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 3knh_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.933 174.900 0.054 0.000 0.946 2 G CA 0.000 45.130 45.100 0.051 0.000 0.502 3 R N 0.602 121.148 120.500 0.077 0.000 3.610 3 R HA -0.334 4.006 4.340 -0.000 0.000 0.274 3 R C 0.786 177.174 176.300 0.147 0.000 1.123 3 R CA 1.920 58.076 56.100 0.094 0.000 0.747 3 R CB -3.000 27.337 30.300 0.061 0.000 1.149 3 R HN 2.199 nan 8.270 nan 0.000 0.471 4 Y N -1.397 118.904 120.300 0.002 0.000 2.760 4 Y HA -0.499 4.051 4.550 -0.000 0.000 0.475 4 Y C 0.806 176.702 175.900 -0.006 0.000 1.103 4 Y CA 1.877 59.973 58.100 -0.007 0.000 2.871 4 Y CB -0.936 37.512 38.460 -0.020 0.000 1.108 4 Y HN 0.589 nan 8.280 nan 0.000 0.606 5 I N -0.557 119.657 120.570 -0.593 0.000 8.541 5 I HA 0.169 4.339 4.170 -0.000 0.000 0.238 5 I C 0.169 175.530 176.117 -1.259 0.000 1.858 5 I CA 1.162 62.092 61.300 -0.617 0.000 2.037 5 I CB -1.028 36.769 38.000 -0.338 0.000 3.850 5 I HN 1.810 nan 8.210 nan 0.000 0.169 6 G N 4.119 112.570 108.800 -0.581 0.000 2.422 6 G HA2 0.073 4.033 3.960 -0.000 0.000 0.607 6 G HA3 0.073 4.033 3.960 -0.000 0.000 0.607 6 G C -3.122 171.773 174.900 -0.010 0.000 1.270 6 G CA -0.593 44.287 45.100 -0.367 0.000 0.992 6 G HN 0.586 nan 8.290 nan 0.000 0.499 7 P HA 0.358 nan 4.420 nan 0.000 0.267 7 P C 0.558 177.985 177.300 0.211 0.000 1.195 7 P CA 0.104 63.280 63.100 0.127 0.000 0.773 7 P CB 0.965 32.720 31.700 0.093 0.000 0.837 8 V N 0.617 120.586 119.914 0.091 0.000 3.668 8 V HA 0.014 4.134 4.120 -0.000 0.000 0.199 8 V C 1.059 177.133 176.094 -0.034 0.000 1.241 8 V CA 0.520 62.845 62.300 0.042 0.000 1.308 8 V CB -0.177 31.665 31.823 0.031 0.000 1.411 8 V HN 0.480 nan 8.190 nan 0.000 0.535 9 C N 3.404 122.680 119.300 -0.041 0.000 3.461 9 C HA 0.207 4.667 4.460 -0.000 0.000 0.525 9 C C 1.830 176.780 174.990 -0.066 0.000 1.028 9 C CA 1.038 60.014 59.018 -0.070 0.000 1.068 9 C CB -2.169 25.532 27.740 -0.064 0.000 1.402 9 C HN 0.574 nan 8.230 nan 0.000 0.612 10 R N 0.740 121.199 120.500 -0.068 0.000 2.676 10 R HA 0.119 4.459 4.340 -0.000 0.000 0.241 10 R C 0.822 177.072 176.300 -0.083 0.000 0.964 10 R CA 0.164 56.228 56.100 -0.060 0.000 1.054 10 R CB -0.001 30.287 30.300 -0.021 0.000 1.603 10 R HN 0.551 nan 8.270 nan 0.000 0.577 11 L N -2.207 118.950 121.223 -0.110 0.000 2.966 11 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 11 L C 1.459 178.241 176.870 -0.146 0.000 1.165 11 L CA -0.508 54.251 54.840 -0.135 0.000 0.978 11 L CB 0.355 42.305 42.059 -0.181 0.000 1.337 11 L HN -0.069 nan 8.230 nan 0.000 0.563 12 C N 1.238 120.452 119.300 -0.144 0.000 2.419 12 C HA 0.012 4.472 4.460 -0.000 0.000 0.281 12 C C 2.100 176.996 174.990 -0.157 0.000 1.336 12 C CA 0.772 59.687 59.018 -0.171 0.000 1.770 12 C CB -0.760 26.878 27.740 -0.169 0.000 1.929 12 C HN 0.641 nan 8.230 nan 0.000 0.509 13 R N -1.115 119.305 120.500 -0.133 0.000 2.748 13 R HA 0.635 4.975 4.340 -0.000 0.000 0.220 13 R C 1.151 177.395 176.300 -0.095 0.000 1.404 13 R CA -0.292 55.738 56.100 -0.116 0.000 1.039 13 R CB -0.061 30.160 30.300 -0.132 0.000 1.904 13 R HN -0.078 nan 8.270 nan 0.000 0.529 14 R N -0.883 119.578 120.500 -0.064 0.000 3.075 14 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 14 R C 1.125 177.389 176.300 -0.059 0.000 0.799 14 R CA 2.377 58.448 56.100 -0.048 0.000 1.783 14 R CB -1.957 28.307 30.300 -0.060 0.000 1.344 14 R HN 0.788 nan 8.270 nan 0.000 0.587 15 E N -0.026 120.123 120.200 -0.084 0.000 2.435 15 E HA 0.277 4.627 4.350 -0.000 0.000 0.195 15 E C 1.397 177.953 176.600 -0.073 0.000 1.029 15 E CA 1.442 57.788 56.400 -0.091 0.000 0.865 15 E CB -0.075 29.555 29.700 -0.116 0.000 0.833 15 E HN 0.696 nan 8.360 nan 0.000 0.510 16 G N -0.012 108.750 108.800 -0.063 0.000 5.259 16 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.288 16 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.288 16 G C 0.302 175.164 174.900 -0.064 0.000 1.534 16 G CA -0.033 45.039 45.100 -0.048 0.000 1.031 16 G HN 0.178 nan 8.290 nan 0.000 0.724 17 V N 3.031 122.906 119.914 -0.066 0.000 2.872 17 V HA 0.207 4.327 4.120 -0.000 0.000 0.302 17 V C 1.192 177.213 176.094 -0.123 0.000 1.166 17 V CA 1.447 63.702 62.300 -0.075 0.000 1.298 17 V CB 1.029 32.812 31.823 -0.066 0.000 0.894 17 V HN 0.787 nan 8.190 nan 0.000 0.509 18 K N 3.251 123.560 120.400 -0.151 0.000 2.270 18 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 18 K C -1.088 175.263 176.600 -0.415 0.000 1.023 18 K CA -0.548 55.585 56.287 -0.258 0.000 0.955 18 K CB 0.627 32.979 32.500 -0.246 0.000 0.975 18 K HN 0.453 nan 8.250 nan 0.000 0.471 19 L N 3.918 124.859 121.223 -0.470 0.000 2.370 19 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 19 L C -1.227 175.275 176.870 -0.613 0.000 1.002 19 L CA -0.475 54.069 54.840 -0.494 0.000 0.818 19 L CB 1.678 43.579 42.059 -0.264 0.000 1.325 19 L HN 0.586 nan 8.230 nan 0.000 0.418 20 Y N 3.399 123.621 120.300 -0.130 0.000 2.921 20 Y HA 0.351 4.901 4.550 -0.000 0.000 0.346 20 Y C 0.741 176.512 175.900 -0.216 0.000 1.182 20 Y CA -0.299 57.679 58.100 -0.203 0.000 1.319 20 Y CB 0.063 38.392 38.460 -0.219 0.000 1.403 20 Y HN 0.426 nan 8.280 nan 0.000 0.554 21 L N 0.234 121.389 121.223 -0.114 0.000 2.585 21 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 21 L C 1.561 178.371 176.870 -0.101 0.000 1.113 21 L CA 0.611 55.373 54.840 -0.130 0.000 0.876 21 L CB 0.100 42.087 42.059 -0.120 0.000 1.072 21 L HN 0.351 nan 8.230 nan 0.000 0.468 22 K N -0.427 119.919 120.400 -0.090 0.000 2.354 22 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 22 K C 1.609 178.171 176.600 -0.064 0.000 1.045 22 K CA 0.619 56.867 56.287 -0.066 0.000 1.026 22 K CB 0.802 33.269 32.500 -0.056 0.000 0.866 22 K HN 0.215 nan 8.250 nan 0.000 0.530 23 G N 1.969 110.695 108.800 -0.123 0.000 3.639 23 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.224 23 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.224 23 G C 1.154 175.989 174.900 -0.107 0.000 1.339 23 G CA 0.898 45.929 45.100 -0.116 0.000 0.933 23 G HN 0.320 nan 8.290 nan 0.000 0.568 24 E N -0.356 119.841 120.200 -0.004 0.000 2.256 24 E HA 0.205 4.555 4.350 -0.000 0.000 0.198 24 E C 2.492 179.146 176.600 0.089 0.000 0.908 24 E CA 0.280 56.730 56.400 0.082 0.000 0.915 24 E CB 0.070 29.814 29.700 0.073 0.000 0.890 24 E HN 0.495 nan 8.360 nan 0.000 0.484 25 R N 0.180 120.703 120.500 0.039 0.000 2.075 25 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 25 R C 2.268 178.597 176.300 0.048 0.000 1.114 25 R CA 0.815 56.940 56.100 0.041 0.000 0.972 25 R CB -0.343 29.966 30.300 0.015 0.000 0.869 25 R HN 0.132 nan 8.270 nan 0.000 0.437 26 C N 0.102 119.400 119.300 -0.003 0.000 2.400 26 C HA -0.136 4.324 4.460 -0.000 0.000 0.291 26 C C 2.031 177.112 174.990 0.152 0.000 1.372 26 C CA 0.718 59.728 59.018 -0.013 0.000 1.800 26 C CB -1.047 26.635 27.740 -0.097 0.000 1.869 26 C HN 0.521 nan 8.230 nan 0.000 0.533 27 Y N -0.295 120.089 120.300 0.140 0.000 2.478 27 Y HA 0.080 4.630 4.550 -0.000 0.000 0.261 27 Y C 1.547 177.490 175.900 0.072 0.000 1.127 27 Y CA -0.512 57.667 58.100 0.132 0.000 1.288 27 Y CB 0.190 38.702 38.460 0.087 0.000 1.084 27 Y HN 0.244 nan 8.280 nan 0.000 0.530 28 S N 2.074 117.898 115.700 0.207 0.000 2.632 28 S HA 0.108 4.578 4.470 -0.000 0.000 0.267 28 S C -2.211 172.440 174.600 0.085 0.000 1.276 28 S CA -1.282 56.986 58.200 0.115 0.000 0.998 28 S CB 0.437 63.683 63.200 0.078 0.000 0.953 28 S HN 0.058 nan 8.310 nan 0.000 0.547 29 P HA 0.163 nan 4.420 nan 0.000 0.237 29 P C -0.444 176.870 177.300 0.023 0.000 1.723 29 P CA 0.022 63.143 63.100 0.036 0.000 0.882 29 P CB -0.931 30.784 31.700 0.025 0.000 1.810 30 K N -1.978 118.436 120.400 0.024 0.000 2.929 30 K HA 0.094 4.414 4.320 -0.000 0.000 0.155 30 K C 0.610 177.207 176.600 -0.004 0.000 1.096 30 K CA -0.295 55.996 56.287 0.005 0.000 1.123 30 K CB -1.045 31.460 32.500 0.007 0.000 0.757 30 K HN 0.047 nan 8.250 nan 0.000 0.405 31 C N 1.367 120.666 119.300 -0.003 0.000 2.507 31 C HA 0.523 4.983 4.460 -0.000 0.000 0.301 31 C C 1.510 176.465 174.990 -0.060 0.000 1.351 31 C CA 0.537 59.540 59.018 -0.026 0.000 1.650 31 C CB -2.013 25.714 27.740 -0.022 0.000 1.676 31 C HN 0.745 nan 8.230 nan 0.000 0.594 32 A N -0.641 122.145 122.820 -0.057 0.000 2.945 32 A HA -0.337 3.983 4.320 -0.000 0.000 0.263 32 A C 1.156 178.671 177.584 -0.115 0.000 1.293 32 A CA 1.922 53.908 52.037 -0.085 0.000 0.944 32 A CB -2.247 16.700 19.000 -0.089 0.000 1.093 32 A HN 0.906 nan 8.150 nan 0.000 0.786 33 M N -1.533 118.010 119.600 -0.094 0.000 2.657 33 M HA 0.311 4.791 4.480 -0.000 0.000 0.262 33 M C 1.276 177.533 176.300 -0.073 0.000 1.213 33 M CA 2.038 57.277 55.300 -0.102 0.000 1.182 33 M CB 0.145 32.681 32.600 -0.106 0.000 1.303 33 M HN 0.289 nan 8.290 nan 0.000 0.501 34 E N -0.389 119.784 120.200 -0.045 0.000 2.427 34 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 34 E C 1.730 178.313 176.600 -0.029 0.000 1.028 34 E CA 0.694 57.080 56.400 -0.023 0.000 0.864 34 E CB 0.165 29.864 29.700 -0.002 0.000 0.813 34 E HN 0.451 nan 8.360 nan 0.000 0.514 35 R N -0.254 120.214 120.500 -0.053 0.000 2.142 35 R HA 0.252 4.592 4.340 -0.000 0.000 0.204 35 R C 0.326 176.565 176.300 -0.102 0.000 1.059 35 R CA 0.420 56.485 56.100 -0.057 0.000 1.055 35 R CB 0.464 30.731 30.300 -0.056 0.000 0.976 35 R HN -0.122 nan 8.270 nan 0.000 0.483 36 R N 1.647 122.027 120.500 -0.200 0.000 2.639 36 R HA 0.206 4.546 4.340 -0.000 0.000 0.273 36 R C -2.366 173.661 176.300 -0.454 0.000 1.732 36 R CA -1.244 54.584 56.100 -0.454 0.000 1.586 36 R CB 1.512 31.433 30.300 -0.632 0.000 1.263 36 R HN 0.013 nan 8.270 nan 0.000 0.615 37 P HA -0.114 nan 4.420 nan 0.000 0.279 37 P C -1.139 176.173 177.300 0.020 0.000 1.451 37 P CA 0.568 63.625 63.100 -0.071 0.000 0.783 37 P CB -0.294 31.415 31.700 0.015 0.000 1.490 38 Y N -3.613 116.674 120.300 -0.021 0.000 2.492 38 Y HA 0.741 5.291 4.550 -0.000 0.000 0.346 38 Y C -2.884 173.005 175.900 -0.019 0.000 0.997 38 Y CA -4.204 53.886 58.100 -0.017 0.000 1.025 38 Y CB -0.236 38.219 38.460 -0.009 0.000 1.263 38 Y HN -0.312 nan 8.280 nan 0.000 0.454 39 P HA -0.099 nan 4.420 nan 0.000 0.272 39 P C -2.393 174.982 177.300 0.126 0.000 1.194 39 P CA 0.003 63.162 63.100 0.099 0.000 0.777 39 P CB 0.154 31.911 31.700 0.094 0.000 0.814 40 P HA 0.291 nan 4.420 nan 0.000 0.282 40 P C -0.084 177.258 177.300 0.070 0.000 1.287 40 P CA 0.151 63.277 63.100 0.044 0.000 0.792 40 P CB 0.549 32.249 31.700 0.001 0.000 1.163 41 G N -0.323 108.506 108.800 0.048 0.000 2.758 41 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 41 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 41 G C 0.672 175.565 174.900 -0.011 0.000 1.389 41 G CA 0.263 45.380 45.100 0.028 0.000 0.845 41 G HN 0.545 nan 8.290 nan 0.000 0.572 42 Q N -0.633 119.101 119.800 -0.111 0.000 2.268 42 Q HA -0.216 4.124 4.340 -0.000 0.000 0.213 42 Q C 1.279 176.987 176.000 -0.487 0.000 0.995 42 Q CA 2.333 57.944 55.803 -0.321 0.000 0.901 42 Q CB -0.099 28.359 28.738 -0.467 0.000 0.921 42 Q HN 0.714 nan 8.270 nan 0.000 0.421 43 H N -2.534 116.546 119.070 0.017 0.000 2.534 43 H HA 0.244 4.800 4.556 -0.000 0.000 0.250 43 H C 0.721 176.054 175.328 0.007 0.000 1.256 43 H CA 0.390 56.437 56.048 -0.003 0.000 1.000 43 H CB 0.542 30.301 29.762 -0.004 0.000 1.801 43 H HN 0.277 nan 8.280 nan 0.000 0.569 44 G N 0.866 109.722 108.800 0.093 0.000 2.712 44 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 44 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 44 G C 0.721 175.635 174.900 0.023 0.000 1.142 44 G CA -0.003 45.205 45.100 0.180 0.000 0.789 44 G HN 0.430 nan 8.290 nan 0.000 0.535 45 Q N -0.323 119.317 119.800 -0.266 0.000 3.230 45 Q HA 0.459 4.799 4.340 -0.000 0.000 0.303 45 Q C -0.815 175.043 176.000 -0.237 0.000 0.884 45 Q CA -0.619 54.866 55.803 -0.529 0.000 0.859 45 Q CB 0.713 28.754 28.738 -1.161 0.000 1.432 45 Q HN 0.181 nan 8.270 nan 0.000 0.403 46 K N 1.267 121.606 120.400 -0.102 0.000 2.426 46 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 46 K C -0.721 175.860 176.600 -0.031 0.000 0.941 46 K CA -1.047 55.216 56.287 -0.041 0.000 0.808 46 K CB 2.241 34.761 32.500 0.033 0.000 1.265 46 K HN 0.406 nan 8.250 nan 0.000 0.432 47 R N 2.542 123.025 120.500 -0.028 0.000 3.209 47 R HA -0.097 4.243 4.340 -0.000 0.000 0.307 47 R C -0.455 175.836 176.300 -0.016 0.000 0.723 47 R CA 0.657 56.744 56.100 -0.022 0.000 1.087 47 R CB -0.408 29.881 30.300 -0.019 0.000 0.904 47 R HN 0.632 nan 8.270 nan 0.000 0.383 48 A N 4.505 127.318 122.820 -0.011 0.000 2.366 48 A HA 0.323 4.642 4.320 -0.000 0.000 0.250 48 A C 0.185 177.765 177.584 -0.007 0.000 1.099 48 A CA -0.138 51.896 52.037 -0.005 0.000 0.794 48 A CB 0.533 19.534 19.000 0.001 0.000 1.056 48 A HN 0.813 nan 8.150 nan 0.000 0.499 49 R N -0.653 119.844 120.500 -0.005 0.000 3.236 49 R HA 0.403 4.743 4.340 -0.000 0.000 0.234 49 R C -0.480 175.821 176.300 0.000 0.000 1.541 49 R CA -0.904 55.193 56.100 -0.004 0.000 1.038 49 R CB 0.622 30.918 30.300 -0.008 0.000 1.587 49 R HN 0.759 nan 8.270 nan 0.000 0.515 50 R N 2.377 122.878 120.500 0.002 0.000 2.221 50 R HA 0.353 4.693 4.340 -0.000 0.000 0.327 50 R C -2.199 174.107 176.300 0.011 0.000 1.033 50 R CA -1.403 54.700 56.100 0.006 0.000 0.887 50 R CB 0.331 30.635 30.300 0.006 0.000 1.057 50 R HN 0.312 nan 8.270 nan 0.000 0.455 51 P HA 0.150 nan 4.420 nan 0.000 0.293 51 P C -0.610 176.710 177.300 0.033 0.000 1.300 51 P CA -0.465 62.647 63.100 0.021 0.000 0.792 51 P CB 1.196 32.902 31.700 0.010 0.000 0.925 52 S N 1.471 117.203 115.700 0.054 0.000 2.563 52 S HA -0.038 4.431 4.470 -0.000 0.000 0.284 52 S C 0.723 175.374 174.600 0.085 0.000 1.331 52 S CA -0.076 58.167 58.200 0.072 0.000 1.047 52 S CB 0.305 63.565 63.200 0.100 0.000 0.859 52 S HN 0.331 nan 8.310 nan 0.000 0.514 53 D N 1.016 121.463 120.400 0.079 0.000 2.191 53 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 53 D C 1.296 177.661 176.300 0.108 0.000 1.003 53 D CA 2.021 56.066 54.000 0.074 0.000 0.867 53 D CB -0.531 40.311 40.800 0.069 0.000 0.926 53 D HN 0.792 nan 8.370 nan 0.000 0.450 54 Y N 1.259 121.568 120.300 0.016 0.000 2.181 54 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 54 Y C 2.275 178.207 175.900 0.054 0.000 1.146 54 Y CA 1.455 59.575 58.100 0.033 0.000 1.164 54 Y CB -0.638 37.834 38.460 0.020 0.000 0.982 54 Y HN -0.025 nan 8.280 nan 0.000 0.515 55 A N -0.349 122.517 122.820 0.077 0.000 1.896 55 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 55 A C 2.383 179.904 177.584 -0.105 0.000 1.206 55 A CA 2.872 54.899 52.037 -0.016 0.000 0.647 55 A CB -1.502 17.516 19.000 0.029 0.000 0.828 55 A HN 0.349 nan 8.150 nan 0.000 0.455 56 V N -0.025 119.848 119.914 -0.068 0.000 2.244 56 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 56 V C 2.548 178.566 176.094 -0.126 0.000 1.042 56 V CA 2.193 64.445 62.300 -0.079 0.000 1.006 56 V CB -0.907 30.894 31.823 -0.037 0.000 0.641 56 V HN 0.554 nan 8.190 nan 0.000 0.446 57 R N -0.016 120.417 120.500 -0.111 0.000 2.185 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.247 57 R C 2.143 178.339 176.300 -0.172 0.000 1.159 57 R CA 1.363 57.409 56.100 -0.090 0.000 0.988 57 R CB -0.471 29.826 30.300 -0.006 0.000 0.871 57 R HN 0.424 nan 8.270 nan 0.000 0.458 58 L N 0.384 121.401 121.223 -0.342 0.000 2.307 58 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 58 L C 1.860 178.476 176.870 -0.424 0.000 1.099 58 L CA 1.298 55.846 54.840 -0.486 0.000 0.816 58 L CB -0.239 41.480 42.059 -0.567 0.000 0.952 58 L HN 0.075 nan 8.230 nan 0.000 0.455 59 R N 0.283 120.614 120.500 -0.283 0.000 2.080 59 R HA -0.104 4.236 4.340 -0.000 0.000 0.222 59 R C 1.912 178.083 176.300 -0.216 0.000 1.107 59 R CA 0.955 56.923 56.100 -0.220 0.000 0.980 59 R CB -0.158 30.055 30.300 -0.145 0.000 0.879 59 R HN 0.310 nan 8.270 nan 0.000 0.439 60 E N 1.172 121.258 120.200 -0.189 0.000 2.204 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 60 E C 1.790 178.268 176.600 -0.202 0.000 0.989 60 E CA 1.020 57.328 56.400 -0.153 0.000 0.824 60 E CB 0.078 29.719 29.700 -0.099 0.000 0.756 60 E HN -0.001 nan 8.360 nan 0.000 0.477 61 K N -0.095 120.117 120.400 -0.313 0.000 2.305 61 K HA -0.067 4.252 4.320 -0.000 0.000 0.199 61 K C 1.458 177.749 176.600 -0.517 0.000 1.047 61 K CA 0.645 56.678 56.287 -0.423 0.000 0.976 61 K CB 0.257 32.340 32.500 -0.695 0.000 0.765 61 K HN 0.127 nan 8.250 nan 0.000 0.474 62 Q N 1.002 120.542 119.800 -0.434 0.000 2.089 62 Q HA -0.068 4.272 4.340 -0.000 0.000 0.195 62 Q C 1.934 177.740 176.000 -0.323 0.000 0.963 62 Q CA 0.876 56.448 55.803 -0.385 0.000 0.834 62 Q CB -0.158 28.398 28.738 -0.303 0.000 0.906 62 Q HN 0.293 nan 8.270 nan 0.000 0.452 63 K N 0.881 121.127 120.400 -0.257 0.000 1.981 63 K HA -0.256 4.064 4.320 -0.000 0.000 0.228 63 K C 2.130 178.614 176.600 -0.194 0.000 1.050 63 K CA 1.885 58.054 56.287 -0.197 0.000 1.001 63 K CB -0.539 31.870 32.500 -0.152 0.000 0.738 63 K HN 0.085 nan 8.250 nan 0.000 0.447 64 L N 1.646 122.767 121.223 -0.170 0.000 1.997 64 L HA -0.307 4.033 4.340 -0.000 0.000 0.227 64 L C 2.484 179.268 176.870 -0.144 0.000 1.087 64 L CA 2.581 57.361 54.840 -0.099 0.000 0.797 64 L CB -1.142 40.885 42.059 -0.054 0.000 0.902 64 L HN 0.432 nan 8.230 nan 0.000 0.441 65 R N -0.532 119.678 120.500 -0.483 0.000 2.171 65 R HA -0.240 4.100 4.340 -0.000 0.000 0.232 65 R C 2.393 178.560 176.300 -0.221 0.000 1.116 65 R CA 2.572 58.319 56.100 -0.590 0.000 0.901 65 R CB -0.432 29.372 30.300 -0.826 0.000 0.850 65 R HN 0.431 nan 8.270 nan 0.000 0.431 66 R N 0.178 120.527 120.500 -0.251 0.000 2.244 66 R HA -0.193 4.147 4.340 -0.000 0.000 0.252 66 R C 2.293 178.504 176.300 -0.147 0.000 1.177 66 R CA 1.698 57.678 56.100 -0.200 0.000 1.004 66 R CB -0.528 29.624 30.300 -0.247 0.000 0.873 66 R HN 0.453 nan 8.270 nan 0.000 0.469 67 I N -0.365 120.133 120.570 -0.120 0.000 2.090 67 I HA -0.289 3.881 4.170 -0.000 0.000 0.236 67 I C 1.270 177.275 176.117 -0.186 0.000 1.064 67 I CA 1.468 62.663 61.300 -0.174 0.000 1.324 67 I CB -0.354 37.511 38.000 -0.225 0.000 1.044 67 I HN 0.125 nan 8.210 nan 0.000 0.399 68 Y N 1.700 121.941 120.300 -0.098 0.000 2.621 68 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 68 Y C 1.755 177.624 175.900 -0.052 0.000 1.219 68 Y CA 0.370 58.432 58.100 -0.063 0.000 1.286 68 Y CB -1.368 37.086 38.460 -0.010 0.000 1.053 68 Y HN 0.341 nan 8.280 nan 0.000 0.498 69 G N 1.258 110.074 108.800 0.025 0.000 2.473 69 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.307 69 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.307 69 G C 0.265 175.209 174.900 0.075 0.000 0.937 69 G CA 0.467 45.582 45.100 0.026 0.000 0.947 69 G HN 0.525 nan 8.290 nan 0.000 0.513 70 I N 0.083 120.706 120.570 0.088 0.000 2.664 70 I HA 0.464 4.634 4.170 -0.000 0.000 0.308 70 I C 1.279 177.447 176.117 0.085 0.000 0.984 70 I CA -0.407 60.957 61.300 0.108 0.000 1.213 70 I CB 1.344 39.434 38.000 0.149 0.000 1.379 70 I HN 0.329 nan 8.210 nan 0.000 0.501 71 S N 3.150 118.914 115.700 0.106 0.000 2.585 71 S HA 0.016 4.486 4.470 -0.000 0.000 0.273 71 S C 0.818 175.498 174.600 0.133 0.000 1.339 71 S CA -0.093 58.169 58.200 0.104 0.000 1.028 71 S CB 1.441 64.703 63.200 0.102 0.000 0.906 71 S HN 0.747 nan 8.310 nan 0.000 0.528 72 E N 2.326 122.598 120.200 0.120 0.000 2.072 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 72 E C 2.009 178.758 176.600 0.247 0.000 0.982 72 E CA 1.277 57.784 56.400 0.177 0.000 0.803 72 E CB -0.372 29.404 29.700 0.127 0.000 0.755 72 E HN 0.735 nan 8.360 nan 0.000 0.453 73 R N 0.593 121.193 120.500 0.168 0.000 2.094 73 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 73 R C 2.412 178.796 176.300 0.140 0.000 1.137 73 R CA 2.429 58.610 56.100 0.135 0.000 0.943 73 R CB -0.514 29.843 30.300 0.095 0.000 0.850 73 R HN 0.389 nan 8.270 nan 0.000 0.433 74 Q N -1.124 118.767 119.800 0.152 0.000 2.030 74 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 74 Q C 2.021 178.148 176.000 0.213 0.000 0.986 74 Q CA 1.749 57.640 55.803 0.146 0.000 0.843 74 Q CB -0.378 28.445 28.738 0.141 0.000 0.904 74 Q HN 0.356 nan 8.270 nan 0.000 0.420 75 F N 1.422 121.456 119.950 0.139 0.000 2.225 75 F HA -0.285 4.242 4.527 -0.000 0.000 0.302 75 F C 2.351 178.324 175.800 0.288 0.000 1.068 75 F CA 1.688 59.835 58.000 0.246 0.000 1.327 75 F CB 0.033 39.159 39.000 0.209 0.000 1.043 75 F HN -0.083 nan 8.300 nan 0.000 0.506 76 R N 0.350 120.950 120.500 0.167 0.000 2.048 76 R HA -0.008 4.331 4.340 -0.000 0.000 0.221 76 R C 2.211 178.449 176.300 -0.104 0.000 1.174 76 R CA 1.389 57.475 56.100 -0.023 0.000 0.971 76 R CB -1.051 29.245 30.300 -0.006 0.000 0.863 76 R HN 0.075 nan 8.270 nan 0.000 0.439 77 N N 0.580 119.251 118.700 -0.049 0.000 2.111 77 N HA -0.231 4.509 4.740 -0.000 0.000 0.197 77 N C 1.695 177.121 175.510 -0.140 0.000 1.011 77 N CA 1.992 54.994 53.050 -0.080 0.000 0.880 77 N CB -0.209 38.261 38.487 -0.029 0.000 1.031 77 N HN 0.218 nan 8.380 nan 0.000 0.444 78 L N -0.630 120.528 121.223 -0.109 0.000 1.988 78 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 78 L C 2.282 178.876 176.870 -0.460 0.000 1.071 78 L CA 0.970 55.725 54.840 -0.142 0.000 0.744 78 L CB -0.672 41.432 42.059 0.074 0.000 0.893 78 L HN 0.064 nan 8.230 nan 0.000 0.433 79 F N 1.026 120.432 119.950 -0.906 0.000 2.184 79 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 79 F C 2.387 177.692 175.800 -0.826 0.000 1.076 79 F CA 1.607 58.696 58.000 -1.519 0.000 1.295 79 F CB -0.161 38.088 39.000 -1.252 0.000 1.026 79 F HN 0.103 nan 8.300 nan 0.000 0.494 80 E N -0.019 119.700 120.200 -0.801 0.000 2.385 80 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 80 E C 2.037 178.314 176.600 -0.539 0.000 1.013 80 E CA 0.525 56.478 56.400 -0.746 0.000 0.866 80 E CB -0.204 29.243 29.700 -0.422 0.000 0.832 80 E HN 0.659 nan 8.360 nan 0.000 0.500 81 E N 1.062 120.997 120.200 -0.442 0.000 2.072 81 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 81 E C 1.974 178.386 176.600 -0.313 0.000 0.985 81 E CA 0.865 57.085 56.400 -0.300 0.000 0.801 81 E CB 0.094 29.666 29.700 -0.213 0.000 0.750 81 E HN 0.140 nan 8.360 nan 0.000 0.452 82 A N 0.798 123.369 122.820 -0.414 0.000 1.859 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 82 A C 2.396 179.787 177.584 -0.322 0.000 1.198 82 A CA 2.141 53.978 52.037 -0.332 0.000 0.629 82 A CB -0.892 17.882 19.000 -0.377 0.000 0.830 82 A HN 0.309 nan 8.150 nan 0.000 0.446 83 S N -0.137 115.272 115.700 -0.485 0.000 2.402 83 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 83 S C 1.968 176.425 174.600 -0.239 0.000 1.030 83 S CA 1.589 59.572 58.200 -0.362 0.000 1.003 83 S CB -0.191 62.724 63.200 -0.475 0.000 0.813 83 S HN 0.519 nan 8.310 nan 0.000 0.477 84 K N 1.577 121.830 120.400 -0.245 0.000 1.995 84 K HA 0.166 4.485 4.320 -0.000 0.000 0.207 84 K C 0.936 177.457 176.600 -0.131 0.000 1.041 84 K CA 0.672 56.858 56.287 -0.169 0.000 0.942 84 K CB -0.590 31.810 32.500 -0.167 0.000 0.731 84 K HN 0.218 nan 8.250 nan 0.000 0.439 85 K N 1.870 122.190 120.400 -0.134 0.000 2.457 85 K HA -0.053 4.267 4.320 -0.000 0.000 0.269 85 K C 0.674 177.225 176.600 -0.081 0.000 0.969 85 K CA 0.420 56.649 56.287 -0.096 0.000 0.921 85 K CB 0.268 32.712 32.500 -0.093 0.000 0.940 85 K HN -0.064 nan 8.250 nan 0.000 0.517 86 K N -0.007 120.359 120.400 -0.056 0.000 2.106 86 K HA 0.456 4.776 4.320 -0.000 0.000 0.246 86 K C 0.264 176.845 176.600 -0.031 0.000 0.987 86 K CA 0.174 56.435 56.287 -0.042 0.000 0.904 86 K CB 1.151 33.632 32.500 -0.032 0.000 1.071 86 K HN 0.864 nan 8.250 nan 0.000 0.453 87 G N -0.557 108.230 108.800 -0.023 0.000 2.631 87 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.504 87 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.504 87 G C -0.918 173.977 174.900 -0.008 0.000 1.306 87 G CA -0.600 44.493 45.100 -0.012 0.000 0.897 87 G HN 0.313 nan 8.290 nan 0.000 0.520 88 V N 1.646 121.562 119.914 0.003 0.000 2.450 88 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 88 V C 2.096 178.202 176.094 0.020 0.000 0.996 88 V CA 1.449 63.758 62.300 0.015 0.000 1.138 88 V CB -0.092 31.745 31.823 0.023 0.000 1.051 88 V HN 0.956 nan 8.190 nan 0.000 0.470 89 T N 4.712 119.270 114.554 0.008 0.000 2.778 89 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 89 T C 1.968 176.711 174.700 0.072 0.000 1.050 89 T CA 1.772 63.868 62.100 -0.006 0.000 1.137 89 T CB -0.189 68.649 68.868 -0.050 0.000 0.860 89 T HN 0.886 nan 8.240 nan 0.000 0.468 90 G N 1.138 110.000 108.800 0.102 0.000 2.552 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 90 G C 1.839 176.835 174.900 0.159 0.000 1.240 90 G CA 1.162 46.359 45.100 0.161 0.000 0.796 90 G HN 0.501 nan 8.290 nan 0.000 0.568 91 S N 0.290 116.045 115.700 0.092 0.000 2.398 91 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 91 S C 2.579 177.223 174.600 0.072 0.000 1.038 91 S CA 2.150 60.386 58.200 0.061 0.000 1.080 91 S CB -0.896 62.319 63.200 0.025 0.000 1.039 91 S HN 0.303 nan 8.310 nan 0.000 0.419 92 V N 2.403 122.352 119.914 0.057 0.000 2.280 92 V HA -0.342 3.778 4.120 -0.000 0.000 0.258 92 V C 1.761 177.934 176.094 0.132 0.000 1.081 92 V CA 2.501 64.835 62.300 0.057 0.000 1.070 92 V CB -1.390 30.449 31.823 0.027 0.000 0.666 92 V HN 0.533 nan 8.190 nan 0.000 0.450 93 F N 0.550 120.481 119.950 -0.031 0.000 2.024 93 F HA -0.330 4.197 4.527 -0.000 0.000 0.296 93 F C 2.424 178.200 175.800 -0.040 0.000 1.137 93 F CA 2.357 60.338 58.000 -0.032 0.000 1.200 93 F CB -0.174 38.851 39.000 0.041 0.000 0.954 93 F HN 0.083 nan 8.300 nan 0.000 0.497 94 L N 0.534 121.742 121.223 -0.025 0.000 2.010 94 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 94 L C 2.837 179.653 176.870 -0.090 0.000 1.077 94 L CA 1.664 56.393 54.840 -0.185 0.000 0.773 94 L CB -1.955 40.049 42.059 -0.092 0.000 0.892 94 L HN 0.466 nan 8.230 nan 0.000 0.436 95 G N 0.182 108.963 108.800 -0.032 0.000 2.547 95 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 95 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 95 G C 1.442 176.360 174.900 0.031 0.000 1.140 95 G CA 0.999 46.085 45.100 -0.024 0.000 0.760 95 G HN 0.146 nan 8.290 nan 0.000 0.583 96 L N 0.291 121.544 121.223 0.050 0.000 2.056 96 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 96 L C 2.951 179.828 176.870 0.012 0.000 1.078 96 L CA 0.729 55.602 54.840 0.055 0.000 0.749 96 L CB -1.299 40.822 42.059 0.103 0.000 0.901 96 L HN 0.191 nan 8.230 nan 0.000 0.433 97 L N -0.701 120.466 121.223 -0.094 0.000 2.051 97 L HA -0.295 4.045 4.340 -0.000 0.000 0.214 97 L C 2.537 179.327 176.870 -0.133 0.000 1.076 97 L CA 1.376 56.028 54.840 -0.314 0.000 0.758 97 L CB -0.263 41.386 42.059 -0.683 0.000 0.890 97 L HN 0.295 nan 8.230 nan 0.000 0.433 98 E N -0.766 119.473 120.200 0.065 0.000 2.076 98 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 98 E C 2.125 178.932 176.600 0.344 0.000 0.979 98 E CA 0.760 57.335 56.400 0.291 0.000 0.807 98 E CB 0.095 29.965 29.700 0.283 0.000 0.761 98 E HN 0.178 nan 8.360 nan 0.000 0.454 99 S N 0.518 116.377 115.700 0.265 0.000 2.512 99 S HA -0.128 4.342 4.470 -0.000 0.000 0.253 99 S C 0.574 175.241 174.600 0.113 0.000 0.984 99 S CA 0.488 58.783 58.200 0.160 0.000 0.962 99 S CB -0.326 62.886 63.200 0.020 0.000 0.747 99 S HN 0.156 nan 8.310 nan 0.000 0.525 100 R N 1.198 121.794 120.500 0.161 0.000 2.421 100 R HA 0.071 4.411 4.340 -0.000 0.000 0.305 100 R C 1.453 177.888 176.300 0.224 0.000 1.039 100 R CA -0.293 55.902 56.100 0.159 0.000 1.003 100 R CB 0.377 30.770 30.300 0.156 0.000 0.959 100 R HN 0.210 nan 8.270 nan 0.000 0.427 101 L N 4.658 126.021 121.223 0.232 0.000 2.012 101 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 101 L C 1.797 178.796 176.870 0.216 0.000 1.073 101 L CA 2.238 57.223 54.840 0.240 0.000 0.748 101 L CB -0.483 41.733 42.059 0.260 0.000 0.891 101 L HN 0.737 nan 8.230 nan 0.000 0.431 102 D N -1.070 119.449 120.400 0.198 0.000 2.354 102 D HA -0.258 4.382 4.640 -0.000 0.000 0.216 102 D C 1.673 178.094 176.300 0.202 0.000 0.970 102 D CA 1.509 55.616 54.000 0.179 0.000 0.905 102 D CB -0.613 40.275 40.800 0.147 0.000 0.903 102 D HN 0.647 nan 8.370 nan 0.000 0.508 103 N N -0.048 118.799 118.700 0.246 0.000 2.368 103 N HA -0.107 4.633 4.740 -0.000 0.000 0.178 103 N C 1.749 177.444 175.510 0.310 0.000 1.021 103 N CA 0.896 54.124 53.050 0.297 0.000 0.875 103 N CB -0.111 38.611 38.487 0.392 0.000 1.020 103 N HN 0.018 nan 8.380 nan 0.000 0.433 104 V N 0.115 120.207 119.914 0.297 0.000 2.594 104 V HA -0.072 4.048 4.120 -0.000 0.000 0.253 104 V C 1.556 177.685 176.094 0.059 0.000 1.069 104 V CA 1.260 63.708 62.300 0.247 0.000 1.082 104 V CB -0.248 31.803 31.823 0.380 0.000 0.680 104 V HN 0.223 nan 8.190 nan 0.000 0.469 105 V N -0.556 119.410 119.914 0.086 0.000 3.217 105 V HA -0.124 3.996 4.120 -0.000 0.000 0.264 105 V C 1.836 177.919 176.094 -0.019 0.000 1.135 105 V CA 1.910 64.195 62.300 -0.025 0.000 1.142 105 V CB -0.732 31.214 31.823 0.206 0.000 0.754 105 V HN 0.827 nan 8.190 nan 0.000 0.484 106 Y N 0.294 120.569 120.300 -0.041 0.000 2.422 106 Y HA 0.178 4.728 4.550 -0.000 0.000 0.291 106 Y C 2.482 178.335 175.900 -0.079 0.000 1.144 106 Y CA 0.643 58.723 58.100 -0.033 0.000 1.208 106 Y CB -0.016 38.447 38.460 0.004 0.000 1.195 106 Y HN -0.106 nan 8.280 nan 0.000 0.535 107 R N 0.411 120.889 120.500 -0.037 0.000 2.249 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 107 R C 1.526 177.638 176.300 -0.314 0.000 1.121 107 R CA 0.905 56.914 56.100 -0.152 0.000 0.997 107 R CB -0.520 29.825 30.300 0.074 0.000 0.867 107 R HN 0.398 nan 8.270 nan 0.000 0.465 108 L N -2.049 118.959 121.223 -0.360 0.000 2.316 108 L HA 0.224 4.564 4.340 -0.000 0.000 0.207 108 L C 1.439 178.056 176.870 -0.422 0.000 1.070 108 L CA 1.536 56.111 54.840 -0.442 0.000 0.820 108 L CB 0.213 41.919 42.059 -0.589 0.000 0.992 108 L HN 0.371 nan 8.230 nan 0.000 0.466 109 G N -2.917 105.633 108.800 -0.417 0.000 2.370 109 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.174 109 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.174 109 G C 0.744 175.656 174.900 0.020 0.000 1.002 109 G CA -0.015 44.953 45.100 -0.219 0.000 0.730 109 G HN 0.020 nan 8.290 nan 0.000 0.497 110 F N 1.518 121.453 119.950 -0.024 0.000 2.134 110 F HA 0.486 5.013 4.527 -0.000 0.000 0.299 110 F C 1.862 177.671 175.800 0.015 0.000 1.097 110 F CA 0.840 58.841 58.000 0.002 0.000 1.264 110 F CB -0.686 38.329 39.000 0.025 0.000 1.001 110 F HN 0.430 nan 8.300 nan 0.000 0.479 111 A N -0.498 122.463 122.820 0.236 0.000 2.380 111 A HA 0.579 4.899 4.320 -0.000 0.000 0.315 111 A C 0.738 178.429 177.584 0.177 0.000 1.101 111 A CA -0.023 52.120 52.037 0.177 0.000 0.771 111 A CB 1.289 20.397 19.000 0.180 0.000 1.287 111 A HN 0.081 nan 8.150 nan 0.000 0.436 112 V N -0.512 119.487 119.914 0.142 0.000 3.444 112 V HA 0.304 4.424 4.120 -0.000 0.000 0.271 112 V C 0.508 176.755 176.094 0.255 0.000 1.188 112 V CA 1.405 63.795 62.300 0.151 0.000 1.168 112 V CB -1.836 30.041 31.823 0.091 0.000 0.810 112 V HN 1.608 nan 8.190 nan 0.000 0.500 113 S N -1.664 114.202 115.700 0.276 0.000 2.615 113 S HA 0.471 4.941 4.470 -0.000 0.000 0.268 113 S C 0.312 174.855 174.600 -0.096 0.000 1.146 113 S CA -0.601 57.640 58.200 0.069 0.000 0.818 113 S CB 1.422 64.604 63.200 -0.030 0.000 1.111 113 S HN 0.151 nan 8.310 nan 0.000 0.465 114 R N 0.448 120.690 120.500 -0.429 0.000 2.091 114 R HA -0.048 4.291 4.340 -0.000 0.000 0.238 114 R C 2.223 178.476 176.300 -0.078 0.000 1.136 114 R CA 1.577 57.511 56.100 -0.277 0.000 0.959 114 R CB -0.345 29.760 30.300 -0.325 0.000 0.856 114 R HN 0.553 nan 8.270 nan 0.000 0.437 115 R N 0.753 121.213 120.500 -0.066 0.000 2.088 115 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 115 R C 2.293 178.595 176.300 0.004 0.000 1.136 115 R CA 1.578 57.667 56.100 -0.017 0.000 0.926 115 R CB -0.828 29.464 30.300 -0.013 0.000 0.837 115 R HN 0.412 nan 8.270 nan 0.000 0.429 116 Q N 0.435 120.245 119.800 0.017 0.000 2.061 116 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 116 Q C 2.087 178.125 176.000 0.062 0.000 0.984 116 Q CA 1.989 57.814 55.803 0.036 0.000 0.846 116 Q CB -0.145 28.626 28.738 0.055 0.000 0.902 116 Q HN 0.382 nan 8.270 nan 0.000 0.421 117 A N 1.018 123.899 122.820 0.101 0.000 1.892 117 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 117 A C 2.099 179.749 177.584 0.110 0.000 1.188 117 A CA 1.844 53.969 52.037 0.148 0.000 0.631 117 A CB -0.762 18.358 19.000 0.199 0.000 0.822 117 A HN 0.446 nan 8.150 nan 0.000 0.447 118 R N -0.948 119.595 120.500 0.072 0.000 2.117 118 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 118 R C 2.184 178.491 176.300 0.012 0.000 1.143 118 R CA 1.807 57.939 56.100 0.054 0.000 0.968 118 R CB -0.172 30.151 30.300 0.038 0.000 0.863 118 R HN 0.675 nan 8.270 nan 0.000 0.444 119 Q N -0.126 119.658 119.800 -0.026 0.000 2.280 119 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 119 Q C 1.234 177.163 176.000 -0.119 0.000 0.903 119 Q CA 0.007 55.719 55.803 -0.152 0.000 0.948 119 Q CB 0.475 29.104 28.738 -0.181 0.000 1.058 119 Q HN 0.417 nan 8.270 nan 0.000 0.493 120 L N -1.191 120.064 121.223 0.053 0.000 2.316 120 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 120 L C 2.032 178.998 176.870 0.161 0.000 1.070 120 L CA 0.356 55.328 54.840 0.219 0.000 0.820 120 L CB -0.065 42.116 42.059 0.204 0.000 0.992 120 L HN 0.087 nan 8.230 nan 0.000 0.466 121 V N -0.208 119.764 119.914 0.098 0.000 2.223 121 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 121 V C 2.634 178.746 176.094 0.029 0.000 1.045 121 V CA 1.432 63.777 62.300 0.076 0.000 1.000 121 V CB -0.670 31.206 31.823 0.087 0.000 0.635 121 V HN 0.390 nan 8.190 nan 0.000 0.445 122 R N 0.095 120.595 120.500 -0.001 0.000 2.178 122 R HA -0.181 4.159 4.340 -0.000 0.000 0.257 122 R C 0.845 177.243 176.300 0.163 0.000 1.163 122 R CA 1.534 57.647 56.100 0.023 0.000 0.981 122 R CB -0.793 29.454 30.300 -0.089 0.000 0.878 122 R HN 0.630 nan 8.270 nan 0.000 0.454 123 H N -0.842 118.143 119.070 -0.141 0.000 2.482 123 H HA 0.273 4.829 4.556 -0.000 0.000 0.231 123 H C 0.351 175.270 175.328 -0.681 0.000 1.612 123 H CA -0.550 55.271 56.048 -0.379 0.000 1.279 123 H CB -0.091 29.436 29.762 -0.393 0.000 1.562 123 H HN 0.244 nan 8.280 nan 0.000 0.553 124 G N 1.845 110.527 108.800 -0.196 0.000 2.196 124 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 124 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 124 G C 0.522 175.337 174.900 -0.141 0.000 0.790 124 G CA 0.655 45.670 45.100 -0.142 0.000 1.061 124 G HN 0.642 nan 8.290 nan 0.000 0.430 125 H N -0.821 118.270 119.070 0.035 0.000 2.874 125 H HA 0.212 4.768 4.556 -0.000 0.000 0.264 125 H C 1.030 176.333 175.328 -0.041 0.000 1.007 125 H CA 0.042 56.086 56.048 -0.006 0.000 1.207 125 H CB 0.805 30.569 29.762 0.005 0.000 1.487 125 H HN 0.370 nan 8.280 nan 0.000 0.505 126 I N 2.747 123.371 120.570 0.090 0.000 2.389 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 126 I C 0.689 176.816 176.117 0.017 0.000 0.999 126 I CA -0.445 60.891 61.300 0.060 0.000 1.129 126 I CB 1.391 39.459 38.000 0.113 0.000 1.288 126 I HN -0.037 nan 8.210 nan 0.000 0.444 127 T N 3.435 117.992 114.554 0.005 0.000 2.945 127 T HA 0.849 5.199 4.350 -0.000 0.000 0.286 127 T C -0.368 174.318 174.700 -0.024 0.000 1.025 127 T CA -0.687 61.404 62.100 -0.016 0.000 1.039 127 T CB 2.273 71.134 68.868 -0.012 0.000 1.068 127 T HN 0.255 nan 8.240 nan 0.000 0.497 128 V N 2.327 122.206 119.914 -0.059 0.000 2.623 128 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 128 V C 0.390 176.455 176.094 -0.048 0.000 1.054 128 V CA -1.232 61.021 62.300 -0.078 0.000 0.882 128 V CB 1.301 32.991 31.823 -0.221 0.000 1.002 128 V HN 1.064 nan 8.190 nan 0.000 0.424 129 N N 2.675 121.368 118.700 -0.012 0.000 2.717 129 N HA -0.275 4.465 4.740 -0.000 0.000 0.248 129 N C 0.842 176.353 175.510 0.003 0.000 1.099 129 N CA 2.150 55.204 53.050 0.006 0.000 0.843 129 N CB -0.555 37.937 38.487 0.009 0.000 1.155 129 N HN 1.536 nan 8.380 nan 0.000 0.580 130 G N -0.381 108.416 108.800 -0.005 0.000 1.674 130 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.192 130 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.192 130 G C -0.617 174.275 174.900 -0.013 0.000 1.551 130 G CA -0.092 45.006 45.100 -0.004 0.000 1.320 130 G HN 0.321 nan 8.290 nan 0.000 0.432 131 R N 1.947 122.439 120.500 -0.013 0.000 2.598 131 R HA 0.331 4.671 4.340 -0.000 0.000 0.266 131 R C 1.304 177.586 176.300 -0.030 0.000 0.977 131 R CA 0.985 57.076 56.100 -0.016 0.000 1.097 131 R CB 0.060 30.355 30.300 -0.009 0.000 0.911 131 R HN 0.860 nan 8.270 nan 0.000 0.419 132 R N 0.177 120.664 120.500 -0.022 0.000 2.637 132 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 132 R C -0.883 175.396 176.300 -0.035 0.000 1.089 132 R CA -0.702 55.382 56.100 -0.027 0.000 1.177 132 R CB 0.823 31.113 30.300 -0.017 0.000 1.091 132 R HN 0.279 nan 8.270 nan 0.000 0.540 133 V N 1.484 121.376 119.914 -0.036 0.000 2.817 133 V HA 0.135 4.255 4.120 -0.000 0.000 0.303 133 V C -1.146 174.952 176.094 0.006 0.000 1.151 133 V CA -0.644 61.639 62.300 -0.028 0.000 0.929 133 V CB 2.041 33.793 31.823 -0.120 0.000 1.030 133 V HN 1.102 nan 8.190 nan 0.000 0.427 134 D N 2.188 122.608 120.400 0.033 0.000 2.520 134 D HA 0.145 4.785 4.640 -0.000 0.000 0.223 134 D C 0.040 176.381 176.300 0.068 0.000 1.186 134 D CA -0.210 53.817 54.000 0.045 0.000 0.821 134 D CB 0.338 41.160 40.800 0.036 0.000 1.072 134 D HN 0.244 nan 8.370 nan 0.000 0.518 135 L N 2.314 123.590 121.223 0.089 0.000 2.433 135 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 135 L C -1.276 175.671 176.870 0.128 0.000 1.120 135 L CA -1.808 53.096 54.840 0.106 0.000 0.879 135 L CB 0.388 42.523 42.059 0.127 0.000 1.232 135 L HN -0.204 nan 8.230 nan 0.000 0.454 136 P HA -0.233 nan 4.420 nan 0.000 0.214 136 P C 1.041 178.424 177.300 0.140 0.000 1.164 136 P CA 1.685 64.852 63.100 0.111 0.000 0.942 136 P CB 0.094 31.846 31.700 0.087 0.000 0.791 137 S N -2.415 113.357 115.700 0.119 0.000 2.954 137 S HA -0.068 4.402 4.470 -0.000 0.000 0.234 137 S C 0.257 174.918 174.600 0.101 0.000 0.978 137 S CA -0.523 57.741 58.200 0.108 0.000 1.045 137 S CB -1.902 61.342 63.200 0.073 0.000 0.807 137 S HN 0.157 nan 8.310 nan 0.000 0.508 138 Y N 2.847 123.170 120.300 0.038 0.000 2.802 138 Y HA 0.096 4.646 4.550 -0.000 0.000 0.333 138 Y C 0.669 176.569 175.900 0.000 0.000 1.244 138 Y CA -0.588 57.523 58.100 0.019 0.000 1.558 138 Y CB 0.268 38.742 38.460 0.023 0.000 1.233 138 Y HN 0.205 nan 8.280 nan 0.000 0.547 139 R N 5.434 125.554 120.500 -0.633 0.000 2.343 139 R HA 0.278 4.618 4.340 -0.000 0.000 0.326 139 R C -1.492 174.526 176.300 -0.469 0.000 1.055 139 R CA -0.153 55.694 56.100 -0.421 0.000 0.961 139 R CB -0.215 29.869 30.300 -0.360 0.000 0.978 139 R HN 0.600 nan 8.270 nan 0.000 0.443 140 V N 6.565 126.418 119.914 -0.102 0.000 2.455 140 V HA 0.277 4.397 4.120 -0.000 0.000 0.273 140 V C 0.859 176.716 176.094 -0.396 0.000 1.045 140 V CA -0.112 62.147 62.300 -0.068 0.000 0.976 140 V CB 0.929 32.596 31.823 -0.259 0.000 0.993 140 V HN 0.737 nan 8.190 nan 0.000 0.475 141 R N 4.563 124.951 120.500 -0.186 0.000 2.674 141 R HA 0.417 4.756 4.340 -0.000 0.000 0.266 141 R C -2.533 173.728 176.300 -0.065 0.000 1.016 141 R CA -2.075 53.940 56.100 -0.142 0.000 1.062 141 R CB 1.196 31.479 30.300 -0.028 0.000 1.142 141 R HN 0.393 nan 8.270 nan 0.000 0.517 142 P HA -0.102 nan 4.420 nan 0.000 0.261 142 P C -0.031 177.365 177.300 0.160 0.000 1.165 142 P CA 1.240 64.456 63.100 0.195 0.000 0.759 142 P CB 0.322 32.112 31.700 0.149 0.000 0.772 143 G N 1.888 110.814 108.800 0.211 0.000 2.295 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.287 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.287 143 G C -0.396 174.579 174.900 0.124 0.000 1.055 143 G CA -0.395 44.795 45.100 0.150 0.000 0.922 143 G HN 0.473 nan 8.290 nan 0.000 0.503 144 D N 0.127 120.616 120.400 0.148 0.000 2.175 144 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 144 D C 0.760 177.124 176.300 0.106 0.000 1.047 144 D CA -0.274 53.786 54.000 0.100 0.000 0.883 144 D CB 0.952 41.794 40.800 0.071 0.000 1.180 144 D HN 0.433 nan 8.370 nan 0.000 0.438 145 E N 1.405 121.647 120.200 0.070 0.000 2.462 145 E HA 0.125 4.475 4.350 -0.000 0.000 0.255 145 E C -0.005 176.641 176.600 0.075 0.000 1.311 145 E CA -0.426 56.017 56.400 0.072 0.000 1.629 145 E CB -0.082 29.650 29.700 0.054 0.000 1.510 145 E HN 0.302 nan 8.360 nan 0.000 0.438 146 I N 1.138 121.763 120.570 0.092 0.000 3.349 146 I HA -0.118 4.052 4.170 -0.000 0.000 0.324 146 I C 0.851 177.096 176.117 0.214 0.000 1.103 146 I CA 0.312 61.680 61.300 0.114 0.000 2.716 146 I CB -1.408 36.672 38.000 0.133 0.000 1.772 146 I HN 0.061 nan 8.210 nan 0.000 1.271 147 A N 3.879 126.783 122.820 0.140 0.000 2.249 147 A HA 0.713 5.033 4.320 -0.000 0.000 0.281 147 A C 0.199 177.793 177.584 0.017 0.000 1.127 147 A CA -0.530 51.585 52.037 0.129 0.000 0.833 147 A CB 0.535 19.567 19.000 0.054 0.000 1.140 147 A HN 0.243 nan 8.150 nan 0.000 0.502 148 V N 0.496 120.299 119.914 -0.186 0.000 2.539 148 V HA 0.508 4.628 4.120 -0.000 0.000 0.292 148 V C 1.052 177.062 176.094 -0.140 0.000 1.045 148 V CA -0.148 61.967 62.300 -0.309 0.000 0.945 148 V CB 1.054 32.499 31.823 -0.630 0.000 0.993 148 V HN 1.266 nan 8.190 nan 0.000 0.464 149 A N 4.099 126.876 122.820 -0.071 0.000 2.639 149 A HA 0.034 4.354 4.320 -0.000 0.000 0.229 149 A C 1.374 178.939 177.584 -0.033 0.000 1.062 149 A CA 0.577 52.601 52.037 -0.021 0.000 0.761 149 A CB 0.120 19.146 19.000 0.043 0.000 0.988 149 A HN 0.965 nan 8.150 nan 0.000 0.510 150 E N 2.059 122.249 120.200 -0.016 0.000 2.051 150 E HA -0.165 4.185 4.350 -0.000 0.000 0.189 150 E C 1.679 178.272 176.600 -0.012 0.000 0.979 150 E CA 1.317 57.707 56.400 -0.017 0.000 0.803 150 E CB -0.475 29.218 29.700 -0.011 0.000 0.761 150 E HN 0.812 nan 8.360 nan 0.000 0.451 151 K N 1.432 121.832 120.400 0.001 0.000 2.103 151 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 151 K C 2.058 178.662 176.600 0.007 0.000 1.052 151 K CA 1.152 57.442 56.287 0.005 0.000 0.945 151 K CB 0.001 32.509 32.500 0.014 0.000 0.722 151 K HN -0.007 nan 8.250 nan 0.000 0.443 152 S N 1.135 116.847 115.700 0.020 0.000 2.474 152 S HA -0.007 4.462 4.470 -0.000 0.000 0.235 152 S C 1.515 176.081 174.600 -0.057 0.000 0.997 152 S CA 0.628 58.835 58.200 0.011 0.000 0.949 152 S CB -0.181 63.072 63.200 0.088 0.000 0.766 152 S HN 0.359 nan 8.310 nan 0.000 0.517 153 R N 1.803 122.270 120.500 -0.056 0.000 2.397 153 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 153 R C 0.052 176.317 176.300 -0.058 0.000 1.102 153 R CA 0.476 56.533 56.100 -0.072 0.000 1.040 153 R CB -0.199 30.067 30.300 -0.058 0.000 0.844 153 R HN 0.248 nan 8.270 nan 0.000 0.478 154 N N 0.802 119.474 118.700 -0.046 0.000 2.839 154 N HA 0.166 4.906 4.740 -0.000 0.000 0.314 154 N C -0.782 174.704 175.510 -0.041 0.000 1.449 154 N CA 0.216 53.244 53.050 -0.036 0.000 1.050 154 N CB 0.595 39.070 38.487 -0.021 0.000 1.364 154 N HN 0.094 nan 8.380 nan 0.000 0.512 155 L N -0.717 120.471 121.223 -0.060 0.000 2.257 155 L HA 0.458 4.798 4.340 -0.000 0.000 0.257 155 L C 0.876 177.715 176.870 -0.052 0.000 1.033 155 L CA -0.785 54.016 54.840 -0.064 0.000 0.835 155 L CB 1.375 43.367 42.059 -0.112 0.000 1.398 155 L HN -0.104 nan 8.230 nan 0.000 0.429 156 E N -0.026 120.148 120.200 -0.043 0.000 2.127 156 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 156 E C 1.551 178.131 176.600 -0.033 0.000 0.964 156 E CA 0.299 56.681 56.400 -0.030 0.000 0.832 156 E CB 0.108 29.797 29.700 -0.018 0.000 0.790 156 E HN 0.405 nan 8.360 nan 0.000 0.465 157 L N 1.076 122.273 121.223 -0.044 0.000 1.990 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 157 L C 1.882 178.723 176.870 -0.048 0.000 1.072 157 L CA 1.641 56.456 54.840 -0.042 0.000 0.755 157 L CB -0.508 41.514 42.059 -0.061 0.000 0.889 157 L HN 0.174 nan 8.230 nan 0.000 0.432 158 I N -0.666 119.852 120.570 -0.087 0.000 2.127 158 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 158 I C 2.663 178.748 176.117 -0.053 0.000 1.075 158 I CA 1.192 62.435 61.300 -0.095 0.000 1.334 158 I CB -1.216 36.698 38.000 -0.144 0.000 1.040 158 I HN 0.340 nan 8.210 nan 0.000 0.405 159 R N 0.973 121.445 120.500 -0.047 0.000 2.113 159 R HA -0.206 4.134 4.340 -0.000 0.000 0.231 159 R C 2.080 178.372 176.300 -0.012 0.000 1.129 159 R CA 1.471 57.554 56.100 -0.028 0.000 0.915 159 R CB -1.247 29.038 30.300 -0.025 0.000 0.837 159 R HN 0.549 nan 8.270 nan 0.000 0.430 160 Q N 0.627 120.421 119.800 -0.010 0.000 2.103 160 Q HA -0.219 4.121 4.340 -0.000 0.000 0.213 160 Q C 1.677 177.682 176.000 0.009 0.000 1.008 160 Q CA 2.058 57.861 55.803 -0.000 0.000 0.879 160 Q CB -0.490 28.249 28.738 0.002 0.000 0.946 160 Q HN 0.423 nan 8.270 nan 0.000 0.413 161 N N 0.248 118.958 118.700 0.017 0.000 2.459 161 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 161 N C 1.655 177.188 175.510 0.038 0.000 1.046 161 N CA 0.721 53.791 53.050 0.032 0.000 0.904 161 N CB -0.098 38.420 38.487 0.052 0.000 0.964 161 N HN 0.243 nan 8.380 nan 0.000 0.444 162 L N -0.128 121.117 121.223 0.036 0.000 2.202 162 L HA 0.046 4.385 4.340 -0.000 0.000 0.205 162 L C 2.222 179.101 176.870 0.016 0.000 1.083 162 L CA 0.546 55.412 54.840 0.043 0.000 0.790 162 L CB -0.303 41.782 42.059 0.043 0.000 0.942 162 L HN 0.025 nan 8.230 nan 0.000 0.452 163 E N 1.572 121.775 120.200 0.007 0.000 2.086 163 E HA -0.258 4.092 4.350 -0.000 0.000 0.205 163 E C 1.744 178.340 176.600 -0.007 0.000 1.027 163 E CA 1.811 58.210 56.400 -0.002 0.000 0.830 163 E CB -0.172 29.526 29.700 -0.003 0.000 0.751 163 E HN 0.366 nan 8.360 nan 0.000 0.456 164 A N -0.408 122.408 122.820 -0.006 0.000 2.223 164 A HA -0.011 4.309 4.320 -0.000 0.000 0.222 164 A C 1.246 178.814 177.584 -0.026 0.000 1.317 164 A CA 0.586 52.614 52.037 -0.015 0.000 0.985 164 A CB -0.365 18.629 19.000 -0.009 0.000 0.858 164 A HN 0.215 nan 8.150 nan 0.000 0.496 165 M N -1.031 118.555 119.600 -0.022 0.000 2.838 165 M HA 0.190 4.670 4.480 -0.000 0.000 0.251 165 M C 0.592 176.869 176.300 -0.039 0.000 1.393 165 M CA 0.669 55.947 55.300 -0.036 0.000 1.196 165 M CB -0.844 31.745 32.600 -0.019 0.000 1.276 165 M HN 0.189 nan 8.290 nan 0.000 0.541 166 K N 1.397 121.781 120.400 -0.027 0.000 2.361 166 K HA 0.259 4.578 4.320 -0.000 0.000 0.283 166 K C 0.767 177.347 176.600 -0.033 0.000 1.078 166 K CA 0.760 57.030 56.287 -0.028 0.000 1.041 166 K CB -0.005 32.484 32.500 -0.019 0.000 0.932 166 K HN 0.546 nan 8.250 nan 0.000 0.462 167 G N 3.513 112.289 108.800 -0.041 0.000 4.025 167 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.195 167 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.195 167 G C -0.119 174.749 174.900 -0.053 0.000 1.546 167 G CA -0.741 44.334 45.100 -0.042 0.000 1.007 167 G HN 0.518 nan 8.290 nan 0.000 0.388 168 R N 1.097 121.560 120.500 -0.063 0.000 2.738 168 R HA 0.561 4.901 4.340 -0.000 0.000 0.268 168 R C -0.323 175.924 176.300 -0.088 0.000 1.062 168 R CA 0.494 56.546 56.100 -0.079 0.000 1.158 168 R CB 0.375 30.620 30.300 -0.093 0.000 1.046 168 R HN 0.211 nan 8.270 nan 0.000 0.493 169 K N 0.934 121.274 120.400 -0.099 0.000 2.443 169 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 169 K C -0.830 175.683 176.600 -0.145 0.000 0.933 169 K CA -0.680 55.541 56.287 -0.110 0.000 0.792 169 K CB 2.428 34.877 32.500 -0.086 0.000 1.185 169 K HN 0.176 nan 8.250 nan 0.000 0.425 170 V N 1.471 121.268 119.914 -0.195 0.000 3.336 170 V HA 0.230 4.350 4.120 -0.000 0.000 0.304 170 V C 1.230 177.145 176.094 -0.298 0.000 1.073 170 V CA -0.268 61.863 62.300 -0.281 0.000 1.074 170 V CB 1.175 32.769 31.823 -0.381 0.000 1.161 170 V HN 0.958 nan 8.190 nan 0.000 0.460 171 G N 0.676 109.213 108.800 -0.440 0.000 2.750 171 G HA2 0.150 4.109 3.960 -0.000 0.000 0.250 171 G HA3 0.150 4.109 3.960 -0.000 0.000 0.250 171 G C -1.683 173.019 174.900 -0.330 0.000 1.230 171 G CA -0.332 44.561 45.100 -0.344 0.000 0.883 171 G HN 0.639 nan 8.290 nan 0.000 0.573 172 P HA -0.105 nan 4.420 nan 0.000 0.215 172 P C 1.197 178.505 177.300 0.014 0.000 1.153 172 P CA 1.714 64.845 63.100 0.050 0.000 0.853 172 P CB -0.012 31.791 31.700 0.173 0.000 0.788 173 W N -0.256 120.958 121.300 -0.144 0.000 3.466 173 W HA 0.450 5.110 4.660 -0.000 0.000 0.323 173 W C -0.831 175.501 176.519 -0.311 0.000 1.264 173 W CA -0.342 56.866 57.345 -0.227 0.000 1.750 173 W CB -0.768 28.512 29.460 -0.300 0.000 1.040 173 W HN -0.231 nan 8.180 nan 0.000 0.742 174 L N 2.555 123.355 121.223 -0.705 0.000 2.482 174 L HA 0.482 4.821 4.340 -0.000 0.000 0.263 174 L C -0.147 176.512 176.870 -0.352 0.000 0.957 174 L CA -1.157 53.313 54.840 -0.617 0.000 0.836 174 L CB 2.183 43.718 42.059 -0.873 0.000 1.324 174 L HN 0.024 nan 8.230 nan 0.000 0.406 175 S N 2.382 117.952 115.700 -0.217 0.000 2.536 175 S HA 0.847 5.317 4.470 -0.000 0.000 0.298 175 S C -1.117 173.415 174.600 -0.113 0.000 1.083 175 S CA -0.736 57.381 58.200 -0.139 0.000 0.995 175 S CB 2.437 65.592 63.200 -0.075 0.000 1.058 175 S HN 0.492 nan 8.310 nan 0.000 0.488 176 L N 2.469 123.636 121.223 -0.094 0.000 2.471 176 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 176 L C -0.984 175.874 176.870 -0.020 0.000 0.985 176 L CA -0.243 54.562 54.840 -0.058 0.000 0.868 176 L CB 1.498 43.501 42.059 -0.093 0.000 1.203 176 L HN 0.947 nan 8.230 nan 0.000 0.429 177 D N 4.369 124.775 120.400 0.011 0.000 2.558 177 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 177 D C 1.144 177.464 176.300 0.033 0.000 1.143 177 D CA 0.037 54.047 54.000 0.015 0.000 1.010 177 D CB 0.817 41.629 40.800 0.020 0.000 1.068 177 D HN 0.437 nan 8.370 nan 0.000 0.511 178 V N 3.649 123.578 119.914 0.026 0.000 2.214 178 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 178 V C 1.890 177.999 176.094 0.025 0.000 1.051 178 V CA 1.754 64.077 62.300 0.038 0.000 1.003 178 V CB -0.566 31.268 31.823 0.019 0.000 0.635 178 V HN 0.519 nan 8.190 nan 0.000 0.447 179 E N 0.498 120.704 120.200 0.011 0.000 2.516 179 E HA -0.079 4.271 4.350 -0.000 0.000 0.206 179 E C 1.505 178.107 176.600 0.004 0.000 1.107 179 E CA 0.723 57.125 56.400 0.004 0.000 0.903 179 E CB -0.391 29.309 29.700 -0.001 0.000 0.838 179 E HN 0.674 nan 8.360 nan 0.000 0.574 180 G N -0.481 108.325 108.800 0.011 0.000 3.443 180 G HA2 0.081 4.041 3.960 -0.000 0.000 0.252 180 G HA3 0.081 4.041 3.960 -0.000 0.000 0.252 180 G C 0.423 175.330 174.900 0.011 0.000 1.015 180 G CA -0.430 44.676 45.100 0.009 0.000 0.891 180 G HN 0.049 nan 8.290 nan 0.000 0.510 181 M N 0.258 119.869 119.600 0.017 0.000 2.249 181 M HA -0.155 4.324 4.480 -0.000 0.000 0.198 181 M C 0.051 176.376 176.300 0.042 0.000 0.394 181 M CA 1.330 56.632 55.300 0.002 0.000 0.427 181 M CB -2.364 30.198 32.600 -0.063 0.000 1.307 181 M HN 0.722 nan 8.290 nan 0.000 0.924 182 K N -1.872 118.602 120.400 0.124 0.000 2.578 182 K HA 0.870 5.190 4.320 -0.000 0.000 0.287 182 K C -0.036 176.664 176.600 0.168 0.000 1.010 182 K CA -0.504 55.886 56.287 0.171 0.000 0.889 182 K CB 1.740 34.293 32.500 0.089 0.000 1.514 182 K HN 0.060 nan 8.250 nan 0.000 0.424 183 G N 0.364 109.257 108.800 0.154 0.000 3.247 183 G HA2 0.626 4.585 3.960 -0.000 0.000 0.226 183 G HA3 0.626 4.585 3.960 -0.000 0.000 0.226 183 G C -1.405 173.530 174.900 0.057 0.000 1.220 183 G CA -0.869 44.267 45.100 0.061 0.000 0.875 183 G HN 0.413 nan 8.290 nan 0.000 0.606 184 K N 0.011 120.436 120.400 0.041 0.000 2.633 184 K HA 0.081 4.401 4.320 -0.000 0.000 0.320 184 K C -1.633 175.033 176.600 0.109 0.000 1.312 184 K CA -0.496 55.840 56.287 0.081 0.000 1.081 184 K CB 1.139 33.669 32.500 0.051 0.000 1.406 184 K HN 0.395 nan 8.250 nan 0.000 0.519 185 F N 5.451 125.417 119.950 0.027 0.000 2.504 185 F HA -0.000 4.526 4.527 -0.000 0.000 0.365 185 F C 0.875 176.736 175.800 0.102 0.000 1.140 185 F CA 0.138 58.180 58.000 0.070 0.000 1.077 185 F CB 0.288 39.364 39.000 0.126 0.000 1.106 185 F HN 0.549 nan 8.300 nan 0.000 0.578 186 L N 5.355 126.618 121.223 0.067 0.000 1.993 186 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 186 L C 1.084 178.090 176.870 0.227 0.000 1.074 186 L CA 1.201 56.119 54.840 0.129 0.000 0.746 186 L CB -0.233 41.846 42.059 0.034 0.000 0.896 186 L HN 0.617 nan 8.230 nan 0.000 0.435 187 R N -1.616 118.976 120.500 0.153 0.000 2.810 187 R HA 0.383 4.723 4.340 -0.000 0.000 0.266 187 R C -1.009 175.398 176.300 0.180 0.000 1.061 187 R CA -0.958 55.277 56.100 0.226 0.000 0.943 187 R CB 0.843 31.229 30.300 0.143 0.000 1.237 187 R HN -0.162 nan 8.270 nan 0.000 0.459 188 L N 3.310 124.633 121.223 0.167 0.000 2.456 188 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 188 L C -1.884 174.864 176.870 -0.203 0.000 1.124 188 L CA -1.695 53.175 54.840 0.051 0.000 0.880 188 L CB 0.937 43.036 42.059 0.065 0.000 1.192 188 L HN 0.597 nan 8.230 nan 0.000 0.463 189 P HA 0.040 nan 4.420 nan 0.000 0.269 189 P C -0.719 176.300 177.300 -0.469 0.000 1.252 189 P CA -0.234 62.312 63.100 -0.924 0.000 0.780 189 P CB 0.739 31.115 31.700 -2.207 0.000 0.829 190 D N 2.801 123.043 120.400 -0.263 0.000 2.339 190 D HA 0.040 4.680 4.640 -0.000 0.000 0.245 190 D C 1.608 177.824 176.300 -0.139 0.000 1.115 190 D CA -0.393 53.519 54.000 -0.146 0.000 0.917 190 D CB 0.823 41.581 40.800 -0.071 0.000 1.192 190 D HN 0.002 nan 8.370 nan 0.000 0.428 191 R N 1.839 122.288 120.500 -0.084 0.000 2.234 191 R HA -0.296 4.044 4.340 -0.000 0.000 0.262 191 R C 1.459 177.734 176.300 -0.043 0.000 1.150 191 R CA 2.359 58.428 56.100 -0.053 0.000 0.981 191 R CB -0.647 29.643 30.300 -0.017 0.000 0.899 191 R HN 0.616 nan 8.270 nan 0.000 0.458 192 E N 0.809 120.989 120.200 -0.034 0.000 2.013 192 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 192 E C 0.852 177.453 176.600 0.002 0.000 1.018 192 E CA 2.269 58.664 56.400 -0.009 0.000 0.834 192 E CB -0.459 29.242 29.700 0.001 0.000 0.770 192 E HN 0.519 nan 8.360 nan 0.000 0.459 193 D N 0.160 120.558 120.400 -0.004 0.000 2.400 193 D HA -0.079 4.561 4.640 -0.000 0.000 0.242 193 D C -0.126 176.218 176.300 0.073 0.000 1.077 193 D CA 0.368 54.412 54.000 0.074 0.000 0.943 193 D CB 0.119 41.024 40.800 0.175 0.000 0.882 193 D HN 0.082 nan 8.370 nan 0.000 0.529 194 L N -0.170 121.054 121.223 0.002 0.000 2.362 194 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 194 L C 0.719 177.615 176.870 0.044 0.000 1.002 194 L CA -0.519 54.337 54.840 0.026 0.000 0.818 194 L CB 1.768 43.806 42.059 -0.035 0.000 1.298 194 L HN -0.196 nan 8.230 nan 0.000 0.420 195 A N 2.162 125.021 122.820 0.064 0.000 2.140 195 A HA 0.292 4.612 4.320 -0.000 0.000 0.199 195 A C 0.375 177.993 177.584 0.055 0.000 1.416 195 A CA -0.075 51.995 52.037 0.055 0.000 1.018 195 A CB 0.090 19.124 19.000 0.058 0.000 1.117 195 A HN 0.490 nan 8.150 nan 0.000 0.480 196 L N 1.553 122.814 121.223 0.065 0.000 2.931 196 L HA -0.043 4.296 4.340 -0.000 0.000 0.321 196 L C -1.954 174.940 176.870 0.041 0.000 1.210 196 L CA 0.112 54.987 54.840 0.058 0.000 0.856 196 L CB -0.897 41.194 42.059 0.052 0.000 1.164 196 L HN 0.241 nan 8.230 nan 0.000 0.527 197 P HA 0.085 nan 4.420 nan 0.000 0.241 197 P C -0.789 176.513 177.300 0.003 0.000 1.760 197 P CA 0.108 63.218 63.100 0.016 0.000 1.081 197 P CB 0.064 31.769 31.700 0.009 0.000 1.975 198 V N 2.802 122.723 119.914 0.012 0.000 2.385 198 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 198 V C 0.593 176.698 176.094 0.017 0.000 1.012 198 V CA -0.791 61.513 62.300 0.007 0.000 0.832 198 V CB 1.180 33.017 31.823 0.023 0.000 1.028 198 V HN 0.304 nan 8.190 nan 0.000 0.436 199 N N 4.663 123.369 118.700 0.009 0.000 2.454 199 N HA -0.023 4.717 4.740 -0.000 0.000 0.285 199 N C 1.664 177.197 175.510 0.039 0.000 1.233 199 N CA 0.110 53.173 53.050 0.021 0.000 1.036 199 N CB 0.710 39.205 38.487 0.013 0.000 1.423 199 N HN 0.812 nan 8.380 nan 0.000 0.495 200 E N 2.301 122.536 120.200 0.058 0.000 2.136 200 E HA -0.268 4.082 4.350 -0.000 0.000 0.208 200 E C -0.105 176.565 176.600 0.116 0.000 1.035 200 E CA 1.440 57.900 56.400 0.100 0.000 0.838 200 E CB -0.266 29.498 29.700 0.106 0.000 0.748 200 E HN 0.488 nan 8.360 nan 0.000 0.459 201 Q N 0.392 120.246 119.800 0.090 0.000 2.292 201 Q HA 0.263 4.603 4.340 -0.000 0.000 0.235 201 Q C 1.293 177.335 176.000 0.070 0.000 0.910 201 Q CA 0.236 56.094 55.803 0.091 0.000 0.952 201 Q CB 0.099 28.882 28.738 0.074 0.000 1.089 201 Q HN 0.461 nan 8.270 nan 0.000 0.431 202 L N -2.488 118.770 121.223 0.058 0.000 2.953 202 L HA 0.077 4.417 4.340 -0.000 0.000 0.258 202 L C 1.657 178.538 176.870 0.018 0.000 1.100 202 L CA 0.146 55.004 54.840 0.030 0.000 0.971 202 L CB 0.420 42.479 42.059 0.001 0.000 1.474 202 L HN -0.001 nan 8.230 nan 0.000 0.540 203 V N 0.847 120.772 119.914 0.018 0.000 2.255 203 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 203 V C 2.469 178.549 176.094 -0.024 0.000 1.038 203 V CA 1.625 63.894 62.300 -0.052 0.000 1.008 203 V CB -0.177 31.662 31.823 0.028 0.000 0.645 203 V HN 0.223 nan 8.190 nan 0.000 0.449 204 I N 0.294 120.934 120.570 0.118 0.000 2.161 204 I HA -0.391 3.779 4.170 -0.000 0.000 0.246 204 I C 2.459 178.712 176.117 0.226 0.000 1.048 204 I CA 2.285 63.754 61.300 0.282 0.000 1.314 204 I CB -1.260 36.898 38.000 0.265 0.000 1.014 204 I HN 0.540 nan 8.210 nan 0.000 0.418 205 E N 0.496 120.778 120.200 0.136 0.000 2.006 205 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 205 E C 2.193 178.853 176.600 0.100 0.000 0.993 205 E CA 1.264 57.731 56.400 0.112 0.000 0.808 205 E CB -0.520 29.227 29.700 0.079 0.000 0.764 205 E HN 0.440 nan 8.360 nan 0.000 0.449 206 F N 0.990 120.875 119.950 -0.108 0.000 2.204 206 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 206 F C 0.852 176.596 175.800 -0.094 0.000 1.058 206 F CA 1.403 59.288 58.000 -0.192 0.000 1.313 206 F CB -0.112 38.605 39.000 -0.473 0.000 1.051 206 F HN 0.018 nan 8.300 nan 0.000 0.505 207 Y N 0.006 120.386 120.300 0.134 0.000 2.845 207 Y HA 0.239 4.789 4.550 -0.000 0.000 0.385 207 Y C 0.691 176.666 175.900 0.125 0.000 1.133 207 Y CA -0.438 57.737 58.100 0.125 0.000 1.660 207 Y CB -0.054 38.488 38.460 0.137 0.000 1.683 207 Y HN 0.001 nan 8.280 nan 0.000 0.503 208 S N -1.521 114.285 115.700 0.178 0.000 2.760 208 S HA 0.130 4.600 4.470 -0.000 0.000 0.263 208 S C 0.591 175.214 174.600 0.039 0.000 1.007 208 S CA -0.630 57.636 58.200 0.109 0.000 1.358 208 S CB 0.479 63.736 63.200 0.094 0.000 1.228 208 S HN 0.422 nan 8.310 nan 0.000 0.684 209 R N 0.000 120.494 120.500 -0.009 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 209 R CB 0.000 30.158 30.300 -0.236 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535