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 1z7q_1_U DATA FIRST_RESID 5 DATA SEQUENCE TGYDLSNSVF SPDGRNFQVE YAVKAVENGT TSIGIKCNDG VVFAVEKLIT DATA SEQUENCE SKLLVPQKNV KIQVVDRHIG CVYSGLIPDG RHLVNRGREE AASFKKLYKT DATA SEQUENCE PIPIPAFADR LGQYVQAHTL YNSVRPFGVS TIFGGVDKNG AHLYMLEPSG DATA SEQUENCE SYWGYKGAAT GKGRQSAKAE LEKLVDHHPE GLSAREAVKQ AAKIIYLAHE DATA SEQUENCE DNKEKDFELE ISWCSLSETN GLHKFVKGDL LQEAIDFAQK EIN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.686 174.700 -0.023 0.000 1.109 5 T CA 0.000 62.141 62.100 0.068 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 G N -0.515 108.164 108.800 -0.202 0.000 3.377 6 G HA2 0.277 4.237 3.960 -0.000 0.000 0.257 6 G HA3 0.277 4.237 3.960 -0.000 0.000 0.257 6 G C 0.067 174.789 174.900 -0.296 0.000 1.038 6 G CA -0.262 44.674 45.100 -0.274 0.000 0.809 6 G HN 0.697 nan 8.290 nan 0.000 0.526 7 Y N 1.082 121.464 120.300 0.137 0.000 2.457 7 Y HA 0.149 4.699 4.550 -0.000 0.000 0.263 7 Y C 1.354 177.409 175.900 0.258 0.000 1.164 7 Y CA -0.157 58.059 58.100 0.193 0.000 1.274 7 Y CB 0.663 39.288 38.460 0.276 0.000 1.097 7 Y HN 0.280 nan 8.280 nan 0.000 0.523 8 D N -1.270 119.300 120.400 0.282 0.000 2.462 8 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 8 D C 0.996 177.384 176.300 0.147 0.000 1.173 8 D CA 0.209 54.328 54.000 0.199 0.000 0.831 8 D CB -0.469 40.412 40.800 0.135 0.000 1.001 8 D HN 0.313 nan 8.370 nan 0.000 0.499 9 L N -0.281 121.006 121.223 0.106 0.000 2.262 9 L HA 0.184 4.524 4.340 -0.000 0.000 0.197 9 L C 0.891 177.795 176.870 0.056 0.000 1.073 9 L CA 0.349 55.235 54.840 0.076 0.000 0.800 9 L CB -0.213 41.869 42.059 0.038 0.000 0.987 9 L HN -0.153 nan 8.230 nan 0.000 0.470 10 S N 0.371 116.095 115.700 0.041 0.000 2.632 10 S HA 0.079 4.549 4.470 -0.000 0.000 0.271 10 S C 0.604 175.206 174.600 0.003 0.000 1.260 10 S CA -0.456 57.755 58.200 0.020 0.000 1.010 10 S CB 1.559 64.766 63.200 0.010 0.000 0.965 10 S HN 0.179 nan 8.310 nan 0.000 0.534 11 N N 0.834 119.526 118.700 -0.013 0.000 2.415 11 N HA 0.016 4.756 4.740 -0.000 0.000 0.176 11 N C 1.243 176.691 175.510 -0.104 0.000 1.042 11 N CA 0.725 53.751 53.050 -0.039 0.000 0.902 11 N CB 0.048 38.527 38.487 -0.012 0.000 0.986 11 N HN 0.395 nan 8.380 nan 0.000 0.447 12 S N -0.655 114.979 115.700 -0.109 0.000 2.421 12 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 12 S C 0.461 174.891 174.600 -0.283 0.000 1.035 12 S CA -0.199 57.885 58.200 -0.192 0.000 0.953 12 S CB 0.208 63.334 63.200 -0.124 0.000 0.810 12 S HN 0.079 nan 8.310 nan 0.000 0.497 13 V N 3.536 123.360 119.914 -0.150 0.000 2.720 13 V HA -0.021 4.099 4.120 -0.000 0.000 0.307 13 V C -0.170 175.841 176.094 -0.138 0.000 1.071 13 V CA 0.449 62.701 62.300 -0.080 0.000 1.199 13 V CB -0.490 31.372 31.823 0.065 0.000 0.900 13 V HN 0.220 nan 8.190 nan 0.000 0.494 14 F N 3.169 123.122 119.950 0.006 0.000 2.404 14 F HA 0.436 4.963 4.527 0.000 0.000 0.339 14 F C 0.852 176.589 175.800 -0.106 0.000 1.105 14 F CA -0.404 57.552 58.000 -0.073 0.000 1.087 14 F CB 1.620 40.574 39.000 -0.077 0.000 1.143 14 F HN 0.628 nan 8.300 nan 0.000 0.491 15 S N 3.379 119.063 115.700 -0.027 0.000 2.632 15 S HA 0.329 4.799 4.470 -0.000 0.000 0.267 15 S C -1.976 172.415 174.600 -0.349 0.000 1.276 15 S CA -1.111 56.866 58.200 -0.372 0.000 0.998 15 S CB 1.235 64.218 63.200 -0.361 0.000 0.953 15 S HN 0.395 nan 8.310 nan 0.000 0.547 16 P HA -0.083 nan 4.420 nan 0.000 0.219 16 P C 0.084 177.274 177.300 -0.183 0.000 1.144 16 P CA 1.239 64.172 63.100 -0.278 0.000 0.806 16 P CB -0.047 31.501 31.700 -0.254 0.000 0.771 17 D N -1.968 118.327 120.400 -0.176 0.000 2.427 17 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 17 D C 1.127 177.331 176.300 -0.160 0.000 1.157 17 D CA 0.276 54.195 54.000 -0.135 0.000 0.828 17 D CB -0.432 40.317 40.800 -0.086 0.000 0.974 17 D HN 0.049 nan 8.370 nan 0.000 0.498 18 G N 1.875 110.557 108.800 -0.196 0.000 2.246 18 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 18 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 18 G C 0.279 175.159 174.900 -0.032 0.000 1.055 18 G CA -0.099 44.863 45.100 -0.231 0.000 0.851 18 G HN 0.280 nan 8.290 nan 0.000 0.500 19 R N 0.083 120.511 120.500 -0.120 0.000 2.445 19 R HA 0.530 4.870 4.340 -0.000 0.000 0.308 19 R C -0.253 175.778 176.300 -0.448 0.000 0.961 19 R CA -0.845 55.051 56.100 -0.338 0.000 0.862 19 R CB 0.647 30.562 30.300 -0.642 0.000 1.144 19 R HN 0.114 nan 8.270 nan 0.000 0.447 20 N N 5.328 123.822 118.700 -0.343 0.000 2.817 20 N HA 0.080 4.820 4.740 -0.000 0.000 0.234 20 N C 0.082 175.418 175.510 -0.289 0.000 1.066 20 N CA -0.098 52.775 53.050 -0.296 0.000 0.926 20 N CB 0.237 38.595 38.487 -0.216 0.000 1.176 20 N HN 0.616 nan 8.380 nan 0.000 0.506 21 F N 0.892 120.745 119.950 -0.162 0.000 2.161 21 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 21 F C 2.392 177.843 175.800 -0.581 0.000 1.089 21 F CA 0.650 58.420 58.000 -0.383 0.000 1.282 21 F CB 0.253 38.977 39.000 -0.459 0.000 1.010 21 F HN 0.387 nan 8.300 nan 0.000 0.485 22 Q N 0.303 119.987 119.800 -0.194 0.000 2.135 22 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 22 Q C 2.525 178.509 176.000 -0.026 0.000 0.981 22 Q CA 1.314 57.045 55.803 -0.121 0.000 0.856 22 Q CB -0.660 28.065 28.738 -0.022 0.000 0.902 22 Q HN 0.330 nan 8.270 nan 0.000 0.425 23 V N 0.693 120.589 119.914 -0.029 0.000 2.379 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 23 V C 2.119 178.254 176.094 0.069 0.000 1.044 23 V CA 1.535 63.853 62.300 0.030 0.000 1.036 23 V CB -0.422 31.409 31.823 0.012 0.000 0.664 23 V HN 0.349 nan 8.190 nan 0.000 0.453 24 E N -0.511 119.715 120.200 0.044 0.000 2.058 24 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 24 E C 2.254 179.003 176.600 0.248 0.000 0.997 24 E CA 1.676 58.155 56.400 0.132 0.000 0.801 24 E CB -0.220 29.581 29.700 0.169 0.000 0.746 24 E HN 0.625 nan 8.360 nan 0.000 0.450 25 Y N 0.353 120.735 120.300 0.136 0.000 2.256 25 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 25 Y C 2.303 178.253 175.900 0.083 0.000 1.155 25 Y CA 0.628 58.787 58.100 0.097 0.000 1.203 25 Y CB -1.193 37.319 38.460 0.085 0.000 0.980 25 Y HN 0.057 nan 8.280 nan 0.000 0.530 26 A N 0.025 122.990 122.820 0.242 0.000 1.908 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 26 A C 2.424 180.099 177.584 0.152 0.000 1.181 26 A CA 2.368 54.506 52.037 0.167 0.000 0.627 26 A CB -1.177 17.905 19.000 0.137 0.000 0.818 26 A HN 0.253 nan 8.150 nan 0.000 0.445 27 V N -0.636 119.373 119.914 0.158 0.000 2.427 27 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 27 V C 2.337 178.508 176.094 0.129 0.000 1.051 27 V CA 2.206 64.590 62.300 0.139 0.000 1.048 27 V CB -0.842 31.064 31.823 0.139 0.000 0.666 27 V HN 0.381 nan 8.190 nan 0.000 0.456 28 K N 1.109 121.596 120.400 0.145 0.000 2.152 28 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 28 K C 2.145 178.793 176.600 0.080 0.000 1.048 28 K CA 1.546 57.897 56.287 0.107 0.000 0.933 28 K CB -0.764 31.796 32.500 0.101 0.000 0.721 28 K HN 0.526 nan 8.250 nan 0.000 0.447 29 A N -0.335 122.540 122.820 0.090 0.000 2.067 29 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 29 A C 2.123 179.753 177.584 0.078 0.000 1.156 29 A CA 1.015 53.096 52.037 0.074 0.000 0.683 29 A CB -0.198 18.848 19.000 0.078 0.000 0.808 29 A HN 0.069 nan 8.150 nan 0.000 0.455 30 V N 1.194 121.162 119.914 0.091 0.000 2.407 30 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 30 V C 1.732 177.873 176.094 0.078 0.000 1.041 30 V CA 1.613 63.969 62.300 0.093 0.000 1.040 30 V CB -0.761 31.125 31.823 0.105 0.000 0.671 30 V HN 0.861 nan 8.190 nan 0.000 0.455 31 E N 1.128 121.372 120.200 0.073 0.000 2.545 31 E HA 0.014 4.364 4.350 -0.000 0.000 0.271 31 E C 0.754 177.381 176.600 0.045 0.000 1.508 31 E CA 0.137 56.573 56.400 0.059 0.000 1.774 31 E CB -0.388 29.350 29.700 0.062 0.000 1.460 31 E HN 0.596 nan 8.360 nan 0.000 0.449 32 N N 0.431 119.157 118.700 0.044 0.000 1.885 32 N HA -0.003 4.737 4.740 -0.000 0.000 0.229 32 N C 0.559 176.089 175.510 0.032 0.000 1.411 32 N CA 0.423 53.492 53.050 0.032 0.000 0.790 32 N CB 0.576 39.082 38.487 0.031 0.000 1.064 32 N HN 0.249 nan 8.380 nan 0.000 0.492 33 G N 0.402 109.229 108.800 0.045 0.000 2.525 33 G HA2 0.203 4.163 3.960 -0.000 0.000 0.276 33 G HA3 0.203 4.163 3.960 -0.000 0.000 0.276 33 G C 0.198 175.117 174.900 0.031 0.000 1.388 33 G CA 0.160 45.288 45.100 0.048 0.000 1.050 33 G HN 0.101 nan 8.290 nan 0.000 0.520 34 T N -1.750 112.820 114.554 0.027 0.000 2.681 34 T HA 0.379 4.729 4.350 -0.000 0.000 0.333 34 T C 0.394 175.094 174.700 0.000 0.000 1.049 34 T CA 0.218 62.321 62.100 0.005 0.000 1.002 34 T CB 0.080 68.948 68.868 -0.001 0.000 1.161 34 T HN 0.366 nan 8.240 nan 0.000 0.519 35 T N 1.879 116.420 114.554 -0.021 0.000 2.794 35 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 35 T C -0.678 174.011 174.700 -0.017 0.000 0.987 35 T CA -0.658 61.431 62.100 -0.019 0.000 0.993 35 T CB 0.992 69.839 68.868 -0.035 0.000 0.939 35 T HN 0.691 nan 8.240 nan 0.000 0.449 36 S N 3.123 118.821 115.700 -0.002 0.000 2.521 36 S HA 0.820 5.290 4.470 -0.000 0.000 0.295 36 S C -0.500 174.113 174.600 0.022 0.000 1.098 36 S CA -0.976 57.225 58.200 0.003 0.000 0.999 36 S CB 0.895 64.091 63.200 -0.007 0.000 1.034 36 S HN 0.808 nan 8.310 nan 0.000 0.483 37 I N -1.018 119.579 120.570 0.045 0.000 2.892 37 I HA 0.985 5.155 4.170 -0.000 0.000 0.306 37 I C -0.283 175.899 176.117 0.107 0.000 1.078 37 I CA -1.181 60.149 61.300 0.049 0.000 1.032 37 I CB 2.143 40.162 38.000 0.031 0.000 1.229 37 I HN 0.834 nan 8.210 nan 0.000 0.435 38 G N 5.719 114.561 108.800 0.070 0.000 2.760 38 G HA2 0.653 4.613 3.960 -0.000 0.000 0.285 38 G HA3 0.653 4.613 3.960 -0.000 0.000 0.285 38 G C -1.091 173.769 174.900 -0.067 0.000 1.496 38 G CA -0.527 44.618 45.100 0.075 0.000 1.026 38 G HN 0.605 nan 8.290 nan 0.000 0.536 39 I N 1.407 121.871 120.570 -0.176 0.000 2.377 39 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 39 I C 0.192 176.181 176.117 -0.214 0.000 0.987 39 I CA -0.805 60.400 61.300 -0.158 0.000 1.185 39 I CB 2.291 40.211 38.000 -0.134 0.000 1.341 39 I HN 0.292 nan 8.210 nan 0.000 0.455 40 K N 7.123 127.439 120.400 -0.140 0.000 2.354 40 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 40 K C -0.021 176.512 176.600 -0.111 0.000 1.062 40 K CA -0.589 55.618 56.287 -0.133 0.000 0.971 40 K CB 0.738 33.181 32.500 -0.095 0.000 1.305 40 K HN 0.927 nan 8.250 nan 0.000 0.449 41 C N 2.434 121.666 119.300 -0.113 0.000 2.757 41 C HA 0.224 4.684 4.460 -0.000 0.000 0.303 41 C C 1.895 176.834 174.990 -0.086 0.000 1.745 41 C CA -0.224 58.738 59.018 -0.094 0.000 2.052 41 C CB 0.016 27.712 27.740 -0.074 0.000 1.970 41 C HN 0.932 nan 8.230 nan 0.000 0.586 42 N N 2.368 121.022 118.700 -0.076 0.000 2.004 42 N HA -0.136 4.604 4.740 -0.000 0.000 0.196 42 N C 0.006 175.472 175.510 -0.073 0.000 1.064 42 N CA 1.963 54.972 53.050 -0.069 0.000 0.855 42 N CB -0.897 37.556 38.487 -0.057 0.000 1.056 42 N HN 0.937 nan 8.380 nan 0.000 0.423 43 D N 0.196 120.552 120.400 -0.073 0.000 2.462 43 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 43 D C 0.556 176.800 176.300 -0.093 0.000 1.117 43 D CA -0.539 53.415 54.000 -0.076 0.000 0.900 43 D CB 1.186 41.944 40.800 -0.070 0.000 1.039 43 D HN 0.524 nan 8.370 nan 0.000 0.516 44 G N 0.202 108.952 108.800 -0.083 0.000 2.343 44 G HA2 0.265 4.225 3.960 -0.000 0.000 0.562 44 G HA3 0.265 4.225 3.960 -0.000 0.000 0.562 44 G C -0.847 173.989 174.900 -0.107 0.000 1.269 44 G CA -0.384 44.661 45.100 -0.093 0.000 1.011 44 G HN 1.052 nan 8.290 nan 0.000 0.498 45 V N -3.914 115.913 119.914 -0.145 0.000 3.165 45 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 45 V C -0.357 175.534 176.094 -0.337 0.000 1.267 45 V CA -0.874 61.262 62.300 -0.275 0.000 1.067 45 V CB 1.526 33.104 31.823 -0.408 0.000 1.082 45 V HN 1.704 nan 8.190 nan 0.000 0.451 46 V N 0.716 120.313 119.914 -0.529 0.000 2.808 46 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 46 V C -1.332 174.402 176.094 -0.601 0.000 1.099 46 V CA -0.134 61.932 62.300 -0.391 0.000 0.920 46 V CB 1.736 33.477 31.823 -0.136 0.000 1.014 46 V HN 0.775 nan 8.190 nan 0.000 0.425 47 F N 2.001 121.961 119.950 0.016 0.000 2.579 47 F HA 0.952 5.479 4.527 -0.000 0.000 0.324 47 F C 0.329 176.103 175.800 -0.044 0.000 1.058 47 F CA -0.754 57.239 58.000 -0.011 0.000 0.944 47 F CB 2.265 41.267 39.000 0.003 0.000 1.245 47 F HN 0.638 nan 8.300 nan 0.000 0.477 48 A N 1.088 124.007 122.820 0.164 0.000 2.555 48 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 48 A C -2.111 175.504 177.584 0.052 0.000 1.060 48 A CA -0.682 51.398 52.037 0.072 0.000 0.710 48 A CB 1.450 20.477 19.000 0.044 0.000 1.282 48 A HN 0.847 nan 8.150 nan 0.000 0.399 49 V N 1.208 121.139 119.914 0.029 0.000 3.040 49 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 49 V C -0.445 175.654 176.094 0.008 0.000 1.115 49 V CA -0.529 61.771 62.300 0.000 0.000 0.998 49 V CB 1.868 33.667 31.823 -0.040 0.000 1.042 49 V HN 1.017 nan 8.190 nan 0.000 0.433 50 E N 4.132 124.318 120.200 -0.023 0.000 2.081 50 E HA 0.371 4.721 4.350 -0.000 0.000 0.281 50 E C -0.822 175.776 176.600 -0.003 0.000 0.986 50 E CA -0.534 55.836 56.400 -0.050 0.000 0.796 50 E CB 0.844 30.445 29.700 -0.165 0.000 1.085 50 E HN 0.603 nan 8.360 nan 0.000 0.398 51 K N 4.355 124.794 120.400 0.065 0.000 2.183 51 K HA 0.356 4.676 4.320 -0.000 0.000 0.274 51 K C -0.470 176.186 176.600 0.094 0.000 1.009 51 K CA -0.499 55.827 56.287 0.065 0.000 0.888 51 K CB 1.259 33.798 32.500 0.064 0.000 1.078 51 K HN 0.487 nan 8.250 nan 0.000 0.459 52 L N 5.386 126.653 121.223 0.072 0.000 2.264 52 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 52 L C -0.177 176.740 176.870 0.078 0.000 1.039 52 L CA -0.628 54.268 54.840 0.093 0.000 0.829 52 L CB 0.656 42.763 42.059 0.079 0.000 1.211 52 L HN 0.525 nan 8.230 nan 0.000 0.427 53 I N 3.426 124.046 120.570 0.082 0.000 2.483 53 I HA -0.034 4.136 4.170 -0.000 0.000 0.291 53 I C 1.259 177.409 176.117 0.055 0.000 1.112 53 I CA 0.155 61.486 61.300 0.052 0.000 1.350 53 I CB 0.922 38.940 38.000 0.030 0.000 1.419 53 I HN 0.672 nan 8.210 nan 0.000 0.523 54 T N 2.977 117.557 114.554 0.044 0.000 2.851 54 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 54 T C 0.887 175.606 174.700 0.032 0.000 1.043 54 T CA 0.773 62.896 62.100 0.040 0.000 1.140 54 T CB 0.133 69.021 68.868 0.033 0.000 0.872 54 T HN 0.601 nan 8.240 nan 0.000 0.446 55 S N -1.017 114.698 115.700 0.025 0.000 2.704 55 S HA 0.414 4.884 4.470 -0.000 0.000 0.296 55 S C 0.274 174.883 174.600 0.015 0.000 1.138 55 S CA -0.828 57.384 58.200 0.019 0.000 0.875 55 S CB 1.321 64.530 63.200 0.016 0.000 1.151 55 S HN -0.139 nan 8.310 nan 0.000 0.500 56 K N 1.103 121.509 120.400 0.011 0.000 2.296 56 K HA 0.218 4.538 4.320 -0.000 0.000 0.200 56 K C 0.491 177.094 176.600 0.005 0.000 1.048 56 K CA 0.574 56.865 56.287 0.006 0.000 0.966 56 K CB -0.534 31.970 32.500 0.005 0.000 0.754 56 K HN 0.554 nan 8.250 nan 0.000 0.466 57 L N 2.020 123.247 121.223 0.007 0.000 2.533 57 L HA 0.163 4.503 4.340 -0.000 0.000 0.239 57 L C -0.181 176.693 176.870 0.006 0.000 1.376 57 L CA -0.001 54.843 54.840 0.006 0.000 1.240 57 L CB -0.379 41.684 42.059 0.006 0.000 1.487 57 L HN -0.122 nan 8.230 nan 0.000 0.419 58 L N 1.068 122.294 121.223 0.005 0.000 2.534 58 L HA 0.266 4.606 4.340 -0.000 0.000 0.259 58 L C -0.204 176.667 176.870 0.003 0.000 1.108 58 L CA -0.637 54.207 54.840 0.006 0.000 0.905 58 L CB 1.776 43.841 42.059 0.010 0.000 1.138 58 L HN -0.045 nan 8.230 nan 0.000 0.475 59 V N 3.136 123.051 119.914 0.001 0.000 2.800 59 V HA -0.114 4.006 4.120 -0.000 0.000 0.299 59 V C -1.921 174.172 176.094 -0.002 0.000 1.151 59 V CA -0.211 62.089 62.300 -0.001 0.000 1.297 59 V CB -0.434 31.388 31.823 -0.002 0.000 0.835 59 V HN 0.474 nan 8.190 nan 0.000 0.484 60 P HA 0.386 nan 4.420 nan 0.000 0.284 60 P C 0.141 177.438 177.300 -0.005 0.000 1.258 60 P CA -0.248 62.848 63.100 -0.006 0.000 0.824 60 P CB 1.029 32.721 31.700 -0.014 0.000 1.038 61 Q N -2.239 117.560 119.800 -0.000 0.000 2.371 61 Q HA -0.122 4.218 4.340 -0.000 0.000 0.169 61 Q C -0.191 175.806 176.000 -0.005 0.000 0.577 61 Q CA 1.383 57.187 55.803 0.002 0.000 1.340 61 Q CB -1.415 27.320 28.738 -0.004 0.000 1.201 61 Q HN 0.529 nan 8.270 nan 0.000 0.984 62 K N 1.201 121.600 120.400 -0.003 0.000 2.211 62 K HA 0.476 4.796 4.320 -0.000 0.000 0.237 62 K C 0.484 177.087 176.600 0.006 0.000 1.002 62 K CA -0.853 55.431 56.287 -0.006 0.000 0.885 62 K CB 0.593 33.090 32.500 -0.006 0.000 1.136 62 K HN 0.094 nan 8.250 nan 0.000 0.448 63 N N -0.240 118.463 118.700 0.006 0.000 2.699 63 N HA -0.137 4.603 4.740 -0.000 0.000 0.257 63 N C -0.776 174.753 175.510 0.031 0.000 1.077 63 N CA 0.290 53.351 53.050 0.019 0.000 0.702 63 N CB -1.451 37.049 38.487 0.023 0.000 0.886 63 N HN 0.252 nan 8.380 nan 0.000 0.549 64 V N 1.101 121.033 119.914 0.029 0.000 2.637 64 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 64 V C 1.658 177.797 176.094 0.076 0.000 1.046 64 V CA 0.298 62.637 62.300 0.064 0.000 1.066 64 V CB 1.517 33.356 31.823 0.027 0.000 0.968 64 V HN 0.262 nan 8.190 nan 0.000 0.483 65 K N 3.630 124.075 120.400 0.075 0.000 2.358 65 K HA 0.407 4.727 4.320 -0.000 0.000 0.200 65 K C -0.122 176.436 176.600 -0.069 0.000 1.030 65 K CA 0.159 56.434 56.287 -0.021 0.000 1.097 65 K CB 0.489 32.940 32.500 -0.081 0.000 0.862 65 K HN 0.543 nan 8.250 nan 0.000 0.534 66 I N 1.837 122.475 120.570 0.114 0.000 2.378 66 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 66 I C -0.606 175.678 176.117 0.279 0.000 0.992 66 I CA -0.689 60.678 61.300 0.111 0.000 1.154 66 I CB 1.739 39.782 38.000 0.071 0.000 1.315 66 I HN -0.057 nan 8.210 nan 0.000 0.448 67 Q N 4.575 124.440 119.800 0.109 0.000 2.342 67 Q HA 0.542 4.882 4.340 -0.000 0.000 0.267 67 Q C -0.842 175.124 176.000 -0.058 0.000 1.038 67 Q CA -0.716 55.146 55.803 0.099 0.000 0.832 67 Q CB 3.445 32.230 28.738 0.077 0.000 1.323 67 Q HN 0.514 nan 8.270 nan 0.000 0.448 68 V N 2.594 122.475 119.914 -0.055 0.000 2.567 68 V HA 0.521 4.641 4.120 -0.000 0.000 0.289 68 V C -0.926 175.069 176.094 -0.165 0.000 1.049 68 V CA -0.384 61.758 62.300 -0.262 0.000 0.969 68 V CB 1.486 33.233 31.823 -0.126 0.000 0.995 68 V HN 0.579 nan 8.190 nan 0.000 0.471 69 V N 7.326 127.109 119.914 -0.217 0.000 2.409 69 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 69 V C 0.498 176.463 176.094 -0.214 0.000 1.020 69 V CA 0.465 62.677 62.300 -0.148 0.000 0.848 69 V CB 0.676 32.442 31.823 -0.094 0.000 0.990 69 V HN 1.204 nan 8.190 nan 0.000 0.430 70 D N 4.344 124.647 120.400 -0.161 0.000 4.637 70 D HA -0.241 4.399 4.640 -0.000 0.000 0.159 70 D C 0.685 176.886 176.300 -0.166 0.000 0.667 70 D CA 2.192 56.073 54.000 -0.199 0.000 1.315 70 D CB -0.280 40.281 40.800 -0.399 0.000 0.805 70 D HN 0.895 nan 8.370 nan 0.000 0.532 71 R N 0.178 120.532 120.500 -0.243 0.000 2.429 71 R HA 0.256 4.596 4.340 -0.000 0.000 0.189 71 R C 0.390 176.713 176.300 0.039 0.000 1.106 71 R CA 0.433 56.498 56.100 -0.058 0.000 1.138 71 R CB -1.277 29.025 30.300 0.003 0.000 1.323 71 R HN 0.751 nan 8.270 nan 0.000 0.756 72 H N -0.916 118.176 119.070 0.037 0.000 3.126 72 H HA 0.273 4.829 4.556 0.000 0.000 0.226 72 H C -0.908 174.441 175.328 0.035 0.000 1.069 72 H CA -0.530 55.551 56.048 0.056 0.000 1.015 72 H CB 0.388 30.169 29.762 0.031 0.000 1.606 72 H HN 0.173 nan 8.280 nan 0.000 0.740 73 I N 2.658 123.292 120.570 0.107 0.000 2.389 73 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 73 I C 0.604 176.585 176.117 -0.226 0.000 0.999 73 I CA -0.779 60.530 61.300 0.016 0.000 1.129 73 I CB 1.902 39.787 38.000 -0.191 0.000 1.288 73 I HN 0.310 nan 8.210 nan 0.000 0.444 74 G N 4.098 112.902 108.800 0.007 0.000 2.537 74 G HA2 0.436 4.396 3.960 -0.000 0.000 0.273 74 G HA3 0.436 4.396 3.960 -0.000 0.000 0.273 74 G C -1.188 173.370 174.900 -0.570 0.000 1.189 74 G CA -0.188 44.789 45.100 -0.205 0.000 0.881 74 G HN 0.671 nan 8.290 nan 0.000 0.535 75 C N 0.577 119.494 119.300 -0.639 0.000 3.018 75 C HA 0.555 5.015 4.460 -0.000 0.000 0.413 75 C C -0.953 173.851 174.990 -0.309 0.000 1.015 75 C CA -0.485 58.284 59.018 -0.415 0.000 1.233 75 C CB 0.157 27.750 27.740 -0.246 0.000 1.630 75 C HN 0.738 nan 8.230 nan 0.000 0.532 76 V N 7.187 126.936 119.914 -0.275 0.000 2.925 76 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 76 V C -1.285 174.742 176.094 -0.112 0.000 1.104 76 V CA -0.289 61.847 62.300 -0.272 0.000 0.954 76 V CB 2.480 34.164 31.823 -0.230 0.000 1.022 76 V HN 0.896 nan 8.190 nan 0.000 0.427 77 Y N 1.687 121.982 120.300 -0.008 0.000 2.677 77 Y HA 0.896 5.446 4.550 -0.000 0.000 0.334 77 Y C -0.560 175.356 175.900 0.026 0.000 1.154 77 Y CA -1.270 56.839 58.100 0.014 0.000 1.070 77 Y CB 1.709 40.174 38.460 0.008 0.000 1.294 77 Y HN 0.385 nan 8.280 nan 0.000 0.475 78 S N -0.206 115.645 115.700 0.251 0.000 2.540 78 S HA 0.831 5.301 4.470 -0.000 0.000 0.275 78 S C -0.059 174.655 174.600 0.190 0.000 1.123 78 S CA -0.103 58.199 58.200 0.169 0.000 0.907 78 S CB 1.491 64.743 63.200 0.087 0.000 1.081 78 S HN 1.674 nan 8.310 nan 0.000 0.476 79 G N 1.694 110.590 108.800 0.161 0.000 2.253 79 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.190 79 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.190 79 G C -1.591 173.385 174.900 0.126 0.000 1.274 79 G CA -1.023 44.154 45.100 0.129 0.000 1.275 79 G HN 0.632 nan 8.290 nan 0.000 0.518 80 L N 2.311 123.596 121.223 0.104 0.000 2.456 80 L HA 0.214 4.554 4.340 -0.000 0.000 0.277 80 L C 1.948 178.874 176.870 0.094 0.000 1.124 80 L CA -0.417 54.471 54.840 0.081 0.000 0.880 80 L CB 0.591 42.682 42.059 0.054 0.000 1.192 80 L HN 0.465 nan 8.230 nan 0.000 0.463 81 I N 5.691 126.334 120.570 0.123 0.000 2.208 81 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 81 I C -0.111 176.059 176.117 0.089 0.000 1.097 81 I CA 1.359 62.764 61.300 0.176 0.000 1.363 81 I CB -1.456 36.643 38.000 0.164 0.000 1.051 81 I HN 0.453 nan 8.210 nan 0.000 0.413 82 P HA -0.100 nan 4.420 nan 0.000 0.215 82 P C 1.150 178.460 177.300 0.016 0.000 1.157 82 P CA 1.248 64.363 63.100 0.025 0.000 0.863 82 P CB 0.040 31.745 31.700 0.009 0.000 0.787 83 D N -0.825 119.586 120.400 0.019 0.000 2.190 83 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 83 D C 2.088 178.377 176.300 -0.020 0.000 0.992 83 D CA 1.602 55.650 54.000 0.080 0.000 0.854 83 D CB -1.066 39.777 40.800 0.072 0.000 0.936 83 D HN 0.106 nan 8.370 nan 0.000 0.462 84 G N 0.802 109.440 108.800 -0.271 0.000 2.701 84 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.215 84 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.215 84 G C 1.522 176.063 174.900 -0.599 0.000 1.297 84 G CA 0.865 45.385 45.100 -0.967 0.000 0.807 84 G HN 0.197 nan 8.290 nan 0.000 0.608 85 R N -0.539 119.815 120.500 -0.243 0.000 2.165 85 R HA -0.260 4.080 4.340 -0.000 0.000 0.254 85 R C 2.309 178.592 176.300 -0.029 0.000 1.153 85 R CA 1.926 58.001 56.100 -0.042 0.000 0.971 85 R CB -0.763 29.562 30.300 0.042 0.000 0.878 85 R HN 0.633 nan 8.270 nan 0.000 0.449 86 H N 0.998 120.001 119.070 -0.112 0.000 2.280 86 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 86 H C 1.821 177.050 175.328 -0.166 0.000 1.064 86 H CA 1.945 57.952 56.048 -0.068 0.000 1.208 86 H CB -0.701 29.078 29.762 0.028 0.000 1.365 86 H HN 0.090 nan 8.280 nan 0.000 0.511 87 L N 0.366 121.331 121.223 -0.430 0.000 2.283 87 L HA -0.153 4.187 4.340 -0.000 0.000 0.217 87 L C 2.271 178.780 176.870 -0.601 0.000 1.104 87 L CA 1.419 55.780 54.840 -0.799 0.000 0.772 87 L CB -0.675 40.888 42.059 -0.826 0.000 0.899 87 L HN 0.320 nan 8.230 nan 0.000 0.439 88 V N -1.313 118.381 119.914 -0.367 0.000 2.599 88 V HA -0.125 3.994 4.120 -0.000 0.000 0.245 88 V C 2.087 178.068 176.094 -0.189 0.000 1.046 88 V CA 1.527 63.684 62.300 -0.239 0.000 1.065 88 V CB -0.745 31.010 31.823 -0.113 0.000 0.703 88 V HN 0.458 nan 8.190 nan 0.000 0.464 89 N N 0.549 119.162 118.700 -0.144 0.000 2.120 89 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 89 N C 1.970 177.399 175.510 -0.134 0.000 1.024 89 N CA 1.393 54.392 53.050 -0.085 0.000 0.852 89 N CB -0.198 38.285 38.487 -0.006 0.000 1.003 89 N HN 0.297 nan 8.380 nan 0.000 0.424 90 R N 0.973 121.331 120.500 -0.235 0.000 2.080 90 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 90 R C 2.142 178.261 176.300 -0.301 0.000 1.137 90 R CA 1.934 57.872 56.100 -0.271 0.000 0.943 90 R CB -1.137 28.814 30.300 -0.582 0.000 0.846 90 R HN 0.230 nan 8.270 nan 0.000 0.431 91 G N 0.060 108.616 108.800 -0.407 0.000 2.475 91 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 91 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 91 G C 1.366 176.104 174.900 -0.270 0.000 1.125 91 G CA 0.950 45.763 45.100 -0.478 0.000 0.755 91 G HN 0.391 nan 8.290 nan 0.000 0.565 92 R N 0.089 120.496 120.500 -0.154 0.000 2.115 92 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 92 R C 2.413 178.669 176.300 -0.072 0.000 1.100 92 R CA 1.147 57.199 56.100 -0.081 0.000 0.980 92 R CB -0.120 30.145 30.300 -0.058 0.000 0.875 92 R HN 0.460 nan 8.270 nan 0.000 0.445 93 E N 0.612 120.762 120.200 -0.084 0.000 2.021 93 E HA -0.168 4.182 4.350 -0.000 0.000 0.189 93 E C 1.801 178.366 176.600 -0.057 0.000 0.980 93 E CA 0.694 57.063 56.400 -0.051 0.000 0.803 93 E CB 0.030 29.709 29.700 -0.035 0.000 0.766 93 E HN 0.104 nan 8.360 nan 0.000 0.449 94 E N 0.929 121.065 120.200 -0.107 0.000 2.169 94 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 94 E C 1.659 178.213 176.600 -0.078 0.000 1.016 94 E CA 1.564 57.893 56.400 -0.118 0.000 0.817 94 E CB -0.212 29.332 29.700 -0.261 0.000 0.736 94 E HN 0.304 nan 8.360 nan 0.000 0.462 95 A N 0.551 123.303 122.820 -0.113 0.000 1.821 95 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 95 A C 2.469 180.090 177.584 0.061 0.000 1.214 95 A CA 2.304 54.321 52.037 -0.033 0.000 0.608 95 A CB -1.464 17.530 19.000 -0.010 0.000 0.862 95 A HN 0.378 nan 8.150 nan 0.000 0.448 96 A N 0.069 122.904 122.820 0.026 0.000 1.909 96 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 96 A C 2.591 180.208 177.584 0.054 0.000 1.223 96 A CA 3.556 55.615 52.037 0.037 0.000 0.658 96 A CB -1.400 17.603 19.000 0.005 0.000 0.831 96 A HN 1.309 nan 8.150 nan 0.000 0.462 97 S N -1.761 113.963 115.700 0.039 0.000 2.399 97 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 97 S C 1.809 176.415 174.600 0.010 0.000 1.022 97 S CA 1.563 59.767 58.200 0.006 0.000 0.983 97 S CB -0.591 62.603 63.200 -0.010 0.000 0.803 97 S HN 0.619 nan 8.310 nan 0.000 0.480 98 F N 2.543 122.456 119.950 -0.061 0.000 2.146 98 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 98 F C 2.318 178.115 175.800 -0.005 0.000 1.096 98 F CA 1.664 59.644 58.000 -0.033 0.000 1.275 98 F CB -0.475 38.561 39.000 0.060 0.000 1.008 98 F HN 0.235 nan 8.300 nan 0.000 0.480 99 K N 0.629 121.266 120.400 0.396 0.000 2.155 99 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 99 K C 2.273 178.925 176.600 0.087 0.000 1.052 99 K CA 1.269 57.729 56.287 0.288 0.000 0.948 99 K CB -0.262 32.363 32.500 0.209 0.000 0.728 99 K HN 0.249 nan 8.250 nan 0.000 0.448 100 K N 0.492 120.903 120.400 0.017 0.000 2.283 100 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 100 K C 1.903 178.429 176.600 -0.123 0.000 1.048 100 K CA 0.754 57.018 56.287 -0.039 0.000 0.948 100 K CB 0.085 32.562 32.500 -0.040 0.000 0.742 100 K HN 0.148 nan 8.250 nan 0.000 0.458 101 L N -0.387 120.678 121.223 -0.263 0.000 2.200 101 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 101 L C 1.179 177.779 176.870 -0.450 0.000 1.072 101 L CA 1.353 55.907 54.840 -0.477 0.000 0.787 101 L CB -0.147 41.392 42.059 -0.865 0.000 0.957 101 L HN 0.072 nan 8.230 nan 0.000 0.459 102 Y N -0.443 119.743 120.300 -0.191 0.000 2.462 102 Y HA 0.212 4.762 4.550 0.000 0.000 0.261 102 Y C 1.836 177.726 175.900 -0.016 0.000 1.146 102 Y CA 0.157 58.172 58.100 -0.142 0.000 1.283 102 Y CB 0.019 38.313 38.460 -0.276 0.000 1.090 102 Y HN 0.266 nan 8.280 nan 0.000 0.526 103 K N -0.187 120.296 120.400 0.138 0.000 4.528 103 K HA -0.250 4.070 4.320 -0.000 0.000 0.441 103 K C 0.336 177.040 176.600 0.172 0.000 0.390 103 K CA 1.960 58.323 56.287 0.127 0.000 1.912 103 K CB -1.915 30.643 32.500 0.096 0.000 0.729 103 K HN 0.223 nan 8.250 nan 0.000 0.541 104 T N 3.557 118.244 114.554 0.221 0.000 2.779 104 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 104 T C -2.548 172.340 174.700 0.313 0.000 0.938 104 T CA -1.688 60.547 62.100 0.225 0.000 1.119 104 T CB 0.595 69.578 68.868 0.192 0.000 0.891 104 T HN 0.237 nan 8.240 nan 0.000 0.526 105 P HA -0.001 nan 4.420 nan 0.000 0.261 105 P C 0.527 177.963 177.300 0.227 0.000 1.165 105 P CA -0.031 63.239 63.100 0.284 0.000 0.759 105 P CB 0.182 32.077 31.700 0.325 0.000 0.772 106 I N 5.538 126.166 120.570 0.097 0.000 2.906 106 I HA -0.094 4.076 4.170 -0.000 0.000 0.302 106 I C -1.785 174.231 176.117 -0.169 0.000 1.220 106 I CA -1.233 59.854 61.300 -0.354 0.000 1.441 106 I CB 0.223 37.875 38.000 -0.581 0.000 1.336 106 I HN 0.233 nan 8.210 nan 0.000 0.565 107 P HA -0.000 nan 4.420 nan 0.000 0.266 107 P C 0.800 178.017 177.300 -0.139 0.000 1.215 107 P CA -0.241 62.772 63.100 -0.146 0.000 0.763 107 P CB 0.390 32.045 31.700 -0.074 0.000 0.806 108 I N 5.665 126.115 120.570 -0.200 0.000 2.236 108 I HA -0.185 3.985 4.170 -0.000 0.000 0.249 108 I C -0.809 175.249 176.117 -0.099 0.000 1.102 108 I CA 1.954 63.174 61.300 -0.134 0.000 1.365 108 I CB -2.654 35.240 38.000 -0.177 0.000 1.051 108 I HN 0.365 nan 8.210 nan 0.000 0.420 109 P HA 0.004 nan 4.420 nan 0.000 0.218 109 P C 1.781 179.054 177.300 -0.045 0.000 1.152 109 P CA 1.648 64.736 63.100 -0.019 0.000 0.826 109 P CB 0.060 31.863 31.700 0.170 0.000 0.790 110 A N -0.390 122.417 122.820 -0.022 0.000 1.845 110 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 110 A C 2.154 179.709 177.584 -0.048 0.000 1.195 110 A CA 1.537 53.565 52.037 -0.016 0.000 0.616 110 A CB -1.932 17.038 19.000 -0.051 0.000 0.832 110 A HN 0.163 nan 8.150 nan 0.000 0.443 111 F N 0.987 120.798 119.950 -0.232 0.000 2.085 111 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 111 F C 2.552 178.169 175.800 -0.305 0.000 1.096 111 F CA 1.920 59.764 58.000 -0.260 0.000 1.227 111 F CB -0.302 38.561 39.000 -0.228 0.000 0.983 111 F HN 0.291 nan 8.300 nan 0.000 0.482 112 A N -0.230 122.643 122.820 0.087 0.000 1.873 112 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 112 A C 1.854 179.194 177.584 -0.407 0.000 1.193 112 A CA 2.285 54.219 52.037 -0.172 0.000 0.629 112 A CB -1.415 17.264 19.000 -0.534 0.000 0.826 112 A HN 0.573 nan 8.150 nan 0.000 0.447 113 D N -1.080 119.194 120.400 -0.209 0.000 2.103 113 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 113 D C 2.177 178.379 176.300 -0.165 0.000 0.997 113 D CA 1.494 55.437 54.000 -0.095 0.000 0.833 113 D CB -0.054 40.774 40.800 0.048 0.000 0.961 113 D HN 0.185 nan 8.370 nan 0.000 0.447 114 R N 0.014 120.395 120.500 -0.198 0.000 2.159 114 R HA -0.181 4.159 4.340 -0.000 0.000 0.249 114 R C 2.338 178.473 176.300 -0.276 0.000 1.136 114 R CA 0.849 56.809 56.100 -0.233 0.000 0.951 114 R CB -1.294 28.785 30.300 -0.369 0.000 0.876 114 R HN 0.368 nan 8.270 nan 0.000 0.440 115 L N -0.572 120.387 121.223 -0.440 0.000 2.056 115 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 115 L C 2.433 179.117 176.870 -0.310 0.000 1.078 115 L CA 2.053 56.618 54.840 -0.459 0.000 0.749 115 L CB -1.636 40.096 42.059 -0.545 0.000 0.901 115 L HN 0.334 nan 8.230 nan 0.000 0.433 116 G N -1.040 107.578 108.800 -0.302 0.000 2.433 116 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 116 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 116 G C 1.411 176.302 174.900 -0.014 0.000 1.186 116 G CA 0.122 45.132 45.100 -0.151 0.000 0.779 116 G HN 0.297 nan 8.290 nan 0.000 0.543 117 Q N -0.442 119.358 119.800 -0.001 0.000 2.173 117 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 117 Q C 2.088 178.132 176.000 0.074 0.000 0.989 117 Q CA 1.482 57.307 55.803 0.036 0.000 0.872 117 Q CB -0.546 28.203 28.738 0.019 0.000 0.909 117 Q HN 0.750 nan 8.270 nan 0.000 0.420 118 Y N 0.244 120.495 120.300 -0.083 0.000 2.130 118 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 118 Y C 2.324 178.241 175.900 0.029 0.000 1.124 118 Y CA 1.178 59.253 58.100 -0.042 0.000 1.118 118 Y CB 0.062 38.404 38.460 -0.197 0.000 0.994 118 Y HN -0.136 nan 8.280 nan 0.000 0.497 119 V N 0.853 120.854 119.914 0.144 0.000 2.407 119 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 119 V C 2.330 178.556 176.094 0.220 0.000 1.055 119 V CA 1.895 64.240 62.300 0.075 0.000 1.049 119 V CB -0.815 30.928 31.823 -0.134 0.000 0.662 119 V HN 0.462 nan 8.190 nan 0.000 0.455 120 Q N 0.966 120.847 119.800 0.135 0.000 1.978 120 Q HA -0.323 4.017 4.340 -0.000 0.000 0.211 120 Q C 2.389 178.454 176.000 0.109 0.000 1.013 120 Q CA 2.886 58.748 55.803 0.098 0.000 0.869 120 Q CB -1.012 27.764 28.738 0.064 0.000 0.953 120 Q HN 0.560 nan 8.270 nan 0.000 0.415 121 A N 0.409 123.301 122.820 0.120 0.000 1.985 121 A HA -0.241 4.079 4.320 -0.000 0.000 0.223 121 A C 1.461 179.082 177.584 0.062 0.000 1.189 121 A CA 2.207 54.284 52.037 0.066 0.000 0.658 121 A CB -1.194 17.870 19.000 0.107 0.000 0.820 121 A HN 0.642 nan 8.150 nan 0.000 0.464 122 H N -0.318 118.833 119.070 0.136 0.000 2.682 122 H HA 0.202 4.758 4.556 -0.000 0.000 0.293 122 H C 1.444 176.801 175.328 0.049 0.000 1.080 122 H CA 1.131 57.270 56.048 0.151 0.000 1.189 122 H CB -0.295 29.621 29.762 0.257 0.000 1.311 122 H HN 0.669 nan 8.280 nan 0.000 0.599 123 T N -4.470 110.096 114.554 0.021 0.000 3.041 123 T HA 0.160 4.510 4.350 -0.000 0.000 0.276 123 T C 1.454 176.031 174.700 -0.206 0.000 0.948 123 T CA -0.151 61.915 62.100 -0.057 0.000 0.885 123 T CB -0.077 68.774 68.868 -0.030 0.000 1.175 123 T HN 0.202 nan 8.240 nan 0.000 0.529 124 L N -0.500 120.501 121.223 -0.371 0.000 2.168 124 L HA 0.379 4.719 4.340 -0.000 0.000 0.203 124 L C 0.108 176.627 176.870 -0.584 0.000 1.078 124 L CA 0.255 54.728 54.840 -0.611 0.000 0.780 124 L CB -0.181 41.260 42.059 -1.030 0.000 0.939 124 L HN 0.223 nan 8.230 nan 0.000 0.451 125 Y N 0.005 120.251 120.300 -0.090 0.000 2.323 125 Y HA 0.141 4.691 4.550 0.000 0.000 0.331 125 Y C 1.135 176.989 175.900 -0.077 0.000 1.092 125 Y CA -1.282 56.765 58.100 -0.089 0.000 1.150 125 Y CB 0.068 38.462 38.460 -0.111 0.000 1.200 125 Y HN 0.064 nan 8.280 nan 0.000 0.472 126 N N -0.942 117.805 118.700 0.078 0.000 2.461 126 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 126 N C 0.195 175.723 175.510 0.030 0.000 1.134 126 N CA 0.457 53.524 53.050 0.028 0.000 0.878 126 N CB 0.065 38.558 38.487 0.011 0.000 0.972 126 N HN 0.414 nan 8.380 nan 0.000 0.456 127 S N 0.208 115.932 115.700 0.040 0.000 2.575 127 S HA 0.091 4.561 4.470 -0.000 0.000 0.215 127 S C 0.578 175.177 174.600 -0.002 0.000 0.966 127 S CA -0.247 57.956 58.200 0.006 0.000 0.911 127 S CB 0.159 63.346 63.200 -0.021 0.000 0.780 127 S HN 0.410 nan 8.310 nan 0.000 0.514 128 V N -0.658 119.267 119.914 0.017 0.000 3.040 128 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 128 V C -0.715 175.399 176.094 0.033 0.000 1.115 128 V CA -1.545 60.761 62.300 0.011 0.000 0.998 128 V CB 2.062 33.871 31.823 -0.024 0.000 1.042 128 V HN 0.121 nan 8.190 nan 0.000 0.433 129 R N 2.476 122.994 120.500 0.030 0.000 2.265 129 R HA 0.584 4.924 4.340 -0.000 0.000 0.319 129 R C -2.605 173.707 176.300 0.019 0.000 1.006 129 R CA -1.774 54.339 56.100 0.021 0.000 0.880 129 R CB 1.548 31.843 30.300 -0.007 0.000 1.077 129 R HN 0.669 nan 8.270 nan 0.000 0.454 130 P HA -0.066 nan 4.420 nan 0.000 0.267 130 P C -0.834 176.471 177.300 0.007 0.000 1.201 130 P CA 0.199 63.359 63.100 0.101 0.000 0.775 130 P CB 0.295 32.060 31.700 0.109 0.000 0.854 131 F N 0.683 120.650 119.950 0.029 0.000 2.543 131 F HA 0.213 4.740 4.527 -0.000 0.000 0.375 131 F C 1.835 177.643 175.800 0.013 0.000 1.075 131 F CA 0.739 58.726 58.000 -0.022 0.000 1.225 131 F CB -0.057 38.876 39.000 -0.112 0.000 1.099 131 F HN 0.310 nan 8.300 nan 0.000 0.561 132 G N 3.399 112.274 108.800 0.124 0.000 3.709 132 G HA2 0.439 4.399 3.960 -0.000 0.000 0.272 132 G HA3 0.439 4.399 3.960 -0.000 0.000 0.272 132 G C -0.763 174.209 174.900 0.120 0.000 1.259 132 G CA 0.059 45.224 45.100 0.110 0.000 1.512 132 G HN 0.609 nan 8.290 nan 0.000 0.625 133 V N -4.145 115.853 119.914 0.140 0.000 3.120 133 V HA 0.797 4.917 4.120 -0.000 0.000 0.303 133 V C -0.606 175.560 176.094 0.119 0.000 1.238 133 V CA -1.067 61.307 62.300 0.124 0.000 1.008 133 V CB 1.705 33.578 31.823 0.083 0.000 1.064 133 V HN -0.020 nan 8.190 nan 0.000 0.434 134 S N 1.381 117.162 115.700 0.135 0.000 2.475 134 S HA 0.836 5.306 4.470 -0.000 0.000 0.298 134 S C -0.168 174.528 174.600 0.160 0.000 1.119 134 S CA -0.418 57.859 58.200 0.129 0.000 1.085 134 S CB 1.617 64.885 63.200 0.113 0.000 1.028 134 S HN 1.034 nan 8.310 nan 0.000 0.489 135 T N 3.128 117.781 114.554 0.164 0.000 2.863 135 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 135 T C -0.490 174.360 174.700 0.249 0.000 1.009 135 T CA -0.476 61.763 62.100 0.231 0.000 0.989 135 T CB 0.888 69.872 68.868 0.194 0.000 1.004 135 T HN 0.426 nan 8.240 nan 0.000 0.455 136 I N 3.469 124.167 120.570 0.212 0.000 2.545 136 I HA 0.747 4.917 4.170 -0.000 0.000 0.292 136 I C -0.907 175.278 176.117 0.114 0.000 1.040 136 I CA -1.028 60.325 61.300 0.088 0.000 1.068 136 I CB 1.586 39.616 38.000 0.051 0.000 1.251 136 I HN 0.777 nan 8.210 nan 0.000 0.424 137 F N 2.947 122.889 119.950 -0.012 0.000 2.926 137 F HA 0.943 5.470 4.527 0.000 0.000 0.321 137 F C -0.330 175.601 175.800 0.219 0.000 1.168 137 F CA -0.657 57.220 58.000 -0.205 0.000 0.890 137 F CB 1.231 40.057 39.000 -0.290 0.000 1.357 137 F HN 0.671 nan 8.300 nan 0.000 0.468 138 G N -1.023 108.025 108.800 0.413 0.000 2.324 138 G HA2 0.667 4.627 3.960 -0.000 0.000 0.293 138 G HA3 0.667 4.627 3.960 -0.000 0.000 0.293 138 G C -1.066 174.060 174.900 0.376 0.000 1.297 138 G CA 0.158 45.510 45.100 0.420 0.000 0.853 138 G HN 2.233 nan 8.290 nan 0.000 0.535 139 G N -2.393 106.568 108.800 0.268 0.000 2.340 139 G HA2 0.613 4.573 3.960 -0.000 0.000 0.299 139 G HA3 0.613 4.573 3.960 -0.000 0.000 0.299 139 G C -1.973 172.995 174.900 0.113 0.000 1.291 139 G CA 0.276 45.492 45.100 0.193 0.000 0.841 139 G HN 1.496 nan 8.290 nan 0.000 0.500 140 V N 2.050 121.982 119.914 0.029 0.000 2.384 140 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 140 V C -0.176 175.860 176.094 -0.097 0.000 1.020 140 V CA -0.100 62.206 62.300 0.010 0.000 0.850 140 V CB 1.155 32.972 31.823 -0.010 0.000 0.987 140 V HN 1.024 nan 8.190 nan 0.000 0.436 141 D N 4.228 124.603 120.400 -0.041 0.000 2.482 141 D HA 0.237 4.877 4.640 -0.000 0.000 0.223 141 D C 1.055 177.350 176.300 -0.008 0.000 1.262 141 D CA -0.360 53.581 54.000 -0.098 0.000 1.125 141 D CB 0.677 41.399 40.800 -0.131 0.000 1.196 141 D HN 0.165 nan 8.370 nan 0.000 0.594 142 K N -1.438 118.973 120.400 0.019 0.000 2.262 142 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 142 K C 0.482 177.118 176.600 0.061 0.000 1.049 142 K CA 0.323 56.630 56.287 0.035 0.000 0.979 142 K CB 0.061 32.582 32.500 0.035 0.000 0.773 142 K HN 0.134 nan 8.250 nan 0.000 0.474 143 N N 0.317 119.091 118.700 0.123 0.000 2.376 143 N HA 0.183 4.923 4.740 -0.000 0.000 0.249 143 N C -0.233 175.338 175.510 0.101 0.000 1.140 143 N CA 0.521 53.649 53.050 0.131 0.000 0.870 143 N CB 1.161 39.772 38.487 0.208 0.000 1.124 143 N HN 0.341 nan 8.380 nan 0.000 0.505 144 G N 0.264 109.115 108.800 0.085 0.000 2.498 144 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.251 144 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.251 144 G C -0.409 174.544 174.900 0.090 0.000 1.170 144 G CA -0.294 44.820 45.100 0.023 0.000 0.944 144 G HN 0.529 nan 8.290 nan 0.000 0.567 145 A N -0.227 122.582 122.820 -0.019 0.000 2.320 145 A HA 0.905 5.225 4.320 -0.000 0.000 0.334 145 A C -0.402 177.163 177.584 -0.032 0.000 1.147 145 A CA 0.188 52.277 52.037 0.087 0.000 0.820 145 A CB 1.294 20.292 19.000 -0.003 0.000 1.218 145 A HN 1.413 nan 8.150 nan 0.000 0.482 146 H N -0.828 118.251 119.070 0.015 0.000 2.985 146 H HA 0.737 5.293 4.556 -0.000 0.000 0.360 146 H C -1.365 173.954 175.328 -0.015 0.000 1.221 146 H CA -0.697 55.340 56.048 -0.019 0.000 1.121 146 H CB 1.645 31.475 29.762 0.113 0.000 1.854 146 H HN 0.633 nan 8.280 nan 0.000 0.551 147 L N 2.066 123.261 121.223 -0.046 0.000 2.541 147 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 147 L C -1.876 174.918 176.870 -0.126 0.000 0.966 147 L CA -0.389 54.447 54.840 -0.006 0.000 0.871 147 L CB 0.497 42.554 42.059 -0.003 0.000 1.232 147 L HN 0.534 nan 8.230 nan 0.000 0.408 148 Y N 4.063 124.220 120.300 -0.238 0.000 2.631 148 Y HA 0.713 5.263 4.550 -0.000 0.000 0.328 148 Y C 0.029 175.658 175.900 -0.451 0.000 1.118 148 Y CA -1.026 56.934 58.100 -0.233 0.000 1.206 148 Y CB 1.905 40.136 38.460 -0.381 0.000 1.337 148 Y HN 0.463 nan 8.280 nan 0.000 0.515 149 M N 3.078 122.687 119.600 0.015 0.000 2.106 149 M HA 0.295 4.775 4.480 -0.000 0.000 0.241 149 M C -2.165 174.251 176.300 0.193 0.000 0.946 149 M CA -0.781 54.477 55.300 -0.070 0.000 1.024 149 M CB 0.712 33.044 32.600 -0.446 0.000 2.191 149 M HN 0.661 nan 8.290 nan 0.000 0.429 150 L N 3.767 125.149 121.223 0.264 0.000 2.436 150 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 150 L C -0.570 176.407 176.870 0.177 0.000 1.168 150 L CA 0.901 55.892 54.840 0.252 0.000 0.815 150 L CB 0.908 43.075 42.059 0.180 0.000 1.109 150 L HN 0.691 nan 8.230 nan 0.000 0.462 151 E N 3.471 123.766 120.200 0.159 0.000 2.416 151 E HA 0.305 4.655 4.350 -0.000 0.000 0.273 151 E C -2.196 174.473 176.600 0.115 0.000 0.935 151 E CA -1.722 54.759 56.400 0.135 0.000 0.784 151 E CB 1.816 31.608 29.700 0.155 0.000 1.301 151 E HN 0.380 nan 8.360 nan 0.000 0.454 152 P HA -0.269 nan 4.420 nan 0.000 0.220 152 P C 0.991 178.370 177.300 0.131 0.000 1.149 152 P CA 1.769 64.952 63.100 0.139 0.000 0.829 152 P CB 0.116 31.898 31.700 0.137 0.000 0.772 153 S N -3.598 112.169 115.700 0.112 0.000 2.540 153 S HA 0.359 4.829 4.470 -0.000 0.000 0.218 153 S C 1.581 176.235 174.600 0.089 0.000 0.977 153 S CA 0.451 58.707 58.200 0.092 0.000 0.918 153 S CB -0.339 62.907 63.200 0.078 0.000 0.806 153 S HN 0.276 nan 8.310 nan 0.000 0.496 154 G N 0.933 109.792 108.800 0.097 0.000 2.175 154 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 154 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 154 G C 0.152 175.148 174.900 0.160 0.000 0.982 154 G CA 0.193 45.352 45.100 0.099 0.000 0.641 154 G HN 0.860 nan 8.290 nan 0.000 0.527 155 S N 0.155 115.918 115.700 0.104 0.000 2.576 155 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 155 S C -0.129 174.519 174.600 0.080 0.000 1.339 155 S CA 0.711 58.910 58.200 -0.001 0.000 1.039 155 S CB 0.432 63.641 63.200 0.015 0.000 0.902 155 S HN 1.730 nan 8.310 nan 0.000 0.516 156 Y N 0.503 120.534 120.300 -0.448 0.000 2.774 156 Y HA 0.688 5.238 4.550 0.000 0.000 0.346 156 Y C -1.785 173.722 175.900 -0.655 0.000 1.222 156 Y CA -1.641 56.295 58.100 -0.273 0.000 1.088 156 Y CB 0.260 38.716 38.460 -0.007 0.000 1.354 156 Y HN 0.680 nan 8.280 nan 0.000 0.455 157 W N -0.327 121.237 121.300 0.441 0.000 2.871 157 W HA 0.689 5.349 4.660 0.000 0.000 0.416 157 W C -0.375 176.302 176.519 0.262 0.000 1.108 157 W CA -1.109 56.337 57.345 0.169 0.000 1.179 157 W CB 1.129 30.459 29.460 -0.215 0.000 1.479 157 W HN 0.846 nan 8.180 nan 0.000 0.598 158 G N 0.117 109.009 108.800 0.153 0.000 2.367 158 G HA2 0.643 4.603 3.960 -0.000 0.000 0.314 158 G HA3 0.643 4.603 3.960 -0.000 0.000 0.314 158 G C -2.096 172.685 174.900 -0.199 0.000 1.130 158 G CA -0.207 44.776 45.100 -0.195 0.000 0.864 158 G HN 0.280 nan 8.290 nan 0.000 0.486 159 Y N -0.546 119.672 120.300 -0.135 0.000 2.605 159 Y HA 0.412 4.962 4.550 0.000 0.000 0.343 159 Y C 1.277 177.120 175.900 -0.094 0.000 1.036 159 Y CA -1.169 56.889 58.100 -0.069 0.000 1.065 159 Y CB 2.402 40.853 38.460 -0.016 0.000 1.288 159 Y HN 0.462 nan 8.280 nan 0.000 0.481 160 K N 0.767 121.225 120.400 0.097 0.000 2.314 160 K HA 0.391 4.711 4.320 -0.000 0.000 0.198 160 K C 0.098 176.709 176.600 0.019 0.000 1.045 160 K CA 0.727 57.024 56.287 0.016 0.000 0.988 160 K CB 0.537 33.036 32.500 -0.001 0.000 0.783 160 K HN 0.811 nan 8.250 nan 0.000 0.484 161 G N 0.146 108.990 108.800 0.074 0.000 2.378 161 G HA2 0.484 4.444 3.960 -0.000 0.000 0.302 161 G HA3 0.484 4.444 3.960 -0.000 0.000 0.302 161 G C -1.800 173.125 174.900 0.041 0.000 1.669 161 G CA -0.313 44.802 45.100 0.024 0.000 0.920 161 G HN 0.173 nan 8.290 nan 0.000 0.697 162 A N -0.208 122.592 122.820 -0.034 0.000 2.515 162 A HA 1.223 5.543 4.320 -0.000 0.000 0.299 162 A C -0.457 177.085 177.584 -0.071 0.000 1.179 162 A CA -0.014 51.973 52.037 -0.082 0.000 0.656 162 A CB 1.099 19.898 19.000 -0.336 0.000 1.306 162 A HN 2.780 nan 8.150 nan 0.000 0.459 163 A N -1.010 121.771 122.820 -0.065 0.000 2.599 163 A HA 0.822 5.142 4.320 -0.000 0.000 0.294 163 A C -0.609 176.969 177.584 -0.010 0.000 1.055 163 A CA 0.403 52.425 52.037 -0.025 0.000 0.683 163 A CB 0.962 19.962 19.000 0.001 0.000 1.278 163 A HN 1.825 nan 8.150 nan 0.000 0.412 164 T N -0.795 113.764 114.554 0.008 0.000 2.864 164 T HA 0.914 5.264 4.350 -0.000 0.000 0.289 164 T C -0.014 174.704 174.700 0.030 0.000 1.082 164 T CA 0.857 62.974 62.100 0.028 0.000 1.009 164 T CB 1.665 70.560 68.868 0.045 0.000 1.234 164 T HN 2.770 nan 8.240 nan 0.000 0.526 165 G N 1.287 110.110 108.800 0.037 0.000 2.392 165 G HA2 0.016 3.976 3.960 -0.000 0.000 0.677 165 G HA3 0.016 3.976 3.960 -0.000 0.000 0.677 165 G C 0.342 175.255 174.900 0.022 0.000 1.334 165 G CA 0.323 45.441 45.100 0.030 0.000 0.961 165 G HN 0.890 nan 8.290 nan 0.000 0.616 166 K N -0.531 119.878 120.400 0.014 0.000 2.077 166 K HA -0.082 4.238 4.320 -0.000 0.000 0.213 166 K C 1.453 178.051 176.600 -0.002 0.000 1.051 166 K CA 2.332 58.622 56.287 0.005 0.000 0.929 166 K CB -0.507 31.989 32.500 -0.007 0.000 0.715 166 K HN 1.310 nan 8.250 nan 0.000 0.451 167 G N 0.552 109.345 108.800 -0.012 0.000 2.873 167 G HA2 0.177 4.137 3.960 -0.000 0.000 0.340 167 G HA3 0.177 4.137 3.960 -0.000 0.000 0.340 167 G C 0.237 175.136 174.900 -0.003 0.000 1.171 167 G CA -0.674 44.418 45.100 -0.014 0.000 1.113 167 G HN 0.402 nan 8.290 nan 0.000 0.471 168 R N 0.897 121.403 120.500 0.009 0.000 2.310 168 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 168 R C 1.381 177.692 176.300 0.019 0.000 0.891 168 R CA 0.253 56.363 56.100 0.016 0.000 1.060 168 R CB -0.149 30.166 30.300 0.025 0.000 1.188 168 R HN 0.350 nan 8.270 nan 0.000 0.607 169 Q N 2.216 122.028 119.800 0.020 0.000 2.002 169 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 169 Q C 2.267 178.277 176.000 0.017 0.000 0.988 169 Q CA 2.857 58.672 55.803 0.021 0.000 0.843 169 Q CB -0.535 28.215 28.738 0.020 0.000 0.908 169 Q HN 0.515 nan 8.270 nan 0.000 0.420 170 S N 0.922 116.630 115.700 0.014 0.000 2.374 170 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 170 S C 2.177 176.787 174.600 0.017 0.000 1.037 170 S CA 1.142 59.351 58.200 0.015 0.000 1.024 170 S CB -0.834 62.375 63.200 0.014 0.000 0.861 170 S HN 0.459 nan 8.310 nan 0.000 0.456 171 A N 1.993 124.823 122.820 0.017 0.000 2.019 171 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 171 A C 2.246 179.840 177.584 0.017 0.000 1.164 171 A CA 1.530 53.578 52.037 0.018 0.000 0.644 171 A CB -0.454 18.555 19.000 0.015 0.000 0.805 171 A HN 0.619 nan 8.150 nan 0.000 0.449 172 K N -0.623 119.788 120.400 0.019 0.000 2.044 172 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 172 K C 2.386 178.993 176.600 0.013 0.000 1.045 172 K CA 0.878 57.178 56.287 0.022 0.000 0.951 172 K CB -0.263 32.255 32.500 0.031 0.000 0.738 172 K HN 0.369 nan 8.250 nan 0.000 0.443 173 A N 1.699 124.525 122.820 0.009 0.000 1.933 173 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 173 A C 1.687 179.265 177.584 -0.010 0.000 1.175 173 A CA 1.377 53.414 52.037 -0.000 0.000 0.628 173 A CB -0.188 18.814 19.000 0.003 0.000 0.814 173 A HN 0.147 nan 8.150 nan 0.000 0.444 174 E N -0.584 119.616 120.200 0.000 0.000 2.463 174 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 174 E C 1.036 177.635 176.600 -0.003 0.000 1.083 174 E CA -0.002 56.398 56.400 -0.000 0.000 0.872 174 E CB 0.363 30.073 29.700 0.017 0.000 0.966 174 E HN 0.500 nan 8.360 nan 0.000 0.491 175 L N -0.437 120.783 121.223 -0.005 0.000 2.586 175 L HA 0.118 4.458 4.340 -0.000 0.000 0.204 175 L C 1.696 178.558 176.870 -0.013 0.000 1.053 175 L CA 0.793 55.631 54.840 -0.003 0.000 0.856 175 L CB -0.169 41.895 42.059 0.008 0.000 1.192 175 L HN -0.015 nan 8.230 nan 0.000 0.484 176 E N 0.412 120.602 120.200 -0.016 0.000 2.085 176 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 176 E C 1.864 178.426 176.600 -0.063 0.000 0.994 176 E CA 1.474 57.859 56.400 -0.025 0.000 0.801 176 E CB 0.086 29.773 29.700 -0.022 0.000 0.743 176 E HN 0.318 nan 8.360 nan 0.000 0.453 177 K N 0.900 121.242 120.400 -0.097 0.000 2.000 177 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 177 K C 2.196 178.675 176.600 -0.202 0.000 1.053 177 K CA 1.516 57.673 56.287 -0.216 0.000 0.946 177 K CB -0.321 32.066 32.500 -0.189 0.000 0.723 177 K HN 0.072 nan 8.250 nan 0.000 0.446 178 L N 0.746 121.927 121.223 -0.069 0.000 2.151 178 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 178 L C 2.281 179.199 176.870 0.080 0.000 1.084 178 L CA 1.111 55.980 54.840 0.047 0.000 0.764 178 L CB -0.537 41.542 42.059 0.034 0.000 0.891 178 L HN 0.143 nan 8.230 nan 0.000 0.435 179 V N -0.765 119.156 119.914 0.012 0.000 2.283 179 V HA -0.241 3.879 4.120 -0.000 0.000 0.243 179 V C 2.092 178.210 176.094 0.040 0.000 1.039 179 V CA 1.895 64.211 62.300 0.027 0.000 1.016 179 V CB -0.581 31.241 31.823 -0.001 0.000 0.650 179 V HN 0.412 nan 8.190 nan 0.000 0.449 180 D N -0.221 120.170 120.400 -0.015 0.000 2.117 180 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 180 D C 1.589 177.989 176.300 0.167 0.000 0.987 180 D CA 1.569 55.588 54.000 0.030 0.000 0.829 180 D CB -0.415 40.366 40.800 -0.032 0.000 0.961 180 D HN 0.641 nan 8.370 nan 0.000 0.460 181 H N -0.997 118.064 119.070 -0.016 0.000 2.660 181 H HA 0.176 4.732 4.556 -0.000 0.000 0.310 181 H C 0.293 175.448 175.328 -0.288 0.000 1.080 181 H CA -0.026 55.947 56.048 -0.124 0.000 1.145 181 H CB 0.265 29.948 29.762 -0.131 0.000 1.432 181 H HN 0.172 nan 8.280 nan 0.000 0.542 182 H N -0.948 118.181 119.070 0.098 0.000 3.676 182 H HA 0.042 4.598 4.556 0.000 0.000 0.268 182 H C -2.385 172.955 175.328 0.020 0.000 1.127 182 H CA -0.695 55.381 56.048 0.046 0.000 1.162 182 H CB 0.373 30.153 29.762 0.030 0.000 1.967 182 H HN 0.321 nan 8.280 nan 0.000 0.850 183 P HA -0.099 nan 4.420 nan 0.000 0.148 183 P C -0.271 177.057 177.300 0.046 0.000 0.993 183 P CA 1.381 64.517 63.100 0.060 0.000 1.195 183 P CB -0.955 30.767 31.700 0.038 0.000 1.599 184 E N 1.073 121.301 120.200 0.047 0.000 2.406 184 E HA 0.301 4.651 4.350 -0.000 0.000 0.215 184 E C -0.045 176.563 176.600 0.013 0.000 1.082 184 E CA -0.494 55.922 56.400 0.025 0.000 0.855 184 E CB -0.945 28.774 29.700 0.033 0.000 0.945 184 E HN 0.343 nan 8.360 nan 0.000 0.430 185 G N 0.908 109.704 108.800 -0.008 0.000 3.138 185 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.685 185 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.685 185 G C -0.005 174.856 174.900 -0.065 0.000 0.995 185 G CA -0.075 45.002 45.100 -0.039 0.000 0.849 185 G HN 0.307 nan 8.290 nan 0.000 0.537 186 L N 1.700 122.851 121.223 -0.120 0.000 2.584 186 L HA 0.764 5.104 4.340 -0.000 0.000 0.153 186 L C 1.449 178.218 176.870 -0.169 0.000 1.336 186 L CA 1.214 55.915 54.840 -0.232 0.000 2.295 186 L CB 0.178 42.093 42.059 -0.240 0.000 2.581 186 L HN 1.278 nan 8.230 nan 0.000 0.640 187 S N -1.667 113.935 115.700 -0.164 0.000 2.571 187 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 187 S C 0.489 175.057 174.600 -0.054 0.000 1.128 187 S CA -0.359 57.782 58.200 -0.098 0.000 0.970 187 S CB 1.219 64.359 63.200 -0.101 0.000 1.039 187 S HN 0.807 nan 8.310 nan 0.000 0.485 188 A N 5.033 127.846 122.820 -0.012 0.000 1.885 188 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 188 A C 2.051 179.725 177.584 0.149 0.000 1.255 188 A CA 2.337 54.415 52.037 0.068 0.000 0.692 188 A CB -1.228 17.802 19.000 0.051 0.000 0.842 188 A HN 0.901 nan 8.150 nan 0.000 0.465 189 R N -0.866 119.707 120.500 0.121 0.000 2.132 189 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 189 R C 2.243 178.475 176.300 -0.113 0.000 1.125 189 R CA 1.998 58.115 56.100 0.028 0.000 0.914 189 R CB -0.555 29.732 30.300 -0.021 0.000 0.845 189 R HN 0.630 nan 8.270 nan 0.000 0.431 190 E N -0.052 120.064 120.200 -0.140 0.000 2.169 190 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 190 E C 1.827 178.318 176.600 -0.182 0.000 1.016 190 E CA 1.576 57.855 56.400 -0.203 0.000 0.817 190 E CB -0.449 29.154 29.700 -0.163 0.000 0.736 190 E HN 0.486 nan 8.360 nan 0.000 0.462 191 A N 0.907 123.651 122.820 -0.127 0.000 1.865 191 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 191 A C 2.654 180.161 177.584 -0.128 0.000 1.191 191 A CA 2.041 54.011 52.037 -0.111 0.000 0.623 191 A CB -0.922 18.037 19.000 -0.067 0.000 0.826 191 A HN 0.147 nan 8.150 nan 0.000 0.444 192 V N 0.575 120.393 119.914 -0.161 0.000 2.220 192 V HA -0.403 3.717 4.120 -0.000 0.000 0.250 192 V C 2.439 178.415 176.094 -0.197 0.000 1.056 192 V CA 2.648 64.806 62.300 -0.237 0.000 1.016 192 V CB -1.075 30.492 31.823 -0.426 0.000 0.639 192 V HN 0.607 nan 8.190 nan 0.000 0.446 193 K N -0.157 120.095 120.400 -0.247 0.000 2.001 193 K HA -0.346 3.974 4.320 -0.000 0.000 0.223 193 K C 2.283 178.817 176.600 -0.109 0.000 1.055 193 K CA 2.296 58.435 56.287 -0.247 0.000 0.965 193 K CB -0.466 31.712 32.500 -0.535 0.000 0.730 193 K HN 0.347 nan 8.250 nan 0.000 0.449 194 Q N 0.574 120.312 119.800 -0.103 0.000 2.368 194 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 194 Q C 1.677 177.672 176.000 -0.009 0.000 0.982 194 Q CA 1.515 57.302 55.803 -0.027 0.000 0.884 194 Q CB -0.190 28.527 28.738 -0.035 0.000 0.933 194 Q HN 0.401 nan 8.270 nan 0.000 0.460 195 A N -0.052 122.746 122.820 -0.036 0.000 1.854 195 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 195 A C 2.249 179.861 177.584 0.046 0.000 1.192 195 A CA 1.520 53.550 52.037 -0.012 0.000 0.611 195 A CB -1.194 17.775 19.000 -0.051 0.000 0.832 195 A HN 0.475 nan 8.150 nan 0.000 0.442 196 A N -0.241 122.609 122.820 0.051 0.000 2.076 196 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 196 A C 2.075 179.804 177.584 0.242 0.000 1.160 196 A CA 2.052 54.183 52.037 0.156 0.000 0.653 196 A CB -0.438 18.630 19.000 0.114 0.000 0.801 196 A HN 0.624 nan 8.150 nan 0.000 0.455 197 K N 0.061 120.536 120.400 0.125 0.000 1.991 197 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 197 K C 1.700 178.399 176.600 0.166 0.000 1.045 197 K CA 1.415 57.770 56.287 0.113 0.000 0.937 197 K CB -0.348 32.193 32.500 0.068 0.000 0.720 197 K HN 0.431 nan 8.250 nan 0.000 0.438 198 I N 1.853 122.490 120.570 0.113 0.000 2.502 198 I HA -0.279 3.891 4.170 -0.000 0.000 0.258 198 I C 1.995 178.175 176.117 0.104 0.000 1.172 198 I CA 0.538 61.892 61.300 0.091 0.000 1.430 198 I CB -0.285 37.745 38.000 0.051 0.000 1.086 198 I HN 0.252 nan 8.210 nan 0.000 0.440 199 I N -0.054 120.604 120.570 0.148 0.000 2.206 199 I HA -0.212 3.958 4.170 -0.000 0.000 0.239 199 I C 2.530 178.704 176.117 0.093 0.000 1.078 199 I CA 1.573 62.925 61.300 0.088 0.000 1.367 199 I CB -1.338 36.716 38.000 0.091 0.000 1.078 199 I HN 0.115 nan 8.210 nan 0.000 0.413 200 Y N 1.401 121.770 120.300 0.115 0.000 1.977 200 Y HA -0.304 4.246 4.550 -0.000 0.000 0.264 200 Y C 2.551 178.519 175.900 0.113 0.000 1.167 200 Y CA 1.776 59.987 58.100 0.184 0.000 1.102 200 Y CB -1.225 37.360 38.460 0.209 0.000 0.948 200 Y HN 0.044 nan 8.280 nan 0.000 0.489 201 L N -0.450 120.938 121.223 0.274 0.000 2.151 201 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 201 L C 2.370 179.290 176.870 0.084 0.000 1.084 201 L CA 2.110 57.040 54.840 0.150 0.000 0.764 201 L CB -1.600 40.525 42.059 0.110 0.000 0.891 201 L HN 0.315 nan 8.230 nan 0.000 0.435 202 A N -2.258 120.597 122.820 0.059 0.000 2.132 202 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 202 A C 2.114 179.672 177.584 -0.043 0.000 1.154 202 A CA 0.641 52.680 52.037 0.003 0.000 0.753 202 A CB -0.738 18.259 19.000 -0.005 0.000 0.826 202 A HN 0.527 nan 8.150 nan 0.000 0.469 203 H N 0.130 119.087 119.070 -0.188 0.000 2.546 203 H HA 0.007 4.563 4.556 0.000 0.000 0.277 203 H C 1.397 176.631 175.328 -0.157 0.000 1.004 203 H CA 1.335 57.193 56.048 -0.317 0.000 1.231 203 H CB -0.054 29.296 29.762 -0.688 0.000 1.382 203 H HN 0.392 nan 8.280 nan 0.000 0.580 204 E N 0.278 120.374 120.200 -0.173 0.000 2.526 204 E HA -0.112 4.238 4.350 -0.000 0.000 0.206 204 E C 0.364 176.850 176.600 -0.190 0.000 1.139 204 E CA 0.729 57.034 56.400 -0.159 0.000 0.913 204 E CB -0.385 29.292 29.700 -0.038 0.000 0.868 204 E HN 0.535 nan 8.360 nan 0.000 0.564 205 D N -1.411 118.838 120.400 -0.252 0.000 2.433 205 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 205 D C 0.108 176.275 176.300 -0.221 0.000 1.114 205 D CA 0.119 54.014 54.000 -0.177 0.000 0.837 205 D CB 0.329 41.060 40.800 -0.115 0.000 0.984 205 D HN 0.147 nan 8.370 nan 0.000 0.505 206 N N -0.304 118.138 118.700 -0.430 0.000 2.143 206 N HA 0.005 4.745 4.740 -0.000 0.000 0.222 206 N C 1.297 176.553 175.510 -0.423 0.000 1.264 206 N CA -0.099 52.730 53.050 -0.368 0.000 0.897 206 N CB 0.731 39.059 38.487 -0.265 0.000 1.092 206 N HN 0.038 nan 8.380 nan 0.000 0.516 207 K N 1.434 121.533 120.400 -0.501 0.000 2.091 207 K HA -0.367 3.953 4.320 -0.000 0.000 0.225 207 K C 1.245 177.856 176.600 0.018 0.000 1.028 207 K CA 2.149 58.315 56.287 -0.202 0.000 0.965 207 K CB -0.721 31.720 32.500 -0.099 0.000 0.786 207 K HN 0.289 nan 8.250 nan 0.000 0.459 208 E N 2.307 122.508 120.200 0.002 0.000 2.515 208 E HA -0.111 4.239 4.350 -0.000 0.000 0.201 208 E C -0.192 176.456 176.600 0.080 0.000 1.071 208 E CA 1.014 57.440 56.400 0.043 0.000 0.880 208 E CB -0.047 29.664 29.700 0.019 0.000 0.828 208 E HN 0.503 nan 8.360 nan 0.000 0.540 209 K N 2.193 122.670 120.400 0.127 0.000 2.562 209 K HA 0.130 4.450 4.320 -0.000 0.000 0.206 209 K C -0.838 175.923 176.600 0.268 0.000 1.033 209 K CA -0.717 55.668 56.287 0.162 0.000 1.029 209 K CB 0.637 33.213 32.500 0.127 0.000 1.393 209 K HN -0.079 nan 8.250 nan 0.000 0.539 210 D N 2.396 122.918 120.400 0.203 0.000 2.795 210 D HA -0.182 4.458 4.640 -0.000 0.000 0.221 210 D C -0.416 175.972 176.300 0.147 0.000 1.108 210 D CA 0.839 54.931 54.000 0.155 0.000 0.832 210 D CB 0.313 41.143 40.800 0.049 0.000 1.183 210 D HN 0.253 nan 8.370 nan 0.000 0.503 211 F N 0.397 120.233 119.950 -0.190 0.000 2.679 211 F HA 0.686 5.213 4.527 0.000 0.000 0.341 211 F C -0.701 174.977 175.800 -0.203 0.000 1.095 211 F CA -1.303 56.556 58.000 -0.235 0.000 1.004 211 F CB 1.118 39.853 39.000 -0.442 0.000 1.388 211 F HN 0.276 nan 8.300 nan 0.000 0.505 212 E N 1.367 121.513 120.200 -0.090 0.000 2.246 212 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 212 E C -2.060 174.554 176.600 0.024 0.000 0.880 212 E CA -0.991 55.319 56.400 -0.150 0.000 0.762 212 E CB 2.304 31.973 29.700 -0.052 0.000 1.180 212 E HN 0.806 nan 8.360 nan 0.000 0.416 213 L N 3.538 124.737 121.223 -0.040 0.000 2.334 213 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 213 L C -0.798 176.108 176.870 0.058 0.000 1.075 213 L CA 0.061 54.949 54.840 0.080 0.000 0.804 213 L CB 1.327 43.449 42.059 0.104 0.000 1.174 213 L HN 0.603 nan 8.230 nan 0.000 0.438 214 E N 4.629 124.870 120.200 0.070 0.000 2.241 214 E HA 0.571 4.921 4.350 -0.000 0.000 0.263 214 E C -1.589 175.032 176.600 0.034 0.000 0.882 214 E CA -0.445 55.997 56.400 0.070 0.000 0.769 214 E CB 1.191 30.951 29.700 0.100 0.000 1.185 214 E HN 0.596 nan 8.360 nan 0.000 0.415 215 I N 2.522 123.089 120.570 -0.006 0.000 2.608 215 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 215 I C -0.341 175.669 176.117 -0.178 0.000 1.049 215 I CA -0.778 60.476 61.300 -0.077 0.000 1.063 215 I CB 2.096 40.024 38.000 -0.120 0.000 1.248 215 I HN 0.444 nan 8.210 nan 0.000 0.424 216 S N 3.784 119.370 115.700 -0.190 0.000 2.627 216 S HA 0.851 5.321 4.470 -0.000 0.000 0.283 216 S C -1.644 172.970 174.600 0.023 0.000 1.127 216 S CA -0.622 57.406 58.200 -0.288 0.000 0.863 216 S CB 2.588 65.419 63.200 -0.615 0.000 1.121 216 S HN 0.837 nan 8.310 nan 0.000 0.479 217 W N -0.530 120.567 121.300 -0.338 0.000 3.005 217 W HA 0.781 5.441 4.660 -0.000 0.000 0.343 217 W C -1.969 174.418 176.519 -0.220 0.000 1.243 217 W CA -2.125 55.084 57.345 -0.226 0.000 1.186 217 W CB 0.607 29.953 29.460 -0.191 0.000 1.453 217 W HN 1.109 nan 8.180 nan 0.000 0.575 218 C N 2.701 121.925 119.300 -0.127 0.000 2.607 218 C HA 0.779 5.239 4.460 -0.000 0.000 0.350 218 C C -1.102 173.721 174.990 -0.280 0.000 1.101 218 C CA 0.019 58.921 59.018 -0.194 0.000 1.282 218 C CB 0.563 28.368 27.740 0.107 0.000 1.825 218 C HN 0.818 nan 8.230 nan 0.000 0.460 219 S N 4.056 119.515 115.700 -0.403 0.000 2.543 219 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 219 S C 0.078 174.522 174.600 -0.260 0.000 1.152 219 S CA -0.521 57.477 58.200 -0.337 0.000 0.910 219 S CB 1.373 64.291 63.200 -0.469 0.000 1.105 219 S HN 1.002 nan 8.310 nan 0.000 0.465 220 L N 4.791 125.917 121.223 -0.161 0.000 2.447 220 L HA 0.021 4.361 4.340 -0.000 0.000 0.225 220 L C 1.745 178.545 176.870 -0.116 0.000 1.148 220 L CA 2.496 57.269 54.840 -0.112 0.000 0.808 220 L CB -0.339 41.675 42.059 -0.075 0.000 0.928 220 L HN 0.801 nan 8.230 nan 0.000 0.448 221 S N -4.182 111.424 115.700 -0.157 0.000 2.741 221 S HA 0.171 4.641 4.470 -0.000 0.000 0.245 221 S C 1.631 176.137 174.600 -0.157 0.000 1.083 221 S CA -0.378 57.746 58.200 -0.127 0.000 0.873 221 S CB -0.097 63.047 63.200 -0.093 0.000 0.814 221 S HN 0.263 nan 8.310 nan 0.000 0.476 222 E N 1.906 121.934 120.200 -0.287 0.000 2.251 222 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 222 E C 2.140 178.512 176.600 -0.380 0.000 0.964 222 E CA 1.675 57.878 56.400 -0.328 0.000 0.868 222 E CB -0.056 29.322 29.700 -0.537 0.000 0.828 222 E HN 0.787 nan 8.360 nan 0.000 0.481 223 T N -2.245 112.001 114.554 -0.513 0.000 3.010 223 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 223 T C 0.932 175.524 174.700 -0.180 0.000 1.047 223 T CA 0.772 62.646 62.100 -0.376 0.000 1.140 223 T CB 0.068 68.644 68.868 -0.487 0.000 0.885 223 T HN 0.221 nan 8.240 nan 0.000 0.464 224 N N -0.104 118.494 118.700 -0.169 0.000 2.995 224 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 224 N C 0.830 176.305 175.510 -0.058 0.000 1.129 224 N CA 0.320 53.316 53.050 -0.090 0.000 0.721 224 N CB -1.395 37.060 38.487 -0.053 0.000 1.079 224 N HN 0.903 nan 8.380 nan 0.000 0.553 225 G N -0.895 107.861 108.800 -0.073 0.000 2.284 225 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.230 225 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.230 225 G C 0.055 174.967 174.900 0.020 0.000 1.021 225 G CA 0.347 45.431 45.100 -0.027 0.000 0.619 225 G HN 0.277 nan 8.290 nan 0.000 0.510 226 L N 1.564 122.797 121.223 0.016 0.000 2.379 226 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 226 L C 0.848 177.766 176.870 0.081 0.000 1.084 226 L CA -1.209 53.679 54.840 0.080 0.000 0.802 226 L CB 1.081 43.181 42.059 0.068 0.000 1.175 226 L HN 0.317 nan 8.230 nan 0.000 0.448 227 H N 3.221 122.325 119.070 0.057 0.000 2.562 227 H HA 0.418 4.974 4.556 -0.000 0.000 0.314 227 H C -1.273 174.121 175.328 0.110 0.000 1.079 227 H CA -0.301 55.788 56.048 0.068 0.000 1.349 227 H CB 0.921 30.750 29.762 0.111 0.000 1.432 227 H HN 0.561 nan 8.280 nan 0.000 0.479 228 K N 3.929 124.181 120.400 -0.246 0.000 2.395 228 K HA 0.290 4.610 4.320 -0.000 0.000 0.247 228 K C -1.054 175.546 176.600 -0.001 0.000 0.973 228 K CA -0.888 55.415 56.287 0.026 0.000 0.828 228 K CB 1.893 34.471 32.500 0.130 0.000 1.272 228 K HN 0.220 nan 8.250 nan 0.000 0.439 229 F N 1.206 121.203 119.950 0.078 0.000 2.410 229 F HA 0.146 4.673 4.527 0.000 0.000 0.348 229 F C 0.278 176.116 175.800 0.064 0.000 1.106 229 F CA -0.591 57.455 58.000 0.077 0.000 1.163 229 F CB 1.166 40.214 39.000 0.081 0.000 1.129 229 F HN 0.065 nan 8.300 nan 0.000 0.516 230 V N 5.400 125.320 119.914 0.011 0.000 2.326 230 V HA 0.147 4.267 4.120 -0.000 0.000 0.249 230 V C 0.073 176.159 176.094 -0.012 0.000 1.114 230 V CA -0.405 61.816 62.300 -0.131 0.000 1.028 230 V CB -1.117 30.465 31.823 -0.401 0.000 1.170 230 V HN 0.714 nan 8.190 nan 0.000 0.494 231 K N 3.000 123.427 120.400 0.046 0.000 2.346 231 K HA 0.955 5.275 4.320 -0.000 0.000 0.238 231 K C 0.512 177.122 176.600 0.017 0.000 1.039 231 K CA -0.134 56.182 56.287 0.049 0.000 0.861 231 K CB 2.136 34.686 32.500 0.085 0.000 1.278 231 K HN 0.717 nan 8.250 nan 0.000 0.460 232 G N 0.876 109.685 108.800 0.014 0.000 2.498 232 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 232 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 232 G C 0.102 174.998 174.900 -0.007 0.000 1.170 232 G CA 0.384 45.489 45.100 0.008 0.000 0.944 232 G HN 0.741 nan 8.290 nan 0.000 0.567 233 D N -0.072 120.324 120.400 -0.006 0.000 2.077 233 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 233 D C 2.635 178.916 176.300 -0.032 0.000 0.986 233 D CA 1.518 55.511 54.000 -0.012 0.000 0.829 233 D CB -0.200 40.599 40.800 -0.001 0.000 0.983 233 D HN 0.290 nan 8.370 nan 0.000 0.453 234 L N 1.434 122.625 121.223 -0.054 0.000 2.189 234 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 234 L C 2.094 178.883 176.870 -0.135 0.000 1.097 234 L CA 1.093 55.868 54.840 -0.109 0.000 0.764 234 L CB -0.573 41.385 42.059 -0.168 0.000 0.900 234 L HN 0.011 nan 8.230 nan 0.000 0.436 235 L N -0.950 120.210 121.223 -0.105 0.000 2.093 235 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 235 L C 2.408 179.248 176.870 -0.049 0.000 1.085 235 L CA 1.889 56.675 54.840 -0.090 0.000 0.755 235 L CB -0.755 41.273 42.059 -0.051 0.000 0.904 235 L HN 0.414 nan 8.230 nan 0.000 0.435 236 Q N 0.261 120.042 119.800 -0.030 0.000 1.965 236 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 236 Q C 2.037 178.037 176.000 0.000 0.000 0.981 236 Q CA 2.227 58.023 55.803 -0.011 0.000 0.834 236 Q CB -0.329 28.404 28.738 -0.007 0.000 0.900 236 Q HN 0.635 nan 8.270 nan 0.000 0.426 237 E N 0.045 120.248 120.200 0.005 0.000 2.095 237 E HA -0.342 4.008 4.350 -0.000 0.000 0.212 237 E C 1.879 178.527 176.600 0.079 0.000 1.044 237 E CA 1.493 57.924 56.400 0.051 0.000 0.857 237 E CB -0.508 29.211 29.700 0.032 0.000 0.764 237 E HN 0.506 nan 8.360 nan 0.000 0.462 238 A N 0.885 123.700 122.820 -0.009 0.000 1.948 238 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 238 A C 2.185 179.788 177.584 0.031 0.000 1.177 238 A CA 1.523 53.545 52.037 -0.026 0.000 0.636 238 A CB -0.713 18.217 19.000 -0.116 0.000 0.815 238 A HN 0.206 nan 8.150 nan 0.000 0.449 239 I N -0.310 120.273 120.570 0.021 0.000 2.110 239 I HA -0.224 3.946 4.170 -0.000 0.000 0.236 239 I C 2.033 178.115 176.117 -0.058 0.000 1.068 239 I CA 1.649 62.957 61.300 0.013 0.000 1.333 239 I CB -0.615 37.406 38.000 0.035 0.000 1.054 239 I HN 0.295 nan 8.210 nan 0.000 0.402 240 D N 0.792 121.180 120.400 -0.021 0.000 2.123 240 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 240 D C 1.924 178.197 176.300 -0.046 0.000 0.992 240 D CA 1.388 55.357 54.000 -0.052 0.000 0.833 240 D CB -0.418 40.364 40.800 -0.031 0.000 0.954 240 D HN 0.213 nan 8.370 nan 0.000 0.455 241 F N 0.875 120.767 119.950 -0.097 0.000 2.605 241 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 241 F C 1.804 177.539 175.800 -0.107 0.000 1.146 241 F CA 0.444 58.394 58.000 -0.085 0.000 1.478 241 F CB 0.133 39.092 39.000 -0.069 0.000 1.107 241 F HN -0.090 nan 8.300 nan 0.000 0.600 242 A N -1.856 120.962 122.820 -0.002 0.000 2.048 242 A HA 0.089 4.409 4.320 -0.000 0.000 0.197 242 A C 1.964 179.362 177.584 -0.309 0.000 1.486 242 A CA -0.084 51.873 52.037 -0.134 0.000 1.029 242 A CB -0.124 18.759 19.000 -0.195 0.000 1.101 242 A HN 0.176 nan 8.150 nan 0.000 0.470 243 Q N 0.539 120.136 119.800 -0.338 0.000 2.224 243 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 243 Q C 1.904 177.801 176.000 -0.171 0.000 0.970 243 Q CA 1.613 57.233 55.803 -0.306 0.000 0.865 243 Q CB -0.087 28.527 28.738 -0.206 0.000 0.922 243 Q HN 0.762 nan 8.270 nan 0.000 0.445 244 K N 0.781 121.086 120.400 -0.159 0.000 2.007 244 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 244 K C 1.500 178.030 176.600 -0.116 0.000 1.047 244 K CA 1.249 57.451 56.287 -0.141 0.000 0.937 244 K CB 0.065 32.446 32.500 -0.197 0.000 0.718 244 K HN 0.125 nan 8.250 nan 0.000 0.438 245 E N 0.446 120.576 120.200 -0.117 0.000 2.409 245 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 245 E C 1.795 178.368 176.600 -0.045 0.000 1.024 245 E CA 0.391 56.750 56.400 -0.068 0.000 0.861 245 E CB -0.045 29.634 29.700 -0.034 0.000 0.788 245 E HN 0.284 nan 8.360 nan 0.000 0.521 246 I N 1.563 122.093 120.570 -0.066 0.000 2.493 246 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 246 I C 0.742 176.859 176.117 0.000 0.000 1.160 246 I CA 0.544 61.829 61.300 -0.025 0.000 1.445 246 I CB -0.145 37.831 38.000 -0.041 0.000 1.086 246 I HN -0.023 nan 8.210 nan 0.000 0.433 247 N N 0.000 118.689 118.700 -0.018 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 247 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 247 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667