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 3iz6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAERGGERGG ERGGFGRGFG RGGRGDRGGR RGGRRGPRQE EEKWVPVTKL DATA SEQUENCE GRLVKEGRFS KIEEIYLHSL PVKEHQIVET LVPGLKDEVM KITPVQKQTR DATA SEQUENCE AGQRTRFKAF VVVGDNNGHV GLGVKCAKEV ATAIRGAIIL AKLSVVPVRR DATA SEQUENCE GYWGNKIGQP HTVPCKVTGK CGSVTVRMVP APRGSGIVAA RVPKKVLQFA DATA SEQUENCE GIEDVFTSSR GSTKTLGNFV KATFDCLMKT YGFLTPDFWR DTKFVKSPFQ DATA SEQUENCE EYTDLLAKPT KAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.121 176.300 -0.298 0.000 1.140 1 M CA 0.000 55.026 55.300 -0.457 0.000 0.988 1 M CB 0.000 32.211 32.600 -0.648 0.000 1.302 2 A N 0.360 123.051 122.820 -0.216 0.000 2.374 2 A HA 0.728 5.048 4.320 0.000 0.000 0.317 2 A C 0.221 177.732 177.584 -0.122 0.000 1.094 2 A CA 0.414 52.356 52.037 -0.158 0.000 0.765 2 A CB 2.009 20.944 19.000 -0.109 0.000 1.268 2 A HN 0.613 nan 8.150 nan 0.000 0.438 3 E N 1.117 121.257 120.200 -0.100 0.000 3.590 3 E HA 0.097 4.447 4.350 0.000 0.000 0.223 3 E C 1.291 177.836 176.600 -0.091 0.000 1.195 3 E CA -0.162 56.168 56.400 -0.117 0.000 1.670 3 E CB 0.062 29.740 29.700 -0.037 0.000 1.578 3 E HN 0.636 nan 8.360 nan 0.000 0.763 4 R N 0.822 121.295 120.500 -0.044 0.000 2.043 4 R HA 0.286 4.626 4.340 0.000 0.000 0.221 4 R C 1.178 177.464 176.300 -0.024 0.000 1.196 4 R CA 1.186 57.271 56.100 -0.024 0.000 0.949 4 R CB -0.119 30.177 30.300 -0.007 0.000 0.838 4 R HN 0.162 nan 8.270 nan 0.000 0.446 5 G N -1.511 107.279 108.800 -0.016 0.000 3.176 5 G HA2 0.496 4.456 3.960 0.000 0.000 0.272 5 G HA3 0.496 4.456 3.960 0.000 0.000 0.272 5 G C -0.491 174.405 174.900 -0.006 0.000 1.349 5 G CA -0.221 44.867 45.100 -0.020 0.000 0.953 5 G HN 0.349 nan 8.290 nan 0.000 0.559 6 G N -0.782 108.014 108.800 -0.006 0.000 3.434 6 G HA2 0.447 4.407 3.960 0.000 0.000 0.192 6 G HA3 0.447 4.407 3.960 0.000 0.000 0.192 6 G C 0.263 175.165 174.900 0.003 0.000 1.704 6 G CA 0.261 45.360 45.100 -0.001 0.000 0.936 6 G HN 0.792 nan 8.290 nan 0.000 0.623 7 E N 0.817 121.019 120.200 0.002 0.000 2.900 7 E HA -0.112 4.238 4.350 0.000 0.000 0.259 7 E C 0.464 177.067 176.600 0.006 0.000 0.918 7 E CA 0.629 57.031 56.400 0.004 0.000 0.960 7 E CB 1.271 30.972 29.700 0.002 0.000 0.908 7 E HN 0.683 nan 8.360 nan 0.000 0.511 8 R N 2.078 122.585 120.500 0.011 0.000 3.815 8 R HA 0.290 4.631 4.340 0.000 0.000 0.133 8 R C 1.012 177.323 176.300 0.018 0.000 1.740 8 R CA 0.564 56.672 56.100 0.012 0.000 1.270 8 R CB 0.066 30.372 30.300 0.011 0.000 1.340 8 R HN 0.595 nan 8.270 nan 0.000 0.449 9 G N -1.137 107.677 108.800 0.023 0.000 3.394 9 G HA2 0.151 4.111 3.960 0.000 0.000 0.153 9 G HA3 0.151 4.111 3.960 0.000 0.000 0.153 9 G C 0.795 175.716 174.900 0.035 0.000 1.355 9 G CA 0.328 45.445 45.100 0.029 0.000 1.281 9 G HN 0.440 nan 8.290 nan 0.000 0.738 10 G N 0.080 108.900 108.800 0.034 0.000 2.437 10 G HA2 0.069 4.029 3.960 0.000 0.000 0.212 10 G HA3 0.069 4.029 3.960 0.000 0.000 0.212 10 G C 1.271 176.197 174.900 0.042 0.000 1.174 10 G CA 1.466 46.590 45.100 0.040 0.000 0.811 10 G HN 0.533 nan 8.290 nan 0.000 0.537 11 E N 0.362 120.582 120.200 0.034 0.000 2.170 11 E HA -0.372 3.978 4.350 0.000 0.000 0.229 11 E C 2.397 179.015 176.600 0.030 0.000 1.074 11 E CA 1.900 58.318 56.400 0.030 0.000 0.930 11 E CB -0.259 29.452 29.700 0.018 0.000 0.806 11 E HN 0.380 nan 8.360 nan 0.000 0.478 12 R N -0.529 119.985 120.500 0.025 0.000 2.094 12 R HA -0.145 4.195 4.340 0.000 0.000 0.239 12 R C 2.161 178.486 176.300 0.042 0.000 1.137 12 R CA 1.789 57.902 56.100 0.022 0.000 0.943 12 R CB -0.639 29.673 30.300 0.020 0.000 0.850 12 R HN 0.287 nan 8.270 nan 0.000 0.433 13 G N -0.785 108.050 108.800 0.058 0.000 3.210 13 G HA2 0.122 4.082 3.960 0.000 0.000 0.220 13 G HA3 0.122 4.082 3.960 0.000 0.000 0.220 13 G C 0.515 175.475 174.900 0.100 0.000 1.200 13 G CA 0.269 45.416 45.100 0.079 0.000 0.834 13 G HN 0.495 nan 8.290 nan 0.000 0.524 14 G N -0.420 108.440 108.800 0.100 0.000 3.022 14 G HA2 0.387 4.348 3.960 0.000 0.000 0.157 14 G HA3 0.387 4.348 3.960 0.000 0.000 0.157 14 G C 0.495 175.521 174.900 0.211 0.000 1.691 14 G CA -0.020 45.155 45.100 0.126 0.000 1.079 14 G HN 0.357 nan 8.290 nan 0.000 0.549 15 F N -0.137 119.830 119.950 0.028 0.000 1.897 15 F HA -0.317 4.210 4.527 0.000 0.000 0.219 15 F C 2.059 177.885 175.800 0.044 0.000 0.336 15 F CA 2.272 60.286 58.000 0.023 0.000 0.735 15 F CB -1.044 37.957 39.000 0.001 0.000 2.719 15 F HN 0.770 nan 8.300 nan 0.000 0.502 16 G N 0.563 109.339 108.800 -0.041 0.000 2.631 16 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 16 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 16 G C 1.409 176.380 174.900 0.118 0.000 1.095 16 G CA 1.302 46.314 45.100 -0.147 0.000 0.727 16 G HN 0.866 nan 8.290 nan 0.000 0.587 17 R N -0.378 120.217 120.500 0.159 0.000 2.462 17 R HA -0.318 4.022 4.340 0.000 0.000 0.238 17 R C 2.481 178.871 176.300 0.150 0.000 0.980 17 R CA 2.492 58.689 56.100 0.161 0.000 0.889 17 R CB -0.999 29.377 30.300 0.127 0.000 0.911 17 R HN 0.391 nan 8.270 nan 0.000 0.448 18 G N -1.016 107.863 108.800 0.132 0.000 2.394 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.214 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.214 18 G C 1.195 176.173 174.900 0.130 0.000 1.176 18 G CA 0.541 45.705 45.100 0.106 0.000 0.786 18 G HN 0.416 nan 8.290 nan 0.000 0.533 19 F N 2.461 122.442 119.950 0.051 0.000 2.186 19 F HA 0.068 4.595 4.527 0.000 0.000 0.299 19 F C 2.559 178.442 175.800 0.140 0.000 1.090 19 F CA 1.411 59.461 58.000 0.082 0.000 1.307 19 F CB -0.394 38.664 39.000 0.097 0.000 1.019 19 F HN 0.124 nan 8.300 nan 0.000 0.489 20 G N 0.107 109.124 108.800 0.362 0.000 2.491 20 G HA2 -0.379 3.582 3.960 0.000 0.000 0.218 20 G HA3 -0.379 3.582 3.960 0.000 0.000 0.218 20 G C 1.730 176.637 174.900 0.012 0.000 1.180 20 G CA 1.120 46.382 45.100 0.270 0.000 0.774 20 G HN 0.294 nan 8.290 nan 0.000 0.562 21 R N 0.514 121.032 120.500 0.030 0.000 2.082 21 R HA 0.007 4.348 4.340 0.000 0.000 0.234 21 R C 2.808 179.074 176.300 -0.057 0.000 1.136 21 R CA 2.085 58.182 56.100 -0.005 0.000 0.935 21 R CB -1.208 29.104 30.300 0.019 0.000 0.842 21 R HN 0.282 nan 8.270 nan 0.000 0.430 22 G N -1.249 107.503 108.800 -0.080 0.000 2.433 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 22 G C 1.564 176.359 174.900 -0.175 0.000 1.186 22 G CA 0.744 45.776 45.100 -0.113 0.000 0.779 22 G HN 0.535 nan 8.290 nan 0.000 0.543 23 G N 0.381 109.001 108.800 -0.299 0.000 2.422 23 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 23 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 23 G C 1.919 176.637 174.900 -0.303 0.000 1.146 23 G CA 0.889 45.737 45.100 -0.421 0.000 0.769 23 G HN 0.440 nan 8.290 nan 0.000 0.547 24 R N 0.097 120.455 120.500 -0.237 0.000 2.103 24 R HA -0.101 4.239 4.340 0.000 0.000 0.242 24 R C 2.885 179.098 176.300 -0.146 0.000 1.142 24 R CA 1.295 57.285 56.100 -0.184 0.000 0.960 24 R CB -0.703 29.520 30.300 -0.129 0.000 0.858 24 R HN 0.367 nan 8.270 nan 0.000 0.439 25 G N 0.992 109.719 108.800 -0.122 0.000 2.514 25 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 25 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 25 G C 0.917 175.759 174.900 -0.097 0.000 1.198 25 G CA 1.270 46.316 45.100 -0.089 0.000 0.780 25 G HN 0.278 nan 8.290 nan 0.000 0.565 26 D N 0.431 120.764 120.400 -0.112 0.000 2.355 26 D HA 0.059 4.699 4.640 0.000 0.000 0.218 26 D C 1.200 177.448 176.300 -0.088 0.000 1.004 26 D CA 0.276 54.224 54.000 -0.087 0.000 0.880 26 D CB 0.293 41.032 40.800 -0.101 0.000 0.911 26 D HN 0.514 nan 8.370 nan 0.000 0.528 27 R N -0.692 119.745 120.500 -0.106 0.000 2.854 27 R HA 0.621 4.961 4.340 0.000 0.000 0.271 27 R C 0.539 176.785 176.300 -0.090 0.000 0.996 27 R CA -0.761 55.287 56.100 -0.086 0.000 0.961 27 R CB 1.406 31.654 30.300 -0.088 0.000 1.182 27 R HN -0.116 nan 8.270 nan 0.000 0.479 28 G N -0.941 107.815 108.800 -0.072 0.000 2.828 28 G HA2 0.184 4.144 3.960 0.000 0.000 0.463 28 G HA3 0.184 4.144 3.960 0.000 0.000 0.463 28 G C 0.422 175.271 174.900 -0.084 0.000 1.394 28 G CA 0.100 45.157 45.100 -0.071 0.000 0.862 28 G HN 1.423 nan 8.290 nan 0.000 0.540 29 G N -1.669 107.080 108.800 -0.085 0.000 3.511 29 G HA2 0.403 4.363 3.960 0.000 0.000 0.218 29 G HA3 0.403 4.363 3.960 0.000 0.000 0.218 29 G C 0.971 175.822 174.900 -0.082 0.000 1.001 29 G CA 1.488 46.543 45.100 -0.076 0.000 0.877 29 G HN 2.338 nan 8.290 nan 0.000 0.450 30 R N -0.380 120.049 120.500 -0.119 0.000 1.660 30 R HA 0.021 4.361 4.340 0.000 0.000 0.029 30 R C 0.088 176.238 176.300 -0.249 0.000 0.821 30 R CA 0.642 56.667 56.100 -0.124 0.000 3.494 30 R CB -0.298 29.955 30.300 -0.078 0.000 0.778 30 R HN 0.400 nan 8.270 nan 0.000 0.576 31 R N 1.353 121.638 120.500 -0.359 0.000 2.573 31 R HA 0.646 4.986 4.340 0.000 0.000 0.272 31 R C 0.675 176.717 176.300 -0.429 0.000 1.009 31 R CA 0.345 55.978 56.100 -0.778 0.000 1.059 31 R CB 0.950 30.884 30.300 -0.610 0.000 1.112 31 R HN 0.531 nan 8.270 nan 0.000 0.517 32 G N 0.183 108.764 108.800 -0.365 0.000 2.509 32 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 32 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 32 G C 0.271 175.121 174.900 -0.084 0.000 1.152 32 G CA -0.380 44.650 45.100 -0.118 0.000 0.951 32 G HN 0.848 nan 8.290 nan 0.000 0.559 33 G N -1.500 107.260 108.800 -0.066 0.000 2.882 33 G HA2 0.536 4.496 3.960 0.000 0.000 0.164 33 G HA3 0.536 4.496 3.960 0.000 0.000 0.164 33 G C 1.066 175.928 174.900 -0.064 0.000 1.429 33 G CA 0.943 46.015 45.100 -0.047 0.000 1.059 33 G HN 0.707 nan 8.290 nan 0.000 0.581 34 R N -0.801 119.672 120.500 -0.045 0.000 2.105 34 R HA 0.100 4.440 4.340 0.000 0.000 0.214 34 R C 2.378 178.666 176.300 -0.020 0.000 1.091 34 R CA 0.673 56.754 56.100 -0.031 0.000 1.007 34 R CB 0.115 30.397 30.300 -0.030 0.000 0.912 34 R HN 0.341 nan 8.270 nan 0.000 0.450 35 R N -1.650 118.838 120.500 -0.019 0.000 2.369 35 R HA 0.261 4.601 4.340 0.000 0.000 0.210 35 R C 0.780 177.074 176.300 -0.009 0.000 0.881 35 R CA 0.634 56.727 56.100 -0.012 0.000 1.031 35 R CB 0.089 30.383 30.300 -0.009 0.000 1.184 35 R HN 0.281 nan 8.270 nan 0.000 0.581 36 G N 2.268 111.058 108.800 -0.017 0.000 2.393 36 G HA2 -0.211 3.749 3.960 0.000 0.000 0.299 36 G HA3 -0.211 3.749 3.960 0.000 0.000 0.299 36 G C -2.031 172.876 174.900 0.011 0.000 0.990 36 G CA 0.599 45.693 45.100 -0.010 0.000 1.118 36 G HN 0.346 nan 8.290 nan 0.000 0.513 37 P HA 0.117 nan 4.420 nan 0.000 0.179 37 P C 1.783 179.094 177.300 0.018 0.000 0.855 37 P CA 0.626 63.735 63.100 0.014 0.000 0.988 37 P CB -0.119 31.584 31.700 0.005 0.000 0.777 38 R N 0.267 120.773 120.500 0.011 0.000 2.153 38 R HA -0.221 4.119 4.340 0.000 0.000 0.252 38 R C 1.960 178.275 176.300 0.025 0.000 1.158 38 R CA 1.806 57.914 56.100 0.013 0.000 0.975 38 R CB -1.446 28.858 30.300 0.006 0.000 0.871 38 R HN 0.063 nan 8.270 nan 0.000 0.450 39 Q N 0.793 120.605 119.800 0.020 0.000 2.135 39 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 39 Q C 1.842 177.874 176.000 0.055 0.000 0.981 39 Q CA 1.938 57.755 55.803 0.022 0.000 0.856 39 Q CB -0.280 28.456 28.738 -0.004 0.000 0.902 39 Q HN 0.431 nan 8.270 nan 0.000 0.425 40 E N 0.779 121.022 120.200 0.072 0.000 2.055 40 E HA -0.286 4.065 4.350 0.000 0.000 0.209 40 E C 1.780 178.467 176.600 0.146 0.000 1.036 40 E CA 1.911 58.385 56.400 0.122 0.000 0.849 40 E CB -0.289 29.481 29.700 0.116 0.000 0.767 40 E HN 0.485 nan 8.360 nan 0.000 0.461 41 E N 0.112 120.369 120.200 0.095 0.000 2.086 41 E HA -0.309 4.042 4.350 0.000 0.000 0.205 41 E C 1.976 178.656 176.600 0.132 0.000 1.027 41 E CA 1.991 58.445 56.400 0.090 0.000 0.830 41 E CB -0.169 29.549 29.700 0.030 0.000 0.751 41 E HN 0.409 nan 8.360 nan 0.000 0.456 42 E N 0.168 120.426 120.200 0.095 0.000 2.085 42 E HA -0.235 4.115 4.350 0.000 0.000 0.194 42 E C 2.167 178.832 176.600 0.108 0.000 0.994 42 E CA 1.155 57.606 56.400 0.086 0.000 0.801 42 E CB -0.121 29.608 29.700 0.049 0.000 0.743 42 E HN 0.178 nan 8.360 nan 0.000 0.453 43 K N 0.265 120.742 120.400 0.128 0.000 2.063 43 K HA -0.210 4.110 4.320 0.000 0.000 0.208 43 K C 1.783 178.483 176.600 0.167 0.000 1.048 43 K CA 1.478 57.851 56.287 0.143 0.000 0.928 43 K CB -0.191 32.417 32.500 0.180 0.000 0.713 43 K HN 0.180 nan 8.250 nan 0.000 0.442 44 W N 0.585 121.910 121.300 0.040 0.000 2.354 44 W HA -0.251 4.410 4.660 0.000 0.000 0.315 44 W C 1.637 178.144 176.519 -0.019 0.000 1.206 44 W CA 1.763 59.119 57.345 0.018 0.000 1.290 44 W CB -0.421 29.062 29.460 0.039 0.000 1.152 44 W HN -0.156 nan 8.180 nan 0.000 0.489 45 V N 1.544 121.666 119.914 0.347 0.000 2.250 45 V HA -0.308 3.812 4.120 0.000 0.000 0.250 45 V C -0.354 175.716 176.094 -0.038 0.000 1.060 45 V CA 2.263 64.666 62.300 0.173 0.000 1.030 45 V CB -2.499 29.431 31.823 0.179 0.000 0.643 45 V HN 0.101 nan 8.190 nan 0.000 0.445 46 P HA -0.064 nan 4.420 nan 0.000 0.201 46 P C 1.862 179.060 177.300 -0.171 0.000 0.995 46 P CA 1.542 64.594 63.100 -0.080 0.000 0.866 46 P CB -0.337 31.339 31.700 -0.040 0.000 0.652 47 V N -0.866 118.924 119.914 -0.207 0.000 2.363 47 V HA -0.419 3.701 4.120 0.000 0.000 0.256 47 V C 2.176 178.043 176.094 -0.379 0.000 1.123 47 V CA 2.923 65.037 62.300 -0.309 0.000 1.108 47 V CB -2.492 29.058 31.823 -0.455 0.000 0.843 47 V HN 0.327 nan 8.190 nan 0.000 0.461 48 T N -0.848 113.400 114.554 -0.510 0.000 2.652 48 T HA -0.307 4.043 4.350 0.000 0.000 0.267 48 T C 1.855 176.385 174.700 -0.282 0.000 1.039 48 T CA 2.067 63.867 62.100 -0.500 0.000 1.153 48 T CB -0.311 68.096 68.868 -0.770 0.000 0.863 48 T HN 0.655 nan 8.240 nan 0.000 0.428 49 K N 0.245 120.516 120.400 -0.216 0.000 2.074 49 K HA -0.130 4.190 4.320 0.000 0.000 0.209 49 K C 1.854 178.390 176.600 -0.108 0.000 1.048 49 K CA 0.939 57.148 56.287 -0.129 0.000 0.926 49 K CB -0.322 32.123 32.500 -0.091 0.000 0.713 49 K HN 0.113 nan 8.250 nan 0.000 0.444 50 L N 0.222 121.372 121.223 -0.121 0.000 1.861 50 L HA 0.019 4.359 4.340 0.000 0.000 0.236 50 L C 2.179 178.983 176.870 -0.110 0.000 1.072 50 L CA 2.194 56.972 54.840 -0.104 0.000 1.324 50 L CB -1.356 40.638 42.059 -0.108 0.000 1.126 50 L HN 0.288 nan 8.230 nan 0.000 0.635 51 G N -1.030 107.694 108.800 -0.126 0.000 2.469 51 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 51 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 51 G C -0.049 174.789 174.900 -0.104 0.000 1.150 51 G CA 0.734 45.769 45.100 -0.107 0.000 0.763 51 G HN 0.532 nan 8.290 nan 0.000 0.561 52 R N -1.659 118.761 120.500 -0.134 0.000 0.913 52 R HA -0.096 4.244 4.340 0.000 0.000 0.433 52 R C -0.771 175.476 176.300 -0.089 0.000 1.364 52 R CA 0.096 56.129 56.100 -0.111 0.000 1.039 52 R CB -1.366 28.890 30.300 -0.074 0.000 3.164 52 R HN 0.299 nan 8.270 nan 0.000 0.522 53 L N 1.886 123.061 121.223 -0.080 0.000 2.357 53 L HA 0.371 4.711 4.340 0.000 0.000 0.273 53 L C 1.579 178.433 176.870 -0.026 0.000 1.080 53 L CA -0.398 54.413 54.840 -0.049 0.000 0.803 53 L CB 1.530 43.569 42.059 -0.034 0.000 1.174 53 L HN 0.534 nan 8.230 nan 0.000 0.443 54 V N 1.736 121.644 119.914 -0.011 0.000 3.644 54 V HA 0.070 4.190 4.120 0.000 0.000 0.267 54 V C 0.528 176.628 176.094 0.010 0.000 1.277 54 V CA 0.402 62.703 62.300 0.001 0.000 1.096 54 V CB -0.542 31.286 31.823 0.009 0.000 0.828 54 V HN 0.937 nan 8.190 nan 0.000 0.446 55 K N 0.611 121.019 120.400 0.013 0.000 3.368 55 K HA -0.134 4.186 4.320 0.000 0.000 0.287 55 K C 0.036 176.650 176.600 0.023 0.000 1.316 55 K CA 1.012 57.310 56.287 0.019 0.000 0.841 55 K CB -1.988 30.522 32.500 0.017 0.000 1.492 55 K HN 0.619 nan 8.250 nan 0.000 0.511 56 E N -1.152 119.064 120.200 0.025 0.000 2.798 56 E HA 0.298 4.648 4.350 0.000 0.000 0.170 56 E C 0.832 177.449 176.600 0.029 0.000 0.912 56 E CA 0.497 56.913 56.400 0.026 0.000 1.349 56 E CB 0.796 30.511 29.700 0.026 0.000 1.023 56 E HN 0.371 nan 8.360 nan 0.000 0.475 57 G N 1.525 110.342 108.800 0.029 0.000 4.951 57 G HA2 -0.443 3.517 3.960 0.000 0.000 0.295 57 G HA3 -0.443 3.517 3.960 0.000 0.000 0.295 57 G C 0.645 175.571 174.900 0.042 0.000 1.540 57 G CA 0.267 45.385 45.100 0.029 0.000 1.044 57 G HN 0.161 nan 8.290 nan 0.000 0.731 58 R N -1.804 118.730 120.500 0.057 0.000 3.934 58 R HA -0.244 4.096 4.340 0.000 0.000 0.384 58 R C 1.332 177.728 176.300 0.160 0.000 0.241 58 R CA 2.325 58.482 56.100 0.095 0.000 1.241 58 R CB -1.925 28.432 30.300 0.095 0.000 0.999 58 R HN 1.170 nan 8.270 nan 0.000 0.562 59 F N 0.862 120.812 119.950 -0.001 0.000 2.403 59 F HA 0.168 4.695 4.527 0.000 0.000 0.263 59 F C 2.540 178.341 175.800 0.002 0.000 1.020 59 F CA 1.505 59.505 58.000 -0.001 0.000 1.091 59 F CB -1.001 37.999 39.000 -0.001 0.000 1.141 59 F HN 0.381 nan 8.300 nan 0.000 0.633 60 S N 1.321 116.908 115.700 -0.188 0.000 2.422 60 S HA -0.385 4.085 4.470 0.000 0.000 0.248 60 S C 2.040 176.533 174.600 -0.178 0.000 1.069 60 S CA 2.319 60.385 58.200 -0.224 0.000 1.214 60 S CB -0.800 62.380 63.200 -0.033 0.000 1.122 60 S HN 0.336 nan 8.310 nan 0.000 0.432 61 K N 0.504 120.858 120.400 -0.077 0.000 2.052 61 K HA -0.184 4.137 4.320 0.000 0.000 0.215 61 K C 2.041 178.611 176.600 -0.050 0.000 1.053 61 K CA 2.011 58.270 56.287 -0.047 0.000 0.934 61 K CB -0.527 31.966 32.500 -0.012 0.000 0.717 61 K HN 0.392 nan 8.250 nan 0.000 0.450 62 I N 0.511 121.045 120.570 -0.060 0.000 2.248 62 I HA -0.312 3.858 4.170 0.000 0.000 0.248 62 I C 2.555 178.644 176.117 -0.047 0.000 1.107 62 I CA 1.376 62.647 61.300 -0.048 0.000 1.373 62 I CB -0.415 37.555 38.000 -0.050 0.000 1.055 62 I HN 0.381 nan 8.210 nan 0.000 0.418 63 E N 1.267 121.409 120.200 -0.097 0.000 2.015 63 E HA -0.269 4.081 4.350 0.000 0.000 0.191 63 E C 2.222 178.824 176.600 0.004 0.000 0.991 63 E CA 1.103 57.461 56.400 -0.069 0.000 0.802 63 E CB -0.101 29.491 29.700 -0.179 0.000 0.759 63 E HN 0.333 nan 8.360 nan 0.000 0.447 64 E N 0.810 120.992 120.200 -0.031 0.000 2.086 64 E HA -0.232 4.118 4.350 0.000 0.000 0.200 64 E C 2.148 178.770 176.600 0.037 0.000 1.012 64 E CA 1.634 58.024 56.400 -0.016 0.000 0.812 64 E CB -0.277 29.396 29.700 -0.045 0.000 0.743 64 E HN 0.409 nan 8.360 nan 0.000 0.453 65 I N -0.350 120.260 120.570 0.067 0.000 2.315 65 I HA -0.239 3.931 4.170 0.000 0.000 0.248 65 I C 2.386 178.605 176.117 0.172 0.000 1.117 65 I CA 0.883 62.259 61.300 0.127 0.000 1.404 65 I CB -0.366 37.704 38.000 0.116 0.000 1.071 65 I HN 0.095 nan 8.210 nan 0.000 0.419 66 Y N 0.804 121.098 120.300 -0.011 0.000 2.373 66 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 66 Y C 2.067 177.945 175.900 -0.036 0.000 1.129 66 Y CA 0.926 59.008 58.100 -0.030 0.000 1.226 66 Y CB 0.009 38.446 38.460 -0.037 0.000 1.000 66 Y HN 0.020 nan 8.280 nan 0.000 0.549 67 L N -0.498 120.734 121.223 0.014 0.000 2.456 67 L HA -0.159 4.181 4.340 0.000 0.000 0.224 67 L C 2.032 178.884 176.870 -0.030 0.000 1.148 67 L CA 1.680 56.492 54.840 -0.047 0.000 0.825 67 L CB -0.864 41.185 42.059 -0.016 0.000 0.937 67 L HN 0.348 nan 8.230 nan 0.000 0.450 68 H N -2.112 116.900 119.070 -0.097 0.000 2.439 68 H HA 0.123 4.679 4.556 0.000 0.000 0.299 68 H C 2.053 177.297 175.328 -0.140 0.000 1.033 68 H CA 1.121 57.108 56.048 -0.102 0.000 1.348 68 H CB 0.110 29.830 29.762 -0.069 0.000 1.449 68 H HN 0.093 nan 8.280 nan 0.000 0.544 69 S N 0.467 115.968 115.700 -0.332 0.000 2.595 69 S HA 0.028 4.498 4.470 0.000 0.000 0.235 69 S C 1.858 176.223 174.600 -0.390 0.000 0.974 69 S CA 0.656 58.628 58.200 -0.380 0.000 0.942 69 S CB -0.092 63.007 63.200 -0.168 0.000 0.766 69 S HN 0.361 nan 8.310 nan 0.000 0.536 70 L N 0.688 121.670 121.223 -0.401 0.000 2.221 70 L HA 0.093 4.433 4.340 0.000 0.000 0.202 70 L C -0.927 175.761 176.870 -0.303 0.000 1.074 70 L CA 0.339 54.959 54.840 -0.366 0.000 0.795 70 L CB -1.336 40.493 42.059 -0.383 0.000 0.960 70 L HN 0.066 nan 8.230 nan 0.000 0.458 71 P HA -0.147 nan 4.420 nan 0.000 0.216 71 P C 1.934 178.771 177.300 -0.771 0.000 1.153 71 P CA 1.339 64.216 63.100 -0.372 0.000 0.858 71 P CB 0.011 31.573 31.700 -0.230 0.000 0.789 72 V N 0.196 119.695 119.914 -0.692 0.000 2.287 72 V HA -0.243 3.877 4.120 0.000 0.000 0.248 72 V C 2.435 178.334 176.094 -0.324 0.000 1.053 72 V CA 1.742 63.689 62.300 -0.587 0.000 1.027 72 V CB -1.018 30.575 31.823 -0.383 0.000 0.646 72 V HN 0.090 nan 8.190 nan 0.000 0.447 73 K N 0.064 120.305 120.400 -0.265 0.000 2.057 73 K HA -0.194 4.126 4.320 0.000 0.000 0.207 73 K C 2.200 178.725 176.600 -0.125 0.000 1.049 73 K CA 1.735 57.923 56.287 -0.164 0.000 0.931 73 K CB -0.329 32.076 32.500 -0.160 0.000 0.714 73 K HN 0.695 nan 8.250 nan 0.000 0.440 74 E N 0.195 120.306 120.200 -0.148 0.000 2.058 74 E HA -0.219 4.131 4.350 0.000 0.000 0.194 74 E C 1.812 178.404 176.600 -0.014 0.000 0.997 74 E CA 1.357 57.704 56.400 -0.088 0.000 0.801 74 E CB -0.132 29.510 29.700 -0.097 0.000 0.746 74 E HN 0.499 nan 8.360 nan 0.000 0.450 75 H N -0.189 118.841 119.070 -0.067 0.000 2.353 75 H HA -0.157 4.399 4.556 0.000 0.000 0.298 75 H C 2.370 177.669 175.328 -0.047 0.000 1.103 75 H CA 1.062 57.078 56.048 -0.053 0.000 1.293 75 H CB 0.118 29.855 29.762 -0.043 0.000 1.372 75 H HN 0.212 nan 8.280 nan 0.000 0.501 76 Q N 0.631 120.479 119.800 0.080 0.000 2.142 76 Q HA -0.192 4.148 4.340 0.000 0.000 0.213 76 Q C 0.888 176.897 176.000 0.015 0.000 1.004 76 Q CA 0.774 56.595 55.803 0.031 0.000 0.883 76 Q CB -0.670 28.068 28.738 0.000 0.000 0.939 76 Q HN 0.427 nan 8.270 nan 0.000 0.413 77 I N 1.058 121.630 120.570 0.004 0.000 3.089 77 I HA -0.156 4.014 4.170 0.000 0.000 0.321 77 I C 1.371 177.483 176.117 -0.009 0.000 1.222 77 I CA 0.600 61.894 61.300 -0.009 0.000 1.452 77 I CB -0.393 37.592 38.000 -0.025 0.000 1.321 77 I HN -0.061 nan 8.210 nan 0.000 0.539 78 V N 5.738 125.651 119.914 -0.002 0.000 3.252 78 V HA 0.174 4.294 4.120 0.000 0.000 0.320 78 V C 0.717 176.827 176.094 0.026 0.000 1.459 78 V CA 0.100 62.406 62.300 0.010 0.000 1.095 78 V CB -0.760 31.071 31.823 0.014 0.000 0.997 78 V HN 0.972 nan 8.190 nan 0.000 0.469 79 E N 0.496 120.706 120.200 0.017 0.000 2.358 79 E HA -0.185 4.165 4.350 0.000 0.000 0.246 79 E C 0.538 177.166 176.600 0.047 0.000 1.127 79 E CA 0.732 57.156 56.400 0.041 0.000 0.726 79 E CB -1.892 27.850 29.700 0.070 0.000 1.272 79 E HN 0.800 nan 8.360 nan 0.000 0.390 80 T N -3.051 111.508 114.554 0.008 0.000 3.253 80 T HA 0.382 4.732 4.350 0.000 0.000 0.299 80 T C -0.218 174.457 174.700 -0.042 0.000 0.927 80 T CA -0.484 61.596 62.100 -0.034 0.000 0.926 80 T CB 0.362 69.222 68.868 -0.014 0.000 1.183 80 T HN 0.079 nan 8.240 nan 0.000 0.557 81 L N 2.937 124.146 121.223 -0.023 0.000 2.365 81 L HA 0.668 5.008 4.340 0.000 0.000 0.273 81 L C 1.412 178.273 176.870 -0.015 0.000 1.000 81 L CA -0.934 53.890 54.840 -0.026 0.000 0.819 81 L CB 1.917 43.963 42.059 -0.022 0.000 1.284 81 L HN 0.055 nan 8.230 nan 0.000 0.418 82 V N 2.526 122.428 119.914 -0.019 0.000 2.324 82 V HA -0.092 4.028 4.120 0.000 0.000 0.250 82 V C -0.604 175.501 176.094 0.019 0.000 1.060 82 V CA 1.459 63.758 62.300 -0.002 0.000 1.042 82 V CB -2.317 29.496 31.823 -0.017 0.000 0.650 82 V HN 0.850 nan 8.190 nan 0.000 0.450 83 P HA -0.356 nan 4.420 nan 0.000 0.236 83 P C 1.777 179.089 177.300 0.019 0.000 0.763 83 P CA 3.244 66.342 63.100 -0.004 0.000 1.069 83 P CB -1.129 30.555 31.700 -0.026 0.000 0.743 84 G N -1.494 107.316 108.800 0.017 0.000 2.446 84 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 84 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 84 G C 1.505 176.531 174.900 0.211 0.000 1.168 84 G CA 1.084 46.206 45.100 0.037 0.000 0.771 84 G HN 0.322 nan 8.290 nan 0.000 0.551 85 L N 0.698 122.107 121.223 0.311 0.000 2.046 85 L HA 0.046 4.386 4.340 0.000 0.000 0.208 85 L C 2.696 179.617 176.870 0.083 0.000 1.077 85 L CA 2.405 57.384 54.840 0.232 0.000 0.747 85 L CB -0.458 41.695 42.059 0.156 0.000 0.896 85 L HN 0.268 nan 8.230 nan 0.000 0.432 86 K N -0.636 119.797 120.400 0.054 0.000 1.985 86 K HA -0.195 4.125 4.320 0.000 0.000 0.210 86 K C 1.760 178.367 176.600 0.012 0.000 1.047 86 K CA 1.942 58.238 56.287 0.015 0.000 0.932 86 K CB -0.296 32.205 32.500 0.001 0.000 0.716 86 K HN 0.421 nan 8.250 nan 0.000 0.439 87 D N 0.455 120.867 120.400 0.020 0.000 2.149 87 D HA -0.198 4.442 4.640 0.000 0.000 0.198 87 D C 1.866 178.176 176.300 0.017 0.000 0.990 87 D CA 1.186 55.195 54.000 0.015 0.000 0.839 87 D CB -0.041 40.768 40.800 0.015 0.000 0.948 87 D HN 0.454 nan 8.370 nan 0.000 0.460 88 E N 0.734 120.951 120.200 0.028 0.000 2.051 88 E HA -0.148 4.202 4.350 0.000 0.000 0.192 88 E C 2.268 178.862 176.600 -0.011 0.000 0.991 88 E CA 0.818 57.224 56.400 0.010 0.000 0.799 88 E CB 0.160 29.864 29.700 0.006 0.000 0.748 88 E HN -0.031 nan 8.360 nan 0.000 0.449 89 V N 0.219 120.122 119.914 -0.019 0.000 2.287 89 V HA -0.300 3.820 4.120 0.000 0.000 0.248 89 V C 1.866 177.952 176.094 -0.013 0.000 1.053 89 V CA 2.474 64.758 62.300 -0.027 0.000 1.027 89 V CB -0.422 31.383 31.823 -0.031 0.000 0.646 89 V HN 0.481 nan 8.190 nan 0.000 0.447 90 M N -1.593 118.003 119.600 -0.007 0.000 1.623 90 M HA 0.343 4.823 4.480 0.000 0.000 0.169 90 M C 0.026 176.326 176.300 0.000 0.000 1.602 90 M CA -0.201 55.098 55.300 -0.001 0.000 0.760 90 M CB 0.567 33.167 32.600 0.000 0.000 1.614 90 M HN 0.077 nan 8.290 nan 0.000 0.628 91 K N 1.144 121.543 120.400 -0.002 0.000 2.466 91 K HA 0.909 5.229 4.320 0.000 0.000 0.260 91 K C -0.939 175.658 176.600 -0.005 0.000 1.011 91 K CA -0.903 55.381 56.287 -0.004 0.000 0.871 91 K CB 3.180 35.675 32.500 -0.009 0.000 1.404 91 K HN 0.627 nan 8.250 nan 0.000 0.450 92 I N -3.688 116.879 120.570 -0.005 0.000 3.627 92 I HA 0.593 4.763 4.170 0.000 0.000 0.303 92 I C -1.260 174.853 176.117 -0.006 0.000 1.209 92 I CA -1.129 60.168 61.300 -0.006 0.000 1.132 92 I CB 1.653 39.651 38.000 -0.003 0.000 1.290 92 I HN 0.821 nan 8.210 nan 0.000 0.437 93 T N -0.048 114.503 114.554 -0.005 0.000 0.541 93 T HA -0.044 4.306 4.350 0.000 0.000 0.774 93 T C -2.301 172.396 174.700 -0.005 0.000 0.992 93 T CA -0.247 61.850 62.100 -0.004 0.000 4.077 93 T CB -1.447 67.420 68.868 -0.002 0.000 2.303 93 T HN 0.670 nan 8.240 nan 0.000 0.398 94 P HA -0.156 nan 4.420 nan 0.000 0.211 94 P C 1.834 179.131 177.300 -0.005 0.000 1.181 94 P CA 1.854 64.951 63.100 -0.004 0.000 0.929 94 P CB -0.241 31.458 31.700 -0.001 0.000 0.789 95 V N -0.373 119.541 119.914 0.000 0.000 2.404 95 V HA -0.394 3.726 4.120 0.000 0.000 0.264 95 V C 2.482 178.571 176.094 -0.008 0.000 1.214 95 V CA 2.527 64.829 62.300 0.003 0.000 1.106 95 V CB -1.626 30.200 31.823 0.006 0.000 0.891 95 V HN 0.364 nan 8.190 nan 0.000 0.455 96 Q N -0.086 119.703 119.800 -0.018 0.000 2.163 96 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 96 Q C 2.369 178.340 176.000 -0.049 0.000 0.954 96 Q CA 1.619 57.403 55.803 -0.030 0.000 0.851 96 Q CB -0.057 28.666 28.738 -0.024 0.000 0.928 96 Q HN 0.754 nan 8.270 nan 0.000 0.459 97 K N 0.245 120.621 120.400 -0.040 0.000 2.009 97 K HA -0.228 4.092 4.320 0.000 0.000 0.210 97 K C 2.040 178.597 176.600 -0.071 0.000 1.049 97 K CA 1.928 58.187 56.287 -0.047 0.000 0.929 97 K CB -0.063 32.421 32.500 -0.028 0.000 0.714 97 K HN 0.305 nan 8.250 nan 0.000 0.440 98 Q N -0.175 119.592 119.800 -0.055 0.000 2.084 98 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 98 Q C 2.146 178.044 176.000 -0.171 0.000 0.978 98 Q CA 2.089 57.860 55.803 -0.054 0.000 0.844 98 Q CB -0.279 28.472 28.738 0.022 0.000 0.898 98 Q HN 0.406 nan 8.270 nan 0.000 0.426 99 T N 1.130 115.585 114.554 -0.164 0.000 2.746 99 T HA -0.125 4.225 4.350 0.000 0.000 0.267 99 T C 1.660 176.134 174.700 -0.378 0.000 1.039 99 T CA 1.176 63.118 62.100 -0.263 0.000 1.142 99 T CB -0.156 68.648 68.868 -0.107 0.000 0.866 99 T HN 0.249 nan 8.240 nan 0.000 0.444 100 R N 0.847 121.201 120.500 -0.243 0.000 2.316 100 R HA 0.325 4.665 4.340 0.000 0.000 0.202 100 R C 0.692 176.841 176.300 -0.252 0.000 1.029 100 R CA 0.113 56.084 56.100 -0.215 0.000 1.018 100 R CB 0.029 30.255 30.300 -0.124 0.000 0.888 100 R HN 0.298 nan 8.270 nan 0.000 0.471 101 A N -1.179 121.447 122.820 -0.324 0.000 2.386 101 A HA 0.639 4.959 4.320 0.000 0.000 0.308 101 A C 0.698 178.004 177.584 -0.463 0.000 1.128 101 A CA -0.025 51.857 52.037 -0.259 0.000 0.789 101 A CB 1.546 20.465 19.000 -0.136 0.000 1.325 101 A HN 0.170 nan 8.150 nan 0.000 0.437 102 G N -0.962 107.735 108.800 -0.171 0.000 2.232 102 G HA2 -0.065 3.895 3.960 0.000 0.000 0.226 102 G HA3 -0.065 3.895 3.960 0.000 0.000 0.226 102 G C 0.187 175.139 174.900 0.087 0.000 0.996 102 G CA 0.635 45.728 45.100 -0.013 0.000 0.626 102 G HN 1.909 nan 8.290 nan 0.000 0.509 103 Q N -0.457 119.448 119.800 0.174 0.000 2.344 103 Q HA -0.147 4.193 4.340 0.000 0.000 0.320 103 Q C 0.951 177.022 176.000 0.117 0.000 1.238 103 Q CA 1.246 57.190 55.803 0.235 0.000 0.798 103 Q CB -0.412 28.446 28.738 0.201 0.000 0.929 103 Q HN 0.669 nan 8.270 nan 0.000 0.314 104 R N 1.252 121.812 120.500 0.099 0.000 1.950 104 R HA 0.238 4.578 4.340 0.000 0.000 0.200 104 R C 1.524 177.859 176.300 0.058 0.000 1.476 104 R CA 1.557 57.691 56.100 0.056 0.000 1.145 104 R CB -0.696 29.625 30.300 0.035 0.000 0.942 104 R HN 0.543 nan 8.270 nan 0.000 0.484 105 T N 1.200 115.789 114.554 0.059 0.000 2.969 105 T HA 0.327 4.677 4.350 0.000 0.000 0.250 105 T C 0.698 175.433 174.700 0.059 0.000 1.021 105 T CA 0.150 62.277 62.100 0.046 0.000 1.003 105 T CB 0.834 69.719 68.868 0.028 0.000 1.040 105 T HN 0.036 nan 8.240 nan 0.000 0.492 106 R N -0.245 120.314 120.500 0.099 0.000 2.947 106 R HA 0.622 4.963 4.340 0.000 0.000 0.253 106 R C -1.547 174.894 176.300 0.236 0.000 1.208 106 R CA -1.037 55.131 56.100 0.114 0.000 1.012 106 R CB 1.300 31.654 30.300 0.090 0.000 1.267 106 R HN 0.119 nan 8.270 nan 0.000 0.473 107 F N 0.881 120.900 119.950 0.116 0.000 2.144 107 F HA -0.248 4.279 4.527 0.000 0.000 0.510 107 F C -0.212 175.665 175.800 0.129 0.000 1.277 107 F CA 0.503 58.583 58.000 0.134 0.000 1.638 107 F CB 0.149 39.188 39.000 0.065 0.000 2.620 107 F HN 0.757 nan 8.300 nan 0.000 0.724 108 K N 3.738 123.746 120.400 -0.654 0.000 2.504 108 K HA 0.598 4.918 4.320 0.000 0.000 0.189 108 K C 0.154 176.283 176.600 -0.785 0.000 1.803 108 K CA 0.556 56.530 56.287 -0.521 0.000 1.040 108 K CB 0.826 33.261 32.500 -0.108 0.000 1.587 108 K HN 1.480 nan 8.250 nan 0.000 0.584 109 A N 0.166 122.379 122.820 -1.011 0.000 2.356 109 A HA 0.229 4.549 4.320 0.000 0.000 0.222 109 A C -1.005 176.056 177.584 -0.872 0.000 2.887 109 A CA -0.451 51.056 52.037 -0.884 0.000 1.648 109 A CB -0.857 17.584 19.000 -0.932 0.000 0.172 109 A HN 0.088 nan 8.150 nan 0.000 0.612 110 F N -1.895 117.898 119.950 -0.262 0.000 3.049 110 F HA 0.625 5.152 4.527 0.000 0.000 0.329 110 F C 0.588 176.444 175.800 0.093 0.000 1.208 110 F CA -0.285 57.673 58.000 -0.070 0.000 0.956 110 F CB 1.118 40.080 39.000 -0.065 0.000 1.469 110 F HN 0.317 nan 8.300 nan 0.000 0.516 111 V N 1.349 121.472 119.914 0.348 0.000 4.959 111 V HA -0.143 3.977 4.120 0.000 0.000 0.370 111 V C -0.249 175.950 176.094 0.175 0.000 0.656 111 V CA 0.743 63.185 62.300 0.236 0.000 1.480 111 V CB -1.590 30.388 31.823 0.258 0.000 1.789 111 V HN 0.843 nan 8.190 nan 0.000 0.474 112 V N 2.476 122.453 119.914 0.104 0.000 3.195 112 V HA 0.030 4.150 4.120 0.000 0.000 0.256 112 V C 1.327 177.425 176.094 0.006 0.000 1.735 112 V CA 1.469 63.793 62.300 0.039 0.000 1.017 112 V CB 1.464 33.294 31.823 0.011 0.000 0.897 112 V HN 0.465 nan 8.190 nan 0.000 0.387 113 V N 1.313 121.237 119.914 0.017 0.000 2.287 113 V HA -0.126 3.994 4.120 0.000 0.000 0.248 113 V C 2.716 178.796 176.094 -0.023 0.000 1.053 113 V CA 2.770 65.061 62.300 -0.014 0.000 1.027 113 V CB -1.499 30.334 31.823 0.016 0.000 0.646 113 V HN 0.593 nan 8.190 nan 0.000 0.447 114 G N -0.178 108.621 108.800 -0.002 0.000 2.446 114 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 114 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 114 G C 1.282 176.179 174.900 -0.006 0.000 1.168 114 G CA 1.136 46.235 45.100 -0.001 0.000 0.771 114 G HN 0.535 nan 8.290 nan 0.000 0.551 115 D N 0.906 121.301 120.400 -0.009 0.000 2.104 115 D HA -0.126 4.514 4.640 0.000 0.000 0.194 115 D C 2.285 178.574 176.300 -0.019 0.000 0.994 115 D CA 0.971 54.964 54.000 -0.011 0.000 0.830 115 D CB -0.182 40.610 40.800 -0.012 0.000 0.959 115 D HN 0.234 nan 8.370 nan 0.000 0.452 116 N N 1.082 119.759 118.700 -0.038 0.000 2.120 116 N HA -0.116 4.624 4.740 0.000 0.000 0.188 116 N C 0.183 175.673 175.510 -0.033 0.000 1.024 116 N CA 0.730 53.748 53.050 -0.053 0.000 0.852 116 N CB -0.097 38.332 38.487 -0.096 0.000 1.003 116 N HN 0.395 nan 8.380 nan 0.000 0.424 117 N N -2.331 116.354 118.700 -0.026 0.000 6.460 117 N HA -0.108 4.632 4.740 0.000 0.000 0.409 117 N C -0.093 175.470 175.510 0.088 0.000 1.080 117 N CA 0.167 53.233 53.050 0.026 0.000 1.857 117 N CB -1.122 37.386 38.487 0.036 0.000 0.740 117 N HN 0.219 nan 8.380 nan 0.000 0.467 118 G N -0.112 108.776 108.800 0.146 0.000 2.568 118 G HA2 0.331 4.291 3.960 0.000 0.000 0.231 118 G HA3 0.331 4.291 3.960 0.000 0.000 0.231 118 G C -0.336 174.736 174.900 0.286 0.000 1.261 118 G CA 1.284 46.523 45.100 0.232 0.000 0.855 118 G HN 1.297 nan 8.290 nan 0.000 0.576 119 H N -2.183 116.911 119.070 0.040 0.000 2.906 119 H HA 0.219 4.775 4.556 0.000 0.000 0.265 119 H C -0.816 174.560 175.328 0.080 0.000 1.278 119 H CA -0.495 55.592 56.048 0.064 0.000 1.549 119 H CB -0.147 29.674 29.762 0.098 0.000 1.908 119 H HN 1.122 nan 8.280 nan 0.000 0.494 120 V N 0.288 120.094 119.914 -0.181 0.000 2.785 120 V HA 0.916 5.036 4.120 0.000 0.000 0.300 120 V C 0.633 176.733 176.094 0.010 0.000 1.062 120 V CA 0.244 62.469 62.300 -0.125 0.000 1.029 120 V CB 1.214 33.014 31.823 -0.038 0.000 1.024 120 V HN 1.240 nan 8.190 nan 0.000 0.477 121 G N 3.973 112.778 108.800 0.008 0.000 2.737 121 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 121 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 121 G C -1.345 173.604 174.900 0.081 0.000 1.482 121 G CA -0.709 44.433 45.100 0.070 0.000 1.017 121 G HN 0.811 nan 8.290 nan 0.000 0.529 122 L N 1.705 122.996 121.223 0.113 0.000 2.362 122 L HA 0.688 5.028 4.340 0.000 0.000 0.271 122 L C 0.868 177.725 176.870 -0.021 0.000 1.002 122 L CA -1.103 53.786 54.840 0.083 0.000 0.818 122 L CB 2.495 44.676 42.059 0.204 0.000 1.298 122 L HN 0.595 nan 8.230 nan 0.000 0.420 123 G N 1.082 109.869 108.800 -0.022 0.000 2.364 123 G HA2 0.371 4.331 3.960 0.000 0.000 0.267 123 G HA3 0.371 4.331 3.960 0.000 0.000 0.267 123 G C 0.834 175.698 174.900 -0.060 0.000 1.233 123 G CA -0.453 44.611 45.100 -0.061 0.000 0.885 123 G HN 0.441 nan 8.290 nan 0.000 0.490 124 V N 2.325 122.156 119.914 -0.138 0.000 2.358 124 V HA 0.091 4.211 4.120 0.000 0.000 0.246 124 V C 1.195 177.282 176.094 -0.012 0.000 1.047 124 V CA 1.831 64.059 62.300 -0.120 0.000 1.035 124 V CB -0.620 30.984 31.823 -0.366 0.000 0.658 124 V HN 0.784 nan 8.190 nan 0.000 0.452 125 K N -1.467 118.922 120.400 -0.019 0.000 2.870 125 K HA 0.359 4.679 4.320 0.000 0.000 0.290 125 K C -2.036 174.588 176.600 0.039 0.000 1.070 125 K CA -0.241 56.085 56.287 0.065 0.000 0.843 125 K CB 1.637 34.261 32.500 0.208 0.000 1.475 125 K HN 0.361 nan 8.250 nan 0.000 0.359 126 C N 0.579 119.913 119.300 0.057 0.000 2.626 126 C HA 1.006 5.466 4.460 0.000 0.000 0.310 126 C C -0.281 174.749 174.990 0.068 0.000 1.191 126 C CA -0.731 58.316 59.018 0.048 0.000 1.517 126 C CB 0.485 28.242 27.740 0.029 0.000 2.102 126 C HN 0.819 nan 8.230 nan 0.000 0.479 127 A N 3.183 126.044 122.820 0.068 0.000 2.454 127 A HA 0.836 5.156 4.320 0.000 0.000 0.302 127 A C 0.239 177.851 177.584 0.047 0.000 1.079 127 A CA -0.586 51.491 52.037 0.067 0.000 0.731 127 A CB 1.167 20.219 19.000 0.087 0.000 1.299 127 A HN 1.076 nan 8.150 nan 0.000 0.413 128 K N 0.891 121.314 120.400 0.039 0.000 2.943 128 K HA 0.309 4.629 4.320 0.000 0.000 0.332 128 K C -0.711 175.904 176.600 0.025 0.000 1.060 128 K CA 0.523 56.826 56.287 0.026 0.000 1.052 128 K CB -0.221 32.294 32.500 0.024 0.000 1.033 128 K HN 0.763 nan 8.250 nan 0.000 0.440 129 E N -1.274 118.937 120.200 0.018 0.000 7.453 129 E HA -0.007 4.343 4.350 0.000 0.000 0.233 129 E C -1.801 174.804 176.600 0.008 0.000 0.873 129 E CA -0.169 56.241 56.400 0.016 0.000 1.713 129 E CB -0.330 29.382 29.700 0.020 0.000 0.893 129 E HN 0.373 nan 8.360 nan 0.000 0.270 130 V N 1.047 120.965 119.914 0.006 0.000 2.378 130 V HA 0.828 4.948 4.120 0.000 0.000 0.288 130 V C 0.032 176.126 176.094 0.001 0.000 1.016 130 V CA -0.398 61.903 62.300 0.001 0.000 0.840 130 V CB 1.490 33.314 31.823 0.001 0.000 0.994 130 V HN 0.685 nan 8.190 nan 0.000 0.431 131 A N 2.840 125.659 122.820 -0.001 0.000 2.319 131 A HA 0.746 5.066 4.320 0.000 0.000 0.310 131 A C -0.071 177.513 177.584 -0.001 0.000 1.152 131 A CA -0.495 51.542 52.037 0.000 0.000 0.783 131 A CB 1.562 20.563 19.000 0.001 0.000 1.184 131 A HN 0.751 nan 8.150 nan 0.000 0.474 132 T N 1.730 116.284 114.554 0.000 0.000 2.744 132 T HA 0.648 4.998 4.350 0.000 0.000 0.291 132 T C -0.036 174.664 174.700 0.000 0.000 0.957 132 T CA 0.349 62.449 62.100 -0.000 0.000 1.002 132 T CB 0.284 69.153 68.868 0.001 0.000 0.919 132 T HN 1.459 nan 8.240 nan 0.000 0.468 133 A N 4.888 127.708 122.820 -0.000 0.000 2.423 133 A HA 0.658 4.978 4.320 0.000 0.000 0.304 133 A C 1.282 178.866 177.584 0.001 0.000 1.104 133 A CA -0.868 51.170 52.037 0.001 0.000 0.757 133 A CB 0.831 19.832 19.000 0.000 0.000 1.313 133 A HN 1.024 nan 8.150 nan 0.000 0.423 134 I N 0.449 121.020 120.570 0.001 0.000 2.576 134 I HA -0.454 3.716 4.170 0.000 0.000 0.221 134 I C 2.542 178.660 176.117 0.001 0.000 0.924 134 I CA 3.050 64.351 61.300 0.002 0.000 1.228 134 I CB 0.098 38.099 38.000 0.002 0.000 0.939 134 I HN 0.941 nan 8.210 nan 0.000 0.375 135 R N 1.396 121.897 120.500 0.001 0.000 2.115 135 R HA 0.279 4.619 4.340 0.000 0.000 0.230 135 R C 0.639 176.940 176.300 0.000 0.000 1.111 135 R CA 0.994 57.094 56.100 0.001 0.000 0.976 135 R CB -1.306 28.995 30.300 0.002 0.000 0.870 135 R HN 0.565 nan 8.270 nan 0.000 0.445 136 G N -1.458 107.341 108.800 -0.001 0.000 2.442 136 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 136 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 136 G C -1.818 173.080 174.900 -0.004 0.000 1.564 136 G CA -0.516 44.582 45.100 -0.002 0.000 0.828 136 G HN 0.359 nan 8.290 nan 0.000 0.571 137 A N 0.738 123.555 122.820 -0.006 0.000 2.276 137 A HA 0.820 5.140 4.320 0.000 0.000 0.316 137 A C -0.233 177.344 177.584 -0.012 0.000 1.229 137 A CA -0.509 51.524 52.037 -0.006 0.000 0.851 137 A CB 0.462 19.459 19.000 -0.004 0.000 1.165 137 A HN 0.697 nan 8.150 nan 0.000 0.513 138 I N 3.929 124.489 120.570 -0.016 0.000 2.362 138 I HA 0.244 4.415 4.170 0.000 0.000 0.289 138 I C -0.084 176.014 176.117 -0.032 0.000 0.994 138 I CA -0.571 60.713 61.300 -0.027 0.000 1.158 138 I CB 1.436 39.422 38.000 -0.023 0.000 1.315 138 I HN 0.563 nan 8.210 nan 0.000 0.451 139 I N 7.725 128.268 120.570 -0.046 0.000 2.529 139 I HA 0.334 4.504 4.170 0.000 0.000 0.284 139 I C -0.616 175.464 176.117 -0.061 0.000 1.082 139 I CA 0.443 61.717 61.300 -0.045 0.000 1.406 139 I CB 0.660 38.634 38.000 -0.044 0.000 1.405 139 I HN 0.584 nan 8.210 nan 0.000 0.548 140 L N 6.633 127.834 121.223 -0.036 0.000 2.177 140 L HA 0.897 5.238 4.340 0.000 0.000 0.255 140 L C -0.581 176.281 176.870 -0.013 0.000 1.065 140 L CA -0.827 53.995 54.840 -0.029 0.000 0.982 140 L CB 1.619 43.673 42.059 -0.008 0.000 1.559 140 L HN 0.675 nan 8.230 nan 0.000 0.492 141 A N 0.123 122.945 122.820 0.004 0.000 2.608 141 A HA 0.758 5.078 4.320 0.000 0.000 0.292 141 A C -1.863 175.735 177.584 0.023 0.000 1.066 141 A CA -0.660 51.386 52.037 0.015 0.000 0.676 141 A CB 1.917 20.926 19.000 0.015 0.000 1.277 141 A HN 0.540 nan 8.150 nan 0.000 0.413 142 K N 0.581 120.999 120.400 0.031 0.000 2.535 142 K HA 0.629 4.949 4.320 0.000 0.000 0.250 142 K C -1.994 174.627 176.600 0.035 0.000 0.948 142 K CA -0.577 55.730 56.287 0.033 0.000 0.796 142 K CB 2.193 34.718 32.500 0.042 0.000 1.216 142 K HN 0.364 nan 8.250 nan 0.000 0.432 143 L N 1.564 122.796 121.223 0.014 0.000 2.362 143 L HA 0.400 4.740 4.340 0.000 0.000 0.275 143 L C -0.553 176.286 176.870 -0.052 0.000 0.998 143 L CA -0.264 54.570 54.840 -0.011 0.000 0.820 143 L CB 2.177 44.225 42.059 -0.018 0.000 1.270 143 L HN 0.541 nan 8.230 nan 0.000 0.415 144 S N 2.038 117.669 115.700 -0.114 0.000 2.449 144 S HA 0.867 5.338 4.470 0.000 0.000 0.310 144 S C -0.566 173.827 174.600 -0.345 0.000 1.096 144 S CA -0.579 57.461 58.200 -0.265 0.000 1.095 144 S CB 1.616 64.513 63.200 -0.505 0.000 1.007 144 S HN 0.275 nan 8.310 nan 0.000 0.474 145 V N 3.004 122.733 119.914 -0.309 0.000 3.007 145 V HA 0.668 4.788 4.120 0.000 0.000 0.311 145 V C -0.970 174.922 176.094 -0.336 0.000 1.120 145 V CA -0.842 61.288 62.300 -0.284 0.000 0.980 145 V CB 2.316 34.039 31.823 -0.168 0.000 1.033 145 V HN 0.726 nan 8.190 nan 0.000 0.429 146 V N 1.740 121.399 119.914 -0.424 0.000 2.524 146 V HA 0.695 4.815 4.120 0.000 0.000 0.297 146 V C -2.894 172.826 176.094 -0.623 0.000 1.035 146 V CA -1.888 60.086 62.300 -0.543 0.000 0.867 146 V CB 1.769 33.168 31.823 -0.706 0.000 1.004 146 V HN 0.714 nan 8.190 nan 0.000 0.426 147 P HA 0.735 nan 4.420 nan 0.000 0.290 147 P C -1.053 176.220 177.300 -0.045 0.000 1.283 147 P CA -0.732 62.340 63.100 -0.046 0.000 0.869 147 P CB 2.623 34.489 31.700 0.278 0.000 1.100 148 V N 3.047 123.096 119.914 0.225 0.000 3.087 148 V HA 0.348 4.468 4.120 0.000 0.000 0.306 148 V C 1.098 177.341 176.094 0.249 0.000 1.187 148 V CA -0.662 61.745 62.300 0.179 0.000 0.999 148 V CB 2.700 34.696 31.823 0.288 0.000 1.049 148 V HN 0.472 nan 8.190 nan 0.000 0.431 149 R N 2.311 122.868 120.500 0.094 0.000 2.051 149 R HA 0.220 4.560 4.340 0.000 0.000 0.218 149 R C 1.174 177.539 176.300 0.108 0.000 1.188 149 R CA 1.282 57.421 56.100 0.065 0.000 0.992 149 R CB -0.087 30.189 30.300 -0.040 0.000 0.883 149 R HN 0.806 nan 8.270 nan 0.000 0.444 150 R N -1.066 119.480 120.500 0.078 0.000 2.320 150 R HA 0.226 4.566 4.340 0.000 0.000 0.218 150 R C 0.734 177.067 176.300 0.054 0.000 0.694 150 R CA 0.408 56.565 56.100 0.095 0.000 0.936 150 R CB -0.196 30.150 30.300 0.077 0.000 1.574 150 R HN 0.154 nan 8.270 nan 0.000 0.463 151 G N 0.690 109.504 108.800 0.023 0.000 3.271 151 G HA2 0.444 4.404 3.960 0.000 0.000 0.174 151 G HA3 0.444 4.404 3.960 0.000 0.000 0.174 151 G C -1.475 173.516 174.900 0.152 0.000 1.385 151 G CA -0.246 44.852 45.100 -0.004 0.000 0.979 151 G HN 0.094 nan 8.290 nan 0.000 0.610 152 Y N -1.356 118.979 120.300 0.058 0.000 2.380 152 Y HA 0.449 4.999 4.550 0.000 0.000 0.320 152 Y C -2.399 173.608 175.900 0.179 0.000 1.272 152 Y CA -1.645 56.511 58.100 0.093 0.000 1.165 152 Y CB 1.239 39.740 38.460 0.067 0.000 1.319 152 Y HN 0.622 nan 8.280 nan 0.000 0.443 153 W N 6.484 126.887 121.300 -1.495 0.000 4.160 153 W HA 0.471 5.131 4.660 0.000 0.000 0.293 153 W C -1.198 174.755 176.519 -0.943 0.000 1.210 153 W CA -0.462 56.337 57.345 -0.912 0.000 1.365 153 W CB 1.098 30.295 29.460 -0.438 0.000 1.114 153 W HN 1.053 nan 8.180 nan 0.000 0.434 154 G N 3.558 111.796 108.800 -0.935 0.000 2.448 154 G HA2 0.378 4.338 3.960 0.000 0.000 0.285 154 G HA3 0.378 4.338 3.960 0.000 0.000 0.285 154 G C -0.963 173.715 174.900 -0.370 0.000 1.176 154 G CA -0.476 44.353 45.100 -0.452 0.000 0.852 154 G HN 0.427 nan 8.290 nan 0.000 0.530 155 N N -0.010 118.561 118.700 -0.216 0.000 2.235 155 N HA 0.352 5.092 4.740 0.000 0.000 0.293 155 N C -1.548 173.904 175.510 -0.098 0.000 1.083 155 N CA -0.576 52.419 53.050 -0.092 0.000 0.801 155 N CB 2.487 40.956 38.487 -0.030 0.000 1.559 155 N HN 0.432 nan 8.380 nan 0.000 0.472 156 K N 4.046 124.427 120.400 -0.031 0.000 2.471 156 K HA 0.526 4.846 4.320 0.000 0.000 0.252 156 K C -1.669 174.936 176.600 0.008 0.000 0.938 156 K CA -0.564 55.718 56.287 -0.008 0.000 0.796 156 K CB 1.464 33.990 32.500 0.044 0.000 1.161 156 K HN 0.616 nan 8.250 nan 0.000 0.425 157 I N 1.722 122.293 120.570 0.002 0.000 3.006 157 I HA 0.618 4.788 4.170 0.000 0.000 0.306 157 I C -1.061 175.065 176.117 0.014 0.000 1.250 157 I CA -0.513 60.793 61.300 0.010 0.000 0.996 157 I CB 2.342 40.344 38.000 0.003 0.000 1.261 157 I HN 0.732 nan 8.210 nan 0.000 0.442 158 G N 3.082 111.894 108.800 0.019 0.000 2.574 158 G HA2 0.699 4.659 3.960 0.000 0.000 0.299 158 G HA3 0.699 4.659 3.960 0.000 0.000 0.299 158 G C -1.904 173.013 174.900 0.028 0.000 1.298 158 G CA -0.262 44.852 45.100 0.023 0.000 0.952 158 G HN 0.498 nan 8.290 nan 0.000 0.477 159 Q N -0.566 119.257 119.800 0.038 0.000 2.462 159 Q HA 0.508 4.848 4.340 0.000 0.000 0.285 159 Q C -2.186 173.855 176.000 0.068 0.000 1.035 159 Q CA -1.709 54.129 55.803 0.058 0.000 0.799 159 Q CB 2.955 31.736 28.738 0.071 0.000 1.452 159 Q HN 0.206 nan 8.270 nan 0.000 0.404 160 P HA -0.016 nan 4.420 nan 0.000 0.230 160 P C -0.760 176.480 177.300 -0.100 0.000 1.158 160 P CA 1.011 64.126 63.100 0.024 0.000 0.769 160 P CB 0.245 31.972 31.700 0.045 0.000 0.807 161 H N -3.434 115.640 119.070 0.007 0.000 2.622 161 H HA 0.250 4.806 4.556 0.000 0.000 0.363 161 H C 1.376 176.708 175.328 0.006 0.000 1.151 161 H CA -0.272 55.780 56.048 0.007 0.000 1.184 161 H CB 1.221 30.986 29.762 0.006 0.000 1.643 161 H HN -0.324 nan 8.280 nan 0.000 0.531 162 T N 0.512 115.140 114.554 0.123 0.000 2.737 162 T HA -0.118 4.232 4.350 0.000 0.000 0.265 162 T C 1.769 176.505 174.700 0.059 0.000 1.038 162 T CA 1.840 63.980 62.100 0.067 0.000 1.144 162 T CB -0.201 68.693 68.868 0.044 0.000 0.866 162 T HN 0.300 nan 8.240 nan 0.000 0.434 163 V N 3.445 123.398 119.914 0.064 0.000 2.270 163 V HA -0.046 4.074 4.120 0.000 0.000 0.245 163 V C 0.009 176.122 176.094 0.031 0.000 1.043 163 V CA 1.959 64.282 62.300 0.038 0.000 1.014 163 V CB -1.661 30.180 31.823 0.030 0.000 0.645 163 V HN 0.523 nan 8.190 nan 0.000 0.447 164 P HA -0.127 nan 4.420 nan 0.000 0.218 164 P C 1.788 179.103 177.300 0.025 0.000 1.149 164 P CA 1.883 64.996 63.100 0.021 0.000 0.817 164 P CB -0.432 31.270 31.700 0.004 0.000 0.785 165 C N 1.256 120.574 119.300 0.031 0.000 2.429 165 C HA -0.106 4.354 4.460 0.000 0.000 0.277 165 C C 2.776 177.772 174.990 0.009 0.000 1.262 165 C CA 1.000 60.031 59.018 0.022 0.000 1.733 165 C CB -1.895 25.858 27.740 0.023 0.000 2.010 165 C HN 0.300 nan 8.230 nan 0.000 0.483 166 K N 2.050 122.454 120.400 0.006 0.000 2.057 166 K HA -0.042 4.278 4.320 0.000 0.000 0.206 166 K C 1.772 178.374 176.600 0.003 0.000 1.050 166 K CA 1.688 57.971 56.287 -0.007 0.000 0.935 166 K CB -0.823 31.670 32.500 -0.011 0.000 0.715 166 K HN 0.337 nan 8.250 nan 0.000 0.439 167 V N 1.669 121.593 119.914 0.016 0.000 2.287 167 V HA -0.270 3.850 4.120 0.000 0.000 0.248 167 V C 2.632 178.756 176.094 0.050 0.000 1.053 167 V CA 2.434 64.752 62.300 0.030 0.000 1.027 167 V CB -0.771 31.070 31.823 0.031 0.000 0.646 167 V HN 0.659 nan 8.190 nan 0.000 0.447 168 T N -0.444 114.136 114.554 0.044 0.000 2.951 168 T HA -0.043 4.307 4.350 0.000 0.000 0.268 168 T C 1.805 176.517 174.700 0.020 0.000 1.073 168 T CA 1.406 63.534 62.100 0.046 0.000 1.134 168 T CB -0.365 68.513 68.868 0.017 0.000 0.884 168 T HN 0.592 nan 8.240 nan 0.000 0.479 169 G N 0.919 109.722 108.800 0.005 0.000 2.432 169 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 169 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 169 G C 1.723 176.613 174.900 -0.018 0.000 1.135 169 G CA 0.631 45.723 45.100 -0.014 0.000 0.767 169 G HN 0.482 nan 8.290 nan 0.000 0.550 170 K N -0.553 119.846 120.400 -0.001 0.000 2.057 170 K HA -0.049 4.271 4.320 0.000 0.000 0.206 170 K C 2.523 179.134 176.600 0.018 0.000 1.050 170 K CA 0.943 57.234 56.287 0.007 0.000 0.935 170 K CB -0.449 32.070 32.500 0.031 0.000 0.715 170 K HN 0.321 nan 8.250 nan 0.000 0.439 171 C N 0.629 119.954 119.300 0.042 0.000 2.432 171 C HA -0.066 4.394 4.460 0.000 0.000 0.277 171 C C 2.746 177.732 174.990 -0.007 0.000 1.249 171 C CA 1.423 60.469 59.018 0.047 0.000 1.725 171 C CB -1.263 26.554 27.740 0.128 0.000 2.028 171 C HN 0.672 nan 8.230 nan 0.000 0.477 172 G N 0.126 108.918 108.800 -0.013 0.000 2.432 172 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 172 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 172 G C 1.835 176.738 174.900 0.005 0.000 1.135 172 G CA 1.437 46.525 45.100 -0.020 0.000 0.767 172 G HN 0.708 nan 8.290 nan 0.000 0.550 173 S N 0.335 116.044 115.700 0.014 0.000 2.357 173 S HA -0.060 4.410 4.470 0.000 0.000 0.221 173 S C 2.294 176.880 174.600 -0.023 0.000 1.031 173 S CA 1.223 59.457 58.200 0.056 0.000 0.982 173 S CB -0.507 62.659 63.200 -0.057 0.000 0.853 173 S HN 0.108 nan 8.310 nan 0.000 0.458 174 V N 1.816 121.687 119.914 -0.073 0.000 2.270 174 V HA -0.051 4.069 4.120 0.000 0.000 0.245 174 V C 1.867 177.877 176.094 -0.140 0.000 1.043 174 V CA 1.768 64.004 62.300 -0.107 0.000 1.014 174 V CB -1.185 30.574 31.823 -0.107 0.000 0.645 174 V HN 0.623 nan 8.190 nan 0.000 0.447 175 T N 0.054 114.529 114.554 -0.131 0.000 2.919 175 T HA 0.288 4.638 4.350 0.000 0.000 0.302 175 T C 0.160 174.657 174.700 -0.338 0.000 1.031 175 T CA 0.352 62.348 62.100 -0.174 0.000 1.127 175 T CB 0.640 69.438 68.868 -0.117 0.000 0.952 175 T HN 0.614 nan 8.240 nan 0.000 0.540 176 V N 3.588 123.257 119.914 -0.408 0.000 6.110 176 V HA -0.155 3.965 4.120 0.000 0.000 0.322 176 V C 0.430 175.849 176.094 -1.125 0.000 0.518 176 V CA 0.957 62.819 62.300 -0.732 0.000 0.655 176 V CB -2.085 29.263 31.823 -0.792 0.000 0.283 176 V HN 0.938 nan 8.190 nan 0.000 0.990 177 R N 1.196 121.364 120.500 -0.555 0.000 2.732 177 R HA 0.846 5.187 4.340 0.000 0.000 0.278 177 R C -0.573 175.630 176.300 -0.161 0.000 0.976 177 R CA -0.974 54.938 56.100 -0.313 0.000 0.963 177 R CB 1.382 31.577 30.300 -0.175 0.000 1.150 177 R HN 0.367 nan 8.270 nan 0.000 0.478 178 M N 2.868 122.472 119.600 0.006 0.000 2.457 178 M HA 0.297 4.777 4.480 0.000 0.000 0.300 178 M C -1.006 175.142 176.300 -0.254 0.000 1.141 178 M CA -0.940 54.329 55.300 -0.052 0.000 0.901 178 M CB 2.000 34.784 32.600 0.307 0.000 1.687 178 M HN 0.248 nan 8.290 nan 0.000 0.449 179 V N 6.052 125.479 119.914 -0.813 0.000 2.334 179 V HA 0.310 4.430 4.120 0.000 0.000 0.267 179 V C -1.876 174.000 176.094 -0.364 0.000 1.040 179 V CA -1.370 60.547 62.300 -0.638 0.000 0.866 179 V CB 1.189 32.493 31.823 -0.864 0.000 1.019 179 V HN 0.585 nan 8.190 nan 0.000 0.468 180 P HA 0.146 nan 4.420 nan 0.000 0.271 180 P C -0.407 176.622 177.300 -0.451 0.000 1.216 180 P CA -0.121 62.895 63.100 -0.140 0.000 0.771 180 P CB 0.985 32.694 31.700 0.015 0.000 0.864 181 A N 5.742 127.880 122.820 -1.137 0.000 2.438 181 A HA 0.398 4.718 4.320 0.000 0.000 0.280 181 A C -1.954 175.471 177.584 -0.265 0.000 1.160 181 A CA -1.094 50.587 52.037 -0.594 0.000 0.821 181 A CB -1.174 17.445 19.000 -0.635 0.000 1.101 181 A HN 0.401 nan 8.150 nan 0.000 0.515 182 P HA 0.408 nan 4.420 nan 0.000 0.274 182 P C -0.399 176.919 177.300 0.029 0.000 1.237 182 P CA -0.409 62.712 63.100 0.035 0.000 0.793 182 P CB 0.560 32.312 31.700 0.087 0.000 0.977 183 R N 0.854 121.354 120.500 0.000 0.000 2.718 183 R HA 0.578 4.918 4.340 0.000 0.000 0.266 183 R C -0.673 175.619 176.300 -0.013 0.000 1.776 183 R CA -0.152 55.950 56.100 0.003 0.000 1.567 183 R CB -0.053 30.262 30.300 0.026 0.000 1.336 183 R HN 0.875 nan 8.270 nan 0.000 0.619 184 G N -0.040 108.735 108.800 -0.041 0.000 2.369 184 G HA2 -0.096 3.864 3.960 0.000 0.000 0.295 184 G HA3 -0.096 3.864 3.960 0.000 0.000 0.295 184 G C -1.024 173.837 174.900 -0.065 0.000 1.298 184 G CA -0.511 44.566 45.100 -0.038 0.000 0.940 184 G HN 0.271 nan 8.290 nan 0.000 0.536 185 S N -0.138 115.539 115.700 -0.038 0.000 4.051 185 S HA 0.460 4.930 4.470 0.000 0.000 0.215 185 S C 1.371 175.951 174.600 -0.033 0.000 1.289 185 S CA 0.916 59.086 58.200 -0.050 0.000 0.907 185 S CB 0.025 63.219 63.200 -0.011 0.000 1.603 185 S HN 2.689 nan 8.310 nan 0.000 0.453 186 G N 1.023 109.784 108.800 -0.065 0.000 2.248 186 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 186 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 186 G C -0.364 174.535 174.900 -0.002 0.000 1.082 186 G CA -0.280 44.789 45.100 -0.051 0.000 0.863 186 G HN 0.633 nan 8.290 nan 0.000 0.495 187 I N -0.087 120.490 120.570 0.010 0.000 2.509 187 I HA 0.482 4.652 4.170 0.000 0.000 0.293 187 I C 0.810 176.932 176.117 0.008 0.000 1.020 187 I CA -0.950 60.366 61.300 0.026 0.000 1.088 187 I CB 2.112 40.125 38.000 0.022 0.000 1.267 187 I HN 0.041 nan 8.210 nan 0.000 0.430 188 V N 5.652 125.573 119.914 0.012 0.000 2.763 188 V HA 0.088 4.208 4.120 0.000 0.000 0.306 188 V C 1.397 177.500 176.094 0.015 0.000 1.059 188 V CA 0.502 62.811 62.300 0.015 0.000 1.138 188 V CB 0.739 32.582 31.823 0.032 0.000 0.940 188 V HN 0.991 nan 8.190 nan 0.000 0.489 189 A N 3.333 126.167 122.820 0.023 0.000 1.902 189 A HA 0.369 4.689 4.320 0.000 0.000 0.217 189 A C 1.087 178.715 177.584 0.073 0.000 1.181 189 A CA 1.703 53.769 52.037 0.048 0.000 0.623 189 A CB -0.176 18.863 19.000 0.065 0.000 0.818 189 A HN 1.526 nan 8.150 nan 0.000 0.443 190 A N -1.165 121.708 122.820 0.088 0.000 2.612 190 A HA 0.561 4.881 4.320 0.000 0.000 0.293 190 A C -0.333 177.301 177.584 0.082 0.000 1.075 190 A CA -0.741 51.346 52.037 0.083 0.000 0.680 190 A CB 0.612 19.678 19.000 0.111 0.000 1.279 190 A HN 0.530 nan 8.150 nan 0.000 0.411 191 R N 0.976 121.517 120.500 0.069 0.000 2.489 191 R HA 0.417 4.757 4.340 0.000 0.000 0.287 191 R C -1.335 175.018 176.300 0.088 0.000 1.053 191 R CA 0.256 56.401 56.100 0.075 0.000 1.036 191 R CB -0.228 30.117 30.300 0.075 0.000 0.966 191 R HN 0.530 nan 8.270 nan 0.000 0.432 192 V N 5.751 125.721 119.914 0.093 0.000 2.623 192 V HA 0.388 4.508 4.120 0.000 0.000 0.304 192 V C -2.318 173.827 176.094 0.085 0.000 1.054 192 V CA -1.684 60.675 62.300 0.099 0.000 0.882 192 V CB 2.470 34.370 31.823 0.127 0.000 1.002 192 V HN 0.800 nan 8.190 nan 0.000 0.424 193 P HA 0.435 nan 4.420 nan 0.000 0.295 193 P C -0.963 176.380 177.300 0.072 0.000 1.354 193 P CA -0.787 62.347 63.100 0.057 0.000 0.814 193 P CB 1.330 33.051 31.700 0.035 0.000 0.935 194 K N 3.922 124.382 120.400 0.099 0.000 2.312 194 K HA 0.278 4.598 4.320 0.000 0.000 0.287 194 K C 0.360 177.033 176.600 0.122 0.000 1.062 194 K CA -0.090 56.277 56.287 0.134 0.000 0.934 194 K CB 0.505 33.135 32.500 0.217 0.000 1.027 194 K HN 0.435 nan 8.250 nan 0.000 0.478 195 K N 0.776 121.234 120.400 0.096 0.000 2.464 195 K HA 0.645 4.966 4.320 0.000 0.000 0.253 195 K C -1.351 175.293 176.600 0.074 0.000 0.933 195 K CA -0.991 55.355 56.287 0.097 0.000 0.801 195 K CB 1.738 34.270 32.500 0.052 0.000 1.271 195 K HN 0.147 nan 8.250 nan 0.000 0.430 196 V N 4.368 124.341 119.914 0.098 0.000 2.735 196 V HA 0.420 4.540 4.120 0.000 0.000 0.310 196 V C 0.494 176.612 176.094 0.040 0.000 1.061 196 V CA -1.032 61.292 62.300 0.040 0.000 0.913 196 V CB 0.918 32.770 31.823 0.050 0.000 1.005 196 V HN 0.989 nan 8.190 nan 0.000 0.428 197 L N 1.388 122.607 121.223 -0.006 0.000 7.010 197 L HA -0.226 4.114 4.340 0.000 0.000 0.053 197 L C 0.310 177.155 176.870 -0.042 0.000 1.604 197 L CA 0.744 55.568 54.840 -0.026 0.000 1.640 197 L CB -0.650 41.392 42.059 -0.029 0.000 2.749 197 L HN 0.614 nan 8.230 nan 0.000 1.088 198 Q N 0.793 120.551 119.800 -0.069 0.000 2.901 198 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 198 Q C -1.271 174.730 176.000 0.002 0.000 1.263 198 Q CA 0.284 55.987 55.803 -0.167 0.000 1.088 198 Q CB 0.513 29.067 28.738 -0.306 0.000 1.339 198 Q HN 0.311 nan 8.270 nan 0.000 0.546 199 F N 0.524 120.394 119.950 -0.134 0.000 2.557 199 F HA 0.554 5.081 4.527 0.000 0.000 0.316 199 F C -0.884 174.906 175.800 -0.015 0.000 1.141 199 F CA -1.356 56.609 58.000 -0.058 0.000 0.922 199 F CB 1.521 40.459 39.000 -0.103 0.000 1.194 199 F HN 0.207 nan 8.300 nan 0.000 0.443 200 A N 3.919 126.576 122.820 -0.271 0.000 2.478 200 A HA 0.582 4.903 4.320 0.000 0.000 0.327 200 A C 0.382 177.700 177.584 -0.443 0.000 1.431 200 A CA 0.019 51.930 52.037 -0.209 0.000 1.014 200 A CB -0.573 18.418 19.000 -0.015 0.000 1.143 200 A HN 1.072 nan 8.150 nan 0.000 0.532 201 G N 3.029 111.652 108.800 -0.295 0.000 3.963 201 G HA2 0.441 4.402 3.960 0.000 0.000 0.315 201 G HA3 0.441 4.402 3.960 0.000 0.000 0.315 201 G C -0.068 174.787 174.900 -0.075 0.000 1.254 201 G CA -0.187 44.765 45.100 -0.247 0.000 1.395 201 G HN 0.670 nan 8.290 nan 0.000 0.538 202 I N 1.243 121.767 120.570 -0.077 0.000 2.396 202 I HA 0.419 4.590 4.170 0.000 0.000 0.292 202 I C -0.348 175.789 176.117 0.034 0.000 0.999 202 I CA -0.596 60.702 61.300 -0.003 0.000 1.310 202 I CB 1.451 39.450 38.000 -0.002 0.000 1.404 202 I HN 0.546 nan 8.210 nan 0.000 0.496 203 E N 5.798 126.038 120.200 0.065 0.000 2.199 203 E HA 0.522 4.872 4.350 0.000 0.000 0.269 203 E C -1.640 175.016 176.600 0.094 0.000 0.899 203 E CA -0.830 55.621 56.400 0.085 0.000 0.772 203 E CB 2.636 32.388 29.700 0.085 0.000 1.155 203 E HN 0.393 nan 8.360 nan 0.000 0.408 204 D N 1.712 122.184 120.400 0.121 0.000 2.596 204 D HA 0.243 4.883 4.640 0.000 0.000 0.234 204 D C -1.233 175.091 176.300 0.040 0.000 1.181 204 D CA -0.910 53.161 54.000 0.119 0.000 0.856 204 D CB 2.600 43.545 40.800 0.242 0.000 1.498 204 D HN 0.255 nan 8.370 nan 0.000 0.446 205 V N 4.144 123.927 119.914 -0.218 0.000 2.267 205 V HA 0.304 4.424 4.120 0.000 0.000 0.254 205 V C -0.034 175.552 176.094 -0.848 0.000 1.144 205 V CA 0.219 62.307 62.300 -0.353 0.000 0.992 205 V CB -0.860 30.793 31.823 -0.282 0.000 1.199 205 V HN 0.440 nan 8.190 nan 0.000 0.493 206 F N 1.298 121.281 119.950 0.054 0.000 1.943 206 F HA 0.318 4.845 4.527 0.000 0.000 0.219 206 F C 1.428 177.255 175.800 0.045 0.000 1.259 206 F CA 0.593 58.603 58.000 0.017 0.000 1.284 206 F CB 0.286 39.291 39.000 0.009 0.000 1.919 206 F HN 0.342 nan 8.300 nan 0.000 0.171 207 T N -1.421 113.316 114.554 0.305 0.000 2.664 207 T HA 0.447 4.797 4.350 0.000 0.000 0.232 207 T C 0.210 175.127 174.700 0.362 0.000 0.958 207 T CA 0.016 62.297 62.100 0.302 0.000 1.095 207 T CB 0.751 69.740 68.868 0.201 0.000 1.938 207 T HN 0.193 nan 8.240 nan 0.000 0.536 208 S N -0.498 115.365 115.700 0.271 0.000 2.671 208 S HA 0.725 5.195 4.470 0.000 0.000 0.272 208 S C -0.332 174.342 174.600 0.125 0.000 1.174 208 S CA -0.456 57.841 58.200 0.162 0.000 1.004 208 S CB 0.593 63.869 63.200 0.126 0.000 1.077 208 S HN 0.724 nan 8.310 nan 0.000 0.553 209 S N -0.432 115.322 115.700 0.089 0.000 2.840 209 S HA 0.774 5.244 4.470 0.000 0.000 0.307 209 S C -1.388 173.253 174.600 0.068 0.000 1.180 209 S CA -0.740 57.514 58.200 0.090 0.000 0.846 209 S CB 1.559 64.821 63.200 0.103 0.000 1.233 209 S HN 0.755 nan 8.310 nan 0.000 0.548 210 R N -0.474 120.067 120.500 0.068 0.000 2.698 210 R HA 0.690 5.030 4.340 0.000 0.000 0.275 210 R C 0.161 176.465 176.300 0.006 0.000 1.001 210 R CA 0.743 56.869 56.100 0.042 0.000 0.896 210 R CB 0.899 31.229 30.300 0.050 0.000 1.218 210 R HN 1.115 nan 8.270 nan 0.000 0.462 211 G N 1.106 109.883 108.800 -0.038 0.000 2.498 211 G HA2 -0.303 3.657 3.960 0.000 0.000 0.245 211 G HA3 -0.303 3.657 3.960 0.000 0.000 0.245 211 G C 0.503 175.288 174.900 -0.192 0.000 1.204 211 G CA 0.089 45.103 45.100 -0.144 0.000 0.933 211 G HN 0.621 nan 8.290 nan 0.000 0.574 212 S N -0.826 114.555 115.700 -0.531 0.000 2.356 212 S HA -0.089 4.381 4.470 0.000 0.000 0.223 212 S C 2.304 176.854 174.600 -0.084 0.000 1.032 212 S CA 2.498 60.420 58.200 -0.463 0.000 1.005 212 S CB -0.492 61.806 63.200 -1.503 0.000 0.867 212 S HN 1.205 nan 8.310 nan 0.000 0.449 213 T N 1.118 115.568 114.554 -0.173 0.000 3.088 213 T HA 0.096 4.446 4.350 0.000 0.000 0.259 213 T C 1.644 176.401 174.700 0.095 0.000 1.122 213 T CA 0.620 62.801 62.100 0.134 0.000 1.095 213 T CB -0.177 68.883 68.868 0.319 0.000 0.930 213 T HN 0.312 nan 8.240 nan 0.000 0.508 214 K N 0.146 120.581 120.400 0.058 0.000 2.025 214 K HA -0.085 4.235 4.320 0.000 0.000 0.207 214 K C 2.365 179.008 176.600 0.070 0.000 1.049 214 K CA 1.568 57.889 56.287 0.056 0.000 0.933 214 K CB -0.518 32.006 32.500 0.040 0.000 0.714 214 K HN 0.236 nan 8.250 nan 0.000 0.438 215 T N 1.367 115.987 114.554 0.111 0.000 2.867 215 T HA -0.094 4.256 4.350 0.000 0.000 0.268 215 T C 1.874 176.705 174.700 0.219 0.000 1.057 215 T CA 0.956 63.154 62.100 0.163 0.000 1.136 215 T CB -0.106 68.867 68.868 0.175 0.000 0.874 215 T HN 0.285 nan 8.240 nan 0.000 0.466 216 L N 0.334 121.644 121.223 0.145 0.000 2.012 216 L HA 0.046 4.386 4.340 0.000 0.000 0.210 216 L C 2.650 179.495 176.870 -0.042 0.000 1.073 216 L CA 1.883 56.730 54.840 0.012 0.000 0.748 216 L CB -0.996 41.028 42.059 -0.058 0.000 0.891 216 L HN 0.405 nan 8.230 nan 0.000 0.431 217 G N -0.426 108.366 108.800 -0.014 0.000 2.529 217 G HA2 -0.398 3.562 3.960 0.000 0.000 0.219 217 G HA3 -0.398 3.562 3.960 0.000 0.000 0.219 217 G C 1.210 176.103 174.900 -0.011 0.000 1.177 217 G CA 1.425 46.514 45.100 -0.019 0.000 0.773 217 G HN 0.524 nan 8.290 nan 0.000 0.573 218 N N -0.212 118.484 118.700 -0.007 0.000 2.069 218 N HA -0.082 4.659 4.740 0.000 0.000 0.191 218 N C 1.889 177.342 175.510 -0.095 0.000 1.031 218 N CA 1.324 54.324 53.050 -0.084 0.000 0.852 218 N CB -0.302 38.109 38.487 -0.127 0.000 1.018 218 N HN 0.378 nan 8.380 nan 0.000 0.423 219 F N 0.043 120.009 119.950 0.027 0.000 2.456 219 F HA -0.016 4.511 4.527 0.000 0.000 0.298 219 F C 2.058 177.947 175.800 0.148 0.000 1.104 219 F CA 0.268 58.325 58.000 0.094 0.000 1.435 219 F CB 0.024 39.114 39.000 0.151 0.000 1.078 219 F HN -0.043 nan 8.300 nan 0.000 0.546 220 V N -1.487 118.590 119.914 0.271 0.000 3.041 220 V HA 0.002 4.122 4.120 0.000 0.000 0.260 220 V C 1.323 177.508 176.094 0.150 0.000 1.105 220 V CA 1.204 63.647 62.300 0.239 0.000 1.125 220 V CB -0.536 31.370 31.823 0.138 0.000 0.730 220 V HN 0.481 nan 8.190 nan 0.000 0.479 221 K N -0.955 119.493 120.400 0.079 0.000 3.368 221 K HA -0.091 4.229 4.320 0.000 0.000 0.287 221 K C 0.186 176.780 176.600 -0.010 0.000 1.316 221 K CA 0.397 56.699 56.287 0.024 0.000 0.841 221 K CB -1.756 30.792 32.500 0.081 0.000 1.492 221 K HN 1.045 nan 8.250 nan 0.000 0.511 222 A N -0.247 122.562 122.820 -0.018 0.000 2.302 222 A HA 0.510 4.830 4.320 0.000 0.000 0.285 222 A C 0.889 178.403 177.584 -0.117 0.000 1.105 222 A CA 0.553 52.563 52.037 -0.045 0.000 0.816 222 A CB 1.370 20.360 19.000 -0.018 0.000 1.067 222 A HN 0.336 nan 8.150 nan 0.000 0.489 223 T N -0.185 114.254 114.554 -0.192 0.000 3.010 223 T HA 0.358 4.708 4.350 0.000 0.000 0.253 223 T C -0.761 173.527 174.700 -0.688 0.000 0.939 223 T CA 0.296 62.140 62.100 -0.427 0.000 0.910 223 T CB -0.082 68.483 68.868 -0.506 0.000 1.226 223 T HN 0.438 nan 8.240 nan 0.000 0.508 224 F N 2.151 122.091 119.950 -0.017 0.000 2.496 224 F HA 0.614 5.141 4.527 0.000 0.000 0.341 224 F C -0.773 175.018 175.800 -0.014 0.000 1.134 224 F CA -1.141 56.853 58.000 -0.010 0.000 0.968 224 F CB 1.673 40.657 39.000 -0.025 0.000 1.205 224 F HN -0.035 nan 8.300 nan 0.000 0.436 225 D N 2.592 123.093 120.400 0.169 0.000 2.891 225 D HA 0.186 4.826 4.640 0.000 0.000 0.224 225 D C -1.570 174.815 176.300 0.141 0.000 1.321 225 D CA -0.320 53.748 54.000 0.113 0.000 0.929 225 D CB 1.906 42.745 40.800 0.065 0.000 1.551 225 D HN 0.550 nan 8.370 nan 0.000 0.574 226 C N 6.358 125.756 119.300 0.163 0.000 2.250 226 C HA 0.724 5.184 4.460 0.000 0.000 0.319 226 C C -1.075 174.011 174.990 0.160 0.000 1.124 226 C CA -0.622 58.517 59.018 0.201 0.000 1.527 226 C CB -1.708 26.236 27.740 0.341 0.000 2.001 226 C HN 0.428 nan 8.230 nan 0.000 0.435 227 L N 6.666 127.968 121.223 0.133 0.000 2.283 227 L HA 0.462 4.802 4.340 0.000 0.000 0.281 227 L C 0.350 177.280 176.870 0.100 0.000 1.033 227 L CA -0.004 54.906 54.840 0.117 0.000 0.848 227 L CB 1.108 43.250 42.059 0.137 0.000 1.226 227 L HN 0.695 nan 8.230 nan 0.000 0.429 228 M N 3.737 123.365 119.600 0.047 0.000 2.664 228 M HA 0.271 4.751 4.480 0.000 0.000 0.332 228 M C -0.621 175.612 176.300 -0.111 0.000 1.354 228 M CA -0.415 54.880 55.300 -0.007 0.000 1.399 228 M CB -0.092 32.496 32.600 -0.020 0.000 1.224 228 M HN 0.301 nan 8.290 nan 0.000 0.479 229 K N 2.482 122.793 120.400 -0.147 0.000 2.268 229 K HA 0.319 4.639 4.320 0.000 0.000 0.276 229 K C -0.665 175.536 176.600 -0.664 0.000 1.080 229 K CA 0.002 55.972 56.287 -0.528 0.000 0.910 229 K CB 1.312 33.534 32.500 -0.464 0.000 1.163 229 K HN 0.401 nan 8.250 nan 0.000 0.465 230 T N 2.608 116.729 114.554 -0.722 0.000 2.881 230 T HA 0.532 4.882 4.350 0.000 0.000 0.291 230 T C -1.132 173.340 174.700 -0.381 0.000 0.990 230 T CA -0.186 61.653 62.100 -0.435 0.000 0.976 230 T CB 0.259 68.958 68.868 -0.281 0.000 0.970 230 T HN 0.612 nan 8.240 nan 0.000 0.438 231 Y N 1.918 122.122 120.300 -0.159 0.000 3.292 231 Y HA 0.297 4.847 4.550 0.000 0.000 0.361 231 Y C 0.242 176.204 175.900 0.104 0.000 0.968 231 Y CA 0.186 58.291 58.100 0.008 0.000 1.004 231 Y CB -0.015 38.446 38.460 0.002 0.000 1.333 231 Y HN 0.934 nan 8.280 nan 0.000 0.478 232 G N 0.077 109.064 108.800 0.311 0.000 2.750 232 G HA2 0.410 4.370 3.960 0.000 0.000 0.298 232 G HA3 0.410 4.370 3.960 0.000 0.000 0.298 232 G C -0.325 174.622 174.900 0.079 0.000 1.412 232 G CA -0.426 44.683 45.100 0.014 0.000 1.078 232 G HN 0.148 nan 8.290 nan 0.000 0.573 233 F N 0.702 120.749 119.950 0.161 0.000 2.765 233 F HA 0.447 4.974 4.527 0.000 0.000 0.302 233 F C 0.728 176.572 175.800 0.075 0.000 1.111 233 F CA -0.840 57.268 58.000 0.180 0.000 1.359 233 F CB 0.013 39.079 39.000 0.111 0.000 1.097 233 F HN 0.121 nan 8.300 nan 0.000 0.577 234 L N 2.953 124.054 121.223 -0.203 0.000 2.678 234 L HA 0.013 4.353 4.340 0.000 0.000 0.276 234 L C 1.866 178.627 176.870 -0.181 0.000 1.142 234 L CA 0.144 54.881 54.840 -0.171 0.000 0.961 234 L CB 0.099 42.009 42.059 -0.248 0.000 1.291 234 L HN 0.443 nan 8.230 nan 0.000 0.476 235 T N 0.761 115.178 114.554 -0.228 0.000 2.788 235 T HA -0.081 4.269 4.350 0.000 0.000 0.268 235 T C -0.579 173.654 174.700 -0.778 0.000 1.044 235 T CA 0.720 62.437 62.100 -0.638 0.000 1.139 235 T CB -0.826 67.541 68.868 -0.835 0.000 0.867 235 T HN 0.359 nan 8.240 nan 0.000 0.454 236 P HA -0.001 nan 4.420 nan 0.000 0.218 236 P C 0.723 178.015 177.300 -0.015 0.000 1.148 236 P CA 1.384 64.506 63.100 0.038 0.000 0.822 236 P CB -0.238 31.505 31.700 0.071 0.000 0.784 237 D N -2.328 117.961 120.400 -0.186 0.000 2.183 237 D HA -0.067 4.573 4.640 0.000 0.000 0.205 237 D C 1.497 177.560 176.300 -0.395 0.000 0.962 237 D CA 0.536 54.377 54.000 -0.265 0.000 0.849 237 D CB -0.707 39.875 40.800 -0.363 0.000 0.978 237 D HN -0.018 nan 8.370 nan 0.000 0.488 238 F N 0.465 119.986 119.950 -0.716 0.000 2.095 238 F HA -0.184 4.343 4.527 0.000 0.000 0.298 238 F C 1.650 177.315 175.800 -0.224 0.000 1.104 238 F CA 1.205 58.813 58.000 -0.653 0.000 1.232 238 F CB -0.293 38.327 39.000 -0.633 0.000 0.987 238 F HN 0.110 nan 8.300 nan 0.000 0.475 239 W N 0.190 121.601 121.300 0.185 0.000 2.388 239 W HA -0.078 4.582 4.660 0.000 0.000 0.294 239 W C 2.633 179.167 176.519 0.024 0.000 1.212 239 W CA 1.103 58.506 57.345 0.096 0.000 1.271 239 W CB -1.344 28.134 29.460 0.031 0.000 1.126 239 W HN 0.050 nan 8.180 nan 0.000 0.535 240 R N 1.153 121.768 120.500 0.191 0.000 2.075 240 R HA -0.180 4.160 4.340 0.000 0.000 0.232 240 R C 1.898 178.249 176.300 0.085 0.000 1.126 240 R CA 2.226 58.356 56.100 0.051 0.000 0.963 240 R CB -0.690 29.661 30.300 0.084 0.000 0.858 240 R HN 0.056 nan 8.270 nan 0.000 0.435 241 D N -0.662 119.844 120.400 0.177 0.000 2.116 241 D HA -0.159 4.481 4.640 0.000 0.000 0.193 241 D C 1.397 177.843 176.300 0.243 0.000 0.998 241 D CA 2.429 56.597 54.000 0.280 0.000 0.836 241 D CB -0.144 40.858 40.800 0.335 0.000 0.951 241 D HN 0.179 nan 8.370 nan 0.000 0.449 242 T N -0.522 114.156 114.554 0.206 0.000 2.867 242 T HA -0.138 4.212 4.350 0.000 0.000 0.268 242 T C 1.778 176.545 174.700 0.110 0.000 1.057 242 T CA 1.271 63.470 62.100 0.166 0.000 1.136 242 T CB -0.302 68.673 68.868 0.177 0.000 0.874 242 T HN 0.239 nan 8.240 nan 0.000 0.466 243 K N 0.314 120.734 120.400 0.034 0.000 2.057 243 K HA -0.077 4.243 4.320 0.000 0.000 0.207 243 K C 1.691 178.152 176.600 -0.230 0.000 1.049 243 K CA 1.263 57.470 56.287 -0.133 0.000 0.931 243 K CB -0.273 31.824 32.500 -0.672 0.000 0.714 243 K HN 0.239 nan 8.250 nan 0.000 0.440 244 F N 0.467 120.438 119.950 0.036 0.000 2.293 244 F HA -0.144 4.383 4.527 0.000 0.000 0.300 244 F C 2.061 177.937 175.800 0.126 0.000 1.086 244 F CA 0.624 58.664 58.000 0.066 0.000 1.375 244 F CB -0.514 38.516 39.000 0.050 0.000 1.045 244 F HN -0.148 nan 8.300 nan 0.000 0.516 245 V N -0.612 119.452 119.914 0.250 0.000 2.307 245 V HA -0.208 3.912 4.120 0.000 0.000 0.245 245 V C 1.419 177.664 176.094 0.252 0.000 1.045 245 V CA 1.389 63.825 62.300 0.226 0.000 1.024 245 V CB -0.525 31.403 31.823 0.175 0.000 0.651 245 V HN 0.096 nan 8.190 nan 0.000 0.449 246 K N 0.592 121.136 120.400 0.241 0.000 3.006 246 K HA 0.364 4.684 4.320 0.000 0.000 0.262 246 K C 0.615 177.415 176.600 0.332 0.000 1.289 246 K CA 0.584 57.035 56.287 0.274 0.000 1.245 246 K CB 0.650 33.314 32.500 0.273 0.000 1.614 246 K HN 0.462 nan 8.250 nan 0.000 0.322 247 S N 0.247 116.193 115.700 0.410 0.000 3.294 247 S HA 0.057 4.527 4.470 0.000 0.000 0.195 247 S C -2.467 172.436 174.600 0.505 0.000 0.943 247 S CA -0.123 58.377 58.200 0.501 0.000 1.266 247 S CB 0.129 63.611 63.200 0.471 0.000 1.152 247 S HN 0.226 nan 8.310 nan 0.000 0.386 248 P HA 0.355 nan 4.420 nan 0.000 0.207 248 P C -0.394 177.037 177.300 0.218 0.000 1.873 248 P CA -0.500 62.719 63.100 0.198 0.000 1.100 248 P CB -1.196 30.604 31.700 0.167 0.000 1.831 249 F N 0.616 120.673 119.950 0.178 0.000 2.506 249 F HA 0.313 4.840 4.527 0.000 0.000 0.351 249 F C 0.730 176.598 175.800 0.112 0.000 1.136 249 F CA -0.123 57.964 58.000 0.144 0.000 1.298 249 F CB 0.461 39.555 39.000 0.156 0.000 1.145 249 F HN 0.220 nan 8.300 nan 0.000 0.593 250 Q N 1.252 121.124 119.800 0.120 0.000 2.354 250 Q HA 0.152 4.492 4.340 0.000 0.000 0.276 250 Q C -1.163 174.892 176.000 0.092 0.000 0.774 250 Q CA -0.628 55.180 55.803 0.008 0.000 1.046 250 Q CB -0.279 28.457 28.738 -0.003 0.000 1.381 250 Q HN 0.883 nan 8.270 nan 0.000 0.378 251 E N -0.123 120.197 120.200 0.200 0.000 2.404 251 E HA -0.023 4.327 4.350 0.000 0.000 0.261 251 E C -0.024 176.681 176.600 0.175 0.000 1.074 251 E CA -0.528 55.992 56.400 0.200 0.000 0.917 251 E CB 0.672 30.508 29.700 0.227 0.000 0.965 251 E HN 0.290 nan 8.360 nan 0.000 0.433 252 Y N 2.800 123.143 120.300 0.073 0.000 2.096 252 Y HA -0.344 4.206 4.550 0.000 0.000 0.276 252 Y C 2.284 178.216 175.900 0.053 0.000 1.209 252 Y CA 2.768 60.900 58.100 0.053 0.000 1.137 252 Y CB -0.322 38.162 38.460 0.040 0.000 0.956 252 Y HN 0.645 nan 8.280 nan 0.000 0.506 253 T N -0.199 114.464 114.554 0.182 0.000 2.803 253 T HA -0.193 4.157 4.350 0.000 0.000 0.269 253 T C 1.243 175.944 174.700 0.001 0.000 1.052 253 T CA 1.427 63.590 62.100 0.105 0.000 1.136 253 T CB -0.397 68.553 68.868 0.135 0.000 0.864 253 T HN 0.381 nan 8.240 nan 0.000 0.467 254 D N 0.917 121.326 120.400 0.014 0.000 2.123 254 D HA -0.052 4.588 4.640 0.000 0.000 0.196 254 D C 1.944 178.160 176.300 -0.140 0.000 0.992 254 D CA 0.745 54.722 54.000 -0.038 0.000 0.833 254 D CB -0.378 40.397 40.800 -0.043 0.000 0.954 254 D HN 0.213 nan 8.370 nan 0.000 0.455 255 L N -0.105 120.967 121.223 -0.251 0.000 2.027 255 L HA -0.090 4.250 4.340 0.000 0.000 0.206 255 L C 2.260 178.891 176.870 -0.397 0.000 1.074 255 L CA 0.949 55.567 54.840 -0.370 0.000 0.745 255 L CB -0.728 40.993 42.059 -0.564 0.000 0.898 255 L HN 0.079 nan 8.230 nan 0.000 0.433 256 L N -0.698 120.232 121.223 -0.487 0.000 2.072 256 L HA -0.011 4.329 4.340 0.000 0.000 0.205 256 L C 2.449 179.249 176.870 -0.117 0.000 1.079 256 L CA 1.763 56.440 54.840 -0.273 0.000 0.752 256 L CB -0.765 41.209 42.059 -0.141 0.000 0.906 256 L HN 0.168 nan 8.230 nan 0.000 0.436 257 A N -0.619 122.153 122.820 -0.080 0.000 1.969 257 A HA -0.205 4.115 4.320 0.000 0.000 0.218 257 A C 2.106 179.669 177.584 -0.035 0.000 1.169 257 A CA 1.520 53.539 52.037 -0.030 0.000 0.635 257 A CB -0.428 18.572 19.000 0.000 0.000 0.810 257 A HN 0.502 nan 8.150 nan 0.000 0.445 258 K N -0.449 119.915 120.400 -0.059 0.000 2.008 258 K HA -0.208 4.112 4.320 0.000 0.000 0.231 258 K C -1.408 175.171 176.600 -0.035 0.000 1.031 258 K CA 1.557 57.811 56.287 -0.055 0.000 0.995 258 K CB -2.366 30.091 32.500 -0.071 0.000 0.747 258 K HN 0.275 nan 8.250 nan 0.000 0.447 259 P HA -0.180 nan 4.420 nan 0.000 0.238 259 P C -0.527 176.765 177.300 -0.012 0.000 1.066 259 P CA 1.266 64.356 63.100 -0.017 0.000 0.836 259 P CB 0.050 31.743 31.700 -0.013 0.000 0.743 260 T N 0.989 115.536 114.554 -0.011 0.000 2.819 260 T HA 0.388 4.738 4.350 0.000 0.000 0.290 260 T C -2.002 172.692 174.700 -0.011 0.000 1.804 260 T CA -0.840 61.254 62.100 -0.010 0.000 1.004 260 T CB 0.273 69.136 68.868 -0.008 0.000 2.059 260 T HN 0.395 nan 8.240 nan 0.000 0.530 261 K N 0.216 120.609 120.400 -0.013 0.000 2.579 261 K HA 0.929 5.249 4.320 0.000 0.000 0.284 261 K C -1.738 174.847 176.600 -0.025 0.000 0.990 261 K CA 0.130 56.408 56.287 -0.015 0.000 0.880 261 K CB 1.959 34.455 32.500 -0.007 0.000 1.488 261 K HN 1.108 nan 8.250 nan 0.000 0.425 262 A N 2.212 125.011 122.820 -0.036 0.000 2.566 262 A HA 0.718 5.038 4.320 0.000 0.000 0.292 262 A C -1.467 176.083 177.584 -0.058 0.000 1.112 262 A CA -0.723 51.291 52.037 -0.039 0.000 0.707 262 A CB 0.784 19.765 19.000 -0.032 0.000 1.302 262 A HN 0.409 nan 8.150 nan 0.000 0.409 263 L N 0.000 121.191 121.223 -0.053 0.000 2.949 263 L HA 0.000 4.340 4.340 0.000 0.000 0.249 263 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 263 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502