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 1scu_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAVEGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.264 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 N N 3.482 121.948 118.700 -0.390 0.000 2.518 2 N HA 0.884 5.623 4.740 -0.002 0.000 0.284 2 N C -1.475 173.618 175.510 -0.695 0.000 1.230 2 N CA -0.773 51.954 53.050 -0.539 0.000 0.941 2 N CB 1.131 39.274 38.487 -0.573 0.000 1.219 2 N HN 0.541 nan 8.380 nan 0.000 0.560 3 L N -0.504 120.361 121.223 -0.596 0.000 2.354 3 L HA 0.434 4.773 4.340 -0.002 0.000 0.264 3 L C -0.560 176.086 176.870 -0.373 0.000 1.008 3 L CA -0.933 53.635 54.840 -0.455 0.000 0.819 3 L CB 1.640 43.500 42.059 -0.333 0.000 1.339 3 L HN 0.527 nan 8.230 nan 0.000 0.420 4 H N 0.248 119.204 119.070 -0.190 0.000 2.629 4 H HA 0.012 4.567 4.556 -0.002 0.000 0.357 4 H C 0.623 175.822 175.328 -0.215 0.000 1.121 4 H CA 0.130 56.097 56.048 -0.136 0.000 1.406 4 H CB 1.418 31.052 29.762 -0.213 0.000 1.456 4 H HN 0.631 nan 8.280 nan 0.000 0.579 5 E N 2.419 122.670 120.200 0.084 0.000 2.086 5 E HA -0.353 3.996 4.350 -0.002 0.000 0.205 5 E C 1.543 178.140 176.600 -0.005 0.000 1.027 5 E CA 2.112 58.519 56.400 0.012 0.000 0.830 5 E CB -0.156 29.590 29.700 0.077 0.000 0.751 5 E HN 0.833 nan 8.360 nan 0.000 0.456 6 Y N 0.162 120.455 120.300 -0.012 0.000 2.207 6 Y HA -0.195 4.354 4.550 -0.002 0.000 0.287 6 Y C 2.153 178.003 175.900 -0.084 0.000 1.156 6 Y CA 1.450 59.520 58.100 -0.049 0.000 1.182 6 Y CB -0.781 37.656 38.460 -0.039 0.000 0.979 6 Y HN 0.058 nan 8.280 nan 0.000 0.521 7 Q N 0.957 120.378 119.800 -0.632 0.000 2.096 7 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 7 Q C 2.675 178.442 176.000 -0.389 0.000 0.982 7 Q CA 1.791 57.276 55.803 -0.529 0.000 0.850 7 Q CB -0.390 28.019 28.738 -0.548 0.000 0.901 7 Q HN 0.704 nan 8.270 nan 0.000 0.422 8 A N 1.128 123.667 122.820 -0.467 0.000 1.898 8 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 8 A C 1.876 178.805 177.584 -1.092 0.000 1.181 8 A CA 1.512 53.069 52.037 -0.800 0.000 0.620 8 A CB -0.303 18.175 19.000 -0.871 0.000 0.819 8 A HN 0.189 nan 8.150 nan 0.000 0.442 9 K N -0.513 119.497 120.400 -0.649 0.000 2.020 9 K HA -0.238 4.081 4.320 -0.002 0.000 0.212 9 K C 2.378 178.904 176.600 -0.123 0.000 1.050 9 K CA 1.909 58.014 56.287 -0.302 0.000 0.929 9 K CB -0.265 32.194 32.500 -0.067 0.000 0.714 9 K HN 0.601 nan 8.250 nan 0.000 0.443 10 Q N 0.744 120.485 119.800 -0.098 0.000 2.029 10 Q HA -0.218 4.121 4.340 -0.002 0.000 0.209 10 Q C 2.242 178.246 176.000 0.007 0.000 0.999 10 Q CA 1.759 57.555 55.803 -0.012 0.000 0.857 10 Q CB -0.278 28.459 28.738 -0.002 0.000 0.926 10 Q HN 0.287 nan 8.270 nan 0.000 0.415 11 L N -0.315 120.859 121.223 -0.082 0.000 1.978 11 L HA -0.257 4.082 4.340 -0.002 0.000 0.218 11 L C 2.318 179.356 176.870 0.279 0.000 1.075 11 L CA 1.263 56.129 54.840 0.043 0.000 0.767 11 L CB -0.466 41.527 42.059 -0.110 0.000 0.890 11 L HN 0.303 nan 8.230 nan 0.000 0.434 12 F N -0.145 119.815 119.950 0.017 0.000 2.271 12 F HA -0.269 4.257 4.527 -0.001 0.000 0.302 12 F C 2.434 178.279 175.800 0.074 0.000 1.063 12 F CA 1.017 59.031 58.000 0.024 0.000 1.362 12 F CB -1.416 37.579 39.000 -0.007 0.000 1.060 12 F HN 0.141 nan 8.300 nan 0.000 0.521 13 A N 0.150 123.148 122.820 0.297 0.000 1.903 13 A HA -0.109 4.210 4.320 -0.002 0.000 0.213 13 A C 2.333 180.005 177.584 0.147 0.000 1.185 13 A CA 0.908 53.050 52.037 0.175 0.000 0.628 13 A CB -0.628 18.440 19.000 0.113 0.000 0.830 13 A HN 0.323 nan 8.150 nan 0.000 0.446 14 R N -1.911 118.693 120.500 0.174 0.000 2.241 14 R HA -0.139 4.200 4.340 -0.002 0.000 0.224 14 R C 0.730 177.084 176.300 0.089 0.000 1.101 14 R CA 1.680 57.846 56.100 0.109 0.000 0.995 14 R CB -0.390 29.984 30.300 0.123 0.000 0.870 14 R HN 0.503 nan 8.270 nan 0.000 0.463 15 Y N -0.580 119.754 120.300 0.056 0.000 2.458 15 Y HA 0.351 4.900 4.550 -0.002 0.000 0.256 15 Y C 1.325 177.225 175.900 -0.001 0.000 1.159 15 Y CA 0.124 58.238 58.100 0.024 0.000 1.261 15 Y CB 1.106 39.579 38.460 0.022 0.000 1.119 15 Y HN 0.327 nan 8.280 nan 0.000 0.524 16 G N 0.710 109.587 108.800 0.128 0.000 2.142 16 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.225 16 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.225 16 G C -0.158 174.760 174.900 0.030 0.000 1.015 16 G CA -0.027 45.106 45.100 0.057 0.000 0.716 16 G HN 0.215 nan 8.290 nan 0.000 0.508 17 L N 0.262 121.505 121.223 0.033 0.000 2.416 17 L HA 0.626 4.965 4.340 -0.002 0.000 0.262 17 L C -1.728 175.131 176.870 -0.019 0.000 1.093 17 L CA -2.243 52.563 54.840 -0.058 0.000 0.801 17 L CB 1.007 42.925 42.059 -0.235 0.000 1.191 17 L HN -0.041 nan 8.230 nan 0.000 0.459 18 P HA 0.509 nan 4.420 nan 0.000 0.296 18 P C -1.292 176.019 177.300 0.019 0.000 1.306 18 P CA -0.282 62.813 63.100 -0.009 0.000 0.818 18 P CB 1.925 33.613 31.700 -0.021 0.000 0.969 19 A N 4.276 127.131 122.820 0.058 0.000 2.609 19 A HA 0.802 5.121 4.320 -0.002 0.000 0.291 19 A C -2.897 174.719 177.584 0.054 0.000 1.096 19 A CA -1.265 50.828 52.037 0.092 0.000 0.684 19 A CB 0.830 19.947 19.000 0.195 0.000 1.282 19 A HN 0.349 nan 8.150 nan 0.000 0.412 20 P HA 0.441 nan 4.420 nan 0.000 0.279 20 P C -0.434 176.858 177.300 -0.014 0.000 1.276 20 P CA -0.351 62.761 63.100 0.020 0.000 0.801 20 P CB 0.511 32.228 31.700 0.029 0.000 1.127 21 V N 0.201 120.098 119.914 -0.029 0.000 2.485 21 V HA 0.487 4.606 4.120 -0.002 0.000 0.287 21 V C 1.065 177.067 176.094 -0.155 0.000 1.022 21 V CA 0.824 63.064 62.300 -0.100 0.000 1.067 21 V CB -0.316 31.477 31.823 -0.049 0.000 0.967 21 V HN 0.932 nan 8.190 nan 0.000 0.479 22 G N 3.949 112.550 108.800 -0.332 0.000 2.673 22 G HA2 0.637 4.596 3.960 -0.002 0.000 0.292 22 G HA3 0.637 4.596 3.960 -0.002 0.000 0.292 22 G C -2.174 172.413 174.900 -0.522 0.000 1.450 22 G CA -0.505 44.417 45.100 -0.298 0.000 0.837 22 G HN 0.335 nan 8.290 nan 0.000 0.505 23 Y N -0.288 120.005 120.300 -0.013 0.000 2.492 23 Y HA 0.703 5.252 4.550 -0.002 0.000 0.346 23 Y C 0.436 176.271 175.900 -0.107 0.000 0.997 23 Y CA -0.814 57.252 58.100 -0.056 0.000 1.025 23 Y CB 2.612 41.035 38.460 -0.061 0.000 1.263 23 Y HN 0.842 nan 8.280 nan 0.000 0.454 24 A N 2.038 124.846 122.820 -0.021 0.000 2.274 24 A HA 0.707 5.026 4.320 -0.002 0.000 0.309 24 A C -0.841 176.626 177.584 -0.195 0.000 1.226 24 A CA -0.381 51.507 52.037 -0.247 0.000 0.853 24 A CB -0.243 18.358 19.000 -0.665 0.000 1.146 24 A HN 0.807 nan 8.150 nan 0.000 0.518 25 C N 1.058 120.253 119.300 -0.174 0.000 2.614 25 C HA 0.787 5.246 4.460 -0.002 0.000 0.320 25 C C 1.147 176.050 174.990 -0.144 0.000 1.200 25 C CA -0.131 58.806 59.018 -0.135 0.000 1.700 25 C CB 1.547 29.233 27.740 -0.091 0.000 2.275 25 C HN 0.877 nan 8.230 nan 0.000 0.492 26 T N -1.987 112.497 114.554 -0.117 0.000 3.275 26 T HA 0.344 4.693 4.350 -0.002 0.000 0.298 26 T C -0.039 174.615 174.700 -0.077 0.000 0.988 26 T CA -0.011 62.028 62.100 -0.101 0.000 0.936 26 T CB -0.191 68.620 68.868 -0.094 0.000 1.159 26 T HN 1.024 nan 8.240 nan 0.000 0.519 27 T N -1.550 112.959 114.554 -0.074 0.000 3.289 27 T HA 0.383 4.732 4.350 -0.002 0.000 0.370 27 T C -2.920 171.744 174.700 -0.060 0.000 1.546 27 T CA -1.049 61.014 62.100 -0.061 0.000 1.144 27 T CB 1.816 70.650 68.868 -0.056 0.000 1.379 27 T HN -0.328 nan 8.240 nan 0.000 0.478 28 P HA -0.205 nan 4.420 nan 0.000 0.215 28 P C 1.696 178.966 177.300 -0.051 0.000 1.163 28 P CA 1.471 64.547 63.100 -0.040 0.000 0.894 28 P CB 0.017 31.699 31.700 -0.029 0.000 0.791 29 R N 0.266 120.735 120.500 -0.051 0.000 2.136 29 R HA -0.239 4.100 4.340 -0.002 0.000 0.242 29 R C 2.186 178.440 176.300 -0.077 0.000 1.131 29 R CA 2.149 58.213 56.100 -0.059 0.000 0.937 29 R CB -0.731 29.537 30.300 -0.054 0.000 0.863 29 R HN 0.184 nan 8.270 nan 0.000 0.435 30 E N -0.206 119.945 120.200 -0.081 0.000 2.021 30 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 30 E C 2.046 178.578 176.600 -0.114 0.000 1.015 30 E CA 1.408 57.746 56.400 -0.103 0.000 0.824 30 E CB -0.341 29.300 29.700 -0.098 0.000 0.762 30 E HN 0.540 nan 8.360 nan 0.000 0.454 31 A N 1.586 124.351 122.820 -0.092 0.000 1.881 31 A HA -0.344 3.975 4.320 -0.002 0.000 0.219 31 A C 2.099 179.608 177.584 -0.125 0.000 1.215 31 A CA 2.321 54.307 52.037 -0.086 0.000 0.648 31 A CB -0.913 18.056 19.000 -0.052 0.000 0.832 31 A HN 0.427 nan 8.150 nan 0.000 0.455 32 E N -0.336 119.798 120.200 -0.111 0.000 2.130 32 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 32 E C 1.900 178.407 176.600 -0.156 0.000 0.998 32 E CA 1.650 57.970 56.400 -0.132 0.000 0.806 32 E CB -0.181 29.467 29.700 -0.086 0.000 0.738 32 E HN 0.780 nan 8.360 nan 0.000 0.459 33 E N -0.195 119.922 120.200 -0.138 0.000 2.152 33 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 33 E C 2.049 178.547 176.600 -0.171 0.000 0.983 33 E CA 0.581 56.897 56.400 -0.141 0.000 0.818 33 E CB -0.083 29.540 29.700 -0.129 0.000 0.758 33 E HN 0.384 nan 8.360 nan 0.000 0.467 34 A N 1.830 124.533 122.820 -0.194 0.000 1.948 34 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 34 A C 2.459 179.982 177.584 -0.101 0.000 1.177 34 A CA 1.742 53.688 52.037 -0.153 0.000 0.636 34 A CB -0.789 18.210 19.000 -0.003 0.000 0.815 34 A HN 0.309 nan 8.150 nan 0.000 0.449 35 A N -0.102 122.532 122.820 -0.310 0.000 1.985 35 A HA -0.247 4.072 4.320 -0.002 0.000 0.223 35 A C 2.349 179.940 177.584 0.012 0.000 1.189 35 A CA 2.798 54.497 52.037 -0.564 0.000 0.658 35 A CB -0.867 17.623 19.000 -0.850 0.000 0.820 35 A HN 0.848 nan 8.150 nan 0.000 0.464 36 S N -0.553 115.158 115.700 0.019 0.000 2.483 36 S HA 0.031 4.500 4.470 -0.002 0.000 0.221 36 S C 1.476 176.141 174.600 0.110 0.000 1.030 36 S CA 0.583 58.850 58.200 0.111 0.000 0.925 36 S CB -0.053 63.189 63.200 0.071 0.000 0.795 36 S HN 0.764 nan 8.310 nan 0.000 0.511 37 K N 1.266 121.704 120.400 0.062 0.000 2.439 37 K HA 0.222 4.541 4.320 -0.002 0.000 0.197 37 K C 1.412 178.169 176.600 0.261 0.000 1.041 37 K CA 0.644 56.986 56.287 0.092 0.000 0.970 37 K CB -0.199 32.259 32.500 -0.071 0.000 0.773 37 K HN 0.355 nan 8.250 nan 0.000 0.479 38 I N 0.380 121.124 120.570 0.289 0.000 2.628 38 I HA 0.018 4.187 4.170 -0.002 0.000 0.255 38 I C 1.076 177.362 176.117 0.283 0.000 1.119 38 I CA 0.739 62.239 61.300 0.332 0.000 1.448 38 I CB 0.234 38.477 38.000 0.404 0.000 1.133 38 I HN 0.389 nan 8.210 nan 0.000 0.438 39 G N 0.406 109.401 108.800 0.325 0.000 2.409 39 G HA2 0.042 4.002 3.960 -0.002 0.000 0.421 39 G HA3 0.042 4.002 3.960 -0.002 0.000 0.421 39 G C -0.488 174.602 174.900 0.317 0.000 1.259 39 G CA -0.458 44.793 45.100 0.251 0.000 1.011 39 G HN 0.462 nan 8.290 nan 0.000 0.497 40 A N -0.094 122.783 122.820 0.095 0.000 2.483 40 A HA 0.685 5.004 4.320 -0.002 0.000 0.238 40 A C 1.449 178.729 177.584 -0.507 0.000 1.070 40 A CA 1.642 53.621 52.037 -0.096 0.000 0.770 40 A CB 0.158 19.079 19.000 -0.131 0.000 1.008 40 A HN 2.383 nan 8.150 nan 0.000 0.497 41 G N 1.217 109.185 108.800 -1.387 0.000 2.928 41 G HA2 0.509 4.468 3.960 -0.002 0.000 0.163 41 G HA3 0.509 4.468 3.960 -0.002 0.000 0.163 41 G C -1.988 172.381 174.900 -0.885 0.000 1.573 41 G CA -0.330 43.526 45.100 -2.073 0.000 1.084 41 G HN 0.669 nan 8.290 nan 0.000 0.569 42 P HA 0.123 nan 4.420 nan 0.000 0.273 42 P C -0.585 176.359 177.300 -0.593 0.000 1.258 42 P CA 0.097 62.709 63.100 -0.813 0.000 0.802 42 P CB 0.502 32.050 31.700 -0.254 0.000 1.040 43 W N -2.705 118.599 121.300 0.006 0.000 3.032 43 W HA 0.498 5.157 4.660 -0.002 0.000 0.341 43 W C -1.317 175.198 176.519 -0.006 0.000 1.202 43 W CA -1.190 56.161 57.345 0.009 0.000 1.132 43 W CB 1.143 30.619 29.460 0.028 0.000 1.465 43 W HN -0.062 nan 8.180 nan 0.000 0.576 44 V N 1.967 122.042 119.914 0.269 0.000 2.532 44 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 44 V C -0.020 176.134 176.094 0.100 0.000 1.041 44 V CA -0.901 61.475 62.300 0.126 0.000 0.926 44 V CB 1.172 33.047 31.823 0.087 0.000 0.992 44 V HN 0.350 nan 8.190 nan 0.000 0.457 45 V N 1.758 121.688 119.914 0.026 0.000 2.487 45 V HA 0.680 4.799 4.120 -0.002 0.000 0.298 45 V C -0.613 175.583 176.094 0.171 0.000 1.028 45 V CA -0.935 61.430 62.300 0.109 0.000 0.860 45 V CB 1.213 33.069 31.823 0.056 0.000 0.991 45 V HN 0.875 nan 8.190 nan 0.000 0.427 46 K N 3.308 123.823 120.400 0.193 0.000 2.345 46 K HA 0.623 4.942 4.320 -0.002 0.000 0.255 46 K C -0.832 175.821 176.600 0.088 0.000 0.934 46 K CA -0.409 55.961 56.287 0.138 0.000 0.801 46 K CB 2.058 34.600 32.500 0.070 0.000 1.137 46 K HN 0.785 nan 8.250 nan 0.000 0.424 47 C N 2.246 121.546 119.300 -0.000 0.000 2.700 47 C HA 0.109 4.568 4.460 -0.002 0.000 0.397 47 C C 0.002 174.939 174.990 -0.088 0.000 1.301 47 C CA -0.218 58.691 59.018 -0.183 0.000 2.219 47 C CB 0.041 27.550 27.740 -0.385 0.000 2.699 47 C HN 0.595 nan 8.230 nan 0.000 0.669 48 Q N 1.835 121.581 119.800 -0.091 0.000 2.339 48 Q HA 0.638 4.977 4.340 -0.002 0.000 0.268 48 Q C -0.817 175.209 176.000 0.043 0.000 1.027 48 Q CA -0.103 55.706 55.803 0.010 0.000 0.759 48 Q CB 1.831 30.538 28.738 -0.051 0.000 1.244 48 Q HN 0.578 nan 8.270 nan 0.000 0.464 49 V N 2.161 122.150 119.914 0.125 0.000 3.114 49 V HA 0.253 4.372 4.120 -0.002 0.000 0.308 49 V C 0.384 176.529 176.094 0.084 0.000 1.168 49 V CA -0.381 61.963 62.300 0.074 0.000 1.015 49 V CB 2.167 33.971 31.823 -0.033 0.000 1.050 49 V HN 0.792 nan 8.190 nan 0.000 0.433 50 H N 2.000 121.041 119.070 -0.049 0.000 2.357 50 H HA 0.213 4.768 4.556 -0.002 0.000 0.301 50 H C 1.285 176.547 175.328 -0.111 0.000 1.082 50 H CA 1.307 57.262 56.048 -0.155 0.000 1.342 50 H CB -0.285 29.359 29.762 -0.195 0.000 1.389 50 H HN 0.727 nan 8.280 nan 0.000 0.511 51 A N 0.762 123.600 122.820 0.030 0.000 2.475 51 A HA 0.418 4.737 4.320 -0.002 0.000 0.239 51 A C 1.225 178.756 177.584 -0.088 0.000 1.087 51 A CA 0.565 52.570 52.037 -0.054 0.000 0.779 51 A CB -0.203 18.741 19.000 -0.094 0.000 1.036 51 A HN 0.442 nan 8.150 nan 0.000 0.506 52 G N -2.218 106.482 108.800 -0.167 0.000 2.667 52 G HA2 0.597 4.556 3.960 -0.002 0.000 0.310 52 G HA3 0.597 4.556 3.960 -0.002 0.000 0.310 52 G C 0.721 175.444 174.900 -0.297 0.000 1.259 52 G CA -0.157 44.842 45.100 -0.168 0.000 1.019 52 G HN 2.259 nan 8.290 nan 0.000 0.496 53 G N -0.907 107.805 108.800 -0.147 0.000 2.272 53 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.280 53 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.280 53 G C 1.066 175.937 174.900 -0.048 0.000 1.067 53 G CA 0.719 45.786 45.100 -0.055 0.000 0.902 53 G HN 0.726 nan 8.290 nan 0.000 0.500 54 R N -0.348 120.124 120.500 -0.046 0.000 2.148 54 R HA 0.049 4.388 4.340 -0.002 0.000 0.227 54 R C 2.939 179.237 176.300 -0.002 0.000 1.103 54 R CA 1.387 57.459 56.100 -0.046 0.000 0.983 54 R CB -0.296 29.971 30.300 -0.056 0.000 0.874 54 R HN 0.499 nan 8.270 nan 0.000 0.451 55 G N 1.607 110.424 108.800 0.029 0.000 2.604 55 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.216 55 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.216 55 G C 1.015 175.959 174.900 0.074 0.000 1.265 55 G CA 1.011 46.140 45.100 0.049 0.000 0.804 55 G HN 0.135 nan 8.290 nan 0.000 0.579 56 K N 1.144 121.603 120.400 0.098 0.000 2.097 56 K HA -0.156 4.163 4.320 -0.002 0.000 0.214 56 K C 2.694 179.364 176.600 0.117 0.000 1.052 56 K CA 1.688 58.043 56.287 0.113 0.000 0.932 56 K CB -0.963 31.627 32.500 0.150 0.000 0.716 56 K HN 0.323 nan 8.250 nan 0.000 0.455 57 A N -0.302 122.586 122.820 0.114 0.000 2.139 57 A HA 0.029 4.348 4.320 -0.002 0.000 0.221 57 A C 1.594 179.288 177.584 0.183 0.000 1.159 57 A CA 1.589 53.703 52.037 0.129 0.000 0.662 57 A CB -0.880 18.166 19.000 0.078 0.000 0.796 57 A HN 0.517 nan 8.150 nan 0.000 0.463 58 G N -2.759 106.135 108.800 0.155 0.000 2.149 58 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.235 58 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.235 58 G C 0.844 175.895 174.900 0.252 0.000 1.018 58 G CA 0.410 45.639 45.100 0.213 0.000 0.728 58 G HN 1.429 nan 8.290 nan 0.000 0.508 59 G N -1.206 107.621 108.800 0.044 0.000 3.284 59 G HA2 0.520 4.479 3.960 -0.002 0.000 0.236 59 G HA3 0.520 4.479 3.960 -0.002 0.000 0.236 59 G C 0.133 175.046 174.900 0.022 0.000 1.158 59 G CA 0.667 45.659 45.100 -0.180 0.000 0.774 59 G HN 1.063 nan 8.290 nan 0.000 0.545 60 V N -0.613 119.320 119.914 0.030 0.000 2.971 60 V HA 0.713 4.832 4.120 -0.002 0.000 0.309 60 V C -0.651 175.354 176.094 -0.148 0.000 1.130 60 V CA -0.968 61.307 62.300 -0.041 0.000 0.964 60 V CB 2.466 34.283 31.823 -0.009 0.000 1.029 60 V HN 0.183 nan 8.190 nan 0.000 0.427 61 K N 1.396 121.647 120.400 -0.249 0.000 2.598 61 K HA 0.666 4.985 4.320 -0.002 0.000 0.271 61 K C -1.897 174.603 176.600 -0.166 0.000 0.947 61 K CA -0.421 55.717 56.287 -0.247 0.000 0.854 61 K CB 2.577 34.759 32.500 -0.530 0.000 1.401 61 K HN 0.437 nan 8.250 nan 0.000 0.415 62 V N 3.016 122.883 119.914 -0.078 0.000 2.743 62 V HA 0.645 4.764 4.120 -0.002 0.000 0.301 62 V C -0.667 175.435 176.094 0.014 0.000 1.057 62 V CA -0.312 61.981 62.300 -0.011 0.000 1.006 62 V CB 1.702 33.526 31.823 0.003 0.000 1.024 62 V HN 0.528 nan 8.190 nan 0.000 0.473 63 V N 3.456 123.437 119.914 0.113 0.000 3.087 63 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 63 V C 0.087 176.344 176.094 0.271 0.000 1.187 63 V CA -0.726 61.671 62.300 0.162 0.000 0.999 63 V CB 2.316 34.223 31.823 0.140 0.000 1.049 63 V HN 0.777 nan 8.190 nan 0.000 0.431 64 N N 0.854 119.683 118.700 0.214 0.000 2.220 64 N HA 0.163 4.902 4.740 -0.002 0.000 0.195 64 N C 0.003 175.708 175.510 0.326 0.000 1.123 64 N CA 0.570 53.738 53.050 0.196 0.000 0.874 64 N CB 0.693 39.200 38.487 0.033 0.000 0.995 64 N HN 0.869 nan 8.380 nan 0.000 0.498 65 S N -1.438 114.482 115.700 0.366 0.000 2.537 65 S HA 0.399 4.868 4.470 -0.002 0.000 0.270 65 S C 0.712 175.405 174.600 0.155 0.000 1.142 65 S CA -0.854 57.520 58.200 0.290 0.000 0.870 65 S CB 2.514 65.806 63.200 0.154 0.000 1.112 65 S HN -0.097 nan 8.310 nan 0.000 0.466 66 K N 1.534 121.982 120.400 0.080 0.000 2.015 66 K HA -0.275 4.044 4.320 -0.002 0.000 0.220 66 K C 1.519 178.105 176.600 -0.023 0.000 1.055 66 K CA 2.433 58.679 56.287 -0.068 0.000 0.951 66 K CB -0.642 31.832 32.500 -0.044 0.000 0.725 66 K HN 0.746 nan 8.250 nan 0.000 0.449 67 E N 1.238 121.449 120.200 0.018 0.000 2.172 67 E HA -0.251 4.098 4.350 -0.002 0.000 0.213 67 E C 1.821 178.445 176.600 0.040 0.000 1.051 67 E CA 2.071 58.487 56.400 0.026 0.000 0.860 67 E CB -0.373 29.350 29.700 0.038 0.000 0.755 67 E HN 0.300 nan 8.360 nan 0.000 0.462 68 D N -0.187 120.249 120.400 0.060 0.000 2.117 68 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 68 D C 1.994 178.352 176.300 0.097 0.000 0.987 68 D CA 0.737 54.784 54.000 0.079 0.000 0.829 68 D CB -0.173 40.683 40.800 0.093 0.000 0.961 68 D HN 0.179 nan 8.370 nan 0.000 0.460 69 I N 0.503 121.110 120.570 0.061 0.000 2.179 69 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 69 I C 2.455 178.636 176.117 0.105 0.000 1.088 69 I CA 0.862 62.204 61.300 0.070 0.000 1.357 69 I CB -0.156 37.797 38.000 -0.078 0.000 1.051 69 I HN -0.053 nan 8.210 nan 0.000 0.409 70 R N 1.280 121.801 120.500 0.036 0.000 2.303 70 R HA -0.153 4.186 4.340 -0.002 0.000 0.225 70 R C 1.911 178.246 176.300 0.059 0.000 1.114 70 R CA 1.396 57.512 56.100 0.027 0.000 1.007 70 R CB -0.078 30.222 30.300 0.000 0.000 0.861 70 R HN 0.384 nan 8.270 nan 0.000 0.471 71 A N 0.037 122.919 122.820 0.103 0.000 1.924 71 A HA 0.017 4.336 4.320 -0.002 0.000 0.211 71 A C 1.738 179.435 177.584 0.188 0.000 1.198 71 A CA 0.253 52.356 52.037 0.110 0.000 0.657 71 A CB -0.588 18.476 19.000 0.106 0.000 0.852 71 A HN 0.425 nan 8.150 nan 0.000 0.454 72 F N 1.807 121.807 119.950 0.083 0.000 2.065 72 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 72 F C 2.501 178.449 175.800 0.246 0.000 1.112 72 F CA 1.270 59.385 58.000 0.192 0.000 1.212 72 F CB -0.873 38.239 39.000 0.187 0.000 0.975 72 F HN 0.250 nan 8.300 nan 0.000 0.476 73 A N 0.199 123.087 122.820 0.113 0.000 1.892 73 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 73 A C 2.201 179.765 177.584 -0.034 0.000 1.188 73 A CA 1.972 53.977 52.037 -0.052 0.000 0.631 73 A CB -1.054 17.944 19.000 -0.003 0.000 0.822 73 A HN 0.584 nan 8.150 nan 0.000 0.447 74 E N -0.538 119.662 120.200 0.000 0.000 2.085 74 E HA -0.224 4.126 4.350 -0.002 0.000 0.194 74 E C 1.994 178.556 176.600 -0.063 0.000 0.994 74 E CA 1.110 57.495 56.400 -0.025 0.000 0.801 74 E CB -0.319 29.373 29.700 -0.013 0.000 0.743 74 E HN 0.698 nan 8.360 nan 0.000 0.453 75 N N -0.558 118.090 118.700 -0.087 0.000 2.120 75 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 75 N C 1.284 176.592 175.510 -0.337 0.000 1.024 75 N CA 1.168 54.065 53.050 -0.255 0.000 0.852 75 N CB 0.005 38.281 38.487 -0.351 0.000 1.003 75 N HN 0.248 nan 8.380 nan 0.000 0.424 76 W N 0.721 121.876 121.300 -0.241 0.000 2.915 76 W HA 0.373 5.032 4.660 -0.001 0.000 0.276 76 W C 0.139 176.538 176.519 -0.199 0.000 1.215 76 W CA -0.722 56.473 57.345 -0.250 0.000 1.514 76 W CB 0.290 29.454 29.460 -0.494 0.000 1.017 76 W HN -0.146 nan 8.180 nan 0.000 0.598 77 L N 1.589 122.850 121.223 0.063 0.000 2.584 77 L HA 0.143 4.482 4.340 -0.002 0.000 0.272 77 L C 1.429 178.306 176.870 0.011 0.000 1.195 77 L CA 1.471 56.313 54.840 0.002 0.000 0.920 77 L CB 0.003 42.042 42.059 -0.034 0.000 1.173 77 L HN 0.425 nan 8.230 nan 0.000 0.489 78 G N 2.072 110.880 108.800 0.014 0.000 2.234 78 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.235 78 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.235 78 G C 0.226 175.147 174.900 0.034 0.000 0.997 78 G CA 0.028 45.135 45.100 0.011 0.000 0.623 78 G HN 0.555 nan 8.290 nan 0.000 0.514 79 K N 0.567 121.014 120.400 0.080 0.000 2.132 79 K HA 0.743 5.062 4.320 -0.002 0.000 0.241 79 K C 0.005 176.691 176.600 0.143 0.000 1.000 79 K CA -0.943 55.405 56.287 0.100 0.000 0.911 79 K CB 1.404 33.953 32.500 0.081 0.000 1.093 79 K HN 0.283 nan 8.250 nan 0.000 0.460 80 R N 0.746 121.323 120.500 0.128 0.000 2.428 80 R HA 0.358 4.697 4.340 -0.002 0.000 0.294 80 R C -0.329 176.089 176.300 0.196 0.000 1.000 80 R CA -0.811 55.360 56.100 0.118 0.000 0.960 80 R CB 0.787 31.131 30.300 0.073 0.000 1.076 80 R HN 0.419 nan 8.270 nan 0.000 0.475 81 L N 3.000 124.299 121.223 0.127 0.000 2.307 81 L HA 0.433 4.772 4.340 -0.002 0.000 0.282 81 L C -0.870 176.044 176.870 0.074 0.000 1.051 81 L CA -0.813 54.097 54.840 0.116 0.000 0.804 81 L CB 1.815 43.820 42.059 -0.090 0.000 1.197 81 L HN 0.374 nan 8.230 nan 0.000 0.431 82 V N 3.413 123.388 119.914 0.102 0.000 2.487 82 V HA 0.468 4.587 4.120 -0.002 0.000 0.298 82 V C 0.342 176.468 176.094 0.053 0.000 1.028 82 V CA -0.378 61.962 62.300 0.066 0.000 0.860 82 V CB 2.062 33.933 31.823 0.079 0.000 0.991 82 V HN 0.950 nan 8.190 nan 0.000 0.427 83 T N 1.304 115.863 114.554 0.009 0.000 2.807 83 T HA 0.419 4.768 4.350 -0.002 0.000 0.277 83 T C 0.997 175.710 174.700 0.022 0.000 1.006 83 T CA -0.040 62.051 62.100 -0.014 0.000 1.006 83 T CB 1.125 69.911 68.868 -0.136 0.000 1.274 83 T HN 0.593 nan 8.240 nan 0.000 0.569 84 Y N 0.159 120.477 120.300 0.029 0.000 2.333 84 Y HA 0.119 4.668 4.550 -0.002 0.000 0.290 84 Y C 2.055 177.966 175.900 0.019 0.000 1.144 84 Y CA 1.023 59.138 58.100 0.024 0.000 1.228 84 Y CB -0.947 37.526 38.460 0.022 0.000 0.985 84 Y HN 0.601 nan 8.280 nan 0.000 0.542 85 Q N 1.283 120.951 119.800 -0.221 0.000 2.319 85 Q HA 0.130 4.469 4.340 -0.002 0.000 0.202 85 Q C 0.952 176.914 176.000 -0.062 0.000 0.896 85 Q CA 0.542 56.272 55.803 -0.122 0.000 0.942 85 Q CB 0.210 28.816 28.738 -0.220 0.000 1.083 85 Q HN 0.636 nan 8.270 nan 0.000 0.510 86 T N -1.446 113.082 114.554 -0.044 0.000 2.973 86 T HA 0.120 4.469 4.350 -0.002 0.000 0.308 86 T C 0.013 174.718 174.700 0.010 0.000 1.177 86 T CA -0.443 61.647 62.100 -0.017 0.000 0.938 86 T CB 0.926 69.789 68.868 -0.009 0.000 1.791 86 T HN -0.056 nan 8.240 nan 0.000 0.581 87 D N -0.678 119.732 120.400 0.016 0.000 2.795 87 D HA 0.493 5.132 4.640 -0.002 0.000 0.335 87 D C 1.123 177.441 176.300 0.031 0.000 1.262 87 D CA 0.198 54.212 54.000 0.022 0.000 0.885 87 D CB -0.521 40.290 40.800 0.017 0.000 1.047 87 D HN 0.967 nan 8.370 nan 0.000 0.500 88 A N 2.907 125.749 122.820 0.038 0.000 4.174 88 A HA -0.320 3.999 4.320 -0.002 0.000 0.264 88 A C 0.887 178.495 177.584 0.040 0.000 0.875 88 A CA 1.867 53.928 52.037 0.041 0.000 1.029 88 A CB -2.000 17.021 19.000 0.036 0.000 0.990 88 A HN 0.613 nan 8.150 nan 0.000 0.703 89 N N -1.455 117.267 118.700 0.037 0.000 2.726 89 N HA 0.427 5.166 4.740 -0.002 0.000 0.253 89 N C 0.582 176.113 175.510 0.034 0.000 1.530 89 N CA 0.140 53.212 53.050 0.037 0.000 0.772 89 N CB 0.098 38.606 38.487 0.034 0.000 1.220 89 N HN 0.748 nan 8.380 nan 0.000 0.508 90 G N 1.000 109.825 108.800 0.041 0.000 3.483 90 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.255 90 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.255 90 G C -0.010 174.901 174.900 0.018 0.000 1.284 90 G CA 0.166 45.286 45.100 0.033 0.000 0.913 90 G HN 0.559 nan 8.290 nan 0.000 0.633 91 Q N 0.282 120.081 119.800 -0.001 0.000 2.260 91 Q HA 0.324 4.663 4.340 -0.002 0.000 0.242 91 Q C -2.124 173.872 176.000 -0.007 0.000 0.932 91 Q CA -1.410 54.381 55.803 -0.019 0.000 0.891 91 Q CB 1.531 30.238 28.738 -0.053 0.000 1.222 91 Q HN 0.257 nan 8.270 nan 0.000 0.453 92 P HA 0.076 nan 4.420 nan 0.000 0.286 92 P C -1.177 176.112 177.300 -0.018 0.000 1.269 92 P CA -0.200 62.900 63.100 0.000 0.000 0.787 92 P CB 0.851 32.548 31.700 -0.005 0.000 0.920 93 V N 4.481 124.390 119.914 -0.009 0.000 2.353 93 V HA 0.211 4.330 4.120 -0.002 0.000 0.264 93 V C 1.102 177.164 176.094 -0.053 0.000 1.049 93 V CA -0.032 62.238 62.300 -0.049 0.000 0.896 93 V CB 0.176 31.964 31.823 -0.058 0.000 1.025 93 V HN 0.489 nan 8.190 nan 0.000 0.475 94 N N 3.340 121.992 118.700 -0.080 0.000 2.220 94 N HA 0.140 4.879 4.740 -0.002 0.000 0.195 94 N C 0.241 175.681 175.510 -0.115 0.000 1.123 94 N CA 0.122 53.124 53.050 -0.079 0.000 0.874 94 N CB 1.029 39.481 38.487 -0.059 0.000 0.995 94 N HN 0.766 nan 8.380 nan 0.000 0.498 95 Q N -0.095 119.613 119.800 -0.153 0.000 2.534 95 Q HA 0.540 4.879 4.340 -0.002 0.000 0.290 95 Q C -1.143 174.753 176.000 -0.173 0.000 0.991 95 Q CA -0.583 55.110 55.803 -0.183 0.000 0.783 95 Q CB 2.677 31.256 28.738 -0.265 0.000 1.470 95 Q HN -0.095 nan 8.270 nan 0.000 0.406 96 I N 1.387 121.861 120.570 -0.160 0.000 2.769 96 I HA 0.400 4.569 4.170 -0.002 0.000 0.298 96 I C -1.185 174.884 176.117 -0.080 0.000 1.128 96 I CA -0.965 60.272 61.300 -0.105 0.000 1.031 96 I CB 2.460 40.407 38.000 -0.088 0.000 1.235 96 I HN 0.489 nan 8.210 nan 0.000 0.423 97 L N 6.021 127.234 121.223 -0.017 0.000 2.295 97 L HA 0.551 4.890 4.340 -0.002 0.000 0.285 97 L C -1.062 175.834 176.870 0.043 0.000 1.035 97 L CA -0.575 54.262 54.840 -0.005 0.000 0.806 97 L CB 1.713 43.792 42.059 0.033 0.000 1.214 97 L HN 0.278 nan 8.230 nan 0.000 0.426 98 V N 5.046 124.986 119.914 0.042 0.000 2.370 98 V HA 0.394 4.513 4.120 -0.002 0.000 0.283 98 V C -0.267 175.871 176.094 0.074 0.000 1.023 98 V CA -0.419 61.917 62.300 0.060 0.000 0.857 98 V CB 1.676 33.514 31.823 0.026 0.000 0.985 98 V HN 0.891 nan 8.190 nan 0.000 0.443 99 E N 4.107 124.371 120.200 0.107 0.000 2.416 99 E HA 0.852 5.201 4.350 -0.002 0.000 0.273 99 E C -0.596 176.124 176.600 0.201 0.000 0.935 99 E CA -1.097 55.369 56.400 0.109 0.000 0.784 99 E CB 2.027 31.757 29.700 0.051 0.000 1.301 99 E HN 0.646 nan 8.360 nan 0.000 0.454 100 A N 1.003 123.924 122.820 0.167 0.000 2.483 100 A HA 0.516 4.835 4.320 -0.002 0.000 0.238 100 A C 0.426 178.067 177.584 0.095 0.000 1.070 100 A CA 0.239 52.376 52.037 0.167 0.000 0.770 100 A CB 0.048 19.102 19.000 0.090 0.000 1.008 100 A HN 0.748 nan 8.150 nan 0.000 0.497 101 A N 1.420 124.262 122.820 0.037 0.000 2.346 101 A HA 0.622 4.941 4.320 -0.002 0.000 0.252 101 A C 0.497 178.080 177.584 -0.001 0.000 1.089 101 A CA 0.272 52.313 52.037 0.007 0.000 0.797 101 A CB 0.092 19.065 19.000 -0.045 0.000 1.047 101 A HN 0.969 nan 8.150 nan 0.000 0.494 102 T N 0.764 115.319 114.554 0.002 0.000 2.912 102 T HA 0.463 4.812 4.350 -0.002 0.000 0.299 102 T C -1.653 173.046 174.700 -0.002 0.000 1.052 102 T CA -0.498 61.603 62.100 0.003 0.000 0.996 102 T CB 1.341 70.219 68.868 0.016 0.000 1.070 102 T HN 0.557 nan 8.240 nan 0.000 0.465 103 D N 2.140 122.538 120.400 -0.004 0.000 2.441 103 D HA 0.325 4.964 4.640 -0.002 0.000 0.221 103 D C -0.027 176.276 176.300 0.005 0.000 1.156 103 D CA -0.263 53.735 54.000 -0.003 0.000 0.896 103 D CB -0.045 40.750 40.800 -0.009 0.000 1.028 103 D HN 0.400 nan 8.370 nan 0.000 0.509 104 I N 2.098 122.674 120.570 0.009 0.000 2.578 104 I HA 0.062 4.231 4.170 -0.002 0.000 0.286 104 I C 1.384 177.510 176.117 0.015 0.000 1.126 104 I CA -0.043 61.267 61.300 0.016 0.000 1.380 104 I CB 0.942 38.955 38.000 0.021 0.000 1.408 104 I HN 0.436 nan 8.210 nan 0.000 0.532 105 A N 6.766 129.595 122.820 0.016 0.000 1.859 105 A HA 0.126 4.445 4.320 -0.002 0.000 0.212 105 A C 0.990 178.585 177.584 0.019 0.000 1.238 105 A CA 0.877 52.923 52.037 0.015 0.000 0.613 105 A CB 0.188 19.196 19.000 0.014 0.000 0.904 105 A HN 0.653 nan 8.150 nan 0.000 0.457 106 K N 0.290 120.705 120.400 0.025 0.000 2.498 106 K HA 0.380 4.699 4.320 -0.002 0.000 0.254 106 K C -1.771 174.855 176.600 0.042 0.000 0.933 106 K CA -0.406 55.900 56.287 0.031 0.000 0.806 106 K CB 1.551 34.068 32.500 0.027 0.000 1.301 106 K HN 0.402 nan 8.250 nan 0.000 0.432 107 E N 5.290 125.520 120.200 0.050 0.000 2.092 107 E HA 0.271 4.620 4.350 -0.002 0.000 0.271 107 E C -0.190 176.465 176.600 0.091 0.000 0.919 107 E CA -0.558 55.882 56.400 0.067 0.000 0.760 107 E CB 1.263 31.004 29.700 0.068 0.000 1.106 107 E HN 0.313 nan 8.360 nan 0.000 0.408 108 L N 1.914 123.202 121.223 0.109 0.000 2.635 108 L HA 0.518 4.857 4.340 -0.002 0.000 0.250 108 L C -0.441 176.562 176.870 0.221 0.000 1.117 108 L CA -1.186 53.746 54.840 0.153 0.000 0.834 108 L CB 0.378 42.530 42.059 0.155 0.000 1.544 108 L HN 0.562 nan 8.230 nan 0.000 0.511 109 Y N 0.739 121.098 120.300 0.099 0.000 2.406 109 Y HA 0.606 5.155 4.550 -0.002 0.000 0.340 109 Y C -1.455 174.529 175.900 0.142 0.000 0.975 109 Y CA -0.718 57.443 58.100 0.101 0.000 1.056 109 Y CB 1.510 40.016 38.460 0.076 0.000 1.210 109 Y HN 0.325 nan 8.280 nan 0.000 0.448 110 L N 6.191 127.063 121.223 -0.585 0.000 2.436 110 L HA 0.901 5.240 4.340 -0.002 0.000 0.268 110 L C -0.786 175.702 176.870 -0.638 0.000 0.974 110 L CA -0.385 54.276 54.840 -0.300 0.000 0.826 110 L CB 1.814 43.858 42.059 -0.026 0.000 1.291 110 L HN 0.945 nan 8.230 nan 0.000 0.406 111 G N 2.653 111.325 108.800 -0.214 0.000 2.645 111 G HA2 0.852 4.811 3.960 -0.002 0.000 0.292 111 G HA3 0.852 4.811 3.960 -0.002 0.000 0.292 111 G C -2.103 172.747 174.900 -0.082 0.000 1.415 111 G CA -0.015 44.993 45.100 -0.153 0.000 0.785 111 G HN 0.906 nan 8.290 nan 0.000 0.483 112 A N -1.261 121.416 122.820 -0.238 0.000 2.594 112 A HA 0.941 5.260 4.320 -0.002 0.000 0.296 112 A C -0.785 176.629 177.584 -0.282 0.000 1.056 112 A CA 0.052 51.792 52.037 -0.495 0.000 0.693 112 A CB 1.285 19.320 19.000 -1.609 0.000 1.278 112 A HN 2.293 nan 8.150 nan 0.000 0.408 113 V N -1.820 117.928 119.914 -0.276 0.000 3.253 113 V HA 0.763 4.882 4.120 -0.002 0.000 0.300 113 V C -0.491 175.511 176.094 -0.153 0.000 1.398 113 V CA -1.008 61.224 62.300 -0.113 0.000 1.067 113 V CB 1.235 33.047 31.823 -0.018 0.000 1.102 113 V HN 1.042 nan 8.190 nan 0.000 0.455 114 V N 1.691 121.596 119.914 -0.014 0.000 2.415 114 V HA 0.237 4.356 4.120 -0.002 0.000 0.267 114 V C -0.038 176.053 176.094 -0.006 0.000 1.042 114 V CA 0.553 62.849 62.300 -0.007 0.000 1.000 114 V CB 0.537 32.405 31.823 0.075 0.000 1.015 114 V HN 1.027 nan 8.190 nan 0.000 0.478 115 D N 4.710 125.099 120.400 -0.017 0.000 2.380 115 D HA 0.208 4.847 4.640 -0.002 0.000 0.230 115 D C 1.314 177.617 176.300 0.004 0.000 1.154 115 D CA -0.325 53.673 54.000 -0.004 0.000 0.859 115 D CB 0.651 41.450 40.800 -0.001 0.000 1.045 115 D HN 0.344 nan 8.370 nan 0.000 0.495 116 R N 2.190 122.693 120.500 0.006 0.000 2.120 116 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 116 R C 1.860 178.165 176.300 0.009 0.000 1.123 116 R CA 0.847 56.952 56.100 0.008 0.000 0.975 116 R CB -0.184 30.119 30.300 0.006 0.000 0.866 116 R HN 0.448 nan 8.270 nan 0.000 0.446 117 S N 0.457 116.161 115.700 0.008 0.000 2.345 117 S HA -0.117 4.352 4.470 -0.002 0.000 0.219 117 S C 2.044 176.651 174.600 0.011 0.000 1.031 117 S CA 1.808 60.013 58.200 0.008 0.000 0.984 117 S CB -0.069 63.136 63.200 0.008 0.000 0.874 117 S HN 0.442 nan 8.310 nan 0.000 0.451 118 S N 0.758 116.465 115.700 0.012 0.000 2.478 118 S HA 0.190 4.659 4.470 -0.002 0.000 0.222 118 S C 0.476 175.085 174.600 0.016 0.000 1.008 118 S CA 0.115 58.325 58.200 0.016 0.000 0.928 118 S CB -0.494 62.717 63.200 0.019 0.000 0.781 118 S HN 0.658 nan 8.310 nan 0.000 0.518 119 R N 0.714 121.222 120.500 0.013 0.000 3.184 119 R HA -0.068 4.271 4.340 -0.002 0.000 0.257 119 R C -0.915 175.393 176.300 0.012 0.000 0.999 119 R CA 0.280 56.389 56.100 0.014 0.000 0.670 119 R CB -1.812 28.499 30.300 0.017 0.000 1.197 119 R HN 0.309 nan 8.270 nan 0.000 0.419 120 R N -0.522 119.980 120.500 0.004 0.000 2.752 120 R HA 0.469 4.808 4.340 -0.002 0.000 0.271 120 R C -0.652 175.624 176.300 -0.041 0.000 1.026 120 R CA -1.181 54.917 56.100 -0.004 0.000 0.901 120 R CB 1.160 31.466 30.300 0.010 0.000 1.243 120 R HN 0.010 nan 8.270 nan 0.000 0.463 121 V N 1.856 121.721 119.914 -0.081 0.000 2.432 121 V HA 0.325 4.444 4.120 -0.002 0.000 0.271 121 V C -0.174 175.853 176.094 -0.112 0.000 1.046 121 V CA -0.367 61.801 62.300 -0.220 0.000 0.945 121 V CB 1.452 33.034 31.823 -0.402 0.000 0.992 121 V HN 0.342 nan 8.190 nan 0.000 0.471 122 V N 6.238 126.077 119.914 -0.125 0.000 2.555 122 V HA 0.512 4.632 4.120 -0.002 0.000 0.302 122 V C -0.638 175.446 176.094 -0.016 0.000 1.038 122 V CA -0.685 61.624 62.300 0.015 0.000 0.887 122 V CB 1.826 33.663 31.823 0.023 0.000 0.991 122 V HN 0.635 nan 8.190 nan 0.000 0.434 123 F N 5.593 125.561 119.950 0.029 0.000 2.427 123 F HA 0.690 5.216 4.527 -0.001 0.000 0.346 123 F C 0.347 176.233 175.800 0.144 0.000 1.120 123 F CA -0.541 57.514 58.000 0.091 0.000 1.033 123 F CB 1.685 40.810 39.000 0.208 0.000 1.126 123 F HN 0.423 nan 8.300 nan 0.000 0.462 124 M N 2.903 122.695 119.600 0.320 0.000 2.662 124 M HA 0.979 5.458 4.480 -0.002 0.000 0.310 124 M C -1.581 174.963 176.300 0.407 0.000 1.204 124 M CA -0.798 54.688 55.300 0.309 0.000 0.891 124 M CB 2.090 34.808 32.600 0.197 0.000 1.732 124 M HN 0.553 nan 8.290 nan 0.000 0.467 125 A N 1.088 124.130 122.820 0.370 0.000 2.572 125 A HA 0.837 5.156 4.320 -0.002 0.000 0.295 125 A C -1.130 176.657 177.584 0.338 0.000 1.072 125 A CA -0.368 51.926 52.037 0.429 0.000 0.691 125 A CB 1.858 21.103 19.000 0.408 0.000 1.291 125 A HN 1.107 nan 8.150 nan 0.000 0.404 126 S N -0.886 115.002 115.700 0.314 0.000 2.596 126 S HA 0.601 5.070 4.470 -0.002 0.000 0.270 126 S C 0.670 175.364 174.600 0.155 0.000 1.155 126 S CA 0.468 58.778 58.200 0.184 0.000 0.827 126 S CB 1.017 64.224 63.200 0.012 0.000 1.130 126 S HN 1.598 nan 8.310 nan 0.000 0.467 127 T N -0.385 114.227 114.554 0.097 0.000 3.081 127 T HA 0.212 4.561 4.350 -0.002 0.000 0.255 127 T C 0.559 175.292 174.700 0.054 0.000 1.113 127 T CA 0.418 62.563 62.100 0.074 0.000 1.082 127 T CB -0.353 68.545 68.868 0.050 0.000 0.939 127 T HN 0.481 nan 8.240 nan 0.000 0.506 128 E N 2.563 122.774 120.200 0.018 0.000 3.187 128 E HA 0.328 4.677 4.350 -0.002 0.000 0.297 128 E C 0.784 177.410 176.600 0.044 0.000 1.515 128 E CA -0.538 55.861 56.400 -0.003 0.000 1.641 128 E CB -0.978 28.684 29.700 -0.063 0.000 1.314 128 E HN 0.631 nan 8.360 nan 0.000 0.462 129 G N -0.831 108.024 108.800 0.091 0.000 2.527 129 G HA2 0.389 4.348 3.960 -0.002 0.000 0.248 129 G HA3 0.389 4.348 3.960 -0.002 0.000 0.248 129 G C 1.001 175.964 174.900 0.105 0.000 1.231 129 G CA -0.098 45.087 45.100 0.142 0.000 0.838 129 G HN 0.474 nan 8.290 nan 0.000 0.570 130 G N -0.950 107.928 108.800 0.131 0.000 2.176 130 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.253 130 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.253 130 G C 0.183 175.137 174.900 0.090 0.000 0.979 130 G CA 0.463 45.623 45.100 0.101 0.000 0.641 130 G HN 1.428 nan 8.290 nan 0.000 0.530 131 V N 0.316 120.279 119.914 0.082 0.000 2.769 131 V HA 0.565 4.684 4.120 -0.002 0.000 0.312 131 V C 0.531 176.648 176.094 0.038 0.000 1.061 131 V CA -1.394 60.934 62.300 0.047 0.000 0.931 131 V CB 1.985 33.811 31.823 0.005 0.000 1.010 131 V HN 0.219 nan 8.190 nan 0.000 0.433 132 E N 2.943 123.167 120.200 0.041 0.000 2.562 132 E HA -0.044 4.305 4.350 -0.002 0.000 0.241 132 E C 1.096 177.675 176.600 -0.035 0.000 1.136 132 E CA 0.134 56.557 56.400 0.039 0.000 0.952 132 E CB 0.373 30.110 29.700 0.062 0.000 0.975 132 E HN 0.700 nan 8.360 nan 0.000 0.494 133 I N 4.130 124.644 120.570 -0.094 0.000 2.248 133 I HA -0.328 3.841 4.170 -0.002 0.000 0.248 133 I C 1.500 177.532 176.117 -0.141 0.000 1.107 133 I CA 1.507 62.672 61.300 -0.226 0.000 1.373 133 I CB 0.076 37.809 38.000 -0.444 0.000 1.055 133 I HN 0.565 nan 8.210 nan 0.000 0.418 134 E N 0.744 120.901 120.200 -0.071 0.000 2.065 134 E HA -0.353 3.996 4.350 -0.002 0.000 0.201 134 E C 2.037 178.604 176.600 -0.056 0.000 1.016 134 E CA 2.253 58.625 56.400 -0.047 0.000 0.818 134 E CB -0.271 29.421 29.700 -0.014 0.000 0.749 134 E HN 0.536 nan 8.360 nan 0.000 0.453 135 K N 1.149 121.518 120.400 -0.053 0.000 1.969 135 K HA -0.210 4.109 4.320 -0.002 0.000 0.223 135 K C 2.118 178.676 176.600 -0.070 0.000 1.048 135 K CA 2.087 58.341 56.287 -0.054 0.000 0.983 135 K CB -0.607 31.864 32.500 -0.049 0.000 0.738 135 K HN -0.043 nan 8.250 nan 0.000 0.446 136 V N 1.406 121.267 119.914 -0.090 0.000 2.311 136 V HA -0.386 3.733 4.120 -0.002 0.000 0.259 136 V C 2.574 178.597 176.094 -0.117 0.000 1.086 136 V CA 2.359 64.592 62.300 -0.112 0.000 1.078 136 V CB -1.271 30.459 31.823 -0.155 0.000 0.668 136 V HN 0.661 nan 8.190 nan 0.000 0.452 137 A N -0.193 122.557 122.820 -0.117 0.000 1.855 137 A HA -0.254 4.065 4.320 -0.002 0.000 0.215 137 A C 2.341 179.888 177.584 -0.063 0.000 1.191 137 A CA 1.764 53.740 52.037 -0.100 0.000 0.613 137 A CB -0.561 18.384 19.000 -0.091 0.000 0.829 137 A HN 0.712 nan 8.150 nan 0.000 0.442 138 E N 0.542 120.710 120.200 -0.052 0.000 2.204 138 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 138 E C 1.386 177.971 176.600 -0.025 0.000 0.990 138 E CA 1.449 57.829 56.400 -0.033 0.000 0.821 138 E CB -0.143 29.539 29.700 -0.029 0.000 0.750 138 E HN 0.839 nan 8.360 nan 0.000 0.477 139 E N -0.520 119.660 120.200 -0.034 0.000 2.651 139 E HA 0.068 4.417 4.350 -0.002 0.000 0.208 139 E C 0.008 176.604 176.600 -0.008 0.000 0.997 139 E CA 0.014 56.403 56.400 -0.017 0.000 1.020 139 E CB 0.800 30.487 29.700 -0.021 0.000 1.052 139 E HN 0.052 nan 8.360 nan 0.000 0.465 140 T N 0.879 115.421 114.554 -0.019 0.000 5.374 140 T HA 0.079 4.428 4.350 -0.002 0.000 0.315 140 T C -2.342 172.272 174.700 -0.144 0.000 0.916 140 T CA 0.062 62.140 62.100 -0.035 0.000 0.459 140 T CB 0.016 68.814 68.868 -0.116 0.000 0.512 140 T HN 0.041 nan 8.240 nan 0.000 0.228 141 P HA -0.189 nan 4.420 nan 0.000 0.220 141 P C 0.758 178.030 177.300 -0.047 0.000 1.144 141 P CA 1.553 64.632 63.100 -0.036 0.000 0.808 141 P CB -0.713 31.001 31.700 0.023 0.000 0.763 142 H N -2.662 116.353 119.070 -0.091 0.000 2.555 142 H HA 0.358 4.913 4.556 -0.002 0.000 0.283 142 H C 1.108 176.322 175.328 -0.190 0.000 1.037 142 H CA -0.287 55.694 56.048 -0.111 0.000 1.169 142 H CB -0.908 28.818 29.762 -0.061 0.000 1.375 142 H HN 0.108 nan 8.280 nan 0.000 0.582 143 L N 0.960 121.906 121.223 -0.461 0.000 2.857 143 L HA 0.343 4.682 4.340 -0.002 0.000 0.249 143 L C -0.275 176.317 176.870 -0.463 0.000 1.172 143 L CA -0.046 54.522 54.840 -0.454 0.000 0.980 143 L CB 0.518 42.354 42.059 -0.372 0.000 1.299 143 L HN 0.346 nan 8.230 nan 0.000 0.535 144 I N -0.690 119.593 120.570 -0.479 0.000 2.474 144 I HA 0.367 4.536 4.170 -0.002 0.000 0.294 144 I C -0.475 175.387 176.117 -0.425 0.000 1.005 144 I CA -0.557 60.537 61.300 -0.344 0.000 1.113 144 I CB 1.623 39.515 38.000 -0.180 0.000 1.289 144 I HN 0.052 nan 8.210 nan 0.000 0.436 145 H N 4.950 124.047 119.070 0.045 0.000 2.622 145 H HA 0.590 5.146 4.556 -0.001 0.000 0.363 145 H C -0.987 174.393 175.328 0.087 0.000 1.151 145 H CA -0.827 55.253 56.048 0.053 0.000 1.184 145 H CB 2.599 32.386 29.762 0.041 0.000 1.643 145 H HN 0.488 nan 8.280 nan 0.000 0.531 146 K N 0.853 121.377 120.400 0.207 0.000 2.480 146 K HA 0.649 4.968 4.320 -0.002 0.000 0.258 146 K C -0.908 175.778 176.600 0.144 0.000 0.990 146 K CA -1.008 55.386 56.287 0.178 0.000 0.857 146 K CB 3.005 35.586 32.500 0.134 0.000 1.384 146 K HN 0.341 nan 8.250 nan 0.000 0.446 147 V N -2.741 117.268 119.914 0.159 0.000 3.078 147 V HA 0.927 5.046 4.120 -0.002 0.000 0.311 147 V C -1.242 174.943 176.094 0.152 0.000 1.138 147 V CA -1.143 61.226 62.300 0.116 0.000 1.007 147 V CB 1.712 33.559 31.823 0.040 0.000 1.045 147 V HN 0.911 nan 8.190 nan 0.000 0.432 148 A N 3.042 125.929 122.820 0.113 0.000 2.318 148 A HA 0.828 5.147 4.320 -0.002 0.000 0.317 148 A C -0.471 177.173 177.584 0.099 0.000 1.159 148 A CA -0.771 51.328 52.037 0.104 0.000 0.799 148 A CB 0.868 19.910 19.000 0.070 0.000 1.194 148 A HN 1.016 nan 8.150 nan 0.000 0.479 149 L N 2.098 123.382 121.223 0.102 0.000 2.499 149 L HA 0.099 4.438 4.340 -0.002 0.000 0.273 149 L C 0.230 177.131 176.870 0.052 0.000 1.195 149 L CA -0.266 54.619 54.840 0.075 0.000 0.882 149 L CB 0.331 42.416 42.059 0.042 0.000 1.133 149 L HN 0.672 nan 8.230 nan 0.000 0.483 150 D N 5.839 126.273 120.400 0.057 0.000 2.317 150 D HA 0.132 4.771 4.640 -0.002 0.000 0.252 150 D C -1.644 174.682 176.300 0.044 0.000 1.174 150 D CA -2.090 51.943 54.000 0.055 0.000 0.866 150 D CB 1.593 42.436 40.800 0.071 0.000 1.127 150 D HN 0.209 nan 8.370 nan 0.000 0.467 151 P HA -0.056 nan 4.420 nan 0.000 0.234 151 P C 1.363 178.685 177.300 0.037 0.000 1.167 151 P CA 0.297 63.418 63.100 0.036 0.000 0.763 151 P CB 0.480 32.200 31.700 0.034 0.000 0.835 152 L N -0.817 120.430 121.223 0.040 0.000 2.200 152 L HA 0.092 4.431 4.340 -0.002 0.000 0.200 152 L C 1.052 177.947 176.870 0.041 0.000 1.072 152 L CA 1.347 56.210 54.840 0.039 0.000 0.787 152 L CB -0.310 41.772 42.059 0.039 0.000 0.957 152 L HN 0.066 nan 8.230 nan 0.000 0.459 153 T N -3.248 111.335 114.554 0.049 0.000 2.910 153 T HA 0.606 4.955 4.350 -0.002 0.000 0.279 153 T C 0.423 175.150 174.700 0.044 0.000 0.989 153 T CA -0.235 61.896 62.100 0.051 0.000 0.968 153 T CB 1.822 70.733 68.868 0.072 0.000 1.135 153 T HN 0.203 nan 8.240 nan 0.000 0.562 154 G N -0.004 108.818 108.800 0.037 0.000 3.310 154 G HA2 0.644 4.603 3.960 -0.002 0.000 0.176 154 G HA3 0.644 4.603 3.960 -0.002 0.000 0.176 154 G C -2.619 172.292 174.900 0.017 0.000 1.307 154 G CA -1.183 43.931 45.100 0.023 0.000 0.935 154 G HN 0.720 nan 8.290 nan 0.000 0.628 155 P HA 0.333 nan 4.420 nan 0.000 0.282 155 P C -0.697 176.622 177.300 0.033 0.000 1.262 155 P CA 0.146 63.238 63.100 -0.014 0.000 0.773 155 P CB 1.131 32.704 31.700 -0.212 0.000 0.879 156 M N 5.437 125.045 119.600 0.013 0.000 2.578 156 M HA 0.327 4.807 4.480 -0.002 0.000 0.321 156 M C -1.730 174.492 176.300 -0.131 0.000 1.182 156 M CA -3.007 52.262 55.300 -0.051 0.000 0.965 156 M CB 1.436 33.973 32.600 -0.105 0.000 1.694 156 M HN 0.034 nan 8.290 nan 0.000 0.461 157 P HA -0.139 nan 4.420 nan 0.000 0.217 157 P C 1.374 178.604 177.300 -0.118 0.000 1.150 157 P CA 1.560 64.642 63.100 -0.030 0.000 0.832 157 P CB -0.481 31.245 31.700 0.042 0.000 0.787 158 Y N 0.796 121.086 120.300 -0.017 0.000 2.403 158 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 158 Y C 1.972 177.810 175.900 -0.104 0.000 1.143 158 Y CA 0.872 58.952 58.100 -0.033 0.000 1.257 158 Y CB -1.824 36.632 38.460 -0.006 0.000 0.984 158 Y HN 0.039 nan 8.280 nan 0.000 0.550 159 Q N 0.727 119.862 119.800 -1.109 0.000 2.123 159 Q HA -0.025 4.314 4.340 -0.002 0.000 0.199 159 Q C 2.542 178.048 176.000 -0.824 0.000 0.966 159 Q CA 1.183 56.466 55.803 -0.867 0.000 0.845 159 Q CB -0.626 27.601 28.738 -0.853 0.000 0.907 159 Q HN 0.651 nan 8.270 nan 0.000 0.439 160 G N 1.429 109.656 108.800 -0.955 0.000 2.432 160 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 160 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 160 G C 1.510 176.258 174.900 -0.253 0.000 1.135 160 G CA 0.399 45.044 45.100 -0.760 0.000 0.767 160 G HN 0.176 nan 8.290 nan 0.000 0.550 161 R N -0.047 120.341 120.500 -0.186 0.000 2.062 161 R HA 0.037 4.376 4.340 -0.002 0.000 0.229 161 R C 2.400 178.655 176.300 -0.076 0.000 1.128 161 R CA 1.146 57.147 56.100 -0.165 0.000 0.960 161 R CB -0.357 29.944 30.300 0.002 0.000 0.855 161 R HN 0.454 nan 8.270 nan 0.000 0.432 162 E N 0.941 121.166 120.200 0.042 0.000 2.113 162 E HA -0.266 4.083 4.350 -0.002 0.000 0.210 162 E C 1.816 178.384 176.600 -0.053 0.000 1.040 162 E CA 1.776 58.219 56.400 0.072 0.000 0.847 162 E CB -0.128 29.580 29.700 0.014 0.000 0.755 162 E HN 0.252 nan 8.360 nan 0.000 0.459 163 L N -0.288 120.828 121.223 -0.178 0.000 2.072 163 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 163 L C 2.650 179.231 176.870 -0.482 0.000 1.079 163 L CA 0.817 55.507 54.840 -0.250 0.000 0.752 163 L CB -0.550 41.440 42.059 -0.114 0.000 0.906 163 L HN 0.238 nan 8.230 nan 0.000 0.436 164 A N 0.174 122.581 122.820 -0.688 0.000 1.917 164 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 164 A C 2.014 179.271 177.584 -0.546 0.000 1.182 164 A CA 1.867 53.317 52.037 -0.979 0.000 0.633 164 A CB -0.766 17.757 19.000 -0.794 0.000 0.819 164 A HN 0.319 nan 8.150 nan 0.000 0.448 165 F N -0.026 119.737 119.950 -0.313 0.000 2.234 165 F HA 0.012 4.538 4.527 -0.001 0.000 0.296 165 F C 2.301 177.950 175.800 -0.251 0.000 1.089 165 F CA 1.203 59.068 58.000 -0.225 0.000 1.343 165 F CB -0.193 38.710 39.000 -0.161 0.000 1.040 165 F HN 0.103 nan 8.300 nan 0.000 0.498 166 K N 0.386 120.711 120.400 -0.126 0.000 2.063 166 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 166 K C 1.817 178.230 176.600 -0.312 0.000 1.048 166 K CA 1.236 57.315 56.287 -0.347 0.000 0.928 166 K CB -0.710 31.297 32.500 -0.823 0.000 0.713 166 K HN 0.309 nan 8.250 nan 0.000 0.442 167 L N 0.533 121.579 121.223 -0.296 0.000 2.622 167 L HA 0.017 4.356 4.340 -0.002 0.000 0.233 167 L C 0.834 177.636 176.870 -0.114 0.000 1.156 167 L CA 0.314 55.053 54.840 -0.168 0.000 0.866 167 L CB -0.661 41.260 42.059 -0.229 0.000 0.980 167 L HN 0.374 nan 8.230 nan 0.000 0.448 168 G N 0.948 109.694 108.800 -0.090 0.000 2.295 168 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 168 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 168 G C -0.017 174.857 174.900 -0.042 0.000 1.055 168 G CA -0.055 45.029 45.100 -0.025 0.000 0.922 168 G HN 0.270 nan 8.290 nan 0.000 0.503 169 L N -0.588 120.571 121.223 -0.107 0.000 2.399 169 L HA 0.815 5.154 4.340 -0.002 0.000 0.265 169 L C 0.708 177.540 176.870 -0.062 0.000 1.089 169 L CA -0.832 53.938 54.840 -0.116 0.000 0.802 169 L CB 1.103 43.026 42.059 -0.226 0.000 1.180 169 L HN 0.553 nan 8.230 nan 0.000 0.454 170 E N -0.187 119.989 120.200 -0.039 0.000 2.433 170 E HA 0.686 5.035 4.350 -0.002 0.000 0.278 170 E C -0.253 176.338 176.600 -0.015 0.000 0.976 170 E CA -0.681 55.720 56.400 0.002 0.000 0.793 170 E CB 1.912 31.641 29.700 0.049 0.000 1.311 170 E HN 0.715 nan 8.360 nan 0.000 0.460 171 G N 1.889 110.690 108.800 0.001 0.000 2.525 171 G HA2 -0.405 3.555 3.960 -0.002 0.000 0.248 171 G HA3 -0.405 3.555 3.960 -0.002 0.000 0.248 171 G C 0.609 175.497 174.900 -0.019 0.000 1.238 171 G CA 0.377 45.476 45.100 -0.002 0.000 0.926 171 G HN 0.757 nan 8.290 nan 0.000 0.574 172 K N 0.146 120.539 120.400 -0.012 0.000 2.209 172 K HA 0.115 4.434 4.320 -0.002 0.000 0.204 172 K C 2.338 178.927 176.600 -0.018 0.000 1.048 172 K CA 1.680 57.959 56.287 -0.013 0.000 0.940 172 K CB -0.152 32.345 32.500 -0.005 0.000 0.729 172 K HN 0.287 nan 8.250 nan 0.000 0.451 173 L N 1.682 122.893 121.223 -0.019 0.000 2.127 173 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 173 L C 2.447 179.311 176.870 -0.011 0.000 1.089 173 L CA 1.210 56.047 54.840 -0.005 0.000 0.757 173 L CB -1.033 41.018 42.059 -0.013 0.000 0.899 173 L HN 0.083 nan 8.230 nan 0.000 0.434 174 V N -0.120 119.738 119.914 -0.093 0.000 2.261 174 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 174 V C 2.610 178.652 176.094 -0.086 0.000 1.047 174 V CA 1.643 63.829 62.300 -0.191 0.000 1.015 174 V CB -0.678 30.938 31.823 -0.345 0.000 0.642 174 V HN 0.518 nan 8.190 nan 0.000 0.446 175 Q N -0.140 119.624 119.800 -0.060 0.000 2.050 175 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 175 Q C 2.310 178.309 176.000 -0.002 0.000 0.980 175 Q CA 1.684 57.470 55.803 -0.028 0.000 0.840 175 Q CB -0.365 28.361 28.738 -0.021 0.000 0.898 175 Q HN 0.715 nan 8.270 nan 0.000 0.424 176 Q N 0.498 120.302 119.800 0.008 0.000 1.985 176 Q HA -0.208 4.131 4.340 -0.002 0.000 0.207 176 Q C 2.024 178.026 176.000 0.004 0.000 0.996 176 Q CA 1.611 57.416 55.803 0.004 0.000 0.851 176 Q CB -0.520 28.225 28.738 0.012 0.000 0.921 176 Q HN 0.281 nan 8.270 nan 0.000 0.418 177 F N 1.921 121.822 119.950 -0.083 0.000 2.111 177 F HA -0.309 4.217 4.527 -0.002 0.000 0.300 177 F C 2.247 178.005 175.800 -0.071 0.000 1.088 177 F CA 2.074 60.025 58.000 -0.082 0.000 1.243 177 F CB -0.392 38.537 39.000 -0.120 0.000 0.996 177 F HN 0.021 nan 8.300 nan 0.000 0.483 178 T N 0.102 114.724 114.554 0.112 0.000 2.746 178 T HA -0.264 4.085 4.350 -0.002 0.000 0.267 178 T C 1.869 176.545 174.700 -0.041 0.000 1.039 178 T CA 1.685 63.808 62.100 0.037 0.000 1.142 178 T CB -0.350 68.528 68.868 0.016 0.000 0.866 178 T HN 0.267 nan 8.240 nan 0.000 0.444 179 K N 0.864 121.226 120.400 -0.064 0.000 2.000 179 K HA -0.129 4.190 4.320 -0.002 0.000 0.218 179 K C 2.203 178.717 176.600 -0.143 0.000 1.053 179 K CA 1.687 57.926 56.287 -0.079 0.000 0.946 179 K CB -0.405 32.052 32.500 -0.072 0.000 0.723 179 K HN 0.229 nan 8.250 nan 0.000 0.446 180 I N 0.687 121.122 120.570 -0.226 0.000 2.194 180 I HA -0.294 3.875 4.170 -0.002 0.000 0.246 180 I C 2.362 178.283 176.117 -0.328 0.000 1.093 180 I CA 1.524 62.647 61.300 -0.295 0.000 1.355 180 I CB -0.737 37.004 38.000 -0.431 0.000 1.046 180 I HN 0.289 nan 8.210 nan 0.000 0.413 181 F N 1.998 121.618 119.950 -0.550 0.000 2.087 181 F HA -0.299 4.227 4.527 -0.002 0.000 0.299 181 F C 2.587 178.117 175.800 -0.451 0.000 1.100 181 F CA 1.893 59.544 58.000 -0.583 0.000 1.226 181 F CB -0.236 38.419 39.000 -0.575 0.000 0.983 181 F HN -0.074 nan 8.300 nan 0.000 0.479 182 M N 0.450 119.829 119.600 -0.367 0.000 2.254 182 M HA -0.031 4.448 4.480 -0.002 0.000 0.265 182 M C 2.527 178.658 176.300 -0.282 0.000 1.066 182 M CA 1.256 56.332 55.300 -0.373 0.000 1.123 182 M CB -2.045 30.487 32.600 -0.114 0.000 1.388 182 M HN 0.378 nan 8.290 nan 0.000 0.425 183 G N 1.133 109.803 108.800 -0.217 0.000 2.511 183 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 183 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 183 G C 1.609 176.407 174.900 -0.169 0.000 1.218 183 G CA 0.675 45.693 45.100 -0.136 0.000 0.788 183 G HN 0.381 nan 8.290 nan 0.000 0.560 184 L N 0.873 121.966 121.223 -0.217 0.000 2.012 184 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 184 L C 3.441 180.331 176.870 0.034 0.000 1.073 184 L CA 1.125 55.911 54.840 -0.091 0.000 0.748 184 L CB -0.548 41.534 42.059 0.038 0.000 0.891 184 L HN 0.319 nan 8.230 nan 0.000 0.431 185 A N -0.513 122.226 122.820 -0.135 0.000 2.084 185 A HA -0.210 4.109 4.320 -0.002 0.000 0.221 185 A C 2.299 179.857 177.584 -0.044 0.000 1.161 185 A CA 2.373 54.331 52.037 -0.132 0.000 0.653 185 A CB -0.790 17.734 19.000 -0.793 0.000 0.802 185 A HN 0.480 nan 8.150 nan 0.000 0.457 186 T N 0.193 114.698 114.554 -0.081 0.000 2.852 186 T HA 0.036 4.385 4.350 -0.002 0.000 0.256 186 T C 1.827 176.521 174.700 -0.010 0.000 1.038 186 T CA 1.135 63.231 62.100 -0.006 0.000 1.141 186 T CB -0.341 68.556 68.868 0.048 0.000 0.869 186 T HN 0.492 nan 8.240 nan 0.000 0.439 187 I N 0.618 121.085 120.570 -0.171 0.000 2.163 187 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 187 I C 2.230 178.272 176.117 -0.125 0.000 1.085 187 I CA 1.499 62.596 61.300 -0.338 0.000 1.347 187 I CB -0.800 36.910 38.000 -0.484 0.000 1.044 187 I HN 0.081 nan 8.210 nan 0.000 0.408 188 F N 2.256 122.120 119.950 -0.143 0.000 2.045 188 F HA -0.291 4.235 4.527 -0.001 0.000 0.297 188 F C 2.307 178.054 175.800 -0.087 0.000 1.114 188 F CA 2.151 60.084 58.000 -0.112 0.000 1.207 188 F CB -0.419 38.531 39.000 -0.085 0.000 0.964 188 F HN -0.108 nan 8.300 nan 0.000 0.486 189 L N -0.827 120.561 121.223 0.275 0.000 2.131 189 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 189 L C 2.370 179.266 176.870 0.043 0.000 1.087 189 L CA 1.232 56.174 54.840 0.171 0.000 0.767 189 L CB -0.841 41.300 42.059 0.136 0.000 0.917 189 L HN 0.151 nan 8.230 nan 0.000 0.441 190 E N 0.374 120.591 120.200 0.029 0.000 2.047 190 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 190 E C 1.733 178.312 176.600 -0.036 0.000 0.987 190 E CA 0.773 57.187 56.400 0.023 0.000 0.799 190 E CB 0.200 29.957 29.700 0.096 0.000 0.752 190 E HN 0.294 nan 8.360 nan 0.000 0.449 191 R N 0.904 121.345 120.500 -0.099 0.000 2.320 191 R HA 0.036 4.375 4.340 -0.002 0.000 0.211 191 R C -0.439 175.732 176.300 -0.215 0.000 0.931 191 R CA 0.149 56.158 56.100 -0.151 0.000 1.071 191 R CB -0.700 29.496 30.300 -0.174 0.000 1.025 191 R HN 0.191 nan 8.270 nan 0.000 0.495 192 D N 0.642 120.917 120.400 -0.208 0.000 2.689 192 D HA -0.165 4.474 4.640 -0.002 0.000 0.237 192 D C -0.461 175.609 176.300 -0.384 0.000 1.148 192 D CA 0.462 54.320 54.000 -0.237 0.000 0.656 192 D CB -0.753 39.929 40.800 -0.198 0.000 1.050 192 D HN 0.183 nan 8.370 nan 0.000 0.426 193 L N -0.718 120.093 121.223 -0.687 0.000 2.479 193 L HA 0.489 4.828 4.340 -0.002 0.000 0.248 193 L C 1.638 177.963 176.870 -0.908 0.000 1.205 193 L CA 0.247 54.581 54.840 -0.843 0.000 0.817 193 L CB 0.492 41.873 42.059 -1.130 0.000 1.162 193 L HN 0.205 nan 8.230 nan 0.000 0.486 194 A N 0.793 123.282 122.820 -0.552 0.000 2.390 194 A HA 0.470 4.790 4.320 -0.002 0.000 0.225 194 A C -0.036 177.555 177.584 0.011 0.000 1.232 194 A CA 0.075 52.004 52.037 -0.180 0.000 0.964 194 A CB 0.678 19.604 19.000 -0.123 0.000 1.064 194 A HN 0.517 nan 8.150 nan 0.000 0.525 195 L N -1.051 120.117 121.223 -0.092 0.000 2.724 195 L HA 0.668 5.007 4.340 -0.002 0.000 0.258 195 L C -2.292 174.559 176.870 -0.031 0.000 0.967 195 L CA -0.554 54.308 54.840 0.037 0.000 0.891 195 L CB 1.665 43.705 42.059 -0.031 0.000 1.456 195 L HN 0.135 nan 8.230 nan 0.000 0.416 196 I N 2.313 122.889 120.570 0.011 0.000 2.894 196 I HA 0.562 4.731 4.170 -0.002 0.000 0.302 196 I C -1.416 174.674 176.117 -0.044 0.000 1.188 196 I CA -0.286 61.001 61.300 -0.021 0.000 1.014 196 I CB 2.304 40.299 38.000 -0.009 0.000 1.242 196 I HN 0.680 nan 8.210 nan 0.000 0.430 197 E N 5.558 125.733 120.200 -0.042 0.000 2.454 197 E HA 0.377 4.726 4.350 -0.002 0.000 0.315 197 E C -1.964 174.563 176.600 -0.121 0.000 0.907 197 E CA -0.475 55.857 56.400 -0.113 0.000 0.797 197 E CB 1.213 30.900 29.700 -0.023 0.000 1.396 197 E HN 0.464 nan 8.360 nan 0.000 0.389 198 I N 4.152 124.579 120.570 -0.238 0.000 2.297 198 I HA 0.330 4.499 4.170 -0.002 0.000 0.291 198 I C -0.263 175.741 176.117 -0.188 0.000 1.033 198 I CA -0.407 60.812 61.300 -0.135 0.000 1.253 198 I CB 1.064 38.995 38.000 -0.115 0.000 1.396 198 I HN 0.373 nan 8.210 nan 0.000 0.476 199 N N 8.506 127.178 118.700 -0.047 0.000 2.609 199 N HA 0.451 5.190 4.740 -0.002 0.000 0.268 199 N C -2.936 172.619 175.510 0.074 0.000 1.106 199 N CA -1.579 51.496 53.050 0.040 0.000 0.823 199 N CB 2.187 40.766 38.487 0.154 0.000 1.263 199 N HN 0.161 nan 8.380 nan 0.000 0.533 200 P HA 0.424 nan 4.420 nan 0.000 0.290 200 P C -1.207 176.115 177.300 0.037 0.000 1.302 200 P CA -0.862 62.278 63.100 0.067 0.000 0.893 200 P CB 1.919 33.668 31.700 0.080 0.000 1.272 201 L N 0.703 121.948 121.223 0.037 0.000 2.287 201 L HA 0.541 4.880 4.340 -0.002 0.000 0.287 201 L C -1.038 175.868 176.870 0.060 0.000 1.022 201 L CA -0.547 54.312 54.840 0.031 0.000 0.814 201 L CB 1.055 43.134 42.059 0.033 0.000 1.217 201 L HN 0.029 nan 8.230 nan 0.000 0.420 202 V N 5.925 125.868 119.914 0.048 0.000 2.815 202 V HA 0.506 4.625 4.120 -0.002 0.000 0.314 202 V C 0.001 176.121 176.094 0.044 0.000 1.064 202 V CA -0.607 61.722 62.300 0.048 0.000 0.952 202 V CB 2.211 34.057 31.823 0.038 0.000 1.020 202 V HN 0.649 nan 8.190 nan 0.000 0.439 203 I N 3.110 123.704 120.570 0.040 0.000 2.321 203 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 203 I C 0.673 176.804 176.117 0.023 0.000 0.998 203 I CA -0.224 61.095 61.300 0.032 0.000 1.227 203 I CB 1.747 39.764 38.000 0.028 0.000 1.368 203 I HN 0.758 nan 8.210 nan 0.000 0.466 204 T N 1.678 116.243 114.554 0.019 0.000 2.849 204 T HA 0.245 4.594 4.350 -0.002 0.000 0.284 204 T C 1.008 175.714 174.700 0.010 0.000 1.004 204 T CA -0.558 61.550 62.100 0.013 0.000 1.021 204 T CB 1.666 70.540 68.868 0.011 0.000 1.013 204 T HN 0.590 nan 8.240 nan 0.000 0.527 205 K N 0.288 120.692 120.400 0.006 0.000 2.020 205 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 205 K C 2.336 178.937 176.600 0.003 0.000 1.050 205 K CA 1.748 58.038 56.287 0.004 0.000 0.929 205 K CB -0.252 32.248 32.500 0.000 0.000 0.714 205 K HN 0.580 nan 8.250 nan 0.000 0.443 206 Q N -0.917 118.884 119.800 0.002 0.000 2.576 206 Q HA -0.046 4.293 4.340 -0.002 0.000 0.218 206 Q C 0.831 176.833 176.000 0.003 0.000 0.983 206 Q CA 1.215 57.019 55.803 0.001 0.000 0.920 206 Q CB 0.074 28.812 28.738 0.000 0.000 0.973 206 Q HN 0.598 nan 8.270 nan 0.000 0.528 207 G N -0.077 108.726 108.800 0.005 0.000 2.131 207 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.223 207 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.223 207 G C -0.630 174.274 174.900 0.008 0.000 0.990 207 G CA 0.111 45.215 45.100 0.006 0.000 0.671 207 G HN 0.476 nan 8.290 nan 0.000 0.521 208 D N -0.849 119.557 120.400 0.010 0.000 2.553 208 D HA 0.737 5.376 4.640 -0.002 0.000 0.249 208 D C 0.177 176.487 176.300 0.017 0.000 1.062 208 D CA -0.894 53.113 54.000 0.011 0.000 1.085 208 D CB 1.096 41.900 40.800 0.007 0.000 1.350 208 D HN 0.118 nan 8.370 nan 0.000 0.575 209 L N 1.203 122.436 121.223 0.017 0.000 2.295 209 L HA 0.608 4.947 4.340 -0.002 0.000 0.285 209 L C -0.719 176.153 176.870 0.003 0.000 1.035 209 L CA -0.667 54.185 54.840 0.021 0.000 0.806 209 L CB 1.023 43.102 42.059 0.033 0.000 1.214 209 L HN 0.359 nan 8.230 nan 0.000 0.426 210 I N 1.959 122.532 120.570 0.005 0.000 2.827 210 I HA 0.340 4.509 4.170 -0.002 0.000 0.298 210 I C -1.024 175.093 176.117 0.001 0.000 1.235 210 I CA -0.480 60.819 61.300 -0.001 0.000 1.021 210 I CB 2.420 40.428 38.000 0.013 0.000 1.259 210 I HN 0.583 nan 8.210 nan 0.000 0.427 211 C N 7.060 126.359 119.300 -0.001 0.000 2.168 211 C HA 0.258 4.717 4.460 -0.002 0.000 0.333 211 C C 1.344 176.380 174.990 0.075 0.000 1.106 211 C CA -0.562 58.466 59.018 0.017 0.000 1.574 211 C CB -0.393 27.330 27.740 -0.028 0.000 2.055 211 C HN 0.739 nan 8.230 nan 0.000 0.473 212 L N 1.685 122.944 121.223 0.059 0.000 2.217 212 L HA 0.134 4.473 4.340 -0.002 0.000 0.211 212 L C 0.839 177.754 176.870 0.075 0.000 1.107 212 L CA 2.004 56.881 54.840 0.063 0.000 0.783 212 L CB -0.283 41.806 42.059 0.050 0.000 0.919 212 L HN 0.687 nan 8.230 nan 0.000 0.442 213 D N -2.192 118.258 120.400 0.084 0.000 2.579 213 D HA 0.597 5.236 4.640 -0.002 0.000 0.257 213 D C -0.976 175.397 176.300 0.121 0.000 1.176 213 D CA 0.030 54.080 54.000 0.083 0.000 0.914 213 D CB 2.397 43.233 40.800 0.061 0.000 1.431 213 D HN 0.006 nan 8.370 nan 0.000 0.454 214 G N 0.802 109.655 108.800 0.090 0.000 2.761 214 G HA2 0.551 4.510 3.960 -0.002 0.000 0.296 214 G HA3 0.551 4.510 3.960 -0.002 0.000 0.296 214 G C -1.723 173.174 174.900 -0.005 0.000 1.416 214 G CA -0.714 44.452 45.100 0.111 0.000 1.105 214 G HN 0.244 nan 8.290 nan 0.000 0.565 215 K N 2.400 122.799 120.400 -0.003 0.000 2.613 215 K HA 0.567 4.886 4.320 -0.002 0.000 0.248 215 K C -0.567 175.981 176.600 -0.087 0.000 0.959 215 K CA -0.497 55.752 56.287 -0.064 0.000 0.855 215 K CB 2.505 34.977 32.500 -0.046 0.000 1.143 215 K HN 0.302 nan 8.250 nan 0.000 0.437 216 L N 1.615 122.744 121.223 -0.157 0.000 2.330 216 L HA 0.795 5.134 4.340 -0.002 0.000 0.271 216 L C 0.209 176.946 176.870 -0.221 0.000 1.013 216 L CA -1.019 53.713 54.840 -0.180 0.000 0.816 216 L CB 2.097 44.024 42.059 -0.220 0.000 1.287 216 L HN 0.825 nan 8.230 nan 0.000 0.435 217 G N 0.848 109.517 108.800 -0.218 0.000 2.643 217 G HA2 0.666 4.625 3.960 -0.002 0.000 0.305 217 G HA3 0.666 4.625 3.960 -0.002 0.000 0.305 217 G C -1.206 173.541 174.900 -0.254 0.000 1.387 217 G CA -0.329 44.638 45.100 -0.221 0.000 0.982 217 G HN 0.723 nan 8.290 nan 0.000 0.501 218 A N 1.701 124.379 122.820 -0.237 0.000 2.312 218 A HA 0.626 4.945 4.320 -0.002 0.000 0.328 218 A C -0.163 177.306 177.584 -0.192 0.000 1.158 218 A CA -0.599 51.295 52.037 -0.238 0.000 0.821 218 A CB 1.253 20.127 19.000 -0.210 0.000 1.170 218 A HN 0.582 nan 8.150 nan 0.000 0.490 219 D N 2.448 122.731 120.400 -0.195 0.000 2.398 219 D HA 0.218 4.857 4.640 -0.002 0.000 0.250 219 D C 1.595 177.840 176.300 -0.092 0.000 1.287 219 D CA 0.908 54.831 54.000 -0.128 0.000 0.992 219 D CB 0.169 40.904 40.800 -0.108 0.000 1.071 219 D HN 0.577 nan 8.370 nan 0.000 0.514 220 G N 4.467 113.223 108.800 -0.074 0.000 2.679 220 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.222 220 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.222 220 G C 1.555 176.453 174.900 -0.003 0.000 1.164 220 G CA 0.671 45.746 45.100 -0.042 0.000 0.769 220 G HN 0.483 nan 8.290 nan 0.000 0.610 221 N N 0.841 119.552 118.700 0.018 0.000 2.513 221 N HA 0.057 4.796 4.740 -0.002 0.000 0.187 221 N C 1.918 177.515 175.510 0.146 0.000 1.056 221 N CA 1.035 54.134 53.050 0.082 0.000 0.907 221 N CB -0.170 38.362 38.487 0.074 0.000 0.954 221 N HN 0.421 nan 8.380 nan 0.000 0.445 222 A N -0.701 122.121 122.820 0.003 0.000 2.390 222 A HA 0.238 4.558 4.320 -0.002 0.000 0.232 222 A C 1.883 179.230 177.584 -0.396 0.000 1.233 222 A CA -0.268 51.643 52.037 -0.210 0.000 0.907 222 A CB -0.042 18.813 19.000 -0.241 0.000 0.967 222 A HN 0.149 nan 8.150 nan 0.000 0.512 223 L N -0.328 120.807 121.223 -0.146 0.000 2.089 223 L HA -0.273 4.066 4.340 -0.002 0.000 0.213 223 L C 2.590 179.381 176.870 -0.132 0.000 1.079 223 L CA 2.148 56.911 54.840 -0.128 0.000 0.758 223 L CB -1.058 40.980 42.059 -0.036 0.000 0.891 223 L HN 0.730 nan 8.230 nan 0.000 0.433 224 F N 1.793 121.728 119.950 -0.025 0.000 2.141 224 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 224 F C 1.906 177.696 175.800 -0.017 0.000 1.079 224 F CA 1.231 59.219 58.000 -0.019 0.000 1.264 224 F CB -0.848 38.143 39.000 -0.016 0.000 1.011 224 F HN 0.064 nan 8.300 nan 0.000 0.487 225 R N 0.682 120.696 120.500 -0.809 0.000 2.831 225 R HA 0.327 4.666 4.340 -0.002 0.000 0.337 225 R C -0.213 175.909 176.300 -0.297 0.000 1.200 225 R CA -0.070 55.752 56.100 -0.463 0.000 1.088 225 R CB -0.028 29.904 30.300 -0.614 0.000 1.397 225 R HN 0.430 nan 8.270 nan 0.000 0.581 226 Q N 0.761 120.433 119.800 -0.214 0.000 3.214 226 Q HA 0.142 4.481 4.340 -0.002 0.000 0.277 226 Q C -2.038 173.904 176.000 -0.097 0.000 0.737 226 Q CA -1.173 54.536 55.803 -0.156 0.000 0.971 226 Q CB 1.081 29.697 28.738 -0.203 0.000 1.528 226 Q HN 0.001 nan 8.270 nan 0.000 0.375 227 P HA -0.250 nan 4.420 nan 0.000 0.218 227 P C 0.253 177.532 177.300 -0.034 0.000 1.150 227 P CA 1.486 64.565 63.100 -0.036 0.000 0.841 227 P CB 0.530 32.216 31.700 -0.023 0.000 0.784 228 D N -0.203 120.173 120.400 -0.039 0.000 2.084 228 D HA -0.085 4.554 4.640 -0.002 0.000 0.194 228 D C 2.204 178.477 176.300 -0.046 0.000 0.990 228 D CA 0.991 54.971 54.000 -0.033 0.000 0.826 228 D CB -0.849 39.935 40.800 -0.026 0.000 0.971 228 D HN 0.198 nan 8.370 nan 0.000 0.453 229 L N 0.279 121.461 121.223 -0.067 0.000 2.141 229 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 229 L C 2.578 179.406 176.870 -0.069 0.000 1.094 229 L CA 0.633 55.423 54.840 -0.084 0.000 0.763 229 L CB -0.340 41.649 42.059 -0.116 0.000 0.908 229 L HN 0.016 nan 8.230 nan 0.000 0.437 230 R N 0.424 120.889 120.500 -0.058 0.000 2.112 230 R HA -0.199 4.140 4.340 -0.002 0.000 0.242 230 R C 2.133 178.417 176.300 -0.026 0.000 1.137 230 R CA 1.550 57.627 56.100 -0.039 0.000 0.944 230 R CB -0.273 30.012 30.300 -0.025 0.000 0.857 230 R HN 0.332 nan 8.270 nan 0.000 0.435 231 E N 0.216 120.403 120.200 -0.021 0.000 2.209 231 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 231 E C 1.897 178.494 176.600 -0.005 0.000 0.993 231 E CA 1.140 57.535 56.400 -0.008 0.000 0.819 231 E CB -0.167 29.531 29.700 -0.002 0.000 0.745 231 E HN 0.435 nan 8.360 nan 0.000 0.477 232 M N 0.103 119.688 119.600 -0.025 0.000 2.476 232 M HA -0.051 4.428 4.480 -0.002 0.000 0.262 232 M C 1.242 177.538 176.300 -0.008 0.000 1.079 232 M CA 0.176 55.459 55.300 -0.028 0.000 1.104 232 M CB -0.186 32.366 32.600 -0.080 0.000 1.409 232 M HN -0.119 nan 8.290 nan 0.000 0.467 233 R N 2.482 122.974 120.500 -0.014 0.000 2.538 233 R HA -0.122 4.217 4.340 -0.002 0.000 0.273 233 R C -0.529 175.804 176.300 0.055 0.000 0.967 233 R CA 0.875 56.978 56.100 0.005 0.000 1.101 233 R CB 0.256 30.557 30.300 0.002 0.000 0.908 233 R HN -0.029 nan 8.270 nan 0.000 0.411 234 D N 3.438 123.898 120.400 0.100 0.000 2.408 234 D HA 0.071 4.710 4.640 -0.002 0.000 0.261 234 D C 0.363 176.715 176.300 0.087 0.000 1.190 234 D CA -0.333 53.739 54.000 0.120 0.000 0.910 234 D CB 1.160 42.087 40.800 0.210 0.000 1.097 234 D HN 0.684 nan 8.370 nan 0.000 0.522 235 Q N 1.295 121.131 119.800 0.059 0.000 2.181 235 Q HA -0.185 4.154 4.340 -0.002 0.000 0.205 235 Q C 1.826 177.847 176.000 0.034 0.000 0.980 235 Q CA 1.534 57.366 55.803 0.048 0.000 0.862 235 Q CB -0.323 28.441 28.738 0.042 0.000 0.905 235 Q HN 0.577 nan 8.270 nan 0.000 0.429 236 S N 1.209 116.924 115.700 0.026 0.000 2.413 236 S HA -0.241 4.228 4.470 -0.002 0.000 0.237 236 S C 1.855 176.445 174.600 -0.016 0.000 1.044 236 S CA 1.283 59.489 58.200 0.010 0.000 1.024 236 S CB -0.208 62.997 63.200 0.008 0.000 0.829 236 S HN 0.266 nan 8.310 nan 0.000 0.475 237 Q N 1.760 121.527 119.800 -0.056 0.000 2.369 237 Q HA 0.126 4.465 4.340 -0.002 0.000 0.206 237 Q C 1.002 176.989 176.000 -0.023 0.000 0.963 237 Q CA 0.898 56.627 55.803 -0.123 0.000 0.894 237 Q CB -0.227 28.296 28.738 -0.359 0.000 0.965 237 Q HN 0.973 nan 8.270 nan 0.000 0.475 238 E N -0.204 120.007 120.200 0.019 0.000 2.316 238 E HA 0.285 4.634 4.350 -0.002 0.000 0.258 238 E C -0.710 175.917 176.600 0.045 0.000 0.952 238 E CA -0.844 55.579 56.400 0.039 0.000 0.818 238 E CB 1.006 30.737 29.700 0.052 0.000 1.260 238 E HN -0.225 nan 8.360 nan 0.000 0.416 239 D N 1.287 121.720 120.400 0.055 0.000 2.383 239 D HA 0.054 4.693 4.640 -0.002 0.000 0.252 239 D C -1.540 174.820 176.300 0.100 0.000 1.166 239 D CA -2.134 51.913 54.000 0.079 0.000 0.879 239 D CB 1.287 42.141 40.800 0.090 0.000 1.164 239 D HN 0.111 nan 8.370 nan 0.000 0.462 240 P HA -0.023 nan 4.420 nan 0.000 0.223 240 P C 1.168 178.540 177.300 0.119 0.000 1.151 240 P CA 0.626 63.780 63.100 0.090 0.000 0.787 240 P CB 0.315 32.056 31.700 0.069 0.000 0.788 241 R N 0.013 120.611 120.500 0.163 0.000 2.237 241 R HA -0.059 4.280 4.340 -0.002 0.000 0.219 241 R C 2.130 178.603 176.300 0.287 0.000 1.080 241 R CA 0.959 57.173 56.100 0.190 0.000 0.995 241 R CB -0.329 30.117 30.300 0.243 0.000 0.875 241 R HN 0.319 nan 8.270 nan 0.000 0.462 242 E N -0.289 120.069 120.200 0.263 0.000 2.028 242 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 242 E C 1.945 178.649 176.600 0.174 0.000 0.984 242 E CA 1.185 57.729 56.400 0.240 0.000 0.800 242 E CB -0.076 29.715 29.700 0.152 0.000 0.758 242 E HN 0.355 nan 8.360 nan 0.000 0.448 243 A N 1.140 124.037 122.820 0.127 0.000 1.969 243 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 243 A C 2.045 179.699 177.584 0.116 0.000 1.169 243 A CA 1.019 53.118 52.037 0.103 0.000 0.635 243 A CB -0.329 18.713 19.000 0.071 0.000 0.810 243 A HN 0.157 nan 8.150 nan 0.000 0.445 244 Q N -0.507 119.369 119.800 0.127 0.000 2.077 244 Q HA -0.239 4.100 4.340 -0.002 0.000 0.206 244 Q C 2.494 178.628 176.000 0.224 0.000 0.989 244 Q CA 1.670 57.568 55.803 0.158 0.000 0.853 244 Q CB -0.415 28.395 28.738 0.120 0.000 0.907 244 Q HN 0.696 nan 8.270 nan 0.000 0.418 245 A N 1.108 124.038 122.820 0.185 0.000 1.865 245 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 245 A C 2.317 180.038 177.584 0.230 0.000 1.191 245 A CA 2.006 54.167 52.037 0.206 0.000 0.623 245 A CB -1.004 18.128 19.000 0.220 0.000 0.826 245 A HN 0.456 nan 8.150 nan 0.000 0.444 246 A N -0.854 122.067 122.820 0.168 0.000 1.865 246 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 246 A C 1.999 179.629 177.584 0.075 0.000 1.191 246 A CA 1.775 53.884 52.037 0.120 0.000 0.623 246 A CB -0.860 18.190 19.000 0.084 0.000 0.826 246 A HN 0.643 nan 8.150 nan 0.000 0.444 247 Q N -2.496 117.324 119.800 0.033 0.000 2.534 247 Q HA -0.237 4.102 4.340 -0.002 0.000 0.218 247 Q C 0.984 176.771 176.000 -0.354 0.000 0.989 247 Q CA 1.313 57.032 55.803 -0.140 0.000 0.903 247 Q CB -0.248 28.402 28.738 -0.147 0.000 0.942 247 Q HN 0.904 nan 8.270 nan 0.000 0.501 248 W N -0.297 121.014 121.300 0.020 0.000 2.870 248 W HA 0.141 4.800 4.660 -0.002 0.000 0.358 248 W C -0.232 176.297 176.519 0.016 0.000 1.043 248 W CA -0.275 57.078 57.345 0.014 0.000 1.692 248 W CB 1.119 30.584 29.460 0.007 0.000 1.100 248 W HN 0.016 nan 8.180 nan 0.000 0.557 249 E N 0.634 120.939 120.200 0.176 0.000 2.372 249 E HA -0.190 4.159 4.350 -0.002 0.000 0.254 249 E C -0.570 176.121 176.600 0.151 0.000 1.102 249 E CA 0.253 56.728 56.400 0.125 0.000 0.740 249 E CB -2.067 27.695 29.700 0.103 0.000 1.292 249 E HN 0.244 nan 8.360 nan 0.000 0.394 250 L N 0.548 121.875 121.223 0.173 0.000 2.342 250 L HA 0.473 4.812 4.340 -0.002 0.000 0.271 250 L C 0.436 177.400 176.870 0.157 0.000 1.008 250 L CA -0.941 53.986 54.840 0.146 0.000 0.818 250 L CB 1.464 43.619 42.059 0.159 0.000 1.296 250 L HN 0.003 nan 8.230 nan 0.000 0.427 251 N N 1.969 120.756 118.700 0.145 0.000 2.800 251 N HA 0.181 4.920 4.740 -0.002 0.000 0.240 251 N C -1.192 174.496 175.510 0.297 0.000 1.096 251 N CA -0.267 52.920 53.050 0.229 0.000 0.877 251 N CB 0.845 39.502 38.487 0.282 0.000 1.138 251 N HN 0.377 nan 8.380 nan 0.000 0.509 252 Y N 1.599 121.991 120.300 0.153 0.000 2.320 252 Y HA 0.541 5.090 4.550 -0.002 0.000 0.324 252 Y C -0.534 175.490 175.900 0.206 0.000 1.190 252 Y CA -0.643 57.541 58.100 0.141 0.000 1.215 252 Y CB 1.000 39.509 38.460 0.081 0.000 1.221 252 Y HN 0.085 nan 8.280 nan 0.000 0.486 253 V N 5.121 124.579 119.914 -0.760 0.000 2.719 253 V HA 0.440 4.559 4.120 -0.002 0.000 0.289 253 V C -0.550 175.119 176.094 -0.708 0.000 1.167 253 V CA -1.024 60.868 62.300 -0.681 0.000 0.929 253 V CB 1.071 32.806 31.823 -0.147 0.000 1.050 253 V HN 1.078 nan 8.190 nan 0.000 0.448 254 A N 4.764 127.123 122.820 -0.769 0.000 2.524 254 A HA 0.631 4.950 4.320 -0.002 0.000 0.250 254 A C -0.334 177.172 177.584 -0.130 0.000 1.078 254 A CA 0.714 52.564 52.037 -0.312 0.000 0.761 254 A CB 0.286 19.221 19.000 -0.108 0.000 1.012 254 A HN 0.746 nan 8.150 nan 0.000 0.500 255 L N 0.766 121.965 121.223 -0.039 0.000 2.931 255 L HA 0.550 4.889 4.340 -0.002 0.000 0.237 255 L C 1.029 177.910 176.870 0.019 0.000 1.986 255 L CA 0.688 55.524 54.840 -0.006 0.000 2.186 255 L CB 0.795 42.863 42.059 0.015 0.000 2.326 255 L HN 0.794 nan 8.230 nan 0.000 0.575 256 D N -1.736 118.680 120.400 0.026 0.000 2.490 256 D HA 0.191 4.830 4.640 -0.002 0.000 0.246 256 D C 0.749 177.069 176.300 0.033 0.000 1.196 256 D CA 0.566 54.584 54.000 0.030 0.000 0.812 256 D CB -0.128 40.690 40.800 0.029 0.000 1.191 256 D HN 0.423 nan 8.370 nan 0.000 0.531 257 G N 1.117 109.938 108.800 0.035 0.000 2.529 257 G HA2 0.119 4.078 3.960 -0.002 0.000 0.234 257 G HA3 0.119 4.078 3.960 -0.002 0.000 0.234 257 G C 0.643 175.565 174.900 0.037 0.000 1.527 257 G CA 0.247 45.368 45.100 0.034 0.000 1.062 257 G HN 0.442 nan 8.290 nan 0.000 0.558 258 N N -2.097 116.624 118.700 0.035 0.000 2.142 258 N HA 0.202 4.941 4.740 -0.002 0.000 0.233 258 N C -0.590 174.939 175.510 0.033 0.000 1.335 258 N CA -0.259 52.812 53.050 0.035 0.000 0.837 258 N CB 0.628 39.133 38.487 0.030 0.000 1.238 258 N HN 0.250 nan 8.380 nan 0.000 0.501 259 I N 1.684 122.274 120.570 0.032 0.000 2.382 259 I HA 0.413 4.582 4.170 -0.002 0.000 0.286 259 I C 0.293 176.425 176.117 0.025 0.000 1.002 259 I CA -0.938 60.378 61.300 0.027 0.000 1.135 259 I CB 1.681 39.696 38.000 0.024 0.000 1.288 259 I HN 0.052 nan 8.210 nan 0.000 0.448 260 G N 5.082 113.890 108.800 0.014 0.000 2.425 260 G HA2 0.532 4.491 3.960 -0.002 0.000 0.302 260 G HA3 0.532 4.491 3.960 -0.002 0.000 0.302 260 G C -0.832 174.046 174.900 -0.036 0.000 1.159 260 G CA -0.214 44.886 45.100 -0.001 0.000 0.865 260 G HN 0.674 nan 8.290 nan 0.000 0.515 261 C N 1.182 120.452 119.300 -0.049 0.000 2.626 261 C HA 0.708 5.167 4.460 -0.002 0.000 0.310 261 C C 0.070 174.973 174.990 -0.143 0.000 1.191 261 C CA -0.738 58.230 59.018 -0.084 0.000 1.517 261 C CB 1.173 28.881 27.740 -0.054 0.000 2.102 261 C HN 0.710 nan 8.230 nan 0.000 0.479 262 M N 3.081 122.577 119.600 -0.173 0.000 2.022 262 M HA 0.550 5.029 4.480 -0.002 0.000 0.298 262 M C -1.351 174.858 176.300 -0.152 0.000 0.909 262 M CA -0.025 55.151 55.300 -0.207 0.000 0.914 262 M CB 1.114 33.543 32.600 -0.285 0.000 1.486 262 M HN 0.586 nan 8.290 nan 0.000 0.415 263 V N 2.876 122.692 119.914 -0.165 0.000 2.864 263 V HA 0.366 4.485 4.120 -0.002 0.000 0.314 263 V C -0.064 175.969 176.094 -0.102 0.000 1.073 263 V CA -0.973 61.258 62.300 -0.115 0.000 0.956 263 V CB 2.338 34.092 31.823 -0.115 0.000 1.023 263 V HN 0.777 nan 8.190 nan 0.000 0.435 264 N N 2.298 120.972 118.700 -0.043 0.000 2.663 264 N HA 0.448 5.187 4.740 -0.002 0.000 0.250 264 N C -0.064 175.441 175.510 -0.009 0.000 1.129 264 N CA 0.712 53.754 53.050 -0.013 0.000 0.995 264 N CB 0.201 38.708 38.487 0.034 0.000 1.324 264 N HN 1.114 nan 8.380 nan 0.000 0.512 265 G N 1.206 109.989 108.800 -0.028 0.000 3.014 265 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.683 265 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.683 265 G C 0.386 175.294 174.900 0.014 0.000 1.271 265 G CA -0.314 44.787 45.100 0.001 0.000 0.843 265 G HN 0.581 nan 8.290 nan 0.000 0.612 266 A N 1.193 124.067 122.820 0.090 0.000 1.902 266 A HA 0.276 4.595 4.320 -0.002 0.000 0.217 266 A C 2.774 180.474 177.584 0.193 0.000 1.181 266 A CA 2.808 54.991 52.037 0.245 0.000 0.623 266 A CB -0.868 18.304 19.000 0.287 0.000 0.818 266 A HN 2.294 nan 8.150 nan 0.000 0.443 267 G N -0.240 108.618 108.800 0.096 0.000 2.511 267 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 267 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 267 G C 1.587 176.516 174.900 0.049 0.000 1.218 267 G CA 0.969 46.105 45.100 0.059 0.000 0.788 267 G HN 0.398 nan 8.290 nan 0.000 0.560 268 L N 0.666 121.898 121.223 0.014 0.000 1.978 268 L HA -0.230 4.109 4.340 -0.002 0.000 0.218 268 L C 3.413 180.295 176.870 0.020 0.000 1.075 268 L CA 1.719 56.558 54.840 -0.001 0.000 0.767 268 L CB -0.613 41.438 42.059 -0.014 0.000 0.890 268 L HN 0.371 nan 8.230 nan 0.000 0.434 269 A N 0.323 123.148 122.820 0.009 0.000 1.862 269 A HA -0.370 3.949 4.320 -0.002 0.000 0.217 269 A C 2.153 179.793 177.584 0.094 0.000 1.251 269 A CA 2.820 54.856 52.037 -0.001 0.000 0.673 269 A CB -0.961 17.956 19.000 -0.138 0.000 0.843 269 A HN 0.536 nan 8.150 nan 0.000 0.458 270 M N -0.650 119.081 119.600 0.218 0.000 2.128 270 M HA -0.243 4.236 4.480 -0.002 0.000 0.253 270 M C 2.165 178.521 176.300 0.094 0.000 1.079 270 M CA 2.009 57.417 55.300 0.180 0.000 1.082 270 M CB -1.610 31.077 32.600 0.146 0.000 1.335 270 M HN 0.545 nan 8.290 nan 0.000 0.401 271 G N 0.287 109.128 108.800 0.068 0.000 2.511 271 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 271 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 271 G C 1.386 176.315 174.900 0.049 0.000 1.218 271 G CA 1.746 46.873 45.100 0.044 0.000 0.788 271 G HN 0.426 nan 8.290 nan 0.000 0.560 272 T N 1.317 115.897 114.554 0.044 0.000 2.531 272 T HA -0.312 4.037 4.350 -0.002 0.000 0.261 272 T C 2.495 177.226 174.700 0.051 0.000 1.141 272 T CA 2.202 64.327 62.100 0.041 0.000 1.176 272 T CB -0.391 68.491 68.868 0.023 0.000 0.863 272 T HN 0.240 nan 8.240 nan 0.000 0.424 273 M N 0.767 120.402 119.600 0.057 0.000 2.124 273 M HA -0.224 4.255 4.480 -0.002 0.000 0.253 273 M C 2.055 178.392 176.300 0.061 0.000 1.077 273 M CA 1.977 57.316 55.300 0.064 0.000 1.085 273 M CB -0.579 32.074 32.600 0.089 0.000 1.320 273 M HN 0.186 nan 8.290 nan 0.000 0.404 274 D N 0.211 120.646 120.400 0.059 0.000 2.104 274 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 274 D C 1.851 178.187 176.300 0.060 0.000 0.994 274 D CA 1.294 55.324 54.000 0.050 0.000 0.830 274 D CB -0.404 40.419 40.800 0.038 0.000 0.959 274 D HN 0.369 nan 8.370 nan 0.000 0.452 275 I N 0.251 120.867 120.570 0.077 0.000 2.264 275 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 275 I C 2.184 178.414 176.117 0.189 0.000 1.111 275 I CA 0.707 62.085 61.300 0.130 0.000 1.382 275 I CB 0.161 38.247 38.000 0.144 0.000 1.060 275 I HN -0.145 nan 8.210 nan 0.000 0.418 276 V N 1.712 121.699 119.914 0.123 0.000 2.233 276 V HA -0.362 3.757 4.120 -0.002 0.000 0.247 276 V C 2.511 178.674 176.094 0.114 0.000 1.050 276 V CA 2.497 64.864 62.300 0.111 0.000 1.010 276 V CB -0.859 31.002 31.823 0.063 0.000 0.637 276 V HN 0.550 nan 8.190 nan 0.000 0.444 277 K N 1.244 121.689 120.400 0.076 0.000 2.103 277 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 277 K C 1.910 178.540 176.600 0.050 0.000 1.048 277 K CA 2.257 58.577 56.287 0.055 0.000 0.930 277 K CB -1.287 31.235 32.500 0.036 0.000 0.716 277 K HN 0.433 nan 8.250 nan 0.000 0.444 278 L N 0.230 121.480 121.223 0.045 0.000 2.127 278 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 278 L C 0.816 177.641 176.870 -0.075 0.000 1.089 278 L CA 1.657 56.481 54.840 -0.026 0.000 0.757 278 L CB -0.263 41.766 42.059 -0.051 0.000 0.899 278 L HN 0.353 nan 8.230 nan 0.000 0.434 279 H N -0.583 118.494 119.070 0.012 0.000 2.577 279 H HA 0.417 4.972 4.556 -0.002 0.000 0.306 279 H C 1.082 176.417 175.328 0.012 0.000 1.109 279 H CA 0.358 56.413 56.048 0.012 0.000 1.063 279 H CB 0.286 30.055 29.762 0.013 0.000 1.535 279 H HN 0.465 nan 8.280 nan 0.000 0.532 280 G N -0.492 108.369 108.800 0.101 0.000 2.956 280 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.210 280 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.210 280 G C 1.101 176.038 174.900 0.062 0.000 1.316 280 G CA -0.292 44.852 45.100 0.073 0.000 0.819 280 G HN 0.749 nan 8.290 nan 0.000 0.544 281 G N 0.593 109.437 108.800 0.072 0.000 2.825 281 G HA2 0.424 4.383 3.960 -0.002 0.000 0.241 281 G HA3 0.424 4.383 3.960 -0.002 0.000 0.241 281 G C 0.072 175.000 174.900 0.046 0.000 1.239 281 G CA 1.202 46.333 45.100 0.053 0.000 0.859 281 G HN 1.543 nan 8.290 nan 0.000 0.598 282 E N 0.581 120.804 120.200 0.039 0.000 2.542 282 E HA 0.346 4.695 4.350 -0.002 0.000 0.298 282 E C -2.744 173.877 176.600 0.036 0.000 0.980 282 E CA -1.696 54.725 56.400 0.036 0.000 0.792 282 E CB 2.077 31.796 29.700 0.031 0.000 1.463 282 E HN 0.314 nan 8.360 nan 0.000 0.389 283 P HA 0.126 nan 4.420 nan 0.000 0.269 283 P C -0.147 177.180 177.300 0.044 0.000 1.215 283 P CA -0.096 63.029 63.100 0.041 0.000 0.780 283 P CB 1.646 33.374 31.700 0.048 0.000 0.898 284 A N 1.748 124.599 122.820 0.051 0.000 2.431 284 A HA 0.215 4.534 4.320 -0.002 0.000 0.239 284 A C 0.500 178.129 177.584 0.075 0.000 1.230 284 A CA 0.037 52.109 52.037 0.059 0.000 0.928 284 A CB -0.468 18.570 19.000 0.063 0.000 1.006 284 A HN 0.787 nan 8.150 nan 0.000 0.520 285 N N -1.751 116.998 118.700 0.081 0.000 3.322 285 N HA 0.202 4.941 4.740 -0.002 0.000 0.233 285 N C -1.731 173.853 175.510 0.123 0.000 1.399 285 N CA -0.448 52.659 53.050 0.094 0.000 0.894 285 N CB 0.562 39.192 38.487 0.238 0.000 1.440 285 N HN -0.020 nan 8.380 nan 0.000 0.503 286 F N 1.181 121.093 119.950 -0.064 0.000 2.415 286 F HA 0.627 5.153 4.527 -0.002 0.000 0.348 286 F C -0.686 175.140 175.800 0.043 0.000 1.119 286 F CA -0.863 57.117 58.000 -0.033 0.000 1.069 286 F CB 0.893 39.846 39.000 -0.079 0.000 1.124 286 F HN 0.496 nan 8.300 nan 0.000 0.472 287 L N 6.770 127.660 121.223 -0.554 0.000 2.481 287 L HA 0.279 4.618 4.340 -0.002 0.000 0.255 287 L C -1.257 175.291 176.870 -0.537 0.000 1.192 287 L CA -0.533 54.066 54.840 -0.401 0.000 0.924 287 L CB 0.299 42.341 42.059 -0.028 0.000 1.179 287 L HN 0.580 nan 8.230 nan 0.000 0.491 288 D N 2.587 122.605 120.400 -0.636 0.000 2.344 288 D HA 0.112 4.751 4.640 -0.002 0.000 0.253 288 D C -0.186 176.047 176.300 -0.112 0.000 1.255 288 D CA -0.008 53.792 54.000 -0.333 0.000 0.894 288 D CB 1.211 41.911 40.800 -0.167 0.000 1.067 288 D HN 0.141 nan 8.370 nan 0.000 0.492 289 V N 5.198 125.053 119.914 -0.098 0.000 2.421 289 V HA 0.291 4.410 4.120 -0.002 0.000 0.271 289 V C 1.619 177.718 176.094 0.008 0.000 1.031 289 V CA 0.401 62.680 62.300 -0.034 0.000 1.032 289 V CB 0.697 32.496 31.823 -0.039 0.000 1.009 289 V HN 0.745 nan 8.190 nan 0.000 0.477 290 G N 4.251 113.076 108.800 0.042 0.000 2.551 290 G HA2 0.164 4.123 3.960 -0.002 0.000 0.214 290 G HA3 0.164 4.123 3.960 -0.002 0.000 0.214 290 G C 0.935 175.871 174.900 0.061 0.000 1.250 290 G CA 0.583 45.718 45.100 0.059 0.000 0.825 290 G HN 0.854 nan 8.290 nan 0.000 0.549 291 G N -0.168 108.682 108.800 0.084 0.000 2.447 291 G HA2 0.424 4.383 3.960 -0.002 0.000 0.269 291 G HA3 0.424 4.383 3.960 -0.002 0.000 0.269 291 G C 0.576 175.517 174.900 0.069 0.000 1.455 291 G CA 0.131 45.280 45.100 0.081 0.000 1.061 291 G HN 0.617 nan 8.290 nan 0.000 0.545 292 G N -1.198 107.644 108.800 0.070 0.000 2.406 292 G HA2 0.516 4.475 3.960 -0.002 0.000 0.251 292 G HA3 0.516 4.475 3.960 -0.002 0.000 0.251 292 G C 0.583 175.517 174.900 0.056 0.000 1.271 292 G CA 0.394 45.527 45.100 0.056 0.000 0.859 292 G HN 1.092 nan 8.290 nan 0.000 0.540 293 A N 2.770 125.614 122.820 0.040 0.000 3.110 293 A HA 0.405 4.724 4.320 -0.002 0.000 0.265 293 A C 1.361 178.963 177.584 0.031 0.000 1.962 293 A CA 0.498 52.553 52.037 0.031 0.000 1.493 293 A CB -1.127 17.885 19.000 0.021 0.000 0.941 293 A HN 1.073 nan 8.150 nan 0.000 0.610 294 T N -1.770 112.809 114.554 0.042 0.000 2.856 294 T HA 0.257 4.606 4.350 -0.002 0.000 0.292 294 T C 1.135 175.844 174.700 0.015 0.000 0.980 294 T CA -0.343 61.780 62.100 0.038 0.000 1.091 294 T CB 1.174 70.081 68.868 0.065 0.000 0.936 294 T HN 0.532 nan 8.240 nan 0.000 0.503 295 K N 2.124 122.528 120.400 0.007 0.000 1.984 295 K HA -0.367 3.952 4.320 -0.002 0.000 0.232 295 K C 1.726 178.293 176.600 -0.054 0.000 1.016 295 K CA 2.898 59.177 56.287 -0.014 0.000 1.010 295 K CB -0.653 31.840 32.500 -0.013 0.000 0.739 295 K HN 0.853 nan 8.250 nan 0.000 0.450 296 E N -0.029 120.135 120.200 -0.061 0.000 2.068 296 E HA -0.249 4.100 4.350 -0.002 0.000 0.207 296 E C 2.184 178.579 176.600 -0.340 0.000 1.032 296 E CA 2.187 58.492 56.400 -0.159 0.000 0.839 296 E CB -0.302 29.374 29.700 -0.039 0.000 0.758 296 E HN 0.375 nan 8.360 nan 0.000 0.457 297 R N 0.227 120.610 120.500 -0.195 0.000 2.096 297 R HA -0.168 4.171 4.340 -0.002 0.000 0.240 297 R C 2.190 178.379 176.300 -0.185 0.000 1.139 297 R CA 1.661 57.639 56.100 -0.202 0.000 0.952 297 R CB -0.355 29.977 30.300 0.053 0.000 0.854 297 R HN 0.111 nan 8.270 nan 0.000 0.436 298 V N -0.006 119.861 119.914 -0.078 0.000 2.343 298 V HA -0.245 3.875 4.120 -0.002 0.000 0.247 298 V C 2.212 178.348 176.094 0.070 0.000 1.051 298 V CA 2.261 64.560 62.300 -0.002 0.000 1.036 298 V CB -0.622 31.242 31.823 0.069 0.000 0.654 298 V HN 0.483 nan 8.190 nan 0.000 0.451 299 T N -0.311 114.232 114.554 -0.019 0.000 2.607 299 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 299 T C 1.923 176.585 174.700 -0.064 0.000 1.049 299 T CA 1.832 63.917 62.100 -0.025 0.000 1.162 299 T CB -0.295 68.493 68.868 -0.134 0.000 0.863 299 T HN 0.498 nan 8.240 nan 0.000 0.424 300 E N 1.088 121.117 120.200 -0.285 0.000 2.049 300 E HA -0.186 4.163 4.350 -0.002 0.000 0.198 300 E C 2.575 179.046 176.600 -0.215 0.000 1.007 300 E CA 1.374 57.556 56.400 -0.362 0.000 0.809 300 E CB -0.833 28.414 29.700 -0.755 0.000 0.749 300 E HN 0.520 nan 8.360 nan 0.000 0.450 301 A N 0.974 123.674 122.820 -0.199 0.000 1.896 301 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 301 A C 2.210 179.676 177.584 -0.197 0.000 1.206 301 A CA 2.094 54.015 52.037 -0.192 0.000 0.647 301 A CB -1.178 17.704 19.000 -0.197 0.000 0.828 301 A HN 0.215 nan 8.150 nan 0.000 0.455 302 F N 0.269 120.129 119.950 -0.151 0.000 2.075 302 F HA -0.183 4.343 4.527 -0.002 0.000 0.297 302 F C 2.468 178.185 175.800 -0.138 0.000 1.113 302 F CA 2.064 59.990 58.000 -0.124 0.000 1.218 302 F CB -0.230 38.706 39.000 -0.106 0.000 0.984 302 F HN 0.136 nan 8.300 nan 0.000 0.472 303 K N 0.107 120.548 120.400 0.068 0.000 2.077 303 K HA -0.233 4.086 4.320 -0.002 0.000 0.213 303 K C 1.940 178.492 176.600 -0.080 0.000 1.051 303 K CA 1.815 58.088 56.287 -0.023 0.000 0.929 303 K CB -0.716 31.740 32.500 -0.073 0.000 0.715 303 K HN 0.283 nan 8.250 nan 0.000 0.451 304 I N 1.053 121.527 120.570 -0.159 0.000 2.202 304 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 304 I C 2.550 178.470 176.117 -0.327 0.000 1.091 304 I CA 1.194 62.322 61.300 -0.287 0.000 1.368 304 I CB -1.028 36.725 38.000 -0.412 0.000 1.058 304 I HN 0.113 nan 8.210 nan 0.000 0.410 305 I N 0.974 121.389 120.570 -0.259 0.000 2.163 305 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 305 I C 2.109 178.187 176.117 -0.065 0.000 1.085 305 I CA 1.537 62.733 61.300 -0.173 0.000 1.347 305 I CB -0.280 37.632 38.000 -0.146 0.000 1.044 305 I HN 0.146 nan 8.210 nan 0.000 0.408 306 L N 0.689 121.899 121.223 -0.022 0.000 2.711 306 L HA -0.062 4.277 4.340 -0.002 0.000 0.242 306 L C 2.188 179.061 176.870 0.005 0.000 1.153 306 L CA 0.419 55.270 54.840 0.018 0.000 0.898 306 L CB -0.692 41.399 42.059 0.053 0.000 1.044 306 L HN 0.230 nan 8.230 nan 0.000 0.437 307 S N -2.375 113.313 115.700 -0.020 0.000 2.453 307 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 307 S C 0.941 175.555 174.600 0.023 0.000 1.005 307 S CA 0.093 58.290 58.200 -0.006 0.000 0.949 307 S CB -0.218 62.967 63.200 -0.024 0.000 0.774 307 S HN 0.393 nan 8.310 nan 0.000 0.510 308 D N 2.938 123.361 120.400 0.038 0.000 2.393 308 D HA 0.150 4.789 4.640 -0.002 0.000 0.232 308 D C -0.120 176.205 176.300 0.042 0.000 1.192 308 D CA -0.318 53.715 54.000 0.054 0.000 0.882 308 D CB 0.952 41.800 40.800 0.081 0.000 1.038 308 D HN 0.280 nan 8.370 nan 0.000 0.499 309 D N 2.512 122.933 120.400 0.035 0.000 2.378 309 D HA -0.193 4.446 4.640 -0.002 0.000 0.222 309 D C 1.469 177.788 176.300 0.030 0.000 0.980 309 D CA 0.580 54.597 54.000 0.029 0.000 0.907 309 D CB -0.197 40.617 40.800 0.023 0.000 0.899 309 D HN 0.501 nan 8.370 nan 0.000 0.527 310 K N 0.748 121.170 120.400 0.035 0.000 2.525 310 K HA 0.032 4.351 4.320 -0.002 0.000 0.192 310 K C 0.007 176.627 176.600 0.034 0.000 1.029 310 K CA -0.044 56.263 56.287 0.033 0.000 1.029 310 K CB 0.178 32.699 32.500 0.035 0.000 0.814 310 K HN 0.010 nan 8.250 nan 0.000 0.503 311 V N 2.912 122.849 119.914 0.038 0.000 2.508 311 V HA 0.033 4.152 4.120 -0.002 0.000 0.281 311 V C 0.272 176.387 176.094 0.034 0.000 1.041 311 V CA 0.059 62.382 62.300 0.039 0.000 1.016 311 V CB 1.042 32.890 31.823 0.043 0.000 0.984 311 V HN 0.349 nan 8.190 nan 0.000 0.478 312 K N 3.667 124.086 120.400 0.032 0.000 2.646 312 K HA 0.715 5.034 4.320 -0.002 0.000 0.206 312 K C -0.220 176.398 176.600 0.030 0.000 1.069 312 K CA 0.076 56.381 56.287 0.029 0.000 1.067 312 K CB 1.149 33.663 32.500 0.024 0.000 0.807 312 K HN 0.748 nan 8.250 nan 0.000 0.482 313 A N -0.042 122.799 122.820 0.035 0.000 2.549 313 A HA 0.440 4.759 4.320 -0.002 0.000 0.297 313 A C -1.775 175.831 177.584 0.037 0.000 0.983 313 A CA -0.820 51.240 52.037 0.038 0.000 0.654 313 A CB 0.908 19.924 19.000 0.027 0.000 1.319 313 A HN -0.045 nan 8.150 nan 0.000 0.428 314 V N 1.317 121.259 119.914 0.048 0.000 2.525 314 V HA 0.629 4.748 4.120 -0.002 0.000 0.299 314 V C -0.779 175.318 176.094 0.005 0.000 1.034 314 V CA -0.533 61.778 62.300 0.019 0.000 0.863 314 V CB 1.382 33.221 31.823 0.027 0.000 0.999 314 V HN 1.087 nan 8.190 nan 0.000 0.423 315 L N 6.723 127.929 121.223 -0.028 0.000 2.275 315 L HA 0.754 5.093 4.340 -0.002 0.000 0.288 315 L C -0.452 176.382 176.870 -0.060 0.000 1.046 315 L CA -0.080 54.743 54.840 -0.028 0.000 0.805 315 L CB 1.612 43.659 42.059 -0.020 0.000 1.193 315 L HN 0.469 nan 8.230 nan 0.000 0.426 316 V N 5.140 125.031 119.914 -0.038 0.000 2.444 316 V HA 0.515 4.634 4.120 -0.002 0.000 0.294 316 V C -0.515 175.567 176.094 -0.019 0.000 1.022 316 V CA -0.702 61.568 62.300 -0.050 0.000 0.850 316 V CB 1.521 33.328 31.823 -0.027 0.000 0.992 316 V HN 0.819 nan 8.190 nan 0.000 0.426 317 N N 4.616 123.303 118.700 -0.021 0.000 2.483 317 N HA 0.568 5.307 4.740 -0.002 0.000 0.267 317 N C -1.491 174.037 175.510 0.030 0.000 0.998 317 N CA -0.277 52.781 53.050 0.013 0.000 0.918 317 N CB 1.469 39.970 38.487 0.022 0.000 1.215 317 N HN 0.657 nan 8.380 nan 0.000 0.500 318 I N 4.300 124.895 120.570 0.043 0.000 2.468 318 I HA 0.311 4.480 4.170 -0.002 0.000 0.284 318 I C -0.281 175.882 176.117 0.077 0.000 1.038 318 I CA -0.548 60.786 61.300 0.056 0.000 1.083 318 I CB 1.127 39.139 38.000 0.021 0.000 1.223 318 I HN 0.430 nan 8.210 nan 0.000 0.443 319 F N 4.556 124.502 119.950 -0.008 0.000 2.491 319 F HA 0.522 5.048 4.527 -0.002 0.000 0.223 319 F C 1.877 177.677 175.800 -0.000 0.000 1.222 319 F CA 1.293 59.292 58.000 -0.003 0.000 0.954 319 F CB -0.648 38.351 39.000 -0.001 0.000 1.085 319 F HN 0.423 nan 8.300 nan 0.000 0.641 320 G N -0.441 108.634 108.800 0.459 0.000 1.969 320 G HA2 0.261 4.220 3.960 -0.002 0.000 0.228 320 G HA3 0.261 4.220 3.960 -0.002 0.000 0.228 320 G C 0.190 175.148 174.900 0.097 0.000 1.464 320 G CA 0.505 45.751 45.100 0.244 0.000 1.035 320 G HN 1.522 nan 8.290 nan 0.000 0.390 321 G N -2.570 106.279 108.800 0.082 0.000 2.515 321 G HA2 0.117 4.076 3.960 -0.002 0.000 0.686 321 G HA3 0.117 4.076 3.960 -0.002 0.000 0.686 321 G C -0.078 174.845 174.900 0.038 0.000 1.274 321 G CA -0.038 45.092 45.100 0.049 0.000 0.874 321 G HN 1.119 nan 8.290 nan 0.000 0.631 322 I N 0.875 121.464 120.570 0.031 0.000 3.947 322 I HA 0.310 4.479 4.170 -0.002 0.000 0.327 322 I C 1.278 177.407 176.117 0.021 0.000 1.519 322 I CA 0.008 61.324 61.300 0.026 0.000 1.122 322 I CB 0.407 38.424 38.000 0.028 0.000 1.146 322 I HN 0.426 nan 8.210 nan 0.000 0.442 323 V N 0.253 120.178 119.914 0.018 0.000 3.903 323 V HA 0.420 4.539 4.120 -0.002 0.000 0.195 323 V C 0.240 176.336 176.094 0.004 0.000 1.139 323 V CA -0.172 62.136 62.300 0.013 0.000 1.431 323 V CB 0.285 32.117 31.823 0.015 0.000 1.678 323 V HN 0.377 nan 8.190 nan 0.000 0.469 324 R N -1.613 118.885 120.500 -0.003 0.000 6.822 324 R HA 0.027 4.366 4.340 -0.002 0.000 0.254 324 R C 0.438 176.727 176.300 -0.017 0.000 0.870 324 R CA 0.138 56.231 56.100 -0.012 0.000 1.744 324 R CB -0.440 29.855 30.300 -0.008 0.000 1.170 324 R HN 0.630 nan 8.270 nan 0.000 0.829 325 C N 2.516 121.798 119.300 -0.031 0.000 2.224 325 C HA -0.372 4.087 4.460 -0.002 0.000 0.250 325 C C 2.222 177.199 174.990 -0.022 0.000 1.070 325 C CA 1.895 60.892 59.018 -0.036 0.000 1.821 325 C CB -1.766 25.940 27.740 -0.057 0.000 1.845 325 C HN 1.010 nan 8.230 nan 0.000 0.397 326 D N 1.465 121.853 120.400 -0.019 0.000 2.119 326 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 326 D C 1.780 178.075 176.300 -0.009 0.000 0.987 326 D CA 1.536 55.528 54.000 -0.014 0.000 0.858 326 D CB -0.906 39.885 40.800 -0.014 0.000 1.008 326 D HN 0.468 nan 8.370 nan 0.000 0.450 327 L N -0.328 120.891 121.223 -0.007 0.000 2.195 327 L HA -0.317 4.022 4.340 -0.002 0.000 0.225 327 L C 2.647 179.517 176.870 -0.000 0.000 1.096 327 L CA 1.424 56.262 54.840 -0.003 0.000 0.814 327 L CB -0.504 41.556 42.059 0.001 0.000 0.901 327 L HN 0.296 nan 8.230 nan 0.000 0.446 328 I N -1.385 119.185 120.570 0.000 0.000 2.110 328 I HA -0.322 3.848 4.170 -0.002 0.000 0.236 328 I C 2.687 178.809 176.117 0.008 0.000 1.068 328 I CA 1.318 62.622 61.300 0.006 0.000 1.333 328 I CB -0.424 37.578 38.000 0.004 0.000 1.054 328 I HN 0.280 nan 8.210 nan 0.000 0.402 329 A N 0.353 123.175 122.820 0.002 0.000 1.915 329 A HA -0.354 3.965 4.320 -0.002 0.000 0.220 329 A C 1.956 179.539 177.584 -0.003 0.000 1.198 329 A CA 2.491 54.530 52.037 0.002 0.000 0.647 329 A CB -0.956 18.041 19.000 -0.006 0.000 0.825 329 A HN 0.452 nan 8.150 nan 0.000 0.456 330 D N -0.744 119.651 120.400 -0.008 0.000 2.242 330 D HA -0.166 4.473 4.640 -0.002 0.000 0.193 330 D C 2.172 178.462 176.300 -0.018 0.000 1.005 330 D CA 1.958 55.950 54.000 -0.014 0.000 0.856 330 D CB -1.042 39.751 40.800 -0.012 0.000 1.001 330 D HN 0.400 nan 8.370 nan 0.000 0.452 331 G N 0.982 109.777 108.800 -0.009 0.000 2.545 331 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.222 331 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.222 331 G C 1.858 176.753 174.900 -0.009 0.000 1.126 331 G CA 1.080 46.175 45.100 -0.008 0.000 0.754 331 G HN 0.341 nan 8.290 nan 0.000 0.583 332 I N 0.145 120.722 120.570 0.011 0.000 2.142 332 I HA -0.153 4.016 4.170 -0.002 0.000 0.240 332 I C 2.715 178.781 176.117 -0.084 0.000 1.078 332 I CA 0.884 62.196 61.300 0.021 0.000 1.343 332 I CB -0.474 37.559 38.000 0.055 0.000 1.046 332 I HN 0.152 nan 8.210 nan 0.000 0.405 333 I N 1.288 121.820 120.570 -0.063 0.000 2.068 333 I HA -0.308 3.861 4.170 -0.002 0.000 0.238 333 I C 2.777 178.823 176.117 -0.118 0.000 1.046 333 I CA 2.232 63.481 61.300 -0.085 0.000 1.306 333 I CB -1.038 36.930 38.000 -0.054 0.000 1.023 333 I HN 0.272 nan 8.210 nan 0.000 0.399 334 G N -0.034 108.713 108.800 -0.088 0.000 2.606 334 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.221 334 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.221 334 G C 1.738 176.558 174.900 -0.134 0.000 1.152 334 G CA 1.380 46.426 45.100 -0.089 0.000 0.765 334 G HN 0.587 nan 8.290 nan 0.000 0.595 335 A N -0.035 122.682 122.820 -0.172 0.000 1.835 335 A HA 0.033 4.352 4.320 -0.002 0.000 0.215 335 A C 2.642 179.980 177.584 -0.410 0.000 1.199 335 A CA 2.304 54.175 52.037 -0.277 0.000 0.615 335 A CB -0.998 17.806 19.000 -0.326 0.000 0.838 335 A HN 0.426 nan 8.150 nan 0.000 0.444 336 V N 0.081 119.696 119.914 -0.497 0.000 2.250 336 V HA -0.364 3.755 4.120 -0.002 0.000 0.253 336 V C 2.919 178.844 176.094 -0.282 0.000 1.065 336 V CA 2.424 64.441 62.300 -0.472 0.000 1.039 336 V CB -1.596 30.025 31.823 -0.336 0.000 0.647 336 V HN 0.711 nan 8.190 nan 0.000 0.446 337 A N -0.551 122.150 122.820 -0.198 0.000 1.836 337 A HA -0.281 4.038 4.320 -0.002 0.000 0.212 337 A C 2.156 179.661 177.584 -0.132 0.000 1.243 337 A CA 1.951 53.907 52.037 -0.136 0.000 0.620 337 A CB -0.995 17.944 19.000 -0.101 0.000 0.889 337 A HN 0.600 nan 8.150 nan 0.000 0.463 338 E N -0.818 119.312 120.200 -0.117 0.000 2.239 338 E HA -0.305 4.044 4.350 -0.002 0.000 0.240 338 E C 1.830 178.364 176.600 -0.110 0.000 1.079 338 E CA 2.676 59.015 56.400 -0.101 0.000 0.991 338 E CB -0.561 29.081 29.700 -0.098 0.000 0.863 338 E HN 0.221 nan 8.360 nan 0.000 0.491 339 V N -0.177 119.647 119.914 -0.150 0.000 2.317 339 V HA -0.239 3.880 4.120 -0.002 0.000 0.251 339 V C 1.558 177.589 176.094 -0.105 0.000 1.065 339 V CA 2.194 64.416 62.300 -0.130 0.000 1.049 339 V CB -0.793 30.927 31.823 -0.172 0.000 0.651 339 V HN 0.788 nan 8.190 nan 0.000 0.450 340 G N -0.324 108.400 108.800 -0.127 0.000 2.255 340 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.239 340 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.239 340 G C 0.017 174.866 174.900 -0.086 0.000 1.083 340 G CA 0.191 45.236 45.100 -0.093 0.000 0.826 340 G HN 1.396 nan 8.290 nan 0.000 0.493 341 V N 0.296 120.135 119.914 -0.125 0.000 2.439 341 V HA 0.476 4.595 4.120 -0.002 0.000 0.271 341 V C 1.259 177.321 176.094 -0.055 0.000 1.040 341 V CA 0.371 62.622 62.300 -0.082 0.000 1.002 341 V CB 0.365 32.114 31.823 -0.123 0.000 1.000 341 V HN 0.469 nan 8.190 nan 0.000 0.477 342 N N 5.065 123.750 118.700 -0.025 0.000 2.446 342 N HA 0.029 4.768 4.740 -0.002 0.000 0.179 342 N C 0.290 175.798 175.510 -0.003 0.000 1.054 342 N CA 0.377 53.417 53.050 -0.017 0.000 0.905 342 N CB -0.304 38.176 38.487 -0.012 0.000 0.973 342 N HN 0.507 nan 8.380 nan 0.000 0.448 343 V N 2.274 122.195 119.914 0.012 0.000 2.785 343 V HA 0.283 4.402 4.120 -0.002 0.000 0.300 343 V C -1.975 174.138 176.094 0.031 0.000 1.062 343 V CA -1.813 60.501 62.300 0.024 0.000 1.029 343 V CB 1.265 33.110 31.823 0.036 0.000 1.024 343 V HN 0.091 nan 8.190 nan 0.000 0.477 344 P HA 0.107 nan 4.420 nan 0.000 0.265 344 P C -0.995 176.334 177.300 0.048 0.000 1.187 344 P CA 0.231 63.348 63.100 0.027 0.000 0.766 344 P CB 0.452 32.165 31.700 0.021 0.000 0.820 345 V N 3.528 123.473 119.914 0.052 0.000 2.623 345 V HA 0.245 4.364 4.120 -0.002 0.000 0.304 345 V C 0.043 176.171 176.094 0.056 0.000 1.054 345 V CA -0.706 61.643 62.300 0.083 0.000 0.882 345 V CB 2.395 34.303 31.823 0.141 0.000 1.002 345 V HN 0.234 nan 8.190 nan 0.000 0.424 346 V N 5.184 125.124 119.914 0.042 0.000 2.547 346 V HA 0.699 4.818 4.120 -0.002 0.000 0.299 346 V C -0.374 175.733 176.094 0.022 0.000 1.040 346 V CA -0.556 61.758 62.300 0.023 0.000 0.913 346 V CB 2.014 33.841 31.823 0.006 0.000 0.992 346 V HN 0.657 nan 8.190 nan 0.000 0.449 347 V N 3.716 123.640 119.914 0.017 0.000 2.638 347 V HA 0.615 4.734 4.120 -0.002 0.000 0.306 347 V C -0.370 175.726 176.094 0.004 0.000 1.052 347 V CA -0.978 61.331 62.300 0.014 0.000 0.885 347 V CB 1.820 33.658 31.823 0.026 0.000 0.999 347 V HN 0.928 nan 8.190 nan 0.000 0.424 348 R N 4.365 124.868 120.500 0.004 0.000 2.310 348 R HA 0.720 5.059 4.340 -0.002 0.000 0.316 348 R C -1.679 174.615 176.300 -0.011 0.000 1.004 348 R CA -0.466 55.636 56.100 0.002 0.000 0.900 348 R CB 0.821 31.133 30.300 0.021 0.000 1.152 348 R HN 0.774 nan 8.270 nan 0.000 0.513 349 L N 2.803 124.005 121.223 -0.034 0.000 2.295 349 L HA 0.474 4.813 4.340 -0.002 0.000 0.285 349 L C -0.087 176.706 176.870 -0.127 0.000 1.035 349 L CA -0.852 53.950 54.840 -0.062 0.000 0.806 349 L CB 1.671 43.700 42.059 -0.051 0.000 1.214 349 L HN 0.540 nan 8.230 nan 0.000 0.426 350 E N 1.333 121.414 120.200 -0.199 0.000 2.166 350 E HA 0.579 4.928 4.350 -0.002 0.000 0.275 350 E C 0.547 176.884 176.600 -0.439 0.000 0.941 350 E CA 0.659 56.799 56.400 -0.433 0.000 0.784 350 E CB 1.621 30.805 29.700 -0.860 0.000 1.115 350 E HN 0.655 nan 8.360 nan 0.000 0.399 351 G N 5.034 113.560 108.800 -0.457 0.000 2.602 351 G HA2 -0.442 3.517 3.960 -0.002 0.000 0.310 351 G HA3 -0.442 3.517 3.960 -0.002 0.000 0.310 351 G C 0.412 175.210 174.900 -0.170 0.000 1.183 351 G CA 0.253 45.165 45.100 -0.313 0.000 0.979 351 G HN 0.805 nan 8.290 nan 0.000 0.545 352 N N 1.934 120.557 118.700 -0.130 0.000 2.211 352 N HA -0.062 4.677 4.740 -0.002 0.000 0.283 352 N C 1.048 176.521 175.510 -0.062 0.000 1.393 352 N CA 1.113 54.118 53.050 -0.075 0.000 0.954 352 N CB -0.236 38.224 38.487 -0.045 0.000 1.349 352 N HN 0.722 nan 8.380 nan 0.000 0.491 353 N N 1.246 119.916 118.700 -0.051 0.000 2.936 353 N HA -0.264 4.475 4.740 -0.002 0.000 0.236 353 N C 0.924 176.407 175.510 -0.045 0.000 0.930 353 N CA 0.972 53.998 53.050 -0.040 0.000 0.966 353 N CB -1.404 37.065 38.487 -0.030 0.000 1.090 353 N HN 0.704 nan 8.380 nan 0.000 0.592 354 A N 0.259 123.040 122.820 -0.064 0.000 2.009 354 A HA -0.268 4.051 4.320 -0.002 0.000 0.222 354 A C 2.047 179.601 177.584 -0.049 0.000 1.175 354 A CA 2.297 54.294 52.037 -0.068 0.000 0.651 354 A CB -0.475 18.463 19.000 -0.103 0.000 0.815 354 A HN 0.651 nan 8.150 nan 0.000 0.459 355 E N -1.020 119.155 120.200 -0.042 0.000 2.047 355 E HA -0.031 4.318 4.350 -0.002 0.000 0.191 355 E C 0.783 177.368 176.600 -0.025 0.000 0.987 355 E CA 0.313 56.694 56.400 -0.031 0.000 0.799 355 E CB -0.038 29.646 29.700 -0.027 0.000 0.752 355 E HN 0.531 nan 8.360 nan 0.000 0.449 356 L N -0.036 121.172 121.223 -0.024 0.000 2.315 356 L HA 0.253 4.592 4.340 -0.002 0.000 0.283 356 L C 0.502 177.360 176.870 -0.021 0.000 1.089 356 L CA 1.048 55.876 54.840 -0.020 0.000 0.833 356 L CB 0.347 42.395 42.059 -0.017 0.000 1.170 356 L HN 0.404 nan 8.230 nan 0.000 0.442 357 G N 3.705 112.494 108.800 -0.018 0.000 4.025 357 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.195 357 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.195 357 G C 0.828 175.719 174.900 -0.015 0.000 1.546 357 G CA 0.304 45.394 45.100 -0.017 0.000 1.007 357 G HN 0.833 nan 8.290 nan 0.000 0.388 358 A N 0.964 123.774 122.820 -0.018 0.000 1.902 358 A HA 0.115 4.434 4.320 -0.002 0.000 0.217 358 A C 2.058 179.634 177.584 -0.013 0.000 1.181 358 A CA 2.639 54.667 52.037 -0.015 0.000 0.623 358 A CB -0.508 18.482 19.000 -0.018 0.000 0.818 358 A HN 0.531 nan 8.150 nan 0.000 0.443 359 K N -0.194 120.197 120.400 -0.014 0.000 1.985 359 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 359 K C 2.173 178.766 176.600 -0.012 0.000 1.047 359 K CA 1.778 58.057 56.287 -0.013 0.000 0.932 359 K CB -0.250 32.243 32.500 -0.013 0.000 0.716 359 K HN 0.346 nan 8.250 nan 0.000 0.439 360 K N 0.206 120.598 120.400 -0.013 0.000 2.242 360 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 360 K C 1.913 178.505 176.600 -0.014 0.000 1.045 360 K CA 1.193 57.472 56.287 -0.013 0.000 0.930 360 K CB 0.026 32.518 32.500 -0.014 0.000 0.726 360 K HN 0.117 nan 8.250 nan 0.000 0.462 361 L N 0.137 121.353 121.223 -0.012 0.000 2.049 361 L HA -0.033 4.307 4.340 -0.002 0.000 0.203 361 L C 2.499 179.362 176.870 -0.011 0.000 1.074 361 L CA 1.845 56.679 54.840 -0.011 0.000 0.749 361 L CB -1.644 40.411 42.059 -0.006 0.000 0.907 361 L HN 0.138 nan 8.230 nan 0.000 0.439 362 A N -0.567 122.247 122.820 -0.010 0.000 2.131 362 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 362 A C 1.775 179.352 177.584 -0.011 0.000 1.158 362 A CA 1.859 53.890 52.037 -0.010 0.000 0.665 362 A CB -0.670 18.324 19.000 -0.009 0.000 0.795 362 A HN 0.466 nan 8.150 nan 0.000 0.460 363 D N -0.965 119.427 120.400 -0.012 0.000 2.346 363 D HA -0.023 4.616 4.640 -0.002 0.000 0.206 363 D C 2.300 178.590 176.300 -0.016 0.000 1.001 363 D CA 0.887 54.880 54.000 -0.013 0.000 0.871 363 D CB 0.102 40.895 40.800 -0.012 0.000 0.943 363 D HN 0.542 nan 8.370 nan 0.000 0.518 364 S N 0.315 116.004 115.700 -0.018 0.000 2.359 364 S HA -0.115 4.354 4.470 -0.002 0.000 0.223 364 S C 1.987 176.573 174.600 -0.023 0.000 1.039 364 S CA 1.420 59.607 58.200 -0.022 0.000 1.042 364 S CB -0.717 62.467 63.200 -0.026 0.000 0.915 364 S HN 0.364 nan 8.310 nan 0.000 0.439 365 G N 0.864 109.651 108.800 -0.021 0.000 2.141 365 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.195 365 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.195 365 G C -0.179 174.707 174.900 -0.024 0.000 1.012 365 G CA 0.102 45.190 45.100 -0.020 0.000 0.696 365 G HN 0.495 nan 8.290 nan 0.000 0.508 366 L N -0.943 120.264 121.223 -0.027 0.000 2.293 366 L HA 0.520 4.859 4.340 -0.002 0.000 0.264 366 L C 0.784 177.640 176.870 -0.023 0.000 1.029 366 L CA -1.064 53.757 54.840 -0.031 0.000 0.897 366 L CB 0.129 42.159 42.059 -0.047 0.000 1.497 366 L HN 0.178 nan 8.230 nan 0.000 0.495 367 N N 0.729 119.415 118.700 -0.023 0.000 3.245 367 N HA 0.291 5.030 4.740 -0.002 0.000 0.296 367 N C -1.094 174.415 175.510 -0.003 0.000 1.254 367 N CA -0.098 52.945 53.050 -0.011 0.000 1.190 367 N CB 0.097 38.580 38.487 -0.007 0.000 1.460 367 N HN 0.307 nan 8.380 nan 0.000 0.538 368 I N 2.589 123.157 120.570 -0.004 0.000 2.436 368 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 368 I C -0.769 175.351 176.117 0.005 0.000 1.010 368 I CA -0.970 60.333 61.300 0.006 0.000 1.098 368 I CB 1.598 39.597 38.000 -0.001 0.000 1.266 368 I HN 0.012 nan 8.210 nan 0.000 0.434 369 I N 4.774 125.350 120.570 0.010 0.000 2.377 369 I HA 0.398 4.567 4.170 -0.002 0.000 0.293 369 I C 0.682 176.801 176.117 0.004 0.000 0.987 369 I CA -1.140 60.163 61.300 0.004 0.000 1.185 369 I CB 1.531 39.532 38.000 0.002 0.000 1.341 369 I HN 0.587 nan 8.210 nan 0.000 0.455 370 A N 5.349 128.168 122.820 -0.001 0.000 2.798 370 A HA 0.740 5.059 4.320 -0.002 0.000 0.316 370 A C 0.599 178.179 177.584 -0.006 0.000 1.506 370 A CA -0.514 51.521 52.037 -0.003 0.000 1.162 370 A CB -0.734 18.262 19.000 -0.007 0.000 1.138 370 A HN 0.848 nan 8.150 nan 0.000 0.532 371 A N 1.984 124.800 122.820 -0.006 0.000 2.511 371 A HA 0.383 4.702 4.320 -0.002 0.000 0.242 371 A C 1.402 178.981 177.584 -0.009 0.000 1.069 371 A CA 0.247 52.278 52.037 -0.010 0.000 0.763 371 A CB 0.311 19.303 19.000 -0.013 0.000 1.001 371 A HN 0.803 nan 8.150 nan 0.000 0.498 372 K N 2.884 123.278 120.400 -0.010 0.000 1.974 372 K HA 0.109 4.428 4.320 -0.002 0.000 0.211 372 K C 1.057 177.655 176.600 -0.003 0.000 1.039 372 K CA 1.621 57.904 56.287 -0.008 0.000 0.947 372 K CB -0.911 31.585 32.500 -0.006 0.000 0.735 372 K HN 0.788 nan 8.250 nan 0.000 0.441 373 G N 0.662 109.462 108.800 0.000 0.000 2.504 373 G HA2 0.305 4.264 3.960 -0.002 0.000 0.288 373 G HA3 0.305 4.264 3.960 -0.002 0.000 0.288 373 G C 0.609 175.514 174.900 0.009 0.000 1.182 373 G CA -0.182 44.924 45.100 0.010 0.000 0.894 373 G HN 0.356 nan 8.290 nan 0.000 0.521 374 L N 1.261 122.501 121.223 0.029 0.000 1.955 374 L HA -0.097 4.242 4.340 -0.002 0.000 0.213 374 L C 2.803 179.674 176.870 0.002 0.000 1.072 374 L CA 3.152 58.012 54.840 0.034 0.000 0.755 374 L CB -1.341 40.757 42.059 0.066 0.000 0.888 374 L HN 0.651 nan 8.230 nan 0.000 0.432 375 T N -1.439 113.121 114.554 0.010 0.000 2.759 375 T HA -0.235 4.114 4.350 -0.002 0.000 0.269 375 T C 1.767 176.385 174.700 -0.137 0.000 1.042 375 T CA 1.706 63.785 62.100 -0.035 0.000 1.140 375 T CB -0.568 68.333 68.868 0.055 0.000 0.864 375 T HN 0.652 nan 8.240 nan 0.000 0.455 376 D N 1.295 121.655 120.400 -0.066 0.000 2.108 376 D HA -0.120 4.519 4.640 -0.002 0.000 0.190 376 D C 2.414 178.660 176.300 -0.090 0.000 0.995 376 D CA 2.332 56.290 54.000 -0.070 0.000 0.834 376 D CB -1.022 39.761 40.800 -0.029 0.000 0.967 376 D HN 0.504 nan 8.370 nan 0.000 0.446 377 A N 1.033 123.819 122.820 -0.058 0.000 1.909 377 A HA -0.211 4.108 4.320 -0.002 0.000 0.221 377 A C 2.537 180.075 177.584 -0.077 0.000 1.223 377 A CA 3.799 55.807 52.037 -0.048 0.000 0.658 377 A CB -1.612 17.373 19.000 -0.025 0.000 0.831 377 A HN 0.526 nan 8.150 nan 0.000 0.462 378 A N -1.210 121.540 122.820 -0.116 0.000 1.870 378 A HA -0.362 3.957 4.320 -0.002 0.000 0.219 378 A C 2.118 179.587 177.584 -0.191 0.000 1.224 378 A CA 2.358 54.294 52.037 -0.169 0.000 0.650 378 A CB -0.988 17.809 19.000 -0.338 0.000 0.836 378 A HN 0.710 nan 8.150 nan 0.000 0.454 379 Q N -1.250 118.383 119.800 -0.278 0.000 1.956 379 Q HA -0.268 4.071 4.340 -0.002 0.000 0.208 379 Q C 2.458 178.406 176.000 -0.086 0.000 0.998 379 Q CA 1.845 57.534 55.803 -0.190 0.000 0.855 379 Q CB -0.341 28.296 28.738 -0.169 0.000 0.928 379 Q HN 0.710 nan 8.270 nan 0.000 0.418 380 Q N -0.237 119.521 119.800 -0.069 0.000 2.084 380 Q HA -0.258 4.081 4.340 -0.002 0.000 0.215 380 Q C 2.235 178.221 176.000 -0.024 0.000 1.020 380 Q CA 2.247 58.028 55.803 -0.036 0.000 0.887 380 Q CB -0.787 27.933 28.738 -0.030 0.000 0.975 380 Q HN 0.322 nan 8.270 nan 0.000 0.413 381 V N 0.354 120.253 119.914 -0.027 0.000 2.427 381 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 381 V C 2.499 178.590 176.094 -0.006 0.000 1.051 381 V CA 1.383 63.676 62.300 -0.011 0.000 1.048 381 V CB -0.662 31.155 31.823 -0.010 0.000 0.666 381 V HN 0.124 nan 8.190 nan 0.000 0.456 382 V N 0.297 120.204 119.914 -0.013 0.000 2.332 382 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 382 V C 2.654 178.753 176.094 0.008 0.000 1.055 382 V CA 2.102 64.405 62.300 0.005 0.000 1.038 382 V CB -1.059 30.775 31.823 0.019 0.000 0.651 382 V HN 0.570 nan 8.190 nan 0.000 0.450 383 A N -0.142 122.679 122.820 0.001 0.000 1.827 383 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 383 A C 2.471 180.059 177.584 0.006 0.000 1.212 383 A CA 2.617 54.657 52.037 0.005 0.000 0.624 383 A CB -1.433 17.567 19.000 0.000 0.000 0.853 383 A HN 0.736 nan 8.150 nan 0.000 0.450 384 A N -1.280 121.542 122.820 0.004 0.000 1.827 384 A HA -0.334 3.985 4.320 -0.002 0.000 0.262 384 A C 2.302 179.892 177.584 0.010 0.000 2.408 384 A CA 3.293 55.334 52.037 0.007 0.000 0.827 384 A CB -1.635 17.370 19.000 0.007 0.000 0.840 384 A HN 0.950 nan 8.150 nan 0.000 0.513 385 V N 0.669 120.590 119.914 0.012 0.000 2.295 385 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 385 V C 2.696 178.799 176.094 0.015 0.000 1.049 385 V CA 2.649 64.958 62.300 0.015 0.000 1.024 385 V CB -0.676 31.158 31.823 0.019 0.000 0.648 385 V HN 0.846 nan 8.190 nan 0.000 0.447 386 E N 0.570 120.779 120.200 0.015 0.000 2.086 386 E HA -0.285 4.064 4.350 -0.002 0.000 0.200 386 E C 2.213 178.821 176.600 0.013 0.000 1.012 386 E CA 2.090 58.499 56.400 0.015 0.000 0.812 386 E CB -0.941 28.768 29.700 0.016 0.000 0.743 386 E HN 0.545 nan 8.360 nan 0.000 0.453 387 G N 1.942 110.749 108.800 0.011 0.000 2.927 387 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.229 387 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.229 387 G C 0.740 175.645 174.900 0.009 0.000 1.102 387 G CA 1.922 47.028 45.100 0.009 0.000 0.742 387 G HN 0.553 nan 8.290 nan 0.000 0.652 388 K N 0.000 120.406 120.400 0.010 0.000 2.780 388 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 388 K CA 0.000 56.293 56.287 0.010 0.000 0.838 388 K CB 0.000 32.507 32.500 0.011 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543