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 1lu9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKKLLFQFDT DATPSVFDVV VGYDGGADHI TGYGNVTPDN VGAYVDGTIY DATA SEQUENCE TRGGKEKQST AIFVGGGDMA AGERVFEAVK KRFFGPFRVS CMLDSNGSNT DATA SEQUENCE TAAAGVALVV KAAGGSVKGK KAVVLAGTGP VGMRSAALLA GEGAEVVLCG DATA SEQUENCE RKLDKAQAAA DSVNKRFKVN VTAAETADDA SRAEAVKGAH FVFTAGAIGL DATA SEQUENCE ELLPQAAWQN ESSIEIVADY NAQPPLGIGG IDATDKGKEY GGKRAFGALG DATA SEQUENCE IGGLKLKLHR ACIAKLFESS EGVFDAEEIY KLAKEMA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 K N 1.987 122.386 120.400 -0.002 0.000 2.401 3 K HA 0.236 4.555 4.320 -0.000 0.000 0.278 3 K C -0.179 176.371 176.600 -0.084 0.000 1.018 3 K CA -0.010 56.263 56.287 -0.024 0.000 0.981 3 K CB 0.327 32.881 32.500 0.090 0.000 0.933 3 K HN 0.472 nan 8.250 nan 0.000 0.477 4 K N 3.448 123.686 120.400 -0.270 0.000 2.310 4 K HA 0.207 4.527 4.320 -0.000 0.000 0.290 4 K C -0.171 176.203 176.600 -0.377 0.000 1.077 4 K CA -0.116 55.819 56.287 -0.586 0.000 0.922 4 K CB 0.266 31.974 32.500 -1.319 0.000 1.057 4 K HN 0.297 nan 8.250 nan 0.000 0.479 5 L N 4.915 126.123 121.223 -0.025 0.000 2.287 5 L HA 0.399 4.739 4.340 -0.000 0.000 0.287 5 L C -0.625 176.317 176.870 0.121 0.000 1.022 5 L CA -1.062 53.791 54.840 0.022 0.000 0.814 5 L CB 0.814 42.930 42.059 0.095 0.000 1.217 5 L HN 0.363 nan 8.230 nan 0.000 0.420 6 L N 3.696 124.872 121.223 -0.077 0.000 2.296 6 L HA 0.549 4.888 4.340 -0.000 0.000 0.286 6 L C -1.109 175.508 176.870 -0.422 0.000 1.023 6 L CA 0.202 55.010 54.840 -0.053 0.000 0.812 6 L CB 1.012 43.059 42.059 -0.020 0.000 1.223 6 L HN 0.223 nan 8.230 nan 0.000 0.421 7 F N 3.869 123.775 119.950 -0.074 0.000 2.388 7 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 7 F C 0.244 175.769 175.800 -0.458 0.000 1.122 7 F CA -0.288 57.589 58.000 -0.206 0.000 1.056 7 F CB 1.384 40.246 39.000 -0.231 0.000 1.155 7 F HN 0.470 nan 8.300 nan 0.000 0.461 8 Q N 5.273 125.014 119.800 -0.099 0.000 2.314 8 Q HA 0.430 4.770 4.340 -0.000 0.000 0.259 8 Q C -1.701 174.447 176.000 0.246 0.000 0.951 8 Q CA -0.289 55.545 55.803 0.051 0.000 0.909 8 Q CB 0.783 29.578 28.738 0.095 0.000 1.236 8 Q HN 0.650 nan 8.270 nan 0.000 0.444 9 F N 3.182 123.330 119.950 0.329 0.000 2.403 9 F HA 0.319 4.845 4.527 -0.000 0.000 0.355 9 F C 0.132 176.066 175.800 0.224 0.000 1.119 9 F CA -1.123 57.044 58.000 0.279 0.000 1.007 9 F CB 1.416 40.558 39.000 0.237 0.000 1.194 9 F HN 0.468 nan 8.300 nan 0.000 0.443 10 D N 2.059 122.698 120.400 0.398 0.000 2.256 10 D HA 0.130 4.770 4.640 -0.000 0.000 0.246 10 D C 0.870 177.296 176.300 0.210 0.000 1.042 10 D CA -0.229 53.930 54.000 0.264 0.000 0.841 10 D CB 2.256 43.194 40.800 0.230 0.000 1.223 10 D HN 0.613 nan 8.370 nan 0.000 0.470 11 T N -0.096 114.548 114.554 0.150 0.000 3.055 11 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 11 T C 0.642 175.398 174.700 0.095 0.000 1.111 11 T CA 0.119 62.286 62.100 0.111 0.000 1.118 11 T CB 0.209 69.121 68.868 0.073 0.000 0.909 11 T HN 0.221 nan 8.240 nan 0.000 0.501 12 D N 1.088 121.547 120.400 0.098 0.000 2.414 12 D HA 0.519 5.159 4.640 -0.000 0.000 0.251 12 D C 1.603 177.958 176.300 0.091 0.000 1.252 12 D CA 0.156 54.205 54.000 0.081 0.000 0.999 12 D CB 0.756 41.602 40.800 0.077 0.000 1.093 12 D HN 0.212 nan 8.370 nan 0.000 0.515 13 A N -0.357 122.508 122.820 0.075 0.000 1.969 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 13 A C 1.041 178.675 177.584 0.083 0.000 1.169 13 A CA 1.605 53.687 52.037 0.075 0.000 0.635 13 A CB -0.376 18.659 19.000 0.058 0.000 0.810 13 A HN 0.589 nan 8.150 nan 0.000 0.445 14 T N -4.422 110.181 114.554 0.082 0.000 2.896 14 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 14 T C -3.430 171.327 174.700 0.094 0.000 1.108 14 T CA -2.155 59.992 62.100 0.079 0.000 1.004 14 T CB 1.837 70.739 68.868 0.058 0.000 1.159 14 T HN -0.104 nan 8.240 nan 0.000 0.499 15 P HA 0.298 nan 4.420 nan 0.000 0.271 15 P C -0.237 177.124 177.300 0.101 0.000 1.218 15 P CA -0.364 62.803 63.100 0.112 0.000 0.780 15 P CB 0.521 32.276 31.700 0.090 0.000 0.901 16 S N 1.973 117.751 115.700 0.130 0.000 2.515 16 S HA 0.017 4.487 4.470 -0.000 0.000 0.285 16 S C 1.400 176.071 174.600 0.118 0.000 1.265 16 S CA -0.432 57.850 58.200 0.138 0.000 1.079 16 S CB -0.301 63.012 63.200 0.189 0.000 0.877 16 S HN 0.181 nan 8.310 nan 0.000 0.493 17 V N 6.628 126.610 119.914 0.112 0.000 2.407 17 V HA -0.105 4.014 4.120 -0.000 0.000 0.248 17 V C 1.746 177.893 176.094 0.089 0.000 1.055 17 V CA 2.146 64.494 62.300 0.081 0.000 1.049 17 V CB -1.075 30.792 31.823 0.074 0.000 0.662 17 V HN 0.975 nan 8.190 nan 0.000 0.455 18 F N 1.358 121.309 119.950 0.001 0.000 2.095 18 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 18 F C 2.250 178.011 175.800 -0.066 0.000 1.104 18 F CA 2.119 60.112 58.000 -0.012 0.000 1.232 18 F CB -0.150 38.868 39.000 0.030 0.000 0.987 18 F HN 0.229 nan 8.300 nan 0.000 0.475 19 D N -0.176 120.375 120.400 0.251 0.000 2.178 19 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 19 D C 2.500 178.650 176.300 -0.249 0.000 0.974 19 D CA 1.192 55.202 54.000 0.015 0.000 0.841 19 D CB -0.413 40.410 40.800 0.039 0.000 0.953 19 D HN 0.240 nan 8.370 nan 0.000 0.478 20 V N 0.735 120.553 119.914 -0.159 0.000 2.307 20 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 20 V C 2.691 178.661 176.094 -0.206 0.000 1.045 20 V CA 1.007 63.177 62.300 -0.217 0.000 1.024 20 V CB -0.455 31.323 31.823 -0.076 0.000 0.651 20 V HN 0.046 nan 8.190 nan 0.000 0.449 21 V N -0.110 119.714 119.914 -0.151 0.000 2.287 21 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 21 V C 2.419 178.368 176.094 -0.241 0.000 1.053 21 V CA 2.043 64.259 62.300 -0.140 0.000 1.027 21 V CB -0.551 31.145 31.823 -0.212 0.000 0.646 21 V HN 0.419 nan 8.190 nan 0.000 0.447 22 V N 0.924 120.585 119.914 -0.423 0.000 2.515 22 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 22 V C 2.594 178.448 176.094 -0.402 0.000 1.058 22 V CA 1.943 63.944 62.300 -0.498 0.000 1.064 22 V CB -1.378 29.920 31.823 -0.874 0.000 0.675 22 V HN 0.616 nan 8.190 nan 0.000 0.461 23 G N -1.389 107.158 108.800 -0.421 0.000 2.418 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 23 G C 1.501 176.224 174.900 -0.294 0.000 1.158 23 G CA 0.810 45.671 45.100 -0.397 0.000 0.771 23 G HN 0.538 nan 8.290 nan 0.000 0.545 24 Y N 0.784 120.972 120.300 -0.186 0.000 2.200 24 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 24 Y C 2.646 178.455 175.900 -0.153 0.000 1.137 24 Y CA 0.825 58.826 58.100 -0.165 0.000 1.163 24 Y CB 0.198 38.562 38.460 -0.161 0.000 0.988 24 Y HN 0.123 nan 8.280 nan 0.000 0.518 25 D N -0.768 119.622 120.400 -0.017 0.000 2.264 25 D HA -0.095 4.544 4.640 -0.000 0.000 0.208 25 D C 2.119 178.380 176.300 -0.066 0.000 0.966 25 D CA 1.128 55.091 54.000 -0.061 0.000 0.864 25 D CB -0.453 40.285 40.800 -0.105 0.000 0.933 25 D HN 0.408 nan 8.370 nan 0.000 0.499 26 G N -0.738 108.013 108.800 -0.081 0.000 2.920 26 G HA2 0.241 4.201 3.960 -0.000 0.000 0.208 26 G HA3 0.241 4.201 3.960 -0.000 0.000 0.208 26 G C 1.186 176.084 174.900 -0.004 0.000 1.159 26 G CA 0.509 45.580 45.100 -0.048 0.000 0.784 26 G HN 0.418 nan 8.290 nan 0.000 0.535 27 G N -1.495 107.295 108.800 -0.018 0.000 2.184 27 G HA2 0.160 4.120 3.960 -0.000 0.000 0.206 27 G HA3 0.160 4.120 3.960 -0.000 0.000 0.206 27 G C 0.504 175.339 174.900 -0.108 0.000 0.995 27 G CA 0.103 45.179 45.100 -0.039 0.000 0.651 27 G HN 1.248 nan 8.290 nan 0.000 0.511 28 A N 0.281 123.060 122.820 -0.068 0.000 2.462 28 A HA 0.528 4.847 4.320 -0.000 0.000 0.243 28 A C 1.188 178.666 177.584 -0.176 0.000 1.076 28 A CA 0.900 52.819 52.037 -0.198 0.000 0.773 28 A CB 0.325 19.237 19.000 -0.147 0.000 1.010 28 A HN 0.171 nan 8.150 nan 0.000 0.493 29 D N -0.068 120.143 120.400 -0.315 0.000 2.213 29 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 29 D C 0.011 175.945 176.300 -0.610 0.000 0.961 29 D CA 1.396 55.163 54.000 -0.388 0.000 0.853 29 D CB 0.097 40.662 40.800 -0.391 0.000 0.967 29 D HN 0.645 nan 8.370 nan 0.000 0.496 30 H N -0.867 118.209 119.070 0.010 0.000 2.974 30 H HA 0.433 4.989 4.556 -0.000 0.000 0.366 30 H C -0.516 174.713 175.328 -0.164 0.000 1.155 30 H CA -0.499 55.572 56.048 0.039 0.000 1.186 30 H CB 1.956 31.688 29.762 -0.050 0.000 1.799 30 H HN -0.170 nan 8.280 nan 0.000 0.541 31 I N 2.265 122.786 120.570 -0.081 0.000 2.418 31 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 31 I C -0.246 175.748 176.117 -0.205 0.000 1.008 31 I CA -0.373 60.742 61.300 -0.307 0.000 1.104 31 I CB 2.064 39.727 38.000 -0.562 0.000 1.264 31 I HN 0.373 nan 8.210 nan 0.000 0.438 32 T N 4.537 118.903 114.554 -0.313 0.000 2.770 32 T HA 0.547 4.896 4.350 -0.000 0.000 0.283 32 T C 0.164 174.810 174.700 -0.090 0.000 0.988 32 T CA -0.598 61.392 62.100 -0.184 0.000 0.957 32 T CB 1.578 70.372 68.868 -0.122 0.000 0.930 32 T HN 0.773 nan 8.240 nan 0.000 0.443 33 G N 1.957 110.662 108.800 -0.157 0.000 2.420 33 G HA2 0.667 4.627 3.960 -0.000 0.000 0.331 33 G HA3 0.667 4.627 3.960 -0.000 0.000 0.331 33 G C -1.769 172.955 174.900 -0.294 0.000 1.168 33 G CA -0.515 44.544 45.100 -0.070 0.000 0.936 33 G HN 0.582 nan 8.290 nan 0.000 0.479 34 Y N -0.265 120.134 120.300 0.165 0.000 2.425 34 Y HA 0.632 5.182 4.550 -0.000 0.000 0.344 34 Y C 0.772 176.780 175.900 0.180 0.000 0.969 34 Y CA -0.470 57.715 58.100 0.141 0.000 1.052 34 Y CB 2.644 41.150 38.460 0.078 0.000 1.215 34 Y HN 0.796 nan 8.280 nan 0.000 0.451 35 G N 0.607 109.563 108.800 0.260 0.000 2.601 35 G HA2 0.325 4.285 3.960 -0.000 0.000 0.317 35 G HA3 0.325 4.285 3.960 -0.000 0.000 0.317 35 G C -0.356 174.676 174.900 0.219 0.000 1.246 35 G CA -1.009 44.218 45.100 0.211 0.000 1.012 35 G HN 0.781 nan 8.290 nan 0.000 0.494 36 N N -1.683 117.115 118.700 0.162 0.000 2.725 36 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 36 N C 0.157 175.751 175.510 0.139 0.000 1.103 36 N CA 0.740 53.868 53.050 0.131 0.000 0.707 36 N CB -1.258 37.299 38.487 0.117 0.000 1.043 36 N HN 0.308 nan 8.380 nan 0.000 0.553 37 V N 0.726 120.741 119.914 0.168 0.000 2.614 37 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 37 V C 1.154 177.277 176.094 0.049 0.000 1.049 37 V CA 0.212 62.593 62.300 0.135 0.000 1.038 37 V CB 1.653 33.592 31.823 0.194 0.000 0.980 37 V HN 0.460 nan 8.190 nan 0.000 0.481 38 T N 2.001 116.539 114.554 -0.027 0.000 2.901 38 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 38 T C -2.363 172.283 174.700 -0.090 0.000 1.084 38 T CA -2.076 59.998 62.100 -0.043 0.000 1.008 38 T CB 2.162 71.003 68.868 -0.045 0.000 1.170 38 T HN 0.312 nan 8.240 nan 0.000 0.509 39 P HA 0.008 nan 4.420 nan 0.000 0.221 39 P C 0.446 177.670 177.300 -0.127 0.000 1.145 39 P CA 0.996 64.041 63.100 -0.092 0.000 0.795 39 P CB 0.056 31.716 31.700 -0.066 0.000 0.775 40 D N -1.197 119.129 120.400 -0.124 0.000 2.162 40 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 40 D C 1.536 177.708 176.300 -0.213 0.000 0.964 40 D CA 0.913 54.828 54.000 -0.142 0.000 0.847 40 D CB -0.304 40.432 40.800 -0.107 0.000 0.988 40 D HN 0.186 nan 8.370 nan 0.000 0.480 41 N N 0.043 118.584 118.700 -0.265 0.000 2.412 41 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 41 N C 1.387 176.446 175.510 -0.752 0.000 1.101 41 N CA 0.134 52.922 53.050 -0.437 0.000 0.881 41 N CB -0.208 38.050 38.487 -0.383 0.000 0.969 41 N HN 0.090 nan 8.380 nan 0.000 0.459 42 V N 0.325 119.902 119.914 -0.561 0.000 2.667 42 V HA 0.053 4.173 4.120 -0.000 0.000 0.252 42 V C 2.049 177.847 176.094 -0.493 0.000 1.065 42 V CA 1.768 63.691 62.300 -0.629 0.000 1.083 42 V CB -0.980 30.602 31.823 -0.403 0.000 0.692 42 V HN 0.448 nan 8.190 nan 0.000 0.468 43 G N -0.335 108.253 108.800 -0.354 0.000 2.440 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 43 G C 1.748 176.529 174.900 -0.198 0.000 1.154 43 G CA 1.023 45.984 45.100 -0.232 0.000 0.767 43 G HN 0.694 nan 8.290 nan 0.000 0.552 44 A N -0.054 122.602 122.820 -0.273 0.000 1.930 44 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 44 A C 2.172 179.698 177.584 -0.097 0.000 1.175 44 A CA 1.293 53.226 52.037 -0.173 0.000 0.627 44 A CB -0.579 18.296 19.000 -0.209 0.000 0.815 44 A HN 0.545 nan 8.150 nan 0.000 0.443 45 Y N -0.589 119.544 120.300 -0.279 0.000 2.145 45 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 45 Y C 2.577 178.371 175.900 -0.178 0.000 1.145 45 Y CA 0.739 58.633 58.100 -0.344 0.000 1.148 45 Y CB -0.259 37.753 38.460 -0.746 0.000 0.981 45 Y HN 0.128 nan 8.280 nan 0.000 0.507 46 V N 0.263 120.183 119.914 0.009 0.000 2.343 46 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 46 V C 1.629 177.719 176.094 -0.005 0.000 1.051 46 V CA 1.962 64.296 62.300 0.056 0.000 1.036 46 V CB -0.568 31.242 31.823 -0.022 0.000 0.654 46 V HN 0.412 nan 8.190 nan 0.000 0.451 47 D N 0.861 121.256 120.400 -0.009 0.000 2.158 47 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 47 D C 2.209 178.521 176.300 0.019 0.000 0.995 47 D CA 1.686 55.694 54.000 0.013 0.000 0.846 47 D CB -0.595 40.348 40.800 0.237 0.000 0.941 47 D HN 0.497 nan 8.370 nan 0.000 0.456 48 G N 0.048 108.862 108.800 0.024 0.000 2.448 48 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 48 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 48 G C 1.672 176.516 174.900 -0.093 0.000 1.127 48 G CA 1.670 46.763 45.100 -0.011 0.000 0.766 48 G HN 0.443 nan 8.290 nan 0.000 0.552 49 T N -0.882 113.596 114.554 -0.126 0.000 3.054 49 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 49 T C 2.270 176.933 174.700 -0.062 0.000 1.092 49 T CA 0.866 62.909 62.100 -0.094 0.000 1.121 49 T CB -0.155 68.708 68.868 -0.009 0.000 0.912 49 T HN 0.499 nan 8.240 nan 0.000 0.489 50 I N -3.564 116.907 120.570 -0.165 0.000 3.941 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.321 50 I C 1.106 177.107 176.117 -0.192 0.000 1.284 50 I CA -0.340 60.808 61.300 -0.253 0.000 1.226 50 I CB -0.129 37.664 38.000 -0.344 0.000 1.045 50 I HN 0.054 nan 8.210 nan 0.000 0.420 51 Y N 1.725 122.121 120.300 0.159 0.000 2.531 51 Y HA 0.190 4.740 4.550 -0.000 0.000 0.249 51 Y C 2.065 178.033 175.900 0.113 0.000 1.168 51 Y CA 0.102 58.314 58.100 0.186 0.000 1.226 51 Y CB 0.526 39.095 38.460 0.182 0.000 1.177 51 Y HN 0.236 nan 8.280 nan 0.000 0.527 52 T N -2.635 112.027 114.554 0.180 0.000 2.990 52 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 52 T C 0.625 175.379 174.700 0.091 0.000 1.039 52 T CA -0.080 62.099 62.100 0.131 0.000 1.036 52 T CB 0.316 69.248 68.868 0.106 0.000 0.994 52 T HN -0.000 nan 8.240 nan 0.000 0.489 53 R N 0.186 120.722 120.500 0.059 0.000 2.686 53 R HA 0.684 5.023 4.340 -0.000 0.000 0.286 53 R C -0.518 175.764 176.300 -0.029 0.000 0.969 53 R CA -0.795 55.320 56.100 0.025 0.000 0.898 53 R CB 2.242 32.560 30.300 0.031 0.000 1.183 53 R HN 0.329 nan 8.270 nan 0.000 0.456 54 G N -0.095 108.682 108.800 -0.037 0.000 2.473 54 G HA2 0.549 4.509 3.960 -0.000 0.000 0.321 54 G HA3 0.549 4.509 3.960 -0.000 0.000 0.321 54 G C 0.244 175.092 174.900 -0.087 0.000 1.200 54 G CA -0.126 44.920 45.100 -0.090 0.000 0.963 54 G HN 0.747 nan 8.290 nan 0.000 0.483 55 G N 0.609 109.334 108.800 -0.125 0.000 2.651 55 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.315 55 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.315 55 G C 1.423 176.277 174.900 -0.078 0.000 1.258 55 G CA 1.033 46.075 45.100 -0.096 0.000 1.002 55 G HN 0.906 nan 8.290 nan 0.000 0.551 56 K N 0.431 120.804 120.400 -0.046 0.000 2.209 56 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 56 K C 2.419 179.010 176.600 -0.015 0.000 1.048 56 K CA 1.876 58.147 56.287 -0.028 0.000 0.940 56 K CB -0.160 32.331 32.500 -0.015 0.000 0.729 56 K HN 0.444 nan 8.250 nan 0.000 0.451 57 E N 0.777 120.968 120.200 -0.015 0.000 2.265 57 E HA -0.136 4.213 4.350 -0.000 0.000 0.196 57 E C 1.433 178.042 176.600 0.014 0.000 0.996 57 E CA 1.047 57.450 56.400 0.005 0.000 0.832 57 E CB 0.067 29.772 29.700 0.008 0.000 0.756 57 E HN 0.255 nan 8.360 nan 0.000 0.491 58 K N 0.479 120.865 120.400 -0.024 0.000 2.209 58 K HA -0.194 4.125 4.320 -0.000 0.000 0.204 58 K C 2.007 178.617 176.600 0.016 0.000 1.048 58 K CA 1.345 57.614 56.287 -0.030 0.000 0.940 58 K CB -0.157 32.273 32.500 -0.116 0.000 0.729 58 K HN 0.355 nan 8.250 nan 0.000 0.451 59 Q N 0.105 119.919 119.800 0.025 0.000 2.500 59 Q HA -0.005 4.335 4.340 -0.000 0.000 0.213 59 Q C 0.976 177.095 176.000 0.199 0.000 0.974 59 Q CA 1.072 56.916 55.803 0.069 0.000 0.918 59 Q CB 0.138 28.908 28.738 0.052 0.000 0.980 59 Q HN -0.050 nan 8.270 nan 0.000 0.505 60 S N 0.165 115.976 115.700 0.185 0.000 2.575 60 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 60 S C -0.233 174.583 174.600 0.359 0.000 0.966 60 S CA 0.009 58.357 58.200 0.247 0.000 0.911 60 S CB 0.526 63.777 63.200 0.085 0.000 0.780 60 S HN 0.339 nan 8.310 nan 0.000 0.514 61 T N 2.134 116.889 114.554 0.335 0.000 2.841 61 T HA 0.780 5.130 4.350 -0.000 0.000 0.283 61 T C -0.478 174.382 174.700 0.267 0.000 1.000 61 T CA -0.468 61.861 62.100 0.381 0.000 0.977 61 T CB 1.839 70.885 68.868 0.297 0.000 0.979 61 T HN 0.185 nan 8.240 nan 0.000 0.446 62 A N 2.673 125.641 122.820 0.246 0.000 2.593 62 A HA 0.926 5.246 4.320 -0.000 0.000 0.290 62 A C -1.555 176.092 177.584 0.105 0.000 1.126 62 A CA -0.750 51.291 52.037 0.006 0.000 0.695 62 A CB 1.201 19.927 19.000 -0.455 0.000 1.290 62 A HN 0.778 nan 8.150 nan 0.000 0.414 63 I N 0.159 120.779 120.570 0.083 0.000 2.569 63 I HA 0.550 4.720 4.170 -0.000 0.000 0.296 63 I C -1.379 174.805 176.117 0.112 0.000 1.028 63 I CA -0.425 60.906 61.300 0.051 0.000 1.082 63 I CB 2.096 40.189 38.000 0.154 0.000 1.264 63 I HN 0.630 nan 8.210 nan 0.000 0.429 64 F N 6.434 126.319 119.950 -0.109 0.000 2.536 64 F HA 0.626 5.152 4.527 -0.000 0.000 0.322 64 F C -1.330 174.488 175.800 0.031 0.000 1.144 64 F CA -0.570 57.419 58.000 -0.018 0.000 0.924 64 F CB 1.331 40.304 39.000 -0.044 0.000 1.181 64 F HN 0.024 nan 8.300 nan 0.000 0.438 65 V N 6.103 125.757 119.914 -0.434 0.000 2.435 65 V HA 0.909 5.029 4.120 -0.000 0.000 0.290 65 V C 0.205 176.009 176.094 -0.483 0.000 1.030 65 V CA 0.002 62.200 62.300 -0.170 0.000 0.881 65 V CB 0.869 32.735 31.823 0.071 0.000 0.983 65 V HN 1.023 nan 8.190 nan 0.000 0.445 66 G N 2.109 110.841 108.800 -0.113 0.000 2.782 66 G HA2 0.895 4.854 3.960 -0.000 0.000 0.304 66 G HA3 0.895 4.854 3.960 -0.000 0.000 0.304 66 G C -0.339 174.605 174.900 0.073 0.000 1.315 66 G CA -0.069 45.007 45.100 -0.040 0.000 0.791 66 G HN 1.458 nan 8.290 nan 0.000 0.519 67 G N -2.580 106.274 108.800 0.090 0.000 2.354 67 G HA2 0.473 4.433 3.960 -0.000 0.000 0.582 67 G HA3 0.473 4.433 3.960 -0.000 0.000 0.582 67 G C 0.720 175.638 174.900 0.031 0.000 1.316 67 G CA 0.413 45.558 45.100 0.075 0.000 0.995 67 G HN 1.770 nan 8.290 nan 0.000 0.573 68 G N -1.142 107.673 108.800 0.025 0.000 2.494 68 G HA2 0.220 4.180 3.960 -0.000 0.000 0.216 68 G HA3 0.220 4.180 3.960 -0.000 0.000 0.216 68 G C 0.460 175.354 174.900 -0.011 0.000 1.140 68 G CA 1.210 46.310 45.100 0.001 0.000 0.801 68 G HN 0.732 nan 8.290 nan 0.000 0.536 69 D N 0.656 121.055 120.400 -0.002 0.000 2.339 69 D HA 0.155 4.795 4.640 -0.000 0.000 0.241 69 D C 1.467 177.756 176.300 -0.018 0.000 1.183 69 D CA -0.398 53.597 54.000 -0.008 0.000 0.859 69 D CB 1.032 41.833 40.800 0.002 0.000 1.067 69 D HN 0.106 nan 8.370 nan 0.000 0.484 70 M N 4.180 123.761 119.600 -0.031 0.000 2.086 70 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 70 M C 1.707 177.988 176.300 -0.031 0.000 1.067 70 M CA 1.796 57.069 55.300 -0.044 0.000 1.116 70 M CB 0.081 32.651 32.600 -0.051 0.000 1.348 70 M HN 0.439 nan 8.290 nan 0.000 0.407 71 A N 0.361 123.169 122.820 -0.019 0.000 1.908 71 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 71 A C 2.331 179.911 177.584 -0.006 0.000 1.181 71 A CA 2.030 54.059 52.037 -0.012 0.000 0.627 71 A CB -1.256 17.738 19.000 -0.010 0.000 0.818 71 A HN 0.695 nan 8.150 nan 0.000 0.445 72 A N -0.521 122.298 122.820 -0.002 0.000 1.902 72 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 72 A C 2.427 180.021 177.584 0.016 0.000 1.181 72 A CA 1.937 53.979 52.037 0.007 0.000 0.623 72 A CB -1.409 17.599 19.000 0.013 0.000 0.818 72 A HN 0.753 nan 8.150 nan 0.000 0.443 73 G N -0.471 108.331 108.800 0.004 0.000 2.418 73 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 73 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 73 G C 1.419 176.331 174.900 0.020 0.000 1.158 73 G CA 1.004 46.103 45.100 -0.002 0.000 0.771 73 G HN 0.663 nan 8.290 nan 0.000 0.545 74 E N 0.073 120.276 120.200 0.005 0.000 2.110 74 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 74 E C 2.771 179.418 176.600 0.078 0.000 0.988 74 E CA 0.486 56.913 56.400 0.044 0.000 0.804 74 E CB -0.085 29.621 29.700 0.009 0.000 0.745 74 E HN 0.360 nan 8.360 nan 0.000 0.458 75 R N 0.337 120.860 120.500 0.037 0.000 2.075 75 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 75 R C 2.459 178.773 176.300 0.023 0.000 1.126 75 R CA 1.047 57.157 56.100 0.017 0.000 0.963 75 R CB -0.327 29.973 30.300 -0.001 0.000 0.858 75 R HN 0.055 nan 8.270 nan 0.000 0.435 76 V N 0.679 120.623 119.914 0.048 0.000 2.343 76 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 76 V C 1.962 178.114 176.094 0.096 0.000 1.051 76 V CA 1.631 63.962 62.300 0.052 0.000 1.036 76 V CB -0.549 31.328 31.823 0.089 0.000 0.654 76 V HN 0.186 nan 8.190 nan 0.000 0.451 77 F N 1.036 120.964 119.950 -0.037 0.000 2.171 77 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 77 F C 2.442 178.196 175.800 -0.076 0.000 1.090 77 F CA 1.627 59.601 58.000 -0.043 0.000 1.293 77 F CB -0.138 38.836 39.000 -0.044 0.000 1.013 77 F HN 0.146 nan 8.300 nan 0.000 0.486 78 E N 0.220 120.419 120.200 -0.003 0.000 2.072 78 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 78 E C 2.437 178.930 176.600 -0.180 0.000 0.985 78 E CA 1.122 57.452 56.400 -0.117 0.000 0.801 78 E CB -0.907 28.762 29.700 -0.051 0.000 0.750 78 E HN 0.418 nan 8.360 nan 0.000 0.452 79 A N 0.963 123.700 122.820 -0.139 0.000 1.972 79 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 79 A C 2.586 180.014 177.584 -0.261 0.000 1.169 79 A CA 1.257 53.193 52.037 -0.167 0.000 0.635 79 A CB -0.535 18.386 19.000 -0.132 0.000 0.810 79 A HN 0.130 nan 8.150 nan 0.000 0.446 80 V N 0.059 119.786 119.914 -0.311 0.000 2.307 80 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 80 V C 2.421 177.971 176.094 -0.907 0.000 1.045 80 V CA 2.338 64.349 62.300 -0.482 0.000 1.024 80 V CB -0.594 31.028 31.823 -0.335 0.000 0.651 80 V HN 0.556 nan 8.190 nan 0.000 0.449 81 K N 0.066 120.001 120.400 -0.775 0.000 2.147 81 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 81 K C 2.202 178.550 176.600 -0.421 0.000 1.049 81 K CA 1.362 57.231 56.287 -0.697 0.000 0.936 81 K CB -0.180 32.083 32.500 -0.396 0.000 0.722 81 K HN 0.356 nan 8.250 nan 0.000 0.446 82 K N 1.091 121.303 120.400 -0.313 0.000 2.211 82 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 82 K C 2.111 178.636 176.600 -0.125 0.000 1.050 82 K CA 0.969 57.159 56.287 -0.161 0.000 0.945 82 K CB 0.121 32.540 32.500 -0.134 0.000 0.732 82 K HN -0.148 nan 8.250 nan 0.000 0.451 83 R N -0.100 120.259 120.500 -0.235 0.000 2.153 83 R HA 0.043 4.382 4.340 -0.000 0.000 0.218 83 R C -0.176 176.174 176.300 0.083 0.000 1.072 83 R CA 0.526 56.562 56.100 -0.106 0.000 0.990 83 R CB -0.198 29.998 30.300 -0.172 0.000 0.889 83 R HN -0.027 nan 8.270 nan 0.000 0.452 84 F N 0.538 120.501 119.950 0.022 0.000 2.545 84 F HA 0.177 4.704 4.527 -0.000 0.000 0.348 84 F C 0.271 176.164 175.800 0.155 0.000 1.163 84 F CA -0.513 57.503 58.000 0.026 0.000 1.331 84 F CB 0.050 39.034 39.000 -0.026 0.000 1.138 84 F HN -0.022 nan 8.300 nan 0.000 0.602 85 F N -0.471 119.632 119.950 0.255 0.000 2.605 85 F HA 0.649 5.176 4.527 -0.000 0.000 0.320 85 F C 0.007 175.925 175.800 0.197 0.000 1.159 85 F CA -0.802 57.290 58.000 0.153 0.000 0.999 85 F CB 0.883 39.923 39.000 0.066 0.000 1.258 85 F HN 0.860 nan 8.300 nan 0.000 0.464 86 G N 4.146 113.125 108.800 0.298 0.000 2.651 86 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.315 86 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.315 86 G C -1.631 173.310 174.900 0.068 0.000 1.258 86 G CA 0.276 45.499 45.100 0.206 0.000 1.002 86 G HN 0.772 nan 8.290 nan 0.000 0.551 87 P HA 0.184 nan 4.420 nan 0.000 0.245 87 P C 0.213 177.332 177.300 -0.301 0.000 1.212 87 P CA 0.434 63.468 63.100 -0.111 0.000 0.774 87 P CB -0.007 31.619 31.700 -0.122 0.000 0.999 88 F N 3.389 123.042 119.950 -0.495 0.000 2.515 88 F HA 0.317 4.843 4.527 -0.000 0.000 0.353 88 F C 1.470 176.977 175.800 -0.488 0.000 1.213 88 F CA -0.323 57.334 58.000 -0.570 0.000 1.194 88 F CB -0.017 38.383 39.000 -1.000 0.000 1.488 88 F HN -0.004 nan 8.300 nan 0.000 0.619 89 R N 0.261 120.493 120.500 -0.446 0.000 2.728 89 R HA 0.890 5.230 4.340 -0.000 0.000 0.274 89 R C -1.873 174.008 176.300 -0.699 0.000 1.030 89 R CA -1.154 54.364 56.100 -0.970 0.000 0.876 89 R CB 1.756 31.283 30.300 -1.287 0.000 1.259 89 R HN 0.132 nan 8.270 nan 0.000 0.468 90 V N -2.345 117.101 119.914 -0.780 0.000 3.181 90 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 90 V C -0.205 175.756 176.094 -0.221 0.000 1.214 90 V CA -1.132 60.990 62.300 -0.297 0.000 1.053 90 V CB 1.884 33.669 31.823 -0.063 0.000 1.069 90 V HN 0.840 nan 8.190 nan 0.000 0.441 91 S N 0.832 116.482 115.700 -0.084 0.000 2.572 91 S HA 0.570 5.040 4.470 -0.000 0.000 0.279 91 S C 0.044 174.712 174.600 0.114 0.000 1.341 91 S CA 0.189 58.397 58.200 0.014 0.000 1.043 91 S CB 0.286 63.478 63.200 -0.013 0.000 0.887 91 S HN 1.508 nan 8.310 nan 0.000 0.516 92 C N 2.342 121.792 119.300 0.250 0.000 3.090 92 C HA 0.888 5.348 4.460 -0.000 0.000 0.305 92 C C -0.551 174.721 174.990 0.471 0.000 1.292 92 C CA -1.128 58.096 59.018 0.343 0.000 1.482 92 C CB 0.626 28.593 27.740 0.378 0.000 1.897 92 C HN 0.942 nan 8.230 nan 0.000 0.469 93 M N 2.303 122.137 119.600 0.390 0.000 2.501 93 M HA 0.813 5.292 4.480 -0.000 0.000 0.293 93 M C -2.263 173.853 176.300 -0.307 0.000 1.192 93 M CA -0.625 54.776 55.300 0.167 0.000 0.886 93 M CB 2.075 34.755 32.600 0.134 0.000 1.710 93 M HN 0.922 nan 8.290 nan 0.000 0.457 94 L N 3.474 124.301 121.223 -0.661 0.000 2.362 94 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 94 L C -1.919 174.587 176.870 -0.608 0.000 0.998 94 L CA 0.338 54.622 54.840 -0.927 0.000 0.820 94 L CB 1.924 43.158 42.059 -1.374 0.000 1.270 94 L HN 0.807 nan 8.230 nan 0.000 0.415 95 D N 2.287 122.323 120.400 -0.606 0.000 2.300 95 D HA 0.259 4.898 4.640 -0.000 0.000 0.218 95 D C -1.591 174.572 176.300 -0.228 0.000 1.326 95 D CA -0.065 53.735 54.000 -0.333 0.000 0.942 95 D CB 1.225 41.891 40.800 -0.222 0.000 1.495 95 D HN 0.409 nan 8.370 nan 0.000 0.545 96 S N 2.873 118.469 115.700 -0.172 0.000 2.409 96 S HA 0.266 4.736 4.470 -0.000 0.000 0.308 96 S C 0.597 175.158 174.600 -0.066 0.000 1.080 96 S CA -0.475 57.669 58.200 -0.093 0.000 1.081 96 S CB 0.147 63.292 63.200 -0.092 0.000 1.009 96 S HN 0.612 nan 8.310 nan 0.000 0.502 97 N N 2.192 120.877 118.700 -0.026 0.000 2.735 97 N HA -0.209 4.530 4.740 -0.000 0.000 0.248 97 N C 0.781 176.213 175.510 -0.129 0.000 1.083 97 N CA 0.851 53.850 53.050 -0.084 0.000 0.703 97 N CB -1.066 37.373 38.487 -0.080 0.000 1.005 97 N HN 1.076 nan 8.380 nan 0.000 0.550 98 G N -1.750 106.989 108.800 -0.101 0.000 2.155 98 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 98 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 98 G C 1.147 175.967 174.900 -0.134 0.000 0.983 98 G CA 1.299 46.333 45.100 -0.111 0.000 0.676 98 G HN 1.223 nan 8.290 nan 0.000 0.528 99 S N 0.089 115.705 115.700 -0.140 0.000 2.380 99 S HA -0.227 4.242 4.470 -0.000 0.000 0.229 99 S C 1.982 176.488 174.600 -0.157 0.000 1.043 99 S CA 1.868 59.975 58.200 -0.156 0.000 1.038 99 S CB -0.254 62.866 63.200 -0.133 0.000 0.872 99 S HN 0.506 nan 8.310 nan 0.000 0.456 100 N N 1.417 120.035 118.700 -0.135 0.000 2.278 100 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 100 N C 2.210 177.681 175.510 -0.066 0.000 1.023 100 N CA 2.009 54.996 53.050 -0.105 0.000 0.862 100 N CB -1.070 37.361 38.487 -0.093 0.000 1.003 100 N HN 0.803 nan 8.380 nan 0.000 0.431 101 T N -1.572 112.945 114.554 -0.063 0.000 2.821 101 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 101 T C 1.951 176.665 174.700 0.025 0.000 1.046 101 T CA 1.562 63.662 62.100 -0.000 0.000 1.139 101 T CB -0.847 68.018 68.868 -0.005 0.000 0.871 101 T HN 0.020 nan 8.240 nan 0.000 0.454 102 T N 2.239 116.777 114.554 -0.025 0.000 2.674 102 T HA 0.097 4.447 4.350 -0.000 0.000 0.265 102 T C 2.511 177.195 174.700 -0.027 0.000 1.039 102 T CA 1.361 63.449 62.100 -0.020 0.000 1.150 102 T CB -0.878 67.913 68.868 -0.128 0.000 0.864 102 T HN 0.592 nan 8.240 nan 0.000 0.427 103 A N 1.465 124.184 122.820 -0.167 0.000 1.902 103 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 103 A C 2.643 180.223 177.584 -0.006 0.000 1.181 103 A CA 1.895 53.838 52.037 -0.156 0.000 0.623 103 A CB -1.136 17.708 19.000 -0.260 0.000 0.818 103 A HN 0.508 nan 8.150 nan 0.000 0.443 104 A N -0.175 122.656 122.820 0.019 0.000 1.902 104 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 104 A C 2.501 180.210 177.584 0.208 0.000 1.181 104 A CA 2.134 54.269 52.037 0.163 0.000 0.623 104 A CB -0.987 18.130 19.000 0.196 0.000 0.818 104 A HN 1.039 nan 8.150 nan 0.000 0.443 105 A N -0.444 122.466 122.820 0.150 0.000 1.877 105 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 105 A C 2.445 180.106 177.584 0.128 0.000 1.186 105 A CA 1.943 54.060 52.037 0.133 0.000 0.620 105 A CB -1.466 17.615 19.000 0.135 0.000 0.822 105 A HN 0.722 nan 8.150 nan 0.000 0.443 106 G N -0.435 108.502 108.800 0.229 0.000 2.459 106 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 106 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 106 G C 1.518 176.532 174.900 0.191 0.000 1.183 106 G CA 1.462 46.707 45.100 0.241 0.000 0.776 106 G HN 0.348 nan 8.290 nan 0.000 0.552 107 V N 1.550 121.593 119.914 0.215 0.000 2.427 107 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 107 V C 3.307 179.496 176.094 0.158 0.000 1.051 107 V CA 1.910 64.288 62.300 0.130 0.000 1.048 107 V CB -0.853 30.872 31.823 -0.164 0.000 0.666 107 V HN 0.489 nan 8.190 nan 0.000 0.456 108 A N -0.245 122.728 122.820 0.255 0.000 1.933 108 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 108 A C 2.235 179.787 177.584 -0.053 0.000 1.175 108 A CA 1.674 53.791 52.037 0.133 0.000 0.628 108 A CB -0.497 18.517 19.000 0.024 0.000 0.814 108 A HN 0.497 nan 8.150 nan 0.000 0.444 109 L N -0.680 120.445 121.223 -0.164 0.000 2.056 109 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 109 L C 2.525 179.045 176.870 -0.583 0.000 1.078 109 L CA 0.998 55.590 54.840 -0.413 0.000 0.749 109 L CB -0.387 41.253 42.059 -0.698 0.000 0.901 109 L HN 0.258 nan 8.230 nan 0.000 0.433 110 V N -1.049 118.557 119.914 -0.514 0.000 2.307 110 V HA -0.220 3.899 4.120 -0.000 0.000 0.245 110 V C 2.369 178.312 176.094 -0.251 0.000 1.045 110 V CA 1.343 63.406 62.300 -0.395 0.000 1.024 110 V CB -0.123 31.541 31.823 -0.265 0.000 0.651 110 V HN 0.177 nan 8.190 nan 0.000 0.449 111 V N 0.206 120.018 119.914 -0.171 0.000 2.343 111 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 111 V C 2.429 178.475 176.094 -0.080 0.000 1.051 111 V CA 2.432 64.654 62.300 -0.130 0.000 1.036 111 V CB -0.682 31.131 31.823 -0.016 0.000 0.654 111 V HN 0.589 nan 8.190 nan 0.000 0.451 112 K N 0.495 120.855 120.400 -0.067 0.000 2.026 112 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 112 K C 2.137 178.745 176.600 0.014 0.000 1.048 112 K CA 1.605 57.877 56.287 -0.026 0.000 0.929 112 K CB -0.347 32.140 32.500 -0.021 0.000 0.713 112 K HN 0.411 nan 8.250 nan 0.000 0.439 113 A N 0.738 123.577 122.820 0.032 0.000 2.067 113 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 113 A C 2.127 179.773 177.584 0.102 0.000 1.158 113 A CA 1.531 53.645 52.037 0.128 0.000 0.661 113 A CB -0.527 18.655 19.000 0.303 0.000 0.801 113 A HN 0.478 nan 8.150 nan 0.000 0.452 114 A N -1.889 120.954 122.820 0.037 0.000 2.206 114 A HA 0.398 4.718 4.320 -0.000 0.000 0.211 114 A C 1.728 179.357 177.584 0.076 0.000 1.158 114 A CA 1.306 53.389 52.037 0.077 0.000 0.761 114 A CB -0.701 18.267 19.000 -0.053 0.000 0.801 114 A HN 1.788 nan 8.150 nan 0.000 0.473 115 G N -3.331 105.498 108.800 0.048 0.000 2.168 115 G HA2 0.234 4.194 3.960 -0.000 0.000 0.197 115 G HA3 0.234 4.194 3.960 -0.000 0.000 0.197 115 G C 1.324 176.238 174.900 0.024 0.000 0.997 115 G CA 0.643 45.769 45.100 0.042 0.000 0.658 115 G HN 2.012 nan 8.290 nan 0.000 0.513 116 G N -1.779 107.026 108.800 0.008 0.000 2.218 116 G HA2 0.220 4.180 3.960 -0.000 0.000 0.216 116 G HA3 0.220 4.180 3.960 -0.000 0.000 0.216 116 G C 0.267 175.168 174.900 0.002 0.000 0.994 116 G CA 1.356 46.456 45.100 0.000 0.000 0.637 116 G HN 2.196 nan 8.290 nan 0.000 0.505 117 S N -1.086 114.619 115.700 0.007 0.000 2.536 117 S HA 0.608 5.077 4.470 -0.000 0.000 0.271 117 S C 0.327 174.940 174.600 0.021 0.000 1.134 117 S CA 0.489 58.698 58.200 0.014 0.000 0.897 117 S CB 1.945 65.160 63.200 0.025 0.000 1.094 117 S HN 1.627 nan 8.310 nan 0.000 0.473 118 V N 1.521 121.447 119.914 0.020 0.000 3.166 118 V HA 0.538 4.658 4.120 -0.000 0.000 0.332 118 V C 0.332 176.498 176.094 0.120 0.000 1.434 118 V CA -0.435 61.917 62.300 0.086 0.000 1.121 118 V CB -0.438 31.334 31.823 -0.085 0.000 1.062 118 V HN 0.723 nan 8.190 nan 0.000 0.489 119 K N 1.638 122.076 120.400 0.063 0.000 2.472 119 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 119 K C 1.429 178.052 176.600 0.038 0.000 1.028 119 K CA 1.349 57.663 56.287 0.046 0.000 1.045 119 K CB 0.192 32.710 32.500 0.030 0.000 0.902 119 K HN 0.838 nan 8.250 nan 0.000 0.478 120 G N 2.978 111.799 108.800 0.034 0.000 2.205 120 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 120 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 120 G C -0.101 174.795 174.900 -0.007 0.000 0.980 120 G CA 0.258 45.367 45.100 0.015 0.000 0.632 120 G HN 0.550 nan 8.290 nan 0.000 0.533 121 K N 0.239 120.642 120.400 0.006 0.000 2.109 121 K HA 0.531 4.851 4.320 -0.000 0.000 0.243 121 K C 0.103 176.776 176.600 0.121 0.000 1.006 121 K CA -0.635 55.591 56.287 -0.103 0.000 0.917 121 K CB 1.332 33.742 32.500 -0.149 0.000 1.081 121 K HN 0.263 nan 8.250 nan 0.000 0.468 122 K N 0.409 120.974 120.400 0.275 0.000 2.213 122 K HA 0.454 4.774 4.320 -0.000 0.000 0.270 122 K C -1.372 175.367 176.600 0.230 0.000 1.002 122 K CA -0.416 56.015 56.287 0.240 0.000 0.868 122 K CB 1.344 33.953 32.500 0.182 0.000 1.093 122 K HN 0.661 nan 8.250 nan 0.000 0.454 123 A N 3.552 126.518 122.820 0.244 0.000 2.355 123 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 123 A C -1.325 176.370 177.584 0.185 0.000 1.094 123 A CA -0.748 51.474 52.037 0.308 0.000 0.764 123 A CB 1.605 20.825 19.000 0.366 0.000 1.230 123 A HN 0.466 nan 8.150 nan 0.000 0.448 124 V N 2.767 122.799 119.914 0.197 0.000 2.448 124 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 124 V C -0.457 175.738 176.094 0.168 0.000 1.025 124 V CA -0.514 61.864 62.300 0.130 0.000 0.859 124 V CB 1.687 33.563 31.823 0.089 0.000 0.988 124 V HN 0.639 nan 8.190 nan 0.000 0.431 125 V N 6.634 126.610 119.914 0.104 0.000 2.311 125 V HA 0.391 4.510 4.120 -0.000 0.000 0.275 125 V C 0.069 176.215 176.094 0.086 0.000 1.022 125 V CA -0.418 61.950 62.300 0.113 0.000 0.830 125 V CB 1.173 33.005 31.823 0.015 0.000 1.012 125 V HN 0.628 nan 8.190 nan 0.000 0.452 126 L N 4.032 125.315 121.223 0.100 0.000 2.380 126 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 126 L C 1.170 178.079 176.870 0.064 0.000 1.138 126 L CA -0.008 54.871 54.840 0.066 0.000 0.832 126 L CB 0.833 42.923 42.059 0.052 0.000 1.124 126 L HN 0.883 nan 8.230 nan 0.000 0.454 127 A N 2.759 125.604 122.820 0.043 0.000 2.687 127 A HA -0.176 4.143 4.320 -0.000 0.000 0.299 127 A C 1.264 178.868 177.584 0.032 0.000 1.497 127 A CA 0.698 52.756 52.037 0.034 0.000 0.751 127 A CB -1.937 17.086 19.000 0.038 0.000 1.048 127 A HN 1.093 nan 8.150 nan 0.000 0.464 128 G N -0.567 108.247 108.800 0.023 0.000 3.026 128 G HA2 0.228 4.188 3.960 -0.000 0.000 0.208 128 G HA3 0.228 4.188 3.960 -0.000 0.000 0.208 128 G C 1.232 176.123 174.900 -0.015 0.000 1.169 128 G CA 1.469 46.572 45.100 0.004 0.000 0.788 128 G HN 1.518 nan 8.290 nan 0.000 0.533 129 T N -2.159 112.391 114.554 -0.008 0.000 3.088 129 T HA 0.273 4.623 4.350 -0.000 0.000 0.259 129 T C 1.461 176.148 174.700 -0.022 0.000 1.122 129 T CA 0.412 62.504 62.100 -0.013 0.000 1.095 129 T CB 0.307 69.171 68.868 -0.006 0.000 0.930 129 T HN 0.167 nan 8.240 nan 0.000 0.508 130 G N 1.922 110.707 108.800 -0.025 0.000 2.621 130 G HA2 0.430 4.389 3.960 -0.000 0.000 0.271 130 G HA3 0.430 4.389 3.960 -0.000 0.000 0.271 130 G C -1.540 173.322 174.900 -0.063 0.000 1.236 130 G CA -1.264 43.813 45.100 -0.038 0.000 0.958 130 G HN 0.058 nan 8.290 nan 0.000 0.512 131 P HA -0.116 nan 4.420 nan 0.000 0.214 131 P C 2.076 179.288 177.300 -0.148 0.000 1.163 131 P CA 0.803 63.845 63.100 -0.097 0.000 0.889 131 P CB 0.026 31.668 31.700 -0.097 0.000 0.790 132 V N -0.200 119.593 119.914 -0.201 0.000 2.427 132 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 132 V C 2.585 178.502 176.094 -0.296 0.000 1.051 132 V CA 2.423 64.522 62.300 -0.335 0.000 1.048 132 V CB -1.901 29.599 31.823 -0.537 0.000 0.666 132 V HN 0.196 nan 8.190 nan 0.000 0.456 133 G N -0.768 107.930 108.800 -0.171 0.000 2.418 133 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 133 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 133 G C 1.644 176.462 174.900 -0.136 0.000 1.158 133 G CA 1.052 46.094 45.100 -0.097 0.000 0.771 133 G HN 0.412 nan 8.290 nan 0.000 0.545 134 M N -0.282 119.245 119.600 -0.123 0.000 2.132 134 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 134 M C 2.770 178.958 176.300 -0.188 0.000 1.065 134 M CA 0.978 56.208 55.300 -0.116 0.000 1.122 134 M CB -0.117 32.447 32.600 -0.061 0.000 1.365 134 M HN 0.020 nan 8.290 nan 0.000 0.411 135 R N -0.308 120.065 120.500 -0.212 0.000 2.115 135 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 135 R C 2.238 178.306 176.300 -0.387 0.000 1.111 135 R CA 1.142 57.059 56.100 -0.304 0.000 0.976 135 R CB -0.908 29.250 30.300 -0.237 0.000 0.870 135 R HN 0.338 nan 8.270 nan 0.000 0.445 136 S N 1.010 116.505 115.700 -0.342 0.000 2.368 136 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 136 S C 2.069 176.387 174.600 -0.469 0.000 1.029 136 S CA 1.167 59.119 58.200 -0.414 0.000 0.988 136 S CB -0.175 62.802 63.200 -0.372 0.000 0.838 136 S HN 0.455 nan 8.310 nan 0.000 0.462 137 A N 1.724 124.328 122.820 -0.361 0.000 1.908 137 A HA -0.014 4.305 4.320 -0.000 0.000 0.218 137 A C 2.354 179.741 177.584 -0.327 0.000 1.181 137 A CA 1.894 53.754 52.037 -0.296 0.000 0.627 137 A CB -1.143 17.746 19.000 -0.185 0.000 0.818 137 A HN 0.526 nan 8.150 nan 0.000 0.445 138 A N -0.384 122.179 122.820 -0.428 0.000 1.877 138 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 138 A C 2.180 179.408 177.584 -0.595 0.000 1.186 138 A CA 1.516 53.194 52.037 -0.598 0.000 0.620 138 A CB -0.580 17.664 19.000 -1.260 0.000 0.822 138 A HN 0.479 nan 8.150 nan 0.000 0.443 139 L N -0.856 119.982 121.223 -0.641 0.000 2.093 139 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 139 L C 2.524 179.081 176.870 -0.522 0.000 1.085 139 L CA 0.777 55.209 54.840 -0.680 0.000 0.755 139 L CB -0.522 40.988 42.059 -0.916 0.000 0.904 139 L HN 0.350 nan 8.230 nan 0.000 0.435 140 L N -0.222 120.738 121.223 -0.438 0.000 2.046 140 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 140 L C 2.837 179.598 176.870 -0.182 0.000 1.077 140 L CA 1.177 55.842 54.840 -0.293 0.000 0.747 140 L CB -0.625 41.260 42.059 -0.290 0.000 0.896 140 L HN 0.222 nan 8.230 nan 0.000 0.432 141 A N 0.004 122.712 122.820 -0.187 0.000 1.969 141 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 141 A C 2.370 179.904 177.584 -0.084 0.000 1.169 141 A CA 1.448 53.422 52.037 -0.105 0.000 0.635 141 A CB -1.071 17.872 19.000 -0.095 0.000 0.810 141 A HN 0.437 nan 8.150 nan 0.000 0.445 142 G N -0.715 108.006 108.800 -0.132 0.000 2.422 142 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.218 142 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.218 142 G C 1.208 176.085 174.900 -0.038 0.000 1.140 142 G CA 0.694 45.749 45.100 -0.075 0.000 0.775 142 G HN 0.481 nan 8.290 nan 0.000 0.545 143 E N 0.365 120.530 120.200 -0.059 0.000 2.502 143 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 143 E C 1.836 178.437 176.600 0.002 0.000 1.062 143 E CA 0.524 56.919 56.400 -0.008 0.000 0.867 143 E CB -0.059 29.631 29.700 -0.016 0.000 0.888 143 E HN 0.442 nan 8.360 nan 0.000 0.510 144 G N 1.079 109.876 108.800 -0.005 0.000 2.159 144 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 144 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 144 G C 0.505 175.421 174.900 0.027 0.000 0.977 144 G CA 0.249 45.356 45.100 0.012 0.000 0.652 144 G HN 0.501 nan 8.290 nan 0.000 0.531 145 A N -0.103 122.735 122.820 0.029 0.000 2.351 145 A HA 0.613 4.933 4.320 -0.000 0.000 0.257 145 A C 0.574 178.192 177.584 0.056 0.000 1.087 145 A CA 0.457 52.540 52.037 0.077 0.000 0.798 145 A CB 0.460 19.529 19.000 0.116 0.000 1.033 145 A HN 0.660 nan 8.150 nan 0.000 0.488 146 E N 1.547 121.793 120.200 0.078 0.000 2.152 146 E HA 0.434 4.784 4.350 -0.000 0.000 0.285 146 E C -1.269 175.371 176.600 0.065 0.000 1.043 146 E CA -0.294 56.142 56.400 0.059 0.000 0.839 146 E CB 0.575 30.313 29.700 0.065 0.000 1.069 146 E HN 0.353 nan 8.360 nan 0.000 0.399 147 V N 4.799 124.733 119.914 0.032 0.000 2.513 147 V HA 0.326 4.445 4.120 -0.000 0.000 0.299 147 V C -0.180 175.924 176.094 0.016 0.000 1.035 147 V CA -0.860 61.453 62.300 0.021 0.000 0.889 147 V CB 1.794 33.598 31.823 -0.031 0.000 0.988 147 V HN 0.484 nan 8.190 nan 0.000 0.440 148 V N 5.715 125.645 119.914 0.026 0.000 2.409 148 V HA 0.428 4.547 4.120 -0.000 0.000 0.291 148 V C -0.326 175.777 176.094 0.014 0.000 1.020 148 V CA -0.454 61.858 62.300 0.020 0.000 0.848 148 V CB 1.739 33.580 31.823 0.029 0.000 0.990 148 V HN 0.729 nan 8.190 nan 0.000 0.430 149 L N 5.690 126.914 121.223 0.002 0.000 2.255 149 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 149 L C -0.350 176.524 176.870 0.007 0.000 1.046 149 L CA -0.062 54.776 54.840 -0.003 0.000 0.816 149 L CB 0.368 42.416 42.059 -0.017 0.000 1.197 149 L HN 0.711 nan 8.230 nan 0.000 0.427 150 C N 3.697 123.006 119.300 0.015 0.000 2.401 150 C HA 0.892 5.352 4.460 -0.000 0.000 0.365 150 C C 0.828 175.827 174.990 0.015 0.000 1.250 150 C CA -0.466 58.563 59.018 0.017 0.000 2.131 150 C CB 0.419 28.174 27.740 0.025 0.000 2.445 150 C HN 0.963 nan 8.230 nan 0.000 0.550 151 G N 1.017 109.824 108.800 0.012 0.000 2.694 151 G HA2 0.450 4.410 3.960 -0.000 0.000 0.290 151 G HA3 0.450 4.410 3.960 -0.000 0.000 0.290 151 G C 0.188 175.095 174.900 0.011 0.000 1.386 151 G CA -0.495 44.611 45.100 0.010 0.000 0.872 151 G HN 0.691 nan 8.290 nan 0.000 0.475 152 R N -0.736 119.769 120.500 0.010 0.000 2.096 152 R HA 0.022 4.361 4.340 -0.000 0.000 0.235 152 R C 0.111 176.415 176.300 0.008 0.000 1.127 152 R CA 1.025 57.131 56.100 0.010 0.000 0.968 152 R CB 0.010 30.315 30.300 0.009 0.000 0.861 152 R HN 0.206 nan 8.270 nan 0.000 0.440 153 K N 0.544 120.948 120.400 0.007 0.000 2.378 153 K HA 0.077 4.397 4.320 -0.000 0.000 0.252 153 K C 0.374 176.977 176.600 0.005 0.000 0.931 153 K CA -0.355 55.935 56.287 0.005 0.000 0.794 153 K CB 2.143 34.646 32.500 0.004 0.000 1.181 153 K HN -0.079 nan 8.250 nan 0.000 0.425 154 L N 3.318 124.544 121.223 0.005 0.000 2.081 154 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 154 L C 1.731 178.603 176.870 0.003 0.000 1.080 154 L CA 2.296 57.139 54.840 0.005 0.000 0.754 154 L CB -0.275 41.787 42.059 0.005 0.000 0.893 154 L HN 0.757 nan 8.230 nan 0.000 0.433 155 D N -1.329 119.073 120.400 0.003 0.000 2.117 155 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 155 D C 1.668 177.969 176.300 0.001 0.000 0.987 155 D CA 1.282 55.283 54.000 0.002 0.000 0.829 155 D CB -0.398 40.402 40.800 0.001 0.000 0.961 155 D HN 0.278 nan 8.370 nan 0.000 0.460 156 K N 0.887 121.288 120.400 0.002 0.000 2.103 156 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 156 K C 2.293 178.893 176.600 0.001 0.000 1.052 156 K CA 1.128 57.416 56.287 0.001 0.000 0.945 156 K CB -0.691 31.809 32.500 0.001 0.000 0.722 156 K HN 0.285 nan 8.250 nan 0.000 0.443 157 A N 1.309 124.130 122.820 0.002 0.000 1.902 157 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 157 A C 2.289 179.874 177.584 0.001 0.000 1.181 157 A CA 1.722 53.760 52.037 0.002 0.000 0.623 157 A CB -0.409 18.594 19.000 0.004 0.000 0.818 157 A HN 0.256 nan 8.150 nan 0.000 0.443 158 Q N -0.244 119.557 119.800 0.002 0.000 2.119 158 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 158 Q C 1.996 177.998 176.000 0.002 0.000 0.972 158 Q CA 1.834 57.639 55.803 0.002 0.000 0.847 158 Q CB -0.590 28.150 28.738 0.003 0.000 0.903 158 Q HN 0.553 nan 8.270 nan 0.000 0.433 159 A N 0.012 122.833 122.820 0.001 0.000 1.930 159 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 159 A C 2.221 179.806 177.584 0.002 0.000 1.175 159 A CA 1.673 53.710 52.037 0.001 0.000 0.627 159 A CB -0.944 18.056 19.000 -0.001 0.000 0.815 159 A HN 0.472 nan 8.150 nan 0.000 0.443 160 A N -0.175 122.645 122.820 0.001 0.000 1.897 160 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 160 A C 2.481 180.068 177.584 0.005 0.000 1.181 160 A CA 1.795 53.833 52.037 0.000 0.000 0.620 160 A CB -0.946 18.050 19.000 -0.006 0.000 0.821 160 A HN 0.994 nan 8.150 nan 0.000 0.443 161 A N -0.067 122.755 122.820 0.003 0.000 1.933 161 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 161 A C 1.755 179.348 177.584 0.015 0.000 1.175 161 A CA 1.853 53.893 52.037 0.005 0.000 0.628 161 A CB -0.497 18.504 19.000 0.002 0.000 0.814 161 A HN 0.445 nan 8.150 nan 0.000 0.444 162 D N -0.654 119.753 120.400 0.012 0.000 2.117 162 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 162 D C 2.319 178.629 176.300 0.017 0.000 0.982 162 D CA 1.565 55.572 54.000 0.012 0.000 0.828 162 D CB -0.384 40.419 40.800 0.005 0.000 0.967 162 D HN 0.406 nan 8.370 nan 0.000 0.464 163 S N -0.045 115.665 115.700 0.017 0.000 2.359 163 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 163 S C 2.184 176.818 174.600 0.056 0.000 1.035 163 S CA 1.177 59.390 58.200 0.020 0.000 1.018 163 S CB -0.388 62.822 63.200 0.018 0.000 0.876 163 S HN 0.041 nan 8.310 nan 0.000 0.448 164 V N 2.902 122.869 119.914 0.089 0.000 2.287 164 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 164 V C 2.424 178.638 176.094 0.200 0.000 1.053 164 V CA 2.209 64.624 62.300 0.193 0.000 1.027 164 V CB -0.982 30.893 31.823 0.086 0.000 0.646 164 V HN 0.526 nan 8.190 nan 0.000 0.447 165 N N -0.085 118.672 118.700 0.094 0.000 2.166 165 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 165 N C 1.816 177.354 175.510 0.047 0.000 1.019 165 N CA 1.417 54.509 53.050 0.070 0.000 0.856 165 N CB -0.297 38.212 38.487 0.036 0.000 0.993 165 N HN 0.494 nan 8.380 nan 0.000 0.426 166 K N 0.497 120.907 120.400 0.017 0.000 2.031 166 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 166 K C 2.115 178.669 176.600 -0.077 0.000 1.049 166 K CA 0.751 57.025 56.287 -0.022 0.000 0.939 166 K CB 0.107 32.591 32.500 -0.026 0.000 0.717 166 K HN -0.098 nan 8.250 nan 0.000 0.438 167 R N 0.012 120.434 120.500 -0.130 0.000 2.066 167 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 167 R C 1.337 177.308 176.300 -0.549 0.000 1.131 167 R CA 1.749 57.622 56.100 -0.379 0.000 0.955 167 R CB -0.388 29.589 30.300 -0.537 0.000 0.851 167 R HN 0.174 nan 8.270 nan 0.000 0.432 168 F N 1.171 121.103 119.950 -0.030 0.000 2.727 168 F HA 0.324 4.851 4.527 -0.000 0.000 0.302 168 F C 0.180 175.963 175.800 -0.028 0.000 1.097 168 F CA -0.244 57.736 58.000 -0.033 0.000 1.330 168 F CB 0.432 39.401 39.000 -0.052 0.000 1.084 168 F HN -0.144 nan 8.300 nan 0.000 0.578 169 K N 0.740 121.184 120.400 0.074 0.000 3.150 169 K HA -0.144 4.176 4.320 -0.000 0.000 0.267 169 K C -0.370 176.268 176.600 0.064 0.000 1.028 169 K CA 0.748 57.064 56.287 0.049 0.000 0.753 169 K CB -2.430 30.088 32.500 0.030 0.000 1.288 169 K HN 0.339 nan 8.250 nan 0.000 0.473 170 V N -3.271 116.688 119.914 0.076 0.000 3.145 170 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 170 V C 0.121 176.234 176.094 0.032 0.000 1.238 170 V CA -1.100 61.230 62.300 0.049 0.000 1.066 170 V CB 2.280 34.126 31.823 0.039 0.000 1.144 170 V HN 0.143 nan 8.190 nan 0.000 0.465 171 N N 0.022 118.733 118.700 0.018 0.000 2.765 171 N HA 0.419 5.159 4.740 -0.000 0.000 0.277 171 N C -0.941 174.573 175.510 0.007 0.000 1.750 171 N CA -0.103 52.955 53.050 0.013 0.000 0.827 171 N CB 0.589 39.084 38.487 0.013 0.000 1.200 171 N HN 0.642 nan 8.380 nan 0.000 0.494 172 V N 0.799 120.714 119.914 0.002 0.000 2.811 172 V HA 0.271 4.391 4.120 -0.000 0.000 0.302 172 V C 0.753 176.847 176.094 0.001 0.000 1.063 172 V CA 0.084 62.380 62.300 -0.007 0.000 1.088 172 V CB 1.364 33.174 31.823 -0.021 0.000 0.982 172 V HN 0.356 nan 8.190 nan 0.000 0.485 173 T N 4.035 118.591 114.554 0.003 0.000 2.875 173 T HA 0.653 5.002 4.350 -0.000 0.000 0.284 173 T C 0.089 174.792 174.700 0.005 0.000 0.995 173 T CA -0.135 61.968 62.100 0.006 0.000 1.060 173 T CB 1.499 70.374 68.868 0.011 0.000 0.967 173 T HN 0.948 nan 8.240 nan 0.000 0.476 174 A N 1.897 124.720 122.820 0.006 0.000 2.294 174 A HA 0.929 5.249 4.320 -0.000 0.000 0.330 174 A C -0.285 177.304 177.584 0.008 0.000 1.133 174 A CA -0.716 51.324 52.037 0.005 0.000 0.836 174 A CB 0.780 19.782 19.000 0.004 0.000 1.190 174 A HN 1.117 nan 8.150 nan 0.000 0.492 175 A N 0.574 123.400 122.820 0.009 0.000 2.574 175 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 175 A C -0.794 176.796 177.584 0.010 0.000 1.062 175 A CA -0.430 51.613 52.037 0.010 0.000 0.686 175 A CB 1.039 20.047 19.000 0.013 0.000 1.285 175 A HN 0.900 nan 8.150 nan 0.000 0.403 176 E N 0.980 121.185 120.200 0.010 0.000 2.197 176 E HA 0.550 4.900 4.350 -0.000 0.000 0.281 176 E C -0.637 175.970 176.600 0.011 0.000 0.995 176 E CA -0.249 56.157 56.400 0.010 0.000 0.808 176 E CB 0.879 30.584 29.700 0.008 0.000 1.093 176 E HN 0.655 nan 8.360 nan 0.000 0.394 177 T N 1.669 116.231 114.554 0.013 0.000 3.068 177 T HA 0.512 4.862 4.350 -0.000 0.000 0.364 177 T C 0.420 175.128 174.700 0.013 0.000 1.161 177 T CA -0.436 61.673 62.100 0.014 0.000 1.155 177 T CB 1.327 70.206 68.868 0.018 0.000 1.060 177 T HN 0.382 nan 8.240 nan 0.000 0.513 178 A N 2.803 125.630 122.820 0.011 0.000 2.167 178 A HA 0.377 4.696 4.320 -0.000 0.000 0.214 178 A C 0.766 178.357 177.584 0.011 0.000 1.151 178 A CA 0.733 52.776 52.037 0.010 0.000 0.735 178 A CB -0.405 18.600 19.000 0.009 0.000 0.802 178 A HN 0.918 nan 8.150 nan 0.000 0.467 179 D N -3.831 116.577 120.400 0.012 0.000 2.677 179 D HA 0.281 4.921 4.640 -0.000 0.000 0.298 179 D C -0.473 175.836 176.300 0.015 0.000 1.250 179 D CA -0.406 53.602 54.000 0.013 0.000 0.888 179 D CB -0.174 40.633 40.800 0.011 0.000 1.397 179 D HN -0.174 nan 8.370 nan 0.000 0.461 180 D N 0.017 120.427 120.400 0.016 0.000 2.116 180 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 180 D C 1.998 178.310 176.300 0.019 0.000 0.998 180 D CA 2.611 56.622 54.000 0.019 0.000 0.836 180 D CB -0.701 40.110 40.800 0.018 0.000 0.951 180 D HN 0.520 nan 8.370 nan 0.000 0.449 181 A N 0.869 123.699 122.820 0.015 0.000 1.902 181 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 181 A C 2.336 179.929 177.584 0.015 0.000 1.181 181 A CA 2.563 54.608 52.037 0.014 0.000 0.623 181 A CB -0.752 18.254 19.000 0.010 0.000 0.818 181 A HN 0.347 nan 8.150 nan 0.000 0.443 182 S N -0.103 115.605 115.700 0.014 0.000 2.402 182 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 182 S C 1.964 176.575 174.600 0.018 0.000 1.021 182 S CA 1.135 59.343 58.200 0.014 0.000 0.974 182 S CB -0.455 62.753 63.200 0.013 0.000 0.800 182 S HN 0.626 nan 8.310 nan 0.000 0.484 183 R N 1.394 121.907 120.500 0.022 0.000 2.092 183 R HA 0.160 4.500 4.340 -0.000 0.000 0.231 183 R C 2.730 179.049 176.300 0.031 0.000 1.119 183 R CA 1.108 57.224 56.100 0.027 0.000 0.970 183 R CB -0.706 29.611 30.300 0.029 0.000 0.864 183 R HN 0.571 nan 8.270 nan 0.000 0.440 184 A N 1.291 124.130 122.820 0.031 0.000 1.930 184 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 184 A C 1.877 179.476 177.584 0.026 0.000 1.175 184 A CA 1.188 53.246 52.037 0.035 0.000 0.627 184 A CB -0.138 18.880 19.000 0.029 0.000 0.815 184 A HN 0.114 nan 8.150 nan 0.000 0.443 185 E N 0.049 120.260 120.200 0.019 0.000 2.028 185 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 185 E C 2.401 179.008 176.600 0.012 0.000 0.988 185 E CA 1.253 57.660 56.400 0.012 0.000 0.799 185 E CB -0.838 28.868 29.700 0.010 0.000 0.755 185 E HN 0.515 nan 8.360 nan 0.000 0.447 186 A N 1.174 124.004 122.820 0.016 0.000 1.997 186 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 186 A C 2.364 179.959 177.584 0.017 0.000 1.172 186 A CA 2.122 54.169 52.037 0.018 0.000 0.645 186 A CB -0.766 18.247 19.000 0.023 0.000 0.813 186 A HN 0.220 nan 8.150 nan 0.000 0.454 187 V N -3.085 116.842 119.914 0.021 0.000 3.623 187 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 187 V C 0.489 176.581 176.094 -0.004 0.000 1.248 187 V CA 0.053 62.365 62.300 0.019 0.000 1.156 187 V CB -0.860 30.987 31.823 0.040 0.000 0.870 187 V HN 0.358 nan 8.190 nan 0.000 0.453 188 K N 1.574 121.969 120.400 -0.008 0.000 2.368 188 K HA 0.451 4.771 4.320 -0.000 0.000 0.282 188 K C 1.282 177.848 176.600 -0.056 0.000 1.035 188 K CA 0.647 56.919 56.287 -0.026 0.000 0.973 188 K CB 0.744 33.235 32.500 -0.016 0.000 0.957 188 K HN 0.551 nan 8.250 nan 0.000 0.474 189 G N 1.450 110.193 108.800 -0.095 0.000 2.234 189 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 189 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 189 G C 0.271 175.006 174.900 -0.276 0.000 0.987 189 G CA 0.162 45.171 45.100 -0.151 0.000 0.625 189 G HN 0.832 nan 8.290 nan 0.000 0.532 190 A N -0.581 122.110 122.820 -0.215 0.000 2.351 190 A HA 0.692 5.012 4.320 -0.000 0.000 0.257 190 A C 0.779 178.100 177.584 -0.438 0.000 1.087 190 A CA 0.932 52.828 52.037 -0.234 0.000 0.798 190 A CB 0.310 19.269 19.000 -0.067 0.000 1.033 190 A HN 0.549 nan 8.150 nan 0.000 0.488 191 H N 0.112 118.991 119.070 -0.320 0.000 2.516 191 H HA 0.296 4.852 4.556 -0.000 0.000 0.284 191 H C -0.812 174.054 175.328 -0.770 0.000 0.999 191 H CA 0.909 56.561 56.048 -0.659 0.000 1.303 191 H CB 0.245 29.326 29.762 -1.135 0.000 1.452 191 H HN 0.543 nan 8.280 nan 0.000 0.530 192 F N 0.407 120.462 119.950 0.174 0.000 2.539 192 F HA 0.514 5.041 4.527 -0.000 0.000 0.318 192 F C -0.917 174.946 175.800 0.105 0.000 1.135 192 F CA -1.250 56.820 58.000 0.116 0.000 0.915 192 F CB 2.141 41.273 39.000 0.220 0.000 1.176 192 F HN -0.306 nan 8.300 nan 0.000 0.440 193 V N 3.766 123.744 119.914 0.107 0.000 2.487 193 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 193 V C -0.879 175.144 176.094 -0.117 0.000 1.028 193 V CA -0.869 61.469 62.300 0.063 0.000 0.860 193 V CB 1.798 33.602 31.823 -0.033 0.000 0.991 193 V HN 0.499 nan 8.190 nan 0.000 0.427 194 F N 1.959 121.891 119.950 -0.030 0.000 2.508 194 F HA 0.685 5.212 4.527 -0.000 0.000 0.325 194 F C 0.549 176.321 175.800 -0.046 0.000 1.090 194 F CA -0.643 57.312 58.000 -0.074 0.000 0.945 194 F CB 2.394 41.391 39.000 -0.005 0.000 1.156 194 F HN 0.488 nan 8.300 nan 0.000 0.463 195 T N -0.373 114.227 114.554 0.077 0.000 2.786 195 T HA 0.730 5.079 4.350 -0.000 0.000 0.283 195 T C -0.183 174.634 174.700 0.196 0.000 0.992 195 T CA -0.744 61.404 62.100 0.080 0.000 0.954 195 T CB 1.532 70.391 68.868 -0.016 0.000 0.934 195 T HN 0.773 nan 8.240 nan 0.000 0.440 196 A N 2.488 125.436 122.820 0.214 0.000 2.812 196 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 196 A C 0.838 178.489 177.584 0.112 0.000 1.014 196 A CA -0.453 51.733 52.037 0.248 0.000 1.024 196 A CB -0.273 18.851 19.000 0.207 0.000 1.162 196 A HN 1.104 nan 8.150 nan 0.000 0.511 197 G N -0.471 108.383 108.800 0.090 0.000 2.532 197 G HA2 0.577 4.536 3.960 -0.000 0.000 0.291 197 G HA3 0.577 4.536 3.960 -0.000 0.000 0.291 197 G C 0.491 175.416 174.900 0.042 0.000 1.349 197 G CA -0.023 45.108 45.100 0.052 0.000 1.038 197 G HN 0.946 nan 8.290 nan 0.000 0.518 198 A N -0.969 121.868 122.820 0.029 0.000 2.466 198 A HA 0.417 4.737 4.320 -0.000 0.000 0.238 198 A C 0.595 178.195 177.584 0.027 0.000 1.074 198 A CA -0.238 51.813 52.037 0.023 0.000 0.774 198 A CB -0.179 18.832 19.000 0.017 0.000 1.015 198 A HN 0.545 nan 8.150 nan 0.000 0.498 199 I N 0.925 121.509 120.570 0.024 0.000 2.815 199 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 199 I C 1.562 177.693 176.117 0.023 0.000 1.209 199 I CA 1.541 62.857 61.300 0.026 0.000 1.431 199 I CB 0.080 38.093 38.000 0.022 0.000 1.351 199 I HN 1.039 nan 8.210 nan 0.000 0.585 200 G N 4.844 113.659 108.800 0.025 0.000 2.198 200 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 200 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 200 G C -0.528 174.384 174.900 0.020 0.000 1.025 200 G CA 0.015 45.128 45.100 0.022 0.000 0.769 200 G HN 0.495 nan 8.290 nan 0.000 0.507 201 L N -0.027 121.208 121.223 0.021 0.000 2.381 201 L HA 0.742 5.082 4.340 -0.000 0.000 0.274 201 L C -0.053 176.829 176.870 0.020 0.000 0.988 201 L CA -1.141 53.711 54.840 0.020 0.000 0.824 201 L CB 1.708 43.779 42.059 0.021 0.000 1.263 201 L HN 0.256 nan 8.230 nan 0.000 0.410 202 E N 4.362 124.574 120.200 0.020 0.000 2.259 202 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 202 E C -0.294 176.319 176.600 0.022 0.000 1.027 202 E CA -0.247 56.165 56.400 0.020 0.000 0.838 202 E CB 0.913 30.628 29.700 0.025 0.000 1.066 202 E HN 0.865 nan 8.360 nan 0.000 0.401 203 L N 4.076 125.310 121.223 0.018 0.000 2.672 203 L HA 0.265 4.605 4.340 -0.000 0.000 0.236 203 L C -0.005 176.882 176.870 0.028 0.000 1.092 203 L CA -0.066 54.787 54.840 0.022 0.000 0.887 203 L CB 0.582 42.653 42.059 0.020 0.000 1.168 203 L HN 0.446 nan 8.230 nan 0.000 0.502 204 L N 1.257 122.499 121.223 0.032 0.000 2.529 204 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 204 L C -2.701 174.254 176.870 0.142 0.000 0.997 204 L CA -1.440 53.442 54.840 0.070 0.000 0.885 204 L CB 1.430 43.505 42.059 0.026 0.000 1.185 204 L HN -0.261 nan 8.230 nan 0.000 0.442 205 P HA 0.082 nan 4.420 nan 0.000 0.269 205 P C 0.340 177.760 177.300 0.199 0.000 1.217 205 P CA 0.019 63.195 63.100 0.127 0.000 0.783 205 P CB 0.660 32.397 31.700 0.062 0.000 0.898 206 Q N 2.144 122.011 119.800 0.113 0.000 2.096 206 Q HA -0.295 4.044 4.340 -0.000 0.000 0.208 206 Q C 1.859 177.653 176.000 -0.343 0.000 0.993 206 Q CA 2.471 58.204 55.803 -0.116 0.000 0.862 206 Q CB -0.673 27.991 28.738 -0.123 0.000 0.915 206 Q HN 0.557 nan 8.270 nan 0.000 0.416 207 A N 0.051 122.777 122.820 -0.157 0.000 2.019 207 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 207 A C 2.054 179.580 177.584 -0.097 0.000 1.164 207 A CA 1.441 53.391 52.037 -0.145 0.000 0.644 207 A CB -0.596 18.358 19.000 -0.077 0.000 0.805 207 A HN 0.515 nan 8.150 nan 0.000 0.449 208 A N -1.135 121.684 122.820 -0.002 0.000 2.206 208 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 208 A C 1.723 179.400 177.584 0.154 0.000 1.158 208 A CA 1.055 53.135 52.037 0.071 0.000 0.761 208 A CB -0.561 18.503 19.000 0.106 0.000 0.801 208 A HN 1.056 nan 8.150 nan 0.000 0.473 209 W N -2.368 118.905 121.300 -0.044 0.000 3.336 209 W HA 0.159 4.819 4.660 -0.000 0.000 0.221 209 W C 0.893 177.385 176.519 -0.044 0.000 1.086 209 W CA 0.563 57.879 57.345 -0.048 0.000 1.457 209 W CB -0.222 29.203 29.460 -0.058 0.000 0.756 209 W HN 0.283 nan 8.180 nan 0.000 0.783 210 Q N 1.587 120.943 119.800 -0.741 0.000 2.437 210 Q HA -0.061 4.279 4.340 -0.000 0.000 0.210 210 Q C 0.956 176.790 176.000 -0.276 0.000 0.972 210 Q CA 1.434 56.831 55.803 -0.675 0.000 0.903 210 Q CB -0.241 27.962 28.738 -0.891 0.000 0.967 210 Q HN 0.520 nan 8.270 nan 0.000 0.486 211 N N 0.156 118.747 118.700 -0.183 0.000 2.254 211 N HA -0.020 4.720 4.740 -0.000 0.000 0.190 211 N C -0.261 175.217 175.510 -0.053 0.000 1.107 211 N CA -0.153 52.835 53.050 -0.104 0.000 0.869 211 N CB 0.538 38.968 38.487 -0.095 0.000 0.983 211 N HN -0.001 nan 8.380 nan 0.000 0.487 212 E N 0.872 121.056 120.200 -0.026 0.000 2.003 212 E HA 0.168 4.518 4.350 -0.000 0.000 0.279 212 E C 0.358 176.952 176.600 -0.010 0.000 1.132 212 E CA -0.124 56.270 56.400 -0.010 0.000 0.888 212 E CB 0.320 30.030 29.700 0.016 0.000 1.056 212 E HN 0.038 nan 8.360 nan 0.000 0.399 213 S N 2.385 118.071 115.700 -0.023 0.000 2.374 213 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 213 S C 1.845 176.428 174.600 -0.028 0.000 1.037 213 S CA 1.570 59.760 58.200 -0.018 0.000 1.024 213 S CB -0.444 62.744 63.200 -0.019 0.000 0.861 213 S HN 0.704 nan 8.310 nan 0.000 0.456 214 S N 1.668 117.322 115.700 -0.076 0.000 2.399 214 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 214 S C 0.791 175.295 174.600 -0.161 0.000 1.022 214 S CA 0.338 58.439 58.200 -0.166 0.000 0.983 214 S CB -0.899 62.106 63.200 -0.325 0.000 0.803 214 S HN 0.463 nan 8.310 nan 0.000 0.480 215 I N 2.458 122.979 120.570 -0.083 0.000 2.742 215 I HA 0.017 4.186 4.170 -0.000 0.000 0.287 215 I C 1.320 177.470 176.117 0.055 0.000 1.186 215 I CA 0.405 61.694 61.300 -0.019 0.000 1.417 215 I CB 0.487 38.540 38.000 0.088 0.000 1.377 215 I HN 0.383 nan 8.210 nan 0.000 0.556 216 E N 5.810 126.043 120.200 0.054 0.000 2.290 216 E HA 0.323 4.672 4.350 -0.000 0.000 0.199 216 E C -0.167 176.571 176.600 0.230 0.000 0.912 216 E CA 0.456 56.948 56.400 0.154 0.000 0.924 216 E CB 0.744 30.555 29.700 0.185 0.000 0.901 216 E HN 0.498 nan 8.360 nan 0.000 0.487 217 I N 1.241 121.971 120.570 0.268 0.000 2.692 217 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 217 I C -0.942 175.191 176.117 0.026 0.000 1.200 217 I CA -1.207 60.222 61.300 0.214 0.000 1.036 217 I CB 2.447 40.634 38.000 0.311 0.000 1.258 217 I HN -0.209 nan 8.210 nan 0.000 0.421 218 V N 2.107 121.929 119.914 -0.154 0.000 2.715 218 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 218 V C -0.317 175.537 176.094 -0.400 0.000 1.054 218 V CA -0.508 61.553 62.300 -0.398 0.000 0.928 218 V CB 1.639 33.010 31.823 -0.754 0.000 1.007 218 V HN 0.860 nan 8.190 nan 0.000 0.437 219 A N 2.418 124.887 122.820 -0.585 0.000 2.398 219 A HA 0.781 5.101 4.320 -0.000 0.000 0.301 219 A C -1.399 175.878 177.584 -0.513 0.000 1.041 219 A CA -0.350 51.351 52.037 -0.561 0.000 0.711 219 A CB 1.735 20.171 19.000 -0.941 0.000 1.240 219 A HN 1.033 nan 8.150 nan 0.000 0.420 220 D N 1.032 121.191 120.400 -0.402 0.000 2.629 220 D HA 0.477 5.117 4.640 -0.000 0.000 0.250 220 D C -0.594 175.556 176.300 -0.251 0.000 1.126 220 D CA -0.186 53.637 54.000 -0.295 0.000 0.852 220 D CB 0.864 41.551 40.800 -0.189 0.000 1.335 220 D HN 0.424 nan 8.370 nan 0.000 0.518 221 Y N 1.828 122.146 120.300 0.029 0.000 2.466 221 Y HA 0.166 4.716 4.550 -0.000 0.000 0.272 221 Y C 0.808 176.719 175.900 0.019 0.000 1.169 221 Y CA -0.562 57.559 58.100 0.034 0.000 1.285 221 Y CB 0.186 38.669 38.460 0.039 0.000 1.078 221 Y HN 0.277 nan 8.280 nan 0.000 0.523 222 N N 1.173 119.949 118.700 0.126 0.000 2.439 222 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 222 N C 0.402 175.946 175.510 0.058 0.000 1.003 222 N CA 0.074 53.173 53.050 0.081 0.000 0.942 222 N CB 1.485 40.005 38.487 0.055 0.000 1.115 222 N HN 0.151 nan 8.380 nan 0.000 0.505 223 A N 3.259 126.116 122.820 0.061 0.000 2.218 223 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 223 A C 0.727 178.335 177.584 0.041 0.000 1.168 223 A CA 0.287 52.356 52.037 0.053 0.000 0.804 223 A CB -0.263 18.775 19.000 0.063 0.000 0.834 223 A HN 0.744 nan 8.150 nan 0.000 0.482 224 Q N 0.752 120.574 119.800 0.037 0.000 2.333 224 Q HA 0.401 4.741 4.340 -0.000 0.000 0.265 224 Q C -2.953 173.063 176.000 0.026 0.000 0.989 224 Q CA -2.571 53.251 55.803 0.031 0.000 0.842 224 Q CB 1.727 30.483 28.738 0.030 0.000 1.262 224 Q HN 0.040 nan 8.270 nan 0.000 0.451 225 P HA 0.028 nan 4.420 nan 0.000 0.265 225 P C -2.468 174.845 177.300 0.021 0.000 1.193 225 P CA -0.581 62.532 63.100 0.022 0.000 0.765 225 P CB 0.063 31.776 31.700 0.023 0.000 0.823 226 P HA 0.068 nan 4.420 nan 0.000 0.271 226 P C -0.228 177.083 177.300 0.018 0.000 1.216 226 P CA 0.297 63.409 63.100 0.019 0.000 0.771 226 P CB 0.555 32.267 31.700 0.019 0.000 0.864 227 L N 1.633 122.865 121.223 0.014 0.000 2.472 227 L HA 0.197 4.536 4.340 -0.000 0.000 0.260 227 L C 2.251 179.121 176.870 -0.001 0.000 1.209 227 L CA -0.114 54.730 54.840 0.006 0.000 0.817 227 L CB -0.234 41.822 42.059 -0.006 0.000 1.106 227 L HN 0.484 nan 8.230 nan 0.000 0.479 228 G N 1.838 110.632 108.800 -0.010 0.000 2.432 228 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 228 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 228 G C 0.645 175.519 174.900 -0.043 0.000 1.135 228 G CA 0.314 45.405 45.100 -0.015 0.000 0.767 228 G HN 0.405 nan 8.290 nan 0.000 0.550 229 I N 1.221 121.740 120.570 -0.086 0.000 2.362 229 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 229 I C 0.754 176.859 176.117 -0.020 0.000 0.994 229 I CA -0.921 60.297 61.300 -0.135 0.000 1.158 229 I CB 1.817 39.594 38.000 -0.371 0.000 1.315 229 I HN 0.045 nan 8.210 nan 0.000 0.451 230 G N 3.054 111.921 108.800 0.111 0.000 2.467 230 G HA2 0.442 4.401 3.960 -0.000 0.000 0.257 230 G HA3 0.442 4.401 3.960 -0.000 0.000 0.257 230 G C 0.859 175.904 174.900 0.240 0.000 1.227 230 G CA 0.438 45.625 45.100 0.146 0.000 0.835 230 G HN 1.061 nan 8.290 nan 0.000 0.556 231 G N 0.194 109.055 108.800 0.102 0.000 2.175 231 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 231 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 231 G C 0.427 175.287 174.900 -0.066 0.000 0.982 231 G CA 0.661 45.786 45.100 0.042 0.000 0.641 231 G HN 1.577 nan 8.290 nan 0.000 0.527 232 I N -3.192 117.347 120.570 -0.052 0.000 3.264 232 I HA 0.839 5.009 4.170 -0.000 0.000 0.309 232 I C -0.848 175.289 176.117 0.033 0.000 1.099 232 I CA -1.362 59.888 61.300 -0.083 0.000 0.989 232 I CB 2.080 39.980 38.000 -0.166 0.000 1.250 232 I HN -0.035 nan 8.210 nan 0.000 0.478 233 D N 0.827 121.276 120.400 0.082 0.000 2.248 233 D HA 0.445 5.085 4.640 -0.000 0.000 0.246 233 D C 0.719 177.041 176.300 0.037 0.000 1.027 233 D CA -0.365 53.673 54.000 0.064 0.000 0.853 233 D CB 2.558 43.407 40.800 0.082 0.000 1.243 233 D HN 0.761 nan 8.370 nan 0.000 0.462 234 A N 2.262 125.100 122.820 0.030 0.000 1.986 234 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 234 A C 1.864 179.469 177.584 0.036 0.000 1.171 234 A CA 2.404 54.457 52.037 0.027 0.000 0.640 234 A CB -0.790 18.230 19.000 0.034 0.000 0.811 234 A HN 0.709 nan 8.150 nan 0.000 0.451 235 T N -2.340 112.237 114.554 0.039 0.000 3.118 235 T HA 0.048 4.398 4.350 -0.000 0.000 0.260 235 T C 0.074 174.790 174.700 0.027 0.000 1.139 235 T CA 0.203 62.327 62.100 0.039 0.000 1.085 235 T CB -0.464 68.425 68.868 0.034 0.000 0.934 235 T HN 0.291 nan 8.240 nan 0.000 0.518 236 D N 2.301 122.713 120.400 0.021 0.000 2.472 236 D HA 0.168 4.808 4.640 -0.000 0.000 0.237 236 D C 0.104 176.355 176.300 -0.080 0.000 1.141 236 D CA 0.668 54.658 54.000 -0.018 0.000 0.875 236 D CB 0.601 41.415 40.800 0.024 0.000 1.192 236 D HN 0.378 nan 8.370 nan 0.000 0.450 237 K N 0.902 121.195 120.400 -0.179 0.000 2.895 237 K HA 0.373 4.693 4.320 -0.000 0.000 0.191 237 K C 0.175 176.438 176.600 -0.562 0.000 1.117 237 K CA -0.307 55.839 56.287 -0.234 0.000 0.988 237 K CB 0.214 32.735 32.500 0.035 0.000 1.181 237 K HN 0.574 nan 8.250 nan 0.000 0.598 238 G N 2.283 110.278 108.800 -1.343 0.000 2.141 238 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.242 238 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.242 238 G C -0.036 174.634 174.900 -0.383 0.000 0.982 238 G CA 0.400 44.966 45.100 -0.889 0.000 0.662 238 G HN 0.496 nan 8.290 nan 0.000 0.527 239 K N 0.901 121.113 120.400 -0.314 0.000 2.436 239 K HA 0.315 4.634 4.320 -0.000 0.000 0.275 239 K C 0.303 176.793 176.600 -0.183 0.000 0.999 239 K CA 0.075 56.238 56.287 -0.207 0.000 0.980 239 K CB 0.236 32.636 32.500 -0.167 0.000 0.919 239 K HN 0.415 nan 8.250 nan 0.000 0.484 240 E N 2.776 122.831 120.200 -0.243 0.000 2.259 240 E HA 0.120 4.470 4.350 -0.000 0.000 0.281 240 E C -1.369 175.008 176.600 -0.370 0.000 1.027 240 E CA -0.331 55.966 56.400 -0.173 0.000 0.838 240 E CB 0.773 30.408 29.700 -0.108 0.000 1.066 240 E HN 0.405 nan 8.360 nan 0.000 0.401 241 Y N 1.959 122.295 120.300 0.059 0.000 2.646 241 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 241 Y C 0.875 176.791 175.900 0.026 0.000 1.004 241 Y CA -0.054 58.080 58.100 0.058 0.000 1.301 241 Y CB 1.423 39.982 38.460 0.165 0.000 1.093 241 Y HN 0.863 nan 8.280 nan 0.000 0.530 242 G N 1.998 110.840 108.800 0.069 0.000 2.543 242 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.286 242 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.286 242 G C 1.125 176.054 174.900 0.049 0.000 1.153 242 G CA 0.068 45.192 45.100 0.040 0.000 0.968 242 G HN 1.056 nan 8.290 nan 0.000 0.544 243 G N 0.562 109.400 108.800 0.063 0.000 3.337 243 G HA2 0.503 4.463 3.960 -0.000 0.000 0.246 243 G HA3 0.503 4.463 3.960 -0.000 0.000 0.246 243 G C 0.534 175.499 174.900 0.109 0.000 1.131 243 G CA 0.900 46.040 45.100 0.068 0.000 0.773 243 G HN 0.669 nan 8.290 nan 0.000 0.544 244 K N 0.423 120.921 120.400 0.163 0.000 2.139 244 K HA 0.649 4.969 4.320 -0.000 0.000 0.243 244 K C -0.375 176.366 176.600 0.234 0.000 0.983 244 K CA -0.685 55.740 56.287 0.231 0.000 0.890 244 K CB 1.765 34.480 32.500 0.360 0.000 1.090 244 K HN -0.036 nan 8.250 nan 0.000 0.445 245 R N 0.302 120.919 120.500 0.195 0.000 2.670 245 R HA 0.568 4.907 4.340 -0.000 0.000 0.289 245 R C -1.096 175.221 176.300 0.028 0.000 0.965 245 R CA -0.844 55.314 56.100 0.096 0.000 0.899 245 R CB 2.096 32.419 30.300 0.038 0.000 1.173 245 R HN 0.683 nan 8.270 nan 0.000 0.456 246 A N 2.673 125.461 122.820 -0.053 0.000 2.355 246 A HA 0.765 5.085 4.320 -0.000 0.000 0.324 246 A C -1.273 176.052 177.584 -0.431 0.000 1.117 246 A CA -0.554 51.385 52.037 -0.164 0.000 0.785 246 A CB 0.822 19.783 19.000 -0.065 0.000 1.254 246 A HN 0.607 nan 8.150 nan 0.000 0.453 247 F N 1.408 121.268 119.950 -0.150 0.000 2.434 247 F HA 0.522 5.049 4.527 -0.000 0.000 0.355 247 F C 0.995 176.695 175.800 -0.167 0.000 1.115 247 F CA -0.224 57.694 58.000 -0.136 0.000 1.010 247 F CB 2.100 40.991 39.000 -0.181 0.000 1.234 247 F HN 0.767 nan 8.300 nan 0.000 0.439 248 G N 0.920 109.727 108.800 0.011 0.000 2.562 248 G HA2 0.442 4.401 3.960 -0.000 0.000 0.275 248 G HA3 0.442 4.401 3.960 -0.000 0.000 0.275 248 G C 0.823 175.737 174.900 0.023 0.000 1.196 248 G CA -0.178 44.914 45.100 -0.012 0.000 0.908 248 G HN 0.802 nan 8.290 nan 0.000 0.524 249 A N 0.136 122.967 122.820 0.019 0.000 2.024 249 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 249 A C 2.278 179.921 177.584 0.098 0.000 1.164 249 A CA 1.153 53.232 52.037 0.069 0.000 0.643 249 A CB -0.314 18.735 19.000 0.082 0.000 0.806 249 A HN 0.515 nan 8.150 nan 0.000 0.451 250 L N -1.325 119.946 121.223 0.080 0.000 2.162 250 L HA 0.012 4.351 4.340 -0.000 0.000 0.205 250 L C 2.813 179.741 176.870 0.096 0.000 1.086 250 L CA 0.760 55.652 54.840 0.086 0.000 0.778 250 L CB -0.727 41.373 42.059 0.068 0.000 0.928 250 L HN 0.460 nan 8.230 nan 0.000 0.446 251 G N 0.640 109.499 108.800 0.098 0.000 2.418 251 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.217 251 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.217 251 G C 1.585 176.578 174.900 0.155 0.000 1.158 251 G CA 0.696 45.870 45.100 0.124 0.000 0.771 251 G HN 0.252 nan 8.290 nan 0.000 0.545 252 I N 1.188 121.853 120.570 0.159 0.000 2.252 252 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 252 I C 3.076 179.287 176.117 0.155 0.000 1.102 252 I CA 0.903 62.296 61.300 0.154 0.000 1.385 252 I CB -0.465 37.628 38.000 0.155 0.000 1.064 252 I HN 0.250 nan 8.210 nan 0.000 0.414 253 G N 0.577 109.468 108.800 0.152 0.000 2.450 253 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 253 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 253 G C 1.698 176.682 174.900 0.140 0.000 1.130 253 G CA 0.847 46.039 45.100 0.153 0.000 0.760 253 G HN 0.504 nan 8.290 nan 0.000 0.557 254 G N 0.712 109.583 108.800 0.118 0.000 2.408 254 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 254 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 254 G C 1.708 176.666 174.900 0.097 0.000 1.150 254 G CA 1.014 46.172 45.100 0.097 0.000 0.776 254 G HN 0.423 nan 8.290 nan 0.000 0.542 255 L N 0.798 122.083 121.223 0.104 0.000 2.072 255 L HA 0.128 4.467 4.340 -0.000 0.000 0.205 255 L C 2.544 179.481 176.870 0.111 0.000 1.079 255 L CA 2.146 57.043 54.840 0.095 0.000 0.752 255 L CB -0.451 41.661 42.059 0.088 0.000 0.906 255 L HN 0.121 nan 8.230 nan 0.000 0.436 256 K N -0.231 120.250 120.400 0.135 0.000 2.063 256 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 256 K C 2.128 178.846 176.600 0.197 0.000 1.048 256 K CA 2.001 58.385 56.287 0.162 0.000 0.928 256 K CB -0.607 31.995 32.500 0.171 0.000 0.713 256 K HN 0.366 nan 8.250 nan 0.000 0.442 257 L N 1.795 123.123 121.223 0.174 0.000 2.056 257 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 257 L C 2.183 179.106 176.870 0.089 0.000 1.078 257 L CA 1.823 56.748 54.840 0.143 0.000 0.749 257 L CB -0.390 41.724 42.059 0.093 0.000 0.901 257 L HN 0.109 nan 8.230 nan 0.000 0.433 258 K N -1.089 119.356 120.400 0.076 0.000 2.097 258 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 258 K C 1.964 178.607 176.600 0.072 0.000 1.050 258 K CA 1.462 57.781 56.287 0.053 0.000 0.938 258 K CB -0.339 32.188 32.500 0.047 0.000 0.718 258 K HN 0.227 nan 8.250 nan 0.000 0.442 259 L N 0.307 121.592 121.223 0.105 0.000 2.056 259 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 259 L C 2.255 179.224 176.870 0.164 0.000 1.078 259 L CA 1.787 56.697 54.840 0.117 0.000 0.749 259 L CB -0.519 41.612 42.059 0.120 0.000 0.901 259 L HN 0.238 nan 8.230 nan 0.000 0.433 260 H N -0.597 118.515 119.070 0.070 0.000 2.319 260 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 260 H C 2.386 177.718 175.328 0.007 0.000 1.092 260 H CA 1.637 57.727 56.048 0.070 0.000 1.302 260 H CB 0.154 29.986 29.762 0.117 0.000 1.373 260 H HN 0.278 nan 8.280 nan 0.000 0.497 261 R N 0.206 120.746 120.500 0.067 0.000 2.094 261 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 261 R C 2.651 178.954 176.300 0.004 0.000 1.137 261 R CA 1.237 57.320 56.100 -0.029 0.000 0.943 261 R CB -0.454 29.818 30.300 -0.047 0.000 0.850 261 R HN 0.362 nan 8.270 nan 0.000 0.433 262 A N 0.661 123.496 122.820 0.025 0.000 1.940 262 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 262 A C 2.449 180.016 177.584 -0.028 0.000 1.176 262 A CA 1.656 53.701 52.037 0.013 0.000 0.631 262 A CB -0.869 18.152 19.000 0.035 0.000 0.814 262 A HN 0.503 nan 8.150 nan 0.000 0.446 263 C N -0.497 118.787 119.300 -0.026 0.000 2.429 263 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 263 C C 2.527 177.326 174.990 -0.317 0.000 1.262 263 C CA 0.748 59.641 59.018 -0.208 0.000 1.733 263 C CB -1.121 26.563 27.740 -0.093 0.000 2.010 263 C HN 0.590 nan 8.230 nan 0.000 0.483 264 I N 1.813 122.312 120.570 -0.118 0.000 2.163 264 I HA -0.209 3.960 4.170 -0.000 0.000 0.243 264 I C 2.790 178.850 176.117 -0.094 0.000 1.085 264 I CA 2.101 63.331 61.300 -0.118 0.000 1.347 264 I CB -1.716 36.260 38.000 -0.040 0.000 1.044 264 I HN 0.286 nan 8.210 nan 0.000 0.408 265 A N 0.588 123.396 122.820 -0.019 0.000 1.940 265 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 265 A C 2.244 179.831 177.584 0.006 0.000 1.176 265 A CA 1.390 53.468 52.037 0.068 0.000 0.631 265 A CB -0.404 18.618 19.000 0.036 0.000 0.814 265 A HN 0.268 nan 8.150 nan 0.000 0.446 266 K N -0.134 120.180 120.400 -0.143 0.000 2.209 266 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 266 K C 1.745 178.207 176.600 -0.231 0.000 1.048 266 K CA 0.845 57.031 56.287 -0.168 0.000 0.940 266 K CB -0.529 31.811 32.500 -0.267 0.000 0.729 266 K HN 0.586 nan 8.250 nan 0.000 0.451 267 L N -0.449 120.513 121.223 -0.435 0.000 2.191 267 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 267 L C 1.649 178.253 176.870 -0.443 0.000 1.103 267 L CA 1.170 55.713 54.840 -0.494 0.000 0.769 267 L CB -0.364 41.255 42.059 -0.734 0.000 0.908 267 L HN 0.047 nan 8.230 nan 0.000 0.438 268 F N -0.705 119.220 119.950 -0.042 0.000 2.693 268 F HA 0.062 4.589 4.527 -0.000 0.000 0.303 268 F C 1.850 177.645 175.800 -0.009 0.000 1.097 268 F CA -0.016 57.972 58.000 -0.020 0.000 1.330 268 F CB 0.027 39.010 39.000 -0.029 0.000 1.067 268 F HN 0.038 nan 8.300 nan 0.000 0.565 269 E N -0.049 120.218 120.200 0.112 0.000 2.479 269 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 269 E C 0.563 177.201 176.600 0.064 0.000 1.049 269 E CA 0.192 56.644 56.400 0.086 0.000 0.870 269 E CB 0.356 30.101 29.700 0.074 0.000 0.944 269 E HN 0.283 nan 8.360 nan 0.000 0.492 270 S N -0.826 114.906 115.700 0.054 0.000 2.611 270 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 270 S C -0.073 174.528 174.600 0.002 0.000 1.156 270 S CA -0.497 57.721 58.200 0.029 0.000 0.817 270 S CB 1.288 64.511 63.200 0.038 0.000 1.122 270 S HN -0.021 nan 8.310 nan 0.000 0.466 271 S N -0.577 115.102 115.700 -0.036 0.000 2.602 271 S HA 0.403 4.873 4.470 -0.000 0.000 0.240 271 S C 0.087 174.603 174.600 -0.140 0.000 0.992 271 S CA -0.382 57.765 58.200 -0.088 0.000 0.971 271 S CB -0.525 62.605 63.200 -0.118 0.000 0.855 271 S HN 0.741 nan 8.310 nan 0.000 0.481 272 E N 0.927 121.081 120.200 -0.078 0.000 2.759 272 E HA 0.229 4.579 4.350 -0.000 0.000 0.220 272 E C 0.695 177.292 176.600 -0.004 0.000 0.974 272 E CA -0.466 55.881 56.400 -0.087 0.000 1.148 272 E CB 0.756 30.412 29.700 -0.073 0.000 1.059 272 E HN 0.510 nan 8.360 nan 0.000 0.493 273 G N 1.132 109.978 108.800 0.078 0.000 2.483 273 G HA2 0.335 4.295 3.960 -0.000 0.000 0.248 273 G HA3 0.335 4.295 3.960 -0.000 0.000 0.248 273 G C -0.158 174.883 174.900 0.236 0.000 1.248 273 G CA -0.114 45.107 45.100 0.202 0.000 0.838 273 G HN 0.013 nan 8.290 nan 0.000 0.566 274 V N 2.594 122.600 119.914 0.154 0.000 2.398 274 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 274 V C -1.098 175.075 176.094 0.132 0.000 1.014 274 V CA -0.631 61.812 62.300 0.238 0.000 0.838 274 V CB 0.981 32.889 31.823 0.142 0.000 1.018 274 V HN 0.607 nan 8.190 nan 0.000 0.432 275 F N 3.440 123.513 119.950 0.206 0.000 2.329 275 F HA 0.509 5.036 4.527 -0.000 0.000 0.362 275 F C 0.566 176.379 175.800 0.021 0.000 1.113 275 F CA -0.250 57.813 58.000 0.104 0.000 1.212 275 F CB 0.570 39.608 39.000 0.064 0.000 1.509 275 F HN 0.466 nan 8.300 nan 0.000 0.546 276 D N 1.062 121.520 120.400 0.096 0.000 2.624 276 D HA 0.546 5.186 4.640 -0.000 0.000 0.257 276 D C 1.504 177.835 176.300 0.052 0.000 1.167 276 D CA 0.023 54.018 54.000 -0.009 0.000 1.086 276 D CB 1.462 42.301 40.800 0.064 0.000 1.210 276 D HN 0.297 nan 8.370 nan 0.000 0.631 277 A N 0.210 123.088 122.820 0.097 0.000 1.869 277 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 277 A C 1.884 179.534 177.584 0.110 0.000 1.203 277 A CA 2.603 54.699 52.037 0.098 0.000 0.638 277 A CB -0.982 18.096 19.000 0.130 0.000 0.831 277 A HN 0.652 nan 8.150 nan 0.000 0.450 278 E N -0.302 119.994 120.200 0.160 0.000 2.058 278 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 278 E C 2.110 178.756 176.600 0.076 0.000 0.997 278 E CA 1.395 57.875 56.400 0.134 0.000 0.801 278 E CB -0.190 29.589 29.700 0.131 0.000 0.746 278 E HN 0.552 nan 8.360 nan 0.000 0.450 279 E N 0.325 120.505 120.200 -0.034 0.000 2.106 279 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 279 E C 2.197 178.765 176.600 -0.054 0.000 0.984 279 E CA 0.675 56.958 56.400 -0.195 0.000 0.806 279 E CB -0.142 29.190 29.700 -0.612 0.000 0.750 279 E HN 0.346 nan 8.360 nan 0.000 0.458 280 I N 0.176 120.799 120.570 0.088 0.000 2.226 280 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 280 I C 2.408 178.621 176.117 0.161 0.000 1.100 280 I CA 1.019 62.442 61.300 0.205 0.000 1.374 280 I CB -0.311 37.796 38.000 0.179 0.000 1.057 280 I HN 0.074 nan 8.210 nan 0.000 0.413 281 Y N 2.073 122.379 120.300 0.010 0.000 2.224 281 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 281 Y C 2.394 178.291 175.900 -0.004 0.000 1.146 281 Y CA 1.495 59.588 58.100 -0.013 0.000 1.182 281 Y CB -0.272 38.159 38.460 -0.049 0.000 0.983 281 Y HN 0.008 nan 8.280 nan 0.000 0.524 282 K N -0.656 119.694 120.400 -0.084 0.000 2.057 282 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 282 K C 1.939 178.458 176.600 -0.134 0.000 1.049 282 K CA 1.474 57.660 56.287 -0.168 0.000 0.931 282 K CB -0.462 31.994 32.500 -0.073 0.000 0.714 282 K HN 0.267 nan 8.250 nan 0.000 0.440 283 L N 0.982 122.191 121.223 -0.025 0.000 2.093 283 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 283 L C 2.135 178.993 176.870 -0.019 0.000 1.085 283 L CA 1.588 56.444 54.840 0.027 0.000 0.755 283 L CB -0.661 41.488 42.059 0.149 0.000 0.904 283 L HN 0.099 nan 8.230 nan 0.000 0.435 284 A N -0.502 122.292 122.820 -0.043 0.000 1.908 284 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 284 A C 2.313 179.817 177.584 -0.133 0.000 1.181 284 A CA 1.962 53.971 52.037 -0.047 0.000 0.627 284 A CB -0.497 18.510 19.000 0.011 0.000 0.818 284 A HN 0.515 nan 8.150 nan 0.000 0.445 285 K N -0.396 119.830 120.400 -0.290 0.000 2.148 285 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 285 K C 1.846 178.367 176.600 -0.132 0.000 1.050 285 K CA 1.465 57.594 56.287 -0.263 0.000 0.942 285 K CB -0.144 32.123 32.500 -0.389 0.000 0.724 285 K HN 0.627 nan 8.250 nan 0.000 0.446 286 E N 0.332 120.473 120.200 -0.100 0.000 2.150 286 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 286 E C 1.807 178.392 176.600 -0.026 0.000 0.985 286 E CA 1.016 57.387 56.400 -0.049 0.000 0.814 286 E CB 0.075 29.759 29.700 -0.025 0.000 0.752 286 E HN 0.308 nan 8.360 nan 0.000 0.466 287 M N 0.255 119.842 119.600 -0.021 0.000 2.501 287 M HA 0.158 4.638 4.480 -0.000 0.000 0.261 287 M C 1.235 177.538 176.300 0.005 0.000 1.129 287 M CA -0.187 55.114 55.300 0.001 0.000 1.126 287 M CB 0.245 32.856 32.600 0.018 0.000 1.359 287 M HN -0.055 nan 8.290 nan 0.000 0.471 288 A N 0.000 122.814 122.820 -0.010 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.037 52.037 0.001 0.000 0.836 288 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486