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 2nu9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ 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 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 N N 0.640 119.134 118.700 -0.343 0.000 2.489 2 N HA 0.847 5.587 4.740 0.000 0.000 0.284 2 N C -1.441 173.649 175.510 -0.700 0.000 1.158 2 N CA -0.825 51.895 53.050 -0.549 0.000 0.965 2 N CB 1.715 39.765 38.487 -0.728 0.000 1.195 2 N HN 0.449 nan 8.380 nan 0.000 0.506 3 L N 0.680 121.559 121.223 -0.572 0.000 2.319 3 L HA 0.433 4.773 4.340 0.000 0.000 0.267 3 L C -0.024 176.615 176.870 -0.384 0.000 1.011 3 L CA -1.017 53.568 54.840 -0.425 0.000 0.818 3 L CB 1.318 43.190 42.059 -0.312 0.000 1.316 3 L HN 0.466 nan 8.230 nan 0.000 0.432 4 H N 0.928 119.897 119.070 -0.168 0.000 2.615 4 H HA 0.001 4.557 4.556 0.000 0.000 0.363 4 H C 0.551 175.738 175.328 -0.236 0.000 1.148 4 H CA 0.138 56.112 56.048 -0.124 0.000 1.401 4 H CB 1.592 31.220 29.762 -0.224 0.000 1.461 4 H HN 0.711 nan 8.280 nan 0.000 0.588 5 E N 2.608 122.843 120.200 0.059 0.000 2.070 5 E HA -0.283 4.067 4.350 0.000 0.000 0.197 5 E C 1.631 178.213 176.600 -0.030 0.000 1.004 5 E CA 1.774 58.177 56.400 0.005 0.000 0.805 5 E CB -0.302 29.444 29.700 0.077 0.000 0.744 5 E HN 0.746 nan 8.360 nan 0.000 0.451 6 Y N 0.606 120.912 120.300 0.010 0.000 2.274 6 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 6 Y C 2.040 177.902 175.900 -0.063 0.000 1.145 6 Y CA 1.571 59.653 58.100 -0.029 0.000 1.203 6 Y CB -0.635 37.812 38.460 -0.023 0.000 0.984 6 Y HN 0.050 nan 8.280 nan 0.000 0.533 7 Q N 0.741 120.114 119.800 -0.711 0.000 2.123 7 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 7 Q C 2.644 178.409 176.000 -0.392 0.000 0.966 7 Q CA 1.157 56.632 55.803 -0.547 0.000 0.845 7 Q CB -0.279 28.112 28.738 -0.579 0.000 0.907 7 Q HN 0.672 nan 8.270 nan 0.000 0.439 8 A N 1.718 124.273 122.820 -0.441 0.000 1.877 8 A HA -0.202 4.118 4.320 0.000 0.000 0.216 8 A C 1.941 178.924 177.584 -1.001 0.000 1.186 8 A CA 1.424 53.037 52.037 -0.707 0.000 0.620 8 A CB -0.283 18.360 19.000 -0.594 0.000 0.822 8 A HN 0.157 nan 8.150 nan 0.000 0.443 9 K N -0.704 119.383 120.400 -0.523 0.000 2.097 9 K HA -0.209 4.111 4.320 0.000 0.000 0.206 9 K C 2.363 178.861 176.600 -0.171 0.000 1.049 9 K CA 1.534 57.661 56.287 -0.268 0.000 0.933 9 K CB -0.171 32.311 32.500 -0.031 0.000 0.717 9 K HN 0.685 nan 8.250 nan 0.000 0.442 10 Q N 1.019 120.729 119.800 -0.150 0.000 2.135 10 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 10 Q C 2.033 177.996 176.000 -0.063 0.000 0.981 10 Q CA 1.146 56.908 55.803 -0.069 0.000 0.856 10 Q CB 0.033 28.749 28.738 -0.036 0.000 0.902 10 Q HN 0.323 nan 8.270 nan 0.000 0.425 11 L N -0.427 120.694 121.223 -0.170 0.000 2.072 11 L HA -0.122 4.218 4.340 0.000 0.000 0.205 11 L C 2.033 178.999 176.870 0.160 0.000 1.079 11 L CA 0.563 55.372 54.840 -0.051 0.000 0.752 11 L CB -0.228 41.716 42.059 -0.191 0.000 0.906 11 L HN 0.258 nan 8.230 nan 0.000 0.436 12 F N 0.014 119.986 119.950 0.036 0.000 2.171 12 F HA -0.186 4.341 4.527 0.000 0.000 0.300 12 F C 2.596 178.443 175.800 0.079 0.000 1.090 12 F CA 0.758 58.781 58.000 0.038 0.000 1.293 12 F CB -1.524 37.468 39.000 -0.013 0.000 1.013 12 F HN 0.058 nan 8.300 nan 0.000 0.486 13 A N 0.349 123.301 122.820 0.221 0.000 1.877 13 A HA -0.204 4.116 4.320 0.000 0.000 0.216 13 A C 2.403 180.049 177.584 0.104 0.000 1.186 13 A CA 1.527 53.637 52.037 0.123 0.000 0.620 13 A CB -0.767 18.266 19.000 0.056 0.000 0.822 13 A HN 0.271 nan 8.150 nan 0.000 0.443 14 R N -2.082 118.482 120.500 0.108 0.000 2.170 14 R HA -0.160 4.180 4.340 0.000 0.000 0.242 14 R C 0.634 176.902 176.300 -0.053 0.000 1.145 14 R CA 1.494 57.608 56.100 0.024 0.000 0.984 14 R CB -0.312 30.003 30.300 0.025 0.000 0.869 14 R HN 0.674 nan 8.270 nan 0.000 0.455 15 Y N -0.309 120.014 120.300 0.038 0.000 2.625 15 Y HA 0.226 4.776 4.550 0.000 0.000 0.285 15 Y C 1.113 177.018 175.900 0.008 0.000 1.168 15 Y CA 0.093 58.207 58.100 0.024 0.000 1.250 15 Y CB 0.595 39.079 38.460 0.039 0.000 1.130 15 Y HN 0.178 nan 8.280 nan 0.000 0.526 16 G N 1.344 110.203 108.800 0.100 0.000 2.323 16 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 16 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 16 G C -0.396 174.534 174.900 0.050 0.000 1.040 16 G CA 0.135 45.267 45.100 0.055 0.000 0.942 16 G HN 0.349 nan 8.290 nan 0.000 0.506 17 L N 0.738 122.006 121.223 0.076 0.000 2.325 17 L HA 0.432 4.772 4.340 0.000 0.000 0.281 17 L C -1.600 175.295 176.870 0.042 0.000 1.004 17 L CA -2.369 52.482 54.840 0.019 0.000 0.823 17 L CB 1.841 43.873 42.059 -0.044 0.000 1.236 17 L HN -0.016 nan 8.230 nan 0.000 0.415 18 P HA 0.065 nan 4.420 nan 0.000 0.261 18 P C -0.790 176.537 177.300 0.046 0.000 1.173 18 P CA 0.241 63.355 63.100 0.023 0.000 0.760 18 P CB 1.133 32.834 31.700 0.003 0.000 0.783 19 A N 4.466 127.320 122.820 0.057 0.000 2.572 19 A HA 0.726 5.046 4.320 0.000 0.000 0.295 19 A C -2.824 174.786 177.584 0.043 0.000 1.072 19 A CA -1.628 50.452 52.037 0.071 0.000 0.691 19 A CB 0.649 19.713 19.000 0.107 0.000 1.291 19 A HN 0.293 nan 8.150 nan 0.000 0.404 20 P HA 0.290 nan 4.420 nan 0.000 0.270 20 P C -0.514 176.797 177.300 0.018 0.000 1.223 20 P CA -0.276 62.844 63.100 0.034 0.000 0.785 20 P CB 0.448 32.173 31.700 0.042 0.000 0.923 21 V N 1.866 121.794 119.914 0.023 0.000 2.470 21 V HA 0.519 4.639 4.120 0.000 0.000 0.276 21 V C 0.991 177.084 176.094 -0.002 0.000 1.040 21 V CA 0.871 63.167 62.300 -0.006 0.000 1.008 21 V CB 0.005 31.855 31.823 0.045 0.000 0.990 21 V HN 0.863 nan 8.190 nan 0.000 0.477 22 G N 4.008 112.724 108.800 -0.140 0.000 2.721 22 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 22 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 22 G C -2.172 172.500 174.900 -0.380 0.000 1.383 22 G CA -0.531 44.519 45.100 -0.083 0.000 0.788 22 G HN 0.377 nan 8.290 nan 0.000 0.500 23 Y N -0.848 119.443 120.300 -0.015 0.000 2.479 23 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 23 Y C 0.311 176.143 175.900 -0.113 0.000 1.055 23 Y CA -0.743 57.325 58.100 -0.054 0.000 1.023 23 Y CB 2.413 40.839 38.460 -0.057 0.000 1.287 23 Y HN 0.813 nan 8.280 nan 0.000 0.447 24 A N 1.877 124.655 122.820 -0.069 0.000 2.301 24 A HA 0.696 5.016 4.320 0.000 0.000 0.298 24 A C -0.851 176.625 177.584 -0.180 0.000 1.185 24 A CA -0.332 51.523 52.037 -0.303 0.000 0.830 24 A CB -0.109 18.407 19.000 -0.807 0.000 1.112 24 A HN 0.803 nan 8.150 nan 0.000 0.508 25 C N 1.511 120.720 119.300 -0.153 0.000 2.455 25 C HA 0.653 5.113 4.460 0.000 0.000 0.320 25 C C 1.656 176.590 174.990 -0.093 0.000 1.226 25 C CA 0.169 59.130 59.018 -0.094 0.000 1.569 25 C CB 1.281 28.990 27.740 -0.051 0.000 2.200 25 C HN 0.960 nan 8.230 nan 0.000 0.491 26 T N -2.265 112.245 114.554 -0.073 0.000 3.001 26 T HA 0.194 4.544 4.350 0.000 0.000 0.251 26 T C 0.461 175.141 174.700 -0.034 0.000 1.040 26 T CA 0.443 62.510 62.100 -0.057 0.000 0.985 26 T CB -0.079 68.758 68.868 -0.052 0.000 1.011 26 T HN 0.840 nan 8.240 nan 0.000 0.509 27 T N -1.441 113.093 114.554 -0.033 0.000 2.903 27 T HA 0.562 4.913 4.350 0.000 0.000 0.299 27 T C -2.649 172.038 174.700 -0.022 0.000 1.093 27 T CA -1.784 60.301 62.100 -0.025 0.000 1.002 27 T CB 2.056 70.906 68.868 -0.029 0.000 1.127 27 T HN -0.340 nan 8.240 nan 0.000 0.488 28 P HA -0.052 nan 4.420 nan 0.000 0.218 28 P C 1.538 178.819 177.300 -0.032 0.000 1.148 28 P CA 0.725 63.820 63.100 -0.008 0.000 0.822 28 P CB 0.144 31.840 31.700 -0.006 0.000 0.784 29 R N 0.412 120.888 120.500 -0.040 0.000 2.075 29 R HA -0.129 4.211 4.340 0.000 0.000 0.232 29 R C 1.966 178.219 176.300 -0.078 0.000 1.126 29 R CA 1.451 57.517 56.100 -0.056 0.000 0.963 29 R CB -0.315 29.956 30.300 -0.049 0.000 0.858 29 R HN 0.202 nan 8.270 nan 0.000 0.435 30 E N 0.007 120.163 120.200 -0.073 0.000 2.106 30 E HA -0.169 4.181 4.350 0.000 0.000 0.192 30 E C 1.971 178.501 176.600 -0.118 0.000 0.984 30 E CA 1.011 57.353 56.400 -0.096 0.000 0.806 30 E CB -0.096 29.559 29.700 -0.075 0.000 0.750 30 E HN 0.448 nan 8.360 nan 0.000 0.458 31 A N 2.374 125.144 122.820 -0.083 0.000 1.865 31 A HA -0.272 4.048 4.320 0.000 0.000 0.217 31 A C 2.116 179.609 177.584 -0.151 0.000 1.191 31 A CA 1.956 53.944 52.037 -0.082 0.000 0.623 31 A CB -0.647 18.345 19.000 -0.013 0.000 0.826 31 A HN 0.405 nan 8.150 nan 0.000 0.444 32 E N -0.324 119.789 120.200 -0.145 0.000 2.150 32 E HA -0.184 4.166 4.350 0.000 0.000 0.193 32 E C 1.632 178.079 176.600 -0.254 0.000 0.985 32 E CA 1.200 57.477 56.400 -0.205 0.000 0.814 32 E CB -0.367 29.247 29.700 -0.142 0.000 0.752 32 E HN 0.740 nan 8.360 nan 0.000 0.466 33 E N 0.755 120.826 120.200 -0.214 0.000 2.274 33 E HA -0.070 4.280 4.350 0.000 0.000 0.194 33 E C 2.019 178.431 176.600 -0.315 0.000 0.996 33 E CA 0.682 56.946 56.400 -0.228 0.000 0.840 33 E CB -0.016 29.573 29.700 -0.184 0.000 0.772 33 E HN 0.421 nan 8.360 nan 0.000 0.491 34 A N 1.378 123.984 122.820 -0.356 0.000 1.930 34 A HA -0.121 4.199 4.320 0.000 0.000 0.217 34 A C 2.361 179.706 177.584 -0.399 0.000 1.175 34 A CA 1.439 53.199 52.037 -0.461 0.000 0.627 34 A CB -0.574 18.244 19.000 -0.305 0.000 0.815 34 A HN 0.309 nan 8.150 nan 0.000 0.443 35 A N -0.149 122.350 122.820 -0.535 0.000 1.869 35 A HA -0.214 4.106 4.320 0.000 0.000 0.218 35 A C 2.456 179.842 177.584 -0.330 0.000 1.203 35 A CA 2.504 54.009 52.037 -0.887 0.000 0.638 35 A CB -1.186 16.996 19.000 -1.363 0.000 0.831 35 A HN 0.485 nan 8.150 nan 0.000 0.450 36 S N -0.442 115.119 115.700 -0.232 0.000 2.399 36 S HA -0.132 4.338 4.470 0.000 0.000 0.231 36 S C 1.875 176.464 174.600 -0.018 0.000 1.022 36 S CA 1.575 59.742 58.200 -0.055 0.000 0.983 36 S CB -0.231 62.926 63.200 -0.072 0.000 0.803 36 S HN 0.628 nan 8.310 nan 0.000 0.480 37 K N 0.847 121.184 120.400 -0.105 0.000 2.097 37 K HA 0.058 4.378 4.320 0.000 0.000 0.205 37 K C 1.901 178.573 176.600 0.120 0.000 1.050 37 K CA 1.010 57.261 56.287 -0.059 0.000 0.938 37 K CB -0.251 32.053 32.500 -0.326 0.000 0.718 37 K HN 0.336 nan 8.250 nan 0.000 0.442 38 I N 0.116 120.787 120.570 0.169 0.000 2.163 38 I HA -0.166 4.004 4.170 0.000 0.000 0.240 38 I C 1.406 177.680 176.117 0.262 0.000 1.081 38 I CA 1.235 62.714 61.300 0.297 0.000 1.353 38 I CB -0.186 38.047 38.000 0.388 0.000 1.054 38 I HN 0.390 nan 8.210 nan 0.000 0.407 39 G N -0.523 108.463 108.800 0.309 0.000 2.291 39 G HA2 0.267 4.228 3.960 0.000 0.000 0.249 39 G HA3 0.267 4.228 3.960 0.000 0.000 0.249 39 G C -1.261 173.836 174.900 0.327 0.000 1.340 39 G CA -0.283 44.960 45.100 0.238 0.000 1.017 39 G HN 0.401 nan 8.290 nan 0.000 0.470 40 A N -0.011 122.892 122.820 0.139 0.000 2.354 40 A HA 0.763 5.083 4.320 0.000 0.000 0.269 40 A C 1.219 178.577 177.584 -0.377 0.000 1.109 40 A CA 1.114 53.165 52.037 0.023 0.000 0.800 40 A CB 0.304 19.284 19.000 -0.034 0.000 1.045 40 A HN 2.259 nan 8.150 nan 0.000 0.489 41 G N 1.348 109.537 108.800 -1.018 0.000 2.583 41 G HA2 0.452 4.412 3.960 0.000 0.000 0.275 41 G HA3 0.452 4.412 3.960 0.000 0.000 0.275 41 G C -1.814 172.581 174.900 -0.842 0.000 1.342 41 G CA -0.631 43.306 45.100 -1.938 0.000 1.030 41 G HN 0.696 nan 8.290 nan 0.000 0.520 42 P HA 0.187 nan 4.420 nan 0.000 0.274 42 P C -0.736 176.114 177.300 -0.749 0.000 1.256 42 P CA -0.082 62.598 63.100 -0.700 0.000 0.795 42 P CB 0.919 32.453 31.700 -0.277 0.000 1.038 43 W N -1.076 120.212 121.300 -0.019 0.000 2.799 43 W HA 0.414 5.074 4.660 0.000 0.000 0.349 43 W C -1.004 175.482 176.519 -0.055 0.000 1.100 43 W CA -0.652 56.679 57.345 -0.024 0.000 1.174 43 W CB 1.992 31.440 29.460 -0.019 0.000 1.427 43 W HN -0.043 nan 8.180 nan 0.000 0.547 44 V N 2.786 122.798 119.914 0.163 0.000 2.435 44 V HA 0.397 4.517 4.120 0.000 0.000 0.290 44 V C -0.033 176.045 176.094 -0.027 0.000 1.030 44 V CA -0.884 61.432 62.300 0.028 0.000 0.881 44 V CB 1.241 33.074 31.823 0.017 0.000 0.983 44 V HN 0.314 nan 8.190 nan 0.000 0.445 45 V N 2.485 122.276 119.914 -0.206 0.000 2.495 45 V HA 0.767 4.887 4.120 0.000 0.000 0.298 45 V C -0.670 175.212 176.094 -0.353 0.000 1.031 45 V CA -0.860 61.238 62.300 -0.337 0.000 0.871 45 V CB 1.485 32.887 31.823 -0.702 0.000 0.988 45 V HN 0.870 nan 8.190 nan 0.000 0.432 46 K N 3.733 124.085 120.400 -0.080 0.000 2.507 46 K HA 0.607 4.927 4.320 0.000 0.000 0.251 46 K C -1.054 175.603 176.600 0.095 0.000 0.943 46 K CA -0.368 55.928 56.287 0.016 0.000 0.794 46 K CB 2.054 34.559 32.500 0.008 0.000 1.188 46 K HN 0.839 nan 8.250 nan 0.000 0.428 47 C N 2.511 121.847 119.300 0.060 0.000 2.676 47 C HA 0.102 4.562 4.460 0.000 0.000 0.416 47 C C 0.139 175.114 174.990 -0.025 0.000 1.299 47 C CA -0.479 58.504 59.018 -0.058 0.000 2.048 47 C CB -0.121 27.413 27.740 -0.342 0.000 2.713 47 C HN 0.572 nan 8.230 nan 0.000 0.624 48 Q N 2.330 122.118 119.800 -0.021 0.000 2.394 48 Q HA 0.567 4.907 4.340 0.000 0.000 0.259 48 Q C -0.430 175.618 176.000 0.081 0.000 1.021 48 Q CA -0.094 55.730 55.803 0.035 0.000 0.805 48 Q CB 1.367 30.082 28.738 -0.037 0.000 1.226 48 Q HN 0.730 nan 8.270 nan 0.000 0.476 49 V N -1.150 118.879 119.914 0.192 0.000 3.078 49 V HA 0.420 4.540 4.120 0.000 0.000 0.311 49 V C 0.688 176.895 176.094 0.188 0.000 1.138 49 V CA -0.814 61.590 62.300 0.173 0.000 1.007 49 V CB 1.892 33.733 31.823 0.029 0.000 1.045 49 V HN 0.606 nan 8.190 nan 0.000 0.432 50 H N 1.757 120.815 119.070 -0.020 0.000 2.389 50 H HA 0.289 4.845 4.556 0.000 0.000 0.299 50 H C 1.576 176.849 175.328 -0.093 0.000 1.081 50 H CA 1.573 57.539 56.048 -0.136 0.000 1.345 50 H CB -0.238 29.413 29.762 -0.185 0.000 1.393 50 H HN 1.010 nan 8.280 nan 0.000 0.520 51 A N 0.758 123.603 122.820 0.043 0.000 2.448 51 A HA 0.444 4.764 4.320 0.000 0.000 0.239 51 A C 1.278 178.810 177.584 -0.088 0.000 1.080 51 A CA 0.415 52.420 52.037 -0.052 0.000 0.779 51 A CB -0.094 18.854 19.000 -0.087 0.000 1.026 51 A HN 0.425 nan 8.150 nan 0.000 0.499 52 G N -1.505 107.195 108.800 -0.168 0.000 2.557 52 G HA2 0.563 4.523 3.960 0.000 0.000 0.302 52 G HA3 0.563 4.523 3.960 0.000 0.000 0.302 52 G C 0.937 175.679 174.900 -0.264 0.000 1.311 52 G CA -0.152 44.855 45.100 -0.156 0.000 1.030 52 G HN 2.250 nan 8.290 nan 0.000 0.509 53 G N -1.143 107.587 108.800 -0.117 0.000 2.143 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 53 G C 1.266 176.161 174.900 -0.009 0.000 0.991 53 G CA 0.822 45.914 45.100 -0.013 0.000 0.689 53 G HN 0.711 nan 8.290 nan 0.000 0.522 54 R N -0.026 120.453 120.500 -0.035 0.000 2.105 54 R HA -0.064 4.276 4.340 0.000 0.000 0.239 54 R C 2.976 179.268 176.300 -0.014 0.000 1.135 54 R CA 1.763 57.834 56.100 -0.049 0.000 0.967 54 R CB -0.480 29.787 30.300 -0.054 0.000 0.861 54 R HN 0.478 nan 8.270 nan 0.000 0.442 55 G N 1.557 110.373 108.800 0.026 0.000 2.480 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 55 G C 1.126 176.069 174.900 0.071 0.000 1.200 55 G CA 0.793 45.922 45.100 0.048 0.000 0.782 55 G HN 0.263 nan 8.290 nan 0.000 0.554 56 K N 0.776 121.231 120.400 0.092 0.000 2.160 56 K HA -0.032 4.288 4.320 0.000 0.000 0.206 56 K C 2.591 179.254 176.600 0.106 0.000 1.047 56 K CA 1.090 57.441 56.287 0.108 0.000 0.930 56 K CB -0.210 32.378 32.500 0.147 0.000 0.720 56 K HN 0.295 nan 8.250 nan 0.000 0.450 57 A N 0.417 123.291 122.820 0.089 0.000 2.235 57 A HA 0.185 4.505 4.320 0.000 0.000 0.208 57 A C 1.374 179.036 177.584 0.129 0.000 1.172 57 A CA 0.757 52.850 52.037 0.093 0.000 0.786 57 A CB -0.368 18.657 19.000 0.042 0.000 0.804 57 A HN 0.425 nan 8.150 nan 0.000 0.479 58 G N -2.173 106.702 108.800 0.125 0.000 2.137 58 G HA2 -0.128 3.832 3.960 0.000 0.000 0.237 58 G HA3 -0.128 3.832 3.960 0.000 0.000 0.237 58 G C 0.935 175.945 174.900 0.183 0.000 1.002 58 G CA 0.366 45.593 45.100 0.213 0.000 0.702 58 G HN 1.297 nan 8.290 nan 0.000 0.515 59 G N -1.222 107.542 108.800 -0.060 0.000 3.042 59 G HA2 0.453 4.413 3.960 0.000 0.000 0.212 59 G HA3 0.453 4.413 3.960 0.000 0.000 0.212 59 G C 0.282 175.208 174.900 0.044 0.000 1.166 59 G CA 0.793 45.727 45.100 -0.276 0.000 0.767 59 G HN 1.008 nan 8.290 nan 0.000 0.546 60 V N 0.509 120.463 119.914 0.067 0.000 2.483 60 V HA 0.565 4.685 4.120 0.000 0.000 0.297 60 V C -0.487 175.605 176.094 -0.004 0.000 1.027 60 V CA -0.778 61.524 62.300 0.004 0.000 0.855 60 V CB 1.793 33.618 31.823 0.004 0.000 0.995 60 V HN 0.132 nan 8.190 nan 0.000 0.424 61 K N 2.889 123.202 120.400 -0.145 0.000 2.536 61 K HA 0.720 5.040 4.320 0.000 0.000 0.269 61 K C -1.768 174.753 176.600 -0.132 0.000 0.965 61 K CA -0.834 55.390 56.287 -0.105 0.000 0.860 61 K CB 3.087 35.545 32.500 -0.069 0.000 1.423 61 K HN 0.339 nan 8.250 nan 0.000 0.438 62 V N 2.796 122.682 119.914 -0.048 0.000 2.357 62 V HA 0.302 4.422 4.120 0.000 0.000 0.284 62 V C -0.129 175.969 176.094 0.007 0.000 1.018 62 V CA -0.727 61.559 62.300 -0.024 0.000 0.841 62 V CB 1.162 32.975 31.823 -0.016 0.000 0.991 62 V HN 0.568 nan 8.190 nan 0.000 0.437 63 V N 2.337 122.280 119.914 0.048 0.000 2.994 63 V HA 0.660 4.780 4.120 0.000 0.000 0.318 63 V C 0.408 176.603 176.094 0.169 0.000 1.085 63 V CA -0.640 61.724 62.300 0.107 0.000 0.998 63 V CB 2.219 34.116 31.823 0.122 0.000 1.063 63 V HN 0.615 nan 8.190 nan 0.000 0.447 64 N N 0.526 119.326 118.700 0.167 0.000 2.184 64 N HA 0.215 4.955 4.740 0.000 0.000 0.206 64 N C 0.034 175.735 175.510 0.319 0.000 1.151 64 N CA 0.730 53.873 53.050 0.154 0.000 0.878 64 N CB 0.814 39.332 38.487 0.053 0.000 1.014 64 N HN 1.012 nan 8.380 nan 0.000 0.512 65 S N -1.452 114.471 115.700 0.371 0.000 2.550 65 S HA 0.408 4.878 4.470 0.000 0.000 0.270 65 S C 0.619 175.300 174.600 0.135 0.000 1.145 65 S CA -0.744 57.641 58.200 0.307 0.000 0.852 65 S CB 2.345 65.641 63.200 0.159 0.000 1.119 65 S HN -0.122 nan 8.310 nan 0.000 0.465 66 K N 0.698 121.089 120.400 -0.015 0.000 2.103 66 K HA -0.146 4.174 4.320 0.000 0.000 0.207 66 K C 1.377 177.946 176.600 -0.053 0.000 1.048 66 K CA 1.945 58.140 56.287 -0.154 0.000 0.930 66 K CB -0.261 32.143 32.500 -0.160 0.000 0.716 66 K HN 0.611 nan 8.250 nan 0.000 0.444 67 E N 1.096 121.298 120.200 0.002 0.000 2.085 67 E HA -0.181 4.169 4.350 0.000 0.000 0.194 67 E C 1.618 178.244 176.600 0.044 0.000 0.994 67 E CA 1.388 57.800 56.400 0.019 0.000 0.801 67 E CB -0.187 29.531 29.700 0.031 0.000 0.743 67 E HN 0.251 nan 8.360 nan 0.000 0.453 68 D N -0.096 120.346 120.400 0.071 0.000 2.149 68 D HA -0.056 4.584 4.640 0.000 0.000 0.201 68 D C 2.041 178.416 176.300 0.126 0.000 0.972 68 D CA 0.603 54.666 54.000 0.105 0.000 0.835 68 D CB -0.104 40.769 40.800 0.122 0.000 0.966 68 D HN 0.193 nan 8.370 nan 0.000 0.476 69 I N 0.843 121.460 120.570 0.078 0.000 2.163 69 I HA -0.278 3.892 4.170 0.000 0.000 0.243 69 I C 2.668 178.853 176.117 0.112 0.000 1.085 69 I CA 0.981 62.322 61.300 0.067 0.000 1.347 69 I CB -0.201 37.756 38.000 -0.071 0.000 1.044 69 I HN -0.074 nan 8.210 nan 0.000 0.408 70 R N 1.288 121.817 120.500 0.048 0.000 2.091 70 R HA -0.208 4.132 4.340 0.000 0.000 0.238 70 R C 2.355 178.698 176.300 0.073 0.000 1.136 70 R CA 1.797 57.922 56.100 0.042 0.000 0.959 70 R CB -0.309 29.993 30.300 0.004 0.000 0.856 70 R HN 0.367 nan 8.270 nan 0.000 0.437 71 A N 0.248 123.121 122.820 0.087 0.000 1.902 71 A HA -0.188 4.132 4.320 0.000 0.000 0.217 71 A C 2.031 179.682 177.584 0.112 0.000 1.181 71 A CA 1.366 53.448 52.037 0.075 0.000 0.623 71 A CB -0.833 18.213 19.000 0.077 0.000 0.818 71 A HN 0.545 nan 8.150 nan 0.000 0.443 72 F N 0.952 120.942 119.950 0.066 0.000 2.102 72 F HA -0.103 4.424 4.527 0.000 0.000 0.298 72 F C 2.558 178.466 175.800 0.180 0.000 1.105 72 F CA 1.373 59.464 58.000 0.152 0.000 1.239 72 F CB -0.447 38.660 39.000 0.180 0.000 0.991 72 F HN 0.252 nan 8.300 nan 0.000 0.474 73 A N 0.045 123.023 122.820 0.264 0.000 1.908 73 A HA -0.225 4.095 4.320 0.000 0.000 0.218 73 A C 2.065 179.662 177.584 0.022 0.000 1.181 73 A CA 1.948 54.073 52.037 0.146 0.000 0.627 73 A CB -0.936 18.142 19.000 0.130 0.000 0.818 73 A HN 0.577 nan 8.150 nan 0.000 0.445 74 E N -0.550 119.645 120.200 -0.008 0.000 2.347 74 E HA -0.122 4.228 4.350 0.000 0.000 0.196 74 E C 1.742 178.266 176.600 -0.128 0.000 1.008 74 E CA 0.659 57.028 56.400 -0.052 0.000 0.852 74 E CB -0.153 29.522 29.700 -0.042 0.000 0.783 74 E HN 0.722 nan 8.360 nan 0.000 0.505 75 N N -0.656 117.912 118.700 -0.220 0.000 2.395 75 N HA -0.073 4.667 4.740 0.000 0.000 0.175 75 N C 1.005 176.154 175.510 -0.601 0.000 1.029 75 N CA 0.569 53.354 53.050 -0.442 0.000 0.897 75 N CB 0.195 38.332 38.487 -0.583 0.000 0.991 75 N HN 0.209 nan 8.380 nan 0.000 0.441 76 W N 1.064 122.190 121.300 -0.290 0.000 2.735 76 W HA 0.389 5.049 4.660 0.000 0.000 0.264 76 W C 0.333 176.762 176.519 -0.150 0.000 1.233 76 W CA -0.565 56.625 57.345 -0.259 0.000 1.408 76 W CB 0.160 29.372 29.460 -0.412 0.000 1.038 76 W HN -0.182 nan 8.180 nan 0.000 0.603 77 L N 1.736 123.011 121.223 0.087 0.000 2.584 77 L HA 0.150 4.491 4.340 0.000 0.000 0.272 77 L C 1.447 178.331 176.870 0.023 0.000 1.195 77 L CA 1.415 56.283 54.840 0.048 0.000 0.920 77 L CB -0.228 41.843 42.059 0.020 0.000 1.173 77 L HN 0.496 nan 8.230 nan 0.000 0.489 78 G N 2.334 111.152 108.800 0.031 0.000 2.284 78 G HA2 -0.243 3.717 3.960 0.000 0.000 0.230 78 G HA3 -0.243 3.717 3.960 0.000 0.000 0.230 78 G C 0.349 175.266 174.900 0.028 0.000 1.021 78 G CA -0.195 44.915 45.100 0.017 0.000 0.619 78 G HN 0.503 nan 8.290 nan 0.000 0.510 79 K N 0.536 120.968 120.400 0.053 0.000 2.127 79 K HA 0.785 5.105 4.320 0.000 0.000 0.240 79 K C 0.646 177.323 176.600 0.128 0.000 1.024 79 K CA -0.281 56.050 56.287 0.072 0.000 0.918 79 K CB 0.454 32.981 32.500 0.045 0.000 1.108 79 K HN 0.336 nan 8.250 nan 0.000 0.485 80 R N 0.725 121.303 120.500 0.130 0.000 2.387 80 R HA 0.354 4.694 4.340 0.000 0.000 0.314 80 R C -0.906 175.505 176.300 0.185 0.000 0.958 80 R CA -1.062 55.111 56.100 0.122 0.000 0.846 80 R CB 0.997 31.341 30.300 0.074 0.000 1.147 80 R HN 0.282 nan 8.270 nan 0.000 0.447 81 L N 3.353 124.658 121.223 0.136 0.000 2.350 81 L HA 0.323 4.663 4.340 0.000 0.000 0.275 81 L C -0.833 176.072 176.870 0.058 0.000 1.099 81 L CA -0.163 54.733 54.840 0.094 0.000 0.808 81 L CB 1.627 43.605 42.059 -0.134 0.000 1.149 81 L HN 0.334 nan 8.230 nan 0.000 0.442 82 V N 4.420 124.382 119.914 0.079 0.000 2.378 82 V HA 0.586 4.706 4.120 0.000 0.000 0.288 82 V C 0.187 176.303 176.094 0.036 0.000 1.016 82 V CA -0.168 62.165 62.300 0.054 0.000 0.840 82 V CB 1.352 33.220 31.823 0.075 0.000 0.994 82 V HN 0.983 nan 8.190 nan 0.000 0.431 83 T N 0.973 115.523 114.554 -0.006 0.000 2.927 83 T HA 0.447 4.797 4.350 0.000 0.000 0.286 83 T C 0.735 175.426 174.700 -0.016 0.000 1.040 83 T CA -0.412 61.668 62.100 -0.033 0.000 1.010 83 T CB 1.305 70.082 68.868 -0.153 0.000 1.177 83 T HN 0.638 nan 8.240 nan 0.000 0.546 84 Y N -0.408 119.906 120.300 0.024 0.000 2.680 84 Y HA 0.258 4.808 4.550 0.000 0.000 0.303 84 Y C 1.573 177.483 175.900 0.017 0.000 1.166 84 Y CA 0.342 58.455 58.100 0.021 0.000 1.344 84 Y CB -0.655 37.816 38.460 0.019 0.000 1.002 84 Y HN 0.620 nan 8.280 nan 0.000 0.537 85 Q N 0.981 120.588 119.800 -0.321 0.000 2.155 85 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 85 Q C -0.089 175.851 176.000 -0.100 0.000 0.819 85 Q CA 0.234 55.902 55.803 -0.226 0.000 1.032 85 Q CB 0.817 29.319 28.738 -0.394 0.000 1.151 85 Q HN 0.554 nan 8.270 nan 0.000 0.487 86 T N -2.753 111.768 114.554 -0.056 0.000 2.907 86 T HA 0.399 4.749 4.350 0.000 0.000 0.290 86 T C -0.113 174.592 174.700 0.008 0.000 1.066 86 T CA -0.939 61.149 62.100 -0.021 0.000 1.012 86 T CB 1.785 70.643 68.868 -0.018 0.000 1.184 86 T HN 0.057 nan 8.240 nan 0.000 0.522 87 D N 0.888 121.297 120.400 0.014 0.000 2.289 87 D HA 0.445 5.085 4.640 0.000 0.000 0.266 87 D C 1.730 178.048 176.300 0.030 0.000 1.243 87 D CA -0.145 53.869 54.000 0.023 0.000 1.019 87 D CB -0.239 40.575 40.800 0.023 0.000 1.126 87 D HN 0.665 nan 8.370 nan 0.000 0.541 88 A N -0.846 121.993 122.820 0.033 0.000 2.014 88 A HA -0.130 4.190 4.320 0.000 0.000 0.218 88 A C 1.775 179.382 177.584 0.039 0.000 1.163 88 A CA 0.809 52.868 52.037 0.037 0.000 0.652 88 A CB -0.733 18.288 19.000 0.035 0.000 0.808 88 A HN 0.508 nan 8.150 nan 0.000 0.449 89 N N -0.019 118.703 118.700 0.036 0.000 2.409 89 N HA 0.107 4.847 4.740 0.000 0.000 0.179 89 N C 1.240 176.775 175.510 0.040 0.000 1.032 89 N CA 1.015 54.088 53.050 0.037 0.000 0.898 89 N CB -0.285 38.223 38.487 0.035 0.000 0.971 89 N HN 0.615 nan 8.380 nan 0.000 0.441 90 G N 0.774 109.595 108.800 0.035 0.000 2.697 90 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 90 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 90 G C -0.804 174.111 174.900 0.026 0.000 1.346 90 G CA -0.395 44.724 45.100 0.032 0.000 0.887 90 G HN 0.329 nan 8.290 nan 0.000 0.569 91 Q N 0.668 120.480 119.800 0.020 0.000 2.377 91 Q HA 0.544 4.884 4.340 0.000 0.000 0.271 91 Q C -2.376 173.637 176.000 0.022 0.000 1.077 91 Q CA -1.802 54.008 55.803 0.011 0.000 0.820 91 Q CB 2.975 31.708 28.738 -0.010 0.000 1.347 91 Q HN 0.573 nan 8.270 nan 0.000 0.444 92 P HA 0.011 nan 4.420 nan 0.000 0.271 92 P C -0.714 176.599 177.300 0.021 0.000 1.216 92 P CA -0.012 63.104 63.100 0.028 0.000 0.771 92 P CB 0.769 32.480 31.700 0.019 0.000 0.864 93 V N 4.822 124.758 119.914 0.037 0.000 2.294 93 V HA 0.189 4.309 4.120 0.000 0.000 0.272 93 V C 0.982 177.081 176.094 0.009 0.000 1.027 93 V CA -0.004 62.307 62.300 0.018 0.000 0.823 93 V CB -0.107 31.745 31.823 0.049 0.000 1.030 93 V HN 0.509 nan 8.190 nan 0.000 0.457 94 N N 3.420 122.103 118.700 -0.028 0.000 2.187 94 N HA 0.239 4.979 4.740 0.000 0.000 0.212 94 N C -0.009 175.461 175.510 -0.067 0.000 1.152 94 N CA -0.133 52.898 53.050 -0.032 0.000 0.872 94 N CB 0.703 39.176 38.487 -0.024 0.000 1.025 94 N HN 0.633 nan 8.380 nan 0.000 0.514 95 Q N 0.712 120.456 119.800 -0.093 0.000 2.295 95 Q HA 0.399 4.739 4.340 0.000 0.000 0.268 95 Q C -1.796 174.152 176.000 -0.088 0.000 1.010 95 Q CA -0.461 55.257 55.803 -0.141 0.000 0.856 95 Q CB 2.090 30.669 28.738 -0.266 0.000 1.349 95 Q HN 0.028 nan 8.270 nan 0.000 0.412 96 I N 3.544 124.082 120.570 -0.053 0.000 2.362 96 I HA 0.297 4.467 4.170 0.000 0.000 0.289 96 I C -0.794 175.315 176.117 -0.013 0.000 0.994 96 I CA -0.827 60.496 61.300 0.038 0.000 1.158 96 I CB 1.238 39.325 38.000 0.145 0.000 1.315 96 I HN 0.573 nan 8.210 nan 0.000 0.451 97 L N 8.742 129.968 121.223 0.005 0.000 2.281 97 L HA 0.451 4.791 4.340 0.000 0.000 0.285 97 L C -0.588 176.299 176.870 0.028 0.000 1.074 97 L CA 0.012 54.852 54.840 0.001 0.000 0.817 97 L CB 1.183 43.266 42.059 0.040 0.000 1.168 97 L HN 0.297 nan 8.230 nan 0.000 0.434 98 V N 6.161 126.105 119.914 0.050 0.000 2.378 98 V HA 0.547 4.667 4.120 0.000 0.000 0.288 98 V C -0.230 175.942 176.094 0.131 0.000 1.016 98 V CA -0.515 61.825 62.300 0.067 0.000 0.840 98 V CB 1.106 32.947 31.823 0.029 0.000 0.994 98 V HN 0.910 nan 8.190 nan 0.000 0.431 99 E N 3.845 124.127 120.200 0.136 0.000 2.433 99 E HA 0.864 5.214 4.350 0.000 0.000 0.273 99 E C -0.576 176.148 176.600 0.207 0.000 0.950 99 E CA -1.196 55.300 56.400 0.160 0.000 0.796 99 E CB 2.152 31.907 29.700 0.091 0.000 1.330 99 E HN 0.606 nan 8.360 nan 0.000 0.455 100 A N 0.835 123.765 122.820 0.182 0.000 2.462 100 A HA 0.516 4.836 4.320 0.000 0.000 0.243 100 A C 0.370 177.985 177.584 0.051 0.000 1.076 100 A CA 0.212 52.330 52.037 0.135 0.000 0.773 100 A CB 0.078 19.139 19.000 0.103 0.000 1.010 100 A HN 0.704 nan 8.150 nan 0.000 0.493 101 A N 2.001 124.810 122.820 -0.018 0.000 2.406 101 A HA 0.571 4.891 4.320 0.000 0.000 0.243 101 A C 0.539 178.110 177.584 -0.023 0.000 1.082 101 A CA 0.280 52.297 52.037 -0.034 0.000 0.786 101 A CB -0.018 18.927 19.000 -0.091 0.000 1.029 101 A HN 0.902 nan 8.150 nan 0.000 0.495 102 T N 1.397 115.943 114.554 -0.013 0.000 2.861 102 T HA 0.377 4.727 4.350 0.000 0.000 0.287 102 T C -1.179 173.515 174.700 -0.009 0.000 1.003 102 T CA -0.519 61.578 62.100 -0.006 0.000 0.977 102 T CB 1.206 70.079 68.868 0.008 0.000 0.996 102 T HN 0.564 nan 8.240 nan 0.000 0.448 103 D N 3.111 123.506 120.400 -0.009 0.000 2.435 103 D HA 0.221 4.861 4.640 0.000 0.000 0.230 103 D C 0.293 176.593 176.300 0.000 0.000 1.215 103 D CA -0.030 53.965 54.000 -0.008 0.000 0.947 103 D CB 0.387 41.180 40.800 -0.011 0.000 1.048 103 D HN 0.459 nan 8.370 nan 0.000 0.512 104 I N 1.585 122.157 120.570 0.004 0.000 2.533 104 I HA 0.058 4.228 4.170 0.000 0.000 0.284 104 I C 1.361 177.484 176.117 0.011 0.000 1.109 104 I CA -0.143 61.163 61.300 0.010 0.000 1.412 104 I CB 1.355 39.364 38.000 0.014 0.000 1.396 104 I HN 0.296 nan 8.210 nan 0.000 0.543 105 A N 6.436 129.265 122.820 0.014 0.000 1.963 105 A HA 0.212 4.532 4.320 0.000 0.000 0.207 105 A C 0.801 178.396 177.584 0.018 0.000 1.243 105 A CA 0.603 52.648 52.037 0.014 0.000 0.728 105 A CB 0.413 19.420 19.000 0.013 0.000 0.895 105 A HN 0.708 nan 8.150 nan 0.000 0.467 106 K N 0.089 120.503 120.400 0.023 0.000 2.568 106 K HA 0.379 4.700 4.320 0.000 0.000 0.273 106 K C -1.916 174.707 176.600 0.037 0.000 0.951 106 K CA -0.436 55.869 56.287 0.029 0.000 0.854 106 K CB 1.529 34.045 32.500 0.028 0.000 1.424 106 K HN 0.271 nan 8.250 nan 0.000 0.427 107 E N 3.879 124.106 120.200 0.044 0.000 2.145 107 E HA 0.356 4.706 4.350 0.000 0.000 0.270 107 E C -0.653 175.992 176.600 0.075 0.000 0.906 107 E CA -0.609 55.824 56.400 0.056 0.000 0.761 107 E CB 1.577 31.310 29.700 0.056 0.000 1.116 107 E HN 0.326 nan 8.360 nan 0.000 0.408 108 L N 1.965 123.242 121.223 0.090 0.000 2.298 108 L HA 0.576 4.916 4.340 0.000 0.000 0.268 108 L C -0.883 176.086 176.870 0.164 0.000 1.010 108 L CA -1.316 53.601 54.840 0.128 0.000 0.812 108 L CB 0.928 43.071 42.059 0.140 0.000 1.331 108 L HN 0.517 nan 8.230 nan 0.000 0.450 109 Y N 1.277 121.625 120.300 0.081 0.000 2.391 109 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 109 Y C -1.555 174.410 175.900 0.109 0.000 0.965 109 Y CA -1.000 57.144 58.100 0.073 0.000 1.067 109 Y CB 1.733 40.221 38.460 0.047 0.000 1.199 109 Y HN 0.352 nan 8.280 nan 0.000 0.450 110 L N 6.065 127.008 121.223 -0.468 0.000 2.439 110 L HA 0.945 5.285 4.340 0.000 0.000 0.270 110 L C -0.783 175.856 176.870 -0.385 0.000 0.972 110 L CA -0.079 54.663 54.840 -0.162 0.000 0.836 110 L CB 1.775 43.808 42.059 -0.044 0.000 1.255 110 L HN 0.804 nan 8.230 nan 0.000 0.404 111 G N 2.784 111.550 108.800 -0.058 0.000 2.766 111 G HA2 0.956 4.916 3.960 0.000 0.000 0.288 111 G HA3 0.956 4.916 3.960 0.000 0.000 0.288 111 G C -1.963 172.838 174.900 -0.164 0.000 1.408 111 G CA -0.263 44.793 45.100 -0.073 0.000 0.852 111 G HN 1.095 nan 8.290 nan 0.000 0.487 112 A N -1.180 121.481 122.820 -0.264 0.000 2.577 112 A HA 0.868 5.188 4.320 0.000 0.000 0.297 112 A C -0.653 176.828 177.584 -0.171 0.000 1.060 112 A CA 0.068 51.769 52.037 -0.561 0.000 0.697 112 A CB 1.209 19.294 19.000 -1.524 0.000 1.281 112 A HN 2.280 nan 8.150 nan 0.000 0.402 113 V N -1.600 118.201 119.914 -0.187 0.000 3.203 113 V HA 0.868 4.988 4.120 0.000 0.000 0.305 113 V C -0.925 175.143 176.094 -0.045 0.000 1.361 113 V CA -0.902 61.412 62.300 0.024 0.000 1.066 113 V CB 1.464 33.301 31.823 0.022 0.000 1.085 113 V HN 1.029 nan 8.190 nan 0.000 0.456 114 V N 1.824 121.780 119.914 0.070 0.000 2.304 114 V HA 0.341 4.461 4.120 0.000 0.000 0.269 114 V C -0.225 175.876 176.094 0.011 0.000 1.036 114 V CA 0.160 62.479 62.300 0.033 0.000 0.840 114 V CB 0.504 32.389 31.823 0.102 0.000 1.036 114 V HN 1.018 nan 8.190 nan 0.000 0.466 115 D N 4.487 124.880 120.400 -0.012 0.000 2.348 115 D HA 0.083 4.723 4.640 0.000 0.000 0.259 115 D C 1.477 177.780 176.300 0.005 0.000 1.296 115 D CA 0.087 54.084 54.000 -0.004 0.000 0.931 115 D CB 0.583 41.380 40.800 -0.006 0.000 1.067 115 D HN 0.349 nan 8.370 nan 0.000 0.503 116 R N 2.301 122.806 120.500 0.007 0.000 2.159 116 R HA -0.130 4.210 4.340 0.000 0.000 0.237 116 R C 1.829 178.133 176.300 0.008 0.000 1.131 116 R CA 0.784 56.889 56.100 0.009 0.000 0.982 116 R CB -0.198 30.106 30.300 0.007 0.000 0.868 116 R HN 0.392 nan 8.270 nan 0.000 0.453 117 S N 0.442 116.145 115.700 0.006 0.000 2.357 117 S HA -0.092 4.378 4.470 0.000 0.000 0.221 117 S C 1.873 176.478 174.600 0.009 0.000 1.031 117 S CA 1.640 59.843 58.200 0.006 0.000 0.982 117 S CB 0.030 63.233 63.200 0.005 0.000 0.853 117 S HN 0.474 nan 8.310 nan 0.000 0.458 118 S N 0.117 115.823 115.700 0.010 0.000 2.556 118 S HA 0.308 4.778 4.470 0.000 0.000 0.216 118 S C 0.456 175.065 174.600 0.014 0.000 0.970 118 S CA -0.257 57.951 58.200 0.013 0.000 0.912 118 S CB -0.285 62.925 63.200 0.015 0.000 0.790 118 S HN 0.551 nan 8.310 nan 0.000 0.504 119 R N 0.931 121.438 120.500 0.012 0.000 3.336 119 R HA -0.100 4.240 4.340 0.000 0.000 0.260 119 R C -0.768 175.541 176.300 0.014 0.000 1.032 119 R CA 0.491 56.600 56.100 0.015 0.000 0.693 119 R CB -1.424 28.886 30.300 0.017 0.000 1.134 119 R HN 0.398 nan 8.270 nan 0.000 0.433 120 R N -0.653 119.851 120.500 0.006 0.000 2.799 120 R HA 0.445 4.785 4.340 0.000 0.000 0.270 120 R C -0.486 175.791 176.300 -0.037 0.000 1.010 120 R CA -1.048 55.050 56.100 -0.002 0.000 0.916 120 R CB 1.530 31.836 30.300 0.010 0.000 1.228 120 R HN -0.041 nan 8.270 nan 0.000 0.469 121 V N 1.960 121.827 119.914 -0.078 0.000 2.461 121 V HA 0.285 4.405 4.120 0.000 0.000 0.275 121 V C -0.069 175.938 176.094 -0.144 0.000 1.047 121 V CA -0.359 61.803 62.300 -0.231 0.000 0.955 121 V CB 1.474 33.049 31.823 -0.414 0.000 0.988 121 V HN 0.351 nan 8.190 nan 0.000 0.471 122 V N 5.972 125.778 119.914 -0.179 0.000 2.540 122 V HA 0.502 4.622 4.120 0.000 0.000 0.302 122 V C -0.630 175.413 176.094 -0.085 0.000 1.035 122 V CA -0.643 61.636 62.300 -0.036 0.000 0.873 122 V CB 1.761 33.579 31.823 -0.008 0.000 0.992 122 V HN 0.627 nan 8.190 nan 0.000 0.428 123 F N 4.426 124.381 119.950 0.009 0.000 2.421 123 F HA 0.697 5.224 4.527 0.000 0.000 0.337 123 F C 0.343 176.203 175.800 0.100 0.000 1.105 123 F CA -0.425 57.620 58.000 0.075 0.000 1.049 123 F CB 1.724 40.842 39.000 0.195 0.000 1.139 123 F HN 0.269 nan 8.300 nan 0.000 0.479 124 M N 3.468 123.232 119.600 0.273 0.000 2.383 124 M HA 0.727 5.207 4.480 0.000 0.000 0.325 124 M C -0.760 175.750 176.300 0.350 0.000 1.092 124 M CA -0.622 54.830 55.300 0.253 0.000 0.961 124 M CB 2.176 34.894 32.600 0.197 0.000 1.672 124 M HN 0.604 nan 8.290 nan 0.000 0.438 125 A N 1.769 124.770 122.820 0.302 0.000 2.401 125 A HA 0.935 5.255 4.320 0.000 0.000 0.310 125 A C -0.930 176.803 177.584 0.249 0.000 1.075 125 A CA -0.639 51.601 52.037 0.338 0.000 0.746 125 A CB 2.015 21.209 19.000 0.323 0.000 1.277 125 A HN 0.717 nan 8.150 nan 0.000 0.425 126 S N -0.734 115.115 115.700 0.249 0.000 2.570 126 S HA 0.555 5.025 4.470 0.000 0.000 0.270 126 S C 0.634 175.311 174.600 0.129 0.000 1.149 126 S CA 0.343 58.617 58.200 0.123 0.000 0.837 126 S CB 1.283 64.490 63.200 0.012 0.000 1.124 126 S HN 1.471 nan 8.310 nan 0.000 0.465 127 T N -0.099 114.498 114.554 0.071 0.000 3.129 127 T HA 0.245 4.595 4.350 0.000 0.000 0.251 127 T C 0.118 174.847 174.700 0.049 0.000 1.117 127 T CA 0.182 62.319 62.100 0.061 0.000 1.034 127 T CB -0.132 68.760 68.868 0.041 0.000 0.968 127 T HN 0.483 nan 8.240 nan 0.000 0.526 128 E N 2.444 122.663 120.200 0.032 0.000 2.325 128 E HA 0.339 4.689 4.350 0.000 0.000 0.295 128 E C 0.809 177.449 176.600 0.066 0.000 1.461 128 E CA -0.304 56.107 56.400 0.019 0.000 1.698 128 E CB -0.042 29.635 29.700 -0.038 0.000 1.496 128 E HN 0.613 nan 8.360 nan 0.000 0.474 129 G N -0.620 108.243 108.800 0.105 0.000 2.606 129 G HA2 0.337 4.298 3.960 0.000 0.000 0.252 129 G HA3 0.337 4.298 3.960 0.000 0.000 0.252 129 G C 0.952 175.915 174.900 0.106 0.000 1.206 129 G CA 0.046 45.233 45.100 0.145 0.000 0.861 129 G HN 0.391 nan 8.290 nan 0.000 0.561 130 G N -1.891 106.982 108.800 0.123 0.000 2.160 130 G HA2 -0.048 3.912 3.960 0.000 0.000 0.251 130 G HA3 -0.048 3.912 3.960 0.000 0.000 0.251 130 G C 0.036 174.984 174.900 0.080 0.000 1.008 130 G CA 0.470 45.626 45.100 0.092 0.000 0.724 130 G HN 1.388 nan 8.290 nan 0.000 0.514 131 V N -0.696 119.268 119.914 0.084 0.000 3.007 131 V HA 0.405 4.525 4.120 0.000 0.000 0.311 131 V C 0.312 176.429 176.094 0.039 0.000 1.120 131 V CA -1.255 61.071 62.300 0.045 0.000 0.980 131 V CB 2.043 33.872 31.823 0.009 0.000 1.033 131 V HN 0.324 nan 8.190 nan 0.000 0.429 132 E N 1.803 122.015 120.200 0.020 0.000 2.341 132 E HA -0.009 4.341 4.350 0.000 0.000 0.256 132 E C 0.766 177.330 176.600 -0.061 0.000 1.125 132 E CA -0.084 56.323 56.400 0.012 0.000 0.939 132 E CB 0.583 30.283 29.700 0.000 0.000 0.991 132 E HN 0.539 nan 8.360 nan 0.000 0.458 133 I N 4.241 124.733 120.570 -0.130 0.000 2.236 133 I HA -0.348 3.822 4.170 0.000 0.000 0.249 133 I C 1.676 177.671 176.117 -0.203 0.000 1.102 133 I CA 1.714 62.826 61.300 -0.313 0.000 1.365 133 I CB -0.096 37.489 38.000 -0.691 0.000 1.051 133 I HN 0.553 nan 8.210 nan 0.000 0.420 134 E N -0.107 120.022 120.200 -0.119 0.000 2.130 134 E HA -0.287 4.063 4.350 0.000 0.000 0.196 134 E C 2.159 178.712 176.600 -0.080 0.000 0.998 134 E CA 1.522 57.872 56.400 -0.083 0.000 0.806 134 E CB -0.229 29.444 29.700 -0.044 0.000 0.738 134 E HN 0.543 nan 8.360 nan 0.000 0.459 135 K N 0.501 120.856 120.400 -0.075 0.000 2.025 135 K HA -0.095 4.225 4.320 0.000 0.000 0.207 135 K C 2.260 178.815 176.600 -0.076 0.000 1.049 135 K CA 1.219 57.466 56.287 -0.066 0.000 0.933 135 K CB -0.119 32.347 32.500 -0.057 0.000 0.714 135 K HN -0.023 nan 8.250 nan 0.000 0.438 136 V N 1.747 121.600 119.914 -0.102 0.000 2.332 136 V HA -0.309 3.811 4.120 0.000 0.000 0.248 136 V C 2.396 178.417 176.094 -0.121 0.000 1.055 136 V CA 2.070 64.299 62.300 -0.119 0.000 1.038 136 V CB -0.947 30.779 31.823 -0.160 0.000 0.651 136 V HN 0.362 nan 8.190 nan 0.000 0.450 137 A N 1.301 124.047 122.820 -0.124 0.000 1.841 137 A HA -0.285 4.036 4.320 0.000 0.000 0.216 137 A C 2.275 179.820 177.584 -0.065 0.000 1.199 137 A CA 2.090 54.065 52.037 -0.103 0.000 0.621 137 A CB -0.691 18.250 19.000 -0.098 0.000 0.835 137 A HN 0.771 nan 8.150 nan 0.000 0.445 138 E N -0.313 119.855 120.200 -0.053 0.000 2.204 138 E HA -0.202 4.148 4.350 0.000 0.000 0.195 138 E C 1.625 178.211 176.600 -0.022 0.000 0.990 138 E CA 1.410 57.790 56.400 -0.033 0.000 0.821 138 E CB -0.257 29.424 29.700 -0.031 0.000 0.750 138 E HN 0.790 nan 8.360 nan 0.000 0.477 139 E N 0.647 120.830 120.200 -0.028 0.000 2.065 139 E HA -0.012 4.338 4.350 0.000 0.000 0.191 139 E C 0.580 177.188 176.600 0.014 0.000 0.960 139 E CA 1.354 57.748 56.400 -0.011 0.000 0.824 139 E CB 0.468 30.156 29.700 -0.020 0.000 0.793 139 E HN 0.296 nan 8.360 nan 0.000 0.459 140 T N -0.361 114.181 114.554 -0.021 0.000 3.427 140 T HA 0.216 4.566 4.350 0.000 0.000 0.306 140 T C -2.168 172.446 174.700 -0.144 0.000 1.733 140 T CA -1.654 60.430 62.100 -0.028 0.000 1.599 140 T CB 1.027 69.811 68.868 -0.140 0.000 0.964 140 T HN -0.104 nan 8.240 nan 0.000 0.701 141 P HA -0.239 nan 4.420 nan 0.000 0.217 141 P C 1.449 178.693 177.300 -0.093 0.000 1.148 141 P CA 1.448 64.518 63.100 -0.050 0.000 0.828 141 P CB -0.191 31.516 31.700 0.012 0.000 0.783 142 H N -0.729 118.293 119.070 -0.081 0.000 2.567 142 H HA 0.082 4.638 4.556 0.000 0.000 0.276 142 H C 1.521 176.758 175.328 -0.151 0.000 1.016 142 H CA 0.362 56.363 56.048 -0.079 0.000 1.186 142 H CB -1.073 28.674 29.762 -0.025 0.000 1.351 142 H HN 0.222 nan 8.280 nan 0.000 0.605 143 L N 0.640 121.497 121.223 -0.610 0.000 2.607 143 L HA 0.299 4.639 4.340 0.000 0.000 0.228 143 L C 0.451 176.989 176.870 -0.553 0.000 1.123 143 L CA 0.027 54.557 54.840 -0.516 0.000 0.890 143 L CB 0.405 42.207 42.059 -0.428 0.000 1.103 143 L HN 0.092 nan 8.230 nan 0.000 0.468 144 I N 0.161 120.408 120.570 -0.538 0.000 2.339 144 I HA 0.243 4.413 4.170 0.000 0.000 0.290 144 I C -0.411 175.406 176.117 -0.501 0.000 0.994 144 I CA -0.449 60.601 61.300 -0.417 0.000 1.191 144 I CB 1.046 38.908 38.000 -0.231 0.000 1.343 144 I HN 0.039 nan 8.210 nan 0.000 0.458 145 H N 6.098 125.173 119.070 0.009 0.000 2.469 145 H HA 0.577 5.133 4.556 0.000 0.000 0.342 145 H C -0.812 174.543 175.328 0.045 0.000 1.115 145 H CA -0.799 55.260 56.048 0.018 0.000 1.204 145 H CB 1.985 31.748 29.762 0.002 0.000 1.492 145 H HN 0.451 nan 8.280 nan 0.000 0.499 146 K N 1.201 121.692 120.400 0.152 0.000 2.443 146 K HA 0.628 4.948 4.320 0.000 0.000 0.251 146 K C -0.849 175.809 176.600 0.095 0.000 0.972 146 K CA -1.071 55.289 56.287 0.121 0.000 0.833 146 K CB 3.193 35.743 32.500 0.084 0.000 1.317 146 K HN 0.389 nan 8.250 nan 0.000 0.441 147 V N -2.380 117.597 119.914 0.105 0.000 3.012 147 V HA 0.874 4.994 4.120 0.000 0.000 0.307 147 V C -1.338 174.827 176.094 0.119 0.000 1.166 147 V CA -1.016 61.325 62.300 0.068 0.000 0.974 147 V CB 1.640 33.438 31.823 -0.043 0.000 1.040 147 V HN 0.876 nan 8.190 nan 0.000 0.428 148 A N 4.472 127.345 122.820 0.089 0.000 2.318 148 A HA 0.860 5.180 4.320 0.000 0.000 0.324 148 A C -0.389 177.247 177.584 0.086 0.000 1.170 148 A CA -0.847 51.243 52.037 0.088 0.000 0.810 148 A CB 1.022 20.056 19.000 0.057 0.000 1.198 148 A HN 1.075 nan 8.150 nan 0.000 0.484 149 L N 2.126 123.402 121.223 0.087 0.000 2.410 149 L HA 0.145 4.485 4.340 0.000 0.000 0.273 149 L C 0.142 177.039 176.870 0.045 0.000 1.152 149 L CA -0.434 54.444 54.840 0.063 0.000 0.855 149 L CB 0.470 42.551 42.059 0.037 0.000 1.129 149 L HN 0.665 nan 8.230 nan 0.000 0.463 150 D N 5.256 125.686 120.400 0.050 0.000 2.325 150 D HA 0.134 4.774 4.640 0.000 0.000 0.251 150 D C -1.634 174.690 176.300 0.041 0.000 1.196 150 D CA -1.855 52.176 54.000 0.053 0.000 0.866 150 D CB 1.832 42.675 40.800 0.072 0.000 1.101 150 D HN 0.228 nan 8.370 nan 0.000 0.476 151 P HA -0.132 nan 4.420 nan 0.000 0.218 151 P C 1.379 178.699 177.300 0.033 0.000 1.148 151 P CA 0.440 63.560 63.100 0.033 0.000 0.822 151 P CB 0.261 31.980 31.700 0.031 0.000 0.784 152 L N -0.749 120.496 121.223 0.036 0.000 2.240 152 L HA 0.015 4.355 4.340 0.000 0.000 0.211 152 L C 1.739 178.631 176.870 0.037 0.000 1.106 152 L CA 2.267 57.127 54.840 0.034 0.000 0.793 152 L CB -1.200 40.880 42.059 0.035 0.000 0.927 152 L HN 0.040 nan 8.230 nan 0.000 0.446 153 T N -4.145 110.435 114.554 0.043 0.000 2.959 153 T HA 0.553 4.903 4.350 0.000 0.000 0.254 153 T C 0.974 175.696 174.700 0.036 0.000 1.003 153 T CA 0.234 62.361 62.100 0.046 0.000 0.950 153 T CB -0.133 68.775 68.868 0.067 0.000 1.090 153 T HN 0.696 nan 8.240 nan 0.000 0.503 154 G N 2.820 111.638 108.800 0.029 0.000 2.829 154 G HA2 -0.014 3.946 3.960 0.000 0.000 0.628 154 G HA3 -0.014 3.946 3.960 0.000 0.000 0.628 154 G C -2.848 172.049 174.900 -0.004 0.000 1.412 154 G CA -0.614 44.491 45.100 0.009 0.000 0.864 154 G HN 0.484 nan 8.290 nan 0.000 0.544 155 P HA 0.327 nan 4.420 nan 0.000 0.267 155 P C -0.351 176.934 177.300 -0.025 0.000 1.200 155 P CA 0.312 63.363 63.100 -0.081 0.000 0.772 155 P CB 0.597 32.110 31.700 -0.312 0.000 0.855 156 M N 3.239 122.842 119.600 0.004 0.000 2.464 156 M HA 0.292 4.772 4.480 0.000 0.000 0.308 156 M C -1.833 174.456 176.300 -0.020 0.000 1.127 156 M CA -2.814 52.484 55.300 -0.004 0.000 0.913 156 M CB 1.420 34.033 32.600 0.023 0.000 1.689 156 M HN 0.048 nan 8.290 nan 0.000 0.445 157 P HA -0.203 nan 4.420 nan 0.000 0.216 157 P C 1.400 178.697 177.300 -0.004 0.000 1.157 157 P CA 1.810 64.944 63.100 0.057 0.000 0.880 157 P CB -0.370 31.378 31.700 0.081 0.000 0.791 158 Y N 0.108 120.428 120.300 0.033 0.000 2.298 158 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 158 Y C 1.861 177.732 175.900 -0.049 0.000 1.164 158 Y CA 1.192 59.299 58.100 0.011 0.000 1.229 158 Y CB -1.728 36.743 38.460 0.019 0.000 0.977 158 Y HN 0.083 nan 8.280 nan 0.000 0.538 159 Q N 0.428 119.730 119.800 -0.831 0.000 2.137 159 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 159 Q C 2.592 178.109 176.000 -0.805 0.000 0.960 159 Q CA 0.961 56.291 55.803 -0.790 0.000 0.847 159 Q CB -0.365 27.906 28.738 -0.778 0.000 0.915 159 Q HN 0.689 nan 8.270 nan 0.000 0.448 160 G N 0.944 109.284 108.800 -0.768 0.000 2.408 160 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 160 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 160 G C 1.430 176.187 174.900 -0.238 0.000 1.150 160 G CA 0.218 44.955 45.100 -0.605 0.000 0.776 160 G HN 0.134 nan 8.290 nan 0.000 0.542 161 R N 0.067 120.452 120.500 -0.190 0.000 2.081 161 R HA -0.032 4.309 4.340 0.000 0.000 0.235 161 R C 2.447 178.630 176.300 -0.195 0.000 1.131 161 R CA 1.304 57.275 56.100 -0.216 0.000 0.960 161 R CB -0.314 29.988 30.300 0.002 0.000 0.856 161 R HN 0.514 nan 8.270 nan 0.000 0.436 162 E N 0.920 121.077 120.200 -0.072 0.000 2.070 162 E HA -0.229 4.121 4.350 0.000 0.000 0.197 162 E C 1.979 178.487 176.600 -0.154 0.000 1.004 162 E CA 1.300 57.693 56.400 -0.013 0.000 0.805 162 E CB -0.045 29.643 29.700 -0.020 0.000 0.744 162 E HN 0.270 nan 8.360 nan 0.000 0.451 163 L N 0.268 121.327 121.223 -0.273 0.000 2.017 163 L HA -0.177 4.163 4.340 0.000 0.000 0.208 163 L C 2.751 179.250 176.870 -0.618 0.000 1.073 163 L CA 1.049 55.687 54.840 -0.336 0.000 0.745 163 L CB -0.615 41.331 42.059 -0.189 0.000 0.894 163 L HN 0.232 nan 8.230 nan 0.000 0.432 164 A N 0.248 122.540 122.820 -0.880 0.000 1.892 164 A HA -0.244 4.076 4.320 0.000 0.000 0.218 164 A C 2.023 179.244 177.584 -0.604 0.000 1.188 164 A CA 1.847 53.268 52.037 -1.026 0.000 0.631 164 A CB -0.891 17.587 19.000 -0.870 0.000 0.822 164 A HN 0.301 nan 8.150 nan 0.000 0.447 165 F N 0.125 119.895 119.950 -0.300 0.000 2.171 165 F HA -0.071 4.456 4.527 0.000 0.000 0.300 165 F C 2.268 177.923 175.800 -0.242 0.000 1.090 165 F CA 1.512 59.383 58.000 -0.215 0.000 1.293 165 F CB -0.339 38.567 39.000 -0.156 0.000 1.013 165 F HN 0.155 nan 8.300 nan 0.000 0.486 166 K N 0.010 120.315 120.400 -0.159 0.000 2.283 166 K HA -0.046 4.274 4.320 0.000 0.000 0.202 166 K C 1.718 178.153 176.600 -0.275 0.000 1.048 166 K CA 0.766 56.844 56.287 -0.347 0.000 0.948 166 K CB -0.256 31.790 32.500 -0.756 0.000 0.742 166 K HN 0.310 nan 8.250 nan 0.000 0.458 167 L N -0.207 120.877 121.223 -0.231 0.000 2.591 167 L HA 0.079 4.419 4.340 0.000 0.000 0.228 167 L C 1.052 177.866 176.870 -0.092 0.000 1.133 167 L CA 0.277 55.036 54.840 -0.135 0.000 0.880 167 L CB -0.036 41.893 42.059 -0.217 0.000 1.033 167 L HN 0.388 nan 8.230 nan 0.000 0.450 168 G N 0.499 109.253 108.800 -0.077 0.000 2.148 168 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 168 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 168 G C 0.352 175.236 174.900 -0.028 0.000 0.981 168 G CA -0.007 45.080 45.100 -0.022 0.000 0.670 168 G HN 0.250 nan 8.290 nan 0.000 0.528 169 L N 0.201 121.365 121.223 -0.099 0.000 2.476 169 L HA 0.603 4.943 4.340 0.000 0.000 0.264 169 L C 0.886 177.726 176.870 -0.050 0.000 1.224 169 L CA 0.440 55.219 54.840 -0.101 0.000 0.821 169 L CB 0.510 42.452 42.059 -0.196 0.000 1.101 169 L HN 0.642 nan 8.230 nan 0.000 0.488 170 E N -0.188 119.996 120.200 -0.026 0.000 2.396 170 E HA 0.580 4.930 4.350 0.000 0.000 0.280 170 E C -0.302 176.307 176.600 0.014 0.000 1.065 170 E CA -0.536 55.880 56.400 0.028 0.000 0.831 170 E CB 1.322 31.062 29.700 0.067 0.000 1.272 170 E HN 0.753 nan 8.360 nan 0.000 0.443 171 G N 2.047 110.867 108.800 0.033 0.000 2.553 171 G HA2 -0.411 3.549 3.960 0.000 0.000 0.242 171 G HA3 -0.411 3.549 3.960 0.000 0.000 0.242 171 G C 0.601 175.506 174.900 0.008 0.000 1.277 171 G CA 0.437 45.551 45.100 0.023 0.000 0.910 171 G HN 0.925 nan 8.290 nan 0.000 0.576 172 K N 0.238 120.643 120.400 0.009 0.000 2.281 172 K HA 0.092 4.412 4.320 0.000 0.000 0.203 172 K C 2.454 179.055 176.600 0.002 0.000 1.046 172 K CA 1.845 58.135 56.287 0.006 0.000 0.938 172 K CB -0.189 32.316 32.500 0.009 0.000 0.737 172 K HN 0.456 nan 8.250 nan 0.000 0.458 173 L N 1.323 122.546 121.223 -0.001 0.000 2.191 173 L HA -0.148 4.192 4.340 0.000 0.000 0.212 173 L C 2.338 179.204 176.870 -0.007 0.000 1.103 173 L CA 0.571 55.415 54.840 0.006 0.000 0.769 173 L CB -0.343 41.717 42.059 0.002 0.000 0.908 173 L HN 0.057 nan 8.230 nan 0.000 0.438 174 V N -0.237 119.636 119.914 -0.069 0.000 2.307 174 V HA -0.243 3.877 4.120 0.000 0.000 0.245 174 V C 2.571 178.625 176.094 -0.067 0.000 1.045 174 V CA 1.541 63.742 62.300 -0.164 0.000 1.024 174 V CB -0.563 31.082 31.823 -0.296 0.000 0.651 174 V HN 0.543 nan 8.190 nan 0.000 0.449 175 Q N 0.089 119.872 119.800 -0.029 0.000 2.079 175 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 175 Q C 2.100 178.111 176.000 0.019 0.000 0.974 175 Q CA 1.497 57.299 55.803 -0.001 0.000 0.840 175 Q CB -0.655 28.085 28.738 0.004 0.000 0.898 175 Q HN 0.655 nan 8.270 nan 0.000 0.430 176 Q N -0.129 119.685 119.800 0.024 0.000 2.096 176 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 176 Q C 1.900 177.916 176.000 0.027 0.000 0.982 176 Q CA 1.389 57.205 55.803 0.020 0.000 0.850 176 Q CB -0.209 28.543 28.738 0.024 0.000 0.901 176 Q HN 0.319 nan 8.270 nan 0.000 0.422 177 F N 0.962 120.867 119.950 -0.075 0.000 2.113 177 F HA -0.211 4.316 4.527 0.000 0.000 0.297 177 F C 2.267 178.035 175.800 -0.053 0.000 1.103 177 F CA 1.758 59.711 58.000 -0.077 0.000 1.248 177 F CB -0.418 38.510 39.000 -0.120 0.000 0.999 177 F HN -0.041 nan 8.300 nan 0.000 0.475 178 T N 0.414 115.078 114.554 0.183 0.000 2.699 178 T HA -0.267 4.083 4.350 0.000 0.000 0.268 178 T C 2.040 176.761 174.700 0.035 0.000 1.036 178 T CA 1.770 63.944 62.100 0.123 0.000 1.147 178 T CB -0.374 68.535 68.868 0.068 0.000 0.862 178 T HN 0.216 nan 8.240 nan 0.000 0.446 179 K N 0.485 120.876 120.400 -0.015 0.000 2.063 179 K HA -0.035 4.285 4.320 0.000 0.000 0.208 179 K C 2.266 178.797 176.600 -0.115 0.000 1.048 179 K CA 1.246 57.504 56.287 -0.049 0.000 0.928 179 K CB -0.306 32.172 32.500 -0.036 0.000 0.713 179 K HN 0.337 nan 8.250 nan 0.000 0.442 180 I N 0.362 120.824 120.570 -0.179 0.000 2.286 180 I HA -0.263 3.907 4.170 0.000 0.000 0.248 180 I C 2.198 178.122 176.117 -0.321 0.000 1.115 180 I CA 0.863 62.001 61.300 -0.269 0.000 1.392 180 I CB -0.261 37.522 38.000 -0.361 0.000 1.065 180 I HN 0.162 nan 8.210 nan 0.000 0.418 181 F N 1.506 121.162 119.950 -0.490 0.000 2.075 181 F HA -0.247 4.280 4.527 0.000 0.000 0.297 181 F C 2.479 178.018 175.800 -0.434 0.000 1.113 181 F CA 1.683 59.366 58.000 -0.528 0.000 1.218 181 F CB -0.250 38.469 39.000 -0.468 0.000 0.984 181 F HN -0.095 nan 8.300 nan 0.000 0.472 182 M N 0.702 119.996 119.600 -0.510 0.000 2.149 182 M HA -0.097 4.383 4.480 0.000 0.000 0.261 182 M C 2.531 178.606 176.300 -0.375 0.000 1.064 182 M CA 1.523 56.524 55.300 -0.499 0.000 1.102 182 M CB -2.291 30.201 32.600 -0.181 0.000 1.369 182 M HN 0.363 nan 8.290 nan 0.000 0.408 183 G N 0.175 108.823 108.800 -0.254 0.000 2.414 183 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 183 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 183 G C 1.680 176.457 174.900 -0.204 0.000 1.188 183 G CA 0.404 45.422 45.100 -0.136 0.000 0.783 183 G HN 0.398 nan 8.290 nan 0.000 0.537 184 L N 0.787 121.857 121.223 -0.255 0.000 2.046 184 L HA -0.079 4.261 4.340 0.000 0.000 0.208 184 L C 3.420 180.298 176.870 0.014 0.000 1.077 184 L CA 1.018 55.775 54.840 -0.137 0.000 0.747 184 L CB -0.419 41.615 42.059 -0.041 0.000 0.896 184 L HN 0.315 nan 8.230 nan 0.000 0.432 185 A N -0.497 122.189 122.820 -0.224 0.000 1.933 185 A HA -0.198 4.122 4.320 0.000 0.000 0.218 185 A C 2.364 179.913 177.584 -0.059 0.000 1.175 185 A CA 2.331 54.270 52.037 -0.164 0.000 0.628 185 A CB -0.846 17.666 19.000 -0.813 0.000 0.814 185 A HN 0.383 nan 8.150 nan 0.000 0.444 186 T N 0.279 114.755 114.554 -0.131 0.000 2.777 186 T HA -0.053 4.297 4.350 0.000 0.000 0.266 186 T C 1.796 176.468 174.700 -0.048 0.000 1.040 186 T CA 1.415 63.490 62.100 -0.041 0.000 1.141 186 T CB -0.379 68.500 68.868 0.018 0.000 0.868 186 T HN 0.437 nan 8.240 nan 0.000 0.444 187 I N 0.238 120.669 120.570 -0.233 0.000 2.142 187 I HA -0.142 4.028 4.170 0.000 0.000 0.240 187 I C 2.134 178.178 176.117 -0.122 0.000 1.078 187 I CA 1.316 62.367 61.300 -0.414 0.000 1.343 187 I CB -0.463 37.183 38.000 -0.590 0.000 1.046 187 I HN 0.123 nan 8.210 nan 0.000 0.405 188 F N 1.697 121.564 119.950 -0.139 0.000 2.063 188 F HA -0.292 4.235 4.527 0.000 0.000 0.298 188 F C 2.285 178.045 175.800 -0.068 0.000 1.109 188 F CA 1.894 59.842 58.000 -0.086 0.000 1.212 188 F CB -0.370 38.605 39.000 -0.040 0.000 0.973 188 F HN -0.094 nan 8.300 nan 0.000 0.480 189 L N -0.690 120.691 121.223 0.263 0.000 2.072 189 L HA -0.163 4.177 4.340 0.000 0.000 0.205 189 L C 2.373 179.279 176.870 0.059 0.000 1.079 189 L CA 1.519 56.457 54.840 0.163 0.000 0.752 189 L CB -0.806 41.319 42.059 0.110 0.000 0.906 189 L HN 0.145 nan 8.230 nan 0.000 0.436 190 E N 0.002 120.225 120.200 0.038 0.000 2.106 190 E HA -0.135 4.215 4.350 0.000 0.000 0.192 190 E C 1.703 178.293 176.600 -0.017 0.000 0.984 190 E CA 0.714 57.130 56.400 0.028 0.000 0.806 190 E CB 0.174 29.928 29.700 0.090 0.000 0.750 190 E HN 0.293 nan 8.360 nan 0.000 0.458 191 R N 0.917 121.380 120.500 -0.062 0.000 2.359 191 R HA 0.065 4.405 4.340 0.000 0.000 0.231 191 R C -0.434 175.766 176.300 -0.167 0.000 0.913 191 R CA 0.032 56.067 56.100 -0.109 0.000 1.075 191 R CB -0.323 29.901 30.300 -0.127 0.000 1.087 191 R HN 0.102 nan 8.270 nan 0.000 0.515 192 D N 1.617 121.925 120.400 -0.153 0.000 2.812 192 D HA -0.180 4.460 4.640 0.000 0.000 0.237 192 D C -0.217 175.896 176.300 -0.311 0.000 1.162 192 D CA 0.736 54.629 54.000 -0.178 0.000 0.740 192 D CB -0.686 40.015 40.800 -0.163 0.000 1.000 192 D HN 0.213 nan 8.370 nan 0.000 0.416 193 L N -0.499 120.382 121.223 -0.570 0.000 2.479 193 L HA 0.484 4.824 4.340 0.000 0.000 0.249 193 L C 1.662 178.001 176.870 -0.884 0.000 1.178 193 L CA 0.023 54.369 54.840 -0.823 0.000 0.811 193 L CB 0.878 42.256 42.059 -1.135 0.000 1.187 193 L HN 0.216 nan 8.230 nan 0.000 0.480 194 A N 0.621 123.062 122.820 -0.632 0.000 1.977 194 A HA 0.380 4.700 4.320 0.000 0.000 0.197 194 A C -0.084 177.429 177.584 -0.118 0.000 1.554 194 A CA 0.199 52.075 52.037 -0.268 0.000 1.037 194 A CB 0.652 19.560 19.000 -0.154 0.000 1.083 194 A HN 0.442 nan 8.150 nan 0.000 0.471 195 L N -0.339 120.761 121.223 -0.204 0.000 2.434 195 L HA 0.774 5.114 4.340 0.000 0.000 0.260 195 L C -1.917 174.916 176.870 -0.063 0.000 0.983 195 L CA -0.408 54.408 54.840 -0.041 0.000 0.820 195 L CB 2.001 44.032 42.059 -0.046 0.000 1.361 195 L HN 0.188 nan 8.230 nan 0.000 0.410 196 I N 3.311 123.892 120.570 0.019 0.000 2.607 196 I HA 0.464 4.634 4.170 0.000 0.000 0.290 196 I C -1.300 174.799 176.117 -0.029 0.000 1.129 196 I CA -0.388 60.917 61.300 0.008 0.000 1.042 196 I CB 2.229 40.248 38.000 0.033 0.000 1.242 196 I HN 0.682 nan 8.210 nan 0.000 0.421 197 E N 7.074 127.256 120.200 -0.028 0.000 2.343 197 E HA 0.361 4.711 4.350 0.000 0.000 0.260 197 E C -1.503 175.013 176.600 -0.141 0.000 0.908 197 E CA -0.550 55.783 56.400 -0.112 0.000 0.814 197 E CB 1.407 31.096 29.700 -0.017 0.000 1.302 197 E HN 0.377 nan 8.360 nan 0.000 0.408 198 I N 4.213 124.612 120.570 -0.284 0.000 2.310 198 I HA 0.307 4.477 4.170 0.000 0.000 0.287 198 I C -0.315 175.629 176.117 -0.289 0.000 1.073 198 I CA -0.526 60.644 61.300 -0.216 0.000 1.216 198 I CB 0.159 38.013 38.000 -0.243 0.000 1.415 198 I HN 0.409 nan 8.210 nan 0.000 0.480 199 N N 9.195 127.811 118.700 -0.139 0.000 2.558 199 N HA 0.451 5.191 4.740 0.000 0.000 0.285 199 N C -2.963 172.567 175.510 0.033 0.000 1.112 199 N CA -1.179 51.845 53.050 -0.044 0.000 0.857 199 N CB 2.746 41.275 38.487 0.070 0.000 1.376 199 N HN 0.206 nan 8.380 nan 0.000 0.526 200 P HA 0.323 nan 4.420 nan 0.000 0.285 200 P C -0.998 176.303 177.300 0.002 0.000 1.269 200 P CA -0.803 62.316 63.100 0.031 0.000 0.844 200 P CB 1.857 33.590 31.700 0.055 0.000 1.094 201 L N 2.864 124.086 121.223 -0.002 0.000 2.259 201 L HA 0.310 4.650 4.340 0.000 0.000 0.288 201 L C -0.780 176.108 176.870 0.030 0.000 1.051 201 L CA -0.535 54.300 54.840 -0.009 0.000 0.824 201 L CB 0.339 42.391 42.059 -0.013 0.000 1.206 201 L HN 0.028 nan 8.230 nan 0.000 0.429 202 V N 6.410 126.338 119.914 0.024 0.000 2.567 202 V HA 0.407 4.527 4.120 0.000 0.000 0.289 202 V C 0.420 176.533 176.094 0.032 0.000 1.049 202 V CA -0.471 61.847 62.300 0.031 0.000 0.969 202 V CB 1.732 33.571 31.823 0.026 0.000 0.995 202 V HN 0.588 nan 8.190 nan 0.000 0.471 203 I N 4.076 124.666 120.570 0.034 0.000 2.321 203 I HA 0.318 4.488 4.170 0.000 0.000 0.291 203 I C 0.734 176.864 176.117 0.021 0.000 0.998 203 I CA -0.252 61.066 61.300 0.030 0.000 1.227 203 I CB 1.780 39.799 38.000 0.031 0.000 1.368 203 I HN 0.745 nan 8.210 nan 0.000 0.466 204 T N 2.479 117.043 114.554 0.017 0.000 2.849 204 T HA 0.264 4.614 4.350 0.000 0.000 0.284 204 T C 1.089 175.795 174.700 0.010 0.000 1.004 204 T CA -0.797 61.310 62.100 0.012 0.000 1.021 204 T CB 1.486 70.360 68.868 0.010 0.000 1.013 204 T HN 0.430 nan 8.240 nan 0.000 0.527 205 K N 0.743 121.146 120.400 0.006 0.000 2.147 205 K HA -0.107 4.213 4.320 0.000 0.000 0.205 205 K C 2.032 178.635 176.600 0.004 0.000 1.049 205 K CA 1.312 57.602 56.287 0.004 0.000 0.936 205 K CB -0.304 32.196 32.500 0.000 0.000 0.722 205 K HN 0.614 nan 8.250 nan 0.000 0.446 206 Q N -0.570 119.232 119.800 0.004 0.000 2.482 206 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 206 Q C 0.637 176.642 176.000 0.007 0.000 0.961 206 Q CA 0.691 56.496 55.803 0.005 0.000 0.945 206 Q CB 0.206 28.946 28.738 0.004 0.000 1.012 206 Q HN 0.464 nan 8.270 nan 0.000 0.515 207 G N 0.560 109.366 108.800 0.009 0.000 2.248 207 G HA2 -0.170 3.790 3.960 0.000 0.000 0.252 207 G HA3 -0.170 3.790 3.960 0.000 0.000 0.252 207 G C -0.892 174.016 174.900 0.013 0.000 1.085 207 G CA 0.053 45.159 45.100 0.011 0.000 0.845 207 G HN 0.240 nan 8.290 nan 0.000 0.494 208 D N -0.767 119.641 120.400 0.014 0.000 2.552 208 D HA 0.561 5.201 4.640 0.000 0.000 0.239 208 D C 0.292 176.603 176.300 0.018 0.000 1.139 208 D CA -0.613 53.396 54.000 0.015 0.000 0.914 208 D CB 1.673 42.480 40.800 0.011 0.000 1.461 208 D HN 0.146 nan 8.370 nan 0.000 0.462 209 L N 1.244 122.478 121.223 0.018 0.000 2.334 209 L HA 0.603 4.943 4.340 0.000 0.000 0.277 209 L C -0.049 176.821 176.870 0.000 0.000 1.075 209 L CA -0.541 54.309 54.840 0.017 0.000 0.804 209 L CB 1.321 43.392 42.059 0.021 0.000 1.174 209 L HN 0.235 nan 8.230 nan 0.000 0.438 210 I N 1.374 121.944 120.570 -0.000 0.000 2.775 210 I HA 0.264 4.434 4.170 0.000 0.000 0.295 210 I C -1.044 175.071 176.117 -0.002 0.000 1.287 210 I CA -0.449 60.852 61.300 0.000 0.000 1.029 210 I CB 2.056 40.064 38.000 0.013 0.000 1.282 210 I HN 0.595 nan 8.210 nan 0.000 0.426 211 C N 7.322 126.623 119.300 0.001 0.000 2.252 211 C HA 0.208 4.668 4.460 0.000 0.000 0.342 211 C C 1.485 176.505 174.990 0.051 0.000 1.110 211 C CA -0.523 58.500 59.018 0.009 0.000 1.581 211 C CB -0.489 27.256 27.740 0.010 0.000 2.087 211 C HN 0.698 nan 8.230 nan 0.000 0.500 212 L N 1.828 123.073 121.223 0.037 0.000 2.217 212 L HA 0.090 4.430 4.340 0.000 0.000 0.211 212 L C 0.920 177.823 176.870 0.056 0.000 1.107 212 L CA 1.981 56.847 54.840 0.043 0.000 0.783 212 L CB -0.369 41.711 42.059 0.034 0.000 0.919 212 L HN 0.697 nan 8.230 nan 0.000 0.442 213 D N -2.436 118.001 120.400 0.062 0.000 2.596 213 D HA 0.597 5.237 4.640 0.000 0.000 0.262 213 D C -0.935 175.430 176.300 0.108 0.000 1.210 213 D CA 0.129 54.172 54.000 0.071 0.000 0.873 213 D CB 2.284 43.116 40.800 0.053 0.000 1.408 213 D HN -0.038 nan 8.370 nan 0.000 0.441 214 G N 0.726 109.594 108.800 0.114 0.000 2.755 214 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 214 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 214 G C -1.706 173.238 174.900 0.073 0.000 1.441 214 G CA -0.608 44.606 45.100 0.191 0.000 0.964 214 G HN 0.366 nan 8.290 nan 0.000 0.540 215 K N 1.854 122.295 120.400 0.068 0.000 2.507 215 K HA 0.689 5.009 4.320 0.000 0.000 0.251 215 K C -1.134 175.448 176.600 -0.029 0.000 0.943 215 K CA -0.745 55.533 56.287 -0.015 0.000 0.794 215 K CB 1.535 34.028 32.500 -0.013 0.000 1.188 215 K HN 0.407 nan 8.250 nan 0.000 0.428 216 L N 2.325 123.478 121.223 -0.116 0.000 2.370 216 L HA 0.720 5.060 4.340 0.000 0.000 0.266 216 L C 0.010 176.760 176.870 -0.200 0.000 1.002 216 L CA -1.221 53.532 54.840 -0.145 0.000 0.818 216 L CB 2.296 44.243 42.059 -0.187 0.000 1.325 216 L HN 0.844 nan 8.230 nan 0.000 0.418 217 G N 0.881 109.558 108.800 -0.205 0.000 2.687 217 G HA2 0.707 4.667 3.960 0.000 0.000 0.301 217 G HA3 0.707 4.667 3.960 0.000 0.000 0.301 217 G C -1.346 173.409 174.900 -0.242 0.000 1.416 217 G CA -0.321 44.652 45.100 -0.212 0.000 1.005 217 G HN 0.729 nan 8.290 nan 0.000 0.509 218 A N 1.679 124.367 122.820 -0.220 0.000 2.320 218 A HA 0.694 5.014 4.320 0.000 0.000 0.334 218 A C -0.415 177.064 177.584 -0.176 0.000 1.147 218 A CA -0.618 51.285 52.037 -0.224 0.000 0.820 218 A CB 1.430 20.312 19.000 -0.197 0.000 1.218 218 A HN 0.592 nan 8.150 nan 0.000 0.482 219 D N 1.636 121.933 120.400 -0.172 0.000 2.338 219 D HA 0.290 4.930 4.640 0.000 0.000 0.255 219 D C 1.464 177.714 176.300 -0.084 0.000 1.237 219 D CA 0.829 54.763 54.000 -0.111 0.000 0.883 219 D CB 0.948 41.690 40.800 -0.098 0.000 1.087 219 D HN 0.500 nan 8.370 nan 0.000 0.485 220 G N 4.299 113.065 108.800 -0.056 0.000 2.469 220 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 220 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 220 G C 1.443 176.349 174.900 0.010 0.000 1.150 220 G CA 0.222 45.305 45.100 -0.029 0.000 0.763 220 G HN 0.483 nan 8.290 nan 0.000 0.561 221 N N 0.843 119.562 118.700 0.031 0.000 2.443 221 N HA 0.011 4.751 4.740 0.000 0.000 0.184 221 N C 1.917 177.526 175.510 0.165 0.000 1.037 221 N CA 0.977 54.088 53.050 0.101 0.000 0.896 221 N CB -0.108 38.431 38.487 0.087 0.000 0.959 221 N HN 0.375 nan 8.380 nan 0.000 0.442 222 A N -0.554 122.261 122.820 -0.007 0.000 2.303 222 A HA 0.244 4.564 4.320 0.000 0.000 0.217 222 A C 1.878 179.214 177.584 -0.413 0.000 1.205 222 A CA -0.250 51.638 52.037 -0.248 0.000 0.875 222 A CB -0.090 18.776 19.000 -0.224 0.000 0.910 222 A HN 0.149 nan 8.150 nan 0.000 0.501 223 L N -0.332 120.792 121.223 -0.165 0.000 2.189 223 L HA -0.225 4.115 4.340 0.000 0.000 0.214 223 L C 2.366 179.160 176.870 -0.127 0.000 1.097 223 L CA 1.623 56.383 54.840 -0.133 0.000 0.764 223 L CB -0.782 41.252 42.059 -0.042 0.000 0.900 223 L HN 0.747 nan 8.230 nan 0.000 0.436 224 F N 1.256 121.194 119.950 -0.020 0.000 2.449 224 F HA -0.152 4.375 4.527 0.000 0.000 0.299 224 F C 1.923 177.715 175.800 -0.013 0.000 1.092 224 F CA 0.641 58.633 58.000 -0.015 0.000 1.446 224 F CB -0.668 38.324 39.000 -0.012 0.000 1.084 224 F HN 0.096 nan 8.300 nan 0.000 0.567 225 R N -0.228 119.872 120.500 -0.666 0.000 2.659 225 R HA 0.302 4.642 4.340 0.000 0.000 0.418 225 R C -0.434 175.707 176.300 -0.266 0.000 1.076 225 R CA -0.311 55.541 56.100 -0.412 0.000 1.093 225 R CB -0.085 29.866 30.300 -0.583 0.000 1.400 225 R HN 0.206 nan 8.270 nan 0.000 0.583 226 Q N 0.764 120.437 119.800 -0.211 0.000 3.075 226 Q HA 0.244 4.584 4.340 0.000 0.000 0.318 226 Q C -2.356 173.592 176.000 -0.087 0.000 0.907 226 Q CA -1.882 53.836 55.803 -0.142 0.000 0.882 226 Q CB 1.880 30.521 28.738 -0.162 0.000 1.386 226 Q HN 0.066 nan 8.270 nan 0.000 0.408 227 P HA -0.221 nan 4.420 nan 0.000 0.215 227 P C 0.885 178.166 177.300 -0.031 0.000 1.163 227 P CA 1.421 64.501 63.100 -0.032 0.000 0.894 227 P CB 0.458 32.146 31.700 -0.020 0.000 0.791 228 D N -0.762 119.619 120.400 -0.033 0.000 2.092 228 D HA -0.137 4.503 4.640 0.000 0.000 0.193 228 D C 2.128 178.403 176.300 -0.041 0.000 0.994 228 D CA 1.116 55.099 54.000 -0.029 0.000 0.828 228 D CB -0.751 40.034 40.800 -0.024 0.000 0.963 228 D HN 0.160 nan 8.370 nan 0.000 0.450 229 L N 0.492 121.679 121.223 -0.060 0.000 2.012 229 L HA -0.179 4.161 4.340 0.000 0.000 0.210 229 L C 2.756 179.589 176.870 -0.062 0.000 1.073 229 L CA 1.031 55.824 54.840 -0.078 0.000 0.748 229 L CB -0.394 41.602 42.059 -0.104 0.000 0.891 229 L HN -0.000 nan 8.230 nan 0.000 0.431 230 R N 0.057 120.526 120.500 -0.052 0.000 2.134 230 R HA -0.218 4.122 4.340 0.000 0.000 0.248 230 R C 2.124 178.412 176.300 -0.019 0.000 1.143 230 R CA 1.748 57.828 56.100 -0.033 0.000 0.957 230 R CB -0.094 30.193 30.300 -0.022 0.000 0.867 230 R HN 0.347 nan 8.270 nan 0.000 0.441 231 E N -0.161 120.030 120.200 -0.016 0.000 2.338 231 E HA -0.145 4.206 4.350 0.000 0.000 0.197 231 E C 1.669 178.270 176.600 0.002 0.000 1.007 231 E CA 0.896 57.295 56.400 -0.003 0.000 0.849 231 E CB 0.002 29.702 29.700 -0.000 0.000 0.774 231 E HN 0.502 nan 8.360 nan 0.000 0.506 232 M N 0.375 119.966 119.600 -0.015 0.000 2.561 232 M HA 0.027 4.507 4.480 0.000 0.000 0.238 232 M C 1.079 177.381 176.300 0.004 0.000 1.131 232 M CA -0.017 55.275 55.300 -0.013 0.000 1.046 232 M CB 0.069 32.634 32.600 -0.058 0.000 1.532 232 M HN -0.158 nan 8.290 nan 0.000 0.497 233 R N 2.096 122.598 120.500 0.004 0.000 2.522 233 R HA -0.046 4.294 4.340 0.000 0.000 0.284 233 R C -0.714 175.625 176.300 0.065 0.000 1.032 233 R CA 0.463 56.578 56.100 0.024 0.000 1.049 233 R CB 0.369 30.677 30.300 0.013 0.000 0.956 233 R HN -0.085 nan 8.270 nan 0.000 0.422 234 D N 3.635 124.100 120.400 0.108 0.000 2.477 234 D HA 0.068 4.708 4.640 0.000 0.000 0.239 234 D C 0.518 176.854 176.300 0.060 0.000 1.102 234 D CA -0.340 53.719 54.000 0.098 0.000 0.901 234 D CB 1.278 42.151 40.800 0.122 0.000 1.026 234 D HN 0.533 nan 8.370 nan 0.000 0.515 235 Q N 1.388 121.218 119.800 0.050 0.000 2.152 235 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 235 Q C 1.817 177.834 176.000 0.029 0.000 0.985 235 Q CA 1.590 57.418 55.803 0.042 0.000 0.863 235 Q CB -0.402 28.359 28.738 0.039 0.000 0.904 235 Q HN 0.651 nan 8.270 nan 0.000 0.422 236 S N 0.584 116.295 115.700 0.019 0.000 2.440 236 S HA -0.157 4.313 4.470 0.000 0.000 0.238 236 S C 1.624 176.216 174.600 -0.014 0.000 1.010 236 S CA 0.833 59.039 58.200 0.009 0.000 0.972 236 S CB -0.061 63.147 63.200 0.012 0.000 0.774 236 S HN 0.259 nan 8.310 nan 0.000 0.501 237 Q N 0.994 120.758 119.800 -0.060 0.000 2.472 237 Q HA 0.256 4.596 4.340 0.000 0.000 0.208 237 Q C 0.162 176.159 176.000 -0.004 0.000 0.958 237 Q CA 0.637 56.379 55.803 -0.102 0.000 0.932 237 Q CB -0.032 28.469 28.738 -0.395 0.000 1.007 237 Q HN 0.801 nan 8.270 nan 0.000 0.508 238 E N 0.193 120.408 120.200 0.026 0.000 2.355 238 E HA 0.203 4.553 4.350 0.000 0.000 0.261 238 E C -0.920 175.712 176.600 0.054 0.000 0.943 238 E CA -0.897 55.531 56.400 0.047 0.000 0.806 238 E CB 0.781 30.517 29.700 0.060 0.000 1.286 238 E HN -0.173 nan 8.360 nan 0.000 0.424 239 D N 1.779 122.221 120.400 0.070 0.000 2.371 239 D HA 0.027 4.667 4.640 0.000 0.000 0.256 239 D C -1.424 174.936 176.300 0.100 0.000 1.193 239 D CA -2.029 52.026 54.000 0.092 0.000 0.881 239 D CB 0.963 41.839 40.800 0.127 0.000 1.143 239 D HN 0.103 nan 8.370 nan 0.000 0.473 240 P HA -0.165 nan 4.420 nan 0.000 0.218 240 P C 1.093 178.439 177.300 0.078 0.000 1.148 240 P CA 0.917 64.059 63.100 0.069 0.000 0.822 240 P CB 0.346 32.077 31.700 0.052 0.000 0.784 241 R N 0.087 120.643 120.500 0.093 0.000 2.152 241 R HA -0.112 4.228 4.340 0.000 0.000 0.232 241 R C 2.430 178.803 176.300 0.122 0.000 1.117 241 R CA 1.219 57.349 56.100 0.049 0.000 0.981 241 R CB -0.409 29.888 30.300 -0.004 0.000 0.870 241 R HN 0.349 nan 8.270 nan 0.000 0.451 242 E N 0.453 120.789 120.200 0.227 0.000 2.031 242 E HA -0.177 4.173 4.350 0.000 0.000 0.193 242 E C 2.063 178.753 176.600 0.150 0.000 0.994 242 E CA 1.346 57.890 56.400 0.241 0.000 0.800 242 E CB -0.110 29.704 29.700 0.189 0.000 0.752 242 E HN 0.363 nan 8.360 nan 0.000 0.447 243 A N 0.925 123.810 122.820 0.109 0.000 1.972 243 A HA -0.259 4.061 4.320 0.000 0.000 0.219 243 A C 2.085 179.719 177.584 0.082 0.000 1.169 243 A CA 1.521 53.608 52.037 0.083 0.000 0.635 243 A CB -0.465 18.575 19.000 0.065 0.000 0.810 243 A HN 0.244 nan 8.150 nan 0.000 0.446 244 Q N -0.593 119.256 119.800 0.081 0.000 2.119 244 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 244 Q C 2.188 178.259 176.000 0.120 0.000 0.972 244 Q CA 1.408 57.263 55.803 0.087 0.000 0.847 244 Q CB -0.282 28.488 28.738 0.053 0.000 0.903 244 Q HN 0.622 nan 8.270 nan 0.000 0.433 245 A N 0.680 123.556 122.820 0.094 0.000 1.898 245 A HA -0.041 4.279 4.320 0.000 0.000 0.216 245 A C 2.280 179.952 177.584 0.146 0.000 1.181 245 A CA 1.424 53.526 52.037 0.109 0.000 0.620 245 A CB -0.874 18.186 19.000 0.100 0.000 0.819 245 A HN 0.520 nan 8.150 nan 0.000 0.442 246 A N -0.731 122.162 122.820 0.122 0.000 1.978 246 A HA -0.268 4.052 4.320 0.000 0.000 0.220 246 A C 2.147 179.773 177.584 0.070 0.000 1.170 246 A CA 1.933 54.028 52.037 0.096 0.000 0.636 246 A CB -0.595 18.453 19.000 0.080 0.000 0.810 246 A HN 0.664 nan 8.150 nan 0.000 0.448 247 Q N -2.062 117.779 119.800 0.068 0.000 2.124 247 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 247 Q C 1.102 177.049 176.000 -0.088 0.000 0.977 247 Q CA 1.518 57.315 55.803 -0.009 0.000 0.850 247 Q CB -0.146 28.601 28.738 0.014 0.000 0.901 247 Q HN 0.833 nan 8.270 nan 0.000 0.429 248 W N 0.959 122.259 121.300 -0.001 0.000 3.325 248 W HA 0.205 4.865 4.660 0.000 0.000 0.370 248 W C -0.549 175.967 176.519 -0.005 0.000 1.169 248 W CA -0.029 57.312 57.345 -0.006 0.000 1.874 248 W CB 0.566 30.017 29.460 -0.016 0.000 1.076 248 W HN 0.143 nan 8.180 nan 0.000 0.684 249 E N 0.427 120.710 120.200 0.139 0.000 2.271 249 E HA -0.220 4.130 4.350 0.000 0.000 0.223 249 E C -0.787 175.880 176.600 0.112 0.000 1.223 249 E CA 0.262 56.722 56.400 0.100 0.000 0.704 249 E CB -1.745 27.999 29.700 0.073 0.000 1.194 249 E HN 0.265 nan 8.360 nan 0.000 0.375 250 L N 0.289 121.583 121.223 0.118 0.000 2.388 250 L HA 0.510 4.850 4.340 0.000 0.000 0.264 250 L C 0.064 176.998 176.870 0.107 0.000 0.998 250 L CA -1.112 53.779 54.840 0.085 0.000 0.817 250 L CB 1.744 43.845 42.059 0.070 0.000 1.338 250 L HN -0.019 nan 8.230 nan 0.000 0.414 251 N N 1.782 120.538 118.700 0.094 0.000 2.469 251 N HA 0.337 5.077 4.740 0.000 0.000 0.253 251 N C -1.533 174.114 175.510 0.230 0.000 0.970 251 N CA -0.269 52.891 53.050 0.184 0.000 0.940 251 N CB 1.799 40.434 38.487 0.246 0.000 1.128 251 N HN 0.429 nan 8.380 nan 0.000 0.503 252 Y N 1.677 122.063 120.300 0.142 0.000 2.485 252 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 252 Y C -1.115 174.915 175.900 0.218 0.000 0.998 252 Y CA -0.705 57.483 58.100 0.148 0.000 1.059 252 Y CB 1.387 39.886 38.460 0.065 0.000 1.234 252 Y HN 0.174 nan 8.280 nan 0.000 0.461 253 V N 4.815 124.409 119.914 -0.533 0.000 2.697 253 V HA 0.623 4.743 4.120 0.000 0.000 0.300 253 V C -0.606 175.070 176.094 -0.697 0.000 1.115 253 V CA -0.769 61.263 62.300 -0.448 0.000 0.912 253 V CB 1.395 33.140 31.823 -0.130 0.000 1.024 253 V HN 1.042 nan 8.190 nan 0.000 0.431 254 A N 4.946 127.410 122.820 -0.593 0.000 2.371 254 A HA 0.894 5.214 4.320 0.000 0.000 0.257 254 A C -0.730 176.781 177.584 -0.122 0.000 1.089 254 A CA 0.121 51.973 52.037 -0.307 0.000 0.794 254 A CB 0.620 19.589 19.000 -0.053 0.000 1.029 254 A HN 0.700 nan 8.150 nan 0.000 0.488 255 L N 0.191 121.383 121.223 -0.050 0.000 2.205 255 L HA 0.477 4.817 4.340 0.000 0.000 0.242 255 L C -0.725 176.153 176.870 0.013 0.000 1.115 255 L CA -0.398 54.434 54.840 -0.015 0.000 0.987 255 L CB 1.327 43.383 42.059 -0.006 0.000 1.568 255 L HN 0.619 nan 8.230 nan 0.000 0.450 256 D N 0.715 121.125 120.400 0.017 0.000 2.441 256 D HA 0.621 5.261 4.640 0.000 0.000 0.231 256 D C -0.265 176.052 176.300 0.028 0.000 1.073 256 D CA 0.080 54.095 54.000 0.025 0.000 0.850 256 D CB 1.585 42.398 40.800 0.022 0.000 1.062 256 D HN 0.664 nan 8.370 nan 0.000 0.524 257 G N 1.368 110.189 108.800 0.034 0.000 2.488 257 G HA2 0.192 4.152 3.960 0.000 0.000 0.301 257 G HA3 0.192 4.152 3.960 0.000 0.000 0.301 257 G C -0.338 174.585 174.900 0.040 0.000 1.339 257 G CA -0.790 44.331 45.100 0.035 0.000 0.803 257 G HN 0.336 nan 8.290 nan 0.000 0.482 258 N N -1.455 117.268 118.700 0.038 0.000 2.171 258 N HA 0.268 5.008 4.740 0.000 0.000 0.212 258 N C -0.029 175.507 175.510 0.043 0.000 1.184 258 N CA -0.048 53.026 53.050 0.039 0.000 0.888 258 N CB 0.969 39.476 38.487 0.033 0.000 1.038 258 N HN 0.400 nan 8.380 nan 0.000 0.517 259 I N 0.971 121.567 120.570 0.044 0.000 2.354 259 I HA 0.455 4.625 4.170 0.000 0.000 0.286 259 I C 0.356 176.502 176.117 0.048 0.000 1.007 259 I CA -1.199 60.127 61.300 0.044 0.000 1.167 259 I CB 1.533 39.556 38.000 0.038 0.000 1.320 259 I HN 0.070 nan 8.210 nan 0.000 0.458 260 G N 4.977 113.809 108.800 0.052 0.000 2.444 260 G HA2 0.437 4.397 3.960 0.000 0.000 0.268 260 G HA3 0.437 4.397 3.960 0.000 0.000 0.268 260 G C -0.780 174.132 174.900 0.020 0.000 1.203 260 G CA -0.122 45.008 45.100 0.050 0.000 0.835 260 G HN 0.654 nan 8.290 nan 0.000 0.543 261 C N 1.833 121.133 119.300 0.001 0.000 2.441 261 C HA 0.689 5.149 4.460 0.000 0.000 0.318 261 C C 0.085 175.016 174.990 -0.097 0.000 1.222 261 C CA -0.662 58.334 59.018 -0.037 0.000 1.474 261 C CB 0.910 28.639 27.740 -0.018 0.000 2.125 261 C HN 0.776 nan 8.230 nan 0.000 0.479 262 M N 4.210 123.730 119.600 -0.133 0.000 2.067 262 M HA 0.657 5.137 4.480 0.000 0.000 0.286 262 M C -1.755 174.456 176.300 -0.148 0.000 0.922 262 M CA -0.023 55.162 55.300 -0.191 0.000 0.937 262 M CB 0.784 33.202 32.600 -0.303 0.000 1.550 262 M HN 0.566 nan 8.290 nan 0.000 0.433 263 V N 4.041 123.864 119.914 -0.151 0.000 2.962 263 V HA 0.524 4.644 4.120 0.000 0.000 0.313 263 V C -0.590 175.446 176.094 -0.096 0.000 1.099 263 V CA -1.022 61.219 62.300 -0.099 0.000 0.971 263 V CB 2.434 34.212 31.823 -0.075 0.000 1.028 263 V HN 0.862 nan 8.190 nan 0.000 0.430 264 N N 2.216 120.892 118.700 -0.039 0.000 2.457 264 N HA 0.625 5.365 4.740 0.000 0.000 0.250 264 N C -0.148 175.359 175.510 -0.006 0.000 0.982 264 N CA 0.272 53.309 53.050 -0.022 0.000 0.941 264 N CB 1.621 40.114 38.487 0.008 0.000 1.120 264 N HN 1.336 nan 8.380 nan 0.000 0.505 265 G N 0.161 108.953 108.800 -0.013 0.000 3.014 265 G HA2 0.250 4.210 3.960 0.000 0.000 0.683 265 G HA3 0.250 4.210 3.960 0.000 0.000 0.683 265 G C 0.348 175.272 174.900 0.040 0.000 1.271 265 G CA -0.319 44.789 45.100 0.013 0.000 0.843 265 G HN 0.737 nan 8.290 nan 0.000 0.612 266 A N 1.146 124.027 122.820 0.101 0.000 1.873 266 A HA 0.329 4.649 4.320 0.000 0.000 0.215 266 A C 2.765 180.473 177.584 0.207 0.000 1.186 266 A CA 2.638 54.818 52.037 0.239 0.000 0.616 266 A CB -0.852 18.290 19.000 0.236 0.000 0.823 266 A HN 2.272 nan 8.150 nan 0.000 0.442 267 G N -0.196 108.667 108.800 0.105 0.000 2.433 267 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 267 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 267 G C 1.481 176.424 174.900 0.072 0.000 1.186 267 G CA 1.208 46.351 45.100 0.072 0.000 0.779 267 G HN 0.448 nan 8.290 nan 0.000 0.543 268 L N 1.384 122.636 121.223 0.048 0.000 2.131 268 L HA 0.133 4.473 4.340 0.000 0.000 0.210 268 L C 3.061 179.965 176.870 0.056 0.000 1.092 268 L CA 1.871 56.734 54.840 0.039 0.000 0.759 268 L CB -0.646 41.426 42.059 0.022 0.000 0.903 268 L HN 0.262 nan 8.230 nan 0.000 0.435 269 A N -0.779 122.083 122.820 0.069 0.000 1.858 269 A HA -0.248 4.072 4.320 0.000 0.000 0.216 269 A C 2.285 179.970 177.584 0.169 0.000 1.190 269 A CA 2.175 54.243 52.037 0.052 0.000 0.617 269 A CB -0.544 18.409 19.000 -0.079 0.000 0.827 269 A HN 0.474 nan 8.150 nan 0.000 0.443 270 M N -0.605 119.150 119.600 0.259 0.000 2.117 270 M HA -0.114 4.366 4.480 0.000 0.000 0.262 270 M C 2.299 178.663 176.300 0.106 0.000 1.065 270 M CA 1.422 56.835 55.300 0.189 0.000 1.114 270 M CB -0.629 32.041 32.600 0.115 0.000 1.361 270 M HN 0.538 nan 8.290 nan 0.000 0.408 271 G N -0.432 108.419 108.800 0.083 0.000 2.422 271 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 271 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 271 G C 1.454 176.390 174.900 0.060 0.000 1.146 271 G CA 1.456 46.592 45.100 0.060 0.000 0.769 271 G HN 0.378 nan 8.290 nan 0.000 0.547 272 T N 1.101 115.690 114.554 0.059 0.000 2.821 272 T HA -0.016 4.334 4.350 0.000 0.000 0.267 272 T C 2.505 177.236 174.700 0.051 0.000 1.046 272 T CA 1.112 63.240 62.100 0.046 0.000 1.139 272 T CB -0.158 68.728 68.868 0.030 0.000 0.871 272 T HN 0.194 nan 8.240 nan 0.000 0.454 273 M N 0.971 120.612 119.600 0.068 0.000 2.117 273 M HA -0.097 4.383 4.480 0.000 0.000 0.262 273 M C 2.054 178.393 176.300 0.064 0.000 1.065 273 M CA 1.409 56.751 55.300 0.070 0.000 1.114 273 M CB -0.359 32.300 32.600 0.098 0.000 1.361 273 M HN 0.041 nan 8.290 nan 0.000 0.408 274 D N 0.610 121.048 120.400 0.064 0.000 2.104 274 D HA -0.161 4.479 4.640 0.000 0.000 0.194 274 D C 1.799 178.144 176.300 0.075 0.000 0.994 274 D CA 1.218 55.253 54.000 0.059 0.000 0.830 274 D CB -0.298 40.532 40.800 0.051 0.000 0.959 274 D HN 0.346 nan 8.370 nan 0.000 0.452 275 I N 0.113 120.733 120.570 0.083 0.000 2.493 275 I HA -0.210 3.960 4.170 0.000 0.000 0.254 275 I C 1.893 178.101 176.117 0.152 0.000 1.160 275 I CA 0.643 62.017 61.300 0.124 0.000 1.445 275 I CB 0.238 38.287 38.000 0.082 0.000 1.086 275 I HN -0.140 nan 8.210 nan 0.000 0.433 276 V N 0.927 120.893 119.914 0.087 0.000 2.379 276 V HA -0.258 3.862 4.120 0.000 0.000 0.245 276 V C 2.421 178.576 176.094 0.102 0.000 1.044 276 V CA 1.944 64.290 62.300 0.077 0.000 1.036 276 V CB -0.533 31.319 31.823 0.047 0.000 0.664 276 V HN 0.366 nan 8.190 nan 0.000 0.453 277 K N 0.228 120.678 120.400 0.082 0.000 2.057 277 K HA -0.183 4.137 4.320 0.000 0.000 0.207 277 K C 1.915 178.557 176.600 0.069 0.000 1.049 277 K CA 1.536 57.862 56.287 0.065 0.000 0.931 277 K CB -0.562 31.967 32.500 0.048 0.000 0.714 277 K HN 0.284 nan 8.250 nan 0.000 0.440 278 L N 0.510 121.788 121.223 0.093 0.000 2.042 278 L HA -0.140 4.200 4.340 0.000 0.000 0.210 278 L C 0.977 177.842 176.870 -0.008 0.000 1.076 278 L CA 1.904 56.775 54.840 0.051 0.000 0.749 278 L CB -0.495 41.614 42.059 0.083 0.000 0.893 278 L HN 0.325 nan 8.230 nan 0.000 0.432 279 H N -0.460 118.619 119.070 0.016 0.000 2.660 279 H HA 0.419 4.975 4.556 0.000 0.000 0.310 279 H C 1.333 176.669 175.328 0.014 0.000 1.080 279 H CA 0.309 56.366 56.048 0.015 0.000 1.145 279 H CB -0.433 29.338 29.762 0.015 0.000 1.432 279 H HN 0.381 nan 8.280 nan 0.000 0.542 280 G N -0.441 108.407 108.800 0.080 0.000 2.143 280 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 280 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 280 G C 0.703 175.638 174.900 0.057 0.000 0.981 280 G CA 0.064 45.197 45.100 0.055 0.000 0.665 280 G HN 0.775 nan 8.290 nan 0.000 0.528 281 G N -0.967 107.875 108.800 0.069 0.000 2.488 281 G HA2 0.608 4.568 3.960 0.000 0.000 0.318 281 G HA3 0.608 4.568 3.960 0.000 0.000 0.318 281 G C -0.659 174.268 174.900 0.046 0.000 1.188 281 G CA -0.337 44.796 45.100 0.055 0.000 0.944 281 G HN 0.232 nan 8.290 nan 0.000 0.495 282 E N 1.122 121.346 120.200 0.040 0.000 2.331 282 E HA 0.349 4.699 4.350 0.000 0.000 0.243 282 E C -2.302 174.320 176.600 0.038 0.000 0.925 282 E CA -2.187 54.235 56.400 0.036 0.000 0.760 282 E CB 1.777 31.496 29.700 0.031 0.000 1.254 282 E HN 0.208 nan 8.360 nan 0.000 0.419 283 P HA -0.046 nan 4.420 nan 0.000 0.263 283 P C -0.076 177.249 177.300 0.042 0.000 1.195 283 P CA 0.202 63.328 63.100 0.044 0.000 0.762 283 P CB 1.506 33.236 31.700 0.050 0.000 0.799 284 A N 3.703 126.552 122.820 0.048 0.000 2.178 284 A HA 0.045 4.365 4.320 0.000 0.000 0.211 284 A C 0.944 178.559 177.584 0.051 0.000 1.157 284 A CA 0.590 52.658 52.037 0.052 0.000 0.780 284 A CB -0.394 18.645 19.000 0.064 0.000 0.828 284 A HN 0.807 nan 8.150 nan 0.000 0.476 285 N N -2.496 116.234 118.700 0.050 0.000 3.373 285 N HA 0.251 4.991 4.740 0.000 0.000 0.275 285 N C -1.551 174.005 175.510 0.076 0.000 1.489 285 N CA -0.494 52.567 53.050 0.019 0.000 0.872 285 N CB 0.534 39.064 38.487 0.072 0.000 1.555 285 N HN 0.139 nan 8.380 nan 0.000 0.500 286 F N 0.731 120.601 119.950 -0.134 0.000 2.536 286 F HA 0.698 5.225 4.527 0.000 0.000 0.322 286 F C -1.813 173.976 175.800 -0.019 0.000 1.144 286 F CA -0.810 57.145 58.000 -0.075 0.000 0.924 286 F CB 1.224 40.164 39.000 -0.099 0.000 1.181 286 F HN 0.497 nan 8.300 nan 0.000 0.438 287 L N 6.826 127.702 121.223 -0.578 0.000 2.504 287 L HA 0.414 4.754 4.340 0.000 0.000 0.265 287 L C -1.821 174.716 176.870 -0.557 0.000 0.975 287 L CA -0.455 54.150 54.840 -0.392 0.000 0.864 287 L CB 1.111 43.134 42.059 -0.060 0.000 1.212 287 L HN 0.682 nan 8.230 nan 0.000 0.416 288 D N 3.999 124.022 120.400 -0.628 0.000 2.359 288 D HA 0.310 4.950 4.640 0.000 0.000 0.230 288 D C -0.706 175.501 176.300 -0.154 0.000 1.118 288 D CA -0.208 53.563 54.000 -0.381 0.000 0.844 288 D CB 1.461 42.079 40.800 -0.303 0.000 1.059 288 D HN 0.302 nan 8.370 nan 0.000 0.493 289 V N 5.283 125.128 119.914 -0.116 0.000 2.397 289 V HA 0.318 4.438 4.120 0.000 0.000 0.262 289 V C 1.642 177.728 176.094 -0.014 0.000 1.047 289 V CA 0.401 62.668 62.300 -0.055 0.000 1.003 289 V CB 0.484 32.270 31.823 -0.061 0.000 1.037 289 V HN 0.790 nan 8.190 nan 0.000 0.480 290 G N 4.365 113.174 108.800 0.014 0.000 2.496 290 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 290 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 290 G C 0.902 175.823 174.900 0.034 0.000 1.234 290 G CA 0.520 45.638 45.100 0.029 0.000 0.807 290 G HN 0.854 nan 8.290 nan 0.000 0.543 291 G N -0.174 108.657 108.800 0.051 0.000 2.684 291 G HA2 0.441 4.401 3.960 0.000 0.000 0.255 291 G HA3 0.441 4.401 3.960 0.000 0.000 0.255 291 G C 0.706 175.636 174.900 0.050 0.000 1.219 291 G CA 0.120 45.253 45.100 0.054 0.000 0.901 291 G HN 0.580 nan 8.290 nan 0.000 0.548 292 G N -1.246 107.584 108.800 0.050 0.000 2.484 292 G HA2 0.492 4.452 3.960 0.000 0.000 0.235 292 G HA3 0.492 4.452 3.960 0.000 0.000 0.235 292 G C 0.728 175.655 174.900 0.045 0.000 1.282 292 G CA 0.374 45.500 45.100 0.043 0.000 0.857 292 G HN 1.244 nan 8.290 nan 0.000 0.571 293 A N 2.437 125.273 122.820 0.028 0.000 3.051 293 A HA 0.459 4.779 4.320 0.000 0.000 0.257 293 A C 1.391 178.988 177.584 0.022 0.000 1.785 293 A CA 0.390 52.436 52.037 0.015 0.000 1.420 293 A CB -1.166 17.835 19.000 0.002 0.000 1.063 293 A HN 1.159 nan 8.150 nan 0.000 0.630 294 T N -2.215 112.362 114.554 0.038 0.000 2.766 294 T HA 0.166 4.516 4.350 0.000 0.000 0.295 294 T C 1.181 175.893 174.700 0.020 0.000 1.024 294 T CA 0.201 62.326 62.100 0.042 0.000 1.018 294 T CB 0.810 69.724 68.868 0.076 0.000 1.002 294 T HN 0.509 nan 8.240 nan 0.000 0.532 295 K N 0.370 120.781 120.400 0.019 0.000 2.063 295 K HA -0.186 4.134 4.320 0.000 0.000 0.208 295 K C 2.016 178.595 176.600 -0.035 0.000 1.048 295 K CA 1.853 58.143 56.287 0.004 0.000 0.928 295 K CB -0.203 32.301 32.500 0.007 0.000 0.713 295 K HN 0.701 nan 8.250 nan 0.000 0.442 296 E N 0.275 120.453 120.200 -0.037 0.000 2.051 296 E HA -0.141 4.209 4.350 0.000 0.000 0.192 296 E C 2.068 178.434 176.600 -0.390 0.000 0.991 296 E CA 1.248 57.559 56.400 -0.149 0.000 0.799 296 E CB -0.097 29.622 29.700 0.033 0.000 0.748 296 E HN 0.236 nan 8.360 nan 0.000 0.449 297 R N 0.191 120.575 120.500 -0.193 0.000 2.092 297 R HA -0.069 4.271 4.340 0.000 0.000 0.231 297 R C 2.054 178.227 176.300 -0.210 0.000 1.119 297 R CA 0.979 56.956 56.100 -0.205 0.000 0.970 297 R CB -0.111 30.245 30.300 0.094 0.000 0.864 297 R HN 0.083 nan 8.270 nan 0.000 0.440 298 V N 0.255 120.096 119.914 -0.121 0.000 2.515 298 V HA -0.210 3.910 4.120 0.000 0.000 0.250 298 V C 2.067 178.133 176.094 -0.047 0.000 1.058 298 V CA 2.116 64.357 62.300 -0.098 0.000 1.064 298 V CB -0.420 31.398 31.823 -0.010 0.000 0.675 298 V HN 0.440 nan 8.190 nan 0.000 0.461 299 T N -0.660 113.851 114.554 -0.071 0.000 2.737 299 T HA -0.160 4.190 4.350 0.000 0.000 0.265 299 T C 1.925 176.541 174.700 -0.140 0.000 1.038 299 T CA 1.303 63.379 62.100 -0.040 0.000 1.144 299 T CB -0.229 68.561 68.868 -0.131 0.000 0.866 299 T HN 0.400 nan 8.240 nan 0.000 0.434 300 E N 1.225 121.201 120.200 -0.374 0.000 2.085 300 E HA -0.072 4.278 4.350 0.000 0.000 0.194 300 E C 2.543 178.985 176.600 -0.262 0.000 0.994 300 E CA 1.170 57.308 56.400 -0.438 0.000 0.801 300 E CB -0.555 28.631 29.700 -0.858 0.000 0.743 300 E HN 0.499 nan 8.360 nan 0.000 0.453 301 A N 0.651 123.325 122.820 -0.244 0.000 1.865 301 A HA -0.191 4.129 4.320 0.000 0.000 0.217 301 A C 2.113 179.563 177.584 -0.223 0.000 1.191 301 A CA 1.390 53.279 52.037 -0.246 0.000 0.623 301 A CB -0.904 17.912 19.000 -0.306 0.000 0.826 301 A HN 0.166 nan 8.150 nan 0.000 0.444 302 F N 0.441 120.312 119.950 -0.132 0.000 2.069 302 F HA -0.167 4.360 4.527 0.000 0.000 0.298 302 F C 2.419 178.153 175.800 -0.111 0.000 1.113 302 F CA 1.930 59.869 58.000 -0.103 0.000 1.214 302 F CB -0.342 38.602 39.000 -0.093 0.000 0.978 302 F HN 0.135 nan 8.300 nan 0.000 0.474 303 K N 0.153 120.592 120.400 0.065 0.000 2.044 303 K HA -0.213 4.107 4.320 0.000 0.000 0.210 303 K C 2.106 178.666 176.600 -0.067 0.000 1.049 303 K CA 1.960 58.237 56.287 -0.017 0.000 0.927 303 K CB -0.684 31.776 32.500 -0.065 0.000 0.713 303 K HN 0.313 nan 8.250 nan 0.000 0.443 304 I N 0.917 121.401 120.570 -0.143 0.000 2.179 304 I HA -0.279 3.891 4.170 0.000 0.000 0.242 304 I C 2.425 178.393 176.117 -0.248 0.000 1.088 304 I CA 1.199 62.343 61.300 -0.261 0.000 1.357 304 I CB -0.347 37.405 38.000 -0.414 0.000 1.051 304 I HN 0.113 nan 8.210 nan 0.000 0.409 305 I N 0.758 121.237 120.570 -0.151 0.000 2.127 305 I HA -0.305 3.865 4.170 0.000 0.000 0.241 305 I C 2.329 178.471 176.117 0.042 0.000 1.075 305 I CA 1.625 62.919 61.300 -0.010 0.000 1.334 305 I CB -0.297 37.709 38.000 0.010 0.000 1.040 305 I HN 0.206 nan 8.210 nan 0.000 0.405 306 L N 0.684 121.937 121.223 0.050 0.000 2.549 306 L HA -0.108 4.232 4.340 0.000 0.000 0.229 306 L C 2.512 179.399 176.870 0.029 0.000 1.158 306 L CA 0.808 55.681 54.840 0.055 0.000 0.842 306 L CB -0.627 41.472 42.059 0.067 0.000 0.952 306 L HN 0.366 nan 8.230 nan 0.000 0.452 307 S N -2.098 113.605 115.700 0.006 0.000 2.507 307 S HA -0.131 4.339 4.470 0.000 0.000 0.235 307 S C 0.808 175.426 174.600 0.031 0.000 0.988 307 S CA 0.250 58.453 58.200 0.005 0.000 0.944 307 S CB -0.334 62.852 63.200 -0.022 0.000 0.762 307 S HN 0.355 nan 8.310 nan 0.000 0.526 308 D N 1.390 121.821 120.400 0.052 0.000 2.317 308 D HA 0.232 4.872 4.640 0.000 0.000 0.234 308 D C -0.391 175.939 176.300 0.051 0.000 1.112 308 D CA -0.228 53.812 54.000 0.067 0.000 0.840 308 D CB 1.353 42.213 40.800 0.100 0.000 1.078 308 D HN 0.067 nan 8.370 nan 0.000 0.486 309 D N 2.486 122.911 120.400 0.041 0.000 2.263 309 D HA -0.129 4.511 4.640 0.000 0.000 0.208 309 D C 1.548 177.869 176.300 0.034 0.000 0.971 309 D CA 1.039 55.059 54.000 0.032 0.000 0.867 309 D CB 0.349 41.164 40.800 0.026 0.000 0.929 309 D HN 0.406 nan 8.370 nan 0.000 0.492 310 K N 0.100 120.524 120.400 0.040 0.000 2.211 310 K HA 0.001 4.321 4.320 0.000 0.000 0.203 310 K C 0.198 176.822 176.600 0.041 0.000 1.050 310 K CA 0.278 56.588 56.287 0.039 0.000 0.945 310 K CB 0.192 32.718 32.500 0.042 0.000 0.732 310 K HN 0.028 nan 8.250 nan 0.000 0.451 311 V N 3.009 122.952 119.914 0.049 0.000 2.493 311 V HA -0.065 4.055 4.120 0.000 0.000 0.292 311 V C 0.981 177.100 176.094 0.043 0.000 1.016 311 V CA 0.681 63.012 62.300 0.052 0.000 1.097 311 V CB 0.771 32.634 31.823 0.066 0.000 0.947 311 V HN 0.221 nan 8.190 nan 0.000 0.479 312 K N 3.181 123.605 120.400 0.040 0.000 2.370 312 K HA 0.510 4.830 4.320 0.000 0.000 0.194 312 K C 0.353 176.974 176.600 0.034 0.000 1.070 312 K CA 0.681 56.987 56.287 0.032 0.000 0.998 312 K CB 1.173 33.689 32.500 0.027 0.000 0.911 312 K HN 0.726 nan 8.250 nan 0.000 0.533 313 A N 0.364 123.210 122.820 0.044 0.000 2.609 313 A HA 0.666 4.986 4.320 0.000 0.000 0.291 313 A C -1.437 176.188 177.584 0.067 0.000 1.096 313 A CA -0.590 51.476 52.037 0.049 0.000 0.684 313 A CB 1.761 20.783 19.000 0.037 0.000 1.282 313 A HN -0.142 nan 8.150 nan 0.000 0.412 314 V N 1.337 121.302 119.914 0.086 0.000 2.525 314 V HA 0.493 4.613 4.120 0.000 0.000 0.299 314 V C -1.082 175.059 176.094 0.078 0.000 1.034 314 V CA -0.397 61.965 62.300 0.104 0.000 0.863 314 V CB 1.383 33.338 31.823 0.220 0.000 0.999 314 V HN 0.890 nan 8.190 nan 0.000 0.423 315 L N 7.121 128.365 121.223 0.035 0.000 2.272 315 L HA 0.708 5.048 4.340 0.000 0.000 0.289 315 L C -0.491 176.372 176.870 -0.012 0.000 1.032 315 L CA 0.149 54.999 54.840 0.016 0.000 0.810 315 L CB 1.528 43.590 42.059 0.006 0.000 1.205 315 L HN 0.432 nan 8.230 nan 0.000 0.422 316 V N 5.208 125.118 119.914 -0.006 0.000 2.398 316 V HA 0.518 4.638 4.120 0.000 0.000 0.286 316 V C -0.436 175.645 176.094 -0.022 0.000 1.026 316 V CA -0.577 61.700 62.300 -0.039 0.000 0.868 316 V CB 1.468 33.279 31.823 -0.020 0.000 0.982 316 V HN 0.858 nan 8.190 nan 0.000 0.443 317 N N 4.897 123.581 118.700 -0.028 0.000 2.504 317 N HA 0.564 5.304 4.740 0.000 0.000 0.280 317 N C -1.398 174.118 175.510 0.010 0.000 1.052 317 N CA -0.312 52.736 53.050 -0.003 0.000 0.887 317 N CB 1.179 39.671 38.487 0.010 0.000 1.323 317 N HN 0.614 nan 8.380 nan 0.000 0.509 318 I N 2.730 123.311 120.570 0.017 0.000 2.447 318 I HA 0.389 4.559 4.170 0.000 0.000 0.287 318 I C -1.218 174.945 176.117 0.077 0.000 1.023 318 I CA -0.912 60.413 61.300 0.041 0.000 1.083 318 I CB 1.491 39.496 38.000 0.009 0.000 1.245 318 I HN 0.393 nan 8.210 nan 0.000 0.434 319 F N 5.888 125.830 119.950 -0.013 0.000 2.375 319 F HA 0.659 5.186 4.527 0.000 0.000 0.361 319 F C 0.970 176.767 175.800 -0.004 0.000 1.117 319 F CA 0.006 58.002 58.000 -0.007 0.000 1.037 319 F CB 0.934 39.931 39.000 -0.004 0.000 1.192 319 F HN 0.743 nan 8.300 nan 0.000 0.452 320 G N 3.996 112.945 108.800 0.248 0.000 2.698 320 G HA2 0.034 3.994 3.960 0.000 0.000 0.337 320 G HA3 0.034 3.994 3.960 0.000 0.000 0.337 320 G C 0.977 175.960 174.900 0.137 0.000 1.196 320 G CA 0.685 45.914 45.100 0.216 0.000 0.965 320 G HN 2.187 nan 8.290 nan 0.000 0.550 321 G N -1.268 107.612 108.800 0.134 0.000 2.527 321 G HA2 0.148 4.108 3.960 0.000 0.000 0.227 321 G HA3 0.148 4.108 3.960 0.000 0.000 0.227 321 G C 0.704 175.639 174.900 0.057 0.000 1.291 321 G CA 1.504 46.650 45.100 0.077 0.000 0.904 321 G HN 2.223 nan 8.290 nan 0.000 0.577 322 I N -0.631 119.963 120.570 0.041 0.000 3.928 322 I HA 0.522 4.692 4.170 0.000 0.000 0.335 322 I C 0.614 176.748 176.117 0.028 0.000 1.325 322 I CA -0.053 61.266 61.300 0.033 0.000 1.107 322 I CB -0.975 37.041 38.000 0.026 0.000 1.014 322 I HN 0.444 nan 8.210 nan 0.000 0.400 323 V N 1.073 121.004 119.914 0.029 0.000 3.126 323 V HA 0.509 4.629 4.120 0.000 0.000 0.314 323 V C 0.257 176.361 176.094 0.017 0.000 1.138 323 V CA -0.942 61.371 62.300 0.022 0.000 1.034 323 V CB 2.363 34.198 31.823 0.020 0.000 1.075 323 V HN 0.147 nan 8.190 nan 0.000 0.442 324 R N -0.204 120.301 120.500 0.009 0.000 2.404 324 R HA 0.326 4.666 4.340 0.000 0.000 0.291 324 R C 0.657 176.952 176.300 -0.008 0.000 1.025 324 R CA -0.516 55.584 56.100 -0.000 0.000 0.991 324 R CB 0.820 31.120 30.300 -0.001 0.000 1.053 324 R HN 0.835 nan 8.270 nan 0.000 0.479 325 C N 1.418 120.704 119.300 -0.022 0.000 2.403 325 C HA -0.142 4.318 4.460 0.000 0.000 0.279 325 C C 2.138 177.116 174.990 -0.021 0.000 1.269 325 C CA 1.248 60.248 59.018 -0.031 0.000 1.774 325 C CB -0.865 26.841 27.740 -0.056 0.000 1.993 325 C HN 0.903 nan 8.230 nan 0.000 0.496 326 D N 0.793 121.183 120.400 -0.017 0.000 2.149 326 D HA -0.115 4.525 4.640 0.000 0.000 0.201 326 D C 1.948 178.245 176.300 -0.005 0.000 0.972 326 D CA 1.006 54.999 54.000 -0.012 0.000 0.835 326 D CB -0.701 40.093 40.800 -0.011 0.000 0.966 326 D HN 0.455 nan 8.370 nan 0.000 0.476 327 L N 0.250 121.472 121.223 -0.002 0.000 2.027 327 L HA -0.057 4.283 4.340 0.000 0.000 0.206 327 L C 2.871 179.744 176.870 0.005 0.000 1.074 327 L CA 0.712 55.554 54.840 0.003 0.000 0.745 327 L CB -0.293 41.769 42.059 0.006 0.000 0.898 327 L HN -0.059 nan 8.230 nan 0.000 0.433 328 I N -0.117 120.455 120.570 0.004 0.000 2.286 328 I HA -0.279 3.891 4.170 0.000 0.000 0.248 328 I C 2.758 178.881 176.117 0.010 0.000 1.115 328 I CA 1.047 62.352 61.300 0.007 0.000 1.392 328 I CB -0.381 37.620 38.000 0.003 0.000 1.065 328 I HN 0.209 nan 8.210 nan 0.000 0.418 329 A N 0.348 123.170 122.820 0.003 0.000 1.933 329 A HA -0.233 4.087 4.320 0.000 0.000 0.218 329 A C 2.005 179.594 177.584 0.008 0.000 1.175 329 A CA 1.900 53.940 52.037 0.005 0.000 0.628 329 A CB -0.500 18.497 19.000 -0.004 0.000 0.814 329 A HN 0.342 nan 8.150 nan 0.000 0.444 330 D N -0.384 120.019 120.400 0.005 0.000 2.117 330 D HA -0.086 4.554 4.640 0.000 0.000 0.198 330 D C 2.132 178.437 176.300 0.009 0.000 0.982 330 D CA 1.460 55.462 54.000 0.004 0.000 0.828 330 D CB -0.611 40.191 40.800 0.002 0.000 0.967 330 D HN 0.436 nan 8.370 nan 0.000 0.464 331 G N 1.205 110.015 108.800 0.015 0.000 2.440 331 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 331 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 331 G C 1.829 176.752 174.900 0.040 0.000 1.154 331 G CA 0.353 45.466 45.100 0.022 0.000 0.767 331 G HN 0.263 nan 8.290 nan 0.000 0.552 332 I N 0.466 121.069 120.570 0.055 0.000 2.226 332 I HA -0.132 4.038 4.170 0.000 0.000 0.245 332 I C 2.656 178.806 176.117 0.055 0.000 1.100 332 I CA 0.779 62.143 61.300 0.108 0.000 1.374 332 I CB -0.224 37.841 38.000 0.109 0.000 1.057 332 I HN 0.164 nan 8.210 nan 0.000 0.413 333 I N 0.774 121.353 120.570 0.015 0.000 2.202 333 I HA -0.195 3.975 4.170 0.000 0.000 0.242 333 I C 2.732 178.827 176.117 -0.035 0.000 1.091 333 I CA 1.638 62.926 61.300 -0.020 0.000 1.368 333 I CB -0.951 37.039 38.000 -0.016 0.000 1.058 333 I HN 0.255 nan 8.210 nan 0.000 0.410 334 G N 0.573 109.362 108.800 -0.018 0.000 2.440 334 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 334 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 334 G C 1.851 176.728 174.900 -0.038 0.000 1.154 334 G CA 0.931 46.016 45.100 -0.024 0.000 0.767 334 G HN 0.495 nan 8.290 nan 0.000 0.552 335 A N 0.242 123.051 122.820 -0.019 0.000 1.845 335 A HA 0.034 4.354 4.320 0.000 0.000 0.215 335 A C 2.620 180.115 177.584 -0.149 0.000 1.195 335 A CA 2.018 54.044 52.037 -0.019 0.000 0.616 335 A CB -0.932 18.147 19.000 0.132 0.000 0.832 335 A HN 0.290 nan 8.150 nan 0.000 0.443 336 V N 0.071 119.831 119.914 -0.257 0.000 2.324 336 V HA -0.328 3.792 4.120 0.000 0.000 0.250 336 V C 3.059 179.002 176.094 -0.251 0.000 1.060 336 V CA 2.254 64.296 62.300 -0.429 0.000 1.042 336 V CB -1.371 30.239 31.823 -0.355 0.000 0.650 336 V HN 0.653 nan 8.190 nan 0.000 0.450 337 A N -0.778 121.949 122.820 -0.154 0.000 1.877 337 A HA -0.278 4.042 4.320 0.000 0.000 0.216 337 A C 2.320 179.846 177.584 -0.096 0.000 1.186 337 A CA 2.026 53.998 52.037 -0.107 0.000 0.620 337 A CB -0.511 18.446 19.000 -0.073 0.000 0.822 337 A HN 0.616 nan 8.150 nan 0.000 0.443 338 E N -0.433 119.713 120.200 -0.090 0.000 2.152 338 E HA -0.077 4.273 4.350 0.000 0.000 0.192 338 E C 1.762 178.313 176.600 -0.082 0.000 0.983 338 E CA 1.107 57.463 56.400 -0.072 0.000 0.818 338 E CB 0.019 29.685 29.700 -0.058 0.000 0.758 338 E HN 0.362 nan 8.360 nan 0.000 0.467 339 V N -0.048 119.797 119.914 -0.114 0.000 2.488 339 V HA 0.020 4.140 4.120 0.000 0.000 0.246 339 V C 1.304 177.331 176.094 -0.112 0.000 1.046 339 V CA 1.082 63.315 62.300 -0.112 0.000 1.053 339 V CB -0.122 31.615 31.823 -0.142 0.000 0.679 339 V HN 0.521 nan 8.190 nan 0.000 0.458 340 G N 0.998 109.715 108.800 -0.139 0.000 2.370 340 G HA2 -0.184 3.776 3.960 0.000 0.000 0.268 340 G HA3 -0.184 3.776 3.960 0.000 0.000 0.268 340 G C -0.092 174.731 174.900 -0.128 0.000 1.122 340 G CA -0.010 45.021 45.100 -0.115 0.000 0.963 340 G HN 0.386 nan 8.290 nan 0.000 0.500 341 V N 0.162 119.959 119.914 -0.196 0.000 2.557 341 V HA 0.023 4.143 4.120 0.000 0.000 0.301 341 V C 1.384 177.409 176.094 -0.114 0.000 1.026 341 V CA 1.185 63.370 62.300 -0.192 0.000 1.137 341 V CB 0.615 32.237 31.823 -0.334 0.000 0.917 341 V HN 0.603 nan 8.190 nan 0.000 0.484 342 N N 2.602 121.259 118.700 -0.071 0.000 2.320 342 N HA 0.304 5.044 4.740 0.000 0.000 0.237 342 N C -0.402 175.091 175.510 -0.029 0.000 1.129 342 N CA -0.216 52.807 53.050 -0.045 0.000 0.854 342 N CB 0.818 39.287 38.487 -0.031 0.000 1.083 342 N HN 0.657 nan 8.380 nan 0.000 0.504 343 V N -3.320 116.576 119.914 -0.030 0.000 3.159 343 V HA 0.642 4.762 4.120 0.000 0.000 0.308 343 V C -2.941 173.148 176.094 -0.009 0.000 1.190 343 V CA -2.661 59.635 62.300 -0.008 0.000 1.037 343 V CB 1.733 33.565 31.823 0.014 0.000 1.060 343 V HN -0.194 nan 8.190 nan 0.000 0.437 344 P HA 0.370 nan 4.420 nan 0.000 0.268 344 P C -0.936 176.378 177.300 0.024 0.000 1.205 344 P CA 0.047 63.151 63.100 0.006 0.000 0.771 344 P CB 0.790 32.496 31.700 0.010 0.000 0.858 345 V N 4.172 124.100 119.914 0.023 0.000 2.447 345 V HA 0.203 4.323 4.120 0.000 0.000 0.292 345 V C -0.154 175.968 176.094 0.048 0.000 1.021 345 V CA -0.617 61.719 62.300 0.060 0.000 0.850 345 V CB 2.089 33.952 31.823 0.067 0.000 1.005 345 V HN 0.198 nan 8.190 nan 0.000 0.426 346 V N 6.135 126.077 119.914 0.047 0.000 2.370 346 V HA 0.503 4.623 4.120 0.000 0.000 0.279 346 V C -0.009 176.104 176.094 0.031 0.000 1.029 346 V CA -0.409 61.907 62.300 0.027 0.000 0.870 346 V CB 1.745 33.575 31.823 0.013 0.000 0.984 346 V HN 0.603 nan 8.190 nan 0.000 0.451 347 V N 5.574 125.501 119.914 0.022 0.000 2.667 347 V HA 0.672 4.792 4.120 0.000 0.000 0.308 347 V C 0.017 176.109 176.094 -0.003 0.000 1.048 347 V CA -0.864 61.446 62.300 0.018 0.000 0.928 347 V CB 2.142 33.981 31.823 0.027 0.000 1.004 347 V HN 0.745 nan 8.190 nan 0.000 0.444 348 R N 3.961 124.454 120.500 -0.011 0.000 2.521 348 R HA 0.510 4.850 4.340 0.000 0.000 0.295 348 R C -1.731 174.545 176.300 -0.040 0.000 1.183 348 R CA -0.365 55.720 56.100 -0.025 0.000 0.957 348 R CB 1.098 31.387 30.300 -0.019 0.000 1.171 348 R HN 0.709 nan 8.270 nan 0.000 0.494 349 L N 2.357 123.544 121.223 -0.060 0.000 2.322 349 L HA 0.530 4.870 4.340 0.000 0.000 0.279 349 L C -0.072 176.699 176.870 -0.165 0.000 1.036 349 L CA -0.706 54.080 54.840 -0.090 0.000 0.807 349 L CB 1.751 43.769 42.059 -0.068 0.000 1.226 349 L HN 0.456 nan 8.230 nan 0.000 0.433 350 E N 0.865 120.900 120.200 -0.275 0.000 2.343 350 E HA 0.723 5.073 4.350 0.000 0.000 0.278 350 E C -0.396 175.837 176.600 -0.611 0.000 0.910 350 E CA 0.319 56.412 56.400 -0.512 0.000 0.757 350 E CB 2.107 31.316 29.700 -0.818 0.000 1.218 350 E HN 0.720 nan 8.360 nan 0.000 0.435 351 G N 2.988 111.496 108.800 -0.487 0.000 2.301 351 G HA2 -0.141 3.819 3.960 0.000 0.000 0.194 351 G HA3 -0.141 3.819 3.960 0.000 0.000 0.194 351 G C -0.887 173.941 174.900 -0.121 0.000 1.266 351 G CA -0.478 44.459 45.100 -0.272 0.000 1.210 351 G HN 0.607 nan 8.290 nan 0.000 0.524 352 N N 2.130 120.797 118.700 -0.054 0.000 2.438 352 N HA 0.343 5.083 4.740 0.000 0.000 0.267 352 N C 0.702 176.189 175.510 -0.038 0.000 1.222 352 N CA 0.992 54.024 53.050 -0.030 0.000 0.930 352 N CB -0.117 38.366 38.487 -0.006 0.000 1.083 352 N HN 0.658 nan 8.380 nan 0.000 0.476 353 N N 1.380 120.058 118.700 -0.036 0.000 2.776 353 N HA -0.213 4.527 4.740 0.000 0.000 0.249 353 N C 0.554 176.036 175.510 -0.047 0.000 1.111 353 N CA 0.778 53.808 53.050 -0.034 0.000 0.711 353 N CB -1.375 37.099 38.487 -0.023 0.000 1.065 353 N HN 0.634 nan 8.380 nan 0.000 0.556 354 A N 0.188 122.967 122.820 -0.069 0.000 1.917 354 A HA -0.222 4.098 4.320 0.000 0.000 0.219 354 A C 2.077 179.624 177.584 -0.061 0.000 1.182 354 A CA 1.998 53.983 52.037 -0.086 0.000 0.633 354 A CB -0.201 18.725 19.000 -0.123 0.000 0.819 354 A HN 0.595 nan 8.150 nan 0.000 0.448 355 E N -1.051 119.120 120.200 -0.048 0.000 2.076 355 E HA -0.080 4.270 4.350 0.000 0.000 0.190 355 E C 1.919 178.503 176.600 -0.028 0.000 0.979 355 E CA 0.842 57.221 56.400 -0.035 0.000 0.807 355 E CB -0.221 29.461 29.700 -0.029 0.000 0.761 355 E HN 0.482 nan 8.360 nan 0.000 0.454 356 L N 0.869 122.077 121.223 -0.026 0.000 2.127 356 L HA -0.085 4.255 4.340 0.000 0.000 0.211 356 L C 1.998 178.856 176.870 -0.020 0.000 1.089 356 L CA 2.174 57.003 54.840 -0.020 0.000 0.757 356 L CB -0.805 41.243 42.059 -0.017 0.000 0.899 356 L HN 0.111 nan 8.230 nan 0.000 0.434 357 G N -1.296 107.490 108.800 -0.025 0.000 2.394 357 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 357 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 357 G C 1.619 176.506 174.900 -0.021 0.000 1.176 357 G CA 0.647 45.734 45.100 -0.023 0.000 0.786 357 G HN 0.623 nan 8.290 nan 0.000 0.533 358 A N 0.798 123.602 122.820 -0.026 0.000 1.948 358 A HA -0.096 4.224 4.320 0.000 0.000 0.220 358 A C 2.186 179.760 177.584 -0.018 0.000 1.177 358 A CA 2.258 54.281 52.037 -0.023 0.000 0.636 358 A CB -0.444 18.539 19.000 -0.028 0.000 0.815 358 A HN 0.418 nan 8.150 nan 0.000 0.449 359 K N 0.075 120.465 120.400 -0.017 0.000 1.985 359 K HA -0.204 4.116 4.320 0.000 0.000 0.210 359 K C 1.985 178.577 176.600 -0.012 0.000 1.047 359 K CA 1.822 58.100 56.287 -0.014 0.000 0.932 359 K CB -0.273 32.219 32.500 -0.013 0.000 0.716 359 K HN 0.480 nan 8.250 nan 0.000 0.439 360 K N 0.662 121.055 120.400 -0.012 0.000 2.113 360 K HA -0.179 4.142 4.320 0.000 0.000 0.208 360 K C 2.239 178.833 176.600 -0.011 0.000 1.047 360 K CA 1.543 57.824 56.287 -0.011 0.000 0.928 360 K CB -0.242 32.252 32.500 -0.010 0.000 0.716 360 K HN 0.231 nan 8.250 nan 0.000 0.446 361 L N 0.512 121.729 121.223 -0.010 0.000 2.044 361 L HA -0.125 4.215 4.340 0.000 0.000 0.205 361 L C 2.670 179.534 176.870 -0.011 0.000 1.075 361 L CA 1.016 55.850 54.840 -0.009 0.000 0.747 361 L CB -0.602 41.453 42.059 -0.006 0.000 0.903 361 L HN 0.207 nan 8.230 nan 0.000 0.435 362 A N -0.434 122.379 122.820 -0.011 0.000 2.019 362 A HA -0.203 4.117 4.320 0.000 0.000 0.219 362 A C 1.665 179.242 177.584 -0.012 0.000 1.164 362 A CA 1.831 53.862 52.037 -0.011 0.000 0.644 362 A CB -0.352 18.641 19.000 -0.011 0.000 0.805 362 A HN 0.418 nan 8.150 nan 0.000 0.449 363 D N -0.542 119.851 120.400 -0.012 0.000 2.360 363 D HA -0.013 4.627 4.640 0.000 0.000 0.210 363 D C 2.040 178.331 176.300 -0.014 0.000 1.047 363 D CA 0.946 54.939 54.000 -0.012 0.000 0.854 363 D CB -0.070 40.723 40.800 -0.011 0.000 0.936 363 D HN 0.578 nan 8.370 nan 0.000 0.514 364 S N 0.358 116.048 115.700 -0.016 0.000 2.440 364 S HA -0.112 4.358 4.470 0.000 0.000 0.240 364 S C 2.020 176.606 174.600 -0.022 0.000 1.014 364 S CA 1.491 59.679 58.200 -0.019 0.000 0.980 364 S CB -0.495 62.692 63.200 -0.022 0.000 0.775 364 S HN 0.344 nan 8.310 nan 0.000 0.499 365 G N 0.713 109.501 108.800 -0.020 0.000 2.284 365 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 365 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 365 G C 0.151 175.035 174.900 -0.026 0.000 0.997 365 G CA 0.588 45.675 45.100 -0.021 0.000 0.621 365 G HN 0.585 nan 8.290 nan 0.000 0.534 366 L N 0.020 121.225 121.223 -0.031 0.000 2.482 366 L HA 0.343 4.683 4.340 0.000 0.000 0.242 366 L C 1.216 178.064 176.870 -0.036 0.000 1.210 366 L CA -0.616 54.199 54.840 -0.041 0.000 0.819 366 L CB 0.116 42.142 42.059 -0.055 0.000 1.203 366 L HN 0.096 nan 8.230 nan 0.000 0.495 367 N N 1.688 120.362 118.700 -0.044 0.000 3.178 367 N HA 0.213 4.953 4.740 0.000 0.000 0.300 367 N C -1.068 174.425 175.510 -0.029 0.000 1.242 367 N CA 0.112 53.142 53.050 -0.034 0.000 1.192 367 N CB -0.414 38.051 38.487 -0.037 0.000 1.463 367 N HN 0.350 nan 8.380 nan 0.000 0.539 368 I N 2.799 123.356 120.570 -0.022 0.000 2.448 368 I HA 0.264 4.434 4.170 0.000 0.000 0.281 368 I C -0.461 175.653 176.117 -0.005 0.000 1.027 368 I CA -0.942 60.352 61.300 -0.010 0.000 1.111 368 I CB 1.246 39.240 38.000 -0.011 0.000 1.236 368 I HN -0.038 nan 8.210 nan 0.000 0.452 369 I N 5.687 126.257 120.570 0.000 0.000 2.379 369 I HA 0.238 4.408 4.170 0.000 0.000 0.290 369 I C 0.851 176.968 176.117 -0.001 0.000 1.063 369 I CA 0.236 61.535 61.300 -0.002 0.000 1.351 369 I CB 1.107 39.107 38.000 -0.001 0.000 1.410 369 I HN 0.566 nan 8.210 nan 0.000 0.505 370 A N 6.343 129.159 122.820 -0.006 0.000 2.506 370 A HA 0.772 5.092 4.320 0.000 0.000 0.320 370 A C 0.574 178.150 177.584 -0.013 0.000 1.424 370 A CA -0.500 51.531 52.037 -0.009 0.000 1.044 370 A CB -0.332 18.661 19.000 -0.012 0.000 1.140 370 A HN 0.809 nan 8.150 nan 0.000 0.538 371 A N 3.022 125.834 122.820 -0.015 0.000 2.346 371 A HA 0.546 4.866 4.320 0.000 0.000 0.252 371 A C 0.310 177.880 177.584 -0.024 0.000 1.089 371 A CA -0.089 51.936 52.037 -0.019 0.000 0.797 371 A CB 0.209 19.196 19.000 -0.022 0.000 1.047 371 A HN 0.713 nan 8.150 nan 0.000 0.494 372 K N 0.658 121.044 120.400 -0.023 0.000 2.575 372 K HA 0.549 4.869 4.320 0.000 0.000 0.236 372 K C -0.166 176.421 176.600 -0.022 0.000 0.976 372 K CA 0.307 56.580 56.287 -0.024 0.000 0.985 372 K CB 1.332 33.822 32.500 -0.018 0.000 1.198 372 K HN 1.640 nan 8.250 nan 0.000 0.464 373 G N 1.326 110.111 108.800 -0.025 0.000 2.719 373 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 373 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 373 G C -0.052 174.835 174.900 -0.021 0.000 1.201 373 G CA -0.838 44.252 45.100 -0.017 0.000 0.768 373 G HN 0.430 nan 8.290 nan 0.000 0.629 374 L N 1.389 122.606 121.223 -0.009 0.000 2.046 374 L HA 0.063 4.403 4.340 0.000 0.000 0.208 374 L C 3.009 179.840 176.870 -0.065 0.000 1.077 374 L CA 3.405 58.234 54.840 -0.018 0.000 0.747 374 L CB -0.891 41.177 42.059 0.015 0.000 0.896 374 L HN 0.857 nan 8.230 nan 0.000 0.432 375 T N -0.829 113.686 114.554 -0.065 0.000 2.720 375 T HA -0.220 4.130 4.350 0.000 0.000 0.268 375 T C 1.488 176.079 174.700 -0.181 0.000 1.037 375 T CA 1.555 63.565 62.100 -0.150 0.000 1.144 375 T CB -0.363 68.486 68.868 -0.033 0.000 0.864 375 T HN 0.501 nan 8.240 nan 0.000 0.444 376 D N 1.323 121.671 120.400 -0.086 0.000 2.087 376 D HA -0.088 4.552 4.640 0.000 0.000 0.192 376 D C 2.322 178.575 176.300 -0.078 0.000 0.993 376 D CA 1.615 55.576 54.000 -0.065 0.000 0.828 376 D CB -0.556 40.224 40.800 -0.033 0.000 0.968 376 D HN 0.298 nan 8.370 nan 0.000 0.448 377 A N 0.717 123.498 122.820 -0.066 0.000 1.903 377 A HA -0.156 4.164 4.320 0.000 0.000 0.219 377 A C 2.466 180.006 177.584 -0.073 0.000 1.191 377 A CA 3.250 55.254 52.037 -0.054 0.000 0.638 377 A CB -1.410 17.567 19.000 -0.039 0.000 0.823 377 A HN 0.413 nan 8.150 nan 0.000 0.451 378 A N -0.930 121.812 122.820 -0.130 0.000 1.883 378 A HA -0.248 4.072 4.320 0.000 0.000 0.217 378 A C 2.129 179.629 177.584 -0.141 0.000 1.186 378 A CA 1.782 53.722 52.037 -0.163 0.000 0.624 378 A CB -0.701 18.109 19.000 -0.317 0.000 0.822 378 A HN 0.690 nan 8.150 nan 0.000 0.444 379 Q N -0.673 119.015 119.800 -0.186 0.000 2.135 379 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 379 Q C 2.337 178.326 176.000 -0.018 0.000 0.981 379 Q CA 1.630 57.395 55.803 -0.065 0.000 0.856 379 Q CB -0.248 28.470 28.738 -0.033 0.000 0.902 379 Q HN 0.754 nan 8.270 nan 0.000 0.425 380 Q N 0.115 119.898 119.800 -0.028 0.000 2.046 380 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 380 Q C 2.475 178.474 176.000 -0.001 0.000 0.975 380 Q CA 1.842 57.639 55.803 -0.010 0.000 0.836 380 Q CB -0.259 28.472 28.738 -0.012 0.000 0.896 380 Q HN 0.431 nan 8.270 nan 0.000 0.428 381 V N -1.896 118.016 119.914 -0.004 0.000 2.343 381 V HA -0.174 3.946 4.120 0.000 0.000 0.247 381 V C 2.277 178.381 176.094 0.016 0.000 1.051 381 V CA 1.465 63.770 62.300 0.009 0.000 1.036 381 V CB -1.115 30.715 31.823 0.011 0.000 0.654 381 V HN 0.062 nan 8.190 nan 0.000 0.451 382 V N 1.133 121.058 119.914 0.018 0.000 2.407 382 V HA -0.190 3.930 4.120 0.000 0.000 0.248 382 V C 3.067 179.178 176.094 0.029 0.000 1.055 382 V CA 2.156 64.475 62.300 0.032 0.000 1.049 382 V CB -1.395 30.459 31.823 0.052 0.000 0.662 382 V HN 0.673 nan 8.190 nan 0.000 0.455 383 A N 0.445 123.279 122.820 0.023 0.000 1.835 383 A HA -0.104 4.216 4.320 0.000 0.000 0.215 383 A C 2.416 180.011 177.584 0.017 0.000 1.199 383 A CA 1.917 53.966 52.037 0.020 0.000 0.615 383 A CB -1.105 17.904 19.000 0.016 0.000 0.838 383 A HN 0.628 nan 8.150 nan 0.000 0.444 384 A N -0.956 121.872 122.820 0.015 0.000 2.255 384 A HA 0.201 4.521 4.320 0.000 0.000 0.218 384 A C 1.114 178.707 177.584 0.016 0.000 1.175 384 A CA 1.428 53.473 52.037 0.014 0.000 0.682 384 A CB -0.813 18.195 19.000 0.014 0.000 0.784 384 A HN 0.320 nan 8.150 nan 0.000 0.482 385 V N 0.000 119.926 119.914 0.019 0.000 2.409 385 V HA 0.000 4.120 4.120 0.000 0.000 0.244 385 V CA 0.000 62.312 62.300 0.021 0.000 1.235 385 V CB 0.000 31.838 31.823 0.025 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556