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 2zr0_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 AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NELRXXXXXX DATA SEQUENCE XXXXETTTGG 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 0.000 177.586 177.584 0.004 0.000 1.274 5 A CA 0.000 52.039 52.037 0.003 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 P HA 0.567 nan 4.420 nan 0.000 0.282 6 P C -1.619 175.684 177.300 0.006 0.000 1.274 6 P CA 0.471 63.574 63.100 0.005 0.000 0.770 6 P CB 1.106 32.810 31.700 0.006 0.000 0.867 7 D N 1.633 122.037 120.400 0.006 0.000 2.420 7 D HA 0.149 4.788 4.640 -0.003 0.000 0.255 7 D C 1.038 177.343 176.300 0.008 0.000 1.185 7 D CA -0.574 53.429 54.000 0.006 0.000 0.904 7 D CB 0.701 41.505 40.800 0.006 0.000 1.102 7 D HN 0.081 nan 8.370 nan 0.000 0.534 8 R N 1.739 122.244 120.500 0.008 0.000 2.143 8 R HA -0.257 4.081 4.340 -0.003 0.000 0.239 8 R C 1.287 177.593 176.300 0.011 0.000 1.126 8 R CA 1.698 57.804 56.100 0.010 0.000 0.927 8 R CB -0.191 30.115 30.300 0.010 0.000 0.860 8 R HN 0.403 nan 8.270 nan 0.000 0.433 9 E N 0.301 120.507 120.200 0.011 0.000 2.049 9 E HA -0.239 4.110 4.350 -0.003 0.000 0.198 9 E C 2.414 179.020 176.600 0.011 0.000 1.007 9 E CA 2.582 58.989 56.400 0.011 0.000 0.809 9 E CB -0.208 29.498 29.700 0.011 0.000 0.749 9 E HN 0.414 nan 8.360 nan 0.000 0.450 10 K N 0.266 120.671 120.400 0.009 0.000 2.032 10 K HA -0.009 4.309 4.320 -0.003 0.000 0.209 10 K C 2.312 178.917 176.600 0.008 0.000 1.048 10 K CA 1.828 58.120 56.287 0.008 0.000 0.927 10 K CB -1.305 31.198 32.500 0.006 0.000 0.712 10 K HN 0.287 nan 8.250 nan 0.000 0.441 11 A N 0.547 123.372 122.820 0.009 0.000 1.902 11 A HA 0.050 4.368 4.320 -0.003 0.000 0.217 11 A C 2.406 179.997 177.584 0.011 0.000 1.181 11 A CA 1.764 53.806 52.037 0.009 0.000 0.623 11 A CB -0.446 18.560 19.000 0.009 0.000 0.818 11 A HN 0.548 nan 8.150 nan 0.000 0.443 12 L N 0.115 121.346 121.223 0.013 0.000 1.994 12 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 12 L C 2.255 179.135 176.870 0.017 0.000 1.071 12 L CA 2.417 57.267 54.840 0.017 0.000 0.745 12 L CB -0.798 41.272 42.059 0.018 0.000 0.892 12 L HN 0.402 nan 8.230 nan 0.000 0.431 13 E N -0.181 120.027 120.200 0.014 0.000 2.085 13 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 13 E C 2.318 178.924 176.600 0.010 0.000 0.994 13 E CA 1.695 58.103 56.400 0.013 0.000 0.801 13 E CB -0.761 28.945 29.700 0.011 0.000 0.743 13 E HN 0.597 nan 8.360 nan 0.000 0.453 14 L N 0.489 121.717 121.223 0.008 0.000 2.046 14 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 14 L C 2.349 179.221 176.870 0.005 0.000 1.077 14 L CA 1.550 56.392 54.840 0.004 0.000 0.747 14 L CB -0.298 41.762 42.059 0.003 0.000 0.896 14 L HN 0.080 nan 8.230 nan 0.000 0.432 15 A N 0.148 122.974 122.820 0.011 0.000 1.841 15 A HA -0.299 4.019 4.320 -0.003 0.000 0.216 15 A C 2.223 179.820 177.584 0.021 0.000 1.199 15 A CA 2.290 54.337 52.037 0.017 0.000 0.621 15 A CB -0.726 18.288 19.000 0.024 0.000 0.835 15 A HN 0.510 nan 8.150 nan 0.000 0.445 16 M N -0.391 119.225 119.600 0.026 0.000 2.108 16 M HA -0.249 4.229 4.480 -0.003 0.000 0.257 16 M C 2.485 178.799 176.300 0.023 0.000 1.071 16 M CA 1.718 57.038 55.300 0.033 0.000 1.093 16 M CB -0.589 32.030 32.600 0.031 0.000 1.345 16 M HN 0.514 nan 8.290 nan 0.000 0.403 17 A N -0.280 122.546 122.820 0.010 0.000 1.902 17 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 17 A C 2.010 179.583 177.584 -0.018 0.000 1.181 17 A CA 2.021 54.058 52.037 -0.001 0.000 0.623 17 A CB -0.749 18.249 19.000 -0.004 0.000 0.818 17 A HN 0.484 nan 8.150 nan 0.000 0.443 18 Q N 0.239 120.025 119.800 -0.022 0.000 2.050 18 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 18 Q C 1.776 177.723 176.000 -0.089 0.000 0.980 18 Q CA 2.004 57.775 55.803 -0.054 0.000 0.840 18 Q CB -0.496 28.218 28.738 -0.039 0.000 0.898 18 Q HN 0.697 nan 8.270 nan 0.000 0.424 19 I N 0.436 120.993 120.570 -0.022 0.000 2.091 19 I HA -0.312 3.856 4.170 -0.003 0.000 0.239 19 I C 1.847 177.977 176.117 0.022 0.000 1.061 19 I CA 1.689 63.014 61.300 0.043 0.000 1.317 19 I CB -0.517 37.565 38.000 0.137 0.000 1.031 19 I HN 0.241 nan 8.210 nan 0.000 0.401 20 D N 0.710 121.132 120.400 0.035 0.000 2.123 20 D HA -0.220 4.418 4.640 -0.003 0.000 0.196 20 D C 2.128 178.415 176.300 -0.021 0.000 0.992 20 D CA 1.284 55.305 54.000 0.036 0.000 0.833 20 D CB -0.148 40.669 40.800 0.029 0.000 0.954 20 D HN 0.219 nan 8.370 nan 0.000 0.455 21 K N 0.098 120.455 120.400 -0.072 0.000 2.155 21 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 21 K C 1.657 178.148 176.600 -0.182 0.000 1.052 21 K CA 0.753 56.983 56.287 -0.095 0.000 0.948 21 K CB 0.176 32.624 32.500 -0.085 0.000 0.728 21 K HN 0.032 nan 8.250 nan 0.000 0.448 22 N N -0.366 118.118 118.700 -0.361 0.000 2.270 22 N HA -0.083 4.655 4.740 -0.003 0.000 0.181 22 N C 0.476 175.532 175.510 -0.757 0.000 1.016 22 N CA 1.060 53.688 53.050 -0.703 0.000 0.870 22 N CB 0.191 37.962 38.487 -1.194 0.000 0.979 22 N HN 0.164 nan 8.380 nan 0.000 0.431 23 F N -0.609 119.343 119.950 0.004 0.000 2.781 23 F HA 0.418 4.944 4.527 -0.002 0.000 0.322 23 F C 1.080 176.885 175.800 0.008 0.000 1.108 23 F CA -0.271 57.732 58.000 0.004 0.000 1.179 23 F CB 0.473 39.474 39.000 0.002 0.000 1.072 23 F HN -0.120 nan 8.300 nan 0.000 0.545 24 G N 1.091 109.958 108.800 0.111 0.000 2.619 24 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.686 24 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.686 24 G C -0.819 174.124 174.900 0.072 0.000 1.256 24 G CA -1.353 43.796 45.100 0.081 0.000 0.826 24 G HN 0.080 nan 8.290 nan 0.000 0.619 25 K N 0.315 120.744 120.400 0.048 0.000 2.350 25 K HA 0.469 4.787 4.320 -0.003 0.000 0.279 25 K C 1.387 178.013 176.600 0.043 0.000 1.027 25 K CA 0.870 57.181 56.287 0.040 0.000 0.969 25 K CB 1.056 33.571 32.500 0.026 0.000 0.954 25 K HN 2.208 nan 8.250 nan 0.000 0.474 26 G N 1.267 110.091 108.800 0.040 0.000 2.194 26 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.236 26 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.236 26 G C 1.089 176.014 174.900 0.041 0.000 0.987 26 G CA 0.377 45.495 45.100 0.030 0.000 0.635 26 G HN 0.548 nan 8.290 nan 0.000 0.520 27 S N -1.261 114.483 115.700 0.074 0.000 2.392 27 S HA 0.158 4.626 4.470 -0.003 0.000 0.232 27 S C 0.985 175.627 174.600 0.069 0.000 1.041 27 S CA 1.646 59.903 58.200 0.094 0.000 1.026 27 S CB 0.120 63.437 63.200 0.196 0.000 0.845 27 S HN 1.655 nan 8.310 nan 0.000 0.465 28 V N 1.353 121.306 119.914 0.065 0.000 3.048 28 V HA 0.742 4.860 4.120 -0.003 0.000 0.303 28 V C -1.777 174.342 176.094 0.042 0.000 1.214 28 V CA -1.080 61.253 62.300 0.054 0.000 0.984 28 V CB 2.026 33.890 31.823 0.067 0.000 1.054 28 V HN 0.459 nan 8.190 nan 0.000 0.430 29 M N 4.108 123.731 119.600 0.038 0.000 2.660 29 M HA 0.607 5.085 4.480 -0.003 0.000 0.281 29 M C -1.304 175.019 176.300 0.038 0.000 1.131 29 M CA -0.847 54.473 55.300 0.032 0.000 0.858 29 M CB 1.837 34.449 32.600 0.020 0.000 1.732 29 M HN 0.520 nan 8.290 nan 0.000 0.516 30 R N 1.184 121.706 120.500 0.037 0.000 2.643 30 R HA 0.370 4.708 4.340 -0.003 0.000 0.270 30 R C 0.754 177.082 176.300 0.047 0.000 1.061 30 R CA -0.259 55.866 56.100 0.043 0.000 1.107 30 R CB 0.787 31.109 30.300 0.036 0.000 0.999 30 R HN 0.708 nan 8.270 nan 0.000 0.460 31 L N 1.323 122.585 121.223 0.065 0.000 2.109 31 L HA -0.064 4.274 4.340 -0.003 0.000 0.207 31 L C 2.172 179.077 176.870 0.058 0.000 1.086 31 L CA 1.497 56.383 54.840 0.077 0.000 0.760 31 L CB -0.410 41.722 42.059 0.121 0.000 0.910 31 L HN 0.906 nan 8.230 nan 0.000 0.437 32 G N -0.729 108.101 108.800 0.049 0.000 2.744 32 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.211 32 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.211 32 G C 0.589 175.509 174.900 0.033 0.000 1.143 32 G CA -0.210 44.913 45.100 0.040 0.000 0.788 32 G HN 0.218 nan 8.290 nan 0.000 0.534 33 E N 0.561 120.780 120.200 0.031 0.000 2.458 33 E HA 0.157 4.505 4.350 -0.003 0.000 0.264 33 E C -0.210 176.404 176.600 0.023 0.000 1.097 33 E CA 0.428 56.843 56.400 0.025 0.000 0.973 33 E CB 0.306 30.019 29.700 0.023 0.000 0.963 33 E HN 0.339 nan 8.360 nan 0.000 0.451 34 E N 1.149 121.362 120.200 0.020 0.000 2.224 34 E HA 0.340 4.688 4.350 -0.003 0.000 0.265 34 E C -1.499 175.111 176.600 0.016 0.000 0.878 34 E CA -0.810 55.602 56.400 0.020 0.000 0.759 34 E CB 2.122 31.835 29.700 0.022 0.000 1.164 34 E HN 0.272 nan 8.360 nan 0.000 0.414 35 V N 3.729 123.651 119.914 0.014 0.000 2.432 35 V HA 0.422 4.540 4.120 -0.003 0.000 0.271 35 V C 0.870 176.971 176.094 0.011 0.000 1.046 35 V CA 0.496 62.802 62.300 0.011 0.000 0.945 35 V CB 0.959 32.787 31.823 0.007 0.000 0.992 35 V HN 0.866 nan 8.190 nan 0.000 0.471 36 R N 4.080 124.587 120.500 0.010 0.000 2.334 36 R HA 0.308 4.646 4.340 -0.003 0.000 0.212 36 R C 0.873 177.178 176.300 0.008 0.000 0.897 36 R CA 0.082 56.188 56.100 0.010 0.000 1.056 36 R CB -0.322 29.984 30.300 0.010 0.000 1.046 36 R HN 0.711 nan 8.270 nan 0.000 0.513 37 Q N 1.524 121.328 119.800 0.008 0.000 2.359 37 Q HA 0.152 4.490 4.340 -0.003 0.000 0.249 37 Q C -1.492 174.511 176.000 0.005 0.000 1.181 37 Q CA -2.150 53.657 55.803 0.007 0.000 0.897 37 Q CB 1.672 30.415 28.738 0.008 0.000 1.424 37 Q HN 0.346 nan 8.270 nan 0.000 0.478 38 P HA -0.006 nan 4.420 nan 0.000 0.227 38 P C 0.939 178.240 177.300 0.001 0.000 1.161 38 P CA 1.187 64.288 63.100 0.002 0.000 0.788 38 P CB -0.150 31.551 31.700 0.002 0.000 0.822 39 I N -1.751 118.820 120.570 0.003 0.000 5.126 39 I HA -0.243 3.925 4.170 -0.003 0.000 0.045 39 I C 0.220 176.337 176.117 0.000 0.000 0.754 39 I CA 1.065 62.367 61.300 0.003 0.000 0.464 39 I CB -2.369 35.633 38.000 0.004 0.000 0.845 39 I HN 0.280 nan 8.210 nan 0.000 0.160 40 S N 0.352 116.051 115.700 -0.001 0.000 2.603 40 S HA 0.886 5.355 4.470 -0.003 0.000 0.274 40 S C -0.485 174.112 174.600 -0.004 0.000 1.168 40 S CA 0.133 58.331 58.200 -0.003 0.000 0.963 40 S CB 1.198 64.397 63.200 -0.002 0.000 1.078 40 S HN 2.589 nan 8.310 nan 0.000 0.477 41 V N -0.369 119.540 119.914 -0.009 0.000 3.181 41 V HA 0.739 4.857 4.120 -0.003 0.000 0.308 41 V C -1.385 174.699 176.094 -0.015 0.000 1.214 41 V CA -1.153 61.141 62.300 -0.011 0.000 1.053 41 V CB 1.699 33.515 31.823 -0.013 0.000 1.069 41 V HN 0.858 nan 8.190 nan 0.000 0.441 42 I N 1.963 122.523 120.570 -0.017 0.000 2.359 42 I HA 0.448 4.616 4.170 -0.003 0.000 0.284 42 I C -2.542 173.557 176.117 -0.030 0.000 1.018 42 I CA -2.015 59.273 61.300 -0.020 0.000 1.173 42 I CB 1.944 39.935 38.000 -0.015 0.000 1.326 42 I HN 0.458 nan 8.210 nan 0.000 0.462 43 P HA -0.085 nan 4.420 nan 0.000 0.261 43 P C 0.828 178.083 177.300 -0.074 0.000 1.173 43 P CA 0.454 63.516 63.100 -0.063 0.000 0.760 43 P CB 0.612 32.268 31.700 -0.073 0.000 0.783 44 T N 2.506 117.004 114.554 -0.095 0.000 3.160 44 T HA 0.125 4.473 4.350 -0.003 0.000 0.257 44 T C 1.502 176.074 174.700 -0.214 0.000 1.147 44 T CA 1.125 63.160 62.100 -0.109 0.000 1.064 44 T CB -1.121 67.690 68.868 -0.094 0.000 0.949 44 T HN 0.688 nan 8.240 nan 0.000 0.526 45 G N 0.520 109.143 108.800 -0.295 0.000 2.205 45 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.261 45 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.261 45 G C 0.289 174.810 174.900 -0.632 0.000 0.980 45 G CA 0.498 45.234 45.100 -0.606 0.000 0.632 45 G HN 0.902 nan 8.290 nan 0.000 0.533 46 S N -0.213 115.211 115.700 -0.461 0.000 2.596 46 S HA 0.676 5.144 4.470 -0.003 0.000 0.318 46 S C 1.610 176.076 174.600 -0.224 0.000 1.097 46 S CA -0.260 57.676 58.200 -0.439 0.000 1.080 46 S CB 0.803 63.645 63.200 -0.595 0.000 0.991 46 S HN 0.357 nan 8.310 nan 0.000 0.471 47 I N 3.816 124.277 120.570 -0.181 0.000 2.142 47 I HA -0.153 4.015 4.170 -0.003 0.000 0.240 47 I C 2.657 178.728 176.117 -0.076 0.000 1.078 47 I CA 1.368 62.591 61.300 -0.128 0.000 1.343 47 I CB -0.859 37.059 38.000 -0.138 0.000 1.046 47 I HN 0.745 nan 8.210 nan 0.000 0.405 48 S N 1.901 117.578 115.700 -0.039 0.000 2.359 48 S HA -0.252 4.216 4.470 -0.003 0.000 0.223 48 S C 2.007 176.630 174.600 0.039 0.000 1.039 48 S CA 1.444 59.652 58.200 0.014 0.000 1.042 48 S CB -1.086 62.159 63.200 0.074 0.000 0.915 48 S HN 0.364 nan 8.310 nan 0.000 0.439 49 L N 2.536 123.800 121.223 0.069 0.000 2.046 49 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 49 L C 1.844 178.722 176.870 0.012 0.000 1.077 49 L CA 2.030 56.912 54.840 0.071 0.000 0.747 49 L CB -1.105 41.018 42.059 0.106 0.000 0.896 49 L HN 0.112 nan 8.230 nan 0.000 0.432 50 D N -0.725 119.659 120.400 -0.028 0.000 2.116 50 D HA -0.184 4.455 4.640 -0.003 0.000 0.193 50 D C 2.259 178.548 176.300 -0.018 0.000 0.998 50 D CA 1.868 55.846 54.000 -0.037 0.000 0.836 50 D CB -0.197 40.565 40.800 -0.064 0.000 0.951 50 D HN 0.312 nan 8.370 nan 0.000 0.449 51 V N 1.205 121.112 119.914 -0.012 0.000 2.358 51 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 51 V C 2.541 178.647 176.094 0.020 0.000 1.047 51 V CA 1.561 63.864 62.300 0.006 0.000 1.035 51 V CB -0.843 30.988 31.823 0.013 0.000 0.658 51 V HN 0.164 nan 8.190 nan 0.000 0.452 52 A N 0.085 122.921 122.820 0.026 0.000 1.978 52 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 52 A C 2.178 179.771 177.584 0.016 0.000 1.170 52 A CA 1.787 53.843 52.037 0.032 0.000 0.636 52 A CB -0.585 18.440 19.000 0.043 0.000 0.810 52 A HN 0.536 nan 8.150 nan 0.000 0.448 53 L N -1.553 119.674 121.223 0.007 0.000 2.376 53 L HA 0.065 4.403 4.340 -0.003 0.000 0.219 53 L C 2.059 178.925 176.870 -0.007 0.000 1.133 53 L CA 0.724 55.561 54.840 -0.005 0.000 0.816 53 L CB -0.374 41.681 42.059 -0.007 0.000 0.933 53 L HN 0.600 nan 8.230 nan 0.000 0.449 54 G N 0.862 109.663 108.800 0.001 0.000 2.212 54 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.266 54 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.266 54 G C 0.848 175.749 174.900 0.001 0.000 0.978 54 G CA 0.631 45.733 45.100 0.003 0.000 0.632 54 G HN 0.546 nan 8.290 nan 0.000 0.537 55 I N -3.700 116.868 120.570 -0.004 0.000 4.225 55 I HA 0.582 4.750 4.170 -0.003 0.000 0.327 55 I C 1.463 177.574 176.117 -0.011 0.000 1.422 55 I CA 0.413 61.710 61.300 -0.005 0.000 1.150 55 I CB 0.489 38.486 38.000 -0.005 0.000 1.192 55 I HN 1.154 nan 8.210 nan 0.000 0.440 56 G N 1.185 109.977 108.800 -0.015 0.000 2.148 56 G HA2 0.019 3.977 3.960 -0.003 0.000 0.254 56 G HA3 0.019 3.977 3.960 -0.003 0.000 0.254 56 G C 0.417 175.297 174.900 -0.032 0.000 0.981 56 G CA 0.024 45.109 45.100 -0.025 0.000 0.670 56 G HN 1.384 nan 8.290 nan 0.000 0.528 57 G N -1.699 107.086 108.800 -0.026 0.000 2.356 57 G HA2 0.465 4.423 3.960 -0.003 0.000 0.288 57 G HA3 0.465 4.423 3.960 -0.003 0.000 0.288 57 G C -0.619 174.271 174.900 -0.017 0.000 1.302 57 G CA -0.523 44.560 45.100 -0.028 0.000 0.887 57 G HN 0.920 nan 8.290 nan 0.000 0.521 58 L N 2.567 123.782 121.223 -0.015 0.000 2.410 58 L HA 0.312 4.650 4.340 -0.003 0.000 0.273 58 L C -1.462 175.407 176.870 -0.003 0.000 1.152 58 L CA -1.379 53.457 54.840 -0.006 0.000 0.855 58 L CB 0.863 42.920 42.059 -0.003 0.000 1.129 58 L HN 0.352 nan 8.230 nan 0.000 0.463 59 P HA 0.071 nan 4.420 nan 0.000 0.269 59 P C -0.777 176.527 177.300 0.007 0.000 1.209 59 P CA -0.115 62.989 63.100 0.005 0.000 0.776 59 P CB 0.750 32.457 31.700 0.011 0.000 0.876 60 R N 0.956 121.459 120.500 0.006 0.000 2.500 60 R HA 0.443 4.781 4.340 -0.003 0.000 0.277 60 R C 1.212 177.520 176.300 0.012 0.000 1.026 60 R CA 0.266 56.369 56.100 0.005 0.000 1.058 60 R CB 0.394 30.695 30.300 0.001 0.000 1.078 60 R HN 0.833 nan 8.270 nan 0.000 0.509 61 G N 1.411 110.218 108.800 0.011 0.000 2.155 61 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.257 61 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.257 61 G C 0.007 174.926 174.900 0.033 0.000 0.983 61 G CA 0.118 45.230 45.100 0.018 0.000 0.676 61 G HN 0.363 nan 8.290 nan 0.000 0.528 62 R N -0.756 119.765 120.500 0.036 0.000 2.832 62 R HA 0.670 5.008 4.340 -0.003 0.000 0.271 62 R C 0.006 176.350 176.300 0.074 0.000 0.996 62 R CA -0.906 55.228 56.100 0.056 0.000 0.977 62 R CB 1.529 31.858 30.300 0.049 0.000 1.168 62 R HN 0.137 nan 8.270 nan 0.000 0.482 63 V N 3.468 123.451 119.914 0.115 0.000 2.461 63 V HA 0.287 4.405 4.120 -0.003 0.000 0.275 63 V C 0.154 176.344 176.094 0.160 0.000 1.047 63 V CA -0.351 62.056 62.300 0.178 0.000 0.955 63 V CB 1.057 33.019 31.823 0.232 0.000 0.988 63 V HN 0.438 nan 8.190 nan 0.000 0.471 64 I N 4.119 124.791 120.570 0.169 0.000 2.646 64 I HA 0.491 4.659 4.170 -0.003 0.000 0.299 64 I C -0.087 176.146 176.117 0.193 0.000 1.036 64 I CA -0.416 60.962 61.300 0.129 0.000 1.074 64 I CB 1.986 40.025 38.000 0.066 0.000 1.258 64 I HN 0.686 nan 8.210 nan 0.000 0.430 65 E N 5.757 126.048 120.200 0.150 0.000 2.199 65 E HA 0.554 4.902 4.350 -0.003 0.000 0.265 65 E C -1.417 175.245 176.600 0.102 0.000 0.882 65 E CA -0.428 56.079 56.400 0.178 0.000 0.759 65 E CB 1.373 31.183 29.700 0.183 0.000 1.148 65 E HN 0.514 nan 8.360 nan 0.000 0.412 66 I N 6.638 127.267 120.570 0.098 0.000 2.621 66 I HA 0.186 4.354 4.170 -0.003 0.000 0.276 66 I C -0.693 175.451 176.117 0.045 0.000 1.118 66 I CA -0.790 60.518 61.300 0.014 0.000 1.159 66 I CB -0.091 37.928 38.000 0.031 0.000 1.357 66 I HN 0.496 nan 8.210 nan 0.000 0.513 67 Y N 3.942 124.269 120.300 0.045 0.000 2.392 67 Y HA 0.935 5.485 4.550 -0.001 0.000 0.323 67 Y C 0.455 176.371 175.900 0.027 0.000 1.291 67 Y CA -0.966 57.153 58.100 0.032 0.000 1.345 67 Y CB 0.905 39.376 38.460 0.017 0.000 1.320 67 Y HN 0.484 nan 8.280 nan 0.000 0.518 68 G N 0.164 109.165 108.800 0.335 0.000 2.361 68 G HA2 0.322 4.280 3.960 -0.003 0.000 0.305 68 G HA3 0.322 4.280 3.960 -0.003 0.000 0.305 68 G C -3.534 171.440 174.900 0.124 0.000 1.367 68 G CA -1.332 43.892 45.100 0.206 0.000 0.951 68 G HN 0.575 nan 8.290 nan 0.000 0.615 69 P HA 0.518 nan 4.420 nan 0.000 0.276 69 P C 0.446 177.766 177.300 0.033 0.000 1.261 69 P CA 0.392 63.520 63.100 0.047 0.000 0.800 69 P CB 0.292 32.011 31.700 0.033 0.000 1.066 70 E N -0.256 119.957 120.200 0.021 0.000 2.418 70 E HA 0.178 4.526 4.350 -0.003 0.000 0.261 70 E C 0.666 177.266 176.600 -0.001 0.000 1.070 70 E CA 0.390 56.797 56.400 0.012 0.000 0.931 70 E CB -1.107 28.596 29.700 0.005 0.000 0.954 70 E HN 0.478 nan 8.360 nan 0.000 0.439 71 S N -0.565 115.129 115.700 -0.011 0.000 3.476 71 S HA -0.226 4.242 4.470 -0.003 0.000 0.309 71 S C 1.346 175.932 174.600 -0.024 0.000 1.222 71 S CA 1.171 59.352 58.200 -0.032 0.000 0.922 71 S CB -2.064 61.109 63.200 -0.045 0.000 1.023 71 S HN 1.605 nan 8.310 nan 0.000 0.591 72 S N -0.289 115.409 115.700 -0.002 0.000 2.548 72 S HA 0.466 4.934 4.470 -0.003 0.000 0.215 72 S C 1.631 176.242 174.600 0.018 0.000 0.976 72 S CA 0.782 58.981 58.200 -0.002 0.000 0.908 72 S CB 0.584 63.788 63.200 0.007 0.000 0.781 72 S HN 1.959 nan 8.310 nan 0.000 0.519 73 G N 1.502 110.330 108.800 0.046 0.000 2.184 73 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.206 73 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.206 73 G C 0.796 175.778 174.900 0.137 0.000 0.995 73 G CA 0.214 45.382 45.100 0.113 0.000 0.651 73 G HN 0.463 nan 8.290 nan 0.000 0.511 74 K N 0.181 120.637 120.400 0.094 0.000 2.000 74 K HA -0.147 4.171 4.320 -0.003 0.000 0.218 74 K C 2.618 179.284 176.600 0.110 0.000 1.053 74 K CA 2.327 58.669 56.287 0.091 0.000 0.946 74 K CB -0.650 31.892 32.500 0.071 0.000 0.723 74 K HN 0.378 nan 8.250 nan 0.000 0.446 75 T N 0.847 115.469 114.554 0.113 0.000 2.580 75 T HA -0.213 4.136 4.350 -0.003 0.000 0.265 75 T C 2.006 176.801 174.700 0.158 0.000 1.063 75 T CA 2.202 64.388 62.100 0.144 0.000 1.170 75 T CB -0.815 68.139 68.868 0.143 0.000 0.863 75 T HN 0.319 nan 8.240 nan 0.000 0.418 76 T N 1.920 116.584 114.554 0.185 0.000 2.624 76 T HA -0.195 4.154 4.350 -0.003 0.000 0.266 76 T C 2.080 176.861 174.700 0.134 0.000 1.050 76 T CA 1.691 63.913 62.100 0.203 0.000 1.163 76 T CB -0.903 68.114 68.868 0.248 0.000 0.861 76 T HN 0.159 nan 8.240 nan 0.000 0.443 77 V N 1.619 121.629 119.914 0.160 0.000 2.220 77 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 77 V C 2.878 179.035 176.094 0.105 0.000 1.049 77 V CA 1.946 64.325 62.300 0.132 0.000 1.003 77 V CB -1.399 30.493 31.823 0.115 0.000 0.634 77 V HN 0.607 nan 8.190 nan 0.000 0.444 78 A N -0.417 122.460 122.820 0.095 0.000 1.971 78 A HA -0.261 4.057 4.320 -0.003 0.000 0.222 78 A C 2.219 179.854 177.584 0.084 0.000 1.182 78 A CA 2.372 54.458 52.037 0.082 0.000 0.649 78 A CB -0.699 18.357 19.000 0.093 0.000 0.818 78 A HN 0.535 nan 8.150 nan 0.000 0.458 79 L N -2.227 119.040 121.223 0.073 0.000 1.994 79 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 79 L C 2.578 179.415 176.870 -0.054 0.000 1.071 79 L CA 1.945 56.782 54.840 -0.005 0.000 0.745 79 L CB -0.841 41.170 42.059 -0.080 0.000 0.892 79 L HN 0.521 nan 8.230 nan 0.000 0.431 80 H N -0.579 118.457 119.070 -0.058 0.000 2.319 80 H HA -0.220 4.334 4.556 -0.003 0.000 0.297 80 H C 2.302 177.590 175.328 -0.066 0.000 1.097 80 H CA 1.501 57.496 56.048 -0.089 0.000 1.285 80 H CB -0.065 29.627 29.762 -0.116 0.000 1.368 80 H HN 0.404 nan 8.280 nan 0.000 0.495 81 A N 0.220 123.098 122.820 0.098 0.000 1.927 81 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 81 A C 2.609 180.206 177.584 0.022 0.000 1.185 81 A CA 2.185 54.244 52.037 0.038 0.000 0.639 81 A CB -1.034 17.983 19.000 0.028 0.000 0.820 81 A HN 0.260 nan 8.150 nan 0.000 0.451 82 V N -0.373 119.555 119.914 0.024 0.000 2.244 82 V HA -0.223 3.895 4.120 -0.003 0.000 0.244 82 V C 3.072 179.164 176.094 -0.003 0.000 1.042 82 V CA 1.991 64.300 62.300 0.014 0.000 1.006 82 V CB -1.498 30.341 31.823 0.028 0.000 0.641 82 V HN 0.663 nan 8.190 nan 0.000 0.446 83 A N 0.778 123.588 122.820 -0.016 0.000 1.884 83 A HA -0.319 4.000 4.320 -0.003 0.000 0.219 83 A C 2.077 179.654 177.584 -0.012 0.000 1.197 83 A CA 2.485 54.507 52.037 -0.026 0.000 0.637 83 A CB -0.883 18.093 19.000 -0.040 0.000 0.827 83 A HN 0.626 nan 8.150 nan 0.000 0.450 84 N N 0.255 118.956 118.700 0.002 0.000 2.069 84 N HA -0.136 4.602 4.740 -0.003 0.000 0.191 84 N C 1.923 177.424 175.510 -0.014 0.000 1.031 84 N CA 1.699 54.743 53.050 -0.010 0.000 0.852 84 N CB -0.709 37.768 38.487 -0.016 0.000 1.018 84 N HN 0.502 nan 8.380 nan 0.000 0.423 85 A N 1.241 124.055 122.820 -0.010 0.000 1.978 85 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 85 A C 2.187 179.763 177.584 -0.013 0.000 1.170 85 A CA 1.344 53.374 52.037 -0.011 0.000 0.636 85 A CB -0.496 18.499 19.000 -0.008 0.000 0.810 85 A HN 0.372 nan 8.150 nan 0.000 0.448 86 Q N -0.957 118.835 119.800 -0.014 0.000 2.083 86 Q HA 0.003 4.341 4.340 -0.003 0.000 0.198 86 Q C 2.432 178.420 176.000 -0.018 0.000 0.969 86 Q CA 1.034 56.828 55.803 -0.016 0.000 0.838 86 Q CB -0.342 28.384 28.738 -0.020 0.000 0.900 86 Q HN 0.671 nan 8.270 nan 0.000 0.436 87 A N 1.200 124.008 122.820 -0.020 0.000 2.024 87 A HA -0.105 4.213 4.320 -0.003 0.000 0.220 87 A C 1.981 179.553 177.584 -0.020 0.000 1.164 87 A CA 1.522 53.545 52.037 -0.022 0.000 0.643 87 A CB -0.481 18.504 19.000 -0.024 0.000 0.806 87 A HN 0.345 nan 8.150 nan 0.000 0.451 88 A N -1.147 121.662 122.820 -0.018 0.000 2.359 88 A HA 0.441 4.760 4.320 -0.003 0.000 0.240 88 A C 1.562 179.138 177.584 -0.014 0.000 1.306 88 A CA 0.859 52.886 52.037 -0.017 0.000 0.898 88 A CB -1.439 17.551 19.000 -0.016 0.000 0.956 88 A HN 1.860 nan 8.150 nan 0.000 0.497 89 G N -1.164 107.627 108.800 -0.015 0.000 2.225 89 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.267 89 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.267 89 G C 0.625 175.519 174.900 -0.012 0.000 1.024 89 G CA 0.440 45.532 45.100 -0.013 0.000 0.784 89 G HN 1.374 nan 8.290 nan 0.000 0.507 90 G N -1.096 107.697 108.800 -0.012 0.000 2.451 90 G HA2 0.645 4.603 3.960 -0.003 0.000 0.303 90 G HA3 0.645 4.603 3.960 -0.003 0.000 0.303 90 G C 0.038 174.933 174.900 -0.009 0.000 1.166 90 G CA -1.027 44.067 45.100 -0.010 0.000 0.884 90 G HN 0.550 nan 8.290 nan 0.000 0.514 91 I N 0.993 121.559 120.570 -0.007 0.000 2.353 91 I HA 0.497 4.665 4.170 -0.003 0.000 0.293 91 I C 0.529 176.644 176.117 -0.003 0.000 0.992 91 I CA -0.429 60.868 61.300 -0.005 0.000 1.268 91 I CB 1.716 39.713 38.000 -0.005 0.000 1.387 91 I HN 0.504 nan 8.210 nan 0.000 0.478 92 A N 5.216 128.038 122.820 0.003 0.000 2.365 92 A HA 0.933 5.251 4.320 -0.003 0.000 0.318 92 A C -0.806 176.795 177.584 0.028 0.000 1.091 92 A CA -0.552 51.492 52.037 0.012 0.000 0.763 92 A CB 1.601 20.612 19.000 0.019 0.000 1.248 92 A HN 0.781 nan 8.150 nan 0.000 0.442 93 A N 0.886 123.725 122.820 0.032 0.000 2.371 93 A HA 0.741 5.060 4.320 -0.003 0.000 0.311 93 A C -1.460 176.179 177.584 0.090 0.000 1.068 93 A CA -0.348 51.719 52.037 0.051 0.000 0.744 93 A CB 0.846 19.851 19.000 0.008 0.000 1.239 93 A HN 1.238 nan 8.150 nan 0.000 0.435 94 F N 3.977 123.907 119.950 -0.034 0.000 2.382 94 F HA 0.476 5.001 4.527 -0.003 0.000 0.361 94 F C -0.474 175.315 175.800 -0.018 0.000 1.109 94 F CA -0.877 57.104 58.000 -0.030 0.000 1.031 94 F CB 1.000 39.991 39.000 -0.016 0.000 1.234 94 F HN 0.382 nan 8.300 nan 0.000 0.445 95 I N 4.678 125.103 120.570 -0.241 0.000 2.293 95 I HA 0.057 4.225 4.170 -0.003 0.000 0.299 95 I C -0.107 175.920 176.117 -0.150 0.000 1.153 95 I CA -0.103 61.120 61.300 -0.128 0.000 1.302 95 I CB -0.283 37.629 38.000 -0.147 0.000 1.460 95 I HN 0.499 nan 8.210 nan 0.000 0.552 96 D N 5.251 125.723 120.400 0.120 0.000 2.280 96 D HA 0.491 5.129 4.640 -0.003 0.000 0.243 96 D C 0.482 176.898 176.300 0.193 0.000 1.129 96 D CA -0.207 53.938 54.000 0.242 0.000 0.848 96 D CB 1.343 42.457 40.800 0.523 0.000 1.107 96 D HN 0.567 nan 8.370 nan 0.000 0.471 97 A N 3.995 126.857 122.820 0.071 0.000 2.603 97 A HA 0.181 4.499 4.320 -0.003 0.000 0.277 97 A C 0.961 178.391 177.584 -0.257 0.000 1.158 97 A CA -0.326 51.688 52.037 -0.038 0.000 0.962 97 A CB 0.321 19.308 19.000 -0.023 0.000 1.189 97 A HN 0.553 nan 8.150 nan 0.000 0.552 98 E N -0.386 119.699 120.200 -0.192 0.000 2.508 98 E HA 0.072 4.420 4.350 -0.003 0.000 0.217 98 E C -0.607 175.889 176.600 -0.174 0.000 0.896 98 E CA -0.045 56.228 56.400 -0.212 0.000 1.118 98 E CB 0.149 29.838 29.700 -0.019 0.000 1.133 98 E HN 0.598 nan 8.360 nan 0.000 0.526 99 H N -0.464 118.661 119.070 0.092 0.000 2.692 99 H HA -0.188 4.367 4.556 -0.002 0.000 0.316 99 H C 0.687 176.044 175.328 0.047 0.000 1.176 99 H CA 0.805 56.892 56.048 0.065 0.000 1.142 99 H CB -2.277 27.510 29.762 0.042 0.000 1.475 99 H HN 0.290 nan 8.280 nan 0.000 0.423 100 A N -0.368 122.543 122.820 0.152 0.000 2.074 100 A HA 0.203 4.521 4.320 -0.003 0.000 0.200 100 A C 1.098 178.707 177.584 0.042 0.000 1.335 100 A CA 0.085 52.172 52.037 0.083 0.000 0.922 100 A CB 0.589 19.630 19.000 0.069 0.000 0.972 100 A HN 0.204 nan 8.150 nan 0.000 0.475 101 L N 1.881 123.123 121.223 0.031 0.000 2.769 101 L HA 0.023 4.361 4.340 -0.003 0.000 0.293 101 L C -0.566 176.262 176.870 -0.070 0.000 1.224 101 L CA 0.634 55.419 54.840 -0.092 0.000 0.906 101 L CB -0.309 41.541 42.059 -0.348 0.000 1.193 101 L HN 0.344 nan 8.230 nan 0.000 0.488 102 D N 7.494 127.867 120.400 -0.044 0.000 2.472 102 D HA 0.324 4.962 4.640 -0.003 0.000 0.234 102 D C -1.713 174.585 176.300 -0.003 0.000 1.088 102 D CA -2.072 51.920 54.000 -0.014 0.000 0.882 102 D CB 1.301 42.104 40.800 0.004 0.000 1.037 102 D HN 0.416 nan 8.370 nan 0.000 0.520 103 P HA -0.182 nan 4.420 nan 0.000 0.217 103 P C 0.997 178.275 177.300 -0.038 0.000 1.148 103 P CA 0.813 63.870 63.100 -0.072 0.000 0.828 103 P CB 0.656 32.308 31.700 -0.080 0.000 0.783 104 E N -0.660 119.538 120.200 -0.004 0.000 2.077 104 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 104 E C 2.096 178.716 176.600 0.033 0.000 0.989 104 E CA 1.044 57.449 56.400 0.008 0.000 0.800 104 E CB -1.153 28.560 29.700 0.021 0.000 0.746 104 E HN 0.372 nan 8.360 nan 0.000 0.452 105 Y N 1.125 121.384 120.300 -0.068 0.000 2.163 105 Y HA -0.160 4.389 4.550 -0.003 0.000 0.288 105 Y C 2.203 178.044 175.900 -0.099 0.000 1.136 105 Y CA 1.565 59.621 58.100 -0.073 0.000 1.147 105 Y CB -0.639 37.779 38.460 -0.070 0.000 0.987 105 Y HN 0.004 nan 8.280 nan 0.000 0.509 106 A N 0.707 123.446 122.820 -0.136 0.000 1.903 106 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 106 A C 2.304 179.733 177.584 -0.259 0.000 1.191 106 A CA 2.356 54.242 52.037 -0.251 0.000 0.638 106 A CB -0.791 18.115 19.000 -0.158 0.000 0.823 106 A HN 0.542 nan 8.150 nan 0.000 0.451 107 K N -0.800 119.499 120.400 -0.168 0.000 2.063 107 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 107 K C 2.214 178.712 176.600 -0.170 0.000 1.048 107 K CA 1.712 57.916 56.287 -0.138 0.000 0.928 107 K CB -0.143 32.305 32.500 -0.088 0.000 0.713 107 K HN 0.370 nan 8.250 nan 0.000 0.442 108 K N 1.490 121.769 120.400 -0.201 0.000 2.044 108 K HA -0.139 4.179 4.320 -0.003 0.000 0.210 108 K C 1.595 178.029 176.600 -0.278 0.000 1.049 108 K CA 1.468 57.631 56.287 -0.208 0.000 0.927 108 K CB -0.287 32.087 32.500 -0.209 0.000 0.713 108 K HN 0.111 nan 8.250 nan 0.000 0.443 109 L N -0.850 120.097 121.223 -0.460 0.000 2.610 109 L HA 0.148 4.486 4.340 -0.003 0.000 0.232 109 L C 0.978 177.683 176.870 -0.275 0.000 1.149 109 L CA 0.445 54.992 54.840 -0.488 0.000 0.872 109 L CB -0.470 41.089 42.059 -0.832 0.000 0.992 109 L HN 0.598 nan 8.230 nan 0.000 0.447 110 G N 0.214 108.893 108.800 -0.201 0.000 2.140 110 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.211 110 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.211 110 G C -0.056 174.780 174.900 -0.107 0.000 1.013 110 G CA -0.190 44.838 45.100 -0.120 0.000 0.705 110 G HN 0.078 nan 8.290 nan 0.000 0.508 111 V N 0.392 120.226 119.914 -0.133 0.000 2.644 111 V HA 0.502 4.620 4.120 -0.003 0.000 0.295 111 V C 0.513 176.557 176.094 -0.082 0.000 1.053 111 V CA 0.101 62.339 62.300 -0.103 0.000 0.987 111 V CB 1.863 33.614 31.823 -0.120 0.000 1.006 111 V HN 0.376 nan 8.190 nan 0.000 0.472 112 D N 2.444 122.807 120.400 -0.060 0.000 2.564 112 D HA 0.125 4.763 4.640 -0.003 0.000 0.226 112 D C 1.516 177.786 176.300 -0.049 0.000 1.149 112 D CA 0.294 54.264 54.000 -0.050 0.000 0.994 112 D CB 0.700 41.477 40.800 -0.038 0.000 1.029 112 D HN 0.726 nan 8.370 nan 0.000 0.517 113 T N 0.111 114.628 114.554 -0.061 0.000 2.624 113 T HA -0.294 4.054 4.350 -0.003 0.000 0.268 113 T C 1.386 176.058 174.700 -0.047 0.000 1.041 113 T CA 1.400 63.462 62.100 -0.064 0.000 1.159 113 T CB -0.294 68.532 68.868 -0.071 0.000 0.863 113 T HN 0.225 nan 8.240 nan 0.000 0.434 114 D N 1.575 121.951 120.400 -0.040 0.000 2.203 114 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 114 D C 1.986 178.272 176.300 -0.024 0.000 0.997 114 D CA 1.515 55.497 54.000 -0.030 0.000 0.863 114 D CB -0.404 40.380 40.800 -0.027 0.000 0.928 114 D HN 0.502 nan 8.370 nan 0.000 0.458 115 S N -0.187 115.499 115.700 -0.024 0.000 2.597 115 S HA 0.115 4.583 4.470 -0.003 0.000 0.224 115 S C 0.482 175.074 174.600 -0.012 0.000 0.955 115 S CA -0.504 57.686 58.200 -0.017 0.000 0.933 115 S CB 0.357 63.547 63.200 -0.017 0.000 0.788 115 S HN 0.107 nan 8.310 nan 0.000 0.488 116 L N 2.614 123.827 121.223 -0.016 0.000 2.281 116 L HA 0.451 4.789 4.340 -0.003 0.000 0.285 116 L C -0.829 176.046 176.870 0.009 0.000 1.074 116 L CA -0.460 54.377 54.840 -0.005 0.000 0.817 116 L CB 0.293 42.339 42.059 -0.023 0.000 1.168 116 L HN -0.014 nan 8.230 nan 0.000 0.434 117 L N 6.152 127.391 121.223 0.027 0.000 2.367 117 L HA 0.462 4.800 4.340 -0.003 0.000 0.275 117 L C -0.166 176.747 176.870 0.072 0.000 1.129 117 L CA 0.378 55.239 54.840 0.035 0.000 0.839 117 L CB 1.329 43.405 42.059 0.028 0.000 1.133 117 L HN 0.398 nan 8.230 nan 0.000 0.453 118 V N 1.813 121.767 119.914 0.067 0.000 2.914 118 V HA 0.796 4.914 4.120 -0.003 0.000 0.314 118 V C -0.375 175.771 176.094 0.087 0.000 1.084 118 V CA -0.619 61.749 62.300 0.113 0.000 0.963 118 V CB 2.208 34.077 31.823 0.077 0.000 1.025 118 V HN 0.745 nan 8.190 nan 0.000 0.432 119 S N 2.179 117.947 115.700 0.113 0.000 2.536 119 S HA 0.563 5.031 4.470 -0.003 0.000 0.271 119 S C -1.368 173.294 174.600 0.103 0.000 1.134 119 S CA -0.581 57.665 58.200 0.076 0.000 0.897 119 S CB 1.937 65.168 63.200 0.052 0.000 1.094 119 S HN 0.751 nan 8.310 nan 0.000 0.473 120 Q N 3.135 122.986 119.800 0.084 0.000 3.064 120 Q HA 0.317 4.656 4.340 -0.003 0.000 0.258 120 Q C -2.611 173.452 176.000 0.105 0.000 0.972 120 Q CA -1.668 54.210 55.803 0.125 0.000 0.761 120 Q CB 1.226 30.003 28.738 0.065 0.000 1.281 120 Q HN 0.443 nan 8.270 nan 0.000 0.455 121 P HA -0.077 nan 4.420 nan 0.000 0.265 121 P C 0.028 177.372 177.300 0.073 0.000 1.187 121 P CA 0.169 63.309 63.100 0.067 0.000 0.766 121 P CB 0.779 32.512 31.700 0.054 0.000 0.820 122 D N -0.253 120.178 120.400 0.051 0.000 2.277 122 D HA -0.029 4.609 4.640 -0.003 0.000 0.208 122 D C 1.029 177.353 176.300 0.040 0.000 0.962 122 D CA 1.243 55.271 54.000 0.047 0.000 0.865 122 D CB 0.068 40.887 40.800 0.033 0.000 0.939 122 D HN 0.524 nan 8.370 nan 0.000 0.510 123 T N -4.776 109.798 114.554 0.034 0.000 2.681 123 T HA 0.515 4.863 4.350 -0.003 0.000 0.296 123 T C 1.233 175.947 174.700 0.023 0.000 1.157 123 T CA -0.334 61.781 62.100 0.025 0.000 1.025 123 T CB 1.427 70.307 68.868 0.019 0.000 1.441 123 T HN -0.126 nan 8.240 nan 0.000 0.504 124 G N -0.072 108.738 108.800 0.017 0.000 2.395 124 G HA2 0.007 3.965 3.960 -0.003 0.000 0.214 124 G HA3 0.007 3.965 3.960 -0.003 0.000 0.214 124 G C 1.051 175.962 174.900 0.018 0.000 1.177 124 G CA 0.710 45.820 45.100 0.017 0.000 0.794 124 G HN 0.761 nan 8.290 nan 0.000 0.532 125 E N 0.299 120.507 120.200 0.013 0.000 2.033 125 E HA -0.168 4.180 4.350 -0.003 0.000 0.199 125 E C 2.423 179.032 176.600 0.015 0.000 1.011 125 E CA 1.442 57.848 56.400 0.011 0.000 0.815 125 E CB -0.382 29.323 29.700 0.008 0.000 0.755 125 E HN 0.575 nan 8.360 nan 0.000 0.451 126 Q N 0.057 119.867 119.800 0.016 0.000 2.045 126 Q HA -0.282 4.057 4.340 -0.003 0.000 0.206 126 Q C 2.164 178.177 176.000 0.021 0.000 0.991 126 Q CA 1.965 57.779 55.803 0.018 0.000 0.851 126 Q CB -0.299 28.452 28.738 0.021 0.000 0.911 126 Q HN 0.312 nan 8.270 nan 0.000 0.418 127 A N 0.737 123.572 122.820 0.025 0.000 1.884 127 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 127 A C 2.086 179.685 177.584 0.025 0.000 1.197 127 A CA 1.814 53.867 52.037 0.026 0.000 0.637 127 A CB -0.994 18.025 19.000 0.030 0.000 0.827 127 A HN 0.497 nan 8.150 nan 0.000 0.450 128 L N -1.534 119.710 121.223 0.034 0.000 2.093 128 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 128 L C 2.659 179.544 176.870 0.025 0.000 1.085 128 L CA 1.718 56.584 54.840 0.044 0.000 0.755 128 L CB -0.412 41.672 42.059 0.042 0.000 0.904 128 L HN 0.529 nan 8.230 nan 0.000 0.435 129 E N 0.570 120.780 120.200 0.016 0.000 2.028 129 E HA -0.211 4.137 4.350 -0.003 0.000 0.191 129 E C 2.234 178.839 176.600 0.008 0.000 0.988 129 E CA 1.184 57.590 56.400 0.010 0.000 0.799 129 E CB -0.030 29.675 29.700 0.009 0.000 0.755 129 E HN 0.338 nan 8.360 nan 0.000 0.447 130 I N 0.668 121.243 120.570 0.009 0.000 2.151 130 I HA -0.362 3.806 4.170 -0.003 0.000 0.243 130 I C 2.428 178.544 176.117 -0.001 0.000 1.080 130 I CA 1.251 62.555 61.300 0.006 0.000 1.339 130 I CB -0.415 37.590 38.000 0.010 0.000 1.039 130 I HN 0.212 nan 8.210 nan 0.000 0.409 131 A N 0.344 123.160 122.820 -0.006 0.000 1.877 131 A HA -0.312 4.006 4.320 -0.003 0.000 0.216 131 A C 1.986 179.561 177.584 -0.014 0.000 1.186 131 A CA 2.319 54.342 52.037 -0.022 0.000 0.620 131 A CB -0.836 18.141 19.000 -0.039 0.000 0.822 131 A HN 0.511 nan 8.150 nan 0.000 0.443 132 D N -0.791 119.609 120.400 -0.001 0.000 2.092 132 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 132 D C 2.011 178.310 176.300 -0.002 0.000 0.994 132 D CA 1.990 55.991 54.000 0.001 0.000 0.828 132 D CB -0.192 40.610 40.800 0.003 0.000 0.963 132 D HN 0.462 nan 8.370 nan 0.000 0.450 133 M N -0.310 119.289 119.600 -0.001 0.000 2.073 133 M HA -0.177 4.301 4.480 -0.003 0.000 0.258 133 M C 2.375 178.673 176.300 -0.003 0.000 1.070 133 M CA 1.328 56.627 55.300 -0.001 0.000 1.103 133 M CB -0.406 32.195 32.600 0.001 0.000 1.321 133 M HN 0.167 nan 8.290 nan 0.000 0.405 134 L N -0.651 120.568 121.223 -0.006 0.000 2.042 134 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 134 L C 2.449 179.313 176.870 -0.011 0.000 1.076 134 L CA 1.051 55.886 54.840 -0.008 0.000 0.749 134 L CB -0.789 41.263 42.059 -0.012 0.000 0.893 134 L HN 0.164 nan 8.230 nan 0.000 0.432 135 V N -0.112 119.793 119.914 -0.014 0.000 2.233 135 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 135 V C 2.217 178.307 176.094 -0.006 0.000 1.050 135 V CA 1.778 64.070 62.300 -0.014 0.000 1.010 135 V CB -0.627 31.188 31.823 -0.014 0.000 0.637 135 V HN 0.425 nan 8.190 nan 0.000 0.444 136 R N 0.732 121.230 120.500 -0.003 0.000 2.366 136 R HA -0.043 4.296 4.340 -0.003 0.000 0.201 136 R C 1.966 178.265 176.300 -0.001 0.000 1.057 136 R CA 0.876 56.976 56.100 -0.001 0.000 1.086 136 R CB -0.339 29.962 30.300 0.001 0.000 0.914 136 R HN 0.695 nan 8.270 nan 0.000 0.476 137 S N -1.216 114.483 115.700 -0.002 0.000 2.535 137 S HA 0.069 4.537 4.470 -0.003 0.000 0.214 137 S C 1.527 176.126 174.600 -0.002 0.000 0.980 137 S CA 0.268 58.467 58.200 -0.002 0.000 0.907 137 S CB 0.576 63.775 63.200 -0.003 0.000 0.790 137 S HN 0.404 nan 8.310 nan 0.000 0.510 138 G N 1.153 109.951 108.800 -0.003 0.000 2.280 138 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.282 138 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.282 138 G C 0.863 175.761 174.900 -0.004 0.000 1.000 138 G CA 0.424 45.522 45.100 -0.003 0.000 0.751 138 G HN 1.273 nan 8.290 nan 0.000 0.515 139 A N -1.070 121.747 122.820 -0.005 0.000 2.195 139 A HA 0.631 4.949 4.320 -0.003 0.000 0.210 139 A C 1.148 178.728 177.584 -0.006 0.000 1.165 139 A CA 0.380 52.414 52.037 -0.005 0.000 0.806 139 A CB 0.225 19.223 19.000 -0.004 0.000 0.847 139 A HN 0.551 nan 8.150 nan 0.000 0.482 140 L N 0.112 121.330 121.223 -0.008 0.000 2.307 140 L HA 0.290 4.628 4.340 -0.003 0.000 0.282 140 L C 0.306 177.169 176.870 -0.012 0.000 1.051 140 L CA -0.750 54.084 54.840 -0.011 0.000 0.804 140 L CB 1.267 43.316 42.059 -0.016 0.000 1.197 140 L HN 0.116 nan 8.230 nan 0.000 0.431 141 D N 1.834 122.227 120.400 -0.012 0.000 2.201 141 D HA 0.211 4.849 4.640 -0.003 0.000 0.209 141 D C 0.167 176.457 176.300 -0.017 0.000 0.961 141 D CA 1.104 55.097 54.000 -0.012 0.000 0.861 141 D CB 0.874 41.668 40.800 -0.010 0.000 0.997 141 D HN 0.329 nan 8.370 nan 0.000 0.486 142 I N -0.282 120.276 120.570 -0.020 0.000 2.994 142 I HA 0.433 4.601 4.170 -0.003 0.000 0.306 142 I C -1.884 174.206 176.117 -0.045 0.000 1.195 142 I CA -1.015 60.266 61.300 -0.032 0.000 1.001 142 I CB 2.904 40.891 38.000 -0.022 0.000 1.244 142 I HN -0.249 nan 8.210 nan 0.000 0.437 143 I N 6.284 126.802 120.570 -0.086 0.000 2.627 143 I HA 0.409 4.577 4.170 -0.003 0.000 0.288 143 I C -1.793 174.192 176.117 -0.221 0.000 1.202 143 I CA -0.443 60.782 61.300 -0.124 0.000 1.050 143 I CB 1.797 39.717 38.000 -0.135 0.000 1.264 143 I HN 0.258 nan 8.210 nan 0.000 0.429 144 V N 8.000 127.771 119.914 -0.238 0.000 2.435 144 V HA 0.478 4.596 4.120 -0.003 0.000 0.290 144 V C -0.336 175.413 176.094 -0.575 0.000 1.030 144 V CA -0.500 61.576 62.300 -0.372 0.000 0.881 144 V CB 1.674 33.335 31.823 -0.269 0.000 0.983 144 V HN 0.439 nan 8.190 nan 0.000 0.445 145 I N 3.942 124.181 120.570 -0.551 0.000 2.355 145 I HA 0.364 4.532 4.170 -0.003 0.000 0.288 145 I C 0.109 176.027 176.117 -0.332 0.000 0.999 145 I CA -0.199 60.834 61.300 -0.445 0.000 1.163 145 I CB 1.176 38.971 38.000 -0.342 0.000 1.316 145 I HN 0.504 nan 8.210 nan 0.000 0.454 146 D N 3.963 124.124 120.400 -0.398 0.000 2.341 146 D HA 0.080 4.718 4.640 -0.003 0.000 0.245 146 D C 0.369 176.634 176.300 -0.057 0.000 1.106 146 D CA 0.423 54.307 54.000 -0.194 0.000 0.905 146 D CB 1.047 41.781 40.800 -0.111 0.000 1.202 146 D HN 0.541 nan 8.370 nan 0.000 0.426 147 S N 2.437 118.138 115.700 0.001 0.000 3.275 147 S HA -0.164 4.305 4.470 -0.003 0.000 0.385 147 S C 1.407 176.030 174.600 0.038 0.000 0.887 147 S CA 0.226 58.440 58.200 0.023 0.000 1.346 147 S CB -0.977 62.223 63.200 -0.000 0.000 0.955 147 S HN 0.394 nan 8.310 nan 0.000 0.587 148 V N 3.470 123.430 119.914 0.075 0.000 2.428 148 V HA -0.358 3.760 4.120 -0.003 0.000 0.255 148 V C 2.704 178.811 176.094 0.022 0.000 1.080 148 V CA 2.784 65.124 62.300 0.068 0.000 1.083 148 V CB -1.388 30.462 31.823 0.045 0.000 0.665 148 V HN 1.032 nan 8.190 nan 0.000 0.461 149 A N -0.242 122.587 122.820 0.016 0.000 1.930 149 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 149 A C 2.258 179.840 177.584 -0.004 0.000 1.175 149 A CA 1.514 53.552 52.037 0.002 0.000 0.627 149 A CB -0.581 18.420 19.000 0.002 0.000 0.815 149 A HN 0.636 nan 8.150 nan 0.000 0.443 150 A N -0.531 122.285 122.820 -0.007 0.000 2.255 150 A HA 0.294 4.612 4.320 -0.003 0.000 0.206 150 A C 1.142 178.720 177.584 -0.009 0.000 1.193 150 A CA 0.190 52.215 52.037 -0.020 0.000 0.794 150 A CB -0.644 18.329 19.000 -0.045 0.000 0.794 150 A HN 0.431 nan 8.150 nan 0.000 0.481 151 L N 1.526 122.751 121.223 0.003 0.000 2.939 151 L HA 0.093 4.431 4.340 -0.003 0.000 0.239 151 L C 0.504 177.376 176.870 0.004 0.000 1.325 151 L CA -0.599 54.247 54.840 0.009 0.000 1.170 151 L CB -0.500 41.569 42.059 0.017 0.000 1.538 151 L HN 0.338 nan 8.230 nan 0.000 0.452 152 V N -1.231 118.684 119.914 0.001 0.000 2.458 152 V HA 0.177 4.296 4.120 -0.003 0.000 0.287 152 V C -2.076 174.020 176.094 0.004 0.000 1.009 152 V CA -1.678 60.622 62.300 0.001 0.000 1.091 152 V CB -0.430 31.393 31.823 -0.000 0.000 0.960 152 V HN 0.163 nan 8.190 nan 0.000 0.476 153 P HA 0.019 nan 4.420 nan 0.000 0.267 153 P C 0.839 178.142 177.300 0.006 0.000 1.195 153 P CA 0.119 63.221 63.100 0.004 0.000 0.773 153 P CB 0.407 32.109 31.700 0.002 0.000 0.837 154 R N 2.980 123.485 120.500 0.008 0.000 2.083 154 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 154 R C 1.907 178.212 176.300 0.008 0.000 1.137 154 R CA 2.067 58.172 56.100 0.009 0.000 0.951 154 R CB -1.002 29.303 30.300 0.009 0.000 0.851 154 R HN 0.530 nan 8.270 nan 0.000 0.434 155 A N 0.734 123.558 122.820 0.006 0.000 1.986 155 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 155 A C 2.012 179.599 177.584 0.005 0.000 1.171 155 A CA 1.853 53.893 52.037 0.005 0.000 0.640 155 A CB -0.519 18.483 19.000 0.004 0.000 0.811 155 A HN 0.644 nan 8.150 nan 0.000 0.451 156 E N -0.449 119.753 120.200 0.004 0.000 2.086 156 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 156 E C 1.915 178.518 176.600 0.006 0.000 0.975 156 E CA 0.597 56.999 56.400 0.004 0.000 0.813 156 E CB -0.147 29.555 29.700 0.003 0.000 0.768 156 E HN 0.653 nan 8.360 nan 0.000 0.457 157 I N 1.616 122.191 120.570 0.008 0.000 2.069 157 I HA -0.259 3.909 4.170 -0.003 0.000 0.237 157 I C 0.676 176.800 176.117 0.010 0.000 1.053 157 I CA 1.209 62.515 61.300 0.011 0.000 1.311 157 I CB -0.443 37.565 38.000 0.014 0.000 1.030 157 I HN 0.116 nan 8.210 nan 0.000 0.398 158 E N 1.744 121.950 120.200 0.010 0.000 2.417 158 E HA 0.109 4.457 4.350 -0.003 0.000 0.261 158 E C 0.356 176.960 176.600 0.007 0.000 1.000 158 E CA -0.200 56.205 56.400 0.009 0.000 0.919 158 E CB 0.268 29.973 29.700 0.008 0.000 0.955 158 E HN 0.373 nan 8.360 nan 0.000 0.455 159 G N 4.168 112.972 108.800 0.007 0.000 2.151 159 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.269 159 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.269 159 G C -0.159 174.744 174.900 0.005 0.000 1.069 159 G CA 0.194 45.297 45.100 0.006 0.000 1.080 159 G HN 0.495 nan 8.290 nan 0.000 0.405 160 E N 0.956 121.158 120.200 0.004 0.000 2.288 160 E HA 0.531 4.879 4.350 -0.003 0.000 0.268 160 E C 0.899 177.500 176.600 0.003 0.000 0.885 160 E CA -0.855 55.547 56.400 0.003 0.000 0.767 160 E CB 1.594 31.296 29.700 0.003 0.000 1.220 160 E HN 0.623 nan 8.360 nan 0.000 0.427 161 M N 0.513 120.114 119.600 0.002 0.000 2.228 161 M HA 0.180 4.658 4.480 -0.003 0.000 0.303 161 M C 1.230 177.531 176.300 0.001 0.000 1.099 161 M CA 1.247 56.548 55.300 0.002 0.000 1.171 161 M CB -0.677 31.924 32.600 0.001 0.000 1.412 161 M HN 0.712 nan 8.290 nan 0.000 0.447 162 G N 0.055 108.855 108.800 0.001 0.000 3.124 162 G HA2 0.423 4.381 3.960 -0.003 0.000 0.212 162 G HA3 0.423 4.381 3.960 -0.003 0.000 0.212 162 G C 0.221 175.121 174.900 0.000 0.000 1.181 162 G CA 0.969 46.069 45.100 0.000 0.000 0.803 162 G HN 1.389 nan 8.290 nan 0.000 0.529 163 D N -0.245 120.156 120.400 0.000 0.000 2.181 163 D HA 0.492 5.130 4.640 -0.003 0.000 0.248 163 D C 1.067 177.367 176.300 0.000 0.000 1.020 163 D CA 0.062 54.062 54.000 0.000 0.000 0.891 163 D CB 0.453 41.253 40.800 0.000 0.000 1.187 163 D HN 0.903 nan 8.370 nan 0.000 0.443 164 S N -2.478 113.222 115.700 -0.000 0.000 3.521 164 S HA -0.209 4.259 4.470 -0.003 0.000 0.362 164 S C 0.533 175.134 174.600 0.000 0.000 1.044 164 S CA 1.573 59.773 58.200 -0.000 0.000 1.091 164 S CB -2.905 60.295 63.200 0.000 0.000 0.908 164 S HN 2.182 nan 8.310 nan 0.000 0.473 165 H N -0.938 118.132 119.070 -0.000 0.000 2.983 165 H HA 0.678 5.232 4.556 -0.003 0.000 0.222 165 H C 0.877 176.204 175.328 -0.001 0.000 1.828 165 H CA 0.176 56.224 56.048 -0.000 0.000 1.309 165 H CB -0.242 29.520 29.762 -0.001 0.000 1.644 165 H HN 1.059 nan 8.280 nan 0.000 0.561 166 V N 1.520 121.433 119.914 -0.001 0.000 3.367 166 V HA 0.279 4.397 4.120 -0.003 0.000 0.304 166 V C 1.483 177.576 176.094 -0.001 0.000 1.131 166 V CA 0.849 63.148 62.300 -0.001 0.000 1.233 166 V CB 0.900 32.723 31.823 -0.000 0.000 1.021 166 V HN 0.791 nan 8.190 nan 0.000 0.497 167 G N 4.294 113.093 108.800 -0.001 0.000 3.316 167 G HA2 0.212 4.170 3.960 -0.003 0.000 0.255 167 G HA3 0.212 4.170 3.960 -0.003 0.000 0.255 167 G C 0.501 175.401 174.900 -0.001 0.000 0.880 167 G CA 0.015 45.114 45.100 -0.001 0.000 1.956 167 G HN 0.751 nan 8.290 nan 0.000 0.634 168 L N 0.632 121.854 121.223 -0.001 0.000 2.109 168 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 168 L C 2.696 179.564 176.870 -0.002 0.000 1.086 168 L CA 1.784 56.623 54.840 -0.001 0.000 0.760 168 L CB -0.366 41.693 42.059 -0.000 0.000 0.910 168 L HN 0.514 nan 8.230 nan 0.000 0.437 169 Q N -0.911 118.887 119.800 -0.004 0.000 2.124 169 Q HA -0.209 4.129 4.340 -0.003 0.000 0.202 169 Q C 2.117 178.111 176.000 -0.010 0.000 0.977 169 Q CA 1.766 57.564 55.803 -0.007 0.000 0.850 169 Q CB -0.115 28.618 28.738 -0.008 0.000 0.901 169 Q HN 0.641 nan 8.270 nan 0.000 0.429 170 A N 0.772 123.588 122.820 -0.006 0.000 1.898 170 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 170 A C 2.079 179.666 177.584 0.003 0.000 1.181 170 A CA 1.160 53.195 52.037 -0.003 0.000 0.620 170 A CB -0.482 18.520 19.000 0.005 0.000 0.819 170 A HN 0.275 nan 8.150 nan 0.000 0.442 171 R N -1.029 119.474 120.500 0.004 0.000 2.083 171 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 171 R C 2.187 178.487 176.300 -0.000 0.000 1.137 171 R CA 1.685 57.789 56.100 0.007 0.000 0.951 171 R CB -0.763 29.540 30.300 0.005 0.000 0.851 171 R HN 0.534 nan 8.270 nan 0.000 0.434 172 L N 0.813 122.032 121.223 -0.006 0.000 1.990 172 L HA -0.237 4.101 4.340 -0.003 0.000 0.213 172 L C 2.415 179.269 176.870 -0.026 0.000 1.072 172 L CA 1.969 56.802 54.840 -0.012 0.000 0.755 172 L CB -0.452 41.602 42.059 -0.009 0.000 0.889 172 L HN 0.128 nan 8.230 nan 0.000 0.432 173 M N -1.231 118.347 119.600 -0.036 0.000 2.213 173 M HA -0.147 4.331 4.480 -0.003 0.000 0.263 173 M C 2.140 178.386 176.300 -0.090 0.000 1.062 173 M CA 1.884 57.139 55.300 -0.076 0.000 1.105 173 M CB -0.250 32.297 32.600 -0.089 0.000 1.385 173 M HN 0.342 nan 8.290 nan 0.000 0.417 174 S N 0.085 115.770 115.700 -0.025 0.000 2.329 174 S HA -0.157 4.311 4.470 -0.003 0.000 0.215 174 S C 1.766 176.341 174.600 -0.041 0.000 1.031 174 S CA 1.472 59.691 58.200 0.031 0.000 0.985 174 S CB -0.443 62.819 63.200 0.103 0.000 0.917 174 S HN 0.584 nan 8.310 nan 0.000 0.441 175 Q N 1.028 120.817 119.800 -0.019 0.000 2.133 175 Q HA -0.183 4.155 4.340 -0.003 0.000 0.208 175 Q C 2.422 178.377 176.000 -0.075 0.000 0.991 175 Q CA 1.557 57.344 55.803 -0.028 0.000 0.867 175 Q CB -0.464 28.267 28.738 -0.013 0.000 0.911 175 Q HN 0.590 nan 8.270 nan 0.000 0.417 176 A N 0.846 123.613 122.820 -0.089 0.000 1.865 176 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 176 A C 2.074 179.556 177.584 -0.168 0.000 1.191 176 A CA 1.323 53.304 52.037 -0.093 0.000 0.623 176 A CB -0.714 18.247 19.000 -0.065 0.000 0.826 176 A HN 0.306 nan 8.150 nan 0.000 0.444 177 L N -1.075 119.950 121.223 -0.330 0.000 2.093 177 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 177 L C 2.743 179.208 176.870 -0.676 0.000 1.085 177 L CA 1.516 56.012 54.840 -0.573 0.000 0.755 177 L CB -0.538 40.924 42.059 -0.994 0.000 0.904 177 L HN 0.530 nan 8.230 nan 0.000 0.435 178 R N 1.720 121.863 120.500 -0.595 0.000 2.112 178 R HA -0.264 4.074 4.340 -0.003 0.000 0.242 178 R C 2.287 178.530 176.300 -0.095 0.000 1.137 178 R CA 2.565 58.539 56.100 -0.210 0.000 0.944 178 R CB -0.185 30.118 30.300 0.004 0.000 0.857 178 R HN 0.470 nan 8.270 nan 0.000 0.435 179 K N -0.472 119.876 120.400 -0.088 0.000 2.137 179 K HA -0.054 4.264 4.320 -0.003 0.000 0.202 179 K C 2.217 178.794 176.600 -0.038 0.000 1.052 179 K CA 1.150 57.413 56.287 -0.039 0.000 0.961 179 K CB -0.347 32.138 32.500 -0.025 0.000 0.741 179 K HN 0.213 nan 8.250 nan 0.000 0.452 180 M N 2.671 122.234 119.600 -0.062 0.000 2.229 180 M HA -0.155 4.323 4.480 -0.003 0.000 0.264 180 M C 1.775 178.069 176.300 -0.011 0.000 1.063 180 M CA 2.105 57.389 55.300 -0.027 0.000 1.114 180 M CB -0.441 32.156 32.600 -0.005 0.000 1.387 180 M HN 0.458 nan 8.290 nan 0.000 0.420 181 T N -1.633 112.901 114.554 -0.033 0.000 2.622 181 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 181 T C 1.920 176.643 174.700 0.038 0.000 1.047 181 T CA 1.549 63.663 62.100 0.023 0.000 1.159 181 T CB -1.889 67.016 68.868 0.062 0.000 0.863 181 T HN 0.528 nan 8.240 nan 0.000 0.422 182 G N 1.835 110.657 108.800 0.037 0.000 2.556 182 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.220 182 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.220 182 G C 1.935 176.851 174.900 0.027 0.000 1.156 182 G CA 1.560 46.682 45.100 0.037 0.000 0.766 182 G HN 0.841 nan 8.290 nan 0.000 0.583 183 A N 0.392 123.223 122.820 0.018 0.000 1.873 183 A HA 0.132 4.450 4.320 -0.003 0.000 0.215 183 A C 2.475 180.068 177.584 0.015 0.000 1.186 183 A CA 1.365 53.410 52.037 0.013 0.000 0.616 183 A CB -0.486 18.519 19.000 0.007 0.000 0.823 183 A HN 0.359 nan 8.150 nan 0.000 0.442 184 L N -0.195 121.040 121.223 0.019 0.000 2.043 184 L HA -0.289 4.049 4.340 -0.003 0.000 0.212 184 L C 2.559 179.443 176.870 0.023 0.000 1.075 184 L CA 1.893 56.745 54.840 0.020 0.000 0.752 184 L CB -0.566 41.513 42.059 0.032 0.000 0.891 184 L HN 0.639 nan 8.230 nan 0.000 0.432 185 N N 0.005 118.723 118.700 0.030 0.000 2.058 185 N HA -0.198 4.540 4.740 -0.003 0.000 0.191 185 N C 1.583 177.105 175.510 0.021 0.000 1.037 185 N CA 1.695 54.763 53.050 0.030 0.000 0.848 185 N CB -0.075 38.435 38.487 0.038 0.000 1.021 185 N HN 0.226 nan 8.380 nan 0.000 0.422 186 N N 0.025 118.737 118.700 0.019 0.000 2.043 186 N HA -0.160 4.578 4.740 -0.003 0.000 0.193 186 N C 1.831 177.347 175.510 0.010 0.000 1.037 186 N CA 1.789 54.847 53.050 0.014 0.000 0.851 186 N CB -0.839 37.656 38.487 0.013 0.000 1.027 186 N HN 0.514 nan 8.380 nan 0.000 0.422 187 S N -0.430 115.275 115.700 0.009 0.000 2.402 187 S HA 0.051 4.519 4.470 -0.003 0.000 0.229 187 S C 1.595 176.197 174.600 0.004 0.000 1.021 187 S CA 1.147 59.349 58.200 0.004 0.000 0.974 187 S CB -0.492 62.709 63.200 0.001 0.000 0.800 187 S HN 0.526 nan 8.310 nan 0.000 0.484 188 G N 0.819 109.623 108.800 0.007 0.000 2.147 188 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.244 188 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.244 188 G C 0.033 174.934 174.900 0.001 0.000 1.005 188 G CA 0.303 45.407 45.100 0.006 0.000 0.713 188 G HN 0.702 nan 8.290 nan 0.000 0.515 189 T N 1.294 115.847 114.554 -0.001 0.000 2.837 189 T HA 0.560 4.908 4.350 -0.003 0.000 0.285 189 T C 0.497 175.190 174.700 -0.011 0.000 0.984 189 T CA 0.148 62.242 62.100 -0.011 0.000 1.049 189 T CB 1.665 70.522 68.868 -0.019 0.000 0.947 189 T HN 0.190 nan 8.240 nan 0.000 0.472 190 T N 2.936 117.479 114.554 -0.018 0.000 2.856 190 T HA 0.540 4.888 4.350 -0.003 0.000 0.292 190 T C 0.085 174.754 174.700 -0.052 0.000 0.980 190 T CA -0.554 61.535 62.100 -0.018 0.000 1.091 190 T CB 0.690 69.549 68.868 -0.015 0.000 0.936 190 T HN 0.710 nan 8.240 nan 0.000 0.503 191 A N 4.428 127.213 122.820 -0.058 0.000 2.293 191 A HA 0.638 4.956 4.320 -0.003 0.000 0.312 191 A C -0.135 177.332 177.584 -0.195 0.000 1.309 191 A CA -0.693 51.239 52.037 -0.175 0.000 0.839 191 A CB 0.135 19.036 19.000 -0.165 0.000 1.155 191 A HN 0.868 nan 8.150 nan 0.000 0.501 192 I N 2.473 122.897 120.570 -0.244 0.000 2.325 192 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 192 I C -0.992 174.955 176.117 -0.284 0.000 1.019 192 I CA -0.147 61.062 61.300 -0.151 0.000 1.302 192 I CB 0.824 38.772 38.000 -0.087 0.000 1.401 192 I HN 0.523 nan 8.210 nan 0.000 0.485 193 F N 6.676 126.613 119.950 -0.022 0.000 2.385 193 F HA 0.437 4.963 4.527 -0.003 0.000 0.360 193 F C 0.439 176.234 175.800 -0.009 0.000 1.122 193 F CA -0.461 57.523 58.000 -0.028 0.000 1.090 193 F CB 1.005 40.002 39.000 -0.006 0.000 1.150 193 F HN 0.243 nan 8.300 nan 0.000 0.472 194 I N 3.814 124.451 120.570 0.111 0.000 2.322 194 I HA 0.125 4.293 4.170 -0.003 0.000 0.292 194 I C -0.237 175.951 176.117 0.118 0.000 1.060 194 I CA -0.266 61.088 61.300 0.091 0.000 1.309 194 I CB 0.518 38.542 38.000 0.040 0.000 1.415 194 I HN 0.476 nan 8.210 nan 0.000 0.492 195 N N 6.531 125.316 118.700 0.141 0.000 2.511 195 N HA 0.196 4.935 4.740 -0.003 0.000 0.249 195 N C -0.816 174.771 175.510 0.129 0.000 0.971 195 N CA -0.398 52.730 53.050 0.130 0.000 0.938 195 N CB 0.985 39.560 38.487 0.146 0.000 1.131 195 N HN 0.440 nan 8.380 nan 0.000 0.505 196 E N 1.885 122.135 120.200 0.083 0.000 2.167 196 E HA 0.354 4.702 4.350 -0.003 0.000 0.284 196 E C -0.223 176.407 176.600 0.049 0.000 1.016 196 E CA -0.577 55.867 56.400 0.073 0.000 0.817 196 E CB 1.082 30.812 29.700 0.050 0.000 1.080 196 E HN 0.469 nan 8.360 nan 0.000 0.397 197 L N 2.440 123.697 121.223 0.055 0.000 2.325 197 L HA 0.675 5.013 4.340 -0.003 0.000 0.284 197 L C 0.595 177.475 176.870 0.016 0.000 1.089 197 L CA -0.111 54.739 54.840 0.016 0.000 0.836 197 L CB -0.462 41.603 42.059 0.010 0.000 1.184 197 L HN 0.741 nan 8.230 nan 0.000 0.444 210 T N 0.259 114.752 114.554 -0.102 0.000 2.750 210 T HA 0.635 4.983 4.350 -0.003 0.000 0.286 210 T C 1.438 176.092 174.700 -0.076 0.000 0.911 210 T CA 1.720 63.745 62.100 -0.125 0.000 1.130 210 T CB -1.564 67.180 68.868 -0.208 0.000 0.873 210 T HN 2.400 nan 8.240 nan 0.000 0.536 211 T N 2.051 116.572 114.554 -0.054 0.000 4.386 211 T HA -0.150 4.198 4.350 -0.003 0.000 0.320 211 T C 1.805 176.488 174.700 -0.029 0.000 0.916 211 T CA 2.212 64.294 62.100 -0.031 0.000 2.028 211 T CB -2.513 66.345 68.868 -0.017 0.000 1.935 211 T HN 1.936 nan 8.240 nan 0.000 0.894 212 T N -2.530 112.004 114.554 -0.033 0.000 12.380 212 T HA -0.269 4.079 4.350 -0.003 0.000 0.415 212 T C 2.430 177.114 174.700 -0.026 0.000 1.471 212 T CA 2.853 64.938 62.100 -0.025 0.000 2.420 212 T CB -1.612 67.245 68.868 -0.018 0.000 2.818 212 T HN 2.033 nan 8.240 nan 0.000 0.798 213 G N 0.337 109.117 108.800 -0.033 0.000 2.551 213 G HA2 0.332 4.290 3.960 -0.003 0.000 0.216 213 G HA3 0.332 4.290 3.960 -0.003 0.000 0.216 213 G C 1.400 176.265 174.900 -0.058 0.000 1.137 213 G CA 1.054 46.127 45.100 -0.045 0.000 0.798 213 G HN 0.945 nan 8.290 nan 0.000 0.536 214 G N 0.456 109.220 108.800 -0.060 0.000 2.653 214 G HA2 0.151 4.109 3.960 -0.003 0.000 0.212 214 G HA3 0.151 4.109 3.960 -0.003 0.000 0.212 214 G C 1.622 176.486 174.900 -0.059 0.000 1.138 214 G CA 1.583 46.641 45.100 -0.070 0.000 0.782 214 G HN 0.715 nan 8.290 nan 0.000 0.535 215 K N 0.603 120.989 120.400 -0.024 0.000 2.001 215 K HA 0.366 4.684 4.320 -0.003 0.000 0.208 215 K C 2.743 179.396 176.600 0.089 0.000 1.048 215 K CA 1.672 57.970 56.287 0.017 0.000 0.932 215 K CB -0.900 31.623 32.500 0.039 0.000 0.715 215 K HN 0.477 nan 8.250 nan 0.000 0.437 216 A N 0.165 123.055 122.820 0.118 0.000 1.930 216 A HA 0.203 4.521 4.320 -0.003 0.000 0.215 216 A C 2.336 180.068 177.584 0.248 0.000 1.176 216 A CA 1.345 53.528 52.037 0.244 0.000 0.632 216 A CB -0.302 18.876 19.000 0.297 0.000 0.819 216 A HN 0.413 nan 8.150 nan 0.000 0.445 217 L N 0.511 121.780 121.223 0.078 0.000 2.081 217 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 217 L C 2.291 179.171 176.870 0.017 0.000 1.080 217 L CA 2.518 57.361 54.840 0.006 0.000 0.754 217 L CB -0.607 41.378 42.059 -0.124 0.000 0.893 217 L HN 0.507 nan 8.230 nan 0.000 0.433 218 K N -1.498 118.858 120.400 -0.074 0.000 2.074 218 K HA -0.234 4.084 4.320 -0.003 0.000 0.209 218 K C 1.916 178.335 176.600 -0.301 0.000 1.048 218 K CA 2.004 58.153 56.287 -0.231 0.000 0.926 218 K CB -0.260 31.985 32.500 -0.425 0.000 0.713 218 K HN 0.322 nan 8.250 nan 0.000 0.444 219 F N -1.081 118.830 119.950 -0.064 0.000 2.698 219 F HA 0.062 4.586 4.527 -0.004 0.000 0.295 219 F C 1.343 177.013 175.800 -0.217 0.000 1.124 219 F CA 0.281 58.184 58.000 -0.163 0.000 1.426 219 F CB 0.064 38.906 39.000 -0.263 0.000 1.120 219 F HN 0.002 nan 8.300 nan 0.000 0.583 220 Y N -0.020 120.351 120.300 0.118 0.000 2.500 220 Y HA 0.424 4.971 4.550 -0.004 0.000 0.270 220 Y C 1.427 177.359 175.900 0.054 0.000 1.134 220 Y CA -0.417 57.724 58.100 0.069 0.000 1.293 220 Y CB -0.548 37.927 38.460 0.025 0.000 1.063 220 Y HN -0.138 nan 8.280 nan 0.000 0.534 221 A N -0.555 122.367 122.820 0.169 0.000 2.371 221 A HA 0.370 4.688 4.320 -0.003 0.000 0.257 221 A C 1.109 178.746 177.584 0.088 0.000 1.089 221 A CA 0.186 52.300 52.037 0.127 0.000 0.794 221 A CB 0.389 19.447 19.000 0.097 0.000 1.029 221 A HN 0.253 nan 8.150 nan 0.000 0.488 222 S N -0.185 115.563 115.700 0.081 0.000 2.492 222 S HA 0.244 4.712 4.470 -0.003 0.000 0.218 222 S C 0.230 174.845 174.600 0.024 0.000 1.016 222 S CA 0.277 58.507 58.200 0.050 0.000 0.916 222 S CB 0.210 63.442 63.200 0.054 0.000 0.791 222 S HN 0.536 nan 8.310 nan 0.000 0.513 223 V N 1.921 121.855 119.914 0.033 0.000 2.888 223 V HA 0.506 4.624 4.120 -0.003 0.000 0.309 223 V C -1.103 175.008 176.094 0.029 0.000 1.114 223 V CA -0.844 61.464 62.300 0.013 0.000 0.940 223 V CB 2.242 34.071 31.823 0.010 0.000 1.021 223 V HN 0.141 nan 8.190 nan 0.000 0.426 224 R N 4.441 124.947 120.500 0.011 0.000 2.502 224 R HA 0.641 4.980 4.340 -0.003 0.000 0.298 224 R C -1.646 174.620 176.300 -0.057 0.000 1.018 224 R CA -0.646 55.470 56.100 0.025 0.000 0.899 224 R CB 2.023 32.379 30.300 0.092 0.000 1.181 224 R HN 0.542 nan 8.270 nan 0.000 0.444 225 L N 2.341 123.483 121.223 -0.135 0.000 2.282 225 L HA 0.335 4.673 4.340 -0.003 0.000 0.288 225 L C -0.019 176.524 176.870 -0.546 0.000 1.033 225 L CA -0.731 53.978 54.840 -0.218 0.000 0.807 225 L CB 1.420 43.415 42.059 -0.107 0.000 1.209 225 L HN 0.482 nan 8.230 nan 0.000 0.423 226 D N 3.836 123.915 120.400 -0.534 0.000 2.441 226 D HA 0.193 4.831 4.640 -0.003 0.000 0.221 226 D C -0.651 175.469 176.300 -0.299 0.000 1.156 226 D CA -0.276 53.295 54.000 -0.715 0.000 0.896 226 D CB 1.271 41.896 40.800 -0.291 0.000 1.028 226 D HN 0.089 nan 8.370 nan 0.000 0.509 227 V N 5.245 125.006 119.914 -0.254 0.000 2.461 227 V HA 0.398 4.516 4.120 -0.003 0.000 0.275 227 V C 0.649 176.706 176.094 -0.062 0.000 1.047 227 V CA -0.379 61.856 62.300 -0.107 0.000 0.955 227 V CB 1.162 32.960 31.823 -0.043 0.000 0.988 227 V HN 0.419 nan 8.190 nan 0.000 0.471 228 R N 3.362 123.818 120.500 -0.073 0.000 2.604 228 R HA 0.537 4.876 4.340 -0.003 0.000 0.281 228 R C -0.657 175.598 176.300 -0.075 0.000 1.020 228 R CA -1.001 55.071 56.100 -0.047 0.000 0.899 228 R CB 2.021 32.302 30.300 -0.031 0.000 1.205 228 R HN 0.771 nan 8.270 nan 0.000 0.450 229 R N 3.991 124.460 120.500 -0.051 0.000 2.390 229 R HA 0.226 4.564 4.340 -0.003 0.000 0.291 229 R C 0.871 177.139 176.300 -0.053 0.000 1.070 229 R CA 0.198 56.261 56.100 -0.060 0.000 1.014 229 R CB 0.524 30.800 30.300 -0.041 0.000 1.007 229 R HN 0.758 nan 8.270 nan 0.000 0.466 230 I N -1.768 118.765 120.570 -0.062 0.000 4.607 230 I HA 0.475 4.643 4.170 -0.003 0.000 0.324 230 I C 0.062 176.164 176.117 -0.025 0.000 1.279 230 I CA -0.130 61.144 61.300 -0.043 0.000 1.286 230 I CB 0.373 38.340 38.000 -0.054 0.000 1.265 230 I HN 0.559 nan 8.210 nan 0.000 0.446 231 E N 1.223 121.410 120.200 -0.022 0.000 2.413 231 E HA 0.574 4.923 4.350 -0.003 0.000 0.277 231 E C -0.695 175.913 176.600 0.013 0.000 0.958 231 E CA -0.342 56.057 56.400 -0.000 0.000 0.779 231 E CB 1.416 31.118 29.700 0.004 0.000 1.278 231 E HN 0.152 nan 8.360 nan 0.000 0.456 232 T N 1.406 115.979 114.554 0.031 0.000 2.767 232 T HA 0.536 4.885 4.350 -0.003 0.000 0.288 232 T C -0.252 174.487 174.700 0.066 0.000 0.963 232 T CA -0.425 61.710 62.100 0.059 0.000 1.019 232 T CB -0.345 68.562 68.868 0.066 0.000 0.923 232 T HN 0.465 nan 8.240 nan 0.000 0.468 233 L N 6.154 127.432 121.223 0.091 0.000 2.342 233 L HA 0.337 4.675 4.340 -0.003 0.000 0.285 233 L C 1.372 178.290 176.870 0.080 0.000 1.095 233 L CA -0.131 54.759 54.840 0.083 0.000 0.843 233 L CB 0.770 42.890 42.059 0.102 0.000 1.201 233 L HN 0.785 nan 8.230 nan 0.000 0.445 234 K N 2.286 122.719 120.400 0.055 0.000 2.399 234 K HA 0.135 4.453 4.320 -0.003 0.000 0.196 234 K C 0.938 177.553 176.600 0.025 0.000 1.103 234 K CA 1.051 57.362 56.287 0.039 0.000 0.986 234 K CB 0.443 32.965 32.500 0.037 0.000 0.952 234 K HN 0.795 nan 8.250 nan 0.000 0.541 235 D N -0.577 119.841 120.400 0.030 0.000 4.100 235 D HA -0.243 4.395 4.640 -0.003 0.000 0.138 235 D C 0.599 176.911 176.300 0.019 0.000 0.819 235 D CA 1.345 55.359 54.000 0.023 0.000 1.117 235 D CB -2.079 38.728 40.800 0.012 0.000 0.537 235 D HN 0.474 nan 8.370 nan 0.000 0.539 236 G N -2.006 106.800 108.800 0.011 0.000 2.582 236 G HA2 0.498 4.456 3.960 -0.003 0.000 0.232 236 G HA3 0.498 4.456 3.960 -0.003 0.000 0.232 236 G C 0.919 175.823 174.900 0.007 0.000 1.458 236 G CA 1.415 46.521 45.100 0.010 0.000 1.062 236 G HN 1.490 nan 8.290 nan 0.000 0.566 237 T N 0.881 115.437 114.554 0.003 0.000 4.098 237 T HA 0.429 4.777 4.350 -0.003 0.000 0.291 237 T C -0.788 173.908 174.700 -0.007 0.000 1.440 237 T CA 0.111 62.212 62.100 0.002 0.000 1.164 237 T CB -1.407 67.463 68.868 0.003 0.000 1.313 237 T HN 0.718 nan 8.240 nan 0.000 0.951 238 D N 0.777 121.171 120.400 -0.010 0.000 2.769 238 D HA 0.480 5.118 4.640 -0.003 0.000 0.309 238 D C -1.403 174.879 176.300 -0.031 0.000 1.315 238 D CA -0.768 53.214 54.000 -0.029 0.000 0.780 238 D CB 0.812 41.583 40.800 -0.049 0.000 1.312 238 D HN 0.340 nan 8.370 nan 0.000 0.437 239 A N -0.720 122.053 122.820 -0.078 0.000 2.337 239 A HA 0.742 5.060 4.320 -0.003 0.000 0.331 239 A C 0.688 178.163 177.584 -0.181 0.000 1.137 239 A CA -0.081 51.915 52.037 -0.069 0.000 0.807 239 A CB 1.547 20.536 19.000 -0.019 0.000 1.250 239 A HN 1.293 nan 8.150 nan 0.000 0.468 240 V N -1.429 118.478 119.914 -0.013 0.000 3.408 240 V HA 0.689 4.807 4.120 -0.003 0.000 0.263 240 V C 0.580 176.894 176.094 0.365 0.000 1.503 240 V CA 0.980 63.291 62.300 0.019 0.000 1.046 240 V CB -0.154 31.695 31.823 0.043 0.000 0.851 240 V HN 1.962 nan 8.190 nan 0.000 0.435 241 G N 0.277 109.388 108.800 0.519 0.000 2.348 241 G HA2 0.481 4.439 3.960 -0.003 0.000 0.296 241 G HA3 0.481 4.439 3.960 -0.003 0.000 0.296 241 G C -2.362 172.646 174.900 0.179 0.000 1.258 241 G CA -0.414 44.917 45.100 0.385 0.000 0.868 241 G HN 0.380 nan 8.290 nan 0.000 0.488 242 N N -0.650 118.076 118.700 0.043 0.000 2.235 242 N HA 0.580 5.318 4.740 -0.003 0.000 0.293 242 N C -0.589 174.928 175.510 0.010 0.000 1.083 242 N CA -0.809 52.249 53.050 0.014 0.000 0.801 242 N CB 2.531 40.989 38.487 -0.047 0.000 1.559 242 N HN 0.665 nan 8.380 nan 0.000 0.472 243 R N 0.727 121.221 120.500 -0.010 0.000 2.410 243 R HA 0.562 4.900 4.340 -0.003 0.000 0.288 243 R C -0.899 175.318 176.300 -0.139 0.000 1.051 243 R CA 0.021 56.088 56.100 -0.054 0.000 1.021 243 R CB 0.585 30.860 30.300 -0.042 0.000 1.032 243 R HN 0.517 nan 8.270 nan 0.000 0.481 244 T N 3.745 118.112 114.554 -0.310 0.000 2.885 244 T HA 0.407 4.755 4.350 -0.003 0.000 0.285 244 T C -0.912 173.436 174.700 -0.587 0.000 1.019 244 T CA -0.732 61.107 62.100 -0.434 0.000 1.010 244 T CB 1.343 69.891 68.868 -0.535 0.000 1.022 244 T HN 0.562 nan 8.240 nan 0.000 0.466 245 R N 1.568 121.843 120.500 -0.374 0.000 2.599 245 R HA 0.731 5.069 4.340 -0.003 0.000 0.295 245 R C -1.938 174.230 176.300 -0.220 0.000 0.963 245 R CA -0.560 55.370 56.100 -0.283 0.000 0.883 245 R CB 1.220 31.432 30.300 -0.147 0.000 1.171 245 R HN 0.446 nan 8.270 nan 0.000 0.450 246 V N 4.306 124.123 119.914 -0.161 0.000 2.531 246 V HA 0.367 4.485 4.120 -0.003 0.000 0.301 246 V C -0.611 175.459 176.094 -0.040 0.000 1.034 246 V CA -0.816 61.436 62.300 -0.080 0.000 0.865 246 V CB 1.751 33.582 31.823 0.013 0.000 0.995 246 V HN 0.717 nan 8.190 nan 0.000 0.424 247 K N 3.666 124.038 120.400 -0.047 0.000 2.265 247 K HA 0.560 4.878 4.320 -0.003 0.000 0.267 247 K C -0.795 175.802 176.600 -0.005 0.000 0.994 247 K CA -0.587 55.701 56.287 0.001 0.000 0.860 247 K CB 1.745 34.263 32.500 0.031 0.000 1.099 247 K HN 0.504 nan 8.250 nan 0.000 0.448 248 V N 6.709 126.633 119.914 0.018 0.000 2.229 248 V HA -0.033 4.086 4.120 -0.003 0.000 0.245 248 V C 1.611 177.711 176.094 0.010 0.000 1.243 248 V CA -0.166 62.129 62.300 -0.008 0.000 1.176 248 V CB -0.361 31.448 31.823 -0.023 0.000 1.323 248 V HN 0.772 nan 8.190 nan 0.000 0.499 249 V N 1.108 121.056 119.914 0.056 0.000 2.392 249 V HA -0.059 4.059 4.120 -0.003 0.000 0.249 249 V C 0.979 177.076 176.094 0.006 0.000 1.059 249 V CA 1.385 63.778 62.300 0.154 0.000 1.051 249 V CB -0.379 31.571 31.823 0.211 0.000 0.658 249 V HN 0.686 nan 8.190 nan 0.000 0.455 250 K N 0.679 121.052 120.400 -0.045 0.000 2.318 250 K HA 0.485 4.803 4.320 -0.003 0.000 0.249 250 K C -1.232 175.295 176.600 -0.122 0.000 0.942 250 K CA -0.698 55.524 56.287 -0.107 0.000 0.808 250 K CB 1.414 33.892 32.500 -0.037 0.000 1.189 250 K HN 0.326 nan 8.250 nan 0.000 0.428 251 N N 3.282 121.891 118.700 -0.153 0.000 3.112 251 N HA 0.075 4.813 4.740 -0.003 0.000 0.231 251 N C -1.081 174.376 175.510 -0.087 0.000 1.385 251 N CA -0.291 52.695 53.050 -0.108 0.000 0.790 251 N CB 0.920 39.330 38.487 -0.129 0.000 1.563 251 N HN 0.541 nan 8.380 nan 0.000 0.613 252 K N 1.422 121.797 120.400 -0.042 0.000 2.589 252 K HA 0.131 4.449 4.320 -0.003 0.000 0.204 252 K C 1.183 177.779 176.600 -0.007 0.000 1.029 252 K CA 0.308 56.584 56.287 -0.019 0.000 1.177 252 K CB 0.023 32.527 32.500 0.008 0.000 0.902 252 K HN 0.460 nan 8.250 nan 0.000 0.501 253 V N -4.010 115.894 119.914 -0.017 0.000 3.261 253 V HA 0.380 4.498 4.120 -0.003 0.000 0.330 253 V C -0.030 176.056 176.094 -0.013 0.000 1.461 253 V CA -0.477 61.819 62.300 -0.006 0.000 1.127 253 V CB 0.422 32.245 31.823 0.001 0.000 1.044 253 V HN 0.092 nan 8.190 nan 0.000 0.499 254 S N 0.033 115.716 115.700 -0.029 0.000 2.688 254 S HA 0.525 4.993 4.470 -0.003 0.000 0.269 254 S C -3.276 171.290 174.600 -0.057 0.000 1.060 254 S CA -0.421 57.762 58.200 -0.029 0.000 0.844 254 S CB 1.653 64.840 63.200 -0.023 0.000 1.095 254 S HN 0.124 nan 8.310 nan 0.000 0.466 255 P HA 0.271 nan 4.420 nan 0.000 0.267 255 P C -2.326 174.895 177.300 -0.132 0.000 1.209 255 P CA -0.656 62.405 63.100 -0.065 0.000 0.763 255 P CB 0.254 31.951 31.700 -0.006 0.000 0.816 256 P HA 0.233 nan 4.420 nan 0.000 0.293 256 P C -0.144 176.896 177.300 -0.434 0.000 1.304 256 P CA -0.201 62.577 63.100 -0.538 0.000 0.767 256 P CB 0.459 31.576 31.700 -0.971 0.000 1.247 257 F N -4.832 115.127 119.950 0.015 0.000 2.656 257 F HA -0.192 4.333 4.527 -0.004 0.000 0.381 257 F C 0.856 176.664 175.800 0.014 0.000 0.603 257 F CA 0.432 58.440 58.000 0.014 0.000 1.335 257 F CB -2.225 36.784 39.000 0.015 0.000 1.836 257 F HN 0.194 nan 8.300 nan 0.000 0.290 258 K N 1.985 122.462 120.400 0.128 0.000 2.234 258 K HA 0.406 4.724 4.320 -0.003 0.000 0.251 258 K C 0.412 177.059 176.600 0.078 0.000 1.011 258 K CA 0.027 56.369 56.287 0.091 0.000 0.889 258 K CB 0.579 33.111 32.500 0.053 0.000 1.011 258 K HN 0.432 nan 8.250 nan 0.000 0.505 259 Q N -1.021 118.817 119.800 0.064 0.000 2.416 259 Q HA 0.664 5.002 4.340 -0.003 0.000 0.281 259 Q C -1.503 174.522 176.000 0.042 0.000 1.067 259 Q CA -0.889 54.941 55.803 0.046 0.000 0.809 259 Q CB 2.615 31.376 28.738 0.038 0.000 1.418 259 Q HN 0.710 nan 8.270 nan 0.000 0.411 260 A N 1.386 124.223 122.820 0.029 0.000 2.572 260 A HA 0.729 5.047 4.320 -0.003 0.000 0.295 260 A C -1.496 176.072 177.584 -0.027 0.000 1.072 260 A CA -0.604 51.461 52.037 0.047 0.000 0.691 260 A CB 1.870 20.938 19.000 0.114 0.000 1.291 260 A HN 0.662 nan 8.150 nan 0.000 0.404 261 E N -0.270 119.918 120.200 -0.021 0.000 2.336 261 E HA 0.778 5.126 4.350 -0.003 0.000 0.267 261 E C -1.571 175.006 176.600 -0.039 0.000 0.906 261 E CA -0.521 55.776 56.400 -0.171 0.000 0.781 261 E CB 2.539 32.179 29.700 -0.100 0.000 1.261 261 E HN 0.717 nan 8.360 nan 0.000 0.436 262 F N -1.715 118.228 119.950 -0.012 0.000 2.770 262 F HA 0.438 4.964 4.527 -0.003 0.000 0.313 262 F C -1.646 174.150 175.800 -0.007 0.000 1.154 262 F CA -1.335 56.653 58.000 -0.019 0.000 0.923 262 F CB 0.675 39.656 39.000 -0.033 0.000 1.301 262 F HN 0.097 nan 8.300 nan 0.000 0.449 263 D N 1.923 122.505 120.400 0.303 0.000 2.175 263 D HA 0.661 5.299 4.640 -0.003 0.000 0.248 263 D C -0.445 176.003 176.300 0.247 0.000 1.047 263 D CA 0.038 54.157 54.000 0.199 0.000 0.883 263 D CB 2.147 43.012 40.800 0.109 0.000 1.180 263 D HN 0.632 nan 8.370 nan 0.000 0.438 264 I N 2.284 122.970 120.570 0.193 0.000 2.517 264 I HA 0.183 4.351 4.170 -0.003 0.000 0.280 264 I C -0.259 175.928 176.117 0.117 0.000 1.061 264 I CA -0.579 60.826 61.300 0.176 0.000 1.091 264 I CB 1.057 39.177 38.000 0.200 0.000 1.205 264 I HN 0.067 nan 8.210 nan 0.000 0.459 265 L N 4.515 125.821 121.223 0.138 0.000 2.453 265 L HA 0.295 4.633 4.340 -0.003 0.000 0.261 265 L C -0.292 176.695 176.870 0.196 0.000 1.179 265 L CA -0.711 54.242 54.840 0.189 0.000 0.813 265 L CB 0.184 42.343 42.059 0.168 0.000 1.110 265 L HN 0.344 nan 8.230 nan 0.000 0.466 266 Y N 1.142 121.468 120.300 0.044 0.000 2.802 266 Y HA 0.089 4.637 4.550 -0.003 0.000 0.333 266 Y C 1.438 177.369 175.900 0.052 0.000 1.244 266 Y CA 1.093 59.211 58.100 0.030 0.000 1.558 266 Y CB -0.392 38.076 38.460 0.014 0.000 1.233 266 Y HN 0.827 nan 8.280 nan 0.000 0.547 267 G N 2.175 111.066 108.800 0.151 0.000 2.189 267 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.267 267 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.267 267 G C 0.099 175.160 174.900 0.268 0.000 0.975 267 G CA 0.206 45.421 45.100 0.191 0.000 0.644 267 G HN 0.574 nan 8.290 nan 0.000 0.537 268 Q N -0.271 119.671 119.800 0.236 0.000 2.297 268 Q HA 0.601 4.939 4.340 -0.003 0.000 0.268 268 Q C 0.848 176.976 176.000 0.212 0.000 1.045 268 Q CA -0.408 55.502 55.803 0.177 0.000 0.861 268 Q CB 1.944 30.755 28.738 0.121 0.000 1.344 268 Q HN 0.310 nan 8.270 nan 0.000 0.452 269 G N 0.607 109.471 108.800 0.106 0.000 2.531 269 G HA2 0.373 4.332 3.960 -0.003 0.000 0.253 269 G HA3 0.373 4.332 3.960 -0.003 0.000 0.253 269 G C -0.033 174.993 174.900 0.211 0.000 1.439 269 G CA -0.862 44.325 45.100 0.145 0.000 1.056 269 G HN 0.570 nan 8.290 nan 0.000 0.555 270 I N 1.228 121.976 120.570 0.298 0.000 2.752 270 I HA -0.025 4.144 4.170 -0.003 0.000 0.286 270 I C 1.060 177.160 176.117 -0.030 0.000 1.180 270 I CA 0.272 61.569 61.300 -0.006 0.000 1.404 270 I CB 0.735 38.483 38.000 -0.421 0.000 1.389 270 I HN 0.229 nan 8.210 nan 0.000 0.549 271 S N 6.837 122.549 115.700 0.020 0.000 2.466 271 S HA 0.040 4.508 4.470 -0.003 0.000 0.286 271 S C 1.395 175.964 174.600 -0.050 0.000 1.221 271 S CA -0.320 57.881 58.200 0.001 0.000 1.091 271 S CB 0.173 63.391 63.200 0.030 0.000 0.956 271 S HN 0.691 nan 8.310 nan 0.000 0.501 272 R N 3.891 124.347 120.500 -0.075 0.000 2.088 272 R HA -0.141 4.197 4.340 -0.003 0.000 0.232 272 R C 1.641 177.885 176.300 -0.093 0.000 1.136 272 R CA 2.330 58.369 56.100 -0.102 0.000 0.926 272 R CB -0.406 29.834 30.300 -0.100 0.000 0.837 272 R HN 0.651 nan 8.270 nan 0.000 0.429 273 E N -0.180 119.972 120.200 -0.080 0.000 2.114 273 E HA -0.168 4.180 4.350 -0.003 0.000 0.199 273 E C 1.808 178.352 176.600 -0.093 0.000 1.008 273 E CA 1.561 57.909 56.400 -0.087 0.000 0.810 273 E CB -0.722 28.937 29.700 -0.070 0.000 0.739 273 E HN 0.645 nan 8.360 nan 0.000 0.456 274 G N 0.023 108.783 108.800 -0.065 0.000 2.480 274 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.216 274 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.216 274 G C 1.832 176.698 174.900 -0.058 0.000 1.200 274 G CA 1.152 46.220 45.100 -0.053 0.000 0.782 274 G HN 0.295 nan 8.290 nan 0.000 0.554 275 S N 0.428 116.099 115.700 -0.049 0.000 2.359 275 S HA -0.124 4.344 4.470 -0.003 0.000 0.222 275 S C 2.380 176.919 174.600 -0.102 0.000 1.038 275 S CA 1.343 59.509 58.200 -0.058 0.000 1.051 275 S CB -0.425 62.722 63.200 -0.088 0.000 0.944 275 S HN 0.339 nan 8.310 nan 0.000 0.433 276 L N 1.052 122.198 121.223 -0.129 0.000 1.978 276 L HA -0.217 4.121 4.340 -0.003 0.000 0.218 276 L C 2.290 179.066 176.870 -0.156 0.000 1.075 276 L CA 1.606 56.349 54.840 -0.162 0.000 0.767 276 L CB -0.827 41.133 42.059 -0.164 0.000 0.890 276 L HN 0.339 nan 8.230 nan 0.000 0.434 277 I N -0.410 120.063 120.570 -0.162 0.000 2.315 277 I HA -0.320 3.848 4.170 -0.003 0.000 0.251 277 I C 2.138 178.172 176.117 -0.138 0.000 1.125 277 I CA 1.257 62.430 61.300 -0.212 0.000 1.392 277 I CB -0.470 37.324 38.000 -0.343 0.000 1.065 277 I HN 0.376 nan 8.210 nan 0.000 0.424 278 D N 0.581 120.929 120.400 -0.087 0.000 2.106 278 D HA -0.091 4.548 4.640 -0.003 0.000 0.203 278 D C 2.374 178.675 176.300 0.002 0.000 0.977 278 D CA 1.222 55.212 54.000 -0.017 0.000 0.844 278 D CB -0.165 40.634 40.800 -0.001 0.000 1.002 278 D HN 0.256 nan 8.370 nan 0.000 0.461 279 M N 0.792 120.354 119.600 -0.064 0.000 2.108 279 M HA -0.097 4.381 4.480 -0.003 0.000 0.261 279 M C 2.365 178.610 176.300 -0.092 0.000 1.066 279 M CA 1.605 56.818 55.300 -0.146 0.000 1.107 279 M CB -0.694 31.739 32.600 -0.279 0.000 1.356 279 M HN 0.032 nan 8.290 nan 0.000 0.406 280 G N -0.221 108.530 108.800 -0.083 0.000 2.469 280 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.220 280 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.220 280 G C 1.466 176.494 174.900 0.213 0.000 1.136 280 G CA 0.981 46.091 45.100 0.017 0.000 0.759 280 G HN 0.327 nan 8.290 nan 0.000 0.562 281 V N 1.772 121.788 119.914 0.169 0.000 2.239 281 V HA -0.151 3.967 4.120 -0.003 0.000 0.242 281 V C 2.749 178.988 176.094 0.241 0.000 1.038 281 V CA 2.291 64.723 62.300 0.220 0.000 1.002 281 V CB -0.703 31.251 31.823 0.219 0.000 0.641 281 V HN 0.780 nan 8.190 nan 0.000 0.449 282 E N 0.040 120.387 120.200 0.245 0.000 2.333 282 E HA -0.285 4.064 4.350 -0.003 0.000 0.200 282 E C 1.269 178.077 176.600 0.346 0.000 1.010 282 E CA 1.927 58.489 56.400 0.271 0.000 0.841 282 E CB -0.332 29.537 29.700 0.281 0.000 0.757 282 E HN 0.766 nan 8.360 nan 0.000 0.508 283 H N -0.835 118.352 119.070 0.195 0.000 2.487 283 H HA 0.320 4.874 4.556 -0.003 0.000 0.290 283 H C 1.159 176.644 175.328 0.262 0.000 1.081 283 H CA 0.134 56.349 56.048 0.278 0.000 1.116 283 H CB 0.902 30.927 29.762 0.439 0.000 1.560 283 H HN 0.379 nan 8.280 nan 0.000 0.548 284 G N 0.634 109.592 108.800 0.263 0.000 2.855 284 G HA2 -0.482 3.476 3.960 -0.003 0.000 0.231 284 G HA3 -0.482 3.476 3.960 -0.003 0.000 0.231 284 G C 1.337 176.348 174.900 0.185 0.000 1.242 284 G CA 0.759 45.935 45.100 0.127 0.000 0.789 284 G HN 0.411 nan 8.290 nan 0.000 0.517 285 F N 1.088 121.132 119.950 0.157 0.000 2.158 285 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 285 F C 1.773 177.737 175.800 0.272 0.000 1.060 285 F CA 1.787 59.905 58.000 0.196 0.000 1.284 285 F CB -0.263 38.808 39.000 0.119 0.000 1.035 285 F HN 0.437 nan 8.300 nan 0.000 0.496 286 I N -0.271 120.542 120.570 0.405 0.000 2.433 286 I HA 0.351 4.519 4.170 -0.003 0.000 0.292 286 I C -0.034 176.253 176.117 0.284 0.000 1.001 286 I CA -1.013 60.495 61.300 0.346 0.000 1.119 286 I CB 1.333 39.473 38.000 0.234 0.000 1.289 286 I HN -0.143 nan 8.210 nan 0.000 0.438 287 R N 5.997 126.650 120.500 0.256 0.000 2.265 287 R HA 0.603 4.941 4.340 -0.003 0.000 0.319 287 R C -0.808 175.610 176.300 0.197 0.000 1.006 287 R CA -0.395 55.818 56.100 0.188 0.000 0.880 287 R CB 1.188 31.567 30.300 0.132 0.000 1.077 287 R HN 0.668 nan 8.270 nan 0.000 0.454 288 K N 1.779 122.268 120.400 0.149 0.000 2.394 288 K HA 0.587 4.905 4.320 -0.003 0.000 0.260 288 K C -0.587 175.993 176.600 -0.034 0.000 0.967 288 K CA -0.034 56.267 56.287 0.023 0.000 0.855 288 K CB 1.484 34.027 32.500 0.072 0.000 1.101 288 K HN 0.865 nan 8.250 nan 0.000 0.433 289 S N 0.388 116.050 115.700 -0.064 0.000 2.638 289 S HA 0.754 5.222 4.470 -0.003 0.000 0.298 289 S C 0.812 175.355 174.600 -0.095 0.000 1.111 289 S CA -0.465 57.716 58.200 -0.031 0.000 1.027 289 S CB 1.038 64.238 63.200 0.001 0.000 1.064 289 S HN 1.365 nan 8.310 nan 0.000 0.525 290 G N 0.488 109.250 108.800 -0.064 0.000 2.307 290 G HA2 0.447 4.405 3.960 -0.003 0.000 0.271 290 G HA3 0.447 4.405 3.960 -0.003 0.000 0.271 290 G C 0.687 175.559 174.900 -0.048 0.000 1.191 290 G CA 0.803 45.860 45.100 -0.072 0.000 1.024 290 G HN 1.522 nan 8.290 nan 0.000 0.441 291 S N 0.518 116.146 115.700 -0.120 0.000 2.659 291 S HA -0.142 4.326 4.470 -0.003 0.000 0.264 291 S C -0.052 174.610 174.600 0.103 0.000 1.310 291 S CA 1.356 59.538 58.200 -0.030 0.000 1.262 291 S CB -1.514 61.763 63.200 0.128 0.000 1.548 291 S HN 0.773 nan 8.310 nan 0.000 0.657 292 W N 0.606 121.737 121.300 -0.281 0.000 2.957 292 W HA 0.691 5.350 4.660 -0.003 0.000 0.336 292 W C -0.803 175.517 176.519 -0.332 0.000 1.087 292 W CA -0.615 56.573 57.345 -0.261 0.000 1.235 292 W CB 0.775 30.164 29.460 -0.119 0.000 1.399 292 W HN 0.046 nan 8.180 nan 0.000 0.480 293 F N 2.402 122.377 119.950 0.043 0.000 2.404 293 F HA 0.643 5.168 4.527 -0.003 0.000 0.339 293 F C 0.895 176.742 175.800 0.078 0.000 1.105 293 F CA -0.558 57.469 58.000 0.044 0.000 1.087 293 F CB 1.481 40.460 39.000 -0.035 0.000 1.143 293 F HN 0.090 nan 8.300 nan 0.000 0.491 294 T N 0.170 114.903 114.554 0.299 0.000 2.933 294 T HA 0.504 4.852 4.350 -0.003 0.000 0.305 294 T C -1.832 173.035 174.700 0.278 0.000 1.092 294 T CA -0.804 61.430 62.100 0.224 0.000 1.008 294 T CB 1.553 70.525 68.868 0.173 0.000 1.102 294 T HN 0.464 nan 8.240 nan 0.000 0.469 295 Y N 1.581 121.944 120.300 0.105 0.000 2.361 295 Y HA 0.563 5.111 4.550 -0.003 0.000 0.337 295 Y C 0.291 176.255 175.900 0.107 0.000 0.965 295 Y CA -1.110 57.063 58.100 0.122 0.000 1.091 295 Y CB 1.698 40.240 38.460 0.137 0.000 1.182 295 Y HN 1.031 nan 8.280 nan 0.000 0.450 296 E N 4.420 124.325 120.200 -0.492 0.000 2.183 296 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 296 E C 1.112 177.575 176.600 -0.228 0.000 1.364 296 E CA 1.720 57.821 56.400 -0.498 0.000 0.700 296 E CB -1.297 27.854 29.700 -0.914 0.000 1.106 296 E HN 1.330 nan 8.360 nan 0.000 0.347 297 G N -0.057 108.690 108.800 -0.090 0.000 2.196 297 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.268 297 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.268 297 G C 0.293 175.190 174.900 -0.006 0.000 0.975 297 G CA 0.593 45.673 45.100 -0.034 0.000 0.648 297 G HN 0.527 nan 8.290 nan 0.000 0.538 298 E N -0.197 120.001 120.200 -0.003 0.000 2.349 298 E HA 0.513 4.861 4.350 -0.003 0.000 0.265 298 E C 0.252 176.871 176.600 0.031 0.000 1.064 298 E CA -0.490 55.931 56.400 0.036 0.000 0.886 298 E CB 0.394 30.151 29.700 0.093 0.000 1.036 298 E HN 0.152 nan 8.360 nan 0.000 0.413 299 Q N 2.870 122.664 119.800 -0.010 0.000 2.406 299 Q HA 0.148 4.486 4.340 -0.003 0.000 0.242 299 Q C -0.137 175.624 176.000 -0.399 0.000 1.036 299 Q CA 0.050 55.868 55.803 0.025 0.000 0.904 299 Q CB 0.766 29.610 28.738 0.176 0.000 1.244 299 Q HN 0.518 nan 8.270 nan 0.000 0.478 300 L N 1.542 122.541 121.223 -0.372 0.000 2.162 300 L HA 0.423 4.761 4.340 -0.003 0.000 0.205 300 L C 0.957 177.500 176.870 -0.545 0.000 1.086 300 L CA 1.396 55.812 54.840 -0.707 0.000 0.778 300 L CB -0.364 41.586 42.059 -0.182 0.000 0.928 300 L HN 0.772 nan 8.230 nan 0.000 0.446 301 G N -2.408 106.040 108.800 -0.587 0.000 2.340 301 G HA2 0.366 4.324 3.960 -0.003 0.000 0.527 301 G HA3 0.366 4.324 3.960 -0.003 0.000 0.527 301 G C -1.150 173.012 174.900 -1.230 0.000 1.381 301 G CA -0.350 44.172 45.100 -0.963 0.000 1.001 301 G HN 0.196 nan 8.290 nan 0.000 0.626 302 Q N -0.633 118.368 119.800 -1.332 0.000 2.400 302 Q HA 0.857 5.195 4.340 -0.003 0.000 0.255 302 Q C 0.579 176.396 176.000 -0.304 0.000 1.008 302 Q CA 0.271 55.508 55.803 -0.945 0.000 0.841 302 Q CB 1.161 29.448 28.738 -0.752 0.000 1.220 302 Q HN 2.766 nan 8.270 nan 0.000 0.474 303 G N 1.550 110.298 108.800 -0.087 0.000 3.220 303 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.636 303 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.636 303 G C 0.350 175.341 174.900 0.151 0.000 1.226 303 G CA 0.029 45.154 45.100 0.041 0.000 1.177 303 G HN 1.006 nan 8.290 nan 0.000 0.527 304 K N 0.583 121.160 120.400 0.295 0.000 2.242 304 K HA -0.225 4.093 4.320 -0.003 0.000 0.206 304 K C 1.932 178.506 176.600 -0.043 0.000 1.045 304 K CA 2.292 58.635 56.287 0.094 0.000 0.930 304 K CB 0.046 32.596 32.500 0.083 0.000 0.726 304 K HN 0.475 nan 8.250 nan 0.000 0.462 305 E N 0.594 120.799 120.200 0.009 0.000 2.046 305 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 305 E C 1.817 178.409 176.600 -0.013 0.000 0.982 305 E CA 0.721 57.117 56.400 -0.006 0.000 0.800 305 E CB -0.359 29.347 29.700 0.009 0.000 0.756 305 E HN 0.413 nan 8.360 nan 0.000 0.449 306 N N 0.915 119.604 118.700 -0.019 0.000 2.205 306 N HA -0.150 4.588 4.740 -0.003 0.000 0.186 306 N C 1.695 177.200 175.510 -0.008 0.000 1.015 306 N CA 1.304 54.336 53.050 -0.031 0.000 0.862 306 N CB -0.044 38.380 38.487 -0.105 0.000 0.986 306 N HN 0.109 nan 8.380 nan 0.000 0.429 307 A N 1.236 124.033 122.820 -0.039 0.000 1.872 307 A HA -0.084 4.234 4.320 -0.003 0.000 0.214 307 A C 2.283 179.859 177.584 -0.014 0.000 1.187 307 A CA 0.858 52.865 52.037 -0.051 0.000 0.614 307 A CB -0.441 18.404 19.000 -0.258 0.000 0.826 307 A HN 0.176 nan 8.150 nan 0.000 0.442 308 R N -0.195 120.264 120.500 -0.068 0.000 2.083 308 R HA -0.205 4.133 4.340 -0.003 0.000 0.237 308 R C 2.566 178.863 176.300 -0.006 0.000 1.137 308 R CA 2.330 58.400 56.100 -0.051 0.000 0.951 308 R CB -0.416 29.855 30.300 -0.048 0.000 0.851 308 R HN 0.497 nan 8.270 nan 0.000 0.434 309 K N 0.701 121.110 120.400 0.015 0.000 1.977 309 K HA -0.237 4.081 4.320 -0.003 0.000 0.218 309 K C 1.807 178.430 176.600 0.038 0.000 1.051 309 K CA 1.929 58.229 56.287 0.023 0.000 0.953 309 K CB -1.616 30.905 32.500 0.036 0.000 0.727 309 K HN 0.320 nan 8.250 nan 0.000 0.445 310 F N 0.992 120.914 119.950 -0.046 0.000 2.048 310 F HA -0.261 4.264 4.527 -0.003 0.000 0.296 310 F C 2.159 177.943 175.800 -0.027 0.000 1.109 310 F CA 2.276 60.258 58.000 -0.029 0.000 1.214 310 F CB -0.502 38.482 39.000 -0.027 0.000 0.963 310 F HN 0.135 nan 8.300 nan 0.000 0.491 311 L N 0.064 121.312 121.223 0.043 0.000 2.046 311 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 311 L C 2.756 179.554 176.870 -0.121 0.000 1.077 311 L CA 1.970 56.778 54.840 -0.054 0.000 0.747 311 L CB -1.554 40.502 42.059 -0.005 0.000 0.896 311 L HN 0.312 nan 8.230 nan 0.000 0.432 312 L N -1.993 119.176 121.223 -0.090 0.000 2.201 312 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 312 L C 2.301 179.105 176.870 -0.110 0.000 1.105 312 L CA 2.053 56.843 54.840 -0.084 0.000 0.775 312 L CB -1.147 40.879 42.059 -0.054 0.000 0.913 312 L HN 0.402 nan 8.230 nan 0.000 0.440 313 E N -0.440 119.667 120.200 -0.155 0.000 2.030 313 E HA -0.035 4.314 4.350 -0.003 0.000 0.189 313 E C 0.467 176.934 176.600 -0.222 0.000 0.974 313 E CA 0.507 56.806 56.400 -0.169 0.000 0.807 313 E CB -0.031 29.568 29.700 -0.168 0.000 0.771 313 E HN 0.636 nan 8.360 nan 0.000 0.451 314 N N 2.357 120.829 118.700 -0.380 0.000 3.050 314 N HA -0.020 4.719 4.740 -0.003 0.000 0.289 314 N C 0.775 176.157 175.510 -0.213 0.000 1.209 314 N CA 0.209 53.048 53.050 -0.352 0.000 1.154 314 N CB 0.726 38.836 38.487 -0.629 0.000 1.444 314 N HN 0.242 nan 8.380 nan 0.000 0.529 315 T N -2.084 112.385 114.554 -0.142 0.000 2.822 315 T HA -0.177 4.171 4.350 -0.003 0.000 0.270 315 T C 1.154 175.813 174.700 -0.069 0.000 1.064 315 T CA 1.107 63.149 62.100 -0.096 0.000 1.131 315 T CB 0.172 68.996 68.868 -0.074 0.000 0.858 315 T HN 0.218 nan 8.240 nan 0.000 0.483 316 D N 1.260 121.625 120.400 -0.057 0.000 2.084 316 D HA -0.004 4.634 4.640 -0.003 0.000 0.194 316 D C 1.271 177.575 176.300 0.006 0.000 0.990 316 D CA 0.815 54.804 54.000 -0.018 0.000 0.826 316 D CB -0.422 40.376 40.800 -0.003 0.000 0.971 316 D HN 0.341 nan 8.370 nan 0.000 0.453 317 V N 0.291 120.215 119.914 0.016 0.000 3.503 317 V HA 0.240 4.358 4.120 -0.003 0.000 0.300 317 V C 1.574 177.659 176.094 -0.015 0.000 1.099 317 V CA 0.408 62.758 62.300 0.083 0.000 1.117 317 V CB 0.947 32.876 31.823 0.176 0.000 1.122 317 V HN 0.491 nan 8.190 nan 0.000 0.476 318 A N 0.581 123.356 122.820 -0.075 0.000 2.070 318 A HA -0.385 3.933 4.320 -0.003 0.000 0.231 318 A C 1.667 179.172 177.584 -0.132 0.000 0.501 318 A CA 2.257 54.212 52.037 -0.137 0.000 1.119 318 A CB -2.309 16.631 19.000 -0.099 0.000 1.430 318 A HN 0.916 nan 8.150 nan 0.000 0.706 319 N N -0.684 117.968 118.700 -0.081 0.000 2.244 319 N HA -0.038 4.700 4.740 -0.003 0.000 0.183 319 N C 1.676 177.149 175.510 -0.060 0.000 1.016 319 N CA 1.412 54.421 53.050 -0.069 0.000 0.866 319 N CB -0.116 38.344 38.487 -0.045 0.000 0.980 319 N HN 0.766 nan 8.380 nan 0.000 0.430 320 E N 0.080 120.263 120.200 -0.029 0.000 2.230 320 E HA -0.017 4.331 4.350 -0.003 0.000 0.192 320 E C 1.356 177.922 176.600 -0.056 0.000 0.987 320 E CA 0.521 56.929 56.400 0.014 0.000 0.841 320 E CB 0.184 29.959 29.700 0.125 0.000 0.783 320 E HN 0.425 nan 8.360 nan 0.000 0.481 321 I N 0.695 121.145 120.570 -0.200 0.000 3.251 321 I HA -0.077 4.091 4.170 -0.003 0.000 0.277 321 I C 2.323 178.232 176.117 -0.346 0.000 1.268 321 I CA 0.457 61.533 61.300 -0.374 0.000 1.449 321 I CB 0.023 37.722 38.000 -0.502 0.000 1.083 321 I HN 0.110 nan 8.210 nan 0.000 0.464 322 E N 1.253 121.310 120.200 -0.239 0.000 2.166 322 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 322 E C 2.010 178.494 176.600 -0.193 0.000 0.967 322 E CA 0.506 56.775 56.400 -0.219 0.000 0.840 322 E CB 0.368 29.974 29.700 -0.156 0.000 0.795 322 E HN 0.115 nan 8.360 nan 0.000 0.470 323 K N 1.577 121.893 120.400 -0.140 0.000 2.025 323 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 323 K C 1.941 178.483 176.600 -0.097 0.000 1.049 323 K CA 1.520 57.755 56.287 -0.088 0.000 0.933 323 K CB 0.004 32.483 32.500 -0.035 0.000 0.714 323 K HN -0.061 nan 8.250 nan 0.000 0.438 324 K N 0.178 120.501 120.400 -0.128 0.000 1.973 324 K HA -0.103 4.215 4.320 -0.003 0.000 0.212 324 K C 2.184 178.550 176.600 -0.389 0.000 1.047 324 K CA 1.966 58.191 56.287 -0.102 0.000 0.937 324 K CB -0.410 32.086 32.500 -0.008 0.000 0.721 324 K HN 0.127 nan 8.250 nan 0.000 0.440 325 I N 1.477 121.551 120.570 -0.827 0.000 2.087 325 I HA -0.389 3.779 4.170 -0.003 0.000 0.240 325 I C 2.658 178.597 176.117 -0.297 0.000 1.054 325 I CA 1.534 62.363 61.300 -0.784 0.000 1.311 325 I CB -0.413 37.202 38.000 -0.641 0.000 1.024 325 I HN 0.255 nan 8.210 nan 0.000 0.402 326 K N 1.194 121.463 120.400 -0.218 0.000 2.059 326 K HA -0.268 4.050 4.320 -0.003 0.000 0.212 326 K C 1.930 178.505 176.600 -0.042 0.000 1.050 326 K CA 2.091 58.312 56.287 -0.111 0.000 0.927 326 K CB -0.116 32.327 32.500 -0.095 0.000 0.714 326 K HN 0.380 nan 8.250 nan 0.000 0.447 327 E N 0.525 120.714 120.200 -0.018 0.000 2.021 327 E HA -0.268 4.080 4.350 -0.003 0.000 0.200 327 E C 2.119 178.770 176.600 0.085 0.000 1.015 327 E CA 1.616 58.042 56.400 0.042 0.000 0.824 327 E CB -0.213 29.532 29.700 0.076 0.000 0.762 327 E HN 0.310 nan 8.360 nan 0.000 0.454 328 K N 0.287 120.784 120.400 0.161 0.000 2.242 328 K HA -0.236 4.082 4.320 -0.003 0.000 0.206 328 K C 1.626 178.326 176.600 0.168 0.000 1.045 328 K CA 1.198 57.625 56.287 0.233 0.000 0.930 328 K CB 0.090 32.885 32.500 0.491 0.000 0.726 328 K HN -0.032 nan 8.250 nan 0.000 0.462 329 L N -1.690 119.600 121.223 0.112 0.000 2.546 329 L HA 0.314 4.652 4.340 -0.003 0.000 0.185 329 L C 1.246 178.145 176.870 0.049 0.000 1.247 329 L CA 1.122 56.016 54.840 0.090 0.000 0.848 329 L CB -0.420 41.680 42.059 0.070 0.000 1.133 329 L HN 0.175 nan 8.230 nan 0.000 0.504 330 G N 0.000 108.811 108.800 0.019 0.000 5.446 330 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 330 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 330 G CA 0.000 45.105 45.100 0.009 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925