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 3bw4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SALTDLFPLP IVQAPMAGGV SVPQLAAAVC EAGGLGFLAA GYKTADGMYQ DATA SEQUENCE EIKRLRGLTG RPFGVNVFMP QPELXXXGAV EVYAHQLAGE AAWYETELGD DATA SEQUENCE PDGGRDDGYD AKLAVLLDDP VPVVSFHFGV PDREVIARLR RAGTLTLVTA DATA SEQUENCE TTPEEARAVE AAGADAVIAQ GVEAGGHQGT HRDSSEDDGA GIGLLSLLAQ DATA SEQUENCE VREAVDIPVV AAGGIMRGGQ IAAVLAAGAD AAQLGTAFLA TDESGAPGPH DATA SEQUENCE KRALTDPLFA RTRLTRAFTG RPARSLVNRF LREHGPYAPA AYPDVHHLTS DATA SEQUENCE PLRKAAAKAG DAQGMALYAG QGHRMARELP AGRLVEVLAA ELAEARTALS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.559 174.600 -0.068 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 3 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 4 A N 1.405 124.202 122.820 -0.039 0.000 1.986 4 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 4 A C 1.975 179.536 177.584 -0.039 0.000 1.171 4 A CA 1.953 53.971 52.037 -0.032 0.000 0.640 4 A CB -0.499 18.494 19.000 -0.011 0.000 0.811 4 A HN 0.443 nan 8.150 nan 0.000 0.451 5 L N -1.076 120.124 121.223 -0.038 0.000 2.084 5 L HA 0.023 4.363 4.340 -0.001 0.000 0.202 5 L C 2.272 179.011 176.870 -0.218 0.000 1.074 5 L CA 2.678 57.506 54.840 -0.020 0.000 0.757 5 L CB -0.971 41.119 42.059 0.051 0.000 0.918 5 L HN 0.246 nan 8.230 nan 0.000 0.444 6 T N -0.254 114.123 114.554 -0.295 0.000 3.051 6 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 6 T C 1.187 175.604 174.700 -0.472 0.000 1.127 6 T CA 1.180 62.956 62.100 -0.539 0.000 1.107 6 T CB -0.358 68.335 68.868 -0.293 0.000 0.898 6 T HN 0.387 nan 8.240 nan 0.000 0.517 7 D N 0.846 121.085 120.400 -0.268 0.000 2.317 7 D HA 0.111 4.750 4.640 -0.001 0.000 0.211 7 D C 1.954 178.169 176.300 -0.143 0.000 0.966 7 D CA 0.337 54.235 54.000 -0.170 0.000 0.876 7 D CB 0.049 40.792 40.800 -0.095 0.000 0.927 7 D HN 0.365 nan 8.370 nan 0.000 0.519 8 L N -0.202 120.928 121.223 -0.155 0.000 2.156 8 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 8 L C 0.521 177.478 176.870 0.146 0.000 1.095 8 L CA 0.750 55.607 54.840 0.029 0.000 0.770 8 L CB -0.057 42.112 42.059 0.185 0.000 0.914 8 L HN -0.015 nan 8.230 nan 0.000 0.439 9 F N -4.231 115.712 119.950 -0.012 0.000 2.613 9 F HA 0.466 4.992 4.527 -0.001 0.000 0.310 9 F C -2.116 173.688 175.800 0.006 0.000 1.085 9 F CA -2.229 55.768 58.000 -0.004 0.000 0.945 9 F CB 0.116 39.115 39.000 -0.003 0.000 1.298 9 F HN -0.334 nan 8.300 nan 0.000 0.455 10 P HA -0.057 nan 4.420 nan 0.000 0.216 10 P C 0.047 177.386 177.300 0.066 0.000 1.153 10 P CA 1.241 64.370 63.100 0.048 0.000 0.848 10 P CB 0.726 32.467 31.700 0.068 0.000 0.787 11 L N 1.714 123.053 121.223 0.194 0.000 2.322 11 L HA 0.342 4.681 4.340 -0.001 0.000 0.279 11 L C -1.760 175.280 176.870 0.284 0.000 1.036 11 L CA -2.397 52.556 54.840 0.188 0.000 0.807 11 L CB 1.570 43.736 42.059 0.178 0.000 1.226 11 L HN -0.182 nan 8.230 nan 0.000 0.433 12 P HA 0.131 nan 4.420 nan 0.000 0.237 12 P C -0.474 176.979 177.300 0.254 0.000 1.723 12 P CA 0.472 63.689 63.100 0.196 0.000 0.882 12 P CB -0.322 31.433 31.700 0.091 0.000 1.810 13 I N -0.005 120.761 120.570 0.326 0.000 2.418 13 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 13 I C -0.244 175.957 176.117 0.141 0.000 1.008 13 I CA -1.127 60.311 61.300 0.230 0.000 1.104 13 I CB 2.717 40.845 38.000 0.213 0.000 1.264 13 I HN -0.278 nan 8.210 nan 0.000 0.438 14 V N 5.702 125.686 119.914 0.116 0.000 2.448 14 V HA 0.284 4.404 4.120 -0.001 0.000 0.295 14 V C -0.035 176.061 176.094 0.003 0.000 1.025 14 V CA -0.689 61.618 62.300 0.012 0.000 0.859 14 V CB 1.775 33.652 31.823 0.090 0.000 0.988 14 V HN 0.710 nan 8.190 nan 0.000 0.431 15 Q N 3.966 123.672 119.800 -0.157 0.000 2.337 15 Q HA 0.486 4.826 4.340 -0.001 0.000 0.255 15 Q C 0.069 176.012 176.000 -0.095 0.000 0.997 15 Q CA -0.397 55.218 55.803 -0.313 0.000 0.925 15 Q CB 1.443 29.739 28.738 -0.736 0.000 1.212 15 Q HN 0.908 nan 8.270 nan 0.000 0.436 16 A N 7.132 129.910 122.820 -0.070 0.000 2.498 16 A HA 0.298 4.617 4.320 -0.001 0.000 0.239 16 A C -2.129 175.345 177.584 -0.183 0.000 1.068 16 A CA -0.935 50.991 52.037 -0.184 0.000 0.766 16 A CB -0.185 18.744 19.000 -0.119 0.000 1.003 16 A HN 0.655 nan 8.150 nan 0.000 0.497 17 P HA 0.256 nan 4.420 nan 0.000 0.276 17 P C -0.888 176.334 177.300 -0.129 0.000 1.230 17 P CA 0.320 63.318 63.100 -0.171 0.000 0.776 17 P CB 0.707 32.250 31.700 -0.262 0.000 0.888 18 M N 2.202 121.775 119.600 -0.045 0.000 2.124 18 M HA 0.430 4.910 4.480 -0.001 0.000 0.280 18 M C 0.203 176.534 176.300 0.052 0.000 0.954 18 M CA -0.652 54.652 55.300 0.006 0.000 0.958 18 M CB 2.375 34.993 32.600 0.029 0.000 1.611 18 M HN 0.314 nan 8.290 nan 0.000 0.449 19 A N 1.895 124.775 122.820 0.100 0.000 2.281 19 A HA 0.711 5.031 4.320 -0.001 0.000 0.271 19 A C 1.255 178.983 177.584 0.240 0.000 1.196 19 A CA 0.584 52.715 52.037 0.157 0.000 0.807 19 A CB -0.400 18.741 19.000 0.237 0.000 1.138 19 A HN 1.378 nan 8.150 nan 0.000 0.506 20 G N -2.360 106.609 108.800 0.282 0.000 2.160 20 G HA2 0.228 4.187 3.960 -0.001 0.000 0.244 20 G HA3 0.228 4.187 3.960 -0.001 0.000 0.244 20 G C 1.569 176.553 174.900 0.140 0.000 1.022 20 G CA 0.970 46.212 45.100 0.238 0.000 0.741 20 G HN 2.739 nan 8.290 nan 0.000 0.508 21 G N -2.772 106.091 108.800 0.104 0.000 2.148 21 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.254 21 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.254 21 G C 1.317 176.242 174.900 0.041 0.000 0.981 21 G CA 1.178 46.312 45.100 0.058 0.000 0.670 21 G HN 1.467 nan 8.290 nan 0.000 0.528 22 V N 1.141 121.087 119.914 0.053 0.000 2.256 22 V HA 0.021 4.141 4.120 -0.001 0.000 0.240 22 V C 2.218 178.318 176.094 0.009 0.000 1.036 22 V CA 2.341 64.657 62.300 0.027 0.000 1.008 22 V CB -0.376 31.469 31.823 0.037 0.000 0.648 22 V HN 1.113 nan 8.190 nan 0.000 0.453 23 S N 2.028 117.733 115.700 0.008 0.000 4.087 23 S HA 0.384 4.853 4.470 -0.001 0.000 0.213 23 S C -0.177 174.405 174.600 -0.029 0.000 1.415 23 S CA -0.546 57.646 58.200 -0.013 0.000 0.893 23 S CB -0.439 62.753 63.200 -0.013 0.000 1.529 23 S HN 0.409 nan 8.310 nan 0.000 0.457 24 V N -0.540 119.354 119.914 -0.032 0.000 3.319 24 V HA 0.362 4.481 4.120 -0.001 0.000 0.303 24 V C -1.529 174.519 176.094 -0.078 0.000 1.094 24 V CA -1.912 60.359 62.300 -0.047 0.000 1.106 24 V CB -0.326 31.474 31.823 -0.037 0.000 1.099 24 V HN 0.289 nan 8.190 nan 0.000 0.476 25 P HA -0.187 nan 4.420 nan 0.000 0.217 25 P C 1.680 178.904 177.300 -0.128 0.000 1.151 25 P CA 1.809 64.822 63.100 -0.145 0.000 0.849 25 P CB -0.057 31.553 31.700 -0.149 0.000 0.787 26 Q N -0.970 118.776 119.800 -0.090 0.000 2.224 26 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 26 Q C 2.094 178.054 176.000 -0.067 0.000 0.970 26 Q CA 1.072 56.832 55.803 -0.072 0.000 0.865 26 Q CB -1.500 27.209 28.738 -0.049 0.000 0.922 26 Q HN 0.285 nan 8.270 nan 0.000 0.445 27 L N 1.285 122.468 121.223 -0.067 0.000 2.023 27 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 27 L C 2.379 179.177 176.870 -0.119 0.000 1.073 27 L CA 2.115 56.915 54.840 -0.066 0.000 0.745 27 L CB -1.162 40.866 42.059 -0.052 0.000 0.900 27 L HN 0.141 nan 8.230 nan 0.000 0.435 28 A N -0.143 122.594 122.820 -0.138 0.000 1.892 28 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 28 A C 2.465 179.954 177.584 -0.157 0.000 1.188 28 A CA 2.377 54.313 52.037 -0.168 0.000 0.631 28 A CB -1.369 17.521 19.000 -0.183 0.000 0.822 28 A HN 0.639 nan 8.150 nan 0.000 0.447 29 A N -0.318 122.417 122.820 -0.142 0.000 1.902 29 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 29 A C 2.533 180.071 177.584 -0.077 0.000 1.181 29 A CA 2.300 54.270 52.037 -0.111 0.000 0.623 29 A CB -1.076 17.861 19.000 -0.105 0.000 0.818 29 A HN 1.147 nan 8.150 nan 0.000 0.443 30 A N -0.606 122.174 122.820 -0.066 0.000 1.902 30 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 30 A C 2.246 179.808 177.584 -0.035 0.000 1.181 30 A CA 1.826 53.844 52.037 -0.032 0.000 0.623 30 A CB -0.949 18.048 19.000 -0.006 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 V N -0.703 119.153 119.914 -0.096 0.000 2.295 31 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 31 V C 2.689 178.722 176.094 -0.102 0.000 1.049 31 V CA 2.049 64.265 62.300 -0.140 0.000 1.024 31 V CB -1.239 30.370 31.823 -0.356 0.000 0.648 31 V HN 0.715 nan 8.190 nan 0.000 0.447 32 C N -0.137 119.096 119.300 -0.110 0.000 2.413 32 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 32 C C 2.728 177.703 174.990 -0.025 0.000 1.228 32 C CA 0.809 59.782 59.018 -0.075 0.000 1.731 32 C CB -1.072 26.636 27.740 -0.054 0.000 2.042 32 C HN 0.561 nan 8.230 nan 0.000 0.468 33 E N 0.655 120.843 120.200 -0.020 0.000 2.265 33 E HA -0.096 4.254 4.350 -0.001 0.000 0.196 33 E C 2.024 178.633 176.600 0.015 0.000 0.996 33 E CA 1.229 57.629 56.400 -0.000 0.000 0.832 33 E CB -0.367 29.329 29.700 -0.006 0.000 0.756 33 E HN 0.712 nan 8.360 nan 0.000 0.491 34 A N -0.437 122.394 122.820 0.019 0.000 2.275 34 A HA 0.371 4.690 4.320 -0.001 0.000 0.212 34 A C 1.606 179.225 177.584 0.057 0.000 1.201 34 A CA 0.914 52.976 52.037 0.041 0.000 0.843 34 A CB 0.122 19.156 19.000 0.057 0.000 0.873 34 A HN 0.250 nan 8.150 nan 0.000 0.492 35 G N -2.224 106.610 108.800 0.057 0.000 2.179 35 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.220 35 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.220 35 G C 0.694 175.680 174.900 0.143 0.000 0.990 35 G CA 0.153 45.314 45.100 0.101 0.000 0.646 35 G HN 1.303 nan 8.290 nan 0.000 0.517 36 G N -0.878 107.947 108.800 0.042 0.000 2.568 36 G HA2 0.697 4.656 3.960 -0.001 0.000 0.293 36 G HA3 0.697 4.656 3.960 -0.001 0.000 0.293 36 G C -0.590 174.079 174.900 -0.384 0.000 1.347 36 G CA -0.530 44.532 45.100 -0.062 0.000 1.039 36 G HN 0.958 nan 8.290 nan 0.000 0.523 37 L N 1.228 122.026 121.223 -0.709 0.000 2.277 37 L HA 0.639 4.978 4.340 -0.001 0.000 0.284 37 L C 0.756 177.398 176.870 -0.380 0.000 1.028 37 L CA -0.331 54.041 54.840 -0.780 0.000 0.835 37 L CB 0.617 41.921 42.059 -1.258 0.000 1.215 37 L HN 0.587 nan 8.230 nan 0.000 0.425 38 G N 3.394 112.026 108.800 -0.280 0.000 2.503 38 G HA2 0.371 4.330 3.960 -0.001 0.000 0.257 38 G HA3 0.371 4.330 3.960 -0.001 0.000 0.257 38 G C -1.196 173.613 174.900 -0.152 0.000 1.214 38 G CA -0.174 44.804 45.100 -0.202 0.000 0.839 38 G HN 0.463 nan 8.290 nan 0.000 0.559 39 F N -0.365 119.491 119.950 -0.157 0.000 2.578 39 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 39 F C 0.003 175.743 175.800 -0.101 0.000 1.094 39 F CA -0.709 57.234 58.000 -0.095 0.000 0.923 39 F CB 2.231 41.159 39.000 -0.119 0.000 1.230 39 F HN 0.177 nan 8.300 nan 0.000 0.450 40 L N 3.042 124.357 121.223 0.154 0.000 2.331 40 L HA 0.789 5.128 4.340 -0.001 0.000 0.275 40 L C -0.452 176.470 176.870 0.088 0.000 1.022 40 L CA -1.052 53.817 54.840 0.049 0.000 0.812 40 L CB 1.811 43.853 42.059 -0.028 0.000 1.257 40 L HN 0.670 nan 8.230 nan 0.000 0.435 41 A N 1.408 124.225 122.820 -0.005 0.000 2.273 41 A HA 0.663 4.983 4.320 -0.001 0.000 0.315 41 A C 0.427 177.923 177.584 -0.147 0.000 1.256 41 A CA -0.224 51.762 52.037 -0.085 0.000 0.851 41 A CB 1.306 20.253 19.000 -0.087 0.000 1.172 41 A HN 0.862 nan 8.150 nan 0.000 0.508 42 A N 2.547 125.232 122.820 -0.226 0.000 2.275 42 A HA 0.463 4.783 4.320 -0.001 0.000 0.212 42 A C 1.306 178.640 177.584 -0.416 0.000 1.201 42 A CA 0.619 52.519 52.037 -0.228 0.000 0.843 42 A CB -0.410 18.494 19.000 -0.160 0.000 0.873 42 A HN 1.379 nan 8.150 nan 0.000 0.492 43 G N -1.693 106.615 108.800 -0.820 0.000 2.305 43 G HA2 0.271 4.231 3.960 -0.001 0.000 0.243 43 G HA3 0.271 4.231 3.960 -0.001 0.000 0.243 43 G C 0.263 174.781 174.900 -0.637 0.000 1.288 43 G CA 0.467 44.682 45.100 -1.476 0.000 0.901 43 G HN 0.548 nan 8.290 nan 0.000 0.516 44 Y N -1.020 119.191 120.300 -0.148 0.000 4.929 44 Y HA -0.242 4.308 4.550 -0.001 0.000 0.253 44 Y C 1.451 177.367 175.900 0.028 0.000 0.946 44 Y CA 1.039 59.154 58.100 0.026 0.000 1.905 44 Y CB -1.909 36.612 38.460 0.102 0.000 1.400 44 Y HN 0.603 nan 8.280 nan 0.000 0.531 45 K N 0.624 121.063 120.400 0.065 0.000 2.109 45 K HA 0.582 4.901 4.320 -0.001 0.000 0.243 45 K C 0.859 177.488 176.600 0.049 0.000 1.006 45 K CA -0.104 56.218 56.287 0.058 0.000 0.917 45 K CB 0.896 33.404 32.500 0.013 0.000 1.081 45 K HN 0.178 nan 8.250 nan 0.000 0.468 46 T N -2.276 112.309 114.554 0.051 0.000 2.874 46 T HA 0.286 4.636 4.350 -0.001 0.000 0.281 46 T C 1.241 175.962 174.700 0.035 0.000 0.994 46 T CA -0.465 61.664 62.100 0.048 0.000 1.015 46 T CB 1.471 70.368 68.868 0.048 0.000 1.028 46 T HN 0.556 nan 8.240 nan 0.000 0.523 47 A N 0.544 123.381 122.820 0.028 0.000 1.940 47 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 47 A C 1.980 179.591 177.584 0.046 0.000 1.176 47 A CA 2.135 54.179 52.037 0.013 0.000 0.631 47 A CB -1.245 17.747 19.000 -0.014 0.000 0.814 47 A HN 1.024 nan 8.150 nan 0.000 0.446 48 D N -0.957 119.479 120.400 0.060 0.000 2.097 48 D HA -0.006 4.633 4.640 -0.001 0.000 0.197 48 D C 2.022 178.383 176.300 0.102 0.000 0.984 48 D CA 1.617 55.679 54.000 0.105 0.000 0.826 48 D CB -0.462 40.383 40.800 0.076 0.000 0.973 48 D HN 0.272 nan 8.370 nan 0.000 0.460 49 G N 0.599 109.436 108.800 0.062 0.000 2.446 49 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 49 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 49 G C 1.635 176.560 174.900 0.041 0.000 1.168 49 G CA 1.038 46.163 45.100 0.042 0.000 0.771 49 G HN 0.362 nan 8.290 nan 0.000 0.551 50 M N -1.139 118.490 119.600 0.049 0.000 2.117 50 M HA -0.101 4.379 4.480 -0.001 0.000 0.262 50 M C 2.407 178.773 176.300 0.111 0.000 1.065 50 M CA 1.555 56.883 55.300 0.045 0.000 1.114 50 M CB -0.291 32.325 32.600 0.026 0.000 1.361 50 M HN 0.248 nan 8.290 nan 0.000 0.408 51 Y N 1.639 121.923 120.300 -0.026 0.000 2.165 51 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 51 Y C 2.452 178.333 175.900 -0.032 0.000 1.155 51 Y CA 1.674 59.760 58.100 -0.023 0.000 1.164 51 Y CB -0.682 37.769 38.460 -0.016 0.000 0.978 51 Y HN 0.389 nan 8.280 nan 0.000 0.513 52 Q N 0.431 120.216 119.800 -0.025 0.000 2.084 52 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 52 Q C 2.135 178.055 176.000 -0.133 0.000 0.978 52 Q CA 1.873 57.597 55.803 -0.131 0.000 0.844 52 Q CB -0.465 28.234 28.738 -0.065 0.000 0.898 52 Q HN 0.645 nan 8.270 nan 0.000 0.426 53 E N 0.225 120.374 120.200 -0.085 0.000 2.077 53 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 53 E C 2.187 178.685 176.600 -0.171 0.000 0.989 53 E CA 0.580 56.911 56.400 -0.114 0.000 0.800 53 E CB -0.129 29.519 29.700 -0.086 0.000 0.746 53 E HN 0.335 nan 8.360 nan 0.000 0.452 54 I N 1.387 121.884 120.570 -0.121 0.000 2.163 54 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 54 I C 2.387 178.388 176.117 -0.192 0.000 1.085 54 I CA 1.385 62.606 61.300 -0.131 0.000 1.347 54 I CB -0.232 37.830 38.000 0.103 0.000 1.044 54 I HN 0.052 nan 8.210 nan 0.000 0.408 55 K N 0.202 120.466 120.400 -0.227 0.000 2.032 55 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 55 K C 2.252 178.737 176.600 -0.191 0.000 1.048 55 K CA 1.473 57.618 56.287 -0.236 0.000 0.927 55 K CB -0.275 32.025 32.500 -0.334 0.000 0.712 55 K HN 0.070 nan 8.250 nan 0.000 0.441 56 R N 1.512 121.899 120.500 -0.189 0.000 2.094 56 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 56 R C 2.189 178.376 176.300 -0.188 0.000 1.137 56 R CA 1.330 57.333 56.100 -0.162 0.000 0.943 56 R CB -0.826 29.387 30.300 -0.143 0.000 0.850 56 R HN 0.147 nan 8.270 nan 0.000 0.433 57 L N 0.861 121.923 121.223 -0.269 0.000 2.042 57 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 57 L C 2.045 178.730 176.870 -0.309 0.000 1.076 57 L CA 1.851 56.475 54.840 -0.360 0.000 0.749 57 L CB -0.432 41.244 42.059 -0.638 0.000 0.893 57 L HN 0.168 nan 8.230 nan 0.000 0.432 58 R N -0.841 119.505 120.500 -0.258 0.000 2.120 58 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 58 R C 2.090 178.345 176.300 -0.075 0.000 1.123 58 R CA 1.048 57.088 56.100 -0.100 0.000 0.975 58 R CB -0.742 29.544 30.300 -0.024 0.000 0.866 58 R HN 0.577 nan 8.270 nan 0.000 0.446 59 G N -0.016 108.725 108.800 -0.099 0.000 2.572 59 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.216 59 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.216 59 G C 1.261 176.118 174.900 -0.071 0.000 1.133 59 G CA 0.094 45.149 45.100 -0.074 0.000 0.791 59 G HN 0.144 nan 8.290 nan 0.000 0.538 60 L N -0.638 120.529 121.223 -0.093 0.000 2.463 60 L HA 0.281 4.621 4.340 -0.001 0.000 0.219 60 L C 1.038 177.869 176.870 -0.066 0.000 1.088 60 L CA 0.517 55.308 54.840 -0.082 0.000 0.849 60 L CB 0.550 42.546 42.059 -0.104 0.000 1.012 60 L HN 0.173 nan 8.230 nan 0.000 0.468 61 T N -1.922 112.593 114.554 -0.064 0.000 2.885 61 T HA 0.459 4.809 4.350 -0.001 0.000 0.322 61 T C 0.217 174.922 174.700 0.009 0.000 1.387 61 T CA -0.067 62.016 62.100 -0.028 0.000 1.041 61 T CB 1.806 70.654 68.868 -0.032 0.000 1.287 61 T HN 0.040 nan 8.240 nan 0.000 0.491 62 G N 2.264 111.078 108.800 0.024 0.000 3.126 62 G HA2 0.216 4.175 3.960 -0.001 0.000 0.224 62 G HA3 0.216 4.175 3.960 -0.001 0.000 0.224 62 G C 0.526 175.460 174.900 0.058 0.000 1.142 62 G CA -0.269 44.857 45.100 0.043 0.000 0.759 62 G HN 0.575 nan 8.290 nan 0.000 0.550 63 R N 0.656 121.192 120.500 0.060 0.000 2.637 63 R HA 0.301 4.641 4.340 -0.001 0.000 0.269 63 R C -2.636 173.713 176.300 0.083 0.000 1.089 63 R CA -1.968 54.167 56.100 0.058 0.000 1.177 63 R CB -0.389 29.936 30.300 0.042 0.000 1.091 63 R HN -0.036 nan 8.270 nan 0.000 0.540 64 P HA 0.109 nan 4.420 nan 0.000 0.271 64 P C -0.885 176.363 177.300 -0.086 0.000 1.216 64 P CA 0.169 63.221 63.100 -0.080 0.000 0.776 64 P CB 0.349 32.031 31.700 -0.030 0.000 0.881 65 F N -0.382 119.429 119.950 -0.232 0.000 2.664 65 F HA 0.871 5.398 4.527 -0.001 0.000 0.317 65 F C -0.314 175.166 175.800 -0.533 0.000 1.108 65 F CA -1.174 56.600 58.000 -0.375 0.000 0.957 65 F CB 0.879 39.702 39.000 -0.294 0.000 1.365 65 F HN 0.371 nan 8.300 nan 0.000 0.475 66 G N 0.124 108.486 108.800 -0.730 0.000 2.537 66 G HA2 0.667 4.627 3.960 -0.001 0.000 0.308 66 G HA3 0.667 4.627 3.960 -0.001 0.000 0.308 66 G C -2.197 172.285 174.900 -0.696 0.000 1.237 66 G CA -1.249 43.101 45.100 -1.250 0.000 0.968 66 G HN 0.734 nan 8.290 nan 0.000 0.481 67 V N 1.247 121.024 119.914 -0.228 0.000 2.638 67 V HA 0.440 4.560 4.120 -0.001 0.000 0.306 67 V C -0.564 175.652 176.094 0.203 0.000 1.052 67 V CA -1.179 61.178 62.300 0.096 0.000 0.885 67 V CB 1.813 33.662 31.823 0.043 0.000 0.999 67 V HN 0.789 nan 8.190 nan 0.000 0.424 68 N N 3.034 121.837 118.700 0.171 0.000 2.399 68 N HA 0.687 5.426 4.740 -0.001 0.000 0.295 68 N C -1.010 174.413 175.510 -0.144 0.000 1.048 68 N CA -0.213 52.823 53.050 -0.023 0.000 0.886 68 N CB 2.346 40.760 38.487 -0.121 0.000 1.185 68 N HN 0.645 nan 8.380 nan 0.000 0.487 69 V N 0.417 120.245 119.914 -0.143 0.000 2.823 69 V HA 0.655 4.775 4.120 -0.001 0.000 0.312 69 V C -0.911 175.348 176.094 0.276 0.000 1.072 69 V CA -0.885 61.389 62.300 -0.042 0.000 0.937 69 V CB 1.323 33.165 31.823 0.031 0.000 1.013 69 V HN 0.330 nan 8.190 nan 0.000 0.430 70 F N 3.529 123.560 119.950 0.135 0.000 2.396 70 F HA 0.647 5.174 4.527 -0.001 0.000 0.343 70 F C 0.584 176.508 175.800 0.207 0.000 1.104 70 F CA -1.778 56.353 58.000 0.218 0.000 1.161 70 F CB 1.350 40.467 39.000 0.195 0.000 1.146 70 F HN 0.376 nan 8.300 nan 0.000 0.522 71 M N 4.115 123.930 119.600 0.358 0.000 2.238 71 M HA 0.225 4.705 4.480 -0.001 0.000 0.347 71 M C -2.168 174.098 176.300 -0.057 0.000 1.173 71 M CA -2.302 52.997 55.300 -0.001 0.000 1.147 71 M CB 0.005 32.598 32.600 -0.012 0.000 1.547 71 M HN 0.188 nan 8.290 nan 0.000 0.455 72 P HA 0.065 nan 4.420 nan 0.000 0.269 72 P C -0.602 176.654 177.300 -0.072 0.000 1.209 72 P CA 0.022 63.045 63.100 -0.128 0.000 0.776 72 P CB 0.513 32.105 31.700 -0.180 0.000 0.876 73 Q N 3.079 122.863 119.800 -0.027 0.000 2.266 73 Q HA 0.405 4.745 4.340 -0.001 0.000 0.261 73 Q C -2.153 173.838 176.000 -0.014 0.000 0.985 73 Q CA -2.142 53.649 55.803 -0.020 0.000 0.873 73 Q CB 0.581 29.318 28.738 -0.001 0.000 1.306 73 Q HN 0.378 nan 8.270 nan 0.000 0.447 74 P HA 0.031 nan 4.420 nan 0.000 0.271 74 P C 0.069 177.372 177.300 0.005 0.000 1.216 74 P CA -0.164 62.934 63.100 -0.004 0.000 0.776 74 P CB 1.065 32.763 31.700 -0.004 0.000 0.881 75 E N 2.452 122.657 120.200 0.009 0.000 2.422 75 E HA 0.063 4.413 4.350 -0.001 0.000 0.260 75 E C 0.638 177.247 176.600 0.016 0.000 1.108 75 E CA -0.195 56.214 56.400 0.014 0.000 0.943 75 E CB 0.217 29.927 29.700 0.016 0.000 0.961 75 E HN 0.490 nan 8.360 nan 0.000 0.443 81 A N 0.698 123.550 122.820 0.054 0.000 1.969 81 A HA 0.250 4.570 4.320 -0.001 0.000 0.218 81 A C 2.423 180.071 177.584 0.107 0.000 1.169 81 A CA 2.134 54.212 52.037 0.069 0.000 0.635 81 A CB -0.403 18.625 19.000 0.047 0.000 0.810 81 A HN 0.642 nan 8.150 nan 0.000 0.445 82 V N 0.047 120.022 119.914 0.103 0.000 2.515 82 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 82 V C 2.454 178.641 176.094 0.155 0.000 1.058 82 V CA 2.073 64.460 62.300 0.145 0.000 1.064 82 V CB -0.609 31.283 31.823 0.115 0.000 0.675 82 V HN 0.772 nan 8.190 nan 0.000 0.461 83 E N 0.327 120.592 120.200 0.109 0.000 2.072 83 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 83 E C 2.204 178.872 176.600 0.113 0.000 0.985 83 E CA 1.526 57.980 56.400 0.090 0.000 0.801 83 E CB 0.050 29.782 29.700 0.052 0.000 0.750 83 E HN 0.438 nan 8.360 nan 0.000 0.452 84 V N 0.668 120.655 119.914 0.121 0.000 2.343 84 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 84 V C 2.200 178.419 176.094 0.208 0.000 1.051 84 V CA 1.869 64.254 62.300 0.141 0.000 1.036 84 V CB -0.738 31.155 31.823 0.117 0.000 0.654 84 V HN 0.388 nan 8.190 nan 0.000 0.451 85 Y N 1.336 121.680 120.300 0.073 0.000 2.200 85 Y HA -0.131 4.419 4.550 -0.001 0.000 0.290 85 Y C 2.412 178.336 175.900 0.040 0.000 1.137 85 Y CA 0.996 59.132 58.100 0.061 0.000 1.163 85 Y CB -0.697 37.805 38.460 0.070 0.000 0.988 85 Y HN 0.156 nan 8.280 nan 0.000 0.518 86 A N -0.851 122.014 122.820 0.074 0.000 1.933 86 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 86 A C 2.068 179.638 177.584 -0.022 0.000 1.175 86 A CA 2.042 54.073 52.037 -0.011 0.000 0.628 86 A CB -1.234 17.805 19.000 0.065 0.000 0.814 86 A HN 0.686 nan 8.150 nan 0.000 0.444 87 H N -0.035 119.004 119.070 -0.051 0.000 2.353 87 H HA -0.090 4.466 4.556 -0.001 0.000 0.300 87 H C 2.017 177.291 175.328 -0.089 0.000 1.090 87 H CA 2.153 58.170 56.048 -0.051 0.000 1.327 87 H CB -0.238 29.508 29.762 -0.026 0.000 1.383 87 H HN 0.590 nan 8.280 nan 0.000 0.508 88 Q N -0.290 119.408 119.800 -0.170 0.000 2.364 88 Q HA -0.038 4.301 4.340 -0.001 0.000 0.207 88 Q C 1.756 177.571 176.000 -0.308 0.000 0.970 88 Q CA 0.993 56.650 55.803 -0.244 0.000 0.888 88 Q CB 0.184 28.842 28.738 -0.133 0.000 0.951 88 Q HN 0.508 nan 8.270 nan 0.000 0.469 89 L N -0.358 120.638 121.223 -0.378 0.000 2.592 89 L HA 0.159 4.498 4.340 -0.001 0.000 0.227 89 L C 2.146 178.907 176.870 -0.182 0.000 1.127 89 L CA -0.085 54.526 54.840 -0.382 0.000 0.884 89 L CB -0.271 41.535 42.059 -0.421 0.000 1.065 89 L HN 0.156 nan 8.230 nan 0.000 0.457 90 A N 0.993 123.706 122.820 -0.179 0.000 1.927 90 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 90 A C 2.369 179.920 177.584 -0.056 0.000 1.185 90 A CA 2.090 54.061 52.037 -0.110 0.000 0.639 90 A CB -1.064 17.835 19.000 -0.168 0.000 0.820 90 A HN 0.440 nan 8.150 nan 0.000 0.451 91 G N -0.744 108.011 108.800 -0.074 0.000 2.422 91 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 91 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 91 G C 1.378 176.312 174.900 0.057 0.000 1.146 91 G CA 0.930 46.020 45.100 -0.016 0.000 0.769 91 G HN 0.532 nan 8.290 nan 0.000 0.547 92 E N 1.047 121.283 120.200 0.060 0.000 2.077 92 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 92 E C 2.946 179.716 176.600 0.282 0.000 0.989 92 E CA 1.032 57.556 56.400 0.206 0.000 0.800 92 E CB -0.577 29.264 29.700 0.236 0.000 0.746 92 E HN 0.365 nan 8.360 nan 0.000 0.452 93 A N 1.786 124.705 122.820 0.165 0.000 1.877 93 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 93 A C 2.467 180.129 177.584 0.131 0.000 1.186 93 A CA 2.249 54.375 52.037 0.149 0.000 0.620 93 A CB -0.672 18.371 19.000 0.072 0.000 0.822 93 A HN 0.276 nan 8.150 nan 0.000 0.443 94 A N -1.387 121.492 122.820 0.098 0.000 1.902 94 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 94 A C 2.140 179.768 177.584 0.074 0.000 1.181 94 A CA 1.387 53.468 52.037 0.072 0.000 0.623 94 A CB -0.917 18.122 19.000 0.064 0.000 0.818 94 A HN 0.849 nan 8.150 nan 0.000 0.443 95 W N -0.301 120.941 121.300 -0.097 0.000 2.354 95 W HA -0.203 4.456 4.660 -0.001 0.000 0.315 95 W C 1.202 177.587 176.519 -0.222 0.000 1.206 95 W CA 1.800 59.018 57.345 -0.212 0.000 1.290 95 W CB -0.389 28.850 29.460 -0.368 0.000 1.152 95 W HN 0.458 nan 8.180 nan 0.000 0.489 96 Y N 1.148 121.526 120.300 0.129 0.000 2.519 96 Y HA 0.026 4.576 4.550 -0.000 0.000 0.311 96 Y C 0.548 176.428 175.900 -0.034 0.000 1.207 96 Y CA 0.825 58.942 58.100 0.027 0.000 1.289 96 Y CB -1.090 37.446 38.460 0.126 0.000 1.059 96 Y HN 0.073 nan 8.280 nan 0.000 0.507 97 E N 0.677 120.900 120.200 0.037 0.000 2.246 97 E HA -0.258 4.092 4.350 -0.001 0.000 0.173 97 E C 0.284 176.912 176.600 0.047 0.000 1.532 97 E CA 0.913 57.319 56.400 0.009 0.000 0.672 97 E CB -1.086 28.584 29.700 -0.049 0.000 1.078 97 E HN 0.395 nan 8.360 nan 0.000 0.338 98 T N -0.596 114.001 114.554 0.071 0.000 2.630 98 T HA 0.428 4.778 4.350 -0.001 0.000 0.300 98 T C -1.601 173.132 174.700 0.054 0.000 1.261 98 T CA -0.662 61.473 62.100 0.058 0.000 1.060 98 T CB 1.748 70.656 68.868 0.068 0.000 1.670 98 T HN 0.177 nan 8.240 nan 0.000 0.473 99 E N 0.735 120.960 120.200 0.043 0.000 2.293 99 E HA 0.558 4.907 4.350 -0.001 0.000 0.270 99 E C -0.693 175.929 176.600 0.035 0.000 0.879 99 E CA -0.704 55.718 56.400 0.037 0.000 0.756 99 E CB 1.961 31.677 29.700 0.026 0.000 1.208 99 E HN 0.476 nan 8.360 nan 0.000 0.428 100 L N 1.603 122.847 121.223 0.035 0.000 2.483 100 L HA 0.189 4.529 4.340 -0.001 0.000 0.275 100 L C 1.111 178.000 176.870 0.032 0.000 1.220 100 L CA -0.003 54.857 54.840 0.034 0.000 0.833 100 L CB 0.004 42.081 42.059 0.030 0.000 1.102 100 L HN 0.630 nan 8.230 nan 0.000 0.490 101 G N 0.246 109.067 108.800 0.036 0.000 2.616 101 G HA2 0.045 4.005 3.960 -0.001 0.000 0.268 101 G HA3 0.045 4.005 3.960 -0.001 0.000 0.268 101 G C -0.646 174.281 174.900 0.045 0.000 1.213 101 G CA -0.432 44.690 45.100 0.037 0.000 0.926 101 G HN 0.670 nan 8.290 nan 0.000 0.523 102 D N 0.309 120.721 120.400 0.020 0.000 2.325 102 D HA 0.164 4.804 4.640 -0.001 0.000 0.251 102 D C -1.011 175.305 176.300 0.028 0.000 1.196 102 D CA -1.869 52.134 54.000 0.005 0.000 0.866 102 D CB 1.758 42.534 40.800 -0.040 0.000 1.101 102 D HN 0.036 nan 8.370 nan 0.000 0.476 103 P HA -0.019 nan 4.420 nan 0.000 0.233 103 P C 0.006 177.374 177.300 0.113 0.000 1.167 103 P CA 0.470 63.652 63.100 0.137 0.000 0.770 103 P CB 0.572 32.343 31.700 0.119 0.000 0.837 104 D N 0.201 120.620 120.400 0.032 0.000 2.491 104 D HA 0.163 4.803 4.640 -0.001 0.000 0.228 104 D C 1.305 177.573 176.300 -0.053 0.000 1.183 104 D CA 0.044 54.051 54.000 0.012 0.000 0.827 104 D CB 0.145 40.952 40.800 0.010 0.000 0.989 104 D HN 0.110 nan 8.370 nan 0.000 0.494 105 G N -0.216 108.470 108.800 -0.190 0.000 2.611 105 G HA2 0.368 4.327 3.960 -0.001 0.000 0.273 105 G HA3 0.368 4.327 3.960 -0.001 0.000 0.273 105 G C 0.729 175.548 174.900 -0.134 0.000 1.305 105 G CA -0.298 44.605 45.100 -0.327 0.000 1.010 105 G HN 0.137 nan 8.290 nan 0.000 0.509 106 G N -1.703 107.053 108.800 -0.073 0.000 2.630 106 G HA2 0.329 4.288 3.960 -0.001 0.000 0.236 106 G HA3 0.329 4.288 3.960 -0.001 0.000 0.236 106 G C 0.551 175.537 174.900 0.143 0.000 1.248 106 G CA -0.441 44.687 45.100 0.046 0.000 0.844 106 G HN 0.560 nan 8.290 nan 0.000 0.588 107 R N -0.551 120.006 120.500 0.095 0.000 2.531 107 R HA 0.105 4.445 4.340 -0.001 0.000 0.316 107 R C 1.010 177.342 176.300 0.054 0.000 0.955 107 R CA 0.675 56.812 56.100 0.062 0.000 1.120 107 R CB 0.698 31.014 30.300 0.025 0.000 1.361 107 R HN 0.746 nan 8.270 nan 0.000 0.534 108 D N -0.453 119.996 120.400 0.082 0.000 2.327 108 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 108 D C 0.114 176.506 176.300 0.153 0.000 0.989 108 D CA 0.025 54.084 54.000 0.099 0.000 0.873 108 D CB 0.143 41.011 40.800 0.114 0.000 0.955 108 D HN -0.088 nan 8.370 nan 0.000 0.515 109 D N -0.544 119.948 120.400 0.154 0.000 2.723 109 D HA -0.145 4.494 4.640 -0.001 0.000 0.236 109 D C 1.115 177.505 176.300 0.150 0.000 1.138 109 D CA 1.141 55.240 54.000 0.165 0.000 0.676 109 D CB -1.367 39.543 40.800 0.184 0.000 1.069 109 D HN 0.598 nan 8.370 nan 0.000 0.430 110 G N -0.574 108.310 108.800 0.141 0.000 2.283 110 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.280 110 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.280 110 G C 0.683 175.672 174.900 0.148 0.000 1.029 110 G CA 0.747 45.917 45.100 0.116 0.000 0.840 110 G HN 0.590 nan 8.290 nan 0.000 0.505 111 Y N 0.898 121.235 120.300 0.062 0.000 2.053 111 Y HA -0.199 4.351 4.550 -0.001 0.000 0.277 111 Y C 2.410 178.345 175.900 0.059 0.000 1.159 111 Y CA 2.517 60.663 58.100 0.077 0.000 1.125 111 Y CB -0.139 38.380 38.460 0.099 0.000 0.969 111 Y HN 0.357 nan 8.280 nan 0.000 0.492 112 D N -0.109 120.326 120.400 0.059 0.000 2.092 112 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 112 D C 2.309 178.560 176.300 -0.083 0.000 0.994 112 D CA 1.731 55.697 54.000 -0.057 0.000 0.828 112 D CB -0.802 40.016 40.800 0.030 0.000 0.963 112 D HN 0.473 nan 8.370 nan 0.000 0.450 113 A N 0.912 123.712 122.820 -0.033 0.000 1.933 113 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 113 A C 2.071 179.607 177.584 -0.080 0.000 1.175 113 A CA 1.535 53.544 52.037 -0.047 0.000 0.628 113 A CB -0.364 18.626 19.000 -0.016 0.000 0.814 113 A HN 0.160 nan 8.150 nan 0.000 0.444 114 K N -0.396 119.961 120.400 -0.071 0.000 2.057 114 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 114 K C 1.826 178.349 176.600 -0.128 0.000 1.050 114 K CA 1.223 57.460 56.287 -0.084 0.000 0.935 114 K CB -0.341 32.134 32.500 -0.041 0.000 0.715 114 K HN 0.441 nan 8.250 nan 0.000 0.439 115 L N 0.549 121.657 121.223 -0.191 0.000 2.083 115 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 115 L C 2.570 179.358 176.870 -0.136 0.000 1.083 115 L CA 0.975 55.702 54.840 -0.189 0.000 0.752 115 L CB -0.577 41.299 42.059 -0.304 0.000 0.899 115 L HN 0.227 nan 8.230 nan 0.000 0.433 116 A N -0.313 122.427 122.820 -0.134 0.000 1.908 116 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 116 A C 2.326 179.822 177.584 -0.146 0.000 1.181 116 A CA 1.852 53.819 52.037 -0.117 0.000 0.627 116 A CB -0.790 18.149 19.000 -0.103 0.000 0.818 116 A HN 0.199 nan 8.150 nan 0.000 0.445 117 V N 0.014 119.815 119.914 -0.187 0.000 2.307 117 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 117 V C 2.497 178.472 176.094 -0.197 0.000 1.045 117 V CA 1.898 64.025 62.300 -0.289 0.000 1.024 117 V CB -0.691 30.919 31.823 -0.355 0.000 0.651 117 V HN 0.571 nan 8.190 nan 0.000 0.449 118 L N -0.917 120.232 121.223 -0.124 0.000 2.275 118 L HA -0.107 4.233 4.340 -0.001 0.000 0.215 118 L C 2.157 178.990 176.870 -0.060 0.000 1.119 118 L CA 1.128 55.924 54.840 -0.073 0.000 0.790 118 L CB -0.316 41.704 42.059 -0.065 0.000 0.919 118 L HN 0.322 nan 8.230 nan 0.000 0.443 119 L N -1.055 120.126 121.223 -0.070 0.000 2.298 119 L HA -0.058 4.282 4.340 -0.001 0.000 0.209 119 L C 1.968 178.806 176.870 -0.052 0.000 1.084 119 L CA 0.535 55.344 54.840 -0.051 0.000 0.816 119 L CB -0.167 41.862 42.059 -0.050 0.000 0.967 119 L HN 0.167 nan 8.230 nan 0.000 0.460 120 D N -0.323 120.031 120.400 -0.075 0.000 2.234 120 D HA -0.175 4.465 4.640 -0.001 0.000 0.205 120 D C 0.650 176.926 176.300 -0.040 0.000 0.962 120 D CA 0.909 54.869 54.000 -0.067 0.000 0.855 120 D CB 0.361 41.100 40.800 -0.102 0.000 0.951 120 D HN 0.008 nan 8.370 nan 0.000 0.500 121 D N -0.376 120.003 120.400 -0.036 0.000 2.735 121 D HA 0.224 4.863 4.640 -0.001 0.000 0.291 121 D C -2.612 173.703 176.300 0.024 0.000 1.205 121 D CA -1.763 52.252 54.000 0.026 0.000 0.777 121 D CB 0.622 41.489 40.800 0.111 0.000 1.234 121 D HN -0.009 nan 8.370 nan 0.000 0.520 122 P HA -0.104 nan 4.420 nan 0.000 0.263 122 P C -0.081 177.184 177.300 -0.058 0.000 1.162 122 P CA 0.144 63.224 63.100 -0.034 0.000 0.758 122 P CB 0.606 32.283 31.700 -0.038 0.000 0.773 123 V N 1.529 121.373 119.914 -0.117 0.000 2.994 123 V HA 0.471 4.591 4.120 -0.001 0.000 0.318 123 V C -1.925 173.960 176.094 -0.348 0.000 1.085 123 V CA -2.213 59.916 62.300 -0.285 0.000 0.998 123 V CB 1.315 32.962 31.823 -0.293 0.000 1.063 123 V HN 0.270 nan 8.190 nan 0.000 0.447 124 P HA -0.004 nan 4.420 nan 0.000 0.215 124 P C 0.082 177.217 177.300 -0.275 0.000 1.157 124 P CA 1.142 64.017 63.100 -0.375 0.000 0.868 124 P CB 0.091 31.516 31.700 -0.458 0.000 0.788 125 V N -1.339 118.358 119.914 -0.360 0.000 2.841 125 V HA 0.388 4.507 4.120 -0.001 0.000 0.310 125 V C -0.549 175.422 176.094 -0.206 0.000 1.090 125 V CA -0.757 61.408 62.300 -0.224 0.000 0.930 125 V CB 2.977 34.664 31.823 -0.227 0.000 1.014 125 V HN -0.379 nan 8.190 nan 0.000 0.425 126 V N 2.788 122.660 119.914 -0.070 0.000 2.623 126 V HA 0.694 4.813 4.120 -0.001 0.000 0.304 126 V C -0.214 175.836 176.094 -0.073 0.000 1.054 126 V CA -0.373 61.865 62.300 -0.104 0.000 0.882 126 V CB 2.353 34.059 31.823 -0.195 0.000 1.002 126 V HN 1.044 nan 8.190 nan 0.000 0.424 127 S N 4.021 119.679 115.700 -0.070 0.000 2.607 127 S HA 0.895 5.365 4.470 -0.001 0.000 0.303 127 S C -1.133 173.276 174.600 -0.320 0.000 1.086 127 S CA -0.622 57.546 58.200 -0.054 0.000 0.995 127 S CB 1.918 65.125 63.200 0.011 0.000 1.084 127 S HN 0.318 nan 8.310 nan 0.000 0.507 128 F N 0.431 120.445 119.950 0.106 0.000 2.546 128 F HA 0.533 5.059 4.527 -0.001 0.000 0.320 128 F C 0.564 176.436 175.800 0.120 0.000 1.076 128 F CA -0.648 57.429 58.000 0.128 0.000 0.928 128 F CB 1.952 41.017 39.000 0.109 0.000 1.189 128 F HN 0.688 nan 8.300 nan 0.000 0.465 129 H N 1.979 121.134 119.070 0.140 0.000 2.690 129 H HA 0.366 4.922 4.556 -0.001 0.000 0.368 129 H C -0.836 174.397 175.328 -0.157 0.000 1.150 129 H CA -0.858 55.080 56.048 -0.183 0.000 1.174 129 H CB 1.445 30.918 29.762 -0.481 0.000 1.684 129 H HN 0.654 nan 8.280 nan 0.000 0.538 130 F N 0.493 120.221 119.950 -0.369 0.000 2.937 130 F HA -0.145 4.382 4.527 -0.001 0.000 0.290 130 F C 0.699 176.385 175.800 -0.189 0.000 0.802 130 F CA 1.179 58.998 58.000 -0.302 0.000 1.336 130 F CB -1.666 37.154 39.000 -0.301 0.000 1.438 130 F HN 0.941 nan 8.300 nan 0.000 0.469 131 G N -1.644 107.082 108.800 -0.124 0.000 2.357 131 G HA2 0.435 4.395 3.960 -0.001 0.000 0.289 131 G HA3 0.435 4.395 3.960 -0.001 0.000 0.289 131 G C -1.628 172.973 174.900 -0.499 0.000 1.302 131 G CA -0.411 44.459 45.100 -0.384 0.000 0.936 131 G HN 0.588 nan 8.290 nan 0.000 0.513 132 V N 1.531 121.164 119.914 -0.468 0.000 2.487 132 V HA 0.605 4.725 4.120 -0.001 0.000 0.298 132 V C -1.904 174.019 176.094 -0.285 0.000 1.028 132 V CA -1.211 60.879 62.300 -0.350 0.000 0.860 132 V CB 1.681 33.332 31.823 -0.287 0.000 0.991 132 V HN 0.693 nan 8.190 nan 0.000 0.427 133 P HA 0.113 nan 4.420 nan 0.000 0.272 133 P C -0.331 176.850 177.300 -0.198 0.000 1.240 133 P CA -0.292 62.597 63.100 -0.351 0.000 0.791 133 P CB 0.441 31.697 31.700 -0.741 0.000 0.978 134 D N 0.963 121.302 120.400 -0.102 0.000 2.423 134 D HA -0.047 4.593 4.640 -0.001 0.000 0.238 134 D C 1.190 177.448 176.300 -0.071 0.000 1.142 134 D CA -0.036 53.928 54.000 -0.061 0.000 0.884 134 D CB 0.819 41.610 40.800 -0.015 0.000 1.199 134 D HN 0.377 nan 8.370 nan 0.000 0.438 135 R N 2.225 122.694 120.500 -0.051 0.000 2.293 135 R HA -0.086 4.254 4.340 -0.001 0.000 0.219 135 R C 1.015 177.297 176.300 -0.029 0.000 1.091 135 R CA 0.742 56.817 56.100 -0.042 0.000 1.004 135 R CB 0.006 30.291 30.300 -0.027 0.000 0.865 135 R HN 0.368 nan 8.270 nan 0.000 0.469 136 E N 1.082 121.269 120.200 -0.022 0.000 2.158 136 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 136 E C 2.131 178.724 176.600 -0.012 0.000 0.982 136 E CA 0.875 57.268 56.400 -0.012 0.000 0.823 136 E CB 0.019 29.716 29.700 -0.006 0.000 0.766 136 E HN 0.217 nan 8.360 nan 0.000 0.468 137 V N 1.573 121.475 119.914 -0.021 0.000 2.358 137 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 137 V C 2.402 178.495 176.094 -0.002 0.000 1.047 137 V CA 1.260 63.551 62.300 -0.015 0.000 1.035 137 V CB -0.372 31.431 31.823 -0.032 0.000 0.658 137 V HN 0.196 nan 8.190 nan 0.000 0.452 138 I N 0.360 120.910 120.570 -0.033 0.000 2.226 138 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 138 I C 2.640 178.769 176.117 0.020 0.000 1.100 138 I CA 1.490 62.792 61.300 0.003 0.000 1.374 138 I CB -0.529 37.456 38.000 -0.025 0.000 1.057 138 I HN 0.301 nan 8.210 nan 0.000 0.413 139 A N 0.611 123.434 122.820 0.005 0.000 1.898 139 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 139 A C 2.419 180.008 177.584 0.009 0.000 1.181 139 A CA 1.666 53.707 52.037 0.006 0.000 0.620 139 A CB -0.588 18.412 19.000 0.000 0.000 0.819 139 A HN 0.338 nan 8.150 nan 0.000 0.442 140 R N -0.492 120.012 120.500 0.008 0.000 2.092 140 R HA 0.012 4.352 4.340 -0.001 0.000 0.231 140 R C 1.913 178.220 176.300 0.012 0.000 1.119 140 R CA 1.223 57.326 56.100 0.005 0.000 0.970 140 R CB -0.339 29.960 30.300 -0.001 0.000 0.864 140 R HN 0.516 nan 8.270 nan 0.000 0.440 141 L N 0.156 121.397 121.223 0.030 0.000 2.093 141 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 141 L C 2.827 179.712 176.870 0.026 0.000 1.085 141 L CA 1.302 56.165 54.840 0.039 0.000 0.755 141 L CB -0.418 41.697 42.059 0.093 0.000 0.904 141 L HN 0.253 nan 8.230 nan 0.000 0.435 142 R N 0.544 121.061 120.500 0.028 0.000 2.073 142 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 142 R C 2.411 178.715 176.300 0.006 0.000 1.134 142 R CA 1.485 57.596 56.100 0.019 0.000 0.952 142 R CB -0.111 30.201 30.300 0.019 0.000 0.850 142 R HN 0.251 nan 8.270 nan 0.000 0.433 143 R N -0.192 120.310 120.500 0.004 0.000 2.152 143 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 143 R C 2.081 178.378 176.300 -0.005 0.000 1.117 143 R CA 1.221 57.321 56.100 -0.001 0.000 0.981 143 R CB -0.215 30.084 30.300 -0.002 0.000 0.870 143 R HN 0.276 nan 8.270 nan 0.000 0.451 144 A N -0.017 122.800 122.820 -0.006 0.000 2.206 144 A HA 0.169 4.489 4.320 -0.001 0.000 0.211 144 A C 1.470 179.042 177.584 -0.018 0.000 1.158 144 A CA 0.897 52.926 52.037 -0.012 0.000 0.761 144 A CB -0.085 18.906 19.000 -0.014 0.000 0.801 144 A HN 0.459 nan 8.150 nan 0.000 0.473 145 G N -1.848 106.943 108.800 -0.016 0.000 2.141 145 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.231 145 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.231 145 G C 0.266 175.146 174.900 -0.033 0.000 0.984 145 G CA 0.321 45.407 45.100 -0.023 0.000 0.660 145 G HN 0.600 nan 8.290 nan 0.000 0.525 146 T N 1.766 116.304 114.554 -0.027 0.000 2.767 146 T HA 0.599 4.948 4.350 -0.001 0.000 0.288 146 T C 0.769 175.467 174.700 -0.003 0.000 0.963 146 T CA -0.360 61.718 62.100 -0.037 0.000 1.019 146 T CB 1.464 70.311 68.868 -0.035 0.000 0.923 146 T HN 0.317 nan 8.240 nan 0.000 0.468 147 L N 3.727 124.945 121.223 -0.009 0.000 2.417 147 L HA 0.443 4.783 4.340 -0.001 0.000 0.268 147 L C 1.020 177.931 176.870 0.067 0.000 1.158 147 L CA -0.585 54.273 54.840 0.030 0.000 0.819 147 L CB 0.687 42.764 42.059 0.031 0.000 1.112 147 L HN 0.715 nan 8.230 nan 0.000 0.458 148 T N 0.732 115.352 114.554 0.110 0.000 2.829 148 T HA 0.748 5.098 4.350 -0.001 0.000 0.280 148 T C -0.675 174.140 174.700 0.192 0.000 0.999 148 T CA -0.811 61.402 62.100 0.188 0.000 0.983 148 T CB 1.860 70.876 68.868 0.247 0.000 0.968 148 T HN 0.168 nan 8.240 nan 0.000 0.446 149 L N 2.337 123.702 121.223 0.237 0.000 2.370 149 L HA 0.832 5.172 4.340 -0.001 0.000 0.266 149 L C -0.720 176.308 176.870 0.263 0.000 1.002 149 L CA -0.868 54.096 54.840 0.207 0.000 0.818 149 L CB 2.453 44.620 42.059 0.179 0.000 1.325 149 L HN 0.691 nan 8.230 nan 0.000 0.418 150 V N -0.073 119.959 119.914 0.198 0.000 2.808 150 V HA 0.528 4.648 4.120 -0.001 0.000 0.308 150 V C -0.218 175.966 176.094 0.149 0.000 1.099 150 V CA -0.712 61.706 62.300 0.197 0.000 0.920 150 V CB 2.242 34.148 31.823 0.139 0.000 1.014 150 V HN 0.757 nan 8.190 nan 0.000 0.425 151 T N 3.538 118.182 114.554 0.150 0.000 2.897 151 T HA 0.682 5.032 4.350 -0.001 0.000 0.294 151 T C 0.047 174.849 174.700 0.170 0.000 1.004 151 T CA 0.137 62.313 62.100 0.126 0.000 1.106 151 T CB 1.282 70.228 68.868 0.131 0.000 0.949 151 T HN 1.102 nan 8.240 nan 0.000 0.520 152 A N 1.504 124.376 122.820 0.087 0.000 2.449 152 A HA 0.655 4.975 4.320 -0.001 0.000 0.302 152 A C 0.774 178.325 177.584 -0.055 0.000 1.048 152 A CA -0.655 51.383 52.037 0.002 0.000 0.708 152 A CB 1.354 20.362 19.000 0.013 0.000 1.274 152 A HN 0.828 nan 8.150 nan 0.000 0.410 153 T N -2.121 112.358 114.554 -0.125 0.000 3.044 153 T HA 0.401 4.751 4.350 -0.001 0.000 0.260 153 T C 0.520 175.172 174.700 -0.081 0.000 1.019 153 T CA 0.837 62.886 62.100 -0.085 0.000 0.921 153 T CB -0.472 68.345 68.868 -0.085 0.000 1.053 153 T HN 1.507 nan 8.240 nan 0.000 0.533 154 T N -1.557 112.934 114.554 -0.105 0.000 2.843 154 T HA 0.544 4.894 4.350 -0.001 0.000 0.302 154 T C -2.576 172.083 174.700 -0.067 0.000 1.232 154 T CA -1.487 60.565 62.100 -0.080 0.000 1.009 154 T CB 1.966 70.779 68.868 -0.092 0.000 1.254 154 T HN -0.287 nan 8.240 nan 0.000 0.504 155 P HA -0.021 nan 4.420 nan 0.000 0.220 155 P C 0.850 178.131 177.300 -0.031 0.000 1.148 155 P CA 1.107 64.190 63.100 -0.028 0.000 0.803 155 P CB 0.259 31.948 31.700 -0.018 0.000 0.782 156 E N 0.740 120.912 120.200 -0.045 0.000 2.047 156 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 156 E C 2.119 178.688 176.600 -0.052 0.000 0.987 156 E CA 1.209 57.584 56.400 -0.041 0.000 0.799 156 E CB -0.756 28.916 29.700 -0.045 0.000 0.752 156 E HN 0.421 nan 8.360 nan 0.000 0.449 157 E N 0.330 120.451 120.200 -0.131 0.000 2.110 157 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 157 E C 2.017 178.611 176.600 -0.010 0.000 0.988 157 E CA 0.892 57.158 56.400 -0.224 0.000 0.804 157 E CB -0.162 29.118 29.700 -0.699 0.000 0.745 157 E HN 0.262 nan 8.360 nan 0.000 0.458 158 A N 1.581 124.389 122.820 -0.020 0.000 1.902 158 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 158 A C 2.068 179.676 177.584 0.040 0.000 1.181 158 A CA 1.221 53.275 52.037 0.028 0.000 0.623 158 A CB -0.358 18.648 19.000 0.011 0.000 0.818 158 A HN 0.075 nan 8.150 nan 0.000 0.443 159 R N -0.548 119.966 120.500 0.023 0.000 2.096 159 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 159 R C 2.440 178.763 176.300 0.037 0.000 1.127 159 R CA 1.189 57.304 56.100 0.024 0.000 0.968 159 R CB -0.450 29.857 30.300 0.012 0.000 0.861 159 R HN 0.524 nan 8.270 nan 0.000 0.440 160 A N 0.595 123.450 122.820 0.059 0.000 1.933 160 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 160 A C 2.336 179.958 177.584 0.065 0.000 1.175 160 A CA 1.255 53.335 52.037 0.073 0.000 0.628 160 A CB -0.441 18.639 19.000 0.132 0.000 0.814 160 A HN 0.112 nan 8.150 nan 0.000 0.444 161 V N 0.055 120.026 119.914 0.096 0.000 2.295 161 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 161 V C 2.557 178.675 176.094 0.040 0.000 1.049 161 V CA 2.390 64.730 62.300 0.067 0.000 1.024 161 V CB -0.688 31.195 31.823 0.099 0.000 0.648 161 V HN 0.804 nan 8.190 nan 0.000 0.447 162 E N 0.363 120.588 120.200 0.041 0.000 2.051 162 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 162 E C 2.199 178.810 176.600 0.019 0.000 0.991 162 E CA 1.367 57.785 56.400 0.029 0.000 0.799 162 E CB -0.284 29.432 29.700 0.026 0.000 0.748 162 E HN 0.539 nan 8.360 nan 0.000 0.449 163 A N 0.908 123.739 122.820 0.017 0.000 2.024 163 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 163 A C 2.253 179.838 177.584 0.002 0.000 1.164 163 A CA 1.621 53.663 52.037 0.009 0.000 0.643 163 A CB -0.577 18.429 19.000 0.010 0.000 0.806 163 A HN 0.409 nan 8.150 nan 0.000 0.451 164 A N -1.973 120.845 122.820 -0.003 0.000 2.167 164 A HA 0.394 4.714 4.320 -0.001 0.000 0.214 164 A C 1.831 179.407 177.584 -0.014 0.000 1.151 164 A CA 1.270 53.295 52.037 -0.020 0.000 0.735 164 A CB -0.775 18.198 19.000 -0.045 0.000 0.802 164 A HN 1.877 nan 8.150 nan 0.000 0.467 165 G N -2.065 106.736 108.800 0.001 0.000 2.141 165 G HA2 0.121 4.081 3.960 -0.001 0.000 0.231 165 G HA3 0.121 4.081 3.960 -0.001 0.000 0.231 165 G C 0.416 175.328 174.900 0.021 0.000 0.984 165 G CA 0.259 45.364 45.100 0.009 0.000 0.660 165 G HN 1.535 nan 8.290 nan 0.000 0.525 166 A N 0.014 122.850 122.820 0.027 0.000 2.425 166 A HA 0.520 4.839 4.320 -0.001 0.000 0.242 166 A C 1.286 178.904 177.584 0.057 0.000 1.077 166 A CA 0.797 52.867 52.037 0.055 0.000 0.781 166 A CB 0.314 19.356 19.000 0.069 0.000 1.020 166 A HN 0.233 nan 8.150 nan 0.000 0.494 167 D N 0.285 120.727 120.400 0.070 0.000 2.183 167 D HA 0.209 4.848 4.640 -0.001 0.000 0.203 167 D C 0.681 177.017 176.300 0.061 0.000 0.969 167 D CA 1.908 55.943 54.000 0.059 0.000 0.842 167 D CB 0.147 40.984 40.800 0.060 0.000 0.957 167 D HN 0.723 nan 8.370 nan 0.000 0.484 168 A N -0.047 122.820 122.820 0.079 0.000 2.612 168 A HA 0.492 4.812 4.320 -0.001 0.000 0.293 168 A C -1.489 176.148 177.584 0.088 0.000 1.075 168 A CA -0.579 51.504 52.037 0.077 0.000 0.680 168 A CB 2.047 21.098 19.000 0.085 0.000 1.279 168 A HN -0.061 nan 8.150 nan 0.000 0.411 169 V N 2.140 122.100 119.914 0.076 0.000 2.513 169 V HA 0.675 4.795 4.120 -0.001 0.000 0.299 169 V C -0.851 175.287 176.094 0.072 0.000 1.035 169 V CA -0.783 61.564 62.300 0.080 0.000 0.889 169 V CB 1.348 33.211 31.823 0.067 0.000 0.988 169 V HN 0.680 nan 8.190 nan 0.000 0.440 170 I N 6.699 127.314 120.570 0.075 0.000 2.297 170 I HA 0.462 4.632 4.170 -0.001 0.000 0.291 170 I C 0.692 176.837 176.117 0.047 0.000 1.033 170 I CA -0.250 61.084 61.300 0.057 0.000 1.253 170 I CB 1.448 39.474 38.000 0.044 0.000 1.396 170 I HN 0.740 nan 8.210 nan 0.000 0.476 171 A N 7.189 130.031 122.820 0.036 0.000 2.437 171 A HA 0.198 4.518 4.320 -0.001 0.000 0.303 171 A C 0.086 177.682 177.584 0.020 0.000 1.324 171 A CA -0.268 51.783 52.037 0.023 0.000 0.983 171 A CB 0.037 19.049 19.000 0.020 0.000 1.142 171 A HN 0.756 nan 8.150 nan 0.000 0.541 172 Q N 3.129 122.938 119.800 0.016 0.000 2.360 172 Q HA 0.444 4.784 4.340 -0.001 0.000 0.254 172 Q C 0.462 176.467 176.000 0.008 0.000 0.975 172 Q CA -0.280 55.533 55.803 0.017 0.000 0.912 172 Q CB 0.921 29.677 28.738 0.031 0.000 1.212 172 Q HN 0.783 nan 8.270 nan 0.000 0.452 173 G N 1.443 110.250 108.800 0.012 0.000 2.616 173 G HA2 0.079 4.038 3.960 -0.001 0.000 0.268 173 G HA3 0.079 4.038 3.960 -0.001 0.000 0.268 173 G C 0.595 175.502 174.900 0.012 0.000 1.213 173 G CA -0.500 44.606 45.100 0.009 0.000 0.926 173 G HN 0.575 nan 8.290 nan 0.000 0.523 174 V N -0.192 119.729 119.914 0.010 0.000 2.720 174 V HA -0.085 4.035 4.120 -0.001 0.000 0.256 174 V C 2.442 178.551 176.094 0.026 0.000 1.082 174 V CA 2.367 64.676 62.300 0.014 0.000 1.101 174 V CB -0.503 31.326 31.823 0.011 0.000 0.693 174 V HN 0.777 nan 8.190 nan 0.000 0.479 175 E N 1.138 121.356 120.200 0.029 0.000 2.358 175 E HA 0.195 4.545 4.350 -0.001 0.000 0.195 175 E C 1.094 177.724 176.600 0.050 0.000 1.010 175 E CA 0.591 57.016 56.400 0.041 0.000 0.856 175 E CB -0.405 29.317 29.700 0.037 0.000 0.795 175 E HN 0.686 nan 8.360 nan 0.000 0.504 176 A N 1.274 124.117 122.820 0.039 0.000 2.555 176 A HA 0.384 4.704 4.320 -0.001 0.000 0.233 176 A C 0.910 178.524 177.584 0.051 0.000 1.060 176 A CA 0.583 52.644 52.037 0.040 0.000 0.759 176 A CB 0.038 19.054 19.000 0.027 0.000 0.995 176 A HN 0.230 nan 8.150 nan 0.000 0.506 177 G N -0.364 108.470 108.800 0.058 0.000 2.528 177 G HA2 0.647 4.607 3.960 -0.001 0.000 0.289 177 G HA3 0.647 4.607 3.960 -0.001 0.000 0.289 177 G C 0.696 175.618 174.900 0.037 0.000 1.192 177 G CA 0.334 45.484 45.100 0.082 0.000 0.921 177 G HN 2.318 nan 8.290 nan 0.000 0.512 178 G N -0.419 108.402 108.800 0.035 0.000 2.598 178 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.244 178 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.244 178 G C -0.199 174.574 174.900 -0.211 0.000 1.302 178 G CA 0.064 45.034 45.100 -0.216 0.000 0.903 178 G HN 1.042 nan 8.290 nan 0.000 0.575 179 H N 1.168 120.119 119.070 -0.198 0.000 2.764 179 H HA 0.420 4.975 4.556 -0.001 0.000 0.341 179 H C 0.869 176.212 175.328 0.025 0.000 1.072 179 H CA 0.129 56.156 56.048 -0.036 0.000 1.444 179 H CB 0.754 30.547 29.762 0.052 0.000 1.458 179 H HN 0.439 nan 8.280 nan 0.000 0.572 180 Q N 1.891 121.743 119.800 0.086 0.000 2.313 180 Q HA 0.091 4.430 4.340 -0.001 0.000 0.266 180 Q C 0.916 176.863 176.000 -0.088 0.000 0.989 180 Q CA 0.024 55.839 55.803 0.019 0.000 0.890 180 Q CB 1.193 29.934 28.738 0.005 0.000 1.200 180 Q HN 0.976 nan 8.270 nan 0.000 0.396 181 G N 2.580 111.235 108.800 -0.243 0.000 3.375 181 G HA2 0.007 3.967 3.960 -0.001 0.000 0.247 181 G HA3 0.007 3.967 3.960 -0.001 0.000 0.247 181 G C 0.435 175.200 174.900 -0.225 0.000 1.343 181 G CA -0.228 44.477 45.100 -0.659 0.000 1.368 181 G HN 0.598 nan 8.290 nan 0.000 0.549 182 T N -2.926 111.576 114.554 -0.086 0.000 2.940 182 T HA 0.065 4.415 4.350 -0.001 0.000 0.309 182 T C 1.023 175.789 174.700 0.109 0.000 1.056 182 T CA -0.079 62.006 62.100 -0.026 0.000 1.137 182 T CB 0.951 69.804 68.868 -0.024 0.000 0.976 182 T HN 0.517 nan 8.240 nan 0.000 0.547 183 H N 1.173 120.214 119.070 -0.049 0.000 2.462 183 H HA 0.140 4.695 4.556 -0.001 0.000 0.292 183 H C 1.322 176.635 175.328 -0.023 0.000 1.049 183 H CA 0.247 56.275 56.048 -0.033 0.000 1.334 183 H CB 0.341 30.083 29.762 -0.033 0.000 1.404 183 H HN 0.413 nan 8.280 nan 0.000 0.544 184 R N 1.165 121.721 120.500 0.092 0.000 2.548 184 R HA 0.097 4.436 4.340 -0.001 0.000 0.280 184 R C -2.106 174.199 176.300 0.010 0.000 1.061 184 R CA -0.658 55.464 56.100 0.036 0.000 0.915 184 R CB 1.850 32.168 30.300 0.030 0.000 1.210 184 R HN 0.035 nan 8.270 nan 0.000 0.442 185 D N 1.832 122.229 120.400 -0.005 0.000 2.198 185 D HA 0.388 5.028 4.640 -0.001 0.000 0.245 185 D C -1.237 175.058 176.300 -0.008 0.000 1.079 185 D CA 0.182 54.175 54.000 -0.012 0.000 0.854 185 D CB 1.307 42.091 40.800 -0.027 0.000 1.148 185 D HN 0.514 nan 8.370 nan 0.000 0.456 186 S N 1.029 116.724 115.700 -0.009 0.000 2.550 186 S HA 0.305 4.774 4.470 -0.001 0.000 0.270 186 S C 0.880 175.474 174.600 -0.010 0.000 1.145 186 S CA -0.208 57.987 58.200 -0.008 0.000 0.852 186 S CB 1.120 64.316 63.200 -0.007 0.000 1.119 186 S HN 0.382 nan 8.310 nan 0.000 0.465 187 S N 0.630 116.324 115.700 -0.010 0.000 2.440 187 S HA -0.195 4.274 4.470 -0.001 0.000 0.240 187 S C 1.149 175.742 174.600 -0.013 0.000 1.014 187 S CA 1.400 59.593 58.200 -0.012 0.000 0.980 187 S CB -0.813 62.380 63.200 -0.011 0.000 0.775 187 S HN 0.787 nan 8.310 nan 0.000 0.499 188 E N 1.174 121.368 120.200 -0.011 0.000 2.204 188 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 188 E C 1.219 177.810 176.600 -0.014 0.000 0.989 188 E CA 1.034 57.427 56.400 -0.012 0.000 0.824 188 E CB -0.245 29.448 29.700 -0.012 0.000 0.756 188 E HN 0.608 nan 8.360 nan 0.000 0.477 189 D N 1.386 121.776 120.400 -0.016 0.000 2.263 189 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 189 D C -0.049 176.242 176.300 -0.015 0.000 0.971 189 D CA 0.752 54.742 54.000 -0.017 0.000 0.867 189 D CB -0.248 40.541 40.800 -0.018 0.000 0.929 189 D HN 0.088 nan 8.370 nan 0.000 0.492 190 D N -0.068 120.323 120.400 -0.014 0.000 2.412 190 D HA 0.262 4.902 4.640 -0.001 0.000 0.257 190 D C 1.585 177.878 176.300 -0.012 0.000 1.217 190 D CA 0.651 54.643 54.000 -0.013 0.000 0.897 190 D CB 0.600 41.389 40.800 -0.017 0.000 1.132 190 D HN 0.194 nan 8.370 nan 0.000 0.493 191 G N 2.006 110.801 108.800 -0.009 0.000 2.148 191 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.254 191 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.254 191 G C 0.824 175.719 174.900 -0.008 0.000 0.981 191 G CA 0.385 45.480 45.100 -0.007 0.000 0.670 191 G HN 0.727 nan 8.290 nan 0.000 0.528 192 A N -0.027 122.787 122.820 -0.010 0.000 2.390 192 A HA 0.685 5.005 4.320 -0.001 0.000 0.232 192 A C 1.560 179.136 177.584 -0.013 0.000 1.233 192 A CA 1.295 53.325 52.037 -0.012 0.000 0.907 192 A CB 0.062 19.052 19.000 -0.016 0.000 0.967 192 A HN 1.801 nan 8.150 nan 0.000 0.512 193 G N 0.373 109.167 108.800 -0.010 0.000 2.353 193 G HA2 0.385 4.345 3.960 -0.001 0.000 0.239 193 G HA3 0.385 4.345 3.960 -0.001 0.000 0.239 193 G C -0.148 174.748 174.900 -0.007 0.000 1.295 193 G CA 0.037 45.132 45.100 -0.009 0.000 0.884 193 G HN 0.348 nan 8.290 nan 0.000 0.537 194 I N 1.909 122.473 120.570 -0.010 0.000 2.331 194 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 194 I C 1.272 177.388 176.117 -0.001 0.000 0.998 194 I CA -0.680 60.615 61.300 -0.007 0.000 1.267 194 I CB 1.461 39.453 38.000 -0.012 0.000 1.386 194 I HN 0.549 nan 8.210 nan 0.000 0.476 195 G N 4.734 113.536 108.800 0.002 0.000 2.353 195 G HA2 0.081 4.041 3.960 -0.001 0.000 0.239 195 G HA3 0.081 4.041 3.960 -0.001 0.000 0.239 195 G C 0.779 175.682 174.900 0.006 0.000 1.295 195 G CA -0.377 44.727 45.100 0.006 0.000 0.884 195 G HN 0.685 nan 8.290 nan 0.000 0.537 196 L N 3.073 124.302 121.223 0.009 0.000 2.021 196 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 196 L C 2.553 179.429 176.870 0.009 0.000 1.074 196 L CA 1.910 56.756 54.840 0.010 0.000 0.760 196 L CB -0.619 41.449 42.059 0.015 0.000 0.889 196 L HN 0.533 nan 8.230 nan 0.000 0.433 197 L N -1.334 119.895 121.223 0.009 0.000 2.079 197 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 197 L C 2.622 179.495 176.870 0.006 0.000 1.081 197 L CA 2.134 56.979 54.840 0.008 0.000 0.752 197 L CB -0.884 41.179 42.059 0.008 0.000 0.896 197 L HN 0.469 nan 8.230 nan 0.000 0.433 198 S N -1.490 114.212 115.700 0.004 0.000 2.362 198 S HA -0.085 4.384 4.470 -0.001 0.000 0.221 198 S C 1.908 176.508 174.600 0.000 0.000 1.032 198 S CA 0.981 59.182 58.200 0.002 0.000 0.973 198 S CB -0.393 62.808 63.200 0.000 0.000 0.849 198 S HN 0.418 nan 8.310 nan 0.000 0.465 199 L N 1.913 123.136 121.223 -0.000 0.000 2.012 199 L HA -0.009 4.331 4.340 -0.001 0.000 0.210 199 L C 2.136 179.006 176.870 0.001 0.000 1.073 199 L CA 1.763 56.601 54.840 -0.003 0.000 0.748 199 L CB -0.932 41.125 42.059 -0.004 0.000 0.891 199 L HN 0.432 nan 8.230 nan 0.000 0.431 200 L N 0.065 121.292 121.223 0.006 0.000 2.012 200 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 200 L C 2.493 179.368 176.870 0.008 0.000 1.073 200 L CA 2.252 57.097 54.840 0.010 0.000 0.748 200 L CB -1.221 40.846 42.059 0.013 0.000 0.891 200 L HN 0.313 nan 8.230 nan 0.000 0.431 201 A N -1.290 121.533 122.820 0.006 0.000 1.930 201 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 201 A C 2.176 179.762 177.584 0.003 0.000 1.175 201 A CA 1.725 53.765 52.037 0.005 0.000 0.627 201 A CB -0.528 18.474 19.000 0.004 0.000 0.815 201 A HN 0.683 nan 8.150 nan 0.000 0.443 202 Q N -0.583 119.218 119.800 0.001 0.000 2.079 202 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 202 Q C 2.140 178.140 176.000 -0.001 0.000 0.974 202 Q CA 1.556 57.358 55.803 -0.002 0.000 0.840 202 Q CB -0.303 28.431 28.738 -0.006 0.000 0.898 202 Q HN 0.489 nan 8.270 nan 0.000 0.430 203 V N 0.900 120.814 119.914 0.001 0.000 2.358 203 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 203 V C 2.266 178.365 176.094 0.008 0.000 1.047 203 V CA 1.795 64.098 62.300 0.004 0.000 1.035 203 V CB -0.472 31.355 31.823 0.007 0.000 0.658 203 V HN 0.228 nan 8.190 nan 0.000 0.452 204 R N 0.768 121.273 120.500 0.009 0.000 2.127 204 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 204 R C 1.956 178.261 176.300 0.008 0.000 1.134 204 R CA 1.805 57.911 56.100 0.010 0.000 0.975 204 R CB -0.381 29.925 30.300 0.010 0.000 0.865 204 R HN 0.612 nan 8.270 nan 0.000 0.447 205 E N -1.579 118.625 120.200 0.005 0.000 2.447 205 E HA 0.117 4.467 4.350 -0.001 0.000 0.195 205 E C 1.301 177.903 176.600 0.004 0.000 1.028 205 E CA 0.514 56.916 56.400 0.004 0.000 0.876 205 E CB 0.378 30.079 29.700 0.003 0.000 0.885 205 E HN 0.448 nan 8.360 nan 0.000 0.500 206 A N 0.805 123.628 122.820 0.004 0.000 2.044 206 A HA 0.097 4.417 4.320 -0.001 0.000 0.213 206 A C 1.063 178.651 177.584 0.007 0.000 1.169 206 A CA 0.390 52.429 52.037 0.004 0.000 0.724 206 A CB 0.244 19.244 19.000 0.001 0.000 0.840 206 A HN 0.123 nan 8.150 nan 0.000 0.463 207 V N -4.474 115.446 119.914 0.010 0.000 3.141 207 V HA 0.608 4.728 4.120 -0.001 0.000 0.312 207 V C -0.626 175.475 176.094 0.013 0.000 1.157 207 V CA -0.628 61.679 62.300 0.013 0.000 1.041 207 V CB 1.812 33.646 31.823 0.019 0.000 1.071 207 V HN 0.075 nan 8.190 nan 0.000 0.441 208 D N 0.658 121.066 120.400 0.013 0.000 2.398 208 D HA 0.260 4.899 4.640 -0.001 0.000 0.210 208 D C 0.823 177.132 176.300 0.014 0.000 1.094 208 D CA 0.485 54.492 54.000 0.012 0.000 0.839 208 D CB 0.683 41.489 40.800 0.009 0.000 0.963 208 D HN 0.788 nan 8.370 nan 0.000 0.506 209 I N -1.130 119.452 120.570 0.019 0.000 2.886 209 I HA 0.402 4.572 4.170 -0.001 0.000 0.299 209 I C -2.396 173.736 176.117 0.026 0.000 1.044 209 I CA -2.129 59.185 61.300 0.023 0.000 1.310 209 I CB 0.053 38.071 38.000 0.030 0.000 1.441 209 I HN -0.400 nan 8.210 nan 0.000 0.578 210 P HA 0.093 nan 4.420 nan 0.000 0.266 210 P C -0.925 176.399 177.300 0.040 0.000 1.193 210 P CA -0.039 63.079 63.100 0.029 0.000 0.770 210 P CB 0.633 32.350 31.700 0.029 0.000 0.836 211 V N 3.592 123.529 119.914 0.039 0.000 2.540 211 V HA 0.269 4.389 4.120 -0.001 0.000 0.302 211 V C -0.065 176.061 176.094 0.053 0.000 1.035 211 V CA -0.637 61.690 62.300 0.044 0.000 0.873 211 V CB 2.224 34.067 31.823 0.034 0.000 0.992 211 V HN 0.182 nan 8.190 nan 0.000 0.428 212 V N 4.175 124.126 119.914 0.063 0.000 2.347 212 V HA 0.665 4.785 4.120 -0.001 0.000 0.280 212 V C 0.563 176.690 176.094 0.055 0.000 1.021 212 V CA -0.512 61.832 62.300 0.072 0.000 0.847 212 V CB 1.530 33.407 31.823 0.090 0.000 0.990 212 V HN 0.988 nan 8.190 nan 0.000 0.444 213 A N 4.519 127.370 122.820 0.052 0.000 2.328 213 A HA 0.852 5.171 4.320 -0.001 0.000 0.284 213 A C 0.243 177.851 177.584 0.039 0.000 1.160 213 A CA 0.012 52.074 52.037 0.041 0.000 0.818 213 A CB 0.633 19.656 19.000 0.038 0.000 1.087 213 A HN 1.342 nan 8.150 nan 0.000 0.504 214 A N 1.610 124.447 122.820 0.030 0.000 2.422 214 A HA 0.881 5.201 4.320 -0.001 0.000 0.302 214 A C 0.014 177.613 177.584 0.024 0.000 1.041 214 A CA -0.061 51.991 52.037 0.025 0.000 0.708 214 A CB 1.274 20.280 19.000 0.009 0.000 1.257 214 A HN 2.675 nan 8.150 nan 0.000 0.414 215 G N 0.395 109.211 108.800 0.027 0.000 2.789 215 G HA2 0.517 4.477 3.960 -0.001 0.000 0.353 215 G HA3 0.517 4.477 3.960 -0.001 0.000 0.353 215 G C 0.892 175.810 174.900 0.030 0.000 1.220 215 G CA 0.665 45.782 45.100 0.029 0.000 1.204 215 G HN 2.637 nan 8.290 nan 0.000 0.574 216 G N 0.368 109.189 108.800 0.035 0.000 2.155 216 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 216 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 216 G C 0.607 175.518 174.900 0.018 0.000 0.983 216 G CA 0.560 45.678 45.100 0.031 0.000 0.676 216 G HN 1.531 nan 8.290 nan 0.000 0.528 217 I N 1.083 121.665 120.570 0.021 0.000 2.363 217 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 217 I C 1.322 177.435 176.117 -0.006 0.000 1.075 217 I CA -0.111 61.197 61.300 0.013 0.000 1.333 217 I CB 0.821 38.838 38.000 0.029 0.000 1.415 217 I HN 0.001 nan 8.210 nan 0.000 0.502 218 M N 4.753 124.340 119.600 -0.022 0.000 2.251 218 M HA 0.268 4.748 4.480 -0.001 0.000 0.308 218 M C 0.367 176.633 176.300 -0.056 0.000 0.967 218 M CA 0.400 55.670 55.300 -0.051 0.000 1.103 218 M CB 0.140 32.713 32.600 -0.046 0.000 1.815 218 M HN 0.404 nan 8.290 nan 0.000 0.623 219 R N -0.451 120.030 120.500 -0.033 0.000 2.854 219 R HA 0.599 4.938 4.340 -0.001 0.000 0.271 219 R C 1.093 177.386 176.300 -0.011 0.000 0.994 219 R CA -0.073 56.011 56.100 -0.027 0.000 0.945 219 R CB 0.875 31.162 30.300 -0.021 0.000 1.194 219 R HN 0.138 nan 8.270 nan 0.000 0.476 220 G N 0.555 109.351 108.800 -0.007 0.000 2.450 220 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 220 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 220 G C 1.254 176.161 174.900 0.011 0.000 1.130 220 G CA 1.044 46.148 45.100 0.008 0.000 0.760 220 G HN 0.658 nan 8.290 nan 0.000 0.557 221 G N 0.029 108.832 108.800 0.005 0.000 2.443 221 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 221 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 221 G C 1.754 176.660 174.900 0.009 0.000 1.131 221 G CA 0.873 45.977 45.100 0.006 0.000 0.775 221 G HN 0.524 nan 8.290 nan 0.000 0.547 222 Q N -0.419 119.386 119.800 0.008 0.000 2.230 222 Q HA 0.136 4.476 4.340 -0.001 0.000 0.202 222 Q C 2.487 178.499 176.000 0.020 0.000 0.963 222 Q CA 0.462 56.272 55.803 0.011 0.000 0.866 222 Q CB -0.058 28.685 28.738 0.008 0.000 0.931 222 Q HN 0.517 nan 8.270 nan 0.000 0.452 223 I N 0.491 121.076 120.570 0.025 0.000 2.252 223 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 223 I C 2.368 178.504 176.117 0.032 0.000 1.102 223 I CA 0.856 62.178 61.300 0.037 0.000 1.385 223 I CB -0.363 37.666 38.000 0.047 0.000 1.064 223 I HN 0.145 nan 8.210 nan 0.000 0.414 224 A N 0.904 123.739 122.820 0.025 0.000 1.933 224 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 224 A C 2.564 180.158 177.584 0.018 0.000 1.175 224 A CA 1.755 53.804 52.037 0.021 0.000 0.628 224 A CB -0.733 18.276 19.000 0.016 0.000 0.814 224 A HN 0.422 nan 8.150 nan 0.000 0.444 225 A N 0.081 122.911 122.820 0.016 0.000 1.865 225 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 225 A C 2.362 179.956 177.584 0.017 0.000 1.191 225 A CA 2.527 54.572 52.037 0.014 0.000 0.623 225 A CB -1.361 17.646 19.000 0.012 0.000 0.826 225 A HN 1.184 nan 8.150 nan 0.000 0.444 226 V N -1.825 118.101 119.914 0.021 0.000 2.515 226 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 226 V C 2.259 178.367 176.094 0.024 0.000 1.058 226 V CA 1.883 64.197 62.300 0.024 0.000 1.064 226 V CB -1.001 30.840 31.823 0.030 0.000 0.675 226 V HN 0.452 nan 8.190 nan 0.000 0.461 227 L N 0.797 122.035 121.223 0.025 0.000 2.093 227 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 227 L C 3.039 179.918 176.870 0.016 0.000 1.085 227 L CA 1.572 56.425 54.840 0.022 0.000 0.755 227 L CB -0.902 41.171 42.059 0.022 0.000 0.904 227 L HN 0.425 nan 8.230 nan 0.000 0.435 228 A N 0.070 122.898 122.820 0.014 0.000 1.969 228 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 228 A C 2.266 179.856 177.584 0.010 0.000 1.169 228 A CA 1.490 53.533 52.037 0.011 0.000 0.635 228 A CB -0.473 18.533 19.000 0.010 0.000 0.810 228 A HN 0.380 nan 8.150 nan 0.000 0.445 229 A N -1.997 120.830 122.820 0.012 0.000 2.278 229 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 229 A C 1.567 179.158 177.584 0.012 0.000 1.213 229 A CA 1.115 53.158 52.037 0.011 0.000 0.840 229 A CB -0.740 18.267 19.000 0.011 0.000 0.866 229 A HN 1.748 nan 8.150 nan 0.000 0.489 230 G N -2.258 106.549 108.800 0.012 0.000 2.211 230 G HA2 0.157 4.117 3.960 -0.001 0.000 0.201 230 G HA3 0.157 4.117 3.960 -0.001 0.000 0.201 230 G C 0.418 175.328 174.900 0.017 0.000 0.997 230 G CA 0.002 45.109 45.100 0.013 0.000 0.652 230 G HN 1.467 nan 8.290 nan 0.000 0.500 231 A N 0.075 122.908 122.820 0.021 0.000 2.371 231 A HA 0.630 4.950 4.320 -0.001 0.000 0.257 231 A C 0.847 178.447 177.584 0.028 0.000 1.089 231 A CA 0.864 52.918 52.037 0.029 0.000 0.794 231 A CB 0.472 19.494 19.000 0.036 0.000 1.029 231 A HN 0.122 nan 8.150 nan 0.000 0.488 232 D N -0.078 120.341 120.400 0.032 0.000 2.271 232 D HA 0.407 5.047 4.640 -0.001 0.000 0.206 232 D C 0.589 176.912 176.300 0.039 0.000 0.967 232 D CA 1.796 55.810 54.000 0.022 0.000 0.867 232 D CB 0.347 41.156 40.800 0.014 0.000 0.960 232 D HN 0.806 nan 8.370 nan 0.000 0.509 233 A N -0.535 122.328 122.820 0.071 0.000 2.581 233 A HA 0.810 5.130 4.320 -0.001 0.000 0.290 233 A C -1.637 176.011 177.584 0.107 0.000 1.119 233 A CA -0.399 51.705 52.037 0.113 0.000 0.670 233 A CB 1.068 20.184 19.000 0.192 0.000 1.280 233 A HN 0.027 nan 8.150 nan 0.000 0.425 234 A N 0.003 122.897 122.820 0.123 0.000 2.355 234 A HA 0.737 5.056 4.320 -0.001 0.000 0.317 234 A C -0.586 177.067 177.584 0.115 0.000 1.094 234 A CA -0.395 51.703 52.037 0.101 0.000 0.764 234 A CB 1.221 20.274 19.000 0.089 0.000 1.230 234 A HN 0.908 nan 8.150 nan 0.000 0.448 235 Q N 1.755 121.606 119.800 0.085 0.000 2.325 235 Q HA 0.607 4.947 4.340 -0.001 0.000 0.262 235 Q C -1.922 174.127 176.000 0.081 0.000 0.968 235 Q CA -0.577 55.268 55.803 0.071 0.000 0.877 235 Q CB 0.882 29.627 28.738 0.011 0.000 1.253 235 Q HN 0.599 nan 8.270 nan 0.000 0.448 236 L N 3.609 124.921 121.223 0.148 0.000 2.333 236 L HA 0.569 4.909 4.340 -0.001 0.000 0.280 236 L C 0.655 177.660 176.870 0.226 0.000 1.004 236 L CA -0.071 54.876 54.840 0.178 0.000 0.820 236 L CB 1.865 44.052 42.059 0.213 0.000 1.247 236 L HN 0.843 nan 8.230 nan 0.000 0.416 237 G N 0.533 109.409 108.800 0.126 0.000 2.805 237 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.214 237 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.214 237 G C 1.037 176.005 174.900 0.114 0.000 1.220 237 G CA 0.651 45.818 45.100 0.112 0.000 0.854 237 G HN 0.527 nan 8.290 nan 0.000 0.623 238 T N 2.301 116.898 114.554 0.071 0.000 2.737 238 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 238 T C 2.692 177.394 174.700 0.004 0.000 1.040 238 T CA 1.844 63.974 62.100 0.050 0.000 1.142 238 T CB -0.423 68.488 68.868 0.073 0.000 0.861 238 T HN 0.371 nan 8.240 nan 0.000 0.456 239 A N 0.610 123.403 122.820 -0.045 0.000 1.940 239 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 239 A C 1.858 179.260 177.584 -0.302 0.000 1.176 239 A CA 1.361 53.279 52.037 -0.199 0.000 0.631 239 A CB -0.805 18.009 19.000 -0.310 0.000 0.814 239 A HN 0.508 nan 8.150 nan 0.000 0.446 240 F N -1.422 118.521 119.950 -0.011 0.000 2.664 240 F HA 0.118 4.644 4.527 -0.001 0.000 0.296 240 F C 1.762 177.542 175.800 -0.034 0.000 1.125 240 F CA 0.330 58.319 58.000 -0.018 0.000 1.444 240 F CB -0.137 38.853 39.000 -0.015 0.000 1.114 240 F HN 0.215 nan 8.300 nan 0.000 0.576 241 L N 0.516 121.792 121.223 0.087 0.000 2.131 241 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 241 L C 2.132 178.974 176.870 -0.047 0.000 1.092 241 L CA 1.796 56.631 54.840 -0.008 0.000 0.759 241 L CB -0.867 41.149 42.059 -0.072 0.000 0.903 241 L HN 0.046 nan 8.230 nan 0.000 0.435 242 A N -1.773 121.026 122.820 -0.034 0.000 2.275 242 A HA 0.169 4.489 4.320 -0.001 0.000 0.212 242 A C 1.118 178.692 177.584 -0.016 0.000 1.201 242 A CA 0.474 52.490 52.037 -0.035 0.000 0.843 242 A CB -1.125 17.856 19.000 -0.032 0.000 0.873 242 A HN 0.521 nan 8.150 nan 0.000 0.492 243 T N -2.716 111.845 114.554 0.011 0.000 2.813 243 T HA 0.175 4.524 4.350 -0.001 0.000 0.297 243 T C 0.400 175.116 174.700 0.027 0.000 1.036 243 T CA 0.064 62.183 62.100 0.032 0.000 1.044 243 T CB 0.678 69.609 68.868 0.106 0.000 0.993 243 T HN 0.179 nan 8.240 nan 0.000 0.535 244 D N 0.832 121.247 120.400 0.025 0.000 2.144 244 D HA -0.075 4.565 4.640 -0.001 0.000 0.199 244 D C 1.864 178.173 176.300 0.014 0.000 0.984 244 D CA 1.262 55.272 54.000 0.015 0.000 0.834 244 D CB -0.162 40.645 40.800 0.013 0.000 0.955 244 D HN 0.723 nan 8.370 nan 0.000 0.465 245 E N 0.566 120.780 120.200 0.024 0.000 2.347 245 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 245 E C 0.689 177.293 176.600 0.008 0.000 1.008 245 E CA 0.032 56.439 56.400 0.011 0.000 0.852 245 E CB -0.027 29.679 29.700 0.010 0.000 0.783 245 E HN -0.019 nan 8.360 nan 0.000 0.505 246 S N -0.298 115.414 115.700 0.020 0.000 2.549 246 S HA 0.176 4.646 4.470 -0.001 0.000 0.286 246 S C 1.211 175.806 174.600 -0.007 0.000 1.314 246 S CA 0.074 58.280 58.200 0.009 0.000 1.062 246 S CB 0.993 64.199 63.200 0.009 0.000 0.865 246 S HN 0.279 nan 8.310 nan 0.000 0.498 247 G N 3.106 111.900 108.800 -0.008 0.000 3.141 247 G HA2 0.435 4.395 3.960 -0.001 0.000 0.218 247 G HA3 0.435 4.395 3.960 -0.001 0.000 0.218 247 G C 0.489 175.385 174.900 -0.007 0.000 1.170 247 G CA 0.213 45.309 45.100 -0.006 0.000 0.769 247 G HN 1.093 nan 8.290 nan 0.000 0.546 248 A N 1.023 123.824 122.820 -0.031 0.000 2.531 248 A HA 0.491 4.811 4.320 -0.001 0.000 0.236 248 A C -1.917 175.657 177.584 -0.017 0.000 1.062 248 A CA -0.700 51.307 52.037 -0.051 0.000 0.760 248 A CB 0.121 18.992 19.000 -0.214 0.000 0.995 248 A HN 0.190 nan 8.150 nan 0.000 0.501 249 P HA 0.088 nan 4.420 nan 0.000 0.267 249 P C 1.310 178.628 177.300 0.029 0.000 1.200 249 P CA 0.720 63.838 63.100 0.030 0.000 0.772 249 P CB 0.551 32.271 31.700 0.034 0.000 0.855 250 G N 3.283 112.094 108.800 0.018 0.000 2.469 250 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 250 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 250 G C -1.018 173.896 174.900 0.023 0.000 1.150 250 G CA 0.875 45.985 45.100 0.017 0.000 0.763 250 G HN 0.466 nan 8.290 nan 0.000 0.561 251 P HA -0.044 nan 4.420 nan 0.000 0.218 251 P C 1.298 178.583 177.300 -0.026 0.000 1.149 251 P CA 1.149 64.249 63.100 0.000 0.000 0.817 251 P CB -0.111 31.583 31.700 -0.010 0.000 0.785 252 H N -0.058 118.935 119.070 -0.128 0.000 2.333 252 H HA 0.022 4.578 4.556 -0.000 0.000 0.302 252 H C 1.806 177.056 175.328 -0.130 0.000 1.075 252 H CA 1.050 56.996 56.048 -0.170 0.000 1.348 252 H CB 0.224 29.901 29.762 -0.141 0.000 1.393 252 H HN -0.066 nan 8.280 nan 0.000 0.509 253 K N 0.275 120.695 120.400 0.033 0.000 2.097 253 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 253 K C 2.363 178.969 176.600 0.010 0.000 1.049 253 K CA 1.153 57.427 56.287 -0.021 0.000 0.933 253 K CB 0.027 32.510 32.500 -0.028 0.000 0.717 253 K HN 0.332 nan 8.250 nan 0.000 0.442 254 R N 0.383 120.893 120.500 0.016 0.000 2.092 254 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 254 R C 2.412 178.733 176.300 0.035 0.000 1.119 254 R CA 1.068 57.188 56.100 0.032 0.000 0.970 254 R CB -0.335 29.991 30.300 0.043 0.000 0.864 254 R HN 0.166 nan 8.270 nan 0.000 0.440 255 A N 1.653 124.435 122.820 -0.063 0.000 1.940 255 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 255 A C 2.188 179.753 177.584 -0.032 0.000 1.176 255 A CA 1.157 53.066 52.037 -0.214 0.000 0.631 255 A CB -0.615 17.893 19.000 -0.819 0.000 0.814 255 A HN 0.186 nan 8.150 nan 0.000 0.446 256 L N -0.315 120.918 121.223 0.015 0.000 2.089 256 L HA -0.209 4.131 4.340 -0.001 0.000 0.213 256 L C 2.383 179.415 176.870 0.270 0.000 1.079 256 L CA 1.955 56.875 54.840 0.133 0.000 0.758 256 L CB -0.878 41.246 42.059 0.109 0.000 0.891 256 L HN 0.676 nan 8.230 nan 0.000 0.433 257 T N -5.430 109.227 114.554 0.172 0.000 3.129 257 T HA 0.089 4.439 4.350 -0.001 0.000 0.267 257 T C 0.291 175.086 174.700 0.158 0.000 1.018 257 T CA -0.516 61.675 62.100 0.153 0.000 0.903 257 T CB -0.051 68.869 68.868 0.086 0.000 1.067 257 T HN 0.010 nan 8.240 nan 0.000 0.549 258 D N 2.520 123.048 120.400 0.214 0.000 2.325 258 D HA 0.262 4.901 4.640 -0.001 0.000 0.251 258 D C -1.611 174.822 176.300 0.221 0.000 1.196 258 D CA -2.388 51.751 54.000 0.233 0.000 0.866 258 D CB 1.912 42.932 40.800 0.368 0.000 1.101 258 D HN -0.035 nan 8.370 nan 0.000 0.476 259 P HA -0.147 nan 4.420 nan 0.000 0.217 259 P C 1.511 178.836 177.300 0.041 0.000 1.148 259 P CA 0.954 64.104 63.100 0.083 0.000 0.834 259 P CB 0.202 31.929 31.700 0.046 0.000 0.783 260 L N -3.336 117.871 121.223 -0.026 0.000 2.456 260 L HA -0.067 4.273 4.340 -0.001 0.000 0.224 260 L C 0.691 177.323 176.870 -0.396 0.000 1.148 260 L CA 0.797 55.502 54.840 -0.225 0.000 0.825 260 L CB -0.482 41.371 42.059 -0.343 0.000 0.937 260 L HN -0.048 nan 8.230 nan 0.000 0.450 261 F N -1.120 118.857 119.950 0.046 0.000 2.739 261 F HA 0.334 4.861 4.527 -0.000 0.000 0.345 261 F C 1.333 177.182 175.800 0.081 0.000 1.373 261 F CA -0.421 57.596 58.000 0.029 0.000 1.160 261 F CB 0.049 39.046 39.000 -0.006 0.000 1.137 261 F HN -0.154 nan 8.300 nan 0.000 0.524 262 A N 0.180 123.121 122.820 0.203 0.000 2.067 262 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 262 A C 1.248 178.994 177.584 0.271 0.000 1.158 262 A CA 0.890 53.068 52.037 0.235 0.000 0.661 262 A CB -0.107 18.966 19.000 0.121 0.000 0.801 262 A HN 0.400 nan 8.150 nan 0.000 0.452 263 R N -1.197 119.421 120.500 0.198 0.000 2.854 263 R HA 0.565 4.904 4.340 -0.001 0.000 0.271 263 R C -0.559 175.819 176.300 0.130 0.000 0.994 263 R CA 0.065 56.273 56.100 0.180 0.000 0.945 263 R CB 1.744 32.111 30.300 0.112 0.000 1.194 263 R HN 0.258 nan 8.270 nan 0.000 0.476 264 T N -1.152 113.482 114.554 0.132 0.000 2.924 264 T HA 0.720 5.070 4.350 -0.001 0.000 0.291 264 T C -0.320 174.435 174.700 0.091 0.000 1.045 264 T CA -1.045 61.108 62.100 0.090 0.000 1.015 264 T CB 1.902 70.828 68.868 0.096 0.000 1.103 264 T HN 0.468 nan 8.240 nan 0.000 0.496 265 R N 0.582 121.136 120.500 0.090 0.000 2.680 265 R HA 0.469 4.809 4.340 -0.001 0.000 0.269 265 R C -1.088 175.262 176.300 0.084 0.000 1.026 265 R CA -0.927 55.219 56.100 0.075 0.000 0.889 265 R CB 2.076 32.414 30.300 0.062 0.000 1.241 265 R HN 0.574 nan 8.270 nan 0.000 0.463 266 L N 1.173 122.432 121.223 0.060 0.000 2.331 266 L HA 0.401 4.741 4.340 -0.001 0.000 0.278 266 L C 0.343 177.243 176.870 0.051 0.000 1.106 266 L CA 0.355 55.227 54.840 0.054 0.000 0.824 266 L CB 1.451 43.528 42.059 0.029 0.000 1.142 266 L HN 0.612 nan 8.230 nan 0.000 0.443 267 T N 2.218 116.815 114.554 0.071 0.000 2.853 267 T HA 0.380 4.730 4.350 -0.001 0.000 0.311 267 T C 0.272 175.012 174.700 0.067 0.000 1.307 267 T CA -0.632 61.501 62.100 0.055 0.000 1.019 267 T CB 1.441 70.344 68.868 0.059 0.000 1.264 267 T HN 0.650 nan 8.240 nan 0.000 0.497 268 R N 1.493 122.010 120.500 0.028 0.000 2.397 268 R HA 0.327 4.667 4.340 -0.001 0.000 0.241 268 R C 2.193 178.522 176.300 0.047 0.000 0.914 268 R CA 0.490 56.618 56.100 0.046 0.000 1.071 268 R CB 0.096 30.387 30.300 -0.015 0.000 1.116 268 R HN 0.660 nan 8.270 nan 0.000 0.524 269 A N 1.055 123.876 122.820 0.001 0.000 1.927 269 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 269 A C 1.494 179.178 177.584 0.165 0.000 1.185 269 A CA 1.552 53.621 52.037 0.053 0.000 0.639 269 A CB -0.428 18.501 19.000 -0.117 0.000 0.820 269 A HN 0.199 nan 8.150 nan 0.000 0.451 270 F N -0.361 119.784 119.950 0.325 0.000 2.270 270 F HA 0.045 4.571 4.527 -0.001 0.000 0.295 270 F C 2.547 178.506 175.800 0.264 0.000 1.087 270 F CA 1.613 59.735 58.000 0.204 0.000 1.365 270 F CB -0.284 38.775 39.000 0.099 0.000 1.056 270 F HN 0.363 nan 8.300 nan 0.000 0.506 271 T N -5.275 109.592 114.554 0.523 0.000 3.009 271 T HA 0.477 4.826 4.350 -0.001 0.000 0.267 271 T C 1.563 176.527 174.700 0.439 0.000 0.942 271 T CA 0.477 62.909 62.100 0.552 0.000 0.883 271 T CB 0.537 69.909 68.868 0.840 0.000 1.192 271 T HN 0.379 nan 8.240 nan 0.000 0.524 272 G N 1.360 110.331 108.800 0.286 0.000 2.175 272 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 272 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 272 G C 0.013 175.003 174.900 0.149 0.000 0.982 272 G CA 0.021 45.219 45.100 0.163 0.000 0.641 272 G HN 0.780 nan 8.290 nan 0.000 0.527 273 R N 0.306 120.918 120.500 0.187 0.000 2.750 273 R HA 0.546 4.885 4.340 -0.001 0.000 0.281 273 R C -2.863 173.482 176.300 0.075 0.000 0.972 273 R CA -2.250 53.889 56.100 0.065 0.000 0.912 273 R CB 2.075 32.273 30.300 -0.170 0.000 1.187 273 R HN -0.038 nan 8.270 nan 0.000 0.464 274 P HA 0.072 nan 4.420 nan 0.000 0.266 274 P C -1.588 175.660 177.300 -0.088 0.000 1.215 274 P CA 0.308 63.406 63.100 -0.003 0.000 0.763 274 P CB 1.026 32.728 31.700 0.003 0.000 0.806 275 A N 3.561 126.310 122.820 -0.118 0.000 2.455 275 A HA 0.562 4.882 4.320 -0.001 0.000 0.300 275 A C -0.623 176.986 177.584 0.043 0.000 1.040 275 A CA -0.832 51.072 52.037 -0.222 0.000 0.697 275 A CB 1.338 19.965 19.000 -0.622 0.000 1.265 275 A HN 0.455 nan 8.150 nan 0.000 0.407 276 R N 1.497 122.035 120.500 0.063 0.000 2.234 276 R HA 0.539 4.878 4.340 -0.001 0.000 0.324 276 R C -0.271 176.156 176.300 0.212 0.000 1.054 276 R CA 0.373 56.548 56.100 0.125 0.000 0.912 276 R CB 0.645 31.000 30.300 0.091 0.000 1.030 276 R HN 0.788 nan 8.270 nan 0.000 0.455 277 S N 4.018 119.832 115.700 0.190 0.000 2.595 277 S HA 0.420 4.890 4.470 -0.001 0.000 0.281 277 S C -0.588 174.051 174.600 0.065 0.000 1.117 277 S CA -0.864 57.414 58.200 0.130 0.000 0.873 277 S CB 1.029 64.326 63.200 0.161 0.000 1.108 277 S HN 0.542 nan 8.310 nan 0.000 0.477 278 L N 2.914 124.112 121.223 -0.042 0.000 2.490 278 L HA 0.242 4.582 4.340 -0.001 0.000 0.274 278 L C -0.029 176.916 176.870 0.124 0.000 1.201 278 L CA -0.575 54.244 54.840 -0.035 0.000 0.869 278 L CB 0.560 42.520 42.059 -0.164 0.000 1.123 278 L HN 0.427 nan 8.230 nan 0.000 0.484 279 V N 3.864 123.879 119.914 0.169 0.000 2.529 279 V HA 0.071 4.191 4.120 -0.001 0.000 0.292 279 V C 0.260 176.513 176.094 0.266 0.000 1.028 279 V CA -0.099 62.311 62.300 0.183 0.000 1.074 279 V CB 0.490 32.382 31.823 0.115 0.000 0.958 279 V HN 0.999 nan 8.190 nan 0.000 0.481 280 N N 4.315 123.175 118.700 0.265 0.000 3.278 280 N HA 0.342 5.081 4.740 -0.001 0.000 0.307 280 N C 0.714 176.346 175.510 0.203 0.000 1.551 280 N CA -1.014 52.217 53.050 0.301 0.000 0.794 280 N CB 0.934 39.681 38.487 0.435 0.000 1.770 280 N HN 0.236 nan 8.380 nan 0.000 0.612 281 R N -0.730 119.882 120.500 0.187 0.000 2.094 281 R HA -0.098 4.242 4.340 -0.001 0.000 0.239 281 R C 1.750 178.119 176.300 0.115 0.000 1.137 281 R CA 1.586 57.749 56.100 0.105 0.000 0.943 281 R CB -0.601 29.753 30.300 0.090 0.000 0.850 281 R HN 0.533 nan 8.270 nan 0.000 0.433 282 F N 1.104 121.130 119.950 0.127 0.000 2.120 282 F HA -0.250 4.276 4.527 -0.000 0.000 0.300 282 F C 2.186 177.995 175.800 0.014 0.000 1.095 282 F CA 1.741 59.838 58.000 0.161 0.000 1.249 282 F CB -0.212 38.971 39.000 0.306 0.000 0.995 282 F HN 0.100 nan 8.300 nan 0.000 0.480 283 L N 0.115 121.495 121.223 0.262 0.000 2.017 283 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 283 L C 2.619 179.486 176.870 -0.004 0.000 1.073 283 L CA 1.446 56.335 54.840 0.081 0.000 0.745 283 L CB -0.412 41.747 42.059 0.166 0.000 0.894 283 L HN 0.047 nan 8.230 nan 0.000 0.432 284 R N -0.292 120.204 120.500 -0.007 0.000 2.081 284 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 284 R C 2.047 178.269 176.300 -0.131 0.000 1.131 284 R CA 1.838 57.903 56.100 -0.058 0.000 0.960 284 R CB -0.347 29.925 30.300 -0.046 0.000 0.856 284 R HN 0.566 nan 8.270 nan 0.000 0.436 285 E N -0.631 119.418 120.200 -0.252 0.000 2.112 285 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 285 E C 1.483 177.808 176.600 -0.457 0.000 0.979 285 E CA 0.748 56.891 56.400 -0.429 0.000 0.814 285 E CB 0.121 29.391 29.700 -0.717 0.000 0.762 285 E HN 0.539 nan 8.360 nan 0.000 0.460 286 H N -0.919 118.090 119.070 -0.102 0.000 2.740 286 H HA 0.194 4.750 4.556 -0.000 0.000 0.265 286 H C 2.057 177.441 175.328 0.093 0.000 0.978 286 H CA 0.659 56.734 56.048 0.045 0.000 1.198 286 H CB 0.268 29.916 29.762 -0.190 0.000 1.467 286 H HN 0.181 nan 8.280 nan 0.000 0.511 287 G N 2.865 111.683 108.800 0.030 0.000 2.491 287 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 287 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 287 G C -0.599 174.221 174.900 -0.132 0.000 1.180 287 G CA 0.489 45.565 45.100 -0.039 0.000 0.774 287 G HN 0.332 nan 8.290 nan 0.000 0.562 288 P HA -0.066 nan 4.420 nan 0.000 0.223 288 P C 0.423 177.328 177.300 -0.658 0.000 1.144 288 P CA 0.950 63.715 63.100 -0.557 0.000 0.783 288 P CB -0.067 31.132 31.700 -0.834 0.000 0.771 289 Y N -2.092 118.230 120.300 0.036 0.000 2.445 289 Y HA 0.459 5.009 4.550 -0.001 0.000 0.247 289 Y C 1.216 177.065 175.900 -0.085 0.000 1.129 289 Y CA -0.919 57.210 58.100 0.048 0.000 1.251 289 Y CB -0.777 37.778 38.460 0.157 0.000 1.176 289 Y HN -0.234 nan 8.280 nan 0.000 0.522 290 A N 4.161 126.903 122.820 -0.130 0.000 2.545 290 A HA 0.235 4.555 4.320 -0.001 0.000 0.253 290 A C -2.066 175.309 177.584 -0.348 0.000 1.074 290 A CA -0.890 50.799 52.037 -0.579 0.000 0.760 290 A CB -0.488 18.305 19.000 -0.345 0.000 1.005 290 A HN 0.081 nan 8.150 nan 0.000 0.506 291 P HA 0.409 nan 4.420 nan 0.000 0.278 291 P C -0.541 176.699 177.300 -0.100 0.000 1.266 291 P CA -0.472 62.534 63.100 -0.156 0.000 0.807 291 P CB 1.281 32.922 31.700 -0.099 0.000 1.094 292 A N 0.915 123.711 122.820 -0.039 0.000 2.666 292 A HA 0.533 4.853 4.320 -0.001 0.000 0.312 292 A C 0.291 177.886 177.584 0.018 0.000 1.471 292 A CA -0.239 51.795 52.037 -0.006 0.000 1.134 292 A CB -1.389 17.609 19.000 -0.004 0.000 1.129 292 A HN 0.582 nan 8.150 nan 0.000 0.539 293 A N 2.585 125.431 122.820 0.044 0.000 2.872 293 A HA 0.528 4.848 4.320 -0.001 0.000 0.305 293 A C -1.176 176.471 177.584 0.104 0.000 1.171 293 A CA -0.266 51.809 52.037 0.062 0.000 0.782 293 A CB 0.139 19.170 19.000 0.051 0.000 1.329 293 A HN 0.929 nan 8.150 nan 0.000 0.432 294 Y N 4.182 124.454 120.300 -0.047 0.000 2.393 294 Y HA 0.675 5.224 4.550 -0.001 0.000 0.341 294 Y C -2.037 173.796 175.900 -0.112 0.000 0.988 294 Y CA -2.002 56.041 58.100 -0.096 0.000 1.078 294 Y CB 2.537 40.879 38.460 -0.195 0.000 1.203 294 Y HN 0.407 nan 8.280 nan 0.000 0.453 295 P HA 0.112 nan 4.420 nan 0.000 0.256 295 P C -0.224 176.783 177.300 -0.489 0.000 1.384 295 P CA 0.388 62.792 63.100 -1.159 0.000 0.879 295 P CB 0.423 31.331 31.700 -1.319 0.000 1.403 296 D N 0.492 120.813 120.400 -0.131 0.000 2.126 296 D HA -0.165 4.475 4.640 -0.001 0.000 0.190 296 D C 2.032 178.396 176.300 0.107 0.000 1.001 296 D CA 1.314 55.363 54.000 0.082 0.000 0.841 296 D CB -0.845 40.011 40.800 0.092 0.000 0.949 296 D HN -0.020 nan 8.370 nan 0.000 0.446 297 V N 0.453 120.438 119.914 0.119 0.000 2.407 297 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 297 V C 2.281 178.484 176.094 0.182 0.000 1.055 297 V CA 1.617 64.040 62.300 0.206 0.000 1.049 297 V CB -0.581 31.381 31.823 0.231 0.000 0.662 297 V HN 0.425 nan 8.190 nan 0.000 0.455 298 H N -0.279 118.796 119.070 0.009 0.000 2.319 298 H HA -0.197 4.359 4.556 -0.001 0.000 0.299 298 H C 2.432 177.706 175.328 -0.090 0.000 1.092 298 H CA 2.186 58.202 56.048 -0.055 0.000 1.302 298 H CB -0.080 29.561 29.762 -0.201 0.000 1.373 298 H HN 0.509 nan 8.280 nan 0.000 0.497 299 H N 0.168 119.283 119.070 0.075 0.000 2.321 299 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 299 H C 2.606 177.923 175.328 -0.018 0.000 1.087 299 H CA 1.138 57.197 56.048 0.019 0.000 1.319 299 H CB -0.582 29.206 29.762 0.044 0.000 1.379 299 H HN 0.292 nan 8.280 nan 0.000 0.501 300 L N 1.036 122.354 121.223 0.158 0.000 2.012 300 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 300 L C 2.494 179.399 176.870 0.058 0.000 1.073 300 L CA 2.437 57.344 54.840 0.110 0.000 0.748 300 L CB -0.825 41.323 42.059 0.149 0.000 0.891 300 L HN 0.439 nan 8.230 nan 0.000 0.431 301 T N -4.808 109.770 114.554 0.040 0.000 3.100 301 T HA -0.036 4.313 4.350 -0.001 0.000 0.253 301 T C 2.036 176.671 174.700 -0.109 0.000 1.118 301 T CA 0.777 62.881 62.100 0.006 0.000 1.058 301 T CB -0.331 68.573 68.868 0.060 0.000 0.953 301 T HN 0.308 nan 8.240 nan 0.000 0.515 302 S N 2.918 118.516 115.700 -0.171 0.000 2.372 302 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 302 S C -0.579 173.937 174.600 -0.139 0.000 1.044 302 S CA 1.584 59.652 58.200 -0.220 0.000 1.050 302 S CB -1.192 61.895 63.200 -0.190 0.000 0.901 302 S HN 0.447 nan 8.310 nan 0.000 0.447 303 P HA -0.006 nan 4.420 nan 0.000 0.217 303 P C 1.425 178.669 177.300 -0.093 0.000 1.150 303 P CA 0.923 63.988 63.100 -0.058 0.000 0.832 303 P CB -0.125 31.567 31.700 -0.013 0.000 0.787 304 L N -1.038 120.131 121.223 -0.090 0.000 2.017 304 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 304 L C 2.614 179.258 176.870 -0.377 0.000 1.073 304 L CA 1.621 56.364 54.840 -0.162 0.000 0.745 304 L CB -0.710 41.364 42.059 0.025 0.000 0.894 304 L HN -0.107 nan 8.230 nan 0.000 0.432 305 R N 0.246 120.567 120.500 -0.298 0.000 2.092 305 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 305 R C 2.352 178.490 176.300 -0.270 0.000 1.119 305 R CA 1.177 57.079 56.100 -0.329 0.000 0.970 305 R CB -0.151 29.957 30.300 -0.319 0.000 0.864 305 R HN 0.343 nan 8.270 nan 0.000 0.440 306 K N 0.282 120.559 120.400 -0.204 0.000 2.057 306 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 306 K C 2.169 178.684 176.600 -0.143 0.000 1.049 306 K CA 1.336 57.538 56.287 -0.140 0.000 0.931 306 K CB -0.127 32.317 32.500 -0.093 0.000 0.714 306 K HN 0.129 nan 8.250 nan 0.000 0.440 307 A N 1.652 124.359 122.820 -0.189 0.000 1.877 307 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 307 A C 2.405 179.876 177.584 -0.188 0.000 1.186 307 A CA 1.893 53.838 52.037 -0.152 0.000 0.620 307 A CB -0.773 18.150 19.000 -0.128 0.000 0.822 307 A HN 0.331 nan 8.150 nan 0.000 0.443 308 A N -0.093 122.464 122.820 -0.438 0.000 1.883 308 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 308 A C 2.536 180.070 177.584 -0.083 0.000 1.186 308 A CA 2.339 54.222 52.037 -0.256 0.000 0.624 308 A CB -1.122 17.675 19.000 -0.338 0.000 0.822 308 A HN 1.109 nan 8.150 nan 0.000 0.444 309 A N -0.345 122.401 122.820 -0.123 0.000 1.877 309 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 309 A C 2.078 179.644 177.584 -0.030 0.000 1.186 309 A CA 2.426 54.418 52.037 -0.074 0.000 0.620 309 A CB -0.470 18.478 19.000 -0.087 0.000 0.822 309 A HN 0.450 nan 8.150 nan 0.000 0.443 310 K N 0.110 120.492 120.400 -0.031 0.000 2.074 310 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 310 K C 1.812 178.425 176.600 0.022 0.000 1.048 310 K CA 1.731 58.015 56.287 -0.004 0.000 0.926 310 K CB -0.508 31.989 32.500 -0.005 0.000 0.713 310 K HN 0.376 nan 8.250 nan 0.000 0.444 311 A N -0.904 121.944 122.820 0.047 0.000 2.167 311 A HA 0.231 4.550 4.320 -0.001 0.000 0.214 311 A C 1.396 179.027 177.584 0.078 0.000 1.151 311 A CA 0.943 53.029 52.037 0.082 0.000 0.735 311 A CB -0.586 18.507 19.000 0.154 0.000 0.802 311 A HN 0.532 nan 8.150 nan 0.000 0.467 312 G N -0.180 108.653 108.800 0.055 0.000 2.147 312 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 312 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 312 G C -0.097 174.848 174.900 0.075 0.000 1.005 312 G CA 0.405 45.535 45.100 0.050 0.000 0.713 312 G HN 0.647 nan 8.290 nan 0.000 0.515 313 D N 0.388 120.850 120.400 0.104 0.000 2.422 313 D HA 0.654 5.294 4.640 -0.001 0.000 0.227 313 D C 1.489 177.856 176.300 0.111 0.000 1.190 313 D CA 0.441 54.533 54.000 0.152 0.000 0.905 313 D CB 0.487 41.444 40.800 0.262 0.000 1.034 313 D HN 0.392 nan 8.370 nan 0.000 0.507 314 A N 4.116 126.996 122.820 0.100 0.000 2.019 314 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 314 A C 1.871 179.525 177.584 0.117 0.000 1.164 314 A CA 1.010 53.063 52.037 0.026 0.000 0.644 314 A CB -0.245 18.750 19.000 -0.009 0.000 0.805 314 A HN 0.564 nan 8.150 nan 0.000 0.449 315 Q N -0.776 119.171 119.800 0.245 0.000 2.437 315 Q HA -0.066 4.274 4.340 -0.001 0.000 0.210 315 Q C 1.563 177.749 176.000 0.310 0.000 0.972 315 Q CA 1.245 57.221 55.803 0.288 0.000 0.903 315 Q CB -0.358 28.520 28.738 0.233 0.000 0.967 315 Q HN 0.653 nan 8.270 nan 0.000 0.486 316 G N -0.965 107.990 108.800 0.257 0.000 3.519 316 G HA2 0.322 4.282 3.960 -0.001 0.000 0.269 316 G HA3 0.322 4.282 3.960 -0.001 0.000 0.269 316 G C 0.291 175.171 174.900 -0.034 0.000 1.028 316 G CA -0.262 45.007 45.100 0.283 0.000 0.809 316 G HN 0.080 nan 8.290 nan 0.000 0.521 317 M N 0.644 120.162 119.600 -0.137 0.000 2.573 317 M HA 0.590 5.070 4.480 -0.001 0.000 0.309 317 M C 0.077 175.904 176.300 -0.788 0.000 1.202 317 M CA -0.766 54.287 55.300 -0.412 0.000 0.975 317 M CB 2.283 34.659 32.600 -0.374 0.000 1.600 317 M HN -0.034 nan 8.290 nan 0.000 0.479 318 A N 2.643 124.742 122.820 -1.203 0.000 2.807 318 A HA 0.447 4.767 4.320 -0.001 0.000 0.307 318 A C -0.112 176.584 177.584 -1.479 0.000 1.532 318 A CA -0.458 50.396 52.037 -1.971 0.000 1.215 318 A CB -0.894 16.966 19.000 -1.900 0.000 1.127 318 A HN 0.837 nan 8.150 nan 0.000 0.543 319 L N 3.581 124.149 121.223 -1.092 0.000 2.416 319 L HA 0.104 4.443 4.340 -0.001 0.000 0.243 319 L C -0.474 176.108 176.870 -0.479 0.000 1.373 319 L CA -0.270 53.975 54.840 -0.991 0.000 1.227 319 L CB -1.228 40.414 42.059 -0.695 0.000 1.428 319 L HN 0.618 nan 8.230 nan 0.000 0.425 320 Y N 1.515 121.723 120.300 -0.154 0.000 2.717 320 Y HA 0.224 4.774 4.550 -0.000 0.000 0.330 320 Y C 0.867 176.845 175.900 0.129 0.000 1.217 320 Y CA -0.272 57.850 58.100 0.037 0.000 1.506 320 Y CB 0.439 38.957 38.460 0.097 0.000 1.268 320 Y HN 0.560 nan 8.280 nan 0.000 0.561 321 A N 2.178 125.132 122.820 0.224 0.000 2.590 321 A HA 0.604 4.924 4.320 -0.001 0.000 0.296 321 A C -0.341 177.328 177.584 0.142 0.000 1.050 321 A CA -0.267 51.862 52.037 0.154 0.000 0.697 321 A CB 0.297 19.338 19.000 0.068 0.000 1.277 321 A HN 0.871 nan 8.150 nan 0.000 0.411 322 G N -0.596 108.294 108.800 0.150 0.000 2.580 322 G HA2 0.460 4.419 3.960 -0.001 0.000 0.278 322 G HA3 0.460 4.419 3.960 -0.001 0.000 0.278 322 G C 0.349 175.373 174.900 0.206 0.000 1.212 322 G CA -0.280 44.902 45.100 0.138 0.000 0.939 322 G HN 0.814 nan 8.290 nan 0.000 0.513 323 Q N -0.339 119.553 119.800 0.153 0.000 2.508 323 Q HA -0.025 4.315 4.340 -0.001 0.000 0.214 323 Q C 2.041 178.079 176.000 0.063 0.000 0.979 323 Q CA 0.839 56.734 55.803 0.154 0.000 0.911 323 Q CB 0.148 28.939 28.738 0.087 0.000 0.969 323 Q HN 0.570 nan 8.270 nan 0.000 0.504 324 G N 0.259 109.086 108.800 0.046 0.000 3.189 324 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.225 324 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.225 324 G C 0.955 175.810 174.900 -0.075 0.000 1.159 324 G CA -0.094 44.983 45.100 -0.040 0.000 0.763 324 G HN 0.505 nan 8.290 nan 0.000 0.549 325 H N 0.837 119.924 119.070 0.029 0.000 2.362 325 H HA -0.148 4.408 4.556 -0.001 0.000 0.294 325 H C 2.083 177.426 175.328 0.024 0.000 1.113 325 H CA 1.282 57.348 56.048 0.030 0.000 1.253 325 H CB -0.267 29.525 29.762 0.050 0.000 1.363 325 H HN 0.327 nan 8.280 nan 0.000 0.494 326 R N 0.255 120.446 120.500 -0.515 0.000 2.241 326 R HA 0.007 4.347 4.340 -0.001 0.000 0.224 326 R C 1.875 178.119 176.300 -0.093 0.000 1.101 326 R CA 1.280 57.248 56.100 -0.221 0.000 0.995 326 R CB -0.019 30.115 30.300 -0.278 0.000 0.870 326 R HN 0.425 nan 8.270 nan 0.000 0.463 327 M N -0.085 119.459 119.600 -0.093 0.000 2.494 327 M HA 0.178 4.658 4.480 -0.001 0.000 0.232 327 M C 0.335 176.609 176.300 -0.042 0.000 1.137 327 M CA -0.364 54.901 55.300 -0.057 0.000 1.012 327 M CB 0.703 33.267 32.600 -0.059 0.000 1.567 327 M HN -0.030 nan 8.290 nan 0.000 0.486 328 A N 1.847 124.653 122.820 -0.023 0.000 2.498 328 A HA 0.352 4.672 4.320 -0.001 0.000 0.239 328 A C 0.051 177.617 177.584 -0.031 0.000 1.068 328 A CA 0.230 52.252 52.037 -0.025 0.000 0.766 328 A CB 0.283 19.288 19.000 0.009 0.000 1.003 328 A HN 0.505 nan 8.150 nan 0.000 0.497 329 R N 1.394 121.862 120.500 -0.053 0.000 2.534 329 R HA 0.341 4.681 4.340 -0.001 0.000 0.301 329 R C -1.123 175.152 176.300 -0.042 0.000 0.961 329 R CA -0.425 55.648 56.100 -0.045 0.000 0.871 329 R CB 2.052 32.317 30.300 -0.057 0.000 1.170 329 R HN 0.817 nan 8.270 nan 0.000 0.446 330 E N 4.614 124.800 120.200 -0.022 0.000 2.001 330 E HA 0.268 4.618 4.350 -0.001 0.000 0.279 330 E C -0.749 175.845 176.600 -0.010 0.000 1.045 330 E CA -0.401 55.990 56.400 -0.014 0.000 0.833 330 E CB 0.550 30.247 29.700 -0.004 0.000 1.077 330 E HN 0.211 nan 8.360 nan 0.000 0.397 331 L N 0.382 121.600 121.223 -0.009 0.000 2.999 331 L HA 0.530 4.869 4.340 -0.001 0.000 0.274 331 L C -3.086 173.792 176.870 0.013 0.000 1.044 331 L CA -2.919 51.921 54.840 -0.000 0.000 0.943 331 L CB -0.314 41.741 42.059 -0.006 0.000 1.522 331 L HN 0.068 nan 8.230 nan 0.000 0.400 332 P HA 0.234 nan 4.420 nan 0.000 0.266 332 P C 0.385 177.723 177.300 0.064 0.000 1.195 332 P CA 0.604 63.726 63.100 0.036 0.000 0.768 332 P CB 0.794 32.510 31.700 0.027 0.000 0.838 333 A N 4.064 126.948 122.820 0.107 0.000 1.940 333 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 333 A C 2.325 180.028 177.584 0.199 0.000 1.176 333 A CA 2.230 54.400 52.037 0.222 0.000 0.631 333 A CB -1.744 17.408 19.000 0.253 0.000 0.814 333 A HN 0.640 nan 8.150 nan 0.000 0.446 334 G N -0.564 108.301 108.800 0.108 0.000 2.418 334 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 334 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 334 G C 1.636 176.581 174.900 0.075 0.000 1.158 334 G CA 0.823 45.972 45.100 0.083 0.000 0.771 334 G HN 0.425 nan 8.290 nan 0.000 0.545 335 R N -0.153 120.380 120.500 0.055 0.000 2.090 335 R HA 0.083 4.423 4.340 -0.001 0.000 0.228 335 R C 2.397 178.714 176.300 0.028 0.000 1.110 335 R CA 0.518 56.638 56.100 0.035 0.000 0.973 335 R CB -1.369 28.943 30.300 0.020 0.000 0.869 335 R HN 0.444 nan 8.270 nan 0.000 0.440 336 L N 0.772 122.010 121.223 0.026 0.000 2.046 336 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 336 L C 2.050 178.921 176.870 0.002 0.000 1.077 336 L CA 1.487 56.306 54.840 -0.034 0.000 0.747 336 L CB -0.483 41.495 42.059 -0.136 0.000 0.896 336 L HN -0.125 nan 8.230 nan 0.000 0.432 337 V N 0.828 120.806 119.914 0.107 0.000 2.343 337 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 337 V C 2.648 178.791 176.094 0.082 0.000 1.051 337 V CA 1.993 64.379 62.300 0.144 0.000 1.036 337 V CB -0.928 31.008 31.823 0.189 0.000 0.654 337 V HN 0.759 nan 8.190 nan 0.000 0.451 338 E N 0.132 120.368 120.200 0.061 0.000 2.150 338 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 338 E C 2.074 178.691 176.600 0.028 0.000 0.985 338 E CA 1.597 58.023 56.400 0.043 0.000 0.814 338 E CB -0.316 29.405 29.700 0.035 0.000 0.752 338 E HN 0.394 nan 8.360 nan 0.000 0.466 339 V N 1.657 121.581 119.914 0.016 0.000 2.307 339 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 339 V C 2.511 178.606 176.094 0.001 0.000 1.045 339 V CA 1.484 63.785 62.300 0.002 0.000 1.024 339 V CB -0.463 31.351 31.823 -0.015 0.000 0.651 339 V HN 0.302 nan 8.190 nan 0.000 0.449 340 L N 0.137 121.360 121.223 0.000 0.000 2.046 340 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 340 L C 2.730 179.616 176.870 0.027 0.000 1.077 340 L CA 1.599 56.442 54.840 0.005 0.000 0.747 340 L CB -0.804 41.261 42.059 0.009 0.000 0.896 340 L HN 0.370 nan 8.230 nan 0.000 0.432 341 A N -0.005 122.839 122.820 0.040 0.000 1.902 341 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 341 A C 2.534 180.135 177.584 0.030 0.000 1.181 341 A CA 1.735 53.798 52.037 0.044 0.000 0.623 341 A CB -0.669 18.362 19.000 0.052 0.000 0.818 341 A HN 0.404 nan 8.150 nan 0.000 0.443 342 A N -0.218 122.615 122.820 0.022 0.000 1.898 342 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 342 A C 1.916 179.507 177.584 0.012 0.000 1.181 342 A CA 1.636 53.682 52.037 0.016 0.000 0.620 342 A CB -0.532 18.475 19.000 0.012 0.000 0.819 342 A HN 0.628 nan 8.150 nan 0.000 0.442 343 E N -0.707 119.499 120.200 0.010 0.000 2.077 343 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 343 E C 1.948 178.554 176.600 0.011 0.000 0.989 343 E CA 1.184 57.588 56.400 0.006 0.000 0.800 343 E CB -0.272 29.428 29.700 0.000 0.000 0.746 343 E HN 0.514 nan 8.360 nan 0.000 0.452 344 L N 1.193 122.426 121.223 0.017 0.000 1.989 344 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 344 L C 2.236 179.117 176.870 0.018 0.000 1.071 344 L CA 2.269 57.122 54.840 0.021 0.000 0.749 344 L CB -0.865 41.213 42.059 0.031 0.000 0.890 344 L HN 0.047 nan 8.230 nan 0.000 0.431 345 A N -0.639 122.191 122.820 0.018 0.000 1.892 345 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 345 A C 2.348 179.938 177.584 0.011 0.000 1.188 345 A CA 2.043 54.089 52.037 0.015 0.000 0.631 345 A CB -0.974 18.035 19.000 0.015 0.000 0.822 345 A HN 0.684 nan 8.150 nan 0.000 0.447 346 E N -0.162 120.044 120.200 0.010 0.000 2.118 346 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 346 E C 2.066 178.670 176.600 0.007 0.000 0.992 346 E CA 1.206 57.610 56.400 0.007 0.000 0.804 346 E CB -0.273 29.430 29.700 0.006 0.000 0.741 346 E HN 0.542 nan 8.360 nan 0.000 0.458 347 A N 1.093 123.918 122.820 0.008 0.000 1.930 347 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 347 A C 2.169 179.757 177.584 0.008 0.000 1.175 347 A CA 1.198 53.240 52.037 0.007 0.000 0.627 347 A CB -0.366 18.639 19.000 0.008 0.000 0.815 347 A HN 0.173 nan 8.150 nan 0.000 0.443 348 R N -0.822 119.683 120.500 0.009 0.000 2.080 348 R HA -0.102 4.238 4.340 -0.001 0.000 0.236 348 R C 2.351 178.655 176.300 0.007 0.000 1.137 348 R CA 1.981 58.086 56.100 0.009 0.000 0.943 348 R CB -0.908 29.398 30.300 0.010 0.000 0.846 348 R HN 0.510 nan 8.270 nan 0.000 0.431 349 T N 0.969 115.527 114.554 0.007 0.000 2.665 349 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 349 T C 1.926 176.629 174.700 0.004 0.000 1.035 349 T CA 1.661 63.764 62.100 0.005 0.000 1.151 349 T CB -0.386 68.485 68.868 0.005 0.000 0.862 349 T HN 0.434 nan 8.240 nan 0.000 0.438 350 A N 1.122 123.945 122.820 0.004 0.000 1.908 350 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 350 A C 2.046 179.632 177.584 0.004 0.000 1.181 350 A CA 1.272 53.311 52.037 0.004 0.000 0.627 350 A CB -0.828 18.174 19.000 0.004 0.000 0.818 350 A HN 0.425 nan 8.150 nan 0.000 0.445 351 L N 0.454 121.680 121.223 0.004 0.000 2.749 351 L HA 0.090 4.430 4.340 -0.001 0.000 0.245 351 L C 0.741 177.613 176.870 0.004 0.000 1.156 351 L CA 0.971 55.814 54.840 0.004 0.000 0.890 351 L CB -0.766 41.296 42.059 0.005 0.000 1.036 351 L HN 0.566 nan 8.230 nan 0.000 0.441 352 S N 0.000 115.702 115.700 0.003 0.000 2.498 352 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 352 S CA 0.000 58.202 58.200 0.003 0.000 1.107 352 S CB 0.000 63.202 63.200 0.003 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517