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 1vcl_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLcTNPLDIG ELRSFKSKQc VDIVGNQGSG NIATYDcDGL SDQQIIIcGD DATA SEQUENCE GTIRNEARNY cFTPDGSGNA NVMSSPcTLY PEIPSSQRWR QGRRKTFTDN DATA SEQUENCE GGIEQVATEI INLASGKcLD IEGSDGTGDI GVYDcQNLDD QYFYVRSRGP DATA SEQUENCE ELFYGRLRNE KSDLcLDVEG SDGKGNVLMY ScEDNLDQWF RYYENGEIVN DATA SEQUENCE AKSGMcLDVE GSDGSGNVGI YRcDDLRDQM WSRPNAYcNG DYcSFLNKES DATA SEQUENCE NKcLDVSGDQ GTGDVGTWQc DGLPDQRFKW VFDDWEVPTA TWNMVGcDQN DATA SEQUENCE GKVSQQISNT ISFSSTVTAG VAVEVSSTIE KGVIFAKATV SVKVTASLSK DATA SEQUENCE AWTNSQSGTT AITYTcDNYD SDEEFTRGcM WQLAIETTEV KSGDLLVWNP DATA SEQUENCE QIVKcTRSNT APGcAPFTKc ANEDcTFcTD I 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.044 0.000 1.182 2 V CA 0.000 62.327 62.300 0.045 0.000 1.235 2 V CB 0.000 31.867 31.823 0.074 0.000 1.184 3 L N 0.779 122.028 121.223 0.043 0.000 2.334 3 L HA 0.547 4.892 4.340 0.007 0.000 0.270 3 L C 0.025 176.897 176.870 0.002 0.000 1.018 3 L CA -0.503 54.351 54.840 0.022 0.000 0.811 3 L CB 1.791 43.855 42.059 0.008 0.000 1.271 3 L HN 0.398 nan 8.230 nan 0.000 0.443 4 c N 1.385 119.983 118.600 -0.003 0.000 2.520 4 c HA 0.176 4.750 4.570 0.007 0.000 0.369 4 c C 1.694 175.738 174.090 -0.077 0.000 1.244 4 c CA -0.084 56.230 56.329 -0.024 0.000 1.677 4 c CB -0.968 41.538 42.510 -0.007 0.000 2.324 4 c HN 0.938 nan 8.230 nan 0.000 0.557 5 T N 0.927 115.395 114.554 -0.143 0.000 3.060 5 T HA 0.061 4.415 4.350 0.007 0.000 0.249 5 T C 0.559 175.124 174.700 -0.224 0.000 1.079 5 T CA 0.301 62.251 62.100 -0.251 0.000 1.013 5 T CB -0.316 68.219 68.868 -0.554 0.000 0.975 5 T HN 0.808 nan 8.240 nan 0.000 0.518 6 N N 1.281 119.883 118.700 -0.163 0.000 2.696 6 N HA 0.299 5.044 4.740 0.007 0.000 0.308 6 N C -3.289 172.133 175.510 -0.147 0.000 1.915 6 N CA -2.147 50.810 53.050 -0.155 0.000 0.906 6 N CB 0.763 39.190 38.487 -0.099 0.000 1.284 6 N HN 0.224 nan 8.380 nan 0.000 0.488 7 P HA 0.112 nan 4.420 nan 0.000 0.271 7 P C 0.459 177.720 177.300 -0.065 0.000 1.218 7 P CA -0.363 62.680 63.100 -0.096 0.000 0.780 7 P CB 1.885 33.572 31.700 -0.021 0.000 0.901 8 L N -0.061 121.227 121.223 0.109 0.000 2.609 8 L HA 0.337 4.681 4.340 0.007 0.000 0.230 8 L C 0.550 177.601 176.870 0.302 0.000 1.087 8 L CA 0.661 55.609 54.840 0.180 0.000 0.874 8 L CB 0.165 42.272 42.059 0.080 0.000 1.114 8 L HN 0.380 nan 8.230 nan 0.000 0.488 9 D N -0.658 119.907 120.400 0.276 0.000 2.706 9 D HA 0.437 5.081 4.640 0.007 0.000 0.227 9 D C -1.423 174.924 176.300 0.079 0.000 1.233 9 D CA -0.239 53.837 54.000 0.126 0.000 0.768 9 D CB 2.261 43.093 40.800 0.052 0.000 1.490 9 D HN -0.165 nan 8.370 nan 0.000 0.458 10 I N 1.718 122.275 120.570 -0.023 0.000 2.499 10 I HA 0.814 4.989 4.170 0.007 0.000 0.288 10 I C 0.608 176.691 176.117 -0.057 0.000 1.048 10 I CA -0.452 60.835 61.300 -0.022 0.000 1.062 10 I CB 1.980 39.979 38.000 -0.003 0.000 1.238 10 I HN 0.507 nan 8.210 nan 0.000 0.426 11 G N 4.199 112.972 108.800 -0.044 0.000 2.317 11 G HA2 0.173 4.137 3.960 0.007 0.000 0.293 11 G HA3 0.173 4.137 3.960 0.007 0.000 0.293 11 G C -1.671 173.205 174.900 -0.040 0.000 1.287 11 G CA -0.876 44.196 45.100 -0.046 0.000 0.850 11 G HN 0.510 nan 8.290 nan 0.000 0.515 12 E N -0.460 119.715 120.200 -0.042 0.000 2.384 12 E HA 0.312 4.666 4.350 0.007 0.000 0.266 12 E C -0.589 175.969 176.600 -0.070 0.000 1.012 12 E CA -0.269 56.107 56.400 -0.041 0.000 0.901 12 E CB 1.653 31.328 29.700 -0.041 0.000 0.967 12 E HN 0.334 nan 8.360 nan 0.000 0.435 13 L N 4.724 125.917 121.223 -0.050 0.000 2.257 13 L HA 0.237 4.581 4.340 0.007 0.000 0.290 13 L C -0.700 176.143 176.870 -0.045 0.000 1.044 13 L CA -0.152 54.656 54.840 -0.053 0.000 0.810 13 L CB 0.406 42.444 42.059 -0.035 0.000 1.193 13 L HN 0.351 nan 8.230 nan 0.000 0.425 14 R N 2.751 123.123 120.500 -0.213 0.000 2.604 14 R HA 0.384 4.729 4.340 0.007 0.000 0.287 14 R C -0.378 175.911 176.300 -0.018 0.000 0.970 14 R CA -0.680 55.265 56.100 -0.258 0.000 0.946 14 R CB 1.730 31.558 30.300 -0.786 0.000 1.127 14 R HN 0.678 nan 8.270 nan 0.000 0.473 15 S N 1.933 117.677 115.700 0.073 0.000 2.510 15 S HA -0.003 4.471 4.470 0.007 0.000 0.279 15 S C 1.125 175.799 174.600 0.123 0.000 1.284 15 S CA -0.490 57.704 58.200 -0.010 0.000 1.059 15 S CB 0.075 63.260 63.200 -0.025 0.000 0.901 15 S HN 0.499 nan 8.310 nan 0.000 0.491 16 F N 5.457 125.399 119.950 -0.014 0.000 2.161 16 F HA -0.008 4.523 4.527 0.007 0.000 0.300 16 F C 1.983 177.707 175.800 -0.127 0.000 1.089 16 F CA 1.977 59.976 58.000 -0.001 0.000 1.282 16 F CB -0.401 38.553 39.000 -0.077 0.000 1.010 16 F HN 0.653 nan 8.300 nan 0.000 0.485 17 K N 0.541 120.793 120.400 -0.248 0.000 2.001 17 K HA -0.123 4.201 4.320 0.007 0.000 0.208 17 K C 2.224 178.669 176.600 -0.258 0.000 1.048 17 K CA 2.273 58.362 56.287 -0.329 0.000 0.932 17 K CB -0.699 31.702 32.500 -0.165 0.000 0.715 17 K HN 0.332 nan 8.250 nan 0.000 0.437 18 S N -1.198 114.420 115.700 -0.137 0.000 2.502 18 S HA 0.197 4.671 4.470 0.007 0.000 0.215 18 S C 0.197 174.769 174.600 -0.045 0.000 1.009 18 S CA -0.068 58.080 58.200 -0.088 0.000 0.908 18 S CB 0.201 63.370 63.200 -0.051 0.000 0.801 18 S HN 0.253 nan 8.310 nan 0.000 0.505 19 K N -0.115 120.287 120.400 0.003 0.000 3.547 19 K HA -0.121 4.204 4.320 0.007 0.000 0.309 19 K C -0.399 176.225 176.600 0.040 0.000 1.324 19 K CA 0.981 57.316 56.287 0.081 0.000 0.988 19 K CB -2.073 30.488 32.500 0.102 0.000 1.261 19 K HN 0.545 nan 8.250 nan 0.000 0.444 20 Q N 0.082 119.893 119.800 0.018 0.000 2.454 20 Q HA 0.125 4.470 4.340 0.007 0.000 0.247 20 Q C 0.527 176.550 176.000 0.038 0.000 1.028 20 Q CA 0.143 55.957 55.803 0.019 0.000 0.910 20 Q CB 0.760 29.509 28.738 0.018 0.000 1.276 20 Q HN 0.235 nan 8.270 nan 0.000 0.489 21 c N 1.090 119.718 118.600 0.046 0.000 2.536 21 c HA 0.218 4.793 4.570 0.007 0.000 0.396 21 c C 0.535 174.685 174.090 0.101 0.000 1.279 21 c CA -0.769 55.597 56.329 0.061 0.000 2.148 21 c CB 0.369 42.916 42.510 0.062 0.000 2.584 21 c HN 0.474 nan 8.230 nan 0.000 0.579 22 V N 3.851 123.829 119.914 0.106 0.000 2.446 22 V HA 0.140 4.265 4.120 0.007 0.000 0.276 22 V C 0.082 176.226 176.094 0.082 0.000 1.030 22 V CA 0.711 63.074 62.300 0.104 0.000 1.033 22 V CB 0.586 32.479 31.823 0.118 0.000 0.993 22 V HN 0.913 nan 8.190 nan 0.000 0.477 23 D N 4.463 124.890 120.400 0.046 0.000 2.646 23 D HA 0.516 5.160 4.640 0.007 0.000 0.245 23 D C -0.614 175.657 176.300 -0.048 0.000 1.099 23 D CA -0.511 53.506 54.000 0.028 0.000 0.849 23 D CB 1.522 42.369 40.800 0.079 0.000 1.448 23 D HN 0.397 nan 8.370 nan 0.000 0.489 24 I N 3.055 123.593 120.570 -0.053 0.000 2.396 24 I HA 0.224 4.399 4.170 0.007 0.000 0.292 24 I C 0.587 176.646 176.117 -0.097 0.000 0.999 24 I CA -1.212 60.037 61.300 -0.084 0.000 1.310 24 I CB 1.768 39.737 38.000 -0.052 0.000 1.404 24 I HN 0.239 nan 8.210 nan 0.000 0.496 25 V N 7.561 127.410 119.914 -0.108 0.000 2.694 25 V HA 0.318 4.443 4.120 0.007 0.000 0.306 25 V C 1.006 177.032 176.094 -0.114 0.000 1.054 25 V CA 1.335 63.557 62.300 -0.131 0.000 1.161 25 V CB -0.146 31.616 31.823 -0.103 0.000 0.916 25 V HN 1.098 nan 8.190 nan 0.000 0.490 26 G N 5.366 114.083 108.800 -0.140 0.000 2.552 26 G HA2 -0.319 3.646 3.960 0.007 0.000 0.265 26 G HA3 -0.319 3.646 3.960 0.007 0.000 0.265 26 G C 0.205 175.054 174.900 -0.085 0.000 1.234 26 G CA 0.699 45.737 45.100 -0.104 0.000 0.944 26 G HN 2.112 nan 8.290 nan 0.000 0.568 27 N N -0.961 117.701 118.700 -0.063 0.000 2.143 27 N HA 0.120 4.865 4.740 0.007 0.000 0.229 27 N C 1.280 176.758 175.510 -0.053 0.000 1.294 27 N CA 0.767 53.786 53.050 -0.050 0.000 0.883 27 N CB 0.477 38.940 38.487 -0.040 0.000 1.148 27 N HN 0.612 nan 8.380 nan 0.000 0.511 28 Q N 0.203 119.965 119.800 -0.063 0.000 2.360 28 Q HA 0.215 4.559 4.340 0.007 0.000 0.202 28 Q C 0.468 176.402 176.000 -0.109 0.000 0.915 28 Q CA 0.620 56.375 55.803 -0.081 0.000 0.943 28 Q CB 0.346 29.036 28.738 -0.080 0.000 1.064 28 Q HN 0.593 nan 8.270 nan 0.000 0.511 29 G N 2.084 110.837 108.800 -0.079 0.000 2.162 29 G HA2 -0.271 3.693 3.960 0.007 0.000 0.260 29 G HA3 -0.271 3.693 3.960 0.007 0.000 0.260 29 G C 0.163 175.026 174.900 -0.063 0.000 0.976 29 G CA 0.604 45.663 45.100 -0.068 0.000 0.655 29 G HN 0.436 nan 8.290 nan 0.000 0.533 30 S N -1.070 114.597 115.700 -0.055 0.000 2.536 30 S HA 1.013 5.487 4.470 0.007 0.000 0.287 30 S C 0.323 174.949 174.600 0.044 0.000 1.101 30 S CA 0.354 58.589 58.200 0.058 0.000 0.950 30 S CB 2.882 66.096 63.200 0.024 0.000 1.056 30 S HN 2.357 nan 8.310 nan 0.000 0.481 31 G N 2.048 110.887 108.800 0.065 0.000 2.318 31 G HA2 0.003 3.968 3.960 0.007 0.000 0.367 31 G HA3 0.003 3.968 3.960 0.007 0.000 0.367 31 G C -1.194 173.685 174.900 -0.035 0.000 1.260 31 G CA -0.906 44.201 45.100 0.011 0.000 1.055 31 G HN 0.878 nan 8.290 nan 0.000 0.484 32 N N -0.012 118.658 118.700 -0.050 0.000 2.479 32 N HA 0.463 5.207 4.740 0.007 0.000 0.257 32 N C -0.002 175.440 175.510 -0.114 0.000 1.232 32 N CA 0.099 53.105 53.050 -0.074 0.000 0.920 32 N CB 0.342 38.796 38.487 -0.054 0.000 1.105 32 N HN 0.509 nan 8.380 nan 0.000 0.444 33 I N 1.569 122.046 120.570 -0.155 0.000 2.404 33 I HA 0.586 4.760 4.170 0.007 0.000 0.293 33 I C 0.098 176.143 176.117 -0.120 0.000 0.992 33 I CA -0.499 60.677 61.300 -0.206 0.000 1.149 33 I CB 1.549 39.289 38.000 -0.433 0.000 1.315 33 I HN 0.516 nan 8.210 nan 0.000 0.446 34 A N 3.449 126.228 122.820 -0.069 0.000 2.568 34 A HA 0.780 5.104 4.320 0.007 0.000 0.291 34 A C -0.403 177.210 177.584 0.048 0.000 1.159 34 A CA -0.591 51.445 52.037 -0.003 0.000 0.679 34 A CB 1.354 20.360 19.000 0.010 0.000 1.285 34 A HN 0.619 nan 8.150 nan 0.000 0.428 35 T N -1.866 112.742 114.554 0.089 0.000 2.904 35 T HA 0.621 4.975 4.350 0.007 0.000 0.290 35 T C -0.588 174.239 174.700 0.212 0.000 1.018 35 T CA 0.089 62.263 62.100 0.125 0.000 1.075 35 T CB 0.858 69.785 68.868 0.098 0.000 0.986 35 T HN 1.248 nan 8.240 nan 0.000 0.523 36 Y N -0.719 119.590 120.300 0.016 0.000 2.677 36 Y HA 0.300 4.854 4.550 0.007 0.000 0.334 36 Y C -1.003 174.906 175.900 0.014 0.000 1.196 36 Y CA -1.276 56.830 58.100 0.011 0.000 1.059 36 Y CB 1.346 39.809 38.460 0.006 0.000 1.315 36 Y HN 0.747 nan 8.280 nan 0.000 0.455 37 D N 1.346 121.470 120.400 -0.460 0.000 2.478 37 D HA 0.061 4.706 4.640 0.007 0.000 0.234 37 D C -0.474 175.834 176.300 0.013 0.000 1.154 37 D CA 0.663 54.521 54.000 -0.237 0.000 0.874 37 D CB 0.476 41.063 40.800 -0.354 0.000 1.198 37 D HN 0.488 nan 8.370 nan 0.000 0.455 38 c N 2.392 121.007 118.600 0.024 0.000 2.482 38 c HA 0.140 4.714 4.570 0.007 0.000 0.378 38 c C 1.214 175.348 174.090 0.073 0.000 1.284 38 c CA -0.576 55.789 56.329 0.061 0.000 1.826 38 c CB -0.394 42.139 42.510 0.038 0.000 2.473 38 c HN 0.552 nan 8.230 nan 0.000 0.562 39 D N 0.260 120.719 120.400 0.097 0.000 2.469 39 D HA 0.204 4.848 4.640 0.007 0.000 0.215 39 D C 1.352 177.691 176.300 0.065 0.000 1.154 39 D CA 0.419 54.476 54.000 0.096 0.000 0.832 39 D CB -0.260 40.624 40.800 0.140 0.000 1.008 39 D HN 0.863 nan 8.370 nan 0.000 0.506 40 G N 0.549 109.378 108.800 0.050 0.000 2.168 40 G HA2 -0.286 3.679 3.960 0.007 0.000 0.263 40 G HA3 -0.286 3.679 3.960 0.007 0.000 0.263 40 G C 0.061 174.973 174.900 0.019 0.000 0.977 40 G CA 0.550 45.669 45.100 0.031 0.000 0.659 40 G HN 0.418 nan 8.290 nan 0.000 0.533 41 L N 0.681 121.918 121.223 0.022 0.000 2.421 41 L HA 0.444 4.788 4.340 0.007 0.000 0.263 41 L C 2.188 179.058 176.870 0.001 0.000 1.122 41 L CA 0.009 54.854 54.840 0.008 0.000 0.804 41 L CB 1.283 43.346 42.059 0.007 0.000 1.150 41 L HN 0.287 nan 8.230 nan 0.000 0.457 42 S N -0.834 114.859 115.700 -0.011 0.000 2.447 42 S HA -0.171 4.304 4.470 0.007 0.000 0.233 42 S C 1.264 175.861 174.600 -0.005 0.000 1.006 42 S CA 0.911 59.103 58.200 -0.014 0.000 0.957 42 S CB -0.370 62.815 63.200 -0.026 0.000 0.773 42 S HN 0.847 nan 8.310 nan 0.000 0.507 43 D N 1.284 121.682 120.400 -0.004 0.000 2.264 43 D HA -0.177 4.467 4.640 0.007 0.000 0.208 43 D C 1.640 177.960 176.300 0.033 0.000 0.966 43 D CA 0.877 54.882 54.000 0.008 0.000 0.864 43 D CB -0.530 40.265 40.800 -0.009 0.000 0.933 43 D HN 0.562 nan 8.370 nan 0.000 0.499 44 Q N -0.546 119.271 119.800 0.029 0.000 2.360 44 Q HA 0.059 4.403 4.340 0.007 0.000 0.202 44 Q C 0.187 176.202 176.000 0.025 0.000 0.915 44 Q CA 0.047 55.874 55.803 0.040 0.000 0.943 44 Q CB 0.478 29.242 28.738 0.044 0.000 1.064 44 Q HN 0.238 nan 8.270 nan 0.000 0.511 45 Q N 1.377 121.185 119.800 0.014 0.000 2.472 45 Q HA 0.151 4.495 4.340 0.007 0.000 0.227 45 Q C -0.365 175.635 176.000 -0.000 0.000 1.156 45 Q CA 0.189 55.992 55.803 -0.001 0.000 0.924 45 Q CB 0.420 29.154 28.738 -0.006 0.000 1.354 45 Q HN 0.194 nan 8.270 nan 0.000 0.525 46 I N 3.247 123.806 120.570 -0.017 0.000 2.474 46 I HA 0.250 4.424 4.170 0.007 0.000 0.287 46 I C 0.652 176.726 176.117 -0.072 0.000 1.048 46 I CA -0.663 60.601 61.300 -0.061 0.000 1.383 46 I CB 0.619 38.552 38.000 -0.113 0.000 1.412 46 I HN 0.380 nan 8.210 nan 0.000 0.531 47 I N 6.265 126.783 120.570 -0.087 0.000 2.328 47 I HA 0.248 4.422 4.170 0.007 0.000 0.287 47 I C -0.045 176.015 176.117 -0.096 0.000 1.012 47 I CA -0.515 60.760 61.300 -0.043 0.000 1.195 47 I CB 1.083 39.083 38.000 0.001 0.000 1.350 47 I HN 0.208 nan 8.210 nan 0.000 0.464 48 I N 5.809 126.342 120.570 -0.061 0.000 2.329 48 I HA 0.062 4.236 4.170 0.007 0.000 0.295 48 I C 0.352 176.462 176.117 -0.012 0.000 1.109 48 I CA 0.017 61.274 61.300 -0.071 0.000 1.297 48 I CB 0.547 38.521 38.000 -0.042 0.000 1.433 48 I HN 0.609 nan 8.210 nan 0.000 0.509 49 c N 5.242 123.828 118.600 -0.023 0.000 2.463 49 c HA 0.491 5.065 4.570 0.007 0.000 0.380 49 c C 1.974 176.067 174.090 0.004 0.000 1.264 49 c CA -0.262 56.064 56.329 -0.004 0.000 2.161 49 c CB 0.669 43.178 42.510 -0.001 0.000 2.515 49 c HN 0.994 nan 8.230 nan 0.000 0.565 50 G N 2.750 111.545 108.800 -0.007 0.000 2.470 50 G HA2 -0.181 3.783 3.960 0.007 0.000 0.220 50 G HA3 -0.181 3.783 3.960 0.007 0.000 0.220 50 G C 0.987 175.891 174.900 0.007 0.000 1.121 50 G CA 1.208 46.305 45.100 -0.006 0.000 0.766 50 G HN 0.950 nan 8.290 nan 0.000 0.553 51 D N -0.742 119.665 120.400 0.012 0.000 2.363 51 D HA 0.214 4.859 4.640 0.007 0.000 0.226 51 D C 1.753 178.068 176.300 0.025 0.000 1.020 51 D CA 0.815 54.826 54.000 0.018 0.000 0.892 51 D CB -0.459 40.352 40.800 0.019 0.000 0.900 51 D HN 0.460 nan 8.370 nan 0.000 0.531 52 G N -0.242 108.584 108.800 0.043 0.000 2.234 52 G HA2 -0.275 3.689 3.960 0.007 0.000 0.235 52 G HA3 -0.275 3.689 3.960 0.007 0.000 0.235 52 G C 0.572 175.567 174.900 0.159 0.000 0.997 52 G CA 0.408 45.557 45.100 0.081 0.000 0.623 52 G HN 0.810 nan 8.290 nan 0.000 0.514 53 T N -0.491 114.131 114.554 0.113 0.000 2.868 53 T HA 0.670 5.025 4.350 0.007 0.000 0.292 53 T C 0.283 175.013 174.700 0.048 0.000 1.028 53 T CA -0.275 61.914 62.100 0.149 0.000 1.059 53 T CB 1.873 70.794 68.868 0.089 0.000 0.991 53 T HN 0.605 nan 8.240 nan 0.000 0.531 54 I N 2.063 122.611 120.570 -0.036 0.000 2.410 54 I HA 0.451 4.625 4.170 0.007 0.000 0.286 54 I C 0.573 176.527 176.117 -0.271 0.000 1.009 54 I CA -0.908 60.158 61.300 -0.390 0.000 1.111 54 I CB 1.502 38.898 38.000 -1.006 0.000 1.262 54 I HN 0.629 nan 8.210 nan 0.000 0.443 55 R N 4.229 124.628 120.500 -0.169 0.000 3.151 55 R HA 0.652 4.996 4.340 0.007 0.000 0.231 55 R C -0.980 175.322 176.300 0.004 0.000 1.511 55 R CA -1.105 54.998 56.100 0.005 0.000 1.047 55 R CB 1.545 31.871 30.300 0.042 0.000 1.565 55 R HN 0.742 nan 8.270 nan 0.000 0.513 56 N N -1.699 117.040 118.700 0.065 0.000 2.732 56 N HA 0.121 4.866 4.740 0.007 0.000 0.259 56 N C -0.321 175.207 175.510 0.029 0.000 1.402 56 N CA -0.745 52.335 53.050 0.050 0.000 0.829 56 N CB 1.287 39.832 38.487 0.095 0.000 1.495 56 N HN 0.311 nan 8.380 nan 0.000 0.511 57 E N -0.310 119.899 120.200 0.015 0.000 2.371 57 E HA 0.055 4.409 4.350 0.007 0.000 0.194 57 E C 1.305 177.895 176.600 -0.017 0.000 1.012 57 E CA 0.716 57.117 56.400 0.001 0.000 0.860 57 E CB -0.074 29.624 29.700 -0.003 0.000 0.811 57 E HN 0.664 nan 8.360 nan 0.000 0.502 58 A N 1.125 123.932 122.820 -0.022 0.000 1.898 58 A HA 0.005 4.330 4.320 0.007 0.000 0.214 58 A C 1.439 178.976 177.584 -0.079 0.000 1.183 58 A CA 0.784 52.792 52.037 -0.047 0.000 0.622 58 A CB 0.159 19.131 19.000 -0.046 0.000 0.824 58 A HN 0.034 nan 8.150 nan 0.000 0.444 59 R N -1.267 119.180 120.500 -0.089 0.000 2.626 59 R HA 0.332 4.677 4.340 0.007 0.000 0.274 59 R C -1.222 175.039 176.300 -0.065 0.000 1.031 59 R CA -0.463 55.538 56.100 -0.167 0.000 0.898 59 R CB 0.697 30.760 30.300 -0.395 0.000 1.222 59 R HN 0.131 nan 8.270 nan 0.000 0.455 60 N N 3.054 121.744 118.700 -0.016 0.000 3.193 60 N HA 0.095 4.840 4.740 0.007 0.000 0.312 60 N C -1.371 174.321 175.510 0.303 0.000 1.261 60 N CA 0.414 53.526 53.050 0.104 0.000 1.208 60 N CB -0.275 38.262 38.487 0.084 0.000 1.471 60 N HN 0.473 nan 8.380 nan 0.000 0.548 61 Y N -0.583 119.746 120.300 0.049 0.000 2.621 61 Y HA 0.512 5.067 4.550 0.008 0.000 0.334 61 Y C 0.011 175.976 175.900 0.109 0.000 1.074 61 Y CA -1.485 56.654 58.100 0.066 0.000 1.149 61 Y CB 1.628 40.123 38.460 0.059 0.000 1.302 61 Y HN 0.068 nan 8.280 nan 0.000 0.501 62 c N 1.749 120.495 118.600 0.244 0.000 2.456 62 c HA 0.397 4.971 4.570 0.007 0.000 0.325 62 c C -0.374 173.932 174.090 0.360 0.000 1.217 62 c CA -1.038 55.443 56.329 0.252 0.000 1.687 62 c CB 0.273 42.879 42.510 0.160 0.000 2.270 62 c HN 0.620 nan 8.230 nan 0.000 0.499 63 F N 2.289 122.305 119.950 0.110 0.000 2.571 63 F HA 0.248 4.779 4.527 0.007 0.000 0.384 63 F C 0.980 176.967 175.800 0.311 0.000 1.058 63 F CA 0.690 58.760 58.000 0.117 0.000 1.200 63 F CB 0.642 39.579 39.000 -0.104 0.000 1.077 63 F HN 0.500 nan 8.300 nan 0.000 0.558 64 T N 5.335 120.088 114.554 0.332 0.000 3.011 64 T HA 0.269 4.624 4.350 0.007 0.000 0.303 64 T C -2.711 172.095 174.700 0.177 0.000 0.997 64 T CA -1.565 60.674 62.100 0.232 0.000 1.007 64 T CB 1.941 70.866 68.868 0.095 0.000 1.017 64 T HN 0.126 nan 8.240 nan 0.000 0.443 65 P HA 0.259 nan 4.420 nan 0.000 0.276 65 P C -0.618 176.708 177.300 0.044 0.000 1.230 65 P CA -0.385 62.778 63.100 0.105 0.000 0.776 65 P CB 0.505 32.241 31.700 0.059 0.000 0.888 66 D N 2.608 123.030 120.400 0.036 0.000 2.522 66 D HA 0.425 5.070 4.640 0.007 0.000 0.218 66 D C 0.659 176.967 176.300 0.013 0.000 1.149 66 D CA 0.548 54.558 54.000 0.016 0.000 0.981 66 D CB -0.810 39.998 40.800 0.013 0.000 1.041 66 D HN 0.622 nan 8.370 nan 0.000 0.518 67 G N 1.612 110.414 108.800 0.003 0.000 2.655 67 G HA2 -0.000 3.964 3.960 0.007 0.000 0.680 67 G HA3 -0.000 3.964 3.960 0.007 0.000 0.680 67 G C -0.215 174.681 174.900 -0.007 0.000 1.302 67 G CA -0.336 44.763 45.100 -0.002 0.000 0.872 67 G HN 0.818 nan 8.290 nan 0.000 0.540 68 S N -0.334 115.359 115.700 -0.011 0.000 2.713 68 S HA 0.962 5.437 4.470 0.007 0.000 0.283 68 S C 1.301 175.895 174.600 -0.010 0.000 1.161 68 S CA 0.837 59.026 58.200 -0.020 0.000 0.999 68 S CB 1.443 64.627 63.200 -0.026 0.000 1.039 68 S HN 2.986 nan 8.310 nan 0.000 0.548 69 G N 1.600 110.389 108.800 -0.019 0.000 2.562 69 G HA2 -0.223 3.741 3.960 0.007 0.000 0.250 69 G HA3 -0.223 3.741 3.960 0.007 0.000 0.250 69 G C -0.728 174.174 174.900 0.004 0.000 1.269 69 G CA -0.251 44.839 45.100 -0.017 0.000 0.919 69 G HN 0.990 nan 8.290 nan 0.000 0.574 70 N N 1.876 120.585 118.700 0.014 0.000 2.452 70 N HA 0.527 5.272 4.740 0.007 0.000 0.266 70 N C 0.396 175.955 175.510 0.082 0.000 1.209 70 N CA 1.079 54.174 53.050 0.075 0.000 0.929 70 N CB 1.020 39.581 38.487 0.124 0.000 1.063 70 N HN 1.416 nan 8.380 nan 0.000 0.472 71 A N 2.122 124.999 122.820 0.096 0.000 2.606 71 A HA 0.408 4.733 4.320 0.007 0.000 0.293 71 A C -0.255 177.379 177.584 0.083 0.000 1.082 71 A CA -0.886 51.195 52.037 0.074 0.000 0.685 71 A CB 1.155 20.187 19.000 0.052 0.000 1.284 71 A HN 0.555 nan 8.150 nan 0.000 0.408 72 N N -0.130 118.604 118.700 0.058 0.000 2.416 72 N HA 0.350 5.095 4.740 0.007 0.000 0.246 72 N C -0.732 174.805 175.510 0.045 0.000 1.260 72 N CA 0.464 53.540 53.050 0.043 0.000 0.897 72 N CB 0.737 39.236 38.487 0.020 0.000 1.110 72 N HN 0.414 nan 8.380 nan 0.000 0.439 73 V N 4.219 124.145 119.914 0.020 0.000 2.495 73 V HA 0.477 4.602 4.120 0.007 0.000 0.298 73 V C 0.060 176.095 176.094 -0.099 0.000 1.031 73 V CA -0.459 61.841 62.300 -0.000 0.000 0.871 73 V CB 1.206 33.029 31.823 0.001 0.000 0.988 73 V HN 0.682 nan 8.190 nan 0.000 0.432 74 M N 2.293 121.840 119.600 -0.089 0.000 2.658 74 M HA 0.453 4.937 4.480 0.007 0.000 0.295 74 M C -0.367 175.866 176.300 -0.112 0.000 1.248 74 M CA -0.593 54.638 55.300 -0.114 0.000 0.843 74 M CB 2.405 34.979 32.600 -0.044 0.000 1.749 74 M HN 0.515 nan 8.290 nan 0.000 0.464 75 S N 1.477 117.129 115.700 -0.080 0.000 2.430 75 S HA 0.614 5.089 4.470 0.007 0.000 0.289 75 S C -0.639 174.056 174.600 0.158 0.000 1.143 75 S CA -0.352 57.888 58.200 0.066 0.000 1.067 75 S CB 0.062 63.325 63.200 0.105 0.000 0.964 75 S HN 0.702 nan 8.310 nan 0.000 0.485 76 S N 4.514 120.239 115.700 0.041 0.000 2.671 76 S HA 0.709 5.184 4.470 0.007 0.000 0.277 76 S C -3.381 170.771 174.600 -0.745 0.000 1.165 76 S CA -1.717 56.310 58.200 -0.288 0.000 0.822 76 S CB 0.902 64.012 63.200 -0.149 0.000 1.150 76 S HN 0.410 nan 8.310 nan 0.000 0.479 77 P HA 0.143 nan 4.420 nan 0.000 0.261 77 P C -0.479 176.633 177.300 -0.314 0.000 1.173 77 P CA -0.112 62.500 63.100 -0.814 0.000 0.760 77 P CB -0.235 31.179 31.700 -0.477 0.000 0.783 78 c N 3.724 122.227 118.600 -0.161 0.000 2.648 78 c HA 0.102 4.677 4.570 0.007 0.000 0.415 78 c C 1.064 175.100 174.090 -0.091 0.000 1.366 78 c CA 0.175 56.461 56.329 -0.071 0.000 1.756 78 c CB -0.973 41.527 42.510 -0.017 0.000 2.549 78 c HN 0.506 nan 8.230 nan 0.000 0.597 79 T N 5.123 119.624 114.554 -0.087 0.000 2.761 79 T HA 0.251 4.606 4.350 0.007 0.000 0.296 79 T C 1.080 175.687 174.700 -0.154 0.000 0.934 79 T CA 0.007 62.051 62.100 -0.094 0.000 1.091 79 T CB 0.341 69.169 68.868 -0.067 0.000 0.896 79 T HN 0.521 nan 8.240 nan 0.000 0.515 80 L N 2.363 123.422 121.223 -0.273 0.000 2.575 80 L HA 0.332 4.676 4.340 0.007 0.000 0.228 80 L C -0.368 176.087 176.870 -0.691 0.000 1.075 80 L CA 0.173 54.672 54.840 -0.567 0.000 0.867 80 L CB 0.263 41.784 42.059 -0.897 0.000 1.097 80 L HN 0.606 nan 8.230 nan 0.000 0.485 81 Y N 0.012 120.298 120.300 -0.024 0.000 2.425 81 Y HA 0.341 4.895 4.550 0.008 0.000 0.344 81 Y C -1.379 174.504 175.900 -0.028 0.000 0.969 81 Y CA -1.681 56.402 58.100 -0.028 0.000 1.052 81 Y CB 0.901 39.345 38.460 -0.026 0.000 1.215 81 Y HN -0.175 nan 8.280 nan 0.000 0.451 82 P HA -0.035 nan 4.420 nan 0.000 0.229 82 P C -0.688 176.658 177.300 0.075 0.000 1.160 82 P CA 0.931 64.110 63.100 0.132 0.000 0.777 82 P CB 0.749 32.484 31.700 0.058 0.000 0.814 83 E N -1.074 119.127 120.200 0.002 0.000 2.445 83 E HA 0.435 4.789 4.350 0.007 0.000 0.279 83 E C -0.897 175.650 176.600 -0.087 0.000 1.018 83 E CA -1.124 55.245 56.400 -0.052 0.000 0.816 83 E CB 0.570 30.249 29.700 -0.036 0.000 1.356 83 E HN -0.200 nan 8.360 nan 0.000 0.462 84 I N 2.520 123.030 120.570 -0.099 0.000 2.598 84 I HA 0.122 4.297 4.170 0.007 0.000 0.284 84 I C -1.812 174.262 176.117 -0.072 0.000 1.140 84 I CA -1.419 59.828 61.300 -0.089 0.000 1.420 84 I CB 0.118 38.075 38.000 -0.072 0.000 1.387 84 I HN 0.353 nan 8.210 nan 0.000 0.553 85 P HA 0.061 nan 4.420 nan 0.000 0.274 85 P C 0.514 177.753 177.300 -0.102 0.000 1.231 85 P CA -0.418 62.637 63.100 -0.076 0.000 0.790 85 P CB 0.986 32.643 31.700 -0.071 0.000 0.951 86 S N 0.578 116.212 115.700 -0.109 0.000 2.442 86 S HA -0.154 4.320 4.470 0.007 0.000 0.236 86 S C 1.740 176.202 174.600 -0.230 0.000 1.007 86 S CA 1.384 59.496 58.200 -0.147 0.000 0.965 86 S CB -1.460 61.667 63.200 -0.122 0.000 0.773 86 S HN 0.577 nan 8.310 nan 0.000 0.504 87 S N 1.348 116.928 115.700 -0.201 0.000 2.419 87 S HA -0.071 4.404 4.470 0.007 0.000 0.233 87 S C 1.609 176.013 174.600 -0.326 0.000 1.016 87 S CA 0.730 58.780 58.200 -0.251 0.000 0.974 87 S CB -0.535 62.575 63.200 -0.150 0.000 0.786 87 S HN 0.691 nan 8.310 nan 0.000 0.492 88 Q N 0.305 119.970 119.800 -0.225 0.000 2.204 88 Q HA 0.315 4.659 4.340 0.007 0.000 0.209 88 Q C -0.268 175.648 176.000 -0.141 0.000 0.861 88 Q CA -0.141 55.593 55.803 -0.115 0.000 0.971 88 Q CB 0.493 29.232 28.738 0.002 0.000 1.095 88 Q HN 0.471 nan 8.270 nan 0.000 0.486 89 R N -0.457 119.816 120.500 -0.379 0.000 2.740 89 R HA 0.526 4.871 4.340 0.007 0.000 0.282 89 R C -1.482 174.523 176.300 -0.492 0.000 0.969 89 R CA -0.435 55.523 56.100 -0.237 0.000 0.918 89 R CB 1.324 31.550 30.300 -0.123 0.000 1.175 89 R HN -0.031 nan 8.270 nan 0.000 0.464 90 W N 1.331 122.616 121.300 -0.025 0.000 3.031 90 W HA 0.517 5.181 4.660 0.008 0.000 0.337 90 W C -0.247 176.257 176.519 -0.025 0.000 1.187 90 W CA -0.846 56.484 57.345 -0.025 0.000 1.166 90 W CB 1.171 30.607 29.460 -0.041 0.000 1.437 90 W HN 0.500 nan 8.180 nan 0.000 0.551 91 R N 0.179 120.809 120.500 0.217 0.000 2.867 91 R HA 0.651 4.995 4.340 0.007 0.000 0.268 91 R C -0.959 175.409 176.300 0.114 0.000 1.014 91 R CA -1.140 55.035 56.100 0.125 0.000 0.946 91 R CB 1.524 31.867 30.300 0.072 0.000 1.208 91 R HN 0.536 nan 8.270 nan 0.000 0.477 92 Q N 0.212 120.060 119.800 0.079 0.000 2.314 92 Q HA 0.280 4.624 4.340 0.007 0.000 0.258 92 Q C 0.126 176.159 176.000 0.054 0.000 0.954 92 Q CA 0.044 55.887 55.803 0.067 0.000 0.890 92 Q CB 1.737 30.512 28.738 0.062 0.000 1.210 92 Q HN 0.809 nan 8.270 nan 0.000 0.410 93 G N 2.181 111.004 108.800 0.037 0.000 3.182 93 G HA2 0.253 4.217 3.960 0.007 0.000 0.167 93 G HA3 0.253 4.217 3.960 0.007 0.000 0.167 93 G C -0.279 174.644 174.900 0.039 0.000 1.537 93 G CA -0.613 44.501 45.100 0.023 0.000 1.046 93 G HN 0.486 nan 8.290 nan 0.000 0.580 94 R N 0.171 120.696 120.500 0.041 0.000 2.738 94 R HA 0.338 4.682 4.340 0.007 0.000 0.268 94 R C 0.424 176.850 176.300 0.210 0.000 1.062 94 R CA 0.054 56.226 56.100 0.120 0.000 1.158 94 R CB 0.502 30.906 30.300 0.174 0.000 1.046 94 R HN 0.620 nan 8.270 nan 0.000 0.493 95 R N 0.846 121.468 120.500 0.203 0.000 2.778 95 R HA 0.478 4.823 4.340 0.007 0.000 0.277 95 R C -1.081 175.273 176.300 0.090 0.000 0.977 95 R CA -0.965 55.243 56.100 0.180 0.000 0.950 95 R CB 1.692 32.049 30.300 0.094 0.000 1.165 95 R HN 0.419 nan 8.270 nan 0.000 0.474 96 K N 1.332 121.716 120.400 -0.026 0.000 2.443 96 K HA 0.287 4.611 4.320 0.007 0.000 0.252 96 K C -0.997 175.549 176.600 -0.091 0.000 0.933 96 K CA -0.817 55.344 56.287 -0.211 0.000 0.792 96 K CB 2.578 34.680 32.500 -0.663 0.000 1.185 96 K HN 0.842 nan 8.250 nan 0.000 0.425 97 T N -0.286 114.247 114.554 -0.034 0.000 2.902 97 T HA 0.772 5.127 4.350 0.007 0.000 0.283 97 T C -0.359 174.416 174.700 0.125 0.000 1.009 97 T CA -0.729 61.375 62.100 0.007 0.000 1.051 97 T CB 0.343 69.194 68.868 -0.027 0.000 0.999 97 T HN 0.538 nan 8.240 nan 0.000 0.474 98 F N -1.633 118.252 119.950 -0.108 0.000 2.713 98 F HA 0.685 5.216 4.527 0.008 0.000 0.311 98 F C -1.152 174.613 175.800 -0.058 0.000 1.141 98 F CA -1.173 56.795 58.000 -0.053 0.000 0.939 98 F CB 1.013 40.034 39.000 0.036 0.000 1.325 98 F HN 0.527 nan 8.300 nan 0.000 0.453 99 T N 2.098 116.651 114.554 -0.002 0.000 2.749 99 T HA 0.369 4.723 4.350 0.007 0.000 0.287 99 T C -0.618 174.113 174.700 0.052 0.000 0.970 99 T CA -0.447 61.597 62.100 -0.094 0.000 0.980 99 T CB 0.800 69.659 68.868 -0.014 0.000 0.924 99 T HN 0.742 nan 8.240 nan 0.000 0.456 100 D N 2.285 122.643 120.400 -0.069 0.000 2.447 100 D HA 0.132 4.776 4.640 0.007 0.000 0.265 100 D C 0.966 177.319 176.300 0.087 0.000 1.250 100 D CA -0.740 53.337 54.000 0.129 0.000 1.046 100 D CB 0.459 41.322 40.800 0.106 0.000 1.095 100 D HN 0.104 nan 8.370 nan 0.000 0.555 101 N N -1.180 117.578 118.700 0.097 0.000 2.453 101 N HA 0.030 4.775 4.740 0.007 0.000 0.183 101 N C 1.552 177.089 175.510 0.045 0.000 1.041 101 N CA 1.040 54.125 53.050 0.059 0.000 0.900 101 N CB -0.205 38.312 38.487 0.050 0.000 0.961 101 N HN 0.688 nan 8.380 nan 0.000 0.443 102 G N -0.940 107.890 108.800 0.050 0.000 3.141 102 G HA2 0.298 4.263 3.960 0.007 0.000 0.218 102 G HA3 0.298 4.263 3.960 0.007 0.000 0.218 102 G C 0.960 175.879 174.900 0.031 0.000 1.170 102 G CA 0.266 45.394 45.100 0.047 0.000 0.769 102 G HN 0.367 nan 8.290 nan 0.000 0.546 103 G N -0.061 108.748 108.800 0.015 0.000 2.148 103 G HA2 -0.250 3.715 3.960 0.007 0.000 0.254 103 G HA3 -0.250 3.715 3.960 0.007 0.000 0.254 103 G C 0.224 175.105 174.900 -0.031 0.000 0.981 103 G CA 0.124 45.223 45.100 -0.002 0.000 0.670 103 G HN 0.295 nan 8.290 nan 0.000 0.528 104 I N 1.041 121.578 120.570 -0.055 0.000 2.365 104 I HA 0.338 4.513 4.170 0.007 0.000 0.291 104 I C 0.360 176.356 176.117 -0.201 0.000 1.004 104 I CA -1.304 59.939 61.300 -0.096 0.000 1.311 104 I CB 1.184 39.141 38.000 -0.072 0.000 1.401 104 I HN 0.015 nan 8.210 nan 0.000 0.491 105 E N 6.201 126.289 120.200 -0.185 0.000 2.257 105 E HA 0.171 4.526 4.350 0.007 0.000 0.278 105 E C -0.181 176.218 176.600 -0.334 0.000 1.049 105 E CA -0.220 56.028 56.400 -0.253 0.000 0.876 105 E CB 0.857 30.469 29.700 -0.147 0.000 1.035 105 E HN 0.372 nan 8.360 nan 0.000 0.419 106 Q N 0.921 120.349 119.800 -0.620 0.000 2.359 106 Q HA 0.577 4.921 4.340 0.007 0.000 0.275 106 Q C -0.512 175.250 176.000 -0.396 0.000 1.082 106 Q CA -1.087 54.354 55.803 -0.602 0.000 0.849 106 Q CB 2.403 30.444 28.738 -1.162 0.000 1.377 106 Q HN 0.181 nan 8.270 nan 0.000 0.452 107 V N 0.656 120.491 119.914 -0.131 0.000 2.443 107 V HA 0.643 4.767 4.120 0.007 0.000 0.293 107 V C -0.581 175.602 176.094 0.148 0.000 1.021 107 V CA -0.800 61.503 62.300 0.005 0.000 0.848 107 V CB 1.339 33.178 31.823 0.027 0.000 0.998 107 V HN 0.830 nan 8.190 nan 0.000 0.424 108 A N 3.807 126.729 122.820 0.169 0.000 2.312 108 A HA 0.975 5.299 4.320 0.007 0.000 0.328 108 A C 0.225 177.970 177.584 0.269 0.000 1.158 108 A CA -0.202 51.998 52.037 0.273 0.000 0.821 108 A CB 1.440 20.554 19.000 0.191 0.000 1.170 108 A HN 0.979 nan 8.150 nan 0.000 0.490 109 T N -0.657 114.067 114.554 0.283 0.000 2.883 109 T HA 0.605 4.959 4.350 0.007 0.000 0.296 109 T C -0.432 174.256 174.700 -0.020 0.000 1.117 109 T CA -0.784 61.422 62.100 0.176 0.000 1.006 109 T CB 0.929 69.866 68.868 0.115 0.000 1.191 109 T HN 0.643 nan 8.240 nan 0.000 0.508 110 E N 0.353 120.364 120.200 -0.316 0.000 2.418 110 E HA 0.337 4.692 4.350 0.007 0.000 0.261 110 E C -0.553 176.061 176.600 0.024 0.000 1.070 110 E CA -0.097 56.161 56.400 -0.237 0.000 0.931 110 E CB 0.565 30.107 29.700 -0.264 0.000 0.954 110 E HN 0.466 nan 8.360 nan 0.000 0.439 111 I N 3.531 124.166 120.570 0.108 0.000 2.420 111 I HA 0.294 4.469 4.170 0.007 0.000 0.282 111 I C -0.536 175.728 176.117 0.244 0.000 1.019 111 I CA -0.348 61.017 61.300 0.109 0.000 1.130 111 I CB 0.790 38.739 38.000 -0.086 0.000 1.262 111 I HN 0.275 nan 8.210 nan 0.000 0.454 112 I N 5.890 126.624 120.570 0.273 0.000 2.377 112 I HA 0.260 4.434 4.170 0.007 0.000 0.293 112 I C 0.292 176.558 176.117 0.249 0.000 0.987 112 I CA -0.555 60.890 61.300 0.242 0.000 1.185 112 I CB 1.510 39.576 38.000 0.110 0.000 1.341 112 I HN 0.563 nan 8.210 nan 0.000 0.455 113 N N 5.911 124.662 118.700 0.085 0.000 2.497 113 N HA 0.156 4.901 4.740 0.007 0.000 0.271 113 N C 0.769 176.127 175.510 -0.253 0.000 1.142 113 N CA -0.158 52.652 53.050 -0.399 0.000 0.965 113 N CB 1.247 39.385 38.487 -0.581 0.000 1.077 113 N HN 0.629 nan 8.380 nan 0.000 0.462 114 L N 2.806 123.848 121.223 -0.300 0.000 2.217 114 L HA -0.091 4.253 4.340 0.007 0.000 0.211 114 L C 2.285 179.063 176.870 -0.153 0.000 1.107 114 L CA 0.813 55.551 54.840 -0.170 0.000 0.783 114 L CB -0.459 41.512 42.059 -0.146 0.000 0.919 114 L HN 0.619 nan 8.230 nan 0.000 0.442 115 A N 0.378 123.079 122.820 -0.199 0.000 1.872 115 A HA -0.159 4.166 4.320 0.007 0.000 0.214 115 A C 2.469 179.986 177.584 -0.112 0.000 1.187 115 A CA 1.906 53.856 52.037 -0.146 0.000 0.614 115 A CB -0.414 18.490 19.000 -0.160 0.000 0.826 115 A HN 0.478 nan 8.150 nan 0.000 0.442 116 S N -2.739 112.886 115.700 -0.124 0.000 2.492 116 S HA 0.393 4.867 4.470 0.007 0.000 0.218 116 S C 1.504 176.066 174.600 -0.063 0.000 1.016 116 S CA 1.160 59.309 58.200 -0.084 0.000 0.916 116 S CB -0.031 63.122 63.200 -0.078 0.000 0.791 116 S HN 1.933 nan 8.310 nan 0.000 0.513 117 G N 1.465 110.227 108.800 -0.063 0.000 2.155 117 G HA2 -0.274 3.690 3.960 0.007 0.000 0.257 117 G HA3 -0.274 3.690 3.960 0.007 0.000 0.257 117 G C -0.042 174.855 174.900 -0.004 0.000 0.983 117 G CA 0.521 45.603 45.100 -0.030 0.000 0.676 117 G HN 0.598 nan 8.290 nan 0.000 0.528 118 K N -0.808 119.593 120.400 0.001 0.000 2.098 118 K HA 0.561 4.885 4.320 0.007 0.000 0.257 118 K C 0.312 176.988 176.600 0.127 0.000 0.999 118 K CA -0.572 55.740 56.287 0.041 0.000 0.924 118 K CB 1.163 33.682 32.500 0.031 0.000 1.028 118 K HN 0.138 nan 8.250 nan 0.000 0.466 119 c N 2.173 120.869 118.600 0.160 0.000 2.401 119 c HA 0.245 4.819 4.570 0.007 0.000 0.365 119 c C 0.073 174.332 174.090 0.282 0.000 1.250 119 c CA -0.810 55.647 56.329 0.212 0.000 2.131 119 c CB -0.077 42.537 42.510 0.173 0.000 2.445 119 c HN 0.644 nan 8.230 nan 0.000 0.550 120 L N 3.813 125.206 121.223 0.284 0.000 2.499 120 L HA 0.261 4.606 4.340 0.007 0.000 0.273 120 L C -0.113 176.960 176.870 0.339 0.000 1.195 120 L CA 1.255 56.205 54.840 0.183 0.000 0.882 120 L CB 0.169 42.101 42.059 -0.211 0.000 1.133 120 L HN 0.817 nan 8.230 nan 0.000 0.483 121 D N 3.589 124.167 120.400 0.297 0.000 2.753 121 D HA 0.505 5.150 4.640 0.007 0.000 0.224 121 D C -1.277 175.160 176.300 0.228 0.000 1.213 121 D CA -0.437 53.736 54.000 0.289 0.000 0.833 121 D CB 1.212 42.157 40.800 0.241 0.000 1.607 121 D HN 0.422 nan 8.370 nan 0.000 0.463 122 I N 2.255 122.932 120.570 0.178 0.000 2.404 122 I HA 0.271 4.445 4.170 0.007 0.000 0.293 122 I C 0.252 176.383 176.117 0.023 0.000 0.992 122 I CA -0.971 60.395 61.300 0.109 0.000 1.149 122 I CB 1.721 39.786 38.000 0.109 0.000 1.315 122 I HN 0.433 nan 8.210 nan 0.000 0.446 123 E N 5.246 125.447 120.200 0.003 0.000 2.502 123 E HA 0.369 4.724 4.350 0.007 0.000 0.261 123 E C 0.694 177.265 176.600 -0.048 0.000 0.974 123 E CA 0.133 56.508 56.400 -0.043 0.000 0.936 123 E CB 0.325 30.011 29.700 -0.025 0.000 0.926 123 E HN 0.898 nan 8.360 nan 0.000 0.459 124 G N 2.796 111.546 108.800 -0.083 0.000 2.525 124 G HA2 -0.337 3.628 3.960 0.007 0.000 0.248 124 G HA3 -0.337 3.628 3.960 0.007 0.000 0.248 124 G C 0.489 175.355 174.900 -0.056 0.000 1.238 124 G CA 0.497 45.557 45.100 -0.065 0.000 0.926 124 G HN 1.344 nan 8.290 nan 0.000 0.574 125 S N -0.910 114.766 115.700 -0.039 0.000 2.787 125 S HA 0.270 4.745 4.470 0.007 0.000 0.255 125 S C 1.081 175.660 174.600 -0.036 0.000 1.051 125 S CA 1.088 59.269 58.200 -0.030 0.000 1.124 125 S CB 0.649 63.834 63.200 -0.025 0.000 1.104 125 S HN 1.115 nan 8.310 nan 0.000 0.623 126 D N 1.585 121.963 120.400 -0.037 0.000 2.349 126 D HA 0.303 4.947 4.640 0.007 0.000 0.224 126 D C 1.478 177.748 176.300 -0.050 0.000 1.029 126 D CA 0.744 54.717 54.000 -0.046 0.000 0.879 126 D CB -0.667 40.110 40.800 -0.039 0.000 0.906 126 D HN 0.652 nan 8.370 nan 0.000 0.528 127 G N 0.080 108.857 108.800 -0.037 0.000 2.143 127 G HA2 -0.224 3.741 3.960 0.007 0.000 0.248 127 G HA3 -0.224 3.741 3.960 0.007 0.000 0.248 127 G C 0.273 175.169 174.900 -0.006 0.000 0.991 127 G CA 0.594 45.675 45.100 -0.033 0.000 0.689 127 G HN 0.884 nan 8.290 nan 0.000 0.522 128 T N -2.545 112.008 114.554 -0.001 0.000 2.861 128 T HA 0.961 5.316 4.350 0.007 0.000 0.287 128 T C 0.437 175.150 174.700 0.022 0.000 1.003 128 T CA 0.384 62.492 62.100 0.013 0.000 0.977 128 T CB 2.781 71.647 68.868 -0.002 0.000 0.996 128 T HN 2.272 nan 8.240 nan 0.000 0.448 129 G N 1.960 110.784 108.800 0.039 0.000 2.316 129 G HA2 0.176 4.141 3.960 0.007 0.000 0.349 129 G HA3 0.176 4.141 3.960 0.007 0.000 0.349 129 G C -1.652 173.272 174.900 0.040 0.000 1.274 129 G CA -0.904 44.217 45.100 0.036 0.000 1.018 129 G HN 0.846 nan 8.290 nan 0.000 0.486 130 D N 0.109 120.524 120.400 0.026 0.000 2.472 130 D HA 0.398 5.042 4.640 0.007 0.000 0.237 130 D C 0.516 176.832 176.300 0.027 0.000 1.141 130 D CA 0.677 54.687 54.000 0.017 0.000 0.875 130 D CB 0.847 41.653 40.800 0.010 0.000 1.192 130 D HN 0.488 nan 8.370 nan 0.000 0.450 131 I N 1.212 121.789 120.570 0.012 0.000 2.377 131 I HA 0.515 4.689 4.170 0.007 0.000 0.293 131 I C 1.023 177.149 176.117 0.015 0.000 0.987 131 I CA -0.212 61.101 61.300 0.022 0.000 1.185 131 I CB 1.811 39.801 38.000 -0.017 0.000 1.341 131 I HN 0.368 nan 8.210 nan 0.000 0.455 132 G N 4.883 113.722 108.800 0.065 0.000 3.085 132 G HA2 0.711 4.676 3.960 0.007 0.000 0.264 132 G HA3 0.711 4.676 3.960 0.007 0.000 0.264 132 G C -1.097 173.904 174.900 0.169 0.000 1.206 132 G CA -0.403 44.757 45.100 0.099 0.000 0.809 132 G HN 0.488 nan 8.290 nan 0.000 0.592 133 V N -2.509 117.529 119.914 0.206 0.000 2.769 133 V HA 0.896 5.021 4.120 0.007 0.000 0.312 133 V C -1.101 175.158 176.094 0.275 0.000 1.061 133 V CA -1.020 61.430 62.300 0.250 0.000 0.931 133 V CB 1.386 33.355 31.823 0.242 0.000 1.010 133 V HN 0.992 nan 8.190 nan 0.000 0.433 134 Y N 0.409 120.773 120.300 0.107 0.000 2.624 134 Y HA 0.481 5.036 4.550 0.007 0.000 0.334 134 Y C -0.382 175.563 175.900 0.074 0.000 1.155 134 Y CA -0.784 57.364 58.100 0.080 0.000 1.046 134 Y CB 1.871 40.379 38.460 0.080 0.000 1.316 134 Y HN 0.863 nan 8.280 nan 0.000 0.457 135 D N 2.090 122.163 120.400 -0.546 0.000 2.525 135 D HA 0.008 4.652 4.640 0.007 0.000 0.235 135 D C -0.389 175.931 176.300 0.034 0.000 1.137 135 D CA 0.702 54.546 54.000 -0.260 0.000 0.868 135 D CB 0.468 41.043 40.800 -0.373 0.000 1.180 135 D HN 0.516 nan 8.370 nan 0.000 0.465 136 c N 2.708 121.340 118.600 0.053 0.000 2.627 136 c HA 0.089 4.664 4.570 0.007 0.000 0.404 136 c C 1.157 175.310 174.090 0.106 0.000 1.340 136 c CA -0.316 56.070 56.329 0.096 0.000 1.758 136 c CB -1.001 41.544 42.510 0.058 0.000 2.501 136 c HN 0.500 nan 8.230 nan 0.000 0.588 137 Q N 1.054 120.943 119.800 0.148 0.000 2.110 137 Q HA 0.231 4.576 4.340 0.007 0.000 0.232 137 Q C 0.394 176.479 176.000 0.141 0.000 0.810 137 Q CA -0.226 55.661 55.803 0.141 0.000 1.083 137 Q CB -0.267 28.576 28.738 0.174 0.000 1.193 137 Q HN 0.673 nan 8.270 nan 0.000 0.471 138 N N -0.798 118.001 118.700 0.164 0.000 2.936 138 N HA -0.180 4.564 4.740 0.007 0.000 0.236 138 N C -0.720 174.951 175.510 0.268 0.000 0.930 138 N CA 0.997 54.184 53.050 0.229 0.000 0.966 138 N CB -1.746 36.837 38.487 0.160 0.000 1.090 138 N HN 0.396 nan 8.380 nan 0.000 0.592 139 L N 0.939 122.289 121.223 0.212 0.000 2.464 139 L HA 0.134 4.479 4.340 0.007 0.000 0.264 139 L C 1.489 178.512 176.870 0.255 0.000 1.199 139 L CA -0.371 54.573 54.840 0.173 0.000 0.818 139 L CB 0.321 42.444 42.059 0.107 0.000 1.102 139 L HN -0.125 nan 8.230 nan 0.000 0.473 140 D N 0.632 121.136 120.400 0.174 0.000 2.182 140 D HA -0.192 4.453 4.640 0.007 0.000 0.201 140 D C 1.469 177.901 176.300 0.219 0.000 0.986 140 D CA 1.402 55.547 54.000 0.243 0.000 0.847 140 D CB -0.089 40.758 40.800 0.079 0.000 0.942 140 D HN 0.642 nan 8.370 nan 0.000 0.467 141 D N 0.128 120.575 120.400 0.078 0.000 2.371 141 D HA -0.141 4.503 4.640 0.007 0.000 0.221 141 D C 0.946 177.188 176.300 -0.097 0.000 0.986 141 D CA 0.403 54.382 54.000 -0.035 0.000 0.899 141 D CB -0.296 40.490 40.800 -0.023 0.000 0.902 141 D HN 0.275 nan 8.370 nan 0.000 0.530 142 Q N -0.735 119.085 119.800 0.035 0.000 2.220 142 Q HA 0.112 4.456 4.340 0.007 0.000 0.205 142 Q C -0.714 175.212 176.000 -0.124 0.000 0.865 142 Q CA -0.196 55.626 55.803 0.032 0.000 0.960 142 Q CB 0.399 29.201 28.738 0.107 0.000 1.097 142 Q HN 0.304 nan 8.270 nan 0.000 0.493 143 Y N -0.361 119.799 120.300 -0.234 0.000 2.360 143 Y HA 0.435 4.990 4.550 0.007 0.000 0.337 143 Y C -0.462 175.210 175.900 -0.380 0.000 1.039 143 Y CA -0.836 57.184 58.100 -0.134 0.000 1.109 143 Y CB 0.989 39.393 38.460 -0.093 0.000 1.201 143 Y HN -0.101 nan 8.280 nan 0.000 0.458 144 F N 2.571 122.694 119.950 0.289 0.000 2.578 144 F HA 0.485 5.016 4.527 0.007 0.000 0.311 144 F C -0.937 175.050 175.800 0.312 0.000 1.094 144 F CA -1.445 56.702 58.000 0.244 0.000 0.923 144 F CB 1.548 40.600 39.000 0.087 0.000 1.230 144 F HN 0.396 nan 8.300 nan 0.000 0.450 145 Y N -0.527 119.975 120.300 0.336 0.000 2.536 145 Y HA 0.834 5.388 4.550 0.007 0.000 0.347 145 Y C -1.401 174.607 175.900 0.180 0.000 1.000 145 Y CA -1.770 56.476 58.100 0.244 0.000 1.051 145 Y CB 0.973 39.600 38.460 0.277 0.000 1.259 145 Y HN 0.282 nan 8.280 nan 0.000 0.468 146 V N 4.108 124.123 119.914 0.169 0.000 2.427 146 V HA 0.248 4.372 4.120 0.007 0.000 0.268 146 V C 0.403 176.572 176.094 0.126 0.000 1.046 146 V CA -0.516 61.813 62.300 0.049 0.000 0.970 146 V CB 0.568 32.412 31.823 0.034 0.000 1.001 146 V HN 0.823 nan 8.190 nan 0.000 0.476 147 R N 3.661 124.176 120.500 0.025 0.000 2.421 147 R HA 0.181 4.525 4.340 0.007 0.000 0.305 147 R C 0.298 176.648 176.300 0.083 0.000 1.039 147 R CA 0.172 56.360 56.100 0.147 0.000 1.003 147 R CB 0.437 30.766 30.300 0.049 0.000 0.959 147 R HN 0.749 nan 8.270 nan 0.000 0.427 148 S N 3.002 118.760 115.700 0.097 0.000 2.525 148 S HA 0.233 4.708 4.470 0.007 0.000 0.278 148 S C 0.798 175.388 174.600 -0.018 0.000 1.234 148 S CA -0.690 57.515 58.200 0.008 0.000 1.058 148 S CB 1.079 64.276 63.200 -0.004 0.000 0.983 148 S HN 0.754 nan 8.310 nan 0.000 0.495 149 R N 2.887 123.337 120.500 -0.085 0.000 2.310 149 R HA 0.218 4.563 4.340 0.007 0.000 0.202 149 R C 1.323 177.621 176.300 -0.003 0.000 0.933 149 R CA 0.484 56.518 56.100 -0.110 0.000 1.054 149 R CB -0.395 29.649 30.300 -0.426 0.000 0.985 149 R HN 0.953 nan 8.270 nan 0.000 0.489 150 G N 1.862 110.662 108.800 -0.000 0.000 2.796 150 G HA2 -0.238 3.726 3.960 0.007 0.000 0.226 150 G HA3 -0.238 3.726 3.960 0.007 0.000 0.226 150 G C -2.543 172.398 174.900 0.068 0.000 1.381 150 G CA -1.160 43.951 45.100 0.019 0.000 0.867 150 G HN 0.019 nan 8.290 nan 0.000 0.552 151 P HA 0.206 nan 4.420 nan 0.000 0.265 151 P C 0.072 177.394 177.300 0.036 0.000 1.187 151 P CA 0.250 63.355 63.100 0.008 0.000 0.766 151 P CB 0.516 32.178 31.700 -0.063 0.000 0.820 152 E N 2.774 122.974 120.200 -0.000 0.000 2.265 152 E HA 0.020 4.374 4.350 0.007 0.000 0.272 152 E C 0.423 176.809 176.600 -0.357 0.000 1.067 152 E CA -0.091 56.144 56.400 -0.275 0.000 0.900 152 E CB 0.070 29.617 29.700 -0.255 0.000 1.017 152 E HN 0.380 nan 8.360 nan 0.000 0.431 153 L N 4.512 125.448 121.223 -0.478 0.000 2.145 153 L HA 0.151 4.496 4.340 0.007 0.000 0.201 153 L C 0.245 176.450 176.870 -1.108 0.000 1.075 153 L CA 0.642 55.095 54.840 -0.645 0.000 0.773 153 L CB 0.065 41.846 42.059 -0.463 0.000 0.936 153 L HN 0.480 nan 8.230 nan 0.000 0.451 154 F N -2.339 117.267 119.950 -0.573 0.000 2.685 154 F HA 0.510 5.040 4.527 0.006 0.000 0.315 154 F C -0.816 174.234 175.800 -1.249 0.000 1.126 154 F CA -1.133 56.207 58.000 -1.100 0.000 0.950 154 F CB 1.820 39.922 39.000 -1.498 0.000 1.360 154 F HN -0.137 nan 8.300 nan 0.000 0.469 155 Y N -1.142 118.356 120.300 -1.337 0.000 2.741 155 Y HA 0.836 5.392 4.550 0.011 0.000 0.339 155 Y C -0.333 175.072 175.900 -0.824 0.000 1.226 155 Y CA -1.361 56.112 58.100 -1.045 0.000 1.072 155 Y CB 1.123 39.254 38.460 -0.548 0.000 1.331 155 Y HN 1.236 nan 8.280 nan 0.000 0.453 156 G N 0.926 109.245 108.800 -0.801 0.000 2.318 156 G HA2 0.119 4.084 3.960 0.007 0.000 0.367 156 G HA3 0.119 4.084 3.960 0.007 0.000 0.367 156 G C -1.524 173.138 174.900 -0.398 0.000 1.260 156 G CA -0.936 43.467 45.100 -1.161 0.000 1.055 156 G HN 0.808 nan 8.290 nan 0.000 0.484 157 R N -0.969 119.487 120.500 -0.074 0.000 2.560 157 R HA 0.611 4.955 4.340 0.007 0.000 0.270 157 R C -0.208 176.109 176.300 0.029 0.000 1.074 157 R CA -0.377 55.796 56.100 0.122 0.000 1.140 157 R CB 0.583 30.993 30.300 0.183 0.000 1.073 157 R HN 0.368 nan 8.270 nan 0.000 0.527 158 L N 2.330 123.500 121.223 -0.089 0.000 2.301 158 L HA 0.401 4.746 4.340 0.007 0.000 0.278 158 L C 0.028 176.902 176.870 0.008 0.000 1.022 158 L CA -0.314 54.337 54.840 -0.316 0.000 0.854 158 L CB 1.151 42.733 42.059 -0.795 0.000 1.226 158 L HN 0.377 nan 8.230 nan 0.000 0.429 159 R N 3.269 123.809 120.500 0.067 0.000 2.294 159 R HA 0.232 4.576 4.340 0.007 0.000 0.319 159 R C -0.108 176.294 176.300 0.169 0.000 0.984 159 R CA -0.533 55.649 56.100 0.138 0.000 0.861 159 R CB 0.947 31.308 30.300 0.103 0.000 1.104 159 R HN 0.554 nan 8.270 nan 0.000 0.451 160 N N 2.579 121.311 118.700 0.054 0.000 2.492 160 N HA -0.100 4.645 4.740 0.007 0.000 0.262 160 N C 0.538 175.951 175.510 -0.163 0.000 1.202 160 N CA 0.367 53.245 53.050 -0.286 0.000 0.926 160 N CB 1.253 39.560 38.487 -0.301 0.000 1.078 160 N HN 0.743 nan 8.380 nan 0.000 0.454 161 E N 2.904 122.931 120.200 -0.289 0.000 2.106 161 E HA -0.217 4.137 4.350 0.007 0.000 0.192 161 E C 1.266 177.652 176.600 -0.357 0.000 0.984 161 E CA 1.079 57.176 56.400 -0.505 0.000 0.806 161 E CB 0.184 29.481 29.700 -0.672 0.000 0.750 161 E HN 0.480 nan 8.360 nan 0.000 0.458 162 K N 0.537 120.769 120.400 -0.280 0.000 2.001 162 K HA -0.074 4.250 4.320 0.007 0.000 0.208 162 K C 2.029 178.540 176.600 -0.148 0.000 1.048 162 K CA 2.090 58.258 56.287 -0.199 0.000 0.932 162 K CB -0.235 32.160 32.500 -0.174 0.000 0.715 162 K HN 0.142 nan 8.250 nan 0.000 0.437 163 S N -0.929 114.692 115.700 -0.131 0.000 2.502 163 S HA 0.117 4.591 4.470 0.007 0.000 0.215 163 S C -0.116 174.449 174.600 -0.058 0.000 1.009 163 S CA 0.281 58.430 58.200 -0.085 0.000 0.908 163 S CB 0.033 63.191 63.200 -0.070 0.000 0.801 163 S HN 0.347 nan 8.310 nan 0.000 0.505 164 D N 0.789 121.160 120.400 -0.048 0.000 3.059 164 D HA -0.124 4.520 4.640 0.007 0.000 0.220 164 D C -0.196 176.113 176.300 0.015 0.000 1.169 164 D CA 0.730 54.730 54.000 0.001 0.000 0.902 164 D CB -1.804 38.996 40.800 0.001 0.000 1.116 164 D HN 0.452 nan 8.370 nan 0.000 0.417 165 L N -0.273 120.955 121.223 0.008 0.000 2.454 165 L HA 0.443 4.788 4.340 0.007 0.000 0.256 165 L C 0.888 177.810 176.870 0.086 0.000 1.136 165 L CA -0.530 54.329 54.840 0.032 0.000 0.804 165 L CB 1.322 43.392 42.059 0.018 0.000 1.181 165 L HN 0.017 nan 8.230 nan 0.000 0.469 166 c N 0.988 119.659 118.600 0.118 0.000 2.454 166 c HA 0.446 5.021 4.570 0.007 0.000 0.336 166 c C 0.345 174.524 174.090 0.149 0.000 1.189 166 c CA -0.954 55.462 56.329 0.144 0.000 1.877 166 c CB 1.402 44.005 42.510 0.155 0.000 2.348 166 c HN 0.528 nan 8.230 nan 0.000 0.508 167 L N 3.009 124.286 121.223 0.091 0.000 2.525 167 L HA 0.160 4.504 4.340 0.007 0.000 0.278 167 L C 0.086 177.063 176.870 0.179 0.000 1.218 167 L CA 1.219 56.081 54.840 0.037 0.000 0.878 167 L CB 0.058 41.973 42.059 -0.241 0.000 1.127 167 L HN 0.679 nan 8.230 nan 0.000 0.492 168 D N 1.531 122.019 120.400 0.147 0.000 2.602 168 D HA 0.455 5.099 4.640 0.007 0.000 0.236 168 D C -1.324 175.017 176.300 0.069 0.000 1.209 168 D CA -0.273 53.800 54.000 0.122 0.000 0.831 168 D CB 2.720 43.581 40.800 0.103 0.000 1.478 168 D HN 0.051 nan 8.370 nan 0.000 0.438 169 V N 1.786 121.709 119.914 0.016 0.000 2.483 169 V HA 0.283 4.408 4.120 0.007 0.000 0.295 169 V C 0.272 176.325 176.094 -0.068 0.000 1.035 169 V CA -0.929 61.360 62.300 -0.019 0.000 0.896 169 V CB 1.423 33.224 31.823 -0.037 0.000 0.986 169 V HN 0.564 nan 8.190 nan 0.000 0.447 170 E N 3.537 123.700 120.200 -0.061 0.000 2.502 170 E HA 0.379 4.733 4.350 0.007 0.000 0.261 170 E C 0.676 177.226 176.600 -0.084 0.000 0.974 170 E CA 0.456 56.811 56.400 -0.074 0.000 0.936 170 E CB 0.176 29.853 29.700 -0.039 0.000 0.926 170 E HN 1.303 nan 8.360 nan 0.000 0.459 171 G N 3.013 111.751 108.800 -0.102 0.000 2.553 171 G HA2 -0.316 3.648 3.960 0.007 0.000 0.242 171 G HA3 -0.316 3.648 3.960 0.007 0.000 0.242 171 G C 0.432 175.272 174.900 -0.099 0.000 1.277 171 G CA 0.204 45.251 45.100 -0.089 0.000 0.910 171 G HN 1.143 nan 8.290 nan 0.000 0.576 172 S N -0.640 115.014 115.700 -0.076 0.000 2.687 172 S HA 0.248 4.722 4.470 0.007 0.000 0.247 172 S C 1.173 175.734 174.600 -0.064 0.000 1.050 172 S CA 1.087 59.245 58.200 -0.070 0.000 1.063 172 S CB 0.644 63.810 63.200 -0.056 0.000 1.039 172 S HN 1.134 nan 8.310 nan 0.000 0.580 173 D N 2.041 122.404 120.400 -0.062 0.000 2.349 173 D HA 0.205 4.850 4.640 0.007 0.000 0.224 173 D C 1.381 177.639 176.300 -0.070 0.000 1.029 173 D CA 0.705 54.670 54.000 -0.059 0.000 0.879 173 D CB -0.695 40.077 40.800 -0.048 0.000 0.906 173 D HN 0.560 nan 8.370 nan 0.000 0.528 174 G N 0.223 108.974 108.800 -0.083 0.000 2.143 174 G HA2 -0.291 3.674 3.960 0.007 0.000 0.248 174 G HA3 -0.291 3.674 3.960 0.007 0.000 0.248 174 G C -0.051 174.784 174.900 -0.108 0.000 0.991 174 G CA 0.264 45.306 45.100 -0.097 0.000 0.689 174 G HN 0.494 nan 8.290 nan 0.000 0.522 175 K N -0.427 119.899 120.400 -0.123 0.000 2.378 175 K HA 0.684 5.008 4.320 0.007 0.000 0.252 175 K C 0.616 177.075 176.600 -0.236 0.000 0.931 175 K CA -0.164 56.006 56.287 -0.195 0.000 0.794 175 K CB 2.231 34.650 32.500 -0.136 0.000 1.181 175 K HN 1.320 nan 8.250 nan 0.000 0.425 176 G N 2.089 110.610 108.800 -0.465 0.000 2.416 176 G HA2 -0.237 3.728 3.960 0.007 0.000 0.203 176 G HA3 -0.237 3.728 3.960 0.007 0.000 0.203 176 G C -1.036 173.750 174.900 -0.189 0.000 1.227 176 G CA -0.790 44.104 45.100 -0.343 0.000 1.041 176 G HN 0.637 nan 8.290 nan 0.000 0.546 177 N N -0.538 118.162 118.700 -0.000 0.000 2.454 177 N HA 0.398 5.143 4.740 0.007 0.000 0.254 177 N C 0.079 175.600 175.510 0.017 0.000 1.228 177 N CA 0.371 53.455 53.050 0.056 0.000 0.900 177 N CB 1.103 39.631 38.487 0.069 0.000 1.089 177 N HN 0.759 nan 8.380 nan 0.000 0.449 178 V N 4.721 124.655 119.914 0.034 0.000 2.435 178 V HA 0.537 4.662 4.120 0.007 0.000 0.290 178 V C 0.277 176.383 176.094 0.021 0.000 1.030 178 V CA -0.605 61.705 62.300 0.017 0.000 0.881 178 V CB 0.627 32.442 31.823 -0.013 0.000 0.983 178 V HN 0.660 nan 8.190 nan 0.000 0.445 179 L N 2.205 123.446 121.223 0.031 0.000 2.510 179 L HA 0.771 5.115 4.340 0.007 0.000 0.252 179 L C -1.157 175.763 176.870 0.083 0.000 1.091 179 L CA -1.115 53.755 54.840 0.051 0.000 0.888 179 L CB 2.279 44.372 42.059 0.057 0.000 1.507 179 L HN 0.328 nan 8.230 nan 0.000 0.407 180 M N 1.246 120.907 119.600 0.102 0.000 2.233 180 M HA 0.498 4.982 4.480 0.007 0.000 0.355 180 M C -1.011 175.415 176.300 0.210 0.000 1.191 180 M CA 0.023 55.402 55.300 0.132 0.000 1.101 180 M CB 0.773 33.428 32.600 0.091 0.000 1.592 180 M HN 0.659 nan 8.290 nan 0.000 0.461 181 Y N -0.287 120.038 120.300 0.042 0.000 2.638 181 Y HA 0.318 4.873 4.550 0.008 0.000 0.335 181 Y C 0.033 175.959 175.900 0.043 0.000 1.155 181 Y CA -0.805 57.318 58.100 0.038 0.000 1.046 181 Y CB 1.646 40.130 38.460 0.039 0.000 1.303 181 Y HN 0.718 nan 8.280 nan 0.000 0.460 182 S N 2.000 117.449 115.700 -0.417 0.000 2.563 182 S HA 0.040 4.514 4.470 0.007 0.000 0.294 182 S C -0.377 174.254 174.600 0.053 0.000 1.279 182 S CA -0.295 57.780 58.200 -0.209 0.000 1.069 182 S CB -0.594 62.393 63.200 -0.355 0.000 0.828 182 S HN 0.658 nan 8.310 nan 0.000 0.497 183 c N 6.306 124.947 118.600 0.068 0.000 2.651 183 c HA 0.394 4.968 4.570 0.007 0.000 0.410 183 c C 0.660 174.826 174.090 0.127 0.000 1.372 183 c CA -0.488 55.914 56.329 0.122 0.000 1.707 183 c CB -1.353 41.221 42.510 0.107 0.000 2.501 183 c HN 0.790 nan 8.230 nan 0.000 0.598 184 E N 1.122 121.420 120.200 0.164 0.000 2.445 184 E HA 0.199 4.554 4.350 0.007 0.000 0.273 184 E C -0.741 175.951 176.600 0.153 0.000 0.961 184 E CA -0.641 55.849 56.400 0.150 0.000 0.807 184 E CB 0.744 30.547 29.700 0.171 0.000 1.362 184 E HN 0.502 nan 8.360 nan 0.000 0.453 185 D N 0.982 121.458 120.400 0.127 0.000 3.038 185 D HA 0.080 4.724 4.640 0.007 0.000 0.243 185 D C -0.908 175.447 176.300 0.091 0.000 1.245 185 D CA -0.059 54.012 54.000 0.119 0.000 0.871 185 D CB -0.506 40.351 40.800 0.095 0.000 1.089 185 D HN 0.127 nan 8.370 nan 0.000 0.464 186 N N 1.101 119.862 118.700 0.102 0.000 2.456 186 N HA 0.068 4.813 4.740 0.007 0.000 0.288 186 N C 1.251 176.796 175.510 0.058 0.000 1.059 186 N CA -0.640 52.447 53.050 0.061 0.000 0.946 186 N CB 1.831 40.349 38.487 0.053 0.000 1.150 186 N HN 0.051 nan 8.380 nan 0.000 0.479 187 L N 1.290 122.517 121.223 0.006 0.000 2.131 187 L HA -0.143 4.201 4.340 0.007 0.000 0.210 187 L C 1.699 178.554 176.870 -0.025 0.000 1.092 187 L CA 1.641 56.470 54.840 -0.018 0.000 0.759 187 L CB -0.714 41.303 42.059 -0.070 0.000 0.903 187 L HN 0.646 nan 8.230 nan 0.000 0.435 188 D N -1.214 119.154 120.400 -0.054 0.000 2.378 188 D HA -0.196 4.449 4.640 0.007 0.000 0.227 188 D C 1.551 177.749 176.300 -0.169 0.000 1.012 188 D CA 0.492 54.416 54.000 -0.126 0.000 0.905 188 D CB -0.095 40.645 40.800 -0.099 0.000 0.895 188 D HN 0.406 nan 8.370 nan 0.000 0.532 189 Q N -1.051 118.732 119.800 -0.028 0.000 2.360 189 Q HA 0.044 4.388 4.340 0.007 0.000 0.202 189 Q C 0.055 176.101 176.000 0.076 0.000 0.915 189 Q CA -0.186 55.660 55.803 0.072 0.000 0.943 189 Q CB 0.388 29.236 28.738 0.182 0.000 1.064 189 Q HN 0.382 nan 8.270 nan 0.000 0.511 190 W N 0.560 121.718 121.300 -0.237 0.000 2.351 190 W HA 0.346 5.011 4.660 0.009 0.000 0.311 190 W C -1.513 174.803 176.519 -0.339 0.000 1.168 190 W CA -0.265 57.025 57.345 -0.092 0.000 1.200 190 W CB 0.531 29.974 29.460 -0.030 0.000 1.221 190 W HN -0.107 nan 8.180 nan 0.000 0.519 191 F N 3.806 123.746 119.950 -0.017 0.000 2.577 191 F HA 0.543 5.074 4.527 0.007 0.000 0.318 191 F C 0.040 175.862 175.800 0.037 0.000 1.065 191 F CA -1.125 56.932 58.000 0.095 0.000 0.929 191 F CB 1.796 40.846 39.000 0.083 0.000 1.237 191 F HN 0.109 nan 8.300 nan 0.000 0.468 192 R N 0.990 121.664 120.500 0.290 0.000 2.561 192 R HA 0.428 4.772 4.340 0.007 0.000 0.297 192 R C -1.963 174.344 176.300 0.011 0.000 0.969 192 R CA -0.959 55.161 56.100 0.034 0.000 0.879 192 R CB 2.181 32.505 30.300 0.039 0.000 1.178 192 R HN 0.573 nan 8.270 nan 0.000 0.445 193 Y N 3.120 123.188 120.300 -0.386 0.000 2.341 193 Y HA 0.429 4.983 4.550 0.006 0.000 0.338 193 Y C -1.528 174.159 175.900 -0.354 0.000 0.965 193 Y CA -1.486 56.534 58.100 -0.134 0.000 1.108 193 Y CB 0.855 39.408 38.460 0.156 0.000 1.180 193 Y HN 0.507 nan 8.280 nan 0.000 0.458 194 Y N 2.872 123.144 120.300 -0.047 0.000 2.587 194 Y HA 0.277 4.832 4.550 0.009 0.000 0.337 194 Y C 1.363 177.108 175.900 -0.258 0.000 1.065 194 Y CA -0.862 57.150 58.100 -0.145 0.000 1.126 194 Y CB 1.362 39.825 38.460 0.004 0.000 1.279 194 Y HN 0.627 nan 8.280 nan 0.000 0.489 195 E N 1.459 121.649 120.200 -0.016 0.000 2.209 195 E HA -0.229 4.125 4.350 0.007 0.000 0.196 195 E C 1.357 177.979 176.600 0.035 0.000 0.993 195 E CA 1.944 58.320 56.400 -0.040 0.000 0.819 195 E CB -0.182 29.505 29.700 -0.022 0.000 0.745 195 E HN 0.702 nan 8.360 nan 0.000 0.477 196 N N -0.490 118.267 118.700 0.095 0.000 2.550 196 N HA -0.012 4.733 4.740 0.007 0.000 0.186 196 N C 1.345 176.952 175.510 0.162 0.000 1.110 196 N CA 1.243 54.355 53.050 0.104 0.000 0.912 196 N CB 0.001 38.539 38.487 0.086 0.000 0.968 196 N HN 0.273 nan 8.380 nan 0.000 0.448 197 G N -0.667 108.274 108.800 0.236 0.000 2.234 197 G HA2 -0.271 3.693 3.960 0.007 0.000 0.235 197 G HA3 -0.271 3.693 3.960 0.007 0.000 0.235 197 G C -0.359 174.884 174.900 0.572 0.000 0.997 197 G CA 0.054 45.393 45.100 0.398 0.000 0.623 197 G HN 0.491 nan 8.290 nan 0.000 0.514 198 E N 0.217 120.700 120.200 0.472 0.000 2.392 198 E HA 0.454 4.808 4.350 0.007 0.000 0.264 198 E C 0.088 177.073 176.600 0.643 0.000 1.024 198 E CA 0.135 56.838 56.400 0.505 0.000 0.903 198 E CB 0.929 30.842 29.700 0.355 0.000 0.963 198 E HN 0.391 nan 8.360 nan 0.000 0.432 199 I N 3.502 124.375 120.570 0.504 0.000 2.390 199 I HA 0.175 4.349 4.170 0.007 0.000 0.283 199 I C -0.784 175.560 176.117 0.379 0.000 1.016 199 I CA -0.720 60.792 61.300 0.354 0.000 1.151 199 I CB 1.337 39.276 38.000 -0.102 0.000 1.293 199 I HN 0.160 nan 8.210 nan 0.000 0.458 200 V N 6.225 126.413 119.914 0.457 0.000 2.398 200 V HA 0.247 4.371 4.120 0.007 0.000 0.286 200 V C 0.384 176.671 176.094 0.322 0.000 1.026 200 V CA -0.791 61.735 62.300 0.377 0.000 0.868 200 V CB 1.608 33.658 31.823 0.379 0.000 0.982 200 V HN 0.691 nan 8.190 nan 0.000 0.443 201 N N 3.218 122.028 118.700 0.183 0.000 2.497 201 N HA 0.159 4.904 4.740 0.007 0.000 0.268 201 N C 1.059 176.529 175.510 -0.066 0.000 1.171 201 N CA 0.422 53.381 53.050 -0.151 0.000 0.948 201 N CB 1.995 40.379 38.487 -0.172 0.000 1.069 201 N HN 0.783 nan 8.380 nan 0.000 0.460 202 A N 4.202 126.975 122.820 -0.079 0.000 1.969 202 A HA -0.150 4.174 4.320 0.007 0.000 0.218 202 A C 2.052 179.604 177.584 -0.053 0.000 1.169 202 A CA 1.282 53.323 52.037 0.006 0.000 0.635 202 A CB -0.196 18.839 19.000 0.059 0.000 0.810 202 A HN 0.745 nan 8.150 nan 0.000 0.445 203 K N 0.773 121.120 120.400 -0.089 0.000 2.031 203 K HA -0.072 4.253 4.320 0.007 0.000 0.205 203 K C 2.062 178.625 176.600 -0.063 0.000 1.049 203 K CA 2.132 58.370 56.287 -0.081 0.000 0.939 203 K CB -0.294 32.152 32.500 -0.091 0.000 0.717 203 K HN 0.521 nan 8.250 nan 0.000 0.438 204 S N -1.912 113.754 115.700 -0.057 0.000 2.502 204 S HA 0.216 4.690 4.470 0.007 0.000 0.215 204 S C 1.413 176.007 174.600 -0.011 0.000 1.009 204 S CA 0.230 58.408 58.200 -0.037 0.000 0.908 204 S CB 0.119 63.291 63.200 -0.046 0.000 0.801 204 S HN 0.478 nan 8.310 nan 0.000 0.505 205 G N 1.552 110.354 108.800 0.003 0.000 2.203 205 G HA2 -0.283 3.681 3.960 0.007 0.000 0.263 205 G HA3 -0.283 3.681 3.960 0.007 0.000 0.263 205 G C -0.024 174.909 174.900 0.057 0.000 1.012 205 G CA 0.952 46.073 45.100 0.035 0.000 0.749 205 G HN 0.526 nan 8.290 nan 0.000 0.512 206 M N -1.154 118.479 119.600 0.055 0.000 2.649 206 M HA 0.552 5.036 4.480 0.007 0.000 0.294 206 M C 0.396 176.774 176.300 0.130 0.000 1.206 206 M CA -0.645 54.702 55.300 0.079 0.000 0.928 206 M CB 1.768 34.392 32.600 0.042 0.000 1.571 206 M HN 0.147 nan 8.290 nan 0.000 0.501 207 c N 1.428 120.126 118.600 0.163 0.000 2.391 207 c HA 0.494 5.068 4.570 0.007 0.000 0.339 207 c C -0.134 174.096 174.090 0.233 0.000 1.205 207 c CA -0.890 55.573 56.329 0.223 0.000 1.937 207 c CB 1.042 43.693 42.510 0.234 0.000 2.341 207 c HN 0.679 nan 8.230 nan 0.000 0.516 208 L N 3.598 124.962 121.223 0.235 0.000 2.500 208 L HA 0.259 4.604 4.340 0.007 0.000 0.272 208 L C -0.184 176.925 176.870 0.399 0.000 1.149 208 L CA 1.174 56.107 54.840 0.155 0.000 0.897 208 L CB -0.275 41.648 42.059 -0.228 0.000 1.178 208 L HN 0.770 nan 8.230 nan 0.000 0.473 209 D N 3.436 124.051 120.400 0.358 0.000 2.671 209 D HA 0.527 5.171 4.640 0.007 0.000 0.232 209 D C -1.362 175.138 176.300 0.333 0.000 1.114 209 D CA -0.465 53.752 54.000 0.362 0.000 0.858 209 D CB 1.975 42.983 40.800 0.347 0.000 1.544 209 D HN 0.241 nan 8.370 nan 0.000 0.471 210 V N 2.413 122.469 119.914 0.236 0.000 2.532 210 V HA 0.315 4.439 4.120 0.007 0.000 0.295 210 V C 0.483 176.625 176.094 0.080 0.000 1.041 210 V CA -0.910 61.488 62.300 0.164 0.000 0.926 210 V CB 1.443 33.330 31.823 0.106 0.000 0.992 210 V HN 0.640 nan 8.190 nan 0.000 0.457 211 E N 2.610 122.844 120.200 0.057 0.000 2.502 211 E HA 0.340 4.695 4.350 0.007 0.000 0.261 211 E C 0.854 177.441 176.600 -0.021 0.000 0.974 211 E CA 1.060 57.450 56.400 -0.018 0.000 0.936 211 E CB 0.319 30.012 29.700 -0.012 0.000 0.926 211 E HN 1.096 nan 8.360 nan 0.000 0.459 212 G N 2.869 111.639 108.800 -0.050 0.000 2.562 212 G HA2 -0.318 3.646 3.960 0.007 0.000 0.250 212 G HA3 -0.318 3.646 3.960 0.007 0.000 0.250 212 G C 0.438 175.319 174.900 -0.032 0.000 1.269 212 G CA 0.313 45.389 45.100 -0.040 0.000 0.919 212 G HN 1.001 nan 8.290 nan 0.000 0.574 213 S N -0.795 114.886 115.700 -0.032 0.000 2.687 213 S HA 0.258 4.732 4.470 0.007 0.000 0.247 213 S C 1.202 175.774 174.600 -0.047 0.000 1.050 213 S CA 1.103 59.281 58.200 -0.037 0.000 1.063 213 S CB 0.656 63.835 63.200 -0.035 0.000 1.039 213 S HN 1.159 nan 8.310 nan 0.000 0.580 214 D N 1.570 121.945 120.400 -0.043 0.000 2.340 214 D HA 0.248 4.893 4.640 0.007 0.000 0.220 214 D C 1.477 177.739 176.300 -0.064 0.000 1.039 214 D CA 0.761 54.731 54.000 -0.050 0.000 0.866 214 D CB -0.616 40.159 40.800 -0.042 0.000 0.913 214 D HN 0.627 nan 8.370 nan 0.000 0.523 215 G N -0.760 108.000 108.800 -0.067 0.000 2.143 215 G HA2 -0.236 3.728 3.960 0.007 0.000 0.249 215 G HA3 -0.236 3.728 3.960 0.007 0.000 0.249 215 G C 0.061 174.936 174.900 -0.041 0.000 0.981 215 G CA 0.276 45.320 45.100 -0.093 0.000 0.665 215 G HN 0.425 nan 8.290 nan 0.000 0.528 216 S N 0.181 115.874 115.700 -0.013 0.000 2.596 216 S HA 0.832 5.306 4.470 0.007 0.000 0.318 216 S C 0.614 175.248 174.600 0.057 0.000 1.097 216 S CA 0.537 58.744 58.200 0.013 0.000 1.080 216 S CB 1.729 64.912 63.200 -0.029 0.000 0.991 216 S HN 2.040 nan 8.310 nan 0.000 0.471 217 G N 3.488 112.359 108.800 0.119 0.000 2.260 217 G HA2 -0.016 3.948 3.960 0.007 0.000 0.250 217 G HA3 -0.016 3.948 3.960 0.007 0.000 0.250 217 G C -1.031 173.961 174.900 0.154 0.000 1.340 217 G CA -1.043 44.141 45.100 0.139 0.000 1.056 217 G HN 0.627 nan 8.290 nan 0.000 0.471 218 N N -0.640 118.136 118.700 0.126 0.000 2.492 218 N HA 0.432 5.177 4.740 0.007 0.000 0.260 218 N C -0.024 175.575 175.510 0.148 0.000 1.215 218 N CA 0.153 53.278 53.050 0.126 0.000 0.923 218 N CB 1.285 39.835 38.487 0.105 0.000 1.092 218 N HN 0.608 nan 8.380 nan 0.000 0.448 219 V N 1.689 121.690 119.914 0.145 0.000 2.483 219 V HA 0.828 4.952 4.120 0.007 0.000 0.295 219 V C 0.884 177.069 176.094 0.152 0.000 1.035 219 V CA -0.189 62.205 62.300 0.157 0.000 0.896 219 V CB 0.929 32.809 31.823 0.095 0.000 0.986 219 V HN 0.864 nan 8.190 nan 0.000 0.447 220 G N 4.007 112.939 108.800 0.220 0.000 2.788 220 G HA2 0.655 4.619 3.960 0.007 0.000 0.293 220 G HA3 0.655 4.619 3.960 0.007 0.000 0.293 220 G C -1.681 173.278 174.900 0.098 0.000 1.392 220 G CA -0.668 44.539 45.100 0.178 0.000 0.810 220 G HN 0.356 nan 8.290 nan 0.000 0.508 221 I N 0.842 121.313 120.570 -0.165 0.000 2.330 221 I HA 0.525 4.700 4.170 0.007 0.000 0.289 221 I C -1.001 174.805 176.117 -0.519 0.000 1.001 221 I CA -0.999 60.208 61.300 -0.155 0.000 1.193 221 I CB 0.213 38.160 38.000 -0.088 0.000 1.345 221 I HN 0.402 nan 8.210 nan 0.000 0.461 222 Y N 3.428 123.783 120.300 0.092 0.000 2.615 222 Y HA 0.436 4.990 4.550 0.007 0.000 0.341 222 Y C 0.657 176.603 175.900 0.077 0.000 1.089 222 Y CA -1.131 57.013 58.100 0.074 0.000 1.049 222 Y CB 1.341 39.841 38.460 0.067 0.000 1.296 222 Y HN 0.400 nan 8.280 nan 0.000 0.470 223 R N 1.175 121.814 120.500 0.231 0.000 2.500 223 R HA -0.007 4.337 4.340 0.007 0.000 0.281 223 R C -1.064 175.319 176.300 0.138 0.000 0.953 223 R CA 0.113 56.300 56.100 0.145 0.000 1.108 223 R CB -0.088 30.284 30.300 0.120 0.000 0.901 223 R HN 0.731 nan 8.270 nan 0.000 0.410 224 c N 5.142 123.812 118.600 0.116 0.000 2.638 224 c HA 0.017 4.591 4.570 0.007 0.000 0.410 224 c C 1.080 175.220 174.090 0.084 0.000 1.404 224 c CA -0.249 56.148 56.329 0.112 0.000 1.651 224 c CB -0.547 42.023 42.510 0.100 0.000 2.495 224 c HN 0.867 nan 8.230 nan 0.000 0.606 225 D N -0.310 120.139 120.400 0.080 0.000 2.503 225 D HA 0.074 4.719 4.640 0.007 0.000 0.218 225 D C 0.339 176.665 176.300 0.043 0.000 1.183 225 D CA -0.052 53.978 54.000 0.050 0.000 0.827 225 D CB -0.197 40.627 40.800 0.040 0.000 1.034 225 D HN 0.562 nan 8.370 nan 0.000 0.510 226 D N -0.342 120.093 120.400 0.059 0.000 2.946 226 D HA -0.164 4.480 4.640 0.007 0.000 0.202 226 D C -0.026 176.298 176.300 0.041 0.000 1.068 226 D CA 0.487 54.522 54.000 0.058 0.000 1.011 226 D CB -1.456 39.380 40.800 0.059 0.000 1.105 226 D HN 0.381 nan 8.370 nan 0.000 0.425 227 L N 0.049 121.289 121.223 0.028 0.000 2.439 227 L HA 0.329 4.674 4.340 0.007 0.000 0.261 227 L C 2.197 179.057 176.870 -0.017 0.000 1.153 227 L CA -0.479 54.362 54.840 0.002 0.000 0.808 227 L CB 0.668 42.722 42.059 -0.008 0.000 1.126 227 L HN -0.173 nan 8.230 nan 0.000 0.460 228 R N 0.795 121.271 120.500 -0.041 0.000 2.193 228 R HA -0.147 4.198 4.340 0.007 0.000 0.229 228 R C 1.529 177.734 176.300 -0.158 0.000 1.110 228 R CA 1.446 57.500 56.100 -0.077 0.000 0.988 228 R CB -0.040 30.220 30.300 -0.067 0.000 0.871 228 R HN 0.832 nan 8.270 nan 0.000 0.458 229 D N -0.371 119.940 120.400 -0.148 0.000 2.371 229 D HA -0.162 4.483 4.640 0.007 0.000 0.221 229 D C 0.647 176.780 176.300 -0.278 0.000 0.986 229 D CA 0.762 54.624 54.000 -0.230 0.000 0.899 229 D CB 0.048 40.769 40.800 -0.133 0.000 0.902 229 D HN 0.379 nan 8.370 nan 0.000 0.530 230 Q N -0.403 119.309 119.800 -0.145 0.000 2.220 230 Q HA 0.267 4.611 4.340 0.007 0.000 0.205 230 Q C 0.149 176.132 176.000 -0.029 0.000 0.865 230 Q CA -0.102 55.706 55.803 0.008 0.000 0.960 230 Q CB 0.661 29.483 28.738 0.140 0.000 1.097 230 Q HN 0.331 nan 8.270 nan 0.000 0.493 231 M N 0.294 119.734 119.600 -0.266 0.000 2.336 231 M HA 0.373 4.857 4.480 0.007 0.000 0.342 231 M C -1.386 174.688 176.300 -0.377 0.000 1.128 231 M CA -0.337 54.897 55.300 -0.111 0.000 1.016 231 M CB 1.238 33.826 32.600 -0.021 0.000 1.665 231 M HN -0.016 nan 8.290 nan 0.000 0.445 232 W N 0.924 122.357 121.300 0.221 0.000 2.785 232 W HA 0.601 5.266 4.660 0.008 0.000 0.333 232 W C -0.329 176.376 176.519 0.309 0.000 1.062 232 W CA -0.602 56.874 57.345 0.219 0.000 1.233 232 W CB 1.668 31.237 29.460 0.181 0.000 1.413 232 W HN 0.595 nan 8.180 nan 0.000 0.489 233 S N 1.779 117.710 115.700 0.385 0.000 2.593 233 S HA 0.685 5.160 4.470 0.007 0.000 0.297 233 S C -0.400 174.289 174.600 0.149 0.000 1.112 233 S CA -1.077 57.294 58.200 0.285 0.000 1.043 233 S CB 2.012 65.292 63.200 0.133 0.000 1.054 233 S HN 0.614 nan 8.310 nan 0.000 0.516 234 R N 1.752 122.311 120.500 0.098 0.000 2.748 234 R HA 0.333 4.677 4.340 0.007 0.000 0.283 234 R C -2.661 173.608 176.300 -0.052 0.000 1.507 234 R CA -1.595 54.389 56.100 -0.193 0.000 1.666 234 R CB 0.405 30.563 30.300 -0.236 0.000 1.237 234 R HN 0.585 nan 8.270 nan 0.000 0.633 235 P HA 0.049 nan 4.420 nan 0.000 0.276 235 P C -0.109 177.246 177.300 0.093 0.000 1.230 235 P CA -0.127 63.018 63.100 0.075 0.000 0.776 235 P CB 1.161 32.935 31.700 0.124 0.000 0.888 236 N N 3.272 122.023 118.700 0.085 0.000 2.091 236 N HA -0.250 4.495 4.740 0.007 0.000 0.193 236 N C 1.716 177.270 175.510 0.073 0.000 1.021 236 N CA 2.129 55.221 53.050 0.070 0.000 0.862 236 N CB -0.595 37.930 38.487 0.063 0.000 1.018 236 N HN 0.486 nan 8.380 nan 0.000 0.429 237 A N -1.126 121.753 122.820 0.098 0.000 2.024 237 A HA -0.126 4.198 4.320 0.007 0.000 0.220 237 A C 1.288 178.849 177.584 -0.039 0.000 1.164 237 A CA 1.172 53.227 52.037 0.030 0.000 0.643 237 A CB -0.802 18.218 19.000 0.033 0.000 0.806 237 A HN 0.540 nan 8.150 nan 0.000 0.451 238 Y N -1.196 119.095 120.300 -0.014 0.000 2.493 238 Y HA 0.189 4.744 4.550 0.007 0.000 0.275 238 Y C 0.852 176.735 175.900 -0.028 0.000 1.183 238 Y CA -1.079 57.011 58.100 -0.018 0.000 1.258 238 Y CB -0.452 37.997 38.460 -0.019 0.000 1.108 238 Y HN 0.213 nan 8.280 nan 0.000 0.521 239 c N 0.953 119.599 118.600 0.077 0.000 2.459 239 c HA 0.355 4.930 4.570 0.007 0.000 0.374 239 c C 0.586 174.698 174.090 0.036 0.000 1.241 239 c CA -0.764 55.592 56.329 0.045 0.000 2.352 239 c CB 0.492 43.017 42.510 0.025 0.000 2.490 239 c HN 0.398 nan 8.230 nan 0.000 0.583 240 N N 0.219 118.955 118.700 0.059 0.000 2.682 240 N HA 0.463 5.208 4.740 0.007 0.000 0.252 240 N C 0.406 175.978 175.510 0.103 0.000 1.081 240 N CA 1.066 54.149 53.050 0.055 0.000 0.844 240 N CB 0.451 38.954 38.487 0.027 0.000 1.167 240 N HN 1.098 nan 8.380 nan 0.000 0.523 241 G N 2.956 111.801 108.800 0.075 0.000 2.565 241 G HA2 -0.315 3.649 3.960 0.007 0.000 0.295 241 G HA3 -0.315 3.649 3.960 0.007 0.000 0.295 241 G C 0.190 175.132 174.900 0.070 0.000 1.165 241 G CA 0.448 45.598 45.100 0.083 0.000 0.977 241 G HN 0.527 nan 8.290 nan 0.000 0.546 242 D N 0.448 120.881 120.400 0.056 0.000 2.349 242 D HA 0.224 4.868 4.640 0.007 0.000 0.214 242 D C 0.024 176.214 176.300 -0.183 0.000 1.063 242 D CA 0.297 54.267 54.000 -0.050 0.000 0.847 242 D CB 0.209 40.959 40.800 -0.083 0.000 0.933 242 D HN 0.321 nan 8.370 nan 0.000 0.513 243 Y N 0.464 120.749 120.300 -0.024 0.000 2.350 243 Y HA 0.261 4.810 4.550 -0.003 0.000 0.340 243 Y C 0.445 176.309 175.900 -0.059 0.000 1.006 243 Y CA -0.550 57.521 58.100 -0.048 0.000 1.166 243 Y CB 1.058 39.480 38.460 -0.063 0.000 1.168 243 Y HN -0.146 nan 8.280 nan 0.000 0.502 244 c N 1.304 119.920 118.600 0.026 0.000 2.802 244 c HA 0.595 5.170 4.570 0.007 0.000 0.307 244 c C -0.100 173.954 174.090 -0.061 0.000 1.222 244 c CA -1.078 55.205 56.329 -0.077 0.000 1.580 244 c CB 1.737 44.080 42.510 -0.278 0.000 2.119 244 c HN 0.822 nan 8.230 nan 0.000 0.479 245 S N 0.563 116.233 115.700 -0.050 0.000 2.601 245 S HA 0.635 5.109 4.470 0.007 0.000 0.271 245 S C -0.981 173.432 174.600 -0.313 0.000 1.305 245 S CA -0.181 58.020 58.200 0.003 0.000 1.022 245 S CB 0.253 63.496 63.200 0.073 0.000 0.940 245 S HN 0.481 nan 8.310 nan 0.000 0.525 246 F N 1.711 121.647 119.950 -0.023 0.000 2.427 246 F HA 0.462 4.994 4.527 0.007 0.000 0.348 246 F C -0.528 175.360 175.800 0.148 0.000 1.125 246 F CA -0.746 57.242 58.000 -0.021 0.000 0.989 246 F CB 0.762 39.600 39.000 -0.269 0.000 1.165 246 F HN 0.209 nan 8.300 nan 0.000 0.442 247 L N 3.933 125.284 121.223 0.213 0.000 2.295 247 L HA 0.315 4.659 4.340 0.007 0.000 0.285 247 L C 0.298 177.259 176.870 0.152 0.000 1.035 247 L CA -0.370 54.538 54.840 0.114 0.000 0.806 247 L CB 0.943 42.928 42.059 -0.124 0.000 1.214 247 L HN 0.520 nan 8.230 nan 0.000 0.426 248 N N 2.743 121.435 118.700 -0.014 0.000 2.497 248 N HA 0.029 4.773 4.740 0.007 0.000 0.268 248 N C 0.655 175.995 175.510 -0.283 0.000 1.171 248 N CA 0.029 52.803 53.050 -0.461 0.000 0.948 248 N CB 0.965 39.126 38.487 -0.544 0.000 1.069 248 N HN 0.576 nan 8.380 nan 0.000 0.460 249 K N 2.215 122.431 120.400 -0.306 0.000 2.211 249 K HA -0.168 4.157 4.320 0.007 0.000 0.203 249 K C 1.100 177.615 176.600 -0.141 0.000 1.050 249 K CA 1.000 57.193 56.287 -0.158 0.000 0.945 249 K CB 0.233 32.668 32.500 -0.108 0.000 0.732 249 K HN 0.560 nan 8.250 nan 0.000 0.451 250 E N 0.890 120.979 120.200 -0.186 0.000 2.051 250 E HA -0.090 4.264 4.350 0.007 0.000 0.189 250 E C 1.715 178.250 176.600 -0.109 0.000 0.979 250 E CA 1.694 58.015 56.400 -0.131 0.000 0.803 250 E CB 0.105 29.722 29.700 -0.138 0.000 0.761 250 E HN 0.175 nan 8.360 nan 0.000 0.451 251 S N -0.834 114.791 115.700 -0.126 0.000 2.502 251 S HA 0.121 4.596 4.470 0.007 0.000 0.215 251 S C 0.541 175.093 174.600 -0.080 0.000 1.009 251 S CA 0.227 58.371 58.200 -0.094 0.000 0.908 251 S CB -0.067 63.079 63.200 -0.090 0.000 0.801 251 S HN 0.299 nan 8.310 nan 0.000 0.505 252 N N 0.961 119.609 118.700 -0.086 0.000 2.753 252 N HA -0.140 4.604 4.740 0.007 0.000 0.251 252 N C -0.648 174.830 175.510 -0.054 0.000 1.097 252 N CA 1.095 54.104 53.050 -0.068 0.000 0.786 252 N CB -1.322 37.136 38.487 -0.049 0.000 1.137 252 N HN 0.632 nan 8.380 nan 0.000 0.566 253 K N 0.047 120.425 120.400 -0.038 0.000 2.098 253 K HA 0.425 4.749 4.320 0.007 0.000 0.257 253 K C 0.193 176.845 176.600 0.087 0.000 0.999 253 K CA -0.403 55.891 56.287 0.012 0.000 0.924 253 K CB 1.246 33.754 32.500 0.013 0.000 1.028 253 K HN 0.043 nan 8.250 nan 0.000 0.466 254 c N 2.210 120.889 118.600 0.132 0.000 2.463 254 c HA 0.186 4.761 4.570 0.007 0.000 0.380 254 c C 0.140 174.396 174.090 0.277 0.000 1.264 254 c CA -0.795 55.647 56.329 0.188 0.000 2.161 254 c CB -0.226 42.383 42.510 0.165 0.000 2.515 254 c HN 0.639 nan 8.230 nan 0.000 0.565 255 L N 3.971 125.378 121.223 0.306 0.000 2.559 255 L HA 0.187 4.531 4.340 0.007 0.000 0.274 255 L C -0.097 176.918 176.870 0.242 0.000 1.205 255 L CA 1.217 56.164 54.840 0.178 0.000 0.907 255 L CB -0.162 41.816 42.059 -0.134 0.000 1.153 255 L HN 0.807 nan 8.230 nan 0.000 0.490 256 D N 3.254 123.779 120.400 0.207 0.000 2.732 256 D HA 0.563 5.207 4.640 0.007 0.000 0.229 256 D C -1.524 174.853 176.300 0.129 0.000 1.152 256 D CA -0.509 53.607 54.000 0.192 0.000 0.854 256 D CB 1.885 42.817 40.800 0.220 0.000 1.590 256 D HN 0.280 nan 8.370 nan 0.000 0.468 257 V N 2.311 122.270 119.914 0.076 0.000 2.483 257 V HA 0.423 4.548 4.120 0.007 0.000 0.295 257 V C 0.214 176.273 176.094 -0.059 0.000 1.035 257 V CA -0.941 61.373 62.300 0.022 0.000 0.896 257 V CB 1.405 33.240 31.823 0.020 0.000 0.986 257 V HN 0.788 nan 8.190 nan 0.000 0.447 258 S N 3.602 119.252 115.700 -0.083 0.000 2.573 258 S HA 0.390 4.864 4.470 0.007 0.000 0.297 258 S C 0.940 175.455 174.600 -0.142 0.000 1.280 258 S CA 0.254 58.361 58.200 -0.155 0.000 1.061 258 S CB 0.059 63.187 63.200 -0.119 0.000 0.812 258 S HN 2.168 nan 8.310 nan 0.000 0.500 259 G N 3.217 111.901 108.800 -0.192 0.000 2.574 259 G HA2 -0.297 3.668 3.960 0.007 0.000 0.286 259 G HA3 -0.297 3.668 3.960 0.007 0.000 0.286 259 G C 0.006 174.840 174.900 -0.110 0.000 1.212 259 G CA 0.658 45.673 45.100 -0.141 0.000 0.979 259 G HN 1.409 nan 8.290 nan 0.000 0.557 260 D N -1.763 118.588 120.400 -0.082 0.000 2.525 260 D HA 0.163 4.807 4.640 0.007 0.000 0.231 260 D C 1.647 177.904 176.300 -0.072 0.000 1.216 260 D CA 0.489 54.446 54.000 -0.071 0.000 0.813 260 D CB -0.124 40.642 40.800 -0.057 0.000 1.108 260 D HN 0.340 nan 8.370 nan 0.000 0.524 261 Q N 0.729 120.488 119.800 -0.068 0.000 2.424 261 Q HA 0.221 4.566 4.340 0.007 0.000 0.204 261 Q C 1.420 177.377 176.000 -0.072 0.000 0.933 261 Q CA 1.065 56.829 55.803 -0.066 0.000 0.929 261 Q CB 0.228 28.934 28.738 -0.054 0.000 1.037 261 Q HN 0.529 nan 8.270 nan 0.000 0.511 262 G N 1.333 110.088 108.800 -0.074 0.000 2.147 262 G HA2 -0.302 3.663 3.960 0.007 0.000 0.244 262 G HA3 -0.302 3.663 3.960 0.007 0.000 0.244 262 G C 0.778 175.652 174.900 -0.043 0.000 1.005 262 G CA 1.031 46.084 45.100 -0.078 0.000 0.713 262 G HN 0.455 nan 8.290 nan 0.000 0.515 263 T N -3.398 111.137 114.554 -0.031 0.000 2.985 263 T HA 0.547 4.902 4.350 0.007 0.000 0.254 263 T C 1.581 176.286 174.700 0.008 0.000 1.021 263 T CA 1.148 63.240 62.100 -0.013 0.000 0.957 263 T CB 0.961 69.814 68.868 -0.024 0.000 1.047 263 T HN 1.201 nan 8.240 nan 0.000 0.511 264 G N 0.823 109.624 108.800 0.001 0.000 2.773 264 G HA2 0.455 4.419 3.960 0.007 0.000 0.186 264 G HA3 0.455 4.419 3.960 0.007 0.000 0.186 264 G C -0.947 173.967 174.900 0.022 0.000 1.411 264 G CA -0.419 44.685 45.100 0.008 0.000 1.054 264 G HN 0.257 nan 8.290 nan 0.000 0.579 265 D N -0.949 119.458 120.400 0.012 0.000 2.339 265 D HA 0.375 5.019 4.640 0.007 0.000 0.245 265 D C -0.272 176.041 176.300 0.021 0.000 1.115 265 D CA -0.053 53.960 54.000 0.021 0.000 0.917 265 D CB 1.507 42.316 40.800 0.015 0.000 1.192 265 D HN -0.021 nan 8.370 nan 0.000 0.428 266 V N 2.080 122.012 119.914 0.031 0.000 2.459 266 V HA 0.811 4.936 4.120 0.007 0.000 0.295 266 V C 0.924 177.050 176.094 0.053 0.000 1.029 266 V CA -0.237 62.083 62.300 0.032 0.000 0.874 266 V CB 1.259 33.076 31.823 -0.011 0.000 0.985 266 V HN 0.704 nan 8.190 nan 0.000 0.438 267 G N 2.755 111.607 108.800 0.087 0.000 2.911 267 G HA2 0.718 4.682 3.960 0.007 0.000 0.299 267 G HA3 0.718 4.682 3.960 0.007 0.000 0.299 267 G C -0.539 174.486 174.900 0.208 0.000 1.283 267 G CA 0.039 45.226 45.100 0.146 0.000 0.805 267 G HN 0.718 nan 8.290 nan 0.000 0.548 268 T N -2.411 112.302 114.554 0.264 0.000 2.895 268 T HA 0.698 5.052 4.350 0.007 0.000 0.283 268 T C -0.993 173.944 174.700 0.395 0.000 1.014 268 T CA -0.639 61.640 62.100 0.298 0.000 1.037 268 T CB 2.246 71.259 68.868 0.242 0.000 1.006 268 T HN 0.680 nan 8.240 nan 0.000 0.468 269 W N 1.505 122.855 121.300 0.083 0.000 3.146 269 W HA 0.324 4.988 4.660 0.006 0.000 0.319 269 W C -1.040 175.514 176.519 0.058 0.000 1.258 269 W CA -0.914 56.468 57.345 0.061 0.000 1.189 269 W CB 1.961 31.455 29.460 0.058 0.000 1.412 269 W HN 0.858 nan 8.180 nan 0.000 0.567 270 Q N 2.352 121.977 119.800 -0.293 0.000 2.398 270 Q HA 0.015 4.359 4.340 0.007 0.000 0.329 270 Q C -0.268 175.816 176.000 0.140 0.000 1.079 270 Q CA 0.998 56.735 55.803 -0.110 0.000 1.041 270 Q CB 0.141 28.747 28.738 -0.221 0.000 1.084 270 Q HN 0.353 nan 8.270 nan 0.000 0.386 271 c N 4.889 123.563 118.600 0.124 0.000 2.657 271 c HA 0.136 4.710 4.570 0.007 0.000 0.420 271 c C 0.835 175.037 174.090 0.186 0.000 1.323 271 c CA 0.327 56.767 56.329 0.185 0.000 1.894 271 c CB -0.536 42.108 42.510 0.224 0.000 2.681 271 c HN 1.030 nan 8.230 nan 0.000 0.613 272 D N -0.914 119.596 120.400 0.183 0.000 2.538 272 D HA 0.218 4.863 4.640 0.007 0.000 0.241 272 D C 1.160 177.516 176.300 0.094 0.000 1.297 272 D CA 0.466 54.546 54.000 0.134 0.000 0.804 272 D CB -0.525 40.358 40.800 0.139 0.000 1.122 272 D HN 0.928 nan 8.370 nan 0.000 0.519 273 G N 0.636 109.503 108.800 0.111 0.000 2.168 273 G HA2 -0.298 3.667 3.960 0.007 0.000 0.263 273 G HA3 -0.298 3.667 3.960 0.007 0.000 0.263 273 G C 0.077 174.990 174.900 0.021 0.000 0.977 273 G CA 0.588 45.722 45.100 0.057 0.000 0.659 273 G HN 0.423 nan 8.290 nan 0.000 0.533 274 L N -0.040 121.196 121.223 0.023 0.000 2.439 274 L HA 0.309 4.654 4.340 0.007 0.000 0.261 274 L C -0.552 176.287 176.870 -0.053 0.000 1.153 274 L CA -1.952 52.877 54.840 -0.018 0.000 0.808 274 L CB 0.876 42.926 42.059 -0.016 0.000 1.126 274 L HN -0.150 nan 8.230 nan 0.000 0.460 275 P HA -0.171 nan 4.420 nan 0.000 0.219 275 P C 0.759 177.931 177.300 -0.214 0.000 1.146 275 P CA 1.049 64.052 63.100 -0.160 0.000 0.808 275 P CB -0.038 31.553 31.700 -0.182 0.000 0.779 276 D N -0.585 119.709 120.400 -0.177 0.000 2.371 276 D HA -0.159 4.485 4.640 0.007 0.000 0.221 276 D C 1.130 177.285 176.300 -0.241 0.000 0.986 276 D CA 0.749 54.615 54.000 -0.223 0.000 0.899 276 D CB -0.516 40.202 40.800 -0.137 0.000 0.902 276 D HN 0.280 nan 8.370 nan 0.000 0.530 277 Q N -0.230 119.489 119.800 -0.135 0.000 2.204 277 Q HA 0.229 4.573 4.340 0.007 0.000 0.209 277 Q C -0.008 175.990 176.000 -0.003 0.000 0.861 277 Q CA -0.129 55.676 55.803 0.003 0.000 0.971 277 Q CB 0.842 29.645 28.738 0.109 0.000 1.095 277 Q HN 0.145 nan 8.270 nan 0.000 0.486 278 R N 0.049 120.403 120.500 -0.243 0.000 2.670 278 R HA 0.583 4.928 4.340 0.007 0.000 0.289 278 R C -1.261 174.836 176.300 -0.340 0.000 0.965 278 R CA -0.470 55.571 56.100 -0.098 0.000 0.899 278 R CB 1.451 31.747 30.300 -0.007 0.000 1.173 278 R HN -0.093 nan 8.270 nan 0.000 0.456 279 F N 0.644 120.648 119.950 0.091 0.000 2.591 279 F HA 0.418 4.950 4.527 0.009 0.000 0.309 279 F C -0.045 175.648 175.800 -0.179 0.000 1.098 279 F CA -0.896 57.102 58.000 -0.004 0.000 0.937 279 F CB 1.958 40.844 39.000 -0.189 0.000 1.250 279 F HN 0.173 nan 8.300 nan 0.000 0.447 280 K N 1.875 122.170 120.400 -0.174 0.000 2.164 280 K HA 0.417 4.742 4.320 0.007 0.000 0.258 280 K C -1.539 174.891 176.600 -0.284 0.000 0.951 280 K CA -0.598 55.420 56.287 -0.449 0.000 0.844 280 K CB 1.114 33.037 32.500 -0.963 0.000 1.099 280 K HN 0.693 nan 8.250 nan 0.000 0.435 281 W N 3.292 124.549 121.300 -0.072 0.000 2.304 281 W HA 0.243 4.905 4.660 0.004 0.000 0.313 281 W C -0.470 176.124 176.519 0.125 0.000 1.323 281 W CA -0.731 56.630 57.345 0.027 0.000 1.223 281 W CB 0.997 30.496 29.460 0.065 0.000 1.237 281 W HN 0.067 nan 8.180 nan 0.000 0.535 282 V N 6.520 126.645 119.914 0.353 0.000 2.409 282 V HA 0.593 4.717 4.120 0.007 0.000 0.291 282 V C -0.394 175.899 176.094 0.332 0.000 1.020 282 V CA -0.916 61.507 62.300 0.205 0.000 0.848 282 V CB 0.135 32.026 31.823 0.114 0.000 0.990 282 V HN 0.378 nan 8.190 nan 0.000 0.430 283 F N 1.071 121.113 119.950 0.152 0.000 2.693 283 F HA 0.688 5.221 4.527 0.010 0.000 0.309 283 F C -0.950 175.045 175.800 0.325 0.000 1.129 283 F CA -1.186 56.998 58.000 0.305 0.000 0.948 283 F CB 1.201 40.364 39.000 0.273 0.000 1.315 283 F HN 0.271 nan 8.300 nan 0.000 0.447 284 D N 1.274 121.991 120.400 0.528 0.000 2.304 284 D HA 0.179 4.823 4.640 0.007 0.000 0.247 284 D C -0.904 175.708 176.300 0.520 0.000 1.089 284 D CA 0.088 54.306 54.000 0.364 0.000 0.910 284 D CB 1.195 42.241 40.800 0.410 0.000 1.199 284 D HN 0.477 nan 8.370 nan 0.000 0.426 285 D N 1.336 121.895 120.400 0.266 0.000 2.312 285 D HA 0.144 4.789 4.640 0.007 0.000 0.252 285 D C -0.478 175.991 176.300 0.281 0.000 1.150 285 D CA 0.023 54.224 54.000 0.335 0.000 0.870 285 D CB 0.630 41.524 40.800 0.157 0.000 1.153 285 D HN 0.186 nan 8.370 nan 0.000 0.457 286 W N 1.664 123.080 121.300 0.194 0.000 2.689 286 W HA 0.215 4.879 4.660 0.006 0.000 0.340 286 W C 0.623 177.194 176.519 0.086 0.000 1.060 286 W CA -0.794 56.616 57.345 0.109 0.000 1.218 286 W CB 0.825 30.321 29.460 0.061 0.000 1.410 286 W HN 0.104 nan 8.180 nan 0.000 0.528 287 E N 1.114 121.467 120.200 0.255 0.000 2.398 287 E HA 0.080 4.434 4.350 0.007 0.000 0.263 287 E C -0.192 176.501 176.600 0.156 0.000 1.046 287 E CA -0.259 56.239 56.400 0.163 0.000 0.908 287 E CB 0.771 30.535 29.700 0.107 0.000 0.963 287 E HN 0.151 nan 8.360 nan 0.000 0.431 288 V N 5.018 124.995 119.914 0.106 0.000 2.506 288 V HA -0.063 4.062 4.120 0.007 0.000 0.296 288 V C -1.905 174.222 176.094 0.055 0.000 1.004 288 V CA -0.526 61.814 62.300 0.068 0.000 1.150 288 V CB -0.486 31.366 31.823 0.048 0.000 0.911 288 V HN 0.504 nan 8.190 nan 0.000 0.476 289 P HA 0.244 nan 4.420 nan 0.000 0.272 289 P C -0.209 177.107 177.300 0.026 0.000 1.223 289 P CA -0.071 63.042 63.100 0.021 0.000 0.784 289 P CB 0.440 32.126 31.700 -0.023 0.000 0.923 290 T N -1.180 113.390 114.554 0.027 0.000 2.829 290 T HA 0.767 5.121 4.350 0.007 0.000 0.280 290 T C -0.555 174.154 174.700 0.015 0.000 0.999 290 T CA -0.961 61.154 62.100 0.026 0.000 0.983 290 T CB 1.520 70.397 68.868 0.016 0.000 0.968 290 T HN 0.354 nan 8.240 nan 0.000 0.446 291 A N 2.842 125.689 122.820 0.044 0.000 2.292 291 A HA 0.849 5.173 4.320 0.007 0.000 0.319 291 A C 0.527 178.125 177.584 0.024 0.000 1.206 291 A CA -0.666 51.368 52.037 -0.005 0.000 0.835 291 A CB 0.561 19.571 19.000 0.016 0.000 1.164 291 A HN 1.288 nan 8.150 nan 0.000 0.505 292 T N -1.498 112.967 114.554 -0.148 0.000 2.838 292 T HA 0.720 5.074 4.350 0.007 0.000 0.292 292 T C -1.102 173.401 174.700 -0.328 0.000 1.113 292 T CA -0.686 61.350 62.100 -0.107 0.000 1.008 292 T CB 0.901 69.765 68.868 -0.007 0.000 1.259 292 T HN 0.610 nan 8.240 nan 0.000 0.520 293 W N 0.899 122.286 121.300 0.145 0.000 2.587 293 W HA 0.613 5.278 4.660 0.008 0.000 0.324 293 W C -0.351 176.362 176.519 0.323 0.000 1.040 293 W CA -0.613 56.844 57.345 0.186 0.000 1.222 293 W CB 1.560 31.077 29.460 0.096 0.000 1.381 293 W HN 0.496 nan 8.180 nan 0.000 0.483 294 N N 3.366 122.389 118.700 0.538 0.000 2.400 294 N HA 0.336 5.080 4.740 0.007 0.000 0.288 294 N C -0.580 175.148 175.510 0.363 0.000 1.024 294 N CA -0.772 52.518 53.050 0.400 0.000 0.894 294 N CB 1.723 40.329 38.487 0.199 0.000 1.173 294 N HN 0.456 nan 8.380 nan 0.000 0.487 295 M N 2.634 122.306 119.600 0.120 0.000 2.246 295 M HA 0.014 4.499 4.480 0.007 0.000 0.350 295 M C 0.471 176.646 176.300 -0.208 0.000 1.406 295 M CA -0.021 55.020 55.300 -0.431 0.000 1.089 295 M CB 0.563 32.843 32.600 -0.534 0.000 1.782 295 M HN 0.293 nan 8.290 nan 0.000 0.457 296 V N 3.881 123.655 119.914 -0.233 0.000 2.685 296 V HA 0.349 4.473 4.120 0.007 0.000 0.244 296 V C 0.951 176.965 176.094 -0.132 0.000 1.054 296 V CA 1.002 63.233 62.300 -0.116 0.000 1.076 296 V CB 0.106 31.891 31.823 -0.063 0.000 0.725 296 V HN 1.006 nan 8.190 nan 0.000 0.467 297 G N -1.699 106.980 108.800 -0.202 0.000 2.519 297 G HA2 0.471 4.436 3.960 0.007 0.000 0.292 297 G HA3 0.471 4.436 3.960 0.007 0.000 0.292 297 G C -1.784 173.021 174.900 -0.158 0.000 1.507 297 G CA -0.278 44.734 45.100 -0.145 0.000 0.806 297 G HN 0.081 nan 8.290 nan 0.000 0.523 298 c N 0.384 118.931 118.600 -0.088 0.000 2.712 298 c HA 0.850 5.425 4.570 0.007 0.000 0.308 298 c C -1.111 172.995 174.090 0.026 0.000 1.201 298 c CA -0.650 55.666 56.329 -0.021 0.000 1.554 298 c CB 2.024 44.517 42.510 -0.029 0.000 2.117 298 c HN 0.810 nan 8.230 nan 0.000 0.480 299 D N 1.021 121.475 120.400 0.090 0.000 2.620 299 D HA 0.262 4.907 4.640 0.007 0.000 0.252 299 D C 0.329 176.681 176.300 0.086 0.000 1.207 299 D CA -0.212 53.838 54.000 0.083 0.000 0.884 299 D CB 1.271 42.131 40.800 0.100 0.000 1.262 299 D HN 0.469 nan 8.370 nan 0.000 0.552 300 Q N 1.977 121.806 119.800 0.047 0.000 2.444 300 Q HA 0.047 4.392 4.340 0.007 0.000 0.206 300 Q C 0.306 176.318 176.000 0.021 0.000 0.948 300 Q CA 0.472 56.293 55.803 0.030 0.000 0.946 300 Q CB 0.097 28.847 28.738 0.021 0.000 1.027 300 Q HN 0.570 nan 8.270 nan 0.000 0.513 301 N N -1.601 117.117 118.700 0.030 0.000 2.286 301 N HA 0.226 4.971 4.740 0.007 0.000 0.245 301 N C 0.065 175.594 175.510 0.033 0.000 1.363 301 N CA 0.385 53.449 53.050 0.022 0.000 0.822 301 N CB 0.628 39.124 38.487 0.014 0.000 1.345 301 N HN 0.033 nan 8.380 nan 0.000 0.494 302 G N -0.301 108.537 108.800 0.065 0.000 2.490 302 G HA2 0.336 4.301 3.960 0.007 0.000 0.308 302 G HA3 0.336 4.301 3.960 0.007 0.000 0.308 302 G C -1.711 173.308 174.900 0.200 0.000 1.286 302 G CA -0.926 44.227 45.100 0.088 0.000 0.825 302 G HN 0.089 nan 8.290 nan 0.000 0.479 303 K N -0.331 120.162 120.400 0.155 0.000 2.326 303 K HA 0.428 4.752 4.320 0.007 0.000 0.275 303 K C -0.261 176.328 176.600 -0.018 0.000 1.018 303 K CA -0.271 56.073 56.287 0.096 0.000 0.962 303 K CB 2.046 34.501 32.500 -0.076 0.000 0.953 303 K HN 0.340 nan 8.250 nan 0.000 0.475 304 V N 1.943 121.751 119.914 -0.176 0.000 2.439 304 V HA 0.299 4.424 4.120 0.007 0.000 0.282 304 V C -0.629 175.325 176.094 -0.235 0.000 1.039 304 V CA 0.058 62.264 62.300 -0.157 0.000 0.913 304 V CB 1.548 33.310 31.823 -0.102 0.000 0.983 304 V HN 0.783 nan 8.190 nan 0.000 0.460 305 S N 4.365 119.978 115.700 -0.146 0.000 2.542 305 S HA 0.832 5.307 4.470 0.007 0.000 0.293 305 S C -1.066 173.493 174.600 -0.068 0.000 1.089 305 S CA -0.510 57.609 58.200 -0.135 0.000 0.961 305 S CB 1.785 64.913 63.200 -0.120 0.000 1.062 305 S HN 0.983 nan 8.310 nan 0.000 0.483 306 Q N 1.330 121.112 119.800 -0.030 0.000 2.647 306 Q HA 0.297 4.642 4.340 0.007 0.000 0.283 306 Q C -1.761 174.255 176.000 0.028 0.000 0.943 306 Q CA -0.498 55.302 55.803 -0.004 0.000 0.813 306 Q CB 1.393 30.126 28.738 -0.008 0.000 1.477 306 Q HN 0.731 nan 8.270 nan 0.000 0.393 307 Q N 2.341 122.154 119.800 0.022 0.000 2.314 307 Q HA 0.471 4.816 4.340 0.007 0.000 0.258 307 Q C -0.794 175.227 176.000 0.035 0.000 0.954 307 Q CA -0.106 55.717 55.803 0.033 0.000 0.890 307 Q CB 0.592 29.343 28.738 0.023 0.000 1.210 307 Q HN 0.549 nan 8.270 nan 0.000 0.410 308 I N 2.513 123.108 120.570 0.041 0.000 2.498 308 I HA 0.334 4.508 4.170 0.007 0.000 0.290 308 I C -0.586 175.544 176.117 0.022 0.000 1.032 308 I CA -0.382 60.934 61.300 0.027 0.000 1.073 308 I CB 1.859 39.868 38.000 0.016 0.000 1.251 308 I HN 0.568 nan 8.210 nan 0.000 0.426 309 S N 4.098 119.810 115.700 0.021 0.000 2.566 309 S HA 0.380 4.854 4.470 0.007 0.000 0.298 309 S C -0.263 174.356 174.600 0.033 0.000 1.083 309 S CA -0.689 57.528 58.200 0.029 0.000 0.978 309 S CB 1.998 65.220 63.200 0.035 0.000 1.073 309 S HN 0.641 nan 8.310 nan 0.000 0.491 310 N N 1.836 120.567 118.700 0.052 0.000 2.415 310 N HA 0.316 5.060 4.740 0.007 0.000 0.246 310 N C -0.511 175.076 175.510 0.128 0.000 1.078 310 N CA -0.157 52.952 53.050 0.097 0.000 0.942 310 N CB 0.442 39.003 38.487 0.123 0.000 1.140 310 N HN 0.612 nan 8.380 nan 0.000 0.501 311 T N 1.151 115.798 114.554 0.155 0.000 2.887 311 T HA 0.635 4.990 4.350 0.007 0.000 0.288 311 T C -0.133 174.738 174.700 0.283 0.000 1.021 311 T CA -0.844 61.358 62.100 0.171 0.000 1.000 311 T CB 0.796 69.735 68.868 0.118 0.000 1.034 311 T HN 0.288 nan 8.240 nan 0.000 0.467 312 I N 1.970 122.688 120.570 0.247 0.000 2.466 312 I HA 0.491 4.665 4.170 0.007 0.000 0.289 312 I C -0.128 176.136 176.117 0.245 0.000 1.026 312 I CA -0.846 60.634 61.300 0.300 0.000 1.078 312 I CB 2.251 40.400 38.000 0.248 0.000 1.249 312 I HN 0.740 nan 8.210 nan 0.000 0.429 313 S N 6.611 122.471 115.700 0.266 0.000 2.449 313 S HA 0.775 5.250 4.470 0.007 0.000 0.310 313 S C -1.214 173.608 174.600 0.370 0.000 1.096 313 S CA -0.288 58.061 58.200 0.249 0.000 1.095 313 S CB 0.688 64.003 63.200 0.192 0.000 1.007 313 S HN 0.417 nan 8.310 nan 0.000 0.474 314 F N 3.476 123.498 119.950 0.121 0.000 2.654 314 F HA 0.326 4.857 4.527 0.006 0.000 0.314 314 F C 0.886 176.738 175.800 0.086 0.000 1.116 314 F CA -0.607 57.466 58.000 0.121 0.000 1.017 314 F CB 1.254 40.353 39.000 0.165 0.000 1.285 314 F HN 0.574 nan 8.300 nan 0.000 0.448 315 S N 1.776 117.248 115.700 -0.380 0.000 2.399 315 S HA -0.019 4.456 4.470 0.007 0.000 0.231 315 S C 0.803 175.206 174.600 -0.329 0.000 1.022 315 S CA 1.088 59.099 58.200 -0.316 0.000 0.983 315 S CB -0.535 62.480 63.200 -0.310 0.000 0.803 315 S HN 0.871 nan 8.310 nan 0.000 0.480 316 S N 0.244 115.601 115.700 -0.572 0.000 2.766 316 S HA 0.566 5.040 4.470 0.007 0.000 0.307 316 S C -0.273 174.344 174.600 0.028 0.000 1.121 316 S CA -0.720 57.334 58.200 -0.243 0.000 0.980 316 S CB 0.791 63.848 63.200 -0.239 0.000 1.159 316 S HN 0.186 nan 8.310 nan 0.000 0.546 317 T N 1.882 116.486 114.554 0.084 0.000 2.853 317 T HA 0.226 4.580 4.350 0.007 0.000 0.298 317 T C -0.023 174.822 174.700 0.243 0.000 0.978 317 T CA -0.262 61.919 62.100 0.136 0.000 1.152 317 T CB 0.188 69.103 68.868 0.078 0.000 0.914 317 T HN 0.507 nan 8.240 nan 0.000 0.539 318 V N 6.272 126.331 119.914 0.241 0.000 2.287 318 V HA 0.109 4.234 4.120 0.007 0.000 0.246 318 V C 1.407 177.546 176.094 0.075 0.000 1.165 318 V CA -0.569 61.852 62.300 0.200 0.000 1.088 318 V CB -1.192 30.715 31.823 0.140 0.000 1.242 318 V HN 1.102 nan 8.190 nan 0.000 0.497 319 T N 1.766 116.368 114.554 0.081 0.000 2.726 319 T HA 0.400 4.754 4.350 0.007 0.000 0.294 319 T C 1.612 176.290 174.700 -0.037 0.000 1.013 319 T CA 0.046 62.157 62.100 0.019 0.000 0.996 319 T CB 1.237 70.126 68.868 0.033 0.000 1.016 319 T HN 0.533 nan 8.240 nan 0.000 0.529 320 A N 0.623 123.405 122.820 -0.064 0.000 1.940 320 A HA 0.100 4.424 4.320 0.007 0.000 0.219 320 A C 2.455 179.958 177.584 -0.136 0.000 1.176 320 A CA 1.900 53.873 52.037 -0.107 0.000 0.631 320 A CB -1.708 17.234 19.000 -0.097 0.000 0.814 320 A HN 1.065 nan 8.150 nan 0.000 0.446 321 G N -0.693 108.042 108.800 -0.108 0.000 2.394 321 G HA2 -0.062 3.903 3.960 0.007 0.000 0.214 321 G HA3 -0.062 3.903 3.960 0.007 0.000 0.214 321 G C 1.496 176.285 174.900 -0.186 0.000 1.176 321 G CA 1.094 46.098 45.100 -0.161 0.000 0.786 321 G HN 0.309 nan 8.290 nan 0.000 0.533 322 V N 1.733 121.614 119.914 -0.054 0.000 2.332 322 V HA -0.187 3.938 4.120 0.007 0.000 0.248 322 V C 3.328 179.341 176.094 -0.134 0.000 1.055 322 V CA 2.086 64.374 62.300 -0.021 0.000 1.038 322 V CB -0.890 31.018 31.823 0.143 0.000 0.651 322 V HN 0.478 nan 8.190 nan 0.000 0.450 323 A N -0.379 122.403 122.820 -0.063 0.000 1.877 323 A HA -0.158 4.167 4.320 0.007 0.000 0.216 323 A C 2.402 179.973 177.584 -0.023 0.000 1.186 323 A CA 2.064 54.143 52.037 0.069 0.000 0.620 323 A CB -0.690 18.213 19.000 -0.161 0.000 0.822 323 A HN 0.331 nan 8.150 nan 0.000 0.443 324 V N -0.097 119.657 119.914 -0.267 0.000 2.343 324 V HA -0.253 3.871 4.120 0.007 0.000 0.247 324 V C 2.555 178.276 176.094 -0.622 0.000 1.051 324 V CA 2.441 64.475 62.300 -0.443 0.000 1.036 324 V CB -0.638 30.814 31.823 -0.617 0.000 0.654 324 V HN 0.783 nan 8.190 nan 0.000 0.451 325 E N 0.045 119.819 120.200 -0.710 0.000 2.077 325 E HA -0.182 4.172 4.350 0.007 0.000 0.193 325 E C 2.074 178.195 176.600 -0.798 0.000 0.989 325 E CA 1.605 57.599 56.400 -0.677 0.000 0.800 325 E CB -0.145 29.275 29.700 -0.466 0.000 0.746 325 E HN 0.365 nan 8.360 nan 0.000 0.452 326 V N 0.132 119.492 119.914 -0.923 0.000 2.427 326 V HA -0.219 3.906 4.120 0.007 0.000 0.248 326 V C 2.398 177.925 176.094 -0.946 0.000 1.051 326 V CA 1.748 63.329 62.300 -1.197 0.000 1.048 326 V CB -0.584 30.334 31.823 -1.509 0.000 0.666 326 V HN 0.329 nan 8.190 nan 0.000 0.456 327 S N -0.230 115.102 115.700 -0.613 0.000 2.370 327 S HA -0.208 4.266 4.470 0.007 0.000 0.226 327 S C 2.258 176.633 174.600 -0.375 0.000 1.033 327 S CA 2.126 60.123 58.200 -0.338 0.000 1.011 327 S CB -0.257 62.911 63.200 -0.052 0.000 0.852 327 S HN 0.639 nan 8.310 nan 0.000 0.457 328 S N 0.545 115.961 115.700 -0.473 0.000 2.368 328 S HA -0.078 4.397 4.470 0.007 0.000 0.225 328 S C 2.015 176.143 174.600 -0.786 0.000 1.030 328 S CA 1.679 59.470 58.200 -0.682 0.000 0.999 328 S CB -0.825 61.812 63.200 -0.938 0.000 0.844 328 S HN 0.668 nan 8.310 nan 0.000 0.459 329 T N 2.717 116.868 114.554 -0.670 0.000 2.708 329 T HA 0.017 4.372 4.350 0.007 0.000 0.266 329 T C 1.764 176.310 174.700 -0.256 0.000 1.037 329 T CA 1.116 62.994 62.100 -0.369 0.000 1.146 329 T CB -0.447 68.200 68.868 -0.369 0.000 0.865 329 T HN 0.284 nan 8.240 nan 0.000 0.435 330 I N 0.885 121.259 120.570 -0.325 0.000 2.163 330 I HA -0.204 3.971 4.170 0.007 0.000 0.243 330 I C 2.741 178.775 176.117 -0.140 0.000 1.085 330 I CA 1.506 62.679 61.300 -0.212 0.000 1.347 330 I CB -0.326 37.530 38.000 -0.240 0.000 1.044 330 I HN 0.324 nan 8.210 nan 0.000 0.408 331 E N 0.854 120.957 120.200 -0.162 0.000 2.204 331 E HA -0.278 4.076 4.350 0.007 0.000 0.194 331 E C 2.020 178.576 176.600 -0.073 0.000 0.989 331 E CA 0.935 57.281 56.400 -0.090 0.000 0.824 331 E CB 0.141 29.811 29.700 -0.049 0.000 0.756 331 E HN 0.173 nan 8.360 nan 0.000 0.477 332 K N -0.159 120.187 120.400 -0.090 0.000 2.211 332 K HA -0.005 4.320 4.320 0.007 0.000 0.203 332 K C 0.044 176.611 176.600 -0.055 0.000 1.050 332 K CA 1.074 57.324 56.287 -0.062 0.000 0.945 332 K CB 0.465 32.975 32.500 0.017 0.000 0.732 332 K HN 0.173 nan 8.250 nan 0.000 0.451 333 G N -1.308 107.467 108.800 -0.042 0.000 2.378 333 G HA2 0.370 4.334 3.960 0.007 0.000 0.302 333 G HA3 0.370 4.334 3.960 0.007 0.000 0.302 333 G C -1.958 172.936 174.900 -0.009 0.000 1.669 333 G CA -0.668 44.419 45.100 -0.022 0.000 0.920 333 G HN -0.020 nan 8.290 nan 0.000 0.697 334 V N 2.515 122.435 119.914 0.010 0.000 2.876 334 V HA 0.637 4.762 4.120 0.007 0.000 0.312 334 V C -0.484 175.643 176.094 0.056 0.000 1.085 334 V CA -1.041 61.276 62.300 0.028 0.000 0.945 334 V CB 2.091 33.933 31.823 0.032 0.000 1.017 334 V HN 0.726 nan 8.190 nan 0.000 0.428 335 I N 3.577 124.185 120.570 0.063 0.000 2.377 335 I HA 0.475 4.649 4.170 0.007 0.000 0.293 335 I C -0.847 175.349 176.117 0.131 0.000 0.987 335 I CA -0.267 61.077 61.300 0.074 0.000 1.185 335 I CB 1.284 39.304 38.000 0.032 0.000 1.341 335 I HN 0.603 nan 8.210 nan 0.000 0.455 336 F N 5.506 125.457 119.950 0.002 0.000 2.539 336 F HA 0.641 5.172 4.527 0.007 0.000 0.318 336 F C 0.615 176.428 175.800 0.021 0.000 1.135 336 F CA -0.590 57.413 58.000 0.005 0.000 0.915 336 F CB 1.601 40.614 39.000 0.023 0.000 1.176 336 F HN 0.694 nan 8.300 nan 0.000 0.440 337 A N 4.725 127.060 122.820 -0.808 0.000 2.791 337 A HA -0.265 4.060 4.320 0.007 0.000 0.292 337 A C 0.948 178.404 177.584 -0.213 0.000 1.487 337 A CA 1.486 53.178 52.037 -0.575 0.000 0.760 337 A CB -2.328 16.282 19.000 -0.651 0.000 1.031 337 A HN 1.083 nan 8.150 nan 0.000 0.503 338 K N -4.650 115.665 120.400 -0.142 0.000 3.446 338 K HA -0.183 4.141 4.320 0.007 0.000 0.312 338 K C 0.293 176.883 176.600 -0.017 0.000 1.329 338 K CA 1.349 57.600 56.287 -0.060 0.000 0.935 338 K CB -2.367 30.101 32.500 -0.054 0.000 1.281 338 K HN 2.267 nan 8.250 nan 0.000 0.457 339 A N 0.785 123.609 122.820 0.008 0.000 2.469 339 A HA 0.663 4.988 4.320 0.007 0.000 0.299 339 A C 0.274 177.902 177.584 0.073 0.000 1.098 339 A CA -0.116 51.947 52.037 0.044 0.000 0.737 339 A CB 1.146 20.182 19.000 0.060 0.000 1.312 339 A HN 0.211 nan 8.150 nan 0.000 0.414 340 T N -0.872 113.717 114.554 0.058 0.000 2.813 340 T HA 0.524 4.879 4.350 0.007 0.000 0.297 340 T C 0.519 175.266 174.700 0.079 0.000 1.036 340 T CA 0.196 62.331 62.100 0.058 0.000 1.044 340 T CB 0.576 69.463 68.868 0.032 0.000 0.993 340 T HN 1.839 nan 8.240 nan 0.000 0.535 341 V N -0.931 119.025 119.914 0.070 0.000 3.096 341 V HA 0.822 4.947 4.120 0.007 0.000 0.319 341 V C 0.457 176.573 176.094 0.036 0.000 1.103 341 V CA -0.809 61.532 62.300 0.068 0.000 1.016 341 V CB 1.208 33.074 31.823 0.071 0.000 1.090 341 V HN 1.290 nan 8.190 nan 0.000 0.449 342 S N 0.534 116.253 115.700 0.032 0.000 2.600 342 S HA 0.236 4.711 4.470 0.007 0.000 0.265 342 S C 1.000 175.599 174.600 -0.003 0.000 1.325 342 S CA 0.183 58.392 58.200 0.015 0.000 1.002 342 S CB 1.161 64.373 63.200 0.019 0.000 0.921 342 S HN 0.968 nan 8.310 nan 0.000 0.554 343 V N 2.401 122.308 119.914 -0.011 0.000 2.407 343 V HA -0.218 3.906 4.120 0.007 0.000 0.248 343 V C 2.608 178.678 176.094 -0.040 0.000 1.055 343 V CA 2.425 64.713 62.300 -0.020 0.000 1.049 343 V CB -1.294 30.519 31.823 -0.016 0.000 0.662 343 V HN 1.069 nan 8.190 nan 0.000 0.455 344 K N 0.135 120.513 120.400 -0.037 0.000 2.148 344 K HA -0.092 4.233 4.320 0.007 0.000 0.204 344 K C 1.789 178.309 176.600 -0.133 0.000 1.050 344 K CA 1.692 57.939 56.287 -0.067 0.000 0.942 344 K CB -0.740 31.742 32.500 -0.030 0.000 0.724 344 K HN 0.255 nan 8.250 nan 0.000 0.446 345 V N 2.318 122.187 119.914 -0.075 0.000 2.307 345 V HA -0.261 3.863 4.120 0.007 0.000 0.245 345 V C 2.634 178.637 176.094 -0.151 0.000 1.045 345 V CA 2.310 64.562 62.300 -0.079 0.000 1.024 345 V CB -0.934 30.917 31.823 0.047 0.000 0.651 345 V HN 0.734 nan 8.190 nan 0.000 0.449 346 T N -0.803 113.701 114.554 -0.084 0.000 2.777 346 T HA -0.103 4.251 4.350 0.007 0.000 0.266 346 T C 1.979 176.613 174.700 -0.110 0.000 1.040 346 T CA 1.373 63.428 62.100 -0.075 0.000 1.141 346 T CB -0.533 68.310 68.868 -0.042 0.000 0.868 346 T HN 0.455 nan 8.240 nan 0.000 0.444 347 A N 1.942 124.691 122.820 -0.118 0.000 1.883 347 A HA -0.061 4.264 4.320 0.007 0.000 0.217 347 A C 2.714 180.176 177.584 -0.203 0.000 1.186 347 A CA 2.108 54.075 52.037 -0.117 0.000 0.624 347 A CB -1.153 17.786 19.000 -0.101 0.000 0.822 347 A HN 0.533 nan 8.150 nan 0.000 0.444 348 S N -0.243 115.222 115.700 -0.392 0.000 2.368 348 S HA -0.053 4.421 4.470 0.007 0.000 0.224 348 S C 1.839 176.074 174.600 -0.608 0.000 1.029 348 S CA 1.308 59.100 58.200 -0.679 0.000 0.988 348 S CB -0.449 61.923 63.200 -1.381 0.000 0.838 348 S HN 0.470 nan 8.310 nan 0.000 0.462 349 L N 1.790 122.731 121.223 -0.470 0.000 2.046 349 L HA -0.151 4.194 4.340 0.007 0.000 0.208 349 L C 2.781 179.758 176.870 0.177 0.000 1.077 349 L CA 1.493 56.382 54.840 0.082 0.000 0.747 349 L CB -0.654 41.502 42.059 0.161 0.000 0.896 349 L HN 0.449 nan 8.230 nan 0.000 0.432 350 S N -0.628 115.083 115.700 0.018 0.000 2.383 350 S HA -0.185 4.289 4.470 0.007 0.000 0.227 350 S C 1.917 176.550 174.600 0.054 0.000 1.026 350 S CA 0.823 59.031 58.200 0.013 0.000 0.981 350 S CB -0.234 62.936 63.200 -0.050 0.000 0.818 350 S HN 0.364 nan 8.310 nan 0.000 0.472 351 K N 1.676 122.084 120.400 0.012 0.000 2.057 351 K HA 0.157 4.481 4.320 0.007 0.000 0.206 351 K C 2.587 179.225 176.600 0.063 0.000 1.050 351 K CA 1.099 57.392 56.287 0.009 0.000 0.935 351 K CB -0.544 31.939 32.500 -0.029 0.000 0.715 351 K HN 0.474 nan 8.250 nan 0.000 0.439 352 A N 1.768 124.694 122.820 0.176 0.000 1.902 352 A HA -0.194 4.130 4.320 0.007 0.000 0.217 352 A C 1.933 179.676 177.584 0.265 0.000 1.181 352 A CA 1.212 53.442 52.037 0.322 0.000 0.623 352 A CB -0.960 18.387 19.000 0.578 0.000 0.818 352 A HN 0.658 nan 8.150 nan 0.000 0.443 353 W N 1.122 122.353 121.300 -0.114 0.000 2.355 353 W HA -0.175 4.490 4.660 0.008 0.000 0.309 353 W C 1.634 177.873 176.519 -0.466 0.000 1.206 353 W CA 2.257 59.122 57.345 -0.801 0.000 1.284 353 W CB -0.868 27.991 29.460 -1.002 0.000 1.145 353 W HN 0.344 nan 8.180 nan 0.000 0.502 354 T N 2.023 116.367 114.554 -0.351 0.000 2.759 354 T HA -0.202 4.152 4.350 0.007 0.000 0.269 354 T C 1.134 175.630 174.700 -0.340 0.000 1.042 354 T CA 1.663 63.534 62.100 -0.381 0.000 1.140 354 T CB -0.388 68.392 68.868 -0.147 0.000 0.864 354 T HN 0.129 nan 8.240 nan 0.000 0.455 355 N N 0.886 119.463 118.700 -0.205 0.000 2.314 355 N HA 0.145 4.889 4.740 0.007 0.000 0.200 355 N C 0.467 175.902 175.510 -0.126 0.000 1.135 355 N CA 0.118 53.089 53.050 -0.131 0.000 0.835 355 N CB 0.510 38.973 38.487 -0.040 0.000 0.989 355 N HN 0.174 nan 8.380 nan 0.000 0.478 356 S N 0.281 115.833 115.700 -0.245 0.000 2.664 356 S HA 0.169 4.643 4.470 0.007 0.000 0.245 356 S C 0.860 175.257 174.600 -0.339 0.000 1.019 356 S CA -0.296 57.796 58.200 -0.180 0.000 0.996 356 S CB 0.426 63.637 63.200 0.019 0.000 0.878 356 S HN 0.151 nan 8.310 nan 0.000 0.493 357 Q N 0.311 119.878 119.800 -0.388 0.000 2.201 357 Q HA 0.351 4.696 4.340 0.007 0.000 0.217 357 Q C 0.401 176.274 176.000 -0.212 0.000 0.860 357 Q CA 0.115 55.691 55.803 -0.378 0.000 0.984 357 Q CB 0.393 28.859 28.738 -0.453 0.000 1.095 357 Q HN 0.226 nan 8.270 nan 0.000 0.477 358 S N -0.328 115.283 115.700 -0.149 0.000 2.578 358 S HA 0.458 4.932 4.470 0.007 0.000 0.231 358 S C 0.647 175.212 174.600 -0.059 0.000 0.994 358 S CA 0.278 58.422 58.200 -0.094 0.000 0.956 358 S CB 0.923 64.076 63.200 -0.078 0.000 0.870 358 S HN 0.595 nan 8.310 nan 0.000 0.494 359 G N 1.487 110.255 108.800 -0.055 0.000 2.373 359 G HA2 -0.168 3.796 3.960 0.007 0.000 0.634 359 G HA3 -0.168 3.796 3.960 0.007 0.000 0.634 359 G C 0.497 175.398 174.900 0.002 0.000 1.267 359 G CA -0.160 44.926 45.100 -0.022 0.000 1.008 359 G HN 0.269 nan 8.290 nan 0.000 0.497 360 T N -1.797 112.766 114.554 0.016 0.000 2.951 360 T HA 0.166 4.521 4.350 0.007 0.000 0.268 360 T C 2.060 176.776 174.700 0.027 0.000 1.073 360 T CA 1.931 64.050 62.100 0.031 0.000 1.134 360 T CB -0.857 68.031 68.868 0.032 0.000 0.884 360 T HN 2.744 nan 8.240 nan 0.000 0.479 361 T N 0.693 115.258 114.554 0.018 0.000 3.538 361 T HA -0.214 4.141 4.350 0.007 0.000 0.385 361 T C 0.350 175.065 174.700 0.024 0.000 0.766 361 T CA 0.008 62.119 62.100 0.018 0.000 1.906 361 T CB -2.694 66.183 68.868 0.015 0.000 1.760 361 T HN 1.169 nan 8.240 nan 0.000 0.678 362 A N 1.402 124.237 122.820 0.025 0.000 2.561 362 A HA 0.572 4.897 4.320 0.007 0.000 0.234 362 A C 0.853 178.457 177.584 0.034 0.000 1.055 362 A CA 0.208 52.262 52.037 0.029 0.000 0.756 362 A CB -0.148 18.868 19.000 0.027 0.000 0.986 362 A HN 1.644 nan 8.150 nan 0.000 0.505 363 I N -1.560 119.035 120.570 0.041 0.000 2.969 363 I HA 0.631 4.806 4.170 0.007 0.000 0.307 363 I C -0.344 175.815 176.117 0.069 0.000 1.149 363 I CA -0.738 60.597 61.300 0.057 0.000 1.008 363 I CB 2.282 40.323 38.000 0.069 0.000 1.232 363 I HN 0.366 nan 8.210 nan 0.000 0.435 364 T N 3.152 117.750 114.554 0.073 0.000 2.780 364 T HA 0.341 4.696 4.350 0.007 0.000 0.294 364 T C -1.154 173.618 174.700 0.120 0.000 0.949 364 T CA 0.236 62.378 62.100 0.070 0.000 1.074 364 T CB 0.136 69.026 68.868 0.036 0.000 0.910 364 T HN 0.470 nan 8.240 nan 0.000 0.501 365 Y N 2.302 122.585 120.300 -0.028 0.000 2.409 365 Y HA 0.515 5.070 4.550 0.008 0.000 0.343 365 Y C -0.254 175.598 175.900 -0.079 0.000 0.973 365 Y CA -0.750 57.323 58.100 -0.046 0.000 1.064 365 Y CB 1.638 40.069 38.460 -0.050 0.000 1.207 365 Y HN 0.537 nan 8.280 nan 0.000 0.452 366 T N 5.173 119.192 114.554 -0.891 0.000 2.807 366 T HA 0.251 4.606 4.350 0.007 0.000 0.279 366 T C -1.044 173.051 174.700 -1.008 0.000 0.993 366 T CA -0.432 61.245 62.100 -0.705 0.000 0.970 366 T CB 0.444 69.066 68.868 -0.410 0.000 0.950 366 T HN 0.729 nan 8.240 nan 0.000 0.441 367 c N 3.761 121.894 118.600 -0.778 0.000 2.459 367 c HA 0.140 4.714 4.570 0.007 0.000 0.358 367 c C 1.485 175.157 174.090 -0.696 0.000 1.162 367 c CA -0.523 55.313 56.329 -0.823 0.000 1.559 367 c CB -1.443 40.235 42.510 -1.387 0.000 2.132 367 c HN 0.853 nan 8.230 nan 0.000 0.536 368 D N 1.615 121.767 120.400 -0.414 0.000 2.271 368 D HA 0.037 4.681 4.640 0.007 0.000 0.206 368 D C 0.209 176.436 176.300 -0.122 0.000 0.967 368 D CA 1.093 54.960 54.000 -0.221 0.000 0.867 368 D CB 0.322 41.023 40.800 -0.165 0.000 0.960 368 D HN 0.602 nan 8.370 nan 0.000 0.509 369 N N -1.058 117.577 118.700 -0.109 0.000 2.242 369 N HA 0.216 4.960 4.740 0.007 0.000 0.292 369 N C -1.068 174.459 175.510 0.028 0.000 1.125 369 N CA -0.614 52.406 53.050 -0.050 0.000 0.783 369 N CB 1.551 40.035 38.487 -0.004 0.000 1.558 369 N HN -0.119 nan 8.380 nan 0.000 0.472 370 Y N 0.103 120.545 120.300 0.237 0.000 2.652 370 Y HA -0.102 4.453 4.550 0.007 0.000 0.344 370 Y C 1.525 177.472 175.900 0.079 0.000 1.254 370 Y CA 0.200 58.412 58.100 0.186 0.000 1.480 370 Y CB 0.464 38.969 38.460 0.074 0.000 1.345 370 Y HN 0.675 nan 8.280 nan 0.000 0.617 371 D N 0.304 120.832 120.400 0.214 0.000 2.182 371 D HA -0.194 4.450 4.640 0.007 0.000 0.201 371 D C 1.912 178.228 176.300 0.027 0.000 0.986 371 D CA 1.882 55.920 54.000 0.063 0.000 0.847 371 D CB 0.005 40.786 40.800 -0.031 0.000 0.942 371 D HN 0.534 nan 8.370 nan 0.000 0.467 372 S N -1.576 114.149 115.700 0.043 0.000 2.489 372 S HA -0.015 4.460 4.470 0.007 0.000 0.228 372 S C 0.566 175.184 174.600 0.031 0.000 0.995 372 S CA 0.881 59.076 58.200 -0.008 0.000 0.934 372 S CB 0.415 63.580 63.200 -0.058 0.000 0.771 372 S HN 0.230 nan 8.310 nan 0.000 0.522 373 D N -0.763 119.688 120.400 0.086 0.000 2.932 373 D HA -0.090 4.554 4.640 0.007 0.000 0.167 373 D C -0.517 175.836 176.300 0.089 0.000 0.726 373 D CA 0.800 54.840 54.000 0.068 0.000 0.857 373 D CB -1.380 39.441 40.800 0.035 0.000 1.392 373 D HN 0.445 nan 8.370 nan 0.000 0.526 374 E N 1.488 121.779 120.200 0.151 0.000 2.408 374 E HA 0.326 4.681 4.350 0.007 0.000 0.259 374 E C 0.258 176.925 176.600 0.110 0.000 1.110 374 E CA 0.013 56.508 56.400 0.158 0.000 0.929 374 E CB 0.528 30.363 29.700 0.225 0.000 0.971 374 E HN 0.036 nan 8.360 nan 0.000 0.438 375 E N 0.940 121.167 120.200 0.045 0.000 2.415 375 E HA 0.004 4.359 4.350 0.007 0.000 0.263 375 E C -1.260 175.215 176.600 -0.208 0.000 0.995 375 E CA 0.151 56.527 56.400 -0.040 0.000 0.915 375 E CB 0.170 29.864 29.700 -0.011 0.000 0.951 375 E HN 0.378 nan 8.360 nan 0.000 0.449 376 F N 4.116 123.759 119.950 -0.513 0.000 2.444 376 F HA 0.151 4.682 4.527 0.007 0.000 0.360 376 F C 1.144 176.729 175.800 -0.358 0.000 1.106 376 F CA 0.221 57.711 58.000 -0.850 0.000 1.170 376 F CB 0.709 39.304 39.000 -0.674 0.000 1.113 376 F HN 0.565 nan 8.300 nan 0.000 0.521 377 T N 2.409 116.757 114.554 -0.343 0.000 3.010 377 T HA 0.278 4.633 4.350 0.007 0.000 0.257 377 T C 0.001 174.632 174.700 -0.115 0.000 1.020 377 T CA -0.303 61.739 62.100 -0.096 0.000 0.938 377 T CB -0.066 68.785 68.868 -0.028 0.000 1.049 377 T HN 0.733 nan 8.240 nan 0.000 0.522 378 R N -1.233 119.015 120.500 -0.419 0.000 3.466 378 R HA 0.536 4.881 4.340 0.007 0.000 0.262 378 R C -0.419 175.579 176.300 -0.503 0.000 0.997 378 R CA -0.594 55.355 56.100 -0.251 0.000 0.978 378 R CB 0.064 30.316 30.300 -0.080 0.000 1.256 378 R HN 0.499 nan 8.270 nan 0.000 0.536 379 G N 0.370 109.119 108.800 -0.085 0.000 2.334 379 G HA2 0.303 4.268 3.960 0.007 0.000 0.249 379 G HA3 0.303 4.268 3.960 0.007 0.000 0.249 379 G C -1.531 173.582 174.900 0.355 0.000 1.327 379 G CA -0.226 44.941 45.100 0.111 0.000 0.979 379 G HN 0.820 nan 8.290 nan 0.000 0.471 380 c N 0.027 118.852 118.600 0.375 0.000 2.707 380 c HA 0.852 5.426 4.570 0.007 0.000 0.313 380 c C 0.329 174.436 174.090 0.029 0.000 1.209 380 c CA -0.430 55.944 56.329 0.075 0.000 1.635 380 c CB 1.268 43.665 42.510 -0.188 0.000 2.206 380 c HN 0.886 nan 8.230 nan 0.000 0.485 381 M N 2.038 121.507 119.600 -0.219 0.000 2.300 381 M HA 0.530 5.014 4.480 0.007 0.000 0.348 381 M C -1.918 174.164 176.300 -0.362 0.000 1.151 381 M CA 0.043 55.254 55.300 -0.149 0.000 1.046 381 M CB 0.895 33.449 32.600 -0.076 0.000 1.647 381 M HN 0.809 nan 8.290 nan 0.000 0.451 382 W N 3.382 124.712 121.300 0.050 0.000 2.785 382 W HA 0.492 5.156 4.660 0.007 0.000 0.333 382 W C -0.726 175.920 176.519 0.212 0.000 1.062 382 W CA -0.431 56.982 57.345 0.113 0.000 1.233 382 W CB 1.399 30.871 29.460 0.019 0.000 1.413 382 W HN 0.510 nan 8.180 nan 0.000 0.489 383 Q N 2.499 122.583 119.800 0.474 0.000 2.342 383 Q HA 0.526 4.871 4.340 0.007 0.000 0.267 383 Q C -0.974 175.199 176.000 0.290 0.000 1.038 383 Q CA -1.122 54.878 55.803 0.328 0.000 0.832 383 Q CB 2.031 30.842 28.738 0.121 0.000 1.323 383 Q HN 0.591 nan 8.270 nan 0.000 0.448 384 L N 2.676 123.899 121.223 0.001 0.000 2.461 384 L HA 0.504 4.848 4.340 0.007 0.000 0.272 384 L C -1.172 175.481 176.870 -0.361 0.000 1.197 384 L CA 0.669 55.194 54.840 -0.524 0.000 0.836 384 L CB 0.974 42.598 42.059 -0.725 0.000 1.105 384 L HN 0.700 nan 8.230 nan 0.000 0.477 385 A N 6.102 128.701 122.820 -0.368 0.000 2.359 385 A HA 0.729 5.054 4.320 0.007 0.000 0.303 385 A C -1.223 176.237 177.584 -0.207 0.000 1.066 385 A CA -0.564 51.342 52.037 -0.219 0.000 0.730 385 A CB 0.854 19.803 19.000 -0.083 0.000 1.211 385 A HN 0.493 nan 8.150 nan 0.000 0.439 386 I N 2.156 122.653 120.570 -0.121 0.000 2.406 386 I HA 0.424 4.598 4.170 0.007 0.000 0.290 386 I C 0.047 176.201 176.117 0.061 0.000 0.999 386 I CA -0.201 61.092 61.300 -0.011 0.000 1.124 386 I CB 1.488 39.558 38.000 0.117 0.000 1.289 386 I HN 0.930 nan 8.210 nan 0.000 0.441 387 E N 4.709 124.934 120.200 0.041 0.000 2.234 387 E HA 0.671 5.025 4.350 0.007 0.000 0.266 387 E C -1.376 175.262 176.600 0.063 0.000 0.877 387 E CA -0.446 55.992 56.400 0.064 0.000 0.758 387 E CB 2.561 32.297 29.700 0.059 0.000 1.170 387 E HN 0.541 nan 8.360 nan 0.000 0.415 388 T N 1.688 116.299 114.554 0.095 0.000 2.843 388 T HA 0.486 4.840 4.350 0.007 0.000 0.302 388 T C -1.316 173.509 174.700 0.208 0.000 1.232 388 T CA -0.408 61.782 62.100 0.151 0.000 1.009 388 T CB 2.036 70.999 68.868 0.157 0.000 1.254 388 T HN 0.434 nan 8.240 nan 0.000 0.504 389 T N 2.528 117.191 114.554 0.181 0.000 2.848 389 T HA 0.403 4.757 4.350 0.007 0.000 0.285 389 T C -0.779 173.800 174.700 -0.201 0.000 0.995 389 T CA -0.604 61.521 62.100 0.041 0.000 0.970 389 T CB 1.525 70.407 68.868 0.023 0.000 0.976 389 T HN 0.651 nan 8.240 nan 0.000 0.441 390 E N 2.940 122.757 120.200 -0.638 0.000 2.217 390 E HA 0.141 4.495 4.350 0.007 0.000 0.279 390 E C 0.705 177.024 176.600 -0.469 0.000 1.068 390 E CA -0.238 55.484 56.400 -1.130 0.000 0.882 390 E CB 0.748 29.665 29.700 -1.305 0.000 1.039 390 E HN 0.376 nan 8.360 nan 0.000 0.418 391 V N 6.065 125.777 119.914 -0.336 0.000 2.427 391 V HA -0.275 3.849 4.120 0.007 0.000 0.248 391 V C 2.310 178.333 176.094 -0.118 0.000 1.051 391 V CA 2.267 64.480 62.300 -0.145 0.000 1.048 391 V CB -0.566 31.221 31.823 -0.061 0.000 0.666 391 V HN 0.715 nan 8.190 nan 0.000 0.456 392 K N 1.448 121.770 120.400 -0.130 0.000 2.211 392 K HA -0.135 4.190 4.320 0.007 0.000 0.203 392 K C 1.975 178.527 176.600 -0.079 0.000 1.050 392 K CA 1.911 58.150 56.287 -0.080 0.000 0.945 392 K CB -0.346 32.121 32.500 -0.054 0.000 0.732 392 K HN 0.570 nan 8.250 nan 0.000 0.451 393 S N -0.889 114.744 115.700 -0.112 0.000 2.505 393 S HA 0.241 4.715 4.470 0.007 0.000 0.216 393 S C 1.488 176.035 174.600 -0.089 0.000 1.018 393 S CA 0.156 58.298 58.200 -0.096 0.000 0.911 393 S CB 0.327 63.461 63.200 -0.109 0.000 0.818 393 S HN 0.583 nan 8.310 nan 0.000 0.497 394 G N 1.632 110.373 108.800 -0.098 0.000 2.166 394 G HA2 -0.219 3.746 3.960 0.007 0.000 0.260 394 G HA3 -0.219 3.746 3.960 0.007 0.000 0.260 394 G C -0.580 174.290 174.900 -0.050 0.000 0.986 394 G CA 0.323 45.382 45.100 -0.068 0.000 0.683 394 G HN 0.566 nan 8.290 nan 0.000 0.527 395 D N 0.071 120.432 120.400 -0.064 0.000 2.343 395 D HA 0.400 5.045 4.640 0.007 0.000 0.255 395 D C 0.662 177.046 176.300 0.141 0.000 1.187 395 D CA -0.342 53.653 54.000 -0.010 0.000 0.875 395 D CB 1.382 42.106 40.800 -0.127 0.000 1.136 395 D HN 0.221 nan 8.370 nan 0.000 0.469 396 L N 3.265 124.579 121.223 0.152 0.000 2.367 396 L HA 0.284 4.629 4.340 0.007 0.000 0.275 396 L C -0.795 176.299 176.870 0.373 0.000 1.129 396 L CA -0.127 54.834 54.840 0.202 0.000 0.839 396 L CB 0.634 42.772 42.059 0.132 0.000 1.133 396 L HN 0.342 nan 8.230 nan 0.000 0.453 397 L N 5.682 127.098 121.223 0.322 0.000 2.313 397 L HA 0.669 5.014 4.340 0.007 0.000 0.283 397 L C -1.234 175.744 176.870 0.181 0.000 1.013 397 L CA -0.497 54.498 54.840 0.258 0.000 0.816 397 L CB 1.642 43.675 42.059 -0.043 0.000 1.236 397 L HN 0.411 nan 8.230 nan 0.000 0.419 398 V N 4.195 124.237 119.914 0.213 0.000 2.444 398 V HA 0.347 4.471 4.120 0.007 0.000 0.294 398 V C -1.247 175.021 176.094 0.291 0.000 1.022 398 V CA -0.443 61.975 62.300 0.197 0.000 0.850 398 V CB 1.533 33.449 31.823 0.156 0.000 0.992 398 V HN 0.787 nan 8.190 nan 0.000 0.426 399 W N 5.972 127.316 121.300 0.072 0.000 2.471 399 W HA 0.548 5.212 4.660 0.007 0.000 0.318 399 W C -0.467 176.098 176.519 0.077 0.000 1.034 399 W CA -1.191 56.233 57.345 0.131 0.000 1.224 399 W CB 1.375 30.960 29.460 0.208 0.000 1.335 399 W HN 0.520 nan 8.180 nan 0.000 0.452 400 N N 8.953 127.622 118.700 -0.050 0.000 2.800 400 N HA 0.208 4.953 4.740 0.007 0.000 0.240 400 N C -2.631 172.682 175.510 -0.329 0.000 1.096 400 N CA -1.198 51.708 53.050 -0.239 0.000 0.877 400 N CB 1.410 39.868 38.487 -0.048 0.000 1.138 400 N HN 0.196 nan 8.380 nan 0.000 0.509 401 P HA 0.058 nan 4.420 nan 0.000 0.273 401 P C -0.359 176.820 177.300 -0.202 0.000 1.250 401 P CA -0.177 62.690 63.100 -0.388 0.000 0.793 401 P CB 1.072 32.383 31.700 -0.648 0.000 1.011 402 Q N 0.389 120.133 119.800 -0.092 0.000 3.254 402 Q HA 0.312 4.656 4.340 0.007 0.000 0.315 402 Q C -0.320 175.595 176.000 -0.142 0.000 1.405 402 Q CA 0.123 55.868 55.803 -0.097 0.000 0.966 402 Q CB -0.754 27.951 28.738 -0.056 0.000 1.706 402 Q HN 0.381 nan 8.270 nan 0.000 0.525 403 I N 0.806 121.281 120.570 -0.159 0.000 2.410 403 I HA 0.386 4.560 4.170 0.007 0.000 0.286 403 I C -0.608 175.514 176.117 0.009 0.000 1.009 403 I CA -0.878 60.333 61.300 -0.148 0.000 1.111 403 I CB 1.689 39.550 38.000 -0.232 0.000 1.262 403 I HN -0.023 nan 8.210 nan 0.000 0.443 404 V N 6.138 126.029 119.914 -0.039 0.000 2.914 404 V HA 0.514 4.638 4.120 0.007 0.000 0.314 404 V C -0.438 175.620 176.094 -0.059 0.000 1.084 404 V CA -0.872 61.432 62.300 0.007 0.000 0.963 404 V CB 2.675 34.365 31.823 -0.221 0.000 1.025 404 V HN 0.593 nan 8.190 nan 0.000 0.432 405 K N 1.508 121.852 120.400 -0.093 0.000 2.397 405 K HA 0.612 4.936 4.320 0.007 0.000 0.253 405 K C -1.569 175.096 176.600 0.110 0.000 0.932 405 K CA -0.442 55.751 56.287 -0.158 0.000 0.795 405 K CB 1.950 34.098 32.500 -0.586 0.000 1.159 405 K HN 0.676 nan 8.250 nan 0.000 0.424 406 c N 2.486 121.184 118.600 0.163 0.000 2.307 406 c HA 0.578 5.153 4.570 0.007 0.000 0.340 406 c C 0.647 175.022 174.090 0.474 0.000 1.275 406 c CA -0.469 56.056 56.329 0.326 0.000 1.811 406 c CB -0.049 42.581 42.510 0.200 0.000 2.372 406 c HN 0.871 nan 8.230 nan 0.000 0.531 407 T N 0.245 115.155 114.554 0.593 0.000 2.864 407 T HA 0.449 4.803 4.350 0.007 0.000 0.289 407 T C 0.430 175.351 174.700 0.368 0.000 1.082 407 T CA -0.748 61.600 62.100 0.413 0.000 1.009 407 T CB 1.287 70.260 68.868 0.174 0.000 1.234 407 T HN 0.613 nan 8.240 nan 0.000 0.526 408 R N -0.110 120.354 120.500 -0.059 0.000 2.310 408 R HA 0.281 4.625 4.340 0.007 0.000 0.202 408 R C 0.488 176.775 176.300 -0.023 0.000 0.933 408 R CA -0.019 55.963 56.100 -0.196 0.000 1.054 408 R CB -0.074 29.861 30.300 -0.608 0.000 0.985 408 R HN 0.602 nan 8.270 nan 0.000 0.489 409 S N -0.989 114.767 115.700 0.093 0.000 2.578 409 S HA 0.235 4.709 4.470 0.007 0.000 0.301 409 S C 0.014 174.793 174.600 0.299 0.000 1.091 409 S CA -0.818 57.458 58.200 0.126 0.000 1.032 409 S CB 1.621 64.855 63.200 0.056 0.000 1.064 409 S HN 0.256 nan 8.310 nan 0.000 0.508 410 N N 0.929 119.774 118.700 0.241 0.000 2.515 410 N HA 0.098 4.842 4.740 0.007 0.000 0.185 410 N C -0.197 175.580 175.510 0.445 0.000 1.109 410 N CA 0.463 53.710 53.050 0.328 0.000 0.903 410 N CB 0.236 38.827 38.487 0.173 0.000 0.969 410 N HN 0.406 nan 8.380 nan 0.000 0.450 411 T N 0.685 115.396 114.554 0.262 0.000 2.856 411 T HA 0.503 4.858 4.350 0.007 0.000 0.292 411 T C 0.323 174.864 174.700 -0.266 0.000 0.980 411 T CA -0.761 61.387 62.100 0.080 0.000 1.091 411 T CB 1.295 70.165 68.868 0.002 0.000 0.936 411 T HN 0.164 nan 8.240 nan 0.000 0.503 412 A N 5.098 127.581 122.820 -0.562 0.000 2.520 412 A HA 0.403 4.728 4.320 0.007 0.000 0.235 412 A C -2.108 174.985 177.584 -0.817 0.000 1.065 412 A CA -1.076 50.188 52.037 -1.289 0.000 0.764 412 A CB -0.593 18.067 19.000 -0.566 0.000 1.002 412 A HN 0.518 nan 8.150 nan 0.000 0.502 413 P HA 0.065 nan 4.420 nan 0.000 0.264 413 P C 0.861 178.058 177.300 -0.171 0.000 1.183 413 P CA 0.815 63.520 63.100 -0.659 0.000 0.763 413 P CB 0.458 31.494 31.700 -1.106 0.000 0.807 414 G N 1.180 109.945 108.800 -0.059 0.000 3.262 414 G HA2 0.134 4.098 3.960 0.007 0.000 0.228 414 G HA3 0.134 4.098 3.960 0.007 0.000 0.228 414 G C -0.255 174.847 174.900 0.336 0.000 1.197 414 G CA 0.052 45.247 45.100 0.158 0.000 0.819 414 G HN 0.502 nan 8.290 nan 0.000 0.531 415 c N 0.245 118.958 118.600 0.189 0.000 2.498 415 c HA 0.798 5.373 4.570 0.007 0.000 0.316 415 c C 0.797 174.625 174.090 -0.437 0.000 1.209 415 c CA -1.172 55.138 56.329 -0.033 0.000 1.518 415 c CB 0.940 43.380 42.510 -0.117 0.000 2.147 415 c HN 0.543 nan 8.230 nan 0.000 0.483 416 A N 4.815 127.178 122.820 -0.762 0.000 2.406 416 A HA 0.597 4.922 4.320 0.007 0.000 0.243 416 A C -2.146 175.326 177.584 -0.186 0.000 1.082 416 A CA -0.595 50.889 52.037 -0.921 0.000 0.786 416 A CB -0.333 18.360 19.000 -0.512 0.000 1.029 416 A HN 0.719 nan 8.150 nan 0.000 0.495 417 P HA 0.114 nan 4.420 nan 0.000 0.268 417 P C -0.268 177.071 177.300 0.064 0.000 1.208 417 P CA 0.466 63.563 63.100 -0.004 0.000 0.777 417 P CB -0.028 31.566 31.700 -0.177 0.000 0.875 418 F N -2.544 117.411 119.950 0.009 0.000 2.953 418 F HA -0.234 4.297 4.527 0.008 0.000 0.292 418 F C 0.990 176.778 175.800 -0.020 0.000 0.747 418 F CA 1.486 59.482 58.000 -0.008 0.000 1.222 418 F CB -2.642 36.353 39.000 -0.009 0.000 1.457 418 F HN 0.490 nan 8.300 nan 0.000 0.383 419 T N -2.721 111.865 114.554 0.053 0.000 2.916 419 T HA 0.641 4.996 4.350 0.007 0.000 0.292 419 T C -0.762 173.912 174.700 -0.044 0.000 1.064 419 T CA -1.047 61.060 62.100 0.011 0.000 1.011 419 T CB 2.971 71.836 68.868 -0.004 0.000 1.152 419 T HN 0.269 nan 8.240 nan 0.000 0.510 420 K N 0.671 121.039 120.400 -0.054 0.000 2.244 420 K HA 0.552 4.877 4.320 0.007 0.000 0.260 420 K C -0.679 175.838 176.600 -0.138 0.000 0.951 420 K CA -0.847 55.389 56.287 -0.086 0.000 0.826 420 K CB 1.013 33.476 32.500 -0.061 0.000 1.108 420 K HN 0.828 nan 8.250 nan 0.000 0.433 421 c N 3.620 122.119 118.600 -0.168 0.000 2.634 421 c HA 0.091 4.666 4.570 0.007 0.000 0.418 421 c C 1.675 175.595 174.090 -0.283 0.000 1.373 421 c CA -0.187 56.005 56.329 -0.227 0.000 1.756 421 c CB -0.341 42.050 42.510 -0.198 0.000 2.589 421 c HN 0.957 nan 8.230 nan 0.000 0.602 422 A N 3.534 126.051 122.820 -0.506 0.000 2.081 422 A HA 0.089 4.414 4.320 0.007 0.000 0.214 422 A C 0.796 178.073 177.584 -0.513 0.000 1.158 422 A CA 0.861 52.503 52.037 -0.658 0.000 0.724 422 A CB -0.178 17.956 19.000 -1.443 0.000 0.826 422 A HN 0.962 nan 8.150 nan 0.000 0.463 423 N N -1.857 116.586 118.700 -0.428 0.000 2.697 423 N HA 0.279 5.024 4.740 0.007 0.000 0.272 423 N C -0.155 175.237 175.510 -0.197 0.000 1.381 423 N CA -0.431 52.488 53.050 -0.218 0.000 0.797 423 N CB 0.484 38.919 38.487 -0.087 0.000 1.523 423 N HN 0.000 nan 8.380 nan 0.000 0.518 424 E N -0.490 119.576 120.200 -0.223 0.000 2.077 424 E HA -0.129 4.226 4.350 0.007 0.000 0.193 424 E C 0.102 176.483 176.600 -0.365 0.000 0.989 424 E CA 1.459 57.606 56.400 -0.421 0.000 0.800 424 E CB -0.037 29.248 29.700 -0.693 0.000 0.746 424 E HN 0.537 nan 8.360 nan 0.000 0.452 425 D N -0.425 119.830 120.400 -0.243 0.000 2.348 425 D HA -0.067 4.578 4.640 0.007 0.000 0.216 425 D C 0.347 176.567 176.300 -0.134 0.000 0.970 425 D CA 0.415 54.321 54.000 -0.157 0.000 0.889 425 D CB -0.067 40.675 40.800 -0.098 0.000 0.912 425 D HN 0.129 nan 8.370 nan 0.000 0.524 426 c N 1.390 119.897 118.600 -0.155 0.000 4.234 426 c HA -0.169 4.406 4.570 0.007 0.000 0.308 426 c C 1.879 175.904 174.090 -0.108 0.000 1.286 426 c CA 0.848 57.072 56.329 -0.175 0.000 2.102 426 c CB -2.519 39.854 42.510 -0.228 0.000 1.311 426 c HN 0.510 nan 8.230 nan 0.000 0.689 427 T N -1.687 112.857 114.554 -0.018 0.000 3.044 427 T HA 0.436 4.791 4.350 0.007 0.000 0.250 427 T C 0.261 175.100 174.700 0.231 0.000 1.081 427 T CA 0.865 63.021 62.100 0.092 0.000 1.040 427 T CB 0.019 68.961 68.868 0.125 0.000 0.962 427 T HN 1.519 nan 8.240 nan 0.000 0.506 428 F N -0.428 119.508 119.950 -0.023 0.000 2.754 428 F HA 0.786 5.317 4.527 0.007 0.000 0.320 428 F C -1.617 174.178 175.800 -0.007 0.000 1.156 428 F CA -1.875 56.124 58.000 -0.003 0.000 0.950 428 F CB 0.964 39.963 39.000 -0.001 0.000 1.388 428 F HN -0.064 nan 8.300 nan 0.000 0.485 429 c N 0.481 119.063 118.600 -0.030 0.000 2.898 429 c HA 0.904 5.478 4.570 0.007 0.000 0.304 429 c C 0.056 174.122 174.090 -0.039 0.000 1.237 429 c CA -0.095 56.173 56.329 -0.102 0.000 1.529 429 c CB 1.542 44.051 42.510 -0.001 0.000 2.021 429 c HN 1.087 nan 8.230 nan 0.000 0.474 430 T N -2.970 111.542 114.554 -0.070 0.000 2.773 430 T HA 0.569 4.923 4.350 0.007 0.000 0.278 430 T C -0.498 174.203 174.700 0.001 0.000 1.011 430 T CA -0.271 61.825 62.100 -0.008 0.000 1.014 430 T CB 0.879 69.734 68.868 -0.021 0.000 1.293 430 T HN 0.781 nan 8.240 nan 0.000 0.554 431 D N 0.750 121.162 120.400 0.020 0.000 2.686 431 D HA -0.143 4.502 4.640 0.007 0.000 0.235 431 D C 0.578 176.900 176.300 0.037 0.000 1.160 431 D CA 0.820 54.838 54.000 0.029 0.000 0.645 431 D CB -1.308 39.506 40.800 0.024 0.000 1.039 431 D HN 0.795 nan 8.370 nan 0.000 0.423 432 I N 0.000 120.594 120.570 0.040 0.000 2.984 432 I HA 0.000 4.174 4.170 0.007 0.000 0.288 432 I CA 0.000 61.326 61.300 0.044 0.000 1.566 432 I CB 0.000 38.030 38.000 0.050 0.000 1.214 432 I HN 0.000 nan 8.210 nan 0.000 0.494