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 1jll_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 RDLALIAINP 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 VVAAV 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 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 N N 0.925 119.428 118.700 -0.327 0.000 2.489 2 N HA 0.854 5.593 4.740 -0.002 0.000 0.284 2 N C -1.297 173.767 175.510 -0.742 0.000 1.158 2 N CA -0.681 52.023 53.050 -0.576 0.000 0.965 2 N CB 1.478 39.488 38.487 -0.795 0.000 1.195 2 N HN 0.512 nan 8.380 nan 0.000 0.506 3 L N 0.134 120.960 121.223 -0.663 0.000 2.271 3 L HA 0.471 4.810 4.340 -0.002 0.000 0.265 3 L C 0.045 176.631 176.870 -0.474 0.000 1.013 3 L CA -1.031 53.517 54.840 -0.487 0.000 0.820 3 L CB 0.993 42.843 42.059 -0.348 0.000 1.352 3 L HN 0.452 nan 8.230 nan 0.000 0.443 4 H N 0.074 119.050 119.070 -0.157 0.000 2.495 4 H HA 0.081 4.635 4.556 -0.002 0.000 0.350 4 H C 0.359 175.576 175.328 -0.185 0.000 1.202 4 H CA -0.193 55.819 56.048 -0.059 0.000 1.322 4 H CB 1.706 31.429 29.762 -0.065 0.000 1.544 4 H HN 0.671 nan 8.280 nan 0.000 0.565 5 E N 1.608 121.879 120.200 0.118 0.000 2.085 5 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 5 E C 1.632 178.223 176.600 -0.015 0.000 0.994 5 E CA 1.669 58.087 56.400 0.030 0.000 0.801 5 E CB -0.161 29.596 29.700 0.096 0.000 0.743 5 E HN 0.698 nan 8.360 nan 0.000 0.453 6 Y N 0.281 120.582 120.300 0.001 0.000 2.224 6 Y HA -0.114 4.435 4.550 -0.002 0.000 0.289 6 Y C 2.036 177.892 175.900 -0.073 0.000 1.146 6 Y CA 1.349 59.426 58.100 -0.038 0.000 1.182 6 Y CB -0.689 37.755 38.460 -0.026 0.000 0.983 6 Y HN 0.018 nan 8.280 nan 0.000 0.524 7 Q N 0.878 120.243 119.800 -0.725 0.000 2.119 7 Q HA -0.060 4.279 4.340 -0.002 0.000 0.201 7 Q C 2.641 178.391 176.000 -0.415 0.000 0.972 7 Q CA 1.270 56.738 55.803 -0.558 0.000 0.847 7 Q CB -0.305 28.079 28.738 -0.589 0.000 0.903 7 Q HN 0.674 nan 8.270 nan 0.000 0.433 8 A N 1.489 124.026 122.820 -0.472 0.000 1.902 8 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 8 A C 1.914 178.832 177.584 -1.111 0.000 1.181 8 A CA 1.439 53.024 52.037 -0.753 0.000 0.623 8 A CB -0.262 18.327 19.000 -0.684 0.000 0.818 8 A HN 0.153 nan 8.150 nan 0.000 0.443 9 K N -0.472 119.549 120.400 -0.632 0.000 2.057 9 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 9 K C 2.370 178.877 176.600 -0.154 0.000 1.049 9 K CA 1.572 57.670 56.287 -0.315 0.000 0.931 9 K CB -0.196 32.273 32.500 -0.052 0.000 0.714 9 K HN 0.623 nan 8.250 nan 0.000 0.440 10 Q N 0.742 120.457 119.800 -0.141 0.000 2.030 10 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 10 Q C 2.281 178.260 176.000 -0.035 0.000 0.986 10 Q CA 1.412 57.183 55.803 -0.053 0.000 0.843 10 Q CB -0.290 28.424 28.738 -0.040 0.000 0.904 10 Q HN 0.277 nan 8.270 nan 0.000 0.420 11 L N -0.062 121.090 121.223 -0.118 0.000 1.990 11 L HA -0.245 4.094 4.340 -0.002 0.000 0.213 11 L C 2.322 179.298 176.870 0.176 0.000 1.072 11 L CA 1.284 56.115 54.840 -0.015 0.000 0.755 11 L CB -0.326 41.630 42.059 -0.170 0.000 0.889 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 F N -0.249 119.718 119.950 0.028 0.000 2.120 12 F HA -0.280 4.246 4.527 -0.002 0.000 0.300 12 F C 2.571 178.409 175.800 0.063 0.000 1.095 12 F CA 0.949 58.965 58.000 0.027 0.000 1.249 12 F CB -1.623 37.368 39.000 -0.014 0.000 0.995 12 F HN 0.145 nan 8.300 nan 0.000 0.480 13 A N 0.497 123.451 122.820 0.224 0.000 1.865 13 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 13 A C 2.404 180.049 177.584 0.102 0.000 1.191 13 A CA 1.699 53.811 52.037 0.125 0.000 0.623 13 A CB -0.752 18.288 19.000 0.066 0.000 0.826 13 A HN 0.309 nan 8.150 nan 0.000 0.444 14 R N -1.993 118.569 120.500 0.102 0.000 2.159 14 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 14 R C 0.832 177.099 176.300 -0.055 0.000 1.131 14 R CA 1.512 57.621 56.100 0.015 0.000 0.982 14 R CB -0.400 29.903 30.300 0.006 0.000 0.868 14 R HN 0.674 nan 8.270 nan 0.000 0.453 15 Y N -0.168 120.151 120.300 0.032 0.000 2.532 15 Y HA 0.212 4.760 4.550 -0.002 0.000 0.283 15 Y C 1.466 177.363 175.900 -0.005 0.000 1.181 15 Y CA 0.271 58.378 58.100 0.012 0.000 1.256 15 Y CB 0.480 38.953 38.460 0.021 0.000 1.112 15 Y HN 0.265 nan 8.280 nan 0.000 0.521 16 G N 0.401 109.258 108.800 0.095 0.000 2.166 16 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 16 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 16 G C 0.255 175.177 174.900 0.036 0.000 0.986 16 G CA 0.288 45.416 45.100 0.047 0.000 0.683 16 G HN 0.307 nan 8.290 nan 0.000 0.527 17 L N 1.210 122.466 121.223 0.055 0.000 2.453 17 L HA 0.423 4.762 4.340 -0.002 0.000 0.261 17 L C -1.367 175.502 176.870 -0.002 0.000 1.179 17 L CA -1.701 53.120 54.840 -0.030 0.000 0.813 17 L CB 0.419 42.399 42.059 -0.133 0.000 1.110 17 L HN 0.030 nan 8.230 nan 0.000 0.466 18 P HA 0.462 nan 4.420 nan 0.000 0.294 18 P C -1.374 175.937 177.300 0.018 0.000 1.294 18 P CA -0.316 62.779 63.100 -0.008 0.000 0.827 18 P CB 2.090 33.775 31.700 -0.024 0.000 0.992 19 A N 4.256 127.107 122.820 0.053 0.000 2.587 19 A HA 0.767 5.086 4.320 -0.002 0.000 0.293 19 A C -2.870 174.741 177.584 0.044 0.000 1.087 19 A CA -1.746 50.336 52.037 0.075 0.000 0.692 19 A CB 0.358 19.449 19.000 0.152 0.000 1.291 19 A HN 0.300 nan 8.150 nan 0.000 0.407 20 P HA 0.253 nan 4.420 nan 0.000 0.268 20 P C -0.520 176.781 177.300 0.002 0.000 1.208 20 P CA -0.152 62.965 63.100 0.029 0.000 0.777 20 P CB 0.388 32.110 31.700 0.038 0.000 0.875 21 V N 2.177 122.090 119.914 -0.001 0.000 2.508 21 V HA 0.582 4.701 4.120 -0.002 0.000 0.281 21 V C 0.973 177.007 176.094 -0.099 0.000 1.041 21 V CA 0.865 63.131 62.300 -0.057 0.000 1.016 21 V CB 0.256 32.086 31.823 0.011 0.000 0.984 21 V HN 0.896 nan 8.190 nan 0.000 0.478 22 G N 3.889 112.496 108.800 -0.321 0.000 2.559 22 G HA2 0.651 4.610 3.960 -0.002 0.000 0.291 22 G HA3 0.651 4.610 3.960 -0.002 0.000 0.291 22 G C -2.241 172.226 174.900 -0.722 0.000 1.424 22 G CA -0.530 44.379 45.100 -0.318 0.000 0.786 22 G HN 0.383 nan 8.290 nan 0.000 0.485 23 Y N -0.497 119.799 120.300 -0.005 0.000 2.433 23 Y HA 0.656 5.205 4.550 -0.002 0.000 0.337 23 Y C 0.447 176.290 175.900 -0.096 0.000 1.026 23 Y CA -0.686 57.389 58.100 -0.040 0.000 1.037 23 Y CB 2.386 40.815 38.460 -0.052 0.000 1.245 23 Y HN 0.839 nan 8.280 nan 0.000 0.443 24 A N 1.947 124.722 122.820 -0.076 0.000 2.366 24 A HA 0.644 4.963 4.320 -0.002 0.000 0.272 24 A C -0.723 176.747 177.584 -0.190 0.000 1.135 24 A CA -0.244 51.603 52.037 -0.316 0.000 0.804 24 A CB -0.107 18.348 19.000 -0.910 0.000 1.064 24 A HN 0.832 nan 8.150 nan 0.000 0.499 25 C N 1.384 120.588 119.300 -0.160 0.000 2.498 25 C HA 0.642 5.101 4.460 -0.002 0.000 0.316 25 C C 1.583 176.511 174.990 -0.103 0.000 1.209 25 C CA 0.192 59.153 59.018 -0.095 0.000 1.518 25 C CB 1.423 29.137 27.740 -0.043 0.000 2.147 25 C HN 0.965 nan 8.230 nan 0.000 0.483 26 T N -2.205 112.300 114.554 -0.083 0.000 3.054 26 T HA 0.239 4.588 4.350 -0.002 0.000 0.255 26 T C 0.396 175.071 174.700 -0.041 0.000 1.035 26 T CA 0.343 62.402 62.100 -0.069 0.000 0.941 26 T CB -0.104 68.724 68.868 -0.065 0.000 1.026 26 T HN 0.861 nan 8.240 nan 0.000 0.533 27 T N -1.945 112.588 114.554 -0.035 0.000 2.864 27 T HA 0.567 4.916 4.350 -0.002 0.000 0.299 27 T C -2.715 171.974 174.700 -0.017 0.000 1.166 27 T CA -1.619 60.466 62.100 -0.024 0.000 1.007 27 T CB 1.913 70.763 68.868 -0.029 0.000 1.219 27 T HN -0.346 nan 8.240 nan 0.000 0.506 28 P HA 0.030 nan 4.420 nan 0.000 0.219 28 P C 1.576 178.862 177.300 -0.024 0.000 1.150 28 P CA 0.611 63.711 63.100 -0.000 0.000 0.814 28 P CB 0.119 31.821 31.700 0.003 0.000 0.787 29 R N 0.525 121.005 120.500 -0.034 0.000 2.075 29 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 29 R C 2.161 178.419 176.300 -0.070 0.000 1.126 29 R CA 1.626 57.696 56.100 -0.049 0.000 0.963 29 R CB -0.544 29.729 30.300 -0.044 0.000 0.858 29 R HN 0.075 nan 8.270 nan 0.000 0.435 30 E N -0.041 120.120 120.200 -0.065 0.000 2.051 30 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 30 E C 1.857 178.400 176.600 -0.095 0.000 0.991 30 E CA 1.417 57.767 56.400 -0.082 0.000 0.799 30 E CB -0.145 29.516 29.700 -0.064 0.000 0.748 30 E HN 0.499 nan 8.360 nan 0.000 0.449 31 A N 1.666 124.447 122.820 -0.064 0.000 1.865 31 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 31 A C 2.092 179.602 177.584 -0.123 0.000 1.191 31 A CA 2.089 54.090 52.037 -0.059 0.000 0.623 31 A CB -0.922 18.082 19.000 0.006 0.000 0.826 31 A HN 0.573 nan 8.150 nan 0.000 0.444 32 E N -0.062 120.067 120.200 -0.118 0.000 2.110 32 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 32 E C 1.604 178.071 176.600 -0.222 0.000 0.988 32 E CA 1.413 57.709 56.400 -0.174 0.000 0.804 32 E CB -0.450 29.181 29.700 -0.116 0.000 0.745 32 E HN 0.731 nan 8.360 nan 0.000 0.458 33 E N 0.635 120.726 120.200 -0.182 0.000 2.268 33 E HA -0.096 4.253 4.350 -0.002 0.000 0.195 33 E C 2.000 178.438 176.600 -0.271 0.000 0.995 33 E CA 0.698 56.978 56.400 -0.199 0.000 0.836 33 E CB -0.047 29.555 29.700 -0.164 0.000 0.763 33 E HN 0.467 nan 8.360 nan 0.000 0.491 34 A N 1.411 124.061 122.820 -0.283 0.000 1.933 34 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 34 A C 2.379 179.778 177.584 -0.309 0.000 1.175 34 A CA 1.500 53.352 52.037 -0.309 0.000 0.628 34 A CB -0.545 18.378 19.000 -0.127 0.000 0.814 34 A HN 0.309 nan 8.150 nan 0.000 0.444 35 A N -0.559 121.952 122.820 -0.516 0.000 1.873 35 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 35 A C 2.509 179.880 177.584 -0.355 0.000 1.193 35 A CA 2.420 53.887 52.037 -0.950 0.000 0.629 35 A CB -1.178 16.928 19.000 -1.490 0.000 0.826 35 A HN 0.593 nan 8.150 nan 0.000 0.447 36 S N -0.344 115.207 115.700 -0.248 0.000 2.353 36 S HA -0.223 4.246 4.470 -0.002 0.000 0.222 36 S C 2.066 176.650 174.600 -0.026 0.000 1.035 36 S CA 1.892 60.046 58.200 -0.077 0.000 1.025 36 S CB -0.378 62.761 63.200 -0.101 0.000 0.902 36 S HN 0.615 nan 8.310 nan 0.000 0.440 37 K N 0.420 120.755 120.400 -0.109 0.000 2.063 37 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 37 K C 2.107 178.767 176.600 0.100 0.000 1.048 37 K CA 1.633 57.871 56.287 -0.081 0.000 0.928 37 K CB -0.459 31.825 32.500 -0.360 0.000 0.713 37 K HN 0.443 nan 8.250 nan 0.000 0.442 38 I N 0.347 121.026 120.570 0.182 0.000 2.226 38 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 38 I C 1.409 177.699 176.117 0.288 0.000 1.100 38 I CA 1.234 62.728 61.300 0.322 0.000 1.374 38 I CB -0.269 37.972 38.000 0.401 0.000 1.057 38 I HN 0.439 nan 8.210 nan 0.000 0.413 39 G N -0.504 108.492 108.800 0.326 0.000 2.280 39 G HA2 0.171 4.130 3.960 -0.002 0.000 0.277 39 G HA3 0.171 4.130 3.960 -0.002 0.000 0.277 39 G C -0.808 174.323 174.900 0.385 0.000 1.288 39 G CA -0.450 44.812 45.100 0.271 0.000 1.075 39 G HN 0.433 nan 8.290 nan 0.000 0.480 40 A N 0.035 122.958 122.820 0.171 0.000 2.462 40 A HA 0.683 5.002 4.320 -0.002 0.000 0.243 40 A C 1.368 178.744 177.584 -0.346 0.000 1.076 40 A CA 1.361 53.416 52.037 0.029 0.000 0.773 40 A CB 0.019 19.002 19.000 -0.029 0.000 1.010 40 A HN 2.365 nan 8.150 nan 0.000 0.493 41 G N 1.444 109.719 108.800 -0.875 0.000 2.631 41 G HA2 0.458 4.417 3.960 -0.002 0.000 0.271 41 G HA3 0.458 4.417 3.960 -0.002 0.000 0.271 41 G C -1.893 172.533 174.900 -0.791 0.000 1.302 41 G CA -0.589 43.479 45.100 -1.721 0.000 1.002 41 G HN 0.701 nan 8.290 nan 0.000 0.519 42 P HA 0.322 nan 4.420 nan 0.000 0.282 42 P C -0.818 176.020 177.300 -0.769 0.000 1.287 42 P CA -0.385 62.259 63.100 -0.760 0.000 0.792 42 P CB 1.102 32.618 31.700 -0.306 0.000 1.163 43 W N -1.144 120.145 121.300 -0.019 0.000 2.781 43 W HA 0.404 5.063 4.660 -0.002 0.000 0.345 43 W C -1.075 175.408 176.519 -0.060 0.000 1.085 43 W CA -0.644 56.685 57.345 -0.025 0.000 1.198 43 W CB 1.979 31.430 29.460 -0.017 0.000 1.423 43 W HN -0.058 nan 8.180 nan 0.000 0.532 44 V N 3.056 123.070 119.914 0.166 0.000 2.427 44 V HA 0.389 4.508 4.120 -0.002 0.000 0.286 44 V C 0.119 176.200 176.094 -0.022 0.000 1.034 44 V CA -0.876 61.441 62.300 0.030 0.000 0.893 44 V CB 0.912 32.749 31.823 0.024 0.000 0.982 44 V HN 0.318 nan 8.190 nan 0.000 0.452 45 V N 2.329 122.118 119.914 -0.210 0.000 2.581 45 V HA 0.772 4.891 4.120 -0.002 0.000 0.303 45 V C -0.569 175.363 176.094 -0.268 0.000 1.041 45 V CA -0.897 61.214 62.300 -0.316 0.000 0.907 45 V CB 1.631 33.057 31.823 -0.661 0.000 0.994 45 V HN 0.909 nan 8.190 nan 0.000 0.442 46 K N 3.239 123.646 120.400 0.011 0.000 2.615 46 K HA 0.484 4.802 4.320 -0.002 0.000 0.249 46 K C -1.245 175.417 176.600 0.105 0.000 0.977 46 K CA -0.437 55.899 56.287 0.083 0.000 0.833 46 K CB 1.820 34.343 32.500 0.037 0.000 1.208 46 K HN 0.794 nan 8.250 nan 0.000 0.443 47 C N 2.797 122.121 119.300 0.039 0.000 2.611 47 C HA 0.024 4.483 4.460 -0.002 0.000 0.416 47 C C 0.539 175.481 174.990 -0.080 0.000 1.366 47 C CA -0.254 58.674 59.018 -0.150 0.000 1.761 47 C CB -0.461 26.981 27.740 -0.498 0.000 2.619 47 C HN 0.570 nan 8.230 nan 0.000 0.606 48 Q N 2.795 122.547 119.800 -0.081 0.000 2.430 48 Q HA 0.518 4.857 4.340 -0.002 0.000 0.245 48 Q C -0.240 175.750 176.000 -0.016 0.000 1.021 48 Q CA -0.001 55.782 55.803 -0.033 0.000 0.867 48 Q CB 1.129 29.784 28.738 -0.138 0.000 1.210 48 Q HN 0.742 nan 8.270 nan 0.000 0.487 49 V N -1.337 118.660 119.914 0.139 0.000 3.078 49 V HA 0.411 4.529 4.120 -0.002 0.000 0.311 49 V C 0.629 176.845 176.094 0.204 0.000 1.138 49 V CA -0.847 61.532 62.300 0.131 0.000 1.007 49 V CB 1.801 33.620 31.823 -0.007 0.000 1.045 49 V HN 0.755 nan 8.190 nan 0.000 0.432 50 H N 1.076 120.165 119.070 0.032 0.000 2.470 50 H HA 0.394 4.949 4.556 -0.002 0.000 0.289 50 H C 1.477 176.765 175.328 -0.067 0.000 1.033 50 H CA 0.630 56.635 56.048 -0.071 0.000 1.331 50 H CB 0.427 30.105 29.762 -0.140 0.000 1.414 50 H HN 0.925 nan 8.280 nan 0.000 0.545 51 A N 1.082 123.929 122.820 0.045 0.000 2.346 51 A HA 0.427 4.745 4.320 -0.002 0.000 0.252 51 A C 0.988 178.520 177.584 -0.088 0.000 1.089 51 A CA 0.246 52.254 52.037 -0.050 0.000 0.797 51 A CB 0.078 19.023 19.000 -0.093 0.000 1.047 51 A HN 0.369 nan 8.150 nan 0.000 0.494 52 G N -1.834 106.860 108.800 -0.177 0.000 2.613 52 G HA2 0.552 4.511 3.960 -0.002 0.000 0.303 52 G HA3 0.552 4.511 3.960 -0.002 0.000 0.303 52 G C 0.878 175.584 174.900 -0.323 0.000 1.312 52 G CA -0.109 44.884 45.100 -0.179 0.000 1.036 52 G HN 2.230 nan 8.290 nan 0.000 0.513 53 G N -1.033 107.665 108.800 -0.169 0.000 2.249 53 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.273 53 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.273 53 G C 1.181 176.068 174.900 -0.020 0.000 1.036 53 G CA 0.845 45.924 45.100 -0.036 0.000 0.824 53 G HN 0.724 nan 8.290 nan 0.000 0.504 54 R N -0.297 120.180 120.500 -0.038 0.000 2.092 54 R HA 0.041 4.380 4.340 -0.002 0.000 0.231 54 R C 2.994 179.297 176.300 0.006 0.000 1.119 54 R CA 1.386 57.455 56.100 -0.051 0.000 0.970 54 R CB -0.361 29.896 30.300 -0.071 0.000 0.864 54 R HN 0.434 nan 8.270 nan 0.000 0.440 55 G N 1.595 110.422 108.800 0.046 0.000 2.459 55 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.217 55 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.217 55 G C 1.194 176.157 174.900 0.104 0.000 1.183 55 G CA 0.643 45.789 45.100 0.077 0.000 0.776 55 G HN 0.227 nan 8.290 nan 0.000 0.552 56 K N 0.605 121.078 120.400 0.122 0.000 2.152 56 K HA 0.020 4.339 4.320 -0.002 0.000 0.206 56 K C 2.626 179.309 176.600 0.138 0.000 1.048 56 K CA 0.923 57.291 56.287 0.135 0.000 0.933 56 K CB -0.153 32.450 32.500 0.172 0.000 0.721 56 K HN 0.294 nan 8.250 nan 0.000 0.447 57 A N 0.456 123.353 122.820 0.129 0.000 2.235 57 A HA 0.152 4.471 4.320 -0.002 0.000 0.208 57 A C 1.246 178.946 177.584 0.194 0.000 1.172 57 A CA 0.770 52.889 52.037 0.138 0.000 0.786 57 A CB -0.354 18.697 19.000 0.085 0.000 0.804 57 A HN 0.402 nan 8.150 nan 0.000 0.479 58 G N -1.803 107.107 108.800 0.184 0.000 2.198 58 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.257 58 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.257 58 G C 0.798 175.910 174.900 0.353 0.000 1.042 58 G CA 0.368 45.633 45.100 0.276 0.000 0.791 58 G HN 1.352 nan 8.290 nan 0.000 0.502 59 G N -1.375 107.470 108.800 0.074 0.000 3.393 59 G HA2 0.505 4.464 3.960 -0.002 0.000 0.255 59 G HA3 0.505 4.464 3.960 -0.002 0.000 0.255 59 G C -0.015 174.940 174.900 0.092 0.000 1.097 59 G CA 0.559 45.508 45.100 -0.252 0.000 0.780 59 G HN 1.078 nan 8.290 nan 0.000 0.540 60 V N 0.379 120.395 119.914 0.169 0.000 2.610 60 V HA 0.471 4.590 4.120 -0.002 0.000 0.298 60 V C -0.688 175.430 176.094 0.040 0.000 1.067 60 V CA -0.874 61.471 62.300 0.075 0.000 0.894 60 V CB 1.830 33.676 31.823 0.038 0.000 1.015 60 V HN 0.189 nan 8.190 nan 0.000 0.432 61 K N 2.810 123.132 120.400 -0.131 0.000 2.482 61 K HA 0.812 5.131 4.320 -0.002 0.000 0.257 61 K C -1.504 175.016 176.600 -0.134 0.000 0.969 61 K CA -0.889 55.338 56.287 -0.100 0.000 0.842 61 K CB 3.111 35.584 32.500 -0.045 0.000 1.359 61 K HN 0.346 nan 8.250 nan 0.000 0.441 62 V N 2.759 122.645 119.914 -0.047 0.000 2.347 62 V HA 0.299 4.418 4.120 -0.002 0.000 0.280 62 V C -0.194 175.903 176.094 0.006 0.000 1.021 62 V CA -0.761 61.526 62.300 -0.022 0.000 0.847 62 V CB 1.036 32.851 31.823 -0.014 0.000 0.990 62 V HN 0.570 nan 8.190 nan 0.000 0.444 63 V N 2.625 122.571 119.914 0.053 0.000 2.975 63 V HA 0.643 4.762 4.120 -0.002 0.000 0.318 63 V C 0.456 176.634 176.094 0.141 0.000 1.077 63 V CA -0.362 62.005 62.300 0.112 0.000 1.000 63 V CB 1.877 33.784 31.823 0.141 0.000 1.066 63 V HN 0.849 nan 8.190 nan 0.000 0.452 64 N N 0.407 119.183 118.700 0.127 0.000 2.184 64 N HA 0.240 4.979 4.740 -0.002 0.000 0.206 64 N C 0.256 175.908 175.510 0.236 0.000 1.151 64 N CA 0.280 53.355 53.050 0.041 0.000 0.878 64 N CB 0.683 39.170 38.487 0.001 0.000 1.014 64 N HN 0.911 nan 8.380 nan 0.000 0.512 65 S N -0.593 115.331 115.700 0.373 0.000 2.549 65 S HA 0.352 4.820 4.470 -0.002 0.000 0.280 65 S C 0.300 175.046 174.600 0.244 0.000 1.109 65 S CA -0.863 57.552 58.200 0.359 0.000 0.905 65 S CB 2.011 65.317 63.200 0.176 0.000 1.081 65 S HN 0.085 nan 8.310 nan 0.000 0.477 66 K N 1.402 121.859 120.400 0.095 0.000 2.103 66 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 66 K C 1.384 177.972 176.600 -0.021 0.000 1.048 66 K CA 1.946 58.173 56.287 -0.100 0.000 0.930 66 K CB -0.217 32.211 32.500 -0.120 0.000 0.716 66 K HN 0.630 nan 8.250 nan 0.000 0.444 67 E N 1.032 121.250 120.200 0.030 0.000 2.118 67 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 67 E C 1.499 178.132 176.600 0.056 0.000 0.992 67 E CA 1.327 57.748 56.400 0.035 0.000 0.804 67 E CB -0.132 29.593 29.700 0.042 0.000 0.741 67 E HN 0.284 nan 8.360 nan 0.000 0.458 68 D N -0.185 120.264 120.400 0.083 0.000 2.162 68 D HA -0.027 4.612 4.640 -0.002 0.000 0.203 68 D C 2.048 178.426 176.300 0.131 0.000 0.967 68 D CA 0.481 54.547 54.000 0.110 0.000 0.840 68 D CB -0.050 40.823 40.800 0.122 0.000 0.972 68 D HN 0.204 nan 8.370 nan 0.000 0.482 69 I N 1.126 121.746 120.570 0.084 0.000 2.099 69 I HA -0.302 3.867 4.170 -0.002 0.000 0.239 69 I C 2.725 178.917 176.117 0.125 0.000 1.066 69 I CA 1.134 62.473 61.300 0.066 0.000 1.324 69 I CB -0.218 37.737 38.000 -0.076 0.000 1.037 69 I HN -0.073 nan 8.210 nan 0.000 0.401 70 R N 1.331 121.866 120.500 0.059 0.000 2.091 70 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 70 R C 2.310 178.662 176.300 0.087 0.000 1.136 70 R CA 1.760 57.893 56.100 0.054 0.000 0.959 70 R CB -0.360 29.948 30.300 0.014 0.000 0.856 70 R HN 0.365 nan 8.270 nan 0.000 0.437 71 A N 0.772 123.652 122.820 0.100 0.000 1.849 71 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 71 A C 2.091 179.754 177.584 0.133 0.000 1.202 71 A CA 1.625 53.717 52.037 0.091 0.000 0.629 71 A CB -1.185 17.873 19.000 0.098 0.000 0.834 71 A HN 0.555 nan 8.150 nan 0.000 0.447 72 F N 0.933 120.926 119.950 0.070 0.000 2.087 72 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 72 F C 2.531 178.456 175.800 0.209 0.000 1.100 72 F CA 1.793 59.893 58.000 0.166 0.000 1.226 72 F CB -0.404 38.717 39.000 0.201 0.000 0.983 72 F HN 0.261 nan 8.300 nan 0.000 0.479 73 A N -0.176 122.822 122.820 0.296 0.000 1.898 73 A HA -0.183 4.135 4.320 -0.002 0.000 0.216 73 A C 2.093 179.705 177.584 0.048 0.000 1.181 73 A CA 1.786 53.922 52.037 0.166 0.000 0.620 73 A CB -0.796 18.288 19.000 0.141 0.000 0.819 73 A HN 0.588 nan 8.150 nan 0.000 0.442 74 E N -0.418 119.793 120.200 0.018 0.000 2.107 74 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 74 E C 1.961 178.505 176.600 -0.093 0.000 0.982 74 E CA 0.946 57.329 56.400 -0.029 0.000 0.809 74 E CB -0.252 29.432 29.700 -0.027 0.000 0.756 74 E HN 0.644 nan 8.360 nan 0.000 0.459 75 N N 0.609 119.210 118.700 -0.165 0.000 2.007 75 N HA -0.203 4.536 4.740 -0.002 0.000 0.197 75 N C 1.359 176.608 175.510 -0.435 0.000 1.050 75 N CA 1.750 54.574 53.050 -0.376 0.000 0.856 75 N CB -0.299 37.847 38.487 -0.569 0.000 1.050 75 N HN 0.215 nan 8.380 nan 0.000 0.423 76 W N 0.468 121.590 121.300 -0.296 0.000 2.481 76 W HA 0.279 4.938 4.660 -0.002 0.000 0.293 76 W C 0.333 176.748 176.519 -0.175 0.000 1.201 76 W CA -0.659 56.518 57.345 -0.280 0.000 1.328 76 W CB -0.392 28.791 29.460 -0.462 0.000 1.112 76 W HN -0.043 nan 8.180 nan 0.000 0.546 77 L N 1.612 122.899 121.223 0.105 0.000 2.601 77 L HA 0.037 4.376 4.340 -0.002 0.000 0.277 77 L C 1.535 178.424 176.870 0.032 0.000 1.219 77 L CA 1.352 56.222 54.840 0.049 0.000 0.915 77 L CB -0.246 41.824 42.059 0.018 0.000 1.160 77 L HN 0.506 nan 8.230 nan 0.000 0.494 78 G N 2.188 111.005 108.800 0.029 0.000 2.199 78 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.254 78 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.254 78 G C 0.325 175.244 174.900 0.032 0.000 0.982 78 G CA 0.069 45.181 45.100 0.019 0.000 0.632 78 G HN 0.552 nan 8.290 nan 0.000 0.529 79 K N -0.227 120.214 120.400 0.069 0.000 2.211 79 K HA 0.698 5.017 4.320 -0.002 0.000 0.237 79 K C 0.192 176.874 176.600 0.137 0.000 1.002 79 K CA -0.952 55.387 56.287 0.087 0.000 0.885 79 K CB 1.182 33.721 32.500 0.064 0.000 1.136 79 K HN 0.155 nan 8.250 nan 0.000 0.448 80 R N 1.231 121.810 120.500 0.133 0.000 2.338 80 R HA 0.290 4.628 4.340 -0.002 0.000 0.317 80 R C -0.846 175.571 176.300 0.195 0.000 0.968 80 R CA -0.921 55.252 56.100 0.122 0.000 0.849 80 R CB 0.766 31.109 30.300 0.073 0.000 1.128 80 R HN 0.270 nan 8.270 nan 0.000 0.448 81 L N 3.743 125.041 121.223 0.125 0.000 2.305 81 L HA 0.299 4.637 4.340 -0.002 0.000 0.281 81 L C -0.841 176.058 176.870 0.049 0.000 1.085 81 L CA -0.258 54.629 54.840 0.079 0.000 0.813 81 L CB 1.642 43.568 42.059 -0.222 0.000 1.157 81 L HN 0.334 nan 8.230 nan 0.000 0.436 82 V N 4.888 124.854 119.914 0.087 0.000 2.357 82 V HA 0.591 4.710 4.120 -0.002 0.000 0.284 82 V C 0.325 176.446 176.094 0.046 0.000 1.018 82 V CA -0.143 62.192 62.300 0.059 0.000 0.841 82 V CB 1.274 33.143 31.823 0.078 0.000 0.991 82 V HN 0.977 nan 8.190 nan 0.000 0.437 83 T N 1.051 115.604 114.554 -0.002 0.000 2.905 83 T HA 0.438 4.787 4.350 -0.002 0.000 0.283 83 T C 0.664 175.360 174.700 -0.006 0.000 1.031 83 T CA -0.414 61.672 62.100 -0.023 0.000 1.002 83 T CB 1.228 70.007 68.868 -0.150 0.000 1.200 83 T HN 0.613 nan 8.240 nan 0.000 0.560 84 Y N -0.557 119.760 120.300 0.027 0.000 2.632 84 Y HA 0.327 4.876 4.550 -0.002 0.000 0.301 84 Y C 1.531 177.442 175.900 0.018 0.000 1.172 84 Y CA 0.129 58.242 58.100 0.023 0.000 1.328 84 Y CB -0.604 37.869 38.460 0.021 0.000 1.016 84 Y HN 0.595 nan 8.280 nan 0.000 0.529 85 Q N 0.856 120.454 119.800 -0.336 0.000 2.139 85 Q HA 0.202 4.541 4.340 -0.002 0.000 0.219 85 Q C -0.156 175.781 176.000 -0.106 0.000 0.805 85 Q CA 0.260 55.916 55.803 -0.244 0.000 1.024 85 Q CB 0.932 29.423 28.738 -0.412 0.000 1.163 85 Q HN 0.543 nan 8.270 nan 0.000 0.485 86 T N -2.119 112.397 114.554 -0.063 0.000 2.907 86 T HA 0.385 4.734 4.350 -0.002 0.000 0.290 86 T C -0.329 174.375 174.700 0.006 0.000 1.066 86 T CA -1.042 61.043 62.100 -0.024 0.000 1.012 86 T CB 1.765 70.620 68.868 -0.021 0.000 1.184 86 T HN 0.035 nan 8.240 nan 0.000 0.522 87 D N 0.178 120.586 120.400 0.014 0.000 2.371 87 D HA 0.375 5.014 4.640 -0.002 0.000 0.242 87 D C 1.490 177.809 176.300 0.031 0.000 1.218 87 D CA -0.362 53.653 54.000 0.024 0.000 0.945 87 D CB 0.322 41.136 40.800 0.024 0.000 1.137 87 D HN 0.704 nan 8.370 nan 0.000 0.464 88 A N 0.740 123.582 122.820 0.036 0.000 2.186 88 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 88 A C 1.819 179.427 177.584 0.040 0.000 1.159 88 A CA 1.489 53.551 52.037 0.040 0.000 0.680 88 A CB -1.054 17.970 19.000 0.039 0.000 0.787 88 A HN 0.644 nan 8.150 nan 0.000 0.467 89 N N -0.873 117.849 118.700 0.036 0.000 2.446 89 N HA 0.246 4.985 4.740 -0.002 0.000 0.179 89 N C 0.989 176.521 175.510 0.038 0.000 1.054 89 N CA 1.187 54.259 53.050 0.036 0.000 0.905 89 N CB -0.056 38.452 38.487 0.035 0.000 0.973 89 N HN 0.663 nan 8.380 nan 0.000 0.448 90 G N 0.039 108.860 108.800 0.034 0.000 2.806 90 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.236 90 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.236 90 G C -0.745 174.167 174.900 0.020 0.000 1.387 90 G CA -0.413 44.704 45.100 0.029 0.000 0.884 90 G HN 0.391 nan 8.290 nan 0.000 0.560 91 Q N 0.812 120.618 119.800 0.009 0.000 2.337 91 Q HA 0.532 4.870 4.340 -0.002 0.000 0.266 91 Q C -2.097 173.905 176.000 0.003 0.000 1.023 91 Q CA -1.827 53.974 55.803 -0.002 0.000 0.829 91 Q CB 2.762 31.485 28.738 -0.024 0.000 1.306 91 Q HN 0.571 nan 8.270 nan 0.000 0.449 92 P HA -0.043 nan 4.420 nan 0.000 0.268 92 P C -0.805 176.490 177.300 -0.008 0.000 1.204 92 P CA 0.095 63.202 63.100 0.012 0.000 0.768 92 P CB 0.713 32.418 31.700 0.010 0.000 0.842 93 V N 4.647 124.560 119.914 -0.000 0.000 2.318 93 V HA 0.190 4.309 4.120 -0.002 0.000 0.271 93 V C 1.002 177.076 176.094 -0.034 0.000 1.030 93 V CA 0.025 62.301 62.300 -0.040 0.000 0.844 93 V CB 0.171 31.972 31.823 -0.038 0.000 1.015 93 V HN 0.509 nan 8.190 nan 0.000 0.460 94 N N 2.892 121.548 118.700 -0.073 0.000 2.197 94 N HA 0.188 4.927 4.740 -0.002 0.000 0.201 94 N C -0.234 175.213 175.510 -0.105 0.000 1.148 94 N CA -0.151 52.859 53.050 -0.067 0.000 0.883 94 N CB 0.678 39.136 38.487 -0.049 0.000 1.012 94 N HN 0.635 nan 8.380 nan 0.000 0.507 95 Q N 0.310 120.014 119.800 -0.159 0.000 2.331 95 Q HA 0.474 4.813 4.340 -0.002 0.000 0.272 95 Q C -1.382 174.529 176.000 -0.148 0.000 1.062 95 Q CA -0.343 55.334 55.803 -0.210 0.000 0.806 95 Q CB 2.553 31.048 28.738 -0.405 0.000 1.312 95 Q HN -0.005 nan 8.270 nan 0.000 0.431 96 I N 2.311 122.827 120.570 -0.089 0.000 2.433 96 I HA 0.359 4.528 4.170 -0.002 0.000 0.292 96 I C -0.928 175.180 176.117 -0.017 0.000 1.001 96 I CA -0.881 60.430 61.300 0.019 0.000 1.119 96 I CB 1.483 39.567 38.000 0.139 0.000 1.289 96 I HN 0.573 nan 8.210 nan 0.000 0.438 97 L N 8.197 129.428 121.223 0.012 0.000 2.292 97 L HA 0.507 4.846 4.340 -0.002 0.000 0.284 97 L C -0.639 176.252 176.870 0.035 0.000 1.065 97 L CA -0.130 54.714 54.840 0.008 0.000 0.806 97 L CB 1.384 43.466 42.059 0.039 0.000 1.175 97 L HN 0.294 nan 8.230 nan 0.000 0.431 98 V N 5.703 125.647 119.914 0.049 0.000 2.378 98 V HA 0.562 4.681 4.120 -0.002 0.000 0.288 98 V C -0.336 175.823 176.094 0.108 0.000 1.016 98 V CA -0.533 61.806 62.300 0.064 0.000 0.840 98 V CB 1.113 32.954 31.823 0.030 0.000 0.994 98 V HN 0.900 nan 8.190 nan 0.000 0.431 99 E N 3.794 124.068 120.200 0.124 0.000 2.416 99 E HA 0.859 5.207 4.350 -0.002 0.000 0.273 99 E C -0.480 176.247 176.600 0.211 0.000 0.935 99 E CA -1.137 55.342 56.400 0.130 0.000 0.784 99 E CB 2.134 31.869 29.700 0.058 0.000 1.301 99 E HN 0.651 nan 8.360 nan 0.000 0.454 100 A N 1.056 123.990 122.820 0.191 0.000 2.483 100 A HA 0.469 4.788 4.320 -0.002 0.000 0.238 100 A C 0.423 178.049 177.584 0.071 0.000 1.070 100 A CA 0.299 52.435 52.037 0.165 0.000 0.770 100 A CB -0.026 19.039 19.000 0.109 0.000 1.008 100 A HN 0.735 nan 8.150 nan 0.000 0.497 101 A N 1.758 124.577 122.820 -0.003 0.000 2.366 101 A HA 0.590 4.908 4.320 -0.002 0.000 0.249 101 A C 0.564 178.137 177.584 -0.019 0.000 1.084 101 A CA 0.201 52.223 52.037 -0.025 0.000 0.794 101 A CB 0.045 18.993 19.000 -0.087 0.000 1.034 101 A HN 0.899 nan 8.150 nan 0.000 0.491 102 T N 1.163 115.711 114.554 -0.009 0.000 2.887 102 T HA 0.421 4.770 4.350 -0.002 0.000 0.288 102 T C -1.185 173.511 174.700 -0.008 0.000 1.021 102 T CA -0.489 61.609 62.100 -0.003 0.000 1.000 102 T CB 1.169 70.043 68.868 0.011 0.000 1.034 102 T HN 0.562 nan 8.240 nan 0.000 0.467 103 D N 2.866 123.262 120.400 -0.008 0.000 2.479 103 D HA 0.260 4.899 4.640 -0.002 0.000 0.218 103 D C 0.082 176.383 176.300 0.002 0.000 1.131 103 D CA -0.136 53.860 54.000 -0.007 0.000 0.916 103 D CB 0.557 41.351 40.800 -0.010 0.000 1.022 103 D HN 0.439 nan 8.370 nan 0.000 0.515 104 I N 1.951 122.525 120.570 0.006 0.000 2.436 104 I HA 0.051 4.220 4.170 -0.002 0.000 0.289 104 I C 1.442 177.568 176.117 0.014 0.000 1.083 104 I CA -0.180 61.129 61.300 0.014 0.000 1.372 104 I CB 1.262 39.273 38.000 0.019 0.000 1.408 104 I HN 0.307 nan 8.210 nan 0.000 0.516 105 A N 6.804 129.634 122.820 0.016 0.000 1.871 105 A HA 0.116 4.435 4.320 -0.002 0.000 0.211 105 A C 0.989 178.586 177.584 0.021 0.000 1.207 105 A CA 0.879 52.926 52.037 0.016 0.000 0.620 105 A CB 0.249 19.258 19.000 0.016 0.000 0.860 105 A HN 0.679 nan 8.150 nan 0.000 0.450 106 K N -0.159 120.257 120.400 0.027 0.000 2.508 106 K HA 0.455 4.774 4.320 -0.002 0.000 0.260 106 K C -1.745 174.880 176.600 0.042 0.000 0.949 106 K CA -0.469 55.837 56.287 0.033 0.000 0.834 106 K CB 1.673 34.192 32.500 0.032 0.000 1.365 106 K HN 0.292 nan 8.250 nan 0.000 0.437 107 E N 3.088 123.317 120.200 0.049 0.000 2.158 107 E HA 0.368 4.717 4.350 -0.002 0.000 0.271 107 E C -0.820 175.830 176.600 0.084 0.000 0.911 107 E CA -0.572 55.866 56.400 0.064 0.000 0.767 107 E CB 1.597 31.334 29.700 0.063 0.000 1.120 107 E HN 0.333 nan 8.360 nan 0.000 0.405 108 L N 2.069 123.353 121.223 0.103 0.000 2.271 108 L HA 0.599 4.938 4.340 -0.002 0.000 0.265 108 L C -1.010 175.973 176.870 0.189 0.000 1.013 108 L CA -1.274 53.651 54.840 0.142 0.000 0.820 108 L CB 1.159 43.306 42.059 0.147 0.000 1.352 108 L HN 0.529 nan 8.230 nan 0.000 0.443 109 Y N 1.083 121.438 120.300 0.093 0.000 2.442 109 Y HA 0.698 5.246 4.550 -0.002 0.000 0.344 109 Y C -1.588 174.390 175.900 0.131 0.000 0.976 109 Y CA -0.947 57.204 58.100 0.086 0.000 1.040 109 Y CB 1.835 40.330 38.460 0.058 0.000 1.228 109 Y HN 0.359 nan 8.280 nan 0.000 0.451 110 L N 5.490 126.298 121.223 -0.690 0.000 2.470 110 L HA 0.943 5.282 4.340 -0.002 0.000 0.268 110 L C -0.921 175.556 176.870 -0.654 0.000 0.964 110 L CA -0.055 54.567 54.840 -0.363 0.000 0.839 110 L CB 1.916 43.900 42.059 -0.125 0.000 1.276 110 L HN 0.824 nan 8.230 nan 0.000 0.403 111 G N 2.606 111.202 108.800 -0.340 0.000 2.645 111 G HA2 0.943 4.901 3.960 -0.002 0.000 0.292 111 G HA3 0.943 4.901 3.960 -0.002 0.000 0.292 111 G C -2.101 172.612 174.900 -0.311 0.000 1.415 111 G CA -0.142 44.800 45.100 -0.264 0.000 0.785 111 G HN 1.070 nan 8.290 nan 0.000 0.483 112 A N -1.200 121.373 122.820 -0.412 0.000 2.594 112 A HA 0.990 5.309 4.320 -0.002 0.000 0.295 112 A C -0.652 176.775 177.584 -0.262 0.000 1.071 112 A CA -0.053 51.542 52.037 -0.738 0.000 0.685 112 A CB 1.595 19.514 19.000 -1.802 0.000 1.285 112 A HN 2.345 nan 8.150 nan 0.000 0.405 113 V N -1.945 117.816 119.914 -0.255 0.000 3.258 113 V HA 0.809 4.927 4.120 -0.002 0.000 0.299 113 V C -0.932 175.137 176.094 -0.041 0.000 1.376 113 V CA -0.902 61.402 62.300 0.006 0.000 1.063 113 V CB 1.305 33.137 31.823 0.015 0.000 1.103 113 V HN 1.014 nan 8.190 nan 0.000 0.451 114 V N 2.287 122.262 119.914 0.100 0.000 2.368 114 V HA 0.319 4.438 4.120 -0.002 0.000 0.266 114 V C 0.070 176.176 176.094 0.020 0.000 1.045 114 V CA 0.146 62.482 62.300 0.060 0.000 0.899 114 V CB 0.750 32.642 31.823 0.115 0.000 1.006 114 V HN 0.988 nan 8.190 nan 0.000 0.470 115 D N 5.352 125.750 120.400 -0.004 0.000 2.336 115 D HA 0.137 4.776 4.640 -0.002 0.000 0.249 115 D C 1.236 177.541 176.300 0.008 0.000 1.213 115 D CA -0.332 53.668 54.000 -0.001 0.000 0.870 115 D CB 0.849 41.646 40.800 -0.005 0.000 1.076 115 D HN 0.409 nan 8.370 nan 0.000 0.483 116 R N 2.208 122.713 120.500 0.008 0.000 2.096 116 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 116 R C 1.972 178.277 176.300 0.008 0.000 1.127 116 R CA 0.644 56.749 56.100 0.009 0.000 0.968 116 R CB -0.314 29.989 30.300 0.005 0.000 0.861 116 R HN 0.365 nan 8.270 nan 0.000 0.440 117 S N 0.810 116.514 115.700 0.007 0.000 2.345 117 S HA -0.109 4.360 4.470 -0.002 0.000 0.220 117 S C 1.967 176.573 174.600 0.011 0.000 1.031 117 S CA 1.797 60.002 58.200 0.007 0.000 0.996 117 S CB -0.040 63.164 63.200 0.005 0.000 0.882 117 S HN 0.471 nan 8.310 nan 0.000 0.445 118 S N 0.572 116.280 115.700 0.012 0.000 2.527 118 S HA 0.235 4.704 4.470 -0.002 0.000 0.222 118 S C 0.573 175.183 174.600 0.018 0.000 0.985 118 S CA 0.042 58.251 58.200 0.016 0.000 0.921 118 S CB -0.363 62.848 63.200 0.019 0.000 0.772 118 S HN 0.614 nan 8.310 nan 0.000 0.529 119 R N 0.668 121.178 120.500 0.016 0.000 3.423 119 R HA -0.088 4.251 4.340 -0.002 0.000 0.271 119 R C -0.847 175.466 176.300 0.022 0.000 1.093 119 R CA 0.424 56.536 56.100 0.020 0.000 0.730 119 R CB -1.471 28.841 30.300 0.020 0.000 1.190 119 R HN 0.326 nan 8.270 nan 0.000 0.437 120 R N -0.427 120.083 120.500 0.016 0.000 2.774 120 R HA 0.452 4.790 4.340 -0.002 0.000 0.272 120 R C -0.358 175.932 176.300 -0.017 0.000 1.000 120 R CA -1.072 55.034 56.100 0.011 0.000 0.906 120 R CB 1.541 31.852 30.300 0.019 0.000 1.227 120 R HN -0.037 nan 8.270 nan 0.000 0.468 121 V N 1.971 121.855 119.914 -0.049 0.000 2.488 121 V HA 0.245 4.364 4.120 -0.002 0.000 0.277 121 V C 0.043 176.065 176.094 -0.120 0.000 1.046 121 V CA -0.336 61.851 62.300 -0.188 0.000 0.986 121 V CB 1.370 32.988 31.823 -0.342 0.000 0.989 121 V HN 0.339 nan 8.190 nan 0.000 0.475 122 V N 6.061 125.874 119.914 -0.168 0.000 2.487 122 V HA 0.476 4.595 4.120 -0.002 0.000 0.298 122 V C -0.463 175.561 176.094 -0.117 0.000 1.028 122 V CA -0.586 61.687 62.300 -0.046 0.000 0.860 122 V CB 1.564 33.376 31.823 -0.018 0.000 0.991 122 V HN 0.618 nan 8.190 nan 0.000 0.427 123 F N 5.449 125.400 119.950 0.002 0.000 2.377 123 F HA 0.759 5.285 4.527 -0.002 0.000 0.328 123 F C 0.417 176.272 175.800 0.093 0.000 1.094 123 F CA -0.523 57.516 58.000 0.066 0.000 1.093 123 F CB 1.666 40.803 39.000 0.228 0.000 1.214 123 F HN 0.425 nan 8.300 nan 0.000 0.518 124 M N 2.351 122.093 119.600 0.238 0.000 2.371 124 M HA 0.864 5.343 4.480 -0.002 0.000 0.287 124 M C -1.839 174.663 176.300 0.337 0.000 1.149 124 M CA -0.822 54.624 55.300 0.244 0.000 0.929 124 M CB 1.975 34.679 32.600 0.173 0.000 1.683 124 M HN 0.536 nan 8.290 nan 0.000 0.470 125 A N 1.767 124.780 122.820 0.322 0.000 2.454 125 A HA 0.947 5.266 4.320 -0.002 0.000 0.302 125 A C -1.035 176.723 177.584 0.291 0.000 1.079 125 A CA -0.706 51.544 52.037 0.355 0.000 0.731 125 A CB 2.164 21.370 19.000 0.343 0.000 1.299 125 A HN 0.938 nan 8.150 nan 0.000 0.413 126 S N -0.817 115.059 115.700 0.293 0.000 2.537 126 S HA 0.523 4.992 4.470 -0.002 0.000 0.270 126 S C 0.741 175.439 174.600 0.162 0.000 1.142 126 S CA 0.308 58.615 58.200 0.177 0.000 0.870 126 S CB 1.286 64.531 63.200 0.076 0.000 1.112 126 S HN 1.416 nan 8.310 nan 0.000 0.466 127 T N 0.275 114.893 114.554 0.107 0.000 3.118 127 T HA 0.157 4.506 4.350 -0.002 0.000 0.260 127 T C 0.291 175.033 174.700 0.070 0.000 1.139 127 T CA 0.443 62.592 62.100 0.081 0.000 1.085 127 T CB -0.194 68.710 68.868 0.060 0.000 0.934 127 T HN 0.502 nan 8.240 nan 0.000 0.518 128 E N 2.407 122.641 120.200 0.057 0.000 2.452 128 E HA 0.338 4.687 4.350 -0.002 0.000 0.293 128 E C 0.891 177.528 176.600 0.062 0.000 1.535 128 E CA -0.299 56.119 56.400 0.030 0.000 1.816 128 E CB -0.259 29.423 29.700 -0.029 0.000 1.494 128 E HN 0.627 nan 8.360 nan 0.000 0.464 129 G N -0.672 108.193 108.800 0.108 0.000 2.651 129 G HA2 0.340 4.299 3.960 -0.002 0.000 0.260 129 G HA3 0.340 4.299 3.960 -0.002 0.000 0.260 129 G C 0.992 175.953 174.900 0.103 0.000 1.216 129 G CA -0.013 45.176 45.100 0.149 0.000 0.913 129 G HN 0.370 nan 8.290 nan 0.000 0.535 130 G N -2.422 106.450 108.800 0.120 0.000 2.166 130 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.260 130 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.260 130 G C 0.141 175.083 174.900 0.070 0.000 0.986 130 G CA 0.618 45.773 45.100 0.091 0.000 0.683 130 G HN 1.253 nan 8.290 nan 0.000 0.527 131 V N -0.081 119.866 119.914 0.055 0.000 2.604 131 V HA 0.572 4.690 4.120 -0.002 0.000 0.305 131 V C 0.251 176.349 176.094 0.005 0.000 1.043 131 V CA -1.095 61.216 62.300 0.019 0.000 0.888 131 V CB 1.956 33.773 31.823 -0.011 0.000 0.995 131 V HN 0.310 nan 8.190 nan 0.000 0.429 132 E N 2.349 122.558 120.200 0.015 0.000 2.351 132 E HA 0.093 4.442 4.350 -0.002 0.000 0.266 132 E C 0.675 177.228 176.600 -0.078 0.000 1.031 132 E CA 0.101 56.509 56.400 0.013 0.000 0.911 132 E CB 0.806 30.552 29.700 0.077 0.000 0.986 132 E HN 0.508 nan 8.360 nan 0.000 0.446 133 I N 4.277 124.743 120.570 -0.172 0.000 2.423 133 I HA -0.225 3.943 4.170 -0.002 0.000 0.254 133 I C 1.842 177.833 176.117 -0.208 0.000 1.151 133 I CA 1.359 62.463 61.300 -0.327 0.000 1.421 133 I CB -0.165 37.385 38.000 -0.751 0.000 1.079 133 I HN 0.766 nan 8.210 nan 0.000 0.431 134 E N 0.011 120.140 120.200 -0.119 0.000 2.204 134 E HA -0.271 4.078 4.350 -0.002 0.000 0.195 134 E C 2.164 178.715 176.600 -0.082 0.000 0.990 134 E CA 0.923 57.274 56.400 -0.082 0.000 0.821 134 E CB -0.008 29.670 29.700 -0.037 0.000 0.750 134 E HN 0.413 nan 8.360 nan 0.000 0.477 135 K N 0.047 120.397 120.400 -0.083 0.000 2.155 135 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 135 K C 1.941 178.483 176.600 -0.097 0.000 1.052 135 K CA 0.807 57.047 56.287 -0.079 0.000 0.948 135 K CB 0.297 32.754 32.500 -0.072 0.000 0.728 135 K HN 0.053 nan 8.250 nan 0.000 0.448 136 V N 0.932 120.768 119.914 -0.130 0.000 2.453 136 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 136 V C 2.363 178.364 176.094 -0.155 0.000 1.048 136 V CA 1.673 63.881 62.300 -0.153 0.000 1.049 136 V CB -0.545 31.162 31.823 -0.192 0.000 0.672 136 V HN 0.313 nan 8.190 nan 0.000 0.457 137 A N -0.239 122.495 122.820 -0.144 0.000 1.865 137 A HA -0.249 4.069 4.320 -0.002 0.000 0.217 137 A C 2.301 179.834 177.584 -0.085 0.000 1.191 137 A CA 1.981 53.948 52.037 -0.116 0.000 0.623 137 A CB -0.499 18.442 19.000 -0.098 0.000 0.826 137 A HN 0.471 nan 8.150 nan 0.000 0.444 138 E N -0.195 119.962 120.200 -0.071 0.000 2.031 138 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 138 E C 2.074 178.648 176.600 -0.043 0.000 0.994 138 E CA 1.633 58.004 56.400 -0.049 0.000 0.800 138 E CB -0.268 29.405 29.700 -0.045 0.000 0.752 138 E HN 0.780 nan 8.360 nan 0.000 0.447 139 E N -0.541 119.626 120.200 -0.056 0.000 2.076 139 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 139 E C 0.782 177.355 176.600 -0.046 0.000 0.979 139 E CA 1.296 57.669 56.400 -0.044 0.000 0.807 139 E CB 0.184 29.855 29.700 -0.049 0.000 0.761 139 E HN 0.151 nan 8.360 nan 0.000 0.454 140 T N -1.327 113.154 114.554 -0.123 0.000 3.585 140 T HA 0.198 4.547 4.350 -0.002 0.000 0.252 140 T C -2.299 172.162 174.700 -0.398 0.000 1.382 140 T CA -1.546 60.391 62.100 -0.271 0.000 1.584 140 T CB 0.899 69.557 68.868 -0.349 0.000 0.892 140 T HN -0.154 nan 8.240 nan 0.000 0.671 141 P HA -0.241 nan 4.420 nan 0.000 0.219 141 P C 1.191 178.399 177.300 -0.153 0.000 1.145 141 P CA 1.503 64.533 63.100 -0.116 0.000 0.813 141 P CB -0.224 31.472 31.700 -0.007 0.000 0.771 142 H N -1.903 117.111 119.070 -0.094 0.000 2.539 142 H HA 0.215 4.770 4.556 -0.002 0.000 0.269 142 H C 1.528 176.722 175.328 -0.224 0.000 0.980 142 H CA -0.056 55.919 56.048 -0.122 0.000 1.152 142 H CB -0.776 28.954 29.762 -0.053 0.000 1.407 142 H HN 0.195 nan 8.280 nan 0.000 0.564 143 L N 1.095 121.998 121.223 -0.534 0.000 2.611 143 L HA 0.279 4.618 4.340 -0.002 0.000 0.229 143 L C 0.209 176.840 176.870 -0.400 0.000 1.137 143 L CA 0.117 54.727 54.840 -0.383 0.000 0.901 143 L CB 0.193 42.074 42.059 -0.296 0.000 1.098 143 L HN 0.113 nan 8.230 nan 0.000 0.456 144 I N -0.176 120.136 120.570 -0.430 0.000 2.354 144 I HA 0.223 4.392 4.170 -0.002 0.000 0.286 144 I C -0.218 175.683 176.117 -0.360 0.000 1.007 144 I CA -0.508 60.620 61.300 -0.287 0.000 1.167 144 I CB 0.860 38.758 38.000 -0.170 0.000 1.320 144 I HN 0.042 nan 8.210 nan 0.000 0.458 145 H N 6.429 125.523 119.070 0.041 0.000 2.487 145 H HA 0.516 5.071 4.556 -0.002 0.000 0.333 145 H C -0.551 174.812 175.328 0.058 0.000 1.114 145 H CA -0.521 55.550 56.048 0.038 0.000 1.310 145 H CB 1.589 31.361 29.762 0.017 0.000 1.462 145 H HN 0.431 nan 8.280 nan 0.000 0.516 146 K N 1.430 121.922 120.400 0.154 0.000 2.385 146 K HA 0.584 4.903 4.320 -0.002 0.000 0.248 146 K C -0.768 175.889 176.600 0.096 0.000 0.955 146 K CA -1.084 55.274 56.287 0.119 0.000 0.816 146 K CB 3.025 35.571 32.500 0.078 0.000 1.250 146 K HN 0.384 nan 8.250 nan 0.000 0.434 147 V N -2.409 117.566 119.914 0.100 0.000 2.888 147 V HA 0.807 4.926 4.120 -0.002 0.000 0.309 147 V C -0.957 175.202 176.094 0.109 0.000 1.114 147 V CA -1.067 61.269 62.300 0.060 0.000 0.940 147 V CB 1.578 33.362 31.823 -0.065 0.000 1.021 147 V HN 0.886 nan 8.190 nan 0.000 0.426 148 A N 5.044 127.915 122.820 0.084 0.000 2.292 148 A HA 0.819 5.138 4.320 -0.002 0.000 0.319 148 A C -0.202 177.436 177.584 0.089 0.000 1.206 148 A CA -0.775 51.312 52.037 0.084 0.000 0.835 148 A CB 0.698 19.733 19.000 0.058 0.000 1.164 148 A HN 1.038 nan 8.150 nan 0.000 0.505 149 L N 2.148 123.429 121.223 0.096 0.000 2.455 149 L HA 0.085 4.424 4.340 -0.002 0.000 0.272 149 L C 0.273 177.176 176.870 0.055 0.000 1.174 149 L CA -0.276 54.608 54.840 0.074 0.000 0.869 149 L CB 0.404 42.490 42.059 0.044 0.000 1.130 149 L HN 0.680 nan 8.230 nan 0.000 0.474 150 D N 6.141 126.576 120.400 0.060 0.000 2.325 150 D HA 0.101 4.740 4.640 -0.002 0.000 0.251 150 D C -1.427 174.902 176.300 0.047 0.000 1.196 150 D CA -1.904 52.132 54.000 0.060 0.000 0.866 150 D CB 1.514 42.362 40.800 0.079 0.000 1.101 150 D HN 0.278 nan 8.370 nan 0.000 0.476 151 P HA -0.124 nan 4.420 nan 0.000 0.231 151 P C 1.229 178.551 177.300 0.037 0.000 1.158 151 P CA 0.265 63.388 63.100 0.038 0.000 0.763 151 P CB 0.415 32.138 31.700 0.037 0.000 0.805 152 L N 0.209 121.456 121.223 0.040 0.000 2.354 152 L HA 0.112 4.451 4.340 -0.002 0.000 0.212 152 L C 1.998 178.891 176.870 0.038 0.000 1.091 152 L CA 1.945 56.807 54.840 0.037 0.000 0.828 152 L CB -0.857 41.224 42.059 0.037 0.000 0.973 152 L HN -0.016 nan 8.230 nan 0.000 0.461 153 T N -3.701 110.880 114.554 0.045 0.000 2.969 153 T HA 0.560 4.909 4.350 -0.002 0.000 0.250 153 T C 0.964 175.687 174.700 0.038 0.000 1.021 153 T CA 0.288 62.417 62.100 0.048 0.000 1.003 153 T CB -0.027 68.883 68.868 0.070 0.000 1.040 153 T HN 0.696 nan 8.240 nan 0.000 0.492 154 G N 2.532 111.351 108.800 0.030 0.000 2.756 154 G HA2 0.041 4.000 3.960 -0.002 0.000 0.678 154 G HA3 0.041 4.000 3.960 -0.002 0.000 0.678 154 G C -3.025 171.872 174.900 -0.005 0.000 1.349 154 G CA -0.628 44.477 45.100 0.008 0.000 0.847 154 G HN 0.453 nan 8.290 nan 0.000 0.548 155 P HA 0.375 nan 4.420 nan 0.000 0.268 155 P C -0.355 176.937 177.300 -0.012 0.000 1.205 155 P CA 0.085 63.142 63.100 -0.072 0.000 0.771 155 P CB 0.730 32.219 31.700 -0.350 0.000 0.858 156 M N 4.178 123.786 119.600 0.014 0.000 2.436 156 M HA 0.306 4.785 4.480 -0.002 0.000 0.331 156 M C -1.724 174.548 176.300 -0.046 0.000 1.135 156 M CA -2.953 52.344 55.300 -0.004 0.000 0.987 156 M CB 1.178 33.808 32.600 0.050 0.000 1.687 156 M HN 0.090 nan 8.290 nan 0.000 0.445 157 P HA -0.180 nan 4.420 nan 0.000 0.216 157 P C 1.334 178.612 177.300 -0.036 0.000 1.150 157 P CA 1.601 64.724 63.100 0.038 0.000 0.837 157 P CB -0.309 31.432 31.700 0.069 0.000 0.786 158 Y N 0.094 120.399 120.300 0.009 0.000 2.256 158 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 158 Y C 1.936 177.783 175.900 -0.088 0.000 1.155 158 Y CA 1.102 59.195 58.100 -0.011 0.000 1.203 158 Y CB -1.816 36.651 38.460 0.011 0.000 0.980 158 Y HN 0.024 nan 8.280 nan 0.000 0.530 159 Q N 0.498 119.684 119.800 -1.024 0.000 2.167 159 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 159 Q C 2.477 177.924 176.000 -0.923 0.000 0.970 159 Q CA 1.214 56.456 55.803 -0.936 0.000 0.855 159 Q CB -0.375 27.812 28.738 -0.919 0.000 0.911 159 Q HN 0.735 nan 8.270 nan 0.000 0.438 160 G N 0.500 108.787 108.800 -0.855 0.000 2.453 160 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.215 160 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.215 160 G C 1.415 176.150 174.900 -0.274 0.000 1.147 160 G CA -0.090 44.631 45.100 -0.632 0.000 0.802 160 G HN 0.120 nan 8.290 nan 0.000 0.535 161 R N 0.129 120.472 120.500 -0.262 0.000 2.075 161 R HA 0.002 4.341 4.340 -0.002 0.000 0.232 161 R C 2.373 178.464 176.300 -0.348 0.000 1.126 161 R CA 1.204 57.072 56.100 -0.386 0.000 0.963 161 R CB -0.275 29.941 30.300 -0.140 0.000 0.858 161 R HN 0.479 nan 8.270 nan 0.000 0.435 162 E N 1.019 121.147 120.200 -0.120 0.000 2.049 162 E HA -0.237 4.112 4.350 -0.002 0.000 0.198 162 E C 1.954 178.451 176.600 -0.171 0.000 1.007 162 E CA 1.400 57.784 56.400 -0.027 0.000 0.809 162 E CB -0.073 29.615 29.700 -0.020 0.000 0.749 162 E HN 0.260 nan 8.360 nan 0.000 0.450 163 L N 0.171 121.221 121.223 -0.288 0.000 2.083 163 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 163 L C 2.678 179.163 176.870 -0.642 0.000 1.083 163 L CA 0.982 55.611 54.840 -0.352 0.000 0.752 163 L CB -0.486 41.446 42.059 -0.212 0.000 0.899 163 L HN 0.240 nan 8.230 nan 0.000 0.433 164 A N 0.040 122.365 122.820 -0.826 0.000 1.902 164 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 164 A C 1.991 179.248 177.584 -0.544 0.000 1.181 164 A CA 1.449 52.912 52.037 -0.957 0.000 0.623 164 A CB -0.703 17.819 19.000 -0.798 0.000 0.818 164 A HN 0.277 nan 8.150 nan 0.000 0.443 165 F N 0.473 120.260 119.950 -0.272 0.000 2.146 165 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 165 F C 2.240 177.904 175.800 -0.226 0.000 1.096 165 F CA 1.386 59.269 58.000 -0.195 0.000 1.275 165 F CB -0.464 38.452 39.000 -0.139 0.000 1.008 165 F HN 0.143 nan 8.300 nan 0.000 0.480 166 K N 0.130 120.448 120.400 -0.136 0.000 2.209 166 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 166 K C 1.723 178.170 176.600 -0.254 0.000 1.048 166 K CA 0.976 57.077 56.287 -0.310 0.000 0.940 166 K CB -0.420 31.685 32.500 -0.657 0.000 0.729 166 K HN 0.316 nan 8.250 nan 0.000 0.451 167 L N 0.009 121.096 121.223 -0.228 0.000 2.591 167 L HA 0.090 4.429 4.340 -0.002 0.000 0.228 167 L C 0.933 177.752 176.870 -0.086 0.000 1.133 167 L CA 0.121 54.878 54.840 -0.138 0.000 0.880 167 L CB -0.003 41.921 42.059 -0.225 0.000 1.033 167 L HN 0.338 nan 8.230 nan 0.000 0.450 168 G N 0.696 109.456 108.800 -0.066 0.000 2.198 168 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 168 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 168 G C 0.225 175.121 174.900 -0.008 0.000 1.025 168 G CA -0.049 45.044 45.100 -0.011 0.000 0.769 168 G HN 0.253 nan 8.290 nan 0.000 0.507 169 L N 0.123 121.313 121.223 -0.055 0.000 2.436 169 L HA 0.593 4.932 4.340 -0.002 0.000 0.265 169 L C 0.845 177.726 176.870 0.018 0.000 1.168 169 L CA -0.128 54.682 54.840 -0.051 0.000 0.815 169 L CB 0.706 42.678 42.059 -0.145 0.000 1.109 169 L HN 0.582 nan 8.230 nan 0.000 0.462 170 E N 0.845 121.062 120.200 0.029 0.000 2.413 170 E HA 0.647 4.996 4.350 -0.002 0.000 0.277 170 E C 0.021 176.651 176.600 0.050 0.000 0.958 170 E CA -0.515 55.927 56.400 0.070 0.000 0.779 170 E CB 1.882 31.627 29.700 0.074 0.000 1.278 170 E HN 0.666 nan 8.360 nan 0.000 0.456 171 G N 2.747 111.588 108.800 0.069 0.000 2.531 171 G HA2 -0.479 3.480 3.960 -0.002 0.000 0.274 171 G HA3 -0.479 3.480 3.960 -0.002 0.000 0.274 171 G C 0.804 175.725 174.900 0.034 0.000 1.159 171 G CA 0.819 45.949 45.100 0.049 0.000 0.969 171 G HN 0.867 nan 8.290 nan 0.000 0.554 172 K N 0.711 121.127 120.400 0.025 0.000 2.147 172 K HA 0.170 4.489 4.320 -0.002 0.000 0.205 172 K C 2.603 179.214 176.600 0.018 0.000 1.049 172 K CA 1.902 58.200 56.287 0.020 0.000 0.936 172 K CB -0.262 32.248 32.500 0.017 0.000 0.722 172 K HN 0.480 nan 8.250 nan 0.000 0.446 173 L N 1.371 122.605 121.223 0.019 0.000 2.131 173 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 173 L C 2.444 179.326 176.870 0.021 0.000 1.092 173 L CA 0.708 55.564 54.840 0.027 0.000 0.759 173 L CB -0.417 41.657 42.059 0.025 0.000 0.903 173 L HN 0.072 nan 8.230 nan 0.000 0.435 174 V N -0.577 119.319 119.914 -0.030 0.000 2.343 174 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 174 V C 2.417 178.477 176.094 -0.056 0.000 1.051 174 V CA 1.640 63.864 62.300 -0.125 0.000 1.036 174 V CB -0.378 31.313 31.823 -0.220 0.000 0.654 174 V HN 0.423 nan 8.190 nan 0.000 0.451 175 Q N -0.532 119.257 119.800 -0.018 0.000 2.167 175 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 175 Q C 2.292 178.298 176.000 0.010 0.000 0.970 175 Q CA 1.439 57.241 55.803 -0.002 0.000 0.855 175 Q CB -0.248 28.494 28.738 0.007 0.000 0.911 175 Q HN 0.667 nan 8.270 nan 0.000 0.438 176 Q N -1.020 118.792 119.800 0.020 0.000 2.079 176 Q HA -0.139 4.199 4.340 -0.002 0.000 0.200 176 Q C 1.760 177.761 176.000 0.001 0.000 0.974 176 Q CA 1.186 56.993 55.803 0.006 0.000 0.840 176 Q CB -0.198 28.547 28.738 0.012 0.000 0.898 176 Q HN 0.352 nan 8.270 nan 0.000 0.430 177 F N 1.498 121.399 119.950 -0.082 0.000 2.102 177 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 177 F C 2.220 177.978 175.800 -0.070 0.000 1.105 177 F CA 1.729 59.677 58.000 -0.086 0.000 1.239 177 F CB -0.395 38.533 39.000 -0.120 0.000 0.991 177 F HN -0.048 nan 8.300 nan 0.000 0.474 178 T N 0.271 114.911 114.554 0.142 0.000 2.720 178 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 178 T C 1.960 176.663 174.700 0.006 0.000 1.037 178 T CA 1.834 63.986 62.100 0.087 0.000 1.144 178 T CB -0.362 68.526 68.868 0.034 0.000 0.864 178 T HN 0.230 nan 8.240 nan 0.000 0.444 179 K N 0.677 121.051 120.400 -0.043 0.000 2.032 179 K HA -0.043 4.275 4.320 -0.002 0.000 0.209 179 K C 2.176 178.687 176.600 -0.150 0.000 1.048 179 K CA 1.353 57.595 56.287 -0.075 0.000 0.927 179 K CB -0.313 32.152 32.500 -0.057 0.000 0.712 179 K HN 0.318 nan 8.250 nan 0.000 0.441 180 I N 0.319 120.755 120.570 -0.223 0.000 2.315 180 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 180 I C 2.150 178.040 176.117 -0.378 0.000 1.117 180 I CA 0.789 61.898 61.300 -0.318 0.000 1.404 180 I CB -0.282 37.478 38.000 -0.400 0.000 1.071 180 I HN 0.190 nan 8.210 nan 0.000 0.419 181 F N 1.565 121.190 119.950 -0.541 0.000 2.102 181 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 181 F C 2.438 177.935 175.800 -0.506 0.000 1.105 181 F CA 1.679 59.331 58.000 -0.581 0.000 1.239 181 F CB -0.205 38.499 39.000 -0.493 0.000 0.991 181 F HN -0.093 nan 8.300 nan 0.000 0.474 182 M N 0.502 119.783 119.600 -0.533 0.000 2.175 182 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 182 M C 2.509 178.566 176.300 -0.405 0.000 1.063 182 M CA 1.426 56.411 55.300 -0.525 0.000 1.119 182 M CB -2.172 30.307 32.600 -0.201 0.000 1.377 182 M HN 0.356 nan 8.290 nan 0.000 0.415 183 G N 0.048 108.674 108.800 -0.289 0.000 2.394 183 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.214 183 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.214 183 G C 1.675 176.426 174.900 -0.247 0.000 1.176 183 G CA 0.196 45.194 45.100 -0.171 0.000 0.786 183 G HN 0.374 nan 8.290 nan 0.000 0.533 184 L N 0.748 121.797 121.223 -0.291 0.000 2.083 184 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 184 L C 3.370 180.219 176.870 -0.035 0.000 1.083 184 L CA 0.940 55.689 54.840 -0.151 0.000 0.752 184 L CB -0.338 41.691 42.059 -0.051 0.000 0.899 184 L HN 0.310 nan 8.230 nan 0.000 0.433 185 A N -0.613 121.974 122.820 -0.389 0.000 1.930 185 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 185 A C 2.356 179.855 177.584 -0.140 0.000 1.175 185 A CA 2.190 54.005 52.037 -0.370 0.000 0.627 185 A CB -0.732 17.618 19.000 -1.084 0.000 0.815 185 A HN 0.356 nan 8.150 nan 0.000 0.443 186 T N 0.213 114.651 114.554 -0.193 0.000 2.812 186 T HA -0.022 4.327 4.350 -0.002 0.000 0.264 186 T C 1.767 176.395 174.700 -0.120 0.000 1.042 186 T CA 1.376 63.424 62.100 -0.086 0.000 1.140 186 T CB -0.366 68.500 68.868 -0.003 0.000 0.870 186 T HN 0.433 nan 8.240 nan 0.000 0.445 187 I N 0.334 120.691 120.570 -0.355 0.000 2.226 187 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 187 I C 2.076 178.102 176.117 -0.152 0.000 1.100 187 I CA 1.205 62.201 61.300 -0.506 0.000 1.374 187 I CB -0.391 37.251 38.000 -0.597 0.000 1.057 187 I HN 0.135 nan 8.210 nan 0.000 0.413 188 F N 1.393 121.254 119.950 -0.149 0.000 2.126 188 F HA -0.220 4.305 4.527 -0.002 0.000 0.299 188 F C 2.149 177.907 175.800 -0.070 0.000 1.096 188 F CA 1.740 59.691 58.000 -0.082 0.000 1.255 188 F CB -0.120 38.875 39.000 -0.007 0.000 0.997 188 F HN -0.102 nan 8.300 nan 0.000 0.479 189 L N -0.749 120.607 121.223 0.222 0.000 2.102 189 L HA -0.088 4.251 4.340 -0.002 0.000 0.202 189 L C 2.293 179.187 176.870 0.040 0.000 1.076 189 L CA 1.137 56.061 54.840 0.140 0.000 0.761 189 L CB -0.775 41.346 42.059 0.104 0.000 0.921 189 L HN 0.041 nan 8.230 nan 0.000 0.444 190 E N 0.214 120.431 120.200 0.027 0.000 2.106 190 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 190 E C 1.647 178.232 176.600 -0.024 0.000 0.984 190 E CA 0.721 57.136 56.400 0.025 0.000 0.806 190 E CB 0.086 29.846 29.700 0.100 0.000 0.750 190 E HN 0.281 nan 8.360 nan 0.000 0.458 191 R N 1.013 121.468 120.500 -0.075 0.000 2.334 191 R HA 0.065 4.404 4.340 -0.002 0.000 0.220 191 R C -0.416 175.767 176.300 -0.194 0.000 0.917 191 R CA -0.022 56.003 56.100 -0.125 0.000 1.073 191 R CB -0.517 29.698 30.300 -0.140 0.000 1.056 191 R HN 0.095 nan 8.270 nan 0.000 0.506 192 D N 1.532 121.818 120.400 -0.189 0.000 2.812 192 D HA -0.186 4.453 4.640 -0.002 0.000 0.237 192 D C -0.415 175.667 176.300 -0.364 0.000 1.162 192 D CA 0.773 54.637 54.000 -0.228 0.000 0.740 192 D CB -0.667 40.014 40.800 -0.198 0.000 1.000 192 D HN 0.214 nan 8.370 nan 0.000 0.416 193 L N -0.307 120.531 121.223 -0.642 0.000 2.421 193 L HA 0.469 4.808 4.340 -0.002 0.000 0.263 193 L C 1.642 177.924 176.870 -0.981 0.000 1.122 193 L CA -0.222 54.112 54.840 -0.844 0.000 0.804 193 L CB 1.223 42.642 42.059 -1.066 0.000 1.150 193 L HN 0.176 nan 8.230 nan 0.000 0.457 194 A N 2.269 124.741 122.820 -0.581 0.000 2.055 194 A HA 0.368 4.687 4.320 -0.002 0.000 0.205 194 A C 0.099 177.604 177.584 -0.131 0.000 1.235 194 A CA 0.313 52.191 52.037 -0.265 0.000 0.822 194 A CB 0.521 19.428 19.000 -0.154 0.000 0.903 194 A HN 0.534 nan 8.150 nan 0.000 0.473 195 L N -1.115 119.980 121.223 -0.214 0.000 2.506 195 L HA 0.739 5.077 4.340 -0.002 0.000 0.257 195 L C -2.001 174.855 176.870 -0.022 0.000 0.964 195 L CA -0.467 54.370 54.840 -0.006 0.000 0.836 195 L CB 1.857 43.903 42.059 -0.022 0.000 1.384 195 L HN 0.122 nan 8.230 nan 0.000 0.410 196 I N 3.491 124.098 120.570 0.063 0.000 2.582 196 I HA 0.833 5.002 4.170 -0.002 0.000 0.292 196 I C -0.767 175.343 176.117 -0.011 0.000 1.066 196 I CA -0.690 60.631 61.300 0.036 0.000 1.053 196 I CB 2.257 40.298 38.000 0.068 0.000 1.241 196 I HN 0.807 nan 8.210 nan 0.000 0.421 197 A N 7.210 130.029 122.820 -0.001 0.000 2.599 197 A HA 0.611 4.930 4.320 -0.002 0.000 0.281 197 A C -1.107 176.435 177.584 -0.070 0.000 1.137 197 A CA -0.361 51.645 52.037 -0.052 0.000 0.767 197 A CB 0.582 19.632 19.000 0.083 0.000 1.266 197 A HN 0.443 nan 8.150 nan 0.000 0.420 198 I N 2.898 123.324 120.570 -0.240 0.000 2.287 198 I HA 0.325 4.493 4.170 -0.002 0.000 0.290 198 I C -0.134 175.877 176.117 -0.178 0.000 1.069 198 I CA -0.324 60.883 61.300 -0.156 0.000 1.237 198 I CB 0.337 38.202 38.000 -0.225 0.000 1.418 198 I HN 0.598 nan 8.210 nan 0.000 0.481 199 N N 9.099 127.804 118.700 0.008 0.000 2.581 199 N HA 0.430 5.169 4.740 -0.002 0.000 0.279 199 N C -2.948 172.632 175.510 0.116 0.000 1.124 199 N CA -1.209 51.926 53.050 0.142 0.000 0.833 199 N CB 2.572 41.254 38.487 0.325 0.000 1.338 199 N HN 0.219 nan 8.380 nan 0.000 0.533 200 P HA 0.288 nan 4.420 nan 0.000 0.290 200 P C -0.921 176.402 177.300 0.039 0.000 1.275 200 P CA -0.786 62.365 63.100 0.084 0.000 0.841 200 P CB 1.800 33.550 31.700 0.083 0.000 1.042 201 L N 4.219 125.457 121.223 0.025 0.000 2.261 201 L HA 0.288 4.627 4.340 -0.002 0.000 0.289 201 L C -0.748 176.145 176.870 0.038 0.000 1.059 201 L CA -0.435 54.403 54.840 -0.004 0.000 0.816 201 L CB 0.325 42.378 42.059 -0.011 0.000 1.191 201 L HN 0.060 nan 8.230 nan 0.000 0.431 202 V N 6.803 126.733 119.914 0.027 0.000 2.481 202 V HA 0.420 4.539 4.120 -0.002 0.000 0.286 202 V C 0.391 176.505 176.094 0.033 0.000 1.042 202 V CA -0.526 61.795 62.300 0.035 0.000 0.928 202 V CB 1.761 33.602 31.823 0.030 0.000 0.986 202 V HN 0.603 nan 8.190 nan 0.000 0.462 203 I N 4.460 125.052 120.570 0.038 0.000 2.331 203 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 203 I C 0.693 176.825 176.117 0.024 0.000 0.998 203 I CA -0.211 61.109 61.300 0.033 0.000 1.267 203 I CB 1.852 39.873 38.000 0.035 0.000 1.386 203 I HN 0.723 nan 8.210 nan 0.000 0.476 204 T N 2.440 117.005 114.554 0.019 0.000 2.902 204 T HA 0.308 4.657 4.350 -0.002 0.000 0.280 204 T C 1.073 175.780 174.700 0.011 0.000 0.992 204 T CA -0.872 61.236 62.100 0.014 0.000 1.015 204 T CB 1.756 70.630 68.868 0.010 0.000 1.044 204 T HN 0.431 nan 8.240 nan 0.000 0.520 205 K N 0.943 121.347 120.400 0.008 0.000 2.074 205 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 205 K C 2.027 178.630 176.600 0.006 0.000 1.048 205 K CA 1.600 57.890 56.287 0.006 0.000 0.926 205 K CB -0.408 32.093 32.500 0.001 0.000 0.713 205 K HN 0.638 nan 8.250 nan 0.000 0.444 206 Q N -0.609 119.194 119.800 0.005 0.000 2.515 206 Q HA 0.072 4.411 4.340 -0.002 0.000 0.212 206 Q C 0.753 176.757 176.000 0.008 0.000 0.970 206 Q CA 0.780 56.587 55.803 0.005 0.000 0.941 206 Q CB 0.032 28.772 28.738 0.004 0.000 0.998 206 Q HN 0.510 nan 8.270 nan 0.000 0.518 207 G N 0.235 109.041 108.800 0.010 0.000 2.171 207 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.238 207 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.238 207 G C -0.841 174.068 174.900 0.014 0.000 1.039 207 G CA 0.046 45.154 45.100 0.013 0.000 0.759 207 G HN 0.279 nan 8.290 nan 0.000 0.501 208 D N -0.611 119.798 120.400 0.014 0.000 2.601 208 D HA 0.527 5.166 4.640 -0.002 0.000 0.230 208 D C 0.484 176.793 176.300 0.014 0.000 1.106 208 D CA -0.627 53.380 54.000 0.013 0.000 0.873 208 D CB 1.703 42.508 40.800 0.008 0.000 1.515 208 D HN 0.137 nan 8.370 nan 0.000 0.468 209 L N 1.333 122.564 121.223 0.012 0.000 2.371 209 L HA 0.519 4.858 4.340 -0.002 0.000 0.272 209 L C 0.175 177.035 176.870 -0.016 0.000 1.124 209 L CA -0.273 54.571 54.840 0.007 0.000 0.816 209 L CB 0.923 42.987 42.059 0.008 0.000 1.129 209 L HN 0.243 nan 8.230 nan 0.000 0.448 210 I N 1.318 121.878 120.570 -0.017 0.000 2.752 210 I HA 0.260 4.429 4.170 -0.002 0.000 0.295 210 I C -1.028 175.073 176.117 -0.027 0.000 1.219 210 I CA -0.504 60.784 61.300 -0.020 0.000 1.030 210 I CB 2.020 40.021 38.000 0.002 0.000 1.259 210 I HN 0.584 nan 8.210 nan 0.000 0.423 211 C N 7.239 126.517 119.300 -0.036 0.000 2.252 211 C HA 0.193 4.651 4.460 -0.002 0.000 0.342 211 C C 1.486 176.508 174.990 0.053 0.000 1.110 211 C CA -0.477 58.526 59.018 -0.025 0.000 1.581 211 C CB -0.531 27.151 27.740 -0.096 0.000 2.087 211 C HN 0.727 nan 8.230 nan 0.000 0.500 212 L N 1.920 123.169 121.223 0.044 0.000 2.156 212 L HA 0.106 4.445 4.340 -0.002 0.000 0.208 212 L C 0.845 177.761 176.870 0.077 0.000 1.095 212 L CA 2.028 56.902 54.840 0.056 0.000 0.770 212 L CB -0.203 41.883 42.059 0.046 0.000 0.914 212 L HN 0.669 nan 8.230 nan 0.000 0.439 213 D N -2.152 118.302 120.400 0.091 0.000 2.579 213 D HA 0.593 5.232 4.640 -0.002 0.000 0.257 213 D C -0.971 175.423 176.300 0.157 0.000 1.176 213 D CA 0.036 54.099 54.000 0.104 0.000 0.914 213 D CB 2.272 43.122 40.800 0.084 0.000 1.431 213 D HN -0.006 nan 8.370 nan 0.000 0.454 214 G N 0.935 109.825 108.800 0.149 0.000 2.760 214 G HA2 0.479 4.437 3.960 -0.002 0.000 0.296 214 G HA3 0.479 4.437 3.960 -0.002 0.000 0.296 214 G C -1.541 173.391 174.900 0.053 0.000 1.427 214 G CA -0.620 44.605 45.100 0.209 0.000 1.109 214 G HN 0.338 nan 8.290 nan 0.000 0.553 215 K N 2.916 123.348 120.400 0.054 0.000 2.463 215 K HA 0.674 4.992 4.320 -0.002 0.000 0.255 215 K C -1.040 175.530 176.600 -0.049 0.000 0.942 215 K CA -0.731 55.540 56.287 -0.026 0.000 0.814 215 K CB 1.258 33.758 32.500 -0.001 0.000 1.122 215 K HN 0.388 nan 8.250 nan 0.000 0.425 216 L N 2.808 123.945 121.223 -0.142 0.000 2.362 216 L HA 0.638 4.977 4.340 -0.002 0.000 0.271 216 L C 0.076 176.814 176.870 -0.220 0.000 1.002 216 L CA -1.177 53.563 54.840 -0.166 0.000 0.818 216 L CB 2.221 44.152 42.059 -0.214 0.000 1.298 216 L HN 0.828 nan 8.230 nan 0.000 0.420 217 G N 1.334 110.007 108.800 -0.212 0.000 2.609 217 G HA2 0.691 4.650 3.960 -0.002 0.000 0.308 217 G HA3 0.691 4.650 3.960 -0.002 0.000 0.308 217 G C -1.037 173.709 174.900 -0.258 0.000 1.369 217 G CA -0.345 44.621 45.100 -0.222 0.000 0.958 217 G HN 0.708 nan 8.290 nan 0.000 0.499 218 A N 2.003 124.678 122.820 -0.242 0.000 2.312 218 A HA 0.636 4.955 4.320 -0.002 0.000 0.328 218 A C -0.233 177.230 177.584 -0.202 0.000 1.158 218 A CA -0.587 51.302 52.037 -0.246 0.000 0.821 218 A CB 1.170 20.042 19.000 -0.215 0.000 1.170 218 A HN 0.589 nan 8.150 nan 0.000 0.490 219 D N 2.006 122.283 120.400 -0.206 0.000 2.338 219 D HA 0.275 4.914 4.640 -0.002 0.000 0.255 219 D C 1.457 177.689 176.300 -0.113 0.000 1.237 219 D CA 0.789 54.703 54.000 -0.142 0.000 0.883 219 D CB 0.993 41.714 40.800 -0.132 0.000 1.087 219 D HN 0.495 nan 8.370 nan 0.000 0.485 220 G N 4.143 112.896 108.800 -0.078 0.000 2.462 220 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.220 220 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.220 220 G C 1.433 176.326 174.900 -0.011 0.000 1.121 220 G CA 0.138 45.209 45.100 -0.049 0.000 0.758 220 G HN 0.457 nan 8.290 nan 0.000 0.559 221 N N 0.655 119.359 118.700 0.006 0.000 2.453 221 N HA 0.057 4.796 4.740 -0.002 0.000 0.183 221 N C 1.976 177.554 175.510 0.112 0.000 1.041 221 N CA 0.896 53.996 53.050 0.084 0.000 0.900 221 N CB -0.027 38.506 38.487 0.077 0.000 0.961 221 N HN 0.335 nan 8.380 nan 0.000 0.443 222 A N -0.422 122.340 122.820 -0.097 0.000 2.348 222 A HA 0.238 4.557 4.320 -0.002 0.000 0.224 222 A C 1.847 179.098 177.584 -0.555 0.000 1.227 222 A CA -0.223 51.570 52.037 -0.407 0.000 0.885 222 A CB -0.155 18.658 19.000 -0.312 0.000 0.933 222 A HN 0.150 nan 8.150 nan 0.000 0.506 223 L N -0.394 120.684 121.223 -0.241 0.000 2.189 223 L HA -0.245 4.094 4.340 -0.002 0.000 0.214 223 L C 2.429 179.203 176.870 -0.161 0.000 1.097 223 L CA 1.734 56.471 54.840 -0.170 0.000 0.764 223 L CB -0.842 41.180 42.059 -0.062 0.000 0.900 223 L HN 0.744 nan 8.230 nan 0.000 0.436 224 F N 1.056 120.991 119.950 -0.026 0.000 2.269 224 F HA -0.153 4.372 4.527 -0.002 0.000 0.301 224 F C 2.241 178.031 175.800 -0.018 0.000 1.082 224 F CA 0.716 58.704 58.000 -0.020 0.000 1.360 224 F CB -0.735 38.255 39.000 -0.017 0.000 1.041 224 F HN 0.047 nan 8.300 nan 0.000 0.512 225 R N 0.072 120.133 120.500 -0.731 0.000 2.468 225 R HA 0.268 4.607 4.340 -0.002 0.000 0.280 225 R C -0.240 175.914 176.300 -0.243 0.000 0.963 225 R CA -0.136 55.748 56.100 -0.360 0.000 1.083 225 R CB -0.128 29.925 30.300 -0.411 0.000 1.200 225 R HN 0.261 nan 8.270 nan 0.000 0.541 226 Q N 1.444 121.111 119.800 -0.223 0.000 3.075 226 Q HA 0.199 4.538 4.340 -0.002 0.000 0.318 226 Q C -2.101 173.843 176.000 -0.094 0.000 0.907 226 Q CA -1.825 53.889 55.803 -0.148 0.000 0.882 226 Q CB 1.778 30.411 28.738 -0.175 0.000 1.386 226 Q HN 0.111 nan 8.270 nan 0.000 0.408 227 P HA -0.199 nan 4.420 nan 0.000 0.216 227 P C 0.279 177.559 177.300 -0.034 0.000 1.150 227 P CA 1.364 64.444 63.100 -0.034 0.000 0.843 227 P CB 0.593 32.283 31.700 -0.018 0.000 0.787 228 D N -0.116 120.261 120.400 -0.038 0.000 2.097 228 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 228 D C 2.171 178.441 176.300 -0.050 0.000 0.984 228 D CA 0.917 54.897 54.000 -0.035 0.000 0.826 228 D CB -0.862 39.921 40.800 -0.028 0.000 0.973 228 D HN 0.177 nan 8.370 nan 0.000 0.460 229 L N 0.085 121.266 121.223 -0.071 0.000 2.141 229 L HA -0.050 4.289 4.340 -0.002 0.000 0.209 229 L C 2.511 179.335 176.870 -0.076 0.000 1.094 229 L CA 0.660 55.445 54.840 -0.093 0.000 0.763 229 L CB -0.275 41.711 42.059 -0.122 0.000 0.908 229 L HN -0.007 nan 8.230 nan 0.000 0.437 230 R N 0.302 120.765 120.500 -0.062 0.000 2.083 230 R HA -0.159 4.180 4.340 -0.002 0.000 0.237 230 R C 2.072 178.357 176.300 -0.026 0.000 1.137 230 R CA 1.312 57.386 56.100 -0.042 0.000 0.951 230 R CB 0.025 30.307 30.300 -0.030 0.000 0.851 230 R HN 0.266 nan 8.270 nan 0.000 0.434 231 E N 0.041 120.229 120.200 -0.020 0.000 2.418 231 E HA -0.133 4.216 4.350 -0.002 0.000 0.197 231 E C 1.657 178.256 176.600 -0.001 0.000 1.026 231 E CA 0.804 57.200 56.400 -0.006 0.000 0.862 231 E CB 0.060 29.759 29.700 -0.001 0.000 0.799 231 E HN 0.478 nan 8.360 nan 0.000 0.518 232 M N 0.130 119.718 119.600 -0.020 0.000 2.595 232 M HA 0.018 4.496 4.480 -0.002 0.000 0.248 232 M C 1.159 177.456 176.300 -0.004 0.000 1.119 232 M CA 0.021 55.310 55.300 -0.019 0.000 1.079 232 M CB 0.043 32.600 32.600 -0.072 0.000 1.472 232 M HN -0.153 nan 8.290 nan 0.000 0.501 233 R N 2.185 122.680 120.500 -0.007 0.000 2.585 233 R HA -0.068 4.271 4.340 -0.002 0.000 0.275 233 R C -0.723 175.605 176.300 0.046 0.000 1.018 233 R CA 0.670 56.776 56.100 0.009 0.000 1.072 233 R CB 0.346 30.648 30.300 0.003 0.000 0.953 233 R HN -0.080 nan 8.270 nan 0.000 0.419 234 D N 3.371 123.812 120.400 0.069 0.000 2.454 234 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 234 D C 0.184 176.509 176.300 0.041 0.000 1.129 234 D CA -0.257 53.788 54.000 0.076 0.000 0.877 234 D CB 1.465 42.337 40.800 0.119 0.000 1.082 234 D HN 0.619 nan 8.370 nan 0.000 0.537 235 Q N 1.137 120.960 119.800 0.039 0.000 2.230 235 Q HA -0.102 4.236 4.340 -0.002 0.000 0.202 235 Q C 1.796 177.808 176.000 0.021 0.000 0.963 235 Q CA 1.106 56.929 55.803 0.032 0.000 0.866 235 Q CB 0.103 28.862 28.738 0.035 0.000 0.931 235 Q HN 0.577 nan 8.270 nan 0.000 0.452 236 S N 0.487 116.198 115.700 0.018 0.000 2.465 236 S HA -0.156 4.313 4.470 -0.002 0.000 0.241 236 S C 1.677 176.269 174.600 -0.015 0.000 1.000 236 S CA 0.835 59.041 58.200 0.010 0.000 0.964 236 S CB 0.006 63.215 63.200 0.016 0.000 0.763 236 S HN 0.253 nan 8.310 nan 0.000 0.512 237 Q N 1.209 120.975 119.800 -0.057 0.000 2.424 237 Q HA 0.184 4.523 4.340 -0.002 0.000 0.204 237 Q C 0.557 176.538 176.000 -0.031 0.000 0.933 237 Q CA 0.468 56.197 55.803 -0.124 0.000 0.929 237 Q CB 0.091 28.555 28.738 -0.456 0.000 1.037 237 Q HN 0.945 nan 8.270 nan 0.000 0.511 238 E N 0.438 120.644 120.200 0.010 0.000 2.235 238 E HA 0.273 4.622 4.350 -0.002 0.000 0.265 238 E C -0.626 176.003 176.600 0.047 0.000 0.940 238 E CA -0.837 55.586 56.400 0.038 0.000 0.819 238 E CB 1.122 30.852 29.700 0.051 0.000 1.206 238 E HN -0.225 nan 8.360 nan 0.000 0.409 239 D N 2.424 122.863 120.400 0.064 0.000 2.434 239 D HA -0.005 4.634 4.640 -0.002 0.000 0.252 239 D C -1.187 175.170 176.300 0.095 0.000 1.185 239 D CA -2.004 52.048 54.000 0.086 0.000 0.886 239 D CB 1.083 41.954 40.800 0.119 0.000 1.148 239 D HN 0.194 nan 8.370 nan 0.000 0.483 240 P HA -0.169 nan 4.420 nan 0.000 0.218 240 P C 1.080 178.424 177.300 0.073 0.000 1.148 240 P CA 0.983 64.123 63.100 0.066 0.000 0.822 240 P CB 0.276 32.005 31.700 0.048 0.000 0.784 241 R N 0.005 120.555 120.500 0.083 0.000 2.189 241 R HA -0.076 4.263 4.340 -0.002 0.000 0.223 241 R C 2.381 178.760 176.300 0.132 0.000 1.092 241 R CA 1.007 57.128 56.100 0.034 0.000 0.989 241 R CB -0.339 29.915 30.300 -0.077 0.000 0.876 241 R HN 0.384 nan 8.270 nan 0.000 0.457 242 E N 0.520 120.851 120.200 0.218 0.000 2.046 242 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 242 E C 2.081 178.769 176.600 0.147 0.000 0.982 242 E CA 1.058 57.594 56.400 0.227 0.000 0.800 242 E CB -0.062 29.745 29.700 0.178 0.000 0.756 242 E HN 0.336 nan 8.360 nan 0.000 0.449 243 A N 1.141 124.026 122.820 0.110 0.000 1.933 243 A HA -0.269 4.049 4.320 -0.002 0.000 0.218 243 A C 2.082 179.725 177.584 0.098 0.000 1.175 243 A CA 1.527 53.616 52.037 0.087 0.000 0.628 243 A CB -0.457 18.584 19.000 0.068 0.000 0.814 243 A HN 0.193 nan 8.150 nan 0.000 0.444 244 Q N -0.716 119.145 119.800 0.102 0.000 2.020 244 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 244 Q C 2.346 178.458 176.000 0.187 0.000 0.982 244 Q CA 1.571 57.453 55.803 0.132 0.000 0.838 244 Q CB -0.340 28.441 28.738 0.072 0.000 0.899 244 Q HN 0.634 nan 8.270 nan 0.000 0.423 245 A N 0.772 123.674 122.820 0.136 0.000 1.865 245 A HA -0.197 4.121 4.320 -0.002 0.000 0.217 245 A C 2.291 179.991 177.584 0.192 0.000 1.191 245 A CA 1.889 54.024 52.037 0.164 0.000 0.623 245 A CB -1.190 17.908 19.000 0.164 0.000 0.826 245 A HN 0.545 nan 8.150 nan 0.000 0.444 246 A N -0.762 122.148 122.820 0.150 0.000 1.892 246 A HA -0.311 4.007 4.320 -0.002 0.000 0.218 246 A C 2.222 179.849 177.584 0.073 0.000 1.188 246 A CA 2.110 54.212 52.037 0.108 0.000 0.631 246 A CB -0.731 18.322 19.000 0.087 0.000 0.822 246 A HN 0.699 nan 8.150 nan 0.000 0.447 247 Q N -2.289 117.549 119.800 0.063 0.000 2.226 247 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 247 Q C 1.403 177.288 176.000 -0.191 0.000 0.975 247 Q CA 1.493 57.269 55.803 -0.045 0.000 0.866 247 Q CB -0.152 28.575 28.738 -0.019 0.000 0.915 247 Q HN 0.835 nan 8.270 nan 0.000 0.440 248 W N 0.780 122.086 121.300 0.010 0.000 3.278 248 W HA 0.195 4.854 4.660 -0.002 0.000 0.308 248 W C -0.410 176.114 176.519 0.007 0.000 1.253 248 W CA 0.172 57.520 57.345 0.005 0.000 1.759 248 W CB 0.798 30.256 29.460 -0.003 0.000 1.093 248 W HN 0.161 nan 8.180 nan 0.000 0.648 249 E N 0.041 120.324 120.200 0.139 0.000 2.372 249 E HA -0.203 4.146 4.350 -0.002 0.000 0.254 249 E C -0.678 175.999 176.600 0.129 0.000 1.102 249 E CA 0.169 56.630 56.400 0.102 0.000 0.740 249 E CB -1.963 27.775 29.700 0.064 0.000 1.292 249 E HN 0.236 nan 8.360 nan 0.000 0.394 250 L N 0.007 121.317 121.223 0.145 0.000 2.309 250 L HA 0.605 4.943 4.340 -0.002 0.000 0.261 250 L C 0.147 177.099 176.870 0.136 0.000 1.021 250 L CA -1.205 53.705 54.840 0.116 0.000 0.823 250 L CB 1.571 43.696 42.059 0.110 0.000 1.366 250 L HN -0.022 nan 8.230 nan 0.000 0.423 251 N N 0.814 119.597 118.700 0.138 0.000 2.448 251 N HA 0.332 5.071 4.740 -0.002 0.000 0.279 251 N C -1.786 173.892 175.510 0.280 0.000 1.025 251 N CA -0.356 52.831 53.050 0.228 0.000 0.898 251 N CB 2.214 40.883 38.487 0.304 0.000 1.303 251 N HN 0.420 nan 8.380 nan 0.000 0.495 252 Y N 1.658 122.057 120.300 0.165 0.000 2.409 252 Y HA 0.580 5.129 4.550 -0.002 0.000 0.343 252 Y C -1.162 174.864 175.900 0.209 0.000 0.973 252 Y CA -0.692 57.501 58.100 0.155 0.000 1.064 252 Y CB 1.295 39.798 38.460 0.071 0.000 1.207 252 Y HN 0.189 nan 8.280 nan 0.000 0.452 253 V N 6.063 125.685 119.914 -0.487 0.000 2.462 253 V HA 0.590 4.708 4.120 -0.002 0.000 0.288 253 V C -0.190 175.506 176.094 -0.662 0.000 1.020 253 V CA -0.870 61.182 62.300 -0.413 0.000 0.857 253 V CB 1.032 32.781 31.823 -0.124 0.000 1.013 253 V HN 1.034 nan 8.190 nan 0.000 0.431 254 A N 5.363 127.779 122.820 -0.674 0.000 2.498 254 A HA 0.699 5.018 4.320 -0.002 0.000 0.239 254 A C -0.559 176.948 177.584 -0.128 0.000 1.068 254 A CA 0.398 52.242 52.037 -0.322 0.000 0.766 254 A CB 0.282 19.278 19.000 -0.007 0.000 1.003 254 A HN 0.692 nan 8.150 nan 0.000 0.497 255 L N 0.340 121.532 121.223 -0.052 0.000 2.183 255 L HA 0.427 4.766 4.340 -0.002 0.000 0.253 255 L C 1.202 178.080 176.870 0.014 0.000 1.048 255 L CA -0.242 54.589 54.840 -0.016 0.000 0.890 255 L CB 1.304 43.358 42.059 -0.009 0.000 1.476 255 L HN 0.823 nan 8.230 nan 0.000 0.455 256 D N -0.669 119.740 120.400 0.016 0.000 2.120 256 D HA 0.019 4.657 4.640 -0.002 0.000 0.202 256 D C 1.038 177.355 176.300 0.028 0.000 0.972 256 D CA 0.757 54.771 54.000 0.024 0.000 0.837 256 D CB -0.708 40.104 40.800 0.020 0.000 0.989 256 D HN 0.523 nan 8.370 nan 0.000 0.469 257 G N 1.051 109.866 108.800 0.026 0.000 2.711 257 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.367 257 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.367 257 G C 0.667 175.588 174.900 0.034 0.000 1.276 257 G CA 0.536 45.653 45.100 0.029 0.000 1.193 257 G HN 0.575 nan 8.290 nan 0.000 0.704 258 N N -2.227 116.493 118.700 0.033 0.000 2.181 258 N HA 0.147 4.886 4.740 -0.002 0.000 0.207 258 N C 0.138 175.671 175.510 0.038 0.000 1.182 258 N CA -0.310 52.762 53.050 0.036 0.000 0.893 258 N CB 0.459 38.965 38.487 0.032 0.000 1.032 258 N HN 0.348 nan 8.380 nan 0.000 0.513 259 I N 2.033 122.624 120.570 0.035 0.000 2.297 259 I HA 0.322 4.491 4.170 -0.002 0.000 0.291 259 I C 0.524 176.659 176.117 0.031 0.000 1.033 259 I CA -0.952 60.368 61.300 0.033 0.000 1.253 259 I CB 1.230 39.246 38.000 0.028 0.000 1.396 259 I HN 0.020 nan 8.210 nan 0.000 0.476 260 G N 5.493 114.313 108.800 0.033 0.000 2.406 260 G HA2 0.329 4.288 3.960 -0.002 0.000 0.251 260 G HA3 0.329 4.288 3.960 -0.002 0.000 0.251 260 G C -0.645 174.246 174.900 -0.015 0.000 1.271 260 G CA -0.090 45.023 45.100 0.022 0.000 0.859 260 G HN 0.672 nan 8.290 nan 0.000 0.540 261 C N 3.183 122.462 119.300 -0.035 0.000 2.369 261 C HA 0.640 5.099 4.460 -0.002 0.000 0.322 261 C C 0.246 175.154 174.990 -0.137 0.000 1.258 261 C CA -0.650 58.325 59.018 -0.073 0.000 1.487 261 C CB 0.620 28.328 27.740 -0.054 0.000 2.165 261 C HN 0.797 nan 8.230 nan 0.000 0.483 262 M N 4.987 124.484 119.600 -0.172 0.000 2.046 262 M HA 0.682 5.161 4.480 -0.002 0.000 0.309 262 M C -1.594 174.603 176.300 -0.171 0.000 0.935 262 M CA -0.010 55.155 55.300 -0.225 0.000 0.915 262 M CB 0.558 32.951 32.600 -0.346 0.000 1.474 262 M HN 0.530 nan 8.290 nan 0.000 0.415 263 V N 3.627 123.433 119.914 -0.180 0.000 3.074 263 V HA 0.567 4.686 4.120 -0.002 0.000 0.314 263 V C -0.600 175.430 176.094 -0.107 0.000 1.117 263 V CA -0.995 61.235 62.300 -0.117 0.000 1.014 263 V CB 2.401 34.163 31.823 -0.101 0.000 1.057 263 V HN 0.880 nan 8.190 nan 0.000 0.438 264 N N 1.679 120.354 118.700 -0.041 0.000 2.469 264 N HA 0.629 5.368 4.740 -0.002 0.000 0.253 264 N C -0.242 175.264 175.510 -0.007 0.000 0.970 264 N CA 0.310 53.348 53.050 -0.020 0.000 0.940 264 N CB 1.510 40.006 38.487 0.016 0.000 1.128 264 N HN 1.391 nan 8.380 nan 0.000 0.503 265 G N 0.436 109.230 108.800 -0.011 0.000 3.233 265 G HA2 0.229 4.188 3.960 -0.002 0.000 0.686 265 G HA3 0.229 4.188 3.960 -0.002 0.000 0.686 265 G C 0.495 175.425 174.900 0.050 0.000 1.153 265 G CA -0.290 44.820 45.100 0.017 0.000 0.853 265 G HN 0.830 nan 8.290 nan 0.000 0.582 266 A N 1.322 124.219 122.820 0.128 0.000 1.902 266 A HA 0.282 4.601 4.320 -0.002 0.000 0.217 266 A C 2.783 180.510 177.584 0.237 0.000 1.181 266 A CA 2.688 54.904 52.037 0.299 0.000 0.623 266 A CB -0.769 18.401 19.000 0.283 0.000 0.818 266 A HN 2.296 nan 8.150 nan 0.000 0.443 267 G N -0.244 108.623 108.800 0.112 0.000 2.421 267 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.216 267 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.216 267 G C 1.485 176.426 174.900 0.068 0.000 1.171 267 G CA 1.193 46.335 45.100 0.070 0.000 0.775 267 G HN 0.425 nan 8.290 nan 0.000 0.543 268 L N 1.535 122.786 121.223 0.047 0.000 1.994 268 L HA 0.107 4.446 4.340 -0.002 0.000 0.208 268 L C 3.163 180.062 176.870 0.048 0.000 1.071 268 L CA 2.170 57.032 54.840 0.038 0.000 0.745 268 L CB -0.966 41.110 42.059 0.029 0.000 0.892 268 L HN 0.264 nan 8.230 nan 0.000 0.431 269 A N -0.879 121.968 122.820 0.044 0.000 1.917 269 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 269 A C 2.327 179.998 177.584 0.145 0.000 1.182 269 A CA 2.529 54.567 52.037 0.002 0.000 0.633 269 A CB -0.631 18.227 19.000 -0.237 0.000 0.819 269 A HN 0.558 nan 8.150 nan 0.000 0.448 270 M N -1.095 118.645 119.600 0.234 0.000 2.254 270 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 270 M C 2.202 178.551 176.300 0.083 0.000 1.066 270 M CA 1.143 56.551 55.300 0.180 0.000 1.123 270 M CB -0.277 32.394 32.600 0.118 0.000 1.388 270 M HN 0.529 nan 8.290 nan 0.000 0.425 271 G N -0.762 108.073 108.800 0.059 0.000 2.430 271 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.216 271 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.216 271 G C 1.440 176.347 174.900 0.013 0.000 1.146 271 G CA 0.990 46.107 45.100 0.029 0.000 0.793 271 G HN 0.312 nan 8.290 nan 0.000 0.537 272 T N 1.359 115.924 114.554 0.018 0.000 2.668 272 T HA -0.077 4.272 4.350 -0.002 0.000 0.262 272 T C 2.545 177.242 174.700 -0.005 0.000 1.045 272 T CA 1.305 63.403 62.100 -0.002 0.000 1.152 272 T CB -0.245 68.621 68.868 -0.004 0.000 0.864 272 T HN 0.162 nan 8.240 nan 0.000 0.419 273 M N 1.124 120.737 119.600 0.022 0.000 2.088 273 M HA -0.189 4.290 4.480 -0.002 0.000 0.256 273 M C 2.111 178.416 176.300 0.009 0.000 1.071 273 M CA 1.745 57.061 55.300 0.027 0.000 1.097 273 M CB -0.571 32.071 32.600 0.070 0.000 1.315 273 M HN 0.098 nan 8.290 nan 0.000 0.406 274 D N 0.334 120.740 120.400 0.010 0.000 2.123 274 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 274 D C 1.782 178.064 176.300 -0.031 0.000 0.992 274 D CA 1.161 55.160 54.000 -0.002 0.000 0.833 274 D CB -0.256 40.545 40.800 0.003 0.000 0.954 274 D HN 0.382 nan 8.370 nan 0.000 0.455 275 I N -0.148 120.384 120.570 -0.062 0.000 2.546 275 I HA -0.180 3.989 4.170 -0.002 0.000 0.255 275 I C 1.886 177.877 176.117 -0.210 0.000 1.163 275 I CA 0.509 61.715 61.300 -0.156 0.000 1.457 275 I CB 0.276 38.175 38.000 -0.169 0.000 1.092 275 I HN -0.151 nan 8.210 nan 0.000 0.434 276 V N 1.082 120.935 119.914 -0.102 0.000 2.358 276 V HA -0.267 3.851 4.120 -0.002 0.000 0.246 276 V C 2.412 178.502 176.094 -0.006 0.000 1.047 276 V CA 2.025 64.292 62.300 -0.054 0.000 1.035 276 V CB -0.545 31.268 31.823 -0.017 0.000 0.658 276 V HN 0.385 nan 8.190 nan 0.000 0.452 277 K N 0.284 120.684 120.400 -0.001 0.000 2.148 277 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 277 K C 1.861 178.488 176.600 0.047 0.000 1.050 277 K CA 1.352 57.654 56.287 0.024 0.000 0.942 277 K CB -0.451 32.060 32.500 0.018 0.000 0.724 277 K HN 0.319 nan 8.250 nan 0.000 0.446 278 L N 0.744 121.988 121.223 0.035 0.000 2.046 278 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 278 L C 0.771 177.795 176.870 0.257 0.000 1.077 278 L CA 1.816 56.718 54.840 0.104 0.000 0.747 278 L CB -0.369 41.723 42.059 0.055 0.000 0.896 278 L HN 0.343 nan 8.230 nan 0.000 0.432 279 H N -0.971 118.108 119.070 0.014 0.000 2.638 279 H HA 0.300 4.855 4.556 -0.002 0.000 0.293 279 H C 1.292 176.627 175.328 0.013 0.000 1.316 279 H CA 0.065 56.121 56.048 0.013 0.000 1.099 279 H CB -0.300 29.470 29.762 0.013 0.000 1.515 279 H HN 0.513 nan 8.280 nan 0.000 0.505 280 G N 0.870 109.742 108.800 0.120 0.000 2.228 280 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.270 280 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.270 280 G C 0.908 175.844 174.900 0.060 0.000 0.976 280 G CA 0.182 45.324 45.100 0.070 0.000 0.636 280 G HN 0.693 nan 8.290 nan 0.000 0.542 281 G N -0.746 108.094 108.800 0.068 0.000 2.684 281 G HA2 0.484 4.443 3.960 -0.002 0.000 0.255 281 G HA3 0.484 4.443 3.960 -0.002 0.000 0.255 281 G C -0.225 174.696 174.900 0.036 0.000 1.219 281 G CA 0.386 45.515 45.100 0.047 0.000 0.901 281 G HN 0.440 nan 8.290 nan 0.000 0.548 282 E N 0.464 120.683 120.200 0.031 0.000 2.642 282 E HA 0.304 4.653 4.350 -0.002 0.000 0.284 282 E C -2.465 174.151 176.600 0.026 0.000 1.039 282 E CA -1.797 54.619 56.400 0.027 0.000 0.777 282 E CB 1.881 31.597 29.700 0.027 0.000 1.473 282 E HN 0.223 nan 8.360 nan 0.000 0.388 283 P HA -0.056 nan 4.420 nan 0.000 0.260 283 P C 0.089 177.406 177.300 0.028 0.000 1.185 283 P CA 0.238 63.353 63.100 0.026 0.000 0.763 283 P CB 1.456 33.172 31.700 0.027 0.000 0.776 284 A N 3.767 126.607 122.820 0.034 0.000 2.123 284 A HA 0.017 4.336 4.320 -0.002 0.000 0.214 284 A C 0.936 178.547 177.584 0.044 0.000 1.152 284 A CA 0.751 52.815 52.037 0.044 0.000 0.728 284 A CB -0.434 18.601 19.000 0.058 0.000 0.814 284 A HN 0.800 nan 8.150 nan 0.000 0.464 285 N N -2.484 116.235 118.700 0.031 0.000 3.465 285 N HA 0.229 4.968 4.740 -0.002 0.000 0.244 285 N C -1.436 174.093 175.510 0.031 0.000 1.454 285 N CA -0.574 52.468 53.050 -0.013 0.000 0.865 285 N CB 0.390 38.902 38.487 0.043 0.000 1.439 285 N HN 0.163 nan 8.380 nan 0.000 0.480 286 F N 0.948 120.795 119.950 -0.170 0.000 2.518 286 F HA 0.739 5.264 4.527 -0.002 0.000 0.323 286 F C -1.677 174.080 175.800 -0.072 0.000 1.129 286 F CA -0.772 57.164 58.000 -0.106 0.000 0.920 286 F CB 1.083 40.013 39.000 -0.117 0.000 1.160 286 F HN 0.512 nan 8.300 nan 0.000 0.440 287 L N 6.481 127.293 121.223 -0.684 0.000 2.516 287 L HA 0.445 4.784 4.340 -0.002 0.000 0.267 287 L C -2.092 174.393 176.870 -0.642 0.000 0.957 287 L CA -0.259 54.322 54.840 -0.432 0.000 0.860 287 L CB 1.475 43.482 42.059 -0.087 0.000 1.265 287 L HN 0.823 nan 8.230 nan 0.000 0.403 288 D N 3.752 123.824 120.400 -0.547 0.000 2.492 288 D HA 0.508 5.147 4.640 -0.002 0.000 0.248 288 D C 0.296 176.521 176.300 -0.124 0.000 1.101 288 D CA -0.473 53.318 54.000 -0.348 0.000 0.840 288 D CB 1.926 42.541 40.800 -0.309 0.000 1.209 288 D HN 0.253 nan 8.370 nan 0.000 0.524 289 V N 2.794 122.655 119.914 -0.089 0.000 2.391 289 V HA 0.411 4.530 4.120 -0.002 0.000 0.237 289 V C 1.295 177.392 176.094 0.004 0.000 1.046 289 V CA 0.410 62.693 62.300 -0.029 0.000 1.053 289 V CB -1.245 30.556 31.823 -0.036 0.000 0.704 289 V HN 1.005 nan 8.190 nan 0.000 0.475 290 G N -0.009 108.792 108.800 0.001 0.000 2.815 290 G HA2 0.301 4.260 3.960 -0.002 0.000 0.234 290 G HA3 0.301 4.260 3.960 -0.002 0.000 0.234 290 G C 0.781 175.696 174.900 0.025 0.000 0.971 290 G CA 0.283 45.393 45.100 0.016 0.000 1.124 290 G HN 1.557 nan 8.290 nan 0.000 0.435 291 G N 1.708 110.525 108.800 0.028 0.000 3.274 291 G HA2 0.052 4.011 3.960 -0.002 0.000 0.313 291 G HA3 0.052 4.011 3.960 -0.002 0.000 0.313 291 G C 2.092 177.013 174.900 0.035 0.000 1.295 291 G CA 1.529 46.648 45.100 0.031 0.000 1.004 291 G HN 2.434 nan 8.290 nan 0.000 0.614 292 G N 1.745 110.568 108.800 0.038 0.000 3.305 292 G HA2 0.392 4.351 3.960 -0.002 0.000 0.203 292 G HA3 0.392 4.351 3.960 -0.002 0.000 0.203 292 G C 1.052 175.986 174.900 0.057 0.000 1.168 292 G CA 1.236 46.365 45.100 0.047 0.000 1.411 292 G HN 1.923 nan 8.290 nan 0.000 0.524 293 A N 1.160 124.007 122.820 0.046 0.000 2.849 293 A HA 0.364 4.683 4.320 -0.002 0.000 0.246 293 A C 1.630 179.243 177.584 0.048 0.000 1.820 293 A CA 0.617 52.679 52.037 0.042 0.000 1.512 293 A CB -1.065 17.954 19.000 0.031 0.000 0.884 293 A HN 0.657 nan 8.150 nan 0.000 0.626 294 T N -2.391 112.201 114.554 0.063 0.000 2.640 294 T HA 0.102 4.451 4.350 -0.002 0.000 0.316 294 T C 1.315 176.047 174.700 0.053 0.000 1.036 294 T CA 0.102 62.240 62.100 0.064 0.000 1.009 294 T CB 0.678 69.600 68.868 0.090 0.000 1.017 294 T HN 0.280 nan 8.240 nan 0.000 0.530 295 K N 0.484 120.911 120.400 0.044 0.000 2.025 295 K HA -0.092 4.226 4.320 -0.002 0.000 0.207 295 K C 2.192 178.795 176.600 0.004 0.000 1.049 295 K CA 1.648 57.951 56.287 0.027 0.000 0.933 295 K CB -0.560 31.951 32.500 0.018 0.000 0.714 295 K HN 0.715 nan 8.250 nan 0.000 0.438 296 E N 0.164 120.368 120.200 0.007 0.000 2.047 296 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 296 E C 2.118 178.605 176.600 -0.189 0.000 0.987 296 E CA 1.164 57.515 56.400 -0.081 0.000 0.799 296 E CB -0.241 29.483 29.700 0.041 0.000 0.752 296 E HN 0.193 nan 8.360 nan 0.000 0.449 297 R N 0.486 120.985 120.500 -0.003 0.000 2.083 297 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 297 R C 2.016 178.280 176.300 -0.060 0.000 1.137 297 R CA 1.322 57.433 56.100 0.018 0.000 0.951 297 R CB -0.353 30.034 30.300 0.146 0.000 0.851 297 R HN 0.093 nan 8.270 nan 0.000 0.434 298 V N -0.313 119.595 119.914 -0.009 0.000 2.626 298 V HA -0.181 3.938 4.120 -0.002 0.000 0.252 298 V C 2.008 178.172 176.094 0.117 0.000 1.067 298 V CA 2.148 64.466 62.300 0.029 0.000 1.081 298 V CB -0.316 31.561 31.823 0.090 0.000 0.686 298 V HN 0.456 nan 8.190 nan 0.000 0.468 299 T N -1.084 113.489 114.554 0.030 0.000 2.896 299 T HA -0.098 4.251 4.350 -0.002 0.000 0.263 299 T C 1.963 176.609 174.700 -0.090 0.000 1.050 299 T CA 0.900 63.017 62.100 0.029 0.000 1.140 299 T CB -0.109 68.716 68.868 -0.072 0.000 0.877 299 T HN 0.366 nan 8.240 nan 0.000 0.457 300 E N 1.184 121.198 120.200 -0.310 0.000 2.072 300 E HA -0.032 4.317 4.350 -0.002 0.000 0.191 300 E C 2.473 178.910 176.600 -0.273 0.000 0.985 300 E CA 0.989 57.101 56.400 -0.480 0.000 0.801 300 E CB -0.253 28.834 29.700 -1.021 0.000 0.750 300 E HN 0.442 nan 8.360 nan 0.000 0.452 301 A N 0.273 122.972 122.820 -0.202 0.000 1.940 301 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 301 A C 2.043 179.489 177.584 -0.230 0.000 1.176 301 A CA 1.210 53.123 52.037 -0.206 0.000 0.631 301 A CB -0.775 18.087 19.000 -0.231 0.000 0.814 301 A HN 0.193 nan 8.150 nan 0.000 0.446 302 F N 0.106 119.973 119.950 -0.139 0.000 2.084 302 F HA -0.077 4.449 4.527 -0.002 0.000 0.296 302 F C 2.320 178.043 175.800 -0.128 0.000 1.111 302 F CA 1.859 59.791 58.000 -0.112 0.000 1.224 302 F CB -0.325 38.616 39.000 -0.099 0.000 0.991 302 F HN 0.115 nan 8.300 nan 0.000 0.471 303 K N 0.233 120.658 120.400 0.041 0.000 2.020 303 K HA -0.224 4.095 4.320 -0.002 0.000 0.212 303 K C 2.048 178.587 176.600 -0.102 0.000 1.050 303 K CA 2.048 58.307 56.287 -0.046 0.000 0.929 303 K CB -0.578 31.855 32.500 -0.112 0.000 0.714 303 K HN 0.247 nan 8.250 nan 0.000 0.443 304 I N 0.826 121.286 120.570 -0.183 0.000 2.179 304 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 304 I C 2.208 178.122 176.117 -0.338 0.000 1.088 304 I CA 1.338 62.445 61.300 -0.322 0.000 1.357 304 I CB -0.240 37.497 38.000 -0.439 0.000 1.051 304 I HN 0.131 nan 8.210 nan 0.000 0.409 305 I N 0.215 120.659 120.570 -0.209 0.000 2.315 305 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 305 I C 2.068 178.185 176.117 0.000 0.000 1.117 305 I CA 1.305 62.565 61.300 -0.068 0.000 1.404 305 I CB -0.212 37.750 38.000 -0.063 0.000 1.071 305 I HN 0.182 nan 8.210 nan 0.000 0.419 306 L N 0.435 121.666 121.223 0.014 0.000 2.599 306 L HA -0.020 4.319 4.340 -0.002 0.000 0.230 306 L C 2.455 179.331 176.870 0.010 0.000 1.141 306 L CA 0.453 55.317 54.840 0.039 0.000 0.877 306 L CB -0.438 41.664 42.059 0.072 0.000 1.009 306 L HN 0.323 nan 8.230 nan 0.000 0.447 307 S N -1.826 113.861 115.700 -0.023 0.000 2.481 307 S HA -0.144 4.325 4.470 -0.002 0.000 0.231 307 S C 0.826 175.432 174.600 0.011 0.000 0.996 307 S CA 0.253 58.441 58.200 -0.020 0.000 0.942 307 S CB -0.373 62.794 63.200 -0.054 0.000 0.768 307 S HN 0.390 nan 8.310 nan 0.000 0.520 308 D N 2.046 122.465 120.400 0.032 0.000 2.393 308 D HA 0.179 4.818 4.640 -0.002 0.000 0.232 308 D C 0.243 176.570 176.300 0.045 0.000 1.192 308 D CA -0.406 53.627 54.000 0.055 0.000 0.882 308 D CB 0.381 41.237 40.800 0.094 0.000 1.038 308 D HN 0.010 nan 8.370 nan 0.000 0.499 309 D N 3.192 123.612 120.400 0.034 0.000 2.393 309 D HA -0.186 4.453 4.640 -0.002 0.000 0.220 309 D C 1.230 177.548 176.300 0.031 0.000 0.974 309 D CA 0.767 54.784 54.000 0.028 0.000 0.931 309 D CB 0.216 41.029 40.800 0.022 0.000 0.889 309 D HN 0.675 nan 8.370 nan 0.000 0.512 310 K N 0.055 120.477 120.400 0.037 0.000 2.404 310 K HA 0.145 4.464 4.320 -0.002 0.000 0.194 310 K C 0.520 177.143 176.600 0.039 0.000 1.023 310 K CA -0.132 56.176 56.287 0.036 0.000 1.094 310 K CB 0.580 33.102 32.500 0.036 0.000 0.841 310 K HN -0.163 nan 8.250 nan 0.000 0.523 311 V N 2.960 122.900 119.914 0.044 0.000 2.521 311 V HA 0.041 4.159 4.120 -0.002 0.000 0.286 311 V C 0.515 176.634 176.094 0.042 0.000 1.034 311 V CA 0.084 62.413 62.300 0.048 0.000 1.045 311 V CB 1.087 32.945 31.823 0.059 0.000 0.974 311 V HN 0.270 nan 8.190 nan 0.000 0.480 312 K N 3.400 123.824 120.400 0.040 0.000 2.506 312 K HA 0.639 4.958 4.320 -0.002 0.000 0.204 312 K C -0.141 176.481 176.600 0.037 0.000 1.045 312 K CA 0.227 56.535 56.287 0.034 0.000 1.074 312 K CB 1.346 33.863 32.500 0.029 0.000 0.842 312 K HN 0.764 nan 8.250 nan 0.000 0.514 313 A N -0.367 122.481 122.820 0.047 0.000 2.571 313 A HA 0.511 4.830 4.320 -0.002 0.000 0.296 313 A C -1.676 175.947 177.584 0.066 0.000 1.005 313 A CA -0.597 51.472 52.037 0.053 0.000 0.682 313 A CB 1.098 20.124 19.000 0.042 0.000 1.292 313 A HN -0.130 nan 8.150 nan 0.000 0.420 314 V N 1.835 121.801 119.914 0.087 0.000 2.482 314 V HA 0.551 4.670 4.120 -0.002 0.000 0.295 314 V C -0.997 175.138 176.094 0.068 0.000 1.026 314 V CA -0.426 61.930 62.300 0.092 0.000 0.856 314 V CB 1.433 33.391 31.823 0.224 0.000 1.001 314 V HN 1.029 nan 8.190 nan 0.000 0.424 315 L N 7.439 128.671 121.223 0.016 0.000 2.265 315 L HA 0.660 4.999 4.340 -0.002 0.000 0.289 315 L C -0.419 176.432 176.870 -0.032 0.000 1.033 315 L CA 0.095 54.938 54.840 0.005 0.000 0.814 315 L CB 1.477 43.535 42.059 -0.002 0.000 1.203 315 L HN 0.409 nan 8.230 nan 0.000 0.423 316 V N 5.422 125.329 119.914 -0.013 0.000 2.427 316 V HA 0.498 4.617 4.120 -0.002 0.000 0.286 316 V C -0.242 175.839 176.094 -0.022 0.000 1.034 316 V CA -0.568 61.708 62.300 -0.040 0.000 0.893 316 V CB 1.491 33.318 31.823 0.006 0.000 0.982 316 V HN 0.847 nan 8.190 nan 0.000 0.452 317 N N 5.117 123.798 118.700 -0.031 0.000 2.609 317 N HA 0.376 5.115 4.740 -0.002 0.000 0.268 317 N C -1.163 174.356 175.510 0.014 0.000 1.106 317 N CA -0.399 52.647 53.050 -0.007 0.000 0.823 317 N CB 0.676 39.165 38.487 0.002 0.000 1.263 317 N HN 0.352 nan 8.380 nan 0.000 0.533 318 I N 1.544 122.123 120.570 0.016 0.000 2.918 318 I HA 0.577 4.746 4.170 -0.002 0.000 0.316 318 I C -0.386 175.798 176.117 0.111 0.000 1.001 318 I CA -0.801 60.529 61.300 0.051 0.000 1.142 318 I CB 0.584 38.601 38.000 0.027 0.000 1.356 318 I HN 0.414 nan 8.210 nan 0.000 0.524 319 F N 2.241 122.186 119.950 -0.009 0.000 3.596 319 F HA 0.494 5.020 4.527 -0.002 0.000 0.407 319 F C 0.164 175.963 175.800 -0.001 0.000 1.168 319 F CA 0.249 58.246 58.000 -0.004 0.000 1.405 319 F CB 0.359 39.356 39.000 -0.005 0.000 2.272 319 F HN 0.783 nan 8.300 nan 0.000 0.758 320 G N 2.245 111.250 108.800 0.343 0.000 2.488 320 G HA2 0.425 4.384 3.960 -0.002 0.000 0.237 320 G HA3 0.425 4.384 3.960 -0.002 0.000 0.237 320 G C 0.455 175.428 174.900 0.121 0.000 1.209 320 G CA 0.424 45.658 45.100 0.224 0.000 0.929 320 G HN 2.381 nan 8.290 nan 0.000 0.578 321 G N -1.956 106.893 108.800 0.082 0.000 2.712 321 G HA2 0.264 4.223 3.960 -0.002 0.000 0.683 321 G HA3 0.264 4.223 3.960 -0.002 0.000 0.683 321 G C 0.913 175.840 174.900 0.046 0.000 1.320 321 G CA 0.728 45.861 45.100 0.054 0.000 0.847 321 G HN 2.392 nan 8.290 nan 0.000 0.553 322 I N -1.871 118.721 120.570 0.036 0.000 2.830 322 I HA 0.236 4.404 4.170 -0.002 0.000 0.263 322 I C 0.862 176.998 176.117 0.031 0.000 1.230 322 I CA 0.502 61.820 61.300 0.031 0.000 1.480 322 I CB -0.457 37.559 38.000 0.026 0.000 1.095 322 I HN 0.380 nan 8.210 nan 0.000 0.455 323 V N 1.995 121.929 119.914 0.034 0.000 2.481 323 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 323 V C 0.533 176.644 176.094 0.029 0.000 1.042 323 V CA -0.806 61.512 62.300 0.031 0.000 0.928 323 V CB 1.022 32.864 31.823 0.032 0.000 0.986 323 V HN 0.245 nan 8.190 nan 0.000 0.462 324 R N 1.708 122.222 120.500 0.023 0.000 2.484 324 R HA 0.071 4.410 4.340 -0.002 0.000 0.293 324 R C 1.013 177.321 176.300 0.014 0.000 1.023 324 R CA -0.284 55.827 56.100 0.018 0.000 1.037 324 R CB 0.130 30.439 30.300 0.014 0.000 0.951 324 R HN 0.896 nan 8.270 nan 0.000 0.418 325 C N 2.393 121.697 119.300 0.008 0.000 2.380 325 C HA -0.150 4.309 4.460 -0.002 0.000 0.302 325 C C 1.947 176.937 174.990 -0.001 0.000 1.361 325 C CA 1.623 60.640 59.018 -0.002 0.000 1.819 325 C CB -1.071 26.657 27.740 -0.020 0.000 1.868 325 C HN 0.866 nan 8.230 nan 0.000 0.547 326 D N -1.099 119.302 120.400 0.002 0.000 2.379 326 D HA -0.024 4.614 4.640 -0.002 0.000 0.218 326 D C 1.836 178.140 176.300 0.007 0.000 1.006 326 D CA 0.326 54.327 54.000 0.002 0.000 0.893 326 D CB -0.807 39.993 40.800 -0.000 0.000 1.019 326 D HN 0.398 nan 8.370 nan 0.000 0.503 327 L N 0.528 121.757 121.223 0.010 0.000 2.201 327 L HA 0.031 4.370 4.340 -0.002 0.000 0.212 327 L C 2.599 179.480 176.870 0.018 0.000 1.105 327 L CA 0.607 55.456 54.840 0.014 0.000 0.775 327 L CB -0.144 41.925 42.059 0.016 0.000 0.913 327 L HN -0.020 nan 8.230 nan 0.000 0.440 328 I N -0.889 119.693 120.570 0.020 0.000 2.439 328 I HA -0.219 3.950 4.170 -0.002 0.000 0.251 328 I C 2.551 178.686 176.117 0.030 0.000 1.139 328 I CA 0.898 62.215 61.300 0.028 0.000 1.438 328 I CB -0.206 37.809 38.000 0.025 0.000 1.085 328 I HN 0.218 nan 8.210 nan 0.000 0.427 329 A N 0.194 123.026 122.820 0.019 0.000 1.929 329 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 329 A C 1.909 179.499 177.584 0.009 0.000 1.176 329 A CA 1.406 53.452 52.037 0.015 0.000 0.628 329 A CB -0.338 18.665 19.000 0.005 0.000 0.816 329 A HN 0.301 nan 8.150 nan 0.000 0.444 330 D N -0.140 120.264 120.400 0.006 0.000 2.183 330 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 330 D C 2.029 178.329 176.300 -0.001 0.000 0.969 330 D CA 1.343 55.343 54.000 -0.001 0.000 0.842 330 D CB -0.498 40.302 40.800 -0.000 0.000 0.957 330 D HN 0.443 nan 8.370 nan 0.000 0.484 331 G N 0.864 109.672 108.800 0.014 0.000 2.422 331 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 331 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 331 G C 1.777 176.691 174.900 0.025 0.000 1.140 331 G CA 0.132 45.244 45.100 0.021 0.000 0.775 331 G HN 0.237 nan 8.290 nan 0.000 0.545 332 I N 0.192 120.785 120.570 0.038 0.000 2.235 332 I HA -0.052 4.117 4.170 -0.002 0.000 0.241 332 I C 2.637 178.703 176.117 -0.085 0.000 1.085 332 I CA 0.535 61.855 61.300 0.035 0.000 1.378 332 I CB -0.279 37.775 38.000 0.090 0.000 1.076 332 I HN 0.113 nan 8.210 nan 0.000 0.415 333 I N 1.175 121.712 120.570 -0.055 0.000 2.087 333 I HA -0.324 3.845 4.170 -0.002 0.000 0.240 333 I C 2.693 178.753 176.117 -0.095 0.000 1.054 333 I CA 2.089 63.346 61.300 -0.072 0.000 1.311 333 I CB -0.933 37.042 38.000 -0.042 0.000 1.024 333 I HN 0.296 nan 8.210 nan 0.000 0.402 334 G N -0.043 108.714 108.800 -0.072 0.000 2.440 334 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 334 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 334 G C 1.808 176.640 174.900 -0.113 0.000 1.154 334 G CA 0.919 45.975 45.100 -0.074 0.000 0.767 334 G HN 0.546 nan 8.290 nan 0.000 0.552 335 A N 0.101 122.835 122.820 -0.143 0.000 1.902 335 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 335 A C 2.628 180.012 177.584 -0.334 0.000 1.181 335 A CA 1.974 53.880 52.037 -0.218 0.000 0.623 335 A CB -0.642 18.226 19.000 -0.219 0.000 0.818 335 A HN 0.293 nan 8.150 nan 0.000 0.443 336 V N -0.126 119.563 119.914 -0.375 0.000 2.295 336 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 336 V C 3.021 178.996 176.094 -0.199 0.000 1.049 336 V CA 1.989 64.086 62.300 -0.338 0.000 1.024 336 V CB -1.437 30.221 31.823 -0.275 0.000 0.648 336 V HN 0.626 nan 8.190 nan 0.000 0.447 337 A N -0.370 122.362 122.820 -0.146 0.000 1.835 337 A HA -0.263 4.055 4.320 -0.002 0.000 0.215 337 A C 2.281 179.807 177.584 -0.096 0.000 1.199 337 A CA 2.018 53.995 52.037 -0.101 0.000 0.615 337 A CB -0.673 18.281 19.000 -0.077 0.000 0.838 337 A HN 0.575 nan 8.150 nan 0.000 0.444 338 E N -0.454 119.688 120.200 -0.097 0.000 2.021 338 E HA -0.181 4.168 4.350 -0.002 0.000 0.200 338 E C 1.839 178.385 176.600 -0.089 0.000 1.015 338 E CA 1.875 58.226 56.400 -0.083 0.000 0.824 338 E CB -0.216 29.436 29.700 -0.079 0.000 0.762 338 E HN 0.252 nan 8.360 nan 0.000 0.454 339 V N 0.260 120.103 119.914 -0.118 0.000 2.913 339 V HA -0.100 4.019 4.120 -0.002 0.000 0.260 339 V C 1.174 177.208 176.094 -0.100 0.000 1.098 339 V CA 1.074 63.309 62.300 -0.109 0.000 1.121 339 V CB -0.745 30.997 31.823 -0.134 0.000 0.714 339 V HN 0.643 nan 8.190 nan 0.000 0.487 340 G N 0.978 109.711 108.800 -0.111 0.000 2.367 340 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.295 340 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.295 340 G C -0.099 174.746 174.900 -0.092 0.000 1.019 340 G CA 0.197 45.243 45.100 -0.090 0.000 1.224 340 G HN 0.420 nan 8.290 nan 0.000 0.510 341 V N 1.270 121.106 119.914 -0.130 0.000 2.446 341 V HA 0.075 4.194 4.120 -0.002 0.000 0.276 341 V C 1.350 177.406 176.094 -0.063 0.000 1.030 341 V CA -0.031 62.203 62.300 -0.109 0.000 1.033 341 V CB 1.092 32.803 31.823 -0.188 0.000 0.993 341 V HN 0.512 nan 8.190 nan 0.000 0.477 342 N N 2.942 121.622 118.700 -0.034 0.000 2.434 342 N HA 0.067 4.805 4.740 -0.002 0.000 0.196 342 N C -0.105 175.401 175.510 -0.006 0.000 1.183 342 N CA 0.247 53.286 53.050 -0.019 0.000 0.849 342 N CB 0.285 38.766 38.487 -0.011 0.000 0.992 342 N HN 0.716 nan 8.380 nan 0.000 0.460 343 V N -3.261 116.651 119.914 -0.003 0.000 3.130 343 V HA 0.702 4.821 4.120 -0.002 0.000 0.310 343 V C -2.727 173.376 176.094 0.014 0.000 1.158 343 V CA -2.316 59.992 62.300 0.013 0.000 1.029 343 V CB 2.244 34.087 31.823 0.034 0.000 1.057 343 V HN -0.193 nan 8.190 nan 0.000 0.436 344 P HA 0.313 nan 4.420 nan 0.000 0.271 344 P C -0.841 176.486 177.300 0.045 0.000 1.216 344 P CA 0.035 63.149 63.100 0.023 0.000 0.771 344 P CB 1.473 33.186 31.700 0.021 0.000 0.864 345 V N 4.581 124.522 119.914 0.046 0.000 2.376 345 V HA 0.164 4.283 4.120 -0.002 0.000 0.287 345 V C 0.262 176.394 176.094 0.063 0.000 1.015 345 V CA -0.725 61.626 62.300 0.086 0.000 0.834 345 V CB 2.024 33.910 31.823 0.105 0.000 1.001 345 V HN 0.281 nan 8.190 nan 0.000 0.428 346 V N 6.259 126.209 119.914 0.061 0.000 2.407 346 V HA 0.473 4.592 4.120 -0.002 0.000 0.278 346 V C -0.066 176.053 176.094 0.041 0.000 1.037 346 V CA -0.390 61.934 62.300 0.040 0.000 0.900 346 V CB 1.839 33.680 31.823 0.031 0.000 0.983 346 V HN 0.586 nan 8.190 nan 0.000 0.459 347 V N 5.903 125.835 119.914 0.031 0.000 2.495 347 V HA 0.593 4.712 4.120 -0.002 0.000 0.298 347 V C -0.002 176.093 176.094 0.001 0.000 1.031 347 V CA -0.815 61.499 62.300 0.024 0.000 0.871 347 V CB 2.016 33.859 31.823 0.033 0.000 0.988 347 V HN 0.715 nan 8.190 nan 0.000 0.432 348 R N 5.096 125.590 120.500 -0.010 0.000 2.310 348 R HA 0.549 4.888 4.340 -0.002 0.000 0.316 348 R C -1.281 174.986 176.300 -0.055 0.000 1.004 348 R CA -0.369 55.711 56.100 -0.033 0.000 0.900 348 R CB 0.646 30.929 30.300 -0.029 0.000 1.152 348 R HN 0.705 nan 8.270 nan 0.000 0.513 349 L N 2.027 123.208 121.223 -0.071 0.000 2.387 349 L HA 0.567 4.906 4.340 -0.002 0.000 0.266 349 L C 0.180 176.941 176.870 -0.181 0.000 1.059 349 L CA -0.692 54.093 54.840 -0.091 0.000 0.801 349 L CB 1.306 43.331 42.059 -0.057 0.000 1.223 349 L HN 0.359 nan 8.230 nan 0.000 0.456 350 E N 0.480 120.541 120.200 -0.231 0.000 2.397 350 E HA 0.544 4.893 4.350 -0.002 0.000 0.293 350 E C -0.529 175.919 176.600 -0.254 0.000 0.930 350 E CA 0.203 56.359 56.400 -0.407 0.000 0.793 350 E CB 2.092 31.180 29.700 -1.021 0.000 1.259 350 E HN 0.780 nan 8.360 nan 0.000 0.406 351 G N 3.170 111.877 108.800 -0.155 0.000 2.255 351 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.216 351 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.216 351 G C -0.940 173.949 174.900 -0.019 0.000 1.307 351 G CA -0.940 44.144 45.100 -0.028 0.000 1.162 351 G HN 0.362 nan 8.290 nan 0.000 0.494 352 N N 2.386 121.089 118.700 0.006 0.000 2.440 352 N HA 0.319 5.058 4.740 -0.002 0.000 0.265 352 N C 0.707 176.213 175.510 -0.006 0.000 1.239 352 N CA 0.899 53.951 53.050 0.003 0.000 0.909 352 N CB 0.010 38.505 38.487 0.013 0.000 1.066 352 N HN 0.641 nan 8.380 nan 0.000 0.474 353 N N 0.326 119.020 118.700 -0.010 0.000 2.815 353 N HA -0.222 4.516 4.740 -0.002 0.000 0.249 353 N C 0.460 175.957 175.510 -0.021 0.000 1.114 353 N CA 0.746 53.789 53.050 -0.012 0.000 0.717 353 N CB -1.232 37.252 38.487 -0.006 0.000 1.074 353 N HN 0.638 nan 8.380 nan 0.000 0.555 354 A N -0.030 122.769 122.820 -0.035 0.000 2.032 354 A HA -0.176 4.142 4.320 -0.002 0.000 0.221 354 A C 2.079 179.639 177.584 -0.039 0.000 1.165 354 A CA 1.965 53.972 52.037 -0.051 0.000 0.645 354 A CB -0.085 18.867 19.000 -0.081 0.000 0.807 354 A HN 0.490 nan 8.150 nan 0.000 0.453 355 E N -1.493 118.690 120.200 -0.029 0.000 2.244 355 E HA 0.083 4.432 4.350 -0.002 0.000 0.196 355 E C 1.730 178.321 176.600 -0.016 0.000 0.939 355 E CA 0.289 56.675 56.400 -0.022 0.000 0.884 355 E CB -0.122 29.566 29.700 -0.020 0.000 0.850 355 E HN 0.416 nan 8.360 nan 0.000 0.481 356 L N 0.362 121.577 121.223 -0.013 0.000 2.189 356 L HA -0.058 4.281 4.340 -0.002 0.000 0.214 356 L C 1.740 178.605 176.870 -0.009 0.000 1.097 356 L CA 2.221 57.056 54.840 -0.009 0.000 0.764 356 L CB -0.663 41.392 42.059 -0.007 0.000 0.900 356 L HN 0.166 nan 8.230 nan 0.000 0.436 357 G N -1.680 107.113 108.800 -0.011 0.000 2.459 357 G HA2 0.025 3.984 3.960 -0.002 0.000 0.213 357 G HA3 0.025 3.984 3.960 -0.002 0.000 0.213 357 G C 1.527 176.421 174.900 -0.010 0.000 1.155 357 G CA 0.401 45.495 45.100 -0.009 0.000 0.811 357 G HN 0.575 nan 8.290 nan 0.000 0.534 358 A N 0.528 123.339 122.820 -0.015 0.000 2.015 358 A HA 0.120 4.439 4.320 -0.002 0.000 0.219 358 A C 2.074 179.651 177.584 -0.011 0.000 1.163 358 A CA 1.953 53.981 52.037 -0.014 0.000 0.646 358 A CB -0.240 18.748 19.000 -0.020 0.000 0.806 358 A HN 0.378 nan 8.150 nan 0.000 0.448 359 K N -0.068 120.325 120.400 -0.011 0.000 1.979 359 K HA -0.091 4.227 4.320 -0.002 0.000 0.213 359 K C 1.895 178.490 176.600 -0.009 0.000 1.036 359 K CA 1.262 57.543 56.287 -0.009 0.000 0.954 359 K CB -0.243 32.252 32.500 -0.009 0.000 0.743 359 K HN 0.176 nan 8.250 nan 0.000 0.443 360 K N 0.537 120.932 120.400 -0.008 0.000 2.169 360 K HA -0.261 4.058 4.320 -0.002 0.000 0.213 360 K C 2.060 178.654 176.600 -0.010 0.000 1.050 360 K CA 2.054 58.336 56.287 -0.009 0.000 0.935 360 K CB -0.464 32.031 32.500 -0.007 0.000 0.722 360 K HN 0.286 nan 8.250 nan 0.000 0.468 361 L N -0.485 120.733 121.223 -0.009 0.000 2.044 361 L HA -0.145 4.194 4.340 -0.002 0.000 0.205 361 L C 2.605 179.469 176.870 -0.010 0.000 1.075 361 L CA 1.169 56.004 54.840 -0.009 0.000 0.747 361 L CB -0.512 41.545 42.059 -0.004 0.000 0.903 361 L HN 0.182 nan 8.230 nan 0.000 0.435 362 A N -0.350 122.464 122.820 -0.009 0.000 1.929 362 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 362 A C 1.831 179.409 177.584 -0.010 0.000 1.176 362 A CA 1.685 53.717 52.037 -0.009 0.000 0.628 362 A CB -0.413 18.583 19.000 -0.007 0.000 0.816 362 A HN 0.315 nan 8.150 nan 0.000 0.444 363 D N -0.176 120.218 120.400 -0.010 0.000 2.219 363 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 363 D C 2.370 178.662 176.300 -0.013 0.000 0.970 363 D CA 1.426 55.419 54.000 -0.011 0.000 0.851 363 D CB -0.201 40.593 40.800 -0.010 0.000 0.943 363 D HN 0.554 nan 8.370 nan 0.000 0.488 364 S N -0.697 114.993 115.700 -0.016 0.000 2.399 364 S HA -0.046 4.422 4.470 -0.002 0.000 0.231 364 S C 1.974 176.561 174.600 -0.022 0.000 1.022 364 S CA 1.863 60.051 58.200 -0.020 0.000 0.983 364 S CB -0.132 63.053 63.200 -0.025 0.000 0.803 364 S HN 0.351 nan 8.310 nan 0.000 0.480 365 G N 0.942 109.730 108.800 -0.020 0.000 2.336 365 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.233 365 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.233 365 G C 0.145 175.031 174.900 -0.024 0.000 1.053 365 G CA 0.188 45.277 45.100 -0.019 0.000 0.625 365 G HN 0.618 nan 8.290 nan 0.000 0.511 366 L N 0.792 121.997 121.223 -0.031 0.000 2.483 366 L HA 0.218 4.557 4.340 -0.002 0.000 0.277 366 L C 1.239 178.090 176.870 -0.032 0.000 1.248 366 L CA 0.064 54.880 54.840 -0.039 0.000 0.825 366 L CB 0.135 42.160 42.059 -0.057 0.000 1.096 366 L HN 0.193 nan 8.230 nan 0.000 0.512 367 N N 1.957 120.637 118.700 -0.033 0.000 3.193 367 N HA 0.179 4.918 4.740 -0.002 0.000 0.312 367 N C -0.909 174.590 175.510 -0.018 0.000 1.261 367 N CA 0.203 53.240 53.050 -0.022 0.000 1.208 367 N CB -0.598 37.878 38.487 -0.019 0.000 1.471 367 N HN 0.371 nan 8.380 nan 0.000 0.548 368 I N 2.525 123.085 120.570 -0.017 0.000 2.382 368 I HA 0.246 4.415 4.170 -0.002 0.000 0.285 368 I C 0.223 176.340 176.117 0.001 0.000 1.007 368 I CA -0.891 60.405 61.300 -0.007 0.000 1.142 368 I CB 0.903 38.894 38.000 -0.016 0.000 1.289 368 I HN 0.003 nan 8.210 nan 0.000 0.453 369 I N 4.930 125.507 120.570 0.010 0.000 3.337 369 I HA 0.475 4.643 4.170 -0.002 0.000 0.246 369 I C 0.727 176.849 176.117 0.008 0.000 1.235 369 I CA -0.087 61.218 61.300 0.009 0.000 0.805 369 I CB 0.521 38.529 38.000 0.013 0.000 1.684 369 I HN 0.651 nan 8.210 nan 0.000 0.868 370 A N 1.138 123.961 122.820 0.005 0.000 2.770 370 A HA 0.718 5.037 4.320 -0.002 0.000 0.295 370 A C -0.350 177.232 177.584 -0.003 0.000 1.256 370 A CA -0.362 51.675 52.037 -0.000 0.000 0.870 370 A CB -0.343 18.654 19.000 -0.004 0.000 1.451 370 A HN 0.819 nan 8.150 nan 0.000 0.505 371 A N 1.749 124.568 122.820 -0.001 0.000 2.547 371 A HA 0.443 4.762 4.320 -0.002 0.000 0.233 371 A C 0.453 178.031 177.584 -0.010 0.000 1.067 371 A CA 0.427 52.463 52.037 -0.001 0.000 0.763 371 A CB 0.003 19.004 19.000 0.001 0.000 1.007 371 A HN 0.648 nan 8.150 nan 0.000 0.506 372 K N 1.824 122.221 120.400 -0.005 0.000 2.526 372 K HA 0.513 4.832 4.320 -0.002 0.000 0.214 372 K C 0.284 176.880 176.600 -0.007 0.000 1.088 372 K CA 0.340 56.621 56.287 -0.010 0.000 1.058 372 K CB 0.299 32.797 32.500 -0.003 0.000 1.653 372 K HN 1.492 nan 8.250 nan 0.000 0.521 373 G N 0.589 109.379 108.800 -0.018 0.000 2.498 373 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.651 373 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.651 373 G C -0.350 174.548 174.900 -0.003 0.000 1.284 373 G CA -0.778 44.316 45.100 -0.011 0.000 0.950 373 G HN 0.259 nan 8.290 nan 0.000 0.511 374 L N 0.137 121.365 121.223 0.008 0.000 2.116 374 L HA 0.202 4.541 4.340 -0.002 0.000 0.200 374 L C 3.286 180.159 176.870 0.005 0.000 1.084 374 L CA 3.163 58.007 54.840 0.006 0.000 0.766 374 L CB -0.946 41.122 42.059 0.015 0.000 0.930 374 L HN 1.112 nan 8.230 nan 0.000 0.453 375 T N -2.588 111.984 114.554 0.031 0.000 2.918 375 T HA -0.214 4.135 4.350 -0.002 0.000 0.271 375 T C 1.451 176.238 174.700 0.145 0.000 1.104 375 T CA 1.460 63.619 62.100 0.099 0.000 1.114 375 T CB -0.582 68.397 68.868 0.186 0.000 0.855 375 T HN 0.434 nan 8.240 nan 0.000 0.518 376 D N 1.979 122.425 120.400 0.078 0.000 2.107 376 D HA 0.131 4.770 4.640 -0.002 0.000 0.204 376 D C 2.414 178.748 176.300 0.056 0.000 0.978 376 D CA 1.185 55.224 54.000 0.065 0.000 0.852 376 D CB -0.701 40.120 40.800 0.035 0.000 1.008 376 D HN 0.318 nan 8.370 nan 0.000 0.458 377 A N 0.537 123.375 122.820 0.030 0.000 2.032 377 A HA -0.037 4.282 4.320 -0.002 0.000 0.221 377 A C 2.234 179.833 177.584 0.026 0.000 1.165 377 A CA 2.301 54.350 52.037 0.020 0.000 0.645 377 A CB -1.018 17.985 19.000 0.005 0.000 0.807 377 A HN 0.372 nan 8.150 nan 0.000 0.453 378 A N -0.538 122.298 122.820 0.026 0.000 1.821 378 A HA -0.198 4.121 4.320 -0.002 0.000 0.215 378 A C 2.061 179.710 177.584 0.108 0.000 1.214 378 A CA 1.602 53.648 52.037 0.015 0.000 0.608 378 A CB -0.862 18.061 19.000 -0.129 0.000 0.862 378 A HN 0.584 nan 8.150 nan 0.000 0.448 379 Q N -0.590 119.338 119.800 0.212 0.000 2.133 379 Q HA -0.296 4.042 4.340 -0.002 0.000 0.208 379 Q C 2.352 178.400 176.000 0.080 0.000 0.991 379 Q CA 2.017 57.915 55.803 0.158 0.000 0.867 379 Q CB -0.309 28.501 28.738 0.120 0.000 0.911 379 Q HN 0.742 nan 8.270 nan 0.000 0.417 380 Q N -0.108 119.729 119.800 0.062 0.000 2.061 380 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 380 Q C 2.363 178.386 176.000 0.038 0.000 0.984 380 Q CA 2.031 57.859 55.803 0.041 0.000 0.846 380 Q CB -0.206 28.551 28.738 0.031 0.000 0.902 380 Q HN 0.484 nan 8.270 nan 0.000 0.421 381 V N -2.866 117.071 119.914 0.039 0.000 2.667 381 V HA -0.108 4.010 4.120 -0.002 0.000 0.252 381 V C 2.123 178.240 176.094 0.039 0.000 1.065 381 V CA 1.043 63.364 62.300 0.036 0.000 1.083 381 V CB -0.705 31.137 31.823 0.031 0.000 0.692 381 V HN 0.070 nan 8.190 nan 0.000 0.468 382 V N 1.094 121.037 119.914 0.049 0.000 2.427 382 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 382 V C 3.045 179.163 176.094 0.041 0.000 1.051 382 V CA 2.049 64.380 62.300 0.053 0.000 1.048 382 V CB -1.154 30.717 31.823 0.080 0.000 0.666 382 V HN 0.641 nan 8.190 nan 0.000 0.456 383 A N 0.538 123.381 122.820 0.038 0.000 1.835 383 A HA -0.080 4.239 4.320 -0.002 0.000 0.215 383 A C 2.324 179.922 177.584 0.024 0.000 1.199 383 A CA 1.716 53.770 52.037 0.027 0.000 0.615 383 A CB -1.144 17.870 19.000 0.025 0.000 0.838 383 A HN 0.663 nan 8.150 nan 0.000 0.444 384 A N -0.883 121.952 122.820 0.025 0.000 2.340 384 A HA 0.243 4.562 4.320 -0.002 0.000 0.213 384 A C 0.926 178.523 177.584 0.023 0.000 1.227 384 A CA 1.505 53.555 52.037 0.023 0.000 0.707 384 A CB -1.711 17.304 19.000 0.025 0.000 0.768 384 A HN 1.324 nan 8.150 nan 0.000 0.508 385 V N 0.000 119.928 119.914 0.024 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.314 62.300 0.023 0.000 1.235 385 V CB 0.000 31.839 31.823 0.027 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556