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 1ube_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEXXXXXX XXGLQARLMS QALRKMTGAL NNSGTTAIFI NQXXXXXXXX DATA SEQUENCE XXXXXXXTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.007 0.000 1.274 5 A CA 0.000 52.041 52.037 0.006 0.000 0.836 5 A CB 0.000 19.004 19.000 0.006 0.000 0.831 6 P HA -0.076 nan 4.420 nan 0.000 0.215 6 P C 0.948 178.253 177.300 0.008 0.000 1.157 6 P CA 1.922 65.027 63.100 0.008 0.000 0.856 6 P CB -0.437 31.267 31.700 0.007 0.000 0.786 7 D N 0.975 121.379 120.400 0.008 0.000 2.200 7 D HA -0.288 4.352 4.640 -0.000 0.000 0.192 7 D C 2.029 178.334 176.300 0.009 0.000 1.008 7 D CA 2.852 56.857 54.000 0.008 0.000 0.872 7 D CB -1.166 39.638 40.800 0.007 0.000 0.923 7 D HN 0.230 nan 8.370 nan 0.000 0.447 8 R N 0.948 121.453 120.500 0.009 0.000 2.177 8 R HA -0.163 4.177 4.340 -0.000 0.000 0.221 8 R C 2.518 178.825 176.300 0.011 0.000 1.110 8 R CA 2.093 58.199 56.100 0.010 0.000 0.875 8 R CB -1.925 28.380 30.300 0.009 0.000 0.810 8 R HN 0.543 nan 8.270 nan 0.000 0.437 9 E N 0.075 120.282 120.200 0.012 0.000 2.171 9 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 9 E C 2.170 178.778 176.600 0.013 0.000 0.997 9 E CA 1.450 57.858 56.400 0.013 0.000 0.810 9 E CB -0.077 29.631 29.700 0.013 0.000 0.738 9 E HN 0.574 nan 8.360 nan 0.000 0.467 10 K N 0.017 120.424 120.400 0.011 0.000 2.519 10 K HA -0.114 4.205 4.320 -0.000 0.000 0.196 10 K C 1.465 178.072 176.600 0.012 0.000 1.041 10 K CA 0.918 57.212 56.287 0.011 0.000 0.954 10 K CB 0.112 32.618 32.500 0.009 0.000 0.774 10 K HN 0.084 nan 8.250 nan 0.000 0.480 11 A N 0.047 122.875 122.820 0.013 0.000 2.070 11 A HA 0.064 4.383 4.320 -0.000 0.000 0.202 11 A C 1.646 179.240 177.584 0.016 0.000 1.277 11 A CA -0.163 51.882 52.037 0.013 0.000 0.872 11 A CB -0.180 18.827 19.000 0.013 0.000 0.933 11 A HN 0.270 nan 8.150 nan 0.000 0.475 12 L N 0.748 121.981 121.223 0.017 0.000 2.012 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 12 L C 1.965 178.849 176.870 0.023 0.000 1.073 12 L CA 2.517 57.370 54.840 0.021 0.000 0.748 12 L CB -0.524 41.547 42.059 0.020 0.000 0.891 12 L HN 0.514 nan 8.230 nan 0.000 0.431 13 E N -0.965 119.247 120.200 0.020 0.000 2.208 13 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 13 E C 2.391 179.003 176.600 0.019 0.000 0.988 13 E CA 1.227 57.639 56.400 0.021 0.000 0.828 13 E CB -0.284 29.427 29.700 0.018 0.000 0.763 13 E HN 0.596 nan 8.360 nan 0.000 0.478 14 L N 0.800 122.033 121.223 0.017 0.000 2.027 14 L HA 0.095 4.435 4.340 -0.000 0.000 0.206 14 L C 2.582 179.463 176.870 0.018 0.000 1.074 14 L CA 2.143 56.992 54.840 0.015 0.000 0.745 14 L CB -1.789 40.277 42.059 0.012 0.000 0.898 14 L HN 0.281 nan 8.230 nan 0.000 0.433 15 A N -1.024 121.809 122.820 0.022 0.000 1.828 15 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 15 A C 2.490 180.097 177.584 0.039 0.000 1.203 15 A CA 2.197 54.253 52.037 0.030 0.000 0.614 15 A CB -0.768 18.251 19.000 0.032 0.000 0.844 15 A HN 0.732 nan 8.150 nan 0.000 0.445 16 M N -0.383 119.241 119.600 0.039 0.000 2.192 16 M HA -0.293 4.186 4.480 -0.000 0.000 0.256 16 M C 2.104 178.430 176.300 0.045 0.000 1.076 16 M CA 1.985 57.312 55.300 0.046 0.000 1.075 16 M CB -0.232 32.390 32.600 0.038 0.000 1.368 16 M HN 0.495 nan 8.290 nan 0.000 0.406 17 A N -0.349 122.490 122.820 0.032 0.000 1.873 17 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 17 A C 1.880 179.476 177.584 0.020 0.000 1.186 17 A CA 1.717 53.769 52.037 0.025 0.000 0.616 17 A CB -0.697 18.313 19.000 0.017 0.000 0.823 17 A HN 0.705 nan 8.150 nan 0.000 0.442 18 Q N -0.542 119.268 119.800 0.016 0.000 2.297 18 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 18 Q C 1.906 177.906 176.000 0.001 0.000 0.962 18 Q CA 0.913 56.714 55.803 -0.003 0.000 0.879 18 Q CB -0.276 28.456 28.738 -0.009 0.000 0.947 18 Q HN 0.752 nan 8.270 nan 0.000 0.462 19 I N 1.037 121.642 120.570 0.059 0.000 2.142 19 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 19 I C 1.546 177.746 176.117 0.139 0.000 1.078 19 I CA 1.138 62.527 61.300 0.148 0.000 1.343 19 I CB -0.344 37.756 38.000 0.166 0.000 1.046 19 I HN 0.136 nan 8.210 nan 0.000 0.405 20 D N 1.378 121.831 120.400 0.088 0.000 2.103 20 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 20 D C 2.112 178.430 176.300 0.030 0.000 0.997 20 D CA 1.384 55.429 54.000 0.074 0.000 0.833 20 D CB -0.335 40.494 40.800 0.048 0.000 0.961 20 D HN 0.283 nan 8.370 nan 0.000 0.447 21 K N 0.360 120.754 120.400 -0.009 0.000 2.015 21 K HA -0.171 4.149 4.320 -0.000 0.000 0.220 21 K C 1.808 178.338 176.600 -0.117 0.000 1.055 21 K CA 1.463 57.721 56.287 -0.048 0.000 0.951 21 K CB -0.273 32.196 32.500 -0.053 0.000 0.725 21 K HN 0.137 nan 8.250 nan 0.000 0.449 22 N N -0.386 118.174 118.700 -0.234 0.000 2.309 22 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 22 N C 1.406 176.507 175.510 -0.682 0.000 1.018 22 N CA 1.299 54.029 53.050 -0.534 0.000 0.876 22 N CB 0.024 38.009 38.487 -0.836 0.000 0.972 22 N HN 0.161 nan 8.380 nan 0.000 0.434 23 F N -1.022 118.934 119.950 0.011 0.000 2.778 23 F HA 0.403 4.929 4.527 -0.000 0.000 0.314 23 F C 1.457 177.267 175.800 0.016 0.000 1.073 23 F CA 0.142 58.150 58.000 0.012 0.000 1.218 23 F CB 0.637 39.644 39.000 0.012 0.000 1.037 23 F HN 0.011 nan 8.300 nan 0.000 0.594 24 G N 0.599 109.497 108.800 0.162 0.000 2.334 24 G HA2 0.090 4.049 3.960 -0.000 0.000 0.249 24 G HA3 0.090 4.049 3.960 -0.000 0.000 0.249 24 G C 0.125 175.073 174.900 0.081 0.000 1.327 24 G CA -0.102 45.063 45.100 0.108 0.000 0.979 24 G HN -0.080 nan 8.290 nan 0.000 0.471 25 K N -0.173 120.266 120.400 0.066 0.000 2.183 25 K HA 0.299 4.619 4.320 -0.000 0.000 0.218 25 K C 1.948 178.579 176.600 0.051 0.000 1.025 25 K CA 1.376 57.693 56.287 0.050 0.000 0.944 25 K CB -0.885 31.638 32.500 0.038 0.000 0.936 25 K HN 1.334 nan 8.250 nan 0.000 0.460 26 G N 1.658 110.484 108.800 0.043 0.000 3.375 26 G HA2 0.072 4.032 3.960 -0.000 0.000 0.247 26 G HA3 0.072 4.032 3.960 -0.000 0.000 0.247 26 G C 0.505 175.428 174.900 0.039 0.000 1.343 26 G CA -0.157 44.964 45.100 0.034 0.000 1.368 26 G HN 0.352 nan 8.290 nan 0.000 0.549 27 S N -0.788 114.947 115.700 0.059 0.000 2.387 27 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 27 S C 0.788 175.416 174.600 0.046 0.000 1.026 27 S CA 0.475 58.711 58.200 0.060 0.000 0.972 27 S CB 0.344 63.613 63.200 0.116 0.000 0.814 27 S HN 0.157 nan 8.310 nan 0.000 0.477 28 V N 2.380 122.327 119.914 0.054 0.000 2.462 28 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 28 V C -0.628 175.493 176.094 0.045 0.000 1.020 28 V CA -0.264 62.065 62.300 0.049 0.000 0.857 28 V CB 1.263 33.120 31.823 0.056 0.000 1.013 28 V HN 0.269 nan 8.190 nan 0.000 0.431 29 M N 3.762 123.388 119.600 0.044 0.000 2.821 29 M HA 0.693 5.173 4.480 -0.000 0.000 0.304 29 M C -0.342 175.986 176.300 0.047 0.000 1.233 29 M CA -0.948 54.378 55.300 0.043 0.000 0.851 29 M CB 2.293 34.916 32.600 0.039 0.000 1.723 29 M HN 0.303 nan 8.290 nan 0.000 0.493 30 R N 1.890 122.417 120.500 0.044 0.000 2.275 30 R HA 0.362 4.701 4.340 -0.000 0.000 0.326 30 R C 0.426 176.757 176.300 0.052 0.000 0.973 30 R CA -0.220 55.906 56.100 0.044 0.000 0.854 30 R CB 0.526 30.847 30.300 0.036 0.000 1.156 30 R HN 0.773 nan 8.270 nan 0.000 0.487 31 L N 0.876 122.139 121.223 0.067 0.000 2.563 31 L HA -0.165 4.175 4.340 -0.000 0.000 0.230 31 L C 1.677 178.583 176.870 0.060 0.000 1.162 31 L CA 1.570 56.459 54.840 0.081 0.000 0.812 31 L CB -0.198 41.925 42.059 0.107 0.000 0.935 31 L HN 0.676 nan 8.230 nan 0.000 0.451 32 G N -1.058 107.770 108.800 0.046 0.000 3.126 32 G HA2 0.068 4.028 3.960 -0.000 0.000 0.224 32 G HA3 0.068 4.028 3.960 -0.000 0.000 0.224 32 G C 0.380 175.301 174.900 0.034 0.000 1.142 32 G CA -0.365 44.758 45.100 0.038 0.000 0.759 32 G HN 0.311 nan 8.290 nan 0.000 0.550 33 E N 0.679 120.899 120.200 0.034 0.000 2.373 33 E HA 0.163 4.513 4.350 -0.000 0.000 0.267 33 E C 0.303 176.920 176.600 0.029 0.000 1.032 33 E CA -0.159 56.259 56.400 0.030 0.000 0.889 33 E CB 0.983 30.701 29.700 0.029 0.000 0.984 33 E HN 0.064 nan 8.360 nan 0.000 0.425 34 E N 1.246 121.462 120.200 0.027 0.000 2.479 34 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 34 E C 0.475 177.089 176.600 0.023 0.000 1.049 34 E CA -0.112 56.304 56.400 0.027 0.000 0.870 34 E CB 0.397 30.113 29.700 0.028 0.000 0.944 34 E HN 0.302 nan 8.360 nan 0.000 0.492 35 V N 2.294 122.221 119.914 0.023 0.000 3.020 35 V HA -0.280 3.840 4.120 -0.000 0.000 0.266 35 V C 0.725 176.830 176.094 0.018 0.000 1.583 35 V CA 1.684 63.996 62.300 0.021 0.000 1.531 35 V CB -0.178 31.658 31.823 0.022 0.000 0.913 35 V HN 0.609 nan 8.190 nan 0.000 0.530 36 R N 2.818 123.328 120.500 0.017 0.000 3.824 36 R HA -0.201 4.139 4.340 -0.000 0.000 0.502 36 R C -0.448 175.860 176.300 0.013 0.000 0.241 36 R CA 1.216 57.325 56.100 0.015 0.000 1.568 36 R CB -0.636 29.673 30.300 0.015 0.000 1.045 36 R HN 1.205 nan 8.270 nan 0.000 0.545 37 Q N -0.230 119.577 119.800 0.011 0.000 3.439 37 Q HA 0.216 4.555 4.340 -0.000 0.000 0.168 37 Q C -2.706 173.298 176.000 0.007 0.000 0.875 37 Q CA -0.543 55.265 55.803 0.009 0.000 1.344 37 Q CB 0.477 29.221 28.738 0.011 0.000 1.442 37 Q HN 0.521 nan 8.270 nan 0.000 0.648 38 P HA 0.389 nan 4.420 nan 0.000 0.281 38 P C 0.238 177.540 177.300 0.002 0.000 1.249 38 P CA -0.561 62.542 63.100 0.005 0.000 0.810 38 P CB 0.857 32.560 31.700 0.005 0.000 1.008 39 I N -1.139 119.432 120.570 0.001 0.000 3.812 39 I HA 0.203 4.372 4.170 -0.000 0.000 0.319 39 I C 0.123 176.238 176.117 -0.003 0.000 1.353 39 I CA -0.861 60.439 61.300 -0.001 0.000 1.170 39 I CB -1.300 36.700 38.000 0.000 0.000 1.057 39 I HN 0.233 nan 8.210 nan 0.000 0.411 40 S N -0.046 115.652 115.700 -0.003 0.000 2.672 40 S HA 0.869 5.339 4.470 -0.000 0.000 0.291 40 S C -0.797 173.799 174.600 -0.007 0.000 1.145 40 S CA -0.668 57.528 58.200 -0.005 0.000 1.013 40 S CB 1.784 64.982 63.200 -0.004 0.000 1.017 40 S HN 0.429 nan 8.310 nan 0.000 0.487 41 V N 3.554 123.462 119.914 -0.011 0.000 3.106 41 V HA 0.501 4.620 4.120 -0.000 0.000 0.280 41 V C -2.074 174.008 176.094 -0.020 0.000 1.525 41 V CA -0.837 61.455 62.300 -0.014 0.000 0.999 41 V CB 1.874 33.688 31.823 -0.014 0.000 1.186 41 V HN 1.040 nan 8.190 nan 0.000 0.448 42 I N 6.154 126.710 120.570 -0.023 0.000 2.382 42 I HA 0.456 4.626 4.170 -0.000 0.000 0.286 42 I C -2.354 173.742 176.117 -0.035 0.000 1.002 42 I CA -2.035 59.249 61.300 -0.028 0.000 1.135 42 I CB 2.162 40.145 38.000 -0.028 0.000 1.288 42 I HN 0.480 nan 8.210 nan 0.000 0.448 43 P HA -0.018 nan 4.420 nan 0.000 0.271 43 P C 0.512 177.772 177.300 -0.067 0.000 1.233 43 P CA 0.287 63.351 63.100 -0.059 0.000 0.795 43 P CB 0.507 32.167 31.700 -0.065 0.000 0.936 44 T N -3.720 110.774 114.554 -0.099 0.000 3.111 44 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 44 T C 1.143 175.704 174.700 -0.232 0.000 0.983 44 T CA 0.267 62.299 62.100 -0.113 0.000 0.900 44 T CB -0.497 68.314 68.868 -0.094 0.000 1.132 44 T HN 0.647 nan 8.240 nan 0.000 0.531 45 G N 0.917 109.556 108.800 -0.267 0.000 2.179 45 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.260 45 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.260 45 G C 0.131 174.754 174.900 -0.460 0.000 0.977 45 G CA 0.172 45.004 45.100 -0.447 0.000 0.641 45 G HN 1.127 nan 8.290 nan 0.000 0.533 46 S N -0.296 115.193 115.700 -0.352 0.000 2.664 46 S HA 0.516 4.985 4.470 -0.000 0.000 0.262 46 S C 1.139 175.651 174.600 -0.147 0.000 1.229 46 S CA 0.125 58.148 58.200 -0.294 0.000 1.151 46 S CB 0.612 63.574 63.200 -0.396 0.000 1.054 46 S HN 0.955 nan 8.310 nan 0.000 0.483 47 I N 4.948 125.440 120.570 -0.131 0.000 2.315 47 I HA -0.091 4.078 4.170 -0.000 0.000 0.251 47 I C 2.294 178.370 176.117 -0.069 0.000 1.125 47 I CA 2.010 63.249 61.300 -0.102 0.000 1.392 47 I CB -0.444 37.484 38.000 -0.119 0.000 1.065 47 I HN 0.698 nan 8.210 nan 0.000 0.424 48 S N -0.175 115.502 115.700 -0.038 0.000 2.359 48 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 48 S C 1.988 176.612 174.600 0.041 0.000 1.035 48 S CA 1.841 60.049 58.200 0.013 0.000 1.018 48 S CB -0.556 62.690 63.200 0.076 0.000 0.876 48 S HN 0.491 nan 8.310 nan 0.000 0.448 49 L N 1.543 122.805 121.223 0.066 0.000 2.240 49 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 49 L C 1.710 178.589 176.870 0.015 0.000 1.106 49 L CA 1.673 56.556 54.840 0.072 0.000 0.793 49 L CB -0.649 41.486 42.059 0.127 0.000 0.927 49 L HN 0.212 nan 8.230 nan 0.000 0.446 50 D N -0.390 119.999 120.400 -0.018 0.000 2.117 50 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 50 D C 2.133 178.424 176.300 -0.016 0.000 0.982 50 D CA 1.990 55.973 54.000 -0.027 0.000 0.828 50 D CB -0.067 40.704 40.800 -0.048 0.000 0.967 50 D HN 0.430 nan 8.370 nan 0.000 0.464 51 V N -0.962 118.942 119.914 -0.016 0.000 3.141 51 V HA 0.128 4.247 4.120 -0.000 0.000 0.265 51 V C 2.133 178.234 176.094 0.011 0.000 1.126 51 V CA 1.248 63.545 62.300 -0.004 0.000 1.141 51 V CB -0.535 31.283 31.823 -0.010 0.000 0.743 51 V HN 0.061 nan 8.190 nan 0.000 0.492 52 A N 0.677 123.505 122.820 0.013 0.000 1.935 52 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 52 A C 2.087 179.675 177.584 0.008 0.000 1.178 52 A CA 1.228 53.276 52.037 0.019 0.000 0.640 52 A CB -0.446 18.570 19.000 0.027 0.000 0.825 52 A HN 0.533 nan 8.150 nan 0.000 0.447 53 L N -1.014 120.210 121.223 0.002 0.000 2.376 53 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 53 L C 1.937 178.803 176.870 -0.007 0.000 1.133 53 L CA 0.733 55.569 54.840 -0.007 0.000 0.816 53 L CB -0.398 41.656 42.059 -0.009 0.000 0.933 53 L HN 0.589 nan 8.230 nan 0.000 0.449 54 G N 1.090 109.890 108.800 0.000 0.000 2.184 54 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.264 54 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.264 54 G C 0.788 175.690 174.900 0.003 0.000 0.975 54 G CA 0.590 45.693 45.100 0.005 0.000 0.642 54 G HN 0.583 nan 8.290 nan 0.000 0.536 55 I N -4.329 116.240 120.570 -0.002 0.000 4.390 55 I HA 0.567 4.736 4.170 -0.000 0.000 0.334 55 I C 1.198 177.310 176.117 -0.008 0.000 1.379 55 I CA 0.315 61.614 61.300 -0.003 0.000 1.197 55 I CB 0.591 38.589 38.000 -0.003 0.000 1.396 55 I HN 1.264 nan 8.210 nan 0.000 0.511 56 G N 1.359 110.152 108.800 -0.012 0.000 2.272 56 G HA2 0.188 4.148 3.960 -0.000 0.000 0.280 56 G HA3 0.188 4.148 3.960 -0.000 0.000 0.280 56 G C 0.426 175.311 174.900 -0.026 0.000 1.067 56 G CA 0.186 45.274 45.100 -0.021 0.000 0.902 56 G HN 1.647 nan 8.290 nan 0.000 0.500 57 G N -1.734 107.052 108.800 -0.024 0.000 2.347 57 G HA2 0.365 4.325 3.960 -0.000 0.000 0.477 57 G HA3 0.365 4.325 3.960 -0.000 0.000 0.477 57 G C -0.380 174.508 174.900 -0.020 0.000 1.349 57 G CA -0.546 44.538 45.100 -0.027 0.000 1.000 57 G HN 1.089 nan 8.290 nan 0.000 0.605 58 L N 2.386 123.596 121.223 -0.022 0.000 2.418 58 L HA 0.317 4.657 4.340 -0.000 0.000 0.274 58 L C -1.315 175.546 176.870 -0.014 0.000 1.135 58 L CA -1.394 53.436 54.840 -0.017 0.000 0.870 58 L CB 0.765 42.811 42.059 -0.022 0.000 1.154 58 L HN 0.409 nan 8.230 nan 0.000 0.462 59 P HA 0.029 nan 4.420 nan 0.000 0.265 59 P C -0.876 176.421 177.300 -0.005 0.000 1.193 59 P CA -0.044 63.054 63.100 -0.003 0.000 0.765 59 P CB 0.600 32.302 31.700 0.003 0.000 0.823 60 R N 1.830 122.327 120.500 -0.005 0.000 2.357 60 R HA 0.475 4.814 4.340 -0.000 0.000 0.296 60 R C 1.359 177.659 176.300 -0.000 0.000 1.052 60 R CA 0.245 56.340 56.100 -0.008 0.000 0.988 60 R CB 0.413 30.708 30.300 -0.010 0.000 1.025 60 R HN 0.823 nan 8.270 nan 0.000 0.469 61 G N 1.444 110.243 108.800 -0.001 0.000 2.232 61 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 61 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 61 G C 0.180 175.091 174.900 0.019 0.000 0.996 61 G CA -0.426 44.678 45.100 0.007 0.000 0.626 61 G HN 0.406 nan 8.290 nan 0.000 0.509 62 R N -0.077 120.435 120.500 0.021 0.000 2.608 62 R HA 0.722 5.062 4.340 -0.000 0.000 0.255 62 R C -0.060 176.266 176.300 0.045 0.000 1.086 62 R CA -0.511 55.613 56.100 0.040 0.000 1.125 62 R CB 1.141 31.463 30.300 0.038 0.000 1.193 62 R HN 0.491 nan 8.270 nan 0.000 0.553 63 V N 2.415 122.380 119.914 0.085 0.000 2.427 63 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 63 V C -0.302 175.865 176.094 0.121 0.000 1.034 63 V CA -0.601 61.772 62.300 0.123 0.000 0.893 63 V CB 1.055 33.010 31.823 0.219 0.000 0.982 63 V HN 0.494 nan 8.190 nan 0.000 0.452 64 I N 5.661 126.289 120.570 0.097 0.000 2.474 64 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 64 I C -0.341 175.864 176.117 0.147 0.000 1.005 64 I CA -0.520 60.831 61.300 0.086 0.000 1.113 64 I CB 2.017 40.029 38.000 0.020 0.000 1.289 64 I HN 0.657 nan 8.210 nan 0.000 0.436 65 E N 6.821 127.108 120.200 0.146 0.000 2.176 65 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 65 E C -1.474 175.196 176.600 0.117 0.000 0.893 65 E CA -0.582 55.930 56.400 0.187 0.000 0.761 65 E CB 1.719 31.543 29.700 0.207 0.000 1.133 65 E HN 0.497 nan 8.360 nan 0.000 0.409 66 I N 6.100 126.734 120.570 0.107 0.000 2.448 66 I HA 0.277 4.447 4.170 -0.000 0.000 0.281 66 I C -0.996 175.153 176.117 0.053 0.000 1.027 66 I CA -0.911 60.392 61.300 0.006 0.000 1.111 66 I CB 0.534 38.540 38.000 0.009 0.000 1.236 66 I HN 0.491 nan 8.210 nan 0.000 0.452 67 Y N 4.286 124.608 120.300 0.037 0.000 2.621 67 Y HA 1.011 5.561 4.550 -0.000 0.000 0.334 67 Y C 0.052 175.967 175.900 0.026 0.000 1.074 67 Y CA -1.492 56.626 58.100 0.031 0.000 1.149 67 Y CB 1.804 40.275 38.460 0.018 0.000 1.302 67 Y HN 0.603 nan 8.280 nan 0.000 0.501 68 G N 0.464 109.421 108.800 0.261 0.000 2.358 68 G HA2 0.344 4.304 3.960 -0.000 0.000 0.303 68 G HA3 0.344 4.304 3.960 -0.000 0.000 0.303 68 G C -3.532 171.437 174.900 0.115 0.000 1.537 68 G CA -1.364 43.831 45.100 0.157 0.000 0.928 68 G HN 0.520 nan 8.290 nan 0.000 0.656 69 P HA 0.151 nan 4.420 nan 0.000 0.266 69 P C 0.526 177.855 177.300 0.048 0.000 1.193 69 P CA 0.228 63.363 63.100 0.057 0.000 0.770 69 P CB 0.471 32.196 31.700 0.042 0.000 0.836 70 E N 0.989 121.214 120.200 0.041 0.000 2.492 70 E HA -0.069 4.281 4.350 -0.000 0.000 0.266 70 E C 0.332 176.951 176.600 0.031 0.000 1.187 70 E CA 0.663 57.085 56.400 0.037 0.000 1.036 70 E CB -0.123 29.594 29.700 0.028 0.000 0.994 70 E HN 0.374 nan 8.360 nan 0.000 0.468 71 S N -0.228 115.490 115.700 0.030 0.000 3.486 71 S HA -0.195 4.275 4.470 -0.000 0.000 0.371 71 S C 0.599 175.218 174.600 0.031 0.000 1.001 71 S CA 0.861 59.076 58.200 0.025 0.000 1.164 71 S CB -1.362 61.844 63.200 0.010 0.000 0.911 71 S HN 0.633 nan 8.310 nan 0.000 0.472 72 S N -1.329 114.395 115.700 0.041 0.000 2.629 72 S HA 0.547 5.017 4.470 -0.000 0.000 0.236 72 S C 1.363 176.001 174.600 0.063 0.000 1.010 72 S CA 0.565 58.786 58.200 0.036 0.000 0.981 72 S CB 1.046 64.257 63.200 0.018 0.000 0.919 72 S HN 1.779 nan 8.310 nan 0.000 0.514 73 G N 1.527 110.387 108.800 0.100 0.000 2.253 73 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.209 73 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.209 73 G C 0.815 175.811 174.900 0.159 0.000 0.997 73 G CA 0.164 45.363 45.100 0.165 0.000 0.640 73 G HN 0.389 nan 8.290 nan 0.000 0.496 74 K N 1.150 121.615 120.400 0.108 0.000 1.998 74 K HA -0.173 4.147 4.320 -0.000 0.000 0.228 74 K C 2.855 179.512 176.600 0.096 0.000 1.053 74 K CA 3.089 59.430 56.287 0.090 0.000 0.988 74 K CB -1.300 31.241 32.500 0.069 0.000 0.735 74 K HN 0.779 nan 8.250 nan 0.000 0.448 75 T N -1.736 112.879 114.554 0.102 0.000 2.778 75 T HA -0.191 4.158 4.350 -0.000 0.000 0.269 75 T C 1.985 176.760 174.700 0.125 0.000 1.050 75 T CA 2.048 64.216 62.100 0.114 0.000 1.137 75 T CB -1.014 67.949 68.868 0.158 0.000 0.860 75 T HN 0.197 nan 8.240 nan 0.000 0.468 76 T N 1.695 116.346 114.554 0.161 0.000 2.720 76 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 76 T C 2.109 176.869 174.700 0.100 0.000 1.037 76 T CA 1.382 63.572 62.100 0.149 0.000 1.144 76 T CB -0.614 68.397 68.868 0.239 0.000 0.864 76 T HN 0.318 nan 8.240 nan 0.000 0.444 77 V N 1.623 121.618 119.914 0.135 0.000 2.343 77 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 77 V C 2.860 178.992 176.094 0.064 0.000 1.051 77 V CA 1.621 63.984 62.300 0.104 0.000 1.036 77 V CB -1.198 30.684 31.823 0.098 0.000 0.654 77 V HN 0.525 nan 8.190 nan 0.000 0.451 78 A N -0.083 122.760 122.820 0.038 0.000 1.902 78 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 78 A C 2.214 179.796 177.584 -0.005 0.000 1.181 78 A CA 1.671 53.708 52.037 -0.002 0.000 0.623 78 A CB -0.519 18.464 19.000 -0.029 0.000 0.818 78 A HN 0.495 nan 8.150 nan 0.000 0.443 79 L N -1.312 119.903 121.223 -0.013 0.000 2.046 79 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 79 L C 2.701 179.499 176.870 -0.121 0.000 1.077 79 L CA 1.313 56.113 54.840 -0.066 0.000 0.747 79 L CB -0.866 41.106 42.059 -0.143 0.000 0.896 79 L HN 0.471 nan 8.230 nan 0.000 0.432 80 H N -0.014 119.007 119.070 -0.081 0.000 2.293 80 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 80 H C 2.327 177.606 175.328 -0.082 0.000 1.082 80 H CA 1.503 57.487 56.048 -0.105 0.000 1.308 80 H CB -0.289 29.388 29.762 -0.142 0.000 1.375 80 H HN 0.346 nan 8.280 nan 0.000 0.495 81 A N 0.902 123.755 122.820 0.056 0.000 1.909 81 A HA -0.231 4.088 4.320 -0.000 0.000 0.221 81 A C 2.910 180.490 177.584 -0.007 0.000 1.223 81 A CA 2.668 54.707 52.037 0.004 0.000 0.658 81 A CB -1.161 17.828 19.000 -0.018 0.000 0.831 81 A HN 0.226 nan 8.150 nan 0.000 0.462 82 V N -0.357 119.550 119.914 -0.010 0.000 2.220 82 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 82 V C 3.056 179.143 176.094 -0.012 0.000 1.049 82 V CA 2.263 64.557 62.300 -0.010 0.000 1.003 82 V CB -1.616 30.211 31.823 0.008 0.000 0.634 82 V HN 0.729 nan 8.190 nan 0.000 0.444 83 A N 0.736 123.544 122.820 -0.020 0.000 1.944 83 A HA -0.374 3.946 4.320 -0.000 0.000 0.222 83 A C 2.044 179.621 177.584 -0.012 0.000 1.237 83 A CA 2.736 54.761 52.037 -0.020 0.000 0.668 83 A CB -0.959 18.034 19.000 -0.012 0.000 0.830 83 A HN 0.691 nan 8.150 nan 0.000 0.471 84 N N -0.013 118.684 118.700 -0.006 0.000 2.047 84 N HA -0.086 4.654 4.740 -0.000 0.000 0.193 84 N C 1.916 177.414 175.510 -0.019 0.000 1.055 84 N CA 1.668 54.708 53.050 -0.016 0.000 0.847 84 N CB -0.874 37.599 38.487 -0.023 0.000 1.038 84 N HN 0.485 nan 8.380 nan 0.000 0.427 85 A N 0.851 123.659 122.820 -0.019 0.000 2.234 85 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 85 A C 2.104 179.678 177.584 -0.017 0.000 1.167 85 A CA 1.304 53.329 52.037 -0.019 0.000 0.698 85 A CB -0.487 18.500 19.000 -0.022 0.000 0.779 85 A HN 0.474 nan 8.150 nan 0.000 0.475 86 Q N -1.264 118.527 119.800 -0.016 0.000 2.304 86 Q HA 0.211 4.551 4.340 -0.000 0.000 0.204 86 Q C 2.046 178.036 176.000 -0.016 0.000 0.936 86 Q CA 0.732 56.526 55.803 -0.015 0.000 0.878 86 Q CB -0.154 28.575 28.738 -0.014 0.000 0.983 86 Q HN 0.535 nan 8.270 nan 0.000 0.516 87 A N 0.406 123.215 122.820 -0.018 0.000 2.125 87 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 87 A C 1.539 179.112 177.584 -0.018 0.000 1.156 87 A CA 1.226 53.252 52.037 -0.019 0.000 0.671 87 A CB -0.352 18.635 19.000 -0.022 0.000 0.794 87 A HN 0.387 nan 8.150 nan 0.000 0.459 88 A N -1.480 121.330 122.820 -0.018 0.000 3.012 88 A HA 0.505 4.825 4.320 -0.000 0.000 0.295 88 A C 1.541 179.116 177.584 -0.014 0.000 1.338 88 A CA 0.762 52.789 52.037 -0.016 0.000 0.981 88 A CB -1.170 17.820 19.000 -0.017 0.000 1.091 88 A HN 1.748 nan 8.150 nan 0.000 0.602 89 G N -0.047 108.745 108.800 -0.014 0.000 3.909 89 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.218 89 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.218 89 G C 1.122 176.015 174.900 -0.011 0.000 1.404 89 G CA 0.165 45.257 45.100 -0.012 0.000 0.905 89 G HN 1.752 nan 8.290 nan 0.000 0.589 90 G N 0.502 109.295 108.800 -0.012 0.000 2.630 90 G HA2 0.439 4.399 3.960 -0.000 0.000 0.236 90 G HA3 0.439 4.399 3.960 -0.000 0.000 0.236 90 G C 0.164 175.058 174.900 -0.011 0.000 1.248 90 G CA 0.438 45.531 45.100 -0.012 0.000 0.844 90 G HN 0.928 nan 8.290 nan 0.000 0.588 91 I N 0.315 120.879 120.570 -0.010 0.000 2.750 91 I HA 0.589 4.759 4.170 -0.000 0.000 0.308 91 I C 0.509 176.622 176.117 -0.006 0.000 1.016 91 I CA -0.955 60.341 61.300 -0.007 0.000 1.098 91 I CB 2.120 40.117 38.000 -0.004 0.000 1.279 91 I HN 0.582 nan 8.210 nan 0.000 0.454 92 A N 3.186 126.007 122.820 0.001 0.000 2.356 92 A HA 0.919 5.239 4.320 -0.000 0.000 0.323 92 A C -0.793 176.807 177.584 0.026 0.000 1.119 92 A CA -0.571 51.469 52.037 0.005 0.000 0.790 92 A CB 1.540 20.545 19.000 0.009 0.000 1.273 92 A HN 0.799 nan 8.150 nan 0.000 0.452 93 A N 0.683 123.516 122.820 0.021 0.000 2.365 93 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 93 A C -1.217 176.417 177.584 0.083 0.000 1.091 93 A CA -0.368 51.700 52.037 0.051 0.000 0.763 93 A CB 0.727 19.738 19.000 0.020 0.000 1.248 93 A HN 1.275 nan 8.150 nan 0.000 0.442 94 F N 2.985 122.917 119.950 -0.030 0.000 2.500 94 F HA 0.547 5.074 4.527 -0.001 0.000 0.349 94 F C -1.086 174.709 175.800 -0.008 0.000 1.127 94 F CA -0.916 57.069 58.000 -0.025 0.000 0.998 94 F CB 0.971 39.960 39.000 -0.018 0.000 1.237 94 F HN 0.372 nan 8.300 nan 0.000 0.439 95 I N 5.240 125.930 120.570 0.200 0.000 2.278 95 I HA 0.115 4.284 4.170 -0.000 0.000 0.296 95 I C 0.034 176.334 176.117 0.305 0.000 1.121 95 I CA -0.159 61.262 61.300 0.201 0.000 1.267 95 I CB -0.051 37.999 38.000 0.084 0.000 1.447 95 I HN 0.425 nan 8.210 nan 0.000 0.509 96 D N 4.928 125.559 120.400 0.386 0.000 2.350 96 D HA 0.511 5.151 4.640 -0.000 0.000 0.249 96 D C 0.487 176.964 176.300 0.294 0.000 1.119 96 D CA 0.115 54.344 54.000 0.382 0.000 0.886 96 D CB 1.444 42.378 40.800 0.224 0.000 1.195 96 D HN 0.587 nan 8.370 nan 0.000 0.437 97 A N 3.767 126.753 122.820 0.277 0.000 2.480 97 A HA 0.076 4.396 4.320 -0.000 0.000 0.191 97 A C 1.392 178.983 177.584 0.011 0.000 1.503 97 A CA -0.260 51.875 52.037 0.163 0.000 1.110 97 A CB 0.263 19.329 19.000 0.110 0.000 1.401 97 A HN 0.472 nan 8.150 nan 0.000 0.533 98 E N 0.134 120.395 120.200 0.102 0.000 2.216 98 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 98 E C -0.536 176.095 176.600 0.051 0.000 0.973 98 E CA 0.639 57.051 56.400 0.020 0.000 0.851 98 E CB -0.289 29.469 29.700 0.096 0.000 0.804 98 E HN 0.767 nan 8.360 nan 0.000 0.477 99 H N -0.876 118.228 119.070 0.057 0.000 2.880 99 H HA -0.145 4.411 4.556 -0.000 0.000 0.304 99 H C -0.331 175.002 175.328 0.007 0.000 1.259 99 H CA 0.106 56.166 56.048 0.020 0.000 1.153 99 H CB -1.421 28.349 29.762 0.014 0.000 1.395 99 H HN 0.151 nan 8.280 nan 0.000 0.420 100 A N 1.283 124.177 122.820 0.123 0.000 3.300 100 A HA 0.506 4.826 4.320 -0.000 0.000 0.300 100 A C -0.708 176.899 177.584 0.038 0.000 1.099 100 A CA -0.452 51.624 52.037 0.065 0.000 0.846 100 A CB 0.624 19.661 19.000 0.063 0.000 1.255 100 A HN 0.169 nan 8.150 nan 0.000 0.519 101 L N 0.666 121.875 121.223 -0.022 0.000 2.354 101 L HA 0.773 5.113 4.340 -0.000 0.000 0.269 101 L C -1.117 175.726 176.870 -0.045 0.000 1.005 101 L CA -0.148 54.651 54.840 -0.070 0.000 0.819 101 L CB 1.951 43.855 42.059 -0.258 0.000 1.311 101 L HN 0.411 nan 8.230 nan 0.000 0.423 102 D N 4.150 124.548 120.400 -0.002 0.000 2.469 102 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 102 D C -2.279 174.046 176.300 0.041 0.000 1.173 102 D CA -1.601 52.408 54.000 0.015 0.000 0.882 102 D CB 2.571 43.385 40.800 0.023 0.000 1.129 102 D HN 0.292 nan 8.370 nan 0.000 0.549 103 P HA -0.067 nan 4.420 nan 0.000 0.218 103 P C 0.850 178.156 177.300 0.009 0.000 1.149 103 P CA 0.934 64.023 63.100 -0.018 0.000 0.817 103 P CB 0.429 32.103 31.700 -0.045 0.000 0.785 104 E N -1.982 118.235 120.200 0.029 0.000 2.209 104 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 104 E C 1.696 178.344 176.600 0.081 0.000 0.993 104 E CA 1.005 57.428 56.400 0.038 0.000 0.819 104 E CB -0.509 29.215 29.700 0.040 0.000 0.745 104 E HN 0.385 nan 8.360 nan 0.000 0.477 105 Y N 1.135 121.409 120.300 -0.044 0.000 2.177 105 Y HA 0.067 4.616 4.550 -0.000 0.000 0.291 105 Y C 2.407 178.267 175.900 -0.067 0.000 1.117 105 Y CA 0.991 59.063 58.100 -0.048 0.000 1.114 105 Y CB -0.640 37.796 38.460 -0.040 0.000 1.017 105 Y HN -0.047 nan 8.280 nan 0.000 0.505 106 A N 0.795 123.596 122.820 -0.032 0.000 1.997 106 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 106 A C 2.257 179.732 177.584 -0.181 0.000 1.172 106 A CA 3.047 54.993 52.037 -0.152 0.000 0.645 106 A CB -1.348 17.624 19.000 -0.047 0.000 0.813 106 A HN 0.532 nan 8.150 nan 0.000 0.454 107 K N 0.056 120.388 120.400 -0.114 0.000 2.007 107 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 107 K C 2.038 178.567 176.600 -0.119 0.000 1.047 107 K CA 1.652 57.883 56.287 -0.094 0.000 0.937 107 K CB -0.719 31.750 32.500 -0.051 0.000 0.718 107 K HN 0.636 nan 8.250 nan 0.000 0.438 108 K N 0.398 120.724 120.400 -0.123 0.000 2.059 108 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 108 K C 2.278 178.777 176.600 -0.169 0.000 1.050 108 K CA 1.734 57.951 56.287 -0.117 0.000 0.927 108 K CB -0.627 31.820 32.500 -0.087 0.000 0.714 108 K HN 0.313 nan 8.250 nan 0.000 0.447 109 L N -0.793 120.238 121.223 -0.321 0.000 2.043 109 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 109 L C 1.590 178.360 176.870 -0.166 0.000 1.075 109 L CA 1.594 56.220 54.840 -0.358 0.000 0.752 109 L CB -0.404 41.232 42.059 -0.704 0.000 0.891 109 L HN 0.631 nan 8.230 nan 0.000 0.432 110 G N -1.598 107.112 108.800 -0.150 0.000 2.407 110 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.210 110 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.210 110 G C -0.249 174.607 174.900 -0.073 0.000 1.015 110 G CA -0.405 44.647 45.100 -0.081 0.000 0.807 110 G HN 0.005 nan 8.290 nan 0.000 0.539 111 V N 0.923 120.781 119.914 -0.092 0.000 2.546 111 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 111 V C 0.330 176.395 176.094 -0.049 0.000 1.050 111 V CA -0.021 62.241 62.300 -0.063 0.000 0.981 111 V CB 1.800 33.586 31.823 -0.063 0.000 0.990 111 V HN 0.307 nan 8.190 nan 0.000 0.474 112 D N 2.672 123.052 120.400 -0.034 0.000 2.639 112 D HA 0.142 4.782 4.640 -0.000 0.000 0.233 112 D C 1.569 177.853 176.300 -0.027 0.000 1.161 112 D CA 0.334 54.316 54.000 -0.029 0.000 1.003 112 D CB 0.586 41.372 40.800 -0.023 0.000 1.034 112 D HN 0.756 nan 8.370 nan 0.000 0.514 113 T N -0.510 114.023 114.554 -0.034 0.000 2.624 113 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 113 T C 1.396 176.077 174.700 -0.033 0.000 1.041 113 T CA 1.231 63.309 62.100 -0.038 0.000 1.159 113 T CB -0.237 68.603 68.868 -0.047 0.000 0.863 113 T HN 0.250 nan 8.240 nan 0.000 0.434 114 D N 2.041 122.423 120.400 -0.030 0.000 2.362 114 D HA -0.075 4.565 4.640 -0.000 0.000 0.215 114 D C 1.549 177.836 176.300 -0.021 0.000 0.978 114 D CA 1.583 55.567 54.000 -0.026 0.000 0.921 114 D CB -0.267 40.519 40.800 -0.023 0.000 0.895 114 D HN 0.738 nan 8.370 nan 0.000 0.494 115 S N -0.503 115.185 115.700 -0.019 0.000 2.809 115 S HA 0.267 4.737 4.470 -0.000 0.000 0.248 115 S C -0.022 174.573 174.600 -0.009 0.000 1.071 115 S CA -0.726 57.466 58.200 -0.014 0.000 1.059 115 S CB 0.124 63.317 63.200 -0.013 0.000 0.923 115 S HN 0.100 nan 8.310 nan 0.000 0.516 116 L N 1.933 123.149 121.223 -0.011 0.000 2.307 116 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 116 L C -0.989 175.884 176.870 0.005 0.000 1.023 116 L CA -1.200 53.641 54.840 0.002 0.000 0.810 116 L CB 1.452 43.510 42.059 -0.002 0.000 1.231 116 L HN 0.335 nan 8.230 nan 0.000 0.423 117 L N 6.196 127.434 121.223 0.025 0.000 2.295 117 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 117 L C -0.467 176.436 176.870 0.055 0.000 1.079 117 L CA -0.438 54.419 54.840 0.028 0.000 0.830 117 L CB 1.014 43.090 42.059 0.028 0.000 1.200 117 L HN 0.346 nan 8.230 nan 0.000 0.438 118 V N 2.383 122.310 119.914 0.023 0.000 2.483 118 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 118 V C 0.142 176.255 176.094 0.031 0.000 1.035 118 V CA -0.376 61.938 62.300 0.023 0.000 0.896 118 V CB 1.860 33.635 31.823 -0.080 0.000 0.986 118 V HN 0.745 nan 8.190 nan 0.000 0.447 119 S N 3.248 118.992 115.700 0.073 0.000 2.594 119 S HA 0.461 4.931 4.470 -0.000 0.000 0.296 119 S C -0.666 173.978 174.600 0.073 0.000 1.124 119 S CA -0.620 57.616 58.200 0.060 0.000 1.011 119 S CB 1.483 64.724 63.200 0.070 0.000 1.016 119 S HN 0.777 nan 8.310 nan 0.000 0.485 120 Q N 3.921 123.744 119.800 0.037 0.000 2.842 120 Q HA 0.298 4.638 4.340 -0.000 0.000 0.323 120 Q C -2.335 173.714 176.000 0.081 0.000 1.111 120 Q CA -1.720 54.112 55.803 0.048 0.000 1.047 120 Q CB 0.661 29.351 28.738 -0.081 0.000 1.280 120 Q HN 0.490 nan 8.270 nan 0.000 0.475 121 P HA -0.145 nan 4.420 nan 0.000 0.272 121 P C 0.022 177.381 177.300 0.098 0.000 1.225 121 P CA 0.408 63.560 63.100 0.087 0.000 0.800 121 P CB 0.819 32.572 31.700 0.088 0.000 0.894 122 D N -1.719 118.723 120.400 0.071 0.000 2.716 122 D HA 0.016 4.656 4.640 -0.000 0.000 0.273 122 D C 0.615 176.945 176.300 0.051 0.000 1.024 122 D CA 1.000 55.039 54.000 0.065 0.000 0.944 122 D CB -0.128 40.700 40.800 0.047 0.000 1.186 122 D HN 0.470 nan 8.370 nan 0.000 0.485 123 T N -2.266 112.314 114.554 0.043 0.000 2.945 123 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 123 T C 1.287 176.010 174.700 0.038 0.000 1.025 123 T CA -0.449 61.671 62.100 0.034 0.000 1.039 123 T CB 2.027 70.911 68.868 0.026 0.000 1.068 123 T HN -0.041 nan 8.240 nan 0.000 0.497 124 G N -0.135 108.683 108.800 0.030 0.000 2.534 124 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 124 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 124 G C 1.070 175.989 174.900 0.032 0.000 1.128 124 G CA 0.195 45.315 45.100 0.034 0.000 0.784 124 G HN 0.850 nan 8.290 nan 0.000 0.542 125 E N -0.076 120.140 120.200 0.026 0.000 2.033 125 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 125 E C 2.328 178.944 176.600 0.027 0.000 0.979 125 E CA 0.679 57.092 56.400 0.022 0.000 0.802 125 E CB -0.252 29.457 29.700 0.016 0.000 0.763 125 E HN 0.467 nan 8.360 nan 0.000 0.449 126 Q N 0.928 120.745 119.800 0.029 0.000 2.197 126 Q HA -0.221 4.118 4.340 -0.000 0.000 0.207 126 Q C 2.086 178.110 176.000 0.040 0.000 0.984 126 Q CA 1.494 57.316 55.803 0.031 0.000 0.869 126 Q CB -0.112 28.646 28.738 0.033 0.000 0.906 126 Q HN 0.246 nan 8.270 nan 0.000 0.426 127 A N 0.727 123.577 122.820 0.049 0.000 1.873 127 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 127 A C 2.004 179.627 177.584 0.064 0.000 1.186 127 A CA 1.189 53.264 52.037 0.064 0.000 0.616 127 A CB -0.655 18.392 19.000 0.078 0.000 0.823 127 A HN 0.452 nan 8.150 nan 0.000 0.442 128 L N -0.679 120.580 121.223 0.060 0.000 2.275 128 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 128 L C 2.480 179.376 176.870 0.043 0.000 1.119 128 L CA 0.814 55.692 54.840 0.063 0.000 0.790 128 L CB -0.408 41.679 42.059 0.047 0.000 0.919 128 L HN 0.357 nan 8.230 nan 0.000 0.443 129 E N 0.373 120.593 120.200 0.033 0.000 2.060 129 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 129 E C 2.330 178.944 176.600 0.024 0.000 0.974 129 E CA 0.847 57.261 56.400 0.023 0.000 0.808 129 E CB 0.008 29.719 29.700 0.019 0.000 0.768 129 E HN 0.464 nan 8.360 nan 0.000 0.453 130 I N 1.256 121.844 120.570 0.029 0.000 2.335 130 I HA -0.266 3.903 4.170 -0.000 0.000 0.251 130 I C 2.293 178.425 176.117 0.026 0.000 1.129 130 I CA 1.169 62.486 61.300 0.028 0.000 1.402 130 I CB -0.267 37.755 38.000 0.035 0.000 1.069 130 I HN -0.012 nan 8.210 nan 0.000 0.424 131 A N -0.376 122.463 122.820 0.032 0.000 2.021 131 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 131 A C 2.045 179.639 177.584 0.016 0.000 1.163 131 A CA 1.151 53.202 52.037 0.023 0.000 0.676 131 A CB -0.289 18.735 19.000 0.041 0.000 0.818 131 A HN 0.408 nan 8.150 nan 0.000 0.453 132 D N 0.660 121.072 120.400 0.021 0.000 2.128 132 D HA -0.147 4.493 4.640 -0.000 0.000 0.213 132 D C 2.185 178.489 176.300 0.007 0.000 0.983 132 D CA 1.843 55.851 54.000 0.013 0.000 0.889 132 D CB -0.343 40.464 40.800 0.011 0.000 1.018 132 D HN 0.435 nan 8.370 nan 0.000 0.448 133 M N 0.062 119.666 119.600 0.008 0.000 2.419 133 M HA -0.158 4.321 4.480 -0.000 0.000 0.260 133 M C 2.082 178.385 176.300 0.004 0.000 1.073 133 M CA 1.248 56.551 55.300 0.006 0.000 1.056 133 M CB -0.368 32.236 32.600 0.007 0.000 1.394 133 M HN 0.067 nan 8.290 nan 0.000 0.444 134 L N 0.533 121.759 121.223 0.005 0.000 2.068 134 L HA 0.014 4.354 4.340 -0.000 0.000 0.204 134 L C 2.434 179.302 176.870 -0.003 0.000 1.076 134 L CA 1.251 56.093 54.840 0.003 0.000 0.753 134 L CB -0.550 41.512 42.059 0.005 0.000 0.910 134 L HN 0.249 nan 8.230 nan 0.000 0.439 135 V N -0.251 119.660 119.914 -0.005 0.000 2.626 135 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 135 V C 2.638 178.728 176.094 -0.006 0.000 1.067 135 V CA 1.536 63.830 62.300 -0.010 0.000 1.081 135 V CB -0.452 31.363 31.823 -0.013 0.000 0.686 135 V HN 0.531 nan 8.190 nan 0.000 0.468 136 R N 0.777 121.276 120.500 -0.003 0.000 2.148 136 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 136 R C 2.443 178.742 176.300 -0.002 0.000 1.103 136 R CA 1.426 57.525 56.100 -0.002 0.000 0.983 136 R CB -0.543 29.757 30.300 -0.000 0.000 0.874 136 R HN 0.758 nan 8.270 nan 0.000 0.451 137 S N 0.223 115.922 115.700 -0.002 0.000 2.493 137 S HA -0.086 4.383 4.470 -0.000 0.000 0.243 137 S C 1.457 176.056 174.600 -0.003 0.000 0.991 137 S CA 0.697 58.896 58.200 -0.002 0.000 0.957 137 S CB -0.482 62.717 63.200 -0.001 0.000 0.756 137 S HN 0.527 nan 8.310 nan 0.000 0.521 138 G N 0.485 109.282 108.800 -0.004 0.000 2.338 138 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.296 138 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.296 138 G C 0.515 175.412 174.900 -0.005 0.000 1.040 138 G CA 0.229 45.327 45.100 -0.005 0.000 1.004 138 G HN 1.278 nan 8.290 nan 0.000 0.509 139 A N -0.785 122.031 122.820 -0.006 0.000 1.975 139 A HA 0.644 4.964 4.320 -0.000 0.000 0.197 139 A C 1.098 178.676 177.584 -0.009 0.000 1.537 139 A CA 0.345 52.378 52.037 -0.006 0.000 0.972 139 A CB 0.289 19.286 19.000 -0.005 0.000 1.019 139 A HN 0.540 nan 8.150 nan 0.000 0.488 140 L N 1.720 122.937 121.223 -0.011 0.000 2.461 140 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 140 L C 0.231 177.090 176.870 -0.019 0.000 1.197 140 L CA 0.657 55.488 54.840 -0.015 0.000 0.836 140 L CB 0.169 42.216 42.059 -0.019 0.000 1.105 140 L HN 0.334 nan 8.230 nan 0.000 0.477 141 D N 1.141 121.529 120.400 -0.021 0.000 2.369 141 D HA 0.146 4.785 4.640 -0.000 0.000 0.231 141 D C 0.116 176.395 176.300 -0.034 0.000 0.967 141 D CA 0.596 54.582 54.000 -0.023 0.000 0.905 141 D CB 0.527 41.315 40.800 -0.020 0.000 1.044 141 D HN 0.349 nan 8.370 nan 0.000 0.487 142 I N 0.254 120.800 120.570 -0.041 0.000 2.608 142 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 142 I C -1.817 174.254 176.117 -0.077 0.000 1.049 142 I CA -1.058 60.204 61.300 -0.062 0.000 1.063 142 I CB 2.043 40.008 38.000 -0.058 0.000 1.248 142 I HN -0.111 nan 8.210 nan 0.000 0.424 143 I N 7.261 127.757 120.570 -0.124 0.000 2.619 143 I HA 0.661 4.830 4.170 -0.000 0.000 0.292 143 I C -1.937 174.017 176.117 -0.271 0.000 1.100 143 I CA -0.750 60.456 61.300 -0.156 0.000 1.043 143 I CB 1.927 39.844 38.000 -0.138 0.000 1.239 143 I HN 0.456 nan 8.210 nan 0.000 0.420 144 V N 8.112 127.824 119.914 -0.337 0.000 2.656 144 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 144 V C -1.160 174.602 176.094 -0.553 0.000 1.051 144 V CA -0.391 61.612 62.300 -0.494 0.000 0.893 144 V CB 1.996 33.495 31.823 -0.539 0.000 0.999 144 V HN 0.583 nan 8.190 nan 0.000 0.426 145 I N 5.623 125.901 120.570 -0.488 0.000 2.339 145 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 145 I C -0.238 175.788 176.117 -0.152 0.000 0.994 145 I CA -0.139 61.022 61.300 -0.232 0.000 1.191 145 I CB 1.437 39.446 38.000 0.014 0.000 1.343 145 I HN 0.548 nan 8.210 nan 0.000 0.458 146 D N 5.389 125.722 120.400 -0.112 0.000 2.380 146 D HA 0.410 5.050 4.640 -0.000 0.000 0.230 146 D C -0.725 175.634 176.300 0.097 0.000 1.154 146 D CA 0.312 54.314 54.000 0.003 0.000 0.859 146 D CB 0.459 41.352 40.800 0.156 0.000 1.045 146 D HN 0.511 nan 8.370 nan 0.000 0.495 147 S N 1.919 117.679 115.700 0.100 0.000 3.581 147 S HA -0.102 4.367 4.470 -0.000 0.000 0.763 147 S C 1.159 175.819 174.600 0.100 0.000 0.502 147 S CA -0.041 58.218 58.200 0.097 0.000 1.470 147 S CB -1.088 62.156 63.200 0.074 0.000 0.924 147 S HN 0.346 nan 8.310 nan 0.000 1.062 148 V N 1.517 121.490 119.914 0.099 0.000 2.720 148 V HA -0.233 3.886 4.120 -0.000 0.000 0.256 148 V C 2.425 178.526 176.094 0.012 0.000 1.082 148 V CA 2.433 64.755 62.300 0.037 0.000 1.101 148 V CB -0.831 30.985 31.823 -0.012 0.000 0.693 148 V HN 1.037 nan 8.190 nan 0.000 0.479 149 A N 0.064 122.898 122.820 0.024 0.000 1.930 149 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 149 A C 2.062 179.652 177.584 0.010 0.000 1.176 149 A CA 1.135 53.179 52.037 0.011 0.000 0.632 149 A CB -0.381 18.627 19.000 0.013 0.000 0.819 149 A HN 0.560 nan 8.150 nan 0.000 0.445 150 A N -0.875 121.957 122.820 0.020 0.000 2.416 150 A HA 0.486 4.805 4.320 -0.000 0.000 0.252 150 A C 0.239 177.832 177.584 0.015 0.000 1.353 150 A CA -0.004 52.037 52.037 0.007 0.000 0.996 150 A CB -0.578 18.422 19.000 -0.001 0.000 0.961 150 A HN 0.245 nan 8.150 nan 0.000 0.523 151 L N 1.171 122.405 121.223 0.018 0.000 2.828 151 L HA 0.191 4.531 4.340 -0.000 0.000 0.233 151 L C 0.388 177.265 176.870 0.011 0.000 1.250 151 L CA -0.259 54.594 54.840 0.022 0.000 1.125 151 L CB 0.513 42.588 42.059 0.026 0.000 1.432 151 L HN 0.312 nan 8.230 nan 0.000 0.444 152 V N -0.167 119.752 119.914 0.008 0.000 2.655 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.300 152 V C -2.181 173.918 176.094 0.009 0.000 1.044 152 V CA -1.300 61.002 62.300 0.005 0.000 1.095 152 V CB 0.181 32.005 31.823 0.002 0.000 0.952 152 V HN 0.301 nan 8.190 nan 0.000 0.485 153 P HA 0.333 nan 4.420 nan 0.000 0.274 153 P C 0.786 178.091 177.300 0.009 0.000 1.256 153 P CA -0.461 62.643 63.100 0.008 0.000 0.795 153 P CB 0.521 32.224 31.700 0.005 0.000 1.038 154 R N 0.937 121.444 120.500 0.010 0.000 2.096 154 R HA -0.209 4.130 4.340 -0.000 0.000 0.240 154 R C 1.978 178.283 176.300 0.008 0.000 1.139 154 R CA 2.110 58.216 56.100 0.011 0.000 0.952 154 R CB -1.148 29.158 30.300 0.010 0.000 0.854 154 R HN 0.525 nan 8.270 nan 0.000 0.436 155 A N 1.275 124.098 122.820 0.006 0.000 1.852 155 A HA -0.298 4.021 4.320 -0.000 0.000 0.217 155 A C 2.052 179.638 177.584 0.004 0.000 1.215 155 A CA 1.949 53.989 52.037 0.005 0.000 0.641 155 A CB -0.816 18.186 19.000 0.004 0.000 0.838 155 A HN 0.483 nan 8.150 nan 0.000 0.450 156 E N -0.571 119.631 120.200 0.004 0.000 2.097 156 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 156 E C 1.880 178.482 176.600 0.003 0.000 1.000 156 E CA 1.457 57.858 56.400 0.002 0.000 0.804 156 E CB -0.231 29.470 29.700 0.001 0.000 0.740 156 E HN 0.679 nan 8.360 nan 0.000 0.454 157 I N 0.103 120.677 120.570 0.005 0.000 2.676 157 I HA -0.109 4.061 4.170 -0.000 0.000 0.259 157 I C 0.516 176.637 176.117 0.007 0.000 1.194 157 I CA 0.739 62.043 61.300 0.007 0.000 1.473 157 I CB 0.151 38.157 38.000 0.010 0.000 1.096 157 I HN 0.091 nan 8.210 nan 0.000 0.443 168 L N 0.936 122.159 121.223 -0.000 0.000 2.446 168 L HA 0.243 4.583 4.340 -0.000 0.000 0.219 168 L C 2.588 179.458 176.870 -0.001 0.000 1.116 168 L CA 0.838 55.678 54.840 0.000 0.000 0.844 168 L CB 0.067 42.127 42.059 0.001 0.000 0.970 168 L HN 0.305 nan 8.230 nan 0.000 0.457 169 Q N 1.025 120.823 119.800 -0.003 0.000 2.008 169 Q HA 0.016 4.355 4.340 -0.000 0.000 0.196 169 Q C 1.192 177.188 176.000 -0.008 0.000 0.973 169 Q CA 0.956 56.755 55.803 -0.007 0.000 0.826 169 Q CB 0.079 28.811 28.738 -0.010 0.000 0.894 169 Q HN 0.434 nan 8.270 nan 0.000 0.439 170 A N 0.069 122.887 122.820 -0.004 0.000 2.899 170 A HA 0.446 4.765 4.320 -0.000 0.000 0.287 170 A C 0.533 178.124 177.584 0.012 0.000 1.715 170 A CA 0.929 52.969 52.037 0.005 0.000 1.393 170 A CB -0.649 18.357 19.000 0.009 0.000 1.070 170 A HN 0.558 nan 8.150 nan 0.000 0.587 171 R N 0.532 121.039 120.500 0.012 0.000 2.185 171 R HA 0.009 4.349 4.340 -0.000 0.000 0.029 171 R C 1.411 177.715 176.300 0.007 0.000 0.821 171 R CA 0.818 56.926 56.100 0.014 0.000 3.402 171 R CB -1.207 29.098 30.300 0.008 0.000 0.828 171 R HN 1.132 nan 8.270 nan 0.000 0.566 172 L N 1.678 122.900 121.223 -0.001 0.000 1.997 172 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 172 L C 2.398 179.256 176.870 -0.020 0.000 1.074 172 L CA 3.208 58.043 54.840 -0.008 0.000 0.763 172 L CB -0.448 41.606 42.059 -0.009 0.000 0.890 172 L HN 0.587 nan 8.230 nan 0.000 0.434 173 M N -1.016 118.567 119.600 -0.029 0.000 2.066 173 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 173 M C 2.396 178.686 176.300 -0.018 0.000 1.074 173 M CA 1.965 57.231 55.300 -0.056 0.000 1.114 173 M CB -1.691 30.870 32.600 -0.065 0.000 1.306 173 M HN 0.303 nan 8.290 nan 0.000 0.411 174 S N 0.678 116.410 115.700 0.054 0.000 2.401 174 S HA -0.236 4.233 4.470 -0.000 0.000 0.236 174 S C 1.864 176.492 174.600 0.047 0.000 1.058 174 S CA 1.495 59.776 58.200 0.134 0.000 1.151 174 S CB -0.490 62.771 63.200 0.103 0.000 1.049 174 S HN 0.424 nan 8.310 nan 0.000 0.432 175 Q N 1.117 120.925 119.800 0.013 0.000 1.900 175 Q HA -0.185 4.155 4.340 -0.000 0.000 0.219 175 Q C 2.654 178.623 176.000 -0.053 0.000 1.012 175 Q CA 1.873 57.670 55.803 -0.010 0.000 0.876 175 Q CB -1.327 27.407 28.738 -0.006 0.000 0.952 175 Q HN 0.580 nan 8.270 nan 0.000 0.419 176 A N 1.395 124.183 122.820 -0.054 0.000 1.927 176 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 176 A C 2.209 179.712 177.584 -0.135 0.000 1.185 176 A CA 1.758 53.756 52.037 -0.066 0.000 0.639 176 A CB -0.717 18.260 19.000 -0.038 0.000 0.820 176 A HN 0.323 nan 8.150 nan 0.000 0.451 177 L N -0.700 120.381 121.223 -0.237 0.000 2.046 177 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 177 L C 2.627 179.091 176.870 -0.678 0.000 1.077 177 L CA 2.290 56.829 54.840 -0.502 0.000 0.747 177 L CB -1.399 40.212 42.059 -0.745 0.000 0.896 177 L HN 0.609 nan 8.230 nan 0.000 0.432 178 R N 0.862 121.040 120.500 -0.536 0.000 2.075 178 R HA -0.228 4.111 4.340 -0.000 0.000 0.230 178 R C 2.327 178.538 176.300 -0.149 0.000 1.140 178 R CA 2.003 57.937 56.100 -0.278 0.000 0.928 178 R CB -0.255 30.022 30.300 -0.039 0.000 0.834 178 R HN 0.165 nan 8.270 nan 0.000 0.429 179 K N 0.031 120.372 120.400 -0.100 0.000 2.360 179 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 179 K C 1.941 178.508 176.600 -0.055 0.000 1.046 179 K CA 1.728 57.982 56.287 -0.055 0.000 0.940 179 K CB -0.014 32.464 32.500 -0.036 0.000 0.748 179 K HN 0.329 nan 8.250 nan 0.000 0.465 180 M N -0.995 118.553 119.600 -0.087 0.000 2.567 180 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 180 M C 1.831 178.102 176.300 -0.047 0.000 1.180 180 M CA 0.787 56.056 55.300 -0.051 0.000 1.143 180 M CB 0.412 32.998 32.600 -0.023 0.000 1.319 180 M HN 0.033 nan 8.290 nan 0.000 0.490 181 T N 0.058 114.554 114.554 -0.098 0.000 2.962 181 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 181 T C 1.442 176.142 174.700 -0.001 0.000 1.088 181 T CA 1.601 63.676 62.100 -0.042 0.000 1.127 181 T CB -0.460 68.374 68.868 -0.057 0.000 0.883 181 T HN 0.619 nan 8.240 nan 0.000 0.493 182 G N 0.928 109.721 108.800 -0.012 0.000 2.637 182 G HA2 0.026 3.986 3.960 -0.000 0.000 0.215 182 G HA3 0.026 3.986 3.960 -0.000 0.000 0.215 182 G C 1.874 176.778 174.900 0.007 0.000 1.289 182 G CA 1.035 46.138 45.100 0.006 0.000 0.816 182 G HN 0.585 nan 8.290 nan 0.000 0.580 183 A N 0.781 123.601 122.820 0.000 0.000 1.894 183 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 183 A C 2.503 180.089 177.584 0.003 0.000 1.237 183 A CA 2.198 54.236 52.037 0.001 0.000 0.660 183 A CB -0.937 18.062 19.000 -0.002 0.000 0.835 183 A HN 0.449 nan 8.150 nan 0.000 0.461 184 L N -0.882 120.342 121.223 0.003 0.000 2.082 184 L HA -0.379 3.961 4.340 -0.000 0.000 0.223 184 L C 2.909 179.785 176.870 0.009 0.000 1.086 184 L CA 2.242 57.085 54.840 0.004 0.000 0.793 184 L CB -1.414 40.651 42.059 0.011 0.000 0.896 184 L HN 0.747 nan 8.230 nan 0.000 0.441 185 N N -0.209 118.501 118.700 0.017 0.000 2.381 185 N HA -0.166 4.574 4.740 -0.000 0.000 0.182 185 N C 1.490 177.009 175.510 0.014 0.000 1.025 185 N CA 1.762 54.824 53.050 0.020 0.000 0.888 185 N CB -0.793 37.711 38.487 0.029 0.000 0.965 185 N HN 0.641 nan 8.380 nan 0.000 0.438 186 N N -0.408 118.298 118.700 0.010 0.000 2.414 186 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 186 N C 2.270 177.782 175.510 0.004 0.000 1.039 186 N CA 1.133 54.188 53.050 0.007 0.000 0.889 186 N CB -0.036 38.455 38.487 0.006 0.000 1.085 186 N HN 0.506 nan 8.380 nan 0.000 0.442 187 S N 0.575 116.276 115.700 0.002 0.000 2.378 187 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 187 S C 1.805 176.403 174.600 -0.003 0.000 1.052 187 S CA 1.652 59.851 58.200 -0.002 0.000 1.084 187 S CB -1.006 62.191 63.200 -0.004 0.000 0.950 187 S HN 0.579 nan 8.310 nan 0.000 0.440 188 G N -0.114 108.685 108.800 -0.002 0.000 2.159 188 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 188 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 188 G C 0.114 175.009 174.900 -0.009 0.000 0.986 188 G CA 0.200 45.298 45.100 -0.003 0.000 0.651 188 G HN 0.778 nan 8.290 nan 0.000 0.523 189 T N 1.765 116.312 114.554 -0.013 0.000 2.729 189 T HA 0.497 4.846 4.350 -0.000 0.000 0.296 189 T C 0.557 175.240 174.700 -0.028 0.000 0.928 189 T CA 0.832 62.918 62.100 -0.023 0.000 1.045 189 T CB 1.478 70.329 68.868 -0.028 0.000 0.902 189 T HN 0.450 nan 8.240 nan 0.000 0.500 190 T N 2.522 117.055 114.554 -0.034 0.000 2.897 190 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 190 T C -0.203 174.450 174.700 -0.078 0.000 1.004 190 T CA -0.678 61.398 62.100 -0.040 0.000 1.106 190 T CB 0.214 69.061 68.868 -0.035 0.000 0.949 190 T HN 0.692 nan 8.240 nan 0.000 0.520 191 A N 5.402 128.164 122.820 -0.097 0.000 2.343 191 A HA 0.762 5.081 4.320 -0.000 0.000 0.316 191 A C -0.576 176.842 177.584 -0.278 0.000 1.104 191 A CA -0.812 51.099 52.037 -0.210 0.000 0.768 191 A CB 0.832 19.694 19.000 -0.229 0.000 1.213 191 A HN 0.872 nan 8.150 nan 0.000 0.456 192 I N 1.505 121.837 120.570 -0.397 0.000 2.441 192 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 192 I C -1.258 174.519 176.117 -0.566 0.000 0.994 192 I CA -0.385 60.711 61.300 -0.340 0.000 1.144 192 I CB 1.711 39.581 38.000 -0.217 0.000 1.314 192 I HN 0.542 nan 8.210 nan 0.000 0.445 193 F N 5.726 125.654 119.950 -0.037 0.000 2.507 193 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 193 F C -0.287 175.509 175.800 -0.007 0.000 1.116 193 F CA -0.683 57.301 58.000 -0.027 0.000 0.930 193 F CB 1.613 40.616 39.000 0.004 0.000 1.146 193 F HN 0.104 nan 8.300 nan 0.000 0.447 194 I N 3.814 124.487 120.570 0.172 0.000 2.336 194 I HA 0.332 4.501 4.170 -0.000 0.000 0.292 194 I C 0.104 176.306 176.117 0.142 0.000 0.991 194 I CA -0.232 61.143 61.300 0.124 0.000 1.227 194 I CB 0.613 38.656 38.000 0.072 0.000 1.366 194 I HN 0.508 nan 8.210 nan 0.000 0.466 195 N N 3.346 122.137 118.700 0.151 0.000 3.002 195 N HA 0.571 5.311 4.740 -0.000 0.000 0.331 195 N C -0.636 174.952 175.510 0.129 0.000 1.384 195 N CA -0.589 52.539 53.050 0.130 0.000 0.780 195 N CB 1.316 39.886 38.487 0.139 0.000 1.492 195 N HN 0.386 nan 8.380 nan 0.000 0.608 213 G N 0.323 109.101 108.800 -0.036 0.000 3.738 213 G HA2 0.485 4.445 3.960 -0.000 0.000 0.241 213 G HA3 0.485 4.445 3.960 -0.000 0.000 0.241 213 G C 1.127 176.010 174.900 -0.028 0.000 1.068 213 G CA 0.876 45.958 45.100 -0.029 0.000 0.899 213 G HN 0.581 nan 8.290 nan 0.000 0.519 214 G N 2.207 110.981 108.800 -0.044 0.000 3.901 214 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.234 214 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.234 214 G C 1.455 176.348 174.900 -0.012 0.000 0.906 214 G CA 1.781 46.847 45.100 -0.056 0.000 0.722 214 G HN 0.560 nan 8.290 nan 0.000 1.399 215 K N -0.487 119.920 120.400 0.012 0.000 2.382 215 K HA -0.428 3.892 4.320 -0.000 0.000 0.225 215 K C 2.587 179.332 176.600 0.241 0.000 0.701 215 K CA 2.682 59.059 56.287 0.149 0.000 1.137 215 K CB -1.473 31.128 32.500 0.168 0.000 0.818 215 K HN 0.774 nan 8.250 nan 0.000 0.706 216 A N 0.935 123.880 122.820 0.208 0.000 1.970 216 A HA -0.302 4.018 4.320 -0.000 0.000 0.227 216 A C 2.115 179.861 177.584 0.270 0.000 1.568 216 A CA 2.686 54.879 52.037 0.259 0.000 0.813 216 A CB -1.167 17.976 19.000 0.238 0.000 0.833 216 A HN 0.461 nan 8.150 nan 0.000 0.492 217 L N -0.136 121.180 121.223 0.155 0.000 2.089 217 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 217 L C 2.277 179.172 176.870 0.041 0.000 1.079 217 L CA 2.796 57.688 54.840 0.087 0.000 0.758 217 L CB -0.601 41.410 42.059 -0.080 0.000 0.891 217 L HN 0.517 nan 8.230 nan 0.000 0.433 218 K N -1.235 119.124 120.400 -0.068 0.000 2.585 218 K HA -0.159 4.161 4.320 -0.000 0.000 0.194 218 K C 1.204 177.522 176.600 -0.469 0.000 1.037 218 K CA 1.215 57.341 56.287 -0.269 0.000 0.964 218 K CB -0.145 32.126 32.500 -0.382 0.000 0.787 218 K HN 0.427 nan 8.250 nan 0.000 0.488 219 F N -1.958 117.937 119.950 -0.092 0.000 2.531 219 F HA 0.100 4.627 4.527 -0.000 0.000 0.273 219 F C 1.585 177.287 175.800 -0.163 0.000 0.960 219 F CA -0.191 57.701 58.000 -0.180 0.000 1.207 219 F CB -0.432 38.370 39.000 -0.330 0.000 1.012 219 F HN -0.171 nan 8.300 nan 0.000 0.738 220 Y N 1.325 121.740 120.300 0.192 0.000 2.256 220 Y HA 0.065 4.615 4.550 -0.000 0.000 0.288 220 Y C 1.758 177.713 175.900 0.093 0.000 1.155 220 Y CA 0.069 58.239 58.100 0.117 0.000 1.203 220 Y CB -1.284 37.227 38.460 0.086 0.000 0.980 220 Y HN -0.066 nan 8.280 nan 0.000 0.530 221 A N -0.074 122.875 122.820 0.214 0.000 2.565 221 A HA 0.084 4.404 4.320 -0.000 0.000 0.237 221 A C 1.345 178.991 177.584 0.103 0.000 1.053 221 A CA 0.805 52.932 52.037 0.150 0.000 0.755 221 A CB 0.015 19.077 19.000 0.104 0.000 0.980 221 A HN 0.365 nan 8.150 nan 0.000 0.506 222 S N 0.323 116.077 115.700 0.090 0.000 2.492 222 S HA 0.259 4.729 4.470 -0.000 0.000 0.218 222 S C 0.232 174.847 174.600 0.025 0.000 1.016 222 S CA 0.429 58.664 58.200 0.058 0.000 0.916 222 S CB 0.230 63.466 63.200 0.060 0.000 0.791 222 S HN 0.592 nan 8.310 nan 0.000 0.513 223 V N 1.696 121.628 119.914 0.030 0.000 2.808 223 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 223 V C -1.015 175.092 176.094 0.023 0.000 1.099 223 V CA -0.825 61.478 62.300 0.005 0.000 0.920 223 V CB 2.206 34.029 31.823 -0.000 0.000 1.014 223 V HN 0.100 nan 8.190 nan 0.000 0.425 224 R N 3.766 124.268 120.500 0.003 0.000 2.468 224 R HA 0.643 4.982 4.340 -0.000 0.000 0.302 224 R C -1.761 174.517 176.300 -0.038 0.000 1.041 224 R CA -0.693 55.429 56.100 0.038 0.000 0.899 224 R CB 1.654 32.009 30.300 0.092 0.000 1.167 224 R HN 0.446 nan 8.270 nan 0.000 0.483 225 L N 2.303 123.465 121.223 -0.102 0.000 2.289 225 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 225 L C 0.009 176.566 176.870 -0.523 0.000 1.049 225 L CA -0.283 54.436 54.840 -0.201 0.000 0.804 225 L CB 1.088 43.080 42.059 -0.111 0.000 1.195 225 L HN 0.404 nan 8.230 nan 0.000 0.428 226 D N 2.906 122.991 120.400 -0.524 0.000 2.412 226 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 226 D C -1.066 175.026 176.300 -0.347 0.000 1.093 226 D CA -0.232 53.315 54.000 -0.755 0.000 0.850 226 D CB 1.148 41.722 40.800 -0.377 0.000 1.046 226 D HN 0.159 nan 8.370 nan 0.000 0.507 227 V N 5.665 125.402 119.914 -0.296 0.000 2.370 227 V HA 0.528 4.648 4.120 -0.000 0.000 0.283 227 V C 0.497 176.541 176.094 -0.083 0.000 1.023 227 V CA -0.595 61.620 62.300 -0.142 0.000 0.857 227 V CB 1.241 33.020 31.823 -0.073 0.000 0.985 227 V HN 0.418 nan 8.190 nan 0.000 0.443 228 R N 3.327 123.778 120.500 -0.082 0.000 2.725 228 R HA 0.575 4.915 4.340 -0.000 0.000 0.277 228 R C -0.757 175.502 176.300 -0.068 0.000 0.987 228 R CA -1.040 55.031 56.100 -0.048 0.000 0.901 228 R CB 2.839 33.126 30.300 -0.022 0.000 1.207 228 R HN 0.615 nan 8.270 nan 0.000 0.463 229 R N 2.071 122.546 120.500 -0.042 0.000 2.298 229 R HA 0.197 4.537 4.340 -0.000 0.000 0.310 229 R C 0.974 177.250 176.300 -0.040 0.000 1.068 229 R CA 0.025 56.099 56.100 -0.044 0.000 0.957 229 R CB 0.846 31.134 30.300 -0.019 0.000 1.003 229 R HN 0.595 nan 8.270 nan 0.000 0.454 230 I N 1.223 121.762 120.570 -0.052 0.000 2.810 230 I HA 0.061 4.231 4.170 -0.000 0.000 0.262 230 I C -0.104 175.998 176.117 -0.025 0.000 1.131 230 I CA 0.792 62.068 61.300 -0.039 0.000 1.453 230 I CB 0.518 38.488 38.000 -0.051 0.000 1.161 230 I HN 0.609 nan 8.210 nan 0.000 0.444 231 E N -0.130 120.055 120.200 -0.024 0.000 2.446 231 E HA 0.311 4.661 4.350 -0.000 0.000 0.276 231 E C -1.162 175.435 176.600 -0.005 0.000 0.969 231 E CA -0.763 55.630 56.400 -0.011 0.000 0.800 231 E CB 1.798 31.494 29.700 -0.007 0.000 1.341 231 E HN -0.130 nan 8.360 nan 0.000 0.460 232 T N 2.102 116.656 114.554 0.001 0.000 2.910 232 T HA 0.167 4.517 4.350 -0.000 0.000 0.323 232 T C 0.086 174.792 174.700 0.010 0.000 1.091 232 T CA -0.652 61.452 62.100 0.006 0.000 0.960 232 T CB -0.057 68.815 68.868 0.006 0.000 1.024 232 T HN 0.172 nan 8.240 nan 0.000 0.509 233 L N 3.560 124.791 121.223 0.014 0.000 2.810 233 L HA 0.047 4.387 4.340 -0.000 0.000 0.279 233 L C 1.033 177.913 176.870 0.017 0.000 1.144 233 L CA 0.729 55.579 54.840 0.018 0.000 0.998 233 L CB -1.540 40.534 42.059 0.025 0.000 1.342 233 L HN 0.705 nan 8.230 nan 0.000 0.473 234 K N 1.820 122.229 120.400 0.015 0.000 2.174 234 K HA 0.538 4.858 4.320 -0.000 0.000 0.275 234 K C 0.380 176.989 176.600 0.016 0.000 1.015 234 K CA 0.129 56.424 56.287 0.014 0.000 0.933 234 K CB 0.435 32.943 32.500 0.013 0.000 1.025 234 K HN 0.730 nan 8.250 nan 0.000 0.463 235 D N 0.748 121.157 120.400 0.014 0.000 2.879 235 D HA 0.497 5.137 4.640 -0.000 0.000 0.351 235 D C 1.165 177.471 176.300 0.011 0.000 1.239 235 D CA 0.719 54.727 54.000 0.014 0.000 0.771 235 D CB -0.411 40.397 40.800 0.015 0.000 1.176 235 D HN 1.559 nan 8.370 nan 0.000 0.496 236 G N -0.080 108.726 108.800 0.011 0.000 4.236 236 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.222 236 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.222 236 G C 1.658 176.563 174.900 0.008 0.000 1.354 236 G CA 1.633 46.739 45.100 0.009 0.000 0.966 236 G HN 1.292 nan 8.290 nan 0.000 0.624 237 T N 0.566 115.125 114.554 0.009 0.000 5.978 237 T HA 0.258 4.608 4.350 -0.000 0.000 0.355 237 T C 1.952 176.657 174.700 0.008 0.000 0.861 237 T CA 2.525 64.630 62.100 0.008 0.000 1.159 237 T CB -0.216 68.657 68.868 0.008 0.000 1.192 237 T HN 0.653 nan 8.240 nan 0.000 0.306 238 D N 0.067 120.472 120.400 0.008 0.000 2.431 238 D HA 0.417 5.057 4.640 -0.000 0.000 0.235 238 D C 0.129 176.434 176.300 0.009 0.000 0.980 238 D CA 0.557 54.561 54.000 0.008 0.000 0.912 238 D CB -0.182 40.622 40.800 0.006 0.000 1.056 238 D HN 0.660 nan 8.370 nan 0.000 0.494 239 A N -0.067 122.759 122.820 0.010 0.000 2.572 239 A HA 0.477 4.797 4.320 -0.000 0.000 0.303 239 A C 0.133 177.727 177.584 0.017 0.000 1.059 239 A CA -0.251 51.794 52.037 0.013 0.000 0.788 239 A CB 0.806 19.813 19.000 0.012 0.000 1.282 239 A HN 0.305 nan 8.150 nan 0.000 0.397 240 V N -0.181 119.745 119.914 0.021 0.000 3.125 240 V HA 0.688 4.808 4.120 -0.000 0.000 0.249 240 V C 0.953 177.069 176.094 0.036 0.000 1.113 240 V CA 1.472 63.788 62.300 0.026 0.000 1.106 240 V CB -0.206 31.632 31.823 0.026 0.000 0.768 240 V HN 2.266 nan 8.190 nan 0.000 0.468 241 G N -0.161 108.661 108.800 0.036 0.000 2.539 241 G HA2 0.303 4.262 3.960 -0.000 0.000 0.138 241 G HA3 0.303 4.262 3.960 -0.000 0.000 0.138 241 G C -1.888 173.037 174.900 0.041 0.000 1.148 241 G CA -0.301 44.828 45.100 0.048 0.000 1.057 241 G HN 0.310 nan 8.290 nan 0.000 0.511 242 N N -0.044 118.688 118.700 0.054 0.000 2.308 242 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 242 N C -1.283 174.244 175.510 0.028 0.000 1.105 242 N CA -0.758 52.313 53.050 0.035 0.000 0.840 242 N CB 3.119 41.625 38.487 0.032 0.000 1.633 242 N HN 0.563 nan 8.380 nan 0.000 0.476 243 R N 1.003 121.499 120.500 -0.007 0.000 2.216 243 R HA 0.291 4.631 4.340 -0.000 0.000 0.332 243 R C -0.837 175.394 176.300 -0.115 0.000 1.056 243 R CA 0.289 56.362 56.100 -0.046 0.000 0.901 243 R CB 0.339 30.616 30.300 -0.040 0.000 1.039 243 R HN 0.394 nan 8.270 nan 0.000 0.456 244 T N 4.622 119.026 114.554 -0.249 0.000 2.895 244 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 244 T C -0.716 173.671 174.700 -0.523 0.000 1.014 244 T CA -0.698 61.173 62.100 -0.382 0.000 1.037 244 T CB 1.108 69.697 68.868 -0.466 0.000 1.006 244 T HN 0.552 nan 8.240 nan 0.000 0.468 245 R N 1.804 122.095 120.500 -0.347 0.000 2.534 245 R HA 0.694 5.033 4.340 -0.000 0.000 0.301 245 R C -1.787 174.376 176.300 -0.228 0.000 0.961 245 R CA -0.534 55.403 56.100 -0.273 0.000 0.871 245 R CB 1.060 31.270 30.300 -0.149 0.000 1.170 245 R HN 0.441 nan 8.270 nan 0.000 0.446 246 V N 4.257 124.057 119.914 -0.189 0.000 2.540 246 V HA 0.408 4.527 4.120 -0.000 0.000 0.302 246 V C -0.576 175.476 176.094 -0.070 0.000 1.035 246 V CA -0.811 61.420 62.300 -0.115 0.000 0.873 246 V CB 1.817 33.613 31.823 -0.045 0.000 0.992 246 V HN 0.706 nan 8.190 nan 0.000 0.428 247 K N 3.100 123.457 120.400 -0.072 0.000 2.358 247 K HA 0.554 4.874 4.320 -0.000 0.000 0.260 247 K C -0.949 175.627 176.600 -0.041 0.000 0.956 247 K CA -0.559 55.714 56.287 -0.023 0.000 0.834 247 K CB 2.014 34.519 32.500 0.009 0.000 1.102 247 K HN 0.505 nan 8.250 nan 0.000 0.431 248 V N 7.795 127.692 119.914 -0.028 0.000 2.153 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.250 248 V C 1.167 177.182 176.094 -0.132 0.000 1.334 248 V CA 0.025 62.282 62.300 -0.072 0.000 1.249 248 V CB 0.066 31.848 31.823 -0.068 0.000 1.371 248 V HN 0.712 nan 8.190 nan 0.000 0.498 249 V N 2.726 122.593 119.914 -0.078 0.000 2.469 249 V HA -0.021 4.098 4.120 -0.000 0.000 0.251 249 V C 1.034 176.958 176.094 -0.284 0.000 1.064 249 V CA 1.576 63.819 62.300 -0.095 0.000 1.066 249 V CB -0.652 31.224 31.823 0.089 0.000 0.667 249 V HN 0.717 nan 8.190 nan 0.000 0.461 250 K N 1.058 121.342 120.400 -0.193 0.000 2.471 250 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 250 K C -1.366 175.138 176.600 -0.159 0.000 0.938 250 K CA -0.579 55.589 56.287 -0.198 0.000 0.796 250 K CB 1.257 33.697 32.500 -0.099 0.000 1.161 250 K HN 0.335 nan 8.250 nan 0.000 0.425 251 N N 4.134 122.726 118.700 -0.179 0.000 2.558 251 N HA 0.178 4.917 4.740 -0.000 0.000 0.285 251 N C -0.686 174.779 175.510 -0.076 0.000 1.112 251 N CA -0.371 52.612 53.050 -0.111 0.000 0.857 251 N CB 1.323 39.735 38.487 -0.125 0.000 1.376 251 N HN 0.566 nan 8.380 nan 0.000 0.526 252 K N 1.902 122.281 120.400 -0.035 0.000 2.374 252 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 252 K C 0.915 177.516 176.600 0.002 0.000 1.023 252 K CA 0.177 56.458 56.287 -0.009 0.000 1.103 252 K CB 0.765 33.272 32.500 0.012 0.000 0.848 252 K HN 0.308 nan 8.250 nan 0.000 0.528 253 V N 0.660 120.571 119.914 -0.005 0.000 3.427 253 V HA 0.112 4.232 4.120 -0.000 0.000 0.305 253 V C -0.352 175.743 176.094 0.000 0.000 1.412 253 V CA 0.447 62.749 62.300 0.003 0.000 1.086 253 V CB -0.118 31.707 31.823 0.003 0.000 0.964 253 V HN 0.396 nan 8.190 nan 0.000 0.439 254 S N -0.621 115.075 115.700 -0.007 0.000 2.690 254 S HA 0.336 4.806 4.470 -0.000 0.000 0.264 254 S C -3.339 171.253 174.600 -0.014 0.000 1.040 254 S CA -0.772 57.426 58.200 -0.003 0.000 0.869 254 S CB 1.061 64.260 63.200 -0.001 0.000 1.132 254 S HN 0.056 nan 8.310 nan 0.000 0.474 255 P HA 0.321 nan 4.420 nan 0.000 0.268 255 P C -2.467 174.807 177.300 -0.043 0.000 1.204 255 P CA -0.593 62.509 63.100 0.002 0.000 0.768 255 P CB 0.207 31.931 31.700 0.039 0.000 0.842 256 P HA 0.198 nan 4.420 nan 0.000 0.317 256 P C 0.177 177.360 177.300 -0.195 0.000 1.307 256 P CA -0.286 62.614 63.100 -0.334 0.000 0.749 256 P CB 0.535 31.793 31.700 -0.736 0.000 1.377 257 F N -5.182 114.773 119.950 0.007 0.000 2.635 257 F HA -0.220 4.307 4.527 -0.000 0.000 0.502 257 F C 0.712 176.513 175.800 0.002 0.000 0.538 257 F CA 0.997 59.000 58.000 0.004 0.000 1.064 257 F CB -2.478 36.525 39.000 0.005 0.000 1.751 257 F HN 0.215 nan 8.300 nan 0.000 0.268 258 K N 2.135 122.612 120.400 0.129 0.000 2.436 258 K HA 0.316 4.635 4.320 -0.000 0.000 0.275 258 K C 0.422 177.056 176.600 0.057 0.000 0.999 258 K CA 0.188 56.525 56.287 0.083 0.000 0.980 258 K CB 0.326 32.858 32.500 0.053 0.000 0.919 258 K HN 0.556 nan 8.250 nan 0.000 0.484 259 Q N 0.471 120.299 119.800 0.046 0.000 2.484 259 Q HA 0.855 5.195 4.340 -0.000 0.000 0.285 259 Q C -1.367 174.643 176.000 0.016 0.000 1.097 259 Q CA -1.420 54.397 55.803 0.024 0.000 0.802 259 Q CB 2.192 30.941 28.738 0.018 0.000 1.444 259 Q HN 0.452 nan 8.270 nan 0.000 0.429 260 A N 0.964 123.784 122.820 0.001 0.000 2.556 260 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 260 A C -1.435 176.108 177.584 -0.069 0.000 1.091 260 A CA -0.701 51.340 52.037 0.006 0.000 0.704 260 A CB 2.039 21.076 19.000 0.063 0.000 1.300 260 A HN 0.770 nan 8.150 nan 0.000 0.406 261 E N -0.306 119.849 120.200 -0.076 0.000 2.343 261 E HA 0.740 5.090 4.350 -0.000 0.000 0.270 261 E C -1.494 175.041 176.600 -0.108 0.000 0.895 261 E CA -0.474 55.793 56.400 -0.221 0.000 0.767 261 E CB 2.463 32.079 29.700 -0.140 0.000 1.248 261 E HN 0.664 nan 8.360 nan 0.000 0.440 262 F N -1.706 118.229 119.950 -0.026 0.000 2.817 262 F HA 0.519 5.046 4.527 -0.000 0.000 0.317 262 F C -1.449 174.339 175.800 -0.020 0.000 1.168 262 F CA -1.251 56.729 58.000 -0.034 0.000 0.911 262 F CB 0.833 39.804 39.000 -0.047 0.000 1.337 262 F HN 0.116 nan 8.300 nan 0.000 0.464 263 D N 1.224 121.828 120.400 0.340 0.000 2.228 263 D HA 0.600 5.240 4.640 -0.000 0.000 0.247 263 D C -0.682 175.786 176.300 0.279 0.000 0.995 263 D CA -0.046 54.083 54.000 0.216 0.000 0.903 263 D CB 2.774 43.635 40.800 0.101 0.000 1.205 263 D HN 0.542 nan 8.370 nan 0.000 0.459 264 I N 2.156 122.853 120.570 0.211 0.000 2.466 264 I HA 0.108 4.278 4.170 -0.000 0.000 0.279 264 I C -0.345 175.856 176.117 0.140 0.000 1.033 264 I CA -0.649 60.773 61.300 0.204 0.000 1.123 264 I CB 1.429 39.578 38.000 0.247 0.000 1.237 264 I HN 0.087 nan 8.210 nan 0.000 0.460 265 L N 6.319 127.615 121.223 0.121 0.000 2.410 265 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 265 L C 0.859 177.798 176.870 0.115 0.000 1.144 265 L CA 0.328 55.224 54.840 0.095 0.000 0.863 265 L CB -0.160 41.943 42.059 0.073 0.000 1.140 265 L HN 0.655 nan 8.230 nan 0.000 0.463 266 Y N 1.489 121.838 120.300 0.081 0.000 2.887 266 Y HA 0.220 4.770 4.550 -0.000 0.000 0.350 266 Y C 1.473 177.432 175.900 0.098 0.000 1.294 266 Y CA -0.218 57.920 58.100 0.064 0.000 1.622 266 Y CB -1.015 37.462 38.460 0.029 0.000 1.201 266 Y HN 0.944 nan 8.280 nan 0.000 0.546 267 G N 2.619 111.510 108.800 0.152 0.000 2.352 267 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.283 267 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.283 267 G C 0.060 175.113 174.900 0.254 0.000 0.946 267 G CA 1.033 46.303 45.100 0.284 0.000 1.317 267 G HN 1.885 nan 8.290 nan 0.000 0.478 268 Q N -1.475 118.483 119.800 0.263 0.000 1.527 268 Q HA 0.369 4.708 4.340 -0.000 0.000 0.160 268 Q C 1.129 177.170 176.000 0.068 0.000 0.633 268 Q CA 0.991 56.857 55.803 0.104 0.000 0.681 268 Q CB -0.096 28.690 28.738 0.081 0.000 1.163 268 Q HN 2.419 nan 8.270 nan 0.000 0.361 269 G N 1.244 110.130 108.800 0.143 0.000 2.610 269 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.304 269 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.304 269 G C -0.569 174.428 174.900 0.162 0.000 1.309 269 G CA -0.388 44.812 45.100 0.165 0.000 0.906 269 G HN 0.201 nan 8.290 nan 0.000 0.521 270 I N 1.478 122.143 120.570 0.158 0.000 2.680 270 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 270 I C 1.445 177.489 176.117 -0.122 0.000 1.144 270 I CA 0.540 61.778 61.300 -0.104 0.000 1.370 270 I CB 0.789 38.465 38.000 -0.540 0.000 1.420 270 I HN 0.529 nan 8.210 nan 0.000 0.540 271 S N 7.075 122.756 115.700 -0.032 0.000 2.611 271 S HA -0.016 4.454 4.470 -0.000 0.000 0.317 271 S C 1.516 176.064 174.600 -0.086 0.000 1.208 271 S CA -0.130 58.046 58.200 -0.041 0.000 1.217 271 S CB -0.050 63.146 63.200 -0.006 0.000 1.085 271 S HN 0.684 nan 8.310 nan 0.000 0.529 272 R N 3.939 124.370 120.500 -0.115 0.000 2.127 272 R HA -0.199 4.141 4.340 -0.000 0.000 0.228 272 R C 1.608 177.845 176.300 -0.106 0.000 1.125 272 R CA 2.545 58.566 56.100 -0.131 0.000 0.904 272 R CB -0.584 29.642 30.300 -0.122 0.000 0.831 272 R HN 0.668 nan 8.270 nan 0.000 0.431 273 E N -0.305 119.840 120.200 -0.092 0.000 2.072 273 E HA -0.225 4.125 4.350 -0.000 0.000 0.218 273 E C 1.919 178.464 176.600 -0.092 0.000 1.051 273 E CA 1.887 58.233 56.400 -0.089 0.000 0.880 273 E CB -1.075 28.581 29.700 -0.075 0.000 0.783 273 E HN 0.692 nan 8.360 nan 0.000 0.473 274 G N -0.136 108.618 108.800 -0.077 0.000 2.503 274 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.221 274 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.221 274 G C 1.723 176.577 174.900 -0.077 0.000 1.131 274 G CA 1.399 46.452 45.100 -0.078 0.000 0.756 274 G HN 0.367 nan 8.290 nan 0.000 0.572 275 S N -0.543 115.118 115.700 -0.066 0.000 2.423 275 S HA 0.021 4.490 4.470 -0.000 0.000 0.231 275 S C 2.288 176.831 174.600 -0.094 0.000 1.014 275 S CA 0.606 58.771 58.200 -0.058 0.000 0.965 275 S CB -0.138 63.018 63.200 -0.073 0.000 0.785 275 S HN 0.172 nan 8.310 nan 0.000 0.495 276 L N 1.184 122.340 121.223 -0.113 0.000 2.095 276 L HA 0.077 4.417 4.340 -0.000 0.000 0.204 276 L C 2.267 179.055 176.870 -0.137 0.000 1.080 276 L CA 1.216 55.977 54.840 -0.131 0.000 0.759 276 L CB -1.475 40.508 42.059 -0.126 0.000 0.914 276 L HN 0.376 nan 8.230 nan 0.000 0.439 277 I N 0.175 120.653 120.570 -0.155 0.000 2.052 277 I HA -0.373 3.797 4.170 -0.000 0.000 0.235 277 I C 2.346 178.362 176.117 -0.168 0.000 1.046 277 I CA 1.568 62.738 61.300 -0.217 0.000 1.308 277 I CB -0.521 37.255 38.000 -0.374 0.000 1.031 277 I HN 0.297 nan 8.210 nan 0.000 0.395 278 D N 0.864 121.178 120.400 -0.144 0.000 2.242 278 D HA -0.238 4.401 4.640 -0.000 0.000 0.193 278 D C 2.173 178.442 176.300 -0.051 0.000 1.005 278 D CA 1.680 55.634 54.000 -0.075 0.000 0.856 278 D CB -0.379 40.392 40.800 -0.048 0.000 1.001 278 D HN 0.243 nan 8.370 nan 0.000 0.452 279 M N 0.456 120.005 119.600 -0.085 0.000 2.195 279 M HA -0.096 4.383 4.480 -0.000 0.000 0.260 279 M C 2.351 178.533 176.300 -0.196 0.000 1.066 279 M CA 1.197 56.411 55.300 -0.144 0.000 1.089 279 M CB -1.474 30.989 32.600 -0.228 0.000 1.377 279 M HN 0.072 nan 8.290 nan 0.000 0.411 280 G N -0.537 108.166 108.800 -0.161 0.000 2.598 280 G HA2 0.093 4.052 3.960 -0.000 0.000 0.215 280 G HA3 0.093 4.052 3.960 -0.000 0.000 0.215 280 G C 1.479 176.385 174.900 0.010 0.000 1.131 280 G CA 0.989 46.007 45.100 -0.138 0.000 0.785 280 G HN 0.485 nan 8.290 nan 0.000 0.539 281 V N -2.918 117.024 119.914 0.047 0.000 3.570 281 V HA 0.361 4.481 4.120 -0.000 0.000 0.257 281 V C 1.707 177.877 176.094 0.126 0.000 1.272 281 V CA 1.134 63.510 62.300 0.127 0.000 1.079 281 V CB 0.351 32.261 31.823 0.145 0.000 0.829 281 V HN 0.275 nan 8.190 nan 0.000 0.454 282 E N -0.159 120.114 120.200 0.123 0.000 2.512 282 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 282 E C 0.993 177.645 176.600 0.087 0.000 1.083 282 E CA 0.528 57.000 56.400 0.119 0.000 0.873 282 E CB -0.030 29.750 29.700 0.133 0.000 0.897 282 E HN 0.879 nan 8.360 nan 0.000 0.514 283 H N -2.281 116.769 119.070 -0.034 0.000 3.540 283 H HA 0.270 4.826 4.556 -0.000 0.000 0.259 283 H C 0.843 176.288 175.328 0.195 0.000 1.197 283 H CA 0.348 56.383 56.048 -0.021 0.000 1.136 283 H CB 1.549 31.125 29.762 -0.311 0.000 1.605 283 H HN 0.213 nan 8.280 nan 0.000 0.657 284 G N 0.687 109.653 108.800 0.278 0.000 2.189 284 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 284 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 284 G C 0.908 176.098 174.900 0.483 0.000 0.975 284 G CA 0.606 45.903 45.100 0.328 0.000 0.644 284 G HN 0.535 nan 8.290 nan 0.000 0.537 285 F N 0.222 120.273 119.950 0.168 0.000 2.802 285 F HA 0.372 4.899 4.527 -0.001 0.000 0.300 285 F C 1.231 177.192 175.800 0.268 0.000 1.168 285 F CA 0.112 58.230 58.000 0.198 0.000 1.433 285 F CB 0.146 39.303 39.000 0.262 0.000 1.115 285 F HN 0.116 nan 8.300 nan 0.000 0.582 286 I N 0.258 121.066 120.570 0.397 0.000 2.534 286 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 286 I C -0.487 175.800 176.117 0.284 0.000 1.077 286 I CA -0.717 60.791 61.300 0.348 0.000 1.051 286 I CB 2.199 40.367 38.000 0.281 0.000 1.234 286 I HN -0.155 nan 8.210 nan 0.000 0.425 287 R N 3.818 124.473 120.500 0.258 0.000 2.460 287 R HA 0.650 4.990 4.340 -0.000 0.000 0.303 287 R C -0.240 176.183 176.300 0.205 0.000 0.968 287 R CA -0.818 55.403 56.100 0.201 0.000 0.889 287 R CB 1.624 32.001 30.300 0.128 0.000 1.123 287 R HN 0.619 nan 8.270 nan 0.000 0.455 288 K N 0.790 121.281 120.400 0.152 0.000 2.299 288 K HA 0.158 4.477 4.320 -0.000 0.000 0.268 288 K C 0.398 177.005 176.600 0.012 0.000 1.075 288 K CA -0.617 55.688 56.287 0.030 0.000 0.936 288 K CB 0.773 33.297 32.500 0.040 0.000 1.228 288 K HN 0.777 nan 8.250 nan 0.000 0.454 289 S N 0.752 116.462 115.700 0.017 0.000 2.677 289 S HA 0.460 4.930 4.470 -0.000 0.000 0.246 289 S C 0.943 175.548 174.600 0.009 0.000 1.005 289 S CA 0.008 58.215 58.200 0.011 0.000 1.062 289 S CB -0.759 62.440 63.200 -0.002 0.000 0.778 289 S HN 2.078 nan 8.310 nan 0.000 0.461 290 G N 0.262 109.060 108.800 -0.003 0.000 2.919 290 G HA2 0.013 3.973 3.960 -0.000 0.000 0.225 290 G HA3 0.013 3.973 3.960 -0.000 0.000 0.225 290 G C 0.375 175.300 174.900 0.042 0.000 1.117 290 G CA -0.360 44.749 45.100 0.015 0.000 1.033 290 G HN 1.078 nan 8.290 nan 0.000 0.532 291 S N -2.625 112.991 115.700 -0.140 0.000 2.691 291 S HA -0.208 4.262 4.470 -0.000 0.000 0.262 291 S C 0.615 174.910 174.600 -0.508 0.000 1.284 291 S CA 1.803 59.817 58.200 -0.311 0.000 1.372 291 S CB -1.298 61.830 63.200 -0.119 0.000 1.693 291 S HN 1.259 nan 8.310 nan 0.000 0.647 292 W N 2.433 123.474 121.300 -0.432 0.000 2.317 292 W HA 0.639 5.299 4.660 -0.001 0.000 0.327 292 W C -0.343 175.983 176.519 -0.323 0.000 1.036 292 W CA -0.757 56.397 57.345 -0.317 0.000 1.419 292 W CB -0.116 29.252 29.460 -0.154 0.000 1.253 292 W HN 0.054 nan 8.180 nan 0.000 0.392 293 F N 2.513 122.519 119.950 0.094 0.000 2.467 293 F HA 0.305 4.832 4.527 -0.000 0.000 0.362 293 F C 1.025 176.893 175.800 0.113 0.000 1.090 293 F CA -0.185 57.870 58.000 0.091 0.000 1.202 293 F CB 0.684 39.708 39.000 0.039 0.000 1.113 293 F HN -0.022 nan 8.300 nan 0.000 0.541 294 T N 3.859 118.594 114.554 0.302 0.000 2.861 294 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 294 T C -1.687 173.179 174.700 0.277 0.000 1.003 294 T CA -0.502 61.736 62.100 0.230 0.000 0.977 294 T CB 0.459 69.424 68.868 0.161 0.000 0.996 294 T HN 0.370 nan 8.240 nan 0.000 0.448 295 Y N 5.723 126.093 120.300 0.116 0.000 2.595 295 Y HA 0.316 4.866 4.550 -0.000 0.000 0.336 295 Y C 0.379 176.337 175.900 0.096 0.000 0.996 295 Y CA -1.384 56.793 58.100 0.128 0.000 1.260 295 Y CB -0.124 38.424 38.460 0.146 0.000 1.108 295 Y HN 0.896 nan 8.280 nan 0.000 0.509 296 E N 4.141 124.213 120.200 -0.214 0.000 2.055 296 E HA -0.248 4.102 4.350 -0.000 0.000 0.251 296 E C 0.893 177.420 176.600 -0.122 0.000 1.718 296 E CA 0.815 57.078 56.400 -0.228 0.000 0.881 296 E CB -1.385 28.066 29.700 -0.415 0.000 0.890 296 E HN 1.160 nan 8.360 nan 0.000 0.319 297 G N 3.105 111.878 108.800 -0.045 0.000 4.890 297 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.221 297 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.221 297 G C 0.034 174.942 174.900 0.013 0.000 1.472 297 G CA 0.485 45.574 45.100 -0.019 0.000 0.962 297 G HN 1.056 nan 8.290 nan 0.000 0.671 298 E N 3.190 123.411 120.200 0.036 0.000 2.331 298 E HA 0.543 4.892 4.350 -0.000 0.000 0.272 298 E C 0.627 177.268 176.600 0.068 0.000 1.036 298 E CA -0.098 56.335 56.400 0.055 0.000 0.864 298 E CB 0.404 30.151 29.700 0.078 0.000 1.035 298 E HN 0.985 nan 8.360 nan 0.000 0.408 299 Q N 2.389 122.211 119.800 0.037 0.000 2.312 299 Q HA 0.188 4.528 4.340 -0.000 0.000 0.236 299 Q C -0.155 175.710 176.000 -0.225 0.000 0.965 299 Q CA -0.757 55.071 55.803 0.042 0.000 0.894 299 Q CB 0.701 29.551 28.738 0.186 0.000 1.225 299 Q HN 0.524 nan 8.270 nan 0.000 0.478 300 L N -0.301 120.785 121.223 -0.227 0.000 2.515 300 L HA 0.509 4.849 4.340 -0.000 0.000 0.202 300 L C 0.925 177.540 176.870 -0.426 0.000 1.056 300 L CA 1.345 55.822 54.840 -0.606 0.000 0.847 300 L CB -0.585 41.445 42.059 -0.047 0.000 1.131 300 L HN 0.988 nan 8.230 nan 0.000 0.484 301 G N -0.522 108.178 108.800 -0.168 0.000 2.342 301 G HA2 0.273 4.233 3.960 -0.000 0.000 0.297 301 G HA3 0.273 4.233 3.960 -0.000 0.000 0.297 301 G C -1.777 172.847 174.900 -0.460 0.000 1.313 301 G CA -0.483 44.462 45.100 -0.258 0.000 0.830 301 G HN -0.053 nan 8.290 nan 0.000 0.506 302 Q N -0.091 119.299 119.800 -0.683 0.000 2.363 302 Q HA 0.543 4.882 4.340 -0.000 0.000 0.265 302 Q C -0.186 175.593 176.000 -0.369 0.000 1.032 302 Q CA 0.037 55.303 55.803 -0.895 0.000 0.746 302 Q CB 1.102 28.946 28.738 -1.490 0.000 1.237 302 Q HN 2.311 nan 8.270 nan 0.000 0.475 303 G N 3.628 112.331 108.800 -0.161 0.000 3.444 303 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.685 303 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.685 303 G C 0.050 175.102 174.900 0.252 0.000 1.145 303 G CA -0.101 45.023 45.100 0.041 0.000 0.973 303 G HN 0.752 nan 8.290 nan 0.000 0.525 304 K N 0.779 121.455 120.400 0.461 0.000 2.127 304 K HA -0.279 4.040 4.320 -0.000 0.000 0.212 304 K C 2.011 178.627 176.600 0.026 0.000 1.050 304 K CA 2.549 58.932 56.287 0.161 0.000 0.929 304 K CB -0.018 32.507 32.500 0.043 0.000 0.715 304 K HN 0.493 nan 8.250 nan 0.000 0.457 305 E N 0.403 120.630 120.200 0.045 0.000 2.274 305 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 305 E C 1.499 178.113 176.600 0.022 0.000 0.996 305 E CA 1.284 57.696 56.400 0.018 0.000 0.840 305 E CB -0.135 29.576 29.700 0.018 0.000 0.772 305 E HN 0.414 nan 8.360 nan 0.000 0.491 306 N N -0.417 118.301 118.700 0.030 0.000 2.207 306 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 306 N C 1.544 177.092 175.510 0.064 0.000 1.020 306 N CA 1.466 54.529 53.050 0.021 0.000 0.858 306 N CB -0.266 38.197 38.487 -0.041 0.000 0.991 306 N HN 0.176 nan 8.380 nan 0.000 0.427 307 A N 0.409 123.281 122.820 0.087 0.000 1.930 307 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 307 A C 2.432 180.076 177.584 0.100 0.000 1.175 307 A CA 1.997 54.109 52.037 0.125 0.000 0.627 307 A CB -1.100 17.974 19.000 0.123 0.000 0.815 307 A HN 0.459 nan 8.150 nan 0.000 0.443 308 R N 0.457 120.968 120.500 0.019 0.000 2.097 308 R HA -0.204 4.135 4.340 -0.000 0.000 0.236 308 R C 2.170 178.483 176.300 0.021 0.000 1.135 308 R CA 2.226 58.320 56.100 -0.010 0.000 0.934 308 R CB -1.352 28.934 30.300 -0.024 0.000 0.846 308 R HN 0.721 nan 8.270 nan 0.000 0.431 309 K N -0.913 119.510 120.400 0.040 0.000 2.052 309 K HA -0.193 4.127 4.320 -0.000 0.000 0.215 309 K C 2.059 178.693 176.600 0.058 0.000 1.053 309 K CA 1.881 58.193 56.287 0.041 0.000 0.934 309 K CB -0.562 31.970 32.500 0.053 0.000 0.717 309 K HN 0.383 nan 8.250 nan 0.000 0.450 310 F N 1.941 121.878 119.950 -0.020 0.000 2.043 310 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 310 F C 1.927 177.712 175.800 -0.026 0.000 1.121 310 F CA 1.545 59.538 58.000 -0.012 0.000 1.199 310 F CB -0.425 38.577 39.000 0.004 0.000 0.968 310 F HN -0.073 nan 8.300 nan 0.000 0.478 311 L N -0.358 120.851 121.223 -0.023 0.000 2.079 311 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 311 L C 2.512 179.285 176.870 -0.161 0.000 1.081 311 L CA 1.057 55.819 54.840 -0.130 0.000 0.752 311 L CB -0.851 41.177 42.059 -0.051 0.000 0.896 311 L HN 0.266 nan 8.230 nan 0.000 0.433 312 L N 0.140 121.297 121.223 -0.109 0.000 1.971 312 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 312 L C 2.466 179.261 176.870 -0.125 0.000 1.072 312 L CA 1.989 56.772 54.840 -0.095 0.000 0.758 312 L CB -0.679 41.346 42.059 -0.057 0.000 0.889 312 L HN 0.440 nan 8.230 nan 0.000 0.433 313 E N -0.744 119.365 120.200 -0.153 0.000 2.502 313 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 313 E C -0.157 176.300 176.600 -0.237 0.000 1.062 313 E CA 0.080 56.384 56.400 -0.160 0.000 0.867 313 E CB -0.105 29.523 29.700 -0.119 0.000 0.888 313 E HN 0.442 nan 8.360 nan 0.000 0.510 314 N N 1.293 119.794 118.700 -0.333 0.000 2.746 314 N HA 0.104 4.843 4.740 -0.000 0.000 0.250 314 N C -0.300 175.064 175.510 -0.245 0.000 1.146 314 N CA -0.124 52.702 53.050 -0.372 0.000 0.828 314 N CB 1.754 39.798 38.487 -0.738 0.000 1.158 314 N HN -0.029 nan 8.380 nan 0.000 0.519 315 T N 0.152 114.609 114.554 -0.161 0.000 2.812 315 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 315 T C 1.607 176.247 174.700 -0.100 0.000 1.042 315 T CA 1.209 63.238 62.100 -0.118 0.000 1.140 315 T CB 0.042 68.857 68.868 -0.088 0.000 0.870 315 T HN 0.566 nan 8.240 nan 0.000 0.445 316 D N 1.873 122.222 120.400 -0.086 0.000 2.156 316 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 316 D C 2.259 178.527 176.300 -0.054 0.000 0.998 316 D CA 1.394 55.362 54.000 -0.053 0.000 0.842 316 D CB -1.205 39.575 40.800 -0.033 0.000 0.974 316 D HN 0.286 nan 8.370 nan 0.000 0.447 317 V N 1.757 121.632 119.914 -0.064 0.000 2.282 317 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 317 V C 2.749 178.747 176.094 -0.158 0.000 1.057 317 V CA 3.168 65.423 62.300 -0.076 0.000 1.032 317 V CB -1.070 30.739 31.823 -0.022 0.000 0.645 317 V HN 0.471 nan 8.190 nan 0.000 0.447 318 A N 0.411 123.140 122.820 -0.152 0.000 1.852 318 A HA -0.384 3.936 4.320 -0.000 0.000 0.217 318 A C 1.951 179.465 177.584 -0.117 0.000 1.215 318 A CA 2.784 54.734 52.037 -0.146 0.000 0.641 318 A CB -1.466 17.455 19.000 -0.132 0.000 0.838 318 A HN 0.782 nan 8.150 nan 0.000 0.450 319 N N -0.730 117.919 118.700 -0.085 0.000 2.334 319 N HA -0.222 4.517 4.740 -0.000 0.000 0.187 319 N C 1.840 177.331 175.510 -0.033 0.000 1.016 319 N CA 1.200 54.216 53.050 -0.056 0.000 0.879 319 N CB -0.153 38.309 38.487 -0.042 0.000 0.965 319 N HN 0.796 nan 8.380 nan 0.000 0.438 320 E N 1.040 121.219 120.200 -0.035 0.000 2.028 320 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 320 E C 1.767 178.397 176.600 0.049 0.000 0.984 320 E CA 0.801 57.214 56.400 0.022 0.000 0.800 320 E CB 0.132 29.860 29.700 0.046 0.000 0.758 320 E HN 0.149 nan 8.360 nan 0.000 0.448 321 I N 1.983 122.517 120.570 -0.059 0.000 2.091 321 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 321 I C 2.557 178.684 176.117 0.018 0.000 1.061 321 I CA 1.801 63.103 61.300 0.003 0.000 1.317 321 I CB -0.754 37.156 38.000 -0.150 0.000 1.031 321 I HN 0.266 nan 8.210 nan 0.000 0.401 322 E N 0.929 121.100 120.200 -0.049 0.000 2.065 322 E HA -0.355 3.995 4.350 -0.000 0.000 0.201 322 E C 2.302 178.894 176.600 -0.013 0.000 1.016 322 E CA 2.011 58.376 56.400 -0.058 0.000 0.818 322 E CB -0.122 29.537 29.700 -0.068 0.000 0.749 322 E HN 0.418 nan 8.360 nan 0.000 0.453 323 K N 0.475 120.886 120.400 0.019 0.000 1.978 323 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 323 K C 2.222 178.883 176.600 0.103 0.000 1.049 323 K CA 2.107 58.422 56.287 0.045 0.000 0.939 323 K CB -0.030 32.499 32.500 0.048 0.000 0.721 323 K HN 0.004 nan 8.250 nan 0.000 0.441 324 K N -0.008 120.507 120.400 0.191 0.000 2.063 324 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 324 K C 2.449 179.337 176.600 0.481 0.000 1.048 324 K CA 1.755 58.264 56.287 0.370 0.000 0.928 324 K CB -0.610 32.195 32.500 0.508 0.000 0.713 324 K HN 0.281 nan 8.250 nan 0.000 0.442 325 I N 1.694 122.365 120.570 0.169 0.000 2.163 325 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 325 I C 2.118 178.182 176.117 -0.087 0.000 1.085 325 I CA 1.839 63.008 61.300 -0.218 0.000 1.347 325 I CB -0.971 36.830 38.000 -0.332 0.000 1.044 325 I HN 0.169 nan 8.210 nan 0.000 0.408 326 K N -0.141 120.246 120.400 -0.022 0.000 2.283 326 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 326 K C 1.945 178.567 176.600 0.037 0.000 1.048 326 K CA 1.703 57.984 56.287 -0.010 0.000 0.948 326 K CB -0.130 32.364 32.500 -0.012 0.000 0.742 326 K HN 0.789 nan 8.250 nan 0.000 0.458 327 E N 0.339 120.595 120.200 0.092 0.000 2.340 327 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 327 E C 1.581 178.260 176.600 0.132 0.000 0.996 327 E CA 0.356 56.816 56.400 0.099 0.000 0.869 327 E CB 0.223 29.983 29.700 0.102 0.000 0.835 327 E HN -0.015 nan 8.360 nan 0.000 0.493 328 K N 0.922 121.445 120.400 0.205 0.000 2.504 328 K HA -0.028 4.292 4.320 -0.000 0.000 0.195 328 K C 1.184 177.886 176.600 0.169 0.000 1.036 328 K CA 0.826 57.269 56.287 0.260 0.000 0.984 328 K CB 0.171 32.965 32.500 0.489 0.000 0.788 328 K HN 0.100 nan 8.250 nan 0.000 0.488 329 L N -3.212 118.069 121.223 0.097 0.000 2.920 329 L HA 0.442 4.782 4.340 -0.000 0.000 0.168 329 L C 0.817 177.716 176.870 0.049 0.000 1.141 329 L CA -0.076 54.807 54.840 0.072 0.000 0.859 329 L CB 0.439 42.520 42.059 0.036 0.000 1.398 329 L HN 0.179 nan 8.230 nan 0.000 0.517 330 G N 0.000 108.818 108.800 0.029 0.000 5.446 330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 330 G CA 0.000 45.113 45.100 0.022 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925