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 2dqb_1_B DATA FIRST_RESID 2 DATA SEQUENCE RFSREALLEL EASRLAPYAQ KARDTRGRAH PEPESLYRTP YQKDRDRILH DATA SEQUENCE TTAFRRLEYK TQVLPXXXXX XYRTRLTHTL EVAQVSRSIA RALGLNEDLT DATA SEQUENCE EAIALSHDLG HPPFGHTGEH VLNALXQDHG GFEHNAQALR ILTHLEVRYP DATA SEQUENCE GFRGLNLTYE VLEGIXTHEX XXXXXXXXXX EGQGTLEAQV VDLSDAIAYA DATA SEQUENCE AHDLDDGFRA GLLHPEELKE VELLQALALE EXXXXXXXXE LDRRVLVRQL DATA SEQUENCE LGYFITAAIE ATHRRVEEAG VQSAEAVRRH PSRLAALGEE AEKALKALKA DATA SEQUENCE FLXERFYRHP EVLRERRKAE AVLEGLFAAY TRYPELLPRE VQAKIPEEGL DATA SEQUENCE ERAVCDYIAG XTDRFALEAY RRLSP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.365 176.300 0.109 0.000 0.893 2 R CA 0.000 56.175 56.100 0.125 0.000 0.921 2 R CB 0.000 30.399 30.300 0.165 0.000 0.687 3 F N 2.573 122.600 119.950 0.129 0.000 2.438 3 F HA 0.174 4.701 4.527 -0.001 0.000 0.360 3 F C 1.446 177.373 175.800 0.212 0.000 1.118 3 F CA 0.051 58.126 58.000 0.125 0.000 1.164 3 F CB 0.985 40.032 39.000 0.078 0.000 1.131 3 F HN 0.412 nan 8.300 nan 0.000 0.527 4 S N 4.286 120.119 115.700 0.220 0.000 2.634 4 S HA 0.226 4.695 4.470 -0.001 0.000 0.261 4 S C 1.613 176.266 174.600 0.089 0.000 1.271 4 S CA -0.771 57.485 58.200 0.094 0.000 0.985 4 S CB 1.101 64.280 63.200 -0.036 0.000 0.968 4 S HN 0.814 nan 8.310 nan 0.000 0.568 5 R N 0.701 121.202 120.500 0.001 0.000 2.091 5 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 5 R C 1.427 177.732 176.300 0.009 0.000 1.136 5 R CA 1.859 57.964 56.100 0.010 0.000 0.959 5 R CB -0.632 29.647 30.300 -0.035 0.000 0.856 5 R HN 0.760 nan 8.270 nan 0.000 0.437 6 E N 0.906 121.100 120.200 -0.010 0.000 2.077 6 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 6 E C 2.041 178.652 176.600 0.018 0.000 0.989 6 E CA 1.417 57.812 56.400 -0.008 0.000 0.800 6 E CB -0.418 29.267 29.700 -0.024 0.000 0.746 6 E HN 0.540 nan 8.360 nan 0.000 0.452 7 A N 1.382 124.226 122.820 0.040 0.000 1.858 7 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 7 A C 2.278 179.945 177.584 0.137 0.000 1.190 7 A CA 1.265 53.349 52.037 0.078 0.000 0.617 7 A CB -0.685 18.360 19.000 0.073 0.000 0.827 7 A HN 0.149 nan 8.150 nan 0.000 0.443 8 L N -0.105 121.215 121.223 0.162 0.000 2.043 8 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 8 L C 2.544 179.453 176.870 0.064 0.000 1.075 8 L CA 1.595 56.511 54.840 0.127 0.000 0.752 8 L CB -0.977 41.142 42.059 0.100 0.000 0.891 8 L HN 0.396 nan 8.230 nan 0.000 0.432 9 L N -1.175 120.069 121.223 0.035 0.000 2.042 9 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 9 L C 2.564 179.442 176.870 0.014 0.000 1.076 9 L CA 1.359 56.202 54.840 0.005 0.000 0.749 9 L CB -0.548 41.500 42.059 -0.018 0.000 0.893 9 L HN 0.283 nan 8.230 nan 0.000 0.432 10 E N 0.804 121.020 120.200 0.026 0.000 2.047 10 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 10 E C 2.206 178.826 176.600 0.033 0.000 0.987 10 E CA 1.215 57.629 56.400 0.024 0.000 0.799 10 E CB -0.211 29.503 29.700 0.024 0.000 0.752 10 E HN 0.336 nan 8.360 nan 0.000 0.449 11 L N 0.462 121.720 121.223 0.058 0.000 1.970 11 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 11 L C 2.712 179.599 176.870 0.029 0.000 1.071 11 L CA 2.037 56.911 54.840 0.057 0.000 0.751 11 L CB -0.781 41.329 42.059 0.085 0.000 0.889 11 L HN 0.328 nan 8.230 nan 0.000 0.432 12 E N 0.273 120.490 120.200 0.027 0.000 2.086 12 E HA -0.332 4.017 4.350 -0.001 0.000 0.205 12 E C 2.167 178.772 176.600 0.008 0.000 1.027 12 E CA 1.685 58.096 56.400 0.018 0.000 0.830 12 E CB -0.079 29.635 29.700 0.023 0.000 0.751 12 E HN 0.464 nan 8.360 nan 0.000 0.456 13 A N 0.544 123.369 122.820 0.008 0.000 1.896 13 A HA -0.300 4.020 4.320 -0.001 0.000 0.220 13 A C 2.299 179.878 177.584 -0.009 0.000 1.206 13 A CA 3.006 55.042 52.037 -0.001 0.000 0.647 13 A CB -0.868 18.132 19.000 0.001 0.000 0.828 13 A HN 0.485 nan 8.150 nan 0.000 0.455 14 S N -0.636 115.062 115.700 -0.004 0.000 2.548 14 S HA 0.029 4.498 4.470 -0.001 0.000 0.215 14 S C 1.661 176.251 174.600 -0.016 0.000 0.976 14 S CA 0.544 58.738 58.200 -0.010 0.000 0.908 14 S CB -0.122 63.077 63.200 -0.001 0.000 0.781 14 S HN 0.829 nan 8.310 nan 0.000 0.519 15 R N 0.890 121.382 120.500 -0.014 0.000 2.112 15 R HA 0.351 4.691 4.340 -0.001 0.000 0.216 15 R C 0.688 176.965 176.300 -0.038 0.000 1.080 15 R CA 0.027 56.115 56.100 -0.019 0.000 0.996 15 R CB -0.565 29.730 30.300 -0.008 0.000 0.902 15 R HN 0.291 nan 8.270 nan 0.000 0.449 16 L N 1.490 122.685 121.223 -0.046 0.000 2.475 16 L HA 0.390 4.729 4.340 -0.001 0.000 0.253 16 L C 0.581 177.360 176.870 -0.152 0.000 1.198 16 L CA -0.776 54.017 54.840 -0.079 0.000 0.814 16 L CB 0.536 42.562 42.059 -0.055 0.000 1.134 16 L HN 0.238 nan 8.230 nan 0.000 0.478 17 A N 1.706 124.363 122.820 -0.273 0.000 2.406 17 A HA 0.272 4.591 4.320 -0.001 0.000 0.243 17 A C -1.431 175.879 177.584 -0.457 0.000 1.082 17 A CA -0.984 50.755 52.037 -0.497 0.000 0.786 17 A CB -0.279 18.072 19.000 -1.081 0.000 1.029 17 A HN 0.657 nan 8.150 nan 0.000 0.495 18 P HA -0.181 nan 4.420 nan 0.000 0.218 18 P C 0.699 177.928 177.300 -0.119 0.000 1.149 18 P CA 1.688 64.681 63.100 -0.177 0.000 0.817 18 P CB -0.217 31.436 31.700 -0.080 0.000 0.785 19 Y N -0.953 119.348 120.300 0.003 0.000 2.519 19 Y HA 0.572 5.121 4.550 -0.001 0.000 0.311 19 Y C 0.841 176.744 175.900 0.004 0.000 1.207 19 Y CA -1.606 56.492 58.100 -0.004 0.000 1.289 19 Y CB -1.416 37.031 38.460 -0.021 0.000 1.059 19 Y HN -0.106 nan 8.280 nan 0.000 0.507 20 A N 0.832 123.643 122.820 -0.015 0.000 2.295 20 A HA 0.487 4.807 4.320 -0.001 0.000 0.318 20 A C -0.395 177.224 177.584 0.058 0.000 1.134 20 A CA -0.842 51.225 52.037 0.050 0.000 0.827 20 A CB 0.644 19.613 19.000 -0.052 0.000 1.136 20 A HN 0.406 nan 8.150 nan 0.000 0.493 21 Q N 0.595 120.445 119.800 0.083 0.000 2.296 21 Q HA 0.406 4.746 4.340 -0.001 0.000 0.262 21 Q C -1.082 175.003 176.000 0.141 0.000 0.981 21 Q CA 0.443 56.312 55.803 0.108 0.000 0.905 21 Q CB 0.437 29.242 28.738 0.111 0.000 1.186 21 Q HN 0.405 nan 8.270 nan 0.000 0.399 22 K N 2.909 123.379 120.400 0.117 0.000 2.213 22 K HA 0.480 4.799 4.320 -0.001 0.000 0.270 22 K C 0.355 177.011 176.600 0.093 0.000 1.002 22 K CA 0.201 56.544 56.287 0.094 0.000 0.868 22 K CB 1.537 34.058 32.500 0.034 0.000 1.093 22 K HN 0.704 nan 8.250 nan 0.000 0.454 23 A N 3.564 126.401 122.820 0.028 0.000 2.084 23 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 23 A C 1.845 179.325 177.584 -0.174 0.000 1.161 23 A CA 1.835 53.703 52.037 -0.283 0.000 0.653 23 A CB -0.508 18.184 19.000 -0.513 0.000 0.802 23 A HN 0.807 nan 8.150 nan 0.000 0.457 24 R N -0.659 119.794 120.500 -0.078 0.000 2.237 24 R HA -0.079 4.260 4.340 -0.001 0.000 0.219 24 R C 0.015 176.292 176.300 -0.040 0.000 1.080 24 R CA 1.603 57.669 56.100 -0.058 0.000 0.995 24 R CB -0.278 30.002 30.300 -0.034 0.000 0.875 24 R HN 0.329 nan 8.270 nan 0.000 0.462 25 D N 0.925 121.314 120.400 -0.019 0.000 2.363 25 D HA -0.006 4.633 4.640 -0.001 0.000 0.214 25 D C 0.066 176.361 176.300 -0.008 0.000 1.093 25 D CA 0.229 54.223 54.000 -0.011 0.000 0.837 25 D CB 0.473 41.276 40.800 0.005 0.000 0.948 25 D HN 0.147 nan 8.370 nan 0.000 0.507 26 T N 0.433 114.984 114.554 -0.004 0.000 2.934 26 T HA -0.078 4.271 4.350 -0.001 0.000 0.321 26 T C 1.306 175.996 174.700 -0.015 0.000 1.080 26 T CA 0.265 62.382 62.100 0.027 0.000 1.132 26 T CB 0.692 69.554 68.868 -0.009 0.000 1.039 26 T HN 0.031 nan 8.240 nan 0.000 0.543 27 R N 2.347 122.831 120.500 -0.027 0.000 2.313 27 R HA 0.249 4.588 4.340 -0.001 0.000 0.199 27 R C 1.451 177.750 176.300 -0.001 0.000 0.958 27 R CA 0.402 56.449 56.100 -0.089 0.000 1.047 27 R CB -0.388 29.730 30.300 -0.302 0.000 0.955 27 R HN 1.003 nan 8.270 nan 0.000 0.481 28 G N 1.432 110.255 108.800 0.037 0.000 2.725 28 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.220 28 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.220 28 G C -0.911 174.014 174.900 0.041 0.000 1.357 28 G CA -0.749 44.366 45.100 0.024 0.000 0.866 28 G HN 0.298 nan 8.290 nan 0.000 0.548 29 R N -0.070 120.422 120.500 -0.013 0.000 2.598 29 R HA 0.688 5.028 4.340 -0.001 0.000 0.279 29 R C 1.573 177.802 176.300 -0.119 0.000 0.984 29 R CA -0.235 55.831 56.100 -0.056 0.000 0.999 29 R CB 1.369 31.616 30.300 -0.087 0.000 1.114 29 R HN 1.024 nan 8.270 nan 0.000 0.493 30 A N 1.680 124.381 122.820 -0.199 0.000 1.908 30 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 30 A C 0.180 177.453 177.584 -0.520 0.000 1.181 30 A CA 1.306 53.121 52.037 -0.370 0.000 0.627 30 A CB -0.609 18.086 19.000 -0.508 0.000 0.818 30 A HN 0.707 nan 8.150 nan 0.000 0.445 31 H N -0.566 118.372 119.070 -0.220 0.000 2.472 31 H HA 0.435 4.991 4.556 -0.001 0.000 0.338 31 H C -2.512 172.718 175.328 -0.163 0.000 1.133 31 H CA -2.131 53.787 56.048 -0.216 0.000 1.216 31 H CB 0.579 30.105 29.762 -0.393 0.000 1.497 31 H HN 0.161 nan 8.280 nan 0.000 0.500 32 P HA -0.019 nan 4.420 nan 0.000 0.264 32 P C -0.549 176.778 177.300 0.046 0.000 1.193 32 P CA 0.288 63.404 63.100 0.027 0.000 0.763 32 P CB 1.048 32.774 31.700 0.044 0.000 0.810 33 E N 3.345 123.563 120.200 0.030 0.000 2.321 33 E HA 0.313 4.663 4.350 -0.001 0.000 0.281 33 E C -2.459 174.165 176.600 0.040 0.000 0.910 33 E CA -1.928 54.505 56.400 0.055 0.000 0.770 33 E CB 1.718 31.439 29.700 0.035 0.000 1.225 33 E HN 0.376 nan 8.360 nan 0.000 0.417 34 P HA 0.150 nan 4.420 nan 0.000 0.275 34 P C -0.923 176.392 177.300 0.024 0.000 1.227 34 P CA -0.273 62.845 63.100 0.030 0.000 0.781 34 P CB 0.834 32.554 31.700 0.034 0.000 0.906 35 E N 0.949 121.151 120.200 0.003 0.000 2.414 35 E HA 0.228 4.577 4.350 -0.001 0.000 0.263 35 E C 0.662 177.260 176.600 -0.004 0.000 1.000 35 E CA 0.186 56.582 56.400 -0.007 0.000 0.914 35 E CB 0.196 29.880 29.700 -0.027 0.000 0.948 35 E HN 0.520 nan 8.360 nan 0.000 0.444 36 S N 2.940 118.645 115.700 0.009 0.000 2.751 36 S HA 0.608 5.078 4.470 -0.001 0.000 0.310 36 S C 0.367 174.971 174.600 0.007 0.000 1.128 36 S CA -0.871 57.339 58.200 0.016 0.000 0.931 36 S CB 0.777 64.013 63.200 0.060 0.000 1.177 36 S HN 0.538 nan 8.310 nan 0.000 0.530 37 L N -1.051 120.191 121.223 0.032 0.000 6.476 37 L HA -0.296 4.043 4.340 -0.001 0.000 0.054 37 L C -0.082 176.764 176.870 -0.040 0.000 1.587 37 L CA 1.551 56.459 54.840 0.113 0.000 1.801 37 L CB -0.637 41.556 42.059 0.224 0.000 2.579 37 L HN 0.955 nan 8.230 nan 0.000 1.000 38 Y N -0.155 120.169 120.300 0.040 0.000 2.736 38 Y HA 0.391 4.940 4.550 -0.001 0.000 0.293 38 Y C 0.328 176.254 175.900 0.043 0.000 1.062 38 Y CA -0.314 57.815 58.100 0.048 0.000 1.247 38 Y CB 0.155 38.654 38.460 0.064 0.000 1.200 38 Y HN 0.168 nan 8.280 nan 0.000 0.552 39 R N -0.071 120.516 120.500 0.145 0.000 2.664 39 R HA 0.549 4.888 4.340 -0.001 0.000 0.286 39 R C 0.250 176.572 176.300 0.036 0.000 0.967 39 R CA -0.693 55.463 56.100 0.094 0.000 0.933 39 R CB 1.323 31.678 30.300 0.091 0.000 1.146 39 R HN 0.197 nan 8.270 nan 0.000 0.468 40 T N -1.153 113.409 114.554 0.014 0.000 2.899 40 T HA 0.199 4.549 4.350 -0.001 0.000 0.284 40 T C -1.873 172.772 174.700 -0.092 0.000 1.004 40 T CA -1.832 60.234 62.100 -0.057 0.000 1.043 40 T CB 1.403 70.228 68.868 -0.072 0.000 1.013 40 T HN 0.198 nan 8.240 nan 0.000 0.518 41 P HA -0.139 nan 4.420 nan 0.000 0.216 41 P C 0.804 178.068 177.300 -0.061 0.000 1.154 41 P CA 1.313 64.301 63.100 -0.186 0.000 0.865 41 P CB -0.153 31.350 31.700 -0.328 0.000 0.789 42 Y N -0.922 119.393 120.300 0.025 0.000 2.314 42 Y HA -0.069 4.480 4.550 -0.001 0.000 0.293 42 Y C 2.662 178.574 175.900 0.019 0.000 1.129 42 Y CA 0.395 58.508 58.100 0.021 0.000 1.201 42 Y CB -1.501 36.970 38.460 0.019 0.000 0.999 42 Y HN 0.065 nan 8.280 nan 0.000 0.541 43 Q N 0.708 120.594 119.800 0.144 0.000 2.096 43 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 43 Q C 2.359 178.409 176.000 0.084 0.000 0.982 43 Q CA 1.975 57.834 55.803 0.093 0.000 0.850 43 Q CB -0.053 28.726 28.738 0.068 0.000 0.901 43 Q HN 0.440 nan 8.270 nan 0.000 0.422 44 K N 0.029 120.479 120.400 0.083 0.000 2.026 44 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 44 K C 1.357 178.014 176.600 0.095 0.000 1.048 44 K CA 1.903 58.243 56.287 0.088 0.000 0.929 44 K CB 0.001 32.545 32.500 0.073 0.000 0.713 44 K HN 0.167 nan 8.250 nan 0.000 0.439 45 D N 0.088 120.550 120.400 0.103 0.000 2.104 45 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 45 D C 1.967 178.304 176.300 0.062 0.000 0.994 45 D CA 1.204 55.261 54.000 0.095 0.000 0.830 45 D CB -0.101 40.780 40.800 0.135 0.000 0.959 45 D HN 0.221 nan 8.370 nan 0.000 0.452 46 R N 0.608 121.140 120.500 0.053 0.000 2.094 46 R HA -0.159 4.180 4.340 -0.001 0.000 0.239 46 R C 1.515 177.786 176.300 -0.048 0.000 1.137 46 R CA 1.807 57.903 56.100 -0.007 0.000 0.943 46 R CB -0.140 30.161 30.300 0.002 0.000 0.850 46 R HN 0.053 nan 8.270 nan 0.000 0.433 47 D N -0.199 120.206 120.400 0.009 0.000 2.123 47 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 47 D C 2.057 178.406 176.300 0.082 0.000 0.992 47 D CA 1.272 55.291 54.000 0.032 0.000 0.833 47 D CB -0.137 40.734 40.800 0.119 0.000 0.954 47 D HN 0.312 nan 8.370 nan 0.000 0.455 48 R N 0.119 120.692 120.500 0.122 0.000 2.066 48 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 48 R C 2.614 178.979 176.300 0.108 0.000 1.131 48 R CA 0.630 56.837 56.100 0.179 0.000 0.955 48 R CB -0.309 30.089 30.300 0.163 0.000 0.851 48 R HN 0.242 nan 8.270 nan 0.000 0.432 49 I N 0.813 121.399 120.570 0.026 0.000 2.208 49 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 49 I C 1.903 177.932 176.117 -0.147 0.000 1.097 49 I CA 0.930 62.230 61.300 -0.000 0.000 1.363 49 I CB -0.208 37.786 38.000 -0.009 0.000 1.051 49 I HN 0.123 nan 8.210 nan 0.000 0.413 50 L N -0.039 120.934 121.223 -0.417 0.000 2.131 50 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 50 L C 2.280 178.886 176.870 -0.441 0.000 1.092 50 L CA 1.888 56.233 54.840 -0.826 0.000 0.759 50 L CB -1.605 39.940 42.059 -0.855 0.000 0.903 50 L HN 0.366 nan 8.230 nan 0.000 0.435 51 H N -0.842 118.205 119.070 -0.038 0.000 2.533 51 H HA 0.136 4.691 4.556 -0.001 0.000 0.271 51 H C 0.785 176.173 175.328 0.100 0.000 1.000 51 H CA 0.274 56.350 56.048 0.046 0.000 1.149 51 H CB -0.227 29.559 29.762 0.040 0.000 1.375 51 H HN 0.318 nan 8.280 nan 0.000 0.582 52 T N -2.117 112.562 114.554 0.208 0.000 2.868 52 T HA 0.070 4.420 4.350 -0.001 0.000 0.292 52 T C 1.553 176.377 174.700 0.206 0.000 1.028 52 T CA -0.318 61.904 62.100 0.202 0.000 1.059 52 T CB 1.590 70.575 68.868 0.195 0.000 0.991 52 T HN -0.046 nan 8.240 nan 0.000 0.531 53 T N 1.426 116.072 114.554 0.153 0.000 2.821 53 T HA 0.025 4.374 4.350 -0.001 0.000 0.267 53 T C 2.374 177.150 174.700 0.127 0.000 1.046 53 T CA 1.190 63.364 62.100 0.124 0.000 1.139 53 T CB -0.760 68.151 68.868 0.072 0.000 0.871 53 T HN 0.800 nan 8.240 nan 0.000 0.454 54 A N 1.020 123.918 122.820 0.130 0.000 1.883 54 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 54 A C 1.993 179.646 177.584 0.115 0.000 1.186 54 A CA 1.453 53.557 52.037 0.111 0.000 0.624 54 A CB -1.021 18.051 19.000 0.120 0.000 0.822 54 A HN 0.504 nan 8.150 nan 0.000 0.444 55 F N 0.542 120.532 119.950 0.067 0.000 2.134 55 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 55 F C 2.416 178.251 175.800 0.059 0.000 1.097 55 F CA 1.806 59.840 58.000 0.056 0.000 1.264 55 F CB -0.059 38.965 39.000 0.040 0.000 1.001 55 F HN 0.051 nan 8.300 nan 0.000 0.479 56 R N 0.660 121.296 120.500 0.228 0.000 2.120 56 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 56 R C 2.154 178.527 176.300 0.122 0.000 1.123 56 R CA 1.260 57.471 56.100 0.185 0.000 0.975 56 R CB -0.809 29.625 30.300 0.223 0.000 0.866 56 R HN 0.397 nan 8.270 nan 0.000 0.446 57 R N 0.479 121.033 120.500 0.091 0.000 2.280 57 R HA 0.065 4.405 4.340 -0.001 0.000 0.207 57 R C 2.266 178.573 176.300 0.012 0.000 1.043 57 R CA 0.361 56.534 56.100 0.121 0.000 1.006 57 R CB -0.255 30.081 30.300 0.061 0.000 0.885 57 R HN 0.198 nan 8.270 nan 0.000 0.467 58 L N 0.771 121.905 121.223 -0.148 0.000 2.079 58 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 58 L C 2.452 179.187 176.870 -0.226 0.000 1.081 58 L CA 1.431 56.136 54.840 -0.225 0.000 0.752 58 L CB -0.423 41.374 42.059 -0.437 0.000 0.896 58 L HN 0.258 nan 8.230 nan 0.000 0.433 59 E N -0.290 119.730 120.200 -0.300 0.000 2.338 59 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 59 E C 0.746 176.993 176.600 -0.589 0.000 1.007 59 E CA 0.923 57.045 56.400 -0.462 0.000 0.849 59 E CB 0.182 29.517 29.700 -0.609 0.000 0.774 59 E HN 0.549 nan 8.360 nan 0.000 0.506 60 Y N -0.196 120.071 120.300 -0.055 0.000 2.696 60 Y HA 0.369 4.918 4.550 -0.001 0.000 0.260 60 Y C -0.541 175.325 175.900 -0.057 0.000 1.165 60 Y CA -0.331 57.746 58.100 -0.037 0.000 1.189 60 Y CB 0.792 39.239 38.460 -0.020 0.000 1.180 60 Y HN -0.253 nan 8.280 nan 0.000 0.538 61 K N 0.410 120.811 120.400 0.002 0.000 2.507 61 K HA 0.420 4.740 4.320 -0.001 0.000 0.252 61 K C -0.535 176.034 176.600 -0.052 0.000 0.943 61 K CA -0.432 55.832 56.287 -0.039 0.000 0.808 61 K CB 1.855 34.324 32.500 -0.051 0.000 1.142 61 K HN -0.113 nan 8.250 nan 0.000 0.426 62 T N 2.114 116.644 114.554 -0.039 0.000 2.913 62 T HA 0.068 4.417 4.350 -0.001 0.000 0.297 62 T C -0.137 174.529 174.700 -0.057 0.000 1.029 62 T CA -0.210 61.871 62.100 -0.031 0.000 1.104 62 T CB 0.951 69.817 68.868 -0.003 0.000 0.964 62 T HN 0.377 nan 8.240 nan 0.000 0.532 63 Q N 2.105 121.869 119.800 -0.061 0.000 2.279 63 Q HA 0.462 4.801 4.340 -0.001 0.000 0.256 63 Q C 0.512 176.475 176.000 -0.061 0.000 0.937 63 Q CA 0.062 55.805 55.803 -0.100 0.000 0.933 63 Q CB 0.113 28.744 28.738 -0.179 0.000 1.189 63 Q HN 0.589 nan 8.270 nan 0.000 0.417 64 V N 1.606 121.467 119.914 -0.088 0.000 0.597 64 V HA -0.354 3.765 4.120 -0.001 0.000 0.092 64 V C 0.237 176.158 176.094 -0.289 0.000 1.770 64 V CA 1.478 63.625 62.300 -0.255 0.000 3.378 64 V CB -1.535 30.272 31.823 -0.027 0.000 0.663 64 V HN 0.653 nan 8.190 nan 0.000 0.683 65 L N 3.267 124.326 121.223 -0.274 0.000 2.421 65 L HA 0.512 4.852 4.340 -0.001 0.000 0.263 65 L C -1.678 175.102 176.870 -0.151 0.000 1.122 65 L CA -1.248 53.381 54.840 -0.352 0.000 0.804 65 L CB 0.396 42.005 42.059 -0.749 0.000 1.150 65 L HN 0.355 nan 8.230 nan 0.000 0.457 74 R N 0.490 121.061 120.500 0.119 0.000 2.490 74 R HA 0.611 4.950 4.340 -0.001 0.000 0.280 74 R C -0.005 176.303 176.300 0.013 0.000 1.077 74 R CA -0.238 55.879 56.100 0.029 0.000 1.065 74 R CB 0.937 31.230 30.300 -0.012 0.000 1.003 74 R HN 0.656 nan 8.270 nan 0.000 0.470 75 T N -0.129 114.409 114.554 -0.027 0.000 2.754 75 T HA 0.179 4.529 4.350 -0.001 0.000 0.286 75 T C 1.131 175.796 174.700 -0.058 0.000 0.997 75 T CA -0.771 61.295 62.100 -0.055 0.000 0.982 75 T CB 1.056 69.861 68.868 -0.105 0.000 1.027 75 T HN 0.680 nan 8.240 nan 0.000 0.529 76 R N -0.487 119.963 120.500 -0.082 0.000 2.189 76 R HA 0.038 4.377 4.340 -0.001 0.000 0.218 76 R C 2.116 178.371 176.300 -0.076 0.000 1.074 76 R CA 0.430 56.486 56.100 -0.073 0.000 0.991 76 R CB -0.521 29.721 30.300 -0.097 0.000 0.883 76 R HN 0.514 nan 8.270 nan 0.000 0.457 77 L N 0.567 121.702 121.223 -0.148 0.000 2.027 77 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 77 L C 1.888 178.706 176.870 -0.088 0.000 1.074 77 L CA 1.971 56.695 54.840 -0.193 0.000 0.745 77 L CB -0.755 41.159 42.059 -0.242 0.000 0.898 77 L HN -0.031 nan 8.230 nan 0.000 0.433 78 T N -1.626 112.883 114.554 -0.076 0.000 2.746 78 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 78 T C 1.779 176.438 174.700 -0.069 0.000 1.039 78 T CA 1.705 63.759 62.100 -0.077 0.000 1.142 78 T CB -0.374 68.436 68.868 -0.097 0.000 0.866 78 T HN 0.624 nan 8.240 nan 0.000 0.444 79 H N 0.583 119.586 119.070 -0.112 0.000 2.353 79 H HA -0.048 4.508 4.556 -0.001 0.000 0.300 79 H C 2.260 177.586 175.328 -0.004 0.000 1.090 79 H CA 1.918 57.915 56.048 -0.086 0.000 1.327 79 H CB -0.266 29.422 29.762 -0.123 0.000 1.383 79 H HN 0.179 nan 8.280 nan 0.000 0.508 80 T N 0.676 115.290 114.554 0.100 0.000 2.788 80 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 80 T C 2.124 176.870 174.700 0.076 0.000 1.044 80 T CA 1.373 63.549 62.100 0.128 0.000 1.139 80 T CB -0.199 68.737 68.868 0.115 0.000 0.867 80 T HN 0.252 nan 8.240 nan 0.000 0.454 81 L N 0.616 121.861 121.223 0.036 0.000 2.093 81 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 81 L C 2.747 179.613 176.870 -0.006 0.000 1.085 81 L CA 1.150 56.012 54.840 0.037 0.000 0.755 81 L CB -0.469 41.606 42.059 0.027 0.000 0.904 81 L HN 0.211 nan 8.230 nan 0.000 0.435 82 E N 0.501 120.663 120.200 -0.064 0.000 2.077 82 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 82 E C 2.106 178.679 176.600 -0.044 0.000 0.989 82 E CA 1.314 57.681 56.400 -0.055 0.000 0.800 82 E CB -0.183 29.463 29.700 -0.090 0.000 0.746 82 E HN 0.166 nan 8.360 nan 0.000 0.452 83 V N 0.867 120.722 119.914 -0.098 0.000 2.392 83 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 83 V C 2.354 178.439 176.094 -0.014 0.000 1.059 83 V CA 1.820 64.088 62.300 -0.053 0.000 1.051 83 V CB -0.939 30.884 31.823 0.001 0.000 0.658 83 V HN 0.470 nan 8.190 nan 0.000 0.455 84 A N -1.116 121.710 122.820 0.010 0.000 1.898 84 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 84 A C 2.212 179.801 177.584 0.009 0.000 1.181 84 A CA 1.383 53.430 52.037 0.017 0.000 0.620 84 A CB -0.379 18.648 19.000 0.046 0.000 0.819 84 A HN 0.504 nan 8.150 nan 0.000 0.442 85 Q N -0.305 119.502 119.800 0.012 0.000 2.046 85 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 85 Q C 2.325 178.336 176.000 0.019 0.000 0.975 85 Q CA 1.598 57.411 55.803 0.016 0.000 0.836 85 Q CB -0.674 28.076 28.738 0.021 0.000 0.896 85 Q HN 0.470 nan 8.270 nan 0.000 0.428 86 V N 1.519 121.446 119.914 0.021 0.000 2.515 86 V HA -0.210 3.909 4.120 -0.001 0.000 0.250 86 V C 2.435 178.539 176.094 0.017 0.000 1.058 86 V CA 1.922 64.239 62.300 0.027 0.000 1.064 86 V CB -0.658 31.184 31.823 0.032 0.000 0.675 86 V HN 0.416 nan 8.190 nan 0.000 0.461 87 S N 0.195 115.898 115.700 0.004 0.000 2.406 87 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 87 S C 2.034 176.635 174.600 0.001 0.000 1.030 87 S CA 0.497 58.695 58.200 -0.003 0.000 0.958 87 S CB -0.333 62.850 63.200 -0.027 0.000 0.811 87 S HN 0.530 nan 8.310 nan 0.000 0.489 88 R N 1.172 121.673 120.500 0.002 0.000 2.092 88 R HA 0.081 4.420 4.340 -0.001 0.000 0.231 88 R C 2.688 178.994 176.300 0.010 0.000 1.119 88 R CA 1.201 57.304 56.100 0.005 0.000 0.970 88 R CB -0.582 29.721 30.300 0.005 0.000 0.864 88 R HN 0.431 nan 8.270 nan 0.000 0.440 89 S N 0.826 116.534 115.700 0.013 0.000 2.348 89 S HA -0.090 4.380 4.470 -0.001 0.000 0.221 89 S C 1.908 176.519 174.600 0.018 0.000 1.033 89 S CA 1.145 59.354 58.200 0.016 0.000 1.010 89 S CB -0.104 63.108 63.200 0.020 0.000 0.891 89 S HN 0.182 nan 8.310 nan 0.000 0.442 90 I N 1.460 122.042 120.570 0.021 0.000 2.226 90 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 90 I C 2.703 178.839 176.117 0.032 0.000 1.100 90 I CA 1.157 62.472 61.300 0.026 0.000 1.374 90 I CB -0.581 37.435 38.000 0.026 0.000 1.057 90 I HN 0.321 nan 8.210 nan 0.000 0.413 91 A N 0.794 123.631 122.820 0.029 0.000 1.908 91 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 91 A C 2.466 180.074 177.584 0.039 0.000 1.181 91 A CA 1.860 53.919 52.037 0.038 0.000 0.627 91 A CB -0.668 18.346 19.000 0.024 0.000 0.818 91 A HN 0.366 nan 8.150 nan 0.000 0.445 92 R N -0.399 120.116 120.500 0.024 0.000 2.066 92 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 92 R C 2.105 178.417 176.300 0.020 0.000 1.131 92 R CA 1.283 57.394 56.100 0.018 0.000 0.955 92 R CB -0.394 29.911 30.300 0.009 0.000 0.851 92 R HN 0.412 nan 8.270 nan 0.000 0.432 93 A N 0.245 123.077 122.820 0.020 0.000 2.259 93 A HA -0.022 4.297 4.320 -0.001 0.000 0.212 93 A C 1.565 179.171 177.584 0.037 0.000 1.178 93 A CA 0.840 52.886 52.037 0.015 0.000 0.734 93 A CB -0.091 18.913 19.000 0.008 0.000 0.774 93 A HN 0.382 nan 8.150 nan 0.000 0.481 94 L N -2.403 118.862 121.223 0.071 0.000 2.966 94 L HA 0.296 4.635 4.340 -0.001 0.000 0.262 94 L C 1.437 178.398 176.870 0.152 0.000 1.165 94 L CA 0.417 55.345 54.840 0.147 0.000 0.978 94 L CB 0.412 42.575 42.059 0.173 0.000 1.337 94 L HN 0.456 nan 8.230 nan 0.000 0.563 95 G N 1.204 110.041 108.800 0.062 0.000 2.160 95 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 95 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 95 G C 0.223 175.120 174.900 -0.006 0.000 1.008 95 G CA 0.207 45.306 45.100 -0.000 0.000 0.724 95 G HN 0.223 nan 8.290 nan 0.000 0.514 96 L N -0.412 120.847 121.223 0.061 0.000 2.468 96 L HA 0.353 4.692 4.340 -0.001 0.000 0.254 96 L C 1.083 177.976 176.870 0.039 0.000 1.171 96 L CA -1.043 53.840 54.840 0.071 0.000 0.809 96 L CB 0.314 42.437 42.059 0.107 0.000 1.155 96 L HN 0.127 nan 8.230 nan 0.000 0.473 97 N N 1.219 119.945 118.700 0.043 0.000 2.406 97 N HA -0.065 4.675 4.740 -0.001 0.000 0.265 97 N C 0.631 176.157 175.510 0.027 0.000 1.203 97 N CA 0.417 53.497 53.050 0.050 0.000 0.945 97 N CB 0.854 39.392 38.487 0.085 0.000 1.165 97 N HN 0.605 nan 8.380 nan 0.000 0.485 98 E N 2.507 122.726 120.200 0.031 0.000 2.204 98 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 98 E C 0.223 176.834 176.600 0.018 0.000 0.989 98 E CA 0.885 57.295 56.400 0.018 0.000 0.824 98 E CB 0.382 30.092 29.700 0.017 0.000 0.756 98 E HN 0.556 nan 8.360 nan 0.000 0.477 99 D N 0.363 120.794 120.400 0.051 0.000 2.103 99 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 99 D C 1.951 178.253 176.300 0.002 0.000 0.978 99 D CA 0.518 54.562 54.000 0.074 0.000 0.829 99 D CB -0.206 40.701 40.800 0.178 0.000 0.981 99 D HN 0.171 nan 8.370 nan 0.000 0.464 100 L N 1.026 122.184 121.223 -0.109 0.000 2.046 100 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 100 L C 2.146 178.900 176.870 -0.193 0.000 1.077 100 L CA 1.800 56.414 54.840 -0.377 0.000 0.747 100 L CB -1.053 40.666 42.059 -0.567 0.000 0.896 100 L HN -0.050 nan 8.230 nan 0.000 0.432 101 T N -0.662 113.826 114.554 -0.110 0.000 2.684 101 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 101 T C 1.747 176.408 174.700 -0.065 0.000 1.036 101 T CA 1.785 63.840 62.100 -0.076 0.000 1.148 101 T CB -0.207 68.638 68.868 -0.038 0.000 0.863 101 T HN 0.520 nan 8.240 nan 0.000 0.436 102 E N 0.815 120.992 120.200 -0.039 0.000 2.047 102 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 102 E C 2.468 179.058 176.600 -0.018 0.000 0.987 102 E CA 0.932 57.321 56.400 -0.019 0.000 0.799 102 E CB -0.269 29.428 29.700 -0.005 0.000 0.752 102 E HN 0.438 nan 8.360 nan 0.000 0.449 103 A N 1.045 123.848 122.820 -0.029 0.000 1.917 103 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 103 A C 2.152 179.723 177.584 -0.022 0.000 1.182 103 A CA 1.684 53.709 52.037 -0.021 0.000 0.633 103 A CB -0.711 18.273 19.000 -0.028 0.000 0.819 103 A HN 0.380 nan 8.150 nan 0.000 0.448 104 I N -0.730 119.799 120.570 -0.069 0.000 2.353 104 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 104 I C 2.899 178.967 176.117 -0.083 0.000 1.119 104 I CA 0.876 62.117 61.300 -0.098 0.000 1.417 104 I CB -0.344 37.556 38.000 -0.167 0.000 1.078 104 I HN 0.340 nan 8.210 nan 0.000 0.421 105 A N 0.983 123.754 122.820 -0.081 0.000 1.969 105 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 105 A C 2.286 180.000 177.584 0.217 0.000 1.169 105 A CA 1.265 53.267 52.037 -0.059 0.000 0.635 105 A CB -0.652 18.319 19.000 -0.047 0.000 0.810 105 A HN 0.367 nan 8.150 nan 0.000 0.445 106 L N 0.056 121.387 121.223 0.180 0.000 2.109 106 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 106 L C 3.000 180.071 176.870 0.335 0.000 1.086 106 L CA 1.523 56.537 54.840 0.290 0.000 0.760 106 L CB -0.315 41.837 42.059 0.155 0.000 0.910 106 L HN 0.605 nan 8.230 nan 0.000 0.437 107 S N -1.241 114.594 115.700 0.224 0.000 2.404 107 S HA -0.126 4.344 4.470 -0.001 0.000 0.223 107 S C 0.982 175.684 174.600 0.170 0.000 1.040 107 S CA -0.135 58.176 58.200 0.184 0.000 0.957 107 S CB -0.795 62.467 63.200 0.103 0.000 0.826 107 S HN 0.614 nan 8.310 nan 0.000 0.491 108 H N 1.041 120.117 119.070 0.010 0.000 2.998 108 H HA 0.274 4.829 4.556 -0.001 0.000 0.353 108 H C 0.305 175.729 175.328 0.160 0.000 1.099 108 H CA 0.738 56.792 56.048 0.011 0.000 1.393 108 H CB 0.017 29.654 29.762 -0.208 0.000 1.343 108 H HN 0.175 nan 8.280 nan 0.000 0.609 109 D N 0.283 120.537 120.400 -0.244 0.000 2.653 109 D HA -0.189 4.450 4.640 -0.001 0.000 0.184 109 D C 1.136 177.493 176.300 0.095 0.000 0.993 109 D CA 1.145 55.101 54.000 -0.073 0.000 1.027 109 D CB -0.966 39.631 40.800 -0.338 0.000 1.089 109 D HN 0.462 nan 8.370 nan 0.000 0.447 110 L N 0.230 121.496 121.223 0.071 0.000 2.265 110 L HA 0.159 4.498 4.340 -0.001 0.000 0.215 110 L C 2.426 179.357 176.870 0.102 0.000 1.117 110 L CA 2.264 57.160 54.840 0.094 0.000 0.782 110 L CB -0.747 41.381 42.059 0.115 0.000 0.914 110 L HN 0.287 nan 8.230 nan 0.000 0.441 111 G N -2.899 105.948 108.800 0.078 0.000 3.314 111 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.238 111 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.238 111 G C 0.036 175.013 174.900 0.129 0.000 1.184 111 G CA -0.295 44.848 45.100 0.072 0.000 0.806 111 G HN 0.358 nan 8.290 nan 0.000 0.536 112 H N 0.802 119.989 119.070 0.196 0.000 2.511 112 H HA 0.335 4.891 4.556 -0.001 0.000 0.346 112 H C -1.954 173.470 175.328 0.160 0.000 1.128 112 H CA -1.048 55.124 56.048 0.205 0.000 1.342 112 H CB 1.747 31.556 29.762 0.078 0.000 1.470 112 H HN 0.103 nan 8.280 nan 0.000 0.546 113 P HA 0.137 nan 4.420 nan 0.000 0.282 113 P C -2.524 174.766 177.300 -0.016 0.000 1.287 113 P CA -1.561 61.573 63.100 0.056 0.000 0.792 113 P CB 0.293 31.948 31.700 -0.074 0.000 1.163 114 P HA 0.171 nan 4.420 nan 0.000 0.274 114 P C -0.614 176.459 177.300 -0.379 0.000 1.256 114 P CA 0.047 62.872 63.100 -0.459 0.000 0.795 114 P CB 0.025 31.200 31.700 -0.875 0.000 1.038 115 F N -2.068 117.876 119.950 -0.009 0.000 2.950 115 F HA -0.120 4.407 4.527 -0.000 0.000 0.334 115 F C 1.442 177.222 175.800 -0.034 0.000 0.979 115 F CA 1.057 59.033 58.000 -0.040 0.000 1.140 115 F CB -2.797 36.173 39.000 -0.051 0.000 1.281 115 F HN 0.797 nan 8.300 nan 0.000 0.734 116 G N 0.209 109.052 108.800 0.072 0.000 2.652 116 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.318 116 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.318 116 G C 1.050 176.053 174.900 0.172 0.000 1.295 116 G CA 0.984 46.109 45.100 0.041 0.000 0.999 116 G HN 0.685 nan 8.290 nan 0.000 0.548 117 H N -0.340 118.766 119.070 0.060 0.000 2.260 117 H HA -0.009 4.547 4.556 -0.001 0.000 0.304 117 H C 2.968 178.373 175.328 0.127 0.000 1.059 117 H CA 1.636 57.733 56.048 0.081 0.000 1.305 117 H CB -0.684 29.126 29.762 0.081 0.000 1.388 117 H HN 0.703 nan 8.280 nan 0.000 0.496 118 T N 0.353 115.056 114.554 0.249 0.000 2.814 118 T HA -0.263 4.086 4.350 -0.001 0.000 0.264 118 T C 2.232 177.051 174.700 0.198 0.000 1.050 118 T CA 1.674 63.891 62.100 0.195 0.000 1.147 118 T CB -0.987 67.943 68.868 0.103 0.000 0.833 118 T HN 0.548 nan 8.240 nan 0.000 0.498 119 G N 0.243 109.165 108.800 0.204 0.000 2.446 119 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 119 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 119 G C 1.410 176.383 174.900 0.122 0.000 1.168 119 G CA 1.101 46.299 45.100 0.163 0.000 0.771 119 G HN 0.706 nan 8.290 nan 0.000 0.551 120 E N -0.183 120.168 120.200 0.252 0.000 2.051 120 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 120 E C 2.159 178.932 176.600 0.288 0.000 0.991 120 E CA 1.298 57.916 56.400 0.364 0.000 0.799 120 E CB -0.237 29.712 29.700 0.415 0.000 0.748 120 E HN 0.612 nan 8.360 nan 0.000 0.449 121 H N 0.131 119.286 119.070 0.142 0.000 2.321 121 H HA -0.101 4.454 4.556 -0.001 0.000 0.300 121 H C 1.954 177.305 175.328 0.038 0.000 1.087 121 H CA 2.119 58.218 56.048 0.086 0.000 1.319 121 H CB -0.372 29.428 29.762 0.063 0.000 1.379 121 H HN 0.029 nan 8.280 nan 0.000 0.501 122 V N 0.214 120.059 119.914 -0.114 0.000 2.295 122 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 122 V C 2.578 178.526 176.094 -0.244 0.000 1.049 122 V CA 1.745 63.911 62.300 -0.222 0.000 1.024 122 V CB -0.678 31.086 31.823 -0.098 0.000 0.648 122 V HN 0.296 nan 8.190 nan 0.000 0.447 123 L N 0.390 121.490 121.223 -0.206 0.000 2.056 123 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 123 L C 2.294 179.083 176.870 -0.135 0.000 1.078 123 L CA 1.965 56.631 54.840 -0.291 0.000 0.749 123 L CB -1.212 40.496 42.059 -0.586 0.000 0.901 123 L HN 0.440 nan 8.230 nan 0.000 0.433 124 N N -0.352 118.368 118.700 0.033 0.000 2.104 124 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 124 N C 1.832 177.323 175.510 -0.031 0.000 1.024 124 N CA 1.294 54.404 53.050 0.100 0.000 0.853 124 N CB 0.175 38.745 38.487 0.140 0.000 1.008 124 N HN 0.356 nan 8.380 nan 0.000 0.424 125 A N 2.010 124.740 122.820 -0.149 0.000 1.845 125 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 125 A C 1.536 179.015 177.584 -0.175 0.000 1.195 125 A CA 0.617 52.548 52.037 -0.177 0.000 0.616 125 A CB -0.857 17.966 19.000 -0.295 0.000 0.832 125 A HN 0.287 nan 8.150 nan 0.000 0.443 129 D N 0.417 120.767 120.400 -0.082 0.000 2.193 129 D HA 0.356 4.996 4.640 -0.001 0.000 0.249 129 D C -0.393 175.753 176.300 -0.256 0.000 1.034 129 D CA 0.167 54.026 54.000 -0.235 0.000 0.902 129 D CB 1.089 41.656 40.800 -0.389 0.000 1.182 129 D HN 0.368 nan 8.370 nan 0.000 0.436 130 H N -0.150 118.957 119.070 0.062 0.000 3.285 130 H HA -0.040 4.515 4.556 -0.001 0.000 0.193 130 H C 1.059 176.435 175.328 0.079 0.000 1.046 130 H CA 0.317 56.414 56.048 0.081 0.000 1.156 130 H CB -1.154 28.683 29.762 0.124 0.000 1.096 130 H HN 0.732 nan 8.280 nan 0.000 0.331 131 G N -0.514 108.367 108.800 0.134 0.000 2.195 131 G HA2 0.102 4.062 3.960 -0.001 0.000 0.246 131 G HA3 0.102 4.062 3.960 -0.001 0.000 0.246 131 G C 1.147 176.105 174.900 0.097 0.000 0.984 131 G CA 0.675 45.834 45.100 0.099 0.000 0.633 131 G HN 1.585 nan 8.290 nan 0.000 0.525 132 G N -0.982 107.894 108.800 0.127 0.000 2.804 132 G HA2 0.225 4.185 3.960 -0.001 0.000 0.230 132 G HA3 0.225 4.185 3.960 -0.001 0.000 0.230 132 G C -0.356 174.662 174.900 0.197 0.000 1.386 132 G CA 0.163 45.341 45.100 0.130 0.000 0.875 132 G HN 1.849 nan 8.290 nan 0.000 0.557 133 F N 0.543 120.509 119.950 0.027 0.000 2.573 133 F HA 0.680 5.206 4.527 -0.001 0.000 0.316 133 F C -0.603 175.215 175.800 0.029 0.000 1.148 133 F CA -0.782 57.237 58.000 0.032 0.000 0.940 133 F CB 2.068 41.088 39.000 0.033 0.000 1.214 133 F HN 0.576 nan 8.300 nan 0.000 0.448 134 E N 5.224 124.997 120.200 -0.712 0.000 2.263 134 E HA 0.124 4.473 4.350 -0.001 0.000 0.268 134 E C 0.553 176.727 176.600 -0.711 0.000 0.884 134 E CA -0.285 55.827 56.400 -0.480 0.000 0.766 134 E CB 0.848 30.396 29.700 -0.253 0.000 1.196 134 E HN 0.948 nan 8.360 nan 0.000 0.416 135 H N 4.524 123.255 119.070 -0.566 0.000 2.390 135 H HA -0.134 4.421 4.556 -0.001 0.000 0.298 135 H C 0.338 175.458 175.328 -0.347 0.000 1.106 135 H CA 2.194 57.931 56.048 -0.518 0.000 1.297 135 H CB 0.152 29.496 29.762 -0.698 0.000 1.375 135 H HN 0.376 nan 8.280 nan 0.000 0.509 136 N N 1.122 119.271 118.700 -0.919 0.000 2.216 136 N HA -0.000 4.739 4.740 -0.001 0.000 0.183 136 N C 2.339 177.675 175.510 -0.290 0.000 1.017 136 N CA 1.406 54.140 53.050 -0.526 0.000 0.861 136 N CB -0.166 38.060 38.487 -0.435 0.000 0.986 136 N HN 0.477 nan 8.380 nan 0.000 0.428 137 A N 0.746 123.383 122.820 -0.306 0.000 1.902 137 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 137 A C 2.197 179.671 177.584 -0.184 0.000 1.181 137 A CA 1.461 53.370 52.037 -0.213 0.000 0.623 137 A CB -0.670 18.199 19.000 -0.219 0.000 0.818 137 A HN 0.196 nan 8.150 nan 0.000 0.443 138 Q N -0.085 119.550 119.800 -0.275 0.000 2.061 138 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 138 Q C 2.104 178.075 176.000 -0.050 0.000 0.984 138 Q CA 2.309 58.016 55.803 -0.160 0.000 0.846 138 Q CB -0.700 27.899 28.738 -0.233 0.000 0.902 138 Q HN 0.569 nan 8.270 nan 0.000 0.421 139 A N 0.043 122.818 122.820 -0.075 0.000 1.892 139 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 139 A C 1.908 179.495 177.584 0.006 0.000 1.188 139 A CA 1.683 53.714 52.037 -0.011 0.000 0.631 139 A CB -0.858 18.130 19.000 -0.020 0.000 0.822 139 A HN 0.432 nan 8.150 nan 0.000 0.447 140 L N -0.428 120.779 121.223 -0.026 0.000 2.046 140 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 140 L C 2.526 179.412 176.870 0.025 0.000 1.077 140 L CA 2.161 56.995 54.840 -0.011 0.000 0.747 140 L CB -1.327 40.706 42.059 -0.043 0.000 0.896 140 L HN 0.545 nan 8.230 nan 0.000 0.432 141 R N -0.244 120.272 120.500 0.026 0.000 2.083 141 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 141 R C 2.379 178.756 176.300 0.128 0.000 1.137 141 R CA 1.560 57.711 56.100 0.085 0.000 0.951 141 R CB -0.226 30.122 30.300 0.080 0.000 0.851 141 R HN 0.281 nan 8.270 nan 0.000 0.434 142 I N 0.768 121.398 120.570 0.099 0.000 2.099 142 I HA -0.334 3.836 4.170 -0.001 0.000 0.239 142 I C 2.161 178.343 176.117 0.109 0.000 1.066 142 I CA 1.434 62.797 61.300 0.104 0.000 1.324 142 I CB -0.250 37.807 38.000 0.096 0.000 1.037 142 I HN 0.257 nan 8.210 nan 0.000 0.401 143 L N -0.527 120.753 121.223 0.096 0.000 2.353 143 L HA -0.176 4.164 4.340 -0.001 0.000 0.220 143 L C 2.219 179.153 176.870 0.107 0.000 1.133 143 L CA 1.126 56.024 54.840 0.096 0.000 0.798 143 L CB -0.499 41.603 42.059 0.071 0.000 0.922 143 L HN 0.298 nan 8.230 nan 0.000 0.445 144 T N -3.459 111.168 114.554 0.122 0.000 2.959 144 T HA 0.006 4.356 4.350 -0.001 0.000 0.254 144 T C 1.257 176.097 174.700 0.232 0.000 1.003 144 T CA 0.169 62.357 62.100 0.147 0.000 0.950 144 T CB 0.330 69.256 68.868 0.096 0.000 1.090 144 T HN 0.390 nan 8.240 nan 0.000 0.503 145 H N -0.672 118.449 119.070 0.086 0.000 2.602 145 H HA 0.462 5.017 4.556 -0.001 0.000 0.222 145 H C 1.613 176.989 175.328 0.080 0.000 0.886 145 H CA 0.216 56.314 56.048 0.084 0.000 1.008 145 H CB -0.008 29.795 29.762 0.067 0.000 1.380 145 H HN 0.142 nan 8.280 nan 0.000 0.417 146 L N 0.431 121.675 121.223 0.034 0.000 2.095 146 L HA 0.062 4.402 4.340 -0.001 0.000 0.204 146 L C 0.379 177.245 176.870 -0.006 0.000 1.080 146 L CA 0.768 55.587 54.840 -0.035 0.000 0.759 146 L CB -0.208 41.882 42.059 0.052 0.000 0.914 146 L HN 0.225 nan 8.230 nan 0.000 0.439 147 E N 1.073 121.304 120.200 0.051 0.000 2.289 147 E HA 0.171 4.521 4.350 -0.001 0.000 0.278 147 E C -0.732 175.905 176.600 0.062 0.000 1.032 147 E CA -0.000 56.440 56.400 0.066 0.000 0.854 147 E CB 2.607 32.374 29.700 0.111 0.000 1.046 147 E HN -0.154 nan 8.360 nan 0.000 0.409 148 V N 5.320 125.255 119.914 0.035 0.000 2.380 148 V HA 0.322 4.442 4.120 -0.001 0.000 0.286 148 V C 0.110 176.209 176.094 0.008 0.000 1.015 148 V CA -0.286 62.020 62.300 0.011 0.000 0.834 148 V CB 0.514 32.316 31.823 -0.034 0.000 1.009 148 V HN 0.698 nan 8.190 nan 0.000 0.428 149 R N 4.292 124.822 120.500 0.050 0.000 2.555 149 R HA 0.287 4.627 4.340 -0.001 0.000 0.312 149 R C -1.073 175.054 176.300 -0.288 0.000 0.938 149 R CA -0.089 55.983 56.100 -0.047 0.000 1.112 149 R CB 1.027 31.361 30.300 0.057 0.000 1.535 149 R HN 0.612 nan 8.270 nan 0.000 0.525 150 Y N 2.537 122.649 120.300 -0.314 0.000 2.350 150 Y HA 0.360 4.909 4.550 -0.001 0.000 0.338 150 Y C -2.251 173.325 175.900 -0.540 0.000 0.961 150 Y CA -3.317 54.478 58.100 -0.508 0.000 1.100 150 Y CB 1.475 39.351 38.460 -0.974 0.000 1.179 150 Y HN -0.124 nan 8.280 nan 0.000 0.454 151 P HA 0.324 nan 4.420 nan 0.000 0.281 151 P C 0.511 177.697 177.300 -0.191 0.000 1.286 151 P CA 0.388 63.374 63.100 -0.191 0.000 0.772 151 P CB 1.318 32.942 31.700 -0.126 0.000 0.862 152 G N 3.199 111.893 108.800 -0.177 0.000 3.134 152 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.195 152 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.195 152 G C -0.352 174.561 174.900 0.022 0.000 1.054 152 G CA -0.139 44.935 45.100 -0.043 0.000 0.828 152 G HN 0.562 nan 8.290 nan 0.000 0.462 153 F N -0.990 118.901 119.950 -0.098 0.000 2.711 153 F HA 0.779 5.306 4.527 -0.001 0.000 0.313 153 F C -0.158 175.582 175.800 -0.100 0.000 1.141 153 F CA -1.707 56.159 58.000 -0.224 0.000 0.941 153 F CB 0.704 39.327 39.000 -0.629 0.000 1.349 153 F HN -0.078 nan 8.300 nan 0.000 0.464 154 R N 2.209 122.798 120.500 0.149 0.000 3.247 154 R HA 0.364 4.703 4.340 -0.001 0.000 0.212 154 R C 0.646 177.074 176.300 0.213 0.000 1.604 154 R CA 0.537 56.704 56.100 0.111 0.000 1.279 154 R CB -0.482 29.884 30.300 0.111 0.000 1.277 154 R HN 1.096 nan 8.270 nan 0.000 0.669 155 G N 1.684 110.581 108.800 0.162 0.000 2.625 155 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.311 155 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.311 155 G C 0.280 175.420 174.900 0.400 0.000 1.324 155 G CA 0.100 45.358 45.100 0.262 0.000 0.918 155 G HN 0.595 nan 8.290 nan 0.000 0.556 156 L N -1.971 119.390 121.223 0.230 0.000 7.568 156 L HA -0.298 4.041 4.340 -0.001 0.000 0.053 156 L C 0.809 177.673 176.870 -0.011 0.000 1.728 156 L CA 2.290 57.205 54.840 0.124 0.000 1.398 156 L CB -1.362 40.781 42.059 0.140 0.000 2.962 156 L HN 2.549 nan 8.230 nan 0.000 1.192 157 N N 0.160 118.794 118.700 -0.111 0.000 2.740 157 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 157 N C -0.547 174.889 175.510 -0.124 0.000 1.062 157 N CA 1.253 54.156 53.050 -0.245 0.000 0.704 157 N CB -1.172 36.895 38.487 -0.701 0.000 0.968 157 N HN 0.372 nan 8.380 nan 0.000 0.547 158 L N 0.069 121.264 121.223 -0.046 0.000 2.439 158 L HA 0.298 4.637 4.340 -0.001 0.000 0.261 158 L C 1.494 178.378 176.870 0.023 0.000 1.153 158 L CA -0.274 54.568 54.840 0.003 0.000 0.808 158 L CB 0.580 42.652 42.059 0.021 0.000 1.126 158 L HN 0.358 nan 8.230 nan 0.000 0.460 159 T N -2.086 112.520 114.554 0.088 0.000 2.903 159 T HA -0.099 4.251 4.350 -0.001 0.000 0.314 159 T C 0.906 175.699 174.700 0.155 0.000 1.078 159 T CA -0.014 62.176 62.100 0.150 0.000 1.114 159 T CB 0.389 69.434 68.868 0.296 0.000 0.987 159 T HN 0.523 nan 8.240 nan 0.000 0.548 160 Y N 2.026 122.360 120.300 0.057 0.000 2.151 160 Y HA -0.156 4.393 4.550 -0.001 0.000 0.284 160 Y C 2.240 178.165 175.900 0.041 0.000 1.166 160 Y CA 2.238 60.359 58.100 0.034 0.000 1.163 160 Y CB -0.541 37.934 38.460 0.026 0.000 0.974 160 Y HN 0.820 nan 8.280 nan 0.000 0.511 161 E N -0.462 119.966 120.200 0.380 0.000 2.153 161 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 161 E C 2.310 178.904 176.600 -0.010 0.000 0.988 161 E CA 1.470 57.997 56.400 0.212 0.000 0.811 161 E CB -0.524 29.273 29.700 0.162 0.000 0.746 161 E HN 0.389 nan 8.360 nan 0.000 0.466 162 V N 0.658 120.556 119.914 -0.027 0.000 2.323 162 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 162 V C 2.202 178.255 176.094 -0.068 0.000 1.041 162 V CA 1.324 63.581 62.300 -0.072 0.000 1.025 162 V CB -0.475 31.334 31.823 -0.023 0.000 0.656 162 V HN 0.238 nan 8.190 nan 0.000 0.451 163 L N 0.032 121.206 121.223 -0.082 0.000 1.989 163 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 163 L C 2.656 179.432 176.870 -0.157 0.000 1.071 163 L CA 2.333 57.100 54.840 -0.122 0.000 0.749 163 L CB -0.714 41.240 42.059 -0.177 0.000 0.890 163 L HN 0.460 nan 8.230 nan 0.000 0.431 164 E N 0.278 120.330 120.200 -0.247 0.000 2.097 164 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 164 E C 2.116 178.688 176.600 -0.047 0.000 1.000 164 E CA 1.401 57.682 56.400 -0.198 0.000 0.804 164 E CB -0.192 29.433 29.700 -0.124 0.000 0.740 164 E HN 0.498 nan 8.360 nan 0.000 0.454 165 G N 1.328 110.109 108.800 -0.032 0.000 2.422 165 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 165 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 165 G C 1.137 176.086 174.900 0.082 0.000 1.146 165 G CA 0.552 45.657 45.100 0.008 0.000 0.769 165 G HN 0.190 nan 8.290 nan 0.000 0.547 169 H N 2.881 121.945 119.070 -0.009 0.000 2.871 169 H HA 0.596 5.151 4.556 -0.001 0.000 0.355 169 H C 0.125 175.461 175.328 0.013 0.000 1.092 169 H CA 1.430 57.478 56.048 0.000 0.000 1.420 169 H CB 0.478 30.240 29.762 -0.000 0.000 1.400 169 H HN 0.691 nan 8.280 nan 0.000 0.604 183 G N 0.812 109.638 108.800 0.043 0.000 2.549 183 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.404 183 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.404 183 G C -0.093 174.830 174.900 0.039 0.000 1.292 183 G CA 0.248 45.375 45.100 0.044 0.000 0.935 183 G HN 0.363 nan 8.290 nan 0.000 0.512 184 Q N 0.289 120.116 119.800 0.045 0.000 2.472 184 Q HA 0.436 4.775 4.340 -0.001 0.000 0.208 184 Q C 1.620 177.647 176.000 0.044 0.000 0.958 184 Q CA 2.520 58.348 55.803 0.041 0.000 0.932 184 Q CB -0.516 28.255 28.738 0.054 0.000 1.007 184 Q HN 2.485 nan 8.270 nan 0.000 0.508 185 G N -0.509 108.326 108.800 0.058 0.000 2.828 185 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.463 185 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.463 185 G C -0.143 174.793 174.900 0.060 0.000 1.394 185 G CA -0.336 44.803 45.100 0.065 0.000 0.862 185 G HN 0.461 nan 8.290 nan 0.000 0.540 186 T N -1.620 112.967 114.554 0.055 0.000 2.882 186 T HA 0.511 4.860 4.350 -0.001 0.000 0.287 186 T C 1.629 176.349 174.700 0.034 0.000 1.014 186 T CA 0.245 62.373 62.100 0.046 0.000 1.049 186 T CB 1.510 70.399 68.868 0.035 0.000 1.001 186 T HN 1.491 nan 8.240 nan 0.000 0.525 187 L N 0.787 122.031 121.223 0.036 0.000 2.141 187 L HA 0.069 4.408 4.340 -0.001 0.000 0.209 187 L C 2.408 179.292 176.870 0.025 0.000 1.094 187 L CA 1.718 56.570 54.840 0.020 0.000 0.763 187 L CB -1.301 40.767 42.059 0.016 0.000 0.908 187 L HN 0.832 nan 8.230 nan 0.000 0.437 188 E N -0.291 119.925 120.200 0.026 0.000 2.085 188 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 188 E C 2.250 178.841 176.600 -0.015 0.000 0.994 188 E CA 1.592 57.992 56.400 -0.000 0.000 0.801 188 E CB -0.445 29.237 29.700 -0.031 0.000 0.743 188 E HN 0.614 nan 8.360 nan 0.000 0.453 189 A N 0.818 123.635 122.820 -0.004 0.000 1.877 189 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 189 A C 2.069 179.692 177.584 0.064 0.000 1.186 189 A CA 1.685 53.734 52.037 0.020 0.000 0.620 189 A CB -0.577 18.455 19.000 0.053 0.000 0.822 189 A HN 0.233 nan 8.150 nan 0.000 0.443 190 Q N -0.367 119.464 119.800 0.051 0.000 2.181 190 Q HA -0.119 4.220 4.340 -0.001 0.000 0.205 190 Q C 2.031 178.052 176.000 0.034 0.000 0.980 190 Q CA 1.582 57.412 55.803 0.046 0.000 0.862 190 Q CB -0.440 28.310 28.738 0.021 0.000 0.905 190 Q HN 0.491 nan 8.270 nan 0.000 0.429 191 V N 0.327 120.252 119.914 0.019 0.000 2.427 191 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 191 V C 2.230 178.326 176.094 0.003 0.000 1.051 191 V CA 1.237 63.544 62.300 0.012 0.000 1.048 191 V CB -0.378 31.451 31.823 0.010 0.000 0.666 191 V HN 0.188 nan 8.190 nan 0.000 0.456 192 V N 0.613 120.516 119.914 -0.018 0.000 2.287 192 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 192 V C 2.339 178.425 176.094 -0.014 0.000 1.053 192 V CA 2.526 64.780 62.300 -0.078 0.000 1.027 192 V CB -0.718 30.983 31.823 -0.203 0.000 0.646 192 V HN 0.638 nan 8.190 nan 0.000 0.447 193 D N -0.351 120.114 120.400 0.108 0.000 2.144 193 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 193 D C 1.886 178.235 176.300 0.081 0.000 0.984 193 D CA 1.010 55.108 54.000 0.165 0.000 0.834 193 D CB -0.102 40.784 40.800 0.143 0.000 0.955 193 D HN 0.303 nan 8.370 nan 0.000 0.465 194 L N 0.021 121.270 121.223 0.043 0.000 2.109 194 L HA -0.000 4.339 4.340 -0.001 0.000 0.207 194 L C 2.091 178.973 176.870 0.019 0.000 1.086 194 L CA 1.583 56.434 54.840 0.019 0.000 0.760 194 L CB -0.733 41.332 42.059 0.011 0.000 0.910 194 L HN -0.074 nan 8.230 nan 0.000 0.437 195 S N -0.497 115.217 115.700 0.024 0.000 2.402 195 S HA -0.182 4.288 4.470 -0.001 0.000 0.229 195 S C 1.627 176.259 174.600 0.053 0.000 1.021 195 S CA 1.146 59.360 58.200 0.023 0.000 0.974 195 S CB -0.490 62.713 63.200 0.005 0.000 0.800 195 S HN 0.621 nan 8.310 nan 0.000 0.484 196 D N 1.985 122.446 120.400 0.102 0.000 2.117 196 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 196 D C 1.957 178.454 176.300 0.328 0.000 0.987 196 D CA 1.381 55.537 54.000 0.260 0.000 0.829 196 D CB -0.354 40.661 40.800 0.359 0.000 0.961 196 D HN 0.313 nan 8.370 nan 0.000 0.460 197 A N 0.019 122.942 122.820 0.171 0.000 1.930 197 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 197 A C 2.527 180.123 177.584 0.020 0.000 1.175 197 A CA 0.988 53.078 52.037 0.089 0.000 0.627 197 A CB -0.694 18.292 19.000 -0.024 0.000 0.815 197 A HN 0.348 nan 8.150 nan 0.000 0.443 198 I N -0.195 120.344 120.570 -0.052 0.000 2.179 198 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 198 I C 2.996 179.096 176.117 -0.029 0.000 1.088 198 I CA 1.107 62.319 61.300 -0.147 0.000 1.357 198 I CB -0.288 37.674 38.000 -0.063 0.000 1.051 198 I HN 0.352 nan 8.210 nan 0.000 0.409 199 A N -0.064 122.779 122.820 0.038 0.000 1.883 199 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 199 A C 2.243 179.910 177.584 0.138 0.000 1.186 199 A CA 1.636 53.691 52.037 0.031 0.000 0.624 199 A CB -1.171 17.772 19.000 -0.095 0.000 0.822 199 A HN 0.423 nan 8.150 nan 0.000 0.444 200 Y N -0.135 120.296 120.300 0.220 0.000 2.070 200 Y HA -0.217 4.332 4.550 -0.001 0.000 0.280 200 Y C 2.955 178.932 175.900 0.128 0.000 1.148 200 Y CA 1.831 60.100 58.100 0.281 0.000 1.125 200 Y CB -0.372 38.211 38.460 0.206 0.000 0.975 200 Y HN 0.347 nan 8.280 nan 0.000 0.492 201 A N -0.360 122.599 122.820 0.231 0.000 1.902 201 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 201 A C 2.337 179.970 177.584 0.082 0.000 1.181 201 A CA 1.831 53.950 52.037 0.136 0.000 0.623 201 A CB -1.322 17.698 19.000 0.034 0.000 0.818 201 A HN 0.495 nan 8.150 nan 0.000 0.443 202 A N -1.278 121.533 122.820 -0.015 0.000 1.898 202 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 202 A C 2.008 179.458 177.584 -0.223 0.000 1.181 202 A CA 1.547 53.501 52.037 -0.140 0.000 0.620 202 A CB -0.747 18.062 19.000 -0.318 0.000 0.819 202 A HN 0.635 nan 8.150 nan 0.000 0.442 203 H N -0.671 118.438 119.070 0.065 0.000 2.544 203 H HA 0.027 4.583 4.556 -0.001 0.000 0.269 203 H C 0.974 176.276 175.328 -0.044 0.000 0.970 203 H CA 0.936 56.997 56.048 0.021 0.000 1.219 203 H CB -0.037 29.732 29.762 0.011 0.000 1.421 203 H HN 0.423 nan 8.280 nan 0.000 0.555 204 D N 0.530 120.935 120.400 0.009 0.000 2.183 204 D HA -0.091 4.549 4.640 -0.001 0.000 0.203 204 D C 2.251 178.348 176.300 -0.338 0.000 0.969 204 D CA 0.232 54.076 54.000 -0.259 0.000 0.842 204 D CB -0.040 40.682 40.800 -0.130 0.000 0.957 204 D HN 0.183 nan 8.370 nan 0.000 0.484 205 L N 0.854 122.038 121.223 -0.065 0.000 2.027 205 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 205 L C 1.739 178.702 176.870 0.155 0.000 1.074 205 L CA 1.814 56.687 54.840 0.054 0.000 0.745 205 L CB -0.532 41.644 42.059 0.195 0.000 0.898 205 L HN -0.144 nan 8.230 nan 0.000 0.433 206 D N -0.965 119.531 120.400 0.160 0.000 2.097 206 D HA -0.217 4.423 4.640 -0.001 0.000 0.195 206 D C 1.709 178.089 176.300 0.134 0.000 0.989 206 D CA 1.498 55.619 54.000 0.201 0.000 0.827 206 D CB 0.009 40.923 40.800 0.189 0.000 0.966 206 D HN 0.382 nan 8.370 nan 0.000 0.456 207 D N -0.592 119.828 120.400 0.032 0.000 2.097 207 D HA -0.080 4.559 4.640 -0.001 0.000 0.195 207 D C 2.148 178.445 176.300 -0.004 0.000 0.989 207 D CA 1.388 55.381 54.000 -0.011 0.000 0.827 207 D CB -0.870 39.930 40.800 -0.000 0.000 0.966 207 D HN 0.370 nan 8.370 nan 0.000 0.456 208 G N -0.047 108.674 108.800 -0.133 0.000 2.469 208 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 208 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 208 G C 1.466 176.342 174.900 -0.041 0.000 1.150 208 G CA 0.491 45.582 45.100 -0.014 0.000 0.763 208 G HN 0.166 nan 8.290 nan 0.000 0.561 209 F N 1.042 121.039 119.950 0.078 0.000 2.074 209 F HA 0.092 4.619 4.527 -0.001 0.000 0.293 209 F C 2.941 178.768 175.800 0.044 0.000 1.116 209 F CA 1.296 59.347 58.000 0.086 0.000 1.212 209 F CB -0.462 38.582 39.000 0.072 0.000 0.998 209 F HN -0.057 nan 8.300 nan 0.000 0.471 210 R N 0.427 121.047 120.500 0.200 0.000 2.133 210 R HA -0.221 4.118 4.340 -0.001 0.000 0.245 210 R C 2.087 178.390 176.300 0.005 0.000 1.137 210 R CA 1.653 57.795 56.100 0.070 0.000 0.947 210 R CB -1.579 28.723 30.300 0.002 0.000 0.865 210 R HN 0.304 nan 8.270 nan 0.000 0.437 211 A N 0.527 123.309 122.820 -0.063 0.000 2.264 211 A HA 0.134 4.453 4.320 -0.001 0.000 0.207 211 A C 1.477 179.050 177.584 -0.018 0.000 1.196 211 A CA 0.962 52.922 52.037 -0.128 0.000 0.778 211 A CB -0.663 18.175 19.000 -0.271 0.000 0.779 211 A HN 0.590 nan 8.150 nan 0.000 0.483 212 G N -1.353 107.482 108.800 0.060 0.000 2.187 212 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.261 212 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.261 212 G C 0.703 175.677 174.900 0.123 0.000 1.000 212 G CA 0.826 46.000 45.100 0.124 0.000 0.718 212 G HN 0.538 nan 8.290 nan 0.000 0.519 213 L N -1.190 120.040 121.223 0.013 0.000 2.249 213 L HA 0.366 4.705 4.340 -0.001 0.000 0.207 213 L C 1.538 178.366 176.870 -0.070 0.000 1.090 213 L CA 0.406 55.173 54.840 -0.121 0.000 0.802 213 L CB -0.016 41.901 42.059 -0.237 0.000 0.947 213 L HN 0.192 nan 8.230 nan 0.000 0.453 214 L N -0.314 120.841 121.223 -0.114 0.000 2.295 214 L HA 0.325 4.664 4.340 -0.001 0.000 0.285 214 L C -0.489 176.390 176.870 0.014 0.000 1.035 214 L CA -0.353 54.297 54.840 -0.317 0.000 0.806 214 L CB 1.117 42.604 42.059 -0.953 0.000 1.214 214 L HN 0.112 nan 8.230 nan 0.000 0.426 215 H N 3.566 122.689 119.070 0.088 0.000 2.457 215 H HA 0.258 4.813 4.556 -0.001 0.000 0.335 215 H C -2.083 173.543 175.328 0.497 0.000 1.115 215 H CA -2.128 54.100 56.048 0.301 0.000 1.219 215 H CB 1.807 31.682 29.762 0.188 0.000 1.471 215 H HN 0.365 nan 8.280 nan 0.000 0.491 216 P HA 0.117 nan 4.420 nan 0.000 0.263 216 P C 0.305 177.728 177.300 0.206 0.000 1.601 216 P CA 0.695 63.983 63.100 0.315 0.000 1.161 216 P CB 0.385 32.138 31.700 0.087 0.000 1.730 217 E N 1.641 121.975 120.200 0.224 0.000 1.167 217 E HA -0.079 4.270 4.350 -0.001 0.000 0.205 217 E C 1.094 177.790 176.600 0.160 0.000 0.977 217 E CA -0.114 56.375 56.400 0.149 0.000 0.902 217 E CB -1.518 28.269 29.700 0.145 0.000 4.818 217 E HN 0.442 nan 8.360 nan 0.000 0.613 218 E N 0.600 120.948 120.200 0.246 0.000 2.418 218 E HA 0.174 4.524 4.350 -0.001 0.000 0.197 218 E C 2.062 178.722 176.600 0.100 0.000 1.026 218 E CA 0.719 57.280 56.400 0.268 0.000 0.862 218 E CB -0.042 29.922 29.700 0.440 0.000 0.799 218 E HN 0.621 nan 8.360 nan 0.000 0.518 219 L N 0.935 122.215 121.223 0.095 0.000 2.042 219 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 219 L C 2.406 179.197 176.870 -0.131 0.000 1.076 219 L CA 0.967 55.774 54.840 -0.054 0.000 0.749 219 L CB -0.323 41.758 42.059 0.036 0.000 0.893 219 L HN 0.005 nan 8.230 nan 0.000 0.432 220 K N 0.786 121.157 120.400 -0.049 0.000 2.442 220 K HA -0.241 4.078 4.320 -0.001 0.000 0.199 220 K C 1.731 178.290 176.600 -0.068 0.000 1.044 220 K CA 1.208 57.467 56.287 -0.048 0.000 0.941 220 K CB -0.160 32.336 32.500 -0.007 0.000 0.759 220 K HN 0.169 nan 8.250 nan 0.000 0.472 221 E N -0.768 119.369 120.200 -0.105 0.000 2.418 221 E HA -0.001 4.348 4.350 -0.001 0.000 0.197 221 E C -0.772 175.732 176.600 -0.161 0.000 1.026 221 E CA 0.340 56.686 56.400 -0.090 0.000 0.862 221 E CB 0.340 30.030 29.700 -0.016 0.000 0.799 221 E HN -0.004 nan 8.360 nan 0.000 0.518 222 V N 1.446 121.210 119.914 -0.250 0.000 2.419 222 V HA 0.101 4.220 4.120 -0.001 0.000 0.287 222 V C 0.773 176.785 176.094 -0.136 0.000 1.017 222 V CA -0.589 61.592 62.300 -0.198 0.000 0.844 222 V CB 1.468 33.110 31.823 -0.302 0.000 1.011 222 V HN 0.184 nan 8.190 nan 0.000 0.429 223 E N 2.877 123.026 120.200 -0.086 0.000 2.086 223 E HA -0.282 4.068 4.350 -0.001 0.000 0.200 223 E C 1.956 178.488 176.600 -0.113 0.000 1.012 223 E CA 2.036 58.389 56.400 -0.080 0.000 0.812 223 E CB 0.148 29.817 29.700 -0.052 0.000 0.743 223 E HN 0.648 nan 8.360 nan 0.000 0.453 224 L N 0.808 121.950 121.223 -0.135 0.000 2.012 224 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 224 L C 2.210 178.956 176.870 -0.207 0.000 1.073 224 L CA 1.590 56.294 54.840 -0.226 0.000 0.748 224 L CB -0.402 41.487 42.059 -0.284 0.000 0.891 224 L HN 0.224 nan 8.230 nan 0.000 0.431 225 L N -0.542 120.588 121.223 -0.155 0.000 1.994 225 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 225 L C 2.803 179.605 176.870 -0.114 0.000 1.071 225 L CA 1.978 56.743 54.840 -0.125 0.000 0.745 225 L CB -0.996 40.989 42.059 -0.123 0.000 0.892 225 L HN 0.545 nan 8.230 nan 0.000 0.431 226 Q N 0.536 120.270 119.800 -0.110 0.000 2.084 226 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 226 Q C 2.197 178.147 176.000 -0.083 0.000 0.978 226 Q CA 1.664 57.416 55.803 -0.084 0.000 0.844 226 Q CB -0.403 28.291 28.738 -0.073 0.000 0.898 226 Q HN 0.401 nan 8.270 nan 0.000 0.426 227 A N 2.260 125.019 122.820 -0.101 0.000 1.849 227 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 227 A C 1.449 178.975 177.584 -0.096 0.000 1.202 227 A CA 1.160 53.138 52.037 -0.098 0.000 0.629 227 A CB -1.089 17.834 19.000 -0.129 0.000 0.834 227 A HN 0.403 nan 8.150 nan 0.000 0.447 228 L N -2.489 118.660 121.223 -0.123 0.000 2.482 228 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 228 L C 1.601 178.421 176.870 -0.084 0.000 1.228 228 L CA 0.317 55.093 54.840 -0.107 0.000 0.827 228 L CB 0.185 42.166 42.059 -0.129 0.000 1.099 228 L HN 0.853 nan 8.230 nan 0.000 0.494 229 A N 1.101 123.879 122.820 -0.070 0.000 1.729 229 A HA -0.258 4.061 4.320 -0.001 0.000 0.223 229 A C 1.363 178.915 177.584 -0.053 0.000 0.557 229 A CA 1.344 53.343 52.037 -0.064 0.000 1.140 229 A CB -1.678 17.279 19.000 -0.071 0.000 1.438 229 A HN 0.659 nan 8.150 nan 0.000 0.713 230 L N -0.329 120.863 121.223 -0.052 0.000 2.072 230 L HA -0.009 4.330 4.340 -0.001 0.000 0.205 230 L C 1.678 178.524 176.870 -0.039 0.000 1.079 230 L CA 1.851 56.666 54.840 -0.042 0.000 0.752 230 L CB -0.171 41.863 42.059 -0.041 0.000 0.906 230 L HN 0.648 nan 8.230 nan 0.000 0.436 231 E N -0.454 119.719 120.200 -0.044 0.000 2.311 231 E HA 0.052 4.402 4.350 -0.001 0.000 0.198 231 E C -0.425 176.153 176.600 -0.035 0.000 1.115 231 E CA -0.085 56.292 56.400 -0.038 0.000 1.140 231 E CB 0.358 30.033 29.700 -0.042 0.000 1.204 231 E HN 0.181 nan 8.360 nan 0.000 0.446 242 L N 1.139 122.340 121.223 -0.037 0.000 2.079 242 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 242 L C 1.913 178.757 176.870 -0.043 0.000 1.081 242 L CA 2.397 57.218 54.840 -0.032 0.000 0.752 242 L CB -0.132 41.911 42.059 -0.027 0.000 0.896 242 L HN 0.460 nan 8.230 nan 0.000 0.433 243 D N -0.653 119.711 120.400 -0.060 0.000 2.097 243 D HA -0.230 4.409 4.640 -0.001 0.000 0.195 243 D C 2.113 178.356 176.300 -0.095 0.000 0.989 243 D CA 1.164 55.118 54.000 -0.077 0.000 0.827 243 D CB -0.187 40.557 40.800 -0.094 0.000 0.966 243 D HN 0.251 nan 8.370 nan 0.000 0.456 244 R N 0.948 121.375 120.500 -0.122 0.000 2.091 244 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 244 R C 2.199 178.466 176.300 -0.056 0.000 1.136 244 R CA 1.204 57.223 56.100 -0.135 0.000 0.959 244 R CB 0.071 30.279 30.300 -0.154 0.000 0.856 244 R HN 0.096 nan 8.270 nan 0.000 0.437 245 R N -0.152 120.328 120.500 -0.033 0.000 2.092 245 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 245 R C 2.321 178.618 176.300 -0.006 0.000 1.119 245 R CA 1.459 57.556 56.100 -0.004 0.000 0.970 245 R CB -0.300 29.999 30.300 -0.002 0.000 0.864 245 R HN 0.104 nan 8.270 nan 0.000 0.440 246 V N 1.808 121.708 119.914 -0.022 0.000 2.237 246 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 246 V C 2.376 178.456 176.094 -0.023 0.000 1.046 246 V CA 1.706 63.993 62.300 -0.021 0.000 1.007 246 V CB -0.561 31.243 31.823 -0.032 0.000 0.638 246 V HN 0.329 nan 8.190 nan 0.000 0.445 247 L N -0.143 121.056 121.223 -0.039 0.000 1.990 247 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 247 L C 2.472 179.336 176.870 -0.011 0.000 1.072 247 L CA 1.960 56.775 54.840 -0.041 0.000 0.755 247 L CB -0.246 41.774 42.059 -0.065 0.000 0.889 247 L HN 0.206 nan 8.230 nan 0.000 0.432 248 V N -0.047 119.871 119.914 0.006 0.000 2.255 248 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 248 V C 2.710 178.822 176.094 0.030 0.000 1.051 248 V CA 2.283 64.600 62.300 0.030 0.000 1.018 248 V CB -0.799 31.056 31.823 0.053 0.000 0.641 248 V HN 0.524 nan 8.190 nan 0.000 0.445 249 R N -0.367 120.151 120.500 0.030 0.000 2.091 249 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 249 R C 2.382 178.701 176.300 0.031 0.000 1.136 249 R CA 1.655 57.776 56.100 0.035 0.000 0.959 249 R CB -0.197 30.119 30.300 0.027 0.000 0.856 249 R HN 0.484 nan 8.270 nan 0.000 0.437 250 Q N 0.557 120.364 119.800 0.013 0.000 2.167 250 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 250 Q C 2.207 178.213 176.000 0.010 0.000 0.970 250 Q CA 0.988 56.793 55.803 0.004 0.000 0.855 250 Q CB -0.210 28.514 28.738 -0.023 0.000 0.911 250 Q HN 0.435 nan 8.270 nan 0.000 0.438 251 L N -0.033 121.198 121.223 0.014 0.000 2.017 251 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 251 L C 2.290 179.250 176.870 0.150 0.000 1.073 251 L CA 0.827 55.689 54.840 0.037 0.000 0.745 251 L CB -0.282 41.839 42.059 0.103 0.000 0.894 251 L HN 0.211 nan 8.230 nan 0.000 0.432 252 L N -0.972 120.335 121.223 0.141 0.000 2.046 252 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 252 L C 2.591 179.545 176.870 0.140 0.000 1.077 252 L CA 1.395 56.335 54.840 0.166 0.000 0.747 252 L CB -1.082 41.032 42.059 0.090 0.000 0.896 252 L HN 0.314 nan 8.230 nan 0.000 0.432 253 G N -1.063 107.788 108.800 0.086 0.000 2.433 253 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.216 253 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.216 253 G C 1.490 176.414 174.900 0.040 0.000 1.186 253 G CA 0.939 46.073 45.100 0.056 0.000 0.779 253 G HN 0.380 nan 8.290 nan 0.000 0.543 254 Y N 0.640 120.869 120.300 -0.119 0.000 2.069 254 Y HA -0.265 4.284 4.550 -0.001 0.000 0.278 254 Y C 2.434 178.196 175.900 -0.230 0.000 1.175 254 Y CA 2.256 60.211 58.100 -0.242 0.000 1.134 254 Y CB -0.297 37.896 38.460 -0.445 0.000 0.965 254 Y HN 0.168 nan 8.280 nan 0.000 0.498 255 F N -0.305 119.657 119.950 0.020 0.000 2.163 255 F HA -0.142 4.385 4.527 -0.001 0.000 0.297 255 F C 2.302 178.053 175.800 -0.081 0.000 1.094 255 F CA 1.267 59.228 58.000 -0.064 0.000 1.290 255 F CB -0.775 38.264 39.000 0.065 0.000 1.017 255 F HN 0.035 nan 8.300 nan 0.000 0.483 256 I N -0.713 119.944 120.570 0.145 0.000 2.226 256 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 256 I C 2.271 178.393 176.117 0.008 0.000 1.100 256 I CA 1.609 62.952 61.300 0.072 0.000 1.374 256 I CB -0.925 37.112 38.000 0.062 0.000 1.057 256 I HN 0.126 nan 8.210 nan 0.000 0.413 257 T N 0.913 115.445 114.554 -0.037 0.000 2.674 257 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 257 T C 2.107 176.748 174.700 -0.098 0.000 1.039 257 T CA 1.603 63.661 62.100 -0.069 0.000 1.150 257 T CB -0.377 68.438 68.868 -0.088 0.000 0.864 257 T HN 0.482 nan 8.240 nan 0.000 0.427 258 A N 1.520 124.224 122.820 -0.193 0.000 1.917 258 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 258 A C 2.632 180.179 177.584 -0.062 0.000 1.182 258 A CA 2.161 54.086 52.037 -0.186 0.000 0.633 258 A CB -1.193 17.606 19.000 -0.334 0.000 0.819 258 A HN 0.533 nan 8.150 nan 0.000 0.448 259 A N -0.133 122.678 122.820 -0.015 0.000 1.877 259 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 259 A C 2.138 179.731 177.584 0.015 0.000 1.186 259 A CA 1.579 53.627 52.037 0.018 0.000 0.620 259 A CB -0.619 18.405 19.000 0.040 0.000 0.822 259 A HN 0.521 nan 8.150 nan 0.000 0.443 260 I N -0.482 120.094 120.570 0.011 0.000 2.226 260 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 260 I C 2.526 178.667 176.117 0.040 0.000 1.100 260 I CA 1.206 62.520 61.300 0.022 0.000 1.374 260 I CB -0.401 37.602 38.000 0.005 0.000 1.057 260 I HN 0.305 nan 8.210 nan 0.000 0.413 261 E N 1.177 121.389 120.200 0.019 0.000 2.007 261 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 261 E C 2.373 179.016 176.600 0.071 0.000 0.999 261 E CA 1.629 58.056 56.400 0.044 0.000 0.811 261 E CB -0.558 29.144 29.700 0.003 0.000 0.762 261 E HN 0.460 nan 8.360 nan 0.000 0.450 262 A N 0.864 123.699 122.820 0.026 0.000 1.908 262 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 262 A C 2.467 180.052 177.584 0.002 0.000 1.181 262 A CA 2.281 54.325 52.037 0.011 0.000 0.627 262 A CB -0.974 18.027 19.000 0.002 0.000 0.818 262 A HN 0.279 nan 8.150 nan 0.000 0.445 263 T N -1.240 113.321 114.554 0.012 0.000 2.821 263 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 263 T C 1.855 176.536 174.700 -0.031 0.000 1.046 263 T CA 1.310 63.400 62.100 -0.016 0.000 1.139 263 T CB -0.465 68.401 68.868 -0.004 0.000 0.871 263 T HN 0.742 nan 8.240 nan 0.000 0.454 264 H N 1.735 120.774 119.070 -0.052 0.000 2.353 264 H HA -0.011 4.544 4.556 -0.001 0.000 0.300 264 H C 2.354 177.648 175.328 -0.058 0.000 1.090 264 H CA 1.315 57.334 56.048 -0.048 0.000 1.327 264 H CB 0.038 29.795 29.762 -0.008 0.000 1.383 264 H HN 0.284 nan 8.280 nan 0.000 0.508 265 R N 0.007 120.380 120.500 -0.213 0.000 2.082 265 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 265 R C 2.733 178.908 176.300 -0.208 0.000 1.136 265 R CA 1.258 57.221 56.100 -0.229 0.000 0.935 265 R CB -0.095 30.159 30.300 -0.076 0.000 0.842 265 R HN 0.258 nan 8.270 nan 0.000 0.430 266 R N 0.488 120.901 120.500 -0.144 0.000 2.113 266 R HA -0.144 4.196 4.340 -0.001 0.000 0.244 266 R C 2.304 178.484 176.300 -0.200 0.000 1.142 266 R CA 1.413 57.435 56.100 -0.130 0.000 0.953 266 R CB -1.105 29.135 30.300 -0.100 0.000 0.860 266 R HN 0.184 nan 8.270 nan 0.000 0.438 267 V N 1.473 121.224 119.914 -0.273 0.000 2.407 267 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 267 V C 2.421 178.333 176.094 -0.303 0.000 1.055 267 V CA 1.613 63.687 62.300 -0.376 0.000 1.049 267 V CB -0.366 31.130 31.823 -0.545 0.000 0.662 267 V HN 0.207 nan 8.190 nan 0.000 0.455 268 E N -0.059 119.959 120.200 -0.302 0.000 2.072 268 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 268 E C 2.210 178.726 176.600 -0.140 0.000 0.985 268 E CA 1.113 57.381 56.400 -0.220 0.000 0.801 268 E CB -0.147 29.377 29.700 -0.293 0.000 0.750 268 E HN 0.614 nan 8.360 nan 0.000 0.452 269 E N 1.108 121.228 120.200 -0.133 0.000 2.033 269 E HA -0.096 4.254 4.350 -0.001 0.000 0.199 269 E C 0.546 177.115 176.600 -0.051 0.000 1.011 269 E CA 1.092 57.449 56.400 -0.071 0.000 0.815 269 E CB -0.380 29.288 29.700 -0.053 0.000 0.755 269 E HN 0.209 nan 8.360 nan 0.000 0.451 270 A N -0.738 122.029 122.820 -0.089 0.000 2.448 270 A HA 0.356 4.676 4.320 -0.001 0.000 0.239 270 A C 1.174 178.703 177.584 -0.092 0.000 1.080 270 A CA 0.512 52.488 52.037 -0.101 0.000 0.779 270 A CB 0.163 18.883 19.000 -0.467 0.000 1.026 270 A HN 0.386 nan 8.150 nan 0.000 0.499 271 G N -0.138 108.641 108.800 -0.035 0.000 3.434 271 G HA2 0.381 4.340 3.960 -0.001 0.000 0.258 271 G HA3 0.381 4.340 3.960 -0.001 0.000 0.258 271 G C 0.434 175.323 174.900 -0.018 0.000 1.128 271 G CA 0.491 45.582 45.100 -0.015 0.000 0.792 271 G HN 1.491 nan 8.290 nan 0.000 0.539 272 V N -1.032 118.830 119.914 -0.088 0.000 2.583 272 V HA 0.163 4.282 4.120 -0.001 0.000 0.302 272 V C 0.484 176.620 176.094 0.070 0.000 1.033 272 V CA 0.332 62.603 62.300 -0.047 0.000 1.194 272 V CB 0.925 32.654 31.823 -0.157 0.000 0.879 272 V HN 0.242 nan 8.190 nan 0.000 0.482 273 Q N 3.263 123.114 119.800 0.085 0.000 2.110 273 Q HA 0.367 4.706 4.340 -0.001 0.000 0.232 273 Q C -0.008 176.042 176.000 0.084 0.000 0.810 273 Q CA 0.514 56.377 55.803 0.100 0.000 1.083 273 Q CB 0.612 29.384 28.738 0.057 0.000 1.193 273 Q HN 1.351 nan 8.270 nan 0.000 0.471 274 S N -2.944 112.820 115.700 0.106 0.000 2.614 274 S HA 0.611 5.080 4.470 -0.001 0.000 0.280 274 S C 0.425 175.081 174.600 0.092 0.000 1.111 274 S CA -0.399 57.849 58.200 0.080 0.000 0.847 274 S CB 0.261 63.488 63.200 0.046 0.000 1.079 274 S HN 0.088 nan 8.310 nan 0.000 0.452 275 A N 1.275 124.145 122.820 0.084 0.000 1.908 275 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 275 A C 1.893 179.512 177.584 0.059 0.000 1.181 275 A CA 2.367 54.453 52.037 0.082 0.000 0.627 275 A CB -1.260 17.786 19.000 0.076 0.000 0.818 275 A HN 1.027 nan 8.150 nan 0.000 0.445 276 E N -0.057 120.169 120.200 0.043 0.000 2.153 276 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 276 E C 1.976 178.602 176.600 0.042 0.000 0.988 276 E CA 1.281 57.700 56.400 0.032 0.000 0.811 276 E CB -0.369 29.339 29.700 0.014 0.000 0.746 276 E HN 0.532 nan 8.360 nan 0.000 0.466 277 A N -0.246 122.602 122.820 0.047 0.000 1.930 277 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 277 A C 2.389 180.004 177.584 0.052 0.000 1.175 277 A CA 1.445 53.513 52.037 0.053 0.000 0.627 277 A CB -0.557 18.469 19.000 0.043 0.000 0.815 277 A HN 0.192 nan 8.150 nan 0.000 0.443 278 V N 0.105 120.036 119.914 0.028 0.000 2.343 278 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 278 V C 2.594 178.725 176.094 0.062 0.000 1.051 278 V CA 2.142 64.447 62.300 0.007 0.000 1.036 278 V CB -0.877 30.947 31.823 0.001 0.000 0.654 278 V HN 0.517 nan 8.190 nan 0.000 0.451 279 R N 0.301 120.837 120.500 0.061 0.000 2.094 279 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 279 R C 2.373 178.715 176.300 0.069 0.000 1.137 279 R CA 1.808 57.947 56.100 0.065 0.000 0.943 279 R CB -0.370 29.965 30.300 0.060 0.000 0.850 279 R HN 0.471 nan 8.270 nan 0.000 0.433 280 R N -0.252 120.290 120.500 0.070 0.000 2.313 280 R HA 0.016 4.356 4.340 -0.001 0.000 0.199 280 R C 0.314 176.662 176.300 0.080 0.000 0.958 280 R CA -0.064 56.072 56.100 0.061 0.000 1.047 280 R CB -0.257 30.070 30.300 0.045 0.000 0.955 280 R HN 0.243 nan 8.270 nan 0.000 0.481 281 H N 2.117 121.186 119.070 -0.002 0.000 2.790 281 H HA 0.031 4.586 4.556 -0.001 0.000 0.358 281 H C -1.333 173.988 175.328 -0.011 0.000 1.103 281 H CA -1.473 54.569 56.048 -0.010 0.000 1.426 281 H CB 1.038 30.789 29.762 -0.018 0.000 1.424 281 H HN -0.140 nan 8.280 nan 0.000 0.599 282 P HA -0.020 nan 4.420 nan 0.000 0.242 282 P C -0.877 176.351 177.300 -0.119 0.000 1.197 282 P CA 0.485 63.462 63.100 -0.205 0.000 0.765 282 P CB 0.380 31.930 31.700 -0.251 0.000 0.936 283 S N -1.573 114.100 115.700 -0.044 0.000 2.607 283 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 283 S C -0.426 174.244 174.600 0.117 0.000 1.148 283 S CA -1.112 57.113 58.200 0.042 0.000 0.833 283 S CB 2.018 65.244 63.200 0.043 0.000 1.130 283 S HN -0.147 nan 8.310 nan 0.000 0.470 284 R N 0.369 120.905 120.500 0.059 0.000 2.457 284 R HA 0.489 4.828 4.340 -0.001 0.000 0.284 284 R C 0.287 176.601 176.300 0.025 0.000 1.024 284 R CA -0.587 55.537 56.100 0.040 0.000 1.025 284 R CB 0.647 30.956 30.300 0.015 0.000 1.063 284 R HN 0.658 nan 8.270 nan 0.000 0.493 285 L N 1.221 122.435 121.223 -0.015 0.000 2.286 285 L HA 0.193 4.532 4.340 -0.001 0.000 0.203 285 L C 1.007 177.847 176.870 -0.049 0.000 1.068 285 L CA 0.196 55.001 54.840 -0.059 0.000 0.811 285 L CB -0.160 41.814 42.059 -0.142 0.000 0.989 285 L HN 0.654 nan 8.230 nan 0.000 0.467 286 A N 1.003 123.802 122.820 -0.035 0.000 2.566 286 A HA 0.443 4.763 4.320 -0.001 0.000 0.245 286 A C 0.186 177.764 177.584 -0.010 0.000 1.056 286 A CA 0.787 52.812 52.037 -0.020 0.000 0.757 286 A CB -0.324 18.673 19.000 -0.005 0.000 0.979 286 A HN 0.362 nan 8.150 nan 0.000 0.508 287 A N 1.873 124.690 122.820 -0.006 0.000 2.610 287 A HA 0.630 4.949 4.320 -0.001 0.000 0.291 287 A C 0.088 177.680 177.584 0.013 0.000 1.086 287 A CA -0.513 51.525 52.037 0.002 0.000 0.677 287 A CB 0.399 19.397 19.000 -0.003 0.000 1.278 287 A HN 0.844 nan 8.150 nan 0.000 0.414 288 L N 1.138 122.376 121.223 0.026 0.000 2.616 288 L HA 0.464 4.803 4.340 -0.001 0.000 0.229 288 L C 1.153 178.042 176.870 0.033 0.000 1.110 288 L CA 0.747 55.614 54.840 0.045 0.000 0.884 288 L CB 0.034 42.148 42.059 0.092 0.000 1.115 288 L HN 1.463 nan 8.230 nan 0.000 0.481 289 G N 1.062 109.878 108.800 0.025 0.000 2.733 289 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.686 289 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.686 289 G C 0.357 175.281 174.900 0.040 0.000 1.373 289 G CA 0.099 45.212 45.100 0.021 0.000 0.838 289 G HN 0.311 nan 8.290 nan 0.000 0.588 290 E N -0.213 120.008 120.200 0.035 0.000 2.085 290 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 290 E C 1.992 178.633 176.600 0.068 0.000 0.994 290 E CA 1.833 58.260 56.400 0.046 0.000 0.801 290 E CB -0.077 29.644 29.700 0.034 0.000 0.743 290 E HN 0.677 nan 8.360 nan 0.000 0.453 291 E N -0.381 119.863 120.200 0.073 0.000 2.047 291 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 291 E C 1.963 178.673 176.600 0.183 0.000 0.987 291 E CA 0.977 57.442 56.400 0.109 0.000 0.799 291 E CB -0.146 29.616 29.700 0.104 0.000 0.752 291 E HN 0.355 nan 8.360 nan 0.000 0.449 292 A N 0.885 123.812 122.820 0.178 0.000 1.897 292 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 292 A C 2.008 179.806 177.584 0.357 0.000 1.181 292 A CA 1.613 53.839 52.037 0.314 0.000 0.620 292 A CB -0.491 18.581 19.000 0.119 0.000 0.821 292 A HN 0.258 nan 8.150 nan 0.000 0.443 293 E N 0.516 120.834 120.200 0.196 0.000 2.118 293 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 293 E C 1.880 178.560 176.600 0.133 0.000 0.992 293 E CA 1.826 58.307 56.400 0.135 0.000 0.804 293 E CB -0.228 29.517 29.700 0.076 0.000 0.741 293 E HN 0.626 nan 8.360 nan 0.000 0.458 294 K N -0.450 120.029 120.400 0.132 0.000 2.062 294 K HA 0.012 4.332 4.320 -0.001 0.000 0.205 294 K C 2.135 178.818 176.600 0.138 0.000 1.051 294 K CA 0.970 57.322 56.287 0.109 0.000 0.941 294 K CB -0.155 32.397 32.500 0.086 0.000 0.719 294 K HN 0.173 nan 8.250 nan 0.000 0.440 295 A N 1.508 124.450 122.820 0.203 0.000 1.877 295 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 295 A C 2.112 179.869 177.584 0.288 0.000 1.186 295 A CA 1.185 53.357 52.037 0.225 0.000 0.620 295 A CB -0.616 18.532 19.000 0.247 0.000 0.822 295 A HN 0.241 nan 8.150 nan 0.000 0.443 296 L N 0.047 121.486 121.223 0.360 0.000 2.013 296 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 296 L C 2.271 179.195 176.870 0.091 0.000 1.073 296 L CA 2.438 57.369 54.840 0.151 0.000 0.753 296 L CB -0.544 41.476 42.059 -0.064 0.000 0.890 296 L HN 0.364 nan 8.230 nan 0.000 0.432 297 K N -0.614 119.836 120.400 0.084 0.000 2.044 297 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 297 K C 2.072 178.720 176.600 0.080 0.000 1.049 297 K CA 1.606 57.928 56.287 0.058 0.000 0.927 297 K CB -0.504 32.026 32.500 0.051 0.000 0.713 297 K HN 0.534 nan 8.250 nan 0.000 0.443 298 A N 1.374 124.254 122.820 0.100 0.000 1.877 298 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 298 A C 2.096 179.770 177.584 0.149 0.000 1.186 298 A CA 1.196 53.296 52.037 0.106 0.000 0.620 298 A CB -0.545 18.504 19.000 0.082 0.000 0.822 298 A HN 0.239 nan 8.150 nan 0.000 0.443 299 L N -0.149 121.170 121.223 0.160 0.000 2.083 299 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 299 L C 2.167 179.183 176.870 0.243 0.000 1.083 299 L CA 2.099 57.065 54.840 0.210 0.000 0.752 299 L CB -0.511 41.677 42.059 0.214 0.000 0.899 299 L HN 0.354 nan 8.230 nan 0.000 0.433 300 K N -0.783 119.707 120.400 0.150 0.000 2.025 300 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 300 K C 2.103 178.768 176.600 0.108 0.000 1.049 300 K CA 1.234 57.582 56.287 0.102 0.000 0.933 300 K CB -0.382 32.128 32.500 0.018 0.000 0.714 300 K HN 0.434 nan 8.250 nan 0.000 0.438 301 A N 1.332 124.219 122.820 0.112 0.000 1.908 301 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 301 A C 2.025 179.698 177.584 0.149 0.000 1.181 301 A CA 1.382 53.479 52.037 0.100 0.000 0.627 301 A CB -0.759 18.297 19.000 0.094 0.000 0.818 301 A HN 0.385 nan 8.150 nan 0.000 0.445 302 F N 0.618 120.610 119.950 0.069 0.000 2.102 302 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 302 F C 0.949 176.823 175.800 0.122 0.000 1.105 302 F CA 0.757 58.806 58.000 0.082 0.000 1.239 302 F CB -0.413 38.634 39.000 0.077 0.000 0.991 302 F HN 0.117 nan 8.300 nan 0.000 0.474 306 R N 0.160 120.507 120.500 -0.254 0.000 2.100 306 R HA 0.159 4.498 4.340 -0.001 0.000 0.220 306 R C 2.072 178.309 176.300 -0.105 0.000 1.091 306 R CA 0.848 56.771 56.100 -0.295 0.000 0.986 306 R CB -0.549 29.327 30.300 -0.708 0.000 0.888 306 R HN 0.152 nan 8.270 nan 0.000 0.444 307 F N -0.108 119.718 119.950 -0.207 0.000 2.289 307 F HA 0.030 4.556 4.527 -0.000 0.000 0.280 307 F C 1.768 177.461 175.800 -0.178 0.000 1.045 307 F CA 0.607 58.489 58.000 -0.196 0.000 1.236 307 F CB -0.504 38.346 39.000 -0.251 0.000 1.116 307 F HN -0.195 nan 8.300 nan 0.000 0.550 308 Y N 0.575 120.883 120.300 0.012 0.000 2.403 308 Y HA -0.055 4.494 4.550 -0.001 0.000 0.291 308 Y C 1.672 177.495 175.900 -0.128 0.000 1.143 308 Y CA 1.309 59.355 58.100 -0.091 0.000 1.257 308 Y CB -0.405 38.086 38.460 0.052 0.000 0.984 308 Y HN -0.010 nan 8.280 nan 0.000 0.550 309 R N -0.410 120.108 120.500 0.029 0.000 2.633 309 R HA 0.051 4.391 4.340 -0.001 0.000 0.348 309 R C -0.166 176.098 176.300 -0.060 0.000 1.100 309 R CA -0.200 55.886 56.100 -0.023 0.000 1.068 309 R CB -0.032 30.258 30.300 -0.017 0.000 1.351 309 R HN 0.187 nan 8.270 nan 0.000 0.575 310 H N 1.633 120.583 119.070 -0.199 0.000 2.683 310 H HA 0.097 4.652 4.556 -0.001 0.000 0.339 310 H C -1.776 173.446 175.328 -0.176 0.000 1.081 310 H CA -1.896 54.032 56.048 -0.200 0.000 1.432 310 H CB 1.725 31.328 29.762 -0.264 0.000 1.462 310 H HN -0.156 nan 8.280 nan 0.000 0.557 311 P HA -0.207 nan 4.420 nan 0.000 0.218 311 P C 1.043 178.388 177.300 0.075 0.000 1.154 311 P CA 1.720 64.812 63.100 -0.014 0.000 0.872 311 P CB 0.316 31.962 31.700 -0.089 0.000 0.790 312 E N -0.994 119.359 120.200 0.256 0.000 2.152 312 E HA -0.076 4.274 4.350 -0.001 0.000 0.192 312 E C 1.924 178.434 176.600 -0.149 0.000 0.983 312 E CA 0.948 57.347 56.400 -0.003 0.000 0.818 312 E CB -0.380 29.257 29.700 -0.106 0.000 0.758 312 E HN 0.148 nan 8.360 nan 0.000 0.467 313 V N 1.236 121.015 119.914 -0.224 0.000 2.488 313 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 313 V C 2.191 178.143 176.094 -0.235 0.000 1.046 313 V CA 0.885 62.971 62.300 -0.357 0.000 1.053 313 V CB -0.234 31.242 31.823 -0.577 0.000 0.679 313 V HN 0.179 nan 8.190 nan 0.000 0.458 314 L N 0.077 121.209 121.223 -0.151 0.000 2.083 314 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 314 L C 2.503 179.308 176.870 -0.108 0.000 1.083 314 L CA 1.754 56.529 54.840 -0.110 0.000 0.752 314 L CB -1.160 40.853 42.059 -0.076 0.000 0.899 314 L HN 0.284 nan 8.230 nan 0.000 0.433 315 R N -0.305 120.134 120.500 -0.102 0.000 2.070 315 R HA -0.160 4.180 4.340 -0.001 0.000 0.233 315 R C 1.961 178.185 176.300 -0.127 0.000 1.137 315 R CA 1.454 57.496 56.100 -0.096 0.000 0.945 315 R CB 0.005 30.259 30.300 -0.076 0.000 0.845 315 R HN 0.312 nan 8.270 nan 0.000 0.430 316 E N 0.359 120.466 120.200 -0.155 0.000 2.204 316 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 316 E C 1.918 178.398 176.600 -0.200 0.000 0.990 316 E CA 0.745 57.035 56.400 -0.184 0.000 0.821 316 E CB -0.293 29.278 29.700 -0.214 0.000 0.750 316 E HN 0.394 nan 8.360 nan 0.000 0.477 317 R N 1.403 121.798 120.500 -0.175 0.000 2.070 317 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 317 R C 2.509 178.717 176.300 -0.153 0.000 1.138 317 R CA 1.576 57.588 56.100 -0.147 0.000 0.936 317 R CB -0.231 30.007 30.300 -0.104 0.000 0.839 317 R HN 0.048 nan 8.270 nan 0.000 0.429 318 R N 1.074 121.496 120.500 -0.131 0.000 2.119 318 R HA -0.210 4.129 4.340 -0.001 0.000 0.246 318 R C 1.826 178.021 176.300 -0.175 0.000 1.146 318 R CA 2.260 58.286 56.100 -0.123 0.000 0.962 318 R CB -0.238 30.003 30.300 -0.098 0.000 0.863 318 R HN 0.269 nan 8.270 nan 0.000 0.442 319 K N -0.007 120.263 120.400 -0.216 0.000 2.057 319 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 319 K C 2.262 178.585 176.600 -0.461 0.000 1.050 319 K CA 1.333 57.445 56.287 -0.293 0.000 0.935 319 K CB -0.195 32.145 32.500 -0.266 0.000 0.715 319 K HN 0.300 nan 8.250 nan 0.000 0.439 320 A N 2.110 124.617 122.820 -0.522 0.000 1.908 320 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 320 A C 1.926 179.205 177.584 -0.509 0.000 1.181 320 A CA 1.650 53.188 52.037 -0.831 0.000 0.627 320 A CB -0.451 18.211 19.000 -0.564 0.000 0.818 320 A HN 0.337 nan 8.150 nan 0.000 0.445 321 E N -0.099 119.936 120.200 -0.274 0.000 2.110 321 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 321 E C 2.215 178.707 176.600 -0.180 0.000 0.988 321 E CA 1.008 57.311 56.400 -0.161 0.000 0.804 321 E CB -0.338 29.309 29.700 -0.089 0.000 0.745 321 E HN 0.630 nan 8.360 nan 0.000 0.458 322 A N 1.179 123.859 122.820 -0.234 0.000 2.015 322 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 322 A C 2.475 179.868 177.584 -0.318 0.000 1.163 322 A CA 0.825 52.736 52.037 -0.210 0.000 0.646 322 A CB -0.332 18.551 19.000 -0.196 0.000 0.806 322 A HN 0.099 nan 8.150 nan 0.000 0.448 323 V N -0.021 119.573 119.914 -0.533 0.000 2.346 323 V HA -0.178 3.941 4.120 -0.001 0.000 0.244 323 V C 2.517 178.530 176.094 -0.135 0.000 1.037 323 V CA 1.667 63.583 62.300 -0.640 0.000 1.029 323 V CB -0.657 30.737 31.823 -0.715 0.000 0.663 323 V HN 0.560 nan 8.190 nan 0.000 0.454 324 L N -0.341 120.848 121.223 -0.056 0.000 2.046 324 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 324 L C 2.561 179.478 176.870 0.078 0.000 1.077 324 L CA 1.690 56.579 54.840 0.081 0.000 0.747 324 L CB -0.615 41.492 42.059 0.079 0.000 0.896 324 L HN 0.388 nan 8.230 nan 0.000 0.432 325 E N 0.083 120.294 120.200 0.018 0.000 2.077 325 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 325 E C 2.217 178.896 176.600 0.131 0.000 0.989 325 E CA 1.020 57.452 56.400 0.055 0.000 0.800 325 E CB -0.286 29.416 29.700 0.004 0.000 0.746 325 E HN 0.539 nan 8.360 nan 0.000 0.452 326 G N 1.223 110.103 108.800 0.134 0.000 2.446 326 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 326 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 326 G C 1.562 176.530 174.900 0.113 0.000 1.168 326 G CA 0.648 45.870 45.100 0.203 0.000 0.771 326 G HN 0.092 nan 8.290 nan 0.000 0.551 327 L N -0.992 120.299 121.223 0.113 0.000 2.093 327 L HA 0.075 4.414 4.340 -0.001 0.000 0.208 327 L C 2.541 179.359 176.870 -0.087 0.000 1.085 327 L CA 0.802 55.580 54.840 -0.103 0.000 0.755 327 L CB -0.369 41.726 42.059 0.061 0.000 0.904 327 L HN 0.248 nan 8.230 nan 0.000 0.435 328 F N 0.710 120.653 119.950 -0.011 0.000 2.146 328 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 328 F C 2.436 178.247 175.800 0.019 0.000 1.096 328 F CA 1.232 59.259 58.000 0.045 0.000 1.275 328 F CB -0.143 38.877 39.000 0.034 0.000 1.008 328 F HN -0.018 nan 8.300 nan 0.000 0.480 329 A N 0.280 123.210 122.820 0.182 0.000 1.930 329 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 329 A C 2.355 179.918 177.584 -0.036 0.000 1.175 329 A CA 1.627 53.712 52.037 0.080 0.000 0.627 329 A CB -1.458 17.612 19.000 0.116 0.000 0.815 329 A HN 0.491 nan 8.150 nan 0.000 0.443 330 A N -1.050 121.732 122.820 -0.064 0.000 1.855 330 A HA -0.002 4.317 4.320 -0.001 0.000 0.215 330 A C 2.048 179.655 177.584 0.038 0.000 1.191 330 A CA 1.508 53.523 52.037 -0.036 0.000 0.613 330 A CB -0.817 18.058 19.000 -0.209 0.000 0.829 330 A HN 0.534 nan 8.150 nan 0.000 0.442 331 Y N 0.651 120.970 120.300 0.030 0.000 2.373 331 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 331 Y C 2.810 178.628 175.900 -0.136 0.000 1.129 331 Y CA 1.088 59.184 58.100 -0.008 0.000 1.226 331 Y CB -1.402 37.076 38.460 0.029 0.000 1.000 331 Y HN 0.240 nan 8.280 nan 0.000 0.549 332 T N -0.388 114.080 114.554 -0.142 0.000 2.812 332 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 332 T C 2.027 176.588 174.700 -0.233 0.000 1.042 332 T CA 1.123 63.054 62.100 -0.281 0.000 1.140 332 T CB -0.045 68.517 68.868 -0.511 0.000 0.870 332 T HN 0.265 nan 8.240 nan 0.000 0.445 333 R N -0.332 119.991 120.500 -0.294 0.000 2.119 333 R HA 0.041 4.380 4.340 -0.001 0.000 0.222 333 R C -0.090 175.753 176.300 -0.761 0.000 1.088 333 R CA 0.839 56.605 56.100 -0.556 0.000 0.984 333 R CB 0.161 30.012 30.300 -0.748 0.000 0.884 333 R HN 0.388 nan 8.270 nan 0.000 0.447 334 Y N -0.121 120.184 120.300 0.008 0.000 2.584 334 Y HA 0.258 4.808 4.550 -0.001 0.000 0.358 334 Y C -1.866 174.065 175.900 0.052 0.000 1.028 334 Y CA -2.725 55.391 58.100 0.026 0.000 1.148 334 Y CB 1.183 39.663 38.460 0.032 0.000 1.126 334 Y HN -0.033 nan 8.280 nan 0.000 0.658 335 P HA -0.203 nan 4.420 nan 0.000 0.222 335 P C 0.944 178.265 177.300 0.035 0.000 1.147 335 P CA 1.453 64.580 63.100 0.045 0.000 0.790 335 P CB 0.443 32.132 31.700 -0.018 0.000 0.780 336 E N -0.394 119.848 120.200 0.070 0.000 2.472 336 E HA -0.120 4.230 4.350 -0.001 0.000 0.200 336 E C 1.548 178.177 176.600 0.048 0.000 1.046 336 E CA 0.531 56.957 56.400 0.043 0.000 0.871 336 E CB -0.777 28.957 29.700 0.056 0.000 0.806 336 E HN 0.195 nan 8.360 nan 0.000 0.533 337 L N 0.754 122.040 121.223 0.106 0.000 2.341 337 L HA 0.182 4.522 4.340 -0.001 0.000 0.214 337 L C 1.115 178.019 176.870 0.057 0.000 1.115 337 L CA 0.553 55.476 54.840 0.137 0.000 0.820 337 L CB -0.479 41.753 42.059 0.288 0.000 0.944 337 L HN 0.086 nan 8.230 nan 0.000 0.452 338 L N 0.204 121.384 121.223 -0.073 0.000 2.452 338 L HA 0.173 4.512 4.340 -0.001 0.000 0.267 338 L C -1.824 174.902 176.870 -0.240 0.000 1.188 338 L CA -1.697 52.953 54.840 -0.318 0.000 0.821 338 L CB -0.257 41.560 42.059 -0.404 0.000 1.102 338 L HN -0.076 nan 8.230 nan 0.000 0.470 339 P HA 0.088 nan 4.420 nan 0.000 0.269 339 P C 0.057 177.243 177.300 -0.190 0.000 1.209 339 P CA -0.111 62.871 63.100 -0.197 0.000 0.776 339 P CB 0.533 32.104 31.700 -0.216 0.000 0.876 340 R N 1.450 121.881 120.500 -0.115 0.000 2.105 340 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 340 R C 1.645 177.880 176.300 -0.109 0.000 1.135 340 R CA 1.692 57.735 56.100 -0.095 0.000 0.967 340 R CB -0.306 29.957 30.300 -0.061 0.000 0.861 340 R HN 0.564 nan 8.270 nan 0.000 0.442 341 E N -0.186 119.943 120.200 -0.118 0.000 2.118 341 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 341 E C 1.918 178.427 176.600 -0.151 0.000 0.992 341 E CA 1.151 57.483 56.400 -0.113 0.000 0.804 341 E CB -0.146 29.494 29.700 -0.100 0.000 0.741 341 E HN 0.104 nan 8.360 nan 0.000 0.458 342 V N 0.825 120.593 119.914 -0.244 0.000 2.346 342 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 342 V C 2.173 178.149 176.094 -0.196 0.000 1.037 342 V CA 1.610 63.737 62.300 -0.288 0.000 1.029 342 V CB -0.593 30.877 31.823 -0.588 0.000 0.663 342 V HN 0.229 nan 8.190 nan 0.000 0.454 343 Q N 0.325 120.014 119.800 -0.185 0.000 2.173 343 Q HA -0.254 4.085 4.340 -0.001 0.000 0.208 343 Q C 2.316 178.267 176.000 -0.082 0.000 0.989 343 Q CA 1.880 57.611 55.803 -0.120 0.000 0.872 343 Q CB -0.465 28.215 28.738 -0.097 0.000 0.909 343 Q HN 0.676 nan 8.270 nan 0.000 0.420 344 A N 1.040 123.813 122.820 -0.080 0.000 2.067 344 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 344 A C 1.716 179.276 177.584 -0.040 0.000 1.158 344 A CA 1.193 53.198 52.037 -0.053 0.000 0.661 344 A CB -0.098 18.871 19.000 -0.052 0.000 0.801 344 A HN 0.186 nan 8.150 nan 0.000 0.452 345 K N -0.560 119.811 120.400 -0.049 0.000 2.361 345 K HA 0.271 4.591 4.320 -0.001 0.000 0.196 345 K C 1.386 177.982 176.600 -0.007 0.000 1.039 345 K CA 0.237 56.510 56.287 -0.023 0.000 1.001 345 K CB -0.066 32.418 32.500 -0.026 0.000 0.795 345 K HN 0.469 nan 8.250 nan 0.000 0.495 346 I N 1.705 122.260 120.570 -0.025 0.000 2.194 346 I HA -0.226 3.943 4.170 -0.001 0.000 0.246 346 I C -0.944 175.172 176.117 -0.002 0.000 1.093 346 I CA 1.363 62.652 61.300 -0.019 0.000 1.355 346 I CB -0.903 37.075 38.000 -0.036 0.000 1.046 346 I HN 0.062 nan 8.210 nan 0.000 0.413 347 P HA -0.156 nan 4.420 nan 0.000 0.221 347 P C 1.431 178.744 177.300 0.022 0.000 1.150 347 P CA 1.304 64.409 63.100 0.008 0.000 0.800 347 P CB 0.052 31.754 31.700 0.004 0.000 0.787 348 E N -0.552 119.667 120.200 0.032 0.000 2.140 348 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 348 E C 1.303 177.943 176.600 0.065 0.000 0.973 348 E CA 0.666 57.098 56.400 0.053 0.000 0.829 348 E CB 0.147 29.890 29.700 0.073 0.000 0.781 348 E HN 0.107 nan 8.360 nan 0.000 0.466 349 E N -0.112 120.129 120.200 0.068 0.000 2.460 349 E HA 0.183 4.532 4.350 -0.001 0.000 0.200 349 E C 0.717 177.350 176.600 0.056 0.000 1.011 349 E CA 0.614 57.062 56.400 0.079 0.000 0.912 349 E CB 1.241 31.004 29.700 0.104 0.000 0.953 349 E HN 0.289 nan 8.360 nan 0.000 0.494 350 G N 1.333 110.154 108.800 0.035 0.000 2.707 350 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.686 350 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.686 350 G C 0.157 175.053 174.900 -0.006 0.000 1.315 350 G CA -0.174 44.937 45.100 0.020 0.000 0.832 350 G HN 0.154 nan 8.290 nan 0.000 0.573 351 L N 0.169 121.369 121.223 -0.039 0.000 2.044 351 L HA 0.261 4.601 4.340 -0.001 0.000 0.205 351 L C 2.533 179.341 176.870 -0.104 0.000 1.075 351 L CA 2.961 57.756 54.840 -0.075 0.000 0.747 351 L CB -0.689 41.311 42.059 -0.099 0.000 0.903 351 L HN 0.735 nan 8.230 nan 0.000 0.435 352 E N -0.360 119.748 120.200 -0.153 0.000 2.077 352 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 352 E C 2.316 178.944 176.600 0.047 0.000 0.989 352 E CA 1.257 57.570 56.400 -0.144 0.000 0.800 352 E CB -0.232 29.238 29.700 -0.383 0.000 0.746 352 E HN 0.260 nan 8.360 nan 0.000 0.452 353 R N 0.569 121.106 120.500 0.061 0.000 2.073 353 R HA 0.070 4.409 4.340 -0.001 0.000 0.229 353 R C 1.994 178.367 176.300 0.120 0.000 1.120 353 R CA 1.556 57.730 56.100 0.124 0.000 0.967 353 R CB -0.813 29.557 30.300 0.116 0.000 0.862 353 R HN 0.173 nan 8.270 nan 0.000 0.436 354 A N -0.265 122.597 122.820 0.070 0.000 1.908 354 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 354 A C 2.321 179.955 177.584 0.082 0.000 1.181 354 A CA 1.891 53.961 52.037 0.055 0.000 0.627 354 A CB -0.769 18.230 19.000 -0.002 0.000 0.818 354 A HN 0.188 nan 8.150 nan 0.000 0.445 355 V N -1.383 118.572 119.914 0.069 0.000 2.379 355 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 355 V C 2.652 178.890 176.094 0.240 0.000 1.044 355 V CA 1.785 64.162 62.300 0.129 0.000 1.036 355 V CB -0.903 30.913 31.823 -0.012 0.000 0.664 355 V HN 0.792 nan 8.190 nan 0.000 0.453 356 C N 0.470 119.917 119.300 0.243 0.000 2.413 356 C HA -0.197 4.262 4.460 -0.001 0.000 0.276 356 C C 2.581 177.691 174.990 0.200 0.000 1.236 356 C CA 1.531 60.702 59.018 0.254 0.000 1.735 356 C CB -1.181 26.724 27.740 0.277 0.000 2.031 356 C HN 0.632 nan 8.230 nan 0.000 0.474 357 D N -1.060 119.469 120.400 0.216 0.000 2.123 357 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 357 D C 1.745 178.162 176.300 0.195 0.000 0.992 357 D CA 1.538 55.662 54.000 0.206 0.000 0.833 357 D CB -0.645 40.263 40.800 0.180 0.000 0.954 357 D HN 0.690 nan 8.370 nan 0.000 0.455 358 Y N 1.279 121.612 120.300 0.056 0.000 2.163 358 Y HA -0.108 4.441 4.550 -0.001 0.000 0.288 358 Y C 2.226 178.160 175.900 0.057 0.000 1.136 358 Y CA 0.962 59.074 58.100 0.021 0.000 1.147 358 Y CB -0.479 37.965 38.460 -0.025 0.000 0.987 358 Y HN -0.094 nan 8.280 nan 0.000 0.509 359 I N -0.181 120.409 120.570 0.032 0.000 2.163 359 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 359 I C 2.639 178.715 176.117 -0.068 0.000 1.081 359 I CA 1.264 62.548 61.300 -0.027 0.000 1.353 359 I CB -0.826 37.254 38.000 0.133 0.000 1.054 359 I HN 0.247 nan 8.210 nan 0.000 0.407 360 A N 0.753 123.550 122.820 -0.039 0.000 2.032 360 A HA -0.069 4.250 4.320 -0.001 0.000 0.221 360 A C 1.617 179.206 177.584 0.009 0.000 1.165 360 A CA 1.661 53.678 52.037 -0.033 0.000 0.645 360 A CB -1.360 17.691 19.000 0.085 0.000 0.807 360 A HN 0.460 nan 8.150 nan 0.000 0.453 364 D N 0.119 120.442 120.400 -0.128 0.000 2.097 364 D HA -0.059 4.580 4.640 -0.001 0.000 0.195 364 D C 2.051 178.336 176.300 -0.026 0.000 0.989 364 D CA 1.542 55.397 54.000 -0.241 0.000 0.827 364 D CB -0.149 40.588 40.800 -0.106 0.000 0.966 364 D HN 0.596 nan 8.370 nan 0.000 0.456 365 R N -0.441 120.093 120.500 0.058 0.000 2.073 365 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 365 R C 2.320 178.676 176.300 0.094 0.000 1.134 365 R CA 0.969 57.121 56.100 0.087 0.000 0.952 365 R CB -0.652 29.694 30.300 0.076 0.000 0.850 365 R HN 0.157 nan 8.270 nan 0.000 0.433 366 F N 1.203 121.136 119.950 -0.028 0.000 2.095 366 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 366 F C 2.301 178.114 175.800 0.021 0.000 1.104 366 F CA 1.922 59.911 58.000 -0.018 0.000 1.232 366 F CB -0.472 38.493 39.000 -0.058 0.000 0.987 366 F HN 0.195 nan 8.300 nan 0.000 0.475 367 A N 0.135 123.088 122.820 0.222 0.000 1.883 367 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 367 A C 2.093 179.818 177.584 0.235 0.000 1.186 367 A CA 1.931 54.092 52.037 0.206 0.000 0.624 367 A CB -1.325 17.730 19.000 0.090 0.000 0.822 367 A HN 0.508 nan 8.150 nan 0.000 0.444 368 L N -0.031 121.341 121.223 0.248 0.000 1.994 368 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 368 L C 2.238 179.200 176.870 0.152 0.000 1.071 368 L CA 2.587 57.561 54.840 0.223 0.000 0.745 368 L CB -0.737 41.436 42.059 0.190 0.000 0.892 368 L HN 0.544 nan 8.230 nan 0.000 0.431 369 E N -0.333 119.880 120.200 0.023 0.000 2.038 369 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 369 E C 2.197 178.744 176.600 -0.088 0.000 1.000 369 E CA 1.336 57.695 56.400 -0.068 0.000 0.803 369 E CB -0.453 29.134 29.700 -0.188 0.000 0.750 369 E HN 0.659 nan 8.360 nan 0.000 0.448 370 A N 0.855 123.571 122.820 -0.174 0.000 1.917 370 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 370 A C 2.092 179.707 177.584 0.052 0.000 1.182 370 A CA 1.848 53.839 52.037 -0.076 0.000 0.633 370 A CB -0.941 18.066 19.000 0.012 0.000 0.819 370 A HN 0.484 nan 8.150 nan 0.000 0.448 371 Y N 0.279 120.570 120.300 -0.014 0.000 2.181 371 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 371 Y C 2.484 178.364 175.900 -0.033 0.000 1.146 371 Y CA 2.120 60.208 58.100 -0.019 0.000 1.164 371 Y CB -0.278 38.186 38.460 0.007 0.000 0.982 371 Y HN 0.250 nan 8.280 nan 0.000 0.515 372 R N 0.231 120.720 120.500 -0.019 0.000 2.092 372 R HA -0.118 4.222 4.340 -0.001 0.000 0.231 372 R C 2.245 178.454 176.300 -0.150 0.000 1.119 372 R CA 1.510 57.539 56.100 -0.119 0.000 0.970 372 R CB -0.322 29.988 30.300 0.017 0.000 0.864 372 R HN 0.451 nan 8.270 nan 0.000 0.440 373 R N 0.891 121.329 120.500 -0.103 0.000 2.339 373 R HA -0.005 4.335 4.340 -0.001 0.000 0.199 373 R C 1.183 177.426 176.300 -0.095 0.000 1.018 373 R CA 0.765 56.814 56.100 -0.085 0.000 1.036 373 R CB -0.143 30.120 30.300 -0.061 0.000 0.899 373 R HN 0.232 nan 8.270 nan 0.000 0.473 374 L N 0.039 121.167 121.223 -0.158 0.000 2.529 374 L HA 0.192 4.531 4.340 -0.001 0.000 0.223 374 L C 0.138 176.903 176.870 -0.175 0.000 1.113 374 L CA 0.027 54.771 54.840 -0.160 0.000 0.861 374 L CB 0.352 42.281 42.059 -0.218 0.000 1.012 374 L HN 0.118 nan 8.230 nan 0.000 0.461 375 S N -1.330 114.253 115.700 -0.194 0.000 2.600 375 S HA 0.551 5.020 4.470 -0.001 0.000 0.300 375 S C -2.081 172.454 174.600 -0.110 0.000 1.087 375 S CA -0.937 57.168 58.200 -0.157 0.000 0.965 375 S CB 1.913 64.997 63.200 -0.194 0.000 1.089 375 S HN -0.089 nan 8.310 nan 0.000 0.496 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 376 P CB 0.000 31.669 31.700 -0.051 0.000 0.726