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 1ubc_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 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.040 52.037 0.005 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 P HA 0.078 nan 4.420 nan 0.000 0.200 6 P C 0.941 178.244 177.300 0.005 0.000 1.204 6 P CA 1.660 64.763 63.100 0.005 0.000 0.886 6 P CB -0.710 30.993 31.700 0.004 0.000 0.718 7 D N 0.828 121.231 120.400 0.005 0.000 5.512 7 D HA -0.369 4.272 4.640 0.001 0.000 0.218 7 D C 1.861 178.164 176.300 0.006 0.000 1.637 7 D CA 3.593 57.596 54.000 0.005 0.000 0.824 7 D CB -1.310 39.492 40.800 0.004 0.000 0.855 7 D HN 0.405 nan 8.370 nan 0.000 0.741 8 R N 0.784 121.287 120.500 0.006 0.000 2.097 8 R HA -0.193 4.148 4.340 0.001 0.000 0.236 8 R C 2.459 178.764 176.300 0.009 0.000 1.135 8 R CA 2.212 58.316 56.100 0.007 0.000 0.934 8 R CB -1.704 28.601 30.300 0.007 0.000 0.846 8 R HN 0.489 nan 8.270 nan 0.000 0.431 9 E N 0.275 120.480 120.200 0.009 0.000 2.049 9 E HA -0.212 4.139 4.350 0.001 0.000 0.198 9 E C 2.080 178.686 176.600 0.010 0.000 1.007 9 E CA 1.731 58.137 56.400 0.010 0.000 0.809 9 E CB -0.410 29.296 29.700 0.010 0.000 0.749 9 E HN 0.652 nan 8.360 nan 0.000 0.450 10 K N 0.404 120.809 120.400 0.008 0.000 2.127 10 K HA -0.178 4.142 4.320 0.001 0.000 0.208 10 K C 2.006 178.610 176.600 0.008 0.000 1.047 10 K CA 1.499 57.790 56.287 0.007 0.000 0.927 10 K CB -0.097 32.407 32.500 0.006 0.000 0.716 10 K HN 0.114 nan 8.250 nan 0.000 0.450 11 A N 0.496 123.321 122.820 0.008 0.000 1.929 11 A HA -0.087 4.234 4.320 0.001 0.000 0.216 11 A C 1.947 179.537 177.584 0.011 0.000 1.176 11 A CA 0.947 52.989 52.037 0.008 0.000 0.628 11 A CB -0.454 18.551 19.000 0.008 0.000 0.816 11 A HN 0.331 nan 8.150 nan 0.000 0.444 12 L N 0.216 121.446 121.223 0.013 0.000 1.976 12 L HA -0.143 4.197 4.340 0.001 0.000 0.209 12 L C 2.235 179.115 176.870 0.017 0.000 1.071 12 L CA 2.674 57.524 54.840 0.016 0.000 0.746 12 L CB -0.871 41.197 42.059 0.016 0.000 0.890 12 L HN 0.583 nan 8.230 nan 0.000 0.432 13 E N -0.800 119.409 120.200 0.014 0.000 2.086 13 E HA -0.331 4.020 4.350 0.001 0.000 0.205 13 E C 2.268 178.875 176.600 0.012 0.000 1.027 13 E CA 2.803 59.211 56.400 0.014 0.000 0.830 13 E CB -0.337 29.370 29.700 0.011 0.000 0.751 13 E HN 0.530 nan 8.360 nan 0.000 0.456 14 L N 0.716 121.945 121.223 0.009 0.000 2.046 14 L HA -0.041 4.299 4.340 0.001 0.000 0.208 14 L C 2.676 179.551 176.870 0.008 0.000 1.077 14 L CA 2.493 57.336 54.840 0.006 0.000 0.747 14 L CB -2.025 40.036 42.059 0.003 0.000 0.896 14 L HN 0.411 nan 8.230 nan 0.000 0.432 15 A N -0.983 121.845 122.820 0.013 0.000 1.837 15 A HA -0.304 4.017 4.320 0.001 0.000 0.216 15 A C 2.457 180.057 177.584 0.027 0.000 1.210 15 A CA 2.393 54.442 52.037 0.020 0.000 0.632 15 A CB -0.839 18.176 19.000 0.025 0.000 0.843 15 A HN 0.742 nan 8.150 nan 0.000 0.448 16 M N -0.661 118.957 119.600 0.031 0.000 2.327 16 M HA -0.271 4.210 4.480 0.001 0.000 0.258 16 M C 1.974 178.293 176.300 0.031 0.000 1.079 16 M CA 1.556 56.878 55.300 0.038 0.000 1.056 16 M CB -0.242 32.378 32.600 0.033 0.000 1.387 16 M HN 0.557 nan 8.290 nan 0.000 0.423 17 A N -0.313 122.518 122.820 0.018 0.000 1.835 17 A HA -0.183 4.138 4.320 0.001 0.000 0.213 17 A C 1.791 179.370 177.584 -0.008 0.000 1.210 17 A CA 1.482 53.523 52.037 0.006 0.000 0.605 17 A CB -0.729 18.271 19.000 0.000 0.000 0.860 17 A HN 0.582 nan 8.150 nan 0.000 0.447 18 Q N -0.080 119.709 119.800 -0.018 0.000 2.197 18 Q HA -0.158 4.182 4.340 0.001 0.000 0.207 18 Q C 1.917 177.865 176.000 -0.087 0.000 0.984 18 Q CA 1.628 57.399 55.803 -0.054 0.000 0.869 18 Q CB -0.488 28.221 28.738 -0.047 0.000 0.906 18 Q HN 0.751 nan 8.270 nan 0.000 0.426 19 I N 0.803 121.371 120.570 -0.004 0.000 2.058 19 I HA -0.315 3.855 4.170 0.001 0.000 0.235 19 I C 1.655 177.803 176.117 0.052 0.000 1.053 19 I CA 1.387 62.742 61.300 0.092 0.000 1.313 19 I CB -0.512 37.595 38.000 0.178 0.000 1.039 19 I HN 0.173 nan 8.210 nan 0.000 0.396 20 D N 1.106 121.546 120.400 0.068 0.000 2.149 20 D HA -0.209 4.432 4.640 0.001 0.000 0.194 20 D C 2.122 178.417 176.300 -0.009 0.000 1.001 20 D CA 1.433 55.466 54.000 0.056 0.000 0.849 20 D CB -0.263 40.561 40.800 0.040 0.000 0.939 20 D HN 0.302 nan 8.370 nan 0.000 0.449 21 K N -0.436 119.928 120.400 -0.060 0.000 2.020 21 K HA -0.196 4.125 4.320 0.001 0.000 0.212 21 K C 2.197 178.698 176.600 -0.164 0.000 1.050 21 K CA 1.809 58.039 56.287 -0.094 0.000 0.929 21 K CB -0.519 31.923 32.500 -0.098 0.000 0.714 21 K HN 0.316 nan 8.250 nan 0.000 0.443 22 N N 0.214 118.707 118.700 -0.345 0.000 2.424 22 N HA -0.030 4.711 4.740 0.001 0.000 0.178 22 N C 1.161 176.352 175.510 -0.532 0.000 1.060 22 N CA 0.726 53.453 53.050 -0.538 0.000 0.901 22 N CB -0.152 37.825 38.487 -0.850 0.000 0.979 22 N HN 0.035 nan 8.380 nan 0.000 0.451 23 F N -0.415 119.530 119.950 -0.009 0.000 2.683 23 F HA 0.553 5.081 4.527 0.002 0.000 0.306 23 F C 1.413 177.209 175.800 -0.007 0.000 1.102 23 F CA -0.422 57.570 58.000 -0.012 0.000 1.244 23 F CB 0.474 39.465 39.000 -0.016 0.000 1.029 23 F HN 0.439 nan 8.300 nan 0.000 0.545 24 G N 0.452 109.322 108.800 0.116 0.000 2.660 24 G HA2 -0.192 3.768 3.960 0.001 0.000 0.247 24 G HA3 -0.192 3.768 3.960 0.001 0.000 0.247 24 G C 0.688 175.630 174.900 0.070 0.000 1.328 24 G CA -0.451 44.697 45.100 0.081 0.000 0.884 24 G HN -0.059 nan 8.290 nan 0.000 0.531 25 K N 0.158 120.590 120.400 0.053 0.000 2.044 25 K HA 0.051 4.372 4.320 0.001 0.000 0.204 25 K C 2.717 179.346 176.600 0.047 0.000 1.045 25 K CA 1.699 58.013 56.287 0.044 0.000 0.951 25 K CB -0.824 31.696 32.500 0.033 0.000 0.738 25 K HN 0.842 nan 8.250 nan 0.000 0.443 26 G N 0.804 109.630 108.800 0.044 0.000 2.776 26 G HA2 -0.106 3.854 3.960 0.001 0.000 0.209 26 G HA3 -0.106 3.854 3.960 0.001 0.000 0.209 26 G C 1.404 176.330 174.900 0.043 0.000 1.145 26 G CA 0.304 45.426 45.100 0.036 0.000 0.791 26 G HN 0.133 nan 8.290 nan 0.000 0.530 27 S N -0.669 115.070 115.700 0.065 0.000 2.378 27 S HA -0.119 4.352 4.470 0.001 0.000 0.229 27 S C 0.913 175.549 174.600 0.060 0.000 1.052 27 S CA 1.268 59.514 58.200 0.076 0.000 1.084 27 S CB -0.092 63.202 63.200 0.157 0.000 0.950 27 S HN 0.219 nan 8.310 nan 0.000 0.440 28 V N 1.235 121.188 119.914 0.064 0.000 2.482 28 V HA 0.537 4.658 4.120 0.001 0.000 0.295 28 V C -0.503 175.620 176.094 0.050 0.000 1.026 28 V CA -0.420 61.914 62.300 0.056 0.000 0.856 28 V CB 1.356 33.215 31.823 0.061 0.000 1.001 28 V HN 0.227 nan 8.190 nan 0.000 0.424 29 M N 3.602 123.232 119.600 0.050 0.000 2.775 29 M HA 0.719 5.200 4.480 0.001 0.000 0.296 29 M C -0.645 175.687 176.300 0.055 0.000 1.248 29 M CA -0.873 54.456 55.300 0.048 0.000 0.800 29 M CB 2.923 35.551 32.600 0.046 0.000 1.765 29 M HN 0.468 nan 8.290 nan 0.000 0.472 30 R N 1.089 121.621 120.500 0.053 0.000 2.621 30 R HA 0.462 4.803 4.340 0.001 0.000 0.292 30 R C -0.303 176.035 176.300 0.063 0.000 0.969 30 R CA -0.624 55.508 56.100 0.055 0.000 0.887 30 R CB 1.594 31.919 30.300 0.042 0.000 1.180 30 R HN 0.706 nan 8.270 nan 0.000 0.450 31 L N 1.707 122.976 121.223 0.076 0.000 2.962 31 L HA 0.026 4.367 4.340 0.001 0.000 0.263 31 L C 1.131 178.038 176.870 0.062 0.000 1.152 31 L CA 0.753 55.645 54.840 0.087 0.000 0.954 31 L CB -0.512 41.604 42.059 0.095 0.000 1.213 31 L HN 0.934 nan 8.230 nan 0.000 0.422 32 G N -1.350 107.480 108.800 0.051 0.000 2.801 32 G HA2 0.108 4.068 3.960 0.001 0.000 0.191 32 G HA3 0.108 4.068 3.960 0.001 0.000 0.191 32 G C 0.442 175.364 174.900 0.037 0.000 1.223 32 G CA 0.335 45.459 45.100 0.041 0.000 0.904 32 G HN 0.365 nan 8.290 nan 0.000 0.789 33 E N 1.461 121.683 120.200 0.037 0.000 2.414 33 E HA 0.353 4.703 4.350 0.001 0.000 0.263 33 E C 0.500 177.119 176.600 0.032 0.000 1.000 33 E CA -0.071 56.348 56.400 0.033 0.000 0.914 33 E CB 0.111 29.830 29.700 0.032 0.000 0.948 33 E HN 0.375 nan 8.360 nan 0.000 0.444 34 E N 1.522 121.739 120.200 0.029 0.000 2.465 34 E HA 0.108 4.459 4.350 0.001 0.000 0.195 34 E C 0.930 177.545 176.600 0.025 0.000 1.028 34 E CA -0.267 56.150 56.400 0.028 0.000 0.899 34 E CB 0.314 30.031 29.700 0.028 0.000 1.032 34 E HN 0.467 nan 8.360 nan 0.000 0.468 35 V N 1.772 121.701 119.914 0.024 0.000 3.772 35 V HA -0.258 3.863 4.120 0.001 0.000 0.283 35 V C 1.275 177.381 176.094 0.020 0.000 1.262 35 V CA 1.062 63.375 62.300 0.022 0.000 1.364 35 V CB 0.103 31.939 31.823 0.022 0.000 1.119 35 V HN 0.512 nan 8.190 nan 0.000 0.505 36 R N 0.606 121.117 120.500 0.018 0.000 2.470 36 R HA -0.239 4.101 4.340 0.001 0.000 0.596 36 R C -0.329 175.980 176.300 0.015 0.000 0.919 36 R CA 1.726 57.835 56.100 0.016 0.000 1.657 36 R CB -0.145 30.165 30.300 0.017 0.000 0.660 36 R HN 0.831 nan 8.270 nan 0.000 0.560 37 Q N -0.090 119.718 119.800 0.013 0.000 3.067 37 Q HA 0.257 4.597 4.340 0.001 0.000 0.196 37 Q C -2.673 173.333 176.000 0.011 0.000 0.878 37 Q CA -0.846 54.964 55.803 0.012 0.000 1.278 37 Q CB 1.006 29.751 28.738 0.011 0.000 1.633 37 Q HN 0.521 nan 8.270 nan 0.000 0.621 38 P HA 0.321 nan 4.420 nan 0.000 0.286 38 P C 0.309 177.613 177.300 0.008 0.000 1.261 38 P CA -0.573 62.533 63.100 0.010 0.000 0.821 38 P CB 0.868 32.575 31.700 0.012 0.000 1.013 39 I N -0.745 119.829 120.570 0.007 0.000 3.456 39 I HA 0.066 4.237 4.170 0.001 0.000 0.291 39 I C 0.475 176.595 176.117 0.005 0.000 1.307 39 I CA -0.334 60.969 61.300 0.005 0.000 1.333 39 I CB -1.645 36.358 38.000 0.005 0.000 1.032 39 I HN 0.230 nan 8.210 nan 0.000 0.506 40 S N -0.509 115.195 115.700 0.006 0.000 2.538 40 S HA 0.895 5.365 4.470 0.001 0.000 0.288 40 S C -0.670 173.934 174.600 0.007 0.000 1.108 40 S CA -0.729 57.475 58.200 0.007 0.000 0.971 40 S CB 2.166 65.372 63.200 0.010 0.000 1.041 40 S HN 0.193 nan 8.310 nan 0.000 0.483 41 V N 2.604 122.521 119.914 0.005 0.000 2.989 41 V HA 0.316 4.437 4.120 0.001 0.000 0.259 41 V C -1.940 174.154 176.094 -0.000 0.000 1.813 41 V CA -0.750 61.553 62.300 0.005 0.000 0.939 41 V CB 1.753 33.577 31.823 0.002 0.000 1.361 41 V HN 1.041 nan 8.190 nan 0.000 0.454 42 I N 5.068 125.638 120.570 0.001 0.000 2.339 42 I HA 0.423 4.593 4.170 0.001 0.000 0.290 42 I C -2.473 173.634 176.117 -0.017 0.000 0.994 42 I CA -2.084 59.213 61.300 -0.005 0.000 1.191 42 I CB 2.134 40.136 38.000 0.004 0.000 1.343 42 I HN 0.414 nan 8.210 nan 0.000 0.458 43 P HA 0.003 nan 4.420 nan 0.000 0.263 43 P C 0.983 178.244 177.300 -0.064 0.000 1.195 43 P CA 0.033 63.102 63.100 -0.051 0.000 0.762 43 P CB 0.604 32.268 31.700 -0.059 0.000 0.799 44 T N 0.617 115.120 114.554 -0.084 0.000 2.746 44 T HA -0.016 4.334 4.350 0.001 0.000 0.267 44 T C 1.444 176.029 174.700 -0.191 0.000 1.039 44 T CA 1.329 63.363 62.100 -0.109 0.000 1.142 44 T CB -0.901 67.887 68.868 -0.132 0.000 0.866 44 T HN 0.600 nan 8.240 nan 0.000 0.444 45 G N -0.051 108.610 108.800 -0.231 0.000 2.205 45 G HA2 -0.079 3.882 3.960 0.001 0.000 0.180 45 G HA3 -0.079 3.882 3.960 0.001 0.000 0.180 45 G C 0.199 174.875 174.900 -0.374 0.000 1.004 45 G CA 0.213 45.117 45.100 -0.327 0.000 0.670 45 G HN 1.145 nan 8.290 nan 0.000 0.496 46 S N 0.166 115.660 115.700 -0.344 0.000 2.746 46 S HA 0.524 4.994 4.470 0.001 0.000 0.273 46 S C 1.220 175.706 174.600 -0.191 0.000 1.172 46 S CA 0.241 58.244 58.200 -0.328 0.000 1.116 46 S CB 0.698 63.548 63.200 -0.583 0.000 1.057 46 S HN 1.110 nan 8.310 nan 0.000 0.483 47 I N 5.143 125.629 120.570 -0.141 0.000 2.103 47 I HA -0.193 3.978 4.170 0.001 0.000 0.241 47 I C 2.462 178.538 176.117 -0.068 0.000 1.036 47 I CA 2.674 63.914 61.300 -0.100 0.000 1.300 47 I CB -0.829 37.111 38.000 -0.101 0.000 1.010 47 I HN 0.833 nan 8.210 nan 0.000 0.406 48 S N -0.276 115.398 115.700 -0.045 0.000 2.426 48 S HA -0.303 4.167 4.470 0.001 0.000 0.253 48 S C 2.028 176.650 174.600 0.038 0.000 1.104 48 S CA 2.484 60.694 58.200 0.017 0.000 1.158 48 S CB -0.846 62.415 63.200 0.101 0.000 1.043 48 S HN 0.514 nan 8.310 nan 0.000 0.443 49 L N 1.748 122.991 121.223 0.033 0.000 2.131 49 L HA 0.104 4.445 4.340 0.001 0.000 0.206 49 L C 1.879 178.748 176.870 -0.002 0.000 1.087 49 L CA 2.001 56.866 54.840 0.041 0.000 0.767 49 L CB -1.293 40.781 42.059 0.026 0.000 0.917 49 L HN 0.245 nan 8.230 nan 0.000 0.441 50 D N -0.168 120.208 120.400 -0.040 0.000 2.116 50 D HA -0.179 4.462 4.640 0.001 0.000 0.193 50 D C 2.240 178.529 176.300 -0.018 0.000 0.998 50 D CA 2.222 56.199 54.000 -0.038 0.000 0.836 50 D CB -0.269 40.496 40.800 -0.058 0.000 0.951 50 D HN 0.410 nan 8.370 nan 0.000 0.449 51 V N 0.015 119.918 119.914 -0.017 0.000 2.358 51 V HA -0.128 3.993 4.120 0.001 0.000 0.246 51 V C 2.540 178.644 176.094 0.016 0.000 1.047 51 V CA 1.668 63.966 62.300 -0.004 0.000 1.035 51 V CB -1.292 30.524 31.823 -0.012 0.000 0.658 51 V HN 0.130 nan 8.190 nan 0.000 0.452 52 A N 1.514 124.348 122.820 0.024 0.000 1.915 52 A HA -0.230 4.091 4.320 0.001 0.000 0.220 52 A C 2.198 179.797 177.584 0.024 0.000 1.198 52 A CA 2.682 54.740 52.037 0.035 0.000 0.647 52 A CB -1.014 18.014 19.000 0.047 0.000 0.825 52 A HN 0.632 nan 8.150 nan 0.000 0.456 53 L N -1.355 119.877 121.223 0.015 0.000 2.549 53 L HA 0.048 4.389 4.340 0.001 0.000 0.230 53 L C 2.186 179.062 176.870 0.009 0.000 1.162 53 L CA 0.627 55.473 54.840 0.009 0.000 0.834 53 L CB -0.732 41.331 42.059 0.006 0.000 0.947 53 L HN 0.695 nan 8.230 nan 0.000 0.452 54 G N 1.558 110.367 108.800 0.014 0.000 3.548 54 G HA2 -0.434 3.527 3.960 0.001 0.000 0.224 54 G HA3 -0.434 3.527 3.960 0.001 0.000 0.224 54 G C 1.026 175.934 174.900 0.012 0.000 1.351 54 G CA 0.659 45.769 45.100 0.017 0.000 0.905 54 G HN 0.515 nan 8.290 nan 0.000 0.561 55 I N -0.231 120.345 120.570 0.009 0.000 3.001 55 I HA 0.437 4.607 4.170 0.001 0.000 0.268 55 I C 1.716 177.834 176.117 0.001 0.000 1.267 55 I CA 1.202 62.506 61.300 0.007 0.000 1.472 55 I CB -0.440 37.565 38.000 0.008 0.000 1.089 55 I HN 1.767 nan 8.210 nan 0.000 0.468 56 G N 0.956 109.754 108.800 -0.004 0.000 2.203 56 G HA2 0.146 4.106 3.960 0.001 0.000 0.231 56 G HA3 0.146 4.106 3.960 0.001 0.000 0.231 56 G C 0.272 175.161 174.900 -0.018 0.000 1.058 56 G CA -0.105 44.986 45.100 -0.014 0.000 0.781 56 G HN 1.395 nan 8.290 nan 0.000 0.496 57 G N -1.569 107.223 108.800 -0.014 0.000 2.340 57 G HA2 0.408 4.369 3.960 0.001 0.000 0.282 57 G HA3 0.408 4.369 3.960 0.001 0.000 0.282 57 G C -0.642 174.257 174.900 -0.001 0.000 1.312 57 G CA -0.530 44.561 45.100 -0.014 0.000 0.942 57 G HN 0.967 nan 8.290 nan 0.000 0.495 58 L N 2.186 123.412 121.223 0.004 0.000 2.305 58 L HA 0.393 4.734 4.340 0.001 0.000 0.281 58 L C -1.669 175.212 176.870 0.018 0.000 1.085 58 L CA -1.667 53.182 54.840 0.016 0.000 0.813 58 L CB 1.572 43.646 42.059 0.024 0.000 1.157 58 L HN 0.348 nan 8.230 nan 0.000 0.436 59 P HA 0.105 nan 4.420 nan 0.000 0.273 59 P C -0.486 176.832 177.300 0.030 0.000 1.319 59 P CA -0.213 62.902 63.100 0.024 0.000 0.885 59 P CB 0.292 32.008 31.700 0.026 0.000 1.015 60 R N 2.047 122.562 120.500 0.026 0.000 2.861 60 R HA 0.201 4.541 4.340 0.001 0.000 0.268 60 R C 1.649 177.969 176.300 0.034 0.000 1.027 60 R CA 0.794 56.911 56.100 0.028 0.000 1.163 60 R CB -0.540 29.773 30.300 0.021 0.000 1.060 60 R HN 0.687 nan 8.270 nan 0.000 0.483 61 G N 0.139 108.961 108.800 0.037 0.000 2.257 61 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 61 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 61 G C 0.027 174.959 174.900 0.053 0.000 0.984 61 G CA 0.321 45.446 45.100 0.041 0.000 0.626 61 G HN 0.401 nan 8.290 nan 0.000 0.540 62 R N -0.143 120.390 120.500 0.056 0.000 2.540 62 R HA 0.589 4.929 4.340 0.001 0.000 0.287 62 R C 0.017 176.370 176.300 0.088 0.000 0.980 62 R CA -0.643 55.497 56.100 0.067 0.000 0.966 62 R CB 1.574 31.907 30.300 0.056 0.000 1.106 62 R HN 0.499 nan 8.270 nan 0.000 0.480 63 V N 4.662 124.636 119.914 0.101 0.000 2.353 63 V HA 0.304 4.425 4.120 0.001 0.000 0.264 63 V C -0.294 175.874 176.094 0.123 0.000 1.049 63 V CA -0.406 61.977 62.300 0.139 0.000 0.896 63 V CB 0.072 31.964 31.823 0.115 0.000 1.025 63 V HN 0.495 nan 8.190 nan 0.000 0.475 64 I N 5.706 126.370 120.570 0.156 0.000 2.664 64 I HA 0.585 4.755 4.170 0.001 0.000 0.308 64 I C 0.159 176.390 176.117 0.189 0.000 0.984 64 I CA -0.057 61.321 61.300 0.132 0.000 1.213 64 I CB 1.527 39.590 38.000 0.105 0.000 1.379 64 I HN 0.677 nan 8.210 nan 0.000 0.501 65 E N 4.574 124.863 120.200 0.149 0.000 2.272 65 E HA 0.620 4.971 4.350 0.001 0.000 0.269 65 E C -1.674 175.035 176.600 0.183 0.000 0.877 65 E CA -0.585 55.925 56.400 0.185 0.000 0.755 65 E CB 1.751 31.526 29.700 0.126 0.000 1.192 65 E HN 0.542 nan 8.360 nan 0.000 0.422 66 I N 5.297 125.978 120.570 0.184 0.000 2.493 66 I HA 0.263 4.434 4.170 0.001 0.000 0.279 66 I C -0.907 175.297 176.117 0.145 0.000 1.045 66 I CA -0.953 60.418 61.300 0.118 0.000 1.106 66 I CB 0.430 38.483 38.000 0.088 0.000 1.216 66 I HN 0.406 nan 8.210 nan 0.000 0.459 67 Y N 3.837 124.165 120.300 0.046 0.000 2.419 67 Y HA 1.000 5.551 4.550 0.001 0.000 0.328 67 Y C 0.178 176.099 175.900 0.036 0.000 1.162 67 Y CA -1.177 56.944 58.100 0.036 0.000 1.174 67 Y CB 1.691 40.161 38.460 0.018 0.000 1.228 67 Y HN 0.539 nan 8.280 nan 0.000 0.473 68 G N 1.667 110.520 108.800 0.089 0.000 2.547 68 G HA2 0.498 4.459 3.960 0.001 0.000 0.291 68 G HA3 0.498 4.459 3.960 0.001 0.000 0.291 68 G C -3.601 171.338 174.900 0.065 0.000 1.471 68 G CA -1.677 43.428 45.100 0.008 0.000 0.798 68 G HN 0.456 nan 8.290 nan 0.000 0.504 69 P HA 0.246 nan 4.420 nan 0.000 0.278 69 P C -0.151 177.171 177.300 0.036 0.000 1.238 69 P CA -0.301 62.825 63.100 0.045 0.000 0.794 69 P CB 0.768 32.488 31.700 0.033 0.000 0.955 70 E N 1.702 121.924 120.200 0.036 0.000 2.757 70 E HA -0.022 4.328 4.350 0.001 0.000 0.238 70 E C -0.371 176.246 176.600 0.029 0.000 1.057 70 E CA 0.906 57.325 56.400 0.032 0.000 0.952 70 E CB -0.642 29.074 29.700 0.027 0.000 0.934 70 E HN 0.396 nan 8.360 nan 0.000 0.518 71 S N 1.048 116.767 115.700 0.032 0.000 4.152 71 S HA -0.140 4.330 4.470 0.001 0.000 0.363 71 S C 0.703 175.321 174.600 0.031 0.000 0.986 71 S CA 0.618 58.837 58.200 0.033 0.000 1.019 71 S CB -1.650 61.570 63.200 0.033 0.000 0.816 71 S HN 0.735 nan 8.310 nan 0.000 0.511 72 S N -0.046 115.673 115.700 0.031 0.000 2.566 72 S HA 0.621 5.092 4.470 0.001 0.000 0.234 72 S C 1.446 176.069 174.600 0.039 0.000 1.075 72 S CA 1.060 59.272 58.200 0.018 0.000 0.926 72 S CB 0.954 64.156 63.200 0.003 0.000 0.811 72 S HN 1.748 nan 8.310 nan 0.000 0.518 73 G N 1.185 110.027 108.800 0.071 0.000 4.444 73 G HA2 0.020 3.981 3.960 0.001 0.000 0.158 73 G HA3 0.020 3.981 3.960 0.001 0.000 0.158 73 G C 0.387 175.360 174.900 0.122 0.000 1.789 73 G CA 0.237 45.411 45.100 0.123 0.000 0.886 73 G HN 0.365 nan 8.290 nan 0.000 0.284 74 K N -0.099 120.363 120.400 0.105 0.000 2.632 74 K HA -0.392 3.928 4.320 0.001 0.000 0.186 74 K C 2.433 179.099 176.600 0.111 0.000 0.727 74 K CA 4.199 60.543 56.287 0.095 0.000 0.898 74 K CB -1.844 30.703 32.500 0.078 0.000 0.632 74 K HN 0.898 nan 8.250 nan 0.000 0.840 75 T N -1.173 113.448 114.554 0.112 0.000 2.668 75 T HA -0.322 4.028 4.350 0.001 0.000 0.265 75 T C 1.880 176.648 174.700 0.113 0.000 1.041 75 T CA 2.694 64.874 62.100 0.133 0.000 1.160 75 T CB -1.442 67.510 68.868 0.140 0.000 0.857 75 T HN 0.487 nan 8.240 nan 0.000 0.455 76 T N 1.882 116.514 114.554 0.129 0.000 2.652 76 T HA -0.097 4.254 4.350 0.001 0.000 0.267 76 T C 2.189 176.918 174.700 0.048 0.000 1.039 76 T CA 1.497 63.645 62.100 0.082 0.000 1.153 76 T CB -0.872 68.110 68.868 0.190 0.000 0.863 76 T HN 0.321 nan 8.240 nan 0.000 0.428 77 V N 2.074 122.080 119.914 0.154 0.000 2.231 77 V HA -0.264 3.857 4.120 0.001 0.000 0.248 77 V C 2.925 179.088 176.094 0.116 0.000 1.054 77 V CA 1.947 64.343 62.300 0.160 0.000 1.015 77 V CB -1.515 30.382 31.823 0.123 0.000 0.638 77 V HN 0.593 nan 8.190 nan 0.000 0.444 78 A N 0.100 122.976 122.820 0.093 0.000 1.870 78 A HA -0.293 4.027 4.320 0.001 0.000 0.219 78 A C 2.173 179.793 177.584 0.061 0.000 1.224 78 A CA 2.641 54.732 52.037 0.089 0.000 0.650 78 A CB -0.974 18.098 19.000 0.119 0.000 0.836 78 A HN 0.537 nan 8.150 nan 0.000 0.454 79 L N -1.447 119.780 121.223 0.006 0.000 2.263 79 L HA -0.235 4.106 4.340 0.001 0.000 0.216 79 L C 2.603 179.390 176.870 -0.138 0.000 1.111 79 L CA 1.219 56.004 54.840 -0.091 0.000 0.773 79 L CB -0.795 41.154 42.059 -0.185 0.000 0.906 79 L HN 0.507 nan 8.230 nan 0.000 0.439 80 H N -0.205 118.840 119.070 -0.041 0.000 2.307 80 H HA 0.005 4.562 4.556 0.001 0.000 0.303 80 H C 2.330 177.628 175.328 -0.051 0.000 1.073 80 H CA 1.284 57.288 56.048 -0.073 0.000 1.338 80 H CB -0.229 29.471 29.762 -0.104 0.000 1.389 80 H HN 0.308 nan 8.280 nan 0.000 0.503 81 A N 0.805 123.686 122.820 0.101 0.000 1.896 81 A HA -0.200 4.121 4.320 0.001 0.000 0.220 81 A C 2.803 180.410 177.584 0.037 0.000 1.206 81 A CA 2.409 54.478 52.037 0.053 0.000 0.647 81 A CB -1.108 17.924 19.000 0.052 0.000 0.828 81 A HN 0.243 nan 8.150 nan 0.000 0.455 82 V N -0.630 119.305 119.914 0.035 0.000 2.626 82 V HA -0.181 3.940 4.120 0.001 0.000 0.252 82 V C 2.891 178.985 176.094 0.000 0.000 1.067 82 V CA 1.823 64.136 62.300 0.021 0.000 1.081 82 V CB -1.030 30.808 31.823 0.025 0.000 0.686 82 V HN 0.665 nan 8.190 nan 0.000 0.468 83 A N 0.011 122.830 122.820 -0.002 0.000 1.930 83 A HA -0.097 4.223 4.320 0.001 0.000 0.215 83 A C 2.044 179.627 177.584 -0.001 0.000 1.176 83 A CA 1.289 53.321 52.037 -0.010 0.000 0.632 83 A CB -0.409 18.588 19.000 -0.005 0.000 0.819 83 A HN 0.544 nan 8.150 nan 0.000 0.445 84 N N 0.353 119.057 118.700 0.008 0.000 2.354 84 N HA 0.013 4.753 4.740 0.001 0.000 0.179 84 N C 1.764 177.270 175.510 -0.006 0.000 1.021 84 N CA 1.164 54.211 53.050 -0.006 0.000 0.887 84 N CB -0.256 38.222 38.487 -0.015 0.000 0.974 84 N HN 0.459 nan 8.380 nan 0.000 0.437 85 A N 0.875 123.696 122.820 0.001 0.000 1.929 85 A HA -0.126 4.195 4.320 0.001 0.000 0.216 85 A C 2.202 179.784 177.584 -0.002 0.000 1.176 85 A CA 1.007 53.044 52.037 0.001 0.000 0.628 85 A CB -0.478 18.527 19.000 0.009 0.000 0.816 85 A HN 0.255 nan 8.150 nan 0.000 0.444 86 Q N -0.365 119.432 119.800 -0.005 0.000 1.975 86 Q HA -0.118 4.223 4.340 0.001 0.000 0.205 86 Q C 1.989 177.982 176.000 -0.012 0.000 0.990 86 Q CA 1.670 57.467 55.803 -0.009 0.000 0.845 86 Q CB -0.389 28.340 28.738 -0.016 0.000 0.913 86 Q HN 0.586 nan 8.270 nan 0.000 0.420 87 A N -0.340 122.471 122.820 -0.014 0.000 2.292 87 A HA 0.026 4.346 4.320 0.001 0.000 0.209 87 A C 1.425 179.000 177.584 -0.014 0.000 1.209 87 A CA 1.214 53.242 52.037 -0.016 0.000 0.746 87 A CB -0.500 18.488 19.000 -0.020 0.000 0.764 87 A HN 0.447 nan 8.150 nan 0.000 0.492 88 A N -2.546 120.268 122.820 -0.011 0.000 2.503 88 A HA 0.497 4.817 4.320 0.001 0.000 0.263 88 A C 1.602 179.181 177.584 -0.007 0.000 1.258 88 A CA 0.860 52.892 52.037 -0.009 0.000 0.936 88 A CB -0.388 18.608 19.000 -0.008 0.000 1.070 88 A HN 1.724 nan 8.150 nan 0.000 0.522 89 G N -0.912 107.884 108.800 -0.007 0.000 2.317 89 G HA2 -0.090 3.871 3.960 0.001 0.000 0.227 89 G HA3 -0.090 3.871 3.960 0.001 0.000 0.227 89 G C 0.891 175.789 174.900 -0.004 0.000 1.042 89 G CA 0.154 45.250 45.100 -0.006 0.000 0.623 89 G HN 1.506 nan 8.290 nan 0.000 0.509 90 G N 0.064 108.863 108.800 -0.002 0.000 2.507 90 G HA2 0.611 4.572 3.960 0.001 0.000 0.271 90 G HA3 0.611 4.572 3.960 0.001 0.000 0.271 90 G C 0.033 174.933 174.900 0.000 0.000 1.189 90 G CA -0.238 44.862 45.100 0.000 0.000 0.859 90 G HN 0.742 nan 8.290 nan 0.000 0.542 91 I N 0.311 120.883 120.570 0.002 0.000 2.648 91 I HA 0.584 4.755 4.170 0.001 0.000 0.304 91 I C 0.441 176.564 176.117 0.009 0.000 1.009 91 I CA -1.058 60.244 61.300 0.003 0.000 1.114 91 I CB 2.105 40.105 38.000 0.001 0.000 1.293 91 I HN 0.543 nan 8.210 nan 0.000 0.449 92 A N 3.204 126.032 122.820 0.013 0.000 2.325 92 A HA 0.881 5.201 4.320 0.001 0.000 0.333 92 A C -0.480 177.130 177.584 0.044 0.000 1.155 92 A CA -0.538 51.516 52.037 0.027 0.000 0.814 92 A CB 1.321 20.341 19.000 0.034 0.000 1.206 92 A HN 0.839 nan 8.150 nan 0.000 0.482 93 A N 0.780 123.634 122.820 0.056 0.000 2.342 93 A HA 0.726 5.046 4.320 0.001 0.000 0.323 93 A C -1.307 176.361 177.584 0.139 0.000 1.125 93 A CA -0.328 51.751 52.037 0.071 0.000 0.785 93 A CB 0.573 19.587 19.000 0.022 0.000 1.221 93 A HN 1.005 nan 8.150 nan 0.000 0.463 94 F N 2.839 122.765 119.950 -0.040 0.000 2.445 94 F HA 0.562 5.089 4.527 0.001 0.000 0.348 94 F C -0.820 174.954 175.800 -0.044 0.000 1.125 94 F CA -1.014 56.959 58.000 -0.045 0.000 0.983 94 F CB 1.340 40.323 39.000 -0.028 0.000 1.198 94 F HN 0.356 nan 8.300 nan 0.000 0.436 95 I N 5.149 125.522 120.570 -0.328 0.000 2.281 95 I HA 0.127 4.298 4.170 0.001 0.000 0.293 95 I C -0.215 175.711 176.117 -0.318 0.000 1.085 95 I CA -0.436 60.719 61.300 -0.242 0.000 1.257 95 I CB 0.138 37.990 38.000 -0.247 0.000 1.430 95 I HN 0.374 nan 8.210 nan 0.000 0.489 96 D N 5.108 125.454 120.400 -0.089 0.000 2.295 96 D HA 0.539 5.180 4.640 0.001 0.000 0.248 96 D C 0.491 176.766 176.300 -0.043 0.000 1.154 96 D CA -0.077 53.914 54.000 -0.015 0.000 0.857 96 D CB 1.407 42.346 40.800 0.232 0.000 1.117 96 D HN 0.565 nan 8.370 nan 0.000 0.468 97 A N 4.065 126.802 122.820 -0.138 0.000 2.427 97 A HA 0.107 4.427 4.320 0.001 0.000 0.225 97 A C 1.457 178.834 177.584 -0.345 0.000 1.257 97 A CA -0.196 51.704 52.037 -0.228 0.000 0.985 97 A CB 0.275 19.177 19.000 -0.162 0.000 1.136 97 A HN 0.512 nan 8.150 nan 0.000 0.538 98 E N -0.140 119.938 120.200 -0.202 0.000 2.415 98 E HA 0.047 4.398 4.350 0.001 0.000 0.197 98 E C -0.591 175.986 176.600 -0.038 0.000 1.007 98 E CA 0.190 56.511 56.400 -0.132 0.000 0.890 98 E CB -0.247 29.440 29.700 -0.021 0.000 0.891 98 E HN 0.786 nan 8.360 nan 0.000 0.496 99 H N -0.624 118.477 119.070 0.052 0.000 2.741 99 H HA -0.189 4.368 4.556 0.002 0.000 0.305 99 H C -0.236 175.122 175.328 0.051 0.000 1.169 99 H CA 0.121 56.200 56.048 0.052 0.000 1.144 99 H CB -1.201 28.579 29.762 0.030 0.000 1.397 99 H HN 0.117 nan 8.280 nan 0.000 0.409 100 A N 1.071 123.993 122.820 0.171 0.000 2.569 100 A HA 0.606 4.926 4.320 0.001 0.000 0.282 100 A C -1.035 176.615 177.584 0.110 0.000 1.165 100 A CA -0.455 51.648 52.037 0.110 0.000 0.747 100 A CB 1.112 20.158 19.000 0.077 0.000 1.215 100 A HN 0.150 nan 8.150 nan 0.000 0.431 101 L N 1.456 122.723 121.223 0.074 0.000 2.472 101 L HA 0.677 5.018 4.340 0.001 0.000 0.260 101 L C -1.708 175.160 176.870 -0.003 0.000 0.963 101 L CA -0.137 54.721 54.840 0.031 0.000 0.829 101 L CB 2.345 44.400 42.059 -0.005 0.000 1.348 101 L HN 0.535 nan 8.230 nan 0.000 0.408 102 D N 4.968 125.365 120.400 -0.004 0.000 2.458 102 D HA 0.386 5.026 4.640 0.001 0.000 0.258 102 D C -2.047 174.270 176.300 0.029 0.000 1.134 102 D CA -1.884 52.122 54.000 0.010 0.000 0.915 102 D CB 1.864 42.664 40.800 0.001 0.000 1.028 102 D HN 0.275 nan 8.370 nan 0.000 0.508 103 P HA -0.253 nan 4.420 nan 0.000 0.216 103 P C 1.342 178.639 177.300 -0.005 0.000 1.167 103 P CA 2.751 65.826 63.100 -0.041 0.000 0.914 103 P CB 0.314 31.986 31.700 -0.046 0.000 0.793 104 E N -0.787 119.424 120.200 0.019 0.000 2.072 104 E HA -0.350 4.001 4.350 0.001 0.000 0.218 104 E C 2.020 178.662 176.600 0.069 0.000 1.051 104 E CA 2.283 58.705 56.400 0.035 0.000 0.880 104 E CB -2.177 27.551 29.700 0.048 0.000 0.783 104 E HN 0.368 nan 8.360 nan 0.000 0.473 105 Y N 1.283 121.557 120.300 -0.044 0.000 2.102 105 Y HA -0.132 4.419 4.550 0.002 0.000 0.280 105 Y C 2.880 178.733 175.900 -0.079 0.000 1.178 105 Y CA 2.457 60.529 58.100 -0.046 0.000 1.146 105 Y CB -0.883 37.554 38.460 -0.038 0.000 0.968 105 Y HN 0.365 nan 8.280 nan 0.000 0.504 106 A N 0.342 123.167 122.820 0.007 0.000 1.859 106 A HA -0.297 4.024 4.320 0.001 0.000 0.217 106 A C 2.391 179.874 177.584 -0.168 0.000 1.198 106 A CA 3.376 55.327 52.037 -0.144 0.000 0.629 106 A CB -1.595 17.326 19.000 -0.132 0.000 0.830 106 A HN 0.513 nan 8.150 nan 0.000 0.446 107 K N 0.008 120.347 120.400 -0.102 0.000 2.089 107 K HA -0.224 4.097 4.320 0.001 0.000 0.210 107 K C 2.061 178.600 176.600 -0.102 0.000 1.048 107 K CA 2.289 58.525 56.287 -0.086 0.000 0.926 107 K CB -0.832 31.637 32.500 -0.053 0.000 0.714 107 K HN 0.649 nan 8.250 nan 0.000 0.448 108 K N -0.236 120.092 120.400 -0.121 0.000 2.209 108 K HA 0.045 4.366 4.320 0.001 0.000 0.204 108 K C 2.170 178.663 176.600 -0.180 0.000 1.048 108 K CA 1.327 57.535 56.287 -0.133 0.000 0.940 108 K CB -0.275 32.147 32.500 -0.130 0.000 0.729 108 K HN 0.423 nan 8.250 nan 0.000 0.451 109 L N -1.407 119.650 121.223 -0.276 0.000 2.240 109 L HA 0.007 4.348 4.340 0.001 0.000 0.211 109 L C 1.516 178.330 176.870 -0.093 0.000 1.106 109 L CA 1.027 55.722 54.840 -0.242 0.000 0.793 109 L CB 0.021 41.763 42.059 -0.528 0.000 0.927 109 L HN 0.432 nan 8.230 nan 0.000 0.446 110 G N -1.101 107.633 108.800 -0.110 0.000 2.559 110 G HA2 -0.152 3.809 3.960 0.001 0.000 0.202 110 G HA3 -0.152 3.809 3.960 0.001 0.000 0.202 110 G C 0.082 174.941 174.900 -0.070 0.000 0.992 110 G CA -0.374 44.687 45.100 -0.065 0.000 0.764 110 G HN -0.026 nan 8.290 nan 0.000 0.525 111 V N 1.531 121.386 119.914 -0.099 0.000 2.599 111 V HA 0.259 4.380 4.120 0.001 0.000 0.300 111 V C 0.758 176.807 176.094 -0.073 0.000 1.034 111 V CA 0.823 63.067 62.300 -0.093 0.000 1.115 111 V CB 1.445 33.190 31.823 -0.130 0.000 0.934 111 V HN 0.328 nan 8.190 nan 0.000 0.485 112 D N 3.251 123.615 120.400 -0.059 0.000 2.896 112 D HA 0.097 4.738 4.640 0.001 0.000 0.240 112 D C 1.723 177.993 176.300 -0.050 0.000 1.193 112 D CA 0.559 54.531 54.000 -0.047 0.000 0.983 112 D CB 0.244 41.023 40.800 -0.035 0.000 1.074 112 D HN 0.832 nan 8.370 nan 0.000 0.496 113 T N -1.184 113.332 114.554 -0.062 0.000 2.668 113 T HA -0.362 3.989 4.350 0.001 0.000 0.265 113 T C 1.526 176.198 174.700 -0.047 0.000 1.041 113 T CA 1.836 63.897 62.100 -0.066 0.000 1.160 113 T CB -0.365 68.464 68.868 -0.065 0.000 0.857 113 T HN 0.163 nan 8.240 nan 0.000 0.455 114 D N 1.679 122.058 120.400 -0.036 0.000 2.158 114 D HA -0.063 4.578 4.640 0.001 0.000 0.197 114 D C 2.194 178.481 176.300 -0.022 0.000 0.995 114 D CA 1.781 55.766 54.000 -0.026 0.000 0.846 114 D CB -0.283 40.504 40.800 -0.022 0.000 0.941 114 D HN 0.747 nan 8.370 nan 0.000 0.456 115 S N -0.715 114.971 115.700 -0.023 0.000 2.582 115 S HA 0.140 4.611 4.470 0.001 0.000 0.234 115 S C 0.458 175.049 174.600 -0.016 0.000 0.961 115 S CA -0.591 57.599 58.200 -0.017 0.000 0.953 115 S CB -0.179 63.012 63.200 -0.015 0.000 0.800 115 S HN 0.172 nan 8.310 nan 0.000 0.471 116 L N 2.514 123.722 121.223 -0.024 0.000 2.278 116 L HA 0.486 4.826 4.340 0.001 0.000 0.287 116 L C -0.917 175.954 176.870 0.001 0.000 1.072 116 L CA -0.801 54.026 54.840 -0.022 0.000 0.819 116 L CB 0.818 42.840 42.059 -0.062 0.000 1.176 116 L HN 0.310 nan 8.230 nan 0.000 0.435 117 L N 6.335 127.572 121.223 0.023 0.000 2.315 117 L HA 0.324 4.665 4.340 0.001 0.000 0.283 117 L C -0.237 176.679 176.870 0.077 0.000 1.089 117 L CA -0.213 54.649 54.840 0.037 0.000 0.833 117 L CB 1.198 43.275 42.059 0.029 0.000 1.170 117 L HN 0.388 nan 8.230 nan 0.000 0.442 118 V N 2.243 122.204 119.914 0.078 0.000 2.960 118 V HA 0.699 4.820 4.120 0.001 0.000 0.315 118 V C -0.228 175.919 176.094 0.089 0.000 1.087 118 V CA -0.594 61.785 62.300 0.132 0.000 0.982 118 V CB 2.167 34.069 31.823 0.132 0.000 1.039 118 V HN 0.730 nan 8.190 nan 0.000 0.437 119 S N 1.865 117.622 115.700 0.096 0.000 2.605 119 S HA 0.363 4.834 4.470 0.001 0.000 0.279 119 S C -1.159 173.480 174.600 0.066 0.000 1.166 119 S CA -0.619 57.617 58.200 0.059 0.000 0.975 119 S CB 1.454 64.671 63.200 0.028 0.000 1.111 119 S HN 0.742 nan 8.310 nan 0.000 0.465 120 Q N 4.231 124.081 119.800 0.084 0.000 2.834 120 Q HA 0.319 4.659 4.340 0.001 0.000 0.271 120 Q C -2.209 173.852 176.000 0.103 0.000 1.196 120 Q CA -1.751 54.130 55.803 0.131 0.000 1.063 120 Q CB 0.404 29.261 28.738 0.199 0.000 1.265 120 Q HN 0.488 nan 8.270 nan 0.000 0.526 121 P HA -0.173 nan 4.420 nan 0.000 0.276 121 P C 0.023 177.350 177.300 0.045 0.000 1.300 121 P CA 0.414 63.531 63.100 0.030 0.000 0.909 121 P CB 0.700 32.400 31.700 0.001 0.000 1.036 122 D N -2.391 118.025 120.400 0.027 0.000 2.470 122 D HA 0.045 4.686 4.640 0.001 0.000 0.238 122 D C 0.620 176.929 176.300 0.016 0.000 1.054 122 D CA 0.883 54.901 54.000 0.030 0.000 0.896 122 D CB 0.221 41.036 40.800 0.025 0.000 1.118 122 D HN 0.501 nan 8.370 nan 0.000 0.497 123 T N -3.356 111.202 114.554 0.006 0.000 2.883 123 T HA 0.513 4.863 4.350 0.001 0.000 0.296 123 T C 1.222 175.918 174.700 -0.008 0.000 1.117 123 T CA -0.354 61.745 62.100 -0.001 0.000 1.006 123 T CB 1.908 70.777 68.868 0.002 0.000 1.191 123 T HN -0.108 nan 8.240 nan 0.000 0.508 124 G N 0.007 108.801 108.800 -0.010 0.000 2.422 124 G HA2 -0.087 3.874 3.960 0.001 0.000 0.218 124 G HA3 -0.087 3.874 3.960 0.001 0.000 0.218 124 G C 1.073 175.970 174.900 -0.006 0.000 1.146 124 G CA 0.632 45.725 45.100 -0.011 0.000 0.769 124 G HN 0.879 nan 8.290 nan 0.000 0.547 125 E N -0.123 120.075 120.200 -0.003 0.000 2.153 125 E HA -0.180 4.170 4.350 0.001 0.000 0.194 125 E C 2.358 178.956 176.600 -0.003 0.000 0.988 125 E CA 0.885 57.284 56.400 -0.002 0.000 0.811 125 E CB -0.106 29.594 29.700 -0.000 0.000 0.746 125 E HN 0.590 nan 8.360 nan 0.000 0.466 126 Q N 0.586 120.384 119.800 -0.004 0.000 2.049 126 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 126 Q C 2.227 178.220 176.000 -0.011 0.000 0.971 126 Q CA 1.169 56.970 55.803 -0.005 0.000 0.833 126 Q CB -0.088 28.650 28.738 -0.000 0.000 0.896 126 Q HN 0.229 nan 8.270 nan 0.000 0.434 127 A N 1.291 124.100 122.820 -0.018 0.000 1.849 127 A HA -0.241 4.080 4.320 0.001 0.000 0.217 127 A C 2.085 179.648 177.584 -0.035 0.000 1.202 127 A CA 1.693 53.709 52.037 -0.034 0.000 0.629 127 A CB -1.168 17.800 19.000 -0.053 0.000 0.834 127 A HN 0.469 nan 8.150 nan 0.000 0.447 128 L N -0.859 120.349 121.223 -0.024 0.000 2.010 128 L HA -0.287 4.053 4.340 0.001 0.000 0.219 128 L C 2.794 179.656 176.870 -0.013 0.000 1.077 128 L CA 1.891 56.724 54.840 -0.012 0.000 0.773 128 L CB -0.854 41.210 42.059 0.009 0.000 0.892 128 L HN 0.406 nan 8.230 nan 0.000 0.436 129 E N 0.213 120.407 120.200 -0.010 0.000 2.058 129 E HA -0.207 4.144 4.350 0.001 0.000 0.194 129 E C 2.233 178.827 176.600 -0.011 0.000 0.997 129 E CA 1.292 57.687 56.400 -0.008 0.000 0.801 129 E CB -0.244 29.453 29.700 -0.005 0.000 0.746 129 E HN 0.503 nan 8.360 nan 0.000 0.450 130 I N 0.840 121.402 120.570 -0.014 0.000 2.069 130 I HA -0.328 3.842 4.170 0.001 0.000 0.237 130 I C 2.491 178.595 176.117 -0.022 0.000 1.053 130 I CA 1.373 62.664 61.300 -0.015 0.000 1.311 130 I CB -0.564 37.425 38.000 -0.017 0.000 1.030 130 I HN 0.036 nan 8.210 nan 0.000 0.398 131 A N -0.022 122.776 122.820 -0.036 0.000 1.948 131 A HA -0.306 4.014 4.320 0.001 0.000 0.220 131 A C 2.059 179.627 177.584 -0.026 0.000 1.177 131 A CA 2.299 54.307 52.037 -0.048 0.000 0.636 131 A CB -0.666 18.284 19.000 -0.084 0.000 0.815 131 A HN 0.474 nan 8.150 nan 0.000 0.449 132 D N -0.233 120.158 120.400 -0.015 0.000 2.149 132 D HA -0.115 4.525 4.640 0.001 0.000 0.201 132 D C 2.204 178.501 176.300 -0.004 0.000 0.972 132 D CA 1.742 55.738 54.000 -0.006 0.000 0.835 132 D CB -0.160 40.637 40.800 -0.005 0.000 0.966 132 D HN 0.684 nan 8.370 nan 0.000 0.476 133 M N -0.993 118.604 119.600 -0.005 0.000 2.287 133 M HA 0.017 4.498 4.480 0.001 0.000 0.266 133 M C 2.110 178.408 176.300 -0.003 0.000 1.079 133 M CA 0.662 55.961 55.300 -0.002 0.000 1.146 133 M CB -0.365 32.234 32.600 -0.002 0.000 1.374 133 M HN -0.116 nan 8.290 nan 0.000 0.435 134 L N 1.168 122.387 121.223 -0.006 0.000 2.131 134 L HA -0.035 4.306 4.340 0.001 0.000 0.210 134 L C 2.327 179.194 176.870 -0.004 0.000 1.092 134 L CA 1.186 56.023 54.840 -0.005 0.000 0.759 134 L CB -0.420 41.633 42.059 -0.010 0.000 0.903 134 L HN 0.314 nan 8.230 nan 0.000 0.435 135 V N -0.866 119.045 119.914 -0.005 0.000 2.951 135 V HA -0.093 4.028 4.120 0.001 0.000 0.255 135 V C 2.411 178.508 176.094 0.004 0.000 1.088 135 V CA 0.939 63.239 62.300 -0.001 0.000 1.109 135 V CB -0.450 31.374 31.823 0.000 0.000 0.724 135 V HN 0.493 nan 8.190 nan 0.000 0.471 136 R N 0.550 121.052 120.500 0.003 0.000 2.276 136 R HA -0.007 4.334 4.340 0.001 0.000 0.203 136 R C 2.200 178.503 176.300 0.005 0.000 1.017 136 R CA 1.154 57.257 56.100 0.005 0.000 1.010 136 R CB -0.258 30.045 30.300 0.004 0.000 0.900 136 R HN 0.695 nan 8.270 nan 0.000 0.469 137 S N -0.191 115.512 115.700 0.004 0.000 2.593 137 S HA 0.024 4.494 4.470 0.001 0.000 0.217 137 S C 1.469 176.072 174.600 0.005 0.000 0.966 137 S CA 0.330 58.532 58.200 0.004 0.000 0.914 137 S CB 0.204 63.406 63.200 0.003 0.000 0.776 137 S HN 0.412 nan 8.310 nan 0.000 0.523 138 G N 0.940 109.744 108.800 0.006 0.000 2.439 138 G HA2 -0.230 3.731 3.960 0.001 0.000 0.305 138 G HA3 -0.230 3.731 3.960 0.001 0.000 0.305 138 G C 0.774 175.678 174.900 0.006 0.000 0.966 138 G CA 0.478 45.583 45.100 0.007 0.000 0.890 138 G HN 1.185 nan 8.290 nan 0.000 0.513 139 A N -1.179 121.644 122.820 0.005 0.000 2.140 139 A HA 0.605 4.926 4.320 0.001 0.000 0.209 139 A C 1.332 178.919 177.584 0.005 0.000 1.181 139 A CA 0.271 52.310 52.037 0.004 0.000 0.824 139 A CB 0.259 19.262 19.000 0.004 0.000 0.879 139 A HN 0.385 nan 8.150 nan 0.000 0.480 140 L N 0.271 121.498 121.223 0.005 0.000 2.466 140 L HA 0.251 4.592 4.340 0.001 0.000 0.257 140 L C 0.291 177.166 176.870 0.008 0.000 1.189 140 L CA 0.669 55.513 54.840 0.006 0.000 0.813 140 L CB 0.774 42.836 42.059 0.005 0.000 1.118 140 L HN 0.296 nan 8.230 nan 0.000 0.471 141 D N -0.019 120.387 120.400 0.009 0.000 2.932 141 D HA 0.186 4.827 4.640 0.001 0.000 0.294 141 D C -0.343 175.965 176.300 0.013 0.000 1.119 141 D CA 0.195 54.202 54.000 0.011 0.000 0.980 141 D CB 0.710 41.515 40.800 0.009 0.000 1.361 141 D HN 0.241 nan 8.370 nan 0.000 0.466 142 I N 1.177 121.756 120.570 0.014 0.000 2.436 142 I HA 0.448 4.619 4.170 0.001 0.000 0.289 142 I C -1.645 174.480 176.117 0.013 0.000 1.010 142 I CA -0.941 60.370 61.300 0.017 0.000 1.098 142 I CB 1.497 39.511 38.000 0.024 0.000 1.266 142 I HN -0.063 nan 8.210 nan 0.000 0.434 143 I N 7.710 128.275 120.570 -0.009 0.000 2.474 143 I HA 0.669 4.839 4.170 0.001 0.000 0.294 143 I C -1.666 174.394 176.117 -0.095 0.000 1.005 143 I CA -0.777 60.499 61.300 -0.040 0.000 1.113 143 I CB 1.782 39.747 38.000 -0.059 0.000 1.289 143 I HN 0.438 nan 8.210 nan 0.000 0.436 144 V N 8.603 128.438 119.914 -0.131 0.000 2.532 144 V HA 0.456 4.576 4.120 0.001 0.000 0.294 144 V C -0.753 175.063 176.094 -0.464 0.000 1.036 144 V CA -0.382 61.773 62.300 -0.242 0.000 0.876 144 V CB 1.626 33.407 31.823 -0.070 0.000 1.012 144 V HN 0.610 nan 8.190 nan 0.000 0.432 145 I N 5.930 126.152 120.570 -0.579 0.000 2.496 145 I HA 0.360 4.530 4.170 0.001 0.000 0.285 145 I C 0.165 175.987 176.117 -0.492 0.000 1.080 145 I CA 0.505 61.456 61.300 -0.581 0.000 1.404 145 I CB 0.881 38.435 38.000 -0.742 0.000 1.403 145 I HN 0.588 nan 8.210 nan 0.000 0.539 146 D N 5.174 125.279 120.400 -0.492 0.000 2.460 146 D HA 0.410 5.051 4.640 0.001 0.000 0.232 146 D C -0.851 175.341 176.300 -0.180 0.000 1.079 146 D CA -0.050 53.739 54.000 -0.352 0.000 0.864 146 D CB 0.554 41.065 40.800 -0.481 0.000 1.048 146 D HN 0.432 nan 8.370 nan 0.000 0.523 147 S N 1.947 117.595 115.700 -0.087 0.000 3.893 147 S HA -0.104 4.367 4.470 0.001 0.000 0.715 147 S C 1.220 175.815 174.600 -0.009 0.000 0.531 147 S CA 0.026 58.206 58.200 -0.032 0.000 1.402 147 S CB -1.054 62.116 63.200 -0.049 0.000 0.776 147 S HN 0.317 nan 8.310 nan 0.000 0.969 148 V N 2.050 121.995 119.914 0.052 0.000 2.278 148 V HA -0.345 3.776 4.120 0.001 0.000 0.251 148 V C 2.580 178.694 176.094 0.032 0.000 1.062 148 V CA 2.809 65.160 62.300 0.085 0.000 1.038 148 V CB -0.731 31.159 31.823 0.112 0.000 0.646 148 V HN 1.073 nan 8.190 nan 0.000 0.447 149 A N -0.805 122.026 122.820 0.018 0.000 2.209 149 A HA 0.266 4.587 4.320 0.001 0.000 0.212 149 A C 1.845 179.422 177.584 -0.011 0.000 1.158 149 A CA 1.164 53.203 52.037 0.003 0.000 0.742 149 A CB -0.382 18.621 19.000 0.005 0.000 0.790 149 A HN 0.625 nan 8.150 nan 0.000 0.472 150 A N -0.883 121.923 122.820 -0.023 0.000 2.577 150 A HA 0.545 4.865 4.320 0.001 0.000 0.280 150 A C 0.096 177.652 177.584 -0.047 0.000 1.331 150 A CA -0.197 51.812 52.037 -0.046 0.000 0.935 150 A CB -0.234 18.722 19.000 -0.074 0.000 1.082 150 A HN 0.208 nan 8.150 nan 0.000 0.525 151 L N 1.352 122.560 121.223 -0.025 0.000 2.828 151 L HA 0.198 4.539 4.340 0.001 0.000 0.233 151 L C 0.404 177.266 176.870 -0.013 0.000 1.250 151 L CA -0.343 54.486 54.840 -0.019 0.000 1.125 151 L CB 0.415 42.475 42.059 0.000 0.000 1.432 151 L HN 0.305 nan 8.230 nan 0.000 0.444 152 V N 0.259 120.162 119.914 -0.018 0.000 2.572 152 V HA 0.459 4.580 4.120 0.001 0.000 0.291 152 V C -2.186 173.904 176.094 -0.007 0.000 1.039 152 V CA -1.283 61.011 62.300 -0.011 0.000 1.055 152 V CB 0.379 32.196 31.823 -0.011 0.000 0.969 152 V HN 0.311 nan 8.190 nan 0.000 0.482 153 P HA 0.327 nan 4.420 nan 0.000 0.274 153 P C 0.787 178.087 177.300 0.000 0.000 1.256 153 P CA -0.532 62.568 63.100 -0.001 0.000 0.795 153 P CB 0.508 32.209 31.700 0.000 0.000 1.038 154 R N 0.780 121.281 120.500 0.001 0.000 2.096 154 R HA -0.188 4.152 4.340 0.001 0.000 0.240 154 R C 1.923 178.225 176.300 0.003 0.000 1.139 154 R CA 2.216 58.317 56.100 0.003 0.000 0.952 154 R CB -1.349 28.953 30.300 0.003 0.000 0.854 154 R HN 0.556 nan 8.270 nan 0.000 0.436 155 A N 1.154 123.975 122.820 0.002 0.000 1.837 155 A HA -0.281 4.039 4.320 0.001 0.000 0.216 155 A C 2.081 179.667 177.584 0.003 0.000 1.210 155 A CA 1.981 54.020 52.037 0.003 0.000 0.632 155 A CB -0.890 18.112 19.000 0.002 0.000 0.843 155 A HN 0.522 nan 8.150 nan 0.000 0.448 156 E N -0.512 119.689 120.200 0.002 0.000 2.147 156 E HA -0.228 4.122 4.350 0.001 0.000 0.199 156 E C 1.826 178.427 176.600 0.002 0.000 1.005 156 E CA 1.506 57.907 56.400 0.002 0.000 0.810 156 E CB -0.260 29.440 29.700 0.000 0.000 0.736 156 E HN 0.653 nan 8.360 nan 0.000 0.460 157 I N 0.037 120.609 120.570 0.003 0.000 2.676 157 I HA -0.090 4.081 4.170 0.001 0.000 0.259 157 I C 0.972 177.092 176.117 0.005 0.000 1.194 157 I CA 0.536 61.839 61.300 0.004 0.000 1.473 157 I CB 0.198 38.201 38.000 0.005 0.000 1.096 157 I HN 0.126 nan 8.210 nan 0.000 0.443 168 L N -0.251 120.974 121.223 0.003 0.000 2.034 168 L HA 0.042 4.383 4.340 0.001 0.000 0.203 168 L C 2.952 179.824 176.870 0.004 0.000 1.074 168 L CA 1.322 56.164 54.840 0.003 0.000 0.748 168 L CB -0.609 41.451 42.059 0.002 0.000 0.905 168 L HN 0.190 nan 8.230 nan 0.000 0.439 169 Q N 0.614 120.415 119.800 0.002 0.000 1.967 169 Q HA -0.165 4.175 4.340 0.001 0.000 0.210 169 Q C 1.058 177.060 176.000 0.003 0.000 1.005 169 Q CA 1.441 57.245 55.803 0.001 0.000 0.862 169 Q CB -0.456 28.281 28.738 -0.002 0.000 0.939 169 Q HN 0.530 nan 8.270 nan 0.000 0.417 170 A N 1.209 124.030 122.820 0.002 0.000 2.522 170 A HA 0.159 4.479 4.320 0.001 0.000 0.256 170 A C 0.813 178.406 177.584 0.014 0.000 1.086 170 A CA 0.591 52.633 52.037 0.008 0.000 0.763 170 A CB 0.310 19.315 19.000 0.008 0.000 1.024 170 A HN 0.541 nan 8.150 nan 0.000 0.502 171 R N 0.782 121.294 120.500 0.020 0.000 1.166 171 R HA -0.198 4.142 4.340 0.001 0.000 0.010 171 R C 1.338 177.646 176.300 0.012 0.000 0.961 171 R CA 1.469 57.581 56.100 0.020 0.000 1.989 171 R CB -1.700 28.609 30.300 0.015 0.000 0.116 171 R HN 1.357 nan 8.270 nan 0.000 0.733 172 L N 2.586 123.813 121.223 0.007 0.000 2.011 172 L HA -0.156 4.184 4.340 0.001 0.000 0.225 172 L C 2.532 179.400 176.870 -0.004 0.000 1.084 172 L CA 3.644 58.486 54.840 0.003 0.000 0.791 172 L CB -0.854 41.207 42.059 0.003 0.000 0.898 172 L HN 0.546 nan 8.230 nan 0.000 0.440 173 M N -0.329 119.268 119.600 -0.004 0.000 2.067 173 M HA -0.163 4.317 4.480 0.001 0.000 0.260 173 M C 2.409 178.674 176.300 -0.058 0.000 1.069 173 M CA 2.021 57.307 55.300 -0.024 0.000 1.117 173 M CB -1.278 31.308 32.600 -0.025 0.000 1.334 173 M HN 0.514 nan 8.290 nan 0.000 0.407 174 S N 0.529 116.225 115.700 -0.007 0.000 2.369 174 S HA -0.215 4.255 4.470 0.001 0.000 0.225 174 S C 1.795 176.372 174.600 -0.039 0.000 1.043 174 S CA 1.244 59.468 58.200 0.041 0.000 1.074 174 S CB -0.508 62.757 63.200 0.110 0.000 0.962 174 S HN 0.427 nan 8.310 nan 0.000 0.433 175 Q N 1.231 121.024 119.800 -0.012 0.000 1.991 175 Q HA -0.270 4.071 4.340 0.001 0.000 0.213 175 Q C 2.574 178.537 176.000 -0.062 0.000 1.022 175 Q CA 2.095 57.888 55.803 -0.018 0.000 0.877 175 Q CB -1.169 27.565 28.738 -0.007 0.000 0.970 175 Q HN 0.622 nan 8.270 nan 0.000 0.414 176 A N 1.027 123.803 122.820 -0.072 0.000 1.877 176 A HA -0.160 4.161 4.320 0.001 0.000 0.216 176 A C 2.210 179.690 177.584 -0.175 0.000 1.186 176 A CA 1.248 53.237 52.037 -0.080 0.000 0.620 176 A CB -0.625 18.354 19.000 -0.036 0.000 0.822 176 A HN 0.290 nan 8.150 nan 0.000 0.443 177 L N -0.044 120.987 121.223 -0.319 0.000 1.978 177 L HA -0.245 4.096 4.340 0.001 0.000 0.218 177 L C 2.657 179.037 176.870 -0.817 0.000 1.075 177 L CA 2.591 57.016 54.840 -0.693 0.000 0.767 177 L CB -1.240 40.138 42.059 -1.135 0.000 0.890 177 L HN 0.610 nan 8.230 nan 0.000 0.434 178 R N 0.034 120.144 120.500 -0.651 0.000 2.096 178 R HA -0.229 4.112 4.340 0.001 0.000 0.235 178 R C 2.346 178.619 176.300 -0.045 0.000 1.127 178 R CA 2.000 58.033 56.100 -0.111 0.000 0.968 178 R CB -0.074 30.314 30.300 0.147 0.000 0.861 178 R HN 0.331 nan 8.270 nan 0.000 0.440 179 K N 0.338 120.694 120.400 -0.074 0.000 1.984 179 K HA -0.143 4.178 4.320 0.001 0.000 0.209 179 K C 2.161 178.744 176.600 -0.028 0.000 1.046 179 K CA 1.735 58.004 56.287 -0.030 0.000 0.934 179 K CB -0.223 32.261 32.500 -0.027 0.000 0.717 179 K HN 0.166 nan 8.250 nan 0.000 0.438 180 M N 0.690 120.259 119.600 -0.051 0.000 2.296 180 M HA -0.163 4.317 4.480 0.001 0.000 0.265 180 M C 1.928 178.224 176.300 -0.007 0.000 1.064 180 M CA 1.589 56.877 55.300 -0.021 0.000 1.109 180 M CB -0.107 32.489 32.600 -0.006 0.000 1.396 180 M HN 0.314 nan 8.290 nan 0.000 0.430 181 T N 0.052 114.584 114.554 -0.036 0.000 2.652 181 T HA -0.111 4.240 4.350 0.001 0.000 0.267 181 T C 1.546 176.278 174.700 0.053 0.000 1.039 181 T CA 1.892 64.006 62.100 0.025 0.000 1.153 181 T CB -0.708 68.211 68.868 0.085 0.000 0.863 181 T HN 0.677 nan 8.240 nan 0.000 0.428 182 G N 0.974 109.803 108.800 0.048 0.000 2.679 182 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 182 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 182 G C 1.886 176.809 174.900 0.037 0.000 1.267 182 G CA 1.532 46.660 45.100 0.048 0.000 0.799 182 G HN 0.670 nan 8.290 nan 0.000 0.606 183 A N 0.508 123.344 122.820 0.027 0.000 1.884 183 A HA -0.113 4.207 4.320 0.001 0.000 0.219 183 A C 2.525 180.125 177.584 0.027 0.000 1.197 183 A CA 1.909 53.960 52.037 0.023 0.000 0.637 183 A CB -0.755 18.255 19.000 0.017 0.000 0.827 183 A HN 0.415 nan 8.150 nan 0.000 0.450 184 L N -0.731 120.511 121.223 0.032 0.000 2.103 184 L HA -0.356 3.984 4.340 0.001 0.000 0.215 184 L C 2.998 179.891 176.870 0.038 0.000 1.080 184 L CA 1.991 56.853 54.840 0.038 0.000 0.764 184 L CB -0.890 41.200 42.059 0.052 0.000 0.890 184 L HN 0.748 nan 8.230 nan 0.000 0.435 185 N N -0.466 118.259 118.700 0.041 0.000 2.270 185 N HA -0.162 4.578 4.740 0.001 0.000 0.181 185 N C 1.560 177.089 175.510 0.031 0.000 1.016 185 N CA 1.583 54.657 53.050 0.040 0.000 0.870 185 N CB -0.826 37.688 38.487 0.046 0.000 0.979 185 N HN 0.577 nan 8.380 nan 0.000 0.431 186 N N -0.169 118.548 118.700 0.028 0.000 2.333 186 N HA -0.091 4.650 4.740 0.001 0.000 0.178 186 N C 1.907 177.428 175.510 0.019 0.000 1.018 186 N CA 1.327 54.391 53.050 0.022 0.000 0.882 186 N CB 0.093 38.592 38.487 0.020 0.000 0.984 186 N HN 0.609 nan 8.380 nan 0.000 0.434 187 S N -0.442 115.270 115.700 0.020 0.000 2.458 187 S HA 0.188 4.658 4.470 0.001 0.000 0.223 187 S C 1.555 176.165 174.600 0.017 0.000 1.019 187 S CA 0.619 58.829 58.200 0.017 0.000 0.937 187 S CB 0.386 63.595 63.200 0.015 0.000 0.788 187 S HN 0.362 nan 8.310 nan 0.000 0.511 188 G N 0.650 109.463 108.800 0.021 0.000 2.132 188 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 188 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 188 G C 0.028 174.941 174.900 0.021 0.000 0.989 188 G CA 0.151 45.263 45.100 0.021 0.000 0.676 188 G HN 0.627 nan 8.290 nan 0.000 0.522 189 T N 1.023 115.591 114.554 0.023 0.000 2.799 189 T HA 0.570 4.920 4.350 0.001 0.000 0.286 189 T C 0.403 175.122 174.700 0.032 0.000 0.973 189 T CA 0.636 62.749 62.100 0.022 0.000 1.035 189 T CB 1.803 70.681 68.868 0.017 0.000 0.932 189 T HN 0.528 nan 8.240 nan 0.000 0.469 190 T N 1.713 116.286 114.554 0.032 0.000 2.829 190 T HA 0.683 5.034 4.350 0.001 0.000 0.282 190 T C -0.371 174.354 174.700 0.043 0.000 0.990 190 T CA -0.678 61.449 62.100 0.045 0.000 1.028 190 T CB 0.557 69.450 68.868 0.041 0.000 0.951 190 T HN 0.711 nan 8.240 nan 0.000 0.460 191 A N 4.949 127.813 122.820 0.073 0.000 2.355 191 A HA 0.836 5.157 4.320 0.001 0.000 0.324 191 A C -0.588 177.058 177.584 0.103 0.000 1.117 191 A CA -0.885 51.188 52.037 0.059 0.000 0.785 191 A CB 0.833 19.903 19.000 0.116 0.000 1.254 191 A HN 0.886 nan 8.150 nan 0.000 0.453 192 I N 0.574 121.132 120.570 -0.019 0.000 2.569 192 I HA 0.480 4.650 4.170 0.001 0.000 0.296 192 I C -1.497 174.527 176.117 -0.154 0.000 1.028 192 I CA -0.301 61.015 61.300 0.027 0.000 1.082 192 I CB 1.973 39.978 38.000 0.008 0.000 1.264 192 I HN 0.546 nan 8.210 nan 0.000 0.429 193 F N 5.645 125.592 119.950 -0.004 0.000 2.553 193 F HA 0.445 4.972 4.527 -0.000 0.000 0.335 193 F C -0.138 175.666 175.800 0.006 0.000 1.148 193 F CA -0.545 57.446 58.000 -0.016 0.000 0.963 193 F CB 1.359 40.354 39.000 -0.008 0.000 1.217 193 F HN 0.141 nan 8.300 nan 0.000 0.441 194 I N 3.249 123.879 120.570 0.100 0.000 2.638 194 I HA 0.271 4.442 4.170 0.001 0.000 0.286 194 I C 0.176 176.371 176.117 0.129 0.000 1.088 194 I CA 0.070 61.431 61.300 0.101 0.000 1.397 194 I CB 0.650 38.676 38.000 0.043 0.000 1.414 194 I HN 0.593 nan 8.210 nan 0.000 0.566 195 N N 2.045 120.828 118.700 0.139 0.000 3.243 195 N HA 0.568 5.309 4.740 0.001 0.000 0.280 195 N C -1.293 174.292 175.510 0.126 0.000 1.545 195 N CA -0.558 52.565 53.050 0.122 0.000 0.854 195 N CB 1.148 39.708 38.487 0.123 0.000 1.612 195 N HN 0.473 nan 8.380 nan 0.000 0.577 213 G N 1.125 109.901 108.800 -0.041 0.000 2.683 213 G HA2 0.414 4.375 3.960 0.001 0.000 0.213 213 G HA3 0.414 4.375 3.960 0.001 0.000 0.213 213 G C 1.268 176.136 174.900 -0.053 0.000 1.142 213 G CA 0.933 46.012 45.100 -0.035 0.000 0.793 213 G HN 1.125 nan 8.290 nan 0.000 0.534 214 G N 1.426 110.175 108.800 -0.085 0.000 2.684 214 G HA2 -0.472 3.488 3.960 0.001 0.000 0.342 214 G HA3 -0.472 3.488 3.960 0.001 0.000 0.342 214 G C 1.254 176.078 174.900 -0.127 0.000 1.316 214 G CA 1.353 46.379 45.100 -0.124 0.000 0.994 214 G HN 0.553 nan 8.290 nan 0.000 0.541 215 K N -0.211 120.125 120.400 -0.106 0.000 2.342 215 K HA -0.364 3.956 4.320 0.001 0.000 0.205 215 K C 2.759 179.342 176.600 -0.029 0.000 0.693 215 K CA 3.268 59.519 56.287 -0.060 0.000 0.967 215 K CB -1.355 31.175 32.500 0.051 0.000 0.535 215 K HN 1.447 nan 8.250 nan 0.000 0.902 216 A N 1.134 124.004 122.820 0.084 0.000 1.997 216 A HA -0.322 3.999 4.320 0.001 0.000 0.237 216 A C 2.100 179.786 177.584 0.169 0.000 1.807 216 A CA 2.644 54.808 52.037 0.213 0.000 0.863 216 A CB -1.296 17.788 19.000 0.140 0.000 0.821 216 A HN 0.424 nan 8.150 nan 0.000 0.500 217 L N 0.200 121.411 121.223 -0.020 0.000 1.991 217 L HA -0.285 4.056 4.340 0.001 0.000 0.221 217 L C 2.493 179.280 176.870 -0.139 0.000 1.079 217 L CA 3.000 57.756 54.840 -0.139 0.000 0.778 217 L CB -0.901 41.003 42.059 -0.259 0.000 0.893 217 L HN 0.673 nan 8.230 nan 0.000 0.437 218 K N -1.840 118.406 120.400 -0.258 0.000 2.148 218 K HA -0.285 4.036 4.320 0.001 0.000 0.213 218 K C 1.977 178.288 176.600 -0.482 0.000 1.050 218 K CA 2.464 58.477 56.287 -0.457 0.000 0.932 218 K CB -0.282 31.773 32.500 -0.741 0.000 0.717 218 K HN 0.332 nan 8.250 nan 0.000 0.462 219 F N -1.393 118.509 119.950 -0.079 0.000 2.437 219 F HA 0.087 4.615 4.527 0.001 0.000 0.288 219 F C 1.972 177.687 175.800 -0.141 0.000 1.085 219 F CA 0.210 58.129 58.000 -0.135 0.000 1.430 219 F CB -0.701 38.169 39.000 -0.216 0.000 1.120 219 F HN -0.041 nan 8.300 nan 0.000 0.556 220 Y N 0.830 121.173 120.300 0.073 0.000 2.145 220 Y HA 0.080 4.630 4.550 -0.000 0.000 0.286 220 Y C 1.817 177.707 175.900 -0.017 0.000 1.145 220 Y CA 0.305 58.411 58.100 0.010 0.000 1.148 220 Y CB -1.056 37.373 38.460 -0.052 0.000 0.981 220 Y HN -0.103 nan 8.280 nan 0.000 0.507 221 A N -0.043 122.836 122.820 0.098 0.000 2.567 221 A HA 0.077 4.397 4.320 0.001 0.000 0.240 221 A C 1.191 178.802 177.584 0.045 0.000 1.053 221 A CA 0.684 52.744 52.037 0.039 0.000 0.755 221 A CB -0.061 18.928 19.000 -0.017 0.000 0.978 221 A HN 0.366 nan 8.150 nan 0.000 0.507 222 S N 0.487 116.218 115.700 0.051 0.000 2.556 222 S HA 0.315 4.786 4.470 0.001 0.000 0.216 222 S C -0.050 174.563 174.600 0.021 0.000 0.970 222 S CA 0.201 58.425 58.200 0.039 0.000 0.912 222 S CB -0.020 63.209 63.200 0.047 0.000 0.790 222 S HN 0.627 nan 8.310 nan 0.000 0.504 223 V N 1.704 121.633 119.914 0.025 0.000 2.775 223 V HA 0.371 4.491 4.120 0.001 0.000 0.295 223 V C -1.055 175.061 176.094 0.038 0.000 1.226 223 V CA -0.761 61.549 62.300 0.017 0.000 0.934 223 V CB 2.061 33.898 31.823 0.023 0.000 1.056 223 V HN 0.121 nan 8.190 nan 0.000 0.436 224 R N 3.946 124.468 120.500 0.036 0.000 2.480 224 R HA 0.775 5.116 4.340 0.001 0.000 0.306 224 R C -1.522 174.827 176.300 0.081 0.000 0.958 224 R CA -0.715 55.444 56.100 0.099 0.000 0.861 224 R CB 2.033 32.417 30.300 0.140 0.000 1.171 224 R HN 0.481 nan 8.270 nan 0.000 0.445 225 L N 2.041 123.296 121.223 0.053 0.000 2.309 225 L HA 0.317 4.657 4.340 0.001 0.000 0.282 225 L C -0.262 176.430 176.870 -0.296 0.000 1.036 225 L CA -0.271 54.539 54.840 -0.051 0.000 0.806 225 L CB 1.327 43.374 42.059 -0.021 0.000 1.220 225 L HN 0.457 nan 8.230 nan 0.000 0.429 226 D N 2.467 122.644 120.400 -0.372 0.000 2.427 226 D HA 0.392 5.032 4.640 0.001 0.000 0.226 226 D C -1.129 174.950 176.300 -0.369 0.000 1.076 226 D CA -0.221 53.334 54.000 -0.741 0.000 0.849 226 D CB 1.146 41.678 40.800 -0.447 0.000 1.052 226 D HN 0.140 nan 8.370 nan 0.000 0.515 227 V N 5.332 125.040 119.914 -0.343 0.000 2.435 227 V HA 0.597 4.718 4.120 0.001 0.000 0.290 227 V C 0.363 176.385 176.094 -0.120 0.000 1.030 227 V CA -0.659 61.545 62.300 -0.159 0.000 0.881 227 V CB 1.465 33.245 31.823 -0.071 0.000 0.983 227 V HN 0.422 nan 8.190 nan 0.000 0.445 228 R N 3.237 123.676 120.500 -0.103 0.000 2.604 228 R HA 0.491 4.832 4.340 0.001 0.000 0.281 228 R C -0.781 175.465 176.300 -0.090 0.000 1.020 228 R CA -0.935 55.119 56.100 -0.077 0.000 0.899 228 R CB 2.700 32.963 30.300 -0.061 0.000 1.205 228 R HN 0.563 nan 8.270 nan 0.000 0.450 229 R N 2.861 123.324 120.500 -0.062 0.000 2.242 229 R HA 0.130 4.471 4.340 0.001 0.000 0.334 229 R C 1.124 177.390 176.300 -0.056 0.000 1.071 229 R CA 0.064 56.125 56.100 -0.065 0.000 0.922 229 R CB 0.553 30.834 30.300 -0.033 0.000 1.023 229 R HN 0.644 nan 8.270 nan 0.000 0.458 230 I N 1.637 122.161 120.570 -0.077 0.000 2.270 230 I HA 0.009 4.180 4.170 0.001 0.000 0.239 230 I C 0.130 176.224 176.117 -0.039 0.000 1.080 230 I CA 0.957 62.222 61.300 -0.058 0.000 1.383 230 I CB 0.408 38.364 38.000 -0.073 0.000 1.097 230 I HN 0.418 nan 8.210 nan 0.000 0.420 231 E N 0.678 120.851 120.200 -0.045 0.000 2.266 231 E HA 0.302 4.653 4.350 0.001 0.000 0.268 231 E C -1.223 175.366 176.600 -0.018 0.000 0.879 231 E CA -0.755 55.630 56.400 -0.025 0.000 0.762 231 E CB 1.688 31.374 29.700 -0.022 0.000 1.199 231 E HN 0.150 nan 8.360 nan 0.000 0.422 232 T N 5.022 119.581 114.554 0.008 0.000 2.863 232 T HA 0.181 4.532 4.350 0.001 0.000 0.299 232 T C 0.227 174.949 174.700 0.035 0.000 0.973 232 T CA -0.669 61.452 62.100 0.035 0.000 0.994 232 T CB -0.114 68.793 68.868 0.066 0.000 0.961 232 T HN 0.349 nan 8.240 nan 0.000 0.552 233 L N 3.845 125.075 121.223 0.012 0.000 2.737 233 L HA -0.025 4.315 4.340 0.001 0.000 0.279 233 L C 0.829 177.731 176.870 0.053 0.000 1.200 233 L CA 1.054 55.903 54.840 0.016 0.000 0.952 233 L CB -0.445 41.606 42.059 -0.013 0.000 1.240 233 L HN 0.604 nan 8.230 nan 0.000 0.486 234 K N 2.910 123.334 120.400 0.040 0.000 2.316 234 K HA 0.176 4.497 4.320 0.001 0.000 0.289 234 K C 0.761 177.387 176.600 0.043 0.000 1.070 234 K CA 0.364 56.677 56.287 0.044 0.000 0.928 234 K CB 0.593 33.111 32.500 0.030 0.000 1.039 234 K HN 0.679 nan 8.250 nan 0.000 0.480 235 D N 2.873 123.305 120.400 0.054 0.000 2.342 235 D HA 0.138 4.779 4.640 0.001 0.000 0.221 235 D C 1.228 177.548 176.300 0.033 0.000 1.101 235 D CA 0.443 54.472 54.000 0.048 0.000 0.837 235 D CB -0.236 40.604 40.800 0.068 0.000 0.938 235 D HN 0.740 nan 8.370 nan 0.000 0.508 236 G N -0.581 108.235 108.800 0.027 0.000 2.990 236 G HA2 -0.369 3.591 3.960 0.001 0.000 0.225 236 G HA3 -0.369 3.591 3.960 0.001 0.000 0.225 236 G C 1.624 176.534 174.900 0.017 0.000 1.304 236 G CA 1.428 46.538 45.100 0.018 0.000 0.816 236 G HN 1.064 nan 8.290 nan 0.000 0.528 237 T N 0.557 115.124 114.554 0.021 0.000 3.407 237 T HA 0.231 4.582 4.350 0.001 0.000 0.204 237 T C 1.772 176.483 174.700 0.019 0.000 0.879 237 T CA 2.832 64.942 62.100 0.017 0.000 2.438 237 T CB -0.182 68.697 68.868 0.019 0.000 1.594 237 T HN 0.630 nan 8.240 nan 0.000 0.353 238 D N -0.085 120.329 120.400 0.023 0.000 2.448 238 D HA 0.484 5.124 4.640 0.001 0.000 0.256 238 D C 0.017 176.349 176.300 0.052 0.000 1.108 238 D CA 0.426 54.440 54.000 0.024 0.000 0.848 238 D CB 0.229 41.029 40.800 0.001 0.000 1.281 238 D HN 0.707 nan 8.370 nan 0.000 0.509 239 A N 0.298 123.170 122.820 0.086 0.000 2.158 239 A HA 0.414 4.734 4.320 0.001 0.000 0.289 239 A C 0.120 177.896 177.584 0.319 0.000 0.995 239 A CA -0.276 51.879 52.037 0.198 0.000 0.915 239 A CB 0.056 19.203 19.000 0.245 0.000 1.002 239 A HN 0.269 nan 8.150 nan 0.000 0.343 240 V N 0.183 120.258 119.914 0.267 0.000 3.174 240 V HA 0.662 4.783 4.120 0.001 0.000 0.254 240 V C 1.163 177.328 176.094 0.118 0.000 1.120 240 V CA 1.509 63.955 62.300 0.242 0.000 1.114 240 V CB -0.340 31.543 31.823 0.100 0.000 0.756 240 V HN 2.296 nan 8.190 nan 0.000 0.467 241 G N 0.275 108.965 108.800 -0.184 0.000 2.593 241 G HA2 0.378 4.338 3.960 0.001 0.000 0.103 241 G HA3 0.378 4.338 3.960 0.001 0.000 0.103 241 G C -1.980 172.638 174.900 -0.470 0.000 1.103 241 G CA -0.261 44.326 45.100 -0.856 0.000 1.109 241 G HN 0.492 nan 8.290 nan 0.000 0.516 242 N N -0.762 117.769 118.700 -0.282 0.000 2.446 242 N HA 0.518 5.258 4.740 0.001 0.000 0.272 242 N C -0.952 174.496 175.510 -0.104 0.000 1.127 242 N CA -0.764 52.202 53.050 -0.140 0.000 0.896 242 N CB 2.410 40.826 38.487 -0.117 0.000 1.658 242 N HN 0.658 nan 8.380 nan 0.000 0.483 243 R N 0.882 121.327 120.500 -0.091 0.000 2.265 243 R HA 0.541 4.881 4.340 0.001 0.000 0.314 243 R C -0.895 175.291 176.300 -0.191 0.000 1.053 243 R CA 0.222 56.248 56.100 -0.122 0.000 0.931 243 R CB 0.440 30.686 30.300 -0.090 0.000 1.024 243 R HN 0.598 nan 8.270 nan 0.000 0.457 244 T N 3.854 118.193 114.554 -0.359 0.000 2.942 244 T HA 0.463 4.813 4.350 0.001 0.000 0.289 244 T C -0.928 173.417 174.700 -0.591 0.000 1.044 244 T CA -0.806 61.021 62.100 -0.455 0.000 1.023 244 T CB 1.342 69.919 68.868 -0.485 0.000 1.123 244 T HN 0.570 nan 8.240 nan 0.000 0.512 245 R N 1.074 121.343 120.500 -0.385 0.000 2.532 245 R HA 0.673 5.014 4.340 0.001 0.000 0.297 245 R C -2.085 174.107 176.300 -0.181 0.000 0.984 245 R CA -0.512 55.423 56.100 -0.275 0.000 0.884 245 R CB 1.219 31.425 30.300 -0.158 0.000 1.182 245 R HN 0.447 nan 8.270 nan 0.000 0.442 246 V N 4.595 124.446 119.914 -0.106 0.000 2.487 246 V HA 0.379 4.500 4.120 0.001 0.000 0.298 246 V C -0.439 175.647 176.094 -0.012 0.000 1.028 246 V CA -0.789 61.489 62.300 -0.035 0.000 0.860 246 V CB 1.728 33.591 31.823 0.068 0.000 0.991 246 V HN 0.677 nan 8.190 nan 0.000 0.427 247 K N 3.252 123.634 120.400 -0.030 0.000 2.265 247 K HA 0.519 4.839 4.320 0.001 0.000 0.267 247 K C -0.569 176.036 176.600 0.008 0.000 0.994 247 K CA -0.500 55.795 56.287 0.012 0.000 0.860 247 K CB 1.903 34.421 32.500 0.031 0.000 1.099 247 K HN 0.499 nan 8.250 nan 0.000 0.448 248 V N 7.837 127.762 119.914 0.018 0.000 2.008 248 V HA -0.020 4.100 4.120 0.001 0.000 0.262 248 V C 1.287 177.323 176.094 -0.096 0.000 1.580 248 V CA 0.036 62.323 62.300 -0.022 0.000 1.515 248 V CB -0.174 31.634 31.823 -0.026 0.000 1.474 248 V HN 0.729 nan 8.190 nan 0.000 0.504 249 V N 1.959 121.852 119.914 -0.034 0.000 2.363 249 V HA -0.138 3.982 4.120 0.001 0.000 0.254 249 V C 1.080 176.971 176.094 -0.339 0.000 1.074 249 V CA 1.833 64.079 62.300 -0.089 0.000 1.069 249 V CB -0.687 31.206 31.823 0.117 0.000 0.659 249 V HN 0.700 nan 8.190 nan 0.000 0.455 250 K N 1.005 121.291 120.400 -0.189 0.000 2.578 250 K HA 0.414 4.734 4.320 0.001 0.000 0.250 250 K C -1.297 175.223 176.600 -0.133 0.000 0.955 250 K CA -0.509 55.662 56.287 -0.193 0.000 0.825 250 K CB 1.110 33.556 32.500 -0.091 0.000 1.151 250 K HN 0.336 nan 8.250 nan 0.000 0.432 251 N N 4.294 122.901 118.700 -0.154 0.000 2.607 251 N HA 0.155 4.896 4.740 0.001 0.000 0.271 251 N C -0.610 174.867 175.510 -0.056 0.000 1.142 251 N CA -0.387 52.613 53.050 -0.083 0.000 0.810 251 N CB 1.161 39.599 38.487 -0.083 0.000 1.306 251 N HN 0.503 nan 8.380 nan 0.000 0.536 252 K N 1.679 122.065 120.400 -0.024 0.000 2.522 252 K HA 0.133 4.454 4.320 0.001 0.000 0.194 252 K C 0.706 177.311 176.600 0.008 0.000 1.026 252 K CA 0.173 56.458 56.287 -0.003 0.000 1.119 252 K CB 0.413 32.920 32.500 0.012 0.000 0.856 252 K HN 0.283 nan 8.250 nan 0.000 0.513 253 V N -0.478 119.438 119.914 0.003 0.000 3.166 253 V HA 0.335 4.456 4.120 0.001 0.000 0.332 253 V C -0.333 175.767 176.094 0.009 0.000 1.434 253 V CA 0.767 63.073 62.300 0.011 0.000 1.121 253 V CB 0.271 32.102 31.823 0.014 0.000 1.062 253 V HN 0.424 nan 8.190 nan 0.000 0.489 254 S N 0.938 116.640 115.700 0.004 0.000 2.701 254 S HA 0.539 5.009 4.470 0.001 0.000 0.267 254 S C -3.224 171.377 174.600 0.002 0.000 1.034 254 S CA -0.712 57.493 58.200 0.008 0.000 0.867 254 S CB 0.481 63.687 63.200 0.010 0.000 1.123 254 S HN -0.116 nan 8.310 nan 0.000 0.470 255 P HA 0.276 nan 4.420 nan 0.000 0.261 255 P C -2.384 174.914 177.300 -0.004 0.000 1.203 255 P CA -0.419 62.695 63.100 0.023 0.000 0.767 255 P CB -0.092 31.636 31.700 0.047 0.000 0.785 256 P HA 0.083 nan 4.420 nan 0.000 0.312 256 P C 0.298 177.539 177.300 -0.098 0.000 1.307 256 P CA -0.217 62.748 63.100 -0.226 0.000 0.738 256 P CB 0.162 31.538 31.700 -0.540 0.000 1.422 257 F N -5.151 114.818 119.950 0.031 0.000 3.059 257 F HA -0.255 4.272 4.527 -0.000 0.000 0.290 257 F C 1.012 176.827 175.800 0.025 0.000 0.786 257 F CA 1.080 59.097 58.000 0.027 0.000 1.060 257 F CB -2.425 36.590 39.000 0.025 0.000 1.327 257 F HN 0.195 nan 8.300 nan 0.000 0.409 258 K N 0.585 121.066 120.400 0.136 0.000 2.525 258 K HA 0.625 4.945 4.320 0.001 0.000 0.262 258 K C 0.279 176.928 176.600 0.083 0.000 1.049 258 K CA 0.020 56.367 56.287 0.101 0.000 0.961 258 K CB 0.301 32.843 32.500 0.069 0.000 1.258 258 K HN 0.422 nan 8.250 nan 0.000 0.501 259 Q N -2.080 117.760 119.800 0.065 0.000 2.805 259 Q HA 0.640 4.980 4.340 0.001 0.000 0.257 259 Q C -1.980 174.051 176.000 0.052 0.000 0.977 259 Q CA -1.089 54.745 55.803 0.052 0.000 0.901 259 Q CB 0.887 29.650 28.738 0.041 0.000 1.778 259 Q HN 0.465 nan 8.270 nan 0.000 0.441 260 A N 1.316 124.170 122.820 0.057 0.000 2.449 260 A HA 0.743 5.064 4.320 0.001 0.000 0.302 260 A C -1.377 176.219 177.584 0.020 0.000 1.048 260 A CA -0.631 51.454 52.037 0.080 0.000 0.708 260 A CB 2.075 21.162 19.000 0.145 0.000 1.274 260 A HN 0.638 nan 8.150 nan 0.000 0.410 261 E N 0.718 120.911 120.200 -0.012 0.000 2.171 261 E HA 0.658 5.009 4.350 0.001 0.000 0.271 261 E C -1.428 175.122 176.600 -0.085 0.000 0.916 261 E CA -0.306 55.984 56.400 -0.183 0.000 0.774 261 E CB 1.754 31.380 29.700 -0.123 0.000 1.128 261 E HN 0.564 nan 8.360 nan 0.000 0.403 262 F N -0.577 119.353 119.950 -0.033 0.000 2.715 262 F HA 0.535 5.062 4.527 0.001 0.000 0.318 262 F C -0.976 174.797 175.800 -0.045 0.000 1.141 262 F CA -1.289 56.684 58.000 -0.045 0.000 0.950 262 F CB 1.034 40.001 39.000 -0.056 0.000 1.374 262 F HN 0.071 nan 8.300 nan 0.000 0.477 263 D N 1.246 121.778 120.400 0.219 0.000 2.198 263 D HA 0.580 5.221 4.640 0.001 0.000 0.247 263 D C -0.734 175.665 176.300 0.165 0.000 1.010 263 D CA -0.025 54.035 54.000 0.102 0.000 0.880 263 D CB 2.879 43.694 40.800 0.026 0.000 1.209 263 D HN 0.538 nan 8.370 nan 0.000 0.451 264 I N 2.299 122.915 120.570 0.076 0.000 2.521 264 I HA 0.083 4.254 4.170 0.001 0.000 0.277 264 I C -0.493 175.584 176.117 -0.065 0.000 1.054 264 I CA -0.739 60.603 61.300 0.069 0.000 1.117 264 I CB 1.184 39.266 38.000 0.137 0.000 1.217 264 I HN 0.034 nan 8.210 nan 0.000 0.469 265 L N 5.522 126.724 121.223 -0.034 0.000 2.453 265 L HA 0.152 4.492 4.340 0.001 0.000 0.272 265 L C -0.000 176.868 176.870 -0.002 0.000 1.182 265 L CA -0.067 54.737 54.840 -0.061 0.000 0.858 265 L CB -0.696 41.373 42.059 0.017 0.000 1.120 265 L HN 0.400 nan 8.230 nan 0.000 0.474 266 Y N 1.471 121.836 120.300 0.110 0.000 2.881 266 Y HA 0.149 4.699 4.550 0.000 0.000 0.335 266 Y C 1.615 177.617 175.900 0.170 0.000 1.263 266 Y CA 1.331 59.506 58.100 0.124 0.000 1.572 266 Y CB -0.251 38.246 38.460 0.062 0.000 1.237 266 Y HN 0.889 nan 8.280 nan 0.000 0.568 267 G N 3.297 112.377 108.800 0.465 0.000 2.323 267 G HA2 -0.333 3.627 3.960 0.001 0.000 0.292 267 G HA3 -0.333 3.627 3.960 0.001 0.000 0.292 267 G C 0.395 175.409 174.900 0.189 0.000 1.040 267 G CA 0.844 46.197 45.100 0.422 0.000 0.942 267 G HN 0.779 nan 8.290 nan 0.000 0.506 268 Q N -2.139 117.724 119.800 0.104 0.000 1.842 268 Q HA 0.416 4.757 4.340 0.001 0.000 0.180 268 Q C 1.440 177.413 176.000 -0.045 0.000 0.751 268 Q CA 0.804 56.606 55.803 -0.001 0.000 0.861 268 Q CB 0.504 29.260 28.738 0.030 0.000 1.223 268 Q HN 2.000 nan 8.270 nan 0.000 0.401 269 G N 1.501 110.274 108.800 -0.046 0.000 2.601 269 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 269 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 269 G C -0.220 174.738 174.900 0.096 0.000 1.294 269 G CA -0.217 44.903 45.100 0.034 0.000 0.912 269 G HN 0.237 nan 8.290 nan 0.000 0.574 270 I N 1.162 121.810 120.570 0.130 0.000 2.587 270 I HA 0.252 4.423 4.170 0.001 0.000 0.284 270 I C 1.244 177.288 176.117 -0.121 0.000 1.134 270 I CA 0.544 61.794 61.300 -0.083 0.000 1.410 270 I CB 1.152 38.899 38.000 -0.421 0.000 1.392 270 I HN 0.487 nan 8.210 nan 0.000 0.545 271 S N 6.809 122.473 115.700 -0.061 0.000 2.414 271 S HA 0.085 4.555 4.470 0.001 0.000 0.290 271 S C 1.431 175.971 174.600 -0.100 0.000 1.160 271 S CA -0.447 57.714 58.200 -0.065 0.000 1.069 271 S CB 0.114 63.294 63.200 -0.033 0.000 1.012 271 S HN 0.694 nan 8.310 nan 0.000 0.510 272 R N 3.609 124.034 120.500 -0.125 0.000 2.105 272 R HA -0.137 4.203 4.340 0.001 0.000 0.239 272 R C 1.242 177.480 176.300 -0.104 0.000 1.135 272 R CA 2.063 58.081 56.100 -0.136 0.000 0.967 272 R CB -0.162 30.058 30.300 -0.133 0.000 0.861 272 R HN 0.596 nan 8.270 nan 0.000 0.442 273 E N -0.125 120.023 120.200 -0.086 0.000 2.031 273 E HA -0.070 4.280 4.350 0.001 0.000 0.193 273 E C 1.950 178.500 176.600 -0.083 0.000 0.994 273 E CA 1.416 57.769 56.400 -0.079 0.000 0.800 273 E CB -0.747 28.915 29.700 -0.062 0.000 0.752 273 E HN 0.571 nan 8.360 nan 0.000 0.447 274 G N 0.185 108.943 108.800 -0.069 0.000 2.545 274 G HA2 -0.371 3.589 3.960 0.001 0.000 0.222 274 G HA3 -0.371 3.589 3.960 0.001 0.000 0.222 274 G C 1.808 176.670 174.900 -0.063 0.000 1.126 274 G CA 1.446 46.508 45.100 -0.064 0.000 0.754 274 G HN 0.359 nan 8.290 nan 0.000 0.583 275 S N -0.545 115.120 115.700 -0.058 0.000 2.362 275 S HA 0.022 4.492 4.470 0.001 0.000 0.221 275 S C 2.386 176.941 174.600 -0.076 0.000 1.032 275 S CA 0.510 58.680 58.200 -0.050 0.000 0.973 275 S CB -0.215 62.947 63.200 -0.064 0.000 0.849 275 S HN 0.128 nan 8.310 nan 0.000 0.465 276 L N 1.532 122.698 121.223 -0.095 0.000 2.021 276 L HA -0.168 4.173 4.340 0.001 0.000 0.215 276 L C 2.242 179.047 176.870 -0.109 0.000 1.074 276 L CA 1.733 56.509 54.840 -0.106 0.000 0.760 276 L CB -1.652 40.337 42.059 -0.116 0.000 0.889 276 L HN 0.366 nan 8.230 nan 0.000 0.433 277 I N -0.054 120.435 120.570 -0.135 0.000 2.099 277 I HA -0.316 3.855 4.170 0.001 0.000 0.239 277 I C 2.360 178.417 176.117 -0.100 0.000 1.066 277 I CA 1.538 62.731 61.300 -0.179 0.000 1.324 277 I CB -0.604 37.198 38.000 -0.331 0.000 1.037 277 I HN 0.286 nan 8.210 nan 0.000 0.401 278 D N 0.304 120.660 120.400 -0.073 0.000 2.106 278 D HA -0.194 4.447 4.640 0.001 0.000 0.191 278 D C 2.211 178.521 176.300 0.017 0.000 0.997 278 D CA 1.535 55.528 54.000 -0.012 0.000 0.834 278 D CB -0.190 40.610 40.800 -0.000 0.000 0.956 278 D HN 0.248 nan 8.370 nan 0.000 0.448 279 M N 0.473 120.061 119.600 -0.020 0.000 2.175 279 M HA -0.002 4.478 4.480 0.001 0.000 0.264 279 M C 2.498 178.800 176.300 0.004 0.000 1.063 279 M CA 0.839 56.111 55.300 -0.047 0.000 1.119 279 M CB -1.716 30.793 32.600 -0.152 0.000 1.377 279 M HN -0.022 nan 8.290 nan 0.000 0.415 280 G N 1.086 109.878 108.800 -0.013 0.000 2.529 280 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 280 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 280 G C 1.605 176.565 174.900 0.100 0.000 1.177 280 G CA 2.196 47.307 45.100 0.019 0.000 0.773 280 G HN 0.449 nan 8.290 nan 0.000 0.573 281 V N -1.523 118.454 119.914 0.106 0.000 2.446 281 V HA 0.154 4.275 4.120 0.001 0.000 0.244 281 V C 2.194 178.379 176.094 0.152 0.000 1.039 281 V CA 2.009 64.396 62.300 0.145 0.000 1.045 281 V CB -0.671 31.253 31.823 0.168 0.000 0.681 281 V HN 0.409 nan 8.190 nan 0.000 0.459 282 E N -0.225 120.079 120.200 0.175 0.000 2.533 282 E HA -0.163 4.188 4.350 0.001 0.000 0.201 282 E C 0.780 177.559 176.600 0.298 0.000 1.097 282 E CA 0.609 57.137 56.400 0.214 0.000 0.887 282 E CB -0.126 29.713 29.700 0.231 0.000 0.855 282 E HN 0.880 nan 8.360 nan 0.000 0.540 283 H N -2.502 116.596 119.070 0.047 0.000 3.124 283 H HA 0.250 4.807 4.556 0.001 0.000 0.250 283 H C 0.799 176.161 175.328 0.057 0.000 1.184 283 H CA 0.271 56.346 56.048 0.045 0.000 1.013 283 H CB 1.206 30.992 29.762 0.039 0.000 1.891 283 H HN 0.216 nan 8.280 nan 0.000 0.687 284 G N 0.384 109.271 108.800 0.145 0.000 2.412 284 G HA2 -0.506 3.454 3.960 0.001 0.000 0.252 284 G HA3 -0.506 3.454 3.960 0.001 0.000 0.252 284 G C 1.677 176.665 174.900 0.147 0.000 1.038 284 G CA 0.767 45.939 45.100 0.119 0.000 0.628 284 G HN 0.501 nan 8.290 nan 0.000 0.531 285 F N 0.768 120.824 119.950 0.177 0.000 2.323 285 F HA 0.420 4.947 4.527 0.001 0.000 0.301 285 F C 1.353 177.346 175.800 0.321 0.000 1.060 285 F CA 1.559 59.703 58.000 0.241 0.000 1.398 285 F CB -0.283 38.866 39.000 0.249 0.000 1.075 285 F HN 0.406 nan 8.300 nan 0.000 0.540 286 I N -0.753 119.959 120.570 0.236 0.000 2.686 286 I HA 0.617 4.788 4.170 0.001 0.000 0.295 286 I C 0.112 176.354 176.117 0.208 0.000 1.114 286 I CA -1.177 60.278 61.300 0.258 0.000 1.038 286 I CB 2.063 40.193 38.000 0.216 0.000 1.238 286 I HN 0.215 nan 8.210 nan 0.000 0.420 287 R N 3.200 123.815 120.500 0.192 0.000 2.393 287 R HA 0.812 5.153 4.340 0.001 0.000 0.310 287 R C -0.324 176.052 176.300 0.128 0.000 0.968 287 R CA -0.757 55.423 56.100 0.133 0.000 0.867 287 R CB 0.874 31.219 30.300 0.074 0.000 1.124 287 R HN 0.708 nan 8.270 nan 0.000 0.450 288 K N 1.196 121.644 120.400 0.081 0.000 2.268 288 K HA 0.467 4.788 4.320 0.001 0.000 0.276 288 K C 0.121 176.684 176.600 -0.062 0.000 1.080 288 K CA -0.051 56.198 56.287 -0.063 0.000 0.910 288 K CB 0.748 33.236 32.500 -0.020 0.000 1.163 288 K HN 0.740 nan 8.250 nan 0.000 0.465 289 S N 1.136 116.793 115.700 -0.072 0.000 2.552 289 S HA 0.447 4.917 4.470 0.001 0.000 0.246 289 S C 0.804 175.402 174.600 -0.004 0.000 1.019 289 S CA -0.082 58.100 58.200 -0.031 0.000 1.045 289 S CB -0.223 62.953 63.200 -0.040 0.000 0.784 289 S HN 1.838 nan 8.310 nan 0.000 0.453 290 G N 1.180 109.952 108.800 -0.046 0.000 2.956 290 G HA2 -0.124 3.836 3.960 0.001 0.000 0.263 290 G HA3 -0.124 3.836 3.960 0.001 0.000 0.263 290 G C 0.202 175.080 174.900 -0.036 0.000 1.090 290 G CA -0.375 44.711 45.100 -0.023 0.000 1.185 290 G HN 0.540 nan 8.290 nan 0.000 0.566 291 S N -1.738 113.845 115.700 -0.194 0.000 3.698 291 S HA -0.196 4.275 4.470 0.001 0.000 0.338 291 S C 0.122 174.503 174.600 -0.365 0.000 1.089 291 S CA 1.799 59.824 58.200 -0.291 0.000 0.991 291 S CB -1.310 61.783 63.200 -0.179 0.000 0.909 291 S HN 1.372 nan 8.310 nan 0.000 0.485 292 W N 0.261 121.254 121.300 -0.511 0.000 3.216 292 W HA 0.547 5.208 4.660 0.001 0.000 0.335 292 W C -0.967 175.268 176.519 -0.474 0.000 1.077 292 W CA -0.671 56.466 57.345 -0.347 0.000 1.252 292 W CB 1.002 30.350 29.460 -0.187 0.000 1.312 292 W HN 0.150 nan 8.180 nan 0.000 0.446 293 F N 2.809 122.908 119.950 0.249 0.000 2.410 293 F HA 0.529 5.057 4.527 0.001 0.000 0.349 293 F C 0.738 176.598 175.800 0.100 0.000 1.117 293 F CA -0.543 57.535 58.000 0.129 0.000 1.104 293 F CB 1.661 40.692 39.000 0.052 0.000 1.122 293 F HN -0.048 nan 8.300 nan 0.000 0.483 294 T N 3.345 118.041 114.554 0.238 0.000 2.876 294 T HA 0.433 4.783 4.350 0.001 0.000 0.289 294 T C -1.884 172.948 174.700 0.221 0.000 1.014 294 T CA -0.504 61.686 62.100 0.149 0.000 0.986 294 T CB 0.726 69.627 68.868 0.055 0.000 1.021 294 T HN 0.402 nan 8.240 nan 0.000 0.458 295 Y N 5.071 125.383 120.300 0.020 0.000 2.345 295 Y HA 0.338 4.889 4.550 0.001 0.000 0.331 295 Y C 0.194 176.111 175.900 0.027 0.000 0.959 295 Y CA -1.544 56.579 58.100 0.038 0.000 1.204 295 Y CB 0.463 38.955 38.460 0.053 0.000 1.135 295 Y HN 0.948 nan 8.280 nan 0.000 0.477 296 E N 4.548 124.598 120.200 -0.250 0.000 1.839 296 E HA -0.180 4.171 4.350 0.001 0.000 0.229 296 E C 0.775 177.259 176.600 -0.193 0.000 1.512 296 E CA 0.956 57.178 56.400 -0.296 0.000 0.767 296 E CB -1.385 28.007 29.700 -0.513 0.000 0.942 296 E HN 1.272 nan 8.360 nan 0.000 0.301 297 G N 3.174 111.914 108.800 -0.100 0.000 3.226 297 G HA2 -0.377 3.583 3.960 0.001 0.000 0.270 297 G HA3 -0.377 3.583 3.960 0.001 0.000 0.270 297 G C -0.148 174.720 174.900 -0.053 0.000 1.592 297 G CA 0.267 45.323 45.100 -0.073 0.000 1.055 297 G HN 1.044 nan 8.290 nan 0.000 0.582 298 E N 2.938 123.117 120.200 -0.034 0.000 2.467 298 E HA 0.383 4.733 4.350 0.001 0.000 0.264 298 E C 0.833 177.423 176.600 -0.018 0.000 1.020 298 E CA 0.757 57.147 56.400 -0.016 0.000 0.945 298 E CB 0.059 29.778 29.700 0.032 0.000 0.942 298 E HN 1.006 nan 8.360 nan 0.000 0.449 299 Q N 1.331 121.098 119.800 -0.055 0.000 2.260 299 Q HA 0.283 4.624 4.340 0.001 0.000 0.238 299 Q C -0.312 175.562 176.000 -0.210 0.000 0.948 299 Q CA -0.780 54.992 55.803 -0.050 0.000 0.895 299 Q CB 0.793 29.508 28.738 -0.039 0.000 1.218 299 Q HN 0.483 nan 8.270 nan 0.000 0.470 300 L N 0.553 121.620 121.223 -0.260 0.000 2.276 300 L HA 0.463 4.804 4.340 0.001 0.000 0.194 300 L C 0.963 177.493 176.870 -0.567 0.000 1.099 300 L CA 1.666 55.962 54.840 -0.906 0.000 0.800 300 L CB -0.542 41.258 42.059 -0.432 0.000 0.994 300 L HN 0.954 nan 8.230 nan 0.000 0.475 301 G N -1.880 106.915 108.800 -0.009 0.000 2.619 301 G HA2 0.424 4.385 3.960 0.001 0.000 0.305 301 G HA3 0.424 4.385 3.960 0.001 0.000 0.305 301 G C -1.563 173.371 174.900 0.057 0.000 1.330 301 G CA -0.430 44.724 45.100 0.090 0.000 0.789 301 G HN -0.104 nan 8.290 nan 0.000 0.487 302 Q N 0.021 119.652 119.800 -0.281 0.000 2.508 302 Q HA 0.528 4.868 4.340 0.001 0.000 0.247 302 Q C -0.149 175.694 176.000 -0.262 0.000 1.047 302 Q CA 0.151 55.544 55.803 -0.683 0.000 0.783 302 Q CB 0.734 28.639 28.738 -1.389 0.000 1.172 302 Q HN 1.766 nan 8.270 nan 0.000 0.515 303 G N 2.132 110.951 108.800 0.031 0.000 2.697 303 G HA2 -0.180 3.780 3.960 0.001 0.000 0.684 303 G HA3 -0.180 3.780 3.960 0.001 0.000 0.684 303 G C -0.153 174.951 174.900 0.339 0.000 1.274 303 G CA -0.266 44.939 45.100 0.176 0.000 0.806 303 G HN 0.561 nan 8.290 nan 0.000 0.644 304 K N 0.232 120.830 120.400 0.330 0.000 2.034 304 K HA -0.214 4.107 4.320 0.001 0.000 0.214 304 K C 2.116 178.681 176.600 -0.058 0.000 1.051 304 K CA 2.473 58.736 56.287 -0.040 0.000 0.931 304 K CB -0.103 32.381 32.500 -0.027 0.000 0.715 304 K HN 0.435 nan 8.250 nan 0.000 0.446 305 E N 0.513 120.716 120.200 0.005 0.000 2.150 305 E HA -0.141 4.210 4.350 0.001 0.000 0.193 305 E C 1.588 178.201 176.600 0.022 0.000 0.985 305 E CA 1.221 57.623 56.400 0.003 0.000 0.814 305 E CB -0.219 29.489 29.700 0.013 0.000 0.752 305 E HN 0.323 nan 8.360 nan 0.000 0.466 306 N N -0.302 118.421 118.700 0.038 0.000 2.080 306 N HA -0.086 4.655 4.740 0.001 0.000 0.189 306 N C 1.495 177.071 175.510 0.110 0.000 1.036 306 N CA 1.776 54.859 53.050 0.056 0.000 0.846 306 N CB -0.363 38.134 38.487 0.017 0.000 1.015 306 N HN 0.215 nan 8.380 nan 0.000 0.423 307 A N 0.265 123.145 122.820 0.101 0.000 1.969 307 A HA -0.051 4.270 4.320 0.001 0.000 0.218 307 A C 2.411 180.069 177.584 0.123 0.000 1.169 307 A CA 2.061 54.168 52.037 0.116 0.000 0.635 307 A CB -0.972 18.019 19.000 -0.014 0.000 0.810 307 A HN 0.424 nan 8.150 nan 0.000 0.445 308 R N -0.853 119.657 120.500 0.017 0.000 2.070 308 R HA -0.097 4.244 4.340 0.001 0.000 0.233 308 R C 2.568 178.889 176.300 0.036 0.000 1.137 308 R CA 2.933 59.031 56.100 -0.004 0.000 0.945 308 R CB -1.745 28.535 30.300 -0.032 0.000 0.845 308 R HN 0.761 nan 8.270 nan 0.000 0.430 309 K N 0.196 120.629 120.400 0.055 0.000 2.001 309 K HA -0.111 4.210 4.320 0.001 0.000 0.214 309 K C 2.084 178.723 176.600 0.065 0.000 1.050 309 K CA 1.820 58.137 56.287 0.050 0.000 0.934 309 K CB -1.283 31.255 32.500 0.063 0.000 0.718 309 K HN 0.582 nan 8.250 nan 0.000 0.443 310 F N 1.390 121.340 119.950 -0.000 0.000 2.032 310 F HA -0.265 4.262 4.527 0.001 0.000 0.297 310 F C 2.203 178.001 175.800 -0.004 0.000 1.125 310 F CA 2.458 60.466 58.000 0.013 0.000 1.202 310 F CB -0.441 38.581 39.000 0.038 0.000 0.958 310 F HN 0.137 nan 8.300 nan 0.000 0.491 311 L N -0.182 121.075 121.223 0.056 0.000 2.079 311 L HA -0.247 4.094 4.340 0.001 0.000 0.210 311 L C 2.960 179.743 176.870 -0.145 0.000 1.081 311 L CA 1.154 55.947 54.840 -0.079 0.000 0.752 311 L CB -1.545 40.535 42.059 0.035 0.000 0.896 311 L HN 0.441 nan 8.230 nan 0.000 0.433 312 L N 0.913 122.081 121.223 -0.091 0.000 1.963 312 L HA -0.259 4.082 4.340 0.001 0.000 0.220 312 L C 2.534 179.330 176.870 -0.124 0.000 1.076 312 L CA 2.821 57.609 54.840 -0.086 0.000 0.772 312 L CB -1.723 40.304 42.059 -0.054 0.000 0.892 312 L HN 0.636 nan 8.230 nan 0.000 0.435 313 E N -1.019 119.085 120.200 -0.160 0.000 2.511 313 E HA -0.080 4.270 4.350 0.001 0.000 0.196 313 E C 0.307 176.760 176.600 -0.245 0.000 1.066 313 E CA 0.665 56.962 56.400 -0.172 0.000 0.871 313 E CB -0.360 29.252 29.700 -0.147 0.000 0.863 313 E HN 0.799 nan 8.360 nan 0.000 0.520 314 N N 1.152 119.647 118.700 -0.342 0.000 2.735 314 N HA 0.038 4.778 4.740 0.001 0.000 0.312 314 N C -0.022 175.364 175.510 -0.206 0.000 1.843 314 N CA -0.020 52.814 53.050 -0.361 0.000 0.945 314 N CB 1.310 39.344 38.487 -0.755 0.000 1.299 314 N HN 0.036 nan 8.380 nan 0.000 0.489 315 T N 1.352 115.823 114.554 -0.138 0.000 2.720 315 T HA -0.190 4.160 4.350 0.001 0.000 0.268 315 T C 1.637 176.297 174.700 -0.067 0.000 1.037 315 T CA 1.949 63.993 62.100 -0.093 0.000 1.144 315 T CB -0.034 68.790 68.868 -0.073 0.000 0.864 315 T HN 0.560 nan 8.240 nan 0.000 0.444 316 D N 0.834 121.200 120.400 -0.056 0.000 2.204 316 D HA -0.156 4.484 4.640 0.001 0.000 0.189 316 D C 2.140 178.441 176.300 0.001 0.000 1.006 316 D CA 1.897 55.884 54.000 -0.022 0.000 0.855 316 D CB -1.149 39.642 40.800 -0.014 0.000 0.946 316 D HN 0.431 nan 8.370 nan 0.000 0.448 317 V N 1.319 121.238 119.914 0.009 0.000 2.379 317 V HA -0.077 4.044 4.120 0.001 0.000 0.245 317 V C 2.785 178.868 176.094 -0.019 0.000 1.044 317 V CA 2.371 64.707 62.300 0.060 0.000 1.036 317 V CB -0.706 31.211 31.823 0.157 0.000 0.664 317 V HN 0.418 nan 8.190 nan 0.000 0.453 318 A N 0.702 123.492 122.820 -0.051 0.000 1.884 318 A HA -0.360 3.961 4.320 0.001 0.000 0.219 318 A C 1.950 179.485 177.584 -0.080 0.000 1.197 318 A CA 2.775 54.764 52.037 -0.079 0.000 0.637 318 A CB -1.278 17.674 19.000 -0.080 0.000 0.827 318 A HN 0.792 nan 8.150 nan 0.000 0.450 319 N N -0.823 117.844 118.700 -0.055 0.000 2.223 319 N HA -0.175 4.566 4.740 0.001 0.000 0.185 319 N C 1.887 177.379 175.510 -0.029 0.000 1.016 319 N CA 1.072 54.096 53.050 -0.044 0.000 0.863 319 N CB -0.203 38.265 38.487 -0.032 0.000 0.983 319 N HN 0.795 nan 8.380 nan 0.000 0.429 320 E N 1.257 121.451 120.200 -0.009 0.000 2.085 320 E HA -0.207 4.143 4.350 0.001 0.000 0.194 320 E C 1.647 178.255 176.600 0.014 0.000 0.994 320 E CA 1.084 57.504 56.400 0.034 0.000 0.801 320 E CB 0.067 29.829 29.700 0.104 0.000 0.743 320 E HN 0.229 nan 8.360 nan 0.000 0.453 321 I N 1.689 122.206 120.570 -0.089 0.000 2.163 321 I HA -0.232 3.939 4.170 0.001 0.000 0.240 321 I C 2.547 178.624 176.117 -0.067 0.000 1.081 321 I CA 1.642 62.861 61.300 -0.135 0.000 1.353 321 I CB -0.691 37.141 38.000 -0.280 0.000 1.054 321 I HN 0.240 nan 8.210 nan 0.000 0.407 322 E N 1.063 121.218 120.200 -0.075 0.000 2.065 322 E HA -0.345 4.005 4.350 0.001 0.000 0.201 322 E C 2.289 178.865 176.600 -0.039 0.000 1.016 322 E CA 1.897 58.258 56.400 -0.065 0.000 0.818 322 E CB -0.111 29.549 29.700 -0.066 0.000 0.749 322 E HN 0.377 nan 8.360 nan 0.000 0.453 323 K N 0.477 120.864 120.400 -0.021 0.000 1.987 323 K HA -0.232 4.089 4.320 0.001 0.000 0.216 323 K C 2.240 178.847 176.600 0.013 0.000 1.051 323 K CA 2.109 58.395 56.287 -0.002 0.000 0.942 323 K CB -0.046 32.462 32.500 0.012 0.000 0.722 323 K HN 0.021 nan 8.250 nan 0.000 0.444 324 K N -0.090 120.331 120.400 0.034 0.000 2.034 324 K HA -0.229 4.091 4.320 0.001 0.000 0.214 324 K C 2.478 179.100 176.600 0.036 0.000 1.051 324 K CA 2.106 58.428 56.287 0.057 0.000 0.931 324 K CB -0.871 31.694 32.500 0.108 0.000 0.715 324 K HN 0.313 nan 8.250 nan 0.000 0.446 325 I N 1.722 122.296 120.570 0.006 0.000 2.264 325 I HA -0.256 3.915 4.170 0.001 0.000 0.248 325 I C 2.180 178.278 176.117 -0.033 0.000 1.111 325 I CA 1.911 63.192 61.300 -0.032 0.000 1.382 325 I CB -0.974 36.973 38.000 -0.089 0.000 1.060 325 I HN 0.210 nan 8.210 nan 0.000 0.418 326 K N -0.301 120.085 120.400 -0.023 0.000 2.217 326 K HA -0.108 4.212 4.320 0.001 0.000 0.202 326 K C 2.056 178.658 176.600 0.004 0.000 1.051 326 K CA 1.521 57.798 56.287 -0.017 0.000 0.952 326 K CB -0.071 32.418 32.500 -0.019 0.000 0.736 326 K HN 0.781 nan 8.250 nan 0.000 0.453 327 E N 0.639 120.848 120.200 0.016 0.000 2.086 327 E HA -0.131 4.220 4.350 0.001 0.000 0.190 327 E C 1.654 178.277 176.600 0.038 0.000 0.975 327 E CA 0.683 57.099 56.400 0.026 0.000 0.813 327 E CB 0.085 29.803 29.700 0.031 0.000 0.768 327 E HN -0.024 nan 8.360 nan 0.000 0.457 328 K N 0.617 121.048 120.400 0.051 0.000 2.574 328 K HA -0.027 4.293 4.320 0.001 0.000 0.193 328 K C 1.138 177.790 176.600 0.087 0.000 1.035 328 K CA 0.648 56.981 56.287 0.078 0.000 0.982 328 K CB 0.154 32.723 32.500 0.116 0.000 0.795 328 K HN 0.090 nan 8.250 nan 0.000 0.491 329 L N -3.803 117.454 121.223 0.056 0.000 1.998 329 L HA 0.296 4.637 4.340 0.001 0.000 0.194 329 L C 0.695 177.584 176.870 0.032 0.000 1.198 329 L CA -0.122 54.751 54.840 0.055 0.000 1.134 329 L CB 0.322 42.413 42.059 0.054 0.000 2.366 329 L HN 0.206 nan 8.230 nan 0.000 0.504 330 G N 0.000 108.809 108.800 0.015 0.000 5.446 330 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 330 G HA3 0.000 3.961 3.960 0.001 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