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 1a54_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYCYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 1 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 2 A N 2.529 125.313 122.820 -0.060 0.000 2.354 2 A HA 0.767 5.093 4.320 0.009 0.000 0.321 2 A C -0.701 176.860 177.584 -0.038 0.000 1.125 2 A CA -0.624 51.393 52.037 -0.032 0.000 0.799 2 A CB 2.095 21.091 19.000 -0.007 0.000 1.293 2 A HN 0.355 nan 8.150 nan 0.000 0.452 3 S N 0.834 116.521 115.700 -0.022 0.000 2.520 3 S HA 0.543 5.019 4.470 0.009 0.000 0.324 3 S C -0.562 174.039 174.600 0.001 0.000 1.069 3 S CA -0.268 57.919 58.200 -0.021 0.000 1.121 3 S CB -0.256 62.933 63.200 -0.019 0.000 0.971 3 S HN 0.481 nan 8.310 nan 0.000 0.463 4 L N 3.163 124.390 121.223 0.006 0.000 2.334 4 L HA 0.670 5.016 4.340 0.009 0.000 0.272 4 L C 0.411 177.311 176.870 0.049 0.000 1.020 4 L CA -0.773 54.105 54.840 0.063 0.000 0.812 4 L CB 1.835 43.961 42.059 0.111 0.000 1.264 4 L HN 0.513 nan 8.230 nan 0.000 0.439 5 T N -1.233 113.339 114.554 0.030 0.000 2.824 5 T HA 0.784 5.139 4.350 0.009 0.000 0.282 5 T C -0.226 174.249 174.700 -0.374 0.000 0.993 5 T CA -0.712 61.333 62.100 -0.090 0.000 0.967 5 T CB 1.889 70.709 68.868 -0.080 0.000 0.960 5 T HN 0.766 nan 8.240 nan 0.000 0.441 6 G N 0.463 108.905 108.800 -0.597 0.000 2.574 6 G HA2 0.854 4.820 3.960 0.009 0.000 0.299 6 G HA3 0.854 4.820 3.960 0.009 0.000 0.299 6 G C -1.393 173.154 174.900 -0.589 0.000 1.298 6 G CA -0.831 43.522 45.100 -1.244 0.000 0.952 6 G HN 1.205 nan 8.290 nan 0.000 0.477 7 A N -0.822 121.719 122.820 -0.466 0.000 2.594 7 A HA 1.061 5.386 4.320 0.009 0.000 0.295 7 A C 0.210 177.681 177.584 -0.189 0.000 1.071 7 A CA 0.396 52.156 52.037 -0.462 0.000 0.685 7 A CB 1.528 20.367 19.000 -0.269 0.000 1.285 7 A HN 2.576 nan 8.150 nan 0.000 0.405 8 G N -0.531 108.150 108.800 -0.199 0.000 2.292 8 G HA2 0.555 4.520 3.960 0.009 0.000 0.194 8 G HA3 0.555 4.520 3.960 0.009 0.000 0.194 8 G C 0.345 175.367 174.900 0.203 0.000 1.329 8 G CA 0.207 45.352 45.100 0.076 0.000 1.100 8 G HN 2.349 nan 8.290 nan 0.000 0.470 9 A N 0.138 123.138 122.820 0.301 0.000 2.598 9 A HA 0.445 4.771 4.320 0.009 0.000 0.239 9 A C 1.781 179.576 177.584 0.351 0.000 1.032 9 A CA 2.110 54.318 52.037 0.285 0.000 0.760 9 A CB -0.152 19.004 19.000 0.260 0.000 0.946 9 A HN 2.235 nan 8.150 nan 0.000 0.512 10 T N 0.559 115.271 114.554 0.264 0.000 3.067 10 T HA -0.068 4.287 4.350 0.009 0.000 0.257 10 T C 1.391 176.283 174.700 0.320 0.000 1.105 10 T CA 1.071 63.333 62.100 0.271 0.000 1.104 10 T CB -0.376 68.568 68.868 0.127 0.000 0.925 10 T HN 0.630 nan 8.240 nan 0.000 0.498 11 F N 4.575 124.601 119.950 0.126 0.000 2.091 11 F HA 0.004 4.536 4.527 0.009 0.000 0.299 11 F C -1.019 174.871 175.800 0.151 0.000 1.103 11 F CA 0.941 59.036 58.000 0.159 0.000 1.228 11 F CB -0.667 38.397 39.000 0.107 0.000 0.984 11 F HN 0.199 nan 8.300 nan 0.000 0.477 12 P HA 0.252 nan 4.420 nan 0.000 0.274 12 P C 0.873 177.749 177.300 -0.707 0.000 1.352 12 P CA 0.970 63.781 63.100 -0.482 0.000 0.947 12 P CB 0.216 31.405 31.700 -0.851 0.000 1.437 13 A N 1.758 124.454 122.820 -0.208 0.000 1.940 13 A HA -0.090 4.236 4.320 0.009 0.000 0.219 13 A C -0.235 177.278 177.584 -0.119 0.000 1.176 13 A CA 1.709 53.698 52.037 -0.080 0.000 0.631 13 A CB -2.074 17.104 19.000 0.296 0.000 0.814 13 A HN 0.212 nan 8.150 nan 0.000 0.446 14 P HA -0.138 nan 4.420 nan 0.000 0.215 14 P C 1.740 178.900 177.300 -0.233 0.000 1.157 14 P CA 2.137 65.147 63.100 -0.151 0.000 0.868 14 P CB -0.323 31.281 31.700 -0.161 0.000 0.788 15 V N -4.266 115.342 119.914 -0.511 0.000 2.453 15 V HA -0.201 3.924 4.120 0.009 0.000 0.247 15 V C 2.105 177.834 176.094 -0.608 0.000 1.048 15 V CA 1.535 63.394 62.300 -0.735 0.000 1.049 15 V CB -2.129 28.935 31.823 -1.264 0.000 0.672 15 V HN -0.023 nan 8.190 nan 0.000 0.457 16 Y N 1.718 121.714 120.300 -0.507 0.000 2.293 16 Y HA 0.138 4.694 4.550 0.010 0.000 0.291 16 Y C 2.790 178.709 175.900 0.030 0.000 1.137 16 Y CA 0.645 58.637 58.100 -0.180 0.000 1.202 16 Y CB -1.379 36.907 38.460 -0.291 0.000 0.990 16 Y HN 0.324 nan 8.280 nan 0.000 0.537 17 A N -0.038 122.857 122.820 0.125 0.000 1.929 17 A HA -0.162 4.163 4.320 0.009 0.000 0.216 17 A C 2.269 179.948 177.584 0.159 0.000 1.176 17 A CA 1.763 53.892 52.037 0.154 0.000 0.628 17 A CB -0.426 18.640 19.000 0.109 0.000 0.816 17 A HN 0.249 nan 8.150 nan 0.000 0.444 18 K N -0.797 119.664 120.400 0.100 0.000 2.026 18 K HA -0.152 4.173 4.320 0.009 0.000 0.208 18 K C 1.653 178.472 176.600 0.365 0.000 1.048 18 K CA 1.611 57.991 56.287 0.156 0.000 0.929 18 K CB -0.488 32.050 32.500 0.063 0.000 0.713 18 K HN 0.561 nan 8.250 nan 0.000 0.439 19 W N 0.795 122.257 121.300 0.270 0.000 2.338 19 W HA -0.009 4.657 4.660 0.010 0.000 0.304 19 W C 2.320 179.091 176.519 0.418 0.000 1.212 19 W CA 1.236 58.846 57.345 0.443 0.000 1.264 19 W CB -1.252 28.433 29.460 0.376 0.000 1.142 19 W HN 0.284 nan 8.180 nan 0.000 0.512 20 A N 0.094 123.239 122.820 0.542 0.000 1.883 20 A HA -0.273 4.052 4.320 0.009 0.000 0.217 20 A C 1.819 179.493 177.584 0.149 0.000 1.186 20 A CA 2.391 54.547 52.037 0.200 0.000 0.624 20 A CB -1.179 17.872 19.000 0.085 0.000 0.822 20 A HN 0.278 nan 8.150 nan 0.000 0.444 21 D N -1.215 119.292 120.400 0.178 0.000 2.104 21 D HA -0.120 4.526 4.640 0.009 0.000 0.194 21 D C 1.940 178.320 176.300 0.133 0.000 0.994 21 D CA 2.059 56.133 54.000 0.123 0.000 0.830 21 D CB -0.145 40.730 40.800 0.125 0.000 0.959 21 D HN 0.368 nan 8.370 nan 0.000 0.452 22 T N -1.055 113.641 114.554 0.237 0.000 2.821 22 T HA -0.160 4.196 4.350 0.009 0.000 0.267 22 T C 1.527 176.308 174.700 0.135 0.000 1.046 22 T CA 1.023 63.287 62.100 0.273 0.000 1.139 22 T CB -0.555 68.620 68.868 0.510 0.000 0.871 22 T HN 0.246 nan 8.240 nan 0.000 0.454 23 Y N 1.678 121.823 120.300 -0.259 0.000 2.242 23 Y HA -0.065 4.490 4.550 0.009 0.000 0.291 23 Y C 2.630 178.302 175.900 -0.380 0.000 1.137 23 Y CA 1.111 58.773 58.100 -0.729 0.000 1.181 23 Y CB -0.388 37.522 38.460 -0.917 0.000 0.989 23 Y HN 0.191 nan 8.280 nan 0.000 0.527 24 Q N 0.148 119.829 119.800 -0.198 0.000 2.119 24 Q HA -0.199 4.146 4.340 0.009 0.000 0.201 24 Q C 2.073 177.973 176.000 -0.167 0.000 0.972 24 Q CA 1.745 57.419 55.803 -0.215 0.000 0.847 24 Q CB -0.035 28.639 28.738 -0.108 0.000 0.903 24 Q HN 0.416 nan 8.270 nan 0.000 0.433 25 K N 0.044 120.394 120.400 -0.082 0.000 2.097 25 K HA -0.156 4.170 4.320 0.009 0.000 0.206 25 K C 1.858 178.420 176.600 -0.063 0.000 1.049 25 K CA 1.558 57.820 56.287 -0.042 0.000 0.933 25 K CB 0.079 32.592 32.500 0.021 0.000 0.717 25 K HN 0.304 nan 8.250 nan 0.000 0.442 26 E N -0.735 119.411 120.200 -0.091 0.000 2.190 26 E HA -0.067 4.288 4.350 0.009 0.000 0.191 26 E C 1.612 178.106 176.600 -0.177 0.000 0.978 26 E CA 1.444 57.800 56.400 -0.073 0.000 0.839 26 E CB 0.444 30.160 29.700 0.026 0.000 0.787 26 E HN 0.387 nan 8.360 nan 0.000 0.473 27 T N -4.716 109.622 114.554 -0.360 0.000 2.958 27 T HA 0.329 4.684 4.350 0.009 0.000 0.256 27 T C 1.528 176.019 174.700 -0.348 0.000 0.983 27 T CA 0.535 62.386 62.100 -0.414 0.000 0.924 27 T CB 1.109 69.528 68.868 -0.748 0.000 1.136 27 T HN 0.217 nan 8.240 nan 0.000 0.506 28 G N 2.035 110.641 108.800 -0.323 0.000 2.241 28 G HA2 -0.254 3.711 3.960 0.009 0.000 0.244 28 G HA3 -0.254 3.711 3.960 0.009 0.000 0.244 28 G C 0.072 174.821 174.900 -0.252 0.000 0.998 28 G CA -0.061 44.902 45.100 -0.229 0.000 0.621 28 G HN 0.634 nan 8.290 nan 0.000 0.519 29 N N 1.280 119.744 118.700 -0.392 0.000 2.441 29 N HA 0.332 5.077 4.740 0.009 0.000 0.251 29 N C 0.022 175.401 175.510 -0.218 0.000 1.242 29 N CA 0.596 53.468 53.050 -0.296 0.000 0.898 29 N CB 0.523 38.792 38.487 -0.363 0.000 1.100 29 N HN 0.470 nan 8.380 nan 0.000 0.443 30 K N 1.019 121.338 120.400 -0.135 0.000 2.323 30 K HA 0.478 4.804 4.320 0.009 0.000 0.259 30 K C -1.020 175.514 176.600 -0.111 0.000 0.947 30 K CA -0.659 55.565 56.287 -0.105 0.000 0.819 30 K CB 1.826 34.284 32.500 -0.070 0.000 1.109 30 K HN 0.152 nan 8.250 nan 0.000 0.429 31 V N 3.181 123.011 119.914 -0.139 0.000 2.444 31 V HA 0.236 4.362 4.120 0.009 0.000 0.294 31 V C -0.437 175.651 176.094 -0.009 0.000 1.022 31 V CA -1.011 61.203 62.300 -0.143 0.000 0.850 31 V CB 1.513 33.067 31.823 -0.448 0.000 0.992 31 V HN 0.753 nan 8.190 nan 0.000 0.426 32 N N 3.815 122.536 118.700 0.036 0.000 2.424 32 N HA 0.298 5.044 4.740 0.009 0.000 0.271 32 N C -1.846 173.735 175.510 0.118 0.000 0.985 32 N CA -0.279 52.807 53.050 0.060 0.000 0.921 32 N CB 1.524 40.018 38.487 0.011 0.000 1.149 32 N HN 0.693 nan 8.380 nan 0.000 0.492 33 Y N 2.894 123.221 120.300 0.044 0.000 2.331 33 Y HA 0.295 4.851 4.550 0.009 0.000 0.334 33 Y C -0.763 175.177 175.900 0.067 0.000 0.960 33 Y CA -0.663 57.480 58.100 0.073 0.000 1.130 33 Y CB 1.155 39.750 38.460 0.226 0.000 1.164 33 Y HN 0.372 nan 8.280 nan 0.000 0.458 34 Q N 4.806 124.270 119.800 -0.560 0.000 2.340 34 Q HA 0.364 4.710 4.340 0.009 0.000 0.259 34 Q C -0.216 175.476 176.000 -0.514 0.000 0.964 34 Q CA -0.493 55.085 55.803 -0.376 0.000 0.900 34 Q CB 1.747 30.336 28.738 -0.248 0.000 1.228 34 Q HN 1.023 nan 8.270 nan 0.000 0.449 35 G N 3.271 111.960 108.800 -0.185 0.000 2.530 35 G HA2 0.395 4.361 3.960 0.009 0.000 0.313 35 G HA3 0.395 4.361 3.960 0.009 0.000 0.313 35 G C 0.708 175.598 174.900 -0.017 0.000 0.971 35 G CA -0.292 44.793 45.100 -0.025 0.000 1.237 35 G HN 0.741 nan 8.290 nan 0.000 0.446 36 I N 0.553 121.099 120.570 -0.040 0.000 4.154 36 I HA 0.550 4.726 4.170 0.009 0.000 0.334 36 I C 0.733 176.864 176.117 0.023 0.000 1.371 36 I CA -0.157 61.134 61.300 -0.015 0.000 1.110 36 I CB 0.199 38.174 38.000 -0.041 0.000 1.085 36 I HN 0.618 nan 8.210 nan 0.000 0.398 37 G N 1.313 110.146 108.800 0.055 0.000 2.719 37 G HA2 -0.196 3.769 3.960 0.009 0.000 0.686 37 G HA3 -0.196 3.769 3.960 0.009 0.000 0.686 37 G C 0.120 175.071 174.900 0.086 0.000 1.201 37 G CA -0.169 44.980 45.100 0.082 0.000 0.768 37 G HN 0.114 nan 8.290 nan 0.000 0.629 38 S N 0.440 116.201 115.700 0.103 0.000 2.383 38 S HA -0.134 4.342 4.470 0.009 0.000 0.229 38 S C 2.709 177.342 174.600 0.055 0.000 1.030 38 S CA 2.073 60.326 58.200 0.088 0.000 1.002 38 S CB -0.230 63.015 63.200 0.075 0.000 0.829 38 S HN 0.893 nan 8.310 nan 0.000 0.467 39 S N 1.074 116.806 115.700 0.055 0.000 2.368 39 S HA -0.040 4.435 4.470 0.009 0.000 0.225 39 S C 2.207 176.825 174.600 0.030 0.000 1.030 39 S CA 1.073 59.295 58.200 0.037 0.000 0.999 39 S CB -0.813 62.418 63.200 0.052 0.000 0.844 39 S HN 0.660 nan 8.310 nan 0.000 0.459 40 G N 1.263 110.082 108.800 0.032 0.000 2.422 40 G HA2 -0.039 3.927 3.960 0.009 0.000 0.218 40 G HA3 -0.039 3.927 3.960 0.009 0.000 0.218 40 G C 1.433 176.339 174.900 0.010 0.000 1.146 40 G CA 0.882 45.992 45.100 0.017 0.000 0.769 40 G HN 0.556 nan 8.290 nan 0.000 0.547 41 G N 0.446 109.260 108.800 0.023 0.000 2.418 41 G HA2 -0.156 3.810 3.960 0.009 0.000 0.217 41 G HA3 -0.156 3.810 3.960 0.009 0.000 0.217 41 G C 1.759 176.677 174.900 0.030 0.000 1.158 41 G CA 1.229 46.347 45.100 0.030 0.000 0.771 41 G HN 0.320 nan 8.290 nan 0.000 0.545 42 V N 0.577 120.505 119.914 0.024 0.000 2.358 42 V HA -0.118 4.007 4.120 0.009 0.000 0.246 42 V C 2.773 178.875 176.094 0.014 0.000 1.047 42 V CA 1.981 64.287 62.300 0.010 0.000 1.035 42 V CB -0.346 31.472 31.823 -0.008 0.000 0.658 42 V HN 0.323 nan 8.190 nan 0.000 0.452 43 K N -0.438 119.972 120.400 0.016 0.000 2.057 43 K HA -0.192 4.133 4.320 0.009 0.000 0.207 43 K C 2.317 178.933 176.600 0.026 0.000 1.049 43 K CA 1.252 57.551 56.287 0.020 0.000 0.931 43 K CB -0.167 32.343 32.500 0.017 0.000 0.714 43 K HN 0.409 nan 8.250 nan 0.000 0.440 44 Q N 0.473 120.284 119.800 0.018 0.000 2.123 44 Q HA -0.103 4.243 4.340 0.009 0.000 0.199 44 Q C 2.148 178.177 176.000 0.048 0.000 0.966 44 Q CA 0.864 56.678 55.803 0.017 0.000 0.845 44 Q CB -0.280 28.448 28.738 -0.015 0.000 0.907 44 Q HN 0.253 nan 8.270 nan 0.000 0.439 45 I N 0.664 121.268 120.570 0.055 0.000 2.315 45 I HA -0.165 4.011 4.170 0.009 0.000 0.248 45 I C 1.937 178.162 176.117 0.181 0.000 1.117 45 I CA 0.877 62.242 61.300 0.108 0.000 1.404 45 I CB -0.147 37.889 38.000 0.060 0.000 1.071 45 I HN 0.065 nan 8.210 nan 0.000 0.419 46 I N 0.328 120.960 120.570 0.103 0.000 2.394 46 I HA -0.202 3.974 4.170 0.009 0.000 0.251 46 I C 2.280 178.481 176.117 0.141 0.000 1.136 46 I CA 1.137 62.516 61.300 0.130 0.000 1.425 46 I CB -0.488 37.551 38.000 0.064 0.000 1.079 46 I HN 0.251 nan 8.210 nan 0.000 0.425 47 A N -0.084 122.793 122.820 0.096 0.000 2.208 47 A HA -0.055 4.270 4.320 0.009 0.000 0.209 47 A C 0.934 178.554 177.584 0.060 0.000 1.161 47 A CA 0.267 52.342 52.037 0.064 0.000 0.782 47 A CB -0.272 18.751 19.000 0.039 0.000 0.816 47 A HN 0.570 nan 8.150 nan 0.000 0.477 48 N N -0.761 118.000 118.700 0.101 0.000 2.754 48 N HA -0.147 4.599 4.740 0.009 0.000 0.248 48 N C 0.823 176.353 175.510 0.034 0.000 1.093 48 N CA 1.439 54.526 53.050 0.062 0.000 0.699 48 N CB -1.766 36.708 38.487 -0.022 0.000 1.016 48 N HN 0.794 nan 8.380 nan 0.000 0.552 49 T N -3.894 110.679 114.554 0.033 0.000 3.060 49 T HA 0.344 4.699 4.350 0.009 0.000 0.249 49 T C 0.902 175.598 174.700 -0.006 0.000 1.079 49 T CA 0.726 62.830 62.100 0.007 0.000 1.013 49 T CB 0.334 69.201 68.868 -0.002 0.000 0.975 49 T HN 0.196 nan 8.240 nan 0.000 0.518 50 V N -2.443 117.473 119.914 0.005 0.000 3.130 50 V HA 0.563 4.689 4.120 0.009 0.000 0.310 50 V C -0.237 175.880 176.094 0.039 0.000 1.158 50 V CA -0.992 61.292 62.300 -0.027 0.000 1.029 50 V CB 2.078 33.833 31.823 -0.113 0.000 1.057 50 V HN -0.107 nan 8.190 nan 0.000 0.436 51 D N 0.813 121.240 120.400 0.046 0.000 2.234 51 D HA 0.152 4.797 4.640 0.009 0.000 0.205 51 D C 0.177 176.683 176.300 0.343 0.000 0.962 51 D CA 1.913 56.029 54.000 0.192 0.000 0.855 51 D CB 0.234 41.181 40.800 0.245 0.000 0.951 51 D HN 0.678 nan 8.370 nan 0.000 0.500 52 F N -1.308 118.751 119.950 0.181 0.000 2.619 52 F HA 0.674 5.206 4.527 0.009 0.000 0.308 52 F C -0.170 175.728 175.800 0.164 0.000 1.097 52 F CA -1.408 56.705 58.000 0.187 0.000 0.953 52 F CB 1.208 40.356 39.000 0.247 0.000 1.287 52 F HN -0.211 nan 8.300 nan 0.000 0.446 53 G N 0.360 109.313 108.800 0.254 0.000 2.509 53 G HA2 0.786 4.752 3.960 0.009 0.000 0.328 53 G HA3 0.786 4.752 3.960 0.009 0.000 0.328 53 G C -1.811 173.263 174.900 0.289 0.000 1.194 53 G CA -0.760 44.440 45.100 0.166 0.000 0.967 53 G HN 1.255 nan 8.290 nan 0.000 0.488 54 A N -0.265 122.723 122.820 0.280 0.000 2.381 54 A HA 0.774 5.100 4.320 0.009 0.000 0.299 54 A C -0.509 177.215 177.584 0.234 0.000 1.049 54 A CA -0.452 51.788 52.037 0.339 0.000 0.715 54 A CB 1.830 21.214 19.000 0.640 0.000 1.222 54 A HN 1.400 nan 8.150 nan 0.000 0.428 55 S N 0.949 116.760 115.700 0.185 0.000 2.548 55 S HA 0.442 4.918 4.470 0.009 0.000 0.276 55 S C -0.325 174.372 174.600 0.161 0.000 1.129 55 S CA -0.565 57.715 58.200 0.132 0.000 0.931 55 S CB 1.179 64.414 63.200 0.058 0.000 1.068 55 S HN 0.603 nan 8.310 nan 0.000 0.480 56 D N 2.533 122.971 120.400 0.064 0.000 2.234 56 D HA 0.108 4.754 4.640 0.009 0.000 0.205 56 D C 0.948 177.326 176.300 0.129 0.000 0.962 56 D CA 0.587 54.573 54.000 -0.023 0.000 0.855 56 D CB -0.083 40.550 40.800 -0.279 0.000 0.951 56 D HN 0.595 nan 8.370 nan 0.000 0.500 57 A N 2.746 125.553 122.820 -0.022 0.000 2.362 57 A HA 0.382 4.707 4.320 0.009 0.000 0.276 57 A C -2.263 175.167 177.584 -0.257 0.000 1.153 57 A CA -1.138 50.716 52.037 -0.306 0.000 0.813 57 A CB 0.387 18.903 19.000 -0.807 0.000 1.081 57 A HN -0.084 nan 8.150 nan 0.000 0.507 58 P HA 0.269 nan 4.420 nan 0.000 0.279 58 P C -0.610 176.439 177.300 -0.419 0.000 1.239 58 P CA -0.067 62.646 63.100 -0.644 0.000 0.789 58 P CB 0.773 32.067 31.700 -0.677 0.000 0.933 59 L N 2.027 123.025 121.223 -0.375 0.000 2.371 59 L HA 0.200 4.546 4.340 0.009 0.000 0.272 59 L C 1.493 178.243 176.870 -0.200 0.000 1.124 59 L CA -0.455 54.243 54.840 -0.235 0.000 0.816 59 L CB 0.668 42.622 42.059 -0.175 0.000 1.129 59 L HN 0.493 nan 8.230 nan 0.000 0.448 60 S N 0.274 115.895 115.700 -0.131 0.000 2.584 60 S HA 0.020 4.495 4.470 0.009 0.000 0.270 60 S C 0.673 175.225 174.600 -0.079 0.000 1.346 60 S CA -0.710 57.433 58.200 -0.095 0.000 1.018 60 S CB 0.945 64.109 63.200 -0.059 0.000 0.899 60 S HN 0.597 nan 8.310 nan 0.000 0.542 61 D N 0.890 121.252 120.400 -0.063 0.000 2.133 61 D HA -0.161 4.484 4.640 0.009 0.000 0.195 61 D C 1.720 178.007 176.300 -0.022 0.000 0.997 61 D CA 1.820 55.796 54.000 -0.040 0.000 0.840 61 D CB -0.357 40.425 40.800 -0.031 0.000 0.947 61 D HN 0.894 nan 8.370 nan 0.000 0.452 62 E N 0.560 120.747 120.200 -0.022 0.000 2.051 62 E HA -0.224 4.132 4.350 0.009 0.000 0.192 62 E C 1.934 178.527 176.600 -0.011 0.000 0.991 62 E CA 1.180 57.573 56.400 -0.011 0.000 0.799 62 E CB 0.127 29.820 29.700 -0.012 0.000 0.748 62 E HN -0.070 nan 8.360 nan 0.000 0.449 63 K N 0.543 120.928 120.400 -0.025 0.000 2.097 63 K HA -0.097 4.229 4.320 0.009 0.000 0.206 63 K C 2.050 178.637 176.600 -0.022 0.000 1.049 63 K CA 1.101 57.372 56.287 -0.026 0.000 0.933 63 K CB -0.279 32.193 32.500 -0.047 0.000 0.717 63 K HN 0.176 nan 8.250 nan 0.000 0.442 64 L N -0.119 121.086 121.223 -0.030 0.000 2.042 64 L HA -0.166 4.180 4.340 0.009 0.000 0.210 64 L C 2.453 179.337 176.870 0.025 0.000 1.076 64 L CA 1.422 56.255 54.840 -0.011 0.000 0.749 64 L CB -0.623 41.428 42.059 -0.014 0.000 0.893 64 L HN 0.276 nan 8.230 nan 0.000 0.432 65 A N -0.648 122.188 122.820 0.026 0.000 1.930 65 A HA -0.206 4.119 4.320 0.009 0.000 0.217 65 A C 2.214 179.820 177.584 0.037 0.000 1.175 65 A CA 1.230 53.292 52.037 0.041 0.000 0.627 65 A CB -0.367 18.653 19.000 0.034 0.000 0.815 65 A HN 0.470 nan 8.150 nan 0.000 0.443 66 Q N -0.615 119.200 119.800 0.024 0.000 2.124 66 Q HA -0.134 4.212 4.340 0.009 0.000 0.202 66 Q C 1.298 177.319 176.000 0.035 0.000 0.977 66 Q CA 1.325 57.143 55.803 0.025 0.000 0.850 66 Q CB -0.036 28.711 28.738 0.015 0.000 0.901 66 Q HN 0.551 nan 8.270 nan 0.000 0.429 67 E N -0.902 119.318 120.200 0.033 0.000 2.474 67 E HA 0.071 4.426 4.350 0.009 0.000 0.194 67 E C 0.752 177.394 176.600 0.070 0.000 1.041 67 E CA 0.577 57.003 56.400 0.042 0.000 0.874 67 E CB 0.845 30.551 29.700 0.011 0.000 0.914 67 E HN 0.451 nan 8.360 nan 0.000 0.498 68 G N 1.737 110.583 108.800 0.076 0.000 2.198 68 G HA2 -0.280 3.685 3.960 0.009 0.000 0.257 68 G HA3 -0.280 3.685 3.960 0.009 0.000 0.257 68 G C 0.116 175.079 174.900 0.105 0.000 1.042 68 G CA 0.426 45.594 45.100 0.113 0.000 0.791 68 G HN 0.181 nan 8.290 nan 0.000 0.502 69 L N -1.332 119.927 121.223 0.060 0.000 2.313 69 L HA 0.891 5.237 4.340 0.009 0.000 0.268 69 L C -0.002 176.978 176.870 0.183 0.000 1.010 69 L CA -1.393 53.474 54.840 0.044 0.000 0.814 69 L CB 1.692 43.719 42.059 -0.053 0.000 1.304 69 L HN 0.121 nan 8.230 nan 0.000 0.441 70 F N 1.499 121.502 119.950 0.089 0.000 2.551 70 F HA 0.479 5.012 4.527 0.010 0.000 0.316 70 F C -0.490 175.444 175.800 0.223 0.000 1.089 70 F CA -0.348 57.759 58.000 0.178 0.000 0.915 70 F CB 1.728 40.877 39.000 0.249 0.000 1.186 70 F HN 0.442 nan 8.300 nan 0.000 0.456 71 Q N 6.221 125.624 119.800 -0.662 0.000 2.375 71 Q HA 0.607 4.952 4.340 0.009 0.000 0.271 71 Q C -2.133 173.653 176.000 -0.357 0.000 1.074 71 Q CA -0.740 54.840 55.803 -0.372 0.000 0.808 71 Q CB 2.429 31.000 28.738 -0.277 0.000 1.327 71 Q HN 0.674 nan 8.270 nan 0.000 0.441 72 F N 0.703 120.542 119.950 -0.185 0.000 2.601 72 F HA 0.776 5.309 4.527 0.009 0.000 0.309 72 F C -2.963 172.778 175.800 -0.097 0.000 1.089 72 F CA -2.630 55.221 58.000 -0.248 0.000 0.940 72 F CB 1.393 40.297 39.000 -0.161 0.000 1.273 72 F HN 0.324 nan 8.300 nan 0.000 0.450 73 P HA 0.289 nan 4.420 nan 0.000 0.284 73 P C -0.311 176.937 177.300 -0.086 0.000 1.258 73 P CA -0.197 62.735 63.100 -0.280 0.000 0.824 73 P CB 2.357 33.873 31.700 -0.306 0.000 1.038 74 T N -0.550 113.966 114.554 -0.063 0.000 3.182 74 T HA 0.283 4.638 4.350 0.009 0.000 0.244 74 T C 0.921 175.755 174.700 0.224 0.000 0.981 74 T CA 0.511 62.729 62.100 0.196 0.000 1.182 74 T CB -0.444 68.601 68.868 0.296 0.000 1.043 74 T HN 0.424 nan 8.240 nan 0.000 0.424 75 V N -1.217 118.766 119.914 0.114 0.000 3.182 75 V HA 0.753 4.879 4.120 0.009 0.000 0.308 75 V C -1.616 174.569 176.094 0.152 0.000 1.240 75 V CA -1.717 60.664 62.300 0.134 0.000 1.063 75 V CB 1.978 33.841 31.823 0.066 0.000 1.076 75 V HN 0.382 nan 8.190 nan 0.000 0.446 76 I N 1.436 122.145 120.570 0.232 0.000 2.389 76 I HA 0.776 4.951 4.170 0.009 0.000 0.288 76 I C 0.675 176.982 176.117 0.318 0.000 0.999 76 I CA -0.056 61.408 61.300 0.273 0.000 1.129 76 I CB 1.482 39.641 38.000 0.265 0.000 1.288 76 I HN 1.024 nan 8.210 nan 0.000 0.444 77 G N 3.444 112.444 108.800 0.333 0.000 3.016 77 G HA2 0.838 4.803 3.960 0.009 0.000 0.270 77 G HA3 0.838 4.803 3.960 0.009 0.000 0.270 77 G C -0.944 173.621 174.900 -0.558 0.000 1.352 77 G CA -0.955 44.076 45.100 -0.115 0.000 1.060 77 G HN 0.723 nan 8.290 nan 0.000 0.538 78 G N -1.581 106.453 108.800 -1.277 0.000 2.682 78 G HA2 0.542 4.508 3.960 0.009 0.000 0.300 78 G HA3 0.542 4.508 3.960 0.009 0.000 0.300 78 G C -1.386 173.237 174.900 -0.462 0.000 1.391 78 G CA -0.358 44.007 45.100 -1.225 0.000 0.990 78 G HN 0.708 nan 8.290 nan 0.000 0.501 79 V N 1.556 121.521 119.914 0.085 0.000 2.439 79 V HA 0.640 4.765 4.120 0.009 0.000 0.282 79 V C 0.629 176.941 176.094 0.363 0.000 1.039 79 V CA -0.496 61.931 62.300 0.212 0.000 0.913 79 V CB 0.966 32.977 31.823 0.313 0.000 0.983 79 V HN 0.901 nan 8.190 nan 0.000 0.460 80 V N 3.526 123.588 119.914 0.246 0.000 3.113 80 V HA 0.644 4.769 4.120 0.009 0.000 0.316 80 V C -0.824 175.439 176.094 0.282 0.000 1.125 80 V CA -1.049 61.455 62.300 0.341 0.000 1.026 80 V CB 2.321 34.234 31.823 0.151 0.000 1.080 80 V HN 0.494 nan 8.190 nan 0.000 0.444 81 L N 2.890 124.320 121.223 0.346 0.000 2.264 81 L HA 0.660 5.006 4.340 0.009 0.000 0.287 81 L C 0.663 177.693 176.870 0.266 0.000 1.039 81 L CA -0.072 54.947 54.840 0.298 0.000 0.829 81 L CB 0.351 42.628 42.059 0.363 0.000 1.211 81 L HN 1.046 nan 8.230 nan 0.000 0.427 82 A N 4.659 127.590 122.820 0.186 0.000 2.366 82 A HA 0.614 4.939 4.320 0.009 0.000 0.272 82 A C 0.091 177.750 177.584 0.125 0.000 1.135 82 A CA -0.334 51.790 52.037 0.144 0.000 0.804 82 A CB 0.730 19.780 19.000 0.083 0.000 1.064 82 A HN 0.566 nan 8.150 nan 0.000 0.499 83 V N 0.387 120.341 119.914 0.066 0.000 3.074 83 V HA 0.741 4.867 4.120 0.009 0.000 0.314 83 V C -0.510 175.548 176.094 -0.060 0.000 1.117 83 V CA -1.107 61.199 62.300 0.010 0.000 1.014 83 V CB 2.242 33.984 31.823 -0.134 0.000 1.057 83 V HN 0.790 nan 8.190 nan 0.000 0.438 84 N N 1.895 120.550 118.700 -0.075 0.000 2.682 84 N HA 0.503 5.249 4.740 0.009 0.000 0.252 84 N C -1.344 174.064 175.510 -0.169 0.000 1.081 84 N CA -0.379 52.621 53.050 -0.084 0.000 0.844 84 N CB 0.632 39.111 38.487 -0.013 0.000 1.167 84 N HN 0.835 nan 8.380 nan 0.000 0.523 85 I N 2.724 123.138 120.570 -0.258 0.000 2.595 85 I HA 0.314 4.489 4.170 0.009 0.000 0.275 85 I C -2.018 173.977 176.117 -0.202 0.000 1.092 85 I CA -1.384 59.712 61.300 -0.341 0.000 1.145 85 I CB 1.425 39.053 38.000 -0.620 0.000 1.276 85 I HN 0.172 nan 8.210 nan 0.000 0.497 86 P HA 0.190 nan 4.420 nan 0.000 0.257 86 P C 1.020 178.270 177.300 -0.085 0.000 1.162 86 P CA 1.151 64.200 63.100 -0.086 0.000 0.762 86 P CB 0.224 nan 31.700 nan 0.000 0.753 87 G N -0.417 108.336 108.800 -0.079 0.000 2.278 87 G HA2 0.193 4.159 3.960 0.009 0.000 0.210 87 G HA3 0.193 4.159 3.960 0.009 0.000 0.210 87 G C 0.351 175.204 174.900 -0.077 0.000 1.000 87 G CA 0.265 45.326 45.100 -0.066 0.000 0.635 87 G HN 1.400 nan 8.290 nan 0.000 0.495 88 L N -0.420 120.737 121.223 -0.110 0.000 2.322 88 L HA 1.113 5.459 4.340 0.009 0.000 0.269 88 L C 0.336 177.132 176.870 -0.123 0.000 1.012 88 L CA 0.214 54.984 54.840 -0.117 0.000 0.815 88 L CB 0.576 nan 42.059 nan 0.000 1.295 88 L HN 1.399 nan 8.230 nan 0.000 0.438 89 K N 0.303 120.632 120.400 -0.118 0.000 2.295 89 K HA 0.788 5.113 4.320 0.009 0.000 0.239 89 K C 0.496 176.987 176.600 -0.181 0.000 0.991 89 K CA -0.030 56.176 56.287 -0.135 0.000 0.845 89 K CB 1.127 nan 32.500 nan 0.000 1.197 89 K HN 1.497 nan 8.250 nan 0.000 0.441 90 S N -0.004 115.546 115.700 -0.249 0.000 2.563 90 S HA 0.396 4.872 4.470 0.009 0.000 0.294 90 S C 1.564 175.939 174.600 -0.376 0.000 1.279 90 S CA 1.847 59.780 58.200 -0.445 0.000 1.069 90 S CB -0.692 62.150 63.200 -0.597 0.000 0.828 90 S HN 2.155 nan 8.310 nan 0.000 0.497 91 G N 3.744 112.332 108.800 -0.354 0.000 2.234 91 G HA2 -0.267 3.698 3.960 0.009 0.000 0.260 91 G HA3 -0.267 3.698 3.960 0.009 0.000 0.260 91 G C 0.742 175.638 174.900 -0.008 0.000 0.987 91 G CA 0.669 45.723 45.100 -0.078 0.000 0.625 91 G HN 0.687 nan 8.290 nan 0.000 0.532 92 E N -0.811 119.359 120.200 -0.050 0.000 2.046 92 E HA 0.103 4.458 4.350 0.009 0.000 0.190 92 E C 1.145 177.751 176.600 0.011 0.000 0.982 92 E CA 0.432 56.820 56.400 -0.021 0.000 0.800 92 E CB 0.019 29.690 29.700 -0.048 0.000 0.756 92 E HN 0.417 nan 8.360 nan 0.000 0.449 93 L N 1.592 122.818 121.223 0.006 0.000 2.410 93 L HA 0.089 4.434 4.340 0.009 0.000 0.273 93 L C -0.766 176.169 176.870 0.107 0.000 1.152 93 L CA 0.062 54.931 54.840 0.047 0.000 0.855 93 L CB 1.179 43.245 42.059 0.012 0.000 1.129 93 L HN -0.270 nan 8.230 nan 0.000 0.463 94 V N 6.500 126.485 119.914 0.117 0.000 2.483 94 V HA 0.522 4.647 4.120 0.009 0.000 0.295 94 V C 0.121 176.304 176.094 0.149 0.000 1.035 94 V CA -0.695 61.686 62.300 0.135 0.000 0.896 94 V CB 1.458 33.343 31.823 0.105 0.000 0.986 94 V HN 0.644 nan 8.190 nan 0.000 0.447 95 L N 3.536 124.854 121.223 0.158 0.000 2.333 95 L HA 0.691 5.036 4.340 0.009 0.000 0.263 95 L C -0.730 176.203 176.870 0.105 0.000 1.014 95 L CA -0.756 54.175 54.840 0.152 0.000 0.820 95 L CB 2.394 44.575 42.059 0.203 0.000 1.352 95 L HN 0.813 nan 8.230 nan 0.000 0.421 96 D N 0.055 120.507 120.400 0.087 0.000 2.449 96 D HA 0.296 4.942 4.640 0.009 0.000 0.250 96 D C 0.906 177.245 176.300 0.065 0.000 1.050 96 D CA -0.408 53.628 54.000 0.061 0.000 1.024 96 D CB 1.270 42.093 40.800 0.038 0.000 1.218 96 D HN 0.496 nan 8.370 nan 0.000 0.566 97 G N -0.314 108.513 108.800 0.045 0.000 2.421 97 G HA2 -0.318 3.647 3.960 0.009 0.000 0.216 97 G HA3 -0.318 3.647 3.960 0.009 0.000 0.216 97 G C 1.375 176.223 174.900 -0.087 0.000 1.171 97 G CA 1.385 46.466 45.100 -0.033 0.000 0.775 97 G HN 0.585 nan 8.290 nan 0.000 0.543 98 K N 0.392 120.756 120.400 -0.060 0.000 2.026 98 K HA -0.045 4.280 4.320 0.009 0.000 0.208 98 K C 2.475 179.073 176.600 -0.004 0.000 1.048 98 K CA 2.135 58.394 56.287 -0.046 0.000 0.929 98 K CB -0.920 31.562 32.500 -0.030 0.000 0.713 98 K HN 0.224 nan 8.250 nan 0.000 0.439 99 T N 1.298 115.866 114.554 0.023 0.000 2.821 99 T HA -0.084 4.271 4.350 0.009 0.000 0.267 99 T C 1.569 176.315 174.700 0.075 0.000 1.046 99 T CA 1.187 63.315 62.100 0.048 0.000 1.139 99 T CB -0.292 68.611 68.868 0.059 0.000 0.871 99 T HN 0.196 nan 8.240 nan 0.000 0.454 100 L N 1.627 122.906 121.223 0.094 0.000 2.083 100 L HA 0.080 4.426 4.340 0.009 0.000 0.209 100 L C 2.489 179.438 176.870 0.132 0.000 1.083 100 L CA 1.936 56.871 54.840 0.159 0.000 0.752 100 L CB -1.138 41.018 42.059 0.162 0.000 0.899 100 L HN 0.278 nan 8.230 nan 0.000 0.433 101 G N -1.281 107.515 108.800 -0.007 0.000 2.422 101 G HA2 -0.261 3.705 3.960 0.009 0.000 0.218 101 G HA3 -0.261 3.705 3.960 0.009 0.000 0.218 101 G C 1.252 176.243 174.900 0.151 0.000 1.146 101 G CA 0.824 45.904 45.100 -0.034 0.000 0.769 101 G HN 0.420 nan 8.290 nan 0.000 0.547 102 D N 0.378 120.842 120.400 0.107 0.000 2.219 102 D HA -0.015 4.630 4.640 0.009 0.000 0.205 102 D C 2.493 178.852 176.300 0.099 0.000 0.970 102 D CA 0.260 54.323 54.000 0.105 0.000 0.851 102 D CB -0.037 40.796 40.800 0.056 0.000 0.943 102 D HN 0.374 nan 8.370 nan 0.000 0.488 103 I N -0.286 120.341 120.570 0.095 0.000 2.202 103 I HA -0.277 3.899 4.170 0.009 0.000 0.242 103 I C 1.853 177.991 176.117 0.036 0.000 1.091 103 I CA 0.917 62.227 61.300 0.017 0.000 1.368 103 I CB -0.182 37.818 38.000 -0.001 0.000 1.058 103 I HN -0.019 nan 8.210 nan 0.000 0.410 104 Y N 0.489 120.882 120.300 0.155 0.000 2.421 104 Y HA -0.086 4.469 4.550 0.009 0.000 0.292 104 Y C 2.167 178.350 175.900 0.471 0.000 1.136 104 Y CA 0.955 59.238 58.100 0.305 0.000 1.255 104 Y CB -0.220 38.368 38.460 0.214 0.000 0.991 104 Y HN 0.116 nan 8.280 nan 0.000 0.552 105 L N -1.481 120.017 121.223 0.458 0.000 2.478 105 L HA 0.072 4.417 4.340 0.009 0.000 0.223 105 L C 1.858 178.831 176.870 0.173 0.000 1.140 105 L CA 0.920 55.963 54.840 0.339 0.000 0.842 105 L CB -0.485 41.729 42.059 0.259 0.000 0.953 105 L HN 0.390 nan 8.230 nan 0.000 0.452 106 G N -0.114 108.752 108.800 0.109 0.000 2.141 106 G HA2 -0.294 3.671 3.960 0.009 0.000 0.242 106 G HA3 -0.294 3.671 3.960 0.009 0.000 0.242 106 G C 0.967 175.876 174.900 0.016 0.000 0.982 106 G CA 0.488 45.610 45.100 0.036 0.000 0.662 106 G HN 0.356 nan 8.290 nan 0.000 0.527 107 K N -0.648 119.769 120.400 0.029 0.000 2.186 107 K HA 0.295 4.621 4.320 0.009 0.000 0.202 107 K C 0.998 177.590 176.600 -0.012 0.000 1.052 107 K CA 0.615 56.911 56.287 0.014 0.000 0.965 107 K CB 0.402 32.921 32.500 0.031 0.000 0.746 107 K HN 0.476 nan 8.250 nan 0.000 0.457 108 I N 1.795 122.344 120.570 -0.035 0.000 2.330 108 I HA 0.084 4.260 4.170 0.009 0.000 0.289 108 I C 0.861 176.898 176.117 -0.133 0.000 1.001 108 I CA -0.228 61.028 61.300 -0.074 0.000 1.193 108 I CB 1.424 39.377 38.000 -0.079 0.000 1.345 108 I HN -0.040 nan 8.210 nan 0.000 0.461 109 K N 4.572 124.901 120.400 -0.119 0.000 2.354 109 K HA 0.232 4.558 4.320 0.009 0.000 0.194 109 K C 0.131 176.621 176.600 -0.183 0.000 1.045 109 K CA 0.293 56.497 56.287 -0.138 0.000 1.026 109 K CB 0.601 33.057 32.500 -0.073 0.000 0.866 109 K HN 0.429 nan 8.250 nan 0.000 0.530 110 K N -0.353 119.947 120.400 -0.167 0.000 2.318 110 K HA 0.133 4.459 4.320 0.009 0.000 0.249 110 K C 0.274 176.782 176.600 -0.153 0.000 0.942 110 K CA -0.505 55.704 56.287 -0.129 0.000 0.808 110 K CB 1.134 33.623 32.500 -0.018 0.000 1.189 110 K HN -0.015 nan 8.250 nan 0.000 0.428 111 W N 1.237 122.552 121.300 0.024 0.000 2.465 111 W HA -0.138 4.526 4.660 0.007 0.000 0.268 111 W C 1.123 177.659 176.519 0.028 0.000 1.242 111 W CA 0.912 58.275 57.345 0.029 0.000 1.248 111 W CB 0.271 29.747 29.460 0.027 0.000 1.118 111 W HN 0.626 nan 8.180 nan 0.000 0.587 112 D N -0.815 119.713 120.400 0.212 0.000 2.427 112 D HA -0.000 4.645 4.640 0.009 0.000 0.224 112 D C -0.378 175.974 176.300 0.086 0.000 1.157 112 D CA -0.232 53.853 54.000 0.142 0.000 0.828 112 D CB -0.995 39.870 40.800 0.108 0.000 0.974 112 D HN 0.032 nan 8.370 nan 0.000 0.498 113 D N 0.873 121.311 120.400 0.064 0.000 2.478 113 D HA -0.091 4.555 4.640 0.009 0.000 0.234 113 D C 1.535 177.861 176.300 0.044 0.000 1.154 113 D CA 0.167 54.185 54.000 0.031 0.000 0.874 113 D CB 1.047 41.845 40.800 -0.003 0.000 1.198 113 D HN 0.153 nan 8.370 nan 0.000 0.455 114 E N 2.539 122.759 120.200 0.032 0.000 2.097 114 E HA -0.265 4.090 4.350 0.009 0.000 0.196 114 E C 1.778 178.401 176.600 0.038 0.000 1.000 114 E CA 1.696 58.116 56.400 0.034 0.000 0.804 114 E CB -0.551 29.164 29.700 0.024 0.000 0.740 114 E HN 0.389 nan 8.360 nan 0.000 0.454 115 A N 0.812 123.653 122.820 0.034 0.000 1.969 115 A HA -0.015 4.311 4.320 0.009 0.000 0.218 115 A C 2.330 179.949 177.584 0.058 0.000 1.169 115 A CA 1.381 53.441 52.037 0.039 0.000 0.635 115 A CB -0.604 18.414 19.000 0.031 0.000 0.810 115 A HN 0.326 nan 8.150 nan 0.000 0.445 116 I N -0.490 120.124 120.570 0.074 0.000 2.286 116 I HA -0.177 3.999 4.170 0.009 0.000 0.245 116 I C 2.909 179.089 176.117 0.106 0.000 1.104 116 I CA 0.884 62.252 61.300 0.115 0.000 1.397 116 I CB -0.344 37.759 38.000 0.172 0.000 1.072 116 I HN 0.319 nan 8.210 nan 0.000 0.417 117 A N 0.984 123.856 122.820 0.087 0.000 1.933 117 A HA -0.204 4.122 4.320 0.009 0.000 0.218 117 A C 2.317 179.936 177.584 0.058 0.000 1.175 117 A CA 1.541 53.621 52.037 0.072 0.000 0.628 117 A CB -0.421 18.615 19.000 0.059 0.000 0.814 117 A HN 0.296 nan 8.150 nan 0.000 0.444 118 K N -0.564 119.867 120.400 0.051 0.000 2.147 118 K HA 0.013 4.338 4.320 0.009 0.000 0.205 118 K C 1.633 178.261 176.600 0.046 0.000 1.049 118 K CA 1.106 57.419 56.287 0.042 0.000 0.936 118 K CB -0.291 32.231 32.500 0.036 0.000 0.722 118 K HN 0.463 nan 8.250 nan 0.000 0.446 119 L N 0.734 121.992 121.223 0.057 0.000 2.376 119 L HA -0.082 4.264 4.340 0.009 0.000 0.219 119 L C 0.441 177.349 176.870 0.063 0.000 1.133 119 L CA 0.660 55.537 54.840 0.062 0.000 0.816 119 L CB 0.037 42.143 42.059 0.078 0.000 0.933 119 L HN 0.167 nan 8.230 nan 0.000 0.449 120 N N -0.491 118.246 118.700 0.063 0.000 2.703 120 N HA 0.150 4.895 4.740 0.009 0.000 0.283 120 N C -1.952 173.586 175.510 0.046 0.000 1.851 120 N CA -0.638 52.447 53.050 0.058 0.000 0.826 120 N CB 0.961 39.491 38.487 0.071 0.000 1.239 120 N HN -0.002 nan 8.380 nan 0.000 0.495 121 P HA -0.091 nan 4.420 nan 0.000 0.219 121 P C 1.309 178.625 177.300 0.027 0.000 1.146 121 P CA 1.170 64.289 63.100 0.032 0.000 0.808 121 P CB 0.238 31.955 31.700 0.028 0.000 0.779 122 G N -0.996 107.819 108.800 0.025 0.000 3.042 122 G HA2 0.171 4.136 3.960 0.009 0.000 0.212 122 G HA3 0.171 4.136 3.960 0.009 0.000 0.212 122 G C 0.470 175.380 174.900 0.018 0.000 1.166 122 G CA -0.170 44.941 45.100 0.019 0.000 0.767 122 G HN 0.201 nan 8.290 nan 0.000 0.546 123 L N 0.903 122.140 121.223 0.023 0.000 2.307 123 L HA 0.536 4.882 4.340 0.009 0.000 0.282 123 L C 0.580 177.464 176.870 0.023 0.000 1.051 123 L CA -0.797 54.054 54.840 0.019 0.000 0.804 123 L CB 1.579 43.652 42.059 0.023 0.000 1.197 123 L HN 0.054 nan 8.230 nan 0.000 0.431 124 K N 4.576 124.984 120.400 0.014 0.000 2.219 124 K HA 0.412 4.738 4.320 0.009 0.000 0.280 124 K C -0.775 175.836 176.600 0.020 0.000 1.104 124 K CA -0.492 55.805 56.287 0.017 0.000 0.925 124 K CB 0.002 32.507 32.500 0.008 0.000 1.261 124 K HN 0.282 nan 8.250 nan 0.000 0.445 125 L N 4.206 125.454 121.223 0.042 0.000 2.326 125 L HA 0.453 4.799 4.340 0.009 0.000 0.278 125 L C -1.631 175.283 176.870 0.073 0.000 1.092 125 L CA -2.483 52.396 54.840 0.065 0.000 0.810 125 L CB 1.283 43.411 42.059 0.115 0.000 1.153 125 L HN 0.577 nan 8.230 nan 0.000 0.439 126 P HA 0.165 nan 4.420 nan 0.000 0.277 126 P C -0.632 176.744 177.300 0.126 0.000 1.240 126 P CA -0.548 62.598 63.100 0.077 0.000 0.798 126 P CB 0.881 32.609 31.700 0.047 0.000 0.979 127 S N 0.646 116.403 115.700 0.094 0.000 4.120 127 S HA 0.219 4.695 4.470 0.009 0.000 0.196 127 S C 0.212 174.876 174.600 0.106 0.000 1.447 127 S CA -0.471 57.785 58.200 0.094 0.000 0.939 127 S CB -0.632 62.604 63.200 0.060 0.000 1.496 127 S HN 0.541 nan 8.310 nan 0.000 0.460 128 Q N 2.062 121.965 119.800 0.173 0.000 2.365 128 Q HA 0.435 4.781 4.340 0.009 0.000 0.269 128 Q C -0.928 175.187 176.000 0.191 0.000 1.061 128 Q CA -0.638 55.280 55.803 0.192 0.000 0.816 128 Q CB 0.961 29.842 28.738 0.239 0.000 1.325 128 Q HN 0.447 nan 8.270 nan 0.000 0.446 129 N N 2.988 121.753 118.700 0.109 0.000 2.454 129 N HA 0.129 4.874 4.740 0.009 0.000 0.254 129 N C -0.477 175.046 175.510 0.020 0.000 1.228 129 N CA 0.421 53.488 53.050 0.027 0.000 0.900 129 N CB 0.418 38.919 38.487 0.024 0.000 1.089 129 N HN 0.612 nan 8.380 nan 0.000 0.449 130 I N 1.022 121.471 120.570 -0.202 0.000 2.395 130 I HA 0.209 4.385 4.170 0.009 0.000 0.289 130 I C 0.436 176.500 176.117 -0.088 0.000 1.023 130 I CA -0.589 60.526 61.300 -0.308 0.000 1.350 130 I CB 0.933 38.508 38.000 -0.709 0.000 1.409 130 I HN 0.398 nan 8.210 nan 0.000 0.507 131 A N 7.272 130.118 122.820 0.045 0.000 2.322 131 A HA 0.537 4.862 4.320 0.009 0.000 0.327 131 A C -0.321 177.262 177.584 -0.002 0.000 1.394 131 A CA -0.480 51.575 52.037 0.030 0.000 0.921 131 A CB 0.371 19.421 19.000 0.083 0.000 1.153 131 A HN 0.473 nan 8.150 nan 0.000 0.523 132 V N 2.992 122.846 119.914 -0.099 0.000 2.637 132 V HA 0.238 4.363 4.120 0.009 0.000 0.296 132 V C 0.190 176.192 176.094 -0.153 0.000 1.046 132 V CA 0.119 62.293 62.300 -0.211 0.000 1.066 132 V CB 1.172 32.772 31.823 -0.372 0.000 0.968 132 V HN 0.566 nan 8.190 nan 0.000 0.483 133 V N 6.120 125.948 119.914 -0.144 0.000 2.588 133 V HA 0.779 4.905 4.120 0.009 0.000 0.304 133 V C -0.178 175.739 176.094 -0.295 0.000 1.042 133 V CA -0.814 61.353 62.300 -0.221 0.000 0.877 133 V CB 1.923 33.635 31.823 -0.185 0.000 0.996 133 V HN 1.096 nan 8.190 nan 0.000 0.425 134 R N 3.286 123.493 120.500 -0.489 0.000 2.885 134 R HA 0.727 5.072 4.340 0.009 0.000 0.260 134 R C -0.849 175.035 176.300 -0.694 0.000 1.107 134 R CA -1.054 54.632 56.100 -0.690 0.000 0.978 134 R CB 0.772 30.379 30.300 -1.155 0.000 1.227 134 R HN 0.351 nan 8.270 nan 0.000 0.473 135 R N -0.046 120.142 120.500 -0.520 0.000 2.357 135 R HA 0.427 4.773 4.340 0.009 0.000 0.296 135 R C 0.399 176.625 176.300 -0.124 0.000 1.052 135 R CA 0.197 56.149 56.100 -0.247 0.000 0.988 135 R CB 1.364 31.687 30.300 0.038 0.000 1.025 135 R HN 0.923 nan 8.270 nan 0.000 0.469 136 A N 2.654 125.406 122.820 -0.114 0.000 1.935 136 A HA -0.057 4.268 4.320 0.009 0.000 0.214 136 A C 0.492 178.115 177.584 0.065 0.000 1.178 136 A CA 0.870 52.893 52.037 -0.024 0.000 0.640 136 A CB -0.088 18.878 19.000 -0.058 0.000 0.825 136 A HN 0.768 nan 8.150 nan 0.000 0.447 137 D N -0.431 120.006 120.400 0.062 0.000 2.277 137 D HA 0.408 5.053 4.640 0.009 0.000 0.250 137 D C 0.388 176.767 176.300 0.132 0.000 1.032 137 D CA -0.114 53.935 54.000 0.082 0.000 0.947 137 D CB 0.857 41.687 40.800 0.050 0.000 1.159 137 D HN 0.071 nan 8.370 nan 0.000 0.460 138 G N -0.503 108.368 108.800 0.119 0.000 2.299 138 G HA2 0.370 4.336 3.960 0.009 0.000 0.256 138 G HA3 0.370 4.336 3.960 0.009 0.000 0.256 138 G C -0.253 174.733 174.900 0.142 0.000 1.259 138 G CA -0.212 44.969 45.100 0.136 0.000 0.943 138 G HN 0.441 nan 8.290 nan 0.000 0.479 139 S N 1.039 116.855 115.700 0.193 0.000 2.548 139 S HA 0.589 5.065 4.470 0.009 0.000 0.276 139 S C 1.198 175.938 174.600 0.233 0.000 1.129 139 S CA 0.111 58.433 58.200 0.204 0.000 0.931 139 S CB 1.614 64.963 63.200 0.248 0.000 1.068 139 S HN 0.826 nan 8.310 nan 0.000 0.480 140 G N 2.120 111.029 108.800 0.182 0.000 2.448 140 G HA2 -0.035 3.931 3.960 0.009 0.000 0.218 140 G HA3 -0.035 3.931 3.960 0.009 0.000 0.218 140 G C 1.052 176.091 174.900 0.231 0.000 1.135 140 G CA 1.221 46.422 45.100 0.168 0.000 0.784 140 G HN 0.725 nan 8.290 nan 0.000 0.543 141 T N 1.116 115.827 114.554 0.262 0.000 2.821 141 T HA -0.069 4.287 4.350 0.009 0.000 0.267 141 T C 2.775 177.698 174.700 0.371 0.000 1.046 141 T CA 1.395 63.701 62.100 0.344 0.000 1.139 141 T CB -0.149 68.961 68.868 0.403 0.000 0.871 141 T HN 0.241 nan 8.240 nan 0.000 0.454 142 S N 1.005 116.963 115.700 0.430 0.000 2.402 142 S HA 0.010 4.485 4.470 0.009 0.000 0.229 142 S C 1.579 176.370 174.600 0.319 0.000 1.021 142 S CA 0.582 59.039 58.200 0.429 0.000 0.974 142 S CB -0.442 63.108 63.200 0.584 0.000 0.800 142 S HN 0.510 nan 8.310 nan 0.000 0.484 143 F N 2.573 122.626 119.950 0.171 0.000 2.102 143 F HA -0.157 4.376 4.527 0.010 0.000 0.298 143 F C 2.137 177.986 175.800 0.082 0.000 1.105 143 F CA 1.189 59.252 58.000 0.105 0.000 1.239 143 F CB -0.536 38.511 39.000 0.078 0.000 0.991 143 F HN -0.044 nan 8.300 nan 0.000 0.474 144 V N 0.082 120.129 119.914 0.222 0.000 2.287 144 V HA -0.322 3.803 4.120 0.009 0.000 0.248 144 V C 2.210 178.325 176.094 0.035 0.000 1.053 144 V CA 2.202 64.567 62.300 0.109 0.000 1.027 144 V CB -1.062 30.864 31.823 0.172 0.000 0.646 144 V HN 0.453 nan 8.190 nan 0.000 0.447 145 F N 1.940 121.818 119.950 -0.120 0.000 2.134 145 F HA -0.206 4.326 4.527 0.008 0.000 0.299 145 F C 2.675 178.304 175.800 -0.285 0.000 1.097 145 F CA 2.112 59.955 58.000 -0.262 0.000 1.264 145 F CB -0.642 37.972 39.000 -0.643 0.000 1.001 145 F HN 0.318 nan 8.300 nan 0.000 0.479 146 T N -3.189 111.234 114.554 -0.218 0.000 2.951 146 T HA -0.082 4.274 4.350 0.009 0.000 0.268 146 T C 2.176 176.700 174.700 -0.294 0.000 1.073 146 T CA 1.189 63.126 62.100 -0.271 0.000 1.134 146 T CB -0.712 68.166 68.868 0.017 0.000 0.884 146 T HN 0.196 nan 8.240 nan 0.000 0.479 147 S N 0.832 116.326 115.700 -0.344 0.000 2.370 147 S HA -0.077 4.399 4.470 0.009 0.000 0.226 147 S C 1.575 176.024 174.600 -0.252 0.000 1.033 147 S CA 1.354 59.352 58.200 -0.336 0.000 1.011 147 S CB -0.648 62.309 63.200 -0.405 0.000 0.852 147 S HN 0.682 nan 8.310 nan 0.000 0.457 148 Y N 2.231 122.314 120.300 -0.362 0.000 2.133 148 Y HA -0.045 4.510 4.550 0.008 0.000 0.287 148 Y C 1.908 177.532 175.900 -0.461 0.000 1.134 148 Y CA 1.250 59.128 58.100 -0.370 0.000 1.133 148 Y CB -0.556 37.678 38.460 -0.378 0.000 0.987 148 Y HN 0.127 nan 8.280 nan 0.000 0.502 149 L N -0.120 120.615 121.223 -0.813 0.000 2.079 149 L HA -0.237 4.108 4.340 0.009 0.000 0.210 149 L C 2.725 179.242 176.870 -0.589 0.000 1.081 149 L CA 1.190 55.446 54.840 -0.973 0.000 0.752 149 L CB -1.032 40.090 42.059 -1.562 0.000 0.896 149 L HN 0.370 nan 8.230 nan 0.000 0.433 150 A N -0.026 122.598 122.820 -0.326 0.000 2.019 150 A HA -0.188 4.138 4.320 0.009 0.000 0.219 150 A C 2.287 179.759 177.584 -0.187 0.000 1.164 150 A CA 1.409 53.390 52.037 -0.093 0.000 0.644 150 A CB -0.267 18.712 19.000 -0.035 0.000 0.805 150 A HN 0.351 nan 8.150 nan 0.000 0.449 151 K N -0.459 119.757 120.400 -0.306 0.000 2.228 151 K HA -0.023 4.303 4.320 0.009 0.000 0.202 151 K C 1.434 177.852 176.600 -0.302 0.000 1.051 151 K CA 1.464 57.586 56.287 -0.275 0.000 0.960 151 K CB -0.024 32.303 32.500 -0.289 0.000 0.743 151 K HN 0.538 nan 8.250 nan 0.000 0.458 152 V N -2.427 117.227 119.914 -0.433 0.000 3.528 152 V HA 0.219 4.344 4.120 0.009 0.000 0.294 152 V C 0.014 175.965 176.094 -0.239 0.000 1.404 152 V CA -0.488 61.590 62.300 -0.370 0.000 1.065 152 V CB 0.020 31.511 31.823 -0.553 0.000 0.904 152 V HN 0.131 nan 8.190 nan 0.000 0.435 153 N N 0.981 119.566 118.700 -0.192 0.000 2.558 153 N HA 0.251 4.997 4.740 0.009 0.000 0.285 153 N C 0.389 175.896 175.510 -0.006 0.000 1.112 153 N CA -0.121 52.885 53.050 -0.073 0.000 0.857 153 N CB 2.252 40.709 38.487 -0.049 0.000 1.376 153 N HN 0.304 nan 8.380 nan 0.000 0.526 154 E N 1.553 121.744 120.200 -0.016 0.000 2.110 154 E HA -0.202 4.154 4.350 0.009 0.000 0.193 154 E C 0.937 177.541 176.600 0.007 0.000 0.988 154 E CA 1.009 57.401 56.400 -0.013 0.000 0.804 154 E CB 0.376 30.061 29.700 -0.025 0.000 0.745 154 E HN 0.700 nan 8.360 nan 0.000 0.458 155 E N 0.557 120.773 120.200 0.027 0.000 2.077 155 E HA -0.197 4.159 4.350 0.009 0.000 0.193 155 E C 1.789 178.402 176.600 0.023 0.000 0.989 155 E CA 0.862 57.274 56.400 0.019 0.000 0.800 155 E CB -0.117 29.603 29.700 0.034 0.000 0.746 155 E HN 0.378 nan 8.360 nan 0.000 0.452 156 W N 2.225 123.478 121.300 -0.078 0.000 2.354 156 W HA -0.228 4.437 4.660 0.007 0.000 0.315 156 W C 2.133 178.579 176.519 -0.122 0.000 1.206 156 W CA 1.892 59.180 57.345 -0.095 0.000 1.290 156 W CB -0.443 28.943 29.460 -0.124 0.000 1.152 156 W HN 0.037 nan 8.180 nan 0.000 0.489 157 K N 0.357 120.830 120.400 0.121 0.000 2.034 157 K HA -0.266 4.060 4.320 0.009 0.000 0.214 157 K C 1.558 178.099 176.600 -0.097 0.000 1.051 157 K CA 2.193 58.488 56.287 0.013 0.000 0.931 157 K CB -0.574 31.921 32.500 -0.009 0.000 0.715 157 K HN 0.046 nan 8.250 nan 0.000 0.446 158 N N 0.453 119.099 118.700 -0.090 0.000 2.457 158 N HA -0.049 4.697 4.740 0.009 0.000 0.180 158 N C 0.995 176.417 175.510 -0.147 0.000 1.050 158 N CA 0.710 53.699 53.050 -0.103 0.000 0.906 158 N CB 0.030 38.474 38.487 -0.071 0.000 0.968 158 N HN 0.352 nan 8.380 nan 0.000 0.445 159 N N -0.663 117.908 118.700 -0.215 0.000 2.460 159 N HA 0.090 4.835 4.740 0.009 0.000 0.193 159 N C 1.280 176.570 175.510 -0.366 0.000 1.080 159 N CA 0.364 53.267 53.050 -0.245 0.000 0.869 159 N CB 1.051 39.409 38.487 -0.215 0.000 1.201 159 N HN -0.023 nan 8.380 nan 0.000 0.457 160 V N 0.014 119.571 119.914 -0.595 0.000 2.806 160 V HA 0.324 4.450 4.120 0.009 0.000 0.239 160 V C 1.264 177.009 176.094 -0.582 0.000 1.113 160 V CA 0.771 62.595 62.300 -0.792 0.000 1.137 160 V CB -0.070 30.766 31.823 -1.645 0.000 0.865 160 V HN 0.420 nan 8.190 nan 0.000 0.482 161 G N 0.763 109.265 108.800 -0.497 0.000 2.593 161 G HA2 -0.186 3.779 3.960 0.009 0.000 0.237 161 G HA3 -0.186 3.779 3.960 0.009 0.000 0.237 161 G C -0.169 174.684 174.900 -0.078 0.000 1.312 161 G CA -0.091 44.885 45.100 -0.207 0.000 0.896 161 G HN 0.430 nan 8.290 nan 0.000 0.574 162 T N 0.262 114.765 114.554 -0.085 0.000 2.887 162 T HA 0.859 5.214 4.350 0.009 0.000 0.288 162 T C 0.466 175.125 174.700 -0.067 0.000 1.021 162 T CA 0.694 62.730 62.100 -0.106 0.000 1.000 162 T CB 1.708 70.448 68.868 -0.212 0.000 1.034 162 T HN 2.238 nan 8.240 nan 0.000 0.467 163 G N 0.128 108.917 108.800 -0.018 0.000 2.356 163 G HA2 0.398 4.363 3.960 0.009 0.000 0.294 163 G HA3 0.398 4.363 3.960 0.009 0.000 0.294 163 G C 0.310 175.391 174.900 0.302 0.000 1.423 163 G CA -0.584 44.620 45.100 0.174 0.000 0.806 163 G HN 0.468 nan 8.290 nan 0.000 0.527 164 S N -0.850 115.059 115.700 0.347 0.000 2.489 164 S HA 0.226 4.702 4.470 0.009 0.000 0.228 164 S C 0.764 175.516 174.600 0.252 0.000 0.995 164 S CA 1.167 59.547 58.200 0.301 0.000 0.934 164 S CB 0.092 63.407 63.200 0.193 0.000 0.771 164 S HN 0.703 nan 8.310 nan 0.000 0.522 165 T N 1.583 116.244 114.554 0.177 0.000 2.921 165 T HA 0.613 4.969 4.350 0.009 0.000 0.297 165 T C -0.648 174.044 174.700 -0.012 0.000 1.013 165 T CA -0.641 61.550 62.100 0.152 0.000 0.990 165 T CB 1.977 70.920 68.868 0.126 0.000 1.023 165 T HN 0.082 nan 8.240 nan 0.000 0.447 166 V N 0.119 119.908 119.914 -0.208 0.000 3.167 166 V HA 0.714 4.839 4.120 0.009 0.000 0.310 166 V C -0.721 175.079 176.094 -0.489 0.000 1.207 166 V CA -1.390 60.654 62.300 -0.427 0.000 1.059 166 V CB 2.163 33.594 31.823 -0.653 0.000 1.079 166 V HN 0.768 nan 8.190 nan 0.000 0.446 167 K N 1.381 121.550 120.400 -0.386 0.000 2.231 167 K HA 0.281 4.607 4.320 0.009 0.000 0.275 167 K C -1.215 175.239 176.600 -0.243 0.000 1.105 167 K CA -0.435 55.716 56.287 -0.226 0.000 0.931 167 K CB 0.152 32.558 32.500 -0.156 0.000 1.296 167 K HN 0.720 nan 8.250 nan 0.000 0.446 168 W N 5.712 127.043 121.300 0.051 0.000 2.308 168 W HA 0.107 4.772 4.660 0.008 0.000 0.324 168 W C -1.247 175.308 176.519 0.060 0.000 1.387 168 W CA -1.759 55.658 57.345 0.119 0.000 1.250 168 W CB 0.320 29.901 29.460 0.201 0.000 1.257 168 W HN 0.606 nan 8.180 nan 0.000 0.554 169 P HA -0.116 nan 4.420 nan 0.000 0.218 169 P C -0.348 177.057 177.300 0.176 0.000 1.148 169 P CA 1.560 64.744 63.100 0.141 0.000 0.822 169 P CB 0.120 31.885 31.700 0.108 0.000 0.784 170 I N -6.677 114.043 120.570 0.250 0.000 3.149 170 I HA 0.780 4.956 4.170 0.009 0.000 0.310 170 I C -0.549 175.647 176.117 0.131 0.000 1.343 170 I CA -1.108 60.281 61.300 0.149 0.000 0.955 170 I CB 1.261 39.300 38.000 0.065 0.000 1.309 170 I HN -0.003 nan 8.210 nan 0.000 0.478 171 G N 1.733 110.548 108.800 0.025 0.000 2.841 171 G HA2 0.204 4.170 3.960 0.009 0.000 0.684 171 G HA3 0.204 4.170 3.960 0.009 0.000 0.684 171 G C -1.263 173.571 174.900 -0.110 0.000 1.273 171 G CA -1.093 43.964 45.100 -0.072 0.000 0.811 171 G HN 0.811 nan 8.290 nan 0.000 0.631 172 L N 1.083 122.221 121.223 -0.142 0.000 2.436 172 L HA 0.597 4.942 4.340 0.009 0.000 0.265 172 L C 1.440 178.066 176.870 -0.407 0.000 1.168 172 L CA -0.059 54.671 54.840 -0.184 0.000 0.815 172 L CB 0.922 42.935 42.059 -0.076 0.000 1.109 172 L HN 0.828 nan 8.230 nan 0.000 0.462 173 G N 0.723 109.295 108.800 -0.380 0.000 2.325 173 G HA2 0.524 4.490 3.960 0.009 0.000 0.298 173 G HA3 0.524 4.490 3.960 0.009 0.000 0.298 173 G C -0.177 174.329 174.900 -0.657 0.000 1.134 173 G CA -0.274 44.564 45.100 -0.438 0.000 0.876 173 G HN 0.758 nan 8.290 nan 0.000 0.452 174 G N 1.107 109.490 108.800 -0.695 0.000 2.416 174 G HA2 0.523 4.488 3.960 0.009 0.000 0.329 174 G HA3 0.523 4.488 3.960 0.009 0.000 0.329 174 G C -0.471 174.275 174.900 -0.256 0.000 1.173 174 G CA -0.769 43.981 45.100 -0.583 0.000 0.929 174 G HN 0.618 nan 8.290 nan 0.000 0.475 175 K N 1.736 122.073 120.400 -0.105 0.000 2.262 175 K HA 0.530 4.856 4.320 0.009 0.000 0.282 175 K C 0.658 177.223 176.600 -0.057 0.000 1.066 175 K CA 0.558 56.813 56.287 -0.053 0.000 0.901 175 K CB 0.291 32.792 32.500 0.001 0.000 1.089 175 K HN 1.252 nan 8.250 nan 0.000 0.476 176 G N 3.275 112.034 108.800 -0.069 0.000 2.787 176 G HA2 -0.251 3.714 3.960 0.009 0.000 0.685 176 G HA3 -0.251 3.714 3.960 0.009 0.000 0.685 176 G C 0.307 175.079 174.900 -0.213 0.000 1.437 176 G CA -0.394 44.648 45.100 -0.096 0.000 0.872 176 G HN 0.766 nan 8.290 nan 0.000 0.566 177 N N 0.805 119.290 118.700 -0.357 0.000 2.149 177 N HA -0.151 4.595 4.740 0.009 0.000 0.188 177 N C 2.072 177.225 175.510 -0.595 0.000 1.019 177 N CA 2.043 54.692 53.050 -0.669 0.000 0.857 177 N CB -0.235 37.450 38.487 -1.336 0.000 0.997 177 N HN 0.792 nan 8.380 nan 0.000 0.426 178 D N -0.017 120.149 120.400 -0.390 0.000 2.104 178 D HA -0.135 4.511 4.640 0.009 0.000 0.194 178 D C 1.957 178.251 176.300 -0.009 0.000 0.994 178 D CA 1.366 55.352 54.000 -0.024 0.000 0.830 178 D CB -1.106 39.757 40.800 0.105 0.000 0.959 178 D HN 0.213 nan 8.370 nan 0.000 0.452 179 G N 0.967 109.748 108.800 -0.031 0.000 2.418 179 G HA2 -0.174 3.792 3.960 0.009 0.000 0.217 179 G HA3 -0.174 3.792 3.960 0.009 0.000 0.217 179 G C 1.935 176.874 174.900 0.064 0.000 1.158 179 G CA 0.678 45.810 45.100 0.053 0.000 0.771 179 G HN 0.312 nan 8.290 nan 0.000 0.545 180 I N 1.227 121.724 120.570 -0.121 0.000 2.252 180 I HA -0.161 4.014 4.170 0.009 0.000 0.245 180 I C 3.307 179.408 176.117 -0.028 0.000 1.102 180 I CA 0.926 62.127 61.300 -0.165 0.000 1.385 180 I CB -0.271 37.508 38.000 -0.369 0.000 1.064 180 I HN 0.257 nan 8.210 nan 0.000 0.414 181 A N 0.880 123.681 122.820 -0.032 0.000 1.908 181 A HA -0.202 4.123 4.320 0.009 0.000 0.218 181 A C 2.543 180.163 177.584 0.060 0.000 1.181 181 A CA 1.976 54.030 52.037 0.028 0.000 0.627 181 A CB -0.796 18.247 19.000 0.072 0.000 0.818 181 A HN 0.447 nan 8.150 nan 0.000 0.445 182 A N -1.372 121.495 122.820 0.080 0.000 1.902 182 A HA -0.004 4.321 4.320 0.009 0.000 0.217 182 A C 1.967 179.580 177.584 0.048 0.000 1.181 182 A CA 1.499 53.568 52.037 0.054 0.000 0.623 182 A CB -0.723 18.305 19.000 0.046 0.000 0.818 182 A HN 0.450 nan 8.150 nan 0.000 0.443 183 F N 0.034 119.955 119.950 -0.048 0.000 2.095 183 F HA -0.181 4.351 4.527 0.008 0.000 0.298 183 F C 2.505 178.285 175.800 -0.033 0.000 1.104 183 F CA 1.849 59.821 58.000 -0.046 0.000 1.232 183 F CB -0.476 38.482 39.000 -0.071 0.000 0.987 183 F HN 0.037 nan 8.300 nan 0.000 0.475 184 V N -0.367 119.637 119.914 0.150 0.000 2.343 184 V HA -0.345 3.780 4.120 0.009 0.000 0.247 184 V C 2.296 178.415 176.094 0.043 0.000 1.051 184 V CA 2.178 64.530 62.300 0.087 0.000 1.036 184 V CB -0.805 31.055 31.823 0.062 0.000 0.654 184 V HN 0.382 nan 8.190 nan 0.000 0.451 185 Q N 0.613 120.427 119.800 0.023 0.000 2.124 185 Q HA -0.237 4.108 4.340 0.009 0.000 0.202 185 Q C 2.328 178.315 176.000 -0.021 0.000 0.977 185 Q CA 1.928 57.729 55.803 -0.004 0.000 0.850 185 Q CB -0.047 28.686 28.738 -0.008 0.000 0.901 185 Q HN 0.793 nan 8.270 nan 0.000 0.429 186 R N -0.717 119.758 120.500 -0.041 0.000 2.300 186 R HA 0.148 4.493 4.340 0.009 0.000 0.199 186 R C -0.101 176.171 176.300 -0.047 0.000 0.920 186 R CA 0.090 56.149 56.100 -0.067 0.000 1.046 186 R CB 0.177 30.398 30.300 -0.132 0.000 0.984 186 R HN 0.109 nan 8.270 nan 0.000 0.493 187 L N 2.630 123.847 121.223 -0.009 0.000 2.324 187 L HA 0.503 4.849 4.340 0.009 0.000 0.274 187 L C -2.451 174.445 176.870 0.043 0.000 1.012 187 L CA -2.628 52.224 54.840 0.020 0.000 0.859 187 L CB 1.872 43.966 42.059 0.059 0.000 1.224 187 L HN -0.160 nan 8.230 nan 0.000 0.429 188 P HA -0.019 nan 4.420 nan 0.000 0.261 188 P C 0.949 178.307 177.300 0.097 0.000 1.173 188 P CA 0.930 64.054 63.100 0.041 0.000 0.760 188 P CB 0.675 32.392 31.700 0.029 0.000 0.783 189 G N 1.795 110.670 108.800 0.124 0.000 2.179 189 G HA2 -0.200 3.766 3.960 0.009 0.000 0.260 189 G HA3 -0.200 3.766 3.960 0.009 0.000 0.260 189 G C 0.500 175.671 174.900 0.452 0.000 0.977 189 G CA -0.013 45.281 45.100 0.324 0.000 0.641 189 G HN 0.848 nan 8.290 nan 0.000 0.533 190 A N -0.359 122.608 122.820 0.245 0.000 2.406 190 A HA 0.692 5.018 4.320 0.009 0.000 0.243 190 A C 0.308 178.086 177.584 0.323 0.000 1.082 190 A CA 0.785 52.962 52.037 0.233 0.000 0.786 190 A CB 0.557 19.645 19.000 0.147 0.000 1.029 190 A HN 1.542 nan 8.150 nan 0.000 0.495 191 I N 0.155 120.892 120.570 0.279 0.000 2.619 191 I HA 0.710 4.885 4.170 0.009 0.000 0.292 191 I C -0.072 176.157 176.117 0.186 0.000 1.100 191 I CA -0.268 61.217 61.300 0.308 0.000 1.043 191 I CB 2.089 40.355 38.000 0.444 0.000 1.239 191 I HN 0.797 nan 8.210 nan 0.000 0.420 192 G N 5.668 114.562 108.800 0.156 0.000 2.746 192 G HA2 0.452 4.417 3.960 0.009 0.000 0.297 192 G HA3 0.452 4.417 3.960 0.009 0.000 0.297 192 G C -1.918 172.952 174.900 -0.050 0.000 1.426 192 G CA -0.576 44.528 45.100 0.006 0.000 0.989 192 G HN 0.660 nan 8.290 nan 0.000 0.520 193 Y N 0.610 120.774 120.300 -0.227 0.000 2.313 193 Y HA 0.736 5.291 4.550 0.008 0.000 0.332 193 Y C 0.050 175.817 175.900 -0.222 0.000 1.071 193 Y CA -1.500 56.386 58.100 -0.356 0.000 1.169 193 Y CB 1.481 39.299 38.460 -1.069 0.000 1.192 193 Y HN 0.625 nan 8.280 nan 0.000 0.487 194 V N 0.305 120.205 119.914 -0.024 0.000 3.049 194 V HA 0.472 4.597 4.120 0.009 0.000 0.309 194 V C -0.508 175.594 176.094 0.014 0.000 1.148 194 V CA -1.250 61.013 62.300 -0.062 0.000 0.990 194 V CB 1.926 33.699 31.823 -0.082 0.000 1.039 194 V HN 0.860 nan 8.190 nan 0.000 0.430 195 E N 1.189 121.378 120.200 -0.018 0.000 2.392 195 E HA 0.052 4.408 4.350 0.009 0.000 0.264 195 E C 0.429 176.981 176.600 -0.080 0.000 1.024 195 E CA 0.148 56.455 56.400 -0.155 0.000 0.903 195 E CB 0.816 30.282 29.700 -0.389 0.000 0.963 195 E HN 0.898 nan 8.360 nan 0.000 0.432 196 Y N 4.192 124.282 120.300 -0.351 0.000 2.096 196 Y HA -0.375 4.180 4.550 0.009 0.000 0.278 196 Y C 2.335 178.089 175.900 -0.243 0.000 1.192 196 Y CA 2.193 60.108 58.100 -0.308 0.000 1.143 196 Y CB -0.521 37.742 38.460 -0.329 0.000 0.963 196 Y HN 0.655 nan 8.280 nan 0.000 0.505 197 C N -0.402 118.707 119.300 -0.318 0.000 2.391 197 C HA -0.285 4.181 4.460 0.009 0.000 0.276 197 C C 2.507 177.267 174.990 -0.384 0.000 1.217 197 C CA 1.691 60.472 59.018 -0.395 0.000 1.766 197 C CB -1.701 25.786 27.740 -0.422 0.000 2.046 197 C HN 0.703 nan 8.230 nan 0.000 0.475 198 Y N 0.860 121.029 120.300 -0.218 0.000 2.293 198 Y HA -0.064 4.492 4.550 0.009 0.000 0.291 198 Y C 2.511 178.316 175.900 -0.159 0.000 1.137 198 Y CA 1.273 59.283 58.100 -0.150 0.000 1.202 198 Y CB -0.692 37.702 38.460 -0.111 0.000 0.990 198 Y HN 0.313 nan 8.280 nan 0.000 0.537 199 A N 0.259 123.032 122.820 -0.078 0.000 1.855 199 A HA -0.204 4.121 4.320 0.009 0.000 0.215 199 A C 2.199 179.689 177.584 -0.157 0.000 1.191 199 A CA 1.831 53.813 52.037 -0.091 0.000 0.613 199 A CB -0.607 18.353 19.000 -0.067 0.000 0.829 199 A HN 0.379 nan 8.150 nan 0.000 0.442 200 K N -0.959 119.227 120.400 -0.357 0.000 2.057 200 K HA -0.208 4.118 4.320 0.009 0.000 0.207 200 K C 2.605 179.099 176.600 -0.177 0.000 1.049 200 K CA 1.893 58.003 56.287 -0.295 0.000 0.931 200 K CB -0.382 31.828 32.500 -0.482 0.000 0.714 200 K HN 0.509 nan 8.250 nan 0.000 0.440 201 Q N 1.112 120.801 119.800 -0.186 0.000 2.096 201 Q HA -0.168 4.177 4.340 0.009 0.000 0.204 201 Q C 1.525 177.477 176.000 -0.081 0.000 0.982 201 Q CA 1.993 57.715 55.803 -0.134 0.000 0.850 201 Q CB -0.884 27.752 28.738 -0.171 0.000 0.901 201 Q HN 0.479 nan 8.270 nan 0.000 0.422 202 N N 0.210 118.874 118.700 -0.062 0.000 2.383 202 N HA 0.012 4.758 4.740 0.009 0.000 0.192 202 N C -0.040 175.448 175.510 -0.037 0.000 1.141 202 N CA 0.532 53.563 53.050 -0.032 0.000 0.851 202 N CB 0.156 38.641 38.487 -0.003 0.000 0.976 202 N HN 0.717 nan 8.380 nan 0.000 0.465 203 N N 0.512 119.182 118.700 -0.050 0.000 2.727 203 N HA -0.176 4.570 4.740 0.009 0.000 0.249 203 N C -1.208 174.273 175.510 -0.048 0.000 1.048 203 N CA 0.312 53.332 53.050 -0.049 0.000 0.714 203 N CB -1.166 37.294 38.487 -0.044 0.000 0.959 203 N HN 0.267 nan 8.380 nan 0.000 0.544 204 L N 0.147 121.349 121.223 -0.036 0.000 2.307 204 L HA 0.648 4.994 4.340 0.009 0.000 0.282 204 L C 1.050 177.894 176.870 -0.043 0.000 1.051 204 L CA -0.724 54.099 54.840 -0.029 0.000 0.804 204 L CB 1.293 43.353 42.059 0.002 0.000 1.197 204 L HN 0.230 nan 8.230 nan 0.000 0.431 205 A N 2.958 125.719 122.820 -0.098 0.000 2.462 205 A HA 0.378 4.703 4.320 0.009 0.000 0.243 205 A C -0.816 176.719 177.584 -0.081 0.000 1.076 205 A CA 0.119 52.038 52.037 -0.197 0.000 0.773 205 A CB -0.072 18.814 19.000 -0.190 0.000 1.010 205 A HN 0.599 nan 8.150 nan 0.000 0.493 206 Y N -0.315 119.986 120.300 0.002 0.000 2.602 206 Y HA 0.755 5.310 4.550 0.009 0.000 0.342 206 Y C 0.348 176.304 175.900 0.093 0.000 1.029 206 Y CA -0.828 57.307 58.100 0.058 0.000 1.080 206 Y CB 0.464 38.966 38.460 0.069 0.000 1.284 206 Y HN 0.731 nan 8.280 nan 0.000 0.485 207 T N -0.878 113.916 114.554 0.399 0.000 2.902 207 T HA 0.495 4.851 4.350 0.009 0.000 0.280 207 T C -0.410 174.575 174.700 0.474 0.000 0.992 207 T CA -0.977 61.321 62.100 0.331 0.000 1.015 207 T CB 1.013 70.056 68.868 0.292 0.000 1.044 207 T HN 0.709 nan 8.240 nan 0.000 0.520 208 K N 0.691 121.305 120.400 0.357 0.000 2.102 208 K HA 0.629 4.954 4.320 0.009 0.000 0.244 208 K C -0.478 176.315 176.600 0.321 0.000 1.021 208 K CA -0.715 55.812 56.287 0.401 0.000 0.913 208 K CB 0.641 33.297 32.500 0.260 0.000 1.062 208 K HN 0.480 nan 8.250 nan 0.000 0.485 209 L N 1.346 122.698 121.223 0.214 0.000 2.350 209 L HA 0.442 4.787 4.340 0.009 0.000 0.260 209 L C -0.699 176.139 176.870 -0.054 0.000 1.015 209 L CA -1.290 53.528 54.840 -0.037 0.000 0.821 209 L CB 1.679 43.472 42.059 -0.443 0.000 1.370 209 L HN 0.408 nan 8.230 nan 0.000 0.416 210 I N 1.193 121.737 120.570 -0.043 0.000 2.371 210 I HA 0.126 4.302 4.170 0.009 0.000 0.290 210 I C 0.824 176.902 176.117 -0.066 0.000 1.028 210 I CA 0.157 61.444 61.300 -0.023 0.000 1.345 210 I CB 1.312 39.318 38.000 0.009 0.000 1.407 210 I HN 0.692 nan 8.210 nan 0.000 0.501 211 S N 5.290 120.960 115.700 -0.050 0.000 2.606 211 S HA 0.285 4.761 4.470 0.009 0.000 0.257 211 S C 1.385 175.972 174.600 -0.022 0.000 1.327 211 S CA 0.039 58.206 58.200 -0.055 0.000 0.984 211 S CB 0.931 64.121 63.200 -0.017 0.000 0.941 211 S HN 0.708 nan 8.310 nan 0.000 0.576 212 A N 0.503 123.315 122.820 -0.014 0.000 1.978 212 A HA -0.080 4.246 4.320 0.009 0.000 0.220 212 A C 1.569 179.149 177.584 -0.007 0.000 1.170 212 A CA 1.758 53.793 52.037 -0.004 0.000 0.636 212 A CB -1.017 17.982 19.000 -0.002 0.000 0.810 212 A HN 0.839 nan 8.150 nan 0.000 0.448 213 D N -1.504 118.894 120.400 -0.003 0.000 2.349 213 D HA 0.280 4.926 4.640 0.009 0.000 0.224 213 D C 1.271 177.571 176.300 0.001 0.000 1.029 213 D CA 1.135 55.135 54.000 -0.000 0.000 0.879 213 D CB 0.073 40.875 40.800 0.004 0.000 0.906 213 D HN 0.616 nan 8.370 nan 0.000 0.528 214 G N 0.632 109.433 108.800 0.001 0.000 2.134 214 G HA2 -0.253 3.712 3.960 0.009 0.000 0.209 214 G HA3 -0.253 3.712 3.960 0.009 0.000 0.209 214 G C 0.166 175.073 174.900 0.011 0.000 0.993 214 G CA -0.333 44.770 45.100 0.004 0.000 0.669 214 G HN 0.303 nan 8.290 nan 0.000 0.519 215 K N 1.019 121.427 120.400 0.014 0.000 2.259 215 K HA 0.553 4.879 4.320 0.009 0.000 0.252 215 K C -2.621 173.998 176.600 0.032 0.000 0.936 215 K CA -2.219 54.082 56.287 0.023 0.000 0.810 215 K CB 2.838 35.353 32.500 0.025 0.000 1.143 215 K HN 0.001 nan 8.250 nan 0.000 0.427 216 P HA 0.014 nan 4.420 nan 0.000 0.271 216 P C -0.678 176.676 177.300 0.091 0.000 1.220 216 P CA -0.300 62.841 63.100 0.068 0.000 0.768 216 P CB 0.774 32.517 31.700 0.072 0.000 0.848 217 V N 0.283 120.279 119.914 0.138 0.000 2.876 217 V HA 0.638 4.763 4.120 0.009 0.000 0.312 217 V C -0.211 176.094 176.094 0.352 0.000 1.085 217 V CA -0.830 61.592 62.300 0.203 0.000 0.945 217 V CB 1.926 33.876 31.823 0.212 0.000 1.017 217 V HN 0.400 nan 8.190 nan 0.000 0.428 218 S N 4.215 120.060 115.700 0.241 0.000 2.578 218 S HA 0.648 5.124 4.470 0.009 0.000 0.283 218 S C -2.668 171.868 174.600 -0.107 0.000 1.195 218 S CA -1.044 57.255 58.200 0.166 0.000 1.050 218 S CB 1.564 64.801 63.200 0.062 0.000 1.012 218 S HN 0.879 nan 8.310 nan 0.000 0.511 219 P HA 0.239 nan 4.420 nan 0.000 0.287 219 P C -0.647 175.918 177.300 -1.225 0.000 1.307 219 P CA -0.176 62.141 63.100 -1.305 0.000 0.777 219 P CB 0.401 31.113 31.700 -1.648 0.000 0.883 220 T N -1.045 112.638 114.554 -1.452 0.000 2.864 220 T HA 0.208 4.563 4.350 0.009 0.000 0.299 220 T C 0.956 174.639 174.700 -1.694 0.000 1.166 220 T CA -0.670 60.658 62.100 -1.286 0.000 1.007 220 T CB 1.801 70.283 68.868 -0.643 0.000 1.219 220 T HN 0.265 nan 8.240 nan 0.000 0.506 221 E N 0.790 120.363 120.200 -1.044 0.000 2.070 221 E HA -0.245 4.111 4.350 0.009 0.000 0.197 221 E C 1.338 177.680 176.600 -0.429 0.000 1.004 221 E CA 2.109 58.139 56.400 -0.615 0.000 0.805 221 E CB -0.170 29.371 29.700 -0.266 0.000 0.744 221 E HN 0.778 nan 8.360 nan 0.000 0.451 222 E N 0.444 120.431 120.200 -0.355 0.000 2.153 222 E HA -0.115 4.241 4.350 0.009 0.000 0.194 222 E C 1.797 178.293 176.600 -0.174 0.000 0.988 222 E CA 1.178 57.462 56.400 -0.193 0.000 0.811 222 E CB -0.120 29.490 29.700 -0.150 0.000 0.746 222 E HN 0.268 nan 8.360 nan 0.000 0.466 223 N N -0.407 118.101 118.700 -0.321 0.000 2.409 223 N HA -0.043 4.702 4.740 0.009 0.000 0.179 223 N C 1.047 176.585 175.510 0.047 0.000 1.032 223 N CA 0.575 53.541 53.050 -0.141 0.000 0.898 223 N CB -0.041 38.360 38.487 -0.143 0.000 0.971 223 N HN 0.132 nan 8.380 nan 0.000 0.441 224 F N 1.287 121.222 119.950 -0.025 0.000 2.163 224 F HA 0.131 4.663 4.527 0.009 0.000 0.297 224 F C 2.394 178.245 175.800 0.085 0.000 1.094 224 F CA 0.137 58.164 58.000 0.046 0.000 1.290 224 F CB -1.274 37.700 39.000 -0.043 0.000 1.017 224 F HN -0.027 nan 8.300 nan 0.000 0.483 225 A N 0.647 123.588 122.820 0.203 0.000 1.908 225 A HA -0.208 4.118 4.320 0.009 0.000 0.218 225 A C 2.172 179.847 177.584 0.152 0.000 1.181 225 A CA 1.895 54.032 52.037 0.167 0.000 0.627 225 A CB -0.904 18.152 19.000 0.094 0.000 0.818 225 A HN 0.333 nan 8.150 nan 0.000 0.445 226 N N 0.547 119.314 118.700 0.110 0.000 2.149 226 N HA -0.136 4.610 4.740 0.009 0.000 0.188 226 N C 1.748 177.329 175.510 0.118 0.000 1.019 226 N CA 1.539 54.647 53.050 0.097 0.000 0.857 226 N CB -0.574 37.954 38.487 0.068 0.000 0.997 226 N HN 0.491 nan 8.380 nan 0.000 0.426 227 A N 0.244 123.161 122.820 0.162 0.000 2.121 227 A HA 0.138 4.464 4.320 0.009 0.000 0.218 227 A C 2.004 179.661 177.584 0.120 0.000 1.154 227 A CA 1.527 53.651 52.037 0.144 0.000 0.679 227 A CB -0.287 18.832 19.000 0.198 0.000 0.795 227 A HN 0.303 nan 8.150 nan 0.000 0.458 228 A N -0.990 121.924 122.820 0.157 0.000 2.308 228 A HA 0.238 4.564 4.320 0.009 0.000 0.217 228 A C 1.710 179.380 177.584 0.143 0.000 1.216 228 A CA 0.483 52.614 52.037 0.156 0.000 0.864 228 A CB -0.152 19.043 19.000 0.324 0.000 0.902 228 A HN 0.444 nan 8.150 nan 0.000 0.499 229 K N -0.242 120.231 120.400 0.121 0.000 2.209 229 K HA -0.095 4.230 4.320 0.009 0.000 0.204 229 K C 1.640 178.279 176.600 0.065 0.000 1.048 229 K CA 1.107 57.460 56.287 0.109 0.000 0.940 229 K CB -0.116 32.434 32.500 0.083 0.000 0.729 229 K HN 0.447 nan 8.250 nan 0.000 0.451 230 G N 0.327 109.140 108.800 0.022 0.000 2.985 230 G HA2 0.140 4.105 3.960 0.009 0.000 0.209 230 G HA3 0.140 4.105 3.960 0.009 0.000 0.209 230 G C 0.100 174.951 174.900 -0.082 0.000 1.165 230 G CA -0.082 45.009 45.100 -0.015 0.000 0.776 230 G HN 0.239 nan 8.290 nan 0.000 0.541 231 A N 0.654 123.372 122.820 -0.170 0.000 2.454 231 A HA 0.391 4.716 4.320 0.009 0.000 0.260 231 A C -0.184 177.170 177.584 -0.384 0.000 1.106 231 A CA -0.264 51.520 52.037 -0.421 0.000 0.780 231 A CB 0.396 18.845 19.000 -0.917 0.000 1.044 231 A HN 0.077 nan 8.150 nan 0.000 0.498 232 D N 2.971 123.209 120.400 -0.269 0.000 2.563 232 D HA 0.157 4.802 4.640 0.009 0.000 0.222 232 D C 0.590 176.857 176.300 -0.054 0.000 1.145 232 D CA -0.424 53.514 54.000 -0.104 0.000 1.001 232 D CB -0.242 40.524 40.800 -0.056 0.000 1.049 232 D HN 0.628 nan 8.370 nan 0.000 0.515 233 W N 1.305 122.642 121.300 0.061 0.000 2.331 233 W HA -0.263 4.403 4.660 0.009 0.000 0.291 233 W C 2.637 179.181 176.519 0.042 0.000 1.214 233 W CA 1.050 58.451 57.345 0.093 0.000 1.228 233 W CB -0.552 28.984 29.460 0.127 0.000 1.135 233 W HN 0.375 nan 8.180 nan 0.000 0.537 234 S N 0.454 116.287 115.700 0.222 0.000 2.419 234 S HA -0.214 4.261 4.470 0.009 0.000 0.235 234 S C 1.554 176.167 174.600 0.022 0.000 1.019 234 S CA 1.480 59.740 58.200 0.099 0.000 0.982 234 S CB -0.384 62.858 63.200 0.071 0.000 0.789 234 S HN 0.394 nan 8.310 nan 0.000 0.490 235 K N 0.155 120.563 120.400 0.013 0.000 2.137 235 K HA 0.159 4.484 4.320 0.009 0.000 0.202 235 K C 0.685 177.246 176.600 -0.065 0.000 1.052 235 K CA 1.068 57.337 56.287 -0.029 0.000 0.961 235 K CB 0.092 32.575 32.500 -0.030 0.000 0.741 235 K HN 0.420 nan 8.250 nan 0.000 0.452 236 T N -1.797 112.729 114.554 -0.048 0.000 2.907 236 T HA 0.217 4.572 4.350 0.009 0.000 0.344 236 T C -0.950 173.812 174.700 0.104 0.000 1.675 236 T CA -0.751 61.298 62.100 -0.085 0.000 1.076 236 T CB 0.378 69.216 68.868 -0.048 0.000 1.483 236 T HN -0.083 nan 8.240 nan 0.000 0.487 237 F N 1.898 121.973 119.950 0.208 0.000 2.710 237 F HA 0.403 4.935 4.527 0.009 0.000 0.298 237 F C 2.035 178.078 175.800 0.405 0.000 1.137 237 F CA 0.236 58.484 58.000 0.412 0.000 1.444 237 F CB -0.310 38.914 39.000 0.373 0.000 1.111 237 F HN 0.667 nan 8.300 nan 0.000 0.580 238 A N 1.292 124.286 122.820 0.290 0.000 3.037 238 A HA 0.224 4.550 4.320 0.009 0.000 0.272 238 A C 0.295 177.961 177.584 0.136 0.000 1.723 238 A CA -0.289 51.849 52.037 0.168 0.000 1.413 238 A CB -0.757 18.215 19.000 -0.046 0.000 1.112 238 A HN 0.034 nan 8.150 nan 0.000 0.606 239 Q N 1.048 120.940 119.800 0.154 0.000 2.257 239 Q HA 0.185 4.531 4.340 0.009 0.000 0.255 239 Q C -0.920 175.093 176.000 0.021 0.000 0.920 239 Q CA -0.335 55.429 55.803 -0.065 0.000 0.927 239 Q CB 1.923 30.382 28.738 -0.464 0.000 1.229 239 Q HN 0.678 nan 8.270 nan 0.000 0.433 240 D N 2.730 123.128 120.400 -0.003 0.000 2.295 240 D HA 0.151 4.797 4.640 0.009 0.000 0.248 240 D C -0.129 176.172 176.300 0.002 0.000 1.154 240 D CA -0.137 53.883 54.000 0.034 0.000 0.857 240 D CB 0.588 41.401 40.800 0.021 0.000 1.117 240 D HN 0.451 nan 8.370 nan 0.000 0.468 241 L N 3.243 124.490 121.223 0.039 0.000 3.066 241 L HA 0.181 4.527 4.340 0.009 0.000 0.265 241 L C 0.611 177.511 176.870 0.050 0.000 1.232 241 L CA -0.328 54.538 54.840 0.043 0.000 1.031 241 L CB 0.233 42.344 42.059 0.086 0.000 1.379 241 L HN 0.414 nan 8.230 nan 0.000 0.563 242 T N -3.754 110.824 114.554 0.041 0.000 2.875 242 T HA 0.285 4.640 4.350 0.009 0.000 0.284 242 T C 0.653 175.390 174.700 0.062 0.000 0.995 242 T CA -0.476 61.653 62.100 0.048 0.000 1.060 242 T CB 1.474 70.392 68.868 0.085 0.000 0.967 242 T HN 0.164 nan 8.240 nan 0.000 0.476 243 N N 1.792 120.542 118.700 0.084 0.000 2.705 243 N HA -0.160 4.585 4.740 0.009 0.000 0.255 243 N C -0.640 174.883 175.510 0.022 0.000 1.008 243 N CA 0.568 53.670 53.050 0.088 0.000 0.742 243 N CB -0.649 37.907 38.487 0.114 0.000 0.906 243 N HN 0.667 nan 8.380 nan 0.000 0.541 244 Q N 0.419 120.225 119.800 0.010 0.000 2.222 244 Q HA 0.320 4.665 4.340 0.009 0.000 0.252 244 Q C 0.406 176.410 176.000 0.006 0.000 0.926 244 Q CA -0.334 55.472 55.803 0.005 0.000 0.899 244 Q CB 1.039 29.784 28.738 0.011 0.000 1.250 244 Q HN 0.284 nan 8.270 nan 0.000 0.441 245 K N 0.184 120.585 120.400 0.002 0.000 2.219 245 K HA 0.562 4.887 4.320 0.009 0.000 0.258 245 K C 0.252 176.860 176.600 0.013 0.000 1.008 245 K CA 0.169 56.459 56.287 0.004 0.000 0.928 245 K CB 0.459 32.958 32.500 -0.002 0.000 0.983 245 K HN 0.844 nan 8.250 nan 0.000 0.484 246 G N 0.774 109.583 108.800 0.015 0.000 2.362 246 G HA2 -0.088 3.877 3.960 0.009 0.000 0.656 246 G HA3 -0.088 3.877 3.960 0.009 0.000 0.656 246 G C -1.389 173.526 174.900 0.025 0.000 1.376 246 G CA -0.999 44.113 45.100 0.021 0.000 0.971 246 G HN 0.372 nan 8.290 nan 0.000 0.636 247 E N 0.865 121.080 120.200 0.025 0.000 2.392 247 E HA 0.262 4.617 4.350 0.009 0.000 0.264 247 E C 0.436 177.058 176.600 0.036 0.000 1.024 247 E CA 0.261 56.677 56.400 0.026 0.000 0.903 247 E CB 0.481 30.193 29.700 0.021 0.000 0.963 247 E HN 0.554 nan 8.360 nan 0.000 0.432 248 D N 0.419 120.844 120.400 0.041 0.000 2.701 248 D HA -0.208 4.437 4.640 0.009 0.000 0.235 248 D C -0.615 175.736 176.300 0.084 0.000 1.155 248 D CA 1.078 55.112 54.000 0.057 0.000 0.649 248 D CB -0.869 39.950 40.800 0.032 0.000 1.050 248 D HN 0.447 nan 8.370 nan 0.000 0.425 249 A N 0.815 123.686 122.820 0.085 0.000 2.391 249 A HA 0.247 4.572 4.320 0.009 0.000 0.316 249 A C 0.353 178.023 177.584 0.142 0.000 1.381 249 A CA -0.609 51.495 52.037 0.111 0.000 0.998 249 A CB 0.288 19.327 19.000 0.065 0.000 1.147 249 A HN 0.393 nan 8.150 nan 0.000 0.545 250 W N 6.638 127.971 121.300 0.056 0.000 2.347 250 W HA 0.104 4.769 4.660 0.009 0.000 0.333 250 W C -1.952 174.586 176.519 0.031 0.000 1.383 250 W CA -1.408 55.981 57.345 0.074 0.000 1.283 250 W CB 1.067 30.668 29.460 0.236 0.000 1.253 250 W HN 0.586 nan 8.180 nan 0.000 0.563 251 P HA -0.057 nan 4.420 nan 0.000 0.231 251 P C 0.476 177.362 177.300 -0.689 0.000 1.168 251 P CA 1.232 63.963 63.100 -0.615 0.000 0.779 251 P CB 0.429 31.775 31.700 -0.590 0.000 0.844 252 I N 0.223 120.285 120.570 -0.846 0.000 2.779 252 I HA 0.227 4.402 4.170 0.009 0.000 0.294 252 I C -0.134 176.065 176.117 0.137 0.000 1.241 252 I CA -0.208 60.886 61.300 -0.344 0.000 1.069 252 I CB 0.436 38.254 38.000 -0.302 0.000 1.772 252 I HN -0.277 nan 8.210 nan 0.000 0.582 253 T N 1.532 116.174 114.554 0.147 0.000 2.925 253 T HA 0.556 4.912 4.350 0.009 0.000 0.285 253 T C -0.210 174.585 174.700 0.157 0.000 1.021 253 T CA -0.518 61.708 62.100 0.209 0.000 1.042 253 T CB 2.241 71.267 68.868 0.264 0.000 1.037 253 T HN 0.401 nan 8.240 nan 0.000 0.481 254 S N 0.353 116.159 115.700 0.177 0.000 2.547 254 S HA 0.598 5.074 4.470 0.009 0.000 0.270 254 S C -0.337 174.317 174.600 0.089 0.000 1.150 254 S CA -0.646 57.609 58.200 0.091 0.000 0.850 254 S CB 1.962 65.129 63.200 -0.056 0.000 1.118 254 S HN 0.739 nan 8.310 nan 0.000 0.461 255 T N 0.998 115.567 114.554 0.025 0.000 2.891 255 T HA 0.749 5.104 4.350 0.009 0.000 0.294 255 T C -0.319 174.138 174.700 -0.405 0.000 1.065 255 T CA 0.082 62.130 62.100 -0.087 0.000 0.936 255 T CB 1.272 70.138 68.868 -0.002 0.000 1.415 255 T HN 0.795 nan 8.240 nan 0.000 0.572 256 T N 0.187 114.362 114.554 -0.631 0.000 2.885 256 T HA 0.615 4.970 4.350 0.009 0.000 0.322 256 T C -2.070 172.189 174.700 -0.734 0.000 1.387 256 T CA -0.606 61.130 62.100 -0.606 0.000 1.041 256 T CB 0.480 69.189 68.868 -0.266 0.000 1.287 256 T HN 0.389 nan 8.240 nan 0.000 0.491 257 F N 2.829 122.739 119.950 -0.066 0.000 2.577 257 F HA 0.741 5.273 4.527 0.009 0.000 0.318 257 F C -0.023 175.620 175.800 -0.262 0.000 1.065 257 F CA -1.189 56.699 58.000 -0.186 0.000 0.929 257 F CB 1.511 40.415 39.000 -0.160 0.000 1.237 257 F HN 0.301 nan 8.300 nan 0.000 0.468 258 I N 3.295 123.587 120.570 -0.464 0.000 2.441 258 I HA 0.409 4.585 4.170 0.009 0.000 0.295 258 I C -0.673 175.187 176.117 -0.428 0.000 0.994 258 I CA -0.656 60.279 61.300 -0.609 0.000 1.144 258 I CB 1.657 38.771 38.000 -1.477 0.000 1.314 258 I HN 0.422 nan 8.210 nan 0.000 0.445 259 L N 7.086 128.258 121.223 -0.084 0.000 2.305 259 L HA 0.620 4.965 4.340 0.009 0.000 0.284 259 L C -0.168 176.786 176.870 0.141 0.000 1.013 259 L CA -0.490 54.362 54.840 0.020 0.000 0.819 259 L CB 1.647 43.709 42.059 0.005 0.000 1.227 259 L HN 0.505 nan 8.230 nan 0.000 0.417 260 I N -2.332 118.367 120.570 0.216 0.000 3.042 260 I HA 0.508 4.684 4.170 0.009 0.000 0.310 260 I C -0.492 175.715 176.117 0.150 0.000 1.117 260 I CA -0.986 60.464 61.300 0.250 0.000 1.003 260 I CB 2.087 40.309 38.000 0.369 0.000 1.228 260 I HN 0.431 nan 8.210 nan 0.000 0.443 261 H N 2.423 121.612 119.070 0.199 0.000 2.652 261 H HA 0.230 4.792 4.556 0.009 0.000 0.349 261 H C 0.087 175.510 175.328 0.158 0.000 1.099 261 H CA 0.049 56.191 56.048 0.158 0.000 1.417 261 H CB 2.015 31.845 29.762 0.114 0.000 1.457 261 H HN 0.601 nan 8.280 nan 0.000 0.568 262 K N 0.747 121.292 120.400 0.242 0.000 2.116 262 K HA -0.080 4.245 4.320 0.009 0.000 0.203 262 K C 0.352 177.034 176.600 0.136 0.000 1.052 262 K CA 0.744 57.134 56.287 0.172 0.000 0.952 262 K CB 0.292 32.885 32.500 0.155 0.000 0.729 262 K HN 0.435 nan 8.250 nan 0.000 0.446 263 D N 1.703 122.195 120.400 0.153 0.000 2.412 263 D HA 0.025 4.670 4.640 0.009 0.000 0.224 263 D C -0.781 175.574 176.300 0.092 0.000 1.093 263 D CA -0.138 53.923 54.000 0.100 0.000 0.850 263 D CB 0.656 41.505 40.800 0.081 0.000 1.046 263 D HN -0.100 nan 8.370 nan 0.000 0.507 264 Q N 3.630 123.474 119.800 0.074 0.000 2.337 264 Q HA 0.115 4.461 4.340 0.009 0.000 0.255 264 Q C 0.697 176.711 176.000 0.024 0.000 0.997 264 Q CA -0.392 55.448 55.803 0.061 0.000 0.925 264 Q CB 1.673 30.449 28.738 0.064 0.000 1.212 264 Q HN 0.330 nan 8.270 nan 0.000 0.436 265 K N 1.359 121.755 120.400 -0.006 0.000 2.365 265 K HA 0.033 4.359 4.320 0.009 0.000 0.197 265 K C 0.108 176.704 176.600 -0.006 0.000 1.042 265 K CA 0.629 56.907 56.287 -0.016 0.000 0.987 265 K CB 0.491 32.963 32.500 -0.047 0.000 0.779 265 K HN 0.317 nan 8.250 nan 0.000 0.484 266 K N 1.538 121.941 120.400 0.006 0.000 2.562 266 K HA 0.168 4.493 4.320 0.009 0.000 0.206 266 K C -2.057 174.558 176.600 0.025 0.000 1.033 266 K CA -1.375 54.921 56.287 0.014 0.000 1.029 266 K CB 1.576 34.087 32.500 0.018 0.000 1.393 266 K HN -0.193 nan 8.250 nan 0.000 0.539 267 P HA -0.151 nan 4.420 nan 0.000 0.221 267 P C 0.591 177.904 177.300 0.020 0.000 1.150 267 P CA 1.136 64.249 63.100 0.022 0.000 0.800 267 P CB 0.470 32.180 31.700 0.017 0.000 0.787 268 E N -0.276 119.934 120.200 0.018 0.000 2.072 268 E HA -0.162 4.194 4.350 0.009 0.000 0.191 268 E C 2.327 178.942 176.600 0.025 0.000 0.985 268 E CA 0.793 57.203 56.400 0.016 0.000 0.801 268 E CB -0.206 29.500 29.700 0.011 0.000 0.750 268 E HN 0.235 nan 8.360 nan 0.000 0.452 269 Q N -0.240 119.581 119.800 0.035 0.000 2.084 269 Q HA -0.116 4.230 4.340 0.009 0.000 0.202 269 Q C 2.339 178.381 176.000 0.070 0.000 0.978 269 Q CA 1.534 57.370 55.803 0.055 0.000 0.844 269 Q CB -0.622 28.156 28.738 0.067 0.000 0.898 269 Q HN 0.368 nan 8.270 nan 0.000 0.426 270 G N 0.295 109.132 108.800 0.062 0.000 2.421 270 G HA2 -0.251 3.714 3.960 0.009 0.000 0.216 270 G HA3 -0.251 3.714 3.960 0.009 0.000 0.216 270 G C 1.499 176.398 174.900 -0.001 0.000 1.171 270 G CA 1.426 46.558 45.100 0.054 0.000 0.775 270 G HN 0.327 nan 8.290 nan 0.000 0.543 271 T N 0.985 115.540 114.554 0.001 0.000 2.720 271 T HA -0.091 4.264 4.350 0.009 0.000 0.268 271 T C 2.242 176.939 174.700 -0.005 0.000 1.037 271 T CA 1.479 63.573 62.100 -0.010 0.000 1.144 271 T CB -0.124 68.749 68.868 0.008 0.000 0.864 271 T HN 0.265 nan 8.240 nan 0.000 0.444 272 E N 0.588 120.802 120.200 0.023 0.000 2.107 272 E HA -0.032 4.323 4.350 0.009 0.000 0.191 272 E C 2.491 179.122 176.600 0.050 0.000 0.982 272 E CA 0.551 56.979 56.400 0.047 0.000 0.809 272 E CB -0.458 29.273 29.700 0.051 0.000 0.756 272 E HN 0.336 nan 8.360 nan 0.000 0.459 273 V N 1.855 121.802 119.914 0.056 0.000 2.343 273 V HA -0.241 3.885 4.120 0.009 0.000 0.247 273 V C 2.513 178.605 176.094 -0.004 0.000 1.051 273 V CA 1.371 63.726 62.300 0.093 0.000 1.036 273 V CB -0.554 31.382 31.823 0.188 0.000 0.654 273 V HN 0.208 nan 8.190 nan 0.000 0.451 274 L N -0.560 120.539 121.223 -0.207 0.000 2.083 274 L HA -0.191 4.155 4.340 0.009 0.000 0.209 274 L C 2.561 179.228 176.870 -0.338 0.000 1.083 274 L CA 1.663 56.139 54.840 -0.608 0.000 0.752 274 L CB -0.726 40.770 42.059 -0.938 0.000 0.899 274 L HN 0.292 nan 8.230 nan 0.000 0.433 275 K N -0.473 119.874 120.400 -0.088 0.000 2.097 275 K HA -0.189 4.136 4.320 0.009 0.000 0.206 275 K C 2.079 178.668 176.600 -0.018 0.000 1.049 275 K CA 1.327 57.641 56.287 0.046 0.000 0.933 275 K CB -0.243 32.335 32.500 0.130 0.000 0.717 275 K HN 0.105 nan 8.250 nan 0.000 0.442 276 F N 1.076 120.810 119.950 -0.359 0.000 2.075 276 F HA -0.156 4.376 4.527 0.009 0.000 0.297 276 F C 1.700 177.065 175.800 -0.725 0.000 1.113 276 F CA 1.332 58.799 58.000 -0.888 0.000 1.218 276 F CB -0.505 37.925 39.000 -0.950 0.000 0.984 276 F HN -0.143 nan 8.300 nan 0.000 0.472 277 F N 0.728 120.318 119.950 -0.601 0.000 2.234 277 F HA -0.104 4.429 4.527 0.009 0.000 0.299 277 F C 2.388 177.835 175.800 -0.589 0.000 1.087 277 F CA 1.643 59.193 58.000 -0.751 0.000 1.340 277 F CB -1.002 37.801 39.000 -0.328 0.000 1.031 277 F HN 0.031 nan 8.300 nan 0.000 0.500 278 D N -0.878 119.512 120.400 -0.017 0.000 2.117 278 D HA -0.256 4.390 4.640 0.009 0.000 0.197 278 D C 2.059 178.373 176.300 0.024 0.000 0.987 278 D CA 1.151 55.273 54.000 0.202 0.000 0.829 278 D CB -0.430 40.582 40.800 0.354 0.000 0.961 278 D HN 0.385 nan 8.370 nan 0.000 0.460 279 W N 1.323 122.462 121.300 -0.268 0.000 2.338 279 W HA -0.187 4.478 4.660 0.009 0.000 0.304 279 W C 2.149 178.367 176.519 -0.502 0.000 1.212 279 W CA 2.414 59.587 57.345 -0.286 0.000 1.264 279 W CB -0.332 28.998 29.460 -0.216 0.000 1.142 279 W HN 0.002 nan 8.180 nan 0.000 0.512 280 A N -0.542 121.837 122.820 -0.734 0.000 1.933 280 A HA -0.197 4.129 4.320 0.009 0.000 0.218 280 A C 1.745 178.742 177.584 -0.978 0.000 1.175 280 A CA 1.611 52.777 52.037 -1.452 0.000 0.628 280 A CB -1.422 16.239 19.000 -2.233 0.000 0.814 280 A HN 0.485 nan 8.150 nan 0.000 0.444 281 Y N 0.423 120.391 120.300 -0.554 0.000 2.181 281 Y HA -0.147 4.409 4.550 0.009 0.000 0.288 281 Y C 2.383 178.096 175.900 -0.313 0.000 1.146 281 Y CA 1.370 59.269 58.100 -0.335 0.000 1.164 281 Y CB -0.458 37.873 38.460 -0.215 0.000 0.982 281 Y HN 0.296 nan 8.280 nan 0.000 0.515 282 K N -0.918 119.382 120.400 -0.167 0.000 2.031 282 K HA -0.087 4.239 4.320 0.009 0.000 0.205 282 K C 1.846 178.272 176.600 -0.291 0.000 1.049 282 K CA 1.977 58.156 56.287 -0.180 0.000 0.939 282 K CB -0.287 32.134 32.500 -0.132 0.000 0.717 282 K HN 0.429 nan 8.250 nan 0.000 0.438 283 T N -3.953 110.267 114.554 -0.558 0.000 3.003 283 T HA 0.132 4.487 4.350 0.009 0.000 0.261 283 T C 1.496 175.848 174.700 -0.580 0.000 1.003 283 T CA 0.104 61.865 62.100 -0.565 0.000 0.917 283 T CB 0.931 69.352 68.868 -0.746 0.000 1.084 283 T HN 0.141 nan 8.240 nan 0.000 0.522 284 G N 0.457 108.840 108.800 -0.695 0.000 3.189 284 G HA2 0.488 4.454 3.960 0.009 0.000 0.225 284 G HA3 0.488 4.454 3.960 0.009 0.000 0.225 284 G C 1.405 176.342 174.900 0.062 0.000 1.159 284 G CA 0.360 45.176 45.100 -0.474 0.000 0.763 284 G HN 0.595 nan 8.290 nan 0.000 0.549 285 A N 0.949 123.769 122.820 0.000 0.000 1.930 285 A HA 0.049 4.374 4.320 0.009 0.000 0.217 285 A C 2.119 179.772 177.584 0.114 0.000 1.175 285 A CA 1.764 53.863 52.037 0.104 0.000 0.627 285 A CB -0.242 18.780 19.000 0.037 0.000 0.815 285 A HN 0.334 nan 8.150 nan 0.000 0.443 286 K N -0.566 119.874 120.400 0.067 0.000 2.097 286 K HA -0.175 4.151 4.320 0.009 0.000 0.205 286 K C 2.231 178.895 176.600 0.106 0.000 1.050 286 K CA 1.589 57.917 56.287 0.068 0.000 0.938 286 K CB -0.148 32.376 32.500 0.040 0.000 0.718 286 K HN 0.628 nan 8.250 nan 0.000 0.442 287 Q N -0.444 119.453 119.800 0.163 0.000 2.119 287 Q HA -0.103 4.243 4.340 0.009 0.000 0.201 287 Q C 2.018 178.098 176.000 0.133 0.000 0.972 287 Q CA 1.428 57.342 55.803 0.184 0.000 0.847 287 Q CB -0.056 28.876 28.738 0.323 0.000 0.903 287 Q HN 0.358 nan 8.270 nan 0.000 0.433 288 A N 1.299 124.232 122.820 0.190 0.000 1.898 288 A HA -0.215 4.111 4.320 0.009 0.000 0.216 288 A C 1.623 179.306 177.584 0.165 0.000 1.181 288 A CA 1.693 53.789 52.037 0.097 0.000 0.620 288 A CB -0.683 18.428 19.000 0.185 0.000 0.819 288 A HN 0.417 nan 8.150 nan 0.000 0.442 289 N N -0.118 118.663 118.700 0.134 0.000 2.244 289 N HA -0.138 4.607 4.740 0.009 0.000 0.183 289 N C 0.901 176.448 175.510 0.063 0.000 1.016 289 N CA 1.028 54.132 53.050 0.090 0.000 0.866 289 N CB -0.200 38.324 38.487 0.060 0.000 0.980 289 N HN 0.381 nan 8.380 nan 0.000 0.430 290 D N 1.017 121.458 120.400 0.067 0.000 2.182 290 D HA -0.087 4.558 4.640 0.009 0.000 0.201 290 D C 1.280 177.608 176.300 0.047 0.000 0.986 290 D CA 0.871 54.900 54.000 0.049 0.000 0.847 290 D CB -0.069 40.764 40.800 0.054 0.000 0.942 290 D HN 0.298 nan 8.370 nan 0.000 0.467 291 L N 0.567 121.838 121.223 0.081 0.000 2.653 291 L HA 0.067 4.413 4.340 0.009 0.000 0.232 291 L C -0.178 176.712 176.870 0.033 0.000 1.169 291 L CA -0.053 54.841 54.840 0.089 0.000 0.951 291 L CB -0.032 42.129 42.059 0.170 0.000 1.181 291 L HN -0.107 nan 8.230 nan 0.000 0.460 292 D N -0.883 119.526 120.400 0.014 0.000 2.870 292 D HA -0.231 4.414 4.640 0.009 0.000 0.228 292 D C -0.490 175.719 176.300 -0.151 0.000 1.147 292 D CA 1.076 55.032 54.000 -0.073 0.000 0.757 292 D CB -1.269 39.530 40.800 -0.002 0.000 1.091 292 D HN 0.276 nan 8.370 nan 0.000 0.429 293 Y N 0.174 120.489 120.300 0.025 0.000 2.342 293 Y HA 0.557 5.113 4.550 0.010 0.000 0.334 293 Y C 0.908 176.852 175.900 0.074 0.000 1.067 293 Y CA -0.674 57.453 58.100 0.045 0.000 1.128 293 Y CB 1.361 39.794 38.460 -0.045 0.000 1.200 293 Y HN 0.037 nan 8.280 nan 0.000 0.464 294 A N 2.126 125.104 122.820 0.263 0.000 2.354 294 A HA 0.530 4.856 4.320 0.009 0.000 0.269 294 A C 0.051 177.742 177.584 0.177 0.000 1.109 294 A CA -0.540 51.606 52.037 0.181 0.000 0.800 294 A CB 0.208 19.316 19.000 0.180 0.000 1.045 294 A HN 0.713 nan 8.150 nan 0.000 0.489 295 S N 0.689 116.465 115.700 0.127 0.000 2.592 295 S HA 0.406 4.881 4.470 0.009 0.000 0.271 295 S C 0.246 174.867 174.600 0.036 0.000 1.326 295 S CA -0.365 57.897 58.200 0.104 0.000 1.024 295 S CB 0.348 63.590 63.200 0.071 0.000 0.921 295 S HN 0.517 nan 8.310 nan 0.000 0.527 296 L N 3.030 124.235 121.223 -0.030 0.000 2.436 296 L HA 0.299 4.645 4.340 0.009 0.000 0.265 296 L C -2.008 174.737 176.870 -0.208 0.000 1.168 296 L CA -1.851 52.865 54.840 -0.205 0.000 0.815 296 L CB -0.114 41.721 42.059 -0.372 0.000 1.109 296 L HN 0.387 nan 8.230 nan 0.000 0.462 297 P HA 0.021 nan 4.420 nan 0.000 0.269 297 P C -0.246 176.920 177.300 -0.223 0.000 1.215 297 P CA -0.239 62.758 63.100 -0.171 0.000 0.780 297 P CB 0.528 32.150 31.700 -0.129 0.000 0.898 298 D N 0.062 120.369 120.400 -0.154 0.000 2.178 298 D HA -0.144 4.501 4.640 0.009 0.000 0.201 298 D C 1.841 178.027 176.300 -0.189 0.000 0.980 298 D CA 1.672 55.567 54.000 -0.174 0.000 0.842 298 D CB -0.501 40.233 40.800 -0.109 0.000 0.948 298 D HN 0.399 nan 8.370 nan 0.000 0.472 299 S N -0.186 115.429 115.700 -0.141 0.000 2.383 299 S HA -0.143 4.332 4.470 0.009 0.000 0.229 299 S C 2.175 176.682 174.600 -0.155 0.000 1.030 299 S CA 0.981 59.115 58.200 -0.109 0.000 1.002 299 S CB -0.674 62.502 63.200 -0.039 0.000 0.829 299 S HN 0.127 nan 8.310 nan 0.000 0.467 300 V N 1.581 121.334 119.914 -0.270 0.000 2.453 300 V HA -0.079 4.047 4.120 0.009 0.000 0.247 300 V C 2.637 178.469 176.094 -0.436 0.000 1.048 300 V CA 1.307 63.408 62.300 -0.333 0.000 1.049 300 V CB -0.789 30.631 31.823 -0.671 0.000 0.672 300 V HN 0.442 nan 8.190 nan 0.000 0.457 301 V N -0.033 119.541 119.914 -0.568 0.000 2.332 301 V HA -0.222 3.904 4.120 0.009 0.000 0.248 301 V C 2.629 178.397 176.094 -0.543 0.000 1.055 301 V CA 1.860 63.674 62.300 -0.811 0.000 1.038 301 V CB -0.607 30.750 31.823 -0.776 0.000 0.651 301 V HN 0.546 nan 8.190 nan 0.000 0.450 302 E N -0.131 119.880 120.200 -0.315 0.000 2.150 302 E HA -0.217 4.138 4.350 0.009 0.000 0.193 302 E C 2.271 178.780 176.600 -0.152 0.000 0.985 302 E CA 1.081 57.366 56.400 -0.193 0.000 0.814 302 E CB -0.264 29.369 29.700 -0.111 0.000 0.752 302 E HN 0.705 nan 8.360 nan 0.000 0.466 303 Q N 0.258 119.996 119.800 -0.103 0.000 2.084 303 Q HA -0.105 4.241 4.340 0.009 0.000 0.202 303 Q C 2.384 178.403 176.000 0.031 0.000 0.978 303 Q CA 1.367 57.192 55.803 0.037 0.000 0.844 303 Q CB -0.082 28.795 28.738 0.231 0.000 0.898 303 Q HN 0.104 nan 8.270 nan 0.000 0.426 304 V N 0.936 120.728 119.914 -0.204 0.000 2.295 304 V HA -0.280 3.845 4.120 0.009 0.000 0.246 304 V C 2.221 177.772 176.094 -0.905 0.000 1.049 304 V CA 1.838 63.821 62.300 -0.529 0.000 1.024 304 V CB -0.524 30.761 31.823 -0.897 0.000 0.648 304 V HN 0.298 nan 8.190 nan 0.000 0.447 305 R N 0.020 120.056 120.500 -0.774 0.000 2.083 305 R HA -0.160 4.185 4.340 0.009 0.000 0.237 305 R C 2.441 178.678 176.300 -0.104 0.000 1.137 305 R CA 1.594 57.398 56.100 -0.493 0.000 0.951 305 R CB -0.642 29.585 30.300 -0.121 0.000 0.851 305 R HN 0.541 nan 8.270 nan 0.000 0.434 306 A N 0.933 123.713 122.820 -0.066 0.000 1.933 306 A HA -0.102 4.223 4.320 0.009 0.000 0.218 306 A C 2.287 179.885 177.584 0.024 0.000 1.175 306 A CA 1.709 53.760 52.037 0.023 0.000 0.628 306 A CB -0.495 18.513 19.000 0.013 0.000 0.814 306 A HN 0.423 nan 8.150 nan 0.000 0.444 307 A N -1.712 121.102 122.820 -0.010 0.000 2.016 307 A HA -0.023 4.303 4.320 0.009 0.000 0.217 307 A C 1.889 179.377 177.584 -0.160 0.000 1.162 307 A CA 1.034 53.078 52.037 0.012 0.000 0.662 307 A CB -0.657 18.515 19.000 0.287 0.000 0.812 307 A HN 0.701 nan 8.150 nan 0.000 0.450 308 W N 0.854 121.965 121.300 -0.317 0.000 2.363 308 W HA -0.080 4.585 4.660 0.009 0.000 0.296 308 W C 2.007 178.430 176.519 -0.161 0.000 1.212 308 W CA 1.271 58.362 57.345 -0.423 0.000 1.260 308 W CB -0.679 28.454 29.460 -0.544 0.000 1.131 308 W HN 0.370 nan 8.180 nan 0.000 0.530 309 K N -0.690 119.853 120.400 0.239 0.000 2.147 309 K HA -0.123 4.203 4.320 0.009 0.000 0.205 309 K C 1.881 178.533 176.600 0.087 0.000 1.049 309 K CA 2.043 58.453 56.287 0.205 0.000 0.936 309 K CB -0.437 32.183 32.500 0.201 0.000 0.722 309 K HN 0.180 nan 8.250 nan 0.000 0.446 310 T N -2.250 112.328 114.554 0.041 0.000 3.037 310 T HA 0.112 4.468 4.350 0.009 0.000 0.251 310 T C 1.414 176.112 174.700 -0.003 0.000 1.079 310 T CA 0.200 62.314 62.100 0.023 0.000 1.067 310 T CB 0.134 69.019 68.868 0.029 0.000 0.948 310 T HN 0.031 nan 8.240 nan 0.000 0.496 311 N N 0.648 119.305 118.700 -0.073 0.000 2.368 311 N HA 0.202 4.948 4.740 0.009 0.000 0.178 311 N C -0.248 175.221 175.510 -0.068 0.000 1.076 311 N CA 0.184 53.179 53.050 -0.091 0.000 0.889 311 N CB 0.734 39.063 38.487 -0.263 0.000 1.040 311 N HN 0.349 nan 8.380 nan 0.000 0.463 312 I N 2.110 122.634 120.570 -0.077 0.000 2.312 312 I HA 0.323 4.499 4.170 0.009 0.000 0.290 312 I C 0.023 176.144 176.117 0.007 0.000 1.008 312 I CA -0.111 61.169 61.300 -0.034 0.000 1.226 312 I CB 0.961 38.909 38.000 -0.087 0.000 1.371 312 I HN -0.209 nan 8.210 nan 0.000 0.468 313 K N 3.614 124.030 120.400 0.027 0.000 2.480 313 K HA 0.420 4.745 4.320 0.009 0.000 0.258 313 K C -0.822 175.798 176.600 0.033 0.000 0.990 313 K CA -0.883 55.422 56.287 0.029 0.000 0.857 313 K CB 2.199 34.717 32.500 0.031 0.000 1.384 313 K HN 0.559 nan 8.250 nan 0.000 0.446 314 D N -0.805 119.611 120.400 0.026 0.000 2.478 314 D HA 0.019 4.664 4.640 0.009 0.000 0.274 314 D C 0.775 177.089 176.300 0.024 0.000 1.234 314 D CA -0.474 53.541 54.000 0.024 0.000 1.069 314 D CB 0.381 41.192 40.800 0.018 0.000 1.113 314 D HN 0.389 nan 8.370 nan 0.000 0.571 315 S N -1.607 114.105 115.700 0.019 0.000 2.561 315 S HA -0.040 4.435 4.470 0.009 0.000 0.225 315 S C 1.278 175.888 174.600 0.017 0.000 0.977 315 S CA 0.182 58.392 58.200 0.018 0.000 0.926 315 S CB -0.477 62.731 63.200 0.013 0.000 0.769 315 S HN 0.338 nan 8.310 nan 0.000 0.533 316 S N 0.592 116.301 115.700 0.015 0.000 2.575 316 S HA 0.465 4.941 4.470 0.009 0.000 0.215 316 S C 1.398 176.007 174.600 0.015 0.000 0.966 316 S CA 0.256 58.464 58.200 0.013 0.000 0.911 316 S CB 0.077 63.284 63.200 0.010 0.000 0.780 316 S HN 1.004 nan 8.310 nan 0.000 0.514 317 G N 2.773 111.584 108.800 0.019 0.000 2.143 317 G HA2 -0.254 3.711 3.960 0.009 0.000 0.249 317 G HA3 -0.254 3.711 3.960 0.009 0.000 0.249 317 G C -0.085 174.826 174.900 0.019 0.000 0.981 317 G CA 0.094 45.207 45.100 0.021 0.000 0.665 317 G HN 0.533 nan 8.290 nan 0.000 0.528 318 K N 0.151 120.562 120.400 0.017 0.000 2.156 318 K HA 0.595 4.920 4.320 0.009 0.000 0.271 318 K C -2.991 173.620 176.600 0.019 0.000 0.995 318 K CA -2.296 54.001 56.287 0.016 0.000 0.890 318 K CB 2.155 34.661 32.500 0.011 0.000 1.073 318 K HN 0.000 nan 8.250 nan 0.000 0.454 319 P HA 0.040 nan 4.420 nan 0.000 0.266 319 P C 0.022 177.341 177.300 0.032 0.000 1.195 319 P CA -0.081 63.038 63.100 0.033 0.000 0.768 319 P CB 0.422 32.147 31.700 0.041 0.000 0.838 320 L N 1.454 122.703 121.223 0.042 0.000 2.700 320 L HA 0.305 4.650 4.340 0.009 0.000 0.234 320 L C 0.102 177.027 176.870 0.092 0.000 1.156 320 L CA 0.103 54.964 54.840 0.036 0.000 0.946 320 L CB -0.317 41.748 42.059 0.010 0.000 1.216 320 L HN 0.449 nan 8.230 nan 0.000 0.493 321 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 321 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758