 P C 0.072 177.369 177.300 -0.005 0.000 1.415 100 P CA -0.180 62.917 63.100 -0.005 0.000 0.959 100 P CB 1.635 33.331 31.700 -0.006 0.000 1.003 101 K N 1.415 121.812 120.400 -0.006 0.000 7.960 101 K HA -0.364 3.952 4.320 -0.007 0.000 0.369 101 K C 1.747 178.343 176.600 -0.006 0.000 0.705 101 K CA 2.362 58.646 56.287 -0.006 0.000 1.297 101 K CB -2.995 29.503 32.500 -0.005 0.000 0.774 101 K HN 0.230 nan 8.250 nan 0.000 0.974 102 F N 0.936 120.883 119.950 -0.006 0.000 2.325 102 F HA 0.505 5.028 4.527 -0.007 0.000 0.299 102 F C 3.308 179.104 175.800 -0.007 0.000 1.090 102 F CA 2.459 60.456 58.000 -0.006 0.000 1.392 102 F CB -1.376 37.621 39.000 -0.005 0.000 1.053 102 F HN 1.489 nan 8.300 nan 0.000 0.521 103 A N -0.711 122.105 122.820 -0.007 0.000 2.121 103 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 103 A C 2.003 179.581 177.584 -0.010 0.000 1.154 103 A CA 1.255 53.287 52.037 -0.008 0.000 0.679 103 A CB -0.948 18.048 19.000 -0.007 0.000 0.795 103 A HN 0.688 nan 8.150 nan 0.000 0.458 104 E N 0.236 120.429 120.200 -0.011 0.000 2.085 104 E HA -0.260 4.086 4.350 -0.007 0.000 0.194 104 E C 1.111 177.703 176.600 -0.014 0.000 0.994 104 E CA 1.442 57.834 56.400 -0.013 0.000 0.801 104 E CB -0.139 29.554 29.700 -0.012 0.000 0.743 104 E HN 0.564 nan 8.360 nan 0.000 0.453 105 D N -0.356 120.038 120.400 -0.012 0.000 2.106 105 D HA -0.169 4.467 4.640 -0.007 0.000 0.191 105 D C 1.840 178.132 176.300 -0.013 0.000 0.997 105 D CA 1.592 55.585 54.000 -0.012 0.000 0.834 105 D CB -0.783 40.011 40.800 -0.010 0.000 0.956 105 D HN 0.383 nan 8.370 nan 0.000 0.448 106 G N 0.142 108.935 108.800 -0.012 0.000 2.471 106 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.219 106 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.219 106 G C 1.510 176.400 174.900 -0.017 0.000 1.125 106 G CA 0.434 45.526 45.100 -0.013 0.000 0.775 106 G HN 0.169 nan 8.290 nan 0.000 0.548 107 M N 0.254 119.842 119.600 -0.018 0.000 2.394 107 M HA 0.102 4.578 4.480 -0.007 0.000 0.266 107 M C 2.608 178.890 176.300 -0.030 0.000 1.098 107 M CA 0.532 55.817 55.300 -0.025 0.000 1.149 107 M CB -0.595 31.989 32.600 -0.027 0.000 1.369 107 M HN 0.071 nan 8.290 nan 0.000 0.450 108 V N 1.052 120.951 119.914 -0.025 0.000 2.295 108 V HA -0.180 3.936 4.120 -0.007 0.000 0.246 108 V C 2.741 178.825 176.094 -0.017 0.000 1.049 108 V CA 2.292 64.579 62.300 -0.021 0.000 1.024 108 V CB -1.718 30.096 31.823 -0.016 0.000 0.648 108 V HN 0.557 nan 8.190 nan 0.000 0.447 109 G N 0.147 108.935 108.800 -0.020 0.000 2.418 109 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.217 109 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.217 109 G C 1.881 176.760 174.900 -0.036 0.000 1.158 109 G CA 1.385 46.470 45.100 -0.024 0.000 0.771 109 G HN 0.643 nan 8.290 nan 0.000 0.545 110 S N 0.130 115.806 115.700 -0.040 0.000 2.387 110 S HA -0.070 4.395 4.470 -0.007 0.000 0.226 110 S C 2.392 176.974 174.600 -0.029 0.000 1.026 110 S CA 1.667 59.832 58.200 -0.058 0.000 0.972 110 S CB -0.434 62.742 63.200 -0.041 0.000 0.814 110 S HN 0.280 nan 8.310 nan 0.000 0.477 111 S N 1.557 117.253 115.700 -0.007 0.000 2.368 111 S HA 0.054 4.520 4.470 -0.007 0.000 0.224 111 S C 1.993 176.677 174.600 0.140 0.000 1.029 111 S CA 1.381 59.607 58.200 0.044 0.000 0.988 111 S CB -1.179 61.987 63.200 -0.057 0.000 0.838 111 S HN 0.737 nan 8.310 nan 0.000 0.462 112 G N 0.571 109.405 108.800 0.056 0.000 2.394 112 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.215 112 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.215 112 G C 1.185 176.089 174.900 0.007 0.000 1.165 112 G CA 0.902 46.025 45.100 0.038 0.000 0.784 112 G HN 0.470 nan 8.290 nan 0.000 0.535 113 D N 1.068 121.454 120.400 -0.023 0.000 2.097 113 D HA -0.016 4.620 4.640 -0.007 0.000 0.195 113 D C 2.858 179.127 176.300 -0.051 0.000 0.989 113 D CA 1.276 55.242 54.000 -0.057 0.000 0.827 113 D CB -0.525 40.202 40.800 -0.122 0.000 0.966 113 D HN 0.250 nan 8.370 nan 0.000 0.456 114 A N 0.676 123.462 122.820 -0.058 0.000 1.873 114 A HA -0.301 4.015 4.320 -0.007 0.000 0.218 114 A C 2.185 179.816 177.584 0.079 0.000 1.193 114 A CA 2.450 54.514 52.037 0.045 0.000 0.629 114 A CB -0.937 18.134 19.000 0.119 0.000 0.826 114 A HN 0.297 nan 8.150 nan 0.000 0.447 115 Q N -0.313 119.503 119.800 0.027 0.000 2.084 115 Q HA -0.207 4.128 4.340 -0.007 0.000 0.202 115 Q C 2.036 177.979 176.000 -0.095 0.000 0.978 115 Q CA 2.095 57.834 55.803 -0.106 0.000 0.844 115 Q CB -0.285 28.356 28.738 -0.162 0.000 0.898 115 Q HN 0.772 nan 8.270 nan 0.000 0.426 116 E N -0.556 119.600 120.200 -0.075 0.000 2.072 116 E HA -0.221 4.125 4.350 -0.007 0.000 0.191 116 E C 2.065 178.539 176.600 -0.210 0.000 0.985 116 E CA 1.169 57.480 56.400 -0.148 0.000 0.801 116 E CB -0.351 29.285 29.700 -0.107 0.000 0.750 116 E HN 0.564 nan 8.360 nan 0.000 0.452 117 c N 1.244 119.854 118.600 0.015 0.000 2.393 117 c HA -0.167 4.399 4.570 -0.007 0.000 0.276 117 c C 2.676 176.930 174.090 0.272 0.000 1.215 117 c CA 1.718 58.205 56.329 0.264 0.000 1.743 117 c CB -0.975 41.802 42.510 0.446 0.000 2.044 117 c HN 0.545 nan 8.230 nan 0.000 0.464 118 E N 0.708 120.988 120.200 0.134 0.000 2.160 118 E HA -0.153 4.193 4.350 -0.007 0.000 0.195 118 E C 2.124 178.741 176.600 0.028 0.000 0.991 118 E CA 1.332 57.784 56.400 0.087 0.000 0.810 118 E CB -0.460 29.215 29.700 -0.041 0.000 0.742 118 E HN 0.621 nan 8.360 nan 0.000 0.466 119 E N -0.714 119.403 120.200 -0.138 0.000 2.204 119 E HA -0.180 4.165 4.350 -0.007 0.000 0.195 119 E C 1.700 178.136 176.600 -0.273 0.000 0.990 119 E CA 0.681 56.947 56.400 -0.223 0.000 0.821 119 E CB -0.266 29.258 29.700 -0.294 0.000 0.750 119 E HN 0.469 nan 8.360 nan 0.000 0.477 120 Y N -0.434 119.689 120.300 -0.295 0.000 2.181 120 Y HA -0.157 4.387 4.550 -0.010 0.000 0.288 120 Y C 1.830 177.354 175.900 -0.627 0.000 1.146 120 Y CA 0.936 58.694 58.100 -0.570 0.000 1.164 120 Y CB -0.545 37.253 38.460 -1.103 0.000 0.982 120 Y HN 0.024 nan 8.280 nan 0.000 0.515 121 F N 0.034 119.919 119.950 -0.110 0.000 2.773 121 F HA 0.154 4.679 4.527 -0.005 0.000 0.304 121 F C 1.004 176.751 175.800 -0.088 0.000 1.129 121 F CA -0.461 57.386 58.000 -0.256 0.000 1.378 121 F CB -0.482 38.204 39.000 -0.524 0.000 1.095 121 F HN -0.292 nan 8.300 nan 0.000 0.565 122 K N 1.172 121.598 120.400 0.044 0.000 2.440 122 K HA 0.187 4.503 4.320 -0.007 0.000 0.275 122 K C 0.964 177.614 176.600 0.082 0.000 1.082 122 K CA 1.089 57.401 56.287 0.041 0.000 1.135 122 K CB -0.143 32.356 32.500 -0.003 0.000 0.864 122 K HN 0.520 nan 8.250 nan 0.000 0.479 123 G N 1.249 110.103 108.800 0.090 0.000 4.366 123 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.194 123 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.194 123 G C -0.766 174.201 174.900 0.111 0.000 1.275 123 G CA -0.004 45.167 45.100 0.120 0.000 0.847 123 G HN 0.580 nan 8.290 nan 0.000 0.299 124 S N -0.720 115.055 115.700 0.126 0.000 3.056 124 S HA 0.508 4.974 4.470 -0.007 0.000 0.260 124 S C -0.646 174.035 174.600 0.135 0.000 0.486 124 S CA 0.192 58.517 58.200 0.208 0.000 0.578 124 S CB -0.385 63.043 63.200 0.380 0.000 0.758 124 S HN 1.517 nan 8.310 nan 0.000 0.680 125 K N 1.290 121.761 120.400 0.118 0.000 2.281 125 K HA 0.874 5.190 4.320 -0.007 0.000 0.272 125 K C 0.398 176.969 176.600 -0.048 0.000 1.048 125 K CA 0.141 56.428 56.287 0.001 0.000 0.898 125 K CB 0.601 nan 32.500 nan 0.000 1.128 125 K HN 1.398 nan 8.250 nan 0.000 0.460 126 S N 2.802 118.268 115.700 -0.390 0.000 2.573 126 S HA 0.373 4.839 4.470 -0.007 0.000 0.277 126 S C -0.872 173.517 174.600 -0.353 0.000 1.346 126 S CA -0.817 56.929 58.200 -0.756 0.000 1.034 126 S CB 0.032 nan 63.200 nan 0.000 0.879 126 S HN 0.509 nan 8.310 nan 0.000 0.528 127 P HA 0.091 nan 4.420 nan 0.000 0.237 127 P C 0.210 177.531 177.300 0.034 0.000 1.178 127 P CA 0.624 63.730 63.100 0.010 0.000 0.766 127 P CB -0.148 31.623 31.700 0.118 0.000 0.876 128 F N -3.409 116.426 119.950 -0.191 0.000 2.764 128 F HA 0.520 5.042 4.527 -0.008 0.000 0.310 128 F C 1.644 177.353 175.800 -0.152 0.000 1.124 128 F CA -0.530 57.373 58.000 -0.161 0.000 1.252 128 F CB -0.752 38.138 39.000 -0.183 0.000 1.010 128 F HN -0.277 nan 8.300 nan 0.000 0.518 129 S N 1.768 117.163 115.700 -0.508 0.000 2.372 129 S HA -0.291 4.175 4.470 -0.007 0.000 0.227 129 S C 2.397 176.907 174.600 -0.149 0.000 1.044 129 S CA 1.989 59.960 58.200 -0.381 0.000 1.050 129 S CB -0.637 62.393 63.200 -0.284 0.000 0.901 129 S HN 0.630 nan 8.310 nan 0.000 0.447 130 A N 1.303 124.076 122.820 -0.077 0.000 1.948 130 A HA -0.016 4.300 4.320 -0.007 0.000 0.220 130 A C 2.317 179.917 177.584 0.027 0.000 1.177 130 A CA 1.745 53.774 52.037 -0.014 0.000 0.636 130 A CB -0.826 18.172 19.000 -0.002 0.000 0.815 130 A HN 0.621 nan 8.150 nan 0.000 0.449 131 L N -1.016 120.239 121.223 0.054 0.000 2.044 131 L HA -0.186 4.150 4.340 -0.007 0.000 0.205 131 L C 2.381 179.348 176.870 0.161 0.000 1.075 131 L CA 1.609 56.509 54.840 0.101 0.000 0.747 131 L CB -0.781 41.344 42.059 0.109 0.000 0.903 131 L HN 0.482 nan 8.230 nan 0.000 0.435 132 N N 0.373 119.188 118.700 0.190 0.000 2.061 132 N HA -0.231 4.505 4.740 -0.007 0.000 0.193 132 N C 1.918 177.533 175.510 0.174 0.000 1.030 132 N CA 1.385 54.582 53.050 0.244 0.000 0.856 132 N CB -0.136 38.419 38.487 0.114 0.000 1.023 132 N HN 0.239 nan 8.380 nan 0.000 0.424 133 I N 0.716 121.342 120.570 0.092 0.000 2.315 133 I HA -0.221 3.945 4.170 -0.007 0.000 0.248 133 I C 2.393 178.594 176.117 0.140 0.000 1.117 133 I CA 0.549 61.908 61.300 0.098 0.000 1.404 133 I CB -0.264 37.758 38.000 0.037 0.000 1.071 133 I HN 0.195 nan 8.210 nan 0.000 0.419 134 A N 0.481 123.367 122.820 0.111 0.000 1.877 134 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 134 A C 2.410 180.059 177.584 0.109 0.000 1.186 134 A CA 1.720 53.814 52.037 0.096 0.000 0.620 134 A CB -0.944 18.101 19.000 0.076 0.000 0.822 134 A HN 0.226 nan 8.150 nan 0.000 0.443 135 V N -0.248 119.757 119.914 0.152 0.000 2.332 135 V HA -0.307 3.809 4.120 -0.007 0.000 0.248 135 V C 2.490 178.654 176.094 0.118 0.000 1.055 135 V CA 2.598 64.990 62.300 0.153 0.000 1.038 135 V CB -1.104 30.866 31.823 0.246 0.000 0.651 135 V HN 0.870 nan 8.190 nan 0.000 0.450 136 H N 0.590 119.694 119.070 0.058 0.000 2.321 136 H HA -0.156 4.395 4.556 -0.008 0.000 0.300 136 H C 2.283 177.625 175.328 0.022 0.000 1.087 136 H CA 2.352 58.418 56.048 0.030 0.000 1.319 136 H CB -0.002 29.777 29.762 0.028 0.000 1.379 136 H HN 0.522 nan 8.280 nan 0.000 0.501 137 E N -0.055 120.129 120.200 -0.028 0.000 2.072 137 E HA -0.083 4.262 4.350 -0.007 0.000 0.190 137 E C 2.419 178.978 176.600 -0.069 0.000 0.982 137 E CA 0.892 57.246 56.400 -0.077 0.000 0.803 137 E CB 0.024 29.753 29.700 0.048 0.000 0.755 137 E HN 0.446 nan 8.360 nan 0.000 0.453 138 L N 0.826 122.037 121.223 -0.021 0.000 2.127 138 L HA -0.188 4.147 4.340 -0.007 0.000 0.211 138 L C 2.450 179.297 176.870 -0.038 0.000 1.089 138 L CA 0.801 55.631 54.840 -0.017 0.000 0.757 138 L CB -0.192 41.873 42.059 0.010 0.000 0.899 138 L HN 0.053 nan 8.230 nan 0.000 0.434 139 S N -0.726 114.938 115.700 -0.059 0.000 2.377 139 S HA -0.138 4.328 4.470 -0.007 0.000 0.223 139 S C 1.509 176.053 174.600 -0.095 0.000 1.030 139 S CA 0.958 59.118 58.200 -0.067 0.000 0.970 139 S CB -0.164 62.997 63.200 -0.065 0.000 0.830 139 S HN 0.431 nan 8.310 nan 0.000 0.473 140 D N 1.216 121.520 120.400 -0.159 0.000 2.178 140 D HA -0.050 4.586 4.640 -0.007 0.000 0.201 140 D C 1.948 178.199 176.300 -0.081 0.000 0.980 140 D CA 0.703 54.615 54.000 -0.147 0.000 0.842 140 D CB -0.298 40.363 40.800 -0.231 0.000 0.948 140 D HN 0.200 nan 8.370 nan 0.000 0.472 141 V N 0.858 120.732 119.914 -0.067 0.000 2.453 141 V HA -0.100 4.016 4.120 -0.007 0.000 0.247 141 V C 2.554 178.627 176.094 -0.036 0.000 1.048 141 V CA 1.842 64.117 62.300 -0.042 0.000 1.049 141 V CB -0.832 30.971 31.823 -0.034 0.000 0.672 141 V HN 0.215 nan 8.190 nan 0.000 0.457 142 G N 0.192 108.970 108.800 -0.038 0.000 2.418 142 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 142 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 142 G C 1.721 176.604 174.900 -0.027 0.000 1.158 142 G CA 0.880 45.963 45.100 -0.029 0.000 0.771 142 G HN 0.445 nan 8.290 nan 0.000 0.545 143 R N 0.788 121.268 120.500 -0.033 0.000 2.070 143 R HA 0.060 4.395 4.340 -0.007 0.000 0.232 143 R C 3.053 179.340 176.300 -0.022 0.000 1.138 143 R CA 1.367 57.450 56.100 -0.028 0.000 0.936 143 R CB -0.704 29.575 30.300 -0.034 0.000 0.839 143 R HN 0.294 nan 8.270 nan 0.000 0.429 144 A N 1.270 124.076 122.820 -0.024 0.000 1.927 144 A HA -0.229 4.087 4.320 -0.007 0.000 0.220 144 A C 2.235 179.812 177.584 -0.013 0.000 1.185 144 A CA 1.773 53.800 52.037 -0.015 0.000 0.639 144 A CB -0.787 18.205 19.000 -0.013 0.000 0.820 144 A HN 0.279 nan 8.150 nan 0.000 0.451 145 I N -0.745 119.815 120.570 -0.017 0.000 2.226 145 I HA -0.199 3.967 4.170 -0.007 0.000 0.245 145 I C 2.248 178.357 176.117 -0.013 0.000 1.100 145 I CA 1.099 62.390 61.300 -0.016 0.000 1.374 145 I CB -0.227 37.761 38.000 -0.020 0.000 1.057 145 I HN 0.172 nan 8.210 nan 0.000 0.413 146 V N 0.943 120.849 119.914 -0.013 0.000 2.548 146 V HA -0.248 3.868 4.120 -0.007 0.000 0.249 146 V C 3.108 179.197 176.094 -0.009 0.000 1.055 146 V CA 2.136 64.430 62.300 -0.011 0.000 1.065 146 V CB -1.188 30.628 31.823 -0.012 0.000 0.681 146 V HN 0.505 nan 8.190 nan 0.000 0.462 147 R N 0.733 121.227 120.500 -0.009 0.000 2.170 147 R HA -0.277 4.059 4.340 -0.007 0.000 0.242 147 R C 1.805 178.103 176.300 -0.004 0.000 1.145 147 R CA 2.197 58.293 56.100 -0.006 0.000 0.984 147 R CB -1.806 28.491 30.300 -0.006 0.000 0.869 147 R HN 0.772 nan 8.270 nan 0.000 0.455 148 N N -0.129 118.568 118.700 -0.004 0.000 2.061 148 N HA -0.043 4.693 4.740 -0.007 0.000 0.193 148 N C 0.760 176.269 175.510 -0.003 0.000 1.030 148 N CA 1.336 54.385 53.050 -0.003 0.000 0.856 148 N CB -0.301 38.184 38.487 -0.004 0.000 1.023 148 N HN 0.472 nan 8.380 nan 0.000 0.424 149 L N 0.000 121.220 121.223 -0.004 0.000 2.949 149 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 149 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 149 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502