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 1gg1_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLRIKEIKEL LPPVALLEKF PATENAANTV AHARKAIHKI LKGNDDRLLV DATA SEQUENCE VIGPCSIHDP VAAKEYATRL LALREELKDE LEIVMRVYFE KPRTTVGWKG DATA SEQUENCE LINDPHMDNS FQINDGLRIA RKLLLDINDS GLPAAGEFLD MITPQYLADL DATA SEQUENCE MSWGAIGART TESQVHRELA SGLSCPVGFK NGTDGTIKVA IDAINAAGAP DATA SEQUENCE HCFLSVTKWG HSAIVNTSGN GDCHIILRGG KEPNYSAKHV AEVKEGLNKA DATA SEQUENCE GLPAQVMIDF SHANSSKQFK KQMDVCADVC QQIAGGEKAI IGVMVESHLV DATA SEQUENCE EGNQSLXXXX PLAYGKSITD ACIGWEDTDA LLRQLANAVK ARR 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.299 176.300 -0.002 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 8 L N -0.606 120.616 121.223 -0.001 0.000 2.042 8 L HA 0.142 4.479 4.340 -0.004 0.000 0.210 8 L C 1.827 178.695 176.870 -0.003 0.000 1.076 8 L CA 2.112 56.951 54.840 -0.001 0.000 0.749 8 L CB 0.064 42.123 42.059 -0.000 0.000 0.893 8 L HN 0.320 nan 8.230 nan 0.000 0.432 9 R N -0.202 120.296 120.500 -0.005 0.000 2.507 9 R HA 0.307 4.645 4.340 -0.004 0.000 0.298 9 R C -0.598 175.695 176.300 -0.012 0.000 0.999 9 R CA -0.310 55.785 56.100 -0.007 0.000 1.082 9 R CB 0.434 30.730 30.300 -0.007 0.000 1.246 9 R HN 0.209 nan 8.270 nan 0.000 0.553 10 I N 1.743 122.307 120.570 -0.010 0.000 2.307 10 I HA 0.127 4.295 4.170 -0.004 0.000 0.289 10 I C 1.082 177.192 176.117 -0.012 0.000 1.021 10 I CA -0.245 61.047 61.300 -0.014 0.000 1.224 10 I CB 1.470 39.464 38.000 -0.011 0.000 1.376 10 I HN -0.071 nan 8.210 nan 0.000 0.470 11 K N 3.966 124.356 120.400 -0.017 0.000 2.076 11 K HA 0.008 4.326 4.320 -0.004 0.000 0.204 11 K C 0.559 177.154 176.600 -0.008 0.000 1.051 11 K CA 0.884 57.164 56.287 -0.011 0.000 0.949 11 K CB 0.622 33.114 32.500 -0.014 0.000 0.726 11 K HN 0.666 nan 8.250 nan 0.000 0.443 12 E N -0.421 119.771 120.200 -0.014 0.000 2.407 12 E HA 0.323 4.671 4.350 -0.004 0.000 0.279 12 E C -1.674 174.920 176.600 -0.010 0.000 1.012 12 E CA -0.544 55.852 56.400 -0.007 0.000 0.800 12 E CB 1.566 31.266 29.700 -0.001 0.000 1.276 12 E HN -0.166 nan 8.360 nan 0.000 0.452 13 I N 2.810 123.379 120.570 -0.001 0.000 2.478 13 I HA 0.402 4.570 4.170 -0.004 0.000 0.287 13 I C -0.686 175.436 176.117 0.009 0.000 1.042 13 I CA -0.667 60.634 61.300 0.001 0.000 1.067 13 I CB 1.430 39.433 38.000 0.004 0.000 1.233 13 I HN 0.550 nan 8.210 nan 0.000 0.431 14 K N 3.164 123.570 120.400 0.010 0.000 2.328 14 K HA 0.655 4.972 4.320 -0.004 0.000 0.246 14 K C 0.158 176.772 176.600 0.023 0.000 0.955 14 K CA -0.657 55.641 56.287 0.018 0.000 0.817 14 K CB 1.701 34.214 32.500 0.021 0.000 1.208 14 K HN 0.674 nan 8.250 nan 0.000 0.432 15 E N 1.636 121.854 120.200 0.029 0.000 2.392 15 E HA 0.207 4.555 4.350 -0.004 0.000 0.264 15 E C -0.959 175.664 176.600 0.037 0.000 1.024 15 E CA -0.211 56.211 56.400 0.036 0.000 0.903 15 E CB 0.432 30.154 29.700 0.038 0.000 0.963 15 E HN 0.424 nan 8.360 nan 0.000 0.432 16 L N 2.539 123.792 121.223 0.050 0.000 2.385 16 L HA 0.517 4.855 4.340 -0.004 0.000 0.273 16 L C -0.543 176.380 176.870 0.088 0.000 0.990 16 L CA -0.598 54.275 54.840 0.055 0.000 0.821 16 L CB 1.868 43.961 42.059 0.057 0.000 1.279 16 L HN 0.666 nan 8.230 nan 0.000 0.412 17 L N 6.999 128.278 121.223 0.093 0.000 2.455 17 L HA 0.290 4.628 4.340 -0.004 0.000 0.272 17 L C -1.773 175.218 176.870 0.203 0.000 1.174 17 L CA -1.471 53.443 54.840 0.123 0.000 0.869 17 L CB 0.174 42.300 42.059 0.113 0.000 1.130 17 L HN 0.529 nan 8.230 nan 0.000 0.474 18 P HA 0.145 nan 4.420 nan 0.000 0.274 18 P C -2.367 174.837 177.300 -0.161 0.000 1.237 18 P CA -1.608 61.487 63.100 -0.008 0.000 0.793 18 P CB 0.453 32.124 31.700 -0.048 0.000 0.977 19 P HA -0.165 nan 4.420 nan 0.000 0.216 19 P C 1.619 178.658 177.300 -0.436 0.000 1.153 19 P CA 1.473 64.039 63.100 -0.891 0.000 0.858 19 P CB -0.464 30.632 31.700 -1.007 0.000 0.789 20 V N -2.446 117.189 119.914 -0.464 0.000 2.568 20 V HA -0.244 3.873 4.120 -0.004 0.000 0.253 20 V C 2.184 178.144 176.094 -0.223 0.000 1.072 20 V CA 1.928 63.973 62.300 -0.425 0.000 1.084 20 V CB -2.157 29.274 31.823 -0.652 0.000 0.676 20 V HN 0.046 nan 8.190 nan 0.000 0.469 21 A N 0.543 123.279 122.820 -0.141 0.000 1.898 21 A HA 0.025 4.343 4.320 -0.004 0.000 0.216 21 A C 2.231 179.789 177.584 -0.044 0.000 1.181 21 A CA 1.882 53.881 52.037 -0.063 0.000 0.620 21 A CB -0.471 18.525 19.000 -0.007 0.000 0.819 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 L N -0.617 120.616 121.223 0.017 0.000 2.131 22 L HA -0.012 4.326 4.340 -0.004 0.000 0.206 22 L C 2.402 179.319 176.870 0.078 0.000 1.087 22 L CA 1.126 56.035 54.840 0.114 0.000 0.767 22 L CB -1.184 41.033 42.059 0.264 0.000 0.917 22 L HN 0.393 nan 8.230 nan 0.000 0.441 23 L N -0.827 120.384 121.223 -0.020 0.000 2.217 23 L HA -0.128 4.210 4.340 -0.004 0.000 0.211 23 L C 2.575 179.416 176.870 -0.048 0.000 1.107 23 L CA 0.684 55.504 54.840 -0.034 0.000 0.783 23 L CB -0.282 41.706 42.059 -0.118 0.000 0.919 23 L HN 0.238 nan 8.230 nan 0.000 0.442 24 E N 0.329 120.478 120.200 -0.086 0.000 2.076 24 E HA -0.180 4.168 4.350 -0.004 0.000 0.190 24 E C 2.052 178.576 176.600 -0.126 0.000 0.979 24 E CA 0.824 57.168 56.400 -0.092 0.000 0.807 24 E CB 0.101 29.745 29.700 -0.093 0.000 0.761 24 E HN 0.370 nan 8.360 nan 0.000 0.454 25 K N -0.112 120.162 120.400 -0.211 0.000 2.025 25 K HA -0.061 4.257 4.320 -0.004 0.000 0.207 25 K C 0.283 176.585 176.600 -0.496 0.000 1.049 25 K CA 0.891 56.908 56.287 -0.448 0.000 0.933 25 K CB 0.046 32.118 32.500 -0.713 0.000 0.714 25 K HN -0.048 nan 8.250 nan 0.000 0.438 26 F N 2.944 122.885 119.950 -0.014 0.000 2.366 26 F HA 0.335 4.860 4.527 -0.003 0.000 0.328 26 F C -2.174 173.617 175.800 -0.015 0.000 1.180 26 F CA -2.540 55.454 58.000 -0.010 0.000 1.232 26 F CB 0.992 39.987 39.000 -0.008 0.000 1.513 26 F HN 0.006 nan 8.300 nan 0.000 0.540 27 P HA 0.168 nan 4.420 nan 0.000 0.274 27 P C -0.424 176.920 177.300 0.074 0.000 1.237 27 P CA -0.266 62.873 63.100 0.064 0.000 0.793 27 P CB 1.275 32.989 31.700 0.024 0.000 0.977 28 A N 2.134 124.982 122.820 0.047 0.000 2.409 28 A HA 0.411 4.728 4.320 -0.004 0.000 0.262 28 A C 0.990 178.596 177.584 0.035 0.000 1.113 28 A CA -0.106 51.956 52.037 0.041 0.000 0.790 28 A CB -0.739 18.277 19.000 0.027 0.000 1.046 28 A HN 0.648 nan 8.150 nan 0.000 0.496 29 T N -0.166 114.412 114.554 0.040 0.000 2.748 29 T HA 0.458 4.805 4.350 -0.004 0.000 0.304 29 T C 1.373 176.089 174.700 0.027 0.000 1.041 29 T CA 0.397 62.518 62.100 0.035 0.000 1.033 29 T CB 0.510 69.401 68.868 0.039 0.000 0.995 29 T HN 0.960 nan 8.240 nan 0.000 0.536 30 E N 1.084 121.299 120.200 0.026 0.000 2.110 30 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 30 E C 2.028 178.645 176.600 0.029 0.000 0.988 30 E CA 1.579 57.993 56.400 0.022 0.000 0.804 30 E CB -0.979 28.736 29.700 0.024 0.000 0.745 30 E HN 0.720 nan 8.360 nan 0.000 0.458 31 N N 0.201 118.923 118.700 0.038 0.000 2.171 31 N HA 0.025 4.763 4.740 -0.004 0.000 0.184 31 N C 2.212 177.752 175.510 0.050 0.000 1.021 31 N CA 1.624 54.705 53.050 0.051 0.000 0.854 31 N CB -0.508 38.009 38.487 0.050 0.000 0.994 31 N HN 0.489 nan 8.380 nan 0.000 0.426 32 A N 1.298 124.143 122.820 0.041 0.000 1.892 32 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 32 A C 2.365 179.966 177.584 0.029 0.000 1.188 32 A CA 2.259 54.320 52.037 0.041 0.000 0.631 32 A CB -0.972 18.051 19.000 0.038 0.000 0.822 32 A HN 0.328 nan 8.150 nan 0.000 0.447 33 A N -0.265 122.563 122.820 0.014 0.000 1.972 33 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 33 A C 1.982 179.533 177.584 -0.055 0.000 1.169 33 A CA 1.648 53.677 52.037 -0.012 0.000 0.635 33 A CB -0.577 18.414 19.000 -0.015 0.000 0.810 33 A HN 0.601 nan 8.150 nan 0.000 0.446 34 N N -0.462 118.210 118.700 -0.047 0.000 2.171 34 N HA -0.096 4.642 4.740 -0.004 0.000 0.184 34 N C 1.736 177.203 175.510 -0.071 0.000 1.021 34 N CA 1.780 54.743 53.050 -0.145 0.000 0.854 34 N CB -0.489 38.027 38.487 0.049 0.000 0.994 34 N HN 0.466 nan 8.380 nan 0.000 0.426 35 T N 1.523 116.130 114.554 0.089 0.000 2.652 35 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 35 T C 2.230 176.988 174.700 0.097 0.000 1.039 35 T CA 1.175 63.362 62.100 0.145 0.000 1.153 35 T CB -0.426 68.502 68.868 0.100 0.000 0.863 35 T HN -0.039 nan 8.240 nan 0.000 0.428 36 V N 1.769 121.711 119.914 0.046 0.000 2.261 36 V HA -0.193 3.925 4.120 -0.004 0.000 0.246 36 V C 2.912 179.015 176.094 0.015 0.000 1.047 36 V CA 1.784 64.111 62.300 0.045 0.000 1.015 36 V CB -1.338 30.508 31.823 0.037 0.000 0.642 36 V HN 0.556 nan 8.190 nan 0.000 0.446 37 A N -0.554 122.223 122.820 -0.072 0.000 1.883 37 A HA -0.296 4.022 4.320 -0.004 0.000 0.217 37 A C 1.978 179.523 177.584 -0.065 0.000 1.186 37 A CA 2.440 54.410 52.037 -0.113 0.000 0.624 37 A CB -0.930 17.937 19.000 -0.222 0.000 0.822 37 A HN 0.753 nan 8.150 nan 0.000 0.444 38 H N -0.639 118.458 119.070 0.045 0.000 2.321 38 H HA 0.065 4.619 4.556 -0.004 0.000 0.300 38 H C 2.528 177.891 175.328 0.058 0.000 1.087 38 H CA 1.230 57.306 56.048 0.047 0.000 1.319 38 H CB -0.114 29.672 29.762 0.040 0.000 1.379 38 H HN 0.544 nan 8.280 nan 0.000 0.501 39 A N 1.393 124.326 122.820 0.188 0.000 1.883 39 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 39 A C 2.250 179.918 177.584 0.140 0.000 1.186 39 A CA 1.743 53.865 52.037 0.142 0.000 0.624 39 A CB -0.455 18.622 19.000 0.128 0.000 0.822 39 A HN 0.330 nan 8.150 nan 0.000 0.444 40 R N -0.481 120.097 120.500 0.129 0.000 2.083 40 R HA -0.140 4.198 4.340 -0.004 0.000 0.237 40 R C 2.627 179.014 176.300 0.146 0.000 1.137 40 R CA 2.079 58.259 56.100 0.134 0.000 0.951 40 R CB -0.511 29.842 30.300 0.088 0.000 0.851 40 R HN 0.553 nan 8.270 nan 0.000 0.434 41 K N 0.960 121.434 120.400 0.124 0.000 2.063 41 K HA -0.032 4.286 4.320 -0.004 0.000 0.208 41 K C 2.133 178.841 176.600 0.180 0.000 1.048 41 K CA 1.602 57.977 56.287 0.147 0.000 0.928 41 K CB -0.968 31.606 32.500 0.124 0.000 0.713 41 K HN 0.378 nan 8.250 nan 0.000 0.442 42 A N 0.842 123.749 122.820 0.146 0.000 1.873 42 A HA 0.027 4.345 4.320 -0.004 0.000 0.215 42 A C 2.462 180.108 177.584 0.104 0.000 1.186 42 A CA 1.563 53.666 52.037 0.110 0.000 0.616 42 A CB -0.303 18.750 19.000 0.089 0.000 0.823 42 A HN 0.493 nan 8.150 nan 0.000 0.442 43 I N -1.215 119.433 120.570 0.129 0.000 2.226 43 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 43 I C 2.511 178.722 176.117 0.157 0.000 1.100 43 I CA 1.811 63.190 61.300 0.131 0.000 1.374 43 I CB -0.473 37.641 38.000 0.190 0.000 1.057 43 I HN 0.597 nan 8.210 nan 0.000 0.413 44 H N 1.710 120.837 119.070 0.095 0.000 2.352 44 H HA -0.197 4.357 4.556 -0.004 0.000 0.299 44 H C 2.266 177.633 175.328 0.064 0.000 1.097 44 H CA 2.793 58.891 56.048 0.084 0.000 1.311 44 H CB -0.125 29.681 29.762 0.074 0.000 1.377 44 H HN 0.181 nan 8.280 nan 0.000 0.504 45 K N 1.092 121.497 120.400 0.008 0.000 2.057 45 K HA -0.052 4.266 4.320 -0.004 0.000 0.207 45 K C 2.405 178.960 176.600 -0.075 0.000 1.049 45 K CA 1.662 57.910 56.287 -0.064 0.000 0.931 45 K CB -1.064 31.455 32.500 0.031 0.000 0.714 45 K HN 0.534 nan 8.250 nan 0.000 0.440 46 I N 0.452 121.005 120.570 -0.029 0.000 2.252 46 I HA -0.209 3.959 4.170 -0.004 0.000 0.245 46 I C 2.512 178.602 176.117 -0.044 0.000 1.102 46 I CA 1.146 62.428 61.300 -0.031 0.000 1.385 46 I CB -0.178 37.809 38.000 -0.022 0.000 1.064 46 I HN 0.202 nan 8.210 nan 0.000 0.414 47 L N 1.029 122.228 121.223 -0.039 0.000 2.141 47 L HA -0.177 4.161 4.340 -0.004 0.000 0.209 47 L C 2.858 179.690 176.870 -0.063 0.000 1.094 47 L CA 1.364 56.191 54.840 -0.021 0.000 0.763 47 L CB -0.789 41.302 42.059 0.052 0.000 0.908 47 L HN 0.219 nan 8.230 nan 0.000 0.437 48 K N 0.331 120.633 120.400 -0.164 0.000 2.525 48 K HA 0.227 4.545 4.320 -0.004 0.000 0.192 48 K C 1.417 177.966 176.600 -0.085 0.000 1.029 48 K CA 0.687 56.874 56.287 -0.167 0.000 1.029 48 K CB -0.866 31.440 32.500 -0.323 0.000 0.814 48 K HN 0.505 nan 8.250 nan 0.000 0.503 49 G N 0.510 109.272 108.800 -0.062 0.000 2.176 49 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.252 49 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.252 49 G C 0.329 175.212 174.900 -0.030 0.000 1.024 49 G CA 0.416 45.496 45.100 -0.034 0.000 0.755 49 G HN 0.695 nan 8.290 nan 0.000 0.507 50 N N -0.220 118.457 118.700 -0.039 0.000 2.234 50 N HA 0.301 5.039 4.740 -0.004 0.000 0.227 50 N C -0.574 174.928 175.510 -0.013 0.000 1.151 50 N CA 0.012 53.048 53.050 -0.023 0.000 0.865 50 N CB 0.640 39.113 38.487 -0.023 0.000 1.066 50 N HN 0.370 nan 8.380 nan 0.000 0.515 51 D N 0.155 120.546 120.400 -0.016 0.000 2.891 51 D HA 0.006 4.643 4.640 -0.004 0.000 0.224 51 D C -0.268 176.025 176.300 -0.012 0.000 1.321 51 D CA -0.602 53.393 54.000 -0.009 0.000 0.929 51 D CB 1.186 41.983 40.800 -0.005 0.000 1.551 51 D HN 0.089 nan 8.370 nan 0.000 0.574 52 D N 2.728 123.123 120.400 -0.008 0.000 2.363 52 D HA -0.032 4.606 4.640 -0.004 0.000 0.226 52 D C 0.288 176.581 176.300 -0.012 0.000 1.020 52 D CA -0.049 53.945 54.000 -0.009 0.000 0.892 52 D CB 0.415 41.212 40.800 -0.005 0.000 0.900 52 D HN 0.202 nan 8.370 nan 0.000 0.531 53 R N 0.047 120.538 120.500 -0.014 0.000 2.726 53 R HA 0.369 4.706 4.340 -0.004 0.000 0.272 53 R C -0.301 175.981 176.300 -0.029 0.000 1.097 53 R CA -0.688 55.401 56.100 -0.019 0.000 1.198 53 R CB 0.756 31.045 30.300 -0.018 0.000 1.114 53 R HN 0.072 nan 8.270 nan 0.000 0.550 54 L N 2.354 123.554 121.223 -0.037 0.000 2.287 54 L HA 0.277 4.615 4.340 -0.004 0.000 0.287 54 L C -1.095 175.725 176.870 -0.084 0.000 1.022 54 L CA -0.684 54.122 54.840 -0.056 0.000 0.814 54 L CB 1.343 43.375 42.059 -0.045 0.000 1.217 54 L HN 0.395 nan 8.230 nan 0.000 0.420 55 L N 6.587 127.740 121.223 -0.116 0.000 2.410 55 L HA 0.444 4.782 4.340 -0.004 0.000 0.273 55 L C -0.901 175.843 176.870 -0.210 0.000 1.152 55 L CA 0.475 55.217 54.840 -0.164 0.000 0.855 55 L CB 0.907 42.835 42.059 -0.219 0.000 1.129 55 L HN 0.418 nan 8.230 nan 0.000 0.463 56 V N 6.347 126.137 119.914 -0.208 0.000 2.380 56 V HA 0.290 4.408 4.120 -0.004 0.000 0.286 56 V C -0.312 175.634 176.094 -0.247 0.000 1.015 56 V CA -0.679 61.483 62.300 -0.231 0.000 0.834 56 V CB 1.473 33.194 31.823 -0.171 0.000 1.009 56 V HN 0.548 nan 8.190 nan 0.000 0.428 57 V N 6.980 126.694 119.914 -0.334 0.000 2.353 57 V HA 0.483 4.601 4.120 -0.004 0.000 0.264 57 V C -0.092 175.880 176.094 -0.202 0.000 1.049 57 V CA -0.027 62.092 62.300 -0.303 0.000 0.896 57 V CB 1.067 32.582 31.823 -0.513 0.000 1.025 57 V HN 0.744 nan 8.190 nan 0.000 0.475 58 I N 3.874 124.374 120.570 -0.115 0.000 2.769 58 I HA 0.948 5.116 4.170 -0.004 0.000 0.298 58 I C 0.116 176.220 176.117 -0.022 0.000 1.128 58 I CA 0.061 61.312 61.300 -0.082 0.000 1.031 58 I CB 2.239 40.200 38.000 -0.064 0.000 1.235 58 I HN 0.729 nan 8.210 nan 0.000 0.423 59 G N 5.198 113.934 108.800 -0.107 0.000 2.345 59 G HA2 0.208 4.166 3.960 -0.004 0.000 0.285 59 G HA3 0.208 4.166 3.960 -0.004 0.000 0.285 59 G C -3.406 171.224 174.900 -0.450 0.000 1.297 59 G CA -0.805 44.083 45.100 -0.354 0.000 0.875 59 G HN 0.381 nan 8.290 nan 0.000 0.506 60 P HA 0.256 nan 4.420 nan 0.000 0.272 60 P C 1.142 178.253 177.300 -0.315 0.000 1.240 60 P CA -0.098 62.740 63.100 -0.437 0.000 0.791 60 P CB 1.103 32.474 31.700 -0.549 0.000 0.978 61 C N 0.728 119.918 119.300 -0.183 0.000 2.440 61 C HA 0.017 4.475 4.460 -0.004 0.000 0.278 61 C C 0.712 175.630 174.990 -0.120 0.000 1.295 61 C CA 1.564 60.484 59.018 -0.164 0.000 1.738 61 C CB -1.524 26.186 27.740 -0.049 0.000 1.987 61 C HN 0.714 nan 8.230 nan 0.000 0.492 62 S N -0.600 115.091 115.700 -0.016 0.000 2.535 62 S HA 0.619 5.086 4.470 -0.004 0.000 0.272 62 S C -1.217 173.464 174.600 0.134 0.000 1.149 62 S CA -0.713 57.545 58.200 0.097 0.000 0.888 62 S CB 0.628 63.987 63.200 0.265 0.000 1.110 62 S HN 0.135 nan 8.310 nan 0.000 0.463 63 I N 4.292 124.906 120.570 0.073 0.000 2.416 63 I HA 0.318 4.486 4.170 -0.004 0.000 0.288 63 I C 1.410 177.736 176.117 0.348 0.000 1.051 63 I CA 0.148 61.501 61.300 0.087 0.000 1.375 63 I CB 0.428 38.374 38.000 -0.090 0.000 1.407 63 I HN 0.957 nan 8.210 nan 0.000 0.516 64 H N 2.696 121.873 119.070 0.177 0.000 3.540 64 H HA 0.331 4.884 4.556 -0.004 0.000 0.259 64 H C -0.987 174.402 175.328 0.101 0.000 1.197 64 H CA -0.264 55.899 56.048 0.191 0.000 1.136 64 H CB 0.652 30.424 29.762 0.018 0.000 1.605 64 H HN 0.536 nan 8.280 nan 0.000 0.657 65 D N 1.066 121.266 120.400 -0.333 0.000 2.452 65 D HA 0.243 4.881 4.640 -0.004 0.000 0.226 65 D C -2.306 173.928 176.300 -0.110 0.000 1.366 65 D CA -1.476 52.355 54.000 -0.281 0.000 0.986 65 D CB 2.133 42.628 40.800 -0.509 0.000 1.420 65 D HN -0.126 nan 8.370 nan 0.000 0.583 66 P HA -0.158 nan 4.420 nan 0.000 0.217 66 P C 1.491 178.806 177.300 0.024 0.000 1.148 66 P CA 0.660 63.773 63.100 0.021 0.000 0.828 66 P CB 0.389 32.107 31.700 0.031 0.000 0.783 67 V N 0.431 120.370 119.914 0.041 0.000 2.223 67 V HA -0.283 3.835 4.120 -0.004 0.000 0.244 67 V C 2.499 178.681 176.094 0.147 0.000 1.045 67 V CA 2.446 64.811 62.300 0.109 0.000 1.000 67 V CB -1.841 30.087 31.823 0.175 0.000 0.635 67 V HN 0.113 nan 8.190 nan 0.000 0.445 68 A N -0.056 122.810 122.820 0.077 0.000 1.940 68 A HA -0.114 4.203 4.320 -0.004 0.000 0.219 68 A C 2.373 179.951 177.584 -0.010 0.000 1.176 68 A CA 2.175 54.141 52.037 -0.118 0.000 0.631 68 A CB -0.810 17.875 19.000 -0.525 0.000 0.814 68 A HN 0.625 nan 8.150 nan 0.000 0.446 69 A N -0.359 122.445 122.820 -0.028 0.000 1.969 69 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 69 A C 2.076 179.680 177.584 0.034 0.000 1.169 69 A CA 1.742 53.762 52.037 -0.029 0.000 0.635 69 A CB -0.341 18.628 19.000 -0.052 0.000 0.810 69 A HN 0.556 nan 8.150 nan 0.000 0.445 70 K N -0.542 119.881 120.400 0.039 0.000 2.103 70 K HA -0.113 4.205 4.320 -0.004 0.000 0.204 70 K C 2.084 178.700 176.600 0.027 0.000 1.052 70 K CA 1.333 57.642 56.287 0.036 0.000 0.945 70 K CB -0.046 32.474 32.500 0.033 0.000 0.722 70 K HN 0.715 nan 8.250 nan 0.000 0.443 71 E N 0.308 120.532 120.200 0.039 0.000 2.016 71 E HA -0.221 4.127 4.350 -0.004 0.000 0.190 71 E C 1.895 178.440 176.600 -0.092 0.000 0.985 71 E CA 0.901 57.293 56.400 -0.013 0.000 0.802 71 E CB -0.207 29.520 29.700 0.045 0.000 0.762 71 E HN 0.285 nan 8.360 nan 0.000 0.448 72 Y N 0.917 121.125 120.300 -0.153 0.000 2.096 72 Y HA -0.351 4.197 4.550 -0.004 0.000 0.278 72 Y C 2.121 177.923 175.900 -0.163 0.000 1.192 72 Y CA 2.299 60.278 58.100 -0.201 0.000 1.143 72 Y CB -0.460 37.904 38.460 -0.160 0.000 0.963 72 Y HN 0.208 nan 8.280 nan 0.000 0.505 73 A N -1.113 121.775 122.820 0.113 0.000 1.972 73 A HA -0.188 4.129 4.320 -0.004 0.000 0.219 73 A C 2.195 179.758 177.584 -0.035 0.000 1.169 73 A CA 2.188 54.269 52.037 0.073 0.000 0.635 73 A CB -1.191 17.851 19.000 0.071 0.000 0.810 73 A HN 0.533 nan 8.150 nan 0.000 0.446 74 T N -0.365 114.136 114.554 -0.088 0.000 2.812 74 T HA -0.090 4.258 4.350 -0.004 0.000 0.264 74 T C 2.047 176.642 174.700 -0.174 0.000 1.042 74 T CA 1.307 63.346 62.100 -0.103 0.000 1.140 74 T CB -0.206 68.604 68.868 -0.096 0.000 0.870 74 T HN 0.527 nan 8.240 nan 0.000 0.445 75 R N 0.619 120.903 120.500 -0.361 0.000 2.081 75 R HA 0.078 4.416 4.340 -0.004 0.000 0.235 75 R C 2.463 178.629 176.300 -0.223 0.000 1.131 75 R CA 0.933 56.705 56.100 -0.547 0.000 0.960 75 R CB -0.596 28.825 30.300 -1.466 0.000 0.856 75 R HN 0.320 nan 8.270 nan 0.000 0.436 76 L N 0.759 121.883 121.223 -0.165 0.000 2.093 76 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 76 L C 2.337 179.249 176.870 0.070 0.000 1.085 76 L CA 0.650 55.558 54.840 0.114 0.000 0.755 76 L CB -0.196 41.916 42.059 0.088 0.000 0.904 76 L HN 0.183 nan 8.230 nan 0.000 0.435 77 L N 0.057 121.289 121.223 0.016 0.000 2.079 77 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 77 L C 2.559 179.443 176.870 0.023 0.000 1.081 77 L CA 2.025 56.877 54.840 0.020 0.000 0.752 77 L CB -0.709 41.353 42.059 0.005 0.000 0.896 77 L HN 0.199 nan 8.230 nan 0.000 0.433 78 A N -0.494 122.339 122.820 0.021 0.000 1.877 78 A HA -0.181 4.136 4.320 -0.004 0.000 0.216 78 A C 2.231 179.843 177.584 0.046 0.000 1.186 78 A CA 2.078 54.133 52.037 0.029 0.000 0.620 78 A CB -0.897 18.122 19.000 0.031 0.000 0.822 78 A HN 0.502 nan 8.150 nan 0.000 0.443 79 L N -1.034 120.236 121.223 0.078 0.000 2.056 79 L HA -0.167 4.171 4.340 -0.004 0.000 0.207 79 L C 2.762 179.649 176.870 0.028 0.000 1.078 79 L CA 1.721 56.595 54.840 0.057 0.000 0.749 79 L CB -0.557 41.543 42.059 0.069 0.000 0.901 79 L HN 0.493 nan 8.230 nan 0.000 0.433 80 R N 0.301 120.820 120.500 0.032 0.000 2.083 80 R HA -0.195 4.142 4.340 -0.004 0.000 0.237 80 R C 2.211 178.517 176.300 0.010 0.000 1.137 80 R CA 1.536 57.646 56.100 0.017 0.000 0.951 80 R CB -0.080 30.235 30.300 0.024 0.000 0.851 80 R HN 0.260 nan 8.270 nan 0.000 0.434 81 E N 0.430 120.637 120.200 0.012 0.000 2.150 81 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 81 E C 1.705 178.307 176.600 0.003 0.000 0.985 81 E CA 1.142 57.545 56.400 0.005 0.000 0.814 81 E CB -0.001 29.702 29.700 0.006 0.000 0.752 81 E HN 0.543 nan 8.360 nan 0.000 0.466 82 E N 0.455 120.660 120.200 0.008 0.000 2.016 82 E HA -0.100 4.248 4.350 -0.004 0.000 0.190 82 E C 1.590 178.189 176.600 -0.001 0.000 0.985 82 E CA 0.617 57.020 56.400 0.005 0.000 0.802 82 E CB 0.029 29.736 29.700 0.011 0.000 0.762 82 E HN 0.150 nan 8.360 nan 0.000 0.448 83 L N 0.640 121.861 121.223 -0.004 0.000 2.645 83 L HA 0.148 4.485 4.340 -0.004 0.000 0.234 83 L C 2.385 179.248 176.870 -0.012 0.000 1.165 83 L CA 0.313 55.146 54.840 -0.011 0.000 0.944 83 L CB -0.197 41.851 42.059 -0.018 0.000 1.149 83 L HN 0.107 nan 8.230 nan 0.000 0.446 84 K N -0.426 119.968 120.400 -0.009 0.000 2.360 84 K HA -0.198 4.120 4.320 -0.004 0.000 0.201 84 K C 1.415 178.009 176.600 -0.011 0.000 1.046 84 K CA 1.783 58.064 56.287 -0.010 0.000 0.940 84 K CB -0.459 32.035 32.500 -0.009 0.000 0.748 84 K HN 0.302 nan 8.250 nan 0.000 0.465 85 D N -0.626 119.767 120.400 -0.010 0.000 2.354 85 D HA 0.034 4.672 4.640 -0.004 0.000 0.209 85 D C 0.851 177.145 176.300 -0.010 0.000 1.015 85 D CA 0.725 54.719 54.000 -0.009 0.000 0.867 85 D CB 0.672 41.468 40.800 -0.008 0.000 0.933 85 D HN 0.629 nan 8.370 nan 0.000 0.520 86 E N -0.762 119.430 120.200 -0.013 0.000 2.508 86 E HA 0.289 4.637 4.350 -0.004 0.000 0.217 86 E C 0.041 176.628 176.600 -0.021 0.000 0.896 86 E CA 0.149 56.540 56.400 -0.015 0.000 1.118 86 E CB 1.363 31.055 29.700 -0.013 0.000 1.133 86 E HN 0.068 nan 8.360 nan 0.000 0.526 87 L N 0.536 121.744 121.223 -0.024 0.000 2.422 87 L HA 0.546 4.884 4.340 -0.004 0.000 0.264 87 L C -0.789 176.062 176.870 -0.032 0.000 0.984 87 L CA -1.072 53.747 54.840 -0.035 0.000 0.819 87 L CB 2.299 44.333 42.059 -0.041 0.000 1.330 87 L HN -0.173 nan 8.230 nan 0.000 0.410 88 E N 2.976 123.150 120.200 -0.042 0.000 2.173 88 E HA 0.423 4.771 4.350 -0.004 0.000 0.249 88 E C -1.085 175.485 176.600 -0.051 0.000 0.923 88 E CA -0.172 56.208 56.400 -0.033 0.000 0.754 88 E CB 0.545 30.228 29.700 -0.028 0.000 1.177 88 E HN 0.397 nan 8.360 nan 0.000 0.430 89 I N 4.183 124.732 120.570 -0.034 0.000 2.371 89 I HA 0.257 4.425 4.170 -0.004 0.000 0.290 89 I C -0.508 175.600 176.117 -0.015 0.000 1.028 89 I CA -0.772 60.507 61.300 -0.036 0.000 1.345 89 I CB 1.130 39.120 38.000 -0.015 0.000 1.407 89 I HN 0.227 nan 8.210 nan 0.000 0.501 90 V N 7.310 127.203 119.914 -0.035 0.000 2.588 90 V HA 0.346 4.463 4.120 -0.004 0.000 0.304 90 V C -0.008 176.096 176.094 0.017 0.000 1.042 90 V CA -0.714 61.586 62.300 -0.001 0.000 0.877 90 V CB 1.948 33.756 31.823 -0.024 0.000 0.996 90 V HN 0.705 nan 8.190 nan 0.000 0.425 91 M N 4.406 124.042 119.600 0.060 0.000 2.211 91 M HA 0.432 4.910 4.480 -0.004 0.000 0.356 91 M C 0.214 176.545 176.300 0.052 0.000 1.216 91 M CA -0.305 55.038 55.300 0.072 0.000 1.134 91 M CB 0.481 33.140 32.600 0.098 0.000 1.564 91 M HN 0.575 nan 8.290 nan 0.000 0.463 92 R N 3.632 124.134 120.500 0.003 0.000 2.288 92 R HA 0.265 4.603 4.340 -0.004 0.000 0.330 92 R C -1.067 175.216 176.300 -0.028 0.000 1.069 92 R CA -0.137 55.986 56.100 0.038 0.000 0.941 92 R CB 0.177 30.364 30.300 -0.188 0.000 0.998 92 R HN 0.529 nan 8.270 nan 0.000 0.452 93 V N 5.567 125.510 119.914 0.049 0.000 2.260 93 V HA 0.147 4.265 4.120 -0.004 0.000 0.263 93 V C -0.985 174.884 176.094 -0.375 0.000 1.036 93 V CA -0.809 61.344 62.300 -0.245 0.000 0.874 93 V CB -0.089 31.579 31.823 -0.259 0.000 1.116 93 V HN 0.574 nan 8.190 nan 0.000 0.454 94 Y N 2.131 122.134 120.300 -0.495 0.000 2.404 94 Y HA 0.446 4.995 4.550 -0.003 0.000 0.344 94 Y C 0.774 176.420 175.900 -0.423 0.000 0.995 94 Y CA -1.083 56.790 58.100 -0.379 0.000 1.201 94 Y CB 0.732 39.089 38.460 -0.171 0.000 1.151 94 Y HN 0.478 nan 8.280 nan 0.000 0.517 95 F N 0.252 120.177 119.950 -0.041 0.000 2.731 95 F HA 0.165 4.691 4.527 -0.003 0.000 0.298 95 F C 0.339 176.038 175.800 -0.169 0.000 1.106 95 F CA -0.115 57.831 58.000 -0.090 0.000 1.329 95 F CB 0.611 39.535 39.000 -0.127 0.000 1.100 95 F HN 0.328 nan 8.300 nan 0.000 0.592 96 E N 1.251 121.444 120.200 -0.013 0.000 2.224 96 E HA 0.403 4.751 4.350 -0.004 0.000 0.265 96 E C -0.943 175.618 176.600 -0.065 0.000 0.878 96 E CA -0.984 55.359 56.400 -0.095 0.000 0.759 96 E CB 2.071 31.713 29.700 -0.097 0.000 1.164 96 E HN -0.074 nan 8.360 nan 0.000 0.414 97 K N 3.314 123.648 120.400 -0.110 0.000 2.358 97 K HA 0.368 4.686 4.320 -0.004 0.000 0.260 97 K C -2.543 174.035 176.600 -0.036 0.000 0.956 97 K CA -2.036 54.229 56.287 -0.037 0.000 0.834 97 K CB 2.380 34.864 32.500 -0.027 0.000 1.102 97 K HN 0.447 nan 8.250 nan 0.000 0.431 98 P HA 0.263 nan 4.420 nan 0.000 0.286 98 P C -0.528 176.778 177.300 0.010 0.000 1.269 98 P CA -0.581 62.512 63.100 -0.012 0.000 0.787 98 P CB 0.976 32.662 31.700 -0.024 0.000 0.920 99 R N 1.742 122.250 120.500 0.013 0.000 2.598 99 R HA 0.355 4.692 4.340 -0.004 0.000 0.279 99 R C 1.502 177.817 176.300 0.026 0.000 0.984 99 R CA -0.681 55.439 56.100 0.033 0.000 0.999 99 R CB -0.145 30.182 30.300 0.045 0.000 1.114 99 R HN 0.399 nan 8.270 nan 0.000 0.493 100 T N 0.218 114.792 114.554 0.034 0.000 2.833 100 T HA -0.114 4.234 4.350 -0.004 0.000 0.269 100 T C 1.037 175.752 174.700 0.025 0.000 1.054 100 T CA 2.220 64.337 62.100 0.028 0.000 1.135 100 T CB 0.184 69.073 68.868 0.034 0.000 0.869 100 T HN 0.803 nan 8.240 nan 0.000 0.466 101 T N -1.907 112.666 114.554 0.031 0.000 3.384 101 T HA 0.665 5.013 4.350 -0.004 0.000 0.151 101 T C 0.319 175.040 174.700 0.034 0.000 0.896 101 T CA 0.135 62.252 62.100 0.028 0.000 0.896 101 T CB -0.073 68.813 68.868 0.030 0.000 1.319 101 T HN 0.186 nan 8.240 nan 0.000 0.293 102 V N 0.043 119.985 119.914 0.046 0.000 3.155 102 V HA 0.935 5.053 4.120 -0.004 0.000 0.313 102 V C 0.409 176.553 176.094 0.083 0.000 1.162 102 V CA -0.598 61.739 62.300 0.061 0.000 1.048 102 V CB 1.166 33.026 31.823 0.062 0.000 1.092 102 V HN 1.617 nan 8.190 nan 0.000 0.447 103 G N -1.282 107.586 108.800 0.113 0.000 2.359 103 G HA2 0.262 4.220 3.960 -0.004 0.000 0.303 103 G HA3 0.262 4.220 3.960 -0.004 0.000 0.303 103 G C -1.527 173.502 174.900 0.215 0.000 1.293 103 G CA -0.100 45.093 45.100 0.156 0.000 0.964 103 G HN 2.129 nan 8.290 nan 0.000 0.531 104 W N 1.842 123.171 121.300 0.048 0.000 2.397 104 W HA 0.553 5.210 4.660 -0.004 0.000 0.327 104 W C 1.262 177.819 176.519 0.063 0.000 1.421 104 W CA 0.160 57.534 57.345 0.049 0.000 1.288 104 W CB 0.613 30.082 29.460 0.016 0.000 1.312 104 W HN 0.501 nan 8.180 nan 0.000 0.559 105 K N 4.826 124.985 120.400 -0.401 0.000 2.444 105 K HA 0.342 4.660 4.320 -0.004 0.000 0.193 105 K C 0.730 176.887 176.600 -0.739 0.000 1.024 105 K CA 0.597 56.641 56.287 -0.405 0.000 1.077 105 K CB 0.040 32.421 32.500 -0.198 0.000 0.833 105 K HN 0.709 nan 8.250 nan 0.000 0.517 106 G N 0.497 108.246 108.800 -1.751 0.000 2.371 106 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.663 106 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.663 106 G C -0.064 174.250 174.900 -0.978 0.000 1.311 106 G CA -0.616 43.497 45.100 -1.644 0.000 0.985 106 G HN 0.075 nan 8.290 nan 0.000 0.566 107 L N 0.170 121.285 121.223 -0.180 0.000 2.083 107 L HA 0.103 4.441 4.340 -0.004 0.000 0.209 107 L C 2.769 179.636 176.870 -0.003 0.000 1.083 107 L CA 1.858 56.820 54.840 0.203 0.000 0.752 107 L CB -0.372 41.914 42.059 0.377 0.000 0.899 107 L HN 0.636 nan 8.230 nan 0.000 0.433 108 I N -0.300 120.208 120.570 -0.102 0.000 2.252 108 I HA -0.297 3.870 4.170 -0.004 0.000 0.245 108 I C 2.319 178.355 176.117 -0.134 0.000 1.102 108 I CA 1.494 62.690 61.300 -0.174 0.000 1.385 108 I CB -0.575 37.296 38.000 -0.216 0.000 1.064 108 I HN 0.426 nan 8.210 nan 0.000 0.414 109 N N 0.211 118.831 118.700 -0.132 0.000 2.244 109 N HA -0.168 4.570 4.740 -0.004 0.000 0.183 109 N C 0.096 175.642 175.510 0.061 0.000 1.016 109 N CA 1.257 54.283 53.050 -0.040 0.000 0.866 109 N CB 0.324 38.767 38.487 -0.073 0.000 0.980 109 N HN 0.218 nan 8.380 nan 0.000 0.430 110 D N -1.006 119.384 120.400 -0.016 0.000 2.934 110 D HA 0.168 4.806 4.640 -0.004 0.000 0.249 110 D C -1.957 174.450 176.300 0.179 0.000 1.293 110 D CA -1.184 52.827 54.000 0.018 0.000 0.812 110 D CB 0.975 41.757 40.800 -0.029 0.000 1.439 110 D HN 0.037 nan 8.370 nan 0.000 0.555 111 P HA -0.189 nan 4.420 nan 0.000 0.216 111 P C 0.777 178.147 177.300 0.117 0.000 1.150 111 P CA 1.319 64.449 63.100 0.049 0.000 0.843 111 P CB -0.025 31.582 31.700 -0.155 0.000 0.787 112 H N -0.885 118.234 119.070 0.083 0.000 2.553 112 H HA 0.253 4.807 4.556 -0.004 0.000 0.269 112 H C 0.991 176.319 175.328 0.000 0.000 1.011 112 H CA -0.374 55.691 56.048 0.028 0.000 1.150 112 H CB -0.866 28.895 29.762 -0.002 0.000 1.339 112 H HN -0.050 nan 8.280 nan 0.000 0.604 113 M N 1.551 121.233 119.600 0.137 0.000 2.322 113 M HA -0.236 4.241 4.480 -0.004 0.000 0.197 113 M C -0.418 175.844 176.300 -0.064 0.000 0.385 113 M CA 0.954 56.236 55.300 -0.028 0.000 0.418 113 M CB -0.741 31.686 32.600 -0.288 0.000 1.388 113 M HN 0.501 nan 8.290 nan 0.000 0.887 114 D N -1.275 119.104 120.400 -0.035 0.000 2.650 114 D HA 0.183 4.821 4.640 -0.004 0.000 0.265 114 D C -0.165 176.049 176.300 -0.142 0.000 1.339 114 D CA -0.394 53.569 54.000 -0.062 0.000 0.816 114 D CB -0.501 40.287 40.800 -0.020 0.000 1.091 114 D HN 0.575 nan 8.370 nan 0.000 0.483 115 N N 0.324 118.839 118.700 -0.310 0.000 2.727 115 N HA -0.215 4.523 4.740 -0.004 0.000 0.249 115 N C 0.227 175.328 175.510 -0.681 0.000 1.048 115 N CA 0.714 53.325 53.050 -0.732 0.000 0.714 115 N CB -0.734 37.609 38.487 -0.239 0.000 0.959 115 N HN 0.450 nan 8.380 nan 0.000 0.544 116 S N -1.096 114.298 115.700 -0.510 0.000 2.539 116 S HA 0.157 4.625 4.470 -0.004 0.000 0.221 116 S C 0.496 175.084 174.600 -0.019 0.000 0.987 116 S CA -0.372 57.754 58.200 -0.124 0.000 0.929 116 S CB -0.143 63.074 63.200 0.028 0.000 0.832 116 S HN 0.354 nan 8.310 nan 0.000 0.492 117 F N 2.179 122.151 119.950 0.037 0.000 2.861 117 F HA -0.167 4.357 4.527 -0.004 0.000 0.230 117 F C 0.418 176.193 175.800 -0.041 0.000 1.020 117 F CA 0.216 58.211 58.000 -0.008 0.000 0.852 117 F CB -2.009 36.987 39.000 -0.006 0.000 0.724 117 F HN 0.283 nan 8.300 nan 0.000 0.843 118 Q N 1.110 120.905 119.800 -0.009 0.000 3.004 118 Q HA 0.211 4.549 4.340 -0.004 0.000 0.256 118 Q C 1.684 177.636 176.000 -0.081 0.000 1.387 118 Q CA 0.115 55.892 55.803 -0.043 0.000 0.962 118 Q CB -0.131 28.537 28.738 -0.117 0.000 1.676 118 Q HN 0.695 nan 8.270 nan 0.000 0.568 119 I N -0.031 120.524 120.570 -0.024 0.000 2.264 119 I HA -0.341 3.827 4.170 -0.004 0.000 0.248 119 I C 1.720 177.771 176.117 -0.109 0.000 1.111 119 I CA 0.823 62.080 61.300 -0.071 0.000 1.382 119 I CB -0.130 37.837 38.000 -0.055 0.000 1.060 119 I HN 0.402 nan 8.210 nan 0.000 0.418 120 N N 0.846 119.506 118.700 -0.067 0.000 2.166 120 N HA -0.184 4.554 4.740 -0.004 0.000 0.186 120 N C 1.414 176.893 175.510 -0.052 0.000 1.019 120 N CA 1.449 54.465 53.050 -0.057 0.000 0.856 120 N CB -0.337 38.145 38.487 -0.009 0.000 0.993 120 N HN 0.405 nan 8.380 nan 0.000 0.426 121 D N 0.416 120.786 120.400 -0.051 0.000 2.117 121 D HA -0.058 4.580 4.640 -0.004 0.000 0.198 121 D C 1.969 178.212 176.300 -0.095 0.000 0.982 121 D CA 0.911 54.886 54.000 -0.041 0.000 0.828 121 D CB -0.470 40.304 40.800 -0.044 0.000 0.967 121 D HN 0.288 nan 8.370 nan 0.000 0.464 122 G N 1.068 109.778 108.800 -0.150 0.000 2.440 122 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.218 122 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.218 122 G C 1.832 176.585 174.900 -0.246 0.000 1.154 122 G CA 0.314 45.305 45.100 -0.182 0.000 0.767 122 G HN 0.243 nan 8.290 nan 0.000 0.552 123 L N -0.539 120.542 121.223 -0.236 0.000 2.093 123 L HA -0.006 4.331 4.340 -0.004 0.000 0.208 123 L C 3.195 179.964 176.870 -0.168 0.000 1.085 123 L CA 0.903 55.579 54.840 -0.274 0.000 0.755 123 L CB -0.273 41.592 42.059 -0.323 0.000 0.904 123 L HN 0.149 nan 8.230 nan 0.000 0.435 124 R N 0.040 120.508 120.500 -0.054 0.000 2.066 124 R HA -0.105 4.233 4.340 -0.004 0.000 0.232 124 R C 2.268 178.486 176.300 -0.138 0.000 1.131 124 R CA 1.347 57.500 56.100 0.089 0.000 0.955 124 R CB -0.347 30.071 30.300 0.196 0.000 0.851 124 R HN 0.254 nan 8.270 nan 0.000 0.432 125 I N 0.536 121.022 120.570 -0.140 0.000 2.179 125 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 125 I C 2.600 178.542 176.117 -0.291 0.000 1.088 125 I CA 1.377 62.575 61.300 -0.171 0.000 1.357 125 I CB -0.465 37.479 38.000 -0.093 0.000 1.051 125 I HN 0.227 nan 8.210 nan 0.000 0.409 126 A N 0.663 123.205 122.820 -0.464 0.000 1.865 126 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 126 A C 2.465 179.720 177.584 -0.549 0.000 1.191 126 A CA 1.893 53.389 52.037 -0.902 0.000 0.623 126 A CB -0.695 17.411 19.000 -1.490 0.000 0.826 126 A HN 0.339 nan 8.150 nan 0.000 0.444 127 R N -0.310 119.941 120.500 -0.414 0.000 2.115 127 R HA -0.130 4.208 4.340 -0.004 0.000 0.230 127 R C 2.277 178.333 176.300 -0.406 0.000 1.111 127 R CA 1.745 57.672 56.100 -0.289 0.000 0.976 127 R CB -0.211 29.999 30.300 -0.150 0.000 0.870 127 R HN 0.593 nan 8.270 nan 0.000 0.445 128 K N 0.315 120.297 120.400 -0.697 0.000 2.025 128 K HA -0.161 4.156 4.320 -0.004 0.000 0.207 128 K C 2.044 178.464 176.600 -0.300 0.000 1.049 128 K CA 1.253 57.081 56.287 -0.766 0.000 0.933 128 K CB -0.159 31.826 32.500 -0.857 0.000 0.714 128 K HN 0.131 nan 8.250 nan 0.000 0.438 129 L N 1.193 122.310 121.223 -0.178 0.000 2.093 129 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 129 L C 2.006 178.900 176.870 0.039 0.000 1.085 129 L CA 1.300 56.129 54.840 -0.019 0.000 0.755 129 L CB -0.460 41.652 42.059 0.088 0.000 0.904 129 L HN 0.256 nan 8.230 nan 0.000 0.435 130 L N -1.281 119.977 121.223 0.058 0.000 2.109 130 L HA -0.084 4.254 4.340 -0.004 0.000 0.207 130 L C 2.198 179.088 176.870 0.033 0.000 1.086 130 L CA 1.451 56.349 54.840 0.097 0.000 0.760 130 L CB -0.627 41.522 42.059 0.150 0.000 0.910 130 L HN 0.377 nan 8.230 nan 0.000 0.437 131 L N -0.699 120.510 121.223 -0.025 0.000 2.056 131 L HA -0.154 4.184 4.340 -0.004 0.000 0.207 131 L C 2.038 178.910 176.870 0.004 0.000 1.078 131 L CA 1.765 56.598 54.840 -0.011 0.000 0.749 131 L CB -0.925 41.112 42.059 -0.037 0.000 0.901 131 L HN 0.264 nan 8.230 nan 0.000 0.433 132 D N -0.035 120.358 120.400 -0.012 0.000 2.087 132 D HA -0.222 4.415 4.640 -0.004 0.000 0.192 132 D C 2.334 178.647 176.300 0.022 0.000 0.993 132 D CA 2.144 56.147 54.000 0.006 0.000 0.828 132 D CB -0.271 40.527 40.800 -0.003 0.000 0.968 132 D HN 0.420 nan 8.370 nan 0.000 0.448 133 I N 1.211 121.798 120.570 0.029 0.000 2.118 133 I HA -0.296 3.872 4.170 -0.004 0.000 0.241 133 I C 2.212 178.356 176.117 0.044 0.000 1.070 133 I CA 0.999 62.323 61.300 0.040 0.000 1.327 133 I CB -0.342 37.686 38.000 0.048 0.000 1.034 133 I HN 0.028 nan 8.210 nan 0.000 0.405 134 N N 0.611 119.339 118.700 0.047 0.000 2.120 134 N HA -0.233 4.505 4.740 -0.004 0.000 0.188 134 N C 1.533 177.073 175.510 0.049 0.000 1.024 134 N CA 1.830 54.912 53.050 0.053 0.000 0.852 134 N CB -0.390 38.129 38.487 0.053 0.000 1.003 134 N HN 0.388 nan 8.380 nan 0.000 0.424 135 D N 0.458 120.883 120.400 0.041 0.000 2.221 135 D HA -0.103 4.535 4.640 -0.004 0.000 0.204 135 D C 1.881 178.205 176.300 0.039 0.000 0.982 135 D CA 1.265 55.289 54.000 0.040 0.000 0.857 135 D CB -0.057 40.764 40.800 0.035 0.000 0.934 135 D HN 0.226 nan 8.370 nan 0.000 0.475 136 S N -1.728 113.994 115.700 0.036 0.000 2.522 136 S HA 0.185 4.653 4.470 -0.004 0.000 0.227 136 S C 1.798 176.420 174.600 0.036 0.000 0.986 136 S CA 0.827 59.045 58.200 0.031 0.000 0.929 136 S CB 0.183 63.398 63.200 0.025 0.000 0.769 136 S HN 0.483 nan 8.310 nan 0.000 0.529 137 G N 0.047 108.876 108.800 0.048 0.000 2.184 137 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.206 137 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.206 137 G C -0.311 174.623 174.900 0.057 0.000 0.995 137 G CA -0.022 45.111 45.100 0.056 0.000 0.651 137 G HN 0.685 nan 8.290 nan 0.000 0.511 138 L N 2.476 123.732 121.223 0.054 0.000 2.257 138 L HA 0.730 5.068 4.340 -0.004 0.000 0.290 138 L C -2.096 174.814 176.870 0.068 0.000 1.044 138 L CA -2.531 52.344 54.840 0.057 0.000 0.810 138 L CB 0.868 42.960 42.059 0.055 0.000 1.193 138 L HN -0.103 nan 8.230 nan 0.000 0.425 139 P HA 0.382 nan 4.420 nan 0.000 0.272 139 P C -1.397 175.956 177.300 0.089 0.000 1.230 139 P CA -0.331 62.821 63.100 0.087 0.000 0.788 139 P CB 0.915 32.670 31.700 0.091 0.000 0.949 140 A N 1.065 123.948 122.820 0.105 0.000 2.380 140 A HA 0.831 5.149 4.320 -0.004 0.000 0.315 140 A C -1.102 176.579 177.584 0.163 0.000 1.101 140 A CA -0.613 51.486 52.037 0.105 0.000 0.771 140 A CB 1.436 20.482 19.000 0.077 0.000 1.287 140 A HN 0.512 nan 8.150 nan 0.000 0.436 141 A N 0.168 123.097 122.820 0.182 0.000 2.435 141 A HA 0.954 5.271 4.320 -0.004 0.000 0.304 141 A C -0.079 177.593 177.584 0.147 0.000 1.064 141 A CA -0.061 52.171 52.037 0.325 0.000 0.727 141 A CB 1.723 21.020 19.000 0.495 0.000 1.284 141 A HN 2.284 nan 8.150 nan 0.000 0.415 142 G N -0.162 108.580 108.800 -0.095 0.000 2.677 142 G HA2 0.530 4.488 3.960 -0.004 0.000 0.291 142 G HA3 0.530 4.488 3.960 -0.004 0.000 0.291 142 G C -1.478 172.874 174.900 -0.912 0.000 1.435 142 G CA -0.499 44.146 45.100 -0.758 0.000 0.826 142 G HN 0.817 nan 8.290 nan 0.000 0.491 143 E N 0.127 119.582 120.200 -1.242 0.000 2.200 143 E HA 0.414 4.762 4.350 -0.004 0.000 0.283 143 E C -0.958 175.392 176.600 -0.417 0.000 1.015 143 E CA -0.583 55.456 56.400 -0.602 0.000 0.819 143 E CB 0.578 30.055 29.700 -0.372 0.000 1.081 143 E HN 0.178 nan 8.360 nan 0.000 0.397 144 F N 5.651 125.445 119.950 -0.260 0.000 2.405 144 F HA 0.128 4.652 4.527 -0.004 0.000 0.358 144 F C 0.707 176.482 175.800 -0.042 0.000 1.151 144 F CA -0.368 57.543 58.000 -0.149 0.000 1.161 144 F CB 0.748 39.651 39.000 -0.161 0.000 1.245 144 F HN 0.547 nan 8.300 nan 0.000 0.545 145 L N 1.296 122.566 121.223 0.078 0.000 2.349 145 L HA 0.234 4.572 4.340 -0.004 0.000 0.200 145 L C 0.738 177.732 176.870 0.207 0.000 1.064 145 L CA 1.007 55.933 54.840 0.144 0.000 0.821 145 L CB -0.156 41.915 42.059 0.021 0.000 1.027 145 L HN 0.363 nan 8.230 nan 0.000 0.476 146 D N -0.321 120.124 120.400 0.074 0.000 2.304 146 D HA 0.058 4.696 4.640 -0.004 0.000 0.247 146 D C 0.873 177.188 176.300 0.024 0.000 1.089 146 D CA -0.272 53.750 54.000 0.038 0.000 0.910 146 D CB 1.393 42.191 40.800 -0.003 0.000 1.199 146 D HN 0.107 nan 8.370 nan 0.000 0.426 147 M N 3.150 122.743 119.600 -0.012 0.000 2.514 147 M HA 0.056 4.534 4.480 -0.004 0.000 0.258 147 M C 1.652 177.981 176.300 0.047 0.000 1.119 147 M CA 0.493 55.780 55.300 -0.021 0.000 1.111 147 M CB -0.164 32.404 32.600 -0.053 0.000 1.390 147 M HN 0.485 nan 8.290 nan 0.000 0.475 148 I N -0.377 120.231 120.570 0.063 0.000 3.339 148 I HA -0.098 4.070 4.170 -0.004 0.000 0.285 148 I C 2.306 178.546 176.117 0.204 0.000 1.201 148 I CA 0.875 62.246 61.300 0.119 0.000 1.434 148 I CB -0.230 37.835 38.000 0.107 0.000 1.152 148 I HN 0.262 nan 8.210 nan 0.000 0.443 149 T N -0.677 113.949 114.554 0.120 0.000 2.788 149 T HA -0.045 4.303 4.350 -0.004 0.000 0.268 149 T C -0.452 174.381 174.700 0.221 0.000 1.044 149 T CA 0.842 63.012 62.100 0.117 0.000 1.139 149 T CB -1.822 67.015 68.868 -0.052 0.000 0.867 149 T HN 0.108 nan 8.240 nan 0.000 0.454 150 P HA -0.153 nan 4.420 nan 0.000 0.218 150 P C 1.900 179.300 177.300 0.167 0.000 1.154 150 P CA 1.255 64.489 63.100 0.222 0.000 0.872 150 P CB -0.208 31.669 31.700 0.294 0.000 0.790 151 Q N -1.961 117.903 119.800 0.106 0.000 2.234 151 Q HA -0.180 4.158 4.340 -0.004 0.000 0.206 151 Q C 1.837 177.752 176.000 -0.143 0.000 0.980 151 Q CA 1.572 57.330 55.803 -0.076 0.000 0.869 151 Q CB -0.657 27.936 28.738 -0.241 0.000 0.912 151 Q HN 0.496 nan 8.270 nan 0.000 0.436 152 Y N -1.410 118.865 120.300 -0.041 0.000 2.490 152 Y HA -0.026 4.522 4.550 -0.004 0.000 0.285 152 Y C 1.607 177.479 175.900 -0.046 0.000 1.117 152 Y CA 0.418 58.486 58.100 -0.053 0.000 1.262 152 Y CB 0.402 38.822 38.460 -0.068 0.000 1.043 152 Y HN 0.002 nan 8.280 nan 0.000 0.553 153 L N -1.944 119.356 121.223 0.127 0.000 2.902 153 L HA 0.376 4.713 4.340 -0.004 0.000 0.254 153 L C 2.234 179.151 176.870 0.078 0.000 1.115 153 L CA 0.622 55.501 54.840 0.065 0.000 0.947 153 L CB -1.070 40.998 42.059 0.016 0.000 1.369 153 L HN -0.019 nan 8.230 nan 0.000 0.538 154 A N 1.171 124.066 122.820 0.124 0.000 1.971 154 A HA -0.301 4.016 4.320 -0.004 0.000 0.222 154 A C 1.933 179.588 177.584 0.118 0.000 1.182 154 A CA 2.317 54.468 52.037 0.191 0.000 0.649 154 A CB -0.855 18.269 19.000 0.208 0.000 0.818 154 A HN 0.632 nan 8.150 nan 0.000 0.458 155 D N -0.072 120.367 120.400 0.065 0.000 2.309 155 D HA -0.121 4.517 4.640 -0.004 0.000 0.212 155 D C 1.283 177.614 176.300 0.051 0.000 0.968 155 D CA 0.982 55.007 54.000 0.041 0.000 0.882 155 D CB -0.418 40.390 40.800 0.013 0.000 0.918 155 D HN 0.524 nan 8.370 nan 0.000 0.503 156 L N -0.619 120.643 121.223 0.065 0.000 2.769 156 L HA 0.221 4.559 4.340 -0.004 0.000 0.240 156 L C 0.408 177.332 176.870 0.090 0.000 1.163 156 L CA -0.245 54.635 54.840 0.068 0.000 0.962 156 L CB 0.117 42.212 42.059 0.060 0.000 1.258 156 L HN -0.123 nan 8.230 nan 0.000 0.513 157 M N -0.840 118.829 119.600 0.114 0.000 2.268 157 M HA 0.279 4.757 4.480 -0.004 0.000 0.344 157 M C 0.761 177.160 176.300 0.165 0.000 1.106 157 M CA 0.082 55.472 55.300 0.150 0.000 1.010 157 M CB 1.632 34.358 32.600 0.210 0.000 1.649 157 M HN -0.174 nan 8.290 nan 0.000 0.443 158 S N 1.576 117.391 115.700 0.192 0.000 2.502 158 S HA 0.137 4.605 4.470 -0.004 0.000 0.215 158 S C -0.419 174.372 174.600 0.318 0.000 1.009 158 S CA -0.060 58.265 58.200 0.208 0.000 0.908 158 S CB 0.455 63.764 63.200 0.182 0.000 0.801 158 S HN 0.731 nan 8.310 nan 0.000 0.505 159 W N -0.290 121.075 121.300 0.109 0.000 3.419 159 W HA 0.555 5.214 4.660 -0.002 0.000 0.298 159 W C -0.981 175.632 176.519 0.157 0.000 1.260 159 W CA -0.591 56.821 57.345 0.113 0.000 1.199 159 W CB 0.611 30.137 29.460 0.110 0.000 1.349 159 W HN -0.016 nan 8.180 nan 0.000 0.557 160 G N 1.622 110.016 108.800 -0.676 0.000 2.619 160 G HA2 0.819 4.777 3.960 -0.004 0.000 0.296 160 G HA3 0.819 4.777 3.960 -0.004 0.000 0.296 160 G C -1.872 172.270 174.900 -1.263 0.000 1.334 160 G CA -0.446 44.353 45.100 -0.502 0.000 0.934 160 G HN 0.983 nan 8.290 nan 0.000 0.476 161 A N 0.695 123.108 122.820 -0.679 0.000 2.355 161 A HA 0.777 5.094 4.320 -0.004 0.000 0.324 161 A C -0.802 176.590 177.584 -0.321 0.000 1.117 161 A CA -0.609 51.099 52.037 -0.548 0.000 0.785 161 A CB 1.191 20.134 19.000 -0.095 0.000 1.254 161 A HN 0.524 nan 8.150 nan 0.000 0.453 162 I N 2.372 122.722 120.570 -0.368 0.000 2.362 162 I HA 0.326 4.494 4.170 -0.004 0.000 0.289 162 I C 1.111 177.162 176.117 -0.110 0.000 0.994 162 I CA -0.218 60.937 61.300 -0.242 0.000 1.158 162 I CB 0.606 38.407 38.000 -0.333 0.000 1.315 162 I HN 0.804 nan 8.210 nan 0.000 0.451 163 G N 4.001 112.747 108.800 -0.090 0.000 2.559 163 G HA2 0.249 4.207 3.960 -0.004 0.000 0.235 163 G HA3 0.249 4.207 3.960 -0.004 0.000 0.235 163 G C 1.032 175.902 174.900 -0.050 0.000 1.266 163 G CA 0.212 45.275 45.100 -0.062 0.000 0.847 163 G HN 0.815 nan 8.290 nan 0.000 0.583 164 A N 1.501 124.298 122.820 -0.038 0.000 2.032 164 A HA -0.126 4.191 4.320 -0.004 0.000 0.221 164 A C 2.368 179.933 177.584 -0.031 0.000 1.165 164 A CA 1.515 53.541 52.037 -0.019 0.000 0.645 164 A CB -0.202 18.785 19.000 -0.022 0.000 0.807 164 A HN 0.691 nan 8.150 nan 0.000 0.453 165 R N -0.955 119.510 120.500 -0.058 0.000 2.299 165 R HA 0.017 4.355 4.340 -0.004 0.000 0.197 165 R C 1.055 177.289 176.300 -0.109 0.000 0.971 165 R CA 1.272 57.333 56.100 -0.066 0.000 1.030 165 R CB 0.005 30.269 30.300 -0.061 0.000 0.932 165 R HN 0.672 nan 8.270 nan 0.000 0.477 166 T N -5.117 109.340 114.554 -0.161 0.000 3.058 166 T HA 0.117 4.464 4.350 -0.004 0.000 0.278 166 T C 1.390 176.023 174.700 -0.112 0.000 0.974 166 T CA -0.243 61.692 62.100 -0.275 0.000 0.893 166 T CB 0.654 69.053 68.868 -0.781 0.000 1.138 166 T HN -0.175 nan 8.240 nan 0.000 0.529 167 T N 2.351 116.903 114.554 -0.003 0.000 2.833 167 T HA -0.051 4.297 4.350 -0.004 0.000 0.269 167 T C 1.575 176.284 174.700 0.014 0.000 1.054 167 T CA 1.459 63.633 62.100 0.123 0.000 1.135 167 T CB -0.181 68.769 68.868 0.137 0.000 0.869 167 T HN 0.550 nan 8.240 nan 0.000 0.466 168 E N 0.835 121.024 120.200 -0.019 0.000 2.435 168 E HA 0.056 4.404 4.350 -0.004 0.000 0.195 168 E C 0.638 177.223 176.600 -0.024 0.000 1.029 168 E CA -0.196 56.181 56.400 -0.038 0.000 0.865 168 E CB 0.180 29.862 29.700 -0.031 0.000 0.833 168 E HN 0.239 nan 8.360 nan 0.000 0.510 169 S N 0.533 116.235 115.700 0.004 0.000 2.505 169 S HA -0.024 4.444 4.470 -0.004 0.000 0.276 169 S C 0.865 175.483 174.600 0.030 0.000 1.274 169 S CA -0.286 57.938 58.200 0.041 0.000 1.053 169 S CB 1.405 64.679 63.200 0.124 0.000 0.919 169 S HN 0.333 nan 8.310 nan 0.000 0.490 170 Q N 4.102 123.891 119.800 -0.019 0.000 2.124 170 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 170 Q C 1.884 177.787 176.000 -0.162 0.000 0.977 170 Q CA 2.033 57.787 55.803 -0.082 0.000 0.850 170 Q CB -0.226 28.474 28.738 -0.062 0.000 0.901 170 Q HN 0.861 nan 8.270 nan 0.000 0.429 171 V N -0.867 118.970 119.914 -0.128 0.000 2.490 171 V HA -0.230 3.888 4.120 -0.004 0.000 0.250 171 V C 1.296 177.155 176.094 -0.391 0.000 1.061 171 V CA 2.213 64.350 62.300 -0.272 0.000 1.064 171 V CB -0.503 31.196 31.823 -0.207 0.000 0.670 171 V HN 0.446 nan 8.190 nan 0.000 0.461 172 H N 0.120 119.098 119.070 -0.155 0.000 2.482 172 H HA 0.227 4.781 4.556 -0.004 0.000 0.286 172 H C 2.460 177.725 175.328 -0.105 0.000 1.017 172 H CA 1.420 57.400 56.048 -0.114 0.000 1.322 172 H CB -0.008 29.735 29.762 -0.032 0.000 1.426 172 H HN 0.374 nan 8.280 nan 0.000 0.546 173 R N 0.436 120.917 120.500 -0.032 0.000 2.090 173 R HA -0.065 4.273 4.340 -0.004 0.000 0.228 173 R C 1.824 177.929 176.300 -0.325 0.000 1.110 173 R CA 1.187 57.248 56.100 -0.065 0.000 0.973 173 R CB 0.075 30.285 30.300 -0.149 0.000 0.869 173 R HN 0.472 nan 8.270 nan 0.000 0.440 174 E N 0.672 120.513 120.200 -0.599 0.000 2.051 174 E HA -0.209 4.138 4.350 -0.004 0.000 0.192 174 E C 1.912 178.120 176.600 -0.654 0.000 0.991 174 E CA 1.022 56.853 56.400 -0.948 0.000 0.799 174 E CB -0.137 28.649 29.700 -1.522 0.000 0.748 174 E HN 0.090 nan 8.360 nan 0.000 0.449 175 L N 1.280 122.170 121.223 -0.554 0.000 2.013 175 L HA -0.211 4.127 4.340 -0.004 0.000 0.212 175 L C 2.261 179.005 176.870 -0.210 0.000 1.073 175 L CA 2.250 56.922 54.840 -0.280 0.000 0.753 175 L CB -0.680 41.215 42.059 -0.274 0.000 0.890 175 L HN 0.070 nan 8.230 nan 0.000 0.432 176 A N -0.922 121.763 122.820 -0.224 0.000 1.940 176 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 176 A C 2.469 179.989 177.584 -0.107 0.000 1.176 176 A CA 2.037 53.941 52.037 -0.222 0.000 0.631 176 A CB -1.224 17.705 19.000 -0.118 0.000 0.814 176 A HN 0.708 nan 8.150 nan 0.000 0.446 177 S N -1.038 114.640 115.700 -0.036 0.000 2.469 177 S HA 0.118 4.586 4.470 -0.004 0.000 0.238 177 S C 1.433 176.080 174.600 0.079 0.000 0.998 177 S CA 1.316 59.557 58.200 0.069 0.000 0.957 177 S CB -0.394 62.915 63.200 0.182 0.000 0.764 177 S HN 0.785 nan 8.310 nan 0.000 0.514 178 G N 0.265 109.096 108.800 0.050 0.000 3.441 178 G HA2 0.444 4.402 3.960 -0.004 0.000 0.263 178 G HA3 0.444 4.402 3.960 -0.004 0.000 0.263 178 G C 0.036 174.915 174.900 -0.035 0.000 1.014 178 G CA -0.516 44.614 45.100 0.049 0.000 0.833 178 G HN 0.418 nan 8.290 nan 0.000 0.514 179 L N 1.057 122.206 121.223 -0.123 0.000 2.371 179 L HA 0.220 4.557 4.340 -0.004 0.000 0.272 179 L C 1.299 178.094 176.870 -0.125 0.000 1.124 179 L CA -0.415 54.305 54.840 -0.199 0.000 0.816 179 L CB 1.670 43.463 42.059 -0.443 0.000 1.129 179 L HN -0.004 nan 8.230 nan 0.000 0.448 180 S N 0.290 115.938 115.700 -0.086 0.000 2.603 180 S HA 0.013 4.481 4.470 -0.004 0.000 0.220 180 S C 0.253 174.833 174.600 -0.033 0.000 0.967 180 S CA -0.312 57.861 58.200 -0.046 0.000 0.920 180 S CB -0.366 62.820 63.200 -0.023 0.000 0.773 180 S HN 0.774 nan 8.310 nan 0.000 0.529 181 C N 0.082 119.347 119.300 -0.059 0.000 2.595 181 C HA 0.788 5.246 4.460 -0.004 0.000 0.338 181 C C -3.095 171.862 174.990 -0.056 0.000 1.219 181 C CA -3.068 55.941 59.018 -0.014 0.000 1.811 181 C CB 0.833 28.594 27.740 0.034 0.000 2.313 181 C HN 0.033 nan 8.230 nan 0.000 0.499 182 P HA 0.394 nan 4.420 nan 0.000 0.270 182 P C -0.868 176.286 177.300 -0.243 0.000 1.223 182 P CA -0.021 63.109 63.100 0.049 0.000 0.785 182 P CB 0.514 32.393 31.700 0.298 0.000 0.923 183 V N 1.419 121.147 119.914 -0.310 0.000 2.709 183 V HA 0.678 4.796 4.120 -0.004 0.000 0.308 183 V C 0.392 176.049 176.094 -0.727 0.000 1.062 183 V CA -0.545 61.334 62.300 -0.702 0.000 0.901 183 V CB 2.184 33.583 31.823 -0.708 0.000 1.003 183 V HN 0.701 nan 8.190 nan 0.000 0.425 184 G N 2.396 110.620 108.800 -0.959 0.000 2.379 184 G HA2 0.682 4.640 3.960 -0.004 0.000 0.327 184 G HA3 0.682 4.640 3.960 -0.004 0.000 0.327 184 G C -1.337 173.228 174.900 -0.558 0.000 1.145 184 G CA -0.318 44.339 45.100 -0.738 0.000 0.905 184 G HN 0.404 nan 8.290 nan 0.000 0.466 185 F N 1.674 121.486 119.950 -0.229 0.000 2.411 185 F HA 0.379 4.904 4.527 -0.004 0.000 0.352 185 F C 0.953 176.735 175.800 -0.030 0.000 1.123 185 F CA -0.713 57.219 58.000 -0.114 0.000 1.044 185 F CB 2.013 40.956 39.000 -0.096 0.000 1.135 185 F HN 0.121 nan 8.300 nan 0.000 0.461 186 K N 3.601 124.094 120.400 0.155 0.000 2.237 186 K HA 0.143 4.460 4.320 -0.004 0.000 0.270 186 K C 0.220 176.886 176.600 0.110 0.000 1.015 186 K CA -0.596 55.764 56.287 0.122 0.000 0.949 186 K CB 0.650 33.189 32.500 0.065 0.000 0.976 186 K HN 0.721 nan 8.250 nan 0.000 0.472 187 N N 0.114 118.869 118.700 0.093 0.000 2.399 187 N HA 0.017 4.755 4.740 -0.004 0.000 0.250 187 N C 0.314 175.850 175.510 0.043 0.000 1.272 187 N CA -0.559 52.531 53.050 0.066 0.000 0.928 187 N CB 0.374 38.901 38.487 0.067 0.000 1.158 187 N HN 0.518 nan 8.380 nan 0.000 0.463 188 G N -0.677 108.140 108.800 0.029 0.000 2.647 188 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.234 188 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.234 188 G C 1.346 176.256 174.900 0.017 0.000 1.252 188 G CA 0.183 45.293 45.100 0.016 0.000 0.846 188 G HN 0.758 nan 8.290 nan 0.000 0.589 189 T N -1.475 113.085 114.554 0.009 0.000 2.881 189 T HA -0.180 4.168 4.350 -0.004 0.000 0.270 189 T C 1.563 176.275 174.700 0.020 0.000 1.068 189 T CA 1.754 63.862 62.100 0.013 0.000 1.131 189 T CB -0.121 68.752 68.868 0.009 0.000 0.871 189 T HN 0.649 nan 8.240 nan 0.000 0.479 190 D N 1.004 121.414 120.400 0.018 0.000 2.349 190 D HA 0.166 4.804 4.640 -0.004 0.000 0.224 190 D C 1.673 177.987 176.300 0.023 0.000 1.029 190 D CA 0.754 54.766 54.000 0.019 0.000 0.879 190 D CB -0.488 40.322 40.800 0.015 0.000 0.906 190 D HN 0.649 nan 8.370 nan 0.000 0.528 191 G N 0.100 108.916 108.800 0.026 0.000 2.179 191 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.220 191 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.220 191 G C 0.363 175.284 174.900 0.035 0.000 0.990 191 G CA 0.099 45.217 45.100 0.030 0.000 0.646 191 G HN 0.379 nan 8.290 nan 0.000 0.517 192 T N 2.421 116.992 114.554 0.028 0.000 2.829 192 T HA 0.318 4.665 4.350 -0.004 0.000 0.293 192 T C 1.902 176.618 174.700 0.028 0.000 0.970 192 T CA 0.179 62.294 62.100 0.025 0.000 1.168 192 T CB 0.808 69.684 68.868 0.013 0.000 0.911 192 T HN 0.164 nan 8.240 nan 0.000 0.535 193 I N 3.248 123.838 120.570 0.032 0.000 2.400 193 I HA -0.003 4.165 4.170 -0.004 0.000 0.248 193 I C 2.363 178.489 176.117 0.015 0.000 1.109 193 I CA 1.098 62.419 61.300 0.036 0.000 1.425 193 I CB -0.876 37.153 38.000 0.047 0.000 1.094 193 I HN 0.664 nan 8.210 nan 0.000 0.425 194 K N 1.609 122.012 120.400 0.006 0.000 2.113 194 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 194 K C 2.078 178.658 176.600 -0.033 0.000 1.047 194 K CA 2.065 58.346 56.287 -0.011 0.000 0.928 194 K CB 0.010 32.504 32.500 -0.009 0.000 0.716 194 K HN 0.311 nan 8.250 nan 0.000 0.446 195 V N -1.845 118.051 119.914 -0.031 0.000 2.490 195 V HA -0.113 4.005 4.120 -0.004 0.000 0.250 195 V C 2.201 178.234 176.094 -0.102 0.000 1.061 195 V CA 1.705 63.971 62.300 -0.057 0.000 1.064 195 V CB -0.987 30.814 31.823 -0.036 0.000 0.670 195 V HN 0.331 nan 8.190 nan 0.000 0.461 196 A N 0.483 123.264 122.820 -0.066 0.000 1.930 196 A HA 0.120 4.438 4.320 -0.004 0.000 0.215 196 A C 2.197 179.694 177.584 -0.145 0.000 1.176 196 A CA 1.614 53.596 52.037 -0.091 0.000 0.632 196 A CB -0.526 18.494 19.000 0.033 0.000 0.819 196 A HN 0.540 nan 8.150 nan 0.000 0.445 197 I N -0.034 120.490 120.570 -0.077 0.000 2.202 197 I HA -0.215 3.952 4.170 -0.004 0.000 0.242 197 I C 1.742 177.791 176.117 -0.114 0.000 1.091 197 I CA 1.393 62.654 61.300 -0.065 0.000 1.368 197 I CB -0.445 37.542 38.000 -0.022 0.000 1.058 197 I HN 0.237 nan 8.210 nan 0.000 0.410 198 D N 1.174 121.502 120.400 -0.120 0.000 2.149 198 D HA -0.156 4.482 4.640 -0.004 0.000 0.198 198 D C 2.219 178.387 176.300 -0.220 0.000 0.990 198 D CA 1.535 55.458 54.000 -0.128 0.000 0.839 198 D CB -0.114 40.626 40.800 -0.100 0.000 0.948 198 D HN 0.352 nan 8.370 nan 0.000 0.460 199 A N 0.579 123.170 122.820 -0.382 0.000 1.930 199 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 199 A C 2.368 179.490 177.584 -0.770 0.000 1.175 199 A CA 0.735 52.337 52.037 -0.726 0.000 0.627 199 A CB -0.610 17.612 19.000 -1.296 0.000 0.815 199 A HN 0.180 nan 8.150 nan 0.000 0.443 200 I N 0.036 120.278 120.570 -0.546 0.000 2.179 200 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 200 I C 2.176 178.239 176.117 -0.089 0.000 1.088 200 I CA 1.155 62.330 61.300 -0.209 0.000 1.357 200 I CB -0.402 37.571 38.000 -0.045 0.000 1.051 200 I HN 0.292 nan 8.210 nan 0.000 0.409 201 N N 0.992 119.637 118.700 -0.091 0.000 2.166 201 N HA -0.126 4.612 4.740 -0.004 0.000 0.186 201 N C 1.871 177.374 175.510 -0.013 0.000 1.019 201 N CA 1.627 54.657 53.050 -0.035 0.000 0.856 201 N CB -0.295 38.170 38.487 -0.036 0.000 0.993 201 N HN 0.363 nan 8.380 nan 0.000 0.426 202 A N 0.778 123.571 122.820 -0.045 0.000 1.898 202 A HA 0.095 4.413 4.320 -0.004 0.000 0.216 202 A C 2.264 179.941 177.584 0.156 0.000 1.181 202 A CA 1.709 53.776 52.037 0.051 0.000 0.620 202 A CB -0.676 18.309 19.000 -0.024 0.000 0.819 202 A HN 0.298 nan 8.150 nan 0.000 0.442 203 A N -0.668 122.177 122.820 0.041 0.000 2.066 203 A HA 0.235 4.552 4.320 -0.004 0.000 0.218 203 A C 2.155 179.825 177.584 0.142 0.000 1.157 203 A CA 1.466 53.573 52.037 0.117 0.000 0.670 203 A CB -0.928 18.207 19.000 0.225 0.000 0.804 203 A HN 0.685 nan 8.150 nan 0.000 0.453 204 G N -0.836 108.027 108.800 0.106 0.000 2.650 204 G HA2 0.357 4.315 3.960 -0.004 0.000 0.214 204 G HA3 0.357 4.315 3.960 -0.004 0.000 0.214 204 G C 0.677 175.624 174.900 0.078 0.000 1.136 204 G CA 0.726 45.879 45.100 0.088 0.000 0.789 204 G HN 0.767 nan 8.290 nan 0.000 0.536 205 A N 0.175 123.047 122.820 0.087 0.000 2.264 205 A HA 0.756 5.074 4.320 -0.004 0.000 0.304 205 A C -2.594 174.988 177.584 -0.003 0.000 1.100 205 A CA -1.444 50.595 52.037 0.002 0.000 0.839 205 A CB 1.006 19.953 19.000 -0.088 0.000 1.121 205 A HN 0.079 nan 8.150 nan 0.000 0.496 206 P HA 0.341 nan 4.420 nan 0.000 0.275 206 P C -0.756 176.439 177.300 -0.176 0.000 1.228 206 P CA 0.300 63.383 63.100 -0.029 0.000 0.786 206 P CB 0.527 32.208 31.700 -0.033 0.000 0.927 207 H N -0.116 119.026 119.070 0.120 0.000 2.928 207 H HA 0.429 4.983 4.556 -0.004 0.000 0.371 207 H C -0.960 174.480 175.328 0.186 0.000 1.186 207 H CA -0.487 55.678 56.048 0.195 0.000 1.134 207 H CB 2.071 32.017 29.762 0.306 0.000 1.824 207 H HN 0.405 nan 8.280 nan 0.000 0.554 208 C N 4.547 124.038 119.300 0.317 0.000 2.396 208 C HA 0.734 5.192 4.460 -0.004 0.000 0.321 208 C C -1.254 173.880 174.990 0.241 0.000 1.233 208 C CA -0.434 58.648 59.018 0.107 0.000 1.440 208 C CB -1.474 26.293 27.740 0.045 0.000 2.110 208 C HN 0.695 nan 8.230 nan 0.000 0.473 209 F N 3.514 123.487 119.950 0.039 0.000 2.817 209 F HA 0.680 5.205 4.527 -0.004 0.000 0.317 209 F C -1.817 173.989 175.800 0.011 0.000 1.168 209 F CA -1.463 56.551 58.000 0.023 0.000 0.911 209 F CB 0.500 39.508 39.000 0.012 0.000 1.337 209 F HN 0.376 nan 8.300 nan 0.000 0.464 210 L N 2.004 123.355 121.223 0.213 0.000 2.350 210 L HA 0.719 5.057 4.340 -0.004 0.000 0.275 210 L C 0.196 177.173 176.870 0.179 0.000 1.099 210 L CA -0.456 54.446 54.840 0.103 0.000 0.808 210 L CB 1.266 43.380 42.059 0.092 0.000 1.149 210 L HN 0.853 nan 8.230 nan 0.000 0.442 211 S N 1.358 117.102 115.700 0.074 0.000 2.643 211 S HA 0.637 5.105 4.470 -0.004 0.000 0.270 211 S C -1.350 173.285 174.600 0.059 0.000 1.166 211 S CA -0.539 57.723 58.200 0.103 0.000 0.815 211 S CB 1.930 65.193 63.200 0.105 0.000 1.139 211 S HN 0.205 nan 8.310 nan 0.000 0.472 212 V N 2.939 122.889 119.914 0.060 0.000 2.435 212 V HA 0.549 4.667 4.120 -0.004 0.000 0.290 212 V C 0.876 176.979 176.094 0.014 0.000 1.030 212 V CA -0.290 62.041 62.300 0.052 0.000 0.881 212 V CB 1.177 33.037 31.823 0.061 0.000 0.983 212 V HN 1.052 nan 8.190 nan 0.000 0.445 213 T N 1.702 116.270 114.554 0.024 0.000 2.770 213 T HA 0.401 4.748 4.350 -0.004 0.000 0.281 213 T C 1.456 176.070 174.700 -0.143 0.000 0.981 213 T CA 0.147 62.242 62.100 -0.008 0.000 0.955 213 T CB 0.910 69.854 68.868 0.126 0.000 1.060 213 T HN 0.781 nan 8.240 nan 0.000 0.531 214 K N -0.664 119.573 120.400 -0.272 0.000 2.281 214 K HA -0.046 4.271 4.320 -0.004 0.000 0.203 214 K C 1.573 177.763 176.600 -0.683 0.000 1.046 214 K CA 1.572 57.533 56.287 -0.543 0.000 0.938 214 K CB -1.376 30.723 32.500 -0.670 0.000 0.737 214 K HN 0.891 nan 8.250 nan 0.000 0.458 215 W N -0.679 120.434 121.300 -0.311 0.000 3.256 215 W HA 0.356 5.014 4.660 -0.003 0.000 0.269 215 W C 1.483 177.682 176.519 -0.535 0.000 1.310 215 W CA 0.261 57.328 57.345 -0.463 0.000 1.673 215 W CB 0.072 29.130 29.460 -0.671 0.000 1.115 215 W HN 0.472 nan 8.180 nan 0.000 0.686 216 G N 0.372 109.061 108.800 -0.184 0.000 2.137 216 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.237 216 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.237 216 G C -0.187 174.786 174.900 0.121 0.000 1.002 216 G CA -0.077 45.001 45.100 -0.036 0.000 0.702 216 G HN 0.519 nan 8.290 nan 0.000 0.515 217 H N 0.194 119.330 119.070 0.110 0.000 2.529 217 H HA 0.617 5.171 4.556 -0.004 0.000 0.348 217 H C 0.624 175.987 175.328 0.059 0.000 1.152 217 H CA -0.446 55.649 56.048 0.079 0.000 1.202 217 H CB 1.546 31.353 29.762 0.076 0.000 1.562 217 H HN 0.342 nan 8.280 nan 0.000 0.515 218 S N 1.439 117.238 115.700 0.165 0.000 2.592 218 S HA 0.734 5.202 4.470 -0.004 0.000 0.271 218 S C 0.008 174.655 174.600 0.079 0.000 1.326 218 S CA -0.515 57.742 58.200 0.096 0.000 1.024 218 S CB 1.545 64.785 63.200 0.067 0.000 0.921 218 S HN 0.828 nan 8.310 nan 0.000 0.527 219 A N 1.274 124.121 122.820 0.045 0.000 2.564 219 A HA 0.674 4.992 4.320 -0.004 0.000 0.291 219 A C -1.169 176.401 177.584 -0.024 0.000 1.102 219 A CA -1.007 51.041 52.037 0.018 0.000 0.660 219 A CB 0.574 19.593 19.000 0.031 0.000 1.283 219 A HN 0.799 nan 8.150 nan 0.000 0.430 220 I N 0.737 121.280 120.570 -0.045 0.000 2.365 220 I HA 0.500 4.668 4.170 -0.004 0.000 0.291 220 I C -0.608 175.420 176.117 -0.148 0.000 1.004 220 I CA -0.584 60.663 61.300 -0.088 0.000 1.311 220 I CB 1.529 39.495 38.000 -0.057 0.000 1.401 220 I HN 0.309 nan 8.210 nan 0.000 0.491 221 V N 5.742 125.482 119.914 -0.289 0.000 2.735 221 V HA 0.399 4.517 4.120 -0.004 0.000 0.310 221 V C -0.680 175.172 176.094 -0.403 0.000 1.061 221 V CA -0.747 61.335 62.300 -0.363 0.000 0.913 221 V CB 2.270 33.783 31.823 -0.516 0.000 1.005 221 V HN 0.705 nan 8.190 nan 0.000 0.428 222 N N 1.394 119.954 118.700 -0.234 0.000 2.314 222 N HA 0.687 5.425 4.740 -0.004 0.000 0.294 222 N C -0.495 174.964 175.510 -0.085 0.000 1.029 222 N CA -0.522 52.446 53.050 -0.137 0.000 0.845 222 N CB 2.083 40.528 38.487 -0.071 0.000 1.321 222 N HN 0.843 nan 8.380 nan 0.000 0.481 223 T N -2.307 112.248 114.554 0.002 0.000 2.950 223 T HA 0.403 4.751 4.350 -0.004 0.000 0.288 223 T C 1.008 175.747 174.700 0.065 0.000 1.035 223 T CA -0.669 61.469 62.100 0.062 0.000 1.028 223 T CB 1.439 70.419 68.868 0.187 0.000 1.109 223 T HN 0.379 nan 8.240 nan 0.000 0.514 224 S N -0.035 115.695 115.700 0.051 0.000 2.478 224 S HA 0.511 4.979 4.470 -0.004 0.000 0.222 224 S C 1.256 175.889 174.600 0.055 0.000 1.008 224 S CA 0.101 58.324 58.200 0.038 0.000 0.928 224 S CB -0.892 62.320 63.200 0.020 0.000 0.781 224 S HN 2.116 nan 8.310 nan 0.000 0.518 225 G N 1.062 109.914 108.800 0.087 0.000 2.674 225 G HA2 0.004 3.962 3.960 -0.004 0.000 0.686 225 G HA3 0.004 3.962 3.960 -0.004 0.000 0.686 225 G C -1.330 173.613 174.900 0.072 0.000 1.195 225 G CA -0.637 44.524 45.100 0.100 0.000 0.776 225 G HN 0.402 nan 8.290 nan 0.000 0.654 226 N N 0.595 119.342 118.700 0.077 0.000 2.479 226 N HA 0.533 5.271 4.740 -0.004 0.000 0.261 226 N C 1.258 176.816 175.510 0.080 0.000 0.979 226 N CA 0.364 53.448 53.050 0.057 0.000 0.930 226 N CB 1.312 39.815 38.487 0.028 0.000 1.172 226 N HN 1.049 nan 8.380 nan 0.000 0.499 227 G N 1.395 110.246 108.800 0.085 0.000 2.813 227 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.209 227 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.209 227 G C 0.132 175.117 174.900 0.141 0.000 1.150 227 G CA 0.072 45.236 45.100 0.107 0.000 0.785 227 G HN 0.520 nan 8.290 nan 0.000 0.535 228 D N 0.627 121.113 120.400 0.144 0.000 3.134 228 D HA 0.267 4.905 4.640 -0.004 0.000 0.248 228 D C -0.120 176.284 176.300 0.174 0.000 1.273 228 D CA -0.121 53.992 54.000 0.187 0.000 0.904 228 D CB 0.035 40.957 40.800 0.203 0.000 1.089 228 D HN 0.026 nan 8.370 nan 0.000 0.478 229 C N 0.561 119.966 119.300 0.174 0.000 2.493 229 C HA 0.733 5.191 4.460 -0.004 0.000 0.326 229 C C 0.072 175.206 174.990 0.241 0.000 1.200 229 C CA -0.741 58.375 59.018 0.163 0.000 1.739 229 C CB 0.737 28.620 27.740 0.239 0.000 2.300 229 C HN 0.621 nan 8.230 nan 0.000 0.500 230 H N -0.465 118.745 119.070 0.233 0.000 2.990 230 H HA 0.708 5.262 4.556 -0.003 0.000 0.343 230 H C -1.071 174.411 175.328 0.257 0.000 1.270 230 H CA -0.930 55.248 56.048 0.218 0.000 1.118 230 H CB 0.657 30.540 29.762 0.201 0.000 1.861 230 H HN 0.682 nan 8.280 nan 0.000 0.544 231 I N 1.283 122.047 120.570 0.323 0.000 2.662 231 I HA 0.397 4.565 4.170 -0.004 0.000 0.291 231 I C -0.839 175.498 176.117 0.367 0.000 1.046 231 I CA -0.879 60.580 61.300 0.265 0.000 1.361 231 I CB 0.422 38.540 38.000 0.196 0.000 1.429 231 I HN 0.581 nan 8.210 nan 0.000 0.558 232 I N 7.444 128.176 120.570 0.269 0.000 2.410 232 I HA 0.225 4.393 4.170 -0.004 0.000 0.286 232 I C -0.985 175.255 176.117 0.205 0.000 1.009 232 I CA -0.758 60.711 61.300 0.282 0.000 1.111 232 I CB 1.596 39.765 38.000 0.282 0.000 1.262 232 I HN 0.323 nan 8.210 nan 0.000 0.443 233 L N 7.181 128.522 121.223 0.198 0.000 2.283 233 L HA 0.284 4.622 4.340 -0.004 0.000 0.287 233 L C 0.809 177.780 176.870 0.167 0.000 1.073 233 L CA -0.063 54.874 54.840 0.161 0.000 0.822 233 L CB 0.578 42.730 42.059 0.156 0.000 1.186 233 L HN 0.742 nan 8.230 nan 0.000 0.436 234 R N 1.198 121.779 120.500 0.135 0.000 2.596 234 R HA 0.519 4.857 4.340 -0.004 0.000 0.369 234 R C 0.521 176.894 176.300 0.122 0.000 1.042 234 R CA -0.013 56.174 56.100 0.144 0.000 1.120 234 R CB 0.113 30.477 30.300 0.107 0.000 1.353 234 R HN 0.601 nan 8.270 nan 0.000 0.564 235 G N -1.145 107.706 108.800 0.084 0.000 2.829 235 G HA2 0.190 4.148 3.960 -0.004 0.000 0.628 235 G HA3 0.190 4.148 3.960 -0.004 0.000 0.628 235 G C -0.014 174.910 174.900 0.038 0.000 1.412 235 G CA -0.502 44.626 45.100 0.047 0.000 0.864 235 G HN 0.761 nan 8.290 nan 0.000 0.544 236 G N -1.811 107.003 108.800 0.023 0.000 3.111 236 G HA2 0.770 4.728 3.960 -0.004 0.000 0.158 236 G HA3 0.770 4.728 3.960 -0.004 0.000 0.158 236 G C 1.358 176.274 174.900 0.026 0.000 1.161 236 G CA 1.310 46.426 45.100 0.027 0.000 1.025 236 G HN 1.867 nan 8.290 nan 0.000 0.619 237 K N -0.137 120.278 120.400 0.024 0.000 2.218 237 K HA 0.092 4.409 4.320 -0.004 0.000 0.205 237 K C 0.957 177.570 176.600 0.020 0.000 1.046 237 K CA 2.428 58.728 56.287 0.023 0.000 0.933 237 K CB -0.938 31.575 32.500 0.022 0.000 0.728 237 K HN 0.906 nan 8.250 nan 0.000 0.454 238 E N -2.071 118.137 120.200 0.013 0.000 2.430 238 E HA 0.414 4.762 4.350 -0.004 0.000 0.279 238 E C -3.164 173.413 176.600 -0.038 0.000 1.003 238 E CA -2.575 53.825 56.400 0.001 0.000 0.801 238 E CB 1.347 31.050 29.700 0.006 0.000 1.313 238 E HN -0.093 nan 8.360 nan 0.000 0.459 239 P HA 0.008 nan 4.420 nan 0.000 0.266 239 P C -0.471 176.563 177.300 -0.443 0.000 1.193 239 P CA 0.171 63.203 63.100 -0.114 0.000 0.770 239 P CB 0.236 31.909 31.700 -0.044 0.000 0.836 240 N N 0.709 119.145 118.700 -0.440 0.000 2.536 240 N HA 0.018 4.756 4.740 -0.004 0.000 0.286 240 N C 0.010 175.291 175.510 -0.382 0.000 1.577 240 N CA -0.445 52.100 53.050 -0.842 0.000 0.883 240 N CB -0.810 37.442 38.487 -0.391 0.000 1.390 240 N HN 0.402 nan 8.380 nan 0.000 0.491 241 Y N -1.031 119.151 120.300 -0.198 0.000 2.497 241 Y HA 0.417 4.964 4.550 -0.004 0.000 0.265 241 Y C 0.774 176.681 175.900 0.012 0.000 1.111 241 Y CA -0.625 57.447 58.100 -0.048 0.000 1.288 241 Y CB -0.642 37.782 38.460 -0.059 0.000 1.082 241 Y HN 0.114 nan 8.280 nan 0.000 0.536 242 S N 0.981 116.468 115.700 -0.354 0.000 2.569 242 S HA 0.277 4.745 4.470 -0.004 0.000 0.274 242 S C 1.639 176.281 174.600 0.069 0.000 1.353 242 S CA -0.171 57.980 58.200 -0.082 0.000 1.023 242 S CB 1.217 64.367 63.200 -0.084 0.000 0.876 242 S HN 0.624 nan 8.310 nan 0.000 0.540 243 A N 1.678 124.528 122.820 0.050 0.000 1.978 243 A HA -0.123 4.195 4.320 -0.004 0.000 0.220 243 A C 2.202 179.798 177.584 0.019 0.000 1.170 243 A CA 1.829 53.892 52.037 0.043 0.000 0.636 243 A CB -0.835 18.181 19.000 0.027 0.000 0.810 243 A HN 0.958 nan 8.150 nan 0.000 0.448 244 K N -1.230 119.161 120.400 -0.015 0.000 2.025 244 K HA -0.201 4.117 4.320 -0.004 0.000 0.207 244 K C 1.896 178.424 176.600 -0.120 0.000 1.049 244 K CA 1.753 57.984 56.287 -0.093 0.000 0.933 244 K CB -0.269 32.127 32.500 -0.173 0.000 0.714 244 K HN 0.656 nan 8.250 nan 0.000 0.438 245 H N -0.416 118.625 119.070 -0.047 0.000 2.357 245 H HA -0.087 4.467 4.556 -0.004 0.000 0.301 245 H C 2.012 177.342 175.328 0.003 0.000 1.082 245 H CA 1.560 57.591 56.048 -0.029 0.000 1.342 245 H CB -0.076 29.658 29.762 -0.048 0.000 1.389 245 H HN -0.050 nan 8.280 nan 0.000 0.511 246 V N 0.818 120.814 119.914 0.137 0.000 2.332 246 V HA -0.320 3.798 4.120 -0.004 0.000 0.248 246 V C 2.580 178.713 176.094 0.065 0.000 1.055 246 V CA 1.776 64.137 62.300 0.101 0.000 1.038 246 V CB -1.043 30.835 31.823 0.092 0.000 0.651 246 V HN 0.609 nan 8.190 nan 0.000 0.450 247 A N -0.518 122.325 122.820 0.037 0.000 1.883 247 A HA -0.279 4.038 4.320 -0.004 0.000 0.217 247 A C 2.182 179.775 177.584 0.015 0.000 1.186 247 A CA 2.076 54.124 52.037 0.018 0.000 0.624 247 A CB -0.559 18.439 19.000 -0.002 0.000 0.822 247 A HN 0.618 nan 8.150 nan 0.000 0.444 248 E N -0.570 119.632 120.200 0.005 0.000 2.085 248 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 248 E C 1.973 178.591 176.600 0.030 0.000 0.994 248 E CA 1.407 57.810 56.400 0.004 0.000 0.801 248 E CB -0.242 29.448 29.700 -0.017 0.000 0.743 248 E HN 0.394 nan 8.360 nan 0.000 0.453 249 V N 1.428 121.375 119.914 0.055 0.000 2.427 249 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 249 V C 2.038 178.166 176.094 0.056 0.000 1.051 249 V CA 1.598 63.937 62.300 0.065 0.000 1.048 249 V CB -0.340 31.538 31.823 0.091 0.000 0.666 249 V HN 0.201 nan 8.190 nan 0.000 0.456 250 K N 0.284 120.715 120.400 0.051 0.000 2.057 250 K HA -0.163 4.155 4.320 -0.004 0.000 0.207 250 K C 2.430 179.050 176.600 0.033 0.000 1.049 250 K CA 1.708 58.022 56.287 0.045 0.000 0.931 250 K CB -0.316 32.208 32.500 0.040 0.000 0.714 250 K HN 0.642 nan 8.250 nan 0.000 0.440 251 E N 1.171 121.386 120.200 0.026 0.000 2.106 251 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 251 E C 2.156 178.767 176.600 0.019 0.000 0.984 251 E CA 1.324 57.735 56.400 0.018 0.000 0.806 251 E CB -1.281 28.425 29.700 0.010 0.000 0.750 251 E HN 0.499 nan 8.360 nan 0.000 0.458 252 G N 0.490 109.304 108.800 0.023 0.000 2.418 252 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.217 252 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.217 252 G C 1.866 176.781 174.900 0.024 0.000 1.158 252 G CA 1.054 46.167 45.100 0.022 0.000 0.771 252 G HN 0.444 nan 8.290 nan 0.000 0.545 253 L N 0.239 121.481 121.223 0.033 0.000 2.046 253 L HA -0.086 4.252 4.340 -0.004 0.000 0.208 253 L C 2.734 179.621 176.870 0.029 0.000 1.077 253 L CA 1.182 56.043 54.840 0.036 0.000 0.747 253 L CB -0.513 41.577 42.059 0.052 0.000 0.896 253 L HN 0.302 nan 8.230 nan 0.000 0.432 254 N N -0.038 118.678 118.700 0.026 0.000 2.084 254 N HA -0.231 4.507 4.740 -0.004 0.000 0.190 254 N C 2.158 177.677 175.510 0.016 0.000 1.030 254 N CA 1.516 54.579 53.050 0.021 0.000 0.849 254 N CB -0.237 38.262 38.487 0.019 0.000 1.012 254 N HN 0.303 nan 8.380 nan 0.000 0.423 255 K N 1.288 121.696 120.400 0.013 0.000 2.113 255 K HA 0.028 4.345 4.320 -0.004 0.000 0.208 255 K C 1.847 178.452 176.600 0.008 0.000 1.047 255 K CA 1.617 57.909 56.287 0.009 0.000 0.928 255 K CB -1.076 31.428 32.500 0.007 0.000 0.716 255 K HN 0.358 nan 8.250 nan 0.000 0.446 256 A N -0.491 122.335 122.820 0.009 0.000 2.259 256 A HA 0.470 4.788 4.320 -0.004 0.000 0.208 256 A C 1.861 179.450 177.584 0.009 0.000 1.201 256 A CA 0.930 52.971 52.037 0.006 0.000 0.824 256 A CB -0.903 18.099 19.000 0.003 0.000 0.838 256 A HN 1.664 nan 8.150 nan 0.000 0.485 257 G N -0.891 107.917 108.800 0.013 0.000 2.221 257 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.265 257 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.265 257 G C -0.092 174.821 174.900 0.022 0.000 1.041 257 G CA 0.672 45.781 45.100 0.016 0.000 0.807 257 G HN 0.493 nan 8.290 nan 0.000 0.502 258 L N -0.646 120.593 121.223 0.028 0.000 2.319 258 L HA 0.547 4.885 4.340 -0.004 0.000 0.267 258 L C -2.036 174.860 176.870 0.044 0.000 1.011 258 L CA -2.724 52.140 54.840 0.039 0.000 0.818 258 L CB 2.014 44.099 42.059 0.043 0.000 1.316 258 L HN -0.160 nan 8.230 nan 0.000 0.432 259 P HA 0.011 nan 4.420 nan 0.000 0.265 259 P C -0.826 176.509 177.300 0.058 0.000 1.193 259 P CA -0.162 62.968 63.100 0.051 0.000 0.765 259 P CB 0.577 32.311 31.700 0.057 0.000 0.823 260 A N 3.949 126.797 122.820 0.047 0.000 3.004 260 A HA 0.247 4.565 4.320 -0.004 0.000 0.286 260 A C 0.328 177.946 177.584 0.055 0.000 1.632 260 A CA -0.029 52.038 52.037 0.051 0.000 1.339 260 A CB -0.893 18.131 19.000 0.039 0.000 1.136 260 A HN 0.564 nan 8.150 nan 0.000 0.577 261 Q N 0.220 120.064 119.800 0.073 0.000 2.456 261 Q HA 0.788 5.126 4.340 -0.004 0.000 0.283 261 Q C -1.061 175.001 176.000 0.103 0.000 1.084 261 Q CA -0.888 54.956 55.803 0.069 0.000 0.801 261 Q CB 2.115 30.882 28.738 0.049 0.000 1.434 261 Q HN 0.742 nan 8.270 nan 0.000 0.419 262 V N -1.777 118.190 119.914 0.087 0.000 3.188 262 V HA 0.768 4.886 4.120 -0.004 0.000 0.305 262 V C -1.205 174.942 176.094 0.089 0.000 1.232 262 V CA -1.045 61.337 62.300 0.135 0.000 1.043 262 V CB 2.242 34.150 31.823 0.141 0.000 1.068 262 V HN 1.044 nan 8.190 nan 0.000 0.439 263 M N 2.872 122.571 119.600 0.165 0.000 2.393 263 M HA 0.735 5.212 4.480 -0.004 0.000 0.316 263 M C -1.908 174.501 176.300 0.182 0.000 1.087 263 M CA -0.667 54.704 55.300 0.119 0.000 0.937 263 M CB 1.808 34.533 32.600 0.208 0.000 1.668 263 M HN 0.771 nan 8.290 nan 0.000 0.438 264 I N 3.463 124.138 120.570 0.174 0.000 2.389 264 I HA 0.264 4.432 4.170 -0.004 0.000 0.288 264 I C -0.842 175.432 176.117 0.261 0.000 0.999 264 I CA -0.717 60.740 61.300 0.262 0.000 1.129 264 I CB 1.665 39.878 38.000 0.354 0.000 1.288 264 I HN 0.620 nan 8.210 nan 0.000 0.444 265 D N 6.075 126.628 120.400 0.255 0.000 2.339 265 D HA 0.142 4.780 4.640 -0.004 0.000 0.241 265 D C 0.585 177.099 176.300 0.356 0.000 1.183 265 D CA -0.108 54.026 54.000 0.223 0.000 0.859 265 D CB 0.682 41.625 40.800 0.238 0.000 1.067 265 D HN 0.219 nan 8.370 nan 0.000 0.484 266 F N 1.572 121.518 119.950 -0.006 0.000 2.604 266 F HA 0.036 4.561 4.527 -0.004 0.000 0.298 266 F C 1.720 177.482 175.800 -0.064 0.000 1.131 266 F CA -0.049 57.903 58.000 -0.081 0.000 1.457 266 F CB -0.765 38.168 39.000 -0.111 0.000 1.095 266 F HN 0.206 nan 8.300 nan 0.000 0.574 267 S N -2.323 113.473 115.700 0.159 0.000 2.623 267 S HA 0.499 4.967 4.470 -0.004 0.000 0.287 267 S C -0.004 174.632 174.600 0.059 0.000 1.123 267 S CA 0.032 58.232 58.200 -0.001 0.000 1.016 267 S CB 0.409 63.469 63.200 -0.233 0.000 1.233 267 S HN 0.443 nan 8.310 nan 0.000 0.512 268 H N -0.435 118.674 119.070 0.064 0.000 1.452 268 H HA -0.278 4.276 4.556 -0.003 0.000 0.090 268 H C 1.401 176.765 175.328 0.060 0.000 0.648 268 H CA 1.351 57.434 56.048 0.060 0.000 1.901 268 H CB -1.606 28.192 29.762 0.060 0.000 2.257 268 H HN 0.668 nan 8.280 nan 0.000 0.961 269 A N 0.193 123.151 122.820 0.230 0.000 2.121 269 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 269 A C 1.948 179.605 177.584 0.121 0.000 1.154 269 A CA 1.760 53.878 52.037 0.134 0.000 0.679 269 A CB -0.279 18.784 19.000 0.104 0.000 0.795 269 A HN 0.543 nan 8.150 nan 0.000 0.458 270 N N 0.070 118.861 118.700 0.152 0.000 2.416 270 N HA -0.065 4.673 4.740 -0.004 0.000 0.177 270 N C 1.484 177.065 175.510 0.117 0.000 1.036 270 N CA 1.394 54.551 53.050 0.179 0.000 0.901 270 N CB -0.007 38.610 38.487 0.217 0.000 0.976 270 N HN 0.578 nan 8.380 nan 0.000 0.444 271 S N -1.155 114.582 115.700 0.062 0.000 2.572 271 S HA 0.190 4.657 4.470 -0.004 0.000 0.228 271 S C 0.471 175.079 174.600 0.014 0.000 0.963 271 S CA -0.321 57.882 58.200 0.005 0.000 0.939 271 S CB 0.235 63.426 63.200 -0.015 0.000 0.804 271 S HN 0.026 nan 8.310 nan 0.000 0.480 272 S N 0.868 116.594 115.700 0.045 0.000 3.521 272 S HA -0.176 4.292 4.470 -0.004 0.000 0.328 272 S C 0.763 175.379 174.600 0.027 0.000 1.165 272 S CA 1.462 59.684 58.200 0.037 0.000 0.941 272 S CB -2.650 60.563 63.200 0.023 0.000 0.951 272 S HN 1.960 nan 8.310 nan 0.000 0.539 273 K N -1.515 118.904 120.400 0.033 0.000 3.192 273 K HA -0.243 4.075 4.320 -0.004 0.000 0.278 273 K C -0.269 176.345 176.600 0.024 0.000 1.164 273 K CA 2.025 58.332 56.287 0.034 0.000 0.816 273 K CB -2.452 30.076 32.500 0.047 0.000 1.256 273 K HN 0.815 nan 8.250 nan 0.000 0.497 274 Q N -0.445 119.347 119.800 -0.012 0.000 2.397 274 Q HA 0.559 4.897 4.340 -0.004 0.000 0.260 274 Q C 1.121 177.039 176.000 -0.136 0.000 1.002 274 Q CA -0.385 55.362 55.803 -0.094 0.000 0.716 274 Q CB 0.454 29.106 28.738 -0.143 0.000 1.258 274 Q HN 0.710 nan 8.270 nan 0.000 0.477 275 F N 2.533 122.461 119.950 -0.037 0.000 2.111 275 F HA -0.361 4.164 4.527 -0.004 0.000 0.300 275 F C 1.759 177.540 175.800 -0.032 0.000 1.088 275 F CA 1.367 59.342 58.000 -0.041 0.000 1.243 275 F CB -0.385 38.593 39.000 -0.036 0.000 0.996 275 F HN 0.286 nan 8.300 nan 0.000 0.483 276 K N 1.811 121.812 120.400 -0.664 0.000 2.103 276 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 276 K C 1.982 178.470 176.600 -0.187 0.000 1.048 276 K CA 2.148 58.216 56.287 -0.366 0.000 0.930 276 K CB -1.995 30.183 32.500 -0.536 0.000 0.716 276 K HN 0.487 nan 8.250 nan 0.000 0.444 277 K N 2.019 122.301 120.400 -0.198 0.000 2.360 277 K HA -0.142 4.175 4.320 -0.004 0.000 0.201 277 K C 2.107 178.632 176.600 -0.126 0.000 1.046 277 K CA 1.683 57.887 56.287 -0.138 0.000 0.940 277 K CB -0.899 31.534 32.500 -0.112 0.000 0.748 277 K HN 0.617 nan 8.250 nan 0.000 0.465 278 Q N -0.803 118.958 119.800 -0.065 0.000 2.226 278 Q HA -0.047 4.291 4.340 -0.004 0.000 0.204 278 Q C 2.113 178.086 176.000 -0.044 0.000 0.975 278 Q CA 1.286 57.082 55.803 -0.011 0.000 0.866 278 Q CB -0.179 28.618 28.738 0.100 0.000 0.915 278 Q HN 0.478 nan 8.270 nan 0.000 0.440 279 M N 0.596 120.166 119.600 -0.050 0.000 2.229 279 M HA -0.116 4.362 4.480 -0.004 0.000 0.264 279 M C 1.265 177.480 176.300 -0.142 0.000 1.063 279 M CA 1.218 56.482 55.300 -0.060 0.000 1.114 279 M CB -0.700 31.875 32.600 -0.042 0.000 1.387 279 M HN 0.112 nan 8.290 nan 0.000 0.420 280 D N 0.278 120.576 120.400 -0.171 0.000 2.097 280 D HA -0.090 4.548 4.640 -0.004 0.000 0.197 280 D C 2.275 178.365 176.300 -0.350 0.000 0.984 280 D CA 1.115 54.998 54.000 -0.195 0.000 0.826 280 D CB -0.241 40.470 40.800 -0.149 0.000 0.973 280 D HN 0.153 nan 8.370 nan 0.000 0.460 281 V N 0.947 120.524 119.914 -0.561 0.000 2.392 281 V HA -0.277 3.841 4.120 -0.004 0.000 0.249 281 V C 2.756 178.215 176.094 -1.058 0.000 1.059 281 V CA 1.366 63.040 62.300 -1.043 0.000 1.051 281 V CB -0.621 30.494 31.823 -1.180 0.000 0.658 281 V HN 0.339 nan 8.190 nan 0.000 0.455 282 C N 0.261 119.050 119.300 -0.852 0.000 2.413 282 C HA -0.160 4.298 4.460 -0.004 0.000 0.277 282 C C 3.124 177.942 174.990 -0.287 0.000 1.228 282 C CA 1.010 59.708 59.018 -0.535 0.000 1.731 282 C CB -1.259 26.454 27.740 -0.045 0.000 2.042 282 C HN 0.605 nan 8.230 nan 0.000 0.468 283 A N -0.032 122.660 122.820 -0.214 0.000 1.873 283 A HA -0.270 4.047 4.320 -0.004 0.000 0.218 283 A C 2.108 179.624 177.584 -0.113 0.000 1.193 283 A CA 2.396 54.359 52.037 -0.124 0.000 0.629 283 A CB -1.155 17.787 19.000 -0.097 0.000 0.826 283 A HN 0.754 nan 8.150 nan 0.000 0.447 284 D N -0.197 120.118 120.400 -0.142 0.000 2.103 284 D HA -0.144 4.493 4.640 -0.004 0.000 0.190 284 D C 2.053 178.325 176.300 -0.048 0.000 0.997 284 D CA 2.046 56.017 54.000 -0.049 0.000 0.833 284 D CB -0.240 40.600 40.800 0.066 0.000 0.961 284 D HN 0.181 nan 8.370 nan 0.000 0.447 285 V N 0.727 120.553 119.914 -0.147 0.000 2.332 285 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 285 V C 3.008 179.099 176.094 -0.005 0.000 1.055 285 V CA 1.577 63.840 62.300 -0.062 0.000 1.038 285 V CB -0.719 31.032 31.823 -0.121 0.000 0.651 285 V HN 0.389 nan 8.190 nan 0.000 0.450 286 C N -0.677 118.606 119.300 -0.028 0.000 2.413 286 C HA -0.231 4.227 4.460 -0.004 0.000 0.276 286 C C 2.886 177.878 174.990 0.003 0.000 1.248 286 C CA 1.716 60.736 59.018 0.004 0.000 1.742 286 C CB -0.979 26.757 27.740 -0.007 0.000 2.017 286 C HN 0.675 nan 8.230 nan 0.000 0.481 287 Q N 0.171 119.967 119.800 -0.006 0.000 2.096 287 Q HA -0.255 4.083 4.340 -0.004 0.000 0.204 287 Q C 2.266 178.274 176.000 0.012 0.000 0.982 287 Q CA 1.716 57.521 55.803 0.002 0.000 0.850 287 Q CB -0.181 28.557 28.738 0.001 0.000 0.901 287 Q HN 0.708 nan 8.270 nan 0.000 0.422 288 Q N -0.020 119.792 119.800 0.021 0.000 2.050 288 Q HA -0.164 4.174 4.340 -0.004 0.000 0.202 288 Q C 2.179 178.196 176.000 0.028 0.000 0.980 288 Q CA 1.569 57.391 55.803 0.031 0.000 0.840 288 Q CB -0.098 28.668 28.738 0.048 0.000 0.898 288 Q HN 0.495 nan 8.270 nan 0.000 0.424 289 I N 0.528 121.116 120.570 0.031 0.000 2.315 289 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 289 I C 2.421 178.548 176.117 0.017 0.000 1.117 289 I CA 0.781 62.097 61.300 0.027 0.000 1.404 289 I CB -0.386 37.634 38.000 0.033 0.000 1.071 289 I HN 0.136 nan 8.210 nan 0.000 0.419 290 A N 0.939 123.767 122.820 0.014 0.000 1.933 290 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 290 A C 2.340 179.928 177.584 0.008 0.000 1.175 290 A CA 1.766 53.808 52.037 0.008 0.000 0.628 290 A CB -1.307 17.696 19.000 0.005 0.000 0.814 290 A HN 0.463 nan 8.150 nan 0.000 0.444 291 G N -1.963 106.844 108.800 0.010 0.000 2.776 291 G HA2 0.316 4.274 3.960 -0.004 0.000 0.209 291 G HA3 0.316 4.274 3.960 -0.004 0.000 0.209 291 G C 1.114 176.020 174.900 0.010 0.000 1.145 291 G CA 0.701 45.807 45.100 0.009 0.000 0.791 291 G HN 1.701 nan 8.290 nan 0.000 0.530 292 G N -0.443 108.364 108.800 0.011 0.000 2.168 292 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.197 292 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.197 292 G C 0.116 175.024 174.900 0.014 0.000 0.997 292 G CA 0.182 45.289 45.100 0.011 0.000 0.658 292 G HN 0.529 nan 8.290 nan 0.000 0.513 293 E N 1.356 121.568 120.200 0.019 0.000 2.059 293 E HA 0.390 4.738 4.350 -0.004 0.000 0.262 293 E C 1.583 178.196 176.600 0.022 0.000 1.230 293 E CA -0.141 56.274 56.400 0.024 0.000 0.951 293 E CB 0.371 30.091 29.700 0.033 0.000 1.038 293 E HN 0.211 nan 8.360 nan 0.000 0.425 294 K N 3.270 123.681 120.400 0.018 0.000 2.366 294 K HA 0.049 4.367 4.320 -0.004 0.000 0.198 294 K C 1.450 178.060 176.600 0.017 0.000 1.044 294 K CA 0.854 57.149 56.287 0.014 0.000 0.973 294 K CB -0.111 32.395 32.500 0.010 0.000 0.767 294 K HN 0.443 nan 8.250 nan 0.000 0.475 295 A N 1.460 124.295 122.820 0.025 0.000 1.969 295 A HA -0.030 4.288 4.320 -0.004 0.000 0.218 295 A C 1.290 178.895 177.584 0.035 0.000 1.169 295 A CA 0.507 52.563 52.037 0.033 0.000 0.635 295 A CB -0.453 18.573 19.000 0.043 0.000 0.810 295 A HN 0.223 nan 8.150 nan 0.000 0.445 296 I N 0.879 121.472 120.570 0.039 0.000 2.357 296 I HA -0.001 4.166 4.170 -0.004 0.000 0.300 296 I C 0.789 176.911 176.117 0.009 0.000 1.159 296 I CA -0.159 61.167 61.300 0.043 0.000 1.339 296 I CB 0.396 38.437 38.000 0.067 0.000 1.458 296 I HN 0.149 nan 8.210 nan 0.000 0.577 297 I N 4.178 124.735 120.570 -0.022 0.000 3.111 297 I HA 0.148 4.316 4.170 -0.004 0.000 0.272 297 I C 1.158 177.209 176.117 -0.111 0.000 1.268 297 I CA 0.568 61.828 61.300 -0.068 0.000 1.467 297 I CB -0.188 37.755 38.000 -0.095 0.000 1.087 297 I HN 0.630 nan 8.210 nan 0.000 0.467 298 G N -1.066 107.672 108.800 -0.103 0.000 2.451 298 G HA2 0.544 4.502 3.960 -0.004 0.000 0.292 298 G HA3 0.544 4.502 3.960 -0.004 0.000 0.292 298 G C -1.633 173.200 174.900 -0.112 0.000 1.427 298 G CA 0.048 45.061 45.100 -0.145 0.000 0.792 298 G HN 0.196 nan 8.290 nan 0.000 0.498 299 V N -2.637 117.155 119.914 -0.204 0.000 3.181 299 V HA 0.941 5.059 4.120 -0.004 0.000 0.308 299 V C -0.533 175.331 176.094 -0.382 0.000 1.214 299 V CA -1.109 61.013 62.300 -0.296 0.000 1.053 299 V CB 2.056 33.541 31.823 -0.563 0.000 1.069 299 V HN 1.262 nan 8.190 nan 0.000 0.441 300 M N 2.390 121.740 119.600 -0.416 0.000 2.326 300 M HA 0.838 5.316 4.480 -0.004 0.000 0.292 300 M C -2.273 173.817 176.300 -0.351 0.000 1.081 300 M CA -0.447 54.676 55.300 -0.295 0.000 0.919 300 M CB 2.084 34.634 32.600 -0.083 0.000 1.634 300 M HN 0.708 nan 8.290 nan 0.000 0.451 301 V N 3.498 123.239 119.914 -0.287 0.000 2.841 301 V HA 0.416 4.534 4.120 -0.004 0.000 0.310 301 V C -0.926 175.083 176.094 -0.141 0.000 1.090 301 V CA -0.729 61.441 62.300 -0.217 0.000 0.930 301 V CB 2.299 33.970 31.823 -0.254 0.000 1.014 301 V HN 0.840 nan 8.190 nan 0.000 0.425 302 E N 2.796 122.930 120.200 -0.109 0.000 2.014 302 E HA 0.505 4.853 4.350 -0.004 0.000 0.275 302 E C -0.399 176.167 176.600 -0.056 0.000 0.997 302 E CA -0.124 56.203 56.400 -0.122 0.000 0.804 302 E CB 1.291 30.895 29.700 -0.160 0.000 1.090 302 E HN 0.801 nan 8.360 nan 0.000 0.401 303 S N 2.601 118.279 115.700 -0.037 0.000 2.634 303 S HA 0.579 5.047 4.470 -0.004 0.000 0.296 303 S C -0.698 173.986 174.600 0.140 0.000 1.104 303 S CA -0.850 57.400 58.200 0.085 0.000 0.920 303 S CB 2.486 65.769 63.200 0.139 0.000 1.111 303 S HN 0.486 nan 8.310 nan 0.000 0.493 304 H N -0.344 118.862 119.070 0.227 0.000 3.015 304 H HA 0.493 5.046 4.556 -0.004 0.000 0.282 304 H C 0.643 176.243 175.328 0.453 0.000 1.508 304 H CA -0.714 55.491 56.048 0.262 0.000 1.209 304 H CB 0.979 30.741 29.762 0.001 0.000 1.869 304 H HN 0.601 nan 8.280 nan 0.000 0.591 305 L N 0.472 122.189 121.223 0.822 0.000 2.017 305 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 305 L C 1.301 178.331 176.870 0.267 0.000 1.073 305 L CA 1.671 56.767 54.840 0.428 0.000 0.745 305 L CB -0.255 41.944 42.059 0.234 0.000 0.894 305 L HN 0.300 nan 8.230 nan 0.000 0.432 306 V N -2.291 117.686 119.914 0.106 0.000 3.204 306 V HA 0.482 4.600 4.120 -0.004 0.000 0.316 306 V C -0.450 175.620 176.094 -0.041 0.000 1.160 306 V CA -0.923 61.390 62.300 0.022 0.000 1.044 306 V CB 1.766 33.557 31.823 -0.053 0.000 1.136 306 V HN 0.344 nan 8.190 nan 0.000 0.455 307 E N 0.460 120.588 120.200 -0.120 0.000 2.249 307 E HA 0.815 5.163 4.350 -0.004 0.000 0.263 307 E C 0.179 176.493 176.600 -0.477 0.000 0.950 307 E CA -0.335 55.877 56.400 -0.313 0.000 0.827 307 E CB 1.681 31.209 29.700 -0.286 0.000 1.220 307 E HN 2.027 nan 8.360 nan 0.000 0.411 308 G N -0.447 107.818 108.800 -0.892 0.000 2.548 308 G HA2 0.212 4.170 3.960 -0.004 0.000 0.208 308 G HA3 0.212 4.170 3.960 -0.004 0.000 0.208 308 G C -0.690 173.992 174.900 -0.363 0.000 1.308 308 G CA -0.289 44.408 45.100 -0.672 0.000 0.924 308 G HN 1.268 nan 8.290 nan 0.000 0.540 309 N N -0.659 117.918 118.700 -0.204 0.000 2.494 309 N HA 0.895 5.633 4.740 -0.004 0.000 0.270 309 N C -0.496 174.945 175.510 -0.115 0.000 1.285 309 N CA 0.412 53.376 53.050 -0.144 0.000 0.812 309 N CB 1.861 40.296 38.487 -0.086 0.000 1.557 309 N HN 1.569 nan 8.380 nan 0.000 0.487 310 Q N -0.552 119.170 119.800 -0.129 0.000 2.305 310 Q HA 0.623 4.961 4.340 -0.004 0.000 0.271 310 Q C -0.906 175.019 176.000 -0.125 0.000 1.046 310 Q CA -0.805 54.929 55.803 -0.115 0.000 0.798 310 Q CB 1.569 30.232 28.738 -0.126 0.000 1.286 310 Q HN 0.764 nan 8.270 nan 0.000 0.435 311 S N 2.976 118.622 115.700 -0.090 0.000 2.528 311 S HA 0.328 4.796 4.470 -0.004 0.000 0.277 311 S C 0.175 174.708 174.600 -0.111 0.000 1.297 311 S CA -0.785 57.364 58.200 -0.086 0.000 1.052 311 S CB 0.712 63.883 63.200 -0.048 0.000 0.917 311 S HN 0.626 nan 8.310 nan 0.000 0.492 318 L N 0.966 122.184 121.223 -0.008 0.000 2.282 318 L HA 0.677 5.014 4.340 -0.004 0.000 0.288 318 L C 0.550 177.433 176.870 0.021 0.000 1.033 318 L CA -0.362 54.474 54.840 -0.007 0.000 0.807 318 L CB 1.244 43.316 42.059 0.023 0.000 1.209 318 L HN 0.664 nan 8.230 nan 0.000 0.423 319 A N 4.145 126.962 122.820 -0.004 0.000 2.484 319 A HA 0.088 4.406 4.320 -0.004 0.000 0.268 319 A C -0.425 177.182 177.584 0.039 0.000 1.114 319 A CA -0.142 51.905 52.037 0.016 0.000 0.780 319 A CB -0.744 18.241 19.000 -0.024 0.000 1.061 319 A HN 0.611 nan 8.150 nan 0.000 0.505 320 Y N 2.724 123.003 120.300 -0.035 0.000 2.904 320 Y HA 0.207 4.755 4.550 -0.004 0.000 0.336 320 Y C 1.384 177.245 175.900 -0.065 0.000 1.263 320 Y CA 1.382 59.461 58.100 -0.034 0.000 1.547 320 Y CB 0.330 38.773 38.460 -0.028 0.000 1.272 320 Y HN 1.551 nan 8.280 nan 0.000 0.596 321 G N 4.266 112.574 108.800 -0.821 0.000 2.198 321 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.260 321 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.260 321 G C -0.084 174.282 174.900 -0.890 0.000 1.025 321 G CA 0.420 45.072 45.100 -0.747 0.000 0.769 321 G HN 0.762 nan 8.290 nan 0.000 0.507 322 K N 0.316 120.338 120.400 -0.630 0.000 2.426 322 K HA 0.564 4.882 4.320 -0.004 0.000 0.254 322 K C 0.490 176.866 176.600 -0.373 0.000 0.936 322 K CA -0.260 55.717 56.287 -0.516 0.000 0.801 322 K CB 1.333 33.676 32.500 -0.261 0.000 1.139 322 K HN 0.193 nan 8.250 nan 0.000 0.424 323 S N 3.611 119.134 115.700 -0.296 0.000 2.552 323 S HA 0.021 4.489 4.470 -0.004 0.000 0.289 323 S C 1.159 175.620 174.600 -0.232 0.000 1.304 323 S CA -0.334 57.792 58.200 -0.124 0.000 1.063 323 S CB 0.079 63.258 63.200 -0.035 0.000 0.848 323 S HN 0.598 nan 8.310 nan 0.000 0.499 324 I N 2.072 122.442 120.570 -0.332 0.000 3.956 324 I HA 0.211 4.379 4.170 -0.004 0.000 0.333 324 I C 0.943 176.964 176.117 -0.160 0.000 1.302 324 I CA -0.148 60.939 61.300 -0.355 0.000 1.122 324 I CB -0.382 37.227 38.000 -0.652 0.000 1.013 324 I HN 0.651 nan 8.210 nan 0.000 0.405 325 T N -2.155 112.365 114.554 -0.058 0.000 2.709 325 T HA 0.288 4.636 4.350 -0.004 0.000 0.174 325 T C 0.261 174.970 174.700 0.014 0.000 0.774 325 T CA -0.163 61.959 62.100 0.037 0.000 1.309 325 T CB -0.248 68.696 68.868 0.126 0.000 2.586 325 T HN 0.014 nan 8.240 nan 0.000 0.401 326 D N 1.801 122.211 120.400 0.017 0.000 2.283 326 D HA 0.624 5.262 4.640 -0.004 0.000 0.248 326 D C -0.066 176.209 176.300 -0.041 0.000 1.072 326 D CA -0.247 53.751 54.000 -0.004 0.000 0.929 326 D CB 1.399 42.184 40.800 -0.025 0.000 1.182 326 D HN 0.733 nan 8.370 nan 0.000 0.433 327 A N 1.022 123.827 122.820 -0.025 0.000 2.445 327 A HA 0.393 4.710 4.320 -0.004 0.000 0.242 327 A C -0.059 177.468 177.584 -0.094 0.000 1.075 327 A CA -0.180 51.805 52.037 -0.088 0.000 0.777 327 A CB 0.140 19.173 19.000 0.054 0.000 1.013 327 A HN 0.650 nan 8.150 nan 0.000 0.493 328 C N 0.878 120.037 119.300 -0.236 0.000 2.913 328 C HA 0.685 5.142 4.460 -0.004 0.000 0.322 328 C C 0.292 175.163 174.990 -0.197 0.000 1.292 328 C CA -0.649 58.297 59.018 -0.121 0.000 1.649 328 C CB 1.082 28.794 27.740 -0.046 0.000 2.139 328 C HN 0.864 nan 8.230 nan 0.000 0.475 329 I N 1.011 121.595 120.570 0.023 0.000 2.532 329 I HA 0.660 4.828 4.170 -0.004 0.000 0.292 329 I C 0.670 176.818 176.117 0.050 0.000 1.014 329 I CA 0.125 61.481 61.300 0.094 0.000 1.340 329 I CB 0.238 38.314 38.000 0.127 0.000 1.422 329 I HN 0.740 nan 8.210 nan 0.000 0.528 330 G N 3.462 112.295 108.800 0.054 0.000 2.683 330 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.260 330 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.260 330 G C 0.227 175.207 174.900 0.134 0.000 1.238 330 G CA -0.565 44.596 45.100 0.102 0.000 0.934 330 G HN 1.051 nan 8.290 nan 0.000 0.534 331 W N -0.349 120.980 121.300 0.049 0.000 2.402 331 W HA -0.088 4.571 4.660 -0.002 0.000 0.286 331 W C 1.961 178.480 176.519 0.000 0.000 1.221 331 W CA 1.584 58.938 57.345 0.014 0.000 1.257 331 W CB 0.103 29.555 29.460 -0.013 0.000 1.120 331 W HN 0.867 nan 8.180 nan 0.000 0.551 332 E N 0.409 120.574 120.200 -0.058 0.000 2.031 332 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 332 E C 1.759 178.243 176.600 -0.192 0.000 0.994 332 E CA 1.762 58.092 56.400 -0.116 0.000 0.800 332 E CB -0.385 29.322 29.700 0.011 0.000 0.752 332 E HN 0.014 nan 8.360 nan 0.000 0.447 333 D N -0.350 119.980 120.400 -0.117 0.000 2.182 333 D HA -0.120 4.517 4.640 -0.004 0.000 0.201 333 D C 1.861 178.053 176.300 -0.180 0.000 0.986 333 D CA 1.332 55.276 54.000 -0.094 0.000 0.847 333 D CB -0.144 40.650 40.800 -0.010 0.000 0.942 333 D HN 0.225 nan 8.370 nan 0.000 0.467 334 T N 0.523 114.888 114.554 -0.316 0.000 2.737 334 T HA -0.155 4.193 4.350 -0.004 0.000 0.265 334 T C 1.570 175.940 174.700 -0.550 0.000 1.038 334 T CA 1.140 62.967 62.100 -0.455 0.000 1.144 334 T CB -0.164 68.278 68.868 -0.710 0.000 0.866 334 T HN 0.221 nan 8.240 nan 0.000 0.434 335 D N 1.231 121.213 120.400 -0.697 0.000 2.097 335 D HA -0.109 4.529 4.640 -0.004 0.000 0.195 335 D C 2.347 178.499 176.300 -0.247 0.000 0.989 335 D CA 1.375 55.089 54.000 -0.477 0.000 0.827 335 D CB -0.090 40.487 40.800 -0.370 0.000 0.966 335 D HN 0.359 nan 8.370 nan 0.000 0.456 336 A N 1.233 123.935 122.820 -0.197 0.000 1.902 336 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 336 A C 2.490 180.018 177.584 -0.094 0.000 1.181 336 A CA 1.273 53.242 52.037 -0.113 0.000 0.623 336 A CB -0.916 18.034 19.000 -0.084 0.000 0.818 336 A HN 0.419 nan 8.150 nan 0.000 0.443 337 L N -0.855 120.303 121.223 -0.108 0.000 2.017 337 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 337 L C 2.121 178.952 176.870 -0.066 0.000 1.073 337 L CA 1.225 56.030 54.840 -0.059 0.000 0.745 337 L CB -0.212 41.819 42.059 -0.045 0.000 0.894 337 L HN 0.239 nan 8.230 nan 0.000 0.432 338 L N 0.056 121.206 121.223 -0.122 0.000 2.083 338 L HA -0.162 4.175 4.340 -0.004 0.000 0.209 338 L C 2.773 179.602 176.870 -0.068 0.000 1.083 338 L CA 1.645 56.423 54.840 -0.104 0.000 0.752 338 L CB -1.420 40.557 42.059 -0.136 0.000 0.899 338 L HN 0.342 nan 8.230 nan 0.000 0.433 339 R N -0.851 119.607 120.500 -0.070 0.000 2.075 339 R HA -0.133 4.205 4.340 -0.004 0.000 0.232 339 R C 2.178 178.460 176.300 -0.030 0.000 1.126 339 R CA 0.913 56.985 56.100 -0.046 0.000 0.963 339 R CB -0.254 30.017 30.300 -0.047 0.000 0.858 339 R HN 0.485 nan 8.270 nan 0.000 0.435 340 Q N 0.619 120.402 119.800 -0.028 0.000 2.096 340 Q HA -0.162 4.176 4.340 -0.004 0.000 0.204 340 Q C 2.239 178.239 176.000 0.000 0.000 0.982 340 Q CA 1.386 57.182 55.803 -0.013 0.000 0.850 340 Q CB -0.134 28.599 28.738 -0.009 0.000 0.901 340 Q HN 0.362 nan 8.270 nan 0.000 0.422 341 L N -0.225 121.001 121.223 0.005 0.000 2.027 341 L HA -0.154 4.184 4.340 -0.004 0.000 0.206 341 L C 2.539 179.409 176.870 -0.001 0.000 1.074 341 L CA 0.920 55.769 54.840 0.016 0.000 0.745 341 L CB -0.654 41.410 42.059 0.008 0.000 0.898 341 L HN 0.202 nan 8.230 nan 0.000 0.433 342 A N 0.376 123.187 122.820 -0.014 0.000 1.940 342 A HA -0.216 4.102 4.320 -0.004 0.000 0.219 342 A C 2.061 179.640 177.584 -0.009 0.000 1.176 342 A CA 1.926 53.954 52.037 -0.015 0.000 0.631 342 A CB -0.564 18.424 19.000 -0.020 0.000 0.814 342 A HN 0.450 nan 8.150 nan 0.000 0.446 343 N N 0.579 119.274 118.700 -0.009 0.000 2.084 343 N HA -0.108 4.630 4.740 -0.004 0.000 0.190 343 N C 1.959 177.468 175.510 -0.002 0.000 1.030 343 N CA 1.648 54.694 53.050 -0.006 0.000 0.849 343 N CB -0.766 37.716 38.487 -0.008 0.000 1.012 343 N HN 0.451 nan 8.380 nan 0.000 0.423 344 A N 1.045 123.865 122.820 0.001 0.000 1.917 344 A HA -0.138 4.180 4.320 -0.004 0.000 0.219 344 A C 2.524 180.111 177.584 0.005 0.000 1.182 344 A CA 1.708 53.748 52.037 0.006 0.000 0.633 344 A CB -0.940 18.068 19.000 0.014 0.000 0.819 344 A HN 0.128 nan 8.150 nan 0.000 0.448 345 V N 0.119 120.035 119.914 0.003 0.000 2.407 345 V HA -0.233 3.885 4.120 -0.004 0.000 0.248 345 V C 3.165 179.258 176.094 -0.001 0.000 1.055 345 V CA 2.660 64.960 62.300 0.000 0.000 1.049 345 V CB -1.263 30.557 31.823 -0.005 0.000 0.662 345 V HN 0.778 nan 8.190 nan 0.000 0.455 346 K N 0.269 120.668 120.400 -0.003 0.000 2.057 346 K HA -0.071 4.247 4.320 -0.004 0.000 0.207 346 K C 2.266 178.866 176.600 -0.001 0.000 1.049 346 K CA 1.856 58.141 56.287 -0.003 0.000 0.931 346 K CB -1.196 31.301 32.500 -0.004 0.000 0.714 346 K HN 0.589 nan 8.250 nan 0.000 0.440 347 A N 0.924 123.744 122.820 -0.000 0.000 1.877 347 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 347 A C 2.371 179.956 177.584 0.002 0.000 1.186 347 A CA 1.956 53.993 52.037 0.001 0.000 0.620 347 A CB -0.474 18.527 19.000 0.001 0.000 0.822 347 A HN 0.597 nan 8.150 nan 0.000 0.443 348 R N -0.132 120.370 120.500 0.003 0.000 2.103 348 R HA -0.147 4.191 4.340 -0.004 0.000 0.242 348 R C 1.666 177.968 176.300 0.003 0.000 1.142 348 R CA 1.537 57.640 56.100 0.005 0.000 0.960 348 R CB -0.204 30.100 30.300 0.006 0.000 0.858 348 R HN 0.595 nan 8.270 nan 0.000 0.439 349 R N 0.000 120.501 120.500 0.001 0.000 2.786 349 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 349 R CA 0.000 56.100 56.100 0.000 0.000 0.921 349 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535