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 2y5s_1_A DATA FIRST_RESID 3 DATA SEQUENCE TFLPAPLQCG RFELTFERPL VMGILNATPX XXXXXXXXXA RDDALRRAER DATA SEQUENCE MIAEGADLLD IGGESTRPGA PPVPLDEELA RVIPLVEALR PLNVPLSIDT DATA SEQUENCE YKPAVMRAAL AAGADLINDI WGFRQPGAID AVRDGNSGLC AMHMLGEPQT DATA SEQUENCE MQVGEPDYGD VVTDVRDFLA ARAQALRDAG VAAERICVDP GFGFGKAVVD DATA SEQUENCE DNYALLAALP DTAPARPDGR AYPILAGMSR KSMLGAVIGG KPPLERVAAS DATA SEQUENCE VAAALCAVER GAAIVRVHDV AATVDALSVW NAVRAAARQR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.804 174.700 0.173 0.000 1.109 3 T CA 0.000 62.169 62.100 0.115 0.000 1.349 3 T CB 0.000 68.908 68.868 0.066 0.000 0.612 4 F N 3.895 123.892 119.950 0.079 0.000 2.529 4 F HA 0.611 5.138 4.527 -0.001 0.000 0.365 4 F C -0.370 175.490 175.800 0.100 0.000 1.102 4 F CA -0.781 57.268 58.000 0.081 0.000 1.271 4 F CB 0.514 39.566 39.000 0.086 0.000 1.120 4 F HN 0.396 nan 8.300 nan 0.000 0.579 5 L N 8.965 129.797 121.223 -0.652 0.000 2.388 5 L HA 0.559 4.898 4.340 -0.001 0.000 0.267 5 L C -2.601 173.833 176.870 -0.725 0.000 0.995 5 L CA -2.240 52.337 54.840 -0.438 0.000 0.864 5 L CB 0.780 42.724 42.059 -0.190 0.000 1.216 5 L HN 0.371 nan 8.230 nan 0.000 0.430 6 P HA 0.187 nan 4.420 nan 0.000 0.266 6 P C -0.590 176.690 177.300 -0.033 0.000 1.195 6 P CA -0.051 62.873 63.100 -0.294 0.000 0.768 6 P CB 0.528 32.117 31.700 -0.184 0.000 0.838 7 A N 5.553 128.363 122.820 -0.016 0.000 2.483 7 A HA 0.307 4.627 4.320 -0.001 0.000 0.238 7 A C -1.902 175.825 177.584 0.238 0.000 1.070 7 A CA -0.846 51.225 52.037 0.056 0.000 0.770 7 A CB -1.168 17.831 19.000 -0.002 0.000 1.008 7 A HN 0.424 nan 8.150 nan 0.000 0.497 8 P HA 0.248 nan 4.420 nan 0.000 0.272 8 P C -0.906 176.512 177.300 0.197 0.000 1.223 8 P CA -0.152 63.035 63.100 0.146 0.000 0.784 8 P CB 0.633 32.343 31.700 0.016 0.000 0.923 9 L N 2.132 123.460 121.223 0.175 0.000 2.343 9 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 9 L C -0.184 176.742 176.870 0.094 0.000 0.996 9 L CA -0.763 54.192 54.840 0.193 0.000 0.831 9 L CB 1.353 43.612 42.059 0.333 0.000 1.232 9 L HN 0.208 nan 8.230 nan 0.000 0.413 10 Q N 3.839 123.690 119.800 0.085 0.000 2.286 10 Q HA 0.219 4.558 4.340 -0.001 0.000 0.267 10 Q C -0.722 175.331 176.000 0.089 0.000 1.028 10 Q CA 0.561 56.404 55.803 0.066 0.000 0.901 10 Q CB 0.658 29.424 28.738 0.047 0.000 1.183 10 Q HN 0.692 nan 8.270 nan 0.000 0.392 11 C N 5.483 124.847 119.300 0.107 0.000 3.495 11 C HA 0.716 5.176 4.460 -0.001 0.000 0.201 11 C C 0.888 175.981 174.990 0.172 0.000 1.408 11 C CA 0.537 59.642 59.018 0.146 0.000 1.367 11 C CB -1.308 26.532 27.740 0.167 0.000 1.845 11 C HN 1.099 nan 8.230 nan 0.000 0.500 12 G N 3.965 112.821 108.800 0.094 0.000 2.574 12 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.301 12 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.301 12 G C 1.030 175.909 174.900 -0.036 0.000 1.166 12 G CA 0.700 45.830 45.100 0.049 0.000 0.971 12 G HN 0.630 nan 8.290 nan 0.000 0.542 13 R N -0.004 120.399 120.500 -0.162 0.000 2.235 13 R HA 0.234 4.573 4.340 -0.001 0.000 0.213 13 R C 0.348 176.321 176.300 -0.544 0.000 1.059 13 R CA 0.777 56.605 56.100 -0.454 0.000 0.997 13 R CB -0.099 29.724 30.300 -0.796 0.000 0.884 13 R HN 0.260 nan 8.270 nan 0.000 0.462 14 F N 0.384 120.329 119.950 -0.009 0.000 2.522 14 F HA 0.298 4.824 4.527 -0.001 0.000 0.324 14 F C -0.003 175.778 175.800 -0.030 0.000 1.077 14 F CA -1.138 56.849 58.000 -0.022 0.000 0.944 14 F CB 1.492 40.479 39.000 -0.022 0.000 1.175 14 F HN -0.240 nan 8.300 nan 0.000 0.468 15 E N 3.660 123.940 120.200 0.133 0.000 2.073 15 E HA 0.374 4.723 4.350 -0.001 0.000 0.269 15 E C -1.090 175.495 176.600 -0.024 0.000 0.917 15 E CA -0.386 56.038 56.400 0.040 0.000 0.757 15 E CB 1.268 30.972 29.700 0.007 0.000 1.111 15 E HN 0.445 nan 8.360 nan 0.000 0.410 16 L N 3.203 124.369 121.223 -0.095 0.000 2.305 16 L HA 0.340 4.679 4.340 -0.001 0.000 0.281 16 L C 0.569 177.105 176.870 -0.557 0.000 1.085 16 L CA -0.335 54.309 54.840 -0.326 0.000 0.813 16 L CB 0.802 42.654 42.059 -0.345 0.000 1.157 16 L HN 0.533 nan 8.230 nan 0.000 0.436 17 T N -1.368 112.822 114.554 -0.605 0.000 2.924 17 T HA 0.584 4.933 4.350 -0.001 0.000 0.291 17 T C -0.348 173.954 174.700 -0.663 0.000 1.045 17 T CA -0.536 61.237 62.100 -0.545 0.000 1.015 17 T CB 1.514 70.255 68.868 -0.212 0.000 1.103 17 T HN 0.223 nan 8.240 nan 0.000 0.496 18 F N 0.571 120.519 119.950 -0.003 0.000 2.831 18 F HA 0.407 4.933 4.527 -0.001 0.000 0.355 18 F C 1.365 177.175 175.800 0.017 0.000 1.341 18 F CA -0.977 57.028 58.000 0.008 0.000 1.201 18 F CB 0.134 39.136 39.000 0.005 0.000 1.058 18 F HN 0.586 nan 8.300 nan 0.000 0.514 19 E N 1.210 121.475 120.200 0.107 0.000 2.130 19 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 19 E C 0.903 177.596 176.600 0.156 0.000 0.998 19 E CA 1.201 57.660 56.400 0.097 0.000 0.806 19 E CB 0.049 29.778 29.700 0.049 0.000 0.738 19 E HN 0.496 nan 8.360 nan 0.000 0.459 20 R N -0.228 120.376 120.500 0.172 0.000 2.807 20 R HA 0.473 4.812 4.340 -0.001 0.000 0.276 20 R C -2.773 173.665 176.300 0.229 0.000 0.979 20 R CA -2.233 54.000 56.100 0.220 0.000 0.928 20 R CB 0.994 31.401 30.300 0.178 0.000 1.191 20 R HN -0.236 nan 8.270 nan 0.000 0.471 21 P HA 0.051 nan 4.420 nan 0.000 0.269 21 P C -0.623 176.746 177.300 0.115 0.000 1.209 21 P CA -0.098 63.065 63.100 0.105 0.000 0.776 21 P CB 0.730 32.369 31.700 -0.101 0.000 0.876 22 L N 1.564 122.878 121.223 0.151 0.000 2.334 22 L HA 0.481 4.820 4.340 -0.001 0.000 0.272 22 L C 0.080 176.974 176.870 0.039 0.000 1.020 22 L CA -1.324 53.581 54.840 0.108 0.000 0.812 22 L CB 1.784 43.945 42.059 0.171 0.000 1.264 22 L HN 0.073 nan 8.230 nan 0.000 0.439 23 V N 3.073 122.995 119.914 0.013 0.000 2.347 23 V HA 0.312 4.431 4.120 -0.001 0.000 0.280 23 V C 0.075 176.161 176.094 -0.015 0.000 1.021 23 V CA -0.311 61.983 62.300 -0.011 0.000 0.847 23 V CB 1.541 33.355 31.823 -0.015 0.000 0.990 23 V HN 0.720 nan 8.190 nan 0.000 0.444 24 M N 4.889 124.478 119.600 -0.019 0.000 2.080 24 M HA 0.583 5.062 4.480 -0.001 0.000 0.350 24 M C 0.462 176.736 176.300 -0.043 0.000 1.173 24 M CA -0.261 55.023 55.300 -0.025 0.000 1.052 24 M CB 0.616 33.207 32.600 -0.016 0.000 1.577 24 M HN 0.752 nan 8.290 nan 0.000 0.455 25 G N 5.886 114.662 108.800 -0.040 0.000 2.370 25 G HA2 0.471 4.430 3.960 -0.001 0.000 0.272 25 G HA3 0.471 4.430 3.960 -0.001 0.000 0.272 25 G C -0.451 174.414 174.900 -0.059 0.000 1.208 25 G CA -0.710 44.363 45.100 -0.045 0.000 0.856 25 G HN 0.835 nan 8.290 nan 0.000 0.500 26 I N 1.919 122.428 120.570 -0.102 0.000 2.379 26 I HA 0.081 4.250 4.170 -0.001 0.000 0.290 26 I C -0.232 175.860 176.117 -0.041 0.000 1.063 26 I CA -0.339 60.889 61.300 -0.120 0.000 1.351 26 I CB 1.327 39.138 38.000 -0.316 0.000 1.410 26 I HN 0.167 nan 8.210 nan 0.000 0.505 27 L N 8.281 129.494 121.223 -0.017 0.000 2.371 27 L HA 0.351 4.690 4.340 -0.001 0.000 0.262 27 L C -0.034 176.847 176.870 0.018 0.000 1.054 27 L CA -0.277 54.568 54.840 0.008 0.000 0.924 27 L CB 0.152 42.215 42.059 0.007 0.000 1.295 27 L HN 0.447 nan 8.230 nan 0.000 0.441 28 N N 3.316 122.037 118.700 0.036 0.000 2.416 28 N HA 0.134 4.873 4.740 -0.001 0.000 0.271 28 N C 0.493 176.023 175.510 0.033 0.000 1.245 28 N CA 0.608 53.684 53.050 0.044 0.000 0.940 28 N CB 1.325 39.854 38.487 0.070 0.000 1.175 28 N HN 0.603 nan 8.380 nan 0.000 0.483 29 A N 2.756 125.592 122.820 0.026 0.000 2.532 29 A HA 0.126 4.445 4.320 -0.001 0.000 0.273 29 A C 0.527 178.123 177.584 0.019 0.000 1.342 29 A CA -0.347 51.702 52.037 0.020 0.000 0.929 29 A CB -0.774 18.235 19.000 0.015 0.000 1.051 29 A HN 0.642 nan 8.150 nan 0.000 0.521 30 T N -0.537 114.031 114.554 0.024 0.000 2.780 30 T HA 0.556 4.905 4.350 -0.001 0.000 0.294 30 T C -2.005 172.706 174.700 0.019 0.000 0.949 30 T CA -1.397 60.716 62.100 0.022 0.000 1.074 30 T CB 0.861 69.745 68.868 0.027 0.000 0.910 30 T HN 0.130 nan 8.240 nan 0.000 0.501 43 R N 0.926 121.432 120.500 0.010 0.000 4.263 43 R HA 0.408 4.747 4.340 -0.001 0.000 0.248 43 R C -0.083 176.224 176.300 0.010 0.000 1.796 43 R CA 1.320 57.426 56.100 0.010 0.000 1.518 43 R CB -0.410 29.895 30.300 0.009 0.000 1.342 43 R HN 0.666 nan 8.270 nan 0.000 0.706 44 D N -2.416 117.990 120.400 0.011 0.000 1.521 44 D HA -0.130 4.509 4.640 -0.001 0.000 0.712 44 D C 0.862 177.168 176.300 0.011 0.000 0.743 44 D CA 0.056 54.062 54.000 0.010 0.000 1.202 44 D CB -0.378 40.428 40.800 0.009 0.000 1.434 44 D HN 0.142 nan 8.370 nan 0.000 0.482 45 D N 0.657 121.064 120.400 0.011 0.000 2.123 45 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 45 D C 1.767 178.075 176.300 0.014 0.000 0.992 45 D CA 1.550 55.557 54.000 0.012 0.000 0.833 45 D CB 0.157 40.964 40.800 0.012 0.000 0.954 45 D HN 0.306 nan 8.370 nan 0.000 0.455 46 A N 0.807 123.635 122.820 0.014 0.000 1.902 46 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 46 A C 2.573 180.166 177.584 0.015 0.000 1.181 46 A CA 0.886 52.932 52.037 0.015 0.000 0.623 46 A CB -0.743 18.266 19.000 0.015 0.000 0.818 46 A HN 0.322 nan 8.150 nan 0.000 0.443 47 L N -0.289 120.942 121.223 0.014 0.000 2.046 47 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 47 L C 2.910 179.787 176.870 0.013 0.000 1.077 47 L CA 1.790 56.638 54.840 0.013 0.000 0.747 47 L CB -0.549 41.518 42.059 0.013 0.000 0.896 47 L HN 0.556 nan 8.230 nan 0.000 0.432 48 R N -0.075 120.432 120.500 0.012 0.000 2.092 48 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 48 R C 2.267 178.574 176.300 0.012 0.000 1.119 48 R CA 0.913 57.020 56.100 0.012 0.000 0.970 48 R CB -0.506 29.800 30.300 0.011 0.000 0.864 48 R HN 0.133 nan 8.270 nan 0.000 0.440 49 R N 1.210 121.718 120.500 0.014 0.000 2.083 49 R HA -0.086 4.254 4.340 -0.001 0.000 0.237 49 R C 2.500 178.808 176.300 0.013 0.000 1.137 49 R CA 2.081 58.191 56.100 0.015 0.000 0.951 49 R CB -0.620 29.692 30.300 0.019 0.000 0.851 49 R HN 0.423 nan 8.270 nan 0.000 0.434 50 A N 0.618 123.446 122.820 0.012 0.000 1.883 50 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 50 A C 1.951 179.540 177.584 0.008 0.000 1.186 50 A CA 1.803 53.846 52.037 0.009 0.000 0.624 50 A CB -0.532 18.474 19.000 0.011 0.000 0.822 50 A HN 0.426 nan 8.150 nan 0.000 0.444 51 E N -1.056 119.150 120.200 0.010 0.000 2.085 51 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 51 E C 2.309 178.914 176.600 0.008 0.000 0.994 51 E CA 1.395 57.801 56.400 0.010 0.000 0.801 51 E CB -0.140 29.567 29.700 0.011 0.000 0.743 51 E HN 0.460 nan 8.360 nan 0.000 0.453 52 R N 0.958 121.464 120.500 0.009 0.000 2.073 52 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 52 R C 2.073 178.378 176.300 0.008 0.000 1.134 52 R CA 1.596 57.702 56.100 0.009 0.000 0.952 52 R CB -0.333 29.974 30.300 0.011 0.000 0.850 52 R HN 0.164 nan 8.270 nan 0.000 0.433 53 M N -0.473 119.132 119.600 0.007 0.000 2.159 53 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 53 M C 2.131 178.430 176.300 -0.001 0.000 1.063 53 M CA 1.601 56.904 55.300 0.004 0.000 1.110 53 M CB -0.293 32.308 32.600 0.002 0.000 1.374 53 M HN 0.131 nan 8.290 nan 0.000 0.411 54 I N 0.151 120.719 120.570 -0.002 0.000 2.179 54 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 54 I C 2.677 178.793 176.117 -0.001 0.000 1.088 54 I CA 1.325 62.622 61.300 -0.005 0.000 1.357 54 I CB -0.582 37.416 38.000 -0.003 0.000 1.051 54 I HN 0.246 nan 8.210 nan 0.000 0.409 55 A N 0.164 122.986 122.820 0.003 0.000 1.972 55 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 55 A C 2.121 179.709 177.584 0.006 0.000 1.169 55 A CA 1.567 53.607 52.037 0.006 0.000 0.635 55 A CB -0.530 18.474 19.000 0.007 0.000 0.810 55 A HN 0.479 nan 8.150 nan 0.000 0.446 56 E N -1.857 118.347 120.200 0.006 0.000 2.481 56 E HA 0.232 4.581 4.350 -0.001 0.000 0.195 56 E C 1.042 177.645 176.600 0.006 0.000 1.047 56 E CA 0.322 56.727 56.400 0.007 0.000 0.867 56 E CB -0.015 29.690 29.700 0.008 0.000 0.858 56 E HN 0.745 nan 8.360 nan 0.000 0.513 57 G N 0.876 109.677 108.800 0.002 0.000 2.159 57 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.170 57 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.170 57 G C 0.295 175.191 174.900 -0.007 0.000 1.007 57 G CA -0.217 44.883 45.100 0.001 0.000 0.672 57 G HN 0.394 nan 8.290 nan 0.000 0.507 58 A N 0.364 123.177 122.820 -0.011 0.000 2.546 58 A HA 0.497 4.816 4.320 -0.001 0.000 0.243 58 A C 1.151 178.714 177.584 -0.037 0.000 1.063 58 A CA 1.031 53.056 52.037 -0.021 0.000 0.757 58 A CB 0.271 19.258 19.000 -0.021 0.000 0.991 58 A HN 0.252 nan 8.150 nan 0.000 0.503 59 D N 1.015 121.389 120.400 -0.043 0.000 2.301 59 D HA 0.196 4.835 4.640 -0.001 0.000 0.206 59 D C -0.131 176.099 176.300 -0.117 0.000 0.979 59 D CA 0.968 54.923 54.000 -0.075 0.000 0.874 59 D CB 0.162 40.934 40.800 -0.048 0.000 0.968 59 D HN 0.420 nan 8.370 nan 0.000 0.510 60 L N 0.013 121.189 121.223 -0.078 0.000 2.376 60 L HA 0.450 4.789 4.340 -0.001 0.000 0.258 60 L C -0.877 175.965 176.870 -0.046 0.000 1.013 60 L CA -0.658 54.135 54.840 -0.080 0.000 0.822 60 L CB 2.389 44.419 42.059 -0.049 0.000 1.388 60 L HN -0.279 nan 8.230 nan 0.000 0.413 61 L N 0.809 122.012 121.223 -0.034 0.000 2.362 61 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 61 L C -1.251 175.615 176.870 -0.007 0.000 0.998 61 L CA -0.481 54.349 54.840 -0.018 0.000 0.820 61 L CB 2.030 44.083 42.059 -0.010 0.000 1.270 61 L HN 0.495 nan 8.230 nan 0.000 0.415 62 D N 3.564 123.957 120.400 -0.011 0.000 2.373 62 D HA 0.434 5.073 4.640 -0.001 0.000 0.227 62 D C -0.576 175.724 176.300 -0.001 0.000 1.091 62 D CA -0.161 53.837 54.000 -0.004 0.000 0.840 62 D CB 0.958 41.749 40.800 -0.015 0.000 1.060 62 D HN 0.247 nan 8.370 nan 0.000 0.502 63 I N 2.965 123.540 120.570 0.009 0.000 2.325 63 I HA 0.466 4.635 4.170 -0.001 0.000 0.291 63 I C 0.937 177.059 176.117 0.008 0.000 1.019 63 I CA -0.527 60.779 61.300 0.010 0.000 1.302 63 I CB 1.714 39.723 38.000 0.014 0.000 1.401 63 I HN 0.366 nan 8.210 nan 0.000 0.485 64 G N 3.286 112.092 108.800 0.010 0.000 2.626 64 G HA2 0.480 4.439 3.960 -0.001 0.000 0.304 64 G HA3 0.480 4.439 3.960 -0.001 0.000 0.304 64 G C 0.438 175.346 174.900 0.012 0.000 1.385 64 G CA -0.506 44.601 45.100 0.012 0.000 0.957 64 G HN 0.778 nan 8.290 nan 0.000 0.504 65 G N 0.671 109.471 108.800 0.001 0.000 2.986 65 G HA2 0.247 4.206 3.960 -0.001 0.000 0.213 65 G HA3 0.247 4.206 3.960 -0.001 0.000 0.213 65 G C 0.458 175.362 174.900 0.006 0.000 1.156 65 G CA 0.099 45.199 45.100 0.001 0.000 0.763 65 G HN 0.522 nan 8.290 nan 0.000 0.547 66 E N -0.356 119.852 120.200 0.012 0.000 2.450 66 E HA 0.525 4.874 4.350 -0.001 0.000 0.248 66 E C -0.764 175.874 176.600 0.064 0.000 0.930 66 E CA -0.643 55.779 56.400 0.036 0.000 0.854 66 E CB 1.615 31.334 29.700 0.033 0.000 1.355 66 E HN -0.046 nan 8.360 nan 0.000 0.402 67 S N 0.912 116.665 115.700 0.088 0.000 2.512 67 S HA 0.123 4.592 4.470 -0.001 0.000 0.291 67 S C -0.542 174.153 174.600 0.159 0.000 1.151 67 S CA -0.465 57.796 58.200 0.102 0.000 1.120 67 S CB 0.279 63.525 63.200 0.076 0.000 1.029 67 S HN 0.442 nan 8.310 nan 0.000 0.485 68 T N 1.937 116.602 114.554 0.186 0.000 4.219 68 T HA 0.319 4.668 4.350 -0.001 0.000 0.263 68 T C 0.123 174.997 174.700 0.291 0.000 1.217 68 T CA -0.704 61.555 62.100 0.266 0.000 1.145 68 T CB -0.882 68.123 68.868 0.229 0.000 1.298 68 T HN 0.711 nan 8.240 nan 0.000 0.999 69 R N -0.708 119.915 120.500 0.204 0.000 2.680 69 R HA 0.657 4.996 4.340 -0.001 0.000 0.269 69 R C -3.536 172.756 176.300 -0.012 0.000 1.026 69 R CA -2.327 53.800 56.100 0.044 0.000 0.889 69 R CB 0.048 30.314 30.300 -0.057 0.000 1.241 69 R HN -0.031 nan 8.270 nan 0.000 0.463 70 P HA 0.056 nan 4.420 nan 0.000 0.264 70 P C 0.606 177.878 177.300 -0.046 0.000 1.183 70 P CA 1.585 64.632 63.100 -0.087 0.000 0.763 70 P CB 0.732 32.331 31.700 -0.169 0.000 0.807 71 G N 1.602 110.400 108.800 -0.004 0.000 2.212 71 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.266 71 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.266 71 G C 0.462 175.373 174.900 0.019 0.000 0.978 71 G CA 0.115 45.218 45.100 0.004 0.000 0.632 71 G HN 0.885 nan 8.290 nan 0.000 0.537 72 A N 1.479 124.318 122.820 0.033 0.000 2.401 72 A HA 0.658 4.977 4.320 -0.001 0.000 0.259 72 A C -0.873 176.752 177.584 0.068 0.000 1.103 72 A CA -0.470 51.596 52.037 0.049 0.000 0.789 72 A CB 0.320 19.359 19.000 0.065 0.000 1.035 72 A HN 0.329 nan 8.150 nan 0.000 0.491 73 P HA 0.323 nan 4.420 nan 0.000 0.272 73 P C -2.689 174.663 177.300 0.087 0.000 1.223 73 P CA -0.954 62.184 63.100 0.063 0.000 0.784 73 P CB 0.078 31.805 31.700 0.044 0.000 0.923 74 P HA 0.203 nan 4.420 nan 0.000 0.281 74 P C -0.788 176.562 177.300 0.083 0.000 1.249 74 P CA -0.366 62.811 63.100 0.128 0.000 0.810 74 P CB 0.854 32.643 31.700 0.149 0.000 1.008 75 V N 3.638 123.596 119.914 0.073 0.000 2.472 75 V HA 0.305 4.425 4.120 -0.001 0.000 0.290 75 V C -1.811 174.299 176.094 0.027 0.000 1.037 75 V CA -1.760 60.563 62.300 0.038 0.000 0.908 75 V CB 0.937 32.773 31.823 0.022 0.000 0.985 75 V HN 0.626 nan 8.190 nan 0.000 0.454 76 P HA 0.082 nan 4.420 nan 0.000 0.272 76 P C 0.715 178.016 177.300 0.002 0.000 1.223 76 P CA -0.362 62.747 63.100 0.015 0.000 0.784 76 P CB 1.037 32.746 31.700 0.014 0.000 0.923 77 L N 2.528 123.750 121.223 -0.001 0.000 1.990 77 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 77 L C 1.567 178.431 176.870 -0.010 0.000 1.072 77 L CA 2.173 57.006 54.840 -0.012 0.000 0.755 77 L CB -1.329 40.725 42.059 -0.008 0.000 0.889 77 L HN 0.248 nan 8.230 nan 0.000 0.432 78 D N -0.514 119.884 120.400 -0.004 0.000 2.218 78 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 78 D C 2.067 178.366 176.300 -0.002 0.000 0.976 78 D CA 1.330 55.328 54.000 -0.002 0.000 0.853 78 D CB -0.020 40.781 40.800 0.001 0.000 0.939 78 D HN 0.604 nan 8.370 nan 0.000 0.481 79 E N 0.576 120.776 120.200 -0.001 0.000 2.072 79 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 79 E C 1.961 178.559 176.600 -0.003 0.000 0.982 79 E CA 0.413 56.813 56.400 0.001 0.000 0.803 79 E CB 0.046 29.748 29.700 0.004 0.000 0.755 79 E HN 0.331 nan 8.360 nan 0.000 0.453 80 E N 1.027 121.220 120.200 -0.011 0.000 2.077 80 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 80 E C 2.135 178.725 176.600 -0.017 0.000 0.989 80 E CA 0.669 57.057 56.400 -0.020 0.000 0.800 80 E CB 0.044 29.718 29.700 -0.044 0.000 0.746 80 E HN 0.170 nan 8.360 nan 0.000 0.452 81 L N 0.288 121.502 121.223 -0.015 0.000 2.046 81 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 81 L C 2.635 179.503 176.870 -0.003 0.000 1.077 81 L CA 1.075 55.910 54.840 -0.009 0.000 0.747 81 L CB -0.454 41.601 42.059 -0.007 0.000 0.896 81 L HN 0.223 nan 8.230 nan 0.000 0.432 82 A N 0.061 122.880 122.820 -0.001 0.000 1.972 82 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 82 A C 2.349 179.934 177.584 0.003 0.000 1.169 82 A CA 1.520 53.558 52.037 0.002 0.000 0.635 82 A CB -0.396 18.606 19.000 0.003 0.000 0.810 82 A HN 0.373 nan 8.150 nan 0.000 0.446 83 R N -1.277 119.224 120.500 0.002 0.000 2.100 83 R HA 0.076 4.415 4.340 -0.001 0.000 0.220 83 R C 1.828 178.131 176.300 0.005 0.000 1.091 83 R CA 1.165 57.267 56.100 0.004 0.000 0.986 83 R CB -0.153 30.149 30.300 0.004 0.000 0.888 83 R HN 0.381 nan 8.270 nan 0.000 0.444 84 V N 0.737 120.652 119.914 0.001 0.000 2.492 84 V HA -0.098 4.022 4.120 -0.001 0.000 0.241 84 V C 2.083 178.182 176.094 0.007 0.000 1.041 84 V CA 0.939 63.241 62.300 0.003 0.000 1.057 84 V CB -0.163 31.658 31.823 -0.003 0.000 0.711 84 V HN 0.144 nan 8.190 nan 0.000 0.468 85 I N 0.706 121.279 120.570 0.006 0.000 2.179 85 I HA -0.097 4.072 4.170 -0.001 0.000 0.242 85 I C -0.019 176.104 176.117 0.011 0.000 1.088 85 I CA 1.602 62.907 61.300 0.009 0.000 1.357 85 I CB -2.671 35.333 38.000 0.007 0.000 1.051 85 I HN 0.323 nan 8.210 nan 0.000 0.409 86 P HA -0.093 nan 4.420 nan 0.000 0.220 86 P C 2.294 179.602 177.300 0.013 0.000 1.148 86 P CA 1.163 64.269 63.100 0.011 0.000 0.803 86 P CB 0.036 31.742 31.700 0.009 0.000 0.782 87 L N -1.432 119.799 121.223 0.014 0.000 2.072 87 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 87 L C 2.330 179.212 176.870 0.020 0.000 1.079 87 L CA 1.131 55.980 54.840 0.016 0.000 0.752 87 L CB -0.936 41.132 42.059 0.015 0.000 0.906 87 L HN -0.141 nan 8.230 nan 0.000 0.436 88 V N 0.155 120.081 119.914 0.021 0.000 2.255 88 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 88 V C 2.365 178.475 176.094 0.027 0.000 1.051 88 V CA 1.968 64.285 62.300 0.028 0.000 1.018 88 V CB -0.531 31.309 31.823 0.027 0.000 0.641 88 V HN 0.476 nan 8.190 nan 0.000 0.445 89 E N 0.290 120.502 120.200 0.021 0.000 2.085 89 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 89 E C 2.274 178.886 176.600 0.020 0.000 0.994 89 E CA 1.397 57.808 56.400 0.019 0.000 0.801 89 E CB -0.352 29.356 29.700 0.014 0.000 0.743 89 E HN 0.613 nan 8.360 nan 0.000 0.453 90 A N 0.758 123.590 122.820 0.019 0.000 1.968 90 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 90 A C 2.070 179.668 177.584 0.023 0.000 1.169 90 A CA 0.834 52.883 52.037 0.019 0.000 0.638 90 A CB -0.248 18.762 19.000 0.016 0.000 0.812 90 A HN 0.120 nan 8.150 nan 0.000 0.446 91 L N -1.350 119.890 121.223 0.028 0.000 2.477 91 L HA 0.080 4.419 4.340 -0.001 0.000 0.220 91 L C 2.488 179.387 176.870 0.049 0.000 1.106 91 L CA 0.323 55.184 54.840 0.034 0.000 0.851 91 L CB -0.285 41.794 42.059 0.033 0.000 0.994 91 L HN 0.428 nan 8.230 nan 0.000 0.462 92 R N 1.361 121.890 120.500 0.049 0.000 2.091 92 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 92 R C -0.537 175.799 176.300 0.060 0.000 1.136 92 R CA 1.676 57.812 56.100 0.060 0.000 0.959 92 R CB -1.092 29.232 30.300 0.040 0.000 0.856 92 R HN 0.222 nan 8.270 nan 0.000 0.437 93 P HA -0.097 nan 4.420 nan 0.000 0.225 93 P C 0.852 178.182 177.300 0.050 0.000 1.148 93 P CA 1.015 64.138 63.100 0.038 0.000 0.779 93 P CB -0.043 31.673 31.700 0.027 0.000 0.780 94 L N -2.013 119.244 121.223 0.057 0.000 2.465 94 L HA -0.007 4.332 4.340 -0.001 0.000 0.224 94 L C 0.563 177.486 176.870 0.089 0.000 1.145 94 L CA 0.404 55.278 54.840 0.057 0.000 0.834 94 L CB -1.082 41.002 42.059 0.042 0.000 0.944 94 L HN 0.063 nan 8.230 nan 0.000 0.451 95 N N -0.238 118.548 118.700 0.143 0.000 2.758 95 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 95 N C -0.688 175.013 175.510 0.318 0.000 1.076 95 N CA 0.636 53.849 53.050 0.272 0.000 0.696 95 N CB -0.888 37.713 38.487 0.190 0.000 0.979 95 N HN 0.151 nan 8.380 nan 0.000 0.550 96 V N 0.174 120.183 119.914 0.158 0.000 2.680 96 V HA 0.724 4.843 4.120 -0.001 0.000 0.309 96 V C -2.182 173.790 176.094 -0.204 0.000 1.052 96 V CA -1.993 60.221 62.300 -0.143 0.000 0.908 96 V CB 1.771 33.545 31.823 -0.081 0.000 1.001 96 V HN 0.015 nan 8.190 nan 0.000 0.431 97 P HA 0.170 nan 4.420 nan 0.000 0.262 97 P C -1.011 176.272 177.300 -0.027 0.000 1.182 97 P CA 0.507 63.444 63.100 -0.272 0.000 0.761 97 P CB 0.143 31.621 31.700 -0.370 0.000 0.795 98 L N 2.537 123.814 121.223 0.089 0.000 2.280 98 L HA 0.408 4.747 4.340 -0.001 0.000 0.287 98 L C 0.656 177.566 176.870 0.067 0.000 1.023 98 L CA -0.416 54.463 54.840 0.065 0.000 0.819 98 L CB 1.488 43.594 42.059 0.079 0.000 1.212 98 L HN 0.312 nan 8.230 nan 0.000 0.420 99 S N 4.437 120.164 115.700 0.045 0.000 2.565 99 S HA 0.672 5.141 4.470 -0.001 0.000 0.290 99 S C -0.439 174.185 174.600 0.040 0.000 1.150 99 S CA -0.685 57.545 58.200 0.051 0.000 1.058 99 S CB 0.904 64.129 63.200 0.041 0.000 1.032 99 S HN 0.386 nan 8.310 nan 0.000 0.510 100 I N 4.003 124.600 120.570 0.045 0.000 2.382 100 I HA 0.303 4.472 4.170 -0.001 0.000 0.286 100 I C -0.302 175.826 176.117 0.019 0.000 1.002 100 I CA -0.669 60.649 61.300 0.030 0.000 1.135 100 I CB 1.274 39.294 38.000 0.033 0.000 1.288 100 I HN 0.673 nan 8.210 nan 0.000 0.448 101 D N 5.110 125.514 120.400 0.006 0.000 2.483 101 D HA 0.263 4.902 4.640 -0.001 0.000 0.220 101 D C -0.368 175.918 176.300 -0.022 0.000 1.173 101 D CA 0.362 54.363 54.000 0.000 0.000 0.964 101 D CB 0.452 41.260 40.800 0.013 0.000 1.046 101 D HN 0.577 nan 8.370 nan 0.000 0.517 102 T N 2.381 116.911 114.554 -0.041 0.000 2.932 102 T HA 0.284 4.633 4.350 -0.001 0.000 0.318 102 T C -0.140 174.518 174.700 -0.070 0.000 1.265 102 T CA -0.663 61.365 62.100 -0.121 0.000 1.036 102 T CB 0.526 69.315 68.868 -0.132 0.000 1.209 102 T HN 0.244 nan 8.240 nan 0.000 0.484 103 Y N 1.235 121.551 120.300 0.027 0.000 2.481 103 Y HA 0.568 5.117 4.550 -0.002 0.000 0.247 103 Y C 0.432 176.356 175.900 0.041 0.000 1.151 103 Y CA -0.721 57.408 58.100 0.048 0.000 1.238 103 Y CB -0.044 38.571 38.460 0.259 0.000 1.179 103 Y HN 0.269 nan 8.280 nan 0.000 0.524 104 K N 2.741 123.030 120.400 -0.185 0.000 2.285 104 K HA 0.208 4.527 4.320 -0.001 0.000 0.286 104 K C -2.231 174.366 176.600 -0.005 0.000 1.072 104 K CA -1.724 54.517 56.287 -0.078 0.000 0.913 104 K CB 1.241 33.626 32.500 -0.191 0.000 1.067 104 K HN -0.033 nan 8.250 nan 0.000 0.479 105 P HA -0.250 nan 4.420 nan 0.000 0.217 105 P C 0.954 178.274 177.300 0.032 0.000 1.148 105 P CA 1.181 64.314 63.100 0.056 0.000 0.828 105 P CB 0.243 31.979 31.700 0.060 0.000 0.783 106 A N -0.840 121.988 122.820 0.013 0.000 1.930 106 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 106 A C 2.273 179.857 177.584 -0.000 0.000 1.175 106 A CA 1.642 53.683 52.037 0.006 0.000 0.627 106 A CB -1.587 17.413 19.000 0.000 0.000 0.815 106 A HN 0.047 nan 8.150 nan 0.000 0.443 107 V N -0.028 119.876 119.914 -0.017 0.000 2.379 107 V HA -0.294 3.825 4.120 -0.001 0.000 0.245 107 V C 2.606 178.701 176.094 0.002 0.000 1.044 107 V CA 2.056 64.343 62.300 -0.022 0.000 1.036 107 V CB -0.787 30.999 31.823 -0.061 0.000 0.664 107 V HN 0.560 nan 8.190 nan 0.000 0.453 108 M N -0.306 119.305 119.600 0.019 0.000 2.073 108 M HA -0.257 4.222 4.480 -0.001 0.000 0.258 108 M C 2.463 178.792 176.300 0.048 0.000 1.070 108 M CA 2.268 57.601 55.300 0.054 0.000 1.103 108 M CB -0.650 32.009 32.600 0.099 0.000 1.321 108 M HN 0.201 nan 8.290 nan 0.000 0.405 109 R N 0.490 121.013 120.500 0.039 0.000 2.094 109 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 109 R C 2.155 178.468 176.300 0.022 0.000 1.137 109 R CA 2.055 58.172 56.100 0.029 0.000 0.943 109 R CB -0.347 29.967 30.300 0.023 0.000 0.850 109 R HN 0.398 nan 8.270 nan 0.000 0.433 110 A N 0.246 123.076 122.820 0.016 0.000 1.930 110 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 110 A C 2.301 179.894 177.584 0.015 0.000 1.175 110 A CA 1.447 53.491 52.037 0.012 0.000 0.627 110 A CB -0.607 18.397 19.000 0.006 0.000 0.815 110 A HN 0.563 nan 8.150 nan 0.000 0.443 111 A N -0.177 122.654 122.820 0.019 0.000 1.897 111 A HA 0.041 4.360 4.320 -0.001 0.000 0.215 111 A C 2.133 179.735 177.584 0.030 0.000 1.181 111 A CA 1.302 53.353 52.037 0.024 0.000 0.620 111 A CB -0.557 18.459 19.000 0.027 0.000 0.821 111 A HN 0.448 nan 8.150 nan 0.000 0.443 112 L N -0.720 120.523 121.223 0.033 0.000 2.083 112 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 112 L C 3.065 179.948 176.870 0.021 0.000 1.083 112 L CA 1.082 55.941 54.840 0.032 0.000 0.752 112 L CB -0.559 41.521 42.059 0.034 0.000 0.899 112 L HN 0.446 nan 8.230 nan 0.000 0.433 113 A N -0.014 122.817 122.820 0.018 0.000 1.969 113 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 113 A C 2.409 180.000 177.584 0.011 0.000 1.169 113 A CA 1.521 53.565 52.037 0.012 0.000 0.635 113 A CB -0.524 18.482 19.000 0.010 0.000 0.810 113 A HN 0.395 nan 8.150 nan 0.000 0.445 114 A N -1.905 120.923 122.820 0.014 0.000 2.167 114 A HA 0.394 4.713 4.320 -0.001 0.000 0.214 114 A C 1.690 179.285 177.584 0.017 0.000 1.151 114 A CA 1.339 53.384 52.037 0.014 0.000 0.735 114 A CB -0.716 18.294 19.000 0.016 0.000 0.802 114 A HN 1.865 nan 8.150 nan 0.000 0.467 115 G N -2.238 106.574 108.800 0.020 0.000 2.141 115 G HA2 0.207 4.166 3.960 -0.001 0.000 0.164 115 G HA3 0.207 4.166 3.960 -0.001 0.000 0.164 115 G C 0.327 175.251 174.900 0.039 0.000 1.009 115 G CA 0.084 45.197 45.100 0.021 0.000 0.677 115 G HN 1.444 nan 8.290 nan 0.000 0.508 116 A N -0.107 122.741 122.820 0.046 0.000 2.466 116 A HA 0.529 4.848 4.320 -0.001 0.000 0.238 116 A C 1.156 178.788 177.584 0.080 0.000 1.074 116 A CA 0.933 53.009 52.037 0.065 0.000 0.774 116 A CB 0.333 19.368 19.000 0.058 0.000 1.015 116 A HN 0.236 nan 8.150 nan 0.000 0.498 117 D N -0.309 120.159 120.400 0.114 0.000 2.338 117 D HA 0.165 4.804 4.640 -0.001 0.000 0.208 117 D C 0.032 176.407 176.300 0.126 0.000 0.997 117 D CA 0.723 54.810 54.000 0.144 0.000 0.880 117 D CB 0.404 41.362 40.800 0.264 0.000 0.980 117 D HN 0.400 nan 8.370 nan 0.000 0.509 118 L N 1.050 122.340 121.223 0.112 0.000 2.482 118 L HA 0.306 4.645 4.340 -0.001 0.000 0.263 118 L C -1.859 175.081 176.870 0.116 0.000 0.957 118 L CA -0.644 54.264 54.840 0.114 0.000 0.836 118 L CB 2.570 44.695 42.059 0.111 0.000 1.324 118 L HN -0.312 nan 8.230 nan 0.000 0.406 119 I N 3.601 124.266 120.570 0.158 0.000 2.339 119 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 119 I C -0.403 175.837 176.117 0.204 0.000 0.994 119 I CA -0.354 61.059 61.300 0.188 0.000 1.191 119 I CB 1.228 39.396 38.000 0.281 0.000 1.343 119 I HN 0.554 nan 8.210 nan 0.000 0.458 120 N N 5.022 123.776 118.700 0.090 0.000 2.511 120 N HA 0.201 4.941 4.740 -0.001 0.000 0.249 120 N C -1.222 174.244 175.510 -0.073 0.000 0.971 120 N CA -0.253 52.815 53.050 0.031 0.000 0.938 120 N CB 0.798 39.299 38.487 0.024 0.000 1.131 120 N HN 0.405 nan 8.380 nan 0.000 0.505 121 D N 3.473 123.745 120.400 -0.214 0.000 2.453 121 D HA 0.156 4.795 4.640 -0.001 0.000 0.238 121 D C 1.535 177.650 176.300 -0.308 0.000 1.088 121 D CA -0.670 53.122 54.000 -0.346 0.000 0.854 121 D CB 0.683 40.936 40.800 -0.913 0.000 1.076 121 D HN 0.609 nan 8.370 nan 0.000 0.533 122 I N 0.166 120.577 120.570 -0.264 0.000 2.530 122 I HA -0.007 4.162 4.170 -0.001 0.000 0.257 122 I C 0.961 176.699 176.117 -0.631 0.000 1.179 122 I CA 0.786 61.766 61.300 -0.533 0.000 1.440 122 I CB -0.140 37.480 38.000 -0.634 0.000 1.087 122 I HN 0.270 nan 8.210 nan 0.000 0.440 123 W N 1.996 123.155 121.300 -0.234 0.000 3.290 123 W HA 0.425 5.084 4.660 -0.001 0.000 0.287 123 W C 1.710 178.167 176.519 -0.103 0.000 1.288 123 W CA 0.368 57.604 57.345 -0.181 0.000 1.725 123 W CB 0.295 29.660 29.460 -0.158 0.000 1.103 123 W HN 0.342 nan 8.180 nan 0.000 0.670 124 G N 0.485 109.262 108.800 -0.038 0.000 2.273 124 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.280 124 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.280 124 G C 0.153 175.146 174.900 0.156 0.000 1.047 124 G CA -0.029 45.114 45.100 0.070 0.000 0.869 124 G HN 0.359 nan 8.290 nan 0.000 0.502 125 F N -2.973 117.055 119.950 0.129 0.000 3.093 125 F HA -0.267 4.259 4.527 -0.001 0.000 0.287 125 F C 1.764 177.612 175.800 0.081 0.000 0.882 125 F CA 1.567 59.621 58.000 0.091 0.000 1.063 125 F CB -1.633 37.389 39.000 0.036 0.000 1.097 125 F HN 0.464 nan 8.300 nan 0.000 0.604 126 R N -0.788 119.825 120.500 0.188 0.000 2.223 126 R HA 0.049 4.388 4.340 -0.001 0.000 0.198 126 R C 0.939 177.261 176.300 0.037 0.000 0.984 126 R CA 0.154 56.330 56.100 0.128 0.000 1.018 126 R CB 0.096 30.499 30.300 0.172 0.000 0.945 126 R HN 0.207 nan 8.270 nan 0.000 0.479 127 Q N 1.529 121.343 119.800 0.024 0.000 2.330 127 Q HA 0.114 4.453 4.340 -0.001 0.000 0.279 127 Q C -2.286 173.718 176.000 0.007 0.000 1.024 127 Q CA -1.753 54.024 55.803 -0.044 0.000 0.900 127 Q CB 0.292 29.029 28.738 -0.001 0.000 1.221 127 Q HN -0.028 nan 8.270 nan 0.000 0.396 128 P HA 0.013 nan 4.420 nan 0.000 0.263 128 P C 0.596 177.910 177.300 0.022 0.000 1.195 128 P CA 0.978 64.078 63.100 0.000 0.000 0.762 128 P CB 0.408 32.097 31.700 -0.018 0.000 0.799 129 G N 2.749 111.569 108.800 0.034 0.000 2.195 129 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.246 129 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.246 129 G C 1.158 176.101 174.900 0.071 0.000 0.984 129 G CA 0.411 45.536 45.100 0.042 0.000 0.633 129 G HN 0.646 nan 8.290 nan 0.000 0.525 130 A N 0.449 123.334 122.820 0.109 0.000 1.873 130 A HA 0.273 4.592 4.320 -0.001 0.000 0.215 130 A C 2.345 180.045 177.584 0.192 0.000 1.186 130 A CA 1.869 54.021 52.037 0.192 0.000 0.616 130 A CB -0.397 18.768 19.000 0.274 0.000 0.823 130 A HN 0.767 nan 8.150 nan 0.000 0.442 131 I N -0.292 120.361 120.570 0.138 0.000 2.226 131 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 131 I C 2.288 178.411 176.117 0.010 0.000 1.100 131 I CA 2.028 63.351 61.300 0.039 0.000 1.374 131 I CB -0.456 37.554 38.000 0.016 0.000 1.057 131 I HN 0.482 nan 8.210 nan 0.000 0.413 132 D N 0.932 121.348 120.400 0.027 0.000 2.144 132 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 132 D C 2.179 178.490 176.300 0.020 0.000 0.984 132 D CA 1.354 55.364 54.000 0.016 0.000 0.834 132 D CB 0.114 40.924 40.800 0.018 0.000 0.955 132 D HN 0.307 nan 8.370 nan 0.000 0.465 133 A N -0.035 122.810 122.820 0.041 0.000 1.972 133 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 133 A C 2.266 179.872 177.584 0.037 0.000 1.169 133 A CA 1.878 53.942 52.037 0.045 0.000 0.635 133 A CB -0.593 18.448 19.000 0.070 0.000 0.810 133 A HN 0.414 nan 8.150 nan 0.000 0.446 134 V N -2.101 117.827 119.914 0.024 0.000 3.643 134 V HA 0.099 4.218 4.120 -0.001 0.000 0.280 134 V C 1.905 177.965 176.094 -0.057 0.000 1.351 134 V CA 0.831 63.123 62.300 -0.014 0.000 1.073 134 V CB -0.535 31.259 31.823 -0.049 0.000 0.863 134 V HN 0.585 nan 8.190 nan 0.000 0.436 135 R N 1.312 121.782 120.500 -0.049 0.000 2.096 135 R HA 0.022 4.361 4.340 -0.001 0.000 0.235 135 R C 0.462 176.740 176.300 -0.036 0.000 1.127 135 R CA 1.559 57.627 56.100 -0.055 0.000 0.968 135 R CB -1.131 29.144 30.300 -0.041 0.000 0.861 135 R HN 0.477 nan 8.270 nan 0.000 0.440 136 D N 0.406 120.794 120.400 -0.022 0.000 2.313 136 D HA 0.453 5.092 4.640 -0.001 0.000 0.247 136 D C 0.892 177.185 176.300 -0.013 0.000 1.094 136 D CA 1.168 55.159 54.000 -0.015 0.000 0.925 136 D CB 1.138 41.933 40.800 -0.008 0.000 1.188 136 D HN 0.416 nan 8.370 nan 0.000 0.430 137 G N 1.599 110.392 108.800 -0.011 0.000 2.568 137 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.222 137 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.222 137 G C 0.071 174.966 174.900 -0.008 0.000 1.321 137 G CA -0.442 44.653 45.100 -0.009 0.000 0.893 137 G HN 0.518 nan 8.290 nan 0.000 0.569 138 N N 0.546 119.244 118.700 -0.003 0.000 2.241 138 N HA 0.235 4.974 4.740 -0.001 0.000 0.238 138 N C 0.787 176.309 175.510 0.020 0.000 1.244 138 N CA 0.637 53.689 53.050 0.003 0.000 0.880 138 N CB 0.885 39.370 38.487 -0.003 0.000 1.179 138 N HN 1.066 nan 8.380 nan 0.000 0.513 139 S N -0.044 115.669 115.700 0.023 0.000 2.560 139 S HA 0.310 4.779 4.470 -0.001 0.000 0.284 139 S C 0.990 175.622 174.600 0.053 0.000 1.327 139 S CA -0.528 57.699 58.200 0.046 0.000 1.055 139 S CB 1.130 64.359 63.200 0.049 0.000 0.868 139 S HN 0.210 nan 8.310 nan 0.000 0.506 140 G N 1.411 110.262 108.800 0.084 0.000 2.544 140 G HA2 0.487 4.446 3.960 -0.001 0.000 0.242 140 G HA3 0.487 4.446 3.960 -0.001 0.000 0.242 140 G C -0.737 174.224 174.900 0.101 0.000 1.247 140 G CA -0.858 44.300 45.100 0.097 0.000 0.840 140 G HN 0.785 nan 8.290 nan 0.000 0.578 141 L N 1.080 122.362 121.223 0.098 0.000 2.406 141 L HA 0.311 4.651 4.340 -0.001 0.000 0.272 141 L C -0.471 176.527 176.870 0.215 0.000 0.980 141 L CA -0.821 54.104 54.840 0.143 0.000 0.831 141 L CB 2.169 44.149 42.059 -0.133 0.000 1.253 141 L HN 0.551 nan 8.230 nan 0.000 0.406 142 C N 3.899 123.374 119.300 0.291 0.000 2.223 142 C HA 0.743 5.202 4.460 -0.001 0.000 0.324 142 C C 0.866 176.010 174.990 0.258 0.000 1.196 142 C CA -0.553 58.589 59.018 0.207 0.000 1.628 142 C CB -0.177 27.630 27.740 0.110 0.000 2.229 142 C HN 0.839 nan 8.230 nan 0.000 0.486 143 A N 8.117 131.091 122.820 0.258 0.000 2.316 143 A HA 0.523 4.842 4.320 -0.001 0.000 0.311 143 A C -0.067 177.568 177.584 0.085 0.000 1.339 143 A CA -0.182 51.984 52.037 0.215 0.000 0.960 143 A CB 0.178 19.306 19.000 0.215 0.000 1.152 143 A HN 0.993 nan 8.150 nan 0.000 0.547 144 M N 2.996 122.592 119.600 -0.006 0.000 2.342 144 M HA 0.218 4.697 4.480 -0.001 0.000 0.332 144 M C -0.128 176.171 176.300 -0.002 0.000 1.166 144 M CA -0.488 54.768 55.300 -0.074 0.000 1.086 144 M CB 0.828 33.265 32.600 -0.271 0.000 1.541 144 M HN 0.847 nan 8.290 nan 0.000 0.462 145 H N 5.743 124.720 119.070 -0.154 0.000 2.668 145 H HA 0.376 4.931 4.556 -0.001 0.000 0.303 145 H C -1.770 173.271 175.328 -0.479 0.000 1.074 145 H CA -0.011 55.823 56.048 -0.356 0.000 1.406 145 H CB 0.920 30.498 29.762 -0.306 0.000 1.442 145 H HN 0.784 nan 8.280 nan 0.000 0.482 146 M N 6.692 125.658 119.600 -1.057 0.000 2.327 146 M HA 0.214 4.693 4.480 -0.001 0.000 0.298 146 M C -1.757 173.969 176.300 -0.956 0.000 1.065 146 M CA -1.211 53.571 55.300 -0.863 0.000 0.916 146 M CB 1.691 33.746 32.600 -0.908 0.000 1.630 146 M HN 0.475 nan 8.290 nan 0.000 0.442 147 L N 5.481 126.367 121.223 -0.561 0.000 2.315 147 L HA 0.848 5.187 4.340 -0.001 0.000 0.283 147 L C -0.136 176.625 176.870 -0.182 0.000 1.089 147 L CA 0.949 55.593 54.840 -0.327 0.000 0.833 147 L CB 0.364 42.356 42.059 -0.112 0.000 1.170 147 L HN 0.855 nan 8.230 nan 0.000 0.442 148 G N 3.834 112.595 108.800 -0.066 0.000 2.321 148 G HA2 0.182 4.141 3.960 -0.001 0.000 0.296 148 G HA3 0.182 4.141 3.960 -0.001 0.000 0.296 148 G C -1.655 173.398 174.900 0.256 0.000 1.287 148 G CA -0.735 44.441 45.100 0.127 0.000 0.846 148 G HN 0.552 nan 8.290 nan 0.000 0.508 149 E N 0.608 120.950 120.200 0.238 0.000 2.073 149 E HA 0.477 4.826 4.350 -0.001 0.000 0.269 149 E C -1.716 174.722 176.600 -0.270 0.000 0.917 149 E CA -2.213 54.204 56.400 0.028 0.000 0.757 149 E CB 2.066 31.761 29.700 -0.009 0.000 1.111 149 E HN 0.046 nan 8.360 nan 0.000 0.410 150 P HA -0.192 nan 4.420 nan 0.000 0.216 150 P C 1.086 177.945 177.300 -0.734 0.000 1.150 150 P CA 1.016 63.430 63.100 -1.142 0.000 0.837 150 P CB 0.259 31.591 31.700 -0.615 0.000 0.786 151 Q N -0.718 118.854 119.800 -0.380 0.000 2.084 151 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 151 Q C 1.484 177.352 176.000 -0.221 0.000 0.978 151 Q CA 2.254 57.908 55.803 -0.249 0.000 0.844 151 Q CB -0.333 28.317 28.738 -0.147 0.000 0.898 151 Q HN 0.316 nan 8.270 nan 0.000 0.426 152 T N -3.362 111.073 114.554 -0.198 0.000 3.069 152 T HA 0.237 4.586 4.350 -0.001 0.000 0.252 152 T C 0.687 175.314 174.700 -0.121 0.000 1.053 152 T CA 0.039 62.066 62.100 -0.123 0.000 0.964 152 T CB 0.080 68.910 68.868 -0.064 0.000 1.005 152 T HN 0.295 nan 8.240 nan 0.000 0.532 153 M N 0.833 120.280 119.600 -0.255 0.000 2.393 153 M HA -0.154 4.325 4.480 -0.001 0.000 0.201 153 M C -0.822 175.605 176.300 0.212 0.000 0.403 153 M CA 0.473 55.710 55.300 -0.105 0.000 0.471 153 M CB -1.269 31.243 32.600 -0.146 0.000 1.669 153 M HN 0.299 nan 8.290 nan 0.000 0.864 154 Q N 0.609 120.515 119.800 0.177 0.000 2.290 154 Q HA 0.574 4.913 4.340 -0.001 0.000 0.259 154 Q C -0.083 176.037 176.000 0.200 0.000 0.941 154 Q CA -0.433 55.460 55.803 0.151 0.000 0.912 154 Q CB 1.669 30.446 28.738 0.065 0.000 1.244 154 Q HN 0.277 nan 8.270 nan 0.000 0.441 155 V N 1.321 121.306 119.914 0.118 0.000 2.740 155 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 155 V C 0.983 177.093 176.094 0.027 0.000 1.054 155 V CA -0.244 62.083 62.300 0.045 0.000 1.106 155 V CB 0.546 32.372 31.823 0.004 0.000 0.957 155 V HN 0.819 nan 8.190 nan 0.000 0.486 156 G N 1.758 110.557 108.800 -0.001 0.000 2.462 156 G HA2 0.509 4.468 3.960 -0.001 0.000 0.319 156 G HA3 0.509 4.468 3.960 -0.001 0.000 0.319 156 G C -0.510 174.370 174.900 -0.035 0.000 1.171 156 G CA -0.455 44.633 45.100 -0.021 0.000 0.920 156 G HN 0.740 nan 8.290 nan 0.000 0.499 157 E N 0.358 120.534 120.200 -0.042 0.000 2.392 157 E HA 0.294 4.643 4.350 -0.001 0.000 0.264 157 E C -2.045 174.509 176.600 -0.077 0.000 1.024 157 E CA -1.209 55.166 56.400 -0.041 0.000 0.903 157 E CB 0.527 30.205 29.700 -0.037 0.000 0.963 157 E HN 0.082 nan 8.360 nan 0.000 0.432 158 P HA 0.084 nan 4.420 nan 0.000 0.264 158 P C -1.209 175.977 177.300 -0.191 0.000 1.193 158 P CA 0.471 63.532 63.100 -0.064 0.000 0.763 158 P CB 0.438 32.196 31.700 0.098 0.000 0.810 159 D N 2.442 122.518 120.400 -0.541 0.000 2.419 159 D HA 0.305 4.945 4.640 -0.001 0.000 0.219 159 D C -1.798 174.071 176.300 -0.717 0.000 1.349 159 D CA -0.225 53.520 54.000 -0.424 0.000 0.964 159 D CB 0.194 40.825 40.800 -0.281 0.000 1.463 159 D HN 0.110 nan 8.370 nan 0.000 0.573 160 Y N 0.690 120.993 120.300 0.004 0.000 2.588 160 Y HA 0.601 5.150 4.550 -0.001 0.000 0.343 160 Y C 1.138 177.038 175.900 -0.000 0.000 1.065 160 Y CA -0.786 57.314 58.100 -0.001 0.000 1.038 160 Y CB 1.942 40.392 38.460 -0.017 0.000 1.297 160 Y HN 0.274 nan 8.280 nan 0.000 0.467 161 G N -0.277 108.623 108.800 0.166 0.000 2.583 161 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.215 161 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.215 161 G C -0.579 174.374 174.900 0.088 0.000 1.481 161 G CA 0.468 45.627 45.100 0.097 0.000 0.948 161 G HN 0.509 nan 8.290 nan 0.000 0.511 162 D N -0.159 120.276 120.400 0.058 0.000 2.359 162 D HA 0.272 4.911 4.640 -0.001 0.000 0.230 162 D C 1.267 177.549 176.300 -0.031 0.000 1.118 162 D CA -0.517 53.490 54.000 0.013 0.000 0.844 162 D CB 1.618 42.416 40.800 -0.003 0.000 1.059 162 D HN -0.030 nan 8.370 nan 0.000 0.493 163 V N 4.507 124.347 119.914 -0.123 0.000 2.392 163 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 163 V C 1.886 177.762 176.094 -0.364 0.000 1.059 163 V CA 1.871 63.913 62.300 -0.430 0.000 1.051 163 V CB -0.084 31.308 31.823 -0.718 0.000 0.658 163 V HN 0.562 nan 8.190 nan 0.000 0.455 164 V N 0.033 119.812 119.914 -0.224 0.000 2.261 164 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 164 V C 2.589 178.603 176.094 -0.134 0.000 1.047 164 V CA 2.812 65.004 62.300 -0.181 0.000 1.015 164 V CB -1.232 30.523 31.823 -0.114 0.000 0.642 164 V HN 0.647 nan 8.190 nan 0.000 0.446 165 T N -0.410 114.097 114.554 -0.080 0.000 2.746 165 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 165 T C 1.653 176.343 174.700 -0.018 0.000 1.039 165 T CA 1.651 63.731 62.100 -0.034 0.000 1.142 165 T CB -0.398 68.467 68.868 -0.006 0.000 0.866 165 T HN 0.474 nan 8.240 nan 0.000 0.444 166 D N 0.835 121.225 120.400 -0.016 0.000 2.117 166 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 166 D C 2.281 178.576 176.300 -0.008 0.000 0.987 166 D CA 0.630 54.660 54.000 0.051 0.000 0.829 166 D CB -0.616 40.291 40.800 0.180 0.000 0.961 166 D HN 0.193 nan 8.370 nan 0.000 0.460 167 V N 0.868 120.643 119.914 -0.230 0.000 2.261 167 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 167 V C 2.598 178.660 176.094 -0.053 0.000 1.047 167 V CA 1.698 63.776 62.300 -0.370 0.000 1.015 167 V CB -0.433 31.054 31.823 -0.561 0.000 0.642 167 V HN 0.129 nan 8.190 nan 0.000 0.446 168 R N -0.018 120.451 120.500 -0.053 0.000 2.083 168 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 168 R C 2.066 178.399 176.300 0.054 0.000 1.137 168 R CA 2.246 58.349 56.100 0.006 0.000 0.951 168 R CB -0.411 29.886 30.300 -0.005 0.000 0.851 168 R HN 0.522 nan 8.270 nan 0.000 0.434 169 D N -0.241 120.201 120.400 0.068 0.000 2.144 169 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 169 D C 1.564 177.935 176.300 0.118 0.000 0.984 169 D CA 1.063 55.112 54.000 0.082 0.000 0.834 169 D CB -0.339 40.513 40.800 0.085 0.000 0.955 169 D HN 0.226 nan 8.370 nan 0.000 0.465 170 F N 1.326 121.304 119.950 0.047 0.000 2.102 170 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 170 F C 2.114 177.943 175.800 0.048 0.000 1.105 170 F CA 1.201 59.253 58.000 0.087 0.000 1.239 170 F CB -0.278 38.854 39.000 0.220 0.000 0.991 170 F HN -0.125 nan 8.300 nan 0.000 0.474 171 L N -0.065 121.237 121.223 0.131 0.000 2.141 171 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 171 L C 2.800 179.576 176.870 -0.157 0.000 1.094 171 L CA 0.971 55.793 54.840 -0.030 0.000 0.763 171 L CB -1.173 40.913 42.059 0.046 0.000 0.908 171 L HN 0.266 nan 8.230 nan 0.000 0.437 172 A N 0.209 122.982 122.820 -0.078 0.000 1.908 172 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 172 A C 2.532 180.048 177.584 -0.112 0.000 1.181 172 A CA 1.830 53.828 52.037 -0.065 0.000 0.627 172 A CB -0.660 18.344 19.000 0.006 0.000 0.818 172 A HN 0.399 nan 8.150 nan 0.000 0.445 173 A N -0.702 122.026 122.820 -0.153 0.000 1.930 173 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 173 A C 2.182 179.629 177.584 -0.229 0.000 1.175 173 A CA 1.390 53.326 52.037 -0.169 0.000 0.627 173 A CB -0.346 18.554 19.000 -0.166 0.000 0.815 173 A HN 0.375 nan 8.150 nan 0.000 0.443 174 R N -0.034 120.251 120.500 -0.358 0.000 2.066 174 R HA 0.028 4.367 4.340 -0.001 0.000 0.232 174 R C 2.409 178.591 176.300 -0.196 0.000 1.131 174 R CA 1.422 57.347 56.100 -0.293 0.000 0.955 174 R CB -1.584 28.503 30.300 -0.355 0.000 0.851 174 R HN 0.491 nan 8.270 nan 0.000 0.432 175 A N 1.141 123.811 122.820 -0.249 0.000 1.908 175 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 175 A C 2.234 179.745 177.584 -0.122 0.000 1.181 175 A CA 1.897 53.773 52.037 -0.269 0.000 0.627 175 A CB -0.460 18.227 19.000 -0.522 0.000 0.818 175 A HN 0.288 nan 8.150 nan 0.000 0.445 176 Q N -0.299 119.447 119.800 -0.090 0.000 2.079 176 Q HA 0.001 4.340 4.340 -0.001 0.000 0.200 176 Q C 2.049 178.020 176.000 -0.049 0.000 0.974 176 Q CA 2.084 57.863 55.803 -0.040 0.000 0.840 176 Q CB -0.606 28.113 28.738 -0.030 0.000 0.898 176 Q HN 0.562 nan 8.270 nan 0.000 0.430 177 A N 0.043 122.820 122.820 -0.071 0.000 1.902 177 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 177 A C 2.097 179.644 177.584 -0.061 0.000 1.181 177 A CA 1.414 53.417 52.037 -0.058 0.000 0.623 177 A CB -0.758 18.207 19.000 -0.058 0.000 0.818 177 A HN 0.449 nan 8.150 nan 0.000 0.443 178 L N -1.084 120.085 121.223 -0.091 0.000 2.017 178 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 178 L C 2.871 179.697 176.870 -0.074 0.000 1.073 178 L CA 1.577 56.346 54.840 -0.118 0.000 0.745 178 L CB -0.450 41.495 42.059 -0.191 0.000 0.894 178 L HN 0.335 nan 8.230 nan 0.000 0.432 179 R N -0.217 120.256 120.500 -0.044 0.000 2.092 179 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 179 R C 1.853 178.143 176.300 -0.016 0.000 1.119 179 R CA 1.312 57.403 56.100 -0.014 0.000 0.970 179 R CB -0.413 29.898 30.300 0.019 0.000 0.864 179 R HN 0.345 nan 8.270 nan 0.000 0.440 180 D N 0.758 121.146 120.400 -0.020 0.000 2.182 180 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 180 D C 1.397 177.686 176.300 -0.019 0.000 0.986 180 D CA 1.373 55.363 54.000 -0.016 0.000 0.847 180 D CB -0.045 40.744 40.800 -0.017 0.000 0.942 180 D HN 0.268 nan 8.370 nan 0.000 0.467 181 A N -0.726 122.077 122.820 -0.028 0.000 2.251 181 A HA 0.448 4.767 4.320 -0.001 0.000 0.209 181 A C 1.721 179.288 177.584 -0.028 0.000 1.187 181 A CA 1.010 53.030 52.037 -0.028 0.000 0.823 181 A CB 0.026 19.003 19.000 -0.038 0.000 0.846 181 A HN 0.249 nan 8.150 nan 0.000 0.486 182 G N -1.758 107.027 108.800 -0.025 0.000 2.179 182 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 182 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 182 G C 0.166 175.052 174.900 -0.024 0.000 0.990 182 G CA -0.052 45.036 45.100 -0.020 0.000 0.646 182 G HN 0.707 nan 8.290 nan 0.000 0.517 183 V N 2.021 121.913 119.914 -0.036 0.000 2.529 183 V HA 0.507 4.627 4.120 -0.001 0.000 0.292 183 V C 1.293 177.381 176.094 -0.010 0.000 1.028 183 V CA 0.146 62.422 62.300 -0.040 0.000 1.074 183 V CB 0.845 32.619 31.823 -0.082 0.000 0.958 183 V HN 1.174 nan 8.190 nan 0.000 0.481 184 A N 4.712 127.532 122.820 -0.000 0.000 2.511 184 A HA 0.500 4.819 4.320 -0.001 0.000 0.242 184 A C 1.591 179.205 177.584 0.049 0.000 1.069 184 A CA 0.325 52.373 52.037 0.018 0.000 0.763 184 A CB 0.314 19.321 19.000 0.013 0.000 1.001 184 A HN 1.337 nan 8.150 nan 0.000 0.498 185 A N 1.703 124.564 122.820 0.069 0.000 1.978 185 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 185 A C 1.865 179.528 177.584 0.132 0.000 1.170 185 A CA 1.730 53.853 52.037 0.144 0.000 0.636 185 A CB -0.533 18.504 19.000 0.062 0.000 0.810 185 A HN 0.978 nan 8.150 nan 0.000 0.448 186 E N -0.005 120.232 120.200 0.061 0.000 2.268 186 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 186 E C 1.699 178.354 176.600 0.092 0.000 0.995 186 E CA 1.012 57.446 56.400 0.058 0.000 0.836 186 E CB -0.320 29.397 29.700 0.029 0.000 0.763 186 E HN 0.647 nan 8.360 nan 0.000 0.491 187 R N 0.406 120.958 120.500 0.086 0.000 2.299 187 R HA 0.247 4.586 4.340 -0.001 0.000 0.197 187 R C 0.477 176.838 176.300 0.101 0.000 0.971 187 R CA 0.224 56.370 56.100 0.077 0.000 1.030 187 R CB 0.122 30.441 30.300 0.032 0.000 0.932 187 R HN 0.194 nan 8.270 nan 0.000 0.477 188 I N 1.154 121.819 120.570 0.159 0.000 2.354 188 I HA 0.179 4.348 4.170 -0.001 0.000 0.292 188 I C 0.303 176.563 176.117 0.239 0.000 0.989 188 I CA -0.915 60.476 61.300 0.153 0.000 1.188 188 I CB 1.307 39.369 38.000 0.104 0.000 1.342 188 I HN 0.106 nan 8.210 nan 0.000 0.457 189 C N 5.424 124.818 119.300 0.158 0.000 2.630 189 C HA 0.926 5.385 4.460 -0.001 0.000 0.346 189 C C 0.002 175.037 174.990 0.075 0.000 1.245 189 C CA -0.649 58.459 59.018 0.149 0.000 1.804 189 C CB 1.170 28.987 27.740 0.128 0.000 2.279 189 C HN 0.657 nan 8.230 nan 0.000 0.498 190 V N -1.051 118.899 119.914 0.059 0.000 3.001 190 V HA 0.870 4.989 4.120 -0.001 0.000 0.314 190 V C -1.438 174.666 176.094 0.017 0.000 1.099 190 V CA -0.159 62.154 62.300 0.022 0.000 0.989 190 V CB 1.884 33.703 31.823 -0.007 0.000 1.040 190 V HN 1.120 nan 8.190 nan 0.000 0.434 191 D N 2.363 122.763 120.400 -0.000 0.000 2.890 191 D HA 0.487 5.126 4.640 -0.001 0.000 0.233 191 D C -2.392 173.855 176.300 -0.088 0.000 1.306 191 D CA -1.620 52.360 54.000 -0.034 0.000 0.929 191 D CB 3.025 43.809 40.800 -0.026 0.000 1.512 191 D HN 0.385 nan 8.370 nan 0.000 0.568 192 P HA 0.129 nan 4.420 nan 0.000 0.237 192 P C 0.703 177.798 177.300 -0.341 0.000 1.178 192 P CA 0.640 63.539 63.100 -0.335 0.000 0.766 192 P CB 0.095 31.459 31.700 -0.560 0.000 0.876 193 G N 0.333 108.984 108.800 -0.249 0.000 2.385 193 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.294 193 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.294 193 G C -0.302 174.651 174.900 0.088 0.000 1.070 193 G CA -0.674 44.380 45.100 -0.078 0.000 1.172 193 G HN 0.118 nan 8.290 nan 0.000 0.516 194 F N 0.115 120.137 119.950 0.120 0.000 2.612 194 F HA 0.341 4.868 4.527 -0.001 0.000 0.389 194 F C 1.800 177.639 175.800 0.065 0.000 1.055 194 F CA 1.831 59.855 58.000 0.040 0.000 1.232 194 F CB 0.780 39.752 39.000 -0.048 0.000 1.044 194 F HN 1.096 nan 8.300 nan 0.000 0.560 195 G N 2.694 111.574 108.800 0.133 0.000 2.159 195 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.256 195 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.256 195 G C -0.177 174.578 174.900 -0.242 0.000 0.977 195 G CA -0.552 44.502 45.100 -0.076 0.000 0.652 195 G HN 0.491 nan 8.290 nan 0.000 0.531 196 F N 1.052 120.971 119.950 -0.052 0.000 2.310 196 F HA 0.528 5.055 4.527 -0.001 0.000 0.365 196 F C 1.296 177.045 175.800 -0.085 0.000 1.080 196 F CA 0.130 58.061 58.000 -0.114 0.000 1.187 196 F CB 1.354 40.229 39.000 -0.208 0.000 1.465 196 F HN 0.704 nan 8.300 nan 0.000 0.496 197 G N 1.942 110.787 108.800 0.076 0.000 2.171 197 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.238 197 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.238 197 G C -0.255 174.763 174.900 0.197 0.000 1.039 197 G CA -0.480 44.670 45.100 0.083 0.000 0.759 197 G HN 0.464 nan 8.290 nan 0.000 0.501 198 K N -0.110 120.381 120.400 0.151 0.000 2.316 198 K HA 0.775 5.095 4.320 -0.001 0.000 0.251 198 K C 0.513 177.181 176.600 0.113 0.000 0.934 198 K CA 0.107 56.497 56.287 0.173 0.000 0.802 198 K CB 1.856 34.399 32.500 0.072 0.000 1.171 198 K HN 0.746 nan 8.250 nan 0.000 0.426 199 A N 2.042 124.939 122.820 0.128 0.000 2.546 199 A HA 0.012 4.331 4.320 -0.001 0.000 0.243 199 A C 1.357 178.986 177.584 0.076 0.000 1.063 199 A CA -0.048 52.041 52.037 0.088 0.000 0.757 199 A CB 0.221 19.276 19.000 0.091 0.000 0.991 199 A HN 0.724 nan 8.150 nan 0.000 0.503 200 V N 3.432 123.383 119.914 0.063 0.000 2.380 200 V HA -0.189 3.930 4.120 -0.001 0.000 0.251 200 V C 1.838 178.002 176.094 0.115 0.000 1.063 200 V CA 3.034 65.370 62.300 0.061 0.000 1.055 200 V CB -0.264 31.585 31.823 0.044 0.000 0.657 200 V HN 0.688 nan 8.190 nan 0.000 0.455 201 V N -0.740 119.267 119.914 0.155 0.000 2.743 201 V HA 0.035 4.154 4.120 -0.001 0.000 0.237 201 V C 2.185 178.438 176.094 0.264 0.000 1.113 201 V CA 1.342 63.816 62.300 0.289 0.000 1.141 201 V CB -0.231 31.698 31.823 0.177 0.000 0.873 201 V HN 0.572 nan 8.190 nan 0.000 0.486 202 D N 0.792 121.278 120.400 0.142 0.000 2.106 202 D HA -0.219 4.420 4.640 -0.001 0.000 0.191 202 D C 1.721 178.077 176.300 0.093 0.000 0.997 202 D CA 1.957 56.021 54.000 0.107 0.000 0.834 202 D CB -0.032 40.811 40.800 0.072 0.000 0.956 202 D HN 0.379 nan 8.370 nan 0.000 0.448 203 D N -0.605 119.833 120.400 0.064 0.000 2.120 203 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 203 D C 1.878 178.165 176.300 -0.021 0.000 0.972 203 D CA 0.514 54.504 54.000 -0.016 0.000 0.837 203 D CB -0.458 40.323 40.800 -0.032 0.000 0.989 203 D HN 0.227 nan 8.370 nan 0.000 0.469 204 N N 0.284 118.999 118.700 0.025 0.000 2.104 204 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 204 N C 1.843 177.348 175.510 -0.007 0.000 1.024 204 N CA 0.892 53.967 53.050 0.041 0.000 0.853 204 N CB -0.462 38.004 38.487 -0.036 0.000 1.008 204 N HN 0.323 nan 8.380 nan 0.000 0.424 205 Y N 1.081 121.436 120.300 0.090 0.000 2.395 205 Y HA 0.106 4.655 4.550 -0.001 0.000 0.293 205 Y C 2.340 178.268 175.900 0.046 0.000 1.123 205 Y CA 0.575 58.709 58.100 0.057 0.000 1.227 205 Y CB -0.368 38.102 38.460 0.016 0.000 1.012 205 Y HN 0.036 nan 8.280 nan 0.000 0.552 206 A N 0.179 123.081 122.820 0.136 0.000 1.877 206 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 206 A C 2.173 179.770 177.584 0.022 0.000 1.186 206 A CA 1.532 53.601 52.037 0.053 0.000 0.620 206 A CB -1.026 17.972 19.000 -0.002 0.000 0.822 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 L N -1.135 120.087 121.223 -0.001 0.000 2.083 207 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 207 L C 2.537 179.482 176.870 0.125 0.000 1.083 207 L CA 0.993 55.807 54.840 -0.042 0.000 0.752 207 L CB -0.476 41.431 42.059 -0.253 0.000 0.899 207 L HN 0.443 nan 8.230 nan 0.000 0.433 208 L N 0.118 121.504 121.223 0.272 0.000 2.072 208 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 208 L C 2.623 179.550 176.870 0.096 0.000 1.079 208 L CA 1.974 56.936 54.840 0.204 0.000 0.752 208 L CB -0.844 41.211 42.059 -0.006 0.000 0.906 208 L HN 0.125 nan 8.230 nan 0.000 0.436 209 A N -0.548 122.327 122.820 0.092 0.000 1.933 209 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 209 A C 1.997 179.595 177.584 0.024 0.000 1.175 209 A CA 1.544 53.616 52.037 0.059 0.000 0.628 209 A CB -0.880 18.159 19.000 0.065 0.000 0.814 209 A HN 0.530 nan 8.150 nan 0.000 0.444 210 A N -1.303 121.525 122.820 0.013 0.000 2.610 210 A HA 0.507 4.826 4.320 -0.001 0.000 0.286 210 A C 1.331 178.894 177.584 -0.035 0.000 1.306 210 A CA -0.002 52.023 52.037 -0.019 0.000 0.942 210 A CB -0.424 18.559 19.000 -0.029 0.000 1.112 210 A HN 0.403 nan 8.150 nan 0.000 0.527 211 L N 1.209 122.423 121.223 -0.016 0.000 2.034 211 L HA -0.123 4.216 4.340 -0.001 0.000 0.217 211 L C -0.556 176.274 176.870 -0.066 0.000 1.077 211 L CA 3.067 57.896 54.840 -0.019 0.000 0.769 211 L CB -0.763 41.309 42.059 0.022 0.000 0.890 211 L HN 0.291 nan 8.230 nan 0.000 0.435 212 P HA -0.125 nan 4.420 nan 0.000 0.220 212 P C 0.666 177.910 177.300 -0.094 0.000 1.148 212 P CA 1.399 64.399 63.100 -0.166 0.000 0.803 212 P CB -0.152 31.374 31.700 -0.290 0.000 0.782 213 D N -0.675 119.681 120.400 -0.073 0.000 2.363 213 D HA -0.053 4.586 4.640 -0.001 0.000 0.220 213 D C 1.750 178.023 176.300 -0.045 0.000 0.994 213 D CA 1.186 55.158 54.000 -0.047 0.000 0.890 213 D CB -0.492 40.281 40.800 -0.045 0.000 0.906 213 D HN 0.312 nan 8.370 nan 0.000 0.530 214 T N -2.193 112.326 114.554 -0.060 0.000 3.088 214 T HA 0.248 4.597 4.350 -0.001 0.000 0.259 214 T C 0.904 175.587 174.700 -0.029 0.000 1.122 214 T CA -0.102 61.953 62.100 -0.075 0.000 1.095 214 T CB 0.214 69.007 68.868 -0.126 0.000 0.930 214 T HN 0.027 nan 8.240 nan 0.000 0.508 215 A N 3.383 126.208 122.820 0.009 0.000 2.274 215 A HA 0.708 5.027 4.320 -0.001 0.000 0.309 215 A C -2.297 175.351 177.584 0.106 0.000 1.226 215 A CA -1.951 50.129 52.037 0.071 0.000 0.853 215 A CB 0.809 19.872 19.000 0.105 0.000 1.146 215 A HN 0.292 nan 8.150 nan 0.000 0.518 216 P HA 0.453 nan 4.420 nan 0.000 0.279 216 P C -0.314 177.149 177.300 0.271 0.000 1.282 216 P CA -0.299 62.907 63.100 0.176 0.000 0.788 216 P CB 0.928 32.717 31.700 0.148 0.000 1.139 217 A N 0.938 123.867 122.820 0.181 0.000 2.309 217 A HA 0.383 4.702 4.320 -0.001 0.000 0.298 217 A C 0.560 178.143 177.584 -0.001 0.000 1.165 217 A CA -0.561 51.518 52.037 0.070 0.000 0.821 217 A CB 0.036 19.060 19.000 0.040 0.000 1.102 217 A HN 0.411 nan 8.150 nan 0.000 0.500 218 R N 1.847 122.147 120.500 -0.332 0.000 2.726 218 R HA 0.198 4.537 4.340 -0.001 0.000 0.272 218 R C -1.580 174.631 176.300 -0.147 0.000 1.097 218 R CA -1.330 54.495 56.100 -0.459 0.000 1.198 218 R CB 0.083 30.023 30.300 -0.599 0.000 1.114 218 R HN 0.462 nan 8.270 nan 0.000 0.550 219 P HA -0.171 nan 4.420 nan 0.000 0.218 219 P C 0.306 177.581 177.300 -0.043 0.000 1.148 219 P CA 1.289 64.367 63.100 -0.037 0.000 0.822 219 P CB 0.067 31.755 31.700 -0.019 0.000 0.784 220 D N -1.637 118.724 120.400 -0.064 0.000 2.371 220 D HA -0.002 4.637 4.640 -0.001 0.000 0.221 220 D C 1.489 177.764 176.300 -0.041 0.000 0.986 220 D CA 1.087 55.058 54.000 -0.048 0.000 0.899 220 D CB -0.957 39.812 40.800 -0.052 0.000 0.902 220 D HN 0.263 nan 8.370 nan 0.000 0.530 221 G N -0.084 108.687 108.800 -0.048 0.000 2.194 221 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.236 221 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.236 221 G C 0.279 175.165 174.900 -0.024 0.000 0.987 221 G CA -0.093 44.992 45.100 -0.026 0.000 0.635 221 G HN 0.465 nan 8.290 nan 0.000 0.520 222 R N 0.857 121.326 120.500 -0.052 0.000 2.441 222 R HA 0.626 4.965 4.340 -0.001 0.000 0.284 222 R C 0.891 177.155 176.300 -0.059 0.000 1.070 222 R CA 0.134 56.212 56.100 -0.038 0.000 1.047 222 R CB 0.888 31.152 30.300 -0.059 0.000 1.016 222 R HN 0.520 nan 8.270 nan 0.000 0.477 223 A N 2.873 125.714 122.820 0.035 0.000 2.498 223 A HA 0.041 4.360 4.320 -0.001 0.000 0.239 223 A C -0.603 176.990 177.584 0.016 0.000 1.068 223 A CA -0.078 52.000 52.037 0.068 0.000 0.766 223 A CB -0.023 19.078 19.000 0.169 0.000 1.003 223 A HN 0.603 nan 8.150 nan 0.000 0.497 224 Y N 2.406 122.743 120.300 0.061 0.000 2.702 224 Y HA 0.139 4.688 4.550 -0.002 0.000 0.336 224 Y C -1.374 174.556 175.900 0.049 0.000 1.235 224 Y CA -0.606 57.525 58.100 0.051 0.000 1.492 224 Y CB 0.014 38.498 38.460 0.039 0.000 1.308 224 Y HN 0.496 nan 8.280 nan 0.000 0.589 225 P HA 0.141 nan 4.420 nan 0.000 0.271 225 P C -0.614 176.697 177.300 0.018 0.000 1.218 225 P CA 0.138 63.255 63.100 0.028 0.000 0.780 225 P CB 0.976 32.635 31.700 -0.068 0.000 0.901 226 I N 2.575 123.117 120.570 -0.046 0.000 2.354 226 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 226 I C 0.484 176.564 176.117 -0.062 0.000 0.989 226 I CA -0.879 60.407 61.300 -0.023 0.000 1.188 226 I CB 1.419 39.417 38.000 -0.004 0.000 1.342 226 I HN 0.195 nan 8.210 nan 0.000 0.457 227 L N 6.693 127.905 121.223 -0.018 0.000 2.295 227 L HA 0.820 5.159 4.340 -0.001 0.000 0.285 227 L C -0.402 176.489 176.870 0.036 0.000 1.035 227 L CA -0.197 54.640 54.840 -0.005 0.000 0.806 227 L CB 1.200 43.268 42.059 0.015 0.000 1.214 227 L HN 0.740 nan 8.230 nan 0.000 0.426 228 A N 3.339 126.191 122.820 0.054 0.000 2.356 228 A HA 0.781 5.100 4.320 -0.001 0.000 0.310 228 A C -0.413 177.231 177.584 0.101 0.000 1.075 228 A CA -0.220 51.911 52.037 0.157 0.000 0.746 228 A CB 1.575 20.683 19.000 0.179 0.000 1.221 228 A HN 0.811 nan 8.150 nan 0.000 0.443 229 G N 1.200 110.108 108.800 0.180 0.000 2.728 229 G HA2 0.529 4.488 3.960 -0.001 0.000 0.296 229 G HA3 0.529 4.488 3.960 -0.001 0.000 0.296 229 G C -0.212 174.729 174.900 0.069 0.000 1.401 229 G CA -0.306 44.848 45.100 0.089 0.000 1.007 229 G HN 0.599 nan 8.290 nan 0.000 0.527 230 M N 1.383 120.936 119.600 -0.079 0.000 2.300 230 M HA 0.199 4.678 4.480 -0.001 0.000 0.313 230 M C 1.339 177.598 176.300 -0.068 0.000 0.988 230 M CA -0.193 55.013 55.300 -0.158 0.000 1.012 230 M CB 1.184 33.544 32.600 -0.401 0.000 1.586 230 M HN 0.475 nan 8.290 nan 0.000 0.562 231 S N 1.745 117.444 115.700 -0.001 0.000 2.629 231 S HA 0.047 4.516 4.470 -0.001 0.000 0.302 231 S C 0.930 175.617 174.600 0.146 0.000 1.244 231 S CA 0.730 58.986 58.200 0.094 0.000 1.098 231 S CB -0.053 63.244 63.200 0.161 0.000 0.858 231 S HN 0.596 nan 8.310 nan 0.000 0.502 232 R N 1.094 121.625 120.500 0.052 0.000 3.953 232 R HA -0.156 4.183 4.340 -0.001 0.000 0.340 232 R C -0.121 176.165 176.300 -0.024 0.000 1.195 232 R CA 1.218 57.307 56.100 -0.017 0.000 0.929 232 R CB -1.674 28.550 30.300 -0.126 0.000 1.402 232 R HN 0.620 nan 8.270 nan 0.000 0.540 233 K N -0.178 120.211 120.400 -0.019 0.000 2.102 233 K HA 0.265 4.584 4.320 -0.001 0.000 0.244 233 K C 1.196 177.772 176.600 -0.039 0.000 1.021 233 K CA -0.172 56.093 56.287 -0.036 0.000 0.913 233 K CB 0.709 33.181 32.500 -0.047 0.000 1.062 233 K HN -0.098 nan 8.250 nan 0.000 0.485 234 S N 1.389 117.062 115.700 -0.045 0.000 2.387 234 S HA -0.219 4.251 4.470 -0.001 0.000 0.230 234 S C 1.917 176.518 174.600 0.002 0.000 1.035 234 S CA 2.021 60.205 58.200 -0.026 0.000 1.014 234 S CB -0.311 62.867 63.200 -0.036 0.000 0.836 234 S HN 0.664 nan 8.310 nan 0.000 0.466 235 M N 0.476 120.070 119.600 -0.010 0.000 2.195 235 M HA -0.102 4.378 4.480 -0.001 0.000 0.260 235 M C 1.675 178.046 176.300 0.119 0.000 1.066 235 M CA 1.667 56.985 55.300 0.031 0.000 1.089 235 M CB -0.795 31.714 32.600 -0.151 0.000 1.377 235 M HN 0.192 nan 8.290 nan 0.000 0.411 236 L N 0.468 121.717 121.223 0.043 0.000 2.102 236 L HA 0.115 4.454 4.340 -0.001 0.000 0.202 236 L C 2.973 179.870 176.870 0.045 0.000 1.076 236 L CA 1.055 55.932 54.840 0.062 0.000 0.761 236 L CB -1.471 40.593 42.059 0.008 0.000 0.921 236 L HN 0.486 nan 8.230 nan 0.000 0.444 237 G N 0.223 109.035 108.800 0.019 0.000 2.469 237 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 237 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 237 G C 1.770 176.680 174.900 0.017 0.000 1.136 237 G CA 0.946 46.051 45.100 0.008 0.000 0.759 237 G HN 0.452 nan 8.290 nan 0.000 0.562 238 A N 0.264 123.105 122.820 0.035 0.000 1.978 238 A HA 0.047 4.366 4.320 -0.001 0.000 0.220 238 A C 2.523 180.119 177.584 0.021 0.000 1.170 238 A CA 2.467 54.526 52.037 0.036 0.000 0.636 238 A CB -0.493 18.548 19.000 0.068 0.000 0.810 238 A HN 1.044 nan 8.150 nan 0.000 0.448 239 V N -2.336 117.592 119.914 0.024 0.000 3.660 239 V HA 0.303 4.422 4.120 -0.001 0.000 0.276 239 V C 1.242 177.323 176.094 -0.022 0.000 1.317 239 V CA 0.702 62.988 62.300 -0.024 0.000 1.097 239 V CB -0.463 31.313 31.823 -0.079 0.000 0.863 239 V HN 0.648 nan 8.190 nan 0.000 0.438 240 I N -1.723 118.843 120.570 -0.006 0.000 3.816 240 I HA 0.776 4.945 4.170 -0.001 0.000 0.334 240 I C 1.052 177.163 176.117 -0.010 0.000 1.551 240 I CA 0.220 61.514 61.300 -0.009 0.000 1.153 240 I CB 0.029 38.026 38.000 -0.004 0.000 1.197 240 I HN 0.287 nan 8.210 nan 0.000 0.439 241 G N 1.359 110.153 108.800 -0.010 0.000 2.136 241 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.242 241 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.242 241 G C 0.996 175.891 174.900 -0.008 0.000 0.989 241 G CA -0.068 45.026 45.100 -0.010 0.000 0.682 241 G HN 1.629 nan 8.290 nan 0.000 0.522 242 G N -1.000 107.797 108.800 -0.006 0.000 2.137 242 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.237 242 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.237 242 G C 0.351 175.245 174.900 -0.010 0.000 1.002 242 G CA 0.962 46.058 45.100 -0.007 0.000 0.702 242 G HN 1.046 nan 8.290 nan 0.000 0.515 243 K N 1.147 121.541 120.400 -0.011 0.000 2.469 243 K HA 0.308 4.627 4.320 -0.001 0.000 0.274 243 K C -1.648 174.941 176.600 -0.019 0.000 0.983 243 K CA -0.642 55.637 56.287 -0.014 0.000 0.974 243 K CB 0.716 33.207 32.500 -0.014 0.000 0.913 243 K HN 0.229 nan 8.250 nan 0.000 0.493 244 P HA 0.124 nan 4.420 nan 0.000 0.276 244 P C -2.309 174.967 177.300 -0.040 0.000 1.261 244 P CA -1.661 61.422 63.100 -0.030 0.000 0.800 244 P CB 0.348 32.031 31.700 -0.028 0.000 1.066 245 P HA -0.133 nan 4.420 nan 0.000 0.216 245 P C 1.577 178.825 177.300 -0.087 0.000 1.157 245 P CA 1.671 64.724 63.100 -0.078 0.000 0.880 245 P CB -0.270 31.371 31.700 -0.099 0.000 0.791 246 L N -0.946 120.231 121.223 -0.076 0.000 2.456 246 L HA -0.095 4.244 4.340 -0.001 0.000 0.224 246 L C 1.424 178.266 176.870 -0.047 0.000 1.148 246 L CA 1.168 55.966 54.840 -0.069 0.000 0.825 246 L CB -0.745 41.281 42.059 -0.054 0.000 0.937 246 L HN 0.057 nan 8.230 nan 0.000 0.450 247 E N -0.171 120.005 120.200 -0.039 0.000 2.496 247 E HA 0.107 4.456 4.350 -0.001 0.000 0.200 247 E C 0.771 177.356 176.600 -0.024 0.000 1.016 247 E CA -0.137 56.247 56.400 -0.027 0.000 0.962 247 E CB 0.471 30.157 29.700 -0.022 0.000 1.071 247 E HN 0.342 nan 8.360 nan 0.000 0.457 248 R N 0.178 120.660 120.500 -0.030 0.000 2.546 248 R HA 0.140 4.479 4.340 -0.001 0.000 0.320 248 R C 1.343 177.632 176.300 -0.018 0.000 1.021 248 R CA -0.052 56.035 56.100 -0.023 0.000 1.088 248 R CB 0.627 30.910 30.300 -0.029 0.000 1.278 248 R HN -0.014 nan 8.270 nan 0.000 0.557 249 V N 0.633 120.538 119.914 -0.016 0.000 2.307 249 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 249 V C 2.460 178.552 176.094 -0.004 0.000 1.045 249 V CA 2.316 64.612 62.300 -0.007 0.000 1.024 249 V CB -0.489 31.331 31.823 -0.005 0.000 0.651 249 V HN 0.407 nan 8.190 nan 0.000 0.449 250 A N 0.097 122.914 122.820 -0.004 0.000 1.902 250 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 250 A C 2.403 179.985 177.584 -0.003 0.000 1.181 250 A CA 2.176 54.212 52.037 -0.002 0.000 0.623 250 A CB -0.784 18.216 19.000 -0.001 0.000 0.818 250 A HN 0.581 nan 8.150 nan 0.000 0.443 251 A N -0.678 122.140 122.820 -0.004 0.000 1.930 251 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 251 A C 2.415 179.991 177.584 -0.013 0.000 1.175 251 A CA 1.930 53.966 52.037 -0.002 0.000 0.627 251 A CB -0.740 18.263 19.000 0.004 0.000 0.815 251 A HN 0.451 nan 8.150 nan 0.000 0.443 252 S N -0.362 115.328 115.700 -0.016 0.000 2.368 252 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 252 S C 1.874 176.453 174.600 -0.035 0.000 1.029 252 S CA 1.358 59.543 58.200 -0.026 0.000 0.988 252 S CB -0.429 62.770 63.200 -0.001 0.000 0.838 252 S HN 0.342 nan 8.310 nan 0.000 0.462 253 V N 2.072 121.973 119.914 -0.021 0.000 2.343 253 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 253 V C 2.652 178.726 176.094 -0.033 0.000 1.051 253 V CA 1.727 64.012 62.300 -0.024 0.000 1.036 253 V CB -1.196 30.622 31.823 -0.008 0.000 0.654 253 V HN 0.544 nan 8.190 nan 0.000 0.451 254 A N -0.083 122.724 122.820 -0.022 0.000 1.902 254 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 254 A C 2.430 179.990 177.584 -0.039 0.000 1.181 254 A CA 2.092 54.120 52.037 -0.016 0.000 0.623 254 A CB -0.777 18.224 19.000 0.001 0.000 0.818 254 A HN 0.570 nan 8.150 nan 0.000 0.443 255 A N -0.122 122.661 122.820 -0.061 0.000 1.902 255 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 255 A C 2.518 180.010 177.584 -0.154 0.000 1.181 255 A CA 2.146 54.111 52.037 -0.121 0.000 0.623 255 A CB -1.048 17.848 19.000 -0.174 0.000 0.818 255 A HN 1.063 nan 8.150 nan 0.000 0.443 256 A N -0.347 122.392 122.820 -0.134 0.000 1.902 256 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 256 A C 2.193 179.664 177.584 -0.188 0.000 1.181 256 A CA 1.516 53.463 52.037 -0.150 0.000 0.623 256 A CB -0.613 18.317 19.000 -0.118 0.000 0.818 256 A HN 0.469 nan 8.150 nan 0.000 0.443 257 L N -1.031 120.097 121.223 -0.158 0.000 2.046 257 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 257 L C 2.834 179.603 176.870 -0.168 0.000 1.077 257 L CA 1.419 56.142 54.840 -0.195 0.000 0.747 257 L CB -0.630 41.391 42.059 -0.062 0.000 0.896 257 L HN 0.664 nan 8.230 nan 0.000 0.432 258 C N -0.039 119.207 119.300 -0.090 0.000 2.413 258 C HA -0.206 4.253 4.460 -0.001 0.000 0.276 258 C C 3.113 178.052 174.990 -0.085 0.000 1.248 258 C CA 0.916 59.903 59.018 -0.053 0.000 1.742 258 C CB -0.769 26.949 27.740 -0.036 0.000 2.017 258 C HN 0.581 nan 8.230 nan 0.000 0.481 259 A N 0.438 123.178 122.820 -0.134 0.000 1.877 259 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 259 A C 2.380 179.870 177.584 -0.156 0.000 1.186 259 A CA 2.703 54.667 52.037 -0.123 0.000 0.620 259 A CB -1.115 17.805 19.000 -0.134 0.000 0.822 259 A HN 1.079 nan 8.150 nan 0.000 0.443 260 V N -1.795 117.947 119.914 -0.287 0.000 2.427 260 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 260 V C 2.183 178.104 176.094 -0.289 0.000 1.051 260 V CA 2.595 64.630 62.300 -0.441 0.000 1.048 260 V CB -1.026 30.269 31.823 -0.881 0.000 0.666 260 V HN 0.502 nan 8.190 nan 0.000 0.456 261 E N 1.295 121.406 120.200 -0.149 0.000 2.130 261 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 261 E C 1.949 178.625 176.600 0.126 0.000 0.998 261 E CA 1.457 57.995 56.400 0.230 0.000 0.806 261 E CB -0.303 29.535 29.700 0.230 0.000 0.738 261 E HN 0.536 nan 8.360 nan 0.000 0.459 262 R N -1.235 119.271 120.500 0.010 0.000 2.449 262 R HA 0.300 4.639 4.340 -0.001 0.000 0.262 262 R C 0.562 176.791 176.300 -0.118 0.000 1.006 262 R CA 0.687 56.759 56.100 -0.046 0.000 1.104 262 R CB 0.139 30.416 30.300 -0.038 0.000 1.206 262 R HN 0.295 nan 8.270 nan 0.000 0.538 263 G N -1.195 107.571 108.800 -0.057 0.000 2.141 263 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.242 263 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.242 263 G C 0.259 175.200 174.900 0.068 0.000 0.982 263 G CA -0.030 45.062 45.100 -0.015 0.000 0.662 263 G HN 0.552 nan 8.290 nan 0.000 0.527 264 A N -0.139 122.664 122.820 -0.030 0.000 2.498 264 A HA 0.762 5.081 4.320 -0.001 0.000 0.239 264 A C 1.598 179.110 177.584 -0.119 0.000 1.068 264 A CA 1.071 53.070 52.037 -0.064 0.000 0.766 264 A CB 0.572 19.521 19.000 -0.084 0.000 1.003 264 A HN 1.748 nan 8.150 nan 0.000 0.497 265 A N 2.464 125.133 122.820 -0.252 0.000 1.911 265 A HA 0.418 4.737 4.320 -0.001 0.000 0.212 265 A C 0.688 178.074 177.584 -0.331 0.000 1.189 265 A CA 0.865 52.544 52.037 -0.597 0.000 0.639 265 A CB -0.079 18.101 19.000 -1.366 0.000 0.839 265 A HN 0.746 nan 8.150 nan 0.000 0.449 266 I N 0.396 120.853 120.570 -0.189 0.000 2.582 266 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 266 I C -1.091 174.995 176.117 -0.053 0.000 1.066 266 I CA -1.176 60.094 61.300 -0.050 0.000 1.053 266 I CB 2.472 40.479 38.000 0.013 0.000 1.241 266 I HN 0.048 nan 8.210 nan 0.000 0.421 267 V N 2.725 122.610 119.914 -0.049 0.000 2.495 267 V HA 0.629 4.748 4.120 -0.001 0.000 0.298 267 V C -0.406 175.661 176.094 -0.044 0.000 1.031 267 V CA -0.770 61.496 62.300 -0.056 0.000 0.871 267 V CB 1.651 33.419 31.823 -0.091 0.000 0.988 267 V HN 0.860 nan 8.190 nan 0.000 0.432 268 R N 3.671 124.147 120.500 -0.041 0.000 2.229 268 R HA 0.779 5.118 4.340 -0.001 0.000 0.332 268 R C -0.901 175.346 176.300 -0.089 0.000 0.989 268 R CA -0.308 55.759 56.100 -0.055 0.000 0.842 268 R CB 1.584 31.863 30.300 -0.035 0.000 1.119 268 R HN 1.096 nan 8.270 nan 0.000 0.456 269 V N 1.139 120.986 119.914 -0.113 0.000 3.007 269 V HA 0.401 4.520 4.120 -0.001 0.000 0.311 269 V C -0.206 175.791 176.094 -0.161 0.000 1.120 269 V CA -0.725 61.510 62.300 -0.109 0.000 0.980 269 V CB 2.031 33.831 31.823 -0.040 0.000 1.033 269 V HN 0.894 nan 8.190 nan 0.000 0.429 270 H N 0.075 119.139 119.070 -0.011 0.000 2.415 270 H HA 0.256 4.811 4.556 -0.002 0.000 0.297 270 H C 0.166 175.490 175.328 -0.008 0.000 1.048 270 H CA 1.439 57.483 56.048 -0.007 0.000 1.365 270 H CB 0.375 30.132 29.762 -0.008 0.000 1.421 270 H HN 0.718 nan 8.280 nan 0.000 0.533 271 D N 1.356 121.825 120.400 0.115 0.000 2.524 271 D HA 0.053 4.692 4.640 -0.001 0.000 0.222 271 D C 0.737 177.054 176.300 0.029 0.000 1.142 271 D CA 0.035 54.071 54.000 0.061 0.000 0.973 271 D CB 1.855 42.683 40.800 0.047 0.000 1.025 271 D HN 0.104 nan 8.370 nan 0.000 0.519 272 V N 1.832 121.760 119.914 0.023 0.000 2.283 272 V HA -0.240 3.879 4.120 -0.001 0.000 0.243 272 V C 2.545 178.644 176.094 0.009 0.000 1.039 272 V CA 2.095 64.400 62.300 0.009 0.000 1.016 272 V CB -0.373 31.453 31.823 0.005 0.000 0.650 272 V HN 0.535 nan 8.190 nan 0.000 0.449 273 A N 0.156 122.983 122.820 0.012 0.000 1.883 273 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 273 A C 2.426 180.018 177.584 0.014 0.000 1.186 273 A CA 2.428 54.472 52.037 0.013 0.000 0.624 273 A CB -0.932 18.076 19.000 0.013 0.000 0.822 273 A HN 0.589 nan 8.150 nan 0.000 0.444 274 A N -1.147 121.682 122.820 0.013 0.000 1.902 274 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 274 A C 2.317 179.907 177.584 0.010 0.000 1.181 274 A CA 2.367 54.412 52.037 0.013 0.000 0.623 274 A CB -1.286 17.721 19.000 0.012 0.000 0.818 274 A HN 0.454 nan 8.150 nan 0.000 0.443 275 T N -0.446 114.111 114.554 0.004 0.000 2.777 275 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 275 T C 1.876 176.575 174.700 -0.002 0.000 1.040 275 T CA 1.448 63.544 62.100 -0.008 0.000 1.141 275 T CB -0.384 68.472 68.868 -0.019 0.000 0.868 275 T HN 0.152 nan 8.240 nan 0.000 0.444 276 V N 2.098 122.016 119.914 0.007 0.000 2.295 276 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 276 V C 2.374 178.488 176.094 0.032 0.000 1.049 276 V CA 1.751 64.062 62.300 0.018 0.000 1.024 276 V CB -0.611 31.221 31.823 0.016 0.000 0.648 276 V HN 0.388 nan 8.190 nan 0.000 0.447 277 D N 0.526 120.944 120.400 0.029 0.000 2.104 277 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 277 D C 2.222 178.553 176.300 0.052 0.000 0.994 277 D CA 1.780 55.802 54.000 0.037 0.000 0.830 277 D CB -0.429 40.388 40.800 0.029 0.000 0.959 277 D HN 0.440 nan 8.370 nan 0.000 0.452 278 A N 0.556 123.403 122.820 0.045 0.000 1.902 278 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 278 A C 2.385 180.033 177.584 0.106 0.000 1.181 278 A CA 0.934 53.008 52.037 0.061 0.000 0.623 278 A CB -0.780 18.238 19.000 0.030 0.000 0.818 278 A HN 0.226 nan 8.150 nan 0.000 0.443 279 L N -0.300 120.971 121.223 0.080 0.000 2.201 279 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 279 L C 2.749 179.742 176.870 0.206 0.000 1.105 279 L CA 1.234 56.153 54.840 0.132 0.000 0.775 279 L CB -0.416 41.666 42.059 0.038 0.000 0.913 279 L HN 0.337 nan 8.230 nan 0.000 0.440 280 S N -0.406 115.374 115.700 0.132 0.000 2.368 280 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 280 S C 2.054 176.727 174.600 0.121 0.000 1.030 280 S CA 1.117 59.387 58.200 0.116 0.000 0.999 280 S CB -0.184 63.059 63.200 0.072 0.000 0.844 280 S HN 0.166 nan 8.310 nan 0.000 0.459 281 V N 0.287 120.275 119.914 0.123 0.000 2.261 281 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 281 V C 1.878 178.056 176.094 0.140 0.000 1.047 281 V CA 1.823 64.188 62.300 0.108 0.000 1.015 281 V CB -0.792 31.090 31.823 0.097 0.000 0.642 281 V HN 0.678 nan 8.190 nan 0.000 0.446 282 W N 1.596 122.905 121.300 0.015 0.000 2.304 282 W HA -0.320 4.338 4.660 -0.002 0.000 0.315 282 W C 2.455 178.987 176.519 0.022 0.000 1.233 282 W CA 2.411 59.767 57.345 0.018 0.000 1.261 282 W CB -0.417 29.056 29.460 0.020 0.000 1.150 282 W HN 0.382 nan 8.180 nan 0.000 0.494 283 N N -0.011 118.836 118.700 0.245 0.000 2.166 283 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 283 N C 1.739 177.213 175.510 -0.059 0.000 1.019 283 N CA 2.335 55.432 53.050 0.078 0.000 0.856 283 N CB -0.672 37.923 38.487 0.180 0.000 0.993 283 N HN 0.153 nan 8.380 nan 0.000 0.426 284 A N -0.198 122.609 122.820 -0.021 0.000 1.930 284 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 284 A C 2.345 179.875 177.584 -0.090 0.000 1.175 284 A CA 1.325 53.339 52.037 -0.038 0.000 0.627 284 A CB -0.725 18.272 19.000 -0.005 0.000 0.815 284 A HN 0.191 nan 8.150 nan 0.000 0.443 285 V N -0.024 119.808 119.914 -0.137 0.000 2.307 285 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 285 V C 2.628 178.577 176.094 -0.241 0.000 1.045 285 V CA 2.228 64.423 62.300 -0.175 0.000 1.024 285 V CB -0.777 30.925 31.823 -0.202 0.000 0.651 285 V HN 0.654 nan 8.190 nan 0.000 0.449 286 R N 0.124 120.385 120.500 -0.398 0.000 2.091 286 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 286 R C 2.264 178.441 176.300 -0.205 0.000 1.136 286 R CA 1.737 57.603 56.100 -0.389 0.000 0.959 286 R CB -0.427 29.501 30.300 -0.620 0.000 0.856 286 R HN 0.507 nan 8.270 nan 0.000 0.437 287 A N 0.484 123.212 122.820 -0.152 0.000 1.930 287 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 287 A C 2.315 179.856 177.584 -0.071 0.000 1.175 287 A CA 1.556 53.542 52.037 -0.085 0.000 0.627 287 A CB -0.651 18.317 19.000 -0.053 0.000 0.815 287 A HN 0.528 nan 8.150 nan 0.000 0.443 288 A N -0.029 122.745 122.820 -0.077 0.000 1.902 288 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 288 A C 2.514 180.060 177.584 -0.062 0.000 1.181 288 A CA 2.045 54.046 52.037 -0.060 0.000 0.623 288 A CB -1.064 17.902 19.000 -0.057 0.000 0.818 288 A HN 1.069 nan 8.150 nan 0.000 0.443 289 A N -0.015 122.754 122.820 -0.085 0.000 1.908 289 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 289 A C 2.174 179.725 177.584 -0.056 0.000 1.181 289 A CA 1.637 53.630 52.037 -0.075 0.000 0.627 289 A CB -0.486 18.453 19.000 -0.101 0.000 0.818 289 A HN 0.559 nan 8.150 nan 0.000 0.445 290 R N -0.694 119.770 120.500 -0.060 0.000 2.285 290 R HA -0.028 4.311 4.340 -0.001 0.000 0.213 290 R C 1.174 177.457 176.300 -0.029 0.000 1.068 290 R CA 0.836 56.912 56.100 -0.040 0.000 1.004 290 R CB -0.013 30.263 30.300 -0.040 0.000 0.873 290 R HN 0.476 nan 8.270 nan 0.000 0.467 291 Q N 0.096 119.878 119.800 -0.031 0.000 2.360 291 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 291 Q C 0.258 176.246 176.000 -0.020 0.000 0.915 291 Q CA 0.439 56.228 55.803 -0.022 0.000 0.943 291 Q CB 0.595 29.319 28.738 -0.022 0.000 1.064 291 Q HN 0.267 nan 8.270 nan 0.000 0.511 292 R N 0.000 120.487 120.500 -0.022 0.000 2.786 292 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 292 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 292 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535