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 1pbp_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 DSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK 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 0.000 176.567 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 2 A N 1.886 124.674 122.820 -0.053 0.000 2.322 2 A HA 0.869 5.196 4.320 0.011 0.000 0.327 2 A C -0.525 177.040 177.584 -0.033 0.000 1.134 2 A CA -0.776 51.244 52.037 -0.028 0.000 0.831 2 A CB 2.044 21.041 19.000 -0.005 0.000 1.288 2 A HN 0.461 nan 8.150 nan 0.000 0.472 3 S N 0.099 115.788 115.700 -0.019 0.000 2.498 3 S HA 0.620 5.096 4.470 0.011 0.000 0.317 3 S C -1.138 173.460 174.600 -0.005 0.000 1.090 3 S CA -0.380 57.807 58.200 -0.022 0.000 1.089 3 S CB 0.307 63.495 63.200 -0.021 0.000 0.997 3 S HN 0.463 nan 8.310 nan 0.000 0.470 4 L N 3.409 124.628 121.223 -0.007 0.000 2.333 4 L HA 0.721 5.068 4.340 0.011 0.000 0.269 4 L C 0.356 177.231 176.870 0.009 0.000 1.010 4 L CA -0.381 54.480 54.840 0.034 0.000 0.818 4 L CB 1.757 43.861 42.059 0.075 0.000 1.306 4 L HN 0.749 nan 8.230 nan 0.000 0.430 5 T N -1.320 113.221 114.554 -0.021 0.000 2.881 5 T HA 0.889 5.246 4.350 0.011 0.000 0.290 5 T C -0.260 174.186 174.700 -0.424 0.000 1.000 5 T CA -0.676 61.341 62.100 -0.138 0.000 0.978 5 T CB 1.837 70.639 68.868 -0.109 0.000 0.997 5 T HN 0.812 nan 8.240 nan 0.000 0.443 6 G N 0.495 108.906 108.800 -0.648 0.000 2.605 6 G HA2 0.902 4.868 3.960 0.011 0.000 0.296 6 G HA3 0.902 4.868 3.960 0.011 0.000 0.296 6 G C -1.346 173.203 174.900 -0.584 0.000 1.304 6 G CA -0.798 43.557 45.100 -1.242 0.000 0.941 6 G HN 1.301 nan 8.290 nan 0.000 0.475 7 A N -1.081 121.476 122.820 -0.439 0.000 2.589 7 A HA 1.033 5.360 4.320 0.011 0.000 0.296 7 A C 0.140 177.624 177.584 -0.166 0.000 1.062 7 A CA 0.468 52.239 52.037 -0.445 0.000 0.686 7 A CB 1.411 20.257 19.000 -0.258 0.000 1.282 7 A HN 2.563 nan 8.150 nan 0.000 0.404 8 G N -0.395 108.300 108.800 -0.175 0.000 2.384 8 G HA2 0.573 4.540 3.960 0.011 0.000 0.150 8 G HA3 0.573 4.540 3.960 0.011 0.000 0.150 8 G C 0.344 175.375 174.900 0.218 0.000 1.269 8 G CA 0.266 45.427 45.100 0.101 0.000 1.094 8 G HN 2.351 nan 8.290 nan 0.000 0.467 9 A N 0.178 123.188 122.820 0.318 0.000 2.598 9 A HA 0.442 4.769 4.320 0.011 0.000 0.239 9 A C 1.730 179.531 177.584 0.361 0.000 1.032 9 A CA 2.108 54.321 52.037 0.292 0.000 0.760 9 A CB -0.163 18.983 19.000 0.243 0.000 0.946 9 A HN 2.185 nan 8.150 nan 0.000 0.512 10 T N 0.545 115.266 114.554 0.279 0.000 3.057 10 T HA -0.050 4.306 4.350 0.011 0.000 0.254 10 T C 1.406 176.311 174.700 0.341 0.000 1.094 10 T CA 0.977 63.251 62.100 0.290 0.000 1.088 10 T CB -0.391 68.568 68.868 0.151 0.000 0.934 10 T HN 0.625 nan 8.240 nan 0.000 0.497 11 F N 4.616 124.643 119.950 0.128 0.000 2.087 11 F HA -0.037 4.497 4.527 0.012 0.000 0.299 11 F C -1.049 174.830 175.800 0.131 0.000 1.100 11 F CA 1.270 59.358 58.000 0.148 0.000 1.226 11 F CB -0.621 38.436 39.000 0.096 0.000 0.983 11 F HN 0.206 nan 8.300 nan 0.000 0.479 12 P HA 0.273 nan 4.420 nan 0.000 0.280 12 P C 0.787 177.655 177.300 -0.721 0.000 1.431 12 P CA 0.926 63.757 63.100 -0.449 0.000 1.058 12 P CB 0.275 31.452 31.700 -0.872 0.000 1.521 13 A N 1.867 124.548 122.820 -0.231 0.000 1.917 13 A HA -0.112 4.215 4.320 0.011 0.000 0.219 13 A C -0.203 177.311 177.584 -0.117 0.000 1.182 13 A CA 1.890 53.881 52.037 -0.077 0.000 0.633 13 A CB -2.149 17.021 19.000 0.283 0.000 0.819 13 A HN 0.202 nan 8.150 nan 0.000 0.448 14 P HA -0.127 nan 4.420 nan 0.000 0.215 14 P C 1.776 178.946 177.300 -0.217 0.000 1.153 14 P CA 1.381 64.383 63.100 -0.165 0.000 0.853 14 P CB -0.082 31.498 31.700 -0.199 0.000 0.788 15 V N -1.778 117.869 119.914 -0.445 0.000 2.488 15 V HA -0.207 3.920 4.120 0.011 0.000 0.246 15 V C 1.947 177.679 176.094 -0.603 0.000 1.046 15 V CA 1.642 63.518 62.300 -0.706 0.000 1.053 15 V CB -1.147 29.948 31.823 -1.212 0.000 0.679 15 V HN -0.017 nan 8.190 nan 0.000 0.458 16 Y N 0.982 120.970 120.300 -0.519 0.000 2.224 16 Y HA -0.043 4.514 4.550 0.012 0.000 0.289 16 Y C 2.678 178.587 175.900 0.015 0.000 1.146 16 Y CA 0.908 58.885 58.100 -0.206 0.000 1.182 16 Y CB -1.571 36.683 38.460 -0.345 0.000 0.983 16 Y HN 0.351 nan 8.280 nan 0.000 0.524 17 A N -0.016 122.885 122.820 0.135 0.000 1.933 17 A HA -0.227 4.100 4.320 0.011 0.000 0.218 17 A C 2.285 179.958 177.584 0.148 0.000 1.175 17 A CA 2.071 54.198 52.037 0.150 0.000 0.628 17 A CB -0.494 18.566 19.000 0.101 0.000 0.814 17 A HN 0.304 nan 8.150 nan 0.000 0.444 18 K N -1.151 119.301 120.400 0.087 0.000 2.062 18 K HA -0.115 4.212 4.320 0.011 0.000 0.205 18 K C 1.660 178.467 176.600 0.344 0.000 1.051 18 K CA 1.419 57.785 56.287 0.132 0.000 0.941 18 K CB -0.368 32.144 32.500 0.019 0.000 0.719 18 K HN 0.574 nan 8.250 nan 0.000 0.440 19 W N 0.700 122.154 121.300 0.257 0.000 2.388 19 W HA 0.120 4.787 4.660 0.011 0.000 0.294 19 W C 2.235 179.013 176.519 0.431 0.000 1.212 19 W CA 0.916 58.512 57.345 0.418 0.000 1.271 19 W CB -1.108 28.562 29.460 0.351 0.000 1.126 19 W HN 0.260 nan 8.180 nan 0.000 0.535 20 A N 0.238 123.385 122.820 0.546 0.000 1.902 20 A HA -0.254 4.073 4.320 0.011 0.000 0.217 20 A C 1.775 179.467 177.584 0.180 0.000 1.181 20 A CA 2.267 54.448 52.037 0.241 0.000 0.623 20 A CB -1.107 17.968 19.000 0.125 0.000 0.818 20 A HN 0.294 nan 8.150 nan 0.000 0.443 21 D N -1.052 119.466 120.400 0.196 0.000 2.092 21 D HA -0.140 4.507 4.640 0.011 0.000 0.193 21 D C 1.896 178.282 176.300 0.143 0.000 0.994 21 D CA 2.194 56.277 54.000 0.138 0.000 0.828 21 D CB -0.159 40.720 40.800 0.131 0.000 0.963 21 D HN 0.345 nan 8.370 nan 0.000 0.450 22 T N -0.976 113.724 114.554 0.243 0.000 2.788 22 T HA -0.180 4.177 4.350 0.011 0.000 0.268 22 T C 1.528 176.309 174.700 0.136 0.000 1.044 22 T CA 1.138 63.398 62.100 0.268 0.000 1.139 22 T CB -0.623 68.535 68.868 0.482 0.000 0.867 22 T HN 0.247 nan 8.240 nan 0.000 0.454 23 Y N 1.777 121.949 120.300 -0.213 0.000 2.145 23 Y HA -0.166 4.391 4.550 0.011 0.000 0.286 23 Y C 2.735 178.421 175.900 -0.356 0.000 1.145 23 Y CA 1.447 59.150 58.100 -0.661 0.000 1.148 23 Y CB -0.538 37.524 38.460 -0.664 0.000 0.981 23 Y HN 0.199 nan 8.280 nan 0.000 0.507 24 Q N 0.148 119.851 119.800 -0.162 0.000 2.084 24 Q HA -0.227 4.120 4.340 0.011 0.000 0.202 24 Q C 2.148 178.053 176.000 -0.159 0.000 0.978 24 Q CA 1.904 57.592 55.803 -0.193 0.000 0.844 24 Q CB -0.098 28.585 28.738 -0.091 0.000 0.898 24 Q HN 0.442 nan 8.270 nan 0.000 0.426 25 K N -0.097 120.257 120.400 -0.077 0.000 2.063 25 K HA -0.166 4.160 4.320 0.011 0.000 0.208 25 K C 1.928 178.484 176.600 -0.072 0.000 1.048 25 K CA 1.470 57.730 56.287 -0.044 0.000 0.928 25 K CB 0.077 32.589 32.500 0.019 0.000 0.713 25 K HN 0.234 nan 8.250 nan 0.000 0.442 26 E N -0.590 119.543 120.200 -0.111 0.000 2.250 26 E HA -0.058 4.299 4.350 0.011 0.000 0.192 26 E C 1.776 178.250 176.600 -0.210 0.000 0.986 26 E CA 1.428 57.764 56.400 -0.107 0.000 0.849 26 E CB 0.392 30.082 29.700 -0.017 0.000 0.797 26 E HN 0.478 nan 8.360 nan 0.000 0.482 27 T N -4.610 109.710 114.554 -0.391 0.000 2.986 27 T HA 0.377 4.734 4.350 0.011 0.000 0.264 27 T C 1.499 175.994 174.700 -0.341 0.000 0.964 27 T CA 0.731 62.581 62.100 -0.417 0.000 0.895 27 T CB 0.947 69.382 68.868 -0.723 0.000 1.163 27 T HN 0.187 nan 8.240 nan 0.000 0.517 28 G N 2.124 110.739 108.800 -0.309 0.000 2.253 28 G HA2 -0.263 3.704 3.960 0.011 0.000 0.251 28 G HA3 -0.263 3.704 3.960 0.011 0.000 0.251 28 G C 0.043 174.808 174.900 -0.226 0.000 0.998 28 G CA -0.075 44.897 45.100 -0.214 0.000 0.621 28 G HN 0.629 nan 8.290 nan 0.000 0.524 29 N N 1.294 119.788 118.700 -0.344 0.000 2.454 29 N HA 0.334 5.081 4.740 0.011 0.000 0.254 29 N C 0.076 175.486 175.510 -0.166 0.000 1.228 29 N CA 0.637 53.537 53.050 -0.250 0.000 0.900 29 N CB 0.609 38.918 38.487 -0.295 0.000 1.089 29 N HN 0.479 nan 8.380 nan 0.000 0.449 30 K N 0.984 121.322 120.400 -0.104 0.000 2.307 30 K HA 0.458 4.785 4.320 0.011 0.000 0.263 30 K C -0.960 175.581 176.600 -0.099 0.000 0.973 30 K CA -0.618 55.618 56.287 -0.085 0.000 0.846 30 K CB 1.666 34.130 32.500 -0.060 0.000 1.100 30 K HN 0.151 nan 8.250 nan 0.000 0.438 31 V N 3.144 122.975 119.914 -0.138 0.000 2.378 31 V HA 0.192 4.318 4.120 0.011 0.000 0.288 31 V C -0.616 175.459 176.094 -0.031 0.000 1.016 31 V CA -0.994 61.205 62.300 -0.169 0.000 0.840 31 V CB 1.271 32.776 31.823 -0.530 0.000 0.994 31 V HN 0.665 nan 8.190 nan 0.000 0.431 32 N N 3.818 122.524 118.700 0.010 0.000 2.439 32 N HA 0.276 5.023 4.740 0.011 0.000 0.249 32 N C -1.334 174.231 175.510 0.093 0.000 1.003 32 N CA -0.267 52.806 53.050 0.040 0.000 0.942 32 N CB 0.672 39.155 38.487 -0.007 0.000 1.115 32 N HN 0.615 nan 8.380 nan 0.000 0.505 33 Y N 2.289 122.612 120.300 0.039 0.000 2.335 33 Y HA 0.380 4.936 4.550 0.011 0.000 0.338 33 Y C -0.697 175.244 175.900 0.068 0.000 0.977 33 Y CA -0.668 57.478 58.100 0.077 0.000 1.114 33 Y CB 1.183 39.785 38.460 0.236 0.000 1.182 33 Y HN 0.462 nan 8.280 nan 0.000 0.463 34 Q N 4.218 123.659 119.800 -0.599 0.000 2.368 34 Q HA 0.411 4.757 4.340 0.011 0.000 0.256 34 Q C -0.046 175.636 176.000 -0.531 0.000 0.980 34 Q CA -0.630 54.929 55.803 -0.407 0.000 0.887 34 Q CB 1.475 30.050 28.738 -0.272 0.000 1.221 34 Q HN 0.972 nan 8.270 nan 0.000 0.458 35 G N 3.211 111.892 108.800 -0.200 0.000 2.519 35 G HA2 0.328 4.295 3.960 0.011 0.000 0.306 35 G HA3 0.328 4.295 3.960 0.011 0.000 0.306 35 G C 0.510 175.400 174.900 -0.017 0.000 0.965 35 G CA -0.215 44.874 45.100 -0.018 0.000 1.291 35 G HN 0.833 nan 8.290 nan 0.000 0.450 36 I N 0.616 121.163 120.570 -0.038 0.000 4.081 36 I HA 0.552 4.729 4.170 0.011 0.000 0.333 36 I C 0.730 176.865 176.117 0.030 0.000 1.413 36 I CA -0.222 61.072 61.300 -0.010 0.000 1.110 36 I CB 0.111 38.088 38.000 -0.039 0.000 1.082 36 I HN 0.623 nan 8.210 nan 0.000 0.402 37 G N 1.218 110.057 108.800 0.065 0.000 2.712 37 G HA2 -0.191 3.776 3.960 0.011 0.000 0.686 37 G HA3 -0.191 3.776 3.960 0.011 0.000 0.686 37 G C 0.110 175.068 174.900 0.096 0.000 1.181 37 G CA -0.182 44.973 45.100 0.091 0.000 0.762 37 G HN 0.101 nan 8.290 nan 0.000 0.641 38 S N 0.494 116.263 115.700 0.114 0.000 2.370 38 S HA -0.154 4.323 4.470 0.011 0.000 0.226 38 S C 2.756 177.396 174.600 0.065 0.000 1.033 38 S CA 2.146 60.405 58.200 0.098 0.000 1.011 38 S CB -0.293 62.958 63.200 0.085 0.000 0.852 38 S HN 0.940 nan 8.310 nan 0.000 0.457 39 S N 1.107 116.845 115.700 0.065 0.000 2.359 39 S HA -0.094 4.383 4.470 0.011 0.000 0.224 39 S C 2.201 176.824 174.600 0.038 0.000 1.035 39 S CA 1.232 59.460 58.200 0.047 0.000 1.018 39 S CB -0.936 62.301 63.200 0.062 0.000 0.876 39 S HN 0.673 nan 8.310 nan 0.000 0.448 40 G N 1.075 109.899 108.800 0.040 0.000 2.422 40 G HA2 -0.027 3.940 3.960 0.011 0.000 0.218 40 G HA3 -0.027 3.940 3.960 0.011 0.000 0.218 40 G C 1.427 176.337 174.900 0.017 0.000 1.146 40 G CA 0.885 45.999 45.100 0.023 0.000 0.769 40 G HN 0.565 nan 8.290 nan 0.000 0.547 41 G N 0.445 109.263 108.800 0.031 0.000 2.418 41 G HA2 -0.143 3.824 3.960 0.011 0.000 0.217 41 G HA3 -0.143 3.824 3.960 0.011 0.000 0.217 41 G C 1.749 176.671 174.900 0.037 0.000 1.158 41 G CA 1.234 46.357 45.100 0.039 0.000 0.771 41 G HN 0.324 nan 8.290 nan 0.000 0.545 42 V N 0.596 120.528 119.914 0.030 0.000 2.358 42 V HA -0.117 4.010 4.120 0.011 0.000 0.246 42 V C 2.758 178.861 176.094 0.015 0.000 1.047 42 V CA 1.973 64.281 62.300 0.013 0.000 1.035 42 V CB -0.380 31.441 31.823 -0.004 0.000 0.658 42 V HN 0.315 nan 8.190 nan 0.000 0.452 43 K N -0.333 120.078 120.400 0.018 0.000 2.032 43 K HA -0.208 4.119 4.320 0.011 0.000 0.209 43 K C 2.344 178.960 176.600 0.027 0.000 1.048 43 K CA 1.465 57.765 56.287 0.022 0.000 0.927 43 K CB -0.224 32.288 32.500 0.020 0.000 0.712 43 K HN 0.459 nan 8.250 nan 0.000 0.441 44 Q N 0.477 120.289 119.800 0.020 0.000 2.050 44 Q HA -0.158 4.189 4.340 0.011 0.000 0.202 44 Q C 2.260 178.287 176.000 0.045 0.000 0.980 44 Q CA 1.052 56.866 55.803 0.018 0.000 0.840 44 Q CB -0.301 28.431 28.738 -0.011 0.000 0.898 44 Q HN 0.268 nan 8.270 nan 0.000 0.424 45 I N 0.769 121.367 120.570 0.045 0.000 2.315 45 I HA -0.190 3.987 4.170 0.011 0.000 0.248 45 I C 2.027 178.219 176.117 0.126 0.000 1.117 45 I CA 0.922 62.267 61.300 0.074 0.000 1.404 45 I CB -0.159 37.853 38.000 0.019 0.000 1.071 45 I HN 0.085 nan 8.210 nan 0.000 0.419 46 I N 0.422 121.037 120.570 0.075 0.000 2.315 46 I HA -0.230 3.946 4.170 0.011 0.000 0.248 46 I C 2.327 178.530 176.117 0.143 0.000 1.117 46 I CA 1.246 62.613 61.300 0.111 0.000 1.404 46 I CB -0.522 37.512 38.000 0.057 0.000 1.071 46 I HN 0.269 nan 8.210 nan 0.000 0.419 47 A N -0.306 122.573 122.820 0.098 0.000 2.206 47 A HA -0.086 4.240 4.320 0.011 0.000 0.211 47 A C 1.156 178.787 177.584 0.079 0.000 1.158 47 A CA 0.373 52.453 52.037 0.073 0.000 0.761 47 A CB -0.303 18.723 19.000 0.044 0.000 0.801 47 A HN 0.593 nan 8.150 nan 0.000 0.473 48 N N -1.098 117.684 118.700 0.136 0.000 2.782 48 N HA -0.159 4.588 4.740 0.011 0.000 0.251 48 N C 0.865 176.412 175.510 0.063 0.000 1.101 48 N CA 1.416 54.539 53.050 0.121 0.000 0.764 48 N CB -1.563 36.941 38.487 0.028 0.000 1.122 48 N HN 0.768 nan 8.380 nan 0.000 0.561 49 T N -3.056 111.526 114.554 0.046 0.000 3.129 49 T HA 0.330 4.687 4.350 0.011 0.000 0.251 49 T C 0.891 175.590 174.700 -0.001 0.000 1.117 49 T CA 0.714 62.822 62.100 0.015 0.000 1.034 49 T CB 0.075 68.944 68.868 0.002 0.000 0.968 49 T HN 0.199 nan 8.240 nan 0.000 0.526 50 V N -3.127 116.795 119.914 0.012 0.000 3.159 50 V HA 0.529 4.656 4.120 0.011 0.000 0.308 50 V C -0.136 175.976 176.094 0.031 0.000 1.190 50 V CA -1.037 61.244 62.300 -0.031 0.000 1.037 50 V CB 1.985 33.739 31.823 -0.115 0.000 1.060 50 V HN -0.086 nan 8.190 nan 0.000 0.437 51 D N 0.816 121.227 120.400 0.019 0.000 2.183 51 D HA 0.122 4.768 4.640 0.011 0.000 0.203 51 D C 0.189 176.680 176.300 0.319 0.000 0.969 51 D CA 2.120 56.220 54.000 0.167 0.000 0.842 51 D CB 0.199 41.127 40.800 0.214 0.000 0.957 51 D HN 0.678 nan 8.370 nan 0.000 0.484 52 F N -1.336 118.724 119.950 0.184 0.000 2.628 52 F HA 0.651 5.184 4.527 0.011 0.000 0.309 52 F C -0.272 175.630 175.800 0.169 0.000 1.108 52 F CA -1.414 56.701 58.000 0.192 0.000 0.971 52 F CB 1.206 40.366 39.000 0.268 0.000 1.279 52 F HN -0.208 nan 8.300 nan 0.000 0.441 53 G N 0.478 109.453 108.800 0.292 0.000 2.471 53 G HA2 0.785 4.752 3.960 0.011 0.000 0.332 53 G HA3 0.785 4.752 3.960 0.011 0.000 0.332 53 G C -1.803 173.294 174.900 0.329 0.000 1.176 53 G CA -0.775 44.440 45.100 0.192 0.000 0.949 53 G HN 1.248 nan 8.290 nan 0.000 0.488 54 A N -0.064 122.946 122.820 0.318 0.000 2.381 54 A HA 0.783 5.110 4.320 0.011 0.000 0.299 54 A C -0.446 177.283 177.584 0.242 0.000 1.049 54 A CA -0.486 51.769 52.037 0.364 0.000 0.715 54 A CB 1.811 21.224 19.000 0.688 0.000 1.222 54 A HN 1.311 nan 8.150 nan 0.000 0.428 55 S N 0.818 116.625 115.700 0.177 0.000 2.540 55 S HA 0.473 4.950 4.470 0.011 0.000 0.275 55 S C -0.418 174.265 174.600 0.138 0.000 1.123 55 S CA -0.580 57.696 58.200 0.126 0.000 0.907 55 S CB 1.248 64.486 63.200 0.063 0.000 1.081 55 S HN 0.600 nan 8.310 nan 0.000 0.476 56 D N 2.223 122.653 120.400 0.051 0.000 2.305 56 D HA 0.162 4.809 4.640 0.011 0.000 0.206 56 D C 0.755 177.139 176.300 0.141 0.000 0.974 56 D CA 0.438 54.415 54.000 -0.037 0.000 0.871 56 D CB 0.082 40.715 40.800 -0.277 0.000 0.947 56 D HN 0.547 nan 8.370 nan 0.000 0.516 57 A N 2.803 125.628 122.820 0.008 0.000 2.276 57 A HA 0.437 4.764 4.320 0.011 0.000 0.300 57 A C -2.294 175.134 177.584 -0.261 0.000 1.235 57 A CA -1.211 50.648 52.037 -0.297 0.000 0.867 57 A CB 0.685 19.245 19.000 -0.733 0.000 1.137 57 A HN -0.107 nan 8.150 nan 0.000 0.527 58 P HA 0.338 nan 4.420 nan 0.000 0.277 58 P C -0.795 176.272 177.300 -0.388 0.000 1.240 58 P CA -0.339 62.409 63.100 -0.587 0.000 0.798 58 P CB 0.888 32.119 31.700 -0.782 0.000 0.979 59 L N 1.589 122.608 121.223 -0.341 0.000 2.379 59 L HA 0.279 4.626 4.340 0.011 0.000 0.269 59 L C 1.166 177.925 176.870 -0.184 0.000 1.084 59 L CA 0.110 54.822 54.840 -0.214 0.000 0.802 59 L CB 0.613 42.575 42.059 -0.161 0.000 1.175 59 L HN 0.486 nan 8.230 nan 0.000 0.448 60 S N -0.084 115.544 115.700 -0.120 0.000 2.614 60 S HA 0.148 4.625 4.470 0.011 0.000 0.265 60 S C 0.649 175.208 174.600 -0.068 0.000 1.303 60 S CA -0.658 57.490 58.200 -0.086 0.000 1.000 60 S CB 0.603 63.770 63.200 -0.054 0.000 0.935 60 S HN 0.583 nan 8.310 nan 0.000 0.551 61 D N 0.751 121.121 120.400 -0.051 0.000 2.149 61 D HA -0.154 4.493 4.640 0.011 0.000 0.198 61 D C 1.702 177.995 176.300 -0.012 0.000 0.990 61 D CA 1.658 55.641 54.000 -0.028 0.000 0.839 61 D CB -0.239 40.549 40.800 -0.021 0.000 0.948 61 D HN 0.880 nan 8.370 nan 0.000 0.460 62 E N 0.548 120.740 120.200 -0.014 0.000 2.072 62 E HA -0.202 4.155 4.350 0.011 0.000 0.191 62 E C 1.907 178.505 176.600 -0.004 0.000 0.985 62 E CA 0.958 57.356 56.400 -0.004 0.000 0.801 62 E CB 0.154 29.850 29.700 -0.006 0.000 0.750 62 E HN -0.104 nan 8.360 nan 0.000 0.452 63 K N 0.746 121.136 120.400 -0.017 0.000 2.097 63 K HA -0.100 4.227 4.320 0.011 0.000 0.206 63 K C 1.988 178.582 176.600 -0.010 0.000 1.049 63 K CA 1.140 57.416 56.287 -0.018 0.000 0.933 63 K CB -0.328 32.150 32.500 -0.038 0.000 0.717 63 K HN 0.202 nan 8.250 nan 0.000 0.442 64 L N -0.242 120.972 121.223 -0.015 0.000 2.027 64 L HA -0.100 4.247 4.340 0.011 0.000 0.206 64 L C 2.463 179.357 176.870 0.040 0.000 1.074 64 L CA 1.323 56.165 54.840 0.004 0.000 0.745 64 L CB -0.673 41.386 42.059 -0.000 0.000 0.898 64 L HN 0.269 nan 8.230 nan 0.000 0.433 65 A N -0.555 122.289 122.820 0.039 0.000 1.933 65 A HA -0.246 4.081 4.320 0.011 0.000 0.218 65 A C 2.202 179.815 177.584 0.049 0.000 1.175 65 A CA 1.504 53.573 52.037 0.052 0.000 0.628 65 A CB -0.466 18.559 19.000 0.042 0.000 0.814 65 A HN 0.475 nan 8.150 nan 0.000 0.444 66 Q N -0.718 119.102 119.800 0.035 0.000 2.084 66 Q HA -0.151 4.196 4.340 0.011 0.000 0.202 66 Q C 1.361 177.389 176.000 0.048 0.000 0.978 66 Q CA 1.410 57.233 55.803 0.035 0.000 0.844 66 Q CB -0.065 28.686 28.738 0.022 0.000 0.898 66 Q HN 0.595 nan 8.270 nan 0.000 0.426 67 E N -0.977 119.253 120.200 0.049 0.000 2.479 67 E HA 0.076 4.433 4.350 0.011 0.000 0.193 67 E C 0.736 177.401 176.600 0.108 0.000 1.049 67 E CA 0.604 57.045 56.400 0.068 0.000 0.870 67 E CB 0.796 30.519 29.700 0.038 0.000 0.944 67 E HN 0.451 nan 8.360 nan 0.000 0.492 68 G N 1.826 110.690 108.800 0.105 0.000 2.246 68 G HA2 -0.281 3.686 3.960 0.011 0.000 0.273 68 G HA3 -0.281 3.686 3.960 0.011 0.000 0.273 68 G C 0.049 175.043 174.900 0.157 0.000 1.055 68 G CA 0.383 45.570 45.100 0.145 0.000 0.851 68 G HN 0.175 nan 8.290 nan 0.000 0.500 69 L N -1.233 120.052 121.223 0.103 0.000 2.334 69 L HA 0.874 5.221 4.340 0.011 0.000 0.272 69 L C 0.022 177.015 176.870 0.204 0.000 1.020 69 L CA -1.397 53.496 54.840 0.087 0.000 0.812 69 L CB 1.629 43.673 42.059 -0.024 0.000 1.264 69 L HN 0.110 nan 8.230 nan 0.000 0.439 70 F N 1.520 121.542 119.950 0.120 0.000 2.532 70 F HA 0.499 5.032 4.527 0.011 0.000 0.321 70 F C -0.439 175.514 175.800 0.254 0.000 1.089 70 F CA -0.349 57.773 58.000 0.204 0.000 0.926 70 F CB 1.761 40.917 39.000 0.260 0.000 1.168 70 F HN 0.424 nan 8.300 nan 0.000 0.459 71 Q N 6.100 125.519 119.800 -0.634 0.000 2.337 71 Q HA 0.588 4.935 4.340 0.011 0.000 0.270 71 Q C -1.980 173.825 176.000 -0.326 0.000 1.043 71 Q CA -0.778 54.822 55.803 -0.339 0.000 0.794 71 Q CB 2.017 30.593 28.738 -0.270 0.000 1.281 71 Q HN 0.628 nan 8.270 nan 0.000 0.446 72 F N 1.601 121.433 119.950 -0.197 0.000 2.601 72 F HA 0.778 5.311 4.527 0.011 0.000 0.309 72 F C -2.929 172.801 175.800 -0.117 0.000 1.089 72 F CA -2.785 55.070 58.000 -0.242 0.000 0.940 72 F CB 1.068 39.951 39.000 -0.194 0.000 1.273 72 F HN 0.300 nan 8.300 nan 0.000 0.450 73 P HA 0.269 nan 4.420 nan 0.000 0.281 73 P C -0.160 177.047 177.300 -0.155 0.000 1.249 73 P CA -0.121 62.772 63.100 -0.345 0.000 0.810 73 P CB 2.125 33.616 31.700 -0.347 0.000 1.008 74 T N -0.706 113.767 114.554 -0.135 0.000 3.138 74 T HA 0.286 4.643 4.350 0.011 0.000 0.245 74 T C 0.910 175.725 174.700 0.192 0.000 0.982 74 T CA 0.552 62.722 62.100 0.117 0.000 1.134 74 T CB -0.436 68.537 68.868 0.175 0.000 1.032 74 T HN 0.423 nan 8.240 nan 0.000 0.442 75 V N -1.286 118.684 119.914 0.094 0.000 3.181 75 V HA 0.747 4.874 4.120 0.011 0.000 0.307 75 V C -1.679 174.502 176.094 0.145 0.000 1.310 75 V CA -1.714 60.665 62.300 0.131 0.000 1.067 75 V CB 1.963 33.824 31.823 0.062 0.000 1.081 75 V HN 0.382 nan 8.190 nan 0.000 0.453 76 I N 0.961 121.670 120.570 0.231 0.000 2.436 76 I HA 0.808 4.985 4.170 0.011 0.000 0.289 76 I C 0.539 176.825 176.117 0.282 0.000 1.010 76 I CA -0.162 61.296 61.300 0.263 0.000 1.098 76 I CB 1.582 39.732 38.000 0.249 0.000 1.266 76 I HN 1.045 nan 8.210 nan 0.000 0.434 77 G N 3.387 112.330 108.800 0.239 0.000 3.176 77 G HA2 0.862 4.829 3.960 0.011 0.000 0.272 77 G HA3 0.862 4.829 3.960 0.011 0.000 0.272 77 G C -1.058 173.325 174.900 -0.862 0.000 1.349 77 G CA -0.918 43.947 45.100 -0.392 0.000 0.953 77 G HN 0.763 nan 8.290 nan 0.000 0.559 78 G N -1.739 106.187 108.800 -1.456 0.000 2.696 78 G HA2 0.562 4.529 3.960 0.011 0.000 0.295 78 G HA3 0.562 4.529 3.960 0.011 0.000 0.295 78 G C -1.536 173.130 174.900 -0.390 0.000 1.398 78 G CA -0.381 44.126 45.100 -0.989 0.000 0.920 78 G HN 0.753 nan 8.290 nan 0.000 0.492 79 V N 0.796 120.777 119.914 0.113 0.000 2.481 79 V HA 0.689 4.815 4.120 0.011 0.000 0.286 79 V C 0.592 176.905 176.094 0.366 0.000 1.042 79 V CA -0.418 62.008 62.300 0.211 0.000 0.928 79 V CB 1.056 33.050 31.823 0.286 0.000 0.986 79 V HN 1.006 nan 8.190 nan 0.000 0.462 80 V N 3.190 123.257 119.914 0.255 0.000 3.141 80 V HA 0.655 4.781 4.120 0.011 0.000 0.312 80 V C -1.101 175.173 176.094 0.300 0.000 1.157 80 V CA -1.023 61.483 62.300 0.343 0.000 1.041 80 V CB 2.422 34.314 31.823 0.116 0.000 1.071 80 V HN 0.495 nan 8.190 nan 0.000 0.441 81 L N 2.671 124.109 121.223 0.359 0.000 2.276 81 L HA 0.725 5.072 4.340 0.011 0.000 0.286 81 L C 0.579 177.618 176.870 0.282 0.000 1.024 81 L CA -0.141 54.886 54.840 0.312 0.000 0.826 81 L CB 0.605 42.883 42.059 0.366 0.000 1.211 81 L HN 1.077 nan 8.230 nan 0.000 0.422 82 A N 4.658 127.600 122.820 0.204 0.000 2.331 82 A HA 0.666 4.993 4.320 0.011 0.000 0.283 82 A C -0.072 177.590 177.584 0.130 0.000 1.142 82 A CA -0.378 51.756 52.037 0.162 0.000 0.812 82 A CB 0.839 19.903 19.000 0.107 0.000 1.074 82 A HN 0.559 nan 8.150 nan 0.000 0.497 83 V N 0.414 120.370 119.914 0.070 0.000 2.876 83 V HA 0.653 4.780 4.120 0.011 0.000 0.312 83 V C -0.524 175.536 176.094 -0.056 0.000 1.085 83 V CA -1.059 61.248 62.300 0.012 0.000 0.945 83 V CB 2.140 33.901 31.823 -0.104 0.000 1.017 83 V HN 0.775 nan 8.190 nan 0.000 0.428 84 N N 3.315 121.984 118.700 -0.051 0.000 2.898 84 N HA 0.471 5.218 4.740 0.011 0.000 0.245 84 N C -1.060 174.369 175.510 -0.136 0.000 1.185 84 N CA -0.424 52.590 53.050 -0.060 0.000 0.879 84 N CB 0.302 38.792 38.487 0.006 0.000 1.157 84 N HN 0.838 nan 8.380 nan 0.000 0.503 85 I N 3.521 123.946 120.570 -0.242 0.000 2.390 85 I HA 0.324 4.501 4.170 0.011 0.000 0.283 85 I C -1.958 174.038 176.117 -0.200 0.000 1.016 85 I CA -2.003 59.096 61.300 -0.335 0.000 1.151 85 I CB 1.717 39.337 38.000 -0.633 0.000 1.293 85 I HN 0.142 nan 8.210 nan 0.000 0.458 86 P HA -0.016 nan 4.420 nan 0.000 0.261 86 P C 0.887 178.137 177.300 -0.084 0.000 1.183 86 P CA 0.921 63.973 63.100 -0.081 0.000 0.761 86 P CB 0.914 32.588 31.700 -0.044 0.000 0.785 87 G N 1.589 110.344 108.800 -0.074 0.000 2.217 87 G HA2 -0.236 3.731 3.960 0.011 0.000 0.246 87 G HA3 -0.236 3.731 3.960 0.011 0.000 0.246 87 G C -0.284 174.569 174.900 -0.079 0.000 0.990 87 G CA -0.165 44.896 45.100 -0.065 0.000 0.627 87 G HN 0.537 nan 8.290 nan 0.000 0.522 88 L N 0.885 122.041 121.223 -0.111 0.000 2.334 88 L HA 0.746 5.093 4.340 0.011 0.000 0.275 88 L C 0.481 177.276 176.870 -0.124 0.000 1.036 88 L CA -0.556 54.210 54.840 -0.123 0.000 0.807 88 L CB 1.614 43.565 42.059 -0.179 0.000 1.231 88 L HN 0.259 nan 8.230 nan 0.000 0.438 89 K N 1.110 121.440 120.400 -0.116 0.000 2.185 89 K HA 0.431 4.758 4.320 0.011 0.000 0.240 89 K C -0.323 176.172 176.600 -0.174 0.000 0.983 89 K CA -0.635 55.575 56.287 -0.128 0.000 0.873 89 K CB 1.733 34.173 32.500 -0.101 0.000 1.118 89 K HN 0.535 nan 8.250 nan 0.000 0.441 90 S N 0.066 115.626 115.700 -0.233 0.000 2.552 90 S HA 0.218 4.695 4.470 0.011 0.000 0.289 90 S C 0.937 175.329 174.600 -0.347 0.000 1.304 90 S CA 1.532 59.487 58.200 -0.408 0.000 1.063 90 S CB -0.268 62.594 63.200 -0.564 0.000 0.848 90 S HN 0.892 nan 8.310 nan 0.000 0.499 91 G N 3.642 112.228 108.800 -0.358 0.000 2.184 91 G HA2 -0.256 3.711 3.960 0.011 0.000 0.264 91 G HA3 -0.256 3.711 3.960 0.011 0.000 0.264 91 G C 0.614 175.495 174.900 -0.032 0.000 0.975 91 G CA 0.758 45.791 45.100 -0.112 0.000 0.642 91 G HN 0.743 nan 8.290 nan 0.000 0.536 92 E N -1.009 119.153 120.200 -0.063 0.000 2.170 92 E HA 0.185 4.542 4.350 0.011 0.000 0.191 92 E C 1.154 177.755 176.600 0.000 0.000 0.981 92 E CA 0.158 56.540 56.400 -0.029 0.000 0.830 92 E CB 0.258 29.927 29.700 -0.051 0.000 0.775 92 E HN 0.447 nan 8.360 nan 0.000 0.470 93 L N 1.654 122.875 121.223 -0.003 0.000 2.349 93 L HA 0.136 4.482 4.340 0.011 0.000 0.275 93 L C -0.672 176.255 176.870 0.094 0.000 1.115 93 L CA -0.151 54.710 54.840 0.034 0.000 0.820 93 L CB 1.286 43.346 42.059 0.001 0.000 1.135 93 L HN -0.290 nan 8.230 nan 0.000 0.445 94 V N 6.473 126.450 119.914 0.106 0.000 2.513 94 V HA 0.519 4.646 4.120 0.011 0.000 0.299 94 V C -0.006 176.170 176.094 0.137 0.000 1.035 94 V CA -0.599 61.774 62.300 0.122 0.000 0.889 94 V CB 1.610 33.488 31.823 0.092 0.000 0.988 94 V HN 0.634 nan 8.190 nan 0.000 0.440 95 L N 3.869 125.179 121.223 0.146 0.000 2.371 95 L HA 0.679 5.025 4.340 0.011 0.000 0.262 95 L C -0.986 175.945 176.870 0.102 0.000 1.006 95 L CA -0.756 54.172 54.840 0.147 0.000 0.818 95 L CB 2.559 44.740 42.059 0.203 0.000 1.354 95 L HN 0.771 nan 8.230 nan 0.000 0.415 96 D N 0.185 120.635 120.400 0.084 0.000 2.449 96 D HA 0.278 4.925 4.640 0.011 0.000 0.250 96 D C 0.869 177.204 176.300 0.059 0.000 1.050 96 D CA -0.427 53.607 54.000 0.056 0.000 1.024 96 D CB 1.494 42.312 40.800 0.030 0.000 1.218 96 D HN 0.507 nan 8.370 nan 0.000 0.566 97 G N -0.174 108.645 108.800 0.033 0.000 2.418 97 G HA2 -0.324 3.643 3.960 0.011 0.000 0.217 97 G HA3 -0.324 3.643 3.960 0.011 0.000 0.217 97 G C 1.384 176.204 174.900 -0.133 0.000 1.158 97 G CA 1.322 46.379 45.100 -0.072 0.000 0.771 97 G HN 0.568 nan 8.290 nan 0.000 0.545 98 K N 0.330 120.674 120.400 -0.093 0.000 2.057 98 K HA -0.045 4.281 4.320 0.011 0.000 0.207 98 K C 2.516 179.104 176.600 -0.021 0.000 1.049 98 K CA 2.005 58.250 56.287 -0.070 0.000 0.931 98 K CB -0.707 31.766 32.500 -0.046 0.000 0.714 98 K HN 0.240 nan 8.250 nan 0.000 0.440 99 T N 1.255 115.815 114.554 0.011 0.000 2.812 99 T HA -0.083 4.274 4.350 0.011 0.000 0.264 99 T C 1.542 176.283 174.700 0.069 0.000 1.042 99 T CA 1.104 63.229 62.100 0.041 0.000 1.140 99 T CB -0.272 68.632 68.868 0.060 0.000 0.870 99 T HN 0.157 nan 8.240 nan 0.000 0.445 100 L N 1.771 123.045 121.223 0.084 0.000 2.042 100 L HA 0.056 4.403 4.340 0.011 0.000 0.210 100 L C 2.503 179.445 176.870 0.121 0.000 1.076 100 L CA 2.037 56.966 54.840 0.149 0.000 0.749 100 L CB -1.238 40.907 42.059 0.145 0.000 0.893 100 L HN 0.282 nan 8.230 nan 0.000 0.432 101 G N -1.187 107.599 108.800 -0.023 0.000 2.421 101 G HA2 -0.270 3.697 3.960 0.011 0.000 0.216 101 G HA3 -0.270 3.697 3.960 0.011 0.000 0.216 101 G C 1.273 176.264 174.900 0.152 0.000 1.171 101 G CA 0.830 45.903 45.100 -0.045 0.000 0.775 101 G HN 0.441 nan 8.290 nan 0.000 0.543 102 D N 0.533 120.996 120.400 0.105 0.000 2.178 102 D HA -0.063 4.584 4.640 0.011 0.000 0.201 102 D C 2.496 178.854 176.300 0.097 0.000 0.980 102 D CA 0.380 54.441 54.000 0.102 0.000 0.842 102 D CB -0.115 40.715 40.800 0.049 0.000 0.948 102 D HN 0.368 nan 8.370 nan 0.000 0.472 103 I N -0.099 120.524 120.570 0.089 0.000 2.179 103 I HA -0.303 3.874 4.170 0.011 0.000 0.242 103 I C 2.079 178.220 176.117 0.039 0.000 1.088 103 I CA 1.044 62.349 61.300 0.008 0.000 1.357 103 I CB -0.220 37.782 38.000 0.003 0.000 1.051 103 I HN -0.014 nan 8.210 nan 0.000 0.409 104 Y N 0.520 120.914 120.300 0.156 0.000 2.352 104 Y HA -0.134 4.423 4.550 0.012 0.000 0.292 104 Y C 2.233 178.401 175.900 0.447 0.000 1.136 104 Y CA 1.104 59.395 58.100 0.318 0.000 1.227 104 Y CB -0.274 38.364 38.460 0.297 0.000 0.991 104 Y HN 0.114 nan 8.280 nan 0.000 0.545 105 L N -1.457 120.044 121.223 0.463 0.000 2.478 105 L HA 0.050 4.397 4.340 0.011 0.000 0.223 105 L C 1.916 178.881 176.870 0.157 0.000 1.140 105 L CA 0.931 55.967 54.840 0.327 0.000 0.842 105 L CB -0.543 41.668 42.059 0.253 0.000 0.953 105 L HN 0.437 nan 8.230 nan 0.000 0.452 106 G N -0.591 108.268 108.800 0.097 0.000 2.176 106 G HA2 -0.277 3.690 3.960 0.011 0.000 0.253 106 G HA3 -0.277 3.690 3.960 0.011 0.000 0.253 106 G C 1.130 176.031 174.900 0.002 0.000 0.979 106 G CA 0.392 45.504 45.100 0.021 0.000 0.641 106 G HN 0.225 nan 8.290 nan 0.000 0.530 107 K N -0.090 120.324 120.400 0.022 0.000 2.057 107 K HA 0.101 4.428 4.320 0.011 0.000 0.207 107 K C 1.362 177.949 176.600 -0.021 0.000 1.049 107 K CA 0.867 57.158 56.287 0.008 0.000 0.931 107 K CB 0.143 32.658 32.500 0.025 0.000 0.714 107 K HN 0.538 nan 8.250 nan 0.000 0.440 108 I N 1.829 122.373 120.570 -0.043 0.000 2.321 108 I HA 0.071 4.247 4.170 0.011 0.000 0.291 108 I C 0.713 176.742 176.117 -0.146 0.000 0.998 108 I CA -0.137 61.111 61.300 -0.087 0.000 1.227 108 I CB 1.292 39.236 38.000 -0.093 0.000 1.368 108 I HN -0.039 nan 8.210 nan 0.000 0.466 109 K N 4.513 124.832 120.400 -0.136 0.000 2.360 109 K HA 0.268 4.594 4.320 0.011 0.000 0.196 109 K C -0.174 176.305 176.600 -0.202 0.000 1.049 109 K CA 0.289 56.481 56.287 -0.159 0.000 1.049 109 K CB 0.587 33.032 32.500 -0.091 0.000 0.881 109 K HN 0.397 nan 8.250 nan 0.000 0.542 110 K N -0.958 119.330 120.400 -0.188 0.000 2.375 110 K HA 0.172 4.499 4.320 0.011 0.000 0.249 110 K C -0.439 176.068 176.600 -0.155 0.000 0.942 110 K CA -0.681 55.516 56.287 -0.150 0.000 0.806 110 K CB 1.353 33.836 32.500 -0.029 0.000 1.227 110 K HN -0.029 nan 8.250 nan 0.000 0.430 111 W N 1.377 122.686 121.300 0.014 0.000 2.421 111 W HA -0.151 4.516 4.660 0.011 0.000 0.270 111 W C 1.297 177.828 176.519 0.020 0.000 1.233 111 W CA 1.008 58.365 57.345 0.019 0.000 1.226 111 W CB 0.231 29.701 29.460 0.017 0.000 1.121 111 W HN 0.678 nan 8.180 nan 0.000 0.579 112 D N -1.019 119.512 120.400 0.218 0.000 2.358 112 D HA -0.062 4.585 4.640 0.011 0.000 0.224 112 D C 0.221 176.574 176.300 0.088 0.000 1.123 112 D CA 0.010 54.095 54.000 0.142 0.000 0.833 112 D CB -0.948 39.916 40.800 0.107 0.000 0.946 112 D HN 0.030 nan 8.370 nan 0.000 0.505 113 D N 1.275 121.713 120.400 0.064 0.000 2.449 113 D HA -0.126 4.521 4.640 0.011 0.000 0.236 113 D C 0.875 177.201 176.300 0.043 0.000 1.149 113 D CA 0.135 54.152 54.000 0.029 0.000 0.878 113 D CB 1.137 41.931 40.800 -0.010 0.000 1.198 113 D HN 0.154 nan 8.370 nan 0.000 0.446 114 E N 2.154 122.372 120.200 0.030 0.000 2.171 114 E HA -0.248 4.109 4.350 0.011 0.000 0.197 114 E C 1.794 178.415 176.600 0.036 0.000 0.997 114 E CA 1.302 57.721 56.400 0.032 0.000 0.810 114 E CB -0.035 29.678 29.700 0.022 0.000 0.738 114 E HN 0.604 nan 8.360 nan 0.000 0.467 115 A N 0.465 123.305 122.820 0.032 0.000 1.972 115 A HA -0.146 4.180 4.320 0.011 0.000 0.219 115 A C 2.037 179.655 177.584 0.057 0.000 1.169 115 A CA 1.074 53.133 52.037 0.036 0.000 0.635 115 A CB -0.355 18.660 19.000 0.026 0.000 0.810 115 A HN 0.263 nan 8.150 nan 0.000 0.446 116 I N -0.745 119.871 120.570 0.076 0.000 2.400 116 I HA -0.124 4.053 4.170 0.011 0.000 0.248 116 I C 2.937 179.117 176.117 0.106 0.000 1.109 116 I CA 0.754 62.126 61.300 0.119 0.000 1.425 116 I CB -0.394 37.718 38.000 0.188 0.000 1.094 116 I HN 0.310 nan 8.210 nan 0.000 0.425 117 A N 2.051 124.924 122.820 0.089 0.000 1.892 117 A HA -0.266 4.061 4.320 0.011 0.000 0.218 117 A C 2.398 180.016 177.584 0.055 0.000 1.188 117 A CA 2.220 54.299 52.037 0.070 0.000 0.631 117 A CB -0.624 18.411 19.000 0.058 0.000 0.822 117 A HN 0.437 nan 8.150 nan 0.000 0.447 118 K N 0.165 120.594 120.400 0.049 0.000 2.211 118 K HA -0.032 4.295 4.320 0.011 0.000 0.203 118 K C 1.583 178.209 176.600 0.042 0.000 1.050 118 K CA 1.610 57.920 56.287 0.040 0.000 0.945 118 K CB -0.470 32.050 32.500 0.032 0.000 0.732 118 K HN 0.493 nan 8.250 nan 0.000 0.451 119 L N 0.897 122.153 121.223 0.054 0.000 2.418 119 L HA 0.060 4.406 4.340 0.011 0.000 0.218 119 L C 0.430 177.335 176.870 0.057 0.000 1.125 119 L CA 0.292 55.166 54.840 0.057 0.000 0.835 119 L CB -0.032 42.069 42.059 0.071 0.000 0.953 119 L HN 0.164 nan 8.230 nan 0.000 0.454 120 N N -0.561 118.174 118.700 0.059 0.000 2.765 120 N HA 0.172 4.918 4.740 0.011 0.000 0.277 120 N C -2.091 173.444 175.510 0.041 0.000 1.750 120 N CA -0.834 52.247 53.050 0.052 0.000 0.827 120 N CB 1.299 39.824 38.487 0.062 0.000 1.200 120 N HN -0.100 nan 8.380 nan 0.000 0.494 121 P HA -0.145 nan 4.420 nan 0.000 0.214 121 P C 1.639 178.953 177.300 0.023 0.000 1.169 121 P CA 1.437 64.553 63.100 0.027 0.000 0.908 121 P CB 0.214 31.928 31.700 0.023 0.000 0.791 122 G N -0.975 107.837 108.800 0.020 0.000 2.471 122 G HA2 -0.096 3.870 3.960 0.011 0.000 0.219 122 G HA3 -0.096 3.870 3.960 0.011 0.000 0.219 122 G C 0.566 175.474 174.900 0.013 0.000 1.125 122 G CA 0.075 45.184 45.100 0.015 0.000 0.775 122 G HN 0.190 nan 8.290 nan 0.000 0.548 123 L N 0.705 121.939 121.223 0.017 0.000 2.439 123 L HA 0.233 4.579 4.340 0.011 0.000 0.269 123 L C 0.055 176.935 176.870 0.018 0.000 1.179 123 L CA -0.180 54.669 54.840 0.014 0.000 0.828 123 L CB 0.881 42.950 42.059 0.017 0.000 1.106 123 L HN -0.063 nan 8.230 nan 0.000 0.467 124 K N 5.129 125.534 120.400 0.010 0.000 2.419 124 K HA 0.416 4.743 4.320 0.011 0.000 0.244 124 K C -0.796 175.812 176.600 0.015 0.000 1.045 124 K CA -0.341 55.955 56.287 0.014 0.000 1.004 124 K CB 0.833 33.337 32.500 0.007 0.000 1.376 124 K HN 0.414 nan 8.250 nan 0.000 0.460 125 L N 4.700 125.945 121.223 0.037 0.000 2.349 125 L HA 0.318 4.665 4.340 0.011 0.000 0.275 125 L C -1.559 175.351 176.870 0.068 0.000 1.115 125 L CA -1.667 53.206 54.840 0.054 0.000 0.820 125 L CB 0.214 42.341 42.059 0.113 0.000 1.135 125 L HN 0.286 nan 8.230 nan 0.000 0.445 126 P HA 0.012 nan 4.420 nan 0.000 0.274 126 P C -0.363 177.010 177.300 0.123 0.000 1.237 126 P CA -0.500 62.643 63.100 0.072 0.000 0.793 126 P CB 1.179 32.906 31.700 0.045 0.000 0.977 127 S N 0.414 116.170 115.700 0.093 0.000 3.513 127 S HA 0.081 4.558 4.470 0.011 0.000 0.209 127 S C 0.285 174.946 174.600 0.103 0.000 1.446 127 S CA -0.388 57.868 58.200 0.093 0.000 1.150 127 S CB -1.155 62.081 63.200 0.059 0.000 1.266 127 S HN 0.425 nan 8.310 nan 0.000 0.502 128 Q N 1.904 121.803 119.800 0.166 0.000 2.230 128 Q HA 0.406 4.753 4.340 0.011 0.000 0.253 128 Q C -0.597 175.522 176.000 0.197 0.000 0.919 128 Q CA -0.401 55.516 55.803 0.189 0.000 0.908 128 Q CB 0.738 29.619 28.738 0.238 0.000 1.245 128 Q HN 0.534 nan 8.270 nan 0.000 0.437 129 N N 2.522 121.287 118.700 0.109 0.000 2.530 129 N HA 0.296 5.043 4.740 0.011 0.000 0.273 129 N C -0.790 174.716 175.510 -0.007 0.000 1.173 129 N CA -0.235 52.822 53.050 0.012 0.000 0.967 129 N CB 0.750 39.236 38.487 -0.001 0.000 1.109 129 N HN 0.526 nan 8.380 nan 0.000 0.453 130 I N 1.388 121.825 120.570 -0.221 0.000 2.441 130 I HA 0.265 4.442 4.170 0.011 0.000 0.287 130 I C 0.178 176.211 176.117 -0.141 0.000 1.049 130 I CA -0.365 60.750 61.300 -0.308 0.000 1.381 130 I CB 0.860 38.453 38.000 -0.678 0.000 1.409 130 I HN 0.499 nan 8.210 nan 0.000 0.523 131 A N 7.045 129.838 122.820 -0.045 0.000 2.316 131 A HA 0.564 4.891 4.320 0.011 0.000 0.324 131 A C -0.456 177.035 177.584 -0.156 0.000 1.375 131 A CA -0.487 51.496 52.037 -0.090 0.000 0.882 131 A CB 0.484 19.455 19.000 -0.049 0.000 1.152 131 A HN 0.461 nan 8.150 nan 0.000 0.512 132 V N 3.678 123.451 119.914 -0.235 0.000 2.488 132 V HA 0.251 4.378 4.120 0.011 0.000 0.277 132 V C 0.141 176.035 176.094 -0.334 0.000 1.046 132 V CA -0.015 62.081 62.300 -0.341 0.000 0.986 132 V CB 1.224 32.752 31.823 -0.492 0.000 0.989 132 V HN 0.589 nan 8.190 nan 0.000 0.475 133 V N 6.682 126.411 119.914 -0.307 0.000 2.513 133 V HA 0.805 4.932 4.120 0.011 0.000 0.299 133 V C -0.054 175.870 176.094 -0.283 0.000 1.035 133 V CA -0.750 61.320 62.300 -0.384 0.000 0.889 133 V CB 1.856 33.422 31.823 -0.428 0.000 0.988 133 V HN 1.093 nan 8.190 nan 0.000 0.440 134 R N 3.062 123.328 120.500 -0.390 0.000 2.846 134 R HA 0.675 5.022 4.340 0.011 0.000 0.263 134 R C -0.922 175.081 176.300 -0.496 0.000 1.080 134 R CA -1.050 54.726 56.100 -0.540 0.000 0.961 134 R CB 0.699 30.456 30.300 -0.905 0.000 1.231 134 R HN 0.359 nan 8.270 nan 0.000 0.465 135 R N 0.012 120.272 120.500 -0.400 0.000 2.438 135 R HA 0.398 4.745 4.340 0.011 0.000 0.287 135 R C 0.385 176.656 176.300 -0.048 0.000 1.077 135 R CA 0.308 56.320 56.100 -0.147 0.000 1.034 135 R CB 1.268 31.595 30.300 0.046 0.000 0.993 135 R HN 0.910 nan 8.270 nan 0.000 0.459 136 A N 2.530 125.351 122.820 0.001 0.000 2.030 136 A HA -0.047 4.280 4.320 0.011 0.000 0.215 136 A C 0.498 178.146 177.584 0.107 0.000 1.164 136 A CA 0.703 52.776 52.037 0.059 0.000 0.697 136 A CB -0.029 19.001 19.000 0.049 0.000 0.827 136 A HN 0.774 nan 8.150 nan 0.000 0.457 137 D N -0.547 119.913 120.400 0.099 0.000 2.332 137 D HA 0.407 5.054 4.640 0.011 0.000 0.252 137 D C 0.401 176.794 176.300 0.155 0.000 1.050 137 D CA -0.166 53.900 54.000 0.110 0.000 0.970 137 D CB 0.866 41.710 40.800 0.074 0.000 1.141 137 D HN 0.046 nan 8.370 nan 0.000 0.485 138 G N -0.469 108.415 108.800 0.141 0.000 2.299 138 G HA2 0.360 4.327 3.960 0.011 0.000 0.256 138 G HA3 0.360 4.327 3.960 0.011 0.000 0.256 138 G C -0.178 174.819 174.900 0.163 0.000 1.259 138 G CA -0.131 45.063 45.100 0.157 0.000 0.943 138 G HN 0.445 nan 8.290 nan 0.000 0.479 139 S N 1.126 116.956 115.700 0.218 0.000 2.541 139 S HA 0.611 5.088 4.470 0.011 0.000 0.280 139 S C 1.274 176.029 174.600 0.257 0.000 1.112 139 S CA 0.113 58.448 58.200 0.224 0.000 0.925 139 S CB 1.680 65.036 63.200 0.260 0.000 1.067 139 S HN 0.800 nan 8.310 nan 0.000 0.479 140 G N 2.429 111.355 108.800 0.210 0.000 2.421 140 G HA2 -0.070 3.897 3.960 0.011 0.000 0.217 140 G HA3 -0.070 3.897 3.960 0.011 0.000 0.217 140 G C 0.670 175.742 174.900 0.286 0.000 1.143 140 G CA 0.897 46.123 45.100 0.209 0.000 0.784 140 G HN 0.775 nan 8.290 nan 0.000 0.541 141 D N 0.427 121.009 120.400 0.303 0.000 2.117 141 D HA -0.054 4.593 4.640 0.011 0.000 0.197 141 D C 2.771 179.294 176.300 0.372 0.000 0.987 141 D CA 1.284 55.508 54.000 0.373 0.000 0.829 141 D CB 0.071 41.119 40.800 0.413 0.000 0.961 141 D HN 0.229 nan 8.370 nan 0.000 0.460 142 S N -0.322 115.648 115.700 0.449 0.000 2.368 142 S HA -0.154 4.323 4.470 0.011 0.000 0.225 142 S C 1.585 176.392 174.600 0.345 0.000 1.030 142 S CA 0.478 58.947 58.200 0.448 0.000 0.999 142 S CB -0.329 63.235 63.200 0.607 0.000 0.844 142 S HN 0.274 nan 8.310 nan 0.000 0.459 143 F N 2.581 122.651 119.950 0.201 0.000 2.046 143 F HA -0.161 4.373 4.527 0.012 0.000 0.297 143 F C 2.209 178.073 175.800 0.107 0.000 1.123 143 F CA 1.252 59.331 58.000 0.132 0.000 1.199 143 F CB -0.853 38.208 39.000 0.102 0.000 0.972 143 F HN -0.037 nan 8.300 nan 0.000 0.474 144 V N 0.155 120.130 119.914 0.102 0.000 2.287 144 V HA -0.327 3.800 4.120 0.011 0.000 0.248 144 V C 2.269 178.354 176.094 -0.016 0.000 1.053 144 V CA 2.248 64.552 62.300 0.007 0.000 1.027 144 V CB -1.048 30.873 31.823 0.164 0.000 0.646 144 V HN 0.479 nan 8.190 nan 0.000 0.447 145 F N 1.866 121.720 119.950 -0.159 0.000 2.146 145 F HA -0.204 4.329 4.527 0.011 0.000 0.298 145 F C 2.678 178.292 175.800 -0.311 0.000 1.096 145 F CA 2.111 59.940 58.000 -0.284 0.000 1.275 145 F CB -0.661 37.973 39.000 -0.609 0.000 1.008 145 F HN 0.312 nan 8.300 nan 0.000 0.480 146 T N -2.971 111.445 114.554 -0.230 0.000 2.951 146 T HA -0.102 4.255 4.350 0.011 0.000 0.268 146 T C 2.163 176.672 174.700 -0.318 0.000 1.073 146 T CA 1.290 63.206 62.100 -0.307 0.000 1.134 146 T CB -0.755 68.123 68.868 0.018 0.000 0.884 146 T HN 0.222 nan 8.240 nan 0.000 0.479 147 S N 0.703 116.179 115.700 -0.373 0.000 2.368 147 S HA -0.040 4.437 4.470 0.011 0.000 0.225 147 S C 1.563 176.009 174.600 -0.257 0.000 1.030 147 S CA 1.148 59.128 58.200 -0.368 0.000 0.999 147 S CB -0.631 62.269 63.200 -0.500 0.000 0.844 147 S HN 0.661 nan 8.310 nan 0.000 0.459 148 Y N 2.430 122.504 120.300 -0.376 0.000 2.089 148 Y HA -0.112 4.445 4.550 0.011 0.000 0.282 148 Y C 1.932 177.569 175.900 -0.438 0.000 1.139 148 Y CA 1.358 59.238 58.100 -0.367 0.000 1.123 148 Y CB -0.668 37.567 38.460 -0.375 0.000 0.980 148 Y HN 0.130 nan 8.280 nan 0.000 0.493 149 L N -0.172 120.591 121.223 -0.766 0.000 2.042 149 L HA -0.264 4.083 4.340 0.011 0.000 0.210 149 L C 2.730 179.262 176.870 -0.563 0.000 1.076 149 L CA 1.308 55.591 54.840 -0.928 0.000 0.749 149 L CB -1.113 40.045 42.059 -1.500 0.000 0.893 149 L HN 0.385 nan 8.230 nan 0.000 0.432 150 A N -0.098 122.526 122.820 -0.326 0.000 2.019 150 A HA -0.188 4.139 4.320 0.011 0.000 0.219 150 A C 2.290 179.773 177.584 -0.167 0.000 1.164 150 A CA 1.435 53.426 52.037 -0.077 0.000 0.644 150 A CB -0.266 18.729 19.000 -0.010 0.000 0.805 150 A HN 0.360 nan 8.150 nan 0.000 0.449 151 K N -0.452 119.782 120.400 -0.276 0.000 2.167 151 K HA -0.022 4.305 4.320 0.011 0.000 0.203 151 K C 1.629 178.059 176.600 -0.284 0.000 1.052 151 K CA 1.457 57.594 56.287 -0.250 0.000 0.956 151 K CB -0.067 32.277 32.500 -0.259 0.000 0.735 151 K HN 0.537 nan 8.250 nan 0.000 0.451 152 V N -2.201 117.460 119.914 -0.423 0.000 3.661 152 V HA 0.176 4.303 4.120 0.011 0.000 0.271 152 V C 0.236 176.183 176.094 -0.246 0.000 1.315 152 V CA -0.211 61.867 62.300 -0.370 0.000 1.072 152 V CB 0.003 31.487 31.823 -0.565 0.000 0.830 152 V HN 0.116 nan 8.190 nan 0.000 0.443 153 N N 1.201 119.776 118.700 -0.209 0.000 2.531 153 N HA 0.221 4.968 4.740 0.011 0.000 0.268 153 N C 0.571 176.073 175.510 -0.013 0.000 1.023 153 N CA -0.053 52.945 53.050 -0.087 0.000 0.896 153 N CB 2.315 40.764 38.487 -0.062 0.000 1.233 153 N HN 0.425 nan 8.380 nan 0.000 0.512 154 E N 2.227 122.413 120.200 -0.024 0.000 2.118 154 E HA -0.215 4.142 4.350 0.011 0.000 0.195 154 E C 1.068 177.667 176.600 -0.000 0.000 0.992 154 E CA 1.254 57.643 56.400 -0.019 0.000 0.804 154 E CB 0.283 29.965 29.700 -0.029 0.000 0.741 154 E HN 0.726 nan 8.360 nan 0.000 0.458 155 E N -0.077 120.134 120.200 0.018 0.000 2.106 155 E HA -0.196 4.161 4.350 0.011 0.000 0.192 155 E C 1.778 178.382 176.600 0.007 0.000 0.984 155 E CA 0.985 57.389 56.400 0.008 0.000 0.806 155 E CB -0.290 29.423 29.700 0.023 0.000 0.750 155 E HN 0.478 nan 8.360 nan 0.000 0.458 156 W N 2.123 123.366 121.300 -0.095 0.000 2.355 156 W HA -0.182 4.484 4.660 0.011 0.000 0.309 156 W C 2.041 178.481 176.519 -0.133 0.000 1.206 156 W CA 1.616 58.892 57.345 -0.115 0.000 1.284 156 W CB -0.281 29.089 29.460 -0.150 0.000 1.145 156 W HN 0.021 nan 8.180 nan 0.000 0.502 157 K N 0.354 120.814 120.400 0.100 0.000 2.074 157 K HA -0.237 4.090 4.320 0.011 0.000 0.209 157 K C 1.606 178.150 176.600 -0.094 0.000 1.048 157 K CA 1.972 58.264 56.287 0.009 0.000 0.926 157 K CB -0.355 32.140 32.500 -0.008 0.000 0.713 157 K HN 0.033 nan 8.250 nan 0.000 0.444 158 N N 0.446 119.087 118.700 -0.098 0.000 2.376 158 N HA -0.049 4.698 4.740 0.011 0.000 0.177 158 N C 1.049 176.462 175.510 -0.162 0.000 1.024 158 N CA 0.786 53.769 53.050 -0.112 0.000 0.893 158 N CB -0.015 38.424 38.487 -0.079 0.000 0.980 158 N HN 0.315 nan 8.380 nan 0.000 0.439 159 N N -0.179 118.381 118.700 -0.233 0.000 2.368 159 N HA -0.001 4.745 4.740 0.011 0.000 0.178 159 N C 1.496 176.764 175.510 -0.403 0.000 1.076 159 N CA 0.342 53.229 53.050 -0.271 0.000 0.889 159 N CB 1.170 39.520 38.487 -0.229 0.000 1.040 159 N HN 0.106 nan 8.380 nan 0.000 0.463 160 V N -1.055 118.472 119.914 -0.645 0.000 3.371 160 V HA 0.432 4.559 4.120 0.011 0.000 0.246 160 V C 0.874 176.623 176.094 -0.574 0.000 1.303 160 V CA 1.157 62.989 62.300 -0.780 0.000 1.156 160 V CB 0.113 31.141 31.823 -1.324 0.000 0.929 160 V HN 0.301 nan 8.190 nan 0.000 0.459 161 G N 0.742 109.248 108.800 -0.490 0.000 2.642 161 G HA2 -0.135 3.832 3.960 0.011 0.000 0.231 161 G HA3 -0.135 3.832 3.960 0.011 0.000 0.231 161 G C -0.180 174.702 174.900 -0.030 0.000 1.338 161 G CA -0.083 44.904 45.100 -0.188 0.000 0.883 161 G HN 0.930 nan 8.290 nan 0.000 0.570 162 T N 0.310 114.857 114.554 -0.012 0.000 2.885 162 T HA 0.878 5.235 4.350 0.011 0.000 0.285 162 T C 0.530 175.271 174.700 0.068 0.000 1.019 162 T CA 0.825 62.930 62.100 0.008 0.000 1.010 162 T CB 1.628 70.457 68.868 -0.065 0.000 1.022 162 T HN 2.326 nan 8.240 nan 0.000 0.466 163 G N 0.208 109.100 108.800 0.153 0.000 2.328 163 G HA2 0.323 4.290 3.960 0.011 0.000 0.299 163 G HA3 0.323 4.290 3.960 0.011 0.000 0.299 163 G C 0.440 175.549 174.900 0.349 0.000 1.435 163 G CA -0.515 44.752 45.100 0.278 0.000 0.865 163 G HN 0.464 nan 8.290 nan 0.000 0.601 164 S N -0.932 114.958 115.700 0.316 0.000 2.428 164 S HA 0.173 4.650 4.470 0.011 0.000 0.230 164 S C 0.964 175.740 174.600 0.295 0.000 1.014 164 S CA 1.605 59.980 58.200 0.292 0.000 0.957 164 S CB 0.003 63.305 63.200 0.170 0.000 0.784 164 S HN 0.773 nan 8.310 nan 0.000 0.499 165 T N 1.418 116.110 114.554 0.229 0.000 2.916 165 T HA 0.630 4.987 4.350 0.011 0.000 0.298 165 T C -0.718 174.037 174.700 0.091 0.000 1.031 165 T CA -0.624 61.617 62.100 0.235 0.000 0.993 165 T CB 1.978 70.955 68.868 0.181 0.000 1.045 165 T HN 0.102 nan 8.240 nan 0.000 0.454 166 V N 0.021 119.914 119.914 -0.035 0.000 3.202 166 V HA 0.698 4.825 4.120 0.011 0.000 0.306 166 V C -0.873 175.020 176.094 -0.336 0.000 1.283 166 V CA -1.358 60.773 62.300 -0.282 0.000 1.065 166 V CB 2.197 33.699 31.823 -0.535 0.000 1.079 166 V HN 0.762 nan 8.190 nan 0.000 0.448 167 K N 1.410 121.627 120.400 -0.305 0.000 2.219 167 K HA 0.263 4.590 4.320 0.011 0.000 0.280 167 K C -1.219 175.247 176.600 -0.223 0.000 1.104 167 K CA -0.405 55.785 56.287 -0.162 0.000 0.925 167 K CB 0.161 32.589 32.500 -0.120 0.000 1.261 167 K HN 0.723 nan 8.250 nan 0.000 0.445 168 W N 5.594 126.939 121.300 0.075 0.000 2.308 168 W HA 0.114 4.781 4.660 0.011 0.000 0.324 168 W C -1.330 175.230 176.519 0.069 0.000 1.387 168 W CA -1.693 55.734 57.345 0.137 0.000 1.250 168 W CB 0.368 29.962 29.460 0.223 0.000 1.257 168 W HN 0.613 nan 8.180 nan 0.000 0.554 169 P HA -0.095 nan 4.420 nan 0.000 0.218 169 P C -0.383 177.019 177.300 0.170 0.000 1.149 169 P CA 1.564 64.739 63.100 0.124 0.000 0.817 169 P CB 0.151 31.909 31.700 0.096 0.000 0.785 170 I N -7.053 113.670 120.570 0.254 0.000 3.099 170 I HA 0.739 4.916 4.170 0.011 0.000 0.308 170 I C -0.523 175.668 176.117 0.123 0.000 1.405 170 I CA -1.070 60.317 61.300 0.144 0.000 0.953 170 I CB 1.465 39.500 38.000 0.059 0.000 1.324 170 I HN -0.020 nan 8.210 nan 0.000 0.495 171 G N 1.443 110.246 108.800 0.005 0.000 2.484 171 G HA2 0.156 4.123 3.960 0.011 0.000 0.685 171 G HA3 0.156 4.123 3.960 0.011 0.000 0.685 171 G C -1.525 173.304 174.900 -0.117 0.000 1.294 171 G CA -1.117 43.923 45.100 -0.100 0.000 0.879 171 G HN 0.734 nan 8.290 nan 0.000 0.646 172 L N 0.745 121.826 121.223 -0.236 0.000 2.334 172 L HA 0.670 5.017 4.340 0.011 0.000 0.277 172 L C 1.329 178.071 176.870 -0.212 0.000 1.075 172 L CA -0.316 54.386 54.840 -0.229 0.000 0.804 172 L CB 1.479 43.229 42.059 -0.515 0.000 1.174 172 L HN 0.904 nan 8.230 nan 0.000 0.438 173 G N 0.786 109.578 108.800 -0.012 0.000 2.348 173 G HA2 0.563 4.530 3.960 0.011 0.000 0.312 173 G HA3 0.563 4.530 3.960 0.011 0.000 0.312 173 G C -0.343 174.652 174.900 0.158 0.000 1.126 173 G CA -0.325 44.775 45.100 -0.000 0.000 0.865 173 G HN 0.737 nan 8.290 nan 0.000 0.474 174 G N 0.784 109.626 108.800 0.070 0.000 2.461 174 G HA2 0.532 4.499 3.960 0.011 0.000 0.323 174 G HA3 0.532 4.499 3.960 0.011 0.000 0.323 174 G C -0.583 174.322 174.900 0.009 0.000 1.229 174 G CA -0.732 44.442 45.100 0.124 0.000 0.941 174 G HN 0.623 nan 8.290 nan 0.000 0.477 175 K N 1.864 122.265 120.400 0.003 0.000 2.227 175 K HA 0.548 4.874 4.320 0.011 0.000 0.280 175 K C 0.698 177.279 176.600 -0.032 0.000 1.041 175 K CA 0.561 56.844 56.287 -0.007 0.000 0.905 175 K CB 0.501 33.000 32.500 -0.001 0.000 1.068 175 K HN 1.318 nan 8.250 nan 0.000 0.470 176 G N 3.326 112.103 108.800 -0.037 0.000 2.860 176 G HA2 -0.266 3.701 3.960 0.011 0.000 0.553 176 G HA3 -0.266 3.701 3.960 0.011 0.000 0.553 176 G C 0.331 175.128 174.900 -0.171 0.000 1.439 176 G CA -0.262 44.796 45.100 -0.069 0.000 0.879 176 G HN 0.791 nan 8.290 nan 0.000 0.545 177 N N 0.300 118.811 118.700 -0.316 0.000 2.188 177 N HA -0.107 4.639 4.740 0.011 0.000 0.184 177 N C 1.851 177.084 175.510 -0.461 0.000 1.018 177 N CA 1.973 54.665 53.050 -0.597 0.000 0.858 177 N CB -0.237 37.425 38.487 -1.375 0.000 0.989 177 N HN 0.654 nan 8.380 nan 0.000 0.426 178 D N 0.020 120.258 120.400 -0.269 0.000 2.116 178 D HA -0.130 4.516 4.640 0.011 0.000 0.193 178 D C 1.960 178.238 176.300 -0.037 0.000 0.998 178 D CA 1.413 55.404 54.000 -0.014 0.000 0.836 178 D CB -0.820 40.010 40.800 0.051 0.000 0.951 178 D HN 0.271 nan 8.370 nan 0.000 0.449 179 G N 0.543 109.306 108.800 -0.062 0.000 2.421 179 G HA2 -0.220 3.747 3.960 0.011 0.000 0.216 179 G HA3 -0.220 3.747 3.960 0.011 0.000 0.216 179 G C 1.679 176.580 174.900 0.002 0.000 1.171 179 G CA 0.489 45.565 45.100 -0.040 0.000 0.775 179 G HN 0.251 nan 8.290 nan 0.000 0.543 180 I N 1.257 121.794 120.570 -0.056 0.000 2.202 180 I HA -0.163 4.014 4.170 0.011 0.000 0.242 180 I C 3.320 179.439 176.117 0.003 0.000 1.091 180 I CA 0.927 62.196 61.300 -0.052 0.000 1.368 180 I CB -0.267 37.582 38.000 -0.251 0.000 1.058 180 I HN 0.261 nan 8.210 nan 0.000 0.410 181 A N 0.827 123.631 122.820 -0.026 0.000 1.908 181 A HA -0.217 4.110 4.320 0.011 0.000 0.218 181 A C 2.520 180.131 177.584 0.045 0.000 1.181 181 A CA 2.038 54.088 52.037 0.022 0.000 0.627 181 A CB -0.789 18.244 19.000 0.055 0.000 0.818 181 A HN 0.457 nan 8.150 nan 0.000 0.445 182 A N -1.590 121.248 122.820 0.031 0.000 1.930 182 A HA 0.039 4.366 4.320 0.011 0.000 0.217 182 A C 1.984 179.592 177.584 0.040 0.000 1.175 182 A CA 1.486 53.527 52.037 0.007 0.000 0.627 182 A CB -0.641 18.330 19.000 -0.049 0.000 0.815 182 A HN 0.455 nan 8.150 nan 0.000 0.443 183 F N 0.402 120.327 119.950 -0.041 0.000 2.102 183 F HA -0.134 4.399 4.527 0.011 0.000 0.298 183 F C 2.501 178.286 175.800 -0.026 0.000 1.105 183 F CA 1.426 59.403 58.000 -0.039 0.000 1.239 183 F CB -0.587 38.377 39.000 -0.060 0.000 0.991 183 F HN 0.034 nan 8.300 nan 0.000 0.474 184 V N -0.375 119.671 119.914 0.219 0.000 2.407 184 V HA -0.328 3.798 4.120 0.011 0.000 0.248 184 V C 2.349 178.496 176.094 0.088 0.000 1.055 184 V CA 2.046 64.413 62.300 0.112 0.000 1.049 184 V CB -0.702 31.160 31.823 0.064 0.000 0.662 184 V HN 0.363 nan 8.190 nan 0.000 0.455 185 Q N 0.070 119.915 119.800 0.075 0.000 2.124 185 Q HA -0.209 4.138 4.340 0.011 0.000 0.202 185 Q C 2.351 178.377 176.000 0.044 0.000 0.977 185 Q CA 1.777 57.606 55.803 0.042 0.000 0.850 185 Q CB -0.008 28.746 28.738 0.027 0.000 0.901 185 Q HN 0.768 nan 8.270 nan 0.000 0.429 186 R N -1.074 119.467 120.500 0.068 0.000 2.312 186 R HA 0.181 4.528 4.340 0.011 0.000 0.205 186 R C -0.102 176.253 176.300 0.091 0.000 0.904 186 R CA -0.044 56.091 56.100 0.059 0.000 1.052 186 R CB 0.259 30.575 30.300 0.026 0.000 1.014 186 R HN 0.075 nan 8.270 nan 0.000 0.503 187 L N 2.946 124.245 121.223 0.126 0.000 2.295 187 L HA 0.500 4.847 4.340 0.011 0.000 0.281 187 L C -2.485 174.436 176.870 0.084 0.000 1.018 187 L CA -2.586 52.326 54.840 0.121 0.000 0.841 187 L CB 2.286 44.444 42.059 0.165 0.000 1.218 187 L HN -0.062 nan 8.230 nan 0.000 0.424 188 P HA 0.191 nan 4.420 nan 0.000 0.271 188 P C 0.581 177.940 177.300 0.099 0.000 1.226 188 P CA 0.431 63.566 63.100 0.058 0.000 0.765 188 P CB 1.028 32.755 31.700 0.044 0.000 0.835 189 G N 2.215 111.090 108.800 0.125 0.000 2.179 189 G HA2 -0.118 3.849 3.960 0.011 0.000 0.220 189 G HA3 -0.118 3.849 3.960 0.011 0.000 0.220 189 G C 0.405 175.541 174.900 0.392 0.000 0.990 189 G CA -0.106 45.187 45.100 0.321 0.000 0.646 189 G HN 0.803 nan 8.290 nan 0.000 0.517 190 A N -0.144 122.793 122.820 0.196 0.000 2.386 190 A HA 0.740 5.067 4.320 0.011 0.000 0.248 190 A C 0.164 177.886 177.584 0.230 0.000 1.082 190 A CA 0.650 52.774 52.037 0.145 0.000 0.789 190 A CB 0.639 19.672 19.000 0.054 0.000 1.025 190 A HN 1.503 nan 8.150 nan 0.000 0.490 191 I N 0.797 121.479 120.570 0.186 0.000 2.571 191 I HA 0.681 4.858 4.170 0.011 0.000 0.289 191 I C -0.064 176.137 176.117 0.140 0.000 1.115 191 I CA -0.164 61.285 61.300 0.248 0.000 1.045 191 I CB 1.929 40.181 38.000 0.419 0.000 1.238 191 I HN 0.808 nan 8.210 nan 0.000 0.424 192 G N 5.386 114.262 108.800 0.128 0.000 2.690 192 G HA2 0.508 4.475 3.960 0.011 0.000 0.293 192 G HA3 0.508 4.475 3.960 0.011 0.000 0.293 192 G C -2.002 172.893 174.900 -0.008 0.000 1.399 192 G CA -0.602 44.500 45.100 0.003 0.000 0.890 192 G HN 0.615 nan 8.290 nan 0.000 0.485 193 Y N 0.148 120.328 120.300 -0.200 0.000 2.326 193 Y HA 0.713 5.270 4.550 0.011 0.000 0.337 193 Y C 0.088 175.878 175.900 -0.183 0.000 1.023 193 Y CA -1.638 56.283 58.100 -0.297 0.000 1.143 193 Y CB 1.251 39.194 38.460 -0.863 0.000 1.183 193 Y HN 0.520 nan 8.280 nan 0.000 0.485 194 V N 0.010 119.911 119.914 -0.021 0.000 3.102 194 V HA 0.524 4.651 4.120 0.011 0.000 0.312 194 V C -0.283 175.816 176.094 0.008 0.000 1.135 194 V CA -1.288 60.971 62.300 -0.069 0.000 1.022 194 V CB 1.974 33.750 31.823 -0.079 0.000 1.056 194 V HN 0.836 nan 8.190 nan 0.000 0.436 195 E N 0.575 120.759 120.200 -0.027 0.000 2.398 195 E HA 0.057 4.414 4.350 0.011 0.000 0.263 195 E C 0.346 176.907 176.600 -0.066 0.000 1.046 195 E CA 0.011 56.335 56.400 -0.126 0.000 0.908 195 E CB 0.822 30.341 29.700 -0.301 0.000 0.963 195 E HN 0.865 nan 8.360 nan 0.000 0.431 196 Y N 4.082 124.160 120.300 -0.370 0.000 2.102 196 Y HA -0.342 4.214 4.550 0.011 0.000 0.280 196 Y C 1.984 177.715 175.900 -0.281 0.000 1.178 196 Y CA 2.672 60.568 58.100 -0.341 0.000 1.146 196 Y CB -0.525 37.723 38.460 -0.354 0.000 0.968 196 Y HN 0.649 nan 8.280 nan 0.000 0.504 197 A N -0.850 121.727 122.820 -0.405 0.000 1.986 197 A HA -0.256 4.071 4.320 0.011 0.000 0.220 197 A C 1.985 179.313 177.584 -0.427 0.000 1.171 197 A CA 1.981 53.727 52.037 -0.485 0.000 0.640 197 A CB -1.419 17.306 19.000 -0.458 0.000 0.811 197 A HN 0.681 nan 8.150 nan 0.000 0.451 198 Y N -0.497 119.649 120.300 -0.257 0.000 2.373 198 Y HA 0.050 4.607 4.550 0.011 0.000 0.293 198 Y C 2.786 178.584 175.900 -0.171 0.000 1.129 198 Y CA 0.674 58.672 58.100 -0.170 0.000 1.226 198 Y CB -0.367 38.023 38.460 -0.116 0.000 1.000 198 Y HN 0.336 nan 8.280 nan 0.000 0.549 199 A N 0.190 122.961 122.820 -0.081 0.000 1.854 199 A HA -0.177 4.150 4.320 0.011 0.000 0.214 199 A C 2.179 179.685 177.584 -0.130 0.000 1.192 199 A CA 1.726 53.726 52.037 -0.062 0.000 0.611 199 A CB -0.575 18.415 19.000 -0.017 0.000 0.832 199 A HN 0.359 nan 8.150 nan 0.000 0.442 200 K N -0.936 119.249 120.400 -0.359 0.000 2.009 200 K HA -0.237 4.090 4.320 0.011 0.000 0.210 200 K C 2.202 178.687 176.600 -0.191 0.000 1.049 200 K CA 1.913 58.007 56.287 -0.321 0.000 0.929 200 K CB -0.179 31.970 32.500 -0.585 0.000 0.714 200 K HN 0.345 nan 8.250 nan 0.000 0.440 201 Q N 0.431 120.105 119.800 -0.209 0.000 2.291 201 Q HA -0.015 4.332 4.340 0.011 0.000 0.205 201 Q C 0.997 176.941 176.000 -0.092 0.000 0.970 201 Q CA 1.106 56.819 55.803 -0.150 0.000 0.876 201 Q CB 0.109 28.733 28.738 -0.191 0.000 0.935 201 Q HN 0.332 nan 8.270 nan 0.000 0.455 202 N N 0.197 118.856 118.700 -0.069 0.000 2.280 202 N HA 0.037 4.784 4.740 0.011 0.000 0.192 202 N C -0.502 174.991 175.510 -0.027 0.000 1.109 202 N CA 0.072 53.104 53.050 -0.030 0.000 0.855 202 N CB 0.445 38.935 38.487 0.005 0.000 0.974 202 N HN 0.188 nan 8.380 nan 0.000 0.482 203 N N 0.708 119.384 118.700 -0.040 0.000 2.747 203 N HA -0.165 4.582 4.740 0.011 0.000 0.249 203 N C -0.709 174.786 175.510 -0.025 0.000 1.107 203 N CA 0.560 53.589 53.050 -0.034 0.000 0.707 203 N CB -1.537 36.929 38.487 -0.034 0.000 1.054 203 N HN 0.357 nan 8.380 nan 0.000 0.555 204 L N 0.304 121.525 121.223 -0.003 0.000 2.375 204 L HA 0.581 4.928 4.340 0.011 0.000 0.271 204 L C 1.221 178.090 176.870 -0.001 0.000 1.107 204 L CA -0.624 54.222 54.840 0.010 0.000 0.806 204 L CB 0.956 43.041 42.059 0.043 0.000 1.146 204 L HN 0.118 nan 8.230 nan 0.000 0.447 205 A N 2.490 125.274 122.820 -0.061 0.000 2.371 205 A HA 0.521 4.847 4.320 0.011 0.000 0.257 205 A C -0.857 176.678 177.584 -0.082 0.000 1.089 205 A CA -0.056 51.875 52.037 -0.177 0.000 0.794 205 A CB 0.151 19.053 19.000 -0.164 0.000 1.029 205 A HN 0.623 nan 8.150 nan 0.000 0.488 206 Y N -0.752 119.560 120.300 0.020 0.000 2.638 206 Y HA 0.785 5.342 4.550 0.012 0.000 0.339 206 Y C 0.252 176.205 175.900 0.089 0.000 1.084 206 Y CA -0.691 57.452 58.100 0.071 0.000 1.068 206 Y CB 0.585 39.105 38.460 0.100 0.000 1.294 206 Y HN 0.749 nan 8.280 nan 0.000 0.480 207 T N -1.365 113.419 114.554 0.384 0.000 2.923 207 T HA 0.592 4.949 4.350 0.011 0.000 0.281 207 T C -0.618 174.344 174.700 0.437 0.000 0.995 207 T CA -1.006 61.277 62.100 0.306 0.000 0.985 207 T CB 1.504 70.536 68.868 0.274 0.000 1.114 207 T HN 0.698 nan 8.240 nan 0.000 0.548 208 K N 0.186 120.783 120.400 0.329 0.000 2.132 208 K HA 0.733 5.060 4.320 0.011 0.000 0.241 208 K C -0.707 176.081 176.600 0.313 0.000 1.000 208 K CA -0.854 55.660 56.287 0.378 0.000 0.911 208 K CB 0.968 33.609 32.500 0.235 0.000 1.093 208 K HN 0.482 nan 8.250 nan 0.000 0.460 209 L N 1.333 122.684 121.223 0.213 0.000 2.415 209 L HA 0.484 4.830 4.340 0.011 0.000 0.256 209 L C -0.756 176.085 176.870 -0.049 0.000 1.010 209 L CA -1.032 53.792 54.840 -0.027 0.000 0.826 209 L CB 1.958 43.772 42.059 -0.408 0.000 1.405 209 L HN 0.483 nan 8.230 nan 0.000 0.410 210 I N 1.134 121.681 120.570 -0.038 0.000 2.371 210 I HA 0.118 4.295 4.170 0.011 0.000 0.290 210 I C 0.759 176.839 176.117 -0.061 0.000 1.028 210 I CA 0.093 61.380 61.300 -0.021 0.000 1.345 210 I CB 1.601 39.606 38.000 0.008 0.000 1.407 210 I HN 0.687 nan 8.210 nan 0.000 0.501 211 S N 5.066 120.735 115.700 -0.051 0.000 2.596 211 S HA 0.214 4.691 4.470 0.011 0.000 0.260 211 S C 1.356 175.941 174.600 -0.026 0.000 1.336 211 S CA -0.119 58.047 58.200 -0.056 0.000 0.993 211 S CB 1.201 64.388 63.200 -0.021 0.000 0.923 211 S HN 0.723 nan 8.310 nan 0.000 0.567 212 A N 0.525 123.333 122.820 -0.019 0.000 1.972 212 A HA -0.065 4.261 4.320 0.011 0.000 0.219 212 A C 1.587 179.164 177.584 -0.012 0.000 1.169 212 A CA 1.576 53.606 52.037 -0.010 0.000 0.635 212 A CB -0.905 18.090 19.000 -0.008 0.000 0.810 212 A HN 0.843 nan 8.150 nan 0.000 0.446 213 D N -1.201 119.195 120.400 -0.007 0.000 2.363 213 D HA 0.240 4.887 4.640 0.011 0.000 0.226 213 D C 1.319 177.618 176.300 -0.003 0.000 1.020 213 D CA 1.113 55.111 54.000 -0.004 0.000 0.892 213 D CB -0.024 40.777 40.800 0.001 0.000 0.900 213 D HN 0.612 nan 8.370 nan 0.000 0.531 214 G N 0.624 109.421 108.800 -0.004 0.000 2.132 214 G HA2 -0.232 3.735 3.960 0.011 0.000 0.234 214 G HA3 -0.232 3.735 3.960 0.011 0.000 0.234 214 G C 0.254 175.158 174.900 0.006 0.000 0.989 214 G CA -0.179 44.921 45.100 -0.001 0.000 0.676 214 G HN 0.152 nan 8.290 nan 0.000 0.522 215 K N 0.100 120.505 120.400 0.009 0.000 2.208 215 K HA 0.562 4.889 4.320 0.011 0.000 0.247 215 K C -2.930 173.686 176.600 0.026 0.000 0.953 215 K CA -2.121 54.177 56.287 0.018 0.000 0.837 215 K CB 2.226 34.738 32.500 0.020 0.000 1.131 215 K HN -0.036 nan 8.250 nan 0.000 0.431 216 P HA 0.115 nan 4.420 nan 0.000 0.282 216 P C -0.703 176.646 177.300 0.082 0.000 1.262 216 P CA -0.482 62.654 63.100 0.061 0.000 0.773 216 P CB 0.785 32.524 31.700 0.065 0.000 0.879 217 V N 0.607 120.596 119.914 0.125 0.000 2.823 217 V HA 0.640 4.767 4.120 0.011 0.000 0.312 217 V C -0.082 176.206 176.094 0.324 0.000 1.072 217 V CA -0.751 61.656 62.300 0.178 0.000 0.937 217 V CB 2.071 34.000 31.823 0.176 0.000 1.013 217 V HN 0.273 nan 8.190 nan 0.000 0.430 218 S N 3.877 119.695 115.700 0.197 0.000 2.585 218 S HA 0.592 5.069 4.470 0.011 0.000 0.277 218 S C -2.530 171.957 174.600 -0.188 0.000 1.241 218 S CA -0.895 57.369 58.200 0.106 0.000 1.041 218 S CB 1.353 64.564 63.200 0.018 0.000 0.987 218 S HN 0.867 nan 8.310 nan 0.000 0.512 219 P HA 0.229 nan 4.420 nan 0.000 0.287 219 P C -0.665 175.788 177.300 -1.411 0.000 1.307 219 P CA -0.219 61.969 63.100 -1.520 0.000 0.777 219 P CB 0.471 31.019 31.700 -1.920 0.000 0.883 220 T N -1.038 112.629 114.554 -1.480 0.000 2.865 220 T HA 0.227 4.584 4.350 0.011 0.000 0.294 220 T C 0.989 174.766 174.700 -1.538 0.000 1.119 220 T CA -0.640 60.733 62.100 -1.211 0.000 1.007 220 T CB 1.791 70.304 68.868 -0.592 0.000 1.225 220 T HN 0.259 nan 8.240 nan 0.000 0.515 221 E N 0.600 120.312 120.200 -0.813 0.000 2.085 221 E HA -0.209 4.148 4.350 0.011 0.000 0.194 221 E C 1.394 177.797 176.600 -0.328 0.000 0.994 221 E CA 1.841 57.988 56.400 -0.422 0.000 0.801 221 E CB -0.153 29.472 29.700 -0.124 0.000 0.743 221 E HN 0.757 nan 8.360 nan 0.000 0.453 222 E N 0.499 120.521 120.200 -0.297 0.000 2.150 222 E HA -0.103 4.254 4.350 0.011 0.000 0.193 222 E C 1.787 178.291 176.600 -0.159 0.000 0.985 222 E CA 1.092 57.396 56.400 -0.160 0.000 0.814 222 E CB -0.103 29.525 29.700 -0.120 0.000 0.752 222 E HN 0.257 nan 8.360 nan 0.000 0.466 223 N N -0.316 118.192 118.700 -0.320 0.000 2.409 223 N HA -0.057 4.690 4.740 0.011 0.000 0.179 223 N C 1.077 176.593 175.510 0.011 0.000 1.032 223 N CA 0.623 53.567 53.050 -0.177 0.000 0.898 223 N CB -0.062 38.312 38.487 -0.189 0.000 0.971 223 N HN 0.113 nan 8.380 nan 0.000 0.441 224 F N 1.466 121.410 119.950 -0.010 0.000 2.098 224 F HA 0.101 4.635 4.527 0.012 0.000 0.294 224 F C 2.463 178.316 175.800 0.088 0.000 1.107 224 F CA 0.289 58.319 58.000 0.050 0.000 1.234 224 F CB -1.317 37.664 39.000 -0.033 0.000 1.002 224 F HN -0.027 nan 8.300 nan 0.000 0.472 225 A N 0.577 123.538 122.820 0.234 0.000 1.917 225 A HA -0.251 4.075 4.320 0.011 0.000 0.219 225 A C 2.163 179.838 177.584 0.153 0.000 1.182 225 A CA 2.130 54.274 52.037 0.178 0.000 0.633 225 A CB -0.982 18.084 19.000 0.110 0.000 0.819 225 A HN 0.379 nan 8.150 nan 0.000 0.448 226 N N 0.284 119.051 118.700 0.112 0.000 2.149 226 N HA -0.108 4.639 4.740 0.011 0.000 0.188 226 N C 1.746 177.324 175.510 0.114 0.000 1.019 226 N CA 1.546 54.652 53.050 0.093 0.000 0.857 226 N CB -0.571 37.953 38.487 0.062 0.000 0.997 226 N HN 0.495 nan 8.380 nan 0.000 0.426 227 A N 0.127 123.040 122.820 0.155 0.000 2.121 227 A HA 0.186 4.512 4.320 0.011 0.000 0.218 227 A C 2.049 179.709 177.584 0.126 0.000 1.154 227 A CA 1.450 53.571 52.037 0.140 0.000 0.679 227 A CB -0.261 18.849 19.000 0.184 0.000 0.795 227 A HN 0.300 nan 8.150 nan 0.000 0.458 228 A N -0.725 122.196 122.820 0.168 0.000 2.220 228 A HA 0.171 4.497 4.320 0.011 0.000 0.211 228 A C 1.834 179.530 177.584 0.187 0.000 1.176 228 A CA 0.603 52.758 52.037 0.196 0.000 0.834 228 A CB -0.156 19.045 19.000 0.335 0.000 0.868 228 A HN 0.416 nan 8.150 nan 0.000 0.488 229 K N -0.192 120.297 120.400 0.147 0.000 2.113 229 K HA -0.166 4.160 4.320 0.011 0.000 0.208 229 K C 1.517 178.173 176.600 0.093 0.000 1.047 229 K CA 1.412 57.775 56.287 0.128 0.000 0.928 229 K CB -0.223 32.332 32.500 0.090 0.000 0.716 229 K HN 0.452 nan 8.250 nan 0.000 0.446 230 G N 0.120 108.947 108.800 0.045 0.000 3.371 230 G HA2 0.274 4.241 3.960 0.011 0.000 0.248 230 G HA3 0.274 4.241 3.960 0.011 0.000 0.248 230 G C -0.066 174.798 174.900 -0.061 0.000 1.161 230 G CA -0.110 44.993 45.100 0.006 0.000 0.796 230 G HN 0.236 nan 8.290 nan 0.000 0.539 231 A N 0.471 123.213 122.820 -0.130 0.000 2.409 231 A HA 0.430 4.756 4.320 0.011 0.000 0.262 231 A C -0.250 177.101 177.584 -0.389 0.000 1.113 231 A CA -0.295 51.502 52.037 -0.400 0.000 0.790 231 A CB 0.524 19.026 19.000 -0.832 0.000 1.046 231 A HN 0.094 nan 8.150 nan 0.000 0.496 232 D N 2.715 122.936 120.400 -0.298 0.000 2.563 232 D HA 0.214 4.861 4.640 0.011 0.000 0.222 232 D C 0.436 176.676 176.300 -0.100 0.000 1.145 232 D CA -0.429 53.496 54.000 -0.126 0.000 1.001 232 D CB -0.228 40.529 40.800 -0.073 0.000 1.049 232 D HN 0.582 nan 8.370 nan 0.000 0.515 233 W N 1.396 122.739 121.300 0.073 0.000 2.392 233 W HA -0.170 4.495 4.660 0.010 0.000 0.279 233 W C 2.575 179.113 176.519 0.032 0.000 1.225 233 W CA 0.865 58.279 57.345 0.114 0.000 1.233 233 W CB -0.550 29.021 29.460 0.185 0.000 1.122 233 W HN 0.383 nan 8.180 nan 0.000 0.561 234 S N 0.282 116.105 115.700 0.205 0.000 2.442 234 S HA -0.160 4.317 4.470 0.011 0.000 0.236 234 S C 1.607 176.206 174.600 -0.002 0.000 1.007 234 S CA 1.218 59.465 58.200 0.079 0.000 0.965 234 S CB -0.300 62.936 63.200 0.059 0.000 0.773 234 S HN 0.361 nan 8.310 nan 0.000 0.504 235 K N 0.160 120.558 120.400 -0.004 0.000 2.137 235 K HA 0.139 4.466 4.320 0.011 0.000 0.202 235 K C 0.620 177.173 176.600 -0.077 0.000 1.052 235 K CA 1.099 57.361 56.287 -0.042 0.000 0.961 235 K CB 0.134 32.611 32.500 -0.039 0.000 0.741 235 K HN 0.428 nan 8.250 nan 0.000 0.452 236 T N -1.816 112.702 114.554 -0.060 0.000 2.977 236 T HA 0.220 4.577 4.350 0.011 0.000 0.345 236 T C -0.769 174.009 174.700 0.130 0.000 1.562 236 T CA -0.738 61.319 62.100 -0.073 0.000 1.090 236 T CB 0.448 69.294 68.868 -0.037 0.000 1.383 236 T HN -0.108 nan 8.240 nan 0.000 0.484 237 F N 2.115 122.191 119.950 0.209 0.000 2.456 237 F HA 0.383 4.918 4.527 0.012 0.000 0.298 237 F C 2.155 178.207 175.800 0.419 0.000 1.104 237 F CA 0.398 58.648 58.000 0.417 0.000 1.435 237 F CB -0.420 38.779 39.000 0.332 0.000 1.078 237 F HN 0.705 nan 8.300 nan 0.000 0.546 238 A N 1.334 124.335 122.820 0.302 0.000 3.063 238 A HA 0.169 4.496 4.320 0.011 0.000 0.263 238 A C 0.387 178.061 177.584 0.149 0.000 1.736 238 A CA -0.279 51.844 52.037 0.144 0.000 1.408 238 A CB -0.905 18.044 19.000 -0.084 0.000 1.108 238 A HN 0.042 nan 8.150 nan 0.000 0.621 239 Q N 0.900 120.809 119.800 0.181 0.000 2.288 239 Q HA 0.134 4.481 4.340 0.011 0.000 0.254 239 Q C -0.809 175.224 176.000 0.055 0.000 0.932 239 Q CA -0.203 55.582 55.803 -0.031 0.000 0.902 239 Q CB 1.586 30.081 28.738 -0.405 0.000 1.203 239 Q HN 0.610 nan 8.270 nan 0.000 0.415 240 D N 2.992 123.400 120.400 0.014 0.000 2.365 240 D HA 0.135 4.782 4.640 0.011 0.000 0.237 240 D C -0.064 176.240 176.300 0.008 0.000 1.190 240 D CA -0.120 53.904 54.000 0.040 0.000 0.867 240 D CB 0.308 41.117 40.800 0.015 0.000 1.050 240 D HN 0.430 nan 8.370 nan 0.000 0.491 241 L N 3.295 124.543 121.223 0.041 0.000 2.872 241 L HA 0.161 4.508 4.340 0.011 0.000 0.245 241 L C 0.843 177.740 176.870 0.045 0.000 1.211 241 L CA -0.262 54.603 54.840 0.041 0.000 1.013 241 L CB -0.122 41.988 42.059 0.085 0.000 1.326 241 L HN 0.372 nan 8.230 nan 0.000 0.525 242 T N -3.872 110.700 114.554 0.031 0.000 2.909 242 T HA 0.220 4.577 4.350 0.011 0.000 0.286 242 T C 0.768 175.495 174.700 0.044 0.000 1.002 242 T CA -0.511 61.608 62.100 0.031 0.000 1.074 242 T CB 1.326 70.232 68.868 0.063 0.000 0.984 242 T HN 0.157 nan 8.240 nan 0.000 0.495 243 N N 1.507 120.245 118.700 0.064 0.000 2.714 243 N HA -0.165 4.582 4.740 0.011 0.000 0.252 243 N C -0.483 175.036 175.510 0.014 0.000 1.014 243 N CA 0.537 53.628 53.050 0.069 0.000 0.735 243 N CB -0.728 37.816 38.487 0.095 0.000 0.924 243 N HN 0.653 nan 8.380 nan 0.000 0.540 244 Q N 0.323 120.126 119.800 0.006 0.000 2.299 244 Q HA 0.248 4.595 4.340 0.011 0.000 0.246 244 Q C 0.472 176.474 176.000 0.004 0.000 0.935 244 Q CA -0.058 55.747 55.803 0.004 0.000 0.887 244 Q CB 0.836 29.583 28.738 0.015 0.000 1.223 244 Q HN 0.289 nan 8.270 nan 0.000 0.439 245 K N 0.148 120.548 120.400 0.000 0.000 2.168 245 K HA 0.583 4.910 4.320 0.011 0.000 0.258 245 K C 0.185 176.791 176.600 0.011 0.000 1.010 245 K CA 0.044 56.332 56.287 0.002 0.000 0.929 245 K CB 0.612 33.110 32.500 -0.003 0.000 0.998 245 K HN 0.838 nan 8.250 nan 0.000 0.479 246 G N 1.010 109.817 108.800 0.012 0.000 2.375 246 G HA2 -0.067 3.900 3.960 0.011 0.000 0.663 246 G HA3 -0.067 3.900 3.960 0.011 0.000 0.663 246 G C -1.597 173.315 174.900 0.021 0.000 1.391 246 G CA -1.028 44.083 45.100 0.018 0.000 0.949 246 G HN 0.505 nan 8.290 nan 0.000 0.646 247 E N 1.059 121.271 120.200 0.021 0.000 2.376 247 E HA 0.431 4.788 4.350 0.011 0.000 0.266 247 E C 0.653 177.269 176.600 0.027 0.000 1.009 247 E CA 0.858 57.271 56.400 0.021 0.000 0.902 247 E CB 0.298 30.008 29.700 0.017 0.000 0.972 247 E HN 0.567 nan 8.360 nan 0.000 0.439 248 D N 1.901 122.319 120.400 0.031 0.000 2.751 248 D HA -0.226 4.421 4.640 0.011 0.000 0.233 248 D C -0.974 175.366 176.300 0.066 0.000 1.149 248 D CA 1.203 55.228 54.000 0.042 0.000 0.682 248 D CB -1.491 39.321 40.800 0.019 0.000 1.068 248 D HN 0.469 nan 8.370 nan 0.000 0.429 249 A N 0.548 123.408 122.820 0.068 0.000 2.310 249 A HA 0.263 4.590 4.320 0.011 0.000 0.300 249 A C 0.342 178.000 177.584 0.124 0.000 1.269 249 A CA -0.570 51.524 52.037 0.094 0.000 0.909 249 A CB 0.311 19.345 19.000 0.058 0.000 1.144 249 A HN 0.375 nan 8.150 nan 0.000 0.540 250 W N 6.779 128.095 121.300 0.027 0.000 2.397 250 W HA 0.102 4.769 4.660 0.011 0.000 0.327 250 W C -1.850 174.682 176.519 0.022 0.000 1.421 250 W CA -1.561 55.809 57.345 0.041 0.000 1.288 250 W CB 1.003 30.560 29.460 0.161 0.000 1.312 250 W HN 0.625 nan 8.180 nan 0.000 0.559 251 P HA -0.145 nan 4.420 nan 0.000 0.220 251 P C 0.507 177.419 177.300 -0.648 0.000 1.148 251 P CA 1.494 64.239 63.100 -0.591 0.000 0.803 251 P CB 0.319 31.641 31.700 -0.630 0.000 0.782 252 I N 0.114 120.189 120.570 -0.826 0.000 2.661 252 I HA 0.199 4.376 4.170 0.011 0.000 0.292 252 I C -0.052 176.146 176.117 0.135 0.000 1.189 252 I CA -0.249 60.844 61.300 -0.345 0.000 1.123 252 I CB 0.283 38.111 38.000 -0.285 0.000 1.709 252 I HN -0.256 nan 8.210 nan 0.000 0.566 253 T N 1.517 116.161 114.554 0.149 0.000 2.929 253 T HA 0.547 4.904 4.350 0.011 0.000 0.284 253 T C -0.185 174.613 174.700 0.164 0.000 1.014 253 T CA -0.552 61.682 62.100 0.223 0.000 1.051 253 T CB 2.125 71.163 68.868 0.282 0.000 1.028 253 T HN 0.397 nan 8.240 nan 0.000 0.485 254 S N 0.593 116.405 115.700 0.187 0.000 2.537 254 S HA 0.576 5.053 4.470 0.011 0.000 0.271 254 S C -0.405 174.252 174.600 0.095 0.000 1.148 254 S CA -0.667 57.604 58.200 0.118 0.000 0.868 254 S CB 1.946 65.154 63.200 0.013 0.000 1.115 254 S HN 0.738 nan 8.310 nan 0.000 0.461 255 T N 1.254 115.816 114.554 0.013 0.000 2.867 255 T HA 0.744 5.101 4.350 0.011 0.000 0.286 255 T C -0.252 174.171 174.700 -0.462 0.000 1.022 255 T CA 0.037 62.073 62.100 -0.106 0.000 0.933 255 T CB 1.346 70.185 68.868 -0.047 0.000 1.280 255 T HN 0.800 nan 8.240 nan 0.000 0.566 256 T N 0.279 114.443 114.554 -0.650 0.000 2.894 256 T HA 0.657 5.014 4.350 0.011 0.000 0.309 256 T C -1.956 172.276 174.700 -0.779 0.000 1.208 256 T CA -0.614 61.105 62.100 -0.635 0.000 1.016 256 T CB 0.561 69.210 68.868 -0.366 0.000 1.192 256 T HN 0.392 nan 8.240 nan 0.000 0.491 257 F N 2.652 122.532 119.950 -0.117 0.000 2.561 257 F HA 0.716 5.251 4.527 0.012 0.000 0.321 257 F C 0.051 175.674 175.800 -0.295 0.000 1.065 257 F CA -1.199 56.665 58.000 -0.226 0.000 0.934 257 F CB 1.455 40.345 39.000 -0.184 0.000 1.215 257 F HN 0.289 nan 8.300 nan 0.000 0.471 258 I N 3.393 123.662 120.570 -0.502 0.000 2.412 258 I HA 0.433 4.610 4.170 0.011 0.000 0.296 258 I C -0.613 175.259 176.117 -0.408 0.000 0.987 258 I CA -0.653 60.257 61.300 -0.650 0.000 1.180 258 I CB 1.553 38.623 38.000 -1.551 0.000 1.340 258 I HN 0.425 nan 8.210 nan 0.000 0.455 259 L N 7.135 128.320 121.223 -0.064 0.000 2.362 259 L HA 0.657 5.004 4.340 0.011 0.000 0.275 259 L C -0.397 176.567 176.870 0.157 0.000 0.998 259 L CA -0.553 54.308 54.840 0.036 0.000 0.820 259 L CB 2.042 44.110 42.059 0.014 0.000 1.270 259 L HN 0.492 nan 8.230 nan 0.000 0.415 260 I N -2.567 118.138 120.570 0.225 0.000 2.994 260 I HA 0.479 4.655 4.170 0.011 0.000 0.306 260 I C -0.601 175.625 176.117 0.182 0.000 1.195 260 I CA -0.983 60.468 61.300 0.251 0.000 1.001 260 I CB 1.974 40.199 38.000 0.375 0.000 1.244 260 I HN 0.426 nan 8.210 nan 0.000 0.437 261 H N 2.777 121.972 119.070 0.208 0.000 2.732 261 H HA 0.224 4.785 4.556 0.010 0.000 0.351 261 H C 0.080 175.507 175.328 0.165 0.000 1.090 261 H CA 0.122 56.270 56.048 0.168 0.000 1.431 261 H CB 1.937 31.771 29.762 0.121 0.000 1.447 261 H HN 0.612 nan 8.280 nan 0.000 0.582 262 K N 0.836 121.400 120.400 0.274 0.000 2.116 262 K HA -0.089 4.238 4.320 0.011 0.000 0.203 262 K C 0.314 176.997 176.600 0.139 0.000 1.052 262 K CA 0.803 57.203 56.287 0.189 0.000 0.952 262 K CB 0.269 32.873 32.500 0.172 0.000 0.729 262 K HN 0.434 nan 8.250 nan 0.000 0.446 263 D N 1.656 122.144 120.400 0.146 0.000 2.467 263 D HA 0.011 4.658 4.640 0.011 0.000 0.220 263 D C -0.719 175.627 176.300 0.077 0.000 1.103 263 D CA -0.204 53.849 54.000 0.089 0.000 0.886 263 D CB 0.508 41.350 40.800 0.071 0.000 1.025 263 D HN -0.126 nan 8.370 nan 0.000 0.514 264 Q N 2.824 122.666 119.800 0.071 0.000 2.281 264 Q HA 0.058 4.405 4.340 0.011 0.000 0.267 264 Q C 0.887 176.900 176.000 0.023 0.000 1.053 264 Q CA -0.009 55.829 55.803 0.059 0.000 0.905 264 Q CB 1.335 30.110 28.738 0.062 0.000 1.195 264 Q HN 0.471 nan 8.270 nan 0.000 0.398 265 K N 1.406 121.803 120.400 -0.004 0.000 2.228 265 K HA -0.030 4.296 4.320 0.011 0.000 0.202 265 K C 0.165 176.766 176.600 0.001 0.000 1.051 265 K CA 1.149 57.429 56.287 -0.012 0.000 0.960 265 K CB 0.245 32.721 32.500 -0.039 0.000 0.743 265 K HN 0.141 nan 8.250 nan 0.000 0.458 266 K N 2.005 122.413 120.400 0.013 0.000 2.533 266 K HA 0.213 4.540 4.320 0.011 0.000 0.207 266 K C -2.144 174.474 176.600 0.029 0.000 1.052 266 K CA -1.952 54.347 56.287 0.019 0.000 1.030 266 K CB 1.285 33.799 32.500 0.024 0.000 1.522 266 K HN -0.059 nan 8.250 nan 0.000 0.543 267 P HA -0.286 nan 4.420 nan 0.000 0.217 267 P C 0.828 178.143 177.300 0.025 0.000 1.148 267 P CA 1.466 64.581 63.100 0.025 0.000 0.828 267 P CB 0.388 32.098 31.700 0.018 0.000 0.783 268 E N 0.182 120.396 120.200 0.022 0.000 2.106 268 E HA -0.189 4.168 4.350 0.011 0.000 0.192 268 E C 1.910 178.529 176.600 0.032 0.000 0.984 268 E CA 1.050 57.463 56.400 0.021 0.000 0.806 268 E CB -0.976 28.733 29.700 0.015 0.000 0.750 268 E HN 0.245 nan 8.360 nan 0.000 0.458 269 Q N 0.759 120.584 119.800 0.043 0.000 2.049 269 Q HA 0.002 4.349 4.340 0.011 0.000 0.198 269 Q C 2.403 178.452 176.000 0.082 0.000 0.971 269 Q CA 1.679 57.520 55.803 0.064 0.000 0.833 269 Q CB -0.856 27.925 28.738 0.071 0.000 0.896 269 Q HN 0.513 nan 8.270 nan 0.000 0.434 270 G N 0.270 109.115 108.800 0.075 0.000 2.440 270 G HA2 -0.256 3.711 3.960 0.011 0.000 0.218 270 G HA3 -0.256 3.711 3.960 0.011 0.000 0.218 270 G C 1.489 176.401 174.900 0.019 0.000 1.154 270 G CA 1.503 46.644 45.100 0.068 0.000 0.767 270 G HN 0.335 nan 8.290 nan 0.000 0.552 271 T N 0.916 115.480 114.554 0.016 0.000 2.720 271 T HA -0.068 4.289 4.350 0.011 0.000 0.268 271 T C 2.222 176.932 174.700 0.017 0.000 1.037 271 T CA 1.400 63.504 62.100 0.006 0.000 1.144 271 T CB -0.103 68.776 68.868 0.018 0.000 0.864 271 T HN 0.234 nan 8.240 nan 0.000 0.444 272 E N 0.635 120.860 120.200 0.043 0.000 2.208 272 E HA -0.006 4.351 4.350 0.011 0.000 0.193 272 E C 2.442 179.092 176.600 0.083 0.000 0.988 272 E CA 0.408 56.850 56.400 0.070 0.000 0.828 272 E CB -0.391 29.350 29.700 0.068 0.000 0.763 272 E HN 0.331 nan 8.360 nan 0.000 0.478 273 V N 1.605 121.573 119.914 0.091 0.000 2.307 273 V HA -0.231 3.896 4.120 0.011 0.000 0.245 273 V C 2.495 178.625 176.094 0.061 0.000 1.045 273 V CA 1.362 63.752 62.300 0.151 0.000 1.024 273 V CB -0.539 31.437 31.823 0.254 0.000 0.651 273 V HN 0.205 nan 8.190 nan 0.000 0.449 274 L N -0.580 120.552 121.223 -0.152 0.000 2.083 274 L HA -0.194 4.153 4.340 0.011 0.000 0.209 274 L C 2.541 179.252 176.870 -0.265 0.000 1.083 274 L CA 1.621 56.139 54.840 -0.538 0.000 0.752 274 L CB -0.679 40.835 42.059 -0.907 0.000 0.899 274 L HN 0.293 nan 8.230 nan 0.000 0.433 275 K N -0.481 119.894 120.400 -0.042 0.000 2.097 275 K HA -0.183 4.144 4.320 0.011 0.000 0.205 275 K C 2.065 178.686 176.600 0.036 0.000 1.050 275 K CA 1.325 57.665 56.287 0.088 0.000 0.938 275 K CB -0.252 32.339 32.500 0.152 0.000 0.718 275 K HN 0.073 nan 8.250 nan 0.000 0.442 276 F N 1.087 120.860 119.950 -0.295 0.000 2.069 276 F HA -0.201 4.333 4.527 0.011 0.000 0.298 276 F C 1.665 177.064 175.800 -0.667 0.000 1.113 276 F CA 1.478 58.996 58.000 -0.803 0.000 1.214 276 F CB -0.519 37.943 39.000 -0.897 0.000 0.978 276 F HN -0.117 nan 8.300 nan 0.000 0.474 277 F N 0.541 120.165 119.950 -0.544 0.000 2.234 277 F HA -0.092 4.442 4.527 0.012 0.000 0.299 277 F C 2.395 177.934 175.800 -0.435 0.000 1.087 277 F CA 1.546 59.152 58.000 -0.657 0.000 1.340 277 F CB -0.976 37.854 39.000 -0.283 0.000 1.031 277 F HN 0.038 nan 8.300 nan 0.000 0.500 278 D N -0.904 119.551 120.400 0.091 0.000 2.144 278 D HA -0.236 4.411 4.640 0.011 0.000 0.200 278 D C 2.041 178.393 176.300 0.086 0.000 0.978 278 D CA 0.934 55.117 54.000 0.306 0.000 0.833 278 D CB -0.368 40.687 40.800 0.423 0.000 0.961 278 D HN 0.367 nan 8.370 nan 0.000 0.470 279 W N 1.400 122.572 121.300 -0.213 0.000 2.358 279 W HA -0.108 4.558 4.660 0.010 0.000 0.303 279 W C 2.179 178.427 176.519 -0.451 0.000 1.208 279 W CA 2.433 59.639 57.345 -0.232 0.000 1.274 279 W CB -0.439 28.909 29.460 -0.187 0.000 1.138 279 W HN -0.005 nan 8.180 nan 0.000 0.515 280 A N -0.599 121.779 122.820 -0.737 0.000 1.902 280 A HA -0.202 4.125 4.320 0.011 0.000 0.217 280 A C 1.775 178.738 177.584 -1.036 0.000 1.181 280 A CA 1.693 52.863 52.037 -1.445 0.000 0.623 280 A CB -1.429 16.366 19.000 -2.010 0.000 0.818 280 A HN 0.477 nan 8.150 nan 0.000 0.443 281 Y N 0.232 120.196 120.300 -0.561 0.000 2.242 281 Y HA -0.101 4.456 4.550 0.011 0.000 0.291 281 Y C 2.323 178.026 175.900 -0.329 0.000 1.137 281 Y CA 1.527 59.416 58.100 -0.352 0.000 1.181 281 Y CB -0.316 38.020 38.460 -0.207 0.000 0.989 281 Y HN 0.293 nan 8.280 nan 0.000 0.527 282 K N -1.049 119.240 120.400 -0.185 0.000 2.167 282 K HA -0.035 4.292 4.320 0.011 0.000 0.203 282 K C 1.661 178.076 176.600 -0.310 0.000 1.052 282 K CA 1.704 57.875 56.287 -0.194 0.000 0.956 282 K CB -0.062 32.359 32.500 -0.132 0.000 0.735 282 K HN 0.389 nan 8.250 nan 0.000 0.451 283 T N -4.273 109.932 114.554 -0.582 0.000 3.058 283 T HA 0.131 4.488 4.350 0.011 0.000 0.278 283 T C 1.403 175.740 174.700 -0.606 0.000 0.974 283 T CA -0.034 61.716 62.100 -0.583 0.000 0.893 283 T CB 0.951 69.374 68.868 -0.741 0.000 1.138 283 T HN 0.101 nan 8.240 nan 0.000 0.529 284 G N 0.502 108.866 108.800 -0.728 0.000 3.284 284 G HA2 0.502 4.469 3.960 0.011 0.000 0.236 284 G HA3 0.502 4.469 3.960 0.011 0.000 0.236 284 G C 1.382 176.337 174.900 0.092 0.000 1.158 284 G CA 0.368 45.183 45.100 -0.474 0.000 0.774 284 G HN 0.592 nan 8.290 nan 0.000 0.545 285 A N 1.400 124.219 122.820 -0.001 0.000 1.902 285 A HA -0.052 4.275 4.320 0.011 0.000 0.217 285 A C 2.163 179.821 177.584 0.124 0.000 1.181 285 A CA 2.184 54.282 52.037 0.101 0.000 0.623 285 A CB -0.226 18.794 19.000 0.032 0.000 0.818 285 A HN 0.362 nan 8.150 nan 0.000 0.443 286 K N -0.000 120.448 120.400 0.080 0.000 2.097 286 K HA -0.132 4.194 4.320 0.011 0.000 0.205 286 K C 2.003 178.674 176.600 0.118 0.000 1.050 286 K CA 1.909 58.244 56.287 0.080 0.000 0.938 286 K CB -0.355 32.175 32.500 0.050 0.000 0.718 286 K HN 0.590 nan 8.250 nan 0.000 0.442 287 Q N -0.406 119.502 119.800 0.180 0.000 2.119 287 Q HA 0.008 4.354 4.340 0.011 0.000 0.201 287 Q C 2.119 178.194 176.000 0.125 0.000 0.972 287 Q CA 1.410 57.324 55.803 0.184 0.000 0.847 287 Q CB -0.191 28.731 28.738 0.307 0.000 0.903 287 Q HN 0.458 nan 8.270 nan 0.000 0.433 288 A N 1.444 124.376 122.820 0.186 0.000 1.877 288 A HA -0.253 4.074 4.320 0.011 0.000 0.216 288 A C 1.652 179.345 177.584 0.182 0.000 1.186 288 A CA 1.911 54.017 52.037 0.115 0.000 0.620 288 A CB -0.799 18.331 19.000 0.217 0.000 0.822 288 A HN 0.424 nan 8.150 nan 0.000 0.443 289 N N -0.162 118.628 118.700 0.151 0.000 2.166 289 N HA -0.133 4.614 4.740 0.011 0.000 0.186 289 N C 1.009 176.568 175.510 0.081 0.000 1.019 289 N CA 1.116 54.233 53.050 0.112 0.000 0.856 289 N CB -0.197 38.340 38.487 0.083 0.000 0.993 289 N HN 0.399 nan 8.380 nan 0.000 0.426 290 D N 0.449 120.895 120.400 0.076 0.000 2.149 290 D HA -0.081 4.565 4.640 0.011 0.000 0.198 290 D C 1.145 177.469 176.300 0.039 0.000 0.990 290 D CA 0.762 54.792 54.000 0.050 0.000 0.839 290 D CB -0.037 40.793 40.800 0.050 0.000 0.948 290 D HN 0.131 nan 8.370 nan 0.000 0.460 291 L N 0.740 122.005 121.223 0.070 0.000 2.629 291 L HA 0.057 4.404 4.340 0.011 0.000 0.230 291 L C -0.085 176.783 176.870 -0.004 0.000 1.151 291 L CA 0.557 55.430 54.840 0.056 0.000 0.924 291 L CB -0.791 41.370 42.059 0.170 0.000 1.137 291 L HN 0.012 nan 8.230 nan 0.000 0.457 292 D N -1.168 119.256 120.400 0.040 0.000 2.907 292 D HA -0.272 4.375 4.640 0.011 0.000 0.226 292 D C -0.322 175.966 176.300 -0.020 0.000 1.141 292 D CA 0.697 54.712 54.000 0.025 0.000 0.779 292 D CB -1.399 39.479 40.800 0.130 0.000 1.095 292 D HN 0.254 nan 8.370 nan 0.000 0.430 293 Y N 0.253 120.588 120.300 0.058 0.000 2.360 293 Y HA 0.554 5.111 4.550 0.012 0.000 0.337 293 Y C 0.860 176.821 175.900 0.101 0.000 1.039 293 Y CA -0.604 57.531 58.100 0.057 0.000 1.109 293 Y CB 1.491 39.924 38.460 -0.045 0.000 1.201 293 Y HN 0.061 nan 8.280 nan 0.000 0.458 294 A N 2.168 125.164 122.820 0.294 0.000 2.327 294 A HA 0.575 4.901 4.320 0.011 0.000 0.283 294 A C -0.041 177.656 177.584 0.189 0.000 1.127 294 A CA -0.555 51.608 52.037 0.211 0.000 0.810 294 A CB 0.262 19.387 19.000 0.208 0.000 1.066 294 A HN 0.720 nan 8.150 nan 0.000 0.492 295 S N 0.428 116.212 115.700 0.140 0.000 2.614 295 S HA 0.425 4.901 4.470 0.011 0.000 0.265 295 S C -0.027 174.600 174.600 0.045 0.000 1.303 295 S CA -0.423 57.844 58.200 0.112 0.000 1.000 295 S CB 0.376 63.624 63.200 0.081 0.000 0.935 295 S HN 0.501 nan 8.310 nan 0.000 0.551 296 L N 2.749 123.955 121.223 -0.028 0.000 2.371 296 L HA 0.404 4.751 4.340 0.011 0.000 0.272 296 L C -2.018 174.735 176.870 -0.196 0.000 1.124 296 L CA -1.869 52.850 54.840 -0.200 0.000 0.816 296 L CB -0.628 41.214 42.059 -0.361 0.000 1.129 296 L HN 0.394 nan 8.230 nan 0.000 0.448 297 P HA 0.058 nan 4.420 nan 0.000 0.268 297 P C 0.091 177.275 177.300 -0.193 0.000 1.208 297 P CA -0.208 62.810 63.100 -0.138 0.000 0.777 297 P CB 0.532 32.180 31.700 -0.087 0.000 0.875 298 D N 0.239 120.554 120.400 -0.141 0.000 2.182 298 D HA -0.154 4.493 4.640 0.011 0.000 0.201 298 D C 1.813 178.009 176.300 -0.174 0.000 0.986 298 D CA 1.808 55.711 54.000 -0.162 0.000 0.847 298 D CB -0.515 40.222 40.800 -0.104 0.000 0.942 298 D HN 0.438 nan 8.370 nan 0.000 0.467 299 S N 0.099 115.723 115.700 -0.128 0.000 2.382 299 S HA -0.118 4.359 4.470 0.011 0.000 0.228 299 S C 2.201 176.723 174.600 -0.130 0.000 1.027 299 S CA 0.898 59.041 58.200 -0.094 0.000 0.991 299 S CB -0.601 62.581 63.200 -0.031 0.000 0.823 299 S HN 0.124 nan 8.310 nan 0.000 0.469 300 V N 1.641 121.417 119.914 -0.230 0.000 2.453 300 V HA -0.071 4.056 4.120 0.011 0.000 0.247 300 V C 2.655 178.519 176.094 -0.383 0.000 1.048 300 V CA 1.343 63.465 62.300 -0.297 0.000 1.049 300 V CB -0.773 30.643 31.823 -0.679 0.000 0.672 300 V HN 0.451 nan 8.190 nan 0.000 0.457 301 V N -0.184 119.432 119.914 -0.497 0.000 2.343 301 V HA -0.191 3.935 4.120 0.011 0.000 0.247 301 V C 2.629 178.418 176.094 -0.509 0.000 1.051 301 V CA 1.715 63.582 62.300 -0.721 0.000 1.036 301 V CB -0.616 30.750 31.823 -0.761 0.000 0.654 301 V HN 0.510 nan 8.190 nan 0.000 0.451 302 E N -0.143 119.877 120.200 -0.300 0.000 2.110 302 E HA -0.247 4.110 4.350 0.011 0.000 0.193 302 E C 2.174 178.681 176.600 -0.155 0.000 0.988 302 E CA 1.235 57.523 56.400 -0.188 0.000 0.804 302 E CB -0.267 29.368 29.700 -0.107 0.000 0.745 302 E HN 0.698 nan 8.360 nan 0.000 0.458 303 Q N 0.379 120.114 119.800 -0.109 0.000 2.084 303 Q HA -0.108 4.238 4.340 0.011 0.000 0.202 303 Q C 2.191 178.204 176.000 0.021 0.000 0.978 303 Q CA 1.197 57.011 55.803 0.018 0.000 0.844 303 Q CB 0.214 29.050 28.738 0.163 0.000 0.898 303 Q HN 0.087 nan 8.270 nan 0.000 0.426 304 V N 0.682 120.484 119.914 -0.187 0.000 2.295 304 V HA -0.274 3.853 4.120 0.011 0.000 0.246 304 V C 2.279 177.834 176.094 -0.899 0.000 1.049 304 V CA 2.000 64.001 62.300 -0.498 0.000 1.024 304 V CB -0.540 30.758 31.823 -0.875 0.000 0.648 304 V HN 0.342 nan 8.190 nan 0.000 0.447 305 R N 0.114 120.123 120.500 -0.819 0.000 2.091 305 R HA -0.174 4.173 4.340 0.011 0.000 0.238 305 R C 2.426 178.645 176.300 -0.136 0.000 1.136 305 R CA 1.591 57.368 56.100 -0.538 0.000 0.959 305 R CB -0.639 29.571 30.300 -0.150 0.000 0.856 305 R HN 0.549 nan 8.270 nan 0.000 0.437 306 A N 1.042 123.807 122.820 -0.091 0.000 1.902 306 A HA -0.098 4.229 4.320 0.011 0.000 0.217 306 A C 2.333 179.918 177.584 0.001 0.000 1.181 306 A CA 1.668 53.708 52.037 0.006 0.000 0.623 306 A CB -0.561 18.442 19.000 0.004 0.000 0.818 306 A HN 0.411 nan 8.150 nan 0.000 0.443 307 A N -1.594 121.203 122.820 -0.037 0.000 1.968 307 A HA -0.079 4.248 4.320 0.011 0.000 0.217 307 A C 1.927 179.392 177.584 -0.198 0.000 1.169 307 A CA 1.201 53.224 52.037 -0.024 0.000 0.638 307 A CB -0.701 18.454 19.000 0.258 0.000 0.812 307 A HN 0.716 nan 8.150 nan 0.000 0.446 308 W N 0.689 121.770 121.300 -0.365 0.000 2.363 308 W HA -0.082 4.583 4.660 0.008 0.000 0.296 308 W C 2.058 178.452 176.519 -0.207 0.000 1.212 308 W CA 1.324 58.383 57.345 -0.477 0.000 1.260 308 W CB -0.687 28.416 29.460 -0.594 0.000 1.131 308 W HN 0.381 nan 8.180 nan 0.000 0.530 309 K N -0.667 119.864 120.400 0.217 0.000 2.097 309 K HA -0.119 4.208 4.320 0.011 0.000 0.205 309 K C 1.930 178.579 176.600 0.083 0.000 1.050 309 K CA 2.078 58.487 56.287 0.204 0.000 0.938 309 K CB -0.526 32.108 32.500 0.223 0.000 0.718 309 K HN 0.143 nan 8.250 nan 0.000 0.442 310 T N -1.918 112.657 114.554 0.035 0.000 3.067 310 T HA 0.087 4.444 4.350 0.011 0.000 0.257 310 T C 1.402 176.095 174.700 -0.011 0.000 1.105 310 T CA 0.444 62.554 62.100 0.015 0.000 1.104 310 T CB 0.074 68.954 68.868 0.019 0.000 0.925 310 T HN 0.080 nan 8.240 nan 0.000 0.498 311 N N 0.503 119.156 118.700 -0.079 0.000 2.397 311 N HA 0.200 4.947 4.740 0.011 0.000 0.190 311 N C -0.287 175.176 175.510 -0.078 0.000 1.099 311 N CA 0.073 53.061 53.050 -0.104 0.000 0.876 311 N CB 0.806 39.136 38.487 -0.262 0.000 1.143 311 N HN 0.337 nan 8.380 nan 0.000 0.468 312 I N 2.363 122.879 120.570 -0.091 0.000 2.321 312 I HA 0.327 4.504 4.170 0.011 0.000 0.291 312 I C 0.021 176.140 176.117 0.003 0.000 0.998 312 I CA -0.045 61.231 61.300 -0.040 0.000 1.227 312 I CB 0.840 38.786 38.000 -0.091 0.000 1.368 312 I HN -0.162 nan 8.210 nan 0.000 0.466 313 K N 3.700 124.115 120.400 0.025 0.000 2.509 313 K HA 0.434 4.760 4.320 0.011 0.000 0.266 313 K C -0.956 175.663 176.600 0.032 0.000 0.987 313 K CA -0.931 55.373 56.287 0.028 0.000 0.868 313 K CB 2.098 34.615 32.500 0.029 0.000 1.421 313 K HN 0.537 nan 8.250 nan 0.000 0.444 314 D N -0.741 119.674 120.400 0.026 0.000 2.478 314 D HA 0.010 4.657 4.640 0.011 0.000 0.269 314 D C 0.791 177.105 176.300 0.023 0.000 1.232 314 D CA -0.553 53.462 54.000 0.024 0.000 1.059 314 D CB 0.326 41.137 40.800 0.018 0.000 1.104 314 D HN 0.408 nan 8.370 nan 0.000 0.566 315 S N -1.582 114.129 115.700 0.019 0.000 2.595 315 S HA -0.081 4.395 4.470 0.011 0.000 0.235 315 S C 1.075 175.684 174.600 0.016 0.000 0.974 315 S CA 0.296 58.506 58.200 0.017 0.000 0.942 315 S CB -0.563 62.644 63.200 0.012 0.000 0.766 315 S HN 0.345 nan 8.310 nan 0.000 0.536 316 S N 0.333 116.042 115.700 0.015 0.000 2.568 316 S HA 0.519 4.996 4.470 0.011 0.000 0.232 316 S C 1.349 175.958 174.600 0.015 0.000 0.975 316 S CA 0.046 58.254 58.200 0.014 0.000 0.949 316 S CB 0.292 63.498 63.200 0.011 0.000 0.829 316 S HN 0.943 nan 8.310 nan 0.000 0.479 317 G N 2.258 111.069 108.800 0.019 0.000 2.184 317 G HA2 -0.291 3.676 3.960 0.011 0.000 0.264 317 G HA3 -0.291 3.676 3.960 0.011 0.000 0.264 317 G C 0.067 174.979 174.900 0.019 0.000 0.975 317 G CA 0.233 45.345 45.100 0.020 0.000 0.642 317 G HN 0.473 nan 8.290 nan 0.000 0.536 318 K N 1.746 122.156 120.400 0.017 0.000 2.297 318 K HA 0.392 4.719 4.320 0.011 0.000 0.286 318 K C -2.022 174.590 176.600 0.020 0.000 1.053 318 K CA -1.897 54.400 56.287 0.016 0.000 0.940 318 K CB 1.283 33.790 32.500 0.012 0.000 1.019 318 K HN 0.092 nan 8.250 nan 0.000 0.475 319 P HA -0.022 nan 4.420 nan 0.000 0.269 319 P C 0.101 177.422 177.300 0.034 0.000 1.215 319 P CA 0.093 63.214 63.100 0.035 0.000 0.780 319 P CB 0.689 32.416 31.700 0.045 0.000 0.898 320 L N 0.678 121.928 121.223 0.046 0.000 2.640 320 L HA 0.240 4.587 4.340 0.011 0.000 0.230 320 L C 0.479 177.402 176.870 0.087 0.000 1.123 320 L CA 0.264 55.128 54.840 0.040 0.000 0.900 320 L CB -0.272 41.795 42.059 0.013 0.000 1.146 320 L HN 0.448 nan 8.230 nan 0.000 0.484 321 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 321 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758