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 2bp7_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATTTMTMIQA LRSAMDVMLE RDDNVVVYGQ DVGYFGGVFR CTEGLQTKYG DATA SEQUENCE KSRVFDAPIS ESGIVGTAVG MGAYGLRPVV EIQFADYFYP ASDQIVSEMA DATA SEQUENCE RLRYRSAGEF IAPLTLRMPC GGGIYGGQTH SQSPEAMFTQ VCGLRTVMPS DATA SEQUENCE NPYDAKGLLI ASIECDDPVI FLEPKRLYNG PFDGHHDRPV TPWSKHPHSA DATA SEQUENCE VPDGYYTVPL DKAAITRPGN DVSVLTYGTT VYVAQVAAEE SGVDAEVIDL DATA SEQUENCE RSLWPLDLDT IVESVKKTGR CVVVHEATRT CGFGAELVSL VQEHCFHHLE DATA SEQUENCE APIERVTGWD TPYPHAQEWA YFPGPSRVGA ALKKVMEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 T N 0.702 115.262 114.554 0.009 0.000 2.909 3 T HA 0.773 5.123 4.350 -0.000 0.000 0.299 3 T C -1.004 173.708 174.700 0.020 0.000 1.073 3 T CA -0.166 61.940 62.100 0.011 0.000 0.999 3 T CB 1.859 70.729 68.868 0.003 0.000 1.098 3 T HN 0.854 nan 8.240 nan 0.000 0.477 4 T N 1.817 116.388 114.554 0.028 0.000 2.912 4 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 4 T C -0.360 174.366 174.700 0.043 0.000 1.052 4 T CA -0.636 61.483 62.100 0.033 0.000 0.996 4 T CB 1.610 70.497 68.868 0.031 0.000 1.070 4 T HN 0.522 nan 8.240 nan 0.000 0.465 5 T N 3.538 118.120 114.554 0.048 0.000 2.769 5 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 5 T C 0.058 174.798 174.700 0.067 0.000 0.931 5 T CA -0.197 61.943 62.100 0.066 0.000 1.139 5 T CB -0.150 68.763 68.868 0.076 0.000 0.881 5 T HN 0.333 nan 8.240 nan 0.000 0.532 6 M N 2.248 121.883 119.600 0.058 0.000 2.662 6 M HA 0.574 5.054 4.480 -0.000 0.000 0.310 6 M C 0.636 176.953 176.300 0.028 0.000 1.204 6 M CA -1.309 54.013 55.300 0.038 0.000 0.891 6 M CB 1.793 34.397 32.600 0.007 0.000 1.732 6 M HN 0.858 nan 8.290 nan 0.000 0.467 7 T N -1.661 112.930 114.554 0.061 0.000 2.847 7 T HA 0.376 4.726 4.350 -0.000 0.000 0.279 7 T C 1.244 175.910 174.700 -0.056 0.000 0.984 7 T CA -0.095 62.068 62.100 0.106 0.000 0.988 7 T CB 1.042 70.066 68.868 0.261 0.000 1.040 7 T HN 0.670 nan 8.240 nan 0.000 0.528 8 M N 0.927 120.487 119.600 -0.066 0.000 2.106 8 M HA -0.050 4.430 4.480 -0.000 0.000 0.259 8 M C 2.206 178.534 176.300 0.047 0.000 1.068 8 M CA 1.447 56.754 55.300 0.010 0.000 1.100 8 M CB -1.762 30.987 32.600 0.249 0.000 1.351 8 M HN 0.759 nan 8.290 nan 0.000 0.404 9 I N -0.246 120.329 120.570 0.008 0.000 2.118 9 I HA -0.380 3.790 4.170 -0.000 0.000 0.241 9 I C 2.719 178.780 176.117 -0.093 0.000 1.070 9 I CA 2.382 63.578 61.300 -0.174 0.000 1.327 9 I CB -0.655 37.213 38.000 -0.220 0.000 1.034 9 I HN 0.503 nan 8.210 nan 0.000 0.405 10 Q N 0.268 120.043 119.800 -0.041 0.000 2.119 10 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 10 Q C 2.440 178.418 176.000 -0.036 0.000 0.972 10 Q CA 1.595 57.379 55.803 -0.031 0.000 0.847 10 Q CB -0.263 28.474 28.738 -0.002 0.000 0.903 10 Q HN 0.599 nan 8.270 nan 0.000 0.433 11 A N 0.918 123.712 122.820 -0.043 0.000 1.877 11 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 11 A C 2.070 179.614 177.584 -0.067 0.000 1.186 11 A CA 1.153 53.160 52.037 -0.050 0.000 0.620 11 A CB -0.706 18.255 19.000 -0.066 0.000 0.822 11 A HN 0.282 nan 8.150 nan 0.000 0.443 12 L N -1.101 120.088 121.223 -0.056 0.000 2.083 12 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 12 L C 2.744 179.553 176.870 -0.101 0.000 1.083 12 L CA 1.768 56.562 54.840 -0.076 0.000 0.752 12 L CB -0.470 41.578 42.059 -0.018 0.000 0.899 12 L HN 0.447 nan 8.230 nan 0.000 0.433 13 R N -0.385 120.065 120.500 -0.083 0.000 2.081 13 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 13 R C 2.590 178.856 176.300 -0.057 0.000 1.131 13 R CA 1.734 57.791 56.100 -0.072 0.000 0.960 13 R CB -0.238 30.024 30.300 -0.064 0.000 0.856 13 R HN 0.194 nan 8.270 nan 0.000 0.436 14 S N -0.347 115.323 115.700 -0.050 0.000 2.355 14 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 14 S C 1.957 176.521 174.600 -0.060 0.000 1.031 14 S CA 1.121 59.303 58.200 -0.031 0.000 0.993 14 S CB -0.292 62.899 63.200 -0.015 0.000 0.859 14 S HN 0.543 nan 8.310 nan 0.000 0.453 15 A N 1.078 123.831 122.820 -0.113 0.000 1.892 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 15 A C 2.516 180.008 177.584 -0.154 0.000 1.188 15 A CA 2.338 54.273 52.037 -0.171 0.000 0.631 15 A CB -0.962 17.890 19.000 -0.246 0.000 0.822 15 A HN 0.547 nan 8.150 nan 0.000 0.447 16 M N -0.783 118.727 119.600 -0.150 0.000 2.159 16 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 16 M C 2.074 178.294 176.300 -0.132 0.000 1.063 16 M CA 2.070 57.278 55.300 -0.154 0.000 1.110 16 M CB -1.332 31.180 32.600 -0.146 0.000 1.374 16 M HN 0.840 nan 8.290 nan 0.000 0.411 17 D N -0.148 120.217 120.400 -0.057 0.000 2.117 17 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 17 D C 1.755 178.074 176.300 0.031 0.000 0.987 17 D CA 1.538 55.561 54.000 0.038 0.000 0.829 17 D CB -0.108 40.752 40.800 0.100 0.000 0.961 17 D HN 0.289 nan 8.370 nan 0.000 0.460 18 V N -0.197 119.720 119.914 0.004 0.000 2.237 18 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 18 V C 2.835 178.919 176.094 -0.016 0.000 1.046 18 V CA 1.960 64.276 62.300 0.026 0.000 1.007 18 V CB -0.657 31.192 31.823 0.044 0.000 0.638 18 V HN 0.285 nan 8.190 nan 0.000 0.445 19 M N -1.224 118.337 119.600 -0.066 0.000 2.229 19 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 19 M C 2.138 178.344 176.300 -0.156 0.000 1.063 19 M CA 1.109 56.352 55.300 -0.095 0.000 1.114 19 M CB -1.252 31.282 32.600 -0.109 0.000 1.387 19 M HN 0.427 nan 8.290 nan 0.000 0.420 20 L N 0.530 121.600 121.223 -0.254 0.000 2.042 20 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 20 L C 2.490 179.115 176.870 -0.409 0.000 1.076 20 L CA 2.449 57.003 54.840 -0.476 0.000 0.749 20 L CB -1.111 40.402 42.059 -0.911 0.000 0.893 20 L HN 0.538 nan 8.230 nan 0.000 0.432 21 E N -0.480 119.613 120.200 -0.179 0.000 2.046 21 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 21 E C 2.447 179.052 176.600 0.009 0.000 0.982 21 E CA 1.322 57.770 56.400 0.080 0.000 0.800 21 E CB -0.251 29.555 29.700 0.177 0.000 0.756 21 E HN 0.289 nan 8.360 nan 0.000 0.449 22 R N -0.152 120.325 120.500 -0.040 0.000 2.115 22 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 22 R C -0.200 176.055 176.300 -0.076 0.000 1.111 22 R CA 1.322 57.379 56.100 -0.073 0.000 0.976 22 R CB 0.150 30.373 30.300 -0.128 0.000 0.870 22 R HN 0.131 nan 8.270 nan 0.000 0.445 23 D N -0.604 119.753 120.400 -0.073 0.000 2.620 23 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 23 D C -0.443 175.830 176.300 -0.045 0.000 1.207 23 D CA -0.411 53.553 54.000 -0.059 0.000 0.884 23 D CB 1.449 42.209 40.800 -0.066 0.000 1.262 23 D HN -0.078 nan 8.370 nan 0.000 0.552 24 D N 2.128 122.518 120.400 -0.017 0.000 2.218 24 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 24 D C 0.968 177.275 176.300 0.011 0.000 0.976 24 D CA 0.697 54.699 54.000 0.004 0.000 0.853 24 D CB 0.421 41.234 40.800 0.021 0.000 0.939 24 D HN 0.450 nan 8.370 nan 0.000 0.481 25 N N 0.384 119.091 118.700 0.012 0.000 2.463 25 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 25 N C 0.487 176.008 175.510 0.019 0.000 1.078 25 N CA 0.057 53.128 53.050 0.035 0.000 0.902 25 N CB 0.722 39.237 38.487 0.047 0.000 0.970 25 N HN 0.030 nan 8.380 nan 0.000 0.451 26 V N 1.881 121.782 119.914 -0.023 0.000 2.655 26 V HA 0.086 4.206 4.120 -0.000 0.000 0.300 26 V C 0.356 176.427 176.094 -0.039 0.000 1.044 26 V CA 0.078 62.347 62.300 -0.050 0.000 1.095 26 V CB 1.336 33.097 31.823 -0.104 0.000 0.952 26 V HN -0.154 nan 8.190 nan 0.000 0.485 27 V N 5.114 125.020 119.914 -0.013 0.000 2.888 27 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 27 V C -0.612 175.476 176.094 -0.010 0.000 1.114 27 V CA -0.569 61.756 62.300 0.041 0.000 0.940 27 V CB 2.499 34.424 31.823 0.169 0.000 1.021 27 V HN 0.561 nan 8.190 nan 0.000 0.426 28 V N 5.626 125.516 119.914 -0.041 0.000 2.487 28 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 28 V C -0.949 175.035 176.094 -0.184 0.000 1.028 28 V CA -0.551 61.667 62.300 -0.135 0.000 0.860 28 V CB 1.345 33.088 31.823 -0.133 0.000 0.991 28 V HN 0.941 nan 8.190 nan 0.000 0.427 29 Y N 2.376 122.428 120.300 -0.414 0.000 2.689 29 Y HA 0.983 5.533 4.550 -0.000 0.000 0.333 29 Y C -0.157 175.569 175.900 -0.291 0.000 1.208 29 Y CA -0.314 57.438 58.100 -0.580 0.000 1.055 29 Y CB 1.647 39.268 38.460 -1.399 0.000 1.304 29 Y HN 1.028 nan 8.280 nan 0.000 0.455 30 G N 0.524 109.298 108.800 -0.043 0.000 2.345 30 G HA2 0.253 4.213 3.960 -0.000 0.000 0.285 30 G HA3 0.253 4.213 3.960 -0.000 0.000 0.285 30 G C -2.125 172.824 174.900 0.081 0.000 1.297 30 G CA -1.351 43.748 45.100 -0.002 0.000 0.875 30 G HN 0.763 nan 8.290 nan 0.000 0.506 31 Q N 0.896 120.751 119.800 0.092 0.000 2.293 31 Q HA 0.377 4.717 4.340 -0.000 0.000 0.263 31 Q C -0.157 175.923 176.000 0.134 0.000 1.002 31 Q CA 0.475 56.347 55.803 0.115 0.000 0.910 31 Q CB 0.585 29.391 28.738 0.114 0.000 1.185 31 Q HN 0.543 nan 8.270 nan 0.000 0.401 32 D N 1.093 121.585 120.400 0.154 0.000 3.077 32 D HA -0.205 4.435 4.640 -0.000 0.000 0.217 32 D C 0.656 177.095 176.300 0.231 0.000 1.162 32 D CA 0.656 54.791 54.000 0.224 0.000 0.943 32 D CB -1.122 39.837 40.800 0.265 0.000 1.122 32 D HN 0.379 nan 8.370 nan 0.000 0.413 33 V N 0.152 120.151 119.914 0.140 0.000 2.515 33 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 33 V C 2.459 178.605 176.094 0.085 0.000 1.058 33 V CA 2.344 64.690 62.300 0.077 0.000 1.064 33 V CB -0.286 31.544 31.823 0.011 0.000 0.675 33 V HN 0.434 nan 8.190 nan 0.000 0.461 34 G N -1.487 107.398 108.800 0.142 0.000 2.587 34 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.197 34 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.197 34 G C 1.314 176.328 174.900 0.191 0.000 1.540 34 G CA 0.846 46.048 45.100 0.170 0.000 0.910 34 G HN 0.382 nan 8.290 nan 0.000 0.437 35 Y N 0.113 120.495 120.300 0.136 0.000 2.128 35 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 35 Y C 2.346 178.341 175.900 0.159 0.000 1.154 35 Y CA 2.293 60.471 58.100 0.130 0.000 1.149 35 Y CB -0.266 38.270 38.460 0.127 0.000 0.976 35 Y HN 0.192 nan 8.280 nan 0.000 0.505 36 F N 0.327 120.401 119.950 0.207 0.000 2.456 36 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 36 F C 1.806 177.616 175.800 0.016 0.000 1.104 36 F CA 1.281 59.351 58.000 0.116 0.000 1.435 36 F CB -0.343 38.743 39.000 0.143 0.000 1.078 36 F HN 0.176 nan 8.300 nan 0.000 0.546 37 G N 0.317 109.071 108.800 -0.076 0.000 2.137 37 G HA2 0.116 4.076 3.960 -0.000 0.000 0.237 37 G HA3 0.116 4.076 3.960 -0.000 0.000 0.237 37 G C 0.647 175.428 174.900 -0.198 0.000 1.002 37 G CA 0.246 45.241 45.100 -0.175 0.000 0.702 37 G HN 1.509 nan 8.290 nan 0.000 0.515 38 G N -2.509 106.245 108.800 -0.078 0.000 2.777 38 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 38 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 38 G C 1.032 175.908 174.900 -0.040 0.000 1.177 38 G CA 0.594 45.701 45.100 0.010 0.000 0.775 38 G HN 1.825 nan 8.290 nan 0.000 0.613 39 V N -0.824 119.154 119.914 0.107 0.000 2.828 39 V HA 0.124 4.244 4.120 -0.000 0.000 0.260 39 V C 1.806 177.714 176.094 -0.309 0.000 1.101 39 V CA 2.252 64.561 62.300 0.015 0.000 1.123 39 V CB -0.695 31.090 31.823 -0.063 0.000 0.704 39 V HN 0.806 nan 8.190 nan 0.000 0.493 40 F N -0.065 119.850 119.950 -0.058 0.000 2.698 40 F HA 0.561 5.088 4.527 -0.000 0.000 0.304 40 F C 1.517 177.170 175.800 -0.244 0.000 1.108 40 F CA -0.456 57.459 58.000 -0.143 0.000 1.263 40 F CB 0.179 39.061 39.000 -0.196 0.000 1.013 40 F HN -0.057 nan 8.300 nan 0.000 0.532 41 R N -1.933 118.494 120.500 -0.121 0.000 3.977 41 R HA -0.262 4.078 4.340 -0.000 0.000 0.428 41 R C 1.164 177.375 176.300 -0.149 0.000 1.079 41 R CA 0.982 56.976 56.100 -0.176 0.000 1.269 41 R CB -2.370 27.848 30.300 -0.136 0.000 1.856 41 R HN 0.403 nan 8.270 nan 0.000 0.551 42 C N 0.201 119.422 119.300 -0.132 0.000 2.466 42 C HA -0.028 4.432 4.460 -0.000 0.000 0.283 42 C C 1.928 176.859 174.990 -0.099 0.000 1.472 42 C CA 1.371 60.308 59.018 -0.136 0.000 1.765 42 C CB -0.717 26.936 27.740 -0.144 0.000 1.724 42 C HN 0.670 nan 8.230 nan 0.000 0.560 43 T N -3.479 111.019 114.554 -0.093 0.000 3.288 43 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 43 T C -0.079 174.576 174.700 -0.075 0.000 1.008 43 T CA -0.149 61.909 62.100 -0.071 0.000 0.929 43 T CB -0.164 68.673 68.868 -0.052 0.000 1.152 43 T HN 0.305 nan 8.240 nan 0.000 0.517 44 E N 1.651 121.786 120.200 -0.109 0.000 2.608 44 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 44 E C 1.521 178.073 176.600 -0.081 0.000 0.951 44 E CA 1.569 57.894 56.400 -0.125 0.000 0.945 44 E CB 0.399 30.020 29.700 -0.133 0.000 0.916 44 E HN 0.666 nan 8.360 nan 0.000 0.477 45 G N 3.143 111.887 108.800 -0.093 0.000 2.257 45 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 45 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 45 G C 1.082 175.975 174.900 -0.011 0.000 0.984 45 G CA 0.649 45.708 45.100 -0.067 0.000 0.626 45 G HN 0.516 nan 8.290 nan 0.000 0.540 46 L N -0.097 121.145 121.223 0.031 0.000 2.042 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 46 L C 2.887 179.865 176.870 0.179 0.000 1.076 46 L CA 2.275 57.200 54.840 0.142 0.000 0.749 46 L CB -0.460 41.660 42.059 0.101 0.000 0.893 46 L HN 0.538 nan 8.230 nan 0.000 0.432 47 Q N -0.405 119.456 119.800 0.102 0.000 2.079 47 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 47 Q C 2.074 178.124 176.000 0.083 0.000 0.974 47 Q CA 2.080 57.956 55.803 0.122 0.000 0.840 47 Q CB 0.052 28.864 28.738 0.124 0.000 0.898 47 Q HN 0.415 nan 8.270 nan 0.000 0.430 48 T N 0.968 115.532 114.554 0.017 0.000 2.720 48 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 48 T C 1.655 176.328 174.700 -0.044 0.000 1.037 48 T CA 1.729 63.819 62.100 -0.016 0.000 1.144 48 T CB -0.142 68.690 68.868 -0.059 0.000 0.864 48 T HN 0.284 nan 8.240 nan 0.000 0.444 49 K N -0.377 119.973 120.400 -0.083 0.000 2.031 49 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 49 K C 1.591 177.981 176.600 -0.349 0.000 1.049 49 K CA 1.218 57.343 56.287 -0.270 0.000 0.939 49 K CB -0.042 32.210 32.500 -0.413 0.000 0.717 49 K HN 0.411 nan 8.250 nan 0.000 0.438 50 Y N -0.389 119.921 120.300 0.015 0.000 2.458 50 Y HA 0.272 4.822 4.550 -0.000 0.000 0.254 50 Y C 0.729 176.653 175.900 0.039 0.000 1.120 50 Y CA 0.198 58.313 58.100 0.025 0.000 1.282 50 Y CB 1.307 39.782 38.460 0.025 0.000 1.109 50 Y HN 0.292 nan 8.280 nan 0.000 0.526 51 G N 0.487 109.382 108.800 0.158 0.000 2.699 51 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 51 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 51 G C 0.111 175.104 174.900 0.154 0.000 1.301 51 G CA -0.430 44.745 45.100 0.124 0.000 0.816 51 G HN 0.179 nan 8.290 nan 0.000 0.595 52 K N 0.035 120.510 120.400 0.125 0.000 2.147 52 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 52 K C 2.662 179.350 176.600 0.147 0.000 1.049 52 K CA 1.790 58.163 56.287 0.144 0.000 0.936 52 K CB -0.134 32.410 32.500 0.073 0.000 0.722 52 K HN 0.346 nan 8.250 nan 0.000 0.446 53 S N 0.325 116.074 115.700 0.081 0.000 2.555 53 S HA 0.054 4.524 4.470 -0.000 0.000 0.230 53 S C 1.370 176.073 174.600 0.171 0.000 0.978 53 S CA 0.589 58.814 58.200 0.042 0.000 0.934 53 S CB 0.067 63.265 63.200 -0.003 0.000 0.766 53 S HN 0.210 nan 8.310 nan 0.000 0.533 54 R N 0.015 120.650 120.500 0.226 0.000 2.225 54 R HA 0.298 4.638 4.340 -0.000 0.000 0.194 54 R C -0.238 176.187 176.300 0.208 0.000 0.949 54 R CA 0.494 56.713 56.100 0.198 0.000 1.088 54 R CB 0.425 30.806 30.300 0.134 0.000 1.106 54 R HN 0.174 nan 8.270 nan 0.000 0.566 55 V N 2.869 122.932 119.914 0.248 0.000 2.525 55 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 55 V C -1.022 175.233 176.094 0.268 0.000 1.034 55 V CA -0.847 61.541 62.300 0.147 0.000 0.863 55 V CB 1.584 33.473 31.823 0.110 0.000 0.999 55 V HN 0.206 nan 8.190 nan 0.000 0.423 56 F N 0.921 120.947 119.950 0.126 0.000 2.686 56 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 56 F C -0.657 175.227 175.800 0.140 0.000 1.128 56 F CA -1.176 56.888 58.000 0.107 0.000 0.946 56 F CB 1.154 40.178 39.000 0.039 0.000 1.336 56 F HN 0.337 nan 8.300 nan 0.000 0.457 57 D N 1.622 122.231 120.400 0.348 0.000 2.345 57 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 57 D C -0.380 176.109 176.300 0.315 0.000 1.108 57 D CA 0.333 54.484 54.000 0.252 0.000 0.894 57 D CB 1.875 42.800 40.800 0.207 0.000 1.203 57 D HN 0.879 nan 8.370 nan 0.000 0.430 58 A N 2.649 125.608 122.820 0.232 0.000 2.354 58 A HA 0.679 4.999 4.320 -0.000 0.000 0.321 58 A C -2.480 175.200 177.584 0.161 0.000 1.125 58 A CA -1.324 50.860 52.037 0.245 0.000 0.799 58 A CB 0.987 20.166 19.000 0.298 0.000 1.293 58 A HN 0.284 nan 8.150 nan 0.000 0.452 59 P HA 0.264 nan 4.420 nan 0.000 0.272 59 P C -0.516 176.835 177.300 0.085 0.000 1.230 59 P CA -0.159 62.995 63.100 0.090 0.000 0.788 59 P CB 0.284 32.028 31.700 0.073 0.000 0.949 60 I N 0.836 121.440 120.570 0.057 0.000 2.366 60 I HA 0.081 4.251 4.170 -0.000 0.000 0.302 60 I C 0.532 176.676 176.117 0.045 0.000 1.194 60 I CA 0.718 62.045 61.300 0.046 0.000 1.667 60 I CB -0.833 37.176 38.000 0.015 0.000 1.501 60 I HN 0.167 nan 8.210 nan 0.000 0.776 61 S N 3.258 118.999 115.700 0.069 0.000 2.571 61 S HA 0.278 4.748 4.470 -0.000 0.000 0.238 61 S C 0.622 175.276 174.600 0.089 0.000 1.153 61 S CA -0.643 57.599 58.200 0.069 0.000 1.141 61 S CB 0.774 64.014 63.200 0.067 0.000 1.133 61 S HN 0.479 nan 8.310 nan 0.000 0.464 62 E N 1.874 122.128 120.200 0.090 0.000 2.077 62 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 62 E C 2.185 178.847 176.600 0.104 0.000 0.989 62 E CA 1.936 58.401 56.400 0.107 0.000 0.800 62 E CB -0.104 29.674 29.700 0.131 0.000 0.746 62 E HN 0.785 nan 8.360 nan 0.000 0.452 63 S N -0.288 115.468 115.700 0.093 0.000 2.368 63 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 63 S C 2.291 176.945 174.600 0.089 0.000 1.030 63 S CA 1.115 59.368 58.200 0.088 0.000 0.999 63 S CB -1.024 62.219 63.200 0.073 0.000 0.844 63 S HN 0.317 nan 8.310 nan 0.000 0.459 64 G N 1.804 110.659 108.800 0.091 0.000 2.418 64 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.217 64 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.217 64 G C 1.428 176.418 174.900 0.150 0.000 1.158 64 G CA 0.944 46.107 45.100 0.104 0.000 0.771 64 G HN 0.552 nan 8.290 nan 0.000 0.545 65 I N 0.238 120.905 120.570 0.160 0.000 2.142 65 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 65 I C 2.771 178.966 176.117 0.130 0.000 1.078 65 I CA 0.786 62.203 61.300 0.196 0.000 1.343 65 I CB -0.167 37.894 38.000 0.102 0.000 1.046 65 I HN 0.053 nan 8.210 nan 0.000 0.405 66 V N 0.626 120.591 119.914 0.086 0.000 2.379 66 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 66 V C 2.534 178.679 176.094 0.085 0.000 1.044 66 V CA 1.881 64.220 62.300 0.064 0.000 1.036 66 V CB -1.365 30.500 31.823 0.069 0.000 0.664 66 V HN 0.556 nan 8.190 nan 0.000 0.453 67 G N 1.049 109.905 108.800 0.093 0.000 2.514 67 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 67 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 67 G C 1.818 176.772 174.900 0.090 0.000 1.198 67 G CA 2.094 47.242 45.100 0.080 0.000 0.780 67 G HN 0.556 nan 8.290 nan 0.000 0.565 68 T N -0.024 114.604 114.554 0.124 0.000 2.720 68 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 68 T C 2.576 177.380 174.700 0.174 0.000 1.037 68 T CA 2.023 64.204 62.100 0.136 0.000 1.144 68 T CB -0.546 68.416 68.868 0.157 0.000 0.864 68 T HN 0.442 nan 8.240 nan 0.000 0.444 69 A N 1.256 124.210 122.820 0.223 0.000 1.908 69 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 69 A C 2.679 180.330 177.584 0.112 0.000 1.181 69 A CA 1.733 53.882 52.037 0.187 0.000 0.627 69 A CB -1.246 17.802 19.000 0.081 0.000 0.818 69 A HN 0.415 nan 8.150 nan 0.000 0.445 70 V N -0.096 119.868 119.914 0.083 0.000 2.287 70 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 70 V C 2.808 178.937 176.094 0.058 0.000 1.053 70 V CA 2.130 64.466 62.300 0.060 0.000 1.027 70 V CB -1.419 30.430 31.823 0.044 0.000 0.646 70 V HN 0.635 nan 8.190 nan 0.000 0.447 71 G N -1.049 107.784 108.800 0.056 0.000 2.422 71 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 71 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 71 G C 1.787 176.746 174.900 0.098 0.000 1.146 71 G CA 1.403 46.532 45.100 0.049 0.000 0.769 71 G HN 0.379 nan 8.290 nan 0.000 0.547 72 M N 0.714 120.380 119.600 0.110 0.000 2.117 72 M HA 0.093 4.573 4.480 -0.000 0.000 0.262 72 M C 3.078 179.484 176.300 0.177 0.000 1.065 72 M CA 1.247 56.625 55.300 0.129 0.000 1.114 72 M CB -1.440 31.244 32.600 0.140 0.000 1.361 72 M HN 0.443 nan 8.290 nan 0.000 0.408 73 G N -0.748 108.137 108.800 0.141 0.000 2.408 73 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 73 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 73 G C 1.727 176.727 174.900 0.167 0.000 1.150 73 G CA 0.986 46.167 45.100 0.135 0.000 0.776 73 G HN 0.695 nan 8.290 nan 0.000 0.542 74 A N 0.081 122.999 122.820 0.162 0.000 1.940 74 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 74 A C 2.185 179.934 177.584 0.274 0.000 1.176 74 A CA 1.713 53.875 52.037 0.209 0.000 0.631 74 A CB -0.665 18.346 19.000 0.018 0.000 0.814 74 A HN 0.503 nan 8.150 nan 0.000 0.446 75 Y N -0.427 119.940 120.300 0.111 0.000 2.242 75 Y HA 0.169 4.719 4.550 -0.000 0.000 0.291 75 Y C 1.620 177.571 175.900 0.086 0.000 1.137 75 Y CA 1.837 59.995 58.100 0.098 0.000 1.181 75 Y CB 0.052 38.551 38.460 0.065 0.000 0.989 75 Y HN 0.463 nan 8.280 nan 0.000 0.527 76 G N -0.535 108.416 108.800 0.252 0.000 2.276 76 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.177 76 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.177 76 G C -0.250 174.755 174.900 0.175 0.000 1.017 76 G CA -0.068 45.116 45.100 0.141 0.000 0.750 76 G HN 0.233 nan 8.290 nan 0.000 0.506 77 L N -0.310 121.046 121.223 0.221 0.000 2.479 77 L HA 0.636 4.976 4.340 -0.000 0.000 0.249 77 L C 1.115 178.041 176.870 0.093 0.000 1.178 77 L CA -0.811 54.118 54.840 0.148 0.000 0.811 77 L CB 0.898 43.041 42.059 0.141 0.000 1.187 77 L HN 0.119 nan 8.230 nan 0.000 0.480 78 R N 1.465 121.999 120.500 0.057 0.000 2.477 78 R HA 0.320 4.660 4.340 -0.000 0.000 0.285 78 R C -2.579 173.721 176.300 0.000 0.000 1.415 78 R CA -1.571 54.539 56.100 0.018 0.000 1.446 78 R CB 0.767 31.062 30.300 -0.008 0.000 1.110 78 R HN 0.232 nan 8.270 nan 0.000 0.590 79 P HA 0.070 nan 4.420 nan 0.000 0.282 79 P C -0.837 176.400 177.300 -0.106 0.000 1.274 79 P CA -0.265 62.831 63.100 -0.007 0.000 0.770 79 P CB 1.442 33.168 31.700 0.045 0.000 0.867 80 V N 5.488 125.309 119.914 -0.154 0.000 2.318 80 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 80 V C 0.399 176.315 176.094 -0.297 0.000 1.030 80 V CA -0.483 61.694 62.300 -0.204 0.000 0.844 80 V CB 1.503 33.209 31.823 -0.194 0.000 1.015 80 V HN 0.295 nan 8.190 nan 0.000 0.460 81 V N 4.424 124.146 119.914 -0.320 0.000 2.815 81 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 81 V C -0.281 175.655 176.094 -0.264 0.000 1.064 81 V CA -0.439 61.597 62.300 -0.440 0.000 0.952 81 V CB 2.285 33.790 31.823 -0.530 0.000 1.020 81 V HN 0.967 nan 8.190 nan 0.000 0.439 82 E N 3.614 123.676 120.200 -0.229 0.000 2.238 82 E HA 0.575 4.925 4.350 -0.000 0.000 0.267 82 E C -1.643 174.936 176.600 -0.035 0.000 0.887 82 E CA -0.667 55.671 56.400 -0.104 0.000 0.769 82 E CB 1.975 31.634 29.700 -0.069 0.000 1.187 82 E HN 0.601 nan 8.360 nan 0.000 0.416 83 I N 4.200 124.779 120.570 0.015 0.000 2.389 83 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 83 I C 1.353 177.547 176.117 0.128 0.000 0.999 83 I CA -0.453 60.905 61.300 0.097 0.000 1.129 83 I CB 1.818 39.898 38.000 0.133 0.000 1.288 83 I HN 0.671 nan 8.210 nan 0.000 0.444 84 Q N 3.815 123.734 119.800 0.200 0.000 2.062 84 Q HA -0.138 4.202 4.340 -0.000 0.000 0.209 84 Q C -0.502 175.521 176.000 0.038 0.000 0.996 84 Q CA 1.966 57.891 55.803 0.202 0.000 0.859 84 Q CB 0.145 29.105 28.738 0.370 0.000 0.920 84 Q HN 0.457 nan 8.270 nan 0.000 0.415 85 F N -2.733 117.338 119.950 0.202 0.000 2.556 85 F HA 0.372 4.899 4.527 -0.000 0.000 0.314 85 F C 0.532 176.315 175.800 -0.029 0.000 1.106 85 F CA -0.394 57.605 58.000 -0.001 0.000 0.911 85 F CB 1.324 40.153 39.000 -0.286 0.000 1.190 85 F HN -0.130 nan 8.300 nan 0.000 0.448 86 A N 1.384 124.270 122.820 0.109 0.000 2.032 86 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 86 A C 1.565 179.264 177.584 0.191 0.000 1.165 86 A CA 2.303 54.416 52.037 0.127 0.000 0.645 86 A CB -0.798 18.232 19.000 0.050 0.000 0.807 86 A HN 0.875 nan 8.150 nan 0.000 0.453 87 D N -1.708 118.706 120.400 0.024 0.000 2.311 87 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 87 D C 0.619 176.905 176.300 -0.025 0.000 0.972 87 D CA 1.201 55.154 54.000 -0.079 0.000 0.887 87 D CB -0.317 40.211 40.800 -0.454 0.000 0.915 87 D HN 0.788 nan 8.370 nan 0.000 0.497 88 Y N -0.617 119.836 120.300 0.255 0.000 2.636 88 Y HA 0.172 4.722 4.550 -0.000 0.000 0.260 88 Y C 1.067 177.044 175.900 0.128 0.000 1.177 88 Y CA -0.955 57.258 58.100 0.188 0.000 1.209 88 Y CB -0.197 38.364 38.460 0.169 0.000 1.166 88 Y HN -0.012 nan 8.280 nan 0.000 0.531 89 F N -2.052 117.952 119.950 0.089 0.000 2.407 89 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 89 F C 1.234 177.048 175.800 0.023 0.000 1.097 89 F CA 0.565 58.581 58.000 0.027 0.000 1.422 89 F CB -1.012 37.993 39.000 0.007 0.000 1.067 89 F HN -0.001 nan 8.300 nan 0.000 0.539 90 Y N 1.579 121.344 120.300 -0.892 0.000 2.102 90 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 90 Y C -0.349 175.381 175.900 -0.284 0.000 1.178 90 Y CA 1.868 59.461 58.100 -0.845 0.000 1.146 90 Y CB -2.477 35.641 38.460 -0.569 0.000 0.968 90 Y HN 0.145 nan 8.280 nan 0.000 0.504 91 P HA -0.109 nan 4.420 nan 0.000 0.228 91 P C 0.614 177.958 177.300 0.072 0.000 1.151 91 P CA 1.766 64.899 63.100 0.055 0.000 0.770 91 P CB -0.021 31.718 31.700 0.065 0.000 0.786 92 A N -1.608 121.272 122.820 0.099 0.000 2.348 92 A HA 0.160 4.480 4.320 -0.000 0.000 0.224 92 A C 2.193 179.889 177.584 0.187 0.000 1.227 92 A CA 0.249 52.374 52.037 0.146 0.000 0.885 92 A CB -0.857 18.251 19.000 0.179 0.000 0.933 92 A HN 0.037 nan 8.150 nan 0.000 0.506 93 S N 0.472 116.277 115.700 0.174 0.000 2.372 93 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 93 S C 1.869 176.563 174.600 0.157 0.000 1.044 93 S CA 2.209 60.538 58.200 0.216 0.000 1.050 93 S CB -0.309 62.977 63.200 0.142 0.000 0.901 93 S HN 0.692 nan 8.310 nan 0.000 0.447 94 D N 0.278 120.743 120.400 0.109 0.000 2.092 94 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 94 D C 2.273 178.625 176.300 0.088 0.000 0.994 94 D CA 1.287 55.338 54.000 0.085 0.000 0.828 94 D CB -0.247 40.591 40.800 0.064 0.000 0.963 94 D HN 0.326 nan 8.370 nan 0.000 0.450 95 Q N -0.271 119.584 119.800 0.093 0.000 2.170 95 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 95 Q C 2.573 178.631 176.000 0.098 0.000 0.976 95 Q CA 0.614 56.469 55.803 0.086 0.000 0.858 95 Q CB -0.024 28.764 28.738 0.083 0.000 0.907 95 Q HN 0.493 nan 8.270 nan 0.000 0.433 96 I N -0.447 120.204 120.570 0.135 0.000 2.162 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 96 I C 2.280 178.475 176.117 0.131 0.000 1.076 96 I CA 0.877 62.267 61.300 0.151 0.000 1.353 96 I CB -0.245 37.909 38.000 0.256 0.000 1.063 96 I HN -0.049 nan 8.210 nan 0.000 0.408 97 V N -0.217 119.776 119.914 0.131 0.000 2.302 97 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 97 V C 2.375 178.514 176.094 0.074 0.000 1.036 97 V CA 1.946 64.304 62.300 0.097 0.000 1.020 97 V CB -0.432 31.440 31.823 0.082 0.000 0.657 97 V HN 0.328 nan 8.190 nan 0.000 0.453 98 S N -0.729 115.014 115.700 0.072 0.000 2.428 98 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 98 S C 1.671 176.308 174.600 0.062 0.000 1.014 98 S CA 0.945 59.181 58.200 0.061 0.000 0.957 98 S CB -0.031 63.202 63.200 0.055 0.000 0.784 98 S HN 0.618 nan 8.310 nan 0.000 0.499 99 E N 0.106 120.344 120.200 0.064 0.000 2.538 99 E HA 0.155 4.505 4.350 -0.000 0.000 0.188 99 E C 2.154 178.792 176.600 0.062 0.000 1.014 99 E CA 0.292 56.727 56.400 0.057 0.000 1.140 99 E CB -1.069 28.659 29.700 0.046 0.000 1.262 99 E HN 0.318 nan 8.360 nan 0.000 0.488 100 M N 1.438 121.076 119.600 0.063 0.000 2.082 100 M HA -0.096 4.384 4.480 -0.000 0.000 0.258 100 M C 2.359 178.697 176.300 0.063 0.000 1.069 100 M CA 2.103 57.438 55.300 0.058 0.000 1.102 100 M CB -1.206 31.425 32.600 0.051 0.000 1.336 100 M HN 0.364 nan 8.290 nan 0.000 0.404 101 A N -1.157 121.703 122.820 0.067 0.000 2.067 101 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 101 A C 2.085 179.710 177.584 0.069 0.000 1.158 101 A CA 1.681 53.756 52.037 0.064 0.000 0.661 101 A CB -0.437 18.602 19.000 0.064 0.000 0.801 101 A HN 0.767 nan 8.150 nan 0.000 0.452 102 R N -1.222 119.329 120.500 0.084 0.000 2.446 102 R HA 0.374 4.714 4.340 -0.000 0.000 0.254 102 R C 1.490 177.884 176.300 0.157 0.000 0.918 102 R CA -0.282 55.890 56.100 0.120 0.000 1.069 102 R CB -0.030 30.336 30.300 0.111 0.000 1.194 102 R HN 0.354 nan 8.270 nan 0.000 0.534 103 L N 1.207 122.504 121.223 0.123 0.000 1.978 103 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 103 L C 2.641 179.610 176.870 0.165 0.000 1.075 103 L CA 1.963 56.881 54.840 0.130 0.000 0.767 103 L CB -0.378 41.748 42.059 0.112 0.000 0.890 103 L HN 0.256 nan 8.230 nan 0.000 0.434 104 R N -1.257 119.337 120.500 0.157 0.000 2.083 104 R HA -0.264 4.076 4.340 -0.000 0.000 0.237 104 R C 2.414 178.808 176.300 0.156 0.000 1.137 104 R CA 2.073 58.260 56.100 0.145 0.000 0.951 104 R CB -0.603 29.771 30.300 0.123 0.000 0.851 104 R HN 0.285 nan 8.270 nan 0.000 0.434 105 Y N 1.904 122.238 120.300 0.058 0.000 2.070 105 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 105 Y C 2.544 178.476 175.900 0.054 0.000 1.148 105 Y CA 2.475 60.605 58.100 0.050 0.000 1.125 105 Y CB -0.266 38.223 38.460 0.048 0.000 0.975 105 Y HN 0.120 nan 8.280 nan 0.000 0.492 106 R N -0.202 120.387 120.500 0.149 0.000 2.189 106 R HA -0.060 4.280 4.340 -0.000 0.000 0.218 106 R C 1.804 178.120 176.300 0.026 0.000 1.074 106 R CA 1.538 57.675 56.100 0.061 0.000 0.991 106 R CB -0.866 29.515 30.300 0.137 0.000 0.883 106 R HN 0.426 nan 8.270 nan 0.000 0.457 107 S N -0.318 115.426 115.700 0.072 0.000 2.556 107 S HA 0.341 4.811 4.470 -0.000 0.000 0.216 107 S C 1.106 175.710 174.600 0.007 0.000 0.970 107 S CA 0.049 58.307 58.200 0.096 0.000 0.912 107 S CB 0.658 64.009 63.200 0.251 0.000 0.790 107 S HN 0.563 nan 8.310 nan 0.000 0.504 108 A N 0.264 123.056 122.820 -0.048 0.000 2.832 108 A HA 0.107 4.427 4.320 -0.000 0.000 0.280 108 A C 1.622 179.177 177.584 -0.048 0.000 1.464 108 A CA 0.940 52.927 52.037 -0.084 0.000 0.804 108 A CB -2.206 16.737 19.000 -0.096 0.000 1.020 108 A HN 2.205 nan 8.150 nan 0.000 0.563 109 G N -2.369 106.421 108.800 -0.015 0.000 2.195 109 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.224 109 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.224 109 G C 0.599 175.455 174.900 -0.073 0.000 0.990 109 G CA 1.117 46.204 45.100 -0.021 0.000 0.639 109 G HN 0.834 nan 8.290 nan 0.000 0.514 110 E N -0.811 119.312 120.200 -0.128 0.000 2.051 110 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 110 E C 0.286 176.601 176.600 -0.475 0.000 0.991 110 E CA 0.881 57.069 56.400 -0.353 0.000 0.799 110 E CB 0.034 29.441 29.700 -0.489 0.000 0.748 110 E HN 0.556 nan 8.360 nan 0.000 0.449 111 F N 0.129 120.083 119.950 0.007 0.000 2.495 111 F HA 0.424 4.951 4.527 -0.000 0.000 0.327 111 F C 0.239 176.054 175.800 0.025 0.000 1.103 111 F CA -1.222 56.788 58.000 0.016 0.000 0.949 111 F CB 1.426 40.441 39.000 0.025 0.000 1.142 111 F HN -0.147 nan 8.300 nan 0.000 0.457 112 I N 0.108 120.811 120.570 0.222 0.000 3.002 112 I HA 0.951 5.121 4.170 -0.000 0.000 0.310 112 I C -0.949 175.241 176.117 0.122 0.000 1.087 112 I CA -1.206 60.176 61.300 0.137 0.000 1.017 112 I CB 2.349 40.398 38.000 0.081 0.000 1.226 112 I HN 0.562 nan 8.210 nan 0.000 0.443 113 A N 3.577 126.449 122.820 0.087 0.000 2.802 113 A HA 0.609 4.929 4.320 -0.000 0.000 0.344 113 A C -2.448 175.160 177.584 0.040 0.000 1.215 113 A CA -1.305 50.772 52.037 0.066 0.000 0.821 113 A CB -0.189 18.846 19.000 0.060 0.000 1.099 113 A HN 0.590 nan 8.150 nan 0.000 0.479 114 P HA 0.202 nan 4.420 nan 0.000 0.220 114 P C -0.340 176.956 177.300 -0.008 0.000 1.778 114 P CA 0.177 63.284 63.100 0.011 0.000 0.912 114 P CB -0.392 31.317 31.700 0.015 0.000 1.861 115 L N -0.461 120.754 121.223 -0.013 0.000 2.399 115 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 115 L C 0.460 177.288 176.870 -0.070 0.000 1.089 115 L CA -0.444 54.372 54.840 -0.039 0.000 0.802 115 L CB 0.823 42.863 42.059 -0.031 0.000 1.180 115 L HN -0.139 nan 8.230 nan 0.000 0.454 116 T N 2.559 117.051 114.554 -0.103 0.000 2.879 116 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 116 T C -0.444 174.172 174.700 -0.139 0.000 0.993 116 T CA -0.479 61.547 62.100 -0.123 0.000 0.975 116 T CB 1.453 70.224 68.868 -0.161 0.000 0.981 116 T HN 0.314 nan 8.240 nan 0.000 0.439 117 L N 3.559 124.704 121.223 -0.130 0.000 2.280 117 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 117 L C 0.377 177.191 176.870 -0.094 0.000 1.023 117 L CA -0.943 53.815 54.840 -0.137 0.000 0.819 117 L CB 1.169 43.134 42.059 -0.157 0.000 1.212 117 L HN 0.375 nan 8.230 nan 0.000 0.420 118 R N 3.256 123.715 120.500 -0.069 0.000 2.297 118 R HA 0.659 4.999 4.340 -0.000 0.000 0.308 118 R C -0.780 175.504 176.300 -0.028 0.000 1.029 118 R CA -0.430 55.679 56.100 0.015 0.000 0.929 118 R CB 1.728 32.042 30.300 0.023 0.000 1.046 118 R HN 0.384 nan 8.270 nan 0.000 0.461 119 M N 3.605 123.176 119.600 -0.050 0.000 2.124 119 M HA 0.297 4.777 4.480 -0.000 0.000 0.280 119 M C -2.524 173.704 176.300 -0.120 0.000 0.954 119 M CA -2.552 52.704 55.300 -0.074 0.000 0.958 119 M CB 1.685 34.228 32.600 -0.096 0.000 1.611 119 M HN 0.434 nan 8.290 nan 0.000 0.449 120 P HA 0.261 nan 4.420 nan 0.000 0.267 120 P C -0.427 176.722 177.300 -0.252 0.000 1.209 120 P CA -0.142 62.771 63.100 -0.312 0.000 0.763 120 P CB 0.190 31.584 31.700 -0.510 0.000 0.816 121 C N 1.605 120.756 119.300 -0.248 0.000 2.973 121 C HA 0.999 5.459 4.460 -0.000 0.000 0.329 121 C C 0.522 175.435 174.990 -0.128 0.000 1.327 121 C CA 0.103 59.043 59.018 -0.131 0.000 1.632 121 C CB 0.855 28.538 27.740 -0.096 0.000 2.098 121 C HN 0.929 nan 8.230 nan 0.000 0.469 122 G N -0.355 108.413 108.800 -0.054 0.000 2.746 122 G HA2 0.472 4.432 3.960 -0.000 0.000 0.685 122 G HA3 0.472 4.432 3.960 -0.000 0.000 0.685 122 G C -0.209 174.631 174.900 -0.100 0.000 1.350 122 G CA -0.066 45.021 45.100 -0.022 0.000 0.837 122 G HN 2.285 nan 8.290 nan 0.000 0.564 123 G N -2.009 106.755 108.800 -0.060 0.000 3.122 123 G HA2 0.856 4.816 3.960 -0.000 0.000 0.180 123 G HA3 0.856 4.816 3.960 -0.000 0.000 0.180 123 G C 1.274 176.067 174.900 -0.179 0.000 1.279 123 G CA 0.905 45.844 45.100 -0.268 0.000 0.987 123 G HN 2.645 nan 8.290 nan 0.000 0.589 124 G N -1.175 107.446 108.800 -0.299 0.000 2.132 124 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 124 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 124 G C 0.545 175.106 174.900 -0.564 0.000 1.000 124 G CA 0.907 45.636 45.100 -0.619 0.000 0.693 124 G HN 1.715 nan 8.290 nan 0.000 0.515 125 I N -5.455 114.849 120.570 -0.443 0.000 4.026 125 I HA 0.492 4.662 4.170 -0.000 0.000 0.324 125 I C 0.850 176.930 176.117 -0.061 0.000 1.474 125 I CA -0.941 60.235 61.300 -0.207 0.000 1.107 125 I CB 0.018 37.976 38.000 -0.069 0.000 1.345 125 I HN 0.148 nan 8.210 nan 0.000 0.531 126 Y N 1.457 121.620 120.300 -0.228 0.000 3.305 126 Y HA -0.256 4.294 4.550 -0.000 0.000 0.212 126 Y C 1.866 177.764 175.900 -0.004 0.000 1.248 126 Y CA 0.443 58.427 58.100 -0.193 0.000 1.359 126 Y CB -1.733 36.625 38.460 -0.170 0.000 1.407 126 Y HN 0.526 nan 8.280 nan 0.000 0.572 127 G N -0.314 108.485 108.800 -0.001 0.000 2.394 127 G HA2 0.321 4.281 3.960 -0.000 0.000 0.215 127 G HA3 0.321 4.281 3.960 -0.000 0.000 0.215 127 G C 1.197 176.092 174.900 -0.009 0.000 1.165 127 G CA 0.701 45.803 45.100 0.003 0.000 0.784 127 G HN 1.375 nan 8.290 nan 0.000 0.535 128 G N -0.631 108.187 108.800 0.030 0.000 2.545 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 128 G C 0.618 175.547 174.900 0.048 0.000 1.314 128 G CA 0.394 45.552 45.100 0.096 0.000 0.906 128 G HN 0.328 nan 8.290 nan 0.000 0.563 129 Q N -0.547 119.286 119.800 0.055 0.000 2.172 129 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 129 Q C 2.404 178.422 176.000 0.029 0.000 0.964 129 Q CA 1.981 57.819 55.803 0.057 0.000 0.855 129 Q CB -0.027 28.739 28.738 0.046 0.000 0.918 129 Q HN 0.948 nan 8.270 nan 0.000 0.444 130 T N -4.148 110.424 114.554 0.030 0.000 3.228 130 T HA 0.157 4.507 4.350 -0.000 0.000 0.278 130 T C 0.429 175.030 174.700 -0.165 0.000 1.014 130 T CA -0.414 61.668 62.100 -0.031 0.000 0.904 130 T CB 0.103 69.046 68.868 0.125 0.000 1.110 130 T HN 0.251 nan 8.240 nan 0.000 0.541 131 H N 0.155 119.040 119.070 -0.308 0.000 2.916 131 H HA 0.333 4.889 4.556 -0.000 0.000 0.262 131 H C 0.351 175.618 175.328 -0.101 0.000 1.178 131 H CA -0.161 55.667 56.048 -0.367 0.000 1.090 131 H CB 1.068 30.615 29.762 -0.357 0.000 1.657 131 H HN 0.424 nan 8.280 nan 0.000 0.601 132 S N 0.051 115.685 115.700 -0.109 0.000 2.904 132 S HA 0.006 4.476 4.470 -0.000 0.000 0.260 132 S C 0.393 174.848 174.600 -0.242 0.000 1.000 132 S CA -0.516 57.505 58.200 -0.299 0.000 1.274 132 S CB 0.682 63.375 63.200 -0.845 0.000 1.196 132 S HN 0.336 nan 8.310 nan 0.000 0.678 133 Q N 1.193 120.958 119.800 -0.058 0.000 2.368 133 Q HA 0.625 4.965 4.340 -0.000 0.000 0.237 133 Q C -0.874 175.180 176.000 0.090 0.000 0.987 133 Q CA -0.297 55.548 55.803 0.069 0.000 0.896 133 Q CB 0.401 29.228 28.738 0.149 0.000 1.241 133 Q HN 0.042 nan 8.270 nan 0.000 0.485 134 S N 2.374 118.156 115.700 0.137 0.000 2.516 134 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 134 S C -2.140 172.526 174.600 0.109 0.000 1.251 134 S CA -1.026 57.242 58.200 0.113 0.000 1.153 134 S CB 0.995 64.278 63.200 0.138 0.000 1.009 134 S HN 0.534 nan 8.310 nan 0.000 0.479 135 P HA 0.089 nan 4.420 nan 0.000 0.249 135 P C 1.142 178.435 177.300 -0.011 0.000 1.544 135 P CA -0.107 63.028 63.100 0.058 0.000 0.932 135 P CB 0.214 31.954 31.700 0.065 0.000 1.524 136 E N 0.884 121.093 120.200 0.015 0.000 2.160 136 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 136 E C 1.451 178.007 176.600 -0.073 0.000 0.991 136 E CA 1.623 58.008 56.400 -0.026 0.000 0.810 136 E CB -0.977 28.618 29.700 -0.175 0.000 0.742 136 E HN 0.224 nan 8.360 nan 0.000 0.466 137 A N 0.802 123.582 122.820 -0.066 0.000 2.066 137 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 137 A C 2.367 179.871 177.584 -0.134 0.000 1.157 137 A CA 1.251 53.260 52.037 -0.048 0.000 0.670 137 A CB -0.462 18.543 19.000 0.009 0.000 0.804 137 A HN 0.248 nan 8.150 nan 0.000 0.453 138 M N -1.320 118.112 119.600 -0.280 0.000 2.686 138 M HA 0.167 4.647 4.480 -0.000 0.000 0.246 138 M C 1.234 177.048 176.300 -0.811 0.000 1.096 138 M CA 0.781 55.786 55.300 -0.492 0.000 1.076 138 M CB -1.574 30.720 32.600 -0.510 0.000 1.504 138 M HN 0.692 nan 8.290 nan 0.000 0.524 139 F N -1.464 118.376 119.950 -0.182 0.000 2.581 139 F HA 0.064 4.591 4.527 -0.000 0.000 0.278 139 F C 2.532 178.250 175.800 -0.136 0.000 1.000 139 F CA 0.770 58.659 58.000 -0.184 0.000 1.230 139 F CB -0.770 38.073 39.000 -0.261 0.000 1.008 139 F HN 0.255 nan 8.300 nan 0.000 0.695 140 T N -0.828 113.728 114.554 0.003 0.000 2.977 140 T HA -0.250 4.100 4.350 -0.000 0.000 0.271 140 T C 1.534 176.140 174.700 -0.156 0.000 1.105 140 T CA 1.487 63.550 62.100 -0.063 0.000 1.116 140 T CB -0.632 68.155 68.868 -0.136 0.000 0.878 140 T HN 0.545 nan 8.240 nan 0.000 0.509 141 Q N 0.887 120.619 119.800 -0.113 0.000 2.425 141 Q HA 0.210 4.550 4.340 -0.000 0.000 0.204 141 Q C 0.052 176.009 176.000 -0.072 0.000 0.933 141 Q CA -0.014 55.712 55.803 -0.128 0.000 0.939 141 Q CB -0.015 28.662 28.738 -0.102 0.000 1.044 141 Q HN 0.399 nan 8.270 nan 0.000 0.513 142 V N 2.259 122.161 119.914 -0.020 0.000 2.368 142 V HA 0.111 4.231 4.120 -0.000 0.000 0.266 142 V C 0.056 176.175 176.094 0.041 0.000 1.045 142 V CA -1.021 61.290 62.300 0.018 0.000 0.899 142 V CB 0.618 32.478 31.823 0.061 0.000 1.006 142 V HN 0.354 nan 8.190 nan 0.000 0.470 143 C N 5.098 124.407 119.300 0.014 0.000 2.651 143 C HA 0.524 4.984 4.460 -0.000 0.000 0.410 143 C C 1.572 176.571 174.990 0.015 0.000 1.372 143 C CA 0.862 59.892 59.018 0.019 0.000 1.707 143 C CB -0.966 26.749 27.740 -0.042 0.000 2.501 143 C HN 1.293 nan 8.230 nan 0.000 0.598 144 G N 2.988 111.819 108.800 0.051 0.000 2.231 144 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 144 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 144 G C -0.125 174.809 174.900 0.056 0.000 0.996 144 G CA -0.455 44.672 45.100 0.044 0.000 0.645 144 G HN 0.593 nan 8.290 nan 0.000 0.498 145 L N 0.242 121.512 121.223 0.077 0.000 2.352 145 L HA 0.775 5.115 4.340 -0.000 0.000 0.269 145 L C 0.676 177.582 176.870 0.060 0.000 1.034 145 L CA -1.036 53.839 54.840 0.059 0.000 0.806 145 L CB 1.697 43.801 42.059 0.075 0.000 1.244 145 L HN 0.146 nan 8.230 nan 0.000 0.447 146 R N 0.177 120.676 120.500 -0.002 0.000 2.513 146 R HA 0.488 4.828 4.340 -0.000 0.000 0.301 146 R C -1.443 174.808 176.300 -0.083 0.000 0.968 146 R CA -0.389 55.691 56.100 -0.033 0.000 0.872 146 R CB 1.883 32.151 30.300 -0.053 0.000 1.177 146 R HN 0.594 nan 8.270 nan 0.000 0.444 147 T N 3.045 117.538 114.554 -0.103 0.000 2.807 147 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 147 T C -0.898 173.662 174.700 -0.233 0.000 0.993 147 T CA -0.567 61.413 62.100 -0.200 0.000 0.970 147 T CB 1.707 70.434 68.868 -0.235 0.000 0.950 147 T HN 0.207 nan 8.240 nan 0.000 0.441 148 V N 2.730 122.481 119.914 -0.271 0.000 2.760 148 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 148 V C -0.578 175.221 176.094 -0.493 0.000 1.077 148 V CA -0.872 61.252 62.300 -0.294 0.000 0.910 148 V CB 2.123 33.868 31.823 -0.130 0.000 1.008 148 V HN 0.829 nan 8.190 nan 0.000 0.424 149 M N 6.824 126.172 119.600 -0.420 0.000 2.183 149 M HA 0.650 5.130 4.480 -0.000 0.000 0.277 149 M C -3.032 173.116 176.300 -0.253 0.000 0.995 149 M CA -1.473 53.577 55.300 -0.416 0.000 0.969 149 M CB 2.007 34.457 32.600 -0.251 0.000 1.659 149 M HN 0.717 nan 8.290 nan 0.000 0.462 150 P HA 0.553 nan 4.420 nan 0.000 0.279 150 P C -0.049 177.260 177.300 0.014 0.000 1.276 150 P CA -0.079 62.971 63.100 -0.084 0.000 0.801 150 P CB 1.331 33.008 31.700 -0.038 0.000 1.127 151 S N -2.050 113.706 115.700 0.092 0.000 2.817 151 S HA 0.184 4.654 4.470 -0.000 0.000 0.262 151 S C 0.072 174.900 174.600 0.380 0.000 1.051 151 S CA -0.325 58.025 58.200 0.250 0.000 1.185 151 S CB -0.798 62.542 63.200 0.233 0.000 1.152 151 S HN 0.679 nan 8.310 nan 0.000 0.653 152 N N -0.334 118.446 118.700 0.132 0.000 2.591 152 N HA 0.568 5.308 4.740 -0.000 0.000 0.263 152 N C -3.078 172.263 175.510 -0.282 0.000 1.308 152 N CA -1.672 51.289 53.050 -0.148 0.000 0.837 152 N CB 0.781 39.264 38.487 -0.006 0.000 1.548 152 N HN -0.281 nan 8.380 nan 0.000 0.493 153 P HA -0.138 nan 4.420 nan 0.000 0.216 153 P C 0.750 178.003 177.300 -0.079 0.000 1.150 153 P CA 1.103 63.989 63.100 -0.358 0.000 0.837 153 P CB -0.065 31.336 31.700 -0.499 0.000 0.786 154 Y N 1.294 121.538 120.300 -0.094 0.000 2.049 154 Y HA -0.247 4.303 4.550 -0.000 0.000 0.277 154 Y C 1.920 177.873 175.900 0.089 0.000 1.143 154 Y CA 2.000 60.131 58.100 0.052 0.000 1.115 154 Y CB -0.984 37.510 38.460 0.057 0.000 0.975 154 Y HN -0.136 nan 8.280 nan 0.000 0.487 155 D N 0.124 120.637 120.400 0.188 0.000 2.149 155 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 155 D C 2.250 178.557 176.300 0.012 0.000 0.990 155 D CA 1.444 55.496 54.000 0.087 0.000 0.839 155 D CB -0.757 40.090 40.800 0.080 0.000 0.948 155 D HN 0.501 nan 8.370 nan 0.000 0.460 156 A N 0.874 123.705 122.820 0.018 0.000 1.873 156 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 156 A C 2.098 179.685 177.584 0.007 0.000 1.193 156 A CA 2.276 54.359 52.037 0.076 0.000 0.629 156 A CB -0.588 18.438 19.000 0.044 0.000 0.826 156 A HN 0.251 nan 8.150 nan 0.000 0.447 157 K N -0.993 119.333 120.400 -0.123 0.000 2.001 157 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 157 K C 2.110 178.419 176.600 -0.485 0.000 1.048 157 K CA 1.377 57.503 56.287 -0.267 0.000 0.932 157 K CB -0.644 31.719 32.500 -0.229 0.000 0.715 157 K HN 0.340 nan 8.250 nan 0.000 0.437 158 G N 1.518 109.943 108.800 -0.625 0.000 2.446 158 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 158 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 158 G C 1.513 176.189 174.900 -0.373 0.000 1.168 158 G CA 1.013 45.666 45.100 -0.745 0.000 0.771 158 G HN 0.241 nan 8.290 nan 0.000 0.551 159 L N -0.477 120.648 121.223 -0.164 0.000 2.093 159 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 159 L C 2.688 179.515 176.870 -0.071 0.000 1.085 159 L CA 0.377 55.207 54.840 -0.017 0.000 0.755 159 L CB -0.370 41.780 42.059 0.150 0.000 0.904 159 L HN 0.213 nan 8.230 nan 0.000 0.435 160 L N 0.061 121.133 121.223 -0.252 0.000 2.056 160 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 160 L C 2.298 178.904 176.870 -0.440 0.000 1.078 160 L CA 1.678 56.108 54.840 -0.683 0.000 0.749 160 L CB -0.318 41.230 42.059 -0.850 0.000 0.901 160 L HN 0.090 nan 8.230 nan 0.000 0.433 161 I N -0.544 119.812 120.570 -0.357 0.000 2.179 161 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 161 I C 2.559 178.565 176.117 -0.185 0.000 1.088 161 I CA 1.221 62.363 61.300 -0.264 0.000 1.357 161 I CB -0.679 37.122 38.000 -0.332 0.000 1.051 161 I HN 0.341 nan 8.210 nan 0.000 0.409 162 A N 0.039 122.741 122.820 -0.197 0.000 1.933 162 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 162 A C 2.475 180.001 177.584 -0.097 0.000 1.175 162 A CA 2.162 54.127 52.037 -0.119 0.000 0.628 162 A CB -0.624 18.311 19.000 -0.108 0.000 0.814 162 A HN 0.395 nan 8.150 nan 0.000 0.444 163 S N -0.351 115.274 115.700 -0.125 0.000 2.387 163 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 163 S C 1.768 176.290 174.600 -0.129 0.000 1.026 163 S CA 1.209 59.347 58.200 -0.104 0.000 0.972 163 S CB -0.402 62.750 63.200 -0.080 0.000 0.814 163 S HN 0.548 nan 8.310 nan 0.000 0.477 164 I N 1.571 122.036 120.570 -0.176 0.000 2.252 164 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 164 I C 2.460 178.522 176.117 -0.091 0.000 1.102 164 I CA 1.209 62.420 61.300 -0.148 0.000 1.385 164 I CB -0.302 37.593 38.000 -0.175 0.000 1.064 164 I HN 0.299 nan 8.210 nan 0.000 0.414 165 E N -0.090 120.067 120.200 -0.072 0.000 2.150 165 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 165 E C 1.119 177.699 176.600 -0.033 0.000 0.985 165 E CA 0.302 56.679 56.400 -0.038 0.000 0.814 165 E CB -0.061 29.636 29.700 -0.005 0.000 0.752 165 E HN 0.451 nan 8.360 nan 0.000 0.466 166 C N 2.503 121.779 119.300 -0.040 0.000 2.538 166 C HA -0.066 4.394 4.460 -0.000 0.000 0.408 166 C C 1.265 176.240 174.990 -0.026 0.000 1.421 166 C CA -0.356 58.643 59.018 -0.033 0.000 1.642 166 C CB -0.190 27.526 27.740 -0.039 0.000 2.553 166 C HN 0.327 nan 8.230 nan 0.000 0.604 167 D N 2.107 122.497 120.400 -0.015 0.000 2.355 167 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 167 D C 0.332 176.633 176.300 0.002 0.000 1.004 167 D CA 0.918 54.915 54.000 -0.005 0.000 0.880 167 D CB 0.033 40.834 40.800 0.001 0.000 0.911 167 D HN 0.688 nan 8.370 nan 0.000 0.528 168 D N 0.816 121.212 120.400 -0.006 0.000 2.225 168 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 168 D C -2.362 173.932 176.300 -0.010 0.000 1.052 168 D CA -1.746 52.254 54.000 -0.001 0.000 0.909 168 D CB 1.135 41.931 40.800 -0.007 0.000 1.186 168 D HN -0.104 nan 8.370 nan 0.000 0.431 169 P HA 0.048 nan 4.420 nan 0.000 0.267 169 P C -0.650 176.625 177.300 -0.042 0.000 1.209 169 P CA -0.054 63.035 63.100 -0.019 0.000 0.763 169 P CB 0.602 32.301 31.700 -0.001 0.000 0.816 170 V N 5.697 125.573 119.914 -0.064 0.000 2.444 170 V HA 0.275 4.395 4.120 -0.000 0.000 0.294 170 V C 0.180 176.202 176.094 -0.121 0.000 1.022 170 V CA -0.673 61.582 62.300 -0.076 0.000 0.850 170 V CB 1.711 33.509 31.823 -0.041 0.000 0.992 170 V HN 0.382 nan 8.190 nan 0.000 0.426 171 I N 5.073 125.516 120.570 -0.211 0.000 2.322 171 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 171 I C -0.348 175.630 176.117 -0.233 0.000 1.060 171 I CA 0.121 61.205 61.300 -0.360 0.000 1.309 171 I CB 0.339 37.885 38.000 -0.757 0.000 1.415 171 I HN 0.519 nan 8.210 nan 0.000 0.492 172 F N 7.944 127.716 119.950 -0.298 0.000 2.313 172 F HA 0.430 4.957 4.527 -0.000 0.000 0.369 172 F C -0.251 175.414 175.800 -0.224 0.000 1.109 172 F CA -0.565 57.297 58.000 -0.230 0.000 1.132 172 F CB 0.625 39.515 39.000 -0.182 0.000 1.291 172 F HN 0.241 nan 8.300 nan 0.000 0.496 173 L N 5.931 126.840 121.223 -0.524 0.000 2.265 173 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 173 L C -0.430 176.176 176.870 -0.440 0.000 1.058 173 L CA -0.338 54.267 54.840 -0.391 0.000 0.809 173 L CB 1.058 42.925 42.059 -0.320 0.000 1.179 173 L HN 0.507 nan 8.230 nan 0.000 0.429 174 E N 5.126 125.153 120.200 -0.289 0.000 2.129 174 E HA 0.285 4.635 4.350 -0.000 0.000 0.268 174 E C -2.401 173.973 176.600 -0.377 0.000 0.900 174 E CA -1.941 54.300 56.400 -0.265 0.000 0.755 174 E CB 1.378 31.040 29.700 -0.062 0.000 1.117 174 E HN 0.288 nan 8.360 nan 0.000 0.410 175 P HA -0.030 nan 4.420 nan 0.000 0.273 175 P C 0.180 177.134 177.300 -0.577 0.000 1.319 175 P CA -0.079 62.839 63.100 -0.304 0.000 0.885 175 P CB 0.328 31.969 31.700 -0.098 0.000 1.015 176 K N 3.658 123.583 120.400 -0.791 0.000 2.209 176 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 176 K C 1.714 178.022 176.600 -0.487 0.000 1.048 176 K CA 0.916 56.520 56.287 -1.139 0.000 0.940 176 K CB -0.250 31.731 32.500 -0.865 0.000 0.729 176 K HN 0.011 nan 8.250 nan 0.000 0.451 177 R N 1.638 121.957 120.500 -0.302 0.000 2.152 177 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 177 R C 1.483 177.712 176.300 -0.118 0.000 1.117 177 R CA 1.215 57.184 56.100 -0.219 0.000 0.981 177 R CB -0.295 29.881 30.300 -0.207 0.000 0.870 177 R HN 0.392 nan 8.270 nan 0.000 0.451 178 L N -0.498 120.690 121.223 -0.058 0.000 2.700 178 L HA 0.150 4.490 4.340 -0.000 0.000 0.234 178 L C 1.059 178.145 176.870 0.361 0.000 1.156 178 L CA -0.209 54.711 54.840 0.132 0.000 0.946 178 L CB -0.196 42.011 42.059 0.246 0.000 1.216 178 L HN 0.205 nan 8.230 nan 0.000 0.493 179 Y N 0.735 121.120 120.300 0.142 0.000 2.181 179 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 179 Y C 2.243 178.317 175.900 0.291 0.000 1.146 179 Y CA 0.810 59.010 58.100 0.166 0.000 1.164 179 Y CB 0.318 38.800 38.460 0.036 0.000 0.982 179 Y HN 0.385 nan 8.280 nan 0.000 0.515 180 N N -1.071 117.840 118.700 0.351 0.000 2.415 180 N HA 0.139 4.879 4.740 -0.000 0.000 0.174 180 N C 0.516 176.010 175.510 -0.026 0.000 1.048 180 N CA 0.906 54.096 53.050 0.234 0.000 0.895 180 N CB 1.212 39.783 38.487 0.140 0.000 1.036 180 N HN 0.259 nan 8.380 nan 0.000 0.449 181 G N 0.687 109.227 108.800 -0.435 0.000 2.559 181 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 181 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 181 G C -3.206 170.916 174.900 -1.297 0.000 1.424 181 G CA -0.717 43.595 45.100 -1.313 0.000 0.786 181 G HN -0.245 nan 8.290 nan 0.000 0.485 182 P HA 0.433 nan 4.420 nan 0.000 0.272 182 P C -1.382 175.545 177.300 -0.622 0.000 1.223 182 P CA -0.124 62.189 63.100 -1.311 0.000 0.784 182 P CB 1.112 31.852 31.700 -1.601 0.000 0.923 183 F N 2.654 122.269 119.950 -0.558 0.000 2.562 183 F HA 0.247 4.774 4.527 -0.000 0.000 0.319 183 F C 0.303 176.033 175.800 -0.116 0.000 1.154 183 F CA -0.791 57.049 58.000 -0.267 0.000 0.931 183 F CB 1.419 40.318 39.000 -0.168 0.000 1.198 183 F HN 0.180 nan 8.300 nan 0.000 0.444 184 D N 2.222 122.224 120.400 -0.663 0.000 2.360 184 D HA 0.264 4.904 4.640 -0.000 0.000 0.210 184 D C 1.581 177.528 176.300 -0.588 0.000 1.047 184 D CA 0.801 54.547 54.000 -0.423 0.000 0.854 184 D CB 0.523 41.153 40.800 -0.283 0.000 0.936 184 D HN 0.921 nan 8.370 nan 0.000 0.514 185 G N -0.154 107.909 108.800 -1.228 0.000 2.218 185 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 185 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 185 G C -0.174 174.370 174.900 -0.592 0.000 0.994 185 G CA -0.380 44.326 45.100 -0.657 0.000 0.637 185 G HN 0.440 nan 8.290 nan 0.000 0.505 186 H N 2.012 120.718 119.070 -0.605 0.000 2.911 186 H HA 0.317 4.873 4.556 -0.000 0.000 0.273 186 H C 1.642 176.665 175.328 -0.509 0.000 1.157 186 H CA 0.446 56.192 56.048 -0.504 0.000 1.402 186 H CB 0.293 29.834 29.762 -0.368 0.000 1.463 186 H HN 0.645 nan 8.280 nan 0.000 0.475 187 H N 1.139 119.939 119.070 -0.450 0.000 2.548 187 H HA -0.003 4.553 4.556 -0.000 0.000 0.268 187 H C 0.373 175.585 175.328 -0.192 0.000 0.975 187 H CA 0.038 55.862 56.048 -0.372 0.000 1.195 187 H CB 0.390 29.631 29.762 -0.868 0.000 1.397 187 H HN 0.439 nan 8.280 nan 0.000 0.572 188 D N 2.090 122.193 120.400 -0.496 0.000 2.084 188 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 188 D C 0.786 176.993 176.300 -0.154 0.000 0.990 188 D CA 0.819 54.644 54.000 -0.291 0.000 0.826 188 D CB 0.092 40.688 40.800 -0.339 0.000 0.971 188 D HN 0.334 nan 8.370 nan 0.000 0.453 189 R N 2.383 122.788 120.500 -0.158 0.000 2.242 189 R HA 0.327 4.667 4.340 -0.000 0.000 0.334 189 R C -2.411 173.866 176.300 -0.037 0.000 1.071 189 R CA -1.740 54.303 56.100 -0.094 0.000 0.922 189 R CB -0.596 29.641 30.300 -0.106 0.000 1.023 189 R HN 0.006 nan 8.270 nan 0.000 0.458 190 P HA -0.060 nan 4.420 nan 0.000 0.265 190 P C -0.089 177.230 177.300 0.032 0.000 1.187 190 P CA -0.005 63.113 63.100 0.031 0.000 0.766 190 P CB 0.432 32.149 31.700 0.028 0.000 0.820 191 V N 3.012 122.962 119.914 0.060 0.000 2.686 191 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 191 V C 0.913 177.015 176.094 0.014 0.000 1.055 191 V CA -0.098 62.230 62.300 0.046 0.000 1.050 191 V CB 0.721 32.607 31.823 0.105 0.000 0.984 191 V HN 0.689 nan 8.190 nan 0.000 0.482 192 T N 3.548 118.098 114.554 -0.007 0.000 2.922 192 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 192 T C -2.502 172.173 174.700 -0.041 0.000 1.005 192 T CA -1.825 60.286 62.100 0.019 0.000 1.061 192 T CB 1.474 70.412 68.868 0.117 0.000 1.007 192 T HN 0.471 nan 8.240 nan 0.000 0.502 193 P HA 0.211 nan 4.420 nan 0.000 0.275 193 P C 0.001 177.329 177.300 0.046 0.000 1.266 193 P CA -0.679 62.425 63.100 0.006 0.000 0.793 193 P CB 0.584 32.333 31.700 0.081 0.000 1.074 194 W N -0.032 121.345 121.300 0.128 0.000 2.402 194 W HA -0.160 4.500 4.660 -0.000 0.000 0.286 194 W C 2.498 179.109 176.519 0.155 0.000 1.221 194 W CA 1.468 58.902 57.345 0.149 0.000 1.257 194 W CB -0.713 28.819 29.460 0.119 0.000 1.120 194 W HN 0.333 nan 8.180 nan 0.000 0.551 195 S N 0.357 116.256 115.700 0.333 0.000 2.419 195 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 195 S C 1.302 175.987 174.600 0.141 0.000 1.019 195 S CA 1.171 59.495 58.200 0.205 0.000 0.982 195 S CB -0.451 62.831 63.200 0.137 0.000 0.789 195 S HN 0.311 nan 8.310 nan 0.000 0.490 196 K N 0.842 121.310 120.400 0.114 0.000 2.469 196 K HA 0.229 4.549 4.320 -0.000 0.000 0.201 196 K C -0.158 176.304 176.600 -0.229 0.000 1.028 196 K CA 0.035 56.291 56.287 -0.051 0.000 1.170 196 K CB 0.110 32.550 32.500 -0.100 0.000 0.874 196 K HN 0.517 nan 8.250 nan 0.000 0.507 197 H N -0.466 118.692 119.070 0.147 0.000 2.946 197 H HA 0.292 4.848 4.556 -0.000 0.000 0.365 197 H C -2.624 172.821 175.328 0.195 0.000 1.197 197 H CA -2.260 53.900 56.048 0.187 0.000 1.131 197 H CB 1.937 31.843 29.762 0.240 0.000 1.849 197 H HN -0.171 nan 8.280 nan 0.000 0.555 198 P HA 0.090 nan 4.420 nan 0.000 0.271 198 P C -0.298 177.035 177.300 0.055 0.000 1.218 198 P CA 0.462 63.543 63.100 -0.031 0.000 0.780 198 P CB 0.367 31.941 31.700 -0.210 0.000 0.901 199 H N -0.631 118.513 119.070 0.123 0.000 3.237 199 H HA -0.130 4.426 4.556 -0.000 0.000 0.231 199 H C 0.976 176.328 175.328 0.040 0.000 1.148 199 H CA 1.200 57.285 56.048 0.062 0.000 1.155 199 H CB -2.170 27.642 29.762 0.084 0.000 1.210 199 H HN 0.545 nan 8.280 nan 0.000 0.317 200 S N -0.550 115.251 115.700 0.167 0.000 2.527 200 S HA 0.386 4.856 4.470 -0.000 0.000 0.222 200 S C 1.373 176.026 174.600 0.089 0.000 0.985 200 S CA 0.199 58.461 58.200 0.104 0.000 0.921 200 S CB 0.412 63.749 63.200 0.227 0.000 0.772 200 S HN 0.623 nan 8.310 nan 0.000 0.529 201 A N 2.062 124.937 122.820 0.092 0.000 2.475 201 A HA 0.559 4.879 4.320 -0.000 0.000 0.293 201 A C -0.236 177.427 177.584 0.133 0.000 1.252 201 A CA -0.326 51.756 52.037 0.074 0.000 0.920 201 A CB -0.243 18.774 19.000 0.027 0.000 1.125 201 A HN 0.338 nan 8.150 nan 0.000 0.528 202 V N 6.196 126.173 119.914 0.103 0.000 2.409 202 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 202 V C -2.315 173.802 176.094 0.039 0.000 1.020 202 V CA -1.823 60.542 62.300 0.108 0.000 0.848 202 V CB 1.799 33.675 31.823 0.088 0.000 0.990 202 V HN 0.694 nan 8.190 nan 0.000 0.430 203 P HA 0.081 nan 4.420 nan 0.000 0.265 203 P C 0.013 177.347 177.300 0.058 0.000 1.187 203 P CA 0.159 63.224 63.100 -0.058 0.000 0.766 203 P CB 0.692 32.228 31.700 -0.273 0.000 0.820 204 D N 1.373 121.804 120.400 0.052 0.000 2.183 204 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 204 D C 1.531 177.886 176.300 0.091 0.000 0.969 204 D CA 1.177 55.215 54.000 0.064 0.000 0.842 204 D CB -0.370 40.457 40.800 0.045 0.000 0.957 204 D HN 0.455 nan 8.370 nan 0.000 0.484 205 G N -0.946 107.920 108.800 0.111 0.000 2.531 205 G HA2 0.224 4.184 3.960 -0.000 0.000 0.253 205 G HA3 0.224 4.184 3.960 -0.000 0.000 0.253 205 G C -0.912 174.112 174.900 0.207 0.000 1.439 205 G CA -0.530 44.657 45.100 0.144 0.000 1.056 205 G HN 0.137 nan 8.290 nan 0.000 0.555 206 Y N 0.698 121.051 120.300 0.088 0.000 2.335 206 Y HA 0.538 5.088 4.550 -0.000 0.000 0.331 206 Y C -0.458 175.537 175.900 0.159 0.000 1.094 206 Y CA -0.820 57.313 58.100 0.056 0.000 1.253 206 Y CB 0.420 38.886 38.460 0.011 0.000 1.203 206 Y HN 0.620 nan 8.280 nan 0.000 0.508 207 Y N 1.930 121.714 120.300 -0.859 0.000 2.713 207 Y HA 0.668 5.218 4.550 -0.000 0.000 0.335 207 Y C -1.574 173.903 175.900 -0.705 0.000 1.222 207 Y CA -0.836 56.806 58.100 -0.763 0.000 1.061 207 Y CB 0.766 39.018 38.460 -0.347 0.000 1.314 207 Y HN 0.667 nan 8.280 nan 0.000 0.453 208 T N -0.616 113.672 114.554 -0.444 0.000 2.906 208 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 208 T C -1.625 172.998 174.700 -0.128 0.000 1.075 208 T CA -0.937 60.932 62.100 -0.385 0.000 1.005 208 T CB 1.682 70.402 68.868 -0.246 0.000 1.136 208 T HN 0.761 nan 8.240 nan 0.000 0.498 209 V N 3.369 123.203 119.914 -0.134 0.000 2.357 209 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 209 V C -2.177 173.901 176.094 -0.026 0.000 1.018 209 V CA -2.048 60.247 62.300 -0.009 0.000 0.841 209 V CB 1.203 33.040 31.823 0.023 0.000 0.991 209 V HN 0.842 nan 8.190 nan 0.000 0.437 210 P HA 0.067 nan 4.420 nan 0.000 0.264 210 P C -0.192 177.094 177.300 -0.023 0.000 1.183 210 P CA 0.179 63.270 63.100 -0.015 0.000 0.763 210 P CB 0.741 32.440 31.700 -0.002 0.000 0.807 211 L N 2.581 123.783 121.223 -0.035 0.000 2.472 211 L HA 0.087 4.427 4.340 -0.000 0.000 0.260 211 L C 1.114 177.951 176.870 -0.056 0.000 1.209 211 L CA 0.060 54.872 54.840 -0.047 0.000 0.817 211 L CB -0.225 41.801 42.059 -0.055 0.000 1.106 211 L HN 0.464 nan 8.230 nan 0.000 0.479 212 D N -0.233 120.121 120.400 -0.077 0.000 3.012 212 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 212 D C -0.240 176.026 176.300 -0.056 0.000 1.167 212 D CA 1.224 55.170 54.000 -0.090 0.000 0.854 212 D CB -0.781 39.959 40.800 -0.101 0.000 1.107 212 D HN 0.517 nan 8.370 nan 0.000 0.421 213 K N -0.055 120.323 120.400 -0.037 0.000 2.502 213 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 213 K C 0.029 176.624 176.600 -0.008 0.000 0.947 213 K CA -0.409 55.868 56.287 -0.017 0.000 0.834 213 K CB 2.048 34.544 32.500 -0.007 0.000 1.112 213 K HN 0.093 nan 8.250 nan 0.000 0.427 214 A N 1.941 124.761 122.820 0.001 0.000 2.310 214 A HA 0.756 5.076 4.320 -0.000 0.000 0.260 214 A C -0.549 177.040 177.584 0.009 0.000 1.112 214 A CA -0.273 51.771 52.037 0.011 0.000 0.804 214 A CB 0.527 19.541 19.000 0.023 0.000 1.081 214 A HN 0.714 nan 8.150 nan 0.000 0.499 215 A N 0.565 123.390 122.820 0.007 0.000 2.442 215 A HA 0.545 4.865 4.320 -0.000 0.000 0.284 215 A C -0.571 177.009 177.584 -0.007 0.000 1.058 215 A CA -0.535 51.501 52.037 -0.002 0.000 0.738 215 A CB 0.578 19.570 19.000 -0.014 0.000 1.242 215 A HN 0.602 nan 8.150 nan 0.000 0.421 216 I N 4.018 124.587 120.570 -0.002 0.000 2.576 216 I HA 0.027 4.197 4.170 -0.000 0.000 0.288 216 I C 1.361 177.471 176.117 -0.010 0.000 1.126 216 I CA 0.536 61.834 61.300 -0.003 0.000 1.362 216 I CB -0.446 37.555 38.000 0.003 0.000 1.419 216 I HN 0.735 nan 8.210 nan 0.000 0.533 217 T N 5.777 120.316 114.554 -0.025 0.000 2.706 217 T HA -0.073 4.277 4.350 -0.000 0.000 0.255 217 T C 1.151 175.846 174.700 -0.008 0.000 1.048 217 T CA 0.838 62.919 62.100 -0.032 0.000 1.153 217 T CB -0.009 68.807 68.868 -0.086 0.000 0.865 217 T HN 0.453 nan 8.240 nan 0.000 0.414 218 R N 2.464 122.955 120.500 -0.014 0.000 2.288 218 R HA 0.316 4.656 4.340 -0.000 0.000 0.326 218 R C -3.083 173.216 176.300 -0.002 0.000 0.959 218 R CA -2.389 53.709 56.100 -0.003 0.000 0.834 218 R CB 1.174 31.471 30.300 -0.006 0.000 1.157 218 R HN 0.103 nan 8.270 nan 0.000 0.470 219 P HA 0.163 nan 4.420 nan 0.000 0.267 219 P C -0.709 176.590 177.300 -0.001 0.000 1.209 219 P CA -0.001 63.100 63.100 0.001 0.000 0.763 219 P CB 1.438 33.139 31.700 0.003 0.000 0.816 220 G N 2.037 110.836 108.800 -0.003 0.000 2.695 220 G HA2 0.299 4.258 3.960 -0.000 0.000 0.290 220 G HA3 0.299 4.258 3.960 -0.000 0.000 0.290 220 G C -0.085 174.812 174.900 -0.006 0.000 1.410 220 G CA -0.456 44.641 45.100 -0.004 0.000 0.844 220 G HN 0.294 nan 8.290 nan 0.000 0.478 221 N N -0.763 117.932 118.700 -0.007 0.000 2.317 221 N HA 0.041 4.781 4.740 -0.000 0.000 0.199 221 N C 0.644 176.147 175.510 -0.011 0.000 1.145 221 N CA 0.110 53.154 53.050 -0.010 0.000 0.882 221 N CB 0.962 39.443 38.487 -0.010 0.000 1.113 221 N HN 0.432 nan 8.380 nan 0.000 0.486 222 D N 0.768 121.162 120.400 -0.010 0.000 2.110 222 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 222 D C 0.594 176.886 176.300 -0.012 0.000 0.975 222 D CA 1.057 55.050 54.000 -0.011 0.000 0.839 222 D CB 0.617 41.410 40.800 -0.011 0.000 0.996 222 D HN -0.076 nan 8.370 nan 0.000 0.464 223 V N -0.148 119.759 119.914 -0.012 0.000 2.925 223 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 223 V C -0.386 175.702 176.094 -0.010 0.000 1.104 223 V CA -0.945 61.348 62.300 -0.013 0.000 0.954 223 V CB 2.304 34.116 31.823 -0.018 0.000 1.022 223 V HN -0.169 nan 8.190 nan 0.000 0.427 224 S N 1.874 117.570 115.700 -0.007 0.000 2.422 224 S HA 0.548 5.018 4.470 -0.000 0.000 0.298 224 S C -0.327 174.268 174.600 -0.008 0.000 1.118 224 S CA -0.440 57.759 58.200 -0.003 0.000 1.083 224 S CB 1.260 64.464 63.200 0.006 0.000 0.971 224 S HN 0.499 nan 8.310 nan 0.000 0.478 225 V N 5.875 125.783 119.914 -0.010 0.000 2.311 225 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 225 V C -0.267 175.826 176.094 -0.001 0.000 1.022 225 V CA -0.558 61.731 62.300 -0.018 0.000 0.830 225 V CB 0.506 32.309 31.823 -0.033 0.000 1.012 225 V HN 0.726 nan 8.190 nan 0.000 0.452 226 L N 5.066 126.298 121.223 0.014 0.000 2.260 226 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 226 L C 0.312 177.232 176.870 0.082 0.000 1.057 226 L CA 0.384 55.262 54.840 0.063 0.000 0.811 226 L CB 1.219 43.323 42.059 0.075 0.000 1.184 226 L HN 0.715 nan 8.230 nan 0.000 0.429 227 T N 1.782 116.405 114.554 0.115 0.000 2.665 227 T HA 0.690 5.040 4.350 -0.000 0.000 0.303 227 T C -1.802 173.014 174.700 0.193 0.000 1.334 227 T CA -0.434 61.691 62.100 0.040 0.000 1.011 227 T CB 1.463 70.276 68.868 -0.092 0.000 1.573 227 T HN 0.505 nan 8.240 nan 0.000 0.492 228 Y N -1.786 118.548 120.300 0.056 0.000 2.713 228 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 228 Y C 0.494 176.422 175.900 0.047 0.000 1.222 228 Y CA -0.444 57.675 58.100 0.032 0.000 1.061 228 Y CB 0.278 38.750 38.460 0.020 0.000 1.314 228 Y HN 1.375 nan 8.280 nan 0.000 0.453 229 G N 0.689 109.614 108.800 0.208 0.000 2.574 229 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.286 229 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.286 229 G C 0.670 175.688 174.900 0.196 0.000 1.212 229 G CA 0.733 45.930 45.100 0.161 0.000 0.979 229 G HN 1.188 nan 8.290 nan 0.000 0.557 230 T N 1.342 116.024 114.554 0.214 0.000 2.720 230 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 230 T C 2.682 177.567 174.700 0.308 0.000 1.037 230 T CA 3.434 65.737 62.100 0.339 0.000 1.144 230 T CB -0.860 68.271 68.868 0.440 0.000 0.864 230 T HN 1.410 nan 8.240 nan 0.000 0.444 231 T N 0.654 115.283 114.554 0.125 0.000 3.098 231 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 231 T C 1.935 176.633 174.700 -0.003 0.000 1.145 231 T CA 0.303 62.412 62.100 0.015 0.000 1.092 231 T CB -0.769 68.005 68.868 -0.156 0.000 0.908 231 T HN 0.190 nan 8.240 nan 0.000 0.526 232 V N 0.646 120.563 119.914 0.006 0.000 2.255 232 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 232 V C 2.268 178.274 176.094 -0.147 0.000 1.051 232 V CA 1.720 63.955 62.300 -0.110 0.000 1.018 232 V CB -0.880 30.816 31.823 -0.212 0.000 0.641 232 V HN 0.516 nan 8.190 nan 0.000 0.445 233 Y N -0.461 119.862 120.300 0.038 0.000 2.373 233 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 233 Y C 2.373 178.254 175.900 -0.032 0.000 1.129 233 Y CA 1.153 59.260 58.100 0.011 0.000 1.226 233 Y CB -0.613 37.850 38.460 0.006 0.000 1.000 233 Y HN 0.036 nan 8.280 nan 0.000 0.549 234 V N -0.212 119.773 119.914 0.119 0.000 2.307 234 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 234 V C 2.521 178.597 176.094 -0.030 0.000 1.045 234 V CA 1.764 64.075 62.300 0.019 0.000 1.024 234 V CB -1.314 30.535 31.823 0.043 0.000 0.651 234 V HN 0.450 nan 8.190 nan 0.000 0.449 235 A N -0.803 121.995 122.820 -0.038 0.000 1.902 235 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 235 A C 2.188 179.751 177.584 -0.036 0.000 1.181 235 A CA 2.009 54.015 52.037 -0.051 0.000 0.623 235 A CB -0.513 18.450 19.000 -0.062 0.000 0.818 235 A HN 0.632 nan 8.150 nan 0.000 0.443 236 Q N -0.585 119.197 119.800 -0.030 0.000 2.002 236 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 236 Q C 2.186 178.189 176.000 0.005 0.000 0.988 236 Q CA 1.947 57.742 55.803 -0.014 0.000 0.843 236 Q CB -0.437 28.295 28.738 -0.009 0.000 0.908 236 Q HN 0.479 nan 8.270 nan 0.000 0.420 237 V N 0.864 120.783 119.914 0.009 0.000 2.343 237 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 237 V C 2.238 178.333 176.094 0.001 0.000 1.051 237 V CA 1.769 64.075 62.300 0.010 0.000 1.036 237 V CB -0.977 30.837 31.823 -0.015 0.000 0.654 237 V HN 0.425 nan 8.190 nan 0.000 0.451 238 A N -0.048 122.757 122.820 -0.024 0.000 1.972 238 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 238 A C 2.401 179.978 177.584 -0.012 0.000 1.169 238 A CA 1.975 53.998 52.037 -0.022 0.000 0.635 238 A CB -0.671 18.304 19.000 -0.043 0.000 0.810 238 A HN 0.576 nan 8.150 nan 0.000 0.446 239 A N -0.519 122.293 122.820 -0.013 0.000 1.969 239 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 239 A C 2.014 179.598 177.584 -0.001 0.000 1.169 239 A CA 1.735 53.766 52.037 -0.010 0.000 0.635 239 A CB -0.402 18.592 19.000 -0.011 0.000 0.810 239 A HN 0.678 nan 8.150 nan 0.000 0.445 240 E N -0.270 119.934 120.200 0.006 0.000 2.112 240 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 240 E C 1.851 178.458 176.600 0.012 0.000 0.979 240 E CA 0.939 57.346 56.400 0.011 0.000 0.814 240 E CB -0.071 29.641 29.700 0.020 0.000 0.762 240 E HN 0.733 nan 8.360 nan 0.000 0.460 241 E N 0.006 120.216 120.200 0.017 0.000 2.106 241 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 241 E C 2.092 178.698 176.600 0.009 0.000 0.984 241 E CA 1.212 57.623 56.400 0.018 0.000 0.806 241 E CB 0.116 29.837 29.700 0.035 0.000 0.750 241 E HN 0.115 nan 8.360 nan 0.000 0.458 242 S N -0.899 114.804 115.700 0.004 0.000 2.436 242 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 242 S C 1.685 176.284 174.600 -0.002 0.000 1.014 242 S CA 0.706 58.906 58.200 -0.000 0.000 0.950 242 S CB 0.317 63.514 63.200 -0.006 0.000 0.784 242 S HN 0.549 nan 8.310 nan 0.000 0.504 243 G N 0.801 109.601 108.800 -0.001 0.000 2.320 243 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 243 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 243 G C 0.282 175.179 174.900 -0.004 0.000 1.033 243 G CA 0.074 45.172 45.100 -0.002 0.000 0.620 243 G HN 0.481 nan 8.290 nan 0.000 0.517 244 V N 2.084 121.995 119.914 -0.006 0.000 2.583 244 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 244 V C 0.955 177.044 176.094 -0.008 0.000 1.033 244 V CA 1.083 63.378 62.300 -0.008 0.000 1.194 244 V CB 1.063 32.879 31.823 -0.012 0.000 0.879 244 V HN 0.470 nan 8.190 nan 0.000 0.482 245 D N 4.584 124.979 120.400 -0.008 0.000 2.671 245 D HA 0.363 5.003 4.640 -0.000 0.000 0.228 245 D C 0.436 176.731 176.300 -0.008 0.000 1.102 245 D CA 0.091 54.087 54.000 -0.007 0.000 1.044 245 D CB -0.028 40.769 40.800 -0.006 0.000 1.113 245 D HN 0.784 nan 8.370 nan 0.000 0.480 246 A N 2.598 125.412 122.820 -0.010 0.000 2.331 246 A HA 0.326 4.646 4.320 -0.000 0.000 0.283 246 A C 0.292 177.869 177.584 -0.011 0.000 1.142 246 A CA -0.645 51.384 52.037 -0.013 0.000 0.812 246 A CB 0.501 19.491 19.000 -0.018 0.000 1.074 246 A HN 0.519 nan 8.150 nan 0.000 0.497 247 E N 2.240 122.434 120.200 -0.010 0.000 2.105 247 E HA 0.399 4.749 4.350 -0.000 0.000 0.285 247 E C -1.028 175.566 176.600 -0.010 0.000 1.055 247 E CA -0.313 56.083 56.400 -0.007 0.000 0.843 247 E CB 0.568 30.267 29.700 -0.003 0.000 1.067 247 E HN 0.416 nan 8.360 nan 0.000 0.398 248 V N 6.895 126.800 119.914 -0.016 0.000 2.432 248 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 248 V C 0.287 176.371 176.094 -0.017 0.000 1.046 248 V CA -0.290 61.996 62.300 -0.024 0.000 0.945 248 V CB 0.718 32.515 31.823 -0.042 0.000 0.992 248 V HN 0.615 nan 8.190 nan 0.000 0.471 249 I N 3.890 124.459 120.570 -0.002 0.000 2.378 249 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 249 I C -0.463 175.671 176.117 0.029 0.000 0.992 249 I CA -0.452 60.856 61.300 0.014 0.000 1.154 249 I CB 1.852 39.870 38.000 0.031 0.000 1.315 249 I HN 0.524 nan 8.210 nan 0.000 0.448 250 D N 6.586 126.997 120.400 0.019 0.000 2.443 250 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 250 D C 0.959 177.297 176.300 0.064 0.000 1.097 250 D CA -0.278 53.747 54.000 0.042 0.000 0.865 250 D CB 0.963 41.756 40.800 -0.011 0.000 1.034 250 D HN 0.431 nan 8.370 nan 0.000 0.511 251 L N 3.190 124.487 121.223 0.123 0.000 2.129 251 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 251 L C 2.038 178.918 176.870 0.016 0.000 1.087 251 L CA 0.773 55.666 54.840 0.088 0.000 0.757 251 L CB -0.379 41.763 42.059 0.138 0.000 0.896 251 L HN 0.561 nan 8.230 nan 0.000 0.434 252 R N -1.470 119.032 120.500 0.004 0.000 1.408 252 R HA -0.225 4.115 4.340 -0.000 0.000 0.053 252 R C 0.517 176.749 176.300 -0.114 0.000 0.951 252 R CA 1.927 57.998 56.100 -0.047 0.000 1.922 252 R CB -1.432 28.854 30.300 -0.024 0.000 0.338 252 R HN 0.288 nan 8.270 nan 0.000 0.706 253 S N 0.810 116.452 115.700 -0.097 0.000 2.410 253 S HA 0.370 4.840 4.470 -0.000 0.000 0.304 253 S C 1.197 175.709 174.600 -0.145 0.000 1.095 253 S CA -0.581 57.541 58.200 -0.131 0.000 1.089 253 S CB 1.216 64.353 63.200 -0.105 0.000 0.968 253 S HN 0.209 nan 8.310 nan 0.000 0.480 254 L N 2.083 123.144 121.223 -0.269 0.000 2.007 254 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 254 L C 0.701 177.545 176.870 -0.045 0.000 1.073 254 L CA 0.846 55.431 54.840 -0.425 0.000 0.744 254 L CB 0.102 41.628 42.059 -0.887 0.000 0.898 254 L HN 0.552 nan 8.230 nan 0.000 0.435 255 W N 0.327 121.465 121.300 -0.271 0.000 3.439 255 W HA 0.290 4.950 4.660 -0.000 0.000 0.323 255 W C -2.891 173.575 176.519 -0.089 0.000 1.174 255 W CA -1.696 55.587 57.345 -0.103 0.000 1.224 255 W CB 1.778 31.204 29.460 -0.056 0.000 1.348 255 W HN -0.270 nan 8.180 nan 0.000 0.498 256 P HA 0.116 nan 4.420 nan 0.000 0.270 256 P C -0.572 176.380 177.300 -0.580 0.000 1.223 256 P CA 0.125 62.484 63.100 -1.234 0.000 0.785 256 P CB 0.686 31.863 31.700 -0.871 0.000 0.923 257 L N -1.426 119.470 121.223 -0.544 0.000 2.271 257 L HA 0.694 5.034 4.340 -0.000 0.000 0.265 257 L C -0.000 176.788 176.870 -0.137 0.000 1.013 257 L CA -0.825 53.916 54.840 -0.165 0.000 0.820 257 L CB 0.015 42.132 42.059 0.095 0.000 1.352 257 L HN 0.041 nan 8.230 nan 0.000 0.443 258 D N 0.584 120.953 120.400 -0.051 0.000 2.470 258 D HA 0.102 4.742 4.640 -0.000 0.000 0.226 258 D C 0.784 177.087 176.300 0.005 0.000 1.196 258 D CA -0.008 53.975 54.000 -0.028 0.000 0.979 258 D CB 0.563 41.357 40.800 -0.010 0.000 1.059 258 D HN 0.657 nan 8.370 nan 0.000 0.515 259 L N 3.590 124.814 121.223 0.002 0.000 2.093 259 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 259 L C 1.462 178.368 176.870 0.060 0.000 1.085 259 L CA 1.692 56.557 54.840 0.041 0.000 0.755 259 L CB -0.144 41.951 42.059 0.060 0.000 0.904 259 L HN 0.243 nan 8.230 nan 0.000 0.435 260 D N -0.978 119.452 120.400 0.049 0.000 2.092 260 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 260 D C 2.000 178.329 176.300 0.048 0.000 0.994 260 D CA 2.061 56.094 54.000 0.054 0.000 0.828 260 D CB -0.395 40.427 40.800 0.036 0.000 0.963 260 D HN 0.351 nan 8.370 nan 0.000 0.450 261 T N 1.438 116.013 114.554 0.035 0.000 2.720 261 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 261 T C 2.251 176.974 174.700 0.038 0.000 1.037 261 T CA 0.698 62.817 62.100 0.032 0.000 1.144 261 T CB -0.213 68.670 68.868 0.024 0.000 0.864 261 T HN 0.153 nan 8.240 nan 0.000 0.444 262 I N 0.461 121.058 120.570 0.044 0.000 2.133 262 I HA -0.140 4.030 4.170 -0.000 0.000 0.238 262 I C 2.510 178.658 176.117 0.053 0.000 1.074 262 I CA 0.934 62.261 61.300 0.045 0.000 1.342 262 I CB -0.493 37.534 38.000 0.045 0.000 1.053 262 I HN 0.061 nan 8.210 nan 0.000 0.404 263 V N 0.755 120.711 119.914 0.071 0.000 2.332 263 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 263 V C 2.495 178.647 176.094 0.096 0.000 1.055 263 V CA 2.205 64.566 62.300 0.102 0.000 1.038 263 V CB -0.683 31.235 31.823 0.158 0.000 0.651 263 V HN 0.493 nan 8.190 nan 0.000 0.450 264 E N -0.249 119.996 120.200 0.075 0.000 2.110 264 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 264 E C 2.374 179.000 176.600 0.043 0.000 0.988 264 E CA 1.543 57.978 56.400 0.058 0.000 0.804 264 E CB -0.072 29.654 29.700 0.043 0.000 0.745 264 E HN 0.574 nan 8.360 nan 0.000 0.458 265 S N -0.367 115.356 115.700 0.038 0.000 2.355 265 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 265 S C 1.994 176.610 174.600 0.027 0.000 1.031 265 S CA 1.118 59.334 58.200 0.026 0.000 0.993 265 S CB -0.055 63.158 63.200 0.023 0.000 0.859 265 S HN 0.160 nan 8.310 nan 0.000 0.453 266 V N 2.138 122.077 119.914 0.041 0.000 2.295 266 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 266 V C 2.355 178.487 176.094 0.063 0.000 1.049 266 V CA 1.777 64.105 62.300 0.046 0.000 1.024 266 V CB -0.600 31.256 31.823 0.055 0.000 0.648 266 V HN 0.440 nan 8.190 nan 0.000 0.447 267 K N 0.312 120.769 120.400 0.095 0.000 2.113 267 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 267 K C 2.304 178.872 176.600 -0.052 0.000 1.047 267 K CA 1.898 58.250 56.287 0.109 0.000 0.928 267 K CB -0.127 32.469 32.500 0.159 0.000 0.716 267 K HN 0.431 nan 8.250 nan 0.000 0.446 268 K N -0.242 120.142 120.400 -0.026 0.000 2.005 268 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 268 K C 1.948 178.526 176.600 -0.038 0.000 1.044 268 K CA 1.658 57.917 56.287 -0.046 0.000 0.942 268 K CB -0.252 32.235 32.500 -0.022 0.000 0.727 268 K HN 0.066 nan 8.250 nan 0.000 0.439 269 T N -0.639 113.907 114.554 -0.014 0.000 2.569 269 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 269 T C 1.267 175.961 174.700 -0.010 0.000 1.074 269 T CA 2.263 64.357 62.100 -0.010 0.000 1.176 269 T CB -0.512 68.355 68.868 -0.002 0.000 0.863 269 T HN 0.665 nan 8.240 nan 0.000 0.410 270 G N 1.488 110.291 108.800 0.005 0.000 2.211 270 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.201 270 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.201 270 G C 0.138 175.040 174.900 0.003 0.000 0.997 270 G CA 0.023 45.129 45.100 0.011 0.000 0.652 270 G HN 0.826 nan 8.290 nan 0.000 0.500 271 R N -1.475 119.024 120.500 -0.001 0.000 2.663 271 R HA 0.708 5.048 4.340 -0.000 0.000 0.267 271 R C -1.099 175.196 176.300 -0.009 0.000 1.038 271 R CA -0.340 55.754 56.100 -0.009 0.000 0.886 271 R CB 1.120 31.411 30.300 -0.016 0.000 1.249 271 R HN 0.873 nan 8.270 nan 0.000 0.463 272 C N 1.317 120.609 119.300 -0.014 0.000 2.783 272 C HA 0.789 5.249 4.460 -0.000 0.000 0.312 272 C C -1.202 173.772 174.990 -0.027 0.000 1.182 272 C CA -0.333 58.676 59.018 -0.015 0.000 1.432 272 C CB 1.791 29.527 27.740 -0.007 0.000 1.933 272 C HN 0.671 nan 8.230 nan 0.000 0.473 273 V N 5.408 125.302 119.914 -0.033 0.000 2.531 273 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 273 V C -0.242 175.818 176.094 -0.058 0.000 1.034 273 V CA -0.445 61.824 62.300 -0.052 0.000 0.865 273 V CB 1.669 33.456 31.823 -0.060 0.000 0.995 273 V HN 0.808 nan 8.190 nan 0.000 0.424 274 V N 5.608 125.478 119.914 -0.074 0.000 2.407 274 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 274 V C -0.192 175.809 176.094 -0.155 0.000 1.037 274 V CA -0.405 61.853 62.300 -0.070 0.000 0.900 274 V CB 1.731 33.529 31.823 -0.042 0.000 0.983 274 V HN 0.624 nan 8.190 nan 0.000 0.459 275 V N 5.684 125.503 119.914 -0.158 0.000 2.483 275 V HA 0.662 4.782 4.120 -0.000 0.000 0.297 275 V C -0.666 175.250 176.094 -0.297 0.000 1.027 275 V CA -0.573 61.565 62.300 -0.271 0.000 0.855 275 V CB 1.571 33.261 31.823 -0.220 0.000 0.995 275 V HN 1.198 nan 8.190 nan 0.000 0.424 276 H N 0.731 119.623 119.070 -0.297 0.000 3.017 276 H HA 0.539 5.095 4.556 -0.000 0.000 0.346 276 H C 0.138 175.301 175.328 -0.275 0.000 1.286 276 H CA -0.850 54.977 56.048 -0.369 0.000 1.120 276 H CB 1.241 30.814 29.762 -0.315 0.000 1.860 276 H HN 0.315 nan 8.280 nan 0.000 0.542 277 E N 0.805 121.007 120.200 0.003 0.000 2.152 277 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 277 E C 0.735 177.470 176.600 0.225 0.000 0.983 277 E CA 0.797 57.214 56.400 0.027 0.000 0.818 277 E CB 0.106 29.884 29.700 0.131 0.000 0.758 277 E HN 0.649 nan 8.360 nan 0.000 0.467 278 A N 1.939 124.985 122.820 0.377 0.000 2.448 278 A HA 0.076 4.396 4.320 -0.000 0.000 0.239 278 A C 0.684 178.473 177.584 0.342 0.000 1.080 278 A CA 0.008 52.241 52.037 0.326 0.000 0.779 278 A CB -0.073 19.006 19.000 0.132 0.000 1.026 278 A HN 0.220 nan 8.150 nan 0.000 0.499 279 T N -0.219 114.504 114.554 0.282 0.000 2.937 279 T HA 0.123 4.473 4.350 -0.000 0.000 0.316 279 T C 1.118 175.941 174.700 0.205 0.000 1.079 279 T CA 0.429 62.665 62.100 0.226 0.000 1.131 279 T CB 0.411 69.412 68.868 0.221 0.000 1.000 279 T HN 0.672 nan 8.240 nan 0.000 0.549 280 R N 1.055 121.623 120.500 0.113 0.000 2.070 280 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 280 R C 0.914 177.276 176.300 0.104 0.000 1.138 280 R CA 1.297 57.445 56.100 0.080 0.000 0.936 280 R CB -0.606 29.704 30.300 0.016 0.000 0.839 280 R HN 0.729 nan 8.270 nan 0.000 0.429 281 T N 0.434 115.042 114.554 0.090 0.000 2.834 281 T HA 0.033 4.383 4.350 -0.000 0.000 0.298 281 T C 0.448 175.187 174.700 0.066 0.000 0.966 281 T CA 0.132 62.272 62.100 0.067 0.000 1.141 281 T CB 0.673 69.576 68.868 0.058 0.000 0.905 281 T HN 0.484 nan 8.240 nan 0.000 0.535 282 C N 2.825 122.152 119.300 0.044 0.000 4.297 282 C HA -0.124 4.336 4.460 -0.000 0.000 0.290 282 C C 1.653 176.669 174.990 0.043 0.000 1.444 282 C CA 0.306 59.341 59.018 0.028 0.000 1.982 282 C CB -2.462 25.289 27.740 0.019 0.000 1.276 282 C HN 1.194 nan 8.230 nan 0.000 0.797 283 G N -1.374 107.473 108.800 0.078 0.000 2.621 283 G HA2 0.443 4.403 3.960 -0.000 0.000 0.271 283 G HA3 0.443 4.403 3.960 -0.000 0.000 0.271 283 G C 0.316 175.256 174.900 0.067 0.000 1.236 283 G CA 0.001 45.146 45.100 0.075 0.000 0.958 283 G HN 0.311 nan 8.290 nan 0.000 0.512 284 F N 0.925 120.774 119.950 -0.169 0.000 2.269 284 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 284 F C 2.415 178.227 175.800 0.020 0.000 1.082 284 F CA 1.502 59.436 58.000 -0.110 0.000 1.360 284 F CB -0.326 38.595 39.000 -0.131 0.000 1.041 284 F HN 0.393 nan 8.300 nan 0.000 0.512 285 G N -0.049 108.817 108.800 0.111 0.000 2.442 285 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 285 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 285 G C 1.892 176.751 174.900 -0.070 0.000 1.141 285 G CA 0.845 46.024 45.100 0.132 0.000 0.763 285 G HN 0.574 nan 8.290 nan 0.000 0.554 286 A N 0.813 123.601 122.820 -0.054 0.000 1.883 286 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 286 A C 2.194 179.680 177.584 -0.162 0.000 1.186 286 A CA 2.271 54.257 52.037 -0.084 0.000 0.624 286 A CB -0.448 18.522 19.000 -0.050 0.000 0.822 286 A HN 0.398 nan 8.150 nan 0.000 0.444 287 E N 0.206 120.248 120.200 -0.264 0.000 2.077 287 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 287 E C 1.842 178.245 176.600 -0.328 0.000 0.989 287 E CA 1.301 57.507 56.400 -0.324 0.000 0.800 287 E CB -0.446 28.991 29.700 -0.438 0.000 0.746 287 E HN 0.592 nan 8.360 nan 0.000 0.452 288 L N -0.544 120.417 121.223 -0.437 0.000 2.012 288 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 288 L C 2.466 179.240 176.870 -0.160 0.000 1.073 288 L CA 1.106 55.770 54.840 -0.294 0.000 0.748 288 L CB -0.535 41.355 42.059 -0.282 0.000 0.891 288 L HN 0.095 nan 8.230 nan 0.000 0.431 289 V N -0.849 118.984 119.914 -0.135 0.000 2.287 289 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 289 V C 2.587 178.635 176.094 -0.077 0.000 1.053 289 V CA 2.096 64.347 62.300 -0.082 0.000 1.027 289 V CB -0.495 31.290 31.823 -0.064 0.000 0.646 289 V HN 0.391 nan 8.190 nan 0.000 0.447 290 S N 0.037 115.678 115.700 -0.098 0.000 2.365 290 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 290 S C 1.907 176.448 174.600 -0.098 0.000 1.039 290 S CA 1.728 59.876 58.200 -0.088 0.000 1.033 290 S CB -0.419 62.719 63.200 -0.103 0.000 0.887 290 S HN 0.460 nan 8.310 nan 0.000 0.447 291 L N 0.850 121.990 121.223 -0.138 0.000 2.056 291 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 291 L C 2.357 179.097 176.870 -0.217 0.000 1.078 291 L CA 0.804 55.517 54.840 -0.211 0.000 0.749 291 L CB -0.595 41.354 42.059 -0.183 0.000 0.901 291 L HN 0.202 nan 8.230 nan 0.000 0.433 292 V N -0.239 119.608 119.914 -0.111 0.000 2.343 292 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 292 V C 2.510 178.610 176.094 0.009 0.000 1.051 292 V CA 1.855 64.128 62.300 -0.044 0.000 1.036 292 V CB -0.571 31.238 31.823 -0.024 0.000 0.654 292 V HN 0.552 nan 8.190 nan 0.000 0.451 293 Q N 0.445 120.252 119.800 0.013 0.000 2.119 293 Q HA -0.258 4.082 4.340 -0.000 0.000 0.201 293 Q C 2.195 178.250 176.000 0.091 0.000 0.972 293 Q CA 2.198 58.050 55.803 0.082 0.000 0.847 293 Q CB -0.140 28.639 28.738 0.067 0.000 0.903 293 Q HN 0.794 nan 8.270 nan 0.000 0.433 294 E N -0.851 119.374 120.200 0.042 0.000 2.072 294 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 294 E C 1.479 178.231 176.600 0.254 0.000 0.985 294 E CA 1.112 57.575 56.400 0.105 0.000 0.801 294 E CB -0.016 29.757 29.700 0.122 0.000 0.750 294 E HN 0.631 nan 8.360 nan 0.000 0.452 295 H N -2.455 116.626 119.070 0.017 0.000 2.639 295 H HA 0.176 4.732 4.556 -0.000 0.000 0.267 295 H C 0.766 176.104 175.328 0.017 0.000 0.958 295 H CA 0.102 56.163 56.048 0.021 0.000 1.221 295 H CB 0.723 30.506 29.762 0.035 0.000 1.446 295 H HN 0.190 nan 8.280 nan 0.000 0.512 296 C N 1.220 120.607 119.300 0.145 0.000 2.849 296 C HA 0.097 4.557 4.460 -0.000 0.000 0.271 296 C C 1.731 176.730 174.990 0.015 0.000 1.519 296 C CA -0.772 58.292 59.018 0.076 0.000 1.783 296 C CB -1.876 25.930 27.740 0.110 0.000 2.869 296 C HN 0.481 nan 8.230 nan 0.000 0.527 297 F N 2.187 122.028 119.950 -0.182 0.000 2.095 297 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 297 F C 2.499 178.125 175.800 -0.290 0.000 1.104 297 F CA 1.927 59.759 58.000 -0.279 0.000 1.232 297 F CB -0.184 38.556 39.000 -0.433 0.000 0.987 297 F HN 0.417 nan 8.300 nan 0.000 0.475 298 H N -1.974 117.021 119.070 -0.126 0.000 2.502 298 H HA 0.016 4.572 4.556 -0.000 0.000 0.283 298 H C 1.669 176.936 175.328 -0.101 0.000 1.015 298 H CA 1.503 57.438 56.048 -0.188 0.000 1.298 298 H CB -0.806 28.897 29.762 -0.099 0.000 1.411 298 H HN 0.552 nan 8.280 nan 0.000 0.556 299 H N -0.328 118.764 119.070 0.038 0.000 2.547 299 H HA 0.050 4.606 4.556 -0.000 0.000 0.266 299 H C 0.234 175.537 175.328 -0.042 0.000 0.988 299 H CA -0.539 55.515 56.048 0.010 0.000 1.147 299 H CB 0.443 30.224 29.762 0.032 0.000 1.365 299 H HN -0.036 nan 8.280 nan 0.000 0.589 300 L N 2.334 123.549 121.223 -0.012 0.000 2.315 300 L HA 0.011 4.351 4.340 -0.000 0.000 0.283 300 L C 0.786 177.604 176.870 -0.086 0.000 1.089 300 L CA 0.130 54.930 54.840 -0.066 0.000 0.833 300 L CB 0.750 42.722 42.059 -0.145 0.000 1.170 300 L HN 0.112 nan 8.230 nan 0.000 0.442 301 E N 3.964 124.138 120.200 -0.044 0.000 2.479 301 E HA 0.366 4.716 4.350 -0.000 0.000 0.193 301 E C -0.051 176.522 176.600 -0.046 0.000 1.049 301 E CA 0.320 56.695 56.400 -0.042 0.000 0.870 301 E CB 0.514 30.201 29.700 -0.022 0.000 0.944 301 E HN 0.604 nan 8.360 nan 0.000 0.492 302 A N 1.194 123.984 122.820 -0.051 0.000 2.597 302 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 302 A C -2.870 174.690 177.584 -0.041 0.000 1.057 302 A CA -1.258 50.754 52.037 -0.041 0.000 0.674 302 A CB 0.629 19.612 19.000 -0.029 0.000 1.278 302 A HN -0.159 nan 8.150 nan 0.000 0.416 303 P HA 0.374 nan 4.420 nan 0.000 0.267 303 P C -0.488 176.798 177.300 -0.023 0.000 1.205 303 P CA 0.139 63.225 63.100 -0.023 0.000 0.765 303 P CB 0.079 31.770 31.700 -0.015 0.000 0.828 304 I N 2.756 123.313 120.570 -0.020 0.000 2.662 304 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 304 I C 1.254 177.351 176.117 -0.033 0.000 1.161 304 I CA 0.491 61.776 61.300 -0.025 0.000 1.415 304 I CB -0.015 37.972 38.000 -0.022 0.000 1.385 304 I HN 0.234 nan 8.210 nan 0.000 0.552 305 E N 7.266 127.441 120.200 -0.042 0.000 2.250 305 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 305 E C -0.468 176.086 176.600 -0.077 0.000 1.018 305 E CA -0.775 55.593 56.400 -0.054 0.000 0.873 305 E CB 1.756 31.423 29.700 -0.054 0.000 1.134 305 E HN 0.540 nan 8.360 nan 0.000 0.403 306 R N -0.948 119.492 120.500 -0.100 0.000 2.533 306 R HA 0.525 4.865 4.340 -0.000 0.000 0.288 306 R C -1.212 174.957 176.300 -0.219 0.000 1.039 306 R CA -0.773 55.234 56.100 -0.156 0.000 0.909 306 R CB 0.817 31.028 30.300 -0.149 0.000 1.195 306 R HN 0.071 nan 8.270 nan 0.000 0.438 307 V N 2.680 122.425 119.914 -0.282 0.000 2.313 307 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 307 V C 0.306 176.101 176.094 -0.499 0.000 1.017 307 V CA -0.312 61.778 62.300 -0.350 0.000 0.823 307 V CB 0.784 32.436 31.823 -0.284 0.000 1.010 307 V HN 1.047 nan 8.190 nan 0.000 0.443 308 T N 1.624 115.822 114.554 -0.592 0.000 2.742 308 T HA 0.756 5.106 4.350 -0.000 0.000 0.282 308 T C 0.354 174.586 174.700 -0.780 0.000 1.025 308 T CA -0.205 61.499 62.100 -0.660 0.000 1.020 308 T CB 1.636 70.106 68.868 -0.663 0.000 1.317 308 T HN 0.784 nan 8.240 nan 0.000 0.538 309 G N -0.594 107.824 108.800 -0.637 0.000 2.527 309 G HA2 0.448 4.408 3.960 -0.000 0.000 0.248 309 G HA3 0.448 4.408 3.960 -0.000 0.000 0.248 309 G C -0.513 173.921 174.900 -0.777 0.000 1.231 309 G CA -1.023 43.465 45.100 -1.020 0.000 0.838 309 G HN 0.672 nan 8.290 nan 0.000 0.570 310 W N -0.621 120.250 121.300 -0.714 0.000 2.079 310 W HA 0.180 4.840 4.660 -0.000 0.000 0.354 310 W C 0.415 176.966 176.519 0.053 0.000 1.302 310 W CA -0.743 56.473 57.345 -0.216 0.000 1.281 310 W CB 0.613 29.982 29.460 -0.152 0.000 1.165 310 W HN 0.305 nan 8.180 nan 0.000 0.603 311 D N 1.617 122.209 120.400 0.319 0.000 2.671 311 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 311 D C -0.274 176.160 176.300 0.224 0.000 1.102 311 D CA 0.713 54.850 54.000 0.228 0.000 1.044 311 D CB 0.095 40.988 40.800 0.155 0.000 1.113 311 D HN 0.156 nan 8.370 nan 0.000 0.480 312 T N 0.323 115.053 114.554 0.294 0.000 2.932 312 T HA 0.382 4.732 4.350 -0.000 0.000 0.318 312 T C -2.729 172.063 174.700 0.153 0.000 1.265 312 T CA -1.627 60.602 62.100 0.216 0.000 1.036 312 T CB 1.730 70.750 68.868 0.252 0.000 1.209 312 T HN -0.154 nan 8.240 nan 0.000 0.484 313 P HA 0.172 nan 4.420 nan 0.000 0.268 313 P C -1.166 176.095 177.300 -0.065 0.000 1.205 313 P CA -0.175 62.944 63.100 0.031 0.000 0.771 313 P CB 0.087 31.805 31.700 0.031 0.000 0.858 314 Y N 5.253 125.419 120.300 -0.224 0.000 2.677 314 Y HA 0.055 4.605 4.550 -0.000 0.000 0.335 314 Y C -1.651 174.110 175.900 -0.231 0.000 1.162 314 Y CA -1.144 56.703 58.100 -0.422 0.000 1.483 314 Y CB 0.047 38.303 38.460 -0.340 0.000 1.209 314 Y HN 0.351 nan 8.280 nan 0.000 0.528 315 P HA 0.092 nan 4.420 nan 0.000 0.278 315 P C -0.560 176.803 177.300 0.106 0.000 1.258 315 P CA 0.029 63.123 63.100 -0.010 0.000 0.811 315 P CB 1.687 33.358 31.700 -0.048 0.000 1.063 316 H N 1.459 120.556 119.070 0.044 0.000 2.284 316 H HA 0.163 4.719 4.556 -0.000 0.000 0.314 316 H C 1.978 177.380 175.328 0.124 0.000 1.058 316 H CA 1.984 58.083 56.048 0.084 0.000 1.394 316 H CB -0.632 29.164 29.762 0.057 0.000 1.431 316 H HN 0.361 nan 8.280 nan 0.000 0.537 317 A N 0.329 123.194 122.820 0.074 0.000 1.902 317 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 317 A C 1.804 179.403 177.584 0.025 0.000 1.181 317 A CA 1.710 53.773 52.037 0.042 0.000 0.623 317 A CB -0.484 18.588 19.000 0.119 0.000 0.818 317 A HN 0.602 nan 8.150 nan 0.000 0.443 318 Q N -0.198 119.609 119.800 0.013 0.000 2.259 318 Q HA 0.168 4.508 4.340 -0.000 0.000 0.228 318 Q C 1.149 177.104 176.000 -0.074 0.000 0.909 318 Q CA 0.546 56.359 55.803 0.017 0.000 0.948 318 Q CB 0.061 28.829 28.738 0.050 0.000 1.041 318 Q HN 0.757 nan 8.270 nan 0.000 0.445 319 E N 0.044 120.069 120.200 -0.292 0.000 2.065 319 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 319 E C 0.464 176.724 176.600 -0.566 0.000 1.016 319 E CA 1.895 57.909 56.400 -0.644 0.000 0.818 319 E CB -0.106 28.729 29.700 -1.441 0.000 0.749 319 E HN 0.629 nan 8.360 nan 0.000 0.453 320 W N -0.498 120.774 121.300 -0.047 0.000 2.905 320 W HA 0.341 5.001 4.660 -0.000 0.000 0.251 320 W C 2.169 178.785 176.519 0.162 0.000 1.305 320 W CA 0.133 57.492 57.345 0.024 0.000 1.465 320 W CB 0.007 29.378 29.460 -0.149 0.000 1.122 320 W HN 0.157 nan 8.180 nan 0.000 0.659 321 A N -0.439 122.558 122.820 0.295 0.000 1.968 321 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 321 A C 1.565 179.381 177.584 0.386 0.000 1.169 321 A CA 1.107 53.323 52.037 0.298 0.000 0.638 321 A CB -0.841 18.284 19.000 0.208 0.000 0.812 321 A HN 0.439 nan 8.150 nan 0.000 0.446 322 Y N -0.929 119.464 120.300 0.154 0.000 2.163 322 Y HA 0.173 4.723 4.550 -0.000 0.000 0.288 322 Y C 0.704 176.583 175.900 -0.034 0.000 1.112 322 Y CA 0.452 58.597 58.100 0.075 0.000 1.104 322 Y CB -0.387 37.897 38.460 -0.292 0.000 1.016 322 Y HN 0.201 nan 8.280 nan 0.000 0.497 323 F N 5.059 125.068 119.950 0.100 0.000 2.612 323 F HA 0.099 4.626 4.527 -0.000 0.000 0.389 323 F C -2.049 173.754 175.800 0.005 0.000 1.055 323 F CA -2.296 55.777 58.000 0.122 0.000 1.232 323 F CB 0.259 39.433 39.000 0.291 0.000 1.044 323 F HN 0.044 nan 8.300 nan 0.000 0.560 324 P HA 0.136 nan 4.420 nan 0.000 0.267 324 P C -0.030 177.090 177.300 -0.299 0.000 1.328 324 P CA 0.087 62.889 63.100 -0.496 0.000 0.990 324 P CB 0.241 31.567 31.700 -0.623 0.000 1.168 325 G N 4.423 113.257 108.800 0.056 0.000 2.537 325 G HA2 0.336 4.296 3.960 -0.000 0.000 0.297 325 G HA3 0.336 4.296 3.960 -0.000 0.000 0.297 325 G C -1.725 173.174 174.900 -0.001 0.000 1.310 325 G CA -1.636 43.570 45.100 0.177 0.000 1.027 325 G HN 0.120 nan 8.290 nan 0.000 0.505 326 P HA -0.099 nan 4.420 nan 0.000 0.221 326 P C 2.043 179.325 177.300 -0.030 0.000 1.145 326 P CA 1.803 64.837 63.100 -0.112 0.000 0.795 326 P CB 0.145 31.678 31.700 -0.279 0.000 0.775 327 S N -0.227 115.483 115.700 0.016 0.000 2.345 327 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 327 S C 2.126 176.735 174.600 0.016 0.000 1.031 327 S CA 0.760 58.984 58.200 0.040 0.000 0.984 327 S CB -0.990 62.256 63.200 0.077 0.000 0.874 327 S HN 0.024 nan 8.310 nan 0.000 0.451 328 R N 0.658 121.162 120.500 0.006 0.000 2.148 328 R HA 0.080 4.420 4.340 -0.000 0.000 0.223 328 R C 1.952 178.206 176.300 -0.078 0.000 1.088 328 R CA 0.849 56.932 56.100 -0.028 0.000 0.985 328 R CB -0.314 29.953 30.300 -0.054 0.000 0.880 328 R HN 0.375 nan 8.270 nan 0.000 0.451 329 V N -0.706 119.155 119.914 -0.089 0.000 2.346 329 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 329 V C 2.286 178.341 176.094 -0.065 0.000 1.037 329 V CA 1.880 64.119 62.300 -0.102 0.000 1.029 329 V CB -0.646 31.110 31.823 -0.112 0.000 0.663 329 V HN 0.565 nan 8.190 nan 0.000 0.454 330 G N -0.011 108.764 108.800 -0.043 0.000 2.440 330 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 330 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 330 G C 1.770 176.658 174.900 -0.020 0.000 1.154 330 G CA 1.133 46.218 45.100 -0.025 0.000 0.767 330 G HN 0.590 nan 8.290 nan 0.000 0.552 331 A N 1.167 123.977 122.820 -0.016 0.000 1.908 331 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 331 A C 2.801 180.374 177.584 -0.019 0.000 1.181 331 A CA 2.334 54.365 52.037 -0.009 0.000 0.627 331 A CB -0.751 18.250 19.000 0.002 0.000 0.818 331 A HN 0.820 nan 8.150 nan 0.000 0.445 332 A N -0.491 122.308 122.820 -0.035 0.000 1.969 332 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 332 A C 2.111 179.672 177.584 -0.038 0.000 1.169 332 A CA 1.280 53.291 52.037 -0.043 0.000 0.635 332 A CB -0.516 18.442 19.000 -0.069 0.000 0.810 332 A HN 0.472 nan 8.150 nan 0.000 0.445 333 L N -0.876 120.325 121.223 -0.037 0.000 2.131 333 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 333 L C 2.536 179.392 176.870 -0.022 0.000 1.092 333 L CA 1.546 56.368 54.840 -0.031 0.000 0.759 333 L CB -0.354 41.687 42.059 -0.029 0.000 0.903 333 L HN 0.353 nan 8.230 nan 0.000 0.435 334 K N 0.054 120.444 120.400 -0.018 0.000 2.062 334 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 334 K C 2.156 178.748 176.600 -0.013 0.000 1.051 334 K CA 0.983 57.262 56.287 -0.013 0.000 0.941 334 K CB -0.047 32.448 32.500 -0.008 0.000 0.719 334 K HN 0.103 nan 8.250 nan 0.000 0.440 335 K N 1.270 121.661 120.400 -0.015 0.000 2.103 335 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 335 K C 1.983 178.573 176.600 -0.016 0.000 1.048 335 K CA 1.693 57.972 56.287 -0.014 0.000 0.930 335 K CB -0.026 32.466 32.500 -0.014 0.000 0.716 335 K HN 0.116 nan 8.250 nan 0.000 0.444 336 V N -2.299 117.603 119.914 -0.020 0.000 2.453 336 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 336 V C 2.143 178.226 176.094 -0.018 0.000 1.048 336 V CA 1.358 63.646 62.300 -0.021 0.000 1.049 336 V CB -0.474 31.334 31.823 -0.025 0.000 0.672 336 V HN 0.133 nan 8.190 nan 0.000 0.457 337 M N 0.109 119.700 119.600 -0.016 0.000 2.691 337 M HA 0.274 4.754 4.480 -0.000 0.000 0.227 337 M C 0.607 176.900 176.300 -0.012 0.000 1.120 337 M CA 0.057 55.349 55.300 -0.014 0.000 1.034 337 M CB -1.812 30.780 32.600 -0.013 0.000 1.675 337 M HN 0.663 nan 8.290 nan 0.000 0.514 338 E N -0.751 119.441 120.200 -0.012 0.000 2.231 338 E HA 0.529 4.879 4.350 -0.000 0.000 0.277 338 E C -0.485 176.108 176.600 -0.011 0.000 0.999 338 E CA -0.482 55.912 56.400 -0.010 0.000 0.827 338 E CB 2.029 31.724 29.700 -0.009 0.000 1.101 338 E HN 0.192 nan 8.360 nan 0.000 0.393 339 V N 0.000 119.908 119.914 -0.010 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 339 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556