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 1lua_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 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 K N 1.291 121.707 120.400 0.026 0.000 2.270 3 K HA 0.260 4.580 4.320 0.000 0.000 0.276 3 K C -0.500 176.077 176.600 -0.038 0.000 1.023 3 K CA -0.248 56.043 56.287 0.007 0.000 0.955 3 K CB 0.479 33.046 32.500 0.112 0.000 0.975 3 K HN 0.338 nan 8.250 nan 0.000 0.471 4 K N 3.760 124.033 120.400 -0.212 0.000 2.315 4 K HA 0.147 4.467 4.320 0.000 0.000 0.291 4 K C -0.497 175.934 176.600 -0.281 0.000 1.074 4 K CA 0.006 55.994 56.287 -0.498 0.000 0.936 4 K CB 0.154 31.918 32.500 -1.227 0.000 1.049 4 K HN 0.280 nan 8.250 nan 0.000 0.471 5 L N 4.875 126.138 121.223 0.068 0.000 2.272 5 L HA 0.377 4.717 4.340 0.000 0.000 0.289 5 L C -0.519 176.462 176.870 0.184 0.000 1.032 5 L CA -1.034 53.859 54.840 0.089 0.000 0.810 5 L CB 0.676 42.808 42.059 0.121 0.000 1.205 5 L HN 0.386 nan 8.230 nan 0.000 0.422 6 L N 3.641 124.864 121.223 0.000 0.000 2.295 6 L HA 0.544 4.884 4.340 0.000 0.000 0.285 6 L C -1.061 175.615 176.870 -0.323 0.000 1.035 6 L CA 0.232 55.074 54.840 0.003 0.000 0.806 6 L CB 0.983 43.056 42.059 0.022 0.000 1.214 6 L HN 0.217 nan 8.230 nan 0.000 0.426 7 F N 3.850 123.765 119.950 -0.058 0.000 2.388 7 F HA 0.410 4.937 4.527 0.000 0.000 0.358 7 F C 0.270 175.828 175.800 -0.402 0.000 1.122 7 F CA -0.266 57.627 58.000 -0.177 0.000 1.056 7 F CB 1.308 40.182 39.000 -0.210 0.000 1.155 7 F HN 0.475 nan 8.300 nan 0.000 0.461 8 Q N 5.375 125.132 119.800 -0.072 0.000 2.331 8 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 8 Q C -1.616 174.529 176.000 0.242 0.000 0.957 8 Q CA -0.238 55.601 55.803 0.060 0.000 0.923 8 Q CB 0.632 29.431 28.738 0.102 0.000 1.212 8 Q HN 0.642 nan 8.270 nan 0.000 0.443 9 F N 3.397 123.520 119.950 0.289 0.000 2.347 9 F HA 0.287 4.814 4.527 0.000 0.000 0.366 9 F C 0.264 176.178 175.800 0.191 0.000 1.107 9 F CA -1.102 57.033 58.000 0.225 0.000 1.058 9 F CB 1.195 40.302 39.000 0.177 0.000 1.236 9 F HN 0.462 nan 8.300 nan 0.000 0.456 10 D N 2.183 122.807 120.400 0.372 0.000 2.192 10 D HA 0.113 4.754 4.640 0.000 0.000 0.246 10 D C 0.937 177.355 176.300 0.196 0.000 1.042 10 D CA -0.219 53.929 54.000 0.248 0.000 0.847 10 D CB 2.179 43.111 40.800 0.219 0.000 1.186 10 D HN 0.586 nan 8.370 nan 0.000 0.461 11 T N -0.133 114.504 114.554 0.139 0.000 3.085 11 T HA 0.013 4.363 4.350 0.000 0.000 0.263 11 T C 0.591 175.345 174.700 0.089 0.000 1.127 11 T CA 0.126 62.288 62.100 0.103 0.000 1.103 11 T CB 0.225 69.134 68.868 0.068 0.000 0.921 11 T HN 0.237 nan 8.240 nan 0.000 0.510 12 D N 0.866 121.323 120.400 0.094 0.000 2.451 12 D HA 0.558 5.198 4.640 0.000 0.000 0.259 12 D C 1.657 178.008 176.300 0.086 0.000 1.201 12 D CA 0.054 54.100 54.000 0.078 0.000 1.028 12 D CB 0.966 41.809 40.800 0.072 0.000 1.095 12 D HN 0.173 nan 8.370 nan 0.000 0.539 13 A N -0.055 122.807 122.820 0.070 0.000 1.908 13 A HA -0.072 4.248 4.320 0.000 0.000 0.218 13 A C 1.131 178.760 177.584 0.076 0.000 1.181 13 A CA 1.996 54.074 52.037 0.068 0.000 0.627 13 A CB -0.535 18.497 19.000 0.053 0.000 0.818 13 A HN 0.616 nan 8.150 nan 0.000 0.445 14 T N -4.463 110.136 114.554 0.075 0.000 2.906 14 T HA 0.616 4.966 4.350 0.000 0.000 0.295 14 T C -3.396 171.358 174.700 0.089 0.000 1.075 14 T CA -2.169 59.975 62.100 0.073 0.000 1.005 14 T CB 1.888 70.788 68.868 0.054 0.000 1.136 14 T HN -0.060 nan 8.240 nan 0.000 0.498 15 P HA 0.293 nan 4.420 nan 0.000 0.271 15 P C -0.136 177.226 177.300 0.103 0.000 1.216 15 P CA -0.321 62.847 63.100 0.112 0.000 0.776 15 P CB 0.536 32.295 31.700 0.098 0.000 0.881 16 S N 2.122 117.900 115.700 0.130 0.000 2.544 16 S HA 0.004 4.475 4.470 0.000 0.000 0.290 16 S C 1.421 176.096 174.600 0.124 0.000 1.276 16 S CA -0.423 57.860 58.200 0.137 0.000 1.075 16 S CB -0.203 63.105 63.200 0.181 0.000 0.849 16 S HN 0.186 nan 8.310 nan 0.000 0.494 17 V N 6.703 126.688 119.914 0.118 0.000 2.427 17 V HA -0.089 4.031 4.120 0.000 0.000 0.248 17 V C 1.739 177.894 176.094 0.101 0.000 1.051 17 V CA 2.073 64.426 62.300 0.088 0.000 1.048 17 V CB -1.086 30.783 31.823 0.075 0.000 0.666 17 V HN 0.976 nan 8.190 nan 0.000 0.456 18 F N 1.401 121.356 119.950 0.008 0.000 2.095 18 F HA -0.250 4.277 4.527 0.000 0.000 0.298 18 F C 2.235 178.001 175.800 -0.058 0.000 1.104 18 F CA 2.108 60.105 58.000 -0.005 0.000 1.232 18 F CB -0.113 38.908 39.000 0.035 0.000 0.987 18 F HN 0.225 nan 8.300 nan 0.000 0.475 19 D N -0.211 120.363 120.400 0.290 0.000 2.219 19 D HA -0.125 4.515 4.640 0.000 0.000 0.205 19 D C 2.462 178.631 176.300 -0.218 0.000 0.970 19 D CA 1.149 55.177 54.000 0.047 0.000 0.851 19 D CB -0.371 40.459 40.800 0.050 0.000 0.943 19 D HN 0.235 nan 8.370 nan 0.000 0.488 20 V N 0.560 120.395 119.914 -0.132 0.000 2.307 20 V HA -0.187 3.934 4.120 0.000 0.000 0.245 20 V C 2.660 178.651 176.094 -0.171 0.000 1.045 20 V CA 0.958 63.148 62.300 -0.184 0.000 1.024 20 V CB -0.435 31.360 31.823 -0.047 0.000 0.651 20 V HN 0.047 nan 8.190 nan 0.000 0.449 21 V N -0.123 119.714 119.914 -0.127 0.000 2.295 21 V HA -0.228 3.892 4.120 0.000 0.000 0.246 21 V C 2.441 178.406 176.094 -0.215 0.000 1.049 21 V CA 2.002 64.231 62.300 -0.119 0.000 1.024 21 V CB -0.521 31.180 31.823 -0.204 0.000 0.648 21 V HN 0.407 nan 8.190 nan 0.000 0.447 22 V N 0.965 120.647 119.914 -0.386 0.000 2.407 22 V HA -0.179 3.941 4.120 0.000 0.000 0.248 22 V C 2.613 178.477 176.094 -0.382 0.000 1.055 22 V CA 2.072 64.093 62.300 -0.465 0.000 1.049 22 V CB -1.415 29.937 31.823 -0.786 0.000 0.662 22 V HN 0.623 nan 8.190 nan 0.000 0.455 23 G N -1.554 107.005 108.800 -0.402 0.000 2.422 23 G HA2 -0.260 3.701 3.960 0.000 0.000 0.218 23 G HA3 -0.260 3.701 3.960 0.000 0.000 0.218 23 G C 1.490 176.223 174.900 -0.279 0.000 1.146 23 G CA 0.815 45.693 45.100 -0.369 0.000 0.769 23 G HN 0.545 nan 8.290 nan 0.000 0.547 24 Y N 0.671 120.867 120.300 -0.174 0.000 2.263 24 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 24 Y C 2.527 178.340 175.900 -0.145 0.000 1.130 24 Y CA 0.841 58.849 58.100 -0.154 0.000 1.179 24 Y CB 0.234 38.601 38.460 -0.154 0.000 0.998 24 Y HN 0.113 nan 8.280 nan 0.000 0.532 25 D N -0.792 119.603 120.400 -0.008 0.000 2.312 25 D HA -0.075 4.565 4.640 0.000 0.000 0.211 25 D C 2.037 178.303 176.300 -0.057 0.000 0.964 25 D CA 0.984 54.953 54.000 -0.052 0.000 0.877 25 D CB -0.305 40.438 40.800 -0.094 0.000 0.924 25 D HN 0.409 nan 8.370 nan 0.000 0.515 26 G N -0.829 107.931 108.800 -0.066 0.000 2.985 26 G HA2 0.280 4.240 3.960 0.000 0.000 0.209 26 G HA3 0.280 4.240 3.960 0.000 0.000 0.209 26 G C 1.176 176.077 174.900 0.002 0.000 1.165 26 G CA 0.417 45.495 45.100 -0.037 0.000 0.776 26 G HN 0.383 nan 8.290 nan 0.000 0.541 27 G N -1.415 107.375 108.800 -0.016 0.000 2.184 27 G HA2 0.162 4.123 3.960 0.000 0.000 0.206 27 G HA3 0.162 4.123 3.960 0.000 0.000 0.206 27 G C 0.514 175.336 174.900 -0.131 0.000 0.995 27 G CA 0.075 45.147 45.100 -0.046 0.000 0.651 27 G HN 1.227 nan 8.290 nan 0.000 0.511 28 A N 0.281 123.048 122.820 -0.089 0.000 2.462 28 A HA 0.538 4.858 4.320 0.000 0.000 0.243 28 A C 1.135 178.624 177.584 -0.158 0.000 1.076 28 A CA 0.889 52.802 52.037 -0.207 0.000 0.773 28 A CB 0.329 19.239 19.000 -0.150 0.000 1.010 28 A HN 0.163 nan 8.150 nan 0.000 0.493 29 D N -0.144 120.095 120.400 -0.268 0.000 2.271 29 D HA 0.081 4.721 4.640 0.000 0.000 0.206 29 D C -0.186 175.812 176.300 -0.503 0.000 0.967 29 D CA 1.487 55.298 54.000 -0.315 0.000 0.867 29 D CB 0.097 40.718 40.800 -0.298 0.000 0.960 29 D HN 0.754 nan 8.370 nan 0.000 0.509 30 H N -1.335 117.753 119.070 0.030 0.000 3.029 30 H HA 0.463 5.019 4.556 0.000 0.000 0.358 30 H C -0.786 174.454 175.328 -0.146 0.000 1.129 30 H CA -0.502 55.583 56.048 0.062 0.000 1.230 30 H CB 2.191 31.937 29.762 -0.026 0.000 1.827 30 H HN -0.222 nan 8.280 nan 0.000 0.530 31 I N 2.502 123.028 120.570 -0.073 0.000 2.418 31 I HA 0.290 4.461 4.170 0.000 0.000 0.287 31 I C -0.541 175.467 176.117 -0.181 0.000 1.008 31 I CA -0.441 60.683 61.300 -0.292 0.000 1.104 31 I CB 1.987 39.652 38.000 -0.558 0.000 1.264 31 I HN 0.548 nan 8.210 nan 0.000 0.438 32 T N 4.609 118.993 114.554 -0.282 0.000 2.772 32 T HA 0.504 4.854 4.350 0.000 0.000 0.288 32 T C 0.195 174.873 174.700 -0.038 0.000 0.994 32 T CA -0.607 61.395 62.100 -0.164 0.000 0.951 32 T CB 1.430 70.206 68.868 -0.154 0.000 0.933 32 T HN 0.759 nan 8.240 nan 0.000 0.447 33 G N 2.055 110.805 108.800 -0.083 0.000 2.388 33 G HA2 0.639 4.599 3.960 0.000 0.000 0.330 33 G HA3 0.639 4.599 3.960 0.000 0.000 0.330 33 G C -1.641 173.171 174.900 -0.146 0.000 1.142 33 G CA -0.474 44.632 45.100 0.010 0.000 0.908 33 G HN 0.571 nan 8.290 nan 0.000 0.473 34 Y N -0.079 120.313 120.300 0.152 0.000 2.425 34 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 34 Y C 0.802 176.795 175.900 0.155 0.000 0.969 34 Y CA -0.484 57.686 58.100 0.116 0.000 1.052 34 Y CB 2.562 41.023 38.460 0.002 0.000 1.215 34 Y HN 0.779 nan 8.280 nan 0.000 0.451 35 G N 0.615 109.560 108.800 0.242 0.000 2.601 35 G HA2 0.315 4.276 3.960 0.000 0.000 0.317 35 G HA3 0.315 4.276 3.960 0.000 0.000 0.317 35 G C -0.308 174.715 174.900 0.205 0.000 1.246 35 G CA -1.004 44.214 45.100 0.197 0.000 1.012 35 G HN 0.780 nan 8.290 nan 0.000 0.494 36 N N -1.759 117.032 118.700 0.152 0.000 2.708 36 N HA -0.165 4.575 4.740 0.000 0.000 0.249 36 N C 0.213 175.803 175.510 0.135 0.000 1.097 36 N CA 0.806 53.931 53.050 0.125 0.000 0.710 36 N CB -1.349 37.205 38.487 0.112 0.000 1.032 36 N HN 0.317 nan 8.380 nan 0.000 0.551 37 V N 0.767 120.777 119.914 0.161 0.000 2.614 37 V HA 0.403 4.523 4.120 0.000 0.000 0.291 37 V C 1.204 177.329 176.094 0.052 0.000 1.049 37 V CA 0.239 62.618 62.300 0.131 0.000 1.038 37 V CB 1.547 33.467 31.823 0.163 0.000 0.980 37 V HN 0.455 nan 8.190 nan 0.000 0.481 38 T N 2.180 116.726 114.554 -0.015 0.000 2.887 38 T HA 0.496 4.846 4.350 0.000 0.000 0.292 38 T C -2.367 172.289 174.700 -0.074 0.000 1.087 38 T CA -2.071 60.009 62.100 -0.032 0.000 1.009 38 T CB 2.159 71.004 68.868 -0.039 0.000 1.203 38 T HN 0.306 nan 8.240 nan 0.000 0.518 39 P HA 0.033 nan 4.420 nan 0.000 0.222 39 P C 0.267 177.498 177.300 -0.115 0.000 1.147 39 P CA 0.984 64.036 63.100 -0.081 0.000 0.790 39 P CB -0.049 31.616 31.700 -0.059 0.000 0.780 40 D N -0.871 119.461 120.400 -0.113 0.000 2.162 40 D HA -0.114 4.526 4.640 0.000 0.000 0.205 40 D C 1.473 177.657 176.300 -0.194 0.000 0.964 40 D CA 0.998 54.920 54.000 -0.130 0.000 0.847 40 D CB -0.757 39.983 40.800 -0.100 0.000 0.988 40 D HN 0.259 nan 8.370 nan 0.000 0.480 41 N N 0.456 119.012 118.700 -0.241 0.000 2.353 41 N HA -0.050 4.690 4.740 0.000 0.000 0.185 41 N C 1.341 176.451 175.510 -0.667 0.000 1.098 41 N CA 0.063 52.868 53.050 -0.408 0.000 0.872 41 N CB -0.197 38.060 38.487 -0.383 0.000 0.970 41 N HN 0.111 nan 8.380 nan 0.000 0.467 42 V N 0.357 119.990 119.914 -0.468 0.000 2.667 42 V HA 0.045 4.165 4.120 0.000 0.000 0.252 42 V C 2.058 177.913 176.094 -0.398 0.000 1.065 42 V CA 1.785 63.790 62.300 -0.493 0.000 1.083 42 V CB -0.993 30.635 31.823 -0.326 0.000 0.692 42 V HN 0.442 nan 8.190 nan 0.000 0.468 43 G N -0.257 108.359 108.800 -0.306 0.000 2.476 43 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 43 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 43 G C 1.746 176.533 174.900 -0.189 0.000 1.164 43 G CA 1.055 46.028 45.100 -0.211 0.000 0.768 43 G HN 0.704 nan 8.290 nan 0.000 0.560 44 A N -0.149 122.511 122.820 -0.267 0.000 1.969 44 A HA 0.074 4.394 4.320 0.000 0.000 0.218 44 A C 2.168 179.685 177.584 -0.111 0.000 1.169 44 A CA 1.279 53.205 52.037 -0.185 0.000 0.635 44 A CB -0.553 18.307 19.000 -0.234 0.000 0.810 44 A HN 0.548 nan 8.150 nan 0.000 0.445 45 Y N -0.642 119.496 120.300 -0.270 0.000 2.145 45 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 45 Y C 2.580 178.373 175.900 -0.178 0.000 1.145 45 Y CA 0.775 58.675 58.100 -0.334 0.000 1.148 45 Y CB -0.256 37.772 38.460 -0.720 0.000 0.981 45 Y HN 0.125 nan 8.280 nan 0.000 0.507 46 V N 0.321 120.248 119.914 0.020 0.000 2.407 46 V HA -0.300 3.820 4.120 0.000 0.000 0.248 46 V C 1.601 177.682 176.094 -0.022 0.000 1.055 46 V CA 1.971 64.300 62.300 0.048 0.000 1.049 46 V CB -0.581 31.227 31.823 -0.025 0.000 0.662 46 V HN 0.418 nan 8.190 nan 0.000 0.455 47 D N 0.915 121.291 120.400 -0.040 0.000 2.133 47 D HA -0.152 4.488 4.640 0.000 0.000 0.195 47 D C 2.210 178.491 176.300 -0.032 0.000 0.997 47 D CA 1.698 55.663 54.000 -0.058 0.000 0.840 47 D CB -0.655 40.232 40.800 0.145 0.000 0.947 47 D HN 0.494 nan 8.370 nan 0.000 0.452 48 G N -0.004 108.792 108.800 -0.007 0.000 2.470 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 48 G C 1.635 176.477 174.900 -0.098 0.000 1.121 48 G CA 1.668 46.752 45.100 -0.028 0.000 0.766 48 G HN 0.454 nan 8.290 nan 0.000 0.553 49 T N -1.133 113.341 114.554 -0.133 0.000 3.057 49 T HA 0.148 4.498 4.350 0.000 0.000 0.254 49 T C 2.188 176.874 174.700 -0.024 0.000 1.094 49 T CA 0.711 62.755 62.100 -0.093 0.000 1.088 49 T CB -0.133 68.704 68.868 -0.052 0.000 0.934 49 T HN 0.490 nan 8.240 nan 0.000 0.497 50 I N -3.596 116.909 120.570 -0.108 0.000 4.057 50 I HA 0.412 4.582 4.170 0.000 0.000 0.334 50 I C 0.909 176.987 176.117 -0.066 0.000 1.308 50 I CA -0.422 60.791 61.300 -0.145 0.000 1.125 50 I CB -0.073 37.785 38.000 -0.236 0.000 1.034 50 I HN 0.061 nan 8.210 nan 0.000 0.401 51 Y N 1.451 121.840 120.300 0.149 0.000 2.557 51 Y HA 0.197 4.747 4.550 0.001 0.000 0.247 51 Y C 1.956 177.923 175.900 0.111 0.000 1.164 51 Y CA 0.041 58.228 58.100 0.146 0.000 1.218 51 Y CB 0.686 39.194 38.460 0.080 0.000 1.210 51 Y HN 0.222 nan 8.280 nan 0.000 0.529 52 T N -2.639 112.043 114.554 0.214 0.000 2.990 52 T HA 0.341 4.691 4.350 0.000 0.000 0.250 52 T C 0.582 175.360 174.700 0.129 0.000 1.041 52 T CA -0.056 62.138 62.100 0.156 0.000 1.010 52 T CB 0.356 69.300 68.868 0.127 0.000 1.003 52 T HN 0.010 nan 8.240 nan 0.000 0.499 53 R N -0.323 120.250 120.500 0.122 0.000 2.808 53 R HA 0.715 5.055 4.340 0.000 0.000 0.272 53 R C -0.576 175.765 176.300 0.069 0.000 0.995 53 R CA -0.853 55.301 56.100 0.091 0.000 0.917 53 R CB 2.271 32.622 30.300 0.086 0.000 1.217 53 R HN 0.302 nan 8.270 nan 0.000 0.471 54 G N -0.727 108.099 108.800 0.043 0.000 2.733 54 G HA2 0.558 4.518 3.960 0.000 0.000 0.288 54 G HA3 0.558 4.518 3.960 0.000 0.000 0.288 54 G C 0.067 174.960 174.900 -0.013 0.000 1.373 54 G CA -0.241 44.864 45.100 0.007 0.000 0.895 54 G HN 0.762 nan 8.290 nan 0.000 0.479 55 G N 0.258 109.032 108.800 -0.043 0.000 2.651 55 G HA2 -0.379 3.581 3.960 0.000 0.000 0.315 55 G HA3 -0.379 3.581 3.960 0.000 0.000 0.315 55 G C 1.323 176.206 174.900 -0.029 0.000 1.258 55 G CA 1.157 46.234 45.100 -0.039 0.000 1.002 55 G HN 0.940 nan 8.290 nan 0.000 0.551 56 K N 0.731 121.124 120.400 -0.012 0.000 2.439 56 K HA 0.061 4.381 4.320 0.000 0.000 0.197 56 K C 2.216 178.824 176.600 0.015 0.000 1.041 56 K CA 1.451 57.738 56.287 -0.001 0.000 0.970 56 K CB -0.039 32.463 32.500 0.003 0.000 0.773 56 K HN 0.460 nan 8.250 nan 0.000 0.479 57 E N 0.180 120.392 120.200 0.019 0.000 2.371 57 E HA -0.049 4.302 4.350 0.000 0.000 0.194 57 E C 1.354 177.985 176.600 0.051 0.000 1.012 57 E CA 0.408 56.832 56.400 0.040 0.000 0.860 57 E CB 0.227 29.953 29.700 0.044 0.000 0.811 57 E HN 0.057 nan 8.360 nan 0.000 0.502 58 K N 0.919 121.332 120.400 0.022 0.000 2.034 58 K HA -0.238 4.082 4.320 0.000 0.000 0.214 58 K C 1.980 178.601 176.600 0.035 0.000 1.051 58 K CA 1.826 58.117 56.287 0.007 0.000 0.931 58 K CB -0.449 32.018 32.500 -0.055 0.000 0.715 58 K HN 0.463 nan 8.250 nan 0.000 0.446 59 Q N -0.177 119.647 119.800 0.041 0.000 2.500 59 Q HA 0.021 4.361 4.340 0.000 0.000 0.213 59 Q C 1.099 177.218 176.000 0.198 0.000 0.974 59 Q CA 1.010 56.858 55.803 0.076 0.000 0.918 59 Q CB -0.019 28.755 28.738 0.059 0.000 0.980 59 Q HN -0.045 nan 8.270 nan 0.000 0.505 60 S N 0.296 116.119 115.700 0.204 0.000 2.593 60 S HA 0.077 4.548 4.470 0.000 0.000 0.217 60 S C -0.135 174.705 174.600 0.401 0.000 0.966 60 S CA 0.111 58.483 58.200 0.288 0.000 0.914 60 S CB 0.388 63.664 63.200 0.127 0.000 0.776 60 S HN 0.350 nan 8.310 nan 0.000 0.523 61 T N 2.135 116.895 114.554 0.342 0.000 2.841 61 T HA 0.769 5.119 4.350 0.000 0.000 0.283 61 T C -0.499 174.336 174.700 0.225 0.000 1.000 61 T CA -0.474 61.845 62.100 0.364 0.000 0.977 61 T CB 1.824 70.870 68.868 0.296 0.000 0.979 61 T HN 0.175 nan 8.240 nan 0.000 0.446 62 A N 2.743 125.680 122.820 0.195 0.000 2.594 62 A HA 0.910 5.231 4.320 0.000 0.000 0.291 62 A C -1.549 176.085 177.584 0.083 0.000 1.105 62 A CA -0.734 51.287 52.037 -0.027 0.000 0.694 62 A CB 1.196 19.878 19.000 -0.529 0.000 1.291 62 A HN 0.782 nan 8.150 nan 0.000 0.410 63 I N 0.424 121.034 120.570 0.067 0.000 2.509 63 I HA 0.532 4.702 4.170 0.000 0.000 0.293 63 I C -1.307 174.872 176.117 0.104 0.000 1.020 63 I CA -0.406 60.918 61.300 0.041 0.000 1.088 63 I CB 2.002 40.065 38.000 0.105 0.000 1.267 63 I HN 0.631 nan 8.210 nan 0.000 0.430 64 F N 6.791 126.672 119.950 -0.116 0.000 2.507 64 F HA 0.641 5.168 4.527 0.000 0.000 0.328 64 F C -1.238 174.565 175.800 0.006 0.000 1.136 64 F CA -0.606 57.377 58.000 -0.030 0.000 0.930 64 F CB 1.325 40.302 39.000 -0.040 0.000 1.166 64 F HN 0.028 nan 8.300 nan 0.000 0.436 65 V N 6.073 125.677 119.914 -0.516 0.000 2.398 65 V HA 0.888 5.009 4.120 0.000 0.000 0.286 65 V C 0.224 175.976 176.094 -0.571 0.000 1.026 65 V CA -0.049 62.096 62.300 -0.259 0.000 0.868 65 V CB 0.850 32.668 31.823 -0.007 0.000 0.982 65 V HN 1.017 nan 8.190 nan 0.000 0.443 66 G N 2.114 110.824 108.800 -0.151 0.000 2.827 66 G HA2 0.903 4.863 3.960 0.000 0.000 0.296 66 G HA3 0.903 4.863 3.960 0.000 0.000 0.296 66 G C -0.374 174.566 174.900 0.067 0.000 1.362 66 G CA -0.196 44.876 45.100 -0.047 0.000 0.809 66 G HN 1.419 nan 8.290 nan 0.000 0.522 67 G N -2.601 106.248 108.800 0.082 0.000 2.347 67 G HA2 0.479 4.439 3.960 0.000 0.000 0.477 67 G HA3 0.479 4.439 3.960 0.000 0.000 0.477 67 G C 0.753 175.671 174.900 0.029 0.000 1.349 67 G CA 0.348 45.490 45.100 0.070 0.000 1.000 67 G HN 1.732 nan 8.290 nan 0.000 0.605 68 G N -1.068 107.747 108.800 0.026 0.000 2.448 68 G HA2 0.265 4.226 3.960 0.000 0.000 0.218 68 G HA3 0.265 4.226 3.960 0.000 0.000 0.218 68 G C 0.468 175.362 174.900 -0.009 0.000 1.135 68 G CA 1.392 46.495 45.100 0.004 0.000 0.784 68 G HN 0.843 nan 8.290 nan 0.000 0.543 69 D N -0.646 119.751 120.400 -0.004 0.000 2.373 69 D HA 0.384 5.024 4.640 0.000 0.000 0.227 69 D C 1.491 177.777 176.300 -0.023 0.000 1.091 69 D CA -0.568 53.425 54.000 -0.012 0.000 0.840 69 D CB 1.196 41.995 40.800 -0.002 0.000 1.060 69 D HN -0.075 nan 8.370 nan 0.000 0.502 70 M N 4.595 124.173 119.600 -0.036 0.000 2.080 70 M HA -0.104 4.376 4.480 0.000 0.000 0.260 70 M C 1.709 177.987 176.300 -0.037 0.000 1.068 70 M CA 2.107 57.377 55.300 -0.050 0.000 1.109 70 M CB -0.409 32.158 32.600 -0.056 0.000 1.342 70 M HN 0.509 nan 8.290 nan 0.000 0.405 71 A N -0.311 122.495 122.820 -0.024 0.000 1.908 71 A HA 0.006 4.327 4.320 0.000 0.000 0.218 71 A C 2.382 179.960 177.584 -0.008 0.000 1.181 71 A CA 2.201 54.228 52.037 -0.016 0.000 0.627 71 A CB -1.486 17.506 19.000 -0.013 0.000 0.818 71 A HN 0.679 nan 8.150 nan 0.000 0.445 72 A N -0.552 122.265 122.820 -0.005 0.000 1.902 72 A HA 0.138 4.459 4.320 0.000 0.000 0.217 72 A C 2.411 180.003 177.584 0.012 0.000 1.181 72 A CA 1.894 53.934 52.037 0.005 0.000 0.623 72 A CB -1.361 17.646 19.000 0.011 0.000 0.818 72 A HN 0.731 nan 8.150 nan 0.000 0.443 73 G N -0.486 108.313 108.800 -0.001 0.000 2.418 73 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 73 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 73 G C 1.423 176.333 174.900 0.017 0.000 1.158 73 G CA 0.990 46.086 45.100 -0.007 0.000 0.771 73 G HN 0.649 nan 8.290 nan 0.000 0.545 74 E N 0.064 120.266 120.200 0.004 0.000 2.110 74 E HA -0.085 4.265 4.350 0.000 0.000 0.193 74 E C 2.770 179.416 176.600 0.076 0.000 0.988 74 E CA 0.478 56.906 56.400 0.046 0.000 0.804 74 E CB -0.078 29.629 29.700 0.011 0.000 0.745 74 E HN 0.346 nan 8.360 nan 0.000 0.458 75 R N 0.287 120.809 120.500 0.036 0.000 2.081 75 R HA -0.108 4.232 4.340 0.000 0.000 0.235 75 R C 2.440 178.755 176.300 0.026 0.000 1.131 75 R CA 1.119 57.230 56.100 0.018 0.000 0.960 75 R CB -0.358 29.942 30.300 0.000 0.000 0.856 75 R HN 0.069 nan 8.270 nan 0.000 0.436 76 V N 0.678 120.622 119.914 0.050 0.000 2.358 76 V HA -0.237 3.883 4.120 0.000 0.000 0.246 76 V C 1.978 178.132 176.094 0.101 0.000 1.047 76 V CA 1.608 63.942 62.300 0.057 0.000 1.035 76 V CB -0.564 31.312 31.823 0.089 0.000 0.658 76 V HN 0.180 nan 8.190 nan 0.000 0.452 77 F N 1.178 121.108 119.950 -0.033 0.000 2.126 77 F HA -0.170 4.357 4.527 0.001 0.000 0.299 77 F C 2.475 178.235 175.800 -0.067 0.000 1.096 77 F CA 1.782 59.757 58.000 -0.041 0.000 1.255 77 F CB -0.216 38.757 39.000 -0.046 0.000 0.997 77 F HN 0.162 nan 8.300 nan 0.000 0.479 78 E N 0.128 120.324 120.200 -0.006 0.000 2.106 78 E HA -0.143 4.207 4.350 0.000 0.000 0.192 78 E C 2.412 178.913 176.600 -0.166 0.000 0.984 78 E CA 1.107 57.440 56.400 -0.113 0.000 0.806 78 E CB -0.810 28.864 29.700 -0.043 0.000 0.750 78 E HN 0.443 nan 8.360 nan 0.000 0.458 79 A N 0.895 123.637 122.820 -0.129 0.000 1.969 79 A HA -0.103 4.217 4.320 0.000 0.000 0.218 79 A C 2.588 180.029 177.584 -0.239 0.000 1.169 79 A CA 1.122 53.067 52.037 -0.152 0.000 0.635 79 A CB -0.502 18.428 19.000 -0.117 0.000 0.810 79 A HN 0.125 nan 8.150 nan 0.000 0.445 80 V N 0.227 119.971 119.914 -0.283 0.000 2.307 80 V HA -0.262 3.858 4.120 0.000 0.000 0.245 80 V C 2.422 178.002 176.094 -0.855 0.000 1.045 80 V CA 2.346 64.373 62.300 -0.455 0.000 1.024 80 V CB -0.610 31.020 31.823 -0.322 0.000 0.651 80 V HN 0.551 nan 8.190 nan 0.000 0.449 81 K N -0.038 119.946 120.400 -0.693 0.000 2.148 81 K HA -0.193 4.128 4.320 0.000 0.000 0.204 81 K C 2.224 178.631 176.600 -0.321 0.000 1.050 81 K CA 1.215 57.163 56.287 -0.564 0.000 0.942 81 K CB -0.170 32.117 32.500 -0.355 0.000 0.724 81 K HN 0.329 nan 8.250 nan 0.000 0.446 82 K N 1.039 121.281 120.400 -0.262 0.000 2.211 82 K HA -0.133 4.187 4.320 0.000 0.000 0.203 82 K C 2.114 178.658 176.600 -0.093 0.000 1.050 82 K CA 0.930 57.138 56.287 -0.131 0.000 0.945 82 K CB 0.136 32.565 32.500 -0.120 0.000 0.732 82 K HN -0.140 nan 8.250 nan 0.000 0.451 83 R N -0.231 120.153 120.500 -0.192 0.000 2.193 83 R HA 0.041 4.381 4.340 0.000 0.000 0.213 83 R C -0.116 176.276 176.300 0.153 0.000 1.055 83 R CA 0.510 56.565 56.100 -0.074 0.000 0.995 83 R CB -0.112 30.095 30.300 -0.156 0.000 0.893 83 R HN -0.058 nan 8.270 nan 0.000 0.459 84 F N 0.481 120.478 119.950 0.078 0.000 2.490 84 F HA 0.216 4.744 4.527 0.001 0.000 0.336 84 F C 0.195 176.150 175.800 0.259 0.000 1.178 84 F CA -0.508 57.552 58.000 0.099 0.000 1.301 84 F CB 0.137 39.141 39.000 0.006 0.000 1.175 84 F HN 0.000 nan 8.300 nan 0.000 0.593 85 F N -1.067 119.047 119.950 0.273 0.000 2.651 85 F HA 0.579 5.106 4.527 0.000 0.000 0.327 85 F C -0.154 175.782 175.800 0.227 0.000 1.133 85 F CA -0.694 57.424 58.000 0.197 0.000 1.076 85 F CB 0.660 39.753 39.000 0.156 0.000 1.315 85 F HN 0.909 nan 8.300 nan 0.000 0.499 86 G N 3.778 112.667 108.800 0.149 0.000 2.583 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 86 G C -1.698 173.114 174.900 -0.147 0.000 1.203 86 G CA 0.122 45.239 45.100 0.029 0.000 0.987 86 G HN 0.829 nan 8.290 nan 0.000 0.554 87 P HA 0.218 nan 4.420 nan 0.000 0.249 87 P C 0.311 177.260 177.300 -0.585 0.000 1.229 87 P CA 0.330 63.181 63.100 -0.415 0.000 0.788 87 P CB 0.015 31.448 31.700 -0.445 0.000 1.072 88 F N 3.436 123.109 119.950 -0.463 0.000 2.566 88 F HA 0.266 4.793 4.527 0.000 0.000 0.349 88 F C 1.456 176.985 175.800 -0.453 0.000 1.245 88 F CA -0.171 57.535 58.000 -0.490 0.000 1.169 88 F CB 0.061 38.588 39.000 -0.788 0.000 1.470 88 F HN -0.019 nan 8.300 nan 0.000 0.634 89 R N 0.368 120.626 120.500 -0.404 0.000 2.728 89 R HA 0.829 5.170 4.340 0.000 0.000 0.274 89 R C -1.969 173.959 176.300 -0.621 0.000 1.032 89 R CA -1.161 54.414 56.100 -0.875 0.000 0.866 89 R CB 1.505 31.111 30.300 -1.157 0.000 1.263 89 R HN 0.150 nan 8.270 nan 0.000 0.475 90 V N -1.959 117.533 119.914 -0.703 0.000 3.160 90 V HA 0.663 4.783 4.120 0.000 0.000 0.310 90 V C -0.170 175.812 176.094 -0.187 0.000 1.181 90 V CA -1.098 61.046 62.300 -0.260 0.000 1.047 90 V CB 1.926 33.728 31.823 -0.036 0.000 1.068 90 V HN 0.834 nan 8.190 nan 0.000 0.441 91 S N 0.820 116.477 115.700 -0.072 0.000 2.576 91 S HA 0.591 5.061 4.470 0.000 0.000 0.276 91 S C 0.023 174.688 174.600 0.109 0.000 1.339 91 S CA 0.153 58.363 58.200 0.018 0.000 1.039 91 S CB 0.325 63.515 63.200 -0.017 0.000 0.902 91 S HN 1.478 nan 8.310 nan 0.000 0.516 92 C N 2.309 121.751 119.300 0.236 0.000 3.090 92 C HA 0.883 5.344 4.460 0.000 0.000 0.305 92 C C -0.574 174.680 174.990 0.441 0.000 1.292 92 C CA -1.114 58.100 59.018 0.326 0.000 1.482 92 C CB 0.668 28.636 27.740 0.379 0.000 1.897 92 C HN 0.925 nan 8.230 nan 0.000 0.469 93 M N 2.279 122.094 119.600 0.359 0.000 2.484 93 M HA 0.777 5.257 4.480 0.000 0.000 0.289 93 M C -2.253 173.852 176.300 -0.326 0.000 1.206 93 M CA -0.631 54.759 55.300 0.150 0.000 0.892 93 M CB 2.055 34.750 32.600 0.158 0.000 1.712 93 M HN 0.925 nan 8.290 nan 0.000 0.462 94 L N 3.620 124.429 121.223 -0.691 0.000 2.356 94 L HA 0.619 4.959 4.340 0.000 0.000 0.277 94 L C -1.452 175.066 176.870 -0.586 0.000 0.996 94 L CA 0.513 54.800 54.840 -0.922 0.000 0.822 94 L CB 1.706 42.926 42.059 -1.399 0.000 1.256 94 L HN 0.846 nan 8.230 nan 0.000 0.413 95 D N 1.960 122.008 120.400 -0.587 0.000 3.279 95 D HA 0.185 4.825 4.640 0.000 0.000 0.336 95 D C -0.818 175.361 176.300 -0.201 0.000 1.512 95 D CA -0.061 53.748 54.000 -0.319 0.000 0.754 95 D CB 0.519 41.196 40.800 -0.205 0.000 1.278 95 D HN 0.465 nan 8.370 nan 0.000 0.553 96 S N 1.025 116.597 115.700 -0.214 0.000 2.673 96 S HA -0.052 4.418 4.470 0.000 0.000 0.308 96 S C 1.083 175.631 174.600 -0.086 0.000 1.246 96 S CA 0.364 58.496 58.200 -0.113 0.000 1.077 96 S CB 0.152 63.289 63.200 -0.105 0.000 0.814 96 S HN 0.551 nan 8.310 nan 0.000 0.503 97 N N 1.648 120.316 118.700 -0.053 0.000 2.708 97 N HA -0.257 4.484 4.740 0.000 0.000 0.251 97 N C 0.736 176.177 175.510 -0.115 0.000 1.123 97 N CA 0.485 53.488 53.050 -0.077 0.000 0.739 97 N CB -1.131 37.313 38.487 -0.072 0.000 1.113 97 N HN 1.218 nan 8.380 nan 0.000 0.561 98 G N -1.547 107.189 108.800 -0.106 0.000 2.179 98 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 98 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 98 G C 0.805 175.632 174.900 -0.122 0.000 1.010 98 G CA 0.858 45.887 45.100 -0.119 0.000 0.736 98 G HN 0.499 nan 8.290 nan 0.000 0.513 99 S N -0.099 115.522 115.700 -0.132 0.000 2.368 99 S HA -0.110 4.360 4.470 0.000 0.000 0.225 99 S C 2.287 176.798 174.600 -0.149 0.000 1.030 99 S CA 1.359 59.468 58.200 -0.151 0.000 0.999 99 S CB -0.199 62.918 63.200 -0.139 0.000 0.844 99 S HN 0.610 nan 8.310 nan 0.000 0.459 100 N N 1.162 119.785 118.700 -0.129 0.000 2.135 100 N HA -0.069 4.671 4.740 0.000 0.000 0.186 100 N C 2.099 177.574 175.510 -0.059 0.000 1.027 100 N CA 1.882 54.872 53.050 -0.100 0.000 0.849 100 N CB -0.856 37.573 38.487 -0.096 0.000 1.002 100 N HN 0.629 nan 8.380 nan 0.000 0.425 101 T N -2.381 112.142 114.554 -0.053 0.000 2.915 101 T HA -0.020 4.330 4.350 0.000 0.000 0.269 101 T C 1.932 176.653 174.700 0.035 0.000 1.071 101 T CA 1.353 63.459 62.100 0.009 0.000 1.132 101 T CB -0.625 68.248 68.868 0.008 0.000 0.878 101 T HN 0.020 nan 8.240 nan 0.000 0.479 102 T N 1.988 116.534 114.554 -0.013 0.000 2.770 102 T HA 0.203 4.554 4.350 0.000 0.000 0.263 102 T C 2.498 177.210 174.700 0.019 0.000 1.039 102 T CA 1.142 63.248 62.100 0.010 0.000 1.142 102 T CB -0.741 68.074 68.868 -0.088 0.000 0.868 102 T HN 0.575 nan 8.240 nan 0.000 0.435 103 A N 1.395 124.139 122.820 -0.128 0.000 1.898 103 A HA 0.213 4.533 4.320 0.000 0.000 0.216 103 A C 2.608 180.188 177.584 -0.006 0.000 1.181 103 A CA 1.749 53.705 52.037 -0.134 0.000 0.620 103 A CB -1.047 17.801 19.000 -0.254 0.000 0.819 103 A HN 0.487 nan 8.150 nan 0.000 0.442 104 A N -0.074 122.756 122.820 0.017 0.000 1.902 104 A HA 0.162 4.483 4.320 0.000 0.000 0.217 104 A C 2.499 180.209 177.584 0.210 0.000 1.181 104 A CA 2.072 54.196 52.037 0.146 0.000 0.623 104 A CB -0.990 18.123 19.000 0.188 0.000 0.818 104 A HN 1.021 nan 8.150 nan 0.000 0.443 105 A N -0.458 122.456 122.820 0.156 0.000 1.902 105 A HA 0.134 4.454 4.320 0.000 0.000 0.217 105 A C 2.422 180.080 177.584 0.123 0.000 1.181 105 A CA 1.943 54.062 52.037 0.138 0.000 0.623 105 A CB -1.409 17.672 19.000 0.135 0.000 0.818 105 A HN 0.711 nan 8.150 nan 0.000 0.443 106 G N -0.516 108.409 108.800 0.207 0.000 2.433 106 G HA2 -0.133 3.828 3.960 0.000 0.000 0.216 106 G HA3 -0.133 3.828 3.960 0.000 0.000 0.216 106 G C 1.512 176.509 174.900 0.160 0.000 1.186 106 G CA 1.345 46.557 45.100 0.187 0.000 0.779 106 G HN 0.330 nan 8.290 nan 0.000 0.543 107 V N 1.554 121.580 119.914 0.187 0.000 2.427 107 V HA -0.091 4.029 4.120 0.000 0.000 0.248 107 V C 3.312 179.497 176.094 0.152 0.000 1.051 107 V CA 1.903 64.268 62.300 0.107 0.000 1.048 107 V CB -0.820 30.880 31.823 -0.205 0.000 0.666 107 V HN 0.481 nan 8.190 nan 0.000 0.456 108 A N -0.137 122.840 122.820 0.263 0.000 1.902 108 A HA -0.159 4.161 4.320 0.000 0.000 0.217 108 A C 2.229 179.790 177.584 -0.037 0.000 1.181 108 A CA 1.786 53.916 52.037 0.154 0.000 0.623 108 A CB -0.526 18.514 19.000 0.067 0.000 0.818 108 A HN 0.496 nan 8.150 nan 0.000 0.443 109 L N -0.686 120.448 121.223 -0.147 0.000 2.046 109 L HA -0.162 4.179 4.340 0.000 0.000 0.208 109 L C 2.543 179.094 176.870 -0.530 0.000 1.077 109 L CA 1.124 55.739 54.840 -0.374 0.000 0.747 109 L CB -0.501 41.169 42.059 -0.648 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 V N -0.897 118.703 119.914 -0.523 0.000 2.358 110 V HA -0.231 3.890 4.120 0.000 0.000 0.246 110 V C 2.380 178.336 176.094 -0.230 0.000 1.047 110 V CA 1.419 63.480 62.300 -0.398 0.000 1.035 110 V CB -0.158 31.481 31.823 -0.307 0.000 0.658 110 V HN 0.196 nan 8.190 nan 0.000 0.452 111 V N -0.013 119.804 119.914 -0.162 0.000 2.407 111 V HA -0.278 3.842 4.120 0.000 0.000 0.248 111 V C 2.424 178.484 176.094 -0.058 0.000 1.055 111 V CA 2.295 64.523 62.300 -0.120 0.000 1.049 111 V CB -0.661 31.147 31.823 -0.025 0.000 0.662 111 V HN 0.554 nan 8.190 nan 0.000 0.455 112 K N 0.370 120.744 120.400 -0.044 0.000 2.057 112 K HA -0.133 4.187 4.320 0.000 0.000 0.206 112 K C 2.163 178.788 176.600 0.041 0.000 1.050 112 K CA 1.479 57.765 56.287 -0.002 0.000 0.935 112 K CB -0.279 32.221 32.500 -0.000 0.000 0.715 112 K HN 0.422 nan 8.250 nan 0.000 0.439 113 A N 0.822 123.681 122.820 0.064 0.000 2.019 113 A HA -0.023 4.298 4.320 0.000 0.000 0.219 113 A C 2.001 179.672 177.584 0.144 0.000 1.164 113 A CA 1.556 53.688 52.037 0.158 0.000 0.644 113 A CB -0.423 18.768 19.000 0.319 0.000 0.805 113 A HN 0.429 nan 8.150 nan 0.000 0.449 114 A N -1.669 121.212 122.820 0.102 0.000 2.276 114 A HA 0.431 4.752 4.320 0.000 0.000 0.212 114 A C 1.627 179.282 177.584 0.118 0.000 1.230 114 A CA 1.055 53.187 52.037 0.159 0.000 0.844 114 A CB -1.008 18.060 19.000 0.114 0.000 0.860 114 A HN 1.808 nan 8.150 nan 0.000 0.486 115 G N -2.625 106.224 108.800 0.081 0.000 2.157 115 G HA2 0.146 4.106 3.960 0.000 0.000 0.239 115 G HA3 0.146 4.106 3.960 0.000 0.000 0.239 115 G C 1.425 176.349 174.900 0.040 0.000 0.982 115 G CA 0.680 45.817 45.100 0.063 0.000 0.650 115 G HN 2.082 nan 8.290 nan 0.000 0.527 116 G N -1.850 106.966 108.800 0.026 0.000 2.176 116 G HA2 0.168 4.128 3.960 0.000 0.000 0.232 116 G HA3 0.168 4.128 3.960 0.000 0.000 0.232 116 G C 0.317 175.224 174.900 0.011 0.000 0.986 116 G CA 1.441 46.547 45.100 0.011 0.000 0.643 116 G HN 2.260 nan 8.290 nan 0.000 0.522 117 S N -1.194 114.519 115.700 0.021 0.000 2.546 117 S HA 0.630 5.101 4.470 0.000 0.000 0.272 117 S C 0.384 175.007 174.600 0.039 0.000 1.140 117 S CA 0.491 58.706 58.200 0.024 0.000 0.920 117 S CB 1.983 65.201 63.200 0.031 0.000 1.083 117 S HN 1.613 nan 8.310 nan 0.000 0.476 118 V N 1.644 121.574 119.914 0.027 0.000 3.276 118 V HA 0.522 4.642 4.120 0.000 0.000 0.319 118 V C 0.402 176.547 176.094 0.085 0.000 1.476 118 V CA -0.426 61.921 62.300 0.078 0.000 1.097 118 V CB -0.447 31.335 31.823 -0.068 0.000 0.988 118 V HN 0.770 nan 8.190 nan 0.000 0.473 119 K N 1.778 122.205 120.400 0.046 0.000 2.511 119 K HA 0.344 4.664 4.320 0.000 0.000 0.280 119 K C 1.411 178.029 176.600 0.029 0.000 1.008 119 K CA 1.408 57.714 56.287 0.032 0.000 1.050 119 K CB 0.104 32.617 32.500 0.022 0.000 0.889 119 K HN 0.940 nan 8.250 nan 0.000 0.484 120 G N 3.030 111.846 108.800 0.026 0.000 2.212 120 G HA2 -0.299 3.662 3.960 0.000 0.000 0.266 120 G HA3 -0.299 3.662 3.960 0.000 0.000 0.266 120 G C -0.114 174.785 174.900 -0.001 0.000 0.978 120 G CA 0.545 45.653 45.100 0.012 0.000 0.632 120 G HN 0.603 nan 8.290 nan 0.000 0.537 121 K N 0.131 120.545 120.400 0.023 0.000 2.095 121 K HA 0.522 4.842 4.320 0.000 0.000 0.252 121 K C 0.124 176.811 176.600 0.145 0.000 0.977 121 K CA -0.726 55.550 56.287 -0.019 0.000 0.900 121 K CB 1.290 33.749 32.500 -0.069 0.000 1.060 121 K HN 0.093 nan 8.250 nan 0.000 0.449 122 K N 1.194 121.724 120.400 0.216 0.000 2.227 122 K HA 0.343 4.663 4.320 0.000 0.000 0.280 122 K C -1.347 175.415 176.600 0.270 0.000 1.041 122 K CA -0.326 56.091 56.287 0.215 0.000 0.905 122 K CB 1.112 33.720 32.500 0.179 0.000 1.068 122 K HN 0.659 nan 8.250 nan 0.000 0.470 123 A N 3.837 126.810 122.820 0.254 0.000 2.343 123 A HA 0.522 4.843 4.320 0.000 0.000 0.316 123 A C -1.162 176.535 177.584 0.190 0.000 1.104 123 A CA -0.727 51.496 52.037 0.309 0.000 0.768 123 A CB 1.438 20.621 19.000 0.304 0.000 1.213 123 A HN 0.468 nan 8.150 nan 0.000 0.456 124 V N 2.950 122.988 119.914 0.206 0.000 2.417 124 V HA 0.408 4.528 4.120 0.000 0.000 0.291 124 V C -0.399 175.795 176.094 0.166 0.000 1.024 124 V CA -0.497 61.886 62.300 0.138 0.000 0.861 124 V CB 1.713 33.599 31.823 0.104 0.000 0.985 124 V HN 0.628 nan 8.190 nan 0.000 0.436 125 V N 6.579 126.552 119.914 0.100 0.000 2.294 125 V HA 0.382 4.503 4.120 0.000 0.000 0.272 125 V C 0.081 176.224 176.094 0.082 0.000 1.027 125 V CA -0.413 61.950 62.300 0.104 0.000 0.823 125 V CB 1.118 32.946 31.823 0.008 0.000 1.030 125 V HN 0.625 nan 8.190 nan 0.000 0.457 126 L N 3.892 125.173 121.223 0.097 0.000 2.397 126 L HA 0.454 4.795 4.340 0.000 0.000 0.271 126 L C 1.260 178.167 176.870 0.062 0.000 1.148 126 L CA 0.122 55.002 54.840 0.066 0.000 0.825 126 L CB 0.821 42.914 42.059 0.056 0.000 1.117 126 L HN 0.882 nan 8.230 nan 0.000 0.456 127 A N 2.714 125.559 122.820 0.042 0.000 2.745 127 A HA -0.188 4.133 4.320 0.000 0.000 0.296 127 A C 1.252 178.852 177.584 0.027 0.000 1.500 127 A CA 0.745 52.802 52.037 0.032 0.000 0.766 127 A CB -2.024 16.998 19.000 0.037 0.000 1.030 127 A HN 1.090 nan 8.150 nan 0.000 0.489 128 G N -0.650 108.162 108.800 0.020 0.000 3.210 128 G HA2 0.264 4.224 3.960 0.000 0.000 0.220 128 G HA3 0.264 4.224 3.960 0.000 0.000 0.220 128 G C 1.090 175.978 174.900 -0.020 0.000 1.200 128 G CA 1.352 46.451 45.100 -0.001 0.000 0.834 128 G HN 1.397 nan 8.290 nan 0.000 0.524 129 T N -2.624 111.923 114.554 -0.012 0.000 3.100 129 T HA 0.305 4.655 4.350 0.000 0.000 0.253 129 T C 1.344 176.030 174.700 -0.023 0.000 1.118 129 T CA 0.226 62.317 62.100 -0.015 0.000 1.058 129 T CB 0.672 69.536 68.868 -0.007 0.000 0.953 129 T HN 0.177 nan 8.240 nan 0.000 0.515 130 G N 2.219 111.000 108.800 -0.032 0.000 2.547 130 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 130 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 130 G C -1.281 173.580 174.900 -0.066 0.000 1.211 130 G CA -1.522 43.551 45.100 -0.043 0.000 0.950 130 G HN 0.011 nan 8.290 nan 0.000 0.504 131 P HA -0.102 nan 4.420 nan 0.000 0.218 131 P C 1.882 179.097 177.300 -0.142 0.000 1.149 131 P CA 0.735 63.782 63.100 -0.089 0.000 0.817 131 P CB 0.154 31.804 31.700 -0.083 0.000 0.785 132 V N 0.581 120.381 119.914 -0.189 0.000 2.379 132 V HA -0.104 4.016 4.120 0.000 0.000 0.245 132 V C 2.910 178.822 176.094 -0.302 0.000 1.044 132 V CA 2.359 64.468 62.300 -0.319 0.000 1.036 132 V CB -1.816 29.733 31.823 -0.457 0.000 0.664 132 V HN 0.164 nan 8.190 nan 0.000 0.453 133 G N -0.512 108.176 108.800 -0.187 0.000 2.418 133 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 133 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 133 G C 1.623 176.439 174.900 -0.139 0.000 1.158 133 G CA 1.094 46.123 45.100 -0.117 0.000 0.771 133 G HN 0.428 nan 8.290 nan 0.000 0.545 134 M N -0.177 119.351 119.600 -0.119 0.000 2.132 134 M HA 0.029 4.509 4.480 0.000 0.000 0.263 134 M C 2.734 178.932 176.300 -0.170 0.000 1.065 134 M CA 0.943 56.180 55.300 -0.105 0.000 1.122 134 M CB -0.175 32.399 32.600 -0.045 0.000 1.365 134 M HN 0.008 nan 8.290 nan 0.000 0.411 135 R N -0.069 120.311 120.500 -0.200 0.000 2.092 135 R HA 0.029 4.369 4.340 0.000 0.000 0.231 135 R C 2.304 178.373 176.300 -0.386 0.000 1.119 135 R CA 1.102 57.026 56.100 -0.293 0.000 0.970 135 R CB -1.078 29.084 30.300 -0.231 0.000 0.864 135 R HN 0.316 nan 8.270 nan 0.000 0.440 136 S N 1.053 116.548 115.700 -0.342 0.000 2.368 136 S HA -0.108 4.362 4.470 0.000 0.000 0.225 136 S C 2.026 176.347 174.600 -0.466 0.000 1.030 136 S CA 1.289 59.242 58.200 -0.411 0.000 0.999 136 S CB -0.176 62.812 63.200 -0.354 0.000 0.844 136 S HN 0.473 nan 8.310 nan 0.000 0.459 137 A N 1.501 124.108 122.820 -0.355 0.000 1.902 137 A HA 0.082 4.402 4.320 0.000 0.000 0.217 137 A C 2.343 179.736 177.584 -0.319 0.000 1.181 137 A CA 1.744 53.605 52.037 -0.292 0.000 0.623 137 A CB -1.063 17.829 19.000 -0.180 0.000 0.818 137 A HN 0.517 nan 8.150 nan 0.000 0.443 138 A N -0.244 122.332 122.820 -0.408 0.000 1.902 138 A HA -0.036 4.285 4.320 0.000 0.000 0.217 138 A C 2.161 179.406 177.584 -0.565 0.000 1.181 138 A CA 1.530 53.231 52.037 -0.559 0.000 0.623 138 A CB -0.573 17.730 19.000 -1.162 0.000 0.818 138 A HN 0.480 nan 8.150 nan 0.000 0.443 139 L N -0.901 119.950 121.223 -0.620 0.000 2.109 139 L HA -0.103 4.238 4.340 0.000 0.000 0.207 139 L C 2.528 179.093 176.870 -0.509 0.000 1.086 139 L CA 0.704 55.141 54.840 -0.672 0.000 0.760 139 L CB -0.523 40.945 42.059 -0.984 0.000 0.910 139 L HN 0.341 nan 8.230 nan 0.000 0.437 140 L N -0.136 120.824 121.223 -0.439 0.000 2.017 140 L HA -0.189 4.151 4.340 0.000 0.000 0.208 140 L C 2.887 179.644 176.870 -0.188 0.000 1.073 140 L CA 1.258 55.918 54.840 -0.301 0.000 0.745 140 L CB -0.647 41.221 42.059 -0.318 0.000 0.894 140 L HN 0.237 nan 8.230 nan 0.000 0.432 141 A N 0.077 122.786 122.820 -0.186 0.000 1.933 141 A HA -0.118 4.202 4.320 0.000 0.000 0.218 141 A C 2.357 179.888 177.584 -0.089 0.000 1.175 141 A CA 1.587 53.558 52.037 -0.109 0.000 0.628 141 A CB -1.203 17.740 19.000 -0.096 0.000 0.814 141 A HN 0.455 nan 8.150 nan 0.000 0.444 142 G N -0.832 107.891 108.800 -0.129 0.000 2.470 142 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 142 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 142 G C 1.223 176.103 174.900 -0.033 0.000 1.121 142 G CA 0.769 45.825 45.100 -0.074 0.000 0.766 142 G HN 0.506 nan 8.290 nan 0.000 0.553 143 E N 0.110 120.280 120.200 -0.050 0.000 2.489 143 E HA 0.134 4.484 4.350 0.000 0.000 0.193 143 E C 1.793 178.390 176.600 -0.005 0.000 1.057 143 E CA 0.527 56.923 56.400 -0.008 0.000 0.866 143 E CB 0.095 29.786 29.700 -0.016 0.000 0.916 143 E HN 0.432 nan 8.360 nan 0.000 0.500 144 G N 1.136 109.928 108.800 -0.012 0.000 2.141 144 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 144 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 144 G C 0.469 175.376 174.900 0.011 0.000 0.982 144 G CA 0.215 45.316 45.100 0.002 0.000 0.662 144 G HN 0.484 nan 8.290 nan 0.000 0.527 145 A N -0.299 122.525 122.820 0.007 0.000 2.287 145 A HA 0.691 5.011 4.320 0.000 0.000 0.273 145 A C 0.349 177.954 177.584 0.035 0.000 1.091 145 A CA -0.087 51.976 52.037 0.043 0.000 0.817 145 A CB 0.443 19.479 19.000 0.059 0.000 1.069 145 A HN 0.449 nan 8.150 nan 0.000 0.492 146 E N 0.384 120.620 120.200 0.061 0.000 2.081 146 E HA 0.427 4.777 4.350 0.000 0.000 0.281 146 E C -1.197 175.436 176.600 0.055 0.000 0.986 146 E CA -0.365 56.064 56.400 0.048 0.000 0.796 146 E CB 1.341 31.074 29.700 0.056 0.000 1.085 146 E HN 0.338 nan 8.360 nan 0.000 0.398 147 V N 3.734 123.662 119.914 0.024 0.000 2.435 147 V HA 0.293 4.413 4.120 0.000 0.000 0.290 147 V C -0.097 176.005 176.094 0.013 0.000 1.030 147 V CA -0.853 61.454 62.300 0.012 0.000 0.881 147 V CB 1.710 33.509 31.823 -0.039 0.000 0.983 147 V HN 0.376 nan 8.190 nan 0.000 0.445 148 V N 6.019 125.948 119.914 0.024 0.000 2.407 148 V HA 0.407 4.527 4.120 0.000 0.000 0.291 148 V C -0.290 175.813 176.094 0.016 0.000 1.018 148 V CA -0.423 61.891 62.300 0.022 0.000 0.842 148 V CB 1.687 33.531 31.823 0.034 0.000 0.996 148 V HN 0.742 nan 8.190 nan 0.000 0.426 149 L N 5.592 126.818 121.223 0.004 0.000 2.261 149 L HA 0.509 4.849 4.340 0.000 0.000 0.289 149 L C -0.332 176.543 176.870 0.009 0.000 1.059 149 L CA 0.074 54.914 54.840 -0.001 0.000 0.816 149 L CB 0.326 42.376 42.059 -0.015 0.000 1.191 149 L HN 0.719 nan 8.230 nan 0.000 0.431 150 C N 3.481 122.791 119.300 0.017 0.000 2.365 150 C HA 0.973 5.433 4.460 0.000 0.000 0.349 150 C C 0.686 175.686 174.990 0.017 0.000 1.191 150 C CA -0.454 58.575 59.018 0.020 0.000 2.114 150 C CB 0.802 28.559 27.740 0.028 0.000 2.367 150 C HN 0.983 nan 8.230 nan 0.000 0.530 151 G N 0.629 109.438 108.800 0.015 0.000 2.623 151 G HA2 0.454 4.414 3.960 0.000 0.000 0.290 151 G HA3 0.454 4.414 3.960 0.000 0.000 0.290 151 G C -0.198 174.710 174.900 0.012 0.000 1.437 151 G CA -0.687 44.421 45.100 0.013 0.000 0.798 151 G HN 0.655 nan 8.290 nan 0.000 0.488 152 R N -0.690 119.817 120.500 0.012 0.000 2.237 152 R HA 0.059 4.400 4.340 0.000 0.000 0.219 152 R C 0.156 176.461 176.300 0.009 0.000 1.080 152 R CA 0.830 56.937 56.100 0.011 0.000 0.995 152 R CB 0.016 30.322 30.300 0.010 0.000 0.875 152 R HN 0.074 nan 8.270 nan 0.000 0.462 153 K N 0.366 120.770 120.400 0.007 0.000 2.443 153 K HA 0.088 4.409 4.320 0.000 0.000 0.252 153 K C 0.138 176.741 176.600 0.006 0.000 0.933 153 K CA -0.515 55.776 56.287 0.006 0.000 0.792 153 K CB 2.247 34.750 32.500 0.005 0.000 1.185 153 K HN -0.131 nan 8.250 nan 0.000 0.425 154 L N 3.068 124.294 121.223 0.006 0.000 2.046 154 L HA -0.221 4.120 4.340 0.000 0.000 0.208 154 L C 1.595 178.467 176.870 0.004 0.000 1.077 154 L CA 2.275 57.119 54.840 0.005 0.000 0.747 154 L CB -0.270 41.793 42.059 0.005 0.000 0.896 154 L HN 0.744 nan 8.230 nan 0.000 0.432 155 D N -0.588 119.813 120.400 0.003 0.000 2.097 155 D HA -0.305 4.335 4.640 0.000 0.000 0.195 155 D C 2.039 178.339 176.300 0.001 0.000 0.989 155 D CA 1.830 55.831 54.000 0.002 0.000 0.827 155 D CB -0.594 40.207 40.800 0.001 0.000 0.966 155 D HN 0.452 nan 8.370 nan 0.000 0.456 156 K N 0.669 121.069 120.400 0.001 0.000 2.057 156 K HA -0.025 4.295 4.320 0.000 0.000 0.206 156 K C 2.189 178.789 176.600 -0.000 0.000 1.050 156 K CA 1.227 57.514 56.287 -0.000 0.000 0.935 156 K CB -0.215 32.285 32.500 0.000 0.000 0.715 156 K HN 0.138 nan 8.250 nan 0.000 0.439 157 A N 0.720 123.541 122.820 0.001 0.000 1.930 157 A HA -0.198 4.122 4.320 0.000 0.000 0.217 157 A C 2.045 179.629 177.584 0.001 0.000 1.175 157 A CA 1.604 53.642 52.037 0.002 0.000 0.627 157 A CB -0.526 18.477 19.000 0.004 0.000 0.815 157 A HN 0.432 nan 8.150 nan 0.000 0.443 158 Q N -0.267 119.534 119.800 0.002 0.000 2.172 158 Q HA 0.089 4.430 4.340 0.000 0.000 0.200 158 Q C 1.985 177.986 176.000 0.001 0.000 0.964 158 Q CA 1.728 57.532 55.803 0.002 0.000 0.855 158 Q CB -0.544 28.196 28.738 0.002 0.000 0.918 158 Q HN 0.542 nan 8.270 nan 0.000 0.444 159 A N 0.205 123.025 122.820 0.000 0.000 1.933 159 A HA -0.036 4.285 4.320 0.000 0.000 0.218 159 A C 2.254 179.838 177.584 -0.000 0.000 1.175 159 A CA 1.704 53.740 52.037 -0.001 0.000 0.628 159 A CB -1.063 17.935 19.000 -0.003 0.000 0.814 159 A HN 0.492 nan 8.150 nan 0.000 0.444 160 A N -0.084 122.735 122.820 -0.001 0.000 1.877 160 A HA 0.173 4.494 4.320 0.000 0.000 0.216 160 A C 2.514 180.101 177.584 0.005 0.000 1.186 160 A CA 2.067 54.103 52.037 -0.000 0.000 0.620 160 A CB -1.036 17.961 19.000 -0.006 0.000 0.822 160 A HN 1.042 nan 8.150 nan 0.000 0.443 161 A N -0.008 122.814 122.820 0.003 0.000 1.933 161 A HA -0.166 4.154 4.320 0.000 0.000 0.218 161 A C 1.751 179.343 177.584 0.014 0.000 1.175 161 A CA 1.893 53.933 52.037 0.006 0.000 0.628 161 A CB -0.588 18.413 19.000 0.003 0.000 0.814 161 A HN 0.459 nan 8.150 nan 0.000 0.444 162 D N -0.505 119.901 120.400 0.009 0.000 2.097 162 D HA -0.121 4.519 4.640 0.000 0.000 0.195 162 D C 2.278 178.584 176.300 0.009 0.000 0.989 162 D CA 1.594 55.599 54.000 0.007 0.000 0.827 162 D CB -0.484 40.317 40.800 0.001 0.000 0.966 162 D HN 0.401 nan 8.370 nan 0.000 0.456 163 S N -0.115 115.591 115.700 0.010 0.000 2.353 163 S HA -0.148 4.322 4.470 0.000 0.000 0.222 163 S C 2.188 176.808 174.600 0.035 0.000 1.035 163 S CA 1.357 59.562 58.200 0.008 0.000 1.025 163 S CB -0.408 62.797 63.200 0.008 0.000 0.902 163 S HN 0.059 nan 8.310 nan 0.000 0.440 164 V N 3.050 123.010 119.914 0.078 0.000 2.287 164 V HA -0.181 3.939 4.120 0.000 0.000 0.248 164 V C 2.406 178.608 176.094 0.181 0.000 1.053 164 V CA 2.129 64.540 62.300 0.185 0.000 1.027 164 V CB -0.990 30.897 31.823 0.107 0.000 0.646 164 V HN 0.512 nan 8.190 nan 0.000 0.447 165 N N 0.190 118.941 118.700 0.084 0.000 2.166 165 N HA -0.173 4.568 4.740 0.000 0.000 0.186 165 N C 1.846 177.379 175.510 0.038 0.000 1.019 165 N CA 1.510 54.597 53.050 0.062 0.000 0.856 165 N CB -0.332 38.174 38.487 0.031 0.000 0.993 165 N HN 0.567 nan 8.380 nan 0.000 0.426 166 K N 0.959 121.364 120.400 0.008 0.000 2.062 166 K HA -0.073 4.247 4.320 0.000 0.000 0.205 166 K C 2.109 178.661 176.600 -0.080 0.000 1.051 166 K CA 0.820 57.090 56.287 -0.028 0.000 0.941 166 K CB 0.130 32.610 32.500 -0.034 0.000 0.719 166 K HN -0.113 nan 8.250 nan 0.000 0.440 167 R N 0.010 120.428 120.500 -0.137 0.000 2.075 167 R HA -0.051 4.289 4.340 0.000 0.000 0.232 167 R C 1.244 177.223 176.300 -0.536 0.000 1.126 167 R CA 1.703 57.573 56.100 -0.384 0.000 0.963 167 R CB -0.289 29.663 30.300 -0.580 0.000 0.858 167 R HN 0.250 nan 8.270 nan 0.000 0.435 168 F N 0.502 120.433 119.950 -0.031 0.000 2.678 168 F HA 0.377 4.905 4.527 0.000 0.000 0.305 168 F C -0.076 175.707 175.800 -0.029 0.000 1.090 168 F CA -0.440 57.539 58.000 -0.034 0.000 1.272 168 F CB 0.345 39.314 39.000 -0.051 0.000 1.060 168 F HN -0.160 nan 8.300 nan 0.000 0.576 169 K N 1.215 121.670 120.400 0.093 0.000 3.619 169 K HA -0.120 4.200 4.320 0.000 0.000 0.275 169 K C -0.617 176.021 176.600 0.063 0.000 0.993 169 K CA 0.489 56.809 56.287 0.055 0.000 0.787 169 K CB -1.886 30.634 32.500 0.032 0.000 1.431 169 K HN 0.275 nan 8.250 nan 0.000 0.451 170 V N -2.891 117.062 119.914 0.066 0.000 3.084 170 V HA 0.608 4.729 4.120 0.000 0.000 0.311 170 V C -0.432 175.677 176.094 0.026 0.000 1.311 170 V CA -0.971 61.352 62.300 0.039 0.000 1.062 170 V CB 2.222 34.062 31.823 0.029 0.000 1.113 170 V HN 0.269 nan 8.190 nan 0.000 0.468 171 N N -0.226 118.481 118.700 0.012 0.000 2.765 171 N HA 0.463 5.203 4.740 0.000 0.000 0.277 171 N C -1.041 174.471 175.510 0.003 0.000 1.750 171 N CA -0.146 52.910 53.050 0.010 0.000 0.827 171 N CB 0.819 39.312 38.487 0.010 0.000 1.200 171 N HN 0.679 nan 8.380 nan 0.000 0.494 172 V N 0.703 120.617 119.914 -0.001 0.000 2.686 172 V HA 0.287 4.408 4.120 0.000 0.000 0.295 172 V C 0.993 177.087 176.094 0.000 0.000 1.055 172 V CA -0.109 62.186 62.300 -0.008 0.000 1.050 172 V CB 1.324 33.134 31.823 -0.021 0.000 0.984 172 V HN 0.452 nan 8.190 nan 0.000 0.482 173 T N 3.100 117.655 114.554 0.002 0.000 2.945 173 T HA 0.755 5.105 4.350 0.000 0.000 0.286 173 T C -0.253 174.451 174.700 0.006 0.000 1.025 173 T CA 0.010 62.114 62.100 0.007 0.000 1.039 173 T CB 1.416 70.290 68.868 0.011 0.000 1.068 173 T HN 1.018 nan 8.240 nan 0.000 0.497 174 A N 1.457 124.281 122.820 0.007 0.000 2.356 174 A HA 0.954 5.274 4.320 0.000 0.000 0.323 174 A C -0.599 176.991 177.584 0.010 0.000 1.119 174 A CA -0.528 51.513 52.037 0.007 0.000 0.790 174 A CB 1.280 20.283 19.000 0.005 0.000 1.273 174 A HN 1.323 nan 8.150 nan 0.000 0.452 175 A N 0.584 123.411 122.820 0.011 0.000 2.574 175 A HA 0.669 4.989 4.320 0.000 0.000 0.297 175 A C -0.843 176.748 177.584 0.013 0.000 1.062 175 A CA -0.416 51.628 52.037 0.013 0.000 0.686 175 A CB 1.071 20.081 19.000 0.017 0.000 1.285 175 A HN 0.907 nan 8.150 nan 0.000 0.403 176 E N 0.874 121.081 120.200 0.012 0.000 2.200 176 E HA 0.528 4.878 4.350 0.000 0.000 0.283 176 E C -0.517 176.091 176.600 0.014 0.000 1.015 176 E CA -0.162 56.245 56.400 0.012 0.000 0.819 176 E CB 0.780 30.486 29.700 0.010 0.000 1.081 176 E HN 0.666 nan 8.360 nan 0.000 0.397 177 T N 1.694 116.257 114.554 0.015 0.000 3.077 177 T HA 0.515 4.865 4.350 0.000 0.000 0.359 177 T C 0.415 175.124 174.700 0.016 0.000 1.108 177 T CA -0.373 61.738 62.100 0.017 0.000 1.170 177 T CB 1.270 70.150 68.868 0.021 0.000 1.045 177 T HN 0.369 nan 8.240 nan 0.000 0.505 178 A N 2.770 125.598 122.820 0.014 0.000 2.119 178 A HA 0.360 4.680 4.320 0.000 0.000 0.216 178 A C 0.865 178.457 177.584 0.013 0.000 1.152 178 A CA 0.826 52.871 52.037 0.012 0.000 0.708 178 A CB -0.332 18.674 19.000 0.010 0.000 0.805 178 A HN 0.896 nan 8.150 nan 0.000 0.460 179 D N -3.460 116.949 120.400 0.014 0.000 2.752 179 D HA 0.268 4.909 4.640 0.000 0.000 0.313 179 D C -0.385 175.926 176.300 0.018 0.000 1.225 179 D CA -0.466 53.543 54.000 0.015 0.000 0.976 179 D CB -0.208 40.599 40.800 0.012 0.000 1.443 179 D HN -0.183 nan 8.370 nan 0.000 0.515 180 D N -0.162 120.249 120.400 0.018 0.000 2.104 180 D HA -0.102 4.538 4.640 0.000 0.000 0.194 180 D C 2.004 178.317 176.300 0.021 0.000 0.994 180 D CA 2.476 56.489 54.000 0.021 0.000 0.830 180 D CB -0.660 40.152 40.800 0.020 0.000 0.959 180 D HN 0.514 nan 8.370 nan 0.000 0.452 181 A N 0.508 123.338 122.820 0.016 0.000 1.917 181 A HA -0.196 4.125 4.320 0.000 0.000 0.219 181 A C 2.437 180.031 177.584 0.016 0.000 1.182 181 A CA 2.177 54.223 52.037 0.015 0.000 0.633 181 A CB -0.608 18.398 19.000 0.011 0.000 0.819 181 A HN 0.200 nan 8.150 nan 0.000 0.448 182 S N -0.861 114.849 115.700 0.017 0.000 2.387 182 S HA -0.075 4.395 4.470 0.000 0.000 0.226 182 S C 2.041 176.654 174.600 0.022 0.000 1.026 182 S CA 1.022 59.232 58.200 0.017 0.000 0.972 182 S CB -0.248 62.961 63.200 0.016 0.000 0.814 182 S HN 0.589 nan 8.310 nan 0.000 0.477 183 R N 1.301 121.816 120.500 0.025 0.000 2.081 183 R HA 0.011 4.352 4.340 0.000 0.000 0.235 183 R C 2.573 178.895 176.300 0.035 0.000 1.131 183 R CA 1.271 57.390 56.100 0.031 0.000 0.960 183 R CB -0.487 29.833 30.300 0.033 0.000 0.856 183 R HN 0.397 nan 8.270 nan 0.000 0.436 184 A N 0.986 123.826 122.820 0.034 0.000 1.933 184 A HA -0.206 4.115 4.320 0.000 0.000 0.218 184 A C 2.010 179.611 177.584 0.029 0.000 1.175 184 A CA 1.587 53.646 52.037 0.037 0.000 0.628 184 A CB -0.283 18.735 19.000 0.031 0.000 0.814 184 A HN 0.223 nan 8.150 nan 0.000 0.444 185 E N 0.394 120.608 120.200 0.022 0.000 2.106 185 E HA 0.006 4.356 4.350 0.000 0.000 0.192 185 E C 1.923 178.534 176.600 0.020 0.000 0.984 185 E CA 1.370 57.780 56.400 0.017 0.000 0.806 185 E CB -0.499 29.209 29.700 0.014 0.000 0.750 185 E HN 0.443 nan 8.360 nan 0.000 0.458 186 A N 0.251 123.085 122.820 0.024 0.000 2.070 186 A HA -0.101 4.219 4.320 0.000 0.000 0.220 186 A C 2.165 179.767 177.584 0.031 0.000 1.159 186 A CA 1.644 53.697 52.037 0.027 0.000 0.656 186 A CB -0.605 18.413 19.000 0.030 0.000 0.800 186 A HN 0.342 nan 8.150 nan 0.000 0.453 187 V N -3.382 116.552 119.914 0.033 0.000 3.647 187 V HA 0.206 4.326 4.120 0.000 0.000 0.279 187 V C 0.428 176.530 176.094 0.013 0.000 1.314 187 V CA -0.250 62.070 62.300 0.034 0.000 1.125 187 V CB -0.756 31.097 31.823 0.050 0.000 0.907 187 V HN 0.321 nan 8.190 nan 0.000 0.434 188 K N 1.690 122.095 120.400 0.008 0.000 2.412 188 K HA 0.451 4.771 4.320 0.000 0.000 0.281 188 K C 1.301 177.884 176.600 -0.028 0.000 1.027 188 K CA 0.815 57.096 56.287 -0.010 0.000 0.989 188 K CB 0.581 33.078 32.500 -0.005 0.000 0.935 188 K HN 0.579 nan 8.250 nan 0.000 0.475 189 G N 1.331 110.092 108.800 -0.065 0.000 2.205 189 G HA2 -0.322 3.639 3.960 0.000 0.000 0.261 189 G HA3 -0.322 3.639 3.960 0.000 0.000 0.261 189 G C 0.247 175.054 174.900 -0.155 0.000 0.980 189 G CA 0.137 45.179 45.100 -0.097 0.000 0.632 189 G HN 0.830 nan 8.290 nan 0.000 0.533 190 A N -0.367 122.381 122.820 -0.120 0.000 2.332 190 A HA 0.697 5.017 4.320 0.000 0.000 0.258 190 A C 0.998 178.395 177.584 -0.312 0.000 1.087 190 A CA 0.493 52.468 52.037 -0.105 0.000 0.802 190 A CB 0.283 19.284 19.000 0.001 0.000 1.042 190 A HN 0.410 nan 8.150 nan 0.000 0.489 191 H N 0.046 118.984 119.070 -0.220 0.000 2.516 191 H HA 0.204 4.761 4.556 0.000 0.000 0.284 191 H C -0.742 174.116 175.328 -0.784 0.000 0.999 191 H CA 0.903 56.606 56.048 -0.575 0.000 1.303 191 H CB 0.390 29.640 29.762 -0.852 0.000 1.452 191 H HN 0.599 nan 8.280 nan 0.000 0.530 192 F N 0.533 120.581 119.950 0.164 0.000 2.556 192 F HA 0.445 4.972 4.527 0.001 0.000 0.314 192 F C -0.531 175.329 175.800 0.100 0.000 1.106 192 F CA -1.042 57.022 58.000 0.107 0.000 0.911 192 F CB 2.299 41.411 39.000 0.186 0.000 1.190 192 F HN -0.369 nan 8.300 nan 0.000 0.448 193 V N 3.360 123.355 119.914 0.135 0.000 2.531 193 V HA 0.471 4.591 4.120 0.000 0.000 0.301 193 V C -1.049 175.005 176.094 -0.068 0.000 1.034 193 V CA -0.890 61.461 62.300 0.085 0.000 0.865 193 V CB 1.840 33.653 31.823 -0.017 0.000 0.995 193 V HN 0.507 nan 8.190 nan 0.000 0.424 194 F N 2.064 122.000 119.950 -0.024 0.000 2.482 194 F HA 0.636 5.163 4.527 0.000 0.000 0.331 194 F C 0.602 176.386 175.800 -0.026 0.000 1.115 194 F CA -0.636 57.329 58.000 -0.059 0.000 0.955 194 F CB 2.366 41.369 39.000 0.006 0.000 1.136 194 F HN 0.492 nan 8.300 nan 0.000 0.452 195 T N -0.072 114.539 114.554 0.095 0.000 2.788 195 T HA 0.695 5.045 4.350 0.000 0.000 0.296 195 T C -0.030 174.796 174.700 0.209 0.000 1.009 195 T CA -0.724 61.432 62.100 0.095 0.000 0.949 195 T CB 1.371 70.240 68.868 0.001 0.000 0.946 195 T HN 0.742 nan 8.240 nan 0.000 0.453 196 A N 2.888 125.845 122.820 0.228 0.000 2.911 196 A HA 0.740 5.060 4.320 0.000 0.000 0.304 196 A C 0.974 178.623 177.584 0.109 0.000 1.144 196 A CA -0.587 51.601 52.037 0.251 0.000 0.988 196 A CB -0.420 18.692 19.000 0.186 0.000 1.141 196 A HN 1.079 nan 8.150 nan 0.000 0.552 197 G N -0.348 108.507 108.800 0.093 0.000 2.599 197 G HA2 0.530 4.490 3.960 0.000 0.000 0.264 197 G HA3 0.530 4.490 3.960 0.000 0.000 0.264 197 G C 0.558 175.482 174.900 0.041 0.000 1.200 197 G CA 0.108 45.239 45.100 0.053 0.000 0.896 197 G HN 0.944 nan 8.290 nan 0.000 0.536 198 A N -0.256 122.579 122.820 0.025 0.000 2.475 198 A HA 0.332 4.652 4.320 0.000 0.000 0.239 198 A C 0.748 178.347 177.584 0.025 0.000 1.087 198 A CA -0.294 51.754 52.037 0.018 0.000 0.779 198 A CB 0.047 19.054 19.000 0.012 0.000 1.036 198 A HN 0.935 nan 8.150 nan 0.000 0.506 199 I N 0.521 121.103 120.570 0.021 0.000 2.752 199 I HA 0.351 4.522 4.170 0.000 0.000 0.287 199 I C 1.301 177.432 176.117 0.024 0.000 1.188 199 I CA 1.622 62.937 61.300 0.025 0.000 1.427 199 I CB 0.299 38.311 38.000 0.021 0.000 1.365 199 I HN 1.326 nan 8.210 nan 0.000 0.585 200 G N 6.336 115.152 108.800 0.026 0.000 2.176 200 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 200 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 200 G C -0.450 174.463 174.900 0.022 0.000 1.024 200 G CA 0.235 45.349 45.100 0.023 0.000 0.755 200 G HN 0.557 nan 8.290 nan 0.000 0.507 201 L N -0.619 120.619 121.223 0.024 0.000 2.401 201 L HA 0.621 4.961 4.340 0.000 0.000 0.266 201 L C 0.150 177.034 176.870 0.023 0.000 0.991 201 L CA -0.972 53.882 54.840 0.022 0.000 0.818 201 L CB 2.210 44.283 42.059 0.022 0.000 1.321 201 L HN 0.252 nan 8.230 nan 0.000 0.413 202 E N 2.371 122.585 120.200 0.022 0.000 2.200 202 E HA 0.345 4.695 4.350 0.000 0.000 0.283 202 E C -0.247 176.368 176.600 0.025 0.000 1.015 202 E CA -0.318 56.096 56.400 0.023 0.000 0.819 202 E CB 1.239 30.955 29.700 0.026 0.000 1.081 202 E HN 0.632 nan 8.360 nan 0.000 0.397 203 L N 4.026 125.263 121.223 0.023 0.000 2.642 203 L HA 0.240 4.580 4.340 0.000 0.000 0.233 203 L C 0.075 176.964 176.870 0.032 0.000 1.077 203 L CA -0.004 54.851 54.840 0.026 0.000 0.879 203 L CB 0.627 42.702 42.059 0.025 0.000 1.151 203 L HN 0.461 nan 8.230 nan 0.000 0.495 204 L N 1.460 122.702 121.223 0.032 0.000 2.454 204 L HA 0.531 4.871 4.340 0.000 0.000 0.258 204 L C -2.618 174.335 176.870 0.139 0.000 1.025 204 L CA -1.737 53.143 54.840 0.066 0.000 0.901 204 L CB 1.048 43.111 42.059 0.006 0.000 1.210 204 L HN -0.255 nan 8.230 nan 0.000 0.457 205 P HA 0.047 nan 4.420 nan 0.000 0.268 205 P C 0.409 177.831 177.300 0.204 0.000 1.208 205 P CA 0.053 63.230 63.100 0.128 0.000 0.777 205 P CB 0.643 32.383 31.700 0.066 0.000 0.875 206 Q N 2.377 122.253 119.800 0.128 0.000 2.062 206 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 206 Q C 1.771 177.600 176.000 -0.286 0.000 0.996 206 Q CA 2.434 58.209 55.803 -0.048 0.000 0.859 206 Q CB -0.681 28.005 28.738 -0.086 0.000 0.920 206 Q HN 0.549 nan 8.270 nan 0.000 0.415 207 A N -0.127 122.608 122.820 -0.141 0.000 2.172 207 A HA 0.016 4.337 4.320 0.000 0.000 0.216 207 A C 1.957 179.485 177.584 -0.093 0.000 1.154 207 A CA 1.286 53.238 52.037 -0.143 0.000 0.701 207 A CB -0.469 18.484 19.000 -0.079 0.000 0.789 207 A HN 0.519 nan 8.150 nan 0.000 0.465 208 A N -1.060 121.757 122.820 -0.006 0.000 2.208 208 A HA 0.170 4.490 4.320 0.000 0.000 0.209 208 A C 1.732 179.402 177.584 0.143 0.000 1.161 208 A CA 0.969 53.047 52.037 0.068 0.000 0.782 208 A CB -0.474 18.591 19.000 0.108 0.000 0.816 208 A HN 1.041 nan 8.150 nan 0.000 0.477 209 W N -2.083 119.190 121.300 -0.044 0.000 3.336 209 W HA 0.157 4.817 4.660 0.001 0.000 0.221 209 W C 0.889 177.379 176.519 -0.049 0.000 1.086 209 W CA 0.591 57.906 57.345 -0.050 0.000 1.457 209 W CB -0.237 29.188 29.460 -0.059 0.000 0.756 209 W HN 0.281 nan 8.180 nan 0.000 0.783 210 Q N 1.585 120.900 119.800 -0.809 0.000 2.437 210 Q HA -0.060 4.280 4.340 0.000 0.000 0.210 210 Q C 0.762 176.579 176.000 -0.305 0.000 0.972 210 Q CA 1.326 56.693 55.803 -0.726 0.000 0.903 210 Q CB -0.297 27.878 28.738 -0.937 0.000 0.967 210 Q HN 0.521 nan 8.270 nan 0.000 0.486 211 N N 0.348 118.925 118.700 -0.205 0.000 2.230 211 N HA 0.007 4.747 4.740 0.000 0.000 0.202 211 N C -0.479 174.991 175.510 -0.067 0.000 1.119 211 N CA -0.132 52.847 53.050 -0.118 0.000 0.851 211 N CB 0.563 38.990 38.487 -0.101 0.000 0.990 211 N HN -0.003 nan 8.380 nan 0.000 0.497 212 E N 0.910 121.083 120.200 -0.045 0.000 2.035 212 E HA 0.129 4.479 4.350 0.000 0.000 0.271 212 E C 0.767 177.349 176.600 -0.031 0.000 0.953 212 E CA -0.481 55.904 56.400 -0.025 0.000 0.777 212 E CB 0.510 30.211 29.700 0.003 0.000 1.104 212 E HN 0.171 nan 8.360 nan 0.000 0.408 213 S N 2.170 117.845 115.700 -0.042 0.000 2.400 213 S HA -0.249 4.221 4.470 0.000 0.000 0.232 213 S C 1.778 176.336 174.600 -0.070 0.000 1.025 213 S CA 1.413 59.588 58.200 -0.042 0.000 0.993 213 S CB -0.487 62.692 63.200 -0.035 0.000 0.808 213 S HN 0.476 nan 8.310 nan 0.000 0.478 214 S N 1.630 117.255 115.700 -0.126 0.000 2.423 214 S HA 0.145 4.615 4.470 0.000 0.000 0.231 214 S C 0.816 175.233 174.600 -0.304 0.000 1.014 214 S CA 0.053 58.092 58.200 -0.267 0.000 0.965 214 S CB -0.960 62.009 63.200 -0.385 0.000 0.785 214 S HN 0.576 nan 8.310 nan 0.000 0.495 215 I N 2.450 122.925 120.570 -0.157 0.000 2.598 215 I HA 0.066 4.236 4.170 0.000 0.000 0.284 215 I C 1.297 177.396 176.117 -0.030 0.000 1.140 215 I CA 0.159 61.401 61.300 -0.097 0.000 1.420 215 I CB 0.695 38.722 38.000 0.045 0.000 1.387 215 I HN 0.322 nan 8.210 nan 0.000 0.553 216 E N 5.773 125.928 120.200 -0.075 0.000 2.132 216 E HA 0.283 4.633 4.350 0.000 0.000 0.193 216 E C -0.088 176.604 176.600 0.153 0.000 0.951 216 E CA 0.571 56.994 56.400 0.037 0.000 0.843 216 E CB 0.576 30.280 29.700 0.007 0.000 0.807 216 E HN 0.488 nan 8.360 nan 0.000 0.467 217 I N 1.221 121.914 120.570 0.205 0.000 2.686 217 I HA 0.248 4.418 4.170 0.000 0.000 0.295 217 I C -0.832 175.315 176.117 0.050 0.000 1.114 217 I CA -1.219 60.212 61.300 0.219 0.000 1.038 217 I CB 2.449 40.662 38.000 0.355 0.000 1.238 217 I HN -0.172 nan 8.210 nan 0.000 0.420 218 V N 1.831 121.663 119.914 -0.137 0.000 2.864 218 V HA 1.038 5.158 4.120 0.000 0.000 0.314 218 V C -0.501 175.350 176.094 -0.405 0.000 1.073 218 V CA -0.574 61.499 62.300 -0.378 0.000 0.956 218 V CB 1.711 33.117 31.823 -0.694 0.000 1.023 218 V HN 0.894 nan 8.190 nan 0.000 0.435 219 A N 1.931 124.401 122.820 -0.583 0.000 2.486 219 A HA 0.817 5.137 4.320 0.000 0.000 0.300 219 A C -1.575 175.712 177.584 -0.494 0.000 1.048 219 A CA -0.337 51.366 52.037 -0.558 0.000 0.696 219 A CB 1.893 20.353 19.000 -0.900 0.000 1.278 219 A HN 1.071 nan 8.150 nan 0.000 0.405 220 D N 0.408 120.573 120.400 -0.392 0.000 2.787 220 D HA 0.517 5.158 4.640 0.000 0.000 0.246 220 D C -0.597 175.561 176.300 -0.236 0.000 1.150 220 D CA -0.177 53.663 54.000 -0.267 0.000 0.864 220 D CB 1.043 41.739 40.800 -0.173 0.000 1.481 220 D HN 0.407 nan 8.370 nan 0.000 0.509 221 Y N 1.488 121.803 120.300 0.024 0.000 2.462 221 Y HA 0.173 4.723 4.550 0.000 0.000 0.261 221 Y C 0.881 176.792 175.900 0.018 0.000 1.146 221 Y CA -0.487 57.631 58.100 0.031 0.000 1.283 221 Y CB 0.330 38.812 38.460 0.037 0.000 1.090 221 Y HN 0.294 nan 8.280 nan 0.000 0.526 222 N N 1.203 119.985 118.700 0.137 0.000 2.408 222 N HA 0.240 4.980 4.740 0.000 0.000 0.257 222 N C 0.368 175.913 175.510 0.059 0.000 1.064 222 N CA 0.232 53.334 53.050 0.086 0.000 0.952 222 N CB 1.457 39.980 38.487 0.060 0.000 1.093 222 N HN 0.178 nan 8.380 nan 0.000 0.490 223 A N 3.344 126.200 122.820 0.059 0.000 2.267 223 A HA 0.069 4.389 4.320 0.000 0.000 0.213 223 A C 0.699 178.307 177.584 0.040 0.000 1.192 223 A CA 0.084 52.151 52.037 0.050 0.000 0.851 223 A CB -0.204 18.831 19.000 0.058 0.000 0.881 223 A HN 0.732 nan 8.150 nan 0.000 0.494 224 Q N 1.102 120.924 119.800 0.036 0.000 2.340 224 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 224 Q C -2.832 173.185 176.000 0.027 0.000 0.964 224 Q CA -2.566 53.255 55.803 0.031 0.000 0.900 224 Q CB 1.395 30.150 28.738 0.029 0.000 1.228 224 Q HN 0.078 nan 8.270 nan 0.000 0.449 225 P HA 0.015 nan 4.420 nan 0.000 0.265 225 P C -2.482 174.831 177.300 0.022 0.000 1.193 225 P CA -0.643 62.471 63.100 0.023 0.000 0.765 225 P CB 0.111 31.824 31.700 0.023 0.000 0.823 226 P HA 0.089 nan 4.420 nan 0.000 0.276 226 P C -0.276 177.037 177.300 0.020 0.000 1.235 226 P CA 0.168 63.280 63.100 0.021 0.000 0.772 226 P CB 0.615 32.327 31.700 0.021 0.000 0.871 227 L N 2.176 123.410 121.223 0.018 0.000 2.482 227 L HA 0.093 4.433 4.340 0.000 0.000 0.273 227 L C 2.295 179.168 176.870 0.005 0.000 1.228 227 L CA 0.062 54.909 54.840 0.011 0.000 0.827 227 L CB -0.312 41.748 42.059 0.002 0.000 1.099 227 L HN 0.506 nan 8.230 nan 0.000 0.494 228 G N 2.635 111.434 108.800 -0.002 0.000 2.442 228 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 228 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 228 G C 0.646 175.526 174.900 -0.034 0.000 1.141 228 G CA 0.362 45.458 45.100 -0.007 0.000 0.763 228 G HN 0.430 nan 8.290 nan 0.000 0.554 229 I N 0.969 121.496 120.570 -0.072 0.000 2.406 229 I HA 0.408 4.579 4.170 0.000 0.000 0.290 229 I C 0.707 176.818 176.117 -0.011 0.000 0.999 229 I CA -0.944 60.288 61.300 -0.113 0.000 1.124 229 I CB 1.937 39.739 38.000 -0.331 0.000 1.289 229 I HN 0.049 nan 8.210 nan 0.000 0.441 230 G N 2.878 111.742 108.800 0.107 0.000 2.476 230 G HA2 0.454 4.415 3.960 0.000 0.000 0.269 230 G HA3 0.454 4.415 3.960 0.000 0.000 0.269 230 G C 0.844 175.864 174.900 0.200 0.000 1.195 230 G CA 0.337 45.514 45.100 0.128 0.000 0.843 230 G HN 1.069 nan 8.290 nan 0.000 0.545 231 G N -0.227 108.626 108.800 0.088 0.000 2.176 231 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 231 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 231 G C 0.388 175.253 174.900 -0.059 0.000 0.979 231 G CA 0.772 45.894 45.100 0.036 0.000 0.641 231 G HN 1.622 nan 8.290 nan 0.000 0.530 232 I N -2.683 117.863 120.570 -0.041 0.000 3.170 232 I HA 0.908 5.079 4.170 0.000 0.000 0.312 232 I C -0.681 175.459 176.117 0.039 0.000 1.085 232 I CA -1.454 59.805 61.300 -0.068 0.000 0.999 232 I CB 2.109 40.017 38.000 -0.153 0.000 1.233 232 I HN -0.046 nan 8.210 nan 0.000 0.467 233 D N 1.121 121.572 120.400 0.086 0.000 2.248 233 D HA 0.607 5.247 4.640 0.000 0.000 0.246 233 D C 0.831 177.154 176.300 0.039 0.000 1.027 233 D CA -0.286 53.753 54.000 0.065 0.000 0.853 233 D CB 2.315 43.164 40.800 0.081 0.000 1.243 233 D HN 0.746 nan 8.370 nan 0.000 0.462 234 A N 1.930 124.768 122.820 0.031 0.000 2.032 234 A HA -0.171 4.150 4.320 0.000 0.000 0.221 234 A C 1.896 179.501 177.584 0.035 0.000 1.165 234 A CA 2.183 54.236 52.037 0.027 0.000 0.645 234 A CB -0.974 18.046 19.000 0.034 0.000 0.807 234 A HN 0.711 nan 8.150 nan 0.000 0.453 235 T N -2.492 112.084 114.554 0.037 0.000 3.113 235 T HA 0.056 4.406 4.350 0.000 0.000 0.256 235 T C 0.076 174.789 174.700 0.021 0.000 1.131 235 T CA 0.171 62.292 62.100 0.035 0.000 1.074 235 T CB -0.425 68.462 68.868 0.031 0.000 0.944 235 T HN 0.278 nan 8.240 nan 0.000 0.516 236 D N 2.438 122.848 120.400 0.016 0.000 2.488 236 D HA 0.176 4.816 4.640 0.000 0.000 0.238 236 D C 0.122 176.364 176.300 -0.096 0.000 1.138 236 D CA 0.670 54.653 54.000 -0.027 0.000 0.873 236 D CB 0.638 41.449 40.800 0.018 0.000 1.183 236 D HN 0.432 nan 8.370 nan 0.000 0.458 237 K N 0.999 121.274 120.400 -0.208 0.000 2.992 237 K HA 0.394 4.714 4.320 0.000 0.000 0.178 237 K C 0.212 176.422 176.600 -0.650 0.000 1.122 237 K CA -0.331 55.771 56.287 -0.309 0.000 0.926 237 K CB -0.001 32.498 32.500 -0.001 0.000 1.121 237 K HN 0.538 nan 8.250 nan 0.000 0.610 238 G N 2.099 110.103 108.800 -1.327 0.000 2.141 238 G HA2 -0.274 3.687 3.960 0.000 0.000 0.231 238 G HA3 -0.274 3.687 3.960 0.000 0.000 0.231 238 G C -0.110 174.566 174.900 -0.373 0.000 0.984 238 G CA 0.134 44.704 45.100 -0.883 0.000 0.660 238 G HN 0.480 nan 8.290 nan 0.000 0.525 239 K N 0.988 121.211 120.400 -0.295 0.000 2.448 239 K HA 0.262 4.582 4.320 0.000 0.000 0.278 239 K C 0.250 176.765 176.600 -0.141 0.000 1.009 239 K CA 0.175 56.354 56.287 -0.181 0.000 0.995 239 K CB 0.210 32.636 32.500 -0.123 0.000 0.917 239 K HN 0.423 nan 8.250 nan 0.000 0.481 240 E N 3.098 123.173 120.200 -0.209 0.000 2.227 240 E HA 0.123 4.473 4.350 0.000 0.000 0.282 240 E C -1.322 175.097 176.600 -0.302 0.000 1.015 240 E CA -0.445 55.877 56.400 -0.130 0.000 0.823 240 E CB 0.861 30.510 29.700 -0.084 0.000 1.081 240 E HN 0.405 nan 8.360 nan 0.000 0.396 241 Y N 1.503 121.841 120.300 0.064 0.000 2.426 241 Y HA 0.323 4.873 4.550 0.000 0.000 0.325 241 Y C 0.932 176.842 175.900 0.018 0.000 0.989 241 Y CA 0.018 58.149 58.100 0.053 0.000 1.284 241 Y CB 1.531 40.074 38.460 0.137 0.000 1.104 241 Y HN 0.879 nan 8.280 nan 0.000 0.481 242 G N 2.289 111.125 108.800 0.061 0.000 2.591 242 G HA2 -0.341 3.620 3.960 0.000 0.000 0.298 242 G HA3 -0.341 3.620 3.960 0.000 0.000 0.298 242 G C 1.216 176.143 174.900 0.045 0.000 1.195 242 G CA 0.137 45.256 45.100 0.032 0.000 0.989 242 G HN 1.126 nan 8.290 nan 0.000 0.551 243 G N 0.454 109.284 108.800 0.049 0.000 3.262 243 G HA2 0.486 4.446 3.960 0.000 0.000 0.228 243 G HA3 0.486 4.446 3.960 0.000 0.000 0.228 243 G C 0.480 175.438 174.900 0.097 0.000 1.197 243 G CA 1.112 46.246 45.100 0.056 0.000 0.819 243 G HN 0.735 nan 8.290 nan 0.000 0.531 244 K N -0.459 120.032 120.400 0.152 0.000 2.395 244 K HA 0.710 5.030 4.320 0.000 0.000 0.247 244 K C -0.940 175.801 176.600 0.234 0.000 0.973 244 K CA -1.012 55.407 56.287 0.220 0.000 0.828 244 K CB 1.976 34.683 32.500 0.345 0.000 1.272 244 K HN -0.107 nan 8.250 nan 0.000 0.439 245 R N 0.362 120.981 120.500 0.199 0.000 2.589 245 R HA 0.635 4.976 4.340 0.000 0.000 0.293 245 R C -1.344 175.006 176.300 0.084 0.000 0.963 245 R CA -0.369 55.801 56.100 0.118 0.000 0.905 245 R CB 2.027 32.386 30.300 0.098 0.000 1.144 245 R HN 0.776 nan 8.270 nan 0.000 0.459 246 A N 2.806 125.617 122.820 -0.015 0.000 2.365 246 A HA 0.766 5.086 4.320 0.000 0.000 0.318 246 A C -1.478 175.919 177.584 -0.312 0.000 1.091 246 A CA -0.524 51.451 52.037 -0.104 0.000 0.763 246 A CB 0.814 19.785 19.000 -0.048 0.000 1.248 246 A HN 0.567 nan 8.150 nan 0.000 0.442 247 F N 1.258 121.116 119.950 -0.153 0.000 2.499 247 F HA 0.563 5.090 4.527 0.001 0.000 0.333 247 F C 0.931 176.629 175.800 -0.170 0.000 1.138 247 F CA -0.265 57.655 58.000 -0.134 0.000 0.945 247 F CB 2.292 41.193 39.000 -0.165 0.000 1.181 247 F HN 0.767 nan 8.300 nan 0.000 0.435 248 G N 0.842 109.659 108.800 0.027 0.000 2.502 248 G HA2 0.480 4.440 3.960 0.000 0.000 0.305 248 G HA3 0.480 4.440 3.960 0.000 0.000 0.305 248 G C 0.768 175.679 174.900 0.020 0.000 1.190 248 G CA -0.230 44.865 45.100 -0.009 0.000 0.933 248 G HN 0.821 nan 8.290 nan 0.000 0.503 249 A N -0.078 122.751 122.820 0.016 0.000 1.940 249 A HA -0.052 4.268 4.320 0.000 0.000 0.219 249 A C 2.321 179.958 177.584 0.087 0.000 1.176 249 A CA 1.316 53.389 52.037 0.061 0.000 0.631 249 A CB -0.436 18.610 19.000 0.076 0.000 0.814 249 A HN 0.515 nan 8.150 nan 0.000 0.446 250 L N -1.113 120.155 121.223 0.074 0.000 2.156 250 L HA -0.038 4.303 4.340 0.000 0.000 0.208 250 L C 2.802 179.726 176.870 0.091 0.000 1.095 250 L CA 0.814 55.702 54.840 0.081 0.000 0.770 250 L CB -0.751 41.347 42.059 0.065 0.000 0.914 250 L HN 0.488 nan 8.230 nan 0.000 0.439 251 G N 0.429 109.284 108.800 0.091 0.000 2.422 251 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 251 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 251 G C 1.588 176.579 174.900 0.152 0.000 1.146 251 G CA 0.595 45.764 45.100 0.116 0.000 0.769 251 G HN 0.270 nan 8.290 nan 0.000 0.547 252 I N 1.020 121.678 120.570 0.147 0.000 2.333 252 I HA 0.002 4.172 4.170 0.000 0.000 0.246 252 I C 3.041 179.243 176.117 0.143 0.000 1.106 252 I CA 0.789 62.173 61.300 0.140 0.000 1.411 252 I CB -0.334 37.737 38.000 0.118 0.000 1.082 252 I HN 0.227 nan 8.210 nan 0.000 0.420 253 G N 0.563 109.447 108.800 0.140 0.000 2.462 253 G HA2 -0.199 3.762 3.960 0.000 0.000 0.220 253 G HA3 -0.199 3.762 3.960 0.000 0.000 0.220 253 G C 1.698 176.681 174.900 0.139 0.000 1.121 253 G CA 0.836 46.022 45.100 0.143 0.000 0.758 253 G HN 0.502 nan 8.290 nan 0.000 0.559 254 G N 0.716 109.588 108.800 0.119 0.000 2.422 254 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 254 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 254 G C 1.690 176.652 174.900 0.103 0.000 1.146 254 G CA 1.036 46.198 45.100 0.103 0.000 0.769 254 G HN 0.427 nan 8.290 nan 0.000 0.547 255 L N 0.729 122.017 121.223 0.109 0.000 2.072 255 L HA 0.171 4.511 4.340 0.000 0.000 0.205 255 L C 2.525 179.466 176.870 0.118 0.000 1.079 255 L CA 2.006 56.906 54.840 0.101 0.000 0.752 255 L CB -0.480 41.636 42.059 0.094 0.000 0.906 255 L HN 0.109 nan 8.230 nan 0.000 0.436 256 K N -0.051 120.432 120.400 0.138 0.000 2.074 256 K HA -0.241 4.080 4.320 0.000 0.000 0.209 256 K C 2.146 178.869 176.600 0.205 0.000 1.048 256 K CA 2.206 58.590 56.287 0.162 0.000 0.926 256 K CB -0.727 31.870 32.500 0.161 0.000 0.713 256 K HN 0.377 nan 8.250 nan 0.000 0.444 257 L N 1.841 123.182 121.223 0.197 0.000 1.994 257 L HA -0.148 4.192 4.340 0.000 0.000 0.208 257 L C 2.212 179.155 176.870 0.123 0.000 1.071 257 L CA 1.930 56.883 54.840 0.188 0.000 0.745 257 L CB -0.471 41.669 42.059 0.135 0.000 0.892 257 L HN 0.118 nan 8.230 nan 0.000 0.431 258 K N -0.931 119.526 120.400 0.095 0.000 2.097 258 K HA -0.184 4.137 4.320 0.000 0.000 0.206 258 K C 2.012 178.663 176.600 0.085 0.000 1.049 258 K CA 1.538 57.865 56.287 0.067 0.000 0.933 258 K CB -0.448 32.086 32.500 0.056 0.000 0.717 258 K HN 0.266 nan 8.250 nan 0.000 0.442 259 L N 0.605 121.897 121.223 0.116 0.000 2.017 259 L HA -0.189 4.151 4.340 0.000 0.000 0.208 259 L C 2.268 179.241 176.870 0.171 0.000 1.073 259 L CA 1.862 56.778 54.840 0.126 0.000 0.745 259 L CB -0.644 41.492 42.059 0.128 0.000 0.894 259 L HN 0.253 nan 8.230 nan 0.000 0.432 260 H N -0.669 118.450 119.070 0.082 0.000 2.319 260 H HA -0.178 4.378 4.556 0.000 0.000 0.299 260 H C 2.371 177.713 175.328 0.023 0.000 1.092 260 H CA 1.662 57.760 56.048 0.084 0.000 1.302 260 H CB 0.161 30.006 29.762 0.138 0.000 1.373 260 H HN 0.300 nan 8.280 nan 0.000 0.497 261 R N 0.060 120.614 120.500 0.089 0.000 2.083 261 R HA -0.114 4.226 4.340 0.000 0.000 0.237 261 R C 2.611 178.919 176.300 0.014 0.000 1.137 261 R CA 1.081 57.171 56.100 -0.016 0.000 0.951 261 R CB -0.257 30.020 30.300 -0.039 0.000 0.851 261 R HN 0.340 nan 8.270 nan 0.000 0.434 262 A N 0.378 123.220 122.820 0.036 0.000 1.969 262 A HA -0.148 4.173 4.320 0.000 0.000 0.218 262 A C 2.333 179.901 177.584 -0.026 0.000 1.169 262 A CA 1.204 53.252 52.037 0.018 0.000 0.635 262 A CB -0.646 18.377 19.000 0.038 0.000 0.810 262 A HN 0.442 nan 8.150 nan 0.000 0.445 263 C N -0.449 118.833 119.300 -0.031 0.000 2.446 263 C HA -0.066 4.394 4.460 0.000 0.000 0.277 263 C C 2.508 177.304 174.990 -0.323 0.000 1.275 263 C CA 0.663 59.543 59.018 -0.229 0.000 1.727 263 C CB -1.025 26.658 27.740 -0.095 0.000 2.010 263 C HN 0.582 nan 8.230 nan 0.000 0.486 264 I N 1.725 122.232 120.570 -0.105 0.000 2.226 264 I HA -0.186 3.984 4.170 0.000 0.000 0.245 264 I C 2.775 178.860 176.117 -0.054 0.000 1.100 264 I CA 1.996 63.245 61.300 -0.086 0.000 1.374 264 I CB -1.691 36.300 38.000 -0.015 0.000 1.057 264 I HN 0.274 nan 8.210 nan 0.000 0.413 265 A N 0.730 123.548 122.820 -0.002 0.000 1.908 265 A HA -0.204 4.117 4.320 0.000 0.000 0.218 265 A C 2.253 179.855 177.584 0.029 0.000 1.181 265 A CA 1.427 53.509 52.037 0.076 0.000 0.627 265 A CB -0.396 18.626 19.000 0.036 0.000 0.818 265 A HN 0.252 nan 8.150 nan 0.000 0.445 266 K N -0.018 120.310 120.400 -0.120 0.000 2.147 266 K HA -0.040 4.280 4.320 0.000 0.000 0.205 266 K C 1.785 178.279 176.600 -0.176 0.000 1.049 266 K CA 1.004 57.208 56.287 -0.140 0.000 0.936 266 K CB -0.650 31.692 32.500 -0.264 0.000 0.722 266 K HN 0.599 nan 8.250 nan 0.000 0.446 267 L N -0.411 120.596 121.223 -0.360 0.000 2.187 267 L HA -0.130 4.210 4.340 0.000 0.000 0.213 267 L C 1.747 178.366 176.870 -0.419 0.000 1.100 267 L CA 1.175 55.759 54.840 -0.426 0.000 0.765 267 L CB -0.444 41.238 42.059 -0.629 0.000 0.904 267 L HN 0.036 nan 8.230 nan 0.000 0.437 268 F N -0.633 119.301 119.950 -0.026 0.000 2.765 268 F HA 0.051 4.578 4.527 0.000 0.000 0.302 268 F C 2.010 177.810 175.800 -0.000 0.000 1.111 268 F CA 0.052 58.048 58.000 -0.007 0.000 1.359 268 F CB -0.069 38.923 39.000 -0.014 0.000 1.097 268 F HN 0.025 nan 8.300 nan 0.000 0.577 269 E N -0.031 120.239 120.200 0.116 0.000 2.478 269 E HA 0.040 4.391 4.350 0.000 0.000 0.194 269 E C 0.611 177.247 176.600 0.061 0.000 1.045 269 E CA 0.342 56.794 56.400 0.086 0.000 0.868 269 E CB 0.318 30.062 29.700 0.073 0.000 0.885 269 E HN 0.316 nan 8.360 nan 0.000 0.505 270 S N -1.199 114.530 115.700 0.048 0.000 2.611 270 S HA 0.199 4.669 4.470 0.000 0.000 0.268 270 S C -0.013 174.586 174.600 -0.003 0.000 1.156 270 S CA -0.452 57.762 58.200 0.023 0.000 0.817 270 S CB 1.276 64.493 63.200 0.029 0.000 1.122 270 S HN -0.026 nan 8.310 nan 0.000 0.466 271 S N -0.835 114.843 115.700 -0.038 0.000 2.602 271 S HA 0.396 4.866 4.470 0.000 0.000 0.240 271 S C 0.066 174.584 174.600 -0.136 0.000 0.992 271 S CA -0.326 57.822 58.200 -0.087 0.000 0.971 271 S CB -0.582 62.552 63.200 -0.109 0.000 0.855 271 S HN 0.735 nan 8.310 nan 0.000 0.481 272 E N 0.819 120.972 120.200 -0.078 0.000 2.714 272 E HA 0.238 4.588 4.350 0.000 0.000 0.219 272 E C 0.698 177.297 176.600 -0.003 0.000 0.979 272 E CA -0.459 55.891 56.400 -0.084 0.000 1.092 272 E CB 0.725 30.381 29.700 -0.073 0.000 1.049 272 E HN 0.514 nan 8.360 nan 0.000 0.487 273 G N 1.173 110.017 108.800 0.072 0.000 2.442 273 G HA2 0.321 4.281 3.960 0.000 0.000 0.249 273 G HA3 0.321 4.281 3.960 0.000 0.000 0.249 273 G C -0.135 174.905 174.900 0.232 0.000 1.263 273 G CA -0.137 45.083 45.100 0.200 0.000 0.846 273 G HN 0.018 nan 8.290 nan 0.000 0.555 274 V N 3.102 123.106 119.914 0.149 0.000 2.340 274 V HA 0.241 4.361 4.120 0.000 0.000 0.277 274 V C -0.962 175.199 176.094 0.111 0.000 1.017 274 V CA -0.650 61.775 62.300 0.209 0.000 0.820 274 V CB 0.790 32.685 31.823 0.120 0.000 1.028 274 V HN 0.608 nan 8.190 nan 0.000 0.436 275 F N 3.324 123.394 119.950 0.199 0.000 2.384 275 F HA 0.457 4.984 4.527 0.000 0.000 0.359 275 F C 0.664 176.484 175.800 0.034 0.000 1.143 275 F CA -0.167 57.898 58.000 0.109 0.000 1.216 275 F CB 0.316 39.358 39.000 0.068 0.000 1.512 275 F HN 0.449 nan 8.300 nan 0.000 0.573 276 D N 0.908 121.359 120.400 0.085 0.000 2.627 276 D HA 0.518 5.158 4.640 0.000 0.000 0.259 276 D C 1.462 177.789 176.300 0.045 0.000 1.164 276 D CA -0.037 53.971 54.000 0.013 0.000 1.087 276 D CB 1.592 42.453 40.800 0.102 0.000 1.217 276 D HN 0.292 nan 8.370 nan 0.000 0.630 277 A N 0.211 123.078 122.820 0.078 0.000 1.903 277 A HA -0.256 4.064 4.320 0.000 0.000 0.219 277 A C 1.849 179.478 177.584 0.075 0.000 1.191 277 A CA 2.416 54.492 52.037 0.064 0.000 0.638 277 A CB -0.823 18.202 19.000 0.042 0.000 0.823 277 A HN 0.654 nan 8.150 nan 0.000 0.451 278 E N -0.773 119.498 120.200 0.118 0.000 2.051 278 E HA -0.176 4.175 4.350 0.000 0.000 0.192 278 E C 2.064 178.694 176.600 0.051 0.000 0.991 278 E CA 1.447 57.907 56.400 0.100 0.000 0.799 278 E CB -0.188 29.580 29.700 0.114 0.000 0.748 278 E HN 0.645 nan 8.360 nan 0.000 0.449 279 E N 0.373 120.534 120.200 -0.065 0.000 2.152 279 E HA -0.041 4.310 4.350 0.000 0.000 0.192 279 E C 1.749 178.292 176.600 -0.096 0.000 0.983 279 E CA 0.635 56.892 56.400 -0.239 0.000 0.818 279 E CB -0.024 29.276 29.700 -0.667 0.000 0.758 279 E HN 0.274 nan 8.360 nan 0.000 0.467 280 I N -0.308 120.298 120.570 0.059 0.000 2.353 280 I HA -0.232 3.938 4.170 0.000 0.000 0.248 280 I C 1.920 178.137 176.117 0.167 0.000 1.119 280 I CA 0.869 62.292 61.300 0.205 0.000 1.417 280 I CB -0.257 37.855 38.000 0.186 0.000 1.078 280 I HN 0.181 nan 8.210 nan 0.000 0.421 281 Y N 2.102 122.404 120.300 0.004 0.000 2.242 281 Y HA -0.250 4.300 4.550 0.000 0.000 0.291 281 Y C 2.534 178.430 175.900 -0.007 0.000 1.137 281 Y CA 1.597 59.688 58.100 -0.016 0.000 1.181 281 Y CB -0.303 38.122 38.460 -0.058 0.000 0.989 281 Y HN 0.011 nan 8.280 nan 0.000 0.527 282 K N -0.287 120.056 120.400 -0.095 0.000 2.063 282 K HA -0.220 4.101 4.320 0.000 0.000 0.208 282 K C 2.031 178.552 176.600 -0.131 0.000 1.048 282 K CA 1.793 57.978 56.287 -0.169 0.000 0.928 282 K CB -0.503 31.952 32.500 -0.075 0.000 0.713 282 K HN 0.383 nan 8.250 nan 0.000 0.442 283 L N 0.875 122.088 121.223 -0.017 0.000 2.109 283 L HA 0.040 4.381 4.340 0.000 0.000 0.207 283 L C 2.203 179.066 176.870 -0.012 0.000 1.086 283 L CA 1.878 56.739 54.840 0.034 0.000 0.760 283 L CB -0.725 41.428 42.059 0.157 0.000 0.910 283 L HN 0.247 nan 8.230 nan 0.000 0.437 284 A N -0.393 122.409 122.820 -0.030 0.000 1.908 284 A HA -0.253 4.068 4.320 0.000 0.000 0.218 284 A C 2.306 179.823 177.584 -0.112 0.000 1.181 284 A CA 2.018 54.036 52.037 -0.031 0.000 0.627 284 A CB -0.518 18.502 19.000 0.034 0.000 0.818 284 A HN 0.517 nan 8.150 nan 0.000 0.445 285 K N -0.433 119.809 120.400 -0.263 0.000 2.097 285 K HA -0.151 4.170 4.320 0.000 0.000 0.206 285 K C 1.852 178.378 176.600 -0.123 0.000 1.049 285 K CA 1.528 57.666 56.287 -0.248 0.000 0.933 285 K CB -0.171 32.102 32.500 -0.378 0.000 0.717 285 K HN 0.632 nan 8.250 nan 0.000 0.442 286 E N 0.210 120.354 120.200 -0.093 0.000 2.204 286 E HA -0.083 4.267 4.350 0.000 0.000 0.194 286 E C 1.745 178.333 176.600 -0.020 0.000 0.989 286 E CA 0.949 57.322 56.400 -0.044 0.000 0.824 286 E CB 0.102 29.788 29.700 -0.023 0.000 0.756 286 E HN 0.308 nan 8.360 nan 0.000 0.477 287 M N -0.041 119.551 119.600 -0.014 0.000 2.461 287 M HA 0.180 4.661 4.480 0.000 0.000 0.255 287 M C 1.077 177.385 176.300 0.013 0.000 1.137 287 M CA -0.283 55.021 55.300 0.008 0.000 1.086 287 M CB 0.473 33.087 32.600 0.024 0.000 1.356 287 M HN -0.057 nan 8.290 nan 0.000 0.487 288 A N 0.000 122.820 122.820 0.000 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.045 52.037 0.014 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486