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 3g4h_1_B DATA FIRST_RESID 3 DATA SEQUENCE SIKIECVLPE NCRCGESPVW EEVSNSLLFV DIPAKKVCRW DSFTKQVQRV DATA SEQUENCE TMDAPVSSVA LRQSGGYVAT IGTKFCALNW KEQSAVVLAT VDNDKKNNRF DATA SEQUENCE NDGKVDPAGR YFAGTMAEET APAVLERHQG ALYSLFPDHH VKKYFDQVDI DATA SEQUENCE SNGLDWSLDH KIFYYIDSLS YSVDAFDYDL QTGQISNRRS VYKLEKEEQI DATA SEQUENCE PDGMCIDAEG KLWVACYNGG RVIRLDPVTG KRLQTVKLPV DKTTSCCFGG DATA SEQUENCE KNYSEMYVTC ARDGMDPEGL LRQPEAGGIF KITGLGVKGI APYSYAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 I N 2.561 123.124 120.570 -0.012 0.000 2.342 4 I HA 0.519 4.705 4.170 0.027 0.000 0.291 4 I C 0.006 176.103 176.117 -0.034 0.000 1.010 4 I CA 0.191 61.475 61.300 -0.027 0.000 1.308 4 I CB 1.204 39.191 38.000 -0.022 0.000 1.400 4 I HN 0.480 nan 8.210 nan 0.000 0.488 5 K N 7.078 127.449 120.400 -0.049 0.000 2.376 5 K HA 0.685 5.022 4.320 0.027 0.000 0.257 5 K C -1.457 175.109 176.600 -0.057 0.000 0.939 5 K CA -0.488 55.772 56.287 -0.044 0.000 0.809 5 K CB 1.104 33.580 32.500 -0.041 0.000 1.121 5 K HN 0.481 nan 8.250 nan 0.000 0.425 6 I N 2.907 123.459 120.570 -0.030 0.000 2.404 6 I HA 0.341 4.527 4.170 0.027 0.000 0.293 6 I C -0.573 175.562 176.117 0.031 0.000 0.992 6 I CA -0.535 60.768 61.300 0.004 0.000 1.149 6 I CB 1.909 39.928 38.000 0.030 0.000 1.315 6 I HN 0.627 nan 8.210 nan 0.000 0.446 7 E N 5.022 125.227 120.200 0.009 0.000 2.292 7 E HA 0.303 4.670 4.350 0.027 0.000 0.272 7 E C -1.560 174.911 176.600 -0.216 0.000 0.881 7 E CA -0.743 55.624 56.400 -0.055 0.000 0.754 7 E CB 2.166 31.821 29.700 -0.074 0.000 1.201 7 E HN 0.729 nan 8.360 nan 0.000 0.425 8 C N 6.652 125.715 119.300 -0.395 0.000 2.218 8 C HA 0.203 4.680 4.460 0.027 0.000 0.353 8 C C 1.801 176.505 174.990 -0.476 0.000 1.070 8 C CA -0.238 58.265 59.018 -0.859 0.000 1.497 8 C CB -1.612 25.574 27.740 -0.923 0.000 1.951 8 C HN 0.650 nan 8.230 nan 0.000 0.493 9 V N 3.930 123.572 119.914 -0.453 0.000 2.759 9 V HA 0.115 4.252 4.120 0.027 0.000 0.256 9 V C 0.439 176.320 176.094 -0.355 0.000 1.080 9 V CA 1.363 63.478 62.300 -0.309 0.000 1.101 9 V CB -0.649 30.956 31.823 -0.364 0.000 0.698 9 V HN 0.702 nan 8.190 nan 0.000 0.477 10 L N 0.688 121.620 121.223 -0.485 0.000 2.661 10 L HA 0.604 4.961 4.340 0.027 0.000 0.263 10 L C -2.996 173.694 176.870 -0.299 0.000 0.956 10 L CA -1.309 53.331 54.840 -0.335 0.000 0.918 10 L CB 1.954 43.745 42.059 -0.448 0.000 1.280 10 L HN -0.087 nan 8.230 nan 0.000 0.416 11 P HA 0.155 nan 4.420 nan 0.000 0.228 11 P C 0.448 177.717 177.300 -0.052 0.000 1.748 11 P CA 0.016 63.040 63.100 -0.127 0.000 0.909 11 P CB 0.435 32.086 31.700 -0.081 0.000 1.882 12 E N 1.869 122.037 120.200 -0.054 0.000 2.209 12 E HA -0.198 4.168 4.350 0.027 0.000 0.196 12 E C 0.351 176.979 176.600 0.046 0.000 0.993 12 E CA 0.570 56.987 56.400 0.029 0.000 0.819 12 E CB -0.865 28.872 29.700 0.061 0.000 0.745 12 E HN 0.090 nan 8.360 nan 0.000 0.477 13 N N -0.331 118.384 118.700 0.025 0.000 2.699 13 N HA -0.217 4.540 4.740 0.027 0.000 0.256 13 N C -0.929 174.621 175.510 0.066 0.000 0.993 13 N CA 0.986 54.062 53.050 0.043 0.000 0.759 13 N CB -2.393 36.117 38.487 0.038 0.000 0.906 13 N HN 0.199 nan 8.380 nan 0.000 0.541 14 C N 0.455 119.804 119.300 0.082 0.000 2.642 14 C HA 0.061 4.537 4.460 0.027 0.000 0.420 14 C C 2.324 177.370 174.990 0.094 0.000 1.349 14 C CA -0.511 58.575 59.018 0.113 0.000 1.821 14 C CB 0.157 27.984 27.740 0.144 0.000 2.637 14 C HN 0.470 nan 8.230 nan 0.000 0.605 15 R N 1.212 121.766 120.500 0.090 0.000 2.097 15 R HA -0.153 4.203 4.340 0.027 0.000 0.236 15 R C 0.844 177.201 176.300 0.096 0.000 1.135 15 R CA 1.648 57.796 56.100 0.080 0.000 0.934 15 R CB -0.144 30.197 30.300 0.068 0.000 0.846 15 R HN 0.758 nan 8.270 nan 0.000 0.431 16 C N 1.098 120.462 119.300 0.106 0.000 3.078 16 C HA 0.482 4.958 4.460 0.027 0.000 0.320 16 C C 0.143 175.217 174.990 0.140 0.000 1.039 16 C CA -0.959 58.132 59.018 0.122 0.000 1.386 16 C CB 0.239 28.042 27.740 0.105 0.000 1.836 16 C HN 0.524 nan 8.230 nan 0.000 0.514 17 G N 4.133 113.024 108.800 0.151 0.000 2.380 17 G HA2 0.569 4.546 3.960 0.027 0.000 0.262 17 G HA3 0.569 4.546 3.960 0.027 0.000 0.262 17 G C -0.516 174.484 174.900 0.166 0.000 1.243 17 G CA 0.356 45.573 45.100 0.195 0.000 0.865 17 G HN 0.772 nan 8.290 nan 0.000 0.513 18 E N 0.204 120.532 120.200 0.213 0.000 2.456 18 E HA 0.401 4.767 4.350 0.027 0.000 0.278 18 E C 0.049 176.768 176.600 0.198 0.000 1.034 18 E CA -0.640 55.860 56.400 0.167 0.000 0.846 18 E CB 1.667 31.448 29.700 0.136 0.000 1.460 18 E HN 0.568 nan 8.360 nan 0.000 0.463 19 S N 0.879 116.676 115.700 0.162 0.000 3.631 19 S HA -0.101 4.386 4.470 0.027 0.000 0.366 19 S C -2.403 172.313 174.600 0.193 0.000 0.993 19 S CA 0.317 58.619 58.200 0.171 0.000 1.167 19 S CB -0.966 62.330 63.200 0.161 0.000 0.909 19 S HN 0.230 nan 8.310 nan 0.000 0.478 20 P HA 0.327 nan 4.420 nan 0.000 0.267 20 P C -0.503 176.910 177.300 0.189 0.000 1.205 20 P CA -0.045 63.174 63.100 0.198 0.000 0.765 20 P CB 1.093 32.879 31.700 0.142 0.000 0.828 21 V N 4.914 124.937 119.914 0.182 0.000 2.569 21 V HA 0.206 4.342 4.120 0.027 0.000 0.301 21 V C -0.202 176.014 176.094 0.203 0.000 1.044 21 V CA -0.744 61.660 62.300 0.174 0.000 0.874 21 V CB 2.214 34.095 31.823 0.098 0.000 1.002 21 V HN 0.679 nan 8.190 nan 0.000 0.424 22 W N 5.208 126.553 121.300 0.076 0.000 2.529 22 W HA 0.262 4.938 4.660 0.026 0.000 0.319 22 W C 0.259 176.819 176.519 0.069 0.000 1.362 22 W CA -0.069 57.313 57.345 0.062 0.000 1.348 22 W CB 0.761 30.318 29.460 0.162 0.000 1.403 22 W HN 0.777 nan 8.180 nan 0.000 0.519 23 E N 4.649 124.568 120.200 -0.469 0.000 1.963 23 E HA -0.041 4.325 4.350 0.027 0.000 0.274 23 E C 1.235 177.413 176.600 -0.703 0.000 1.061 23 E CA -0.046 56.101 56.400 -0.422 0.000 0.847 23 E CB 0.642 30.146 29.700 -0.327 0.000 1.083 23 E HN 0.681 nan 8.360 nan 0.000 0.402 24 E N 3.317 123.335 120.200 -0.302 0.000 2.285 24 E HA -0.135 4.232 4.350 0.027 0.000 0.194 24 E C 1.519 178.034 176.600 -0.142 0.000 0.997 24 E CA 1.071 57.395 56.400 -0.128 0.000 0.845 24 E CB -0.046 29.804 29.700 0.250 0.000 0.782 24 E HN 0.441 nan 8.360 nan 0.000 0.491 25 V N 0.053 119.881 119.914 -0.144 0.000 2.970 25 V HA -0.058 4.079 4.120 0.027 0.000 0.260 25 V C 2.004 177.970 176.094 -0.214 0.000 1.100 25 V CA 1.490 63.707 62.300 -0.138 0.000 1.122 25 V CB -0.260 31.503 31.823 -0.099 0.000 0.721 25 V HN 0.388 nan 8.190 nan 0.000 0.483 26 S N -1.128 114.384 115.700 -0.314 0.000 2.603 26 S HA 0.232 4.719 4.470 0.027 0.000 0.232 26 S C 0.533 174.824 174.600 -0.513 0.000 1.016 26 S CA 0.247 58.234 58.200 -0.355 0.000 0.976 26 S CB -0.834 62.170 63.200 -0.326 0.000 0.921 26 S HN 0.666 nan 8.310 nan 0.000 0.516 27 N N 0.894 119.236 118.700 -0.597 0.000 2.740 27 N HA -0.140 4.616 4.740 0.027 0.000 0.248 27 N C -0.979 173.925 175.510 -1.010 0.000 1.062 27 N CA 0.884 53.510 53.050 -0.707 0.000 0.704 27 N CB -1.516 36.584 38.487 -0.646 0.000 0.968 27 N HN 0.373 nan 8.380 nan 0.000 0.547 28 S N -0.057 114.907 115.700 -1.227 0.000 2.566 28 S HA 0.645 5.132 4.470 0.027 0.000 0.298 28 S C -0.601 173.432 174.600 -0.945 0.000 1.083 28 S CA -0.760 56.924 58.200 -0.861 0.000 0.978 28 S CB 2.060 64.933 63.200 -0.546 0.000 1.073 28 S HN 0.289 nan 8.310 nan 0.000 0.491 29 L N 3.507 124.576 121.223 -0.257 0.000 2.265 29 L HA 0.536 4.892 4.340 0.027 0.000 0.289 29 L C -1.337 175.616 176.870 0.139 0.000 1.033 29 L CA -0.282 54.572 54.840 0.023 0.000 0.814 29 L CB 0.180 42.331 42.059 0.153 0.000 1.203 29 L HN 0.527 nan 8.230 nan 0.000 0.423 30 L N 6.860 128.081 121.223 -0.003 0.000 2.349 30 L HA 0.509 4.865 4.340 0.027 0.000 0.275 30 L C -0.192 176.799 176.870 0.203 0.000 1.115 30 L CA 0.317 55.117 54.840 -0.066 0.000 0.820 30 L CB 0.427 42.312 42.059 -0.291 0.000 1.135 30 L HN 0.672 nan 8.230 nan 0.000 0.445 31 F N 1.131 121.057 119.950 -0.041 0.000 2.923 31 F HA 0.879 5.422 4.527 0.026 0.000 0.323 31 F C -0.841 174.974 175.800 0.025 0.000 1.189 31 F CA -1.368 56.637 58.000 0.009 0.000 0.930 31 F CB 1.179 40.194 39.000 0.025 0.000 1.414 31 F HN 0.217 nan 8.300 nan 0.000 0.496 32 V N -1.320 118.693 119.914 0.164 0.000 3.001 32 V HA 0.710 4.846 4.120 0.027 0.000 0.314 32 V C -1.827 174.379 176.094 0.187 0.000 1.099 32 V CA -0.492 61.849 62.300 0.067 0.000 0.989 32 V CB 1.837 33.703 31.823 0.072 0.000 1.040 32 V HN 0.911 nan 8.190 nan 0.000 0.434 33 D N 1.499 121.962 120.400 0.104 0.000 2.438 33 D HA 0.465 5.121 4.640 0.027 0.000 0.257 33 D C 0.977 177.325 176.300 0.080 0.000 1.148 33 D CA -0.427 53.650 54.000 0.129 0.000 0.902 33 D CB 1.034 41.906 40.800 0.120 0.000 1.062 33 D HN 0.569 nan 8.370 nan 0.000 0.518 34 I N 3.739 124.358 120.570 0.083 0.000 2.127 34 I HA -0.128 4.058 4.170 0.027 0.000 0.241 34 I C -0.517 175.628 176.117 0.045 0.000 1.075 34 I CA 0.834 62.170 61.300 0.061 0.000 1.334 34 I CB -1.204 36.830 38.000 0.057 0.000 1.040 34 I HN 0.359 nan 8.210 nan 0.000 0.405 35 P HA -0.066 nan 4.420 nan 0.000 0.225 35 P C 1.176 178.494 177.300 0.031 0.000 1.156 35 P CA 1.425 64.546 63.100 0.035 0.000 0.787 35 P CB 0.057 31.779 31.700 0.037 0.000 0.802 36 A N 0.608 123.450 122.820 0.037 0.000 2.239 36 A HA -0.020 4.316 4.320 0.027 0.000 0.209 36 A C 0.953 178.546 177.584 0.015 0.000 1.171 36 A CA 0.340 52.393 52.037 0.027 0.000 0.768 36 A CB -1.080 17.941 19.000 0.036 0.000 0.790 36 A HN 0.169 nan 8.150 nan 0.000 0.478 37 K N -0.792 119.619 120.400 0.018 0.000 3.077 37 K HA -0.185 4.152 4.320 0.027 0.000 0.264 37 K C -0.721 175.875 176.600 -0.007 0.000 1.008 37 K CA 1.148 57.440 56.287 0.009 0.000 0.740 37 K CB -1.574 30.928 32.500 0.004 0.000 1.273 37 K HN 0.578 nan 8.250 nan 0.000 0.477 38 K N 0.965 121.360 120.400 -0.009 0.000 2.274 38 K HA 0.396 4.732 4.320 0.027 0.000 0.262 38 K C -0.125 176.441 176.600 -0.056 0.000 0.961 38 K CA -0.804 55.459 56.287 -0.040 0.000 0.833 38 K CB 2.193 34.669 32.500 -0.040 0.000 1.102 38 K HN -0.101 nan 8.250 nan 0.000 0.436 39 V N 3.210 123.088 119.914 -0.060 0.000 2.498 39 V HA 0.220 4.356 4.120 0.027 0.000 0.279 39 V C -0.024 176.034 176.094 -0.060 0.000 1.048 39 V CA -0.621 61.652 62.300 -0.045 0.000 0.967 39 V CB 0.935 32.792 31.823 0.057 0.000 0.988 39 V HN 0.868 nan 8.190 nan 0.000 0.473 40 C N 4.693 123.815 119.300 -0.296 0.000 2.614 40 C HA 0.810 5.286 4.460 0.027 0.000 0.320 40 C C 0.106 174.786 174.990 -0.518 0.000 1.200 40 C CA -0.932 57.768 59.018 -0.531 0.000 1.700 40 C CB 1.704 28.665 27.740 -1.298 0.000 2.275 40 C HN 0.974 nan 8.230 nan 0.000 0.492 41 R N 0.828 121.174 120.500 -0.257 0.000 2.531 41 R HA 0.338 4.695 4.340 0.027 0.000 0.293 41 R C -2.057 174.299 176.300 0.093 0.000 1.124 41 R CA -0.270 55.722 56.100 -0.180 0.000 0.945 41 R CB 0.963 31.016 30.300 -0.411 0.000 1.195 41 R HN 0.882 nan 8.270 nan 0.000 0.433 42 W N 5.905 127.230 121.300 0.042 0.000 2.433 42 W HA 0.309 4.985 4.660 0.027 0.000 0.315 42 W C -0.731 175.760 176.519 -0.047 0.000 1.087 42 W CA -0.559 56.834 57.345 0.080 0.000 1.205 42 W CB 1.278 30.857 29.460 0.199 0.000 1.288 42 W HN 0.416 nan 8.180 nan 0.000 0.504 43 D N 3.552 123.653 120.400 -0.498 0.000 2.316 43 D HA 0.007 4.663 4.640 0.027 0.000 0.245 43 D C 1.225 176.860 176.300 -1.108 0.000 1.171 43 D CA 0.298 53.936 54.000 -0.604 0.000 0.856 43 D CB 1.530 42.125 40.800 -0.342 0.000 1.090 43 D HN 0.549 nan 8.370 nan 0.000 0.476 44 S N 3.211 118.309 115.700 -1.004 0.000 2.489 44 S HA -0.081 4.405 4.470 0.027 0.000 0.228 44 S C 1.506 176.055 174.600 -0.086 0.000 0.995 44 S CA 0.243 57.825 58.200 -1.030 0.000 0.934 44 S CB -0.131 62.999 63.200 -0.116 0.000 0.771 44 S HN 0.375 nan 8.310 nan 0.000 0.522 45 F N 3.012 122.733 119.950 -0.380 0.000 2.222 45 F HA 0.142 4.685 4.527 0.028 0.000 0.285 45 F C 3.053 178.744 175.800 -0.183 0.000 1.068 45 F CA 0.950 58.827 58.000 -0.205 0.000 1.265 45 F CB -1.499 37.415 39.000 -0.143 0.000 1.087 45 F HN 0.384 nan 8.300 nan 0.000 0.511 46 T N -2.269 112.285 114.554 0.001 0.000 2.962 46 T HA -0.108 4.259 4.350 0.027 0.000 0.270 46 T C 1.028 175.687 174.700 -0.068 0.000 1.088 46 T CA 1.145 63.219 62.100 -0.043 0.000 1.127 46 T CB -0.209 68.634 68.868 -0.043 0.000 0.883 46 T HN 0.255 nan 8.240 nan 0.000 0.493 47 K N -0.416 119.871 120.400 -0.188 0.000 3.512 47 K HA -0.116 4.220 4.320 0.027 0.000 0.309 47 K C -0.492 176.128 176.600 0.033 0.000 1.350 47 K CA 0.750 56.974 56.287 -0.105 0.000 0.960 47 K CB -1.588 30.976 32.500 0.106 0.000 1.290 47 K HN 0.536 nan 8.250 nan 0.000 0.454 48 Q N 0.813 120.588 119.800 -0.042 0.000 2.235 48 Q HA 0.453 4.809 4.340 0.027 0.000 0.250 48 Q C -0.077 175.992 176.000 0.114 0.000 0.909 48 Q CA -0.373 55.469 55.803 0.064 0.000 0.910 48 Q CB 2.296 31.055 28.738 0.034 0.000 1.223 48 Q HN 0.104 nan 8.270 nan 0.000 0.432 49 V N 2.730 122.767 119.914 0.204 0.000 2.384 49 V HA 0.281 4.418 4.120 0.027 0.000 0.287 49 V C -0.864 175.323 176.094 0.153 0.000 1.020 49 V CA -0.372 62.071 62.300 0.239 0.000 0.850 49 V CB 1.552 33.585 31.823 0.350 0.000 0.987 49 V HN 0.735 nan 8.190 nan 0.000 0.436 50 Q N 6.075 125.967 119.800 0.155 0.000 2.222 50 Q HA 0.712 5.069 4.340 0.027 0.000 0.252 50 Q C -0.920 175.194 176.000 0.191 0.000 0.926 50 Q CA -0.549 55.364 55.803 0.183 0.000 0.899 50 Q CB 1.952 30.895 28.738 0.341 0.000 1.250 50 Q HN 0.747 nan 8.270 nan 0.000 0.441 51 R N 0.548 121.090 120.500 0.070 0.000 2.604 51 R HA 0.566 4.922 4.340 0.027 0.000 0.281 51 R C -1.460 174.719 176.300 -0.203 0.000 1.020 51 R CA -0.759 55.322 56.100 -0.031 0.000 0.899 51 R CB 1.591 31.868 30.300 -0.038 0.000 1.205 51 R HN 0.280 nan 8.270 nan 0.000 0.450 52 V N 1.769 121.483 119.914 -0.334 0.000 2.459 52 V HA 0.341 4.478 4.120 0.027 0.000 0.295 52 V C 0.063 176.043 176.094 -0.190 0.000 1.029 52 V CA -0.597 61.477 62.300 -0.376 0.000 0.874 52 V CB 2.054 33.502 31.823 -0.625 0.000 0.985 52 V HN 0.733 nan 8.190 nan 0.000 0.438 53 T N 6.856 121.323 114.554 -0.145 0.000 2.727 53 T HA 0.439 4.805 4.350 0.027 0.000 0.298 53 T C 0.172 174.830 174.700 -0.070 0.000 0.942 53 T CA -0.396 61.653 62.100 -0.084 0.000 0.997 53 T CB 0.312 69.142 68.868 -0.063 0.000 0.917 53 T HN 0.353 nan 8.240 nan 0.000 0.487 54 M N 2.610 122.182 119.600 -0.046 0.000 2.245 54 M HA 0.305 4.801 4.480 0.027 0.000 0.292 54 M C 1.112 177.402 176.300 -0.016 0.000 1.176 54 M CA -1.014 54.270 55.300 -0.026 0.000 1.035 54 M CB 0.444 33.040 32.600 -0.007 0.000 1.440 54 M HN 0.503 nan 8.290 nan 0.000 0.494 55 D N -0.797 119.598 120.400 -0.008 0.000 2.349 55 D HA 0.382 5.039 4.640 0.027 0.000 0.214 55 D C -0.032 176.268 176.300 0.001 0.000 1.063 55 D CA 0.075 54.072 54.000 -0.005 0.000 0.847 55 D CB 0.048 40.846 40.800 -0.004 0.000 0.933 55 D HN 0.480 nan 8.370 nan 0.000 0.513 56 A N 0.177 123.000 122.820 0.006 0.000 2.587 56 A HA 0.623 4.960 4.320 0.027 0.000 0.293 56 A C -2.929 174.664 177.584 0.016 0.000 1.087 56 A CA -1.742 50.301 52.037 0.010 0.000 0.692 56 A CB 1.070 20.077 19.000 0.011 0.000 1.291 56 A HN -0.199 nan 8.150 nan 0.000 0.407 57 P HA 0.200 nan 4.420 nan 0.000 0.263 57 P C -0.645 176.678 177.300 0.038 0.000 1.175 57 P CA 0.282 63.398 63.100 0.027 0.000 0.761 57 P CB 0.372 32.088 31.700 0.027 0.000 0.794 58 V N 2.266 122.203 119.914 0.039 0.000 2.347 58 V HA 0.241 4.377 4.120 0.027 0.000 0.280 58 V C 1.177 177.308 176.094 0.061 0.000 1.021 58 V CA 0.051 62.380 62.300 0.047 0.000 0.847 58 V CB 0.983 32.827 31.823 0.036 0.000 0.990 58 V HN 0.647 nan 8.190 nan 0.000 0.444 59 S N 1.922 117.665 115.700 0.073 0.000 2.512 59 S HA 0.267 4.753 4.470 0.027 0.000 0.216 59 S C 0.654 175.314 174.600 0.101 0.000 1.006 59 S CA 0.354 58.606 58.200 0.087 0.000 0.915 59 S CB 0.238 63.500 63.200 0.103 0.000 0.824 59 S HN 1.152 nan 8.310 nan 0.000 0.497 60 S N -0.558 115.202 115.700 0.101 0.000 2.588 60 S HA 0.757 5.243 4.470 0.027 0.000 0.269 60 S C -1.446 173.250 174.600 0.160 0.000 1.157 60 S CA -0.429 57.860 58.200 0.149 0.000 0.824 60 S CB 1.525 64.851 63.200 0.210 0.000 1.126 60 S HN 0.793 nan 8.310 nan 0.000 0.464 61 V N 0.047 120.049 119.914 0.147 0.000 3.012 61 V HA 0.949 5.085 4.120 0.027 0.000 0.307 61 V C -0.904 175.199 176.094 0.016 0.000 1.166 61 V CA 0.179 62.528 62.300 0.082 0.000 0.974 61 V CB 1.674 33.490 31.823 -0.010 0.000 1.040 61 V HN 1.996 nan 8.190 nan 0.000 0.428 62 A N 5.053 127.834 122.820 -0.064 0.000 2.587 62 A HA 0.855 5.192 4.320 0.027 0.000 0.293 62 A C -1.292 176.312 177.584 0.034 0.000 1.087 62 A CA -0.813 51.144 52.037 -0.133 0.000 0.692 62 A CB 1.560 20.217 19.000 -0.572 0.000 1.291 62 A HN 0.953 nan 8.150 nan 0.000 0.407 63 L N 0.775 122.035 121.223 0.062 0.000 2.452 63 L HA 0.462 4.818 4.340 0.027 0.000 0.267 63 L C 0.846 177.735 176.870 0.031 0.000 1.188 63 L CA -0.180 54.719 54.840 0.098 0.000 0.821 63 L CB 0.454 42.546 42.059 0.055 0.000 1.102 63 L HN 0.766 nan 8.230 nan 0.000 0.470 64 R N 1.360 121.849 120.500 -0.019 0.000 2.337 64 R HA 0.110 4.466 4.340 0.027 0.000 0.319 64 R C 0.614 176.890 176.300 -0.041 0.000 0.954 64 R CA -0.541 55.570 56.100 0.019 0.000 0.840 64 R CB 1.369 31.692 30.300 0.038 0.000 1.164 64 R HN 0.650 nan 8.270 nan 0.000 0.472 65 Q N 1.814 121.589 119.800 -0.041 0.000 2.142 65 Q HA -0.250 4.106 4.340 0.027 0.000 0.213 65 Q C 1.191 177.150 176.000 -0.069 0.000 1.004 65 Q CA 2.954 58.719 55.803 -0.063 0.000 0.883 65 Q CB 0.013 28.701 28.738 -0.084 0.000 0.939 65 Q HN 0.730 nan 8.270 nan 0.000 0.413 66 S N -1.944 113.715 115.700 -0.068 0.000 2.562 66 S HA 0.389 4.876 4.470 0.027 0.000 0.221 66 S C 0.595 175.154 174.600 -0.068 0.000 0.975 66 S CA 0.121 58.286 58.200 -0.059 0.000 0.918 66 S CB 0.301 63.474 63.200 -0.045 0.000 0.772 66 S HN 0.698 nan 8.310 nan 0.000 0.531 67 G N -0.836 107.905 108.800 -0.097 0.000 2.453 67 G HA2 0.505 4.482 3.960 0.027 0.000 0.665 67 G HA3 0.505 4.482 3.960 0.027 0.000 0.665 67 G C 0.095 174.868 174.900 -0.211 0.000 1.411 67 G CA -0.488 44.524 45.100 -0.147 0.000 0.889 67 G HN 1.532 nan 8.290 nan 0.000 0.651 68 G N 0.120 108.687 108.800 -0.389 0.000 2.562 68 G HA2 0.220 4.196 3.960 0.027 0.000 0.250 68 G HA3 0.220 4.196 3.960 0.027 0.000 0.250 68 G C -0.293 174.109 174.900 -0.831 0.000 1.269 68 G CA 0.753 45.502 45.100 -0.586 0.000 0.919 68 G HN 1.916 nan 8.290 nan 0.000 0.574 69 Y N -1.143 119.187 120.300 0.050 0.000 2.602 69 Y HA 0.654 5.220 4.550 0.027 0.000 0.342 69 Y C 0.773 176.695 175.900 0.036 0.000 1.029 69 Y CA -0.417 57.699 58.100 0.028 0.000 1.080 69 Y CB 1.991 40.481 38.460 0.050 0.000 1.284 69 Y HN 1.003 nan 8.280 nan 0.000 0.485 70 V N -0.848 119.159 119.914 0.155 0.000 2.919 70 V HA 1.071 5.207 4.120 0.027 0.000 0.316 70 V C -0.630 175.567 176.094 0.173 0.000 1.077 70 V CA -1.018 61.344 62.300 0.105 0.000 0.977 70 V CB 1.371 33.162 31.823 -0.053 0.000 1.039 70 V HN 1.104 nan 8.190 nan 0.000 0.441 71 A N 1.641 124.630 122.820 0.281 0.000 2.612 71 A HA 0.861 5.198 4.320 0.027 0.000 0.293 71 A C -0.353 177.308 177.584 0.128 0.000 1.075 71 A CA -0.075 52.105 52.037 0.239 0.000 0.680 71 A CB 1.679 20.765 19.000 0.143 0.000 1.279 71 A HN 1.856 nan 8.150 nan 0.000 0.411 72 T N -0.154 114.391 114.554 -0.015 0.000 2.772 72 T HA 0.723 5.090 4.350 0.027 0.000 0.288 72 T C -0.568 174.129 174.700 -0.005 0.000 0.994 72 T CA -0.253 61.694 62.100 -0.255 0.000 0.951 72 T CB 0.027 68.440 68.868 -0.758 0.000 0.933 72 T HN 0.526 nan 8.240 nan 0.000 0.447 73 I N 3.275 123.880 120.570 0.060 0.000 2.468 73 I HA 0.555 4.741 4.170 0.027 0.000 0.285 73 I C 1.209 177.374 176.117 0.079 0.000 1.039 73 I CA -0.640 60.700 61.300 0.067 0.000 1.074 73 I CB 1.279 39.308 38.000 0.049 0.000 1.228 73 I HN 1.043 nan 8.210 nan 0.000 0.436 74 G N 5.164 114.001 108.800 0.060 0.000 2.622 74 G HA2 -0.349 3.627 3.960 0.027 0.000 0.307 74 G HA3 -0.349 3.627 3.960 0.027 0.000 0.307 74 G C 0.601 175.500 174.900 -0.001 0.000 1.226 74 G CA 0.710 45.822 45.100 0.019 0.000 0.997 74 G HN 0.775 nan 8.290 nan 0.000 0.551 75 T N -1.471 113.020 114.554 -0.105 0.000 3.264 75 T HA 0.623 4.989 4.350 0.027 0.000 0.257 75 T C 0.250 174.847 174.700 -0.171 0.000 0.976 75 T CA 0.550 62.427 62.100 -0.371 0.000 0.908 75 T CB 0.113 68.762 68.868 -0.365 0.000 1.082 75 T HN 0.619 nan 8.240 nan 0.000 0.567 76 K N 0.811 121.293 120.400 0.138 0.000 2.324 76 K HA 0.533 4.869 4.320 0.027 0.000 0.253 76 K C -1.366 175.319 176.600 0.141 0.000 0.932 76 K CA -0.803 55.584 56.287 0.167 0.000 0.799 76 K CB 1.585 34.136 32.500 0.084 0.000 1.154 76 K HN 0.070 nan 8.250 nan 0.000 0.425 77 F N 2.361 122.351 119.950 0.067 0.000 2.438 77 F HA 0.178 4.726 4.527 0.036 0.000 0.360 77 F C 0.159 175.904 175.800 -0.091 0.000 1.118 77 F CA -0.335 57.547 58.000 -0.197 0.000 1.164 77 F CB 0.390 39.233 39.000 -0.261 0.000 1.131 77 F HN 0.388 nan 8.300 nan 0.000 0.527 78 C N 2.517 121.899 119.300 0.138 0.000 2.529 78 C HA 0.873 5.349 4.460 0.027 0.000 0.329 78 C C 0.349 175.394 174.990 0.091 0.000 1.194 78 C CA -1.061 58.014 59.018 0.094 0.000 1.779 78 C CB 1.128 28.918 27.740 0.082 0.000 2.322 78 C HN 0.893 nan 8.230 nan 0.000 0.500 79 A N 1.503 124.365 122.820 0.070 0.000 2.310 79 A HA 0.760 5.096 4.320 0.027 0.000 0.299 79 A C -1.057 176.590 177.584 0.105 0.000 1.147 79 A CA -0.217 51.872 52.037 0.085 0.000 0.818 79 A CB 0.425 19.468 19.000 0.071 0.000 1.096 79 A HN 0.772 nan 8.150 nan 0.000 0.495 80 L N 2.720 124.029 121.223 0.144 0.000 2.372 80 L HA 0.384 4.740 4.340 0.027 0.000 0.273 80 L C -0.511 176.480 176.870 0.201 0.000 0.989 80 L CA -0.318 54.635 54.840 0.188 0.000 0.841 80 L CB 1.464 43.691 42.059 0.280 0.000 1.225 80 L HN 0.788 nan 8.230 nan 0.000 0.414 81 N N 3.810 122.598 118.700 0.146 0.000 2.426 81 N HA 0.035 4.791 4.740 0.027 0.000 0.257 81 N C 0.330 175.956 175.510 0.193 0.000 1.002 81 N CA -0.394 52.740 53.050 0.139 0.000 0.942 81 N CB 0.708 39.238 38.487 0.071 0.000 1.112 81 N HN 0.800 nan 8.380 nan 0.000 0.499 82 W N 4.415 125.773 121.300 0.097 0.000 2.576 82 W HA 0.092 4.767 4.660 0.026 0.000 0.270 82 W C 0.458 177.012 176.519 0.059 0.000 1.255 82 W CA 0.475 57.899 57.345 0.131 0.000 1.314 82 W CB 0.320 29.953 29.460 0.288 0.000 1.101 82 W HN 0.499 nan 8.180 nan 0.000 0.595 83 K N 0.835 121.370 120.400 0.224 0.000 2.439 83 K HA -0.162 4.175 4.320 0.027 0.000 0.197 83 K C 1.711 178.314 176.600 0.006 0.000 1.041 83 K CA 1.586 57.933 56.287 0.100 0.000 0.970 83 K CB 0.045 32.612 32.500 0.110 0.000 0.773 83 K HN 0.315 nan 8.250 nan 0.000 0.479 84 E N -0.470 119.724 120.200 -0.010 0.000 2.110 84 E HA 0.022 4.389 4.350 0.027 0.000 0.194 84 E C 0.129 176.675 176.600 -0.089 0.000 0.944 84 E CA 0.534 56.911 56.400 -0.038 0.000 0.899 84 E CB 0.442 30.133 29.700 -0.016 0.000 0.907 84 E HN 0.104 nan 8.360 nan 0.000 0.473 85 Q N -0.820 118.927 119.800 -0.088 0.000 2.317 85 Q HA -0.001 4.355 4.340 0.027 0.000 0.224 85 Q C -1.358 174.592 176.000 -0.083 0.000 0.666 85 Q CA 0.308 56.026 55.803 -0.142 0.000 1.423 85 Q CB -1.356 27.264 28.738 -0.195 0.000 0.914 85 Q HN 0.170 nan 8.270 nan 0.000 1.007 86 S N -0.460 115.218 115.700 -0.035 0.000 2.566 86 S HA 0.887 5.373 4.470 0.027 0.000 0.298 86 S C -0.855 173.755 174.600 0.016 0.000 1.083 86 S CA 0.020 58.213 58.200 -0.013 0.000 0.978 86 S CB 1.611 64.806 63.200 -0.009 0.000 1.073 86 S HN 0.363 nan 8.310 nan 0.000 0.491 87 A N 2.179 125.012 122.820 0.023 0.000 2.303 87 A HA 0.736 5.073 4.320 0.027 0.000 0.317 87 A C -0.900 176.709 177.584 0.041 0.000 1.149 87 A CA -0.498 51.565 52.037 0.043 0.000 0.822 87 A CB 0.860 19.887 19.000 0.045 0.000 1.131 87 A HN 0.640 nan 8.150 nan 0.000 0.493 88 V N 3.687 123.631 119.914 0.050 0.000 2.313 88 V HA 0.187 4.324 4.120 0.027 0.000 0.278 88 V C -0.006 176.118 176.094 0.050 0.000 1.017 88 V CA -0.466 61.862 62.300 0.048 0.000 0.823 88 V CB 1.243 33.096 31.823 0.051 0.000 1.010 88 V HN 0.697 nan 8.190 nan 0.000 0.443 89 V N 7.260 127.204 119.914 0.049 0.000 2.644 89 V HA -0.036 4.100 4.120 0.027 0.000 0.305 89 V C 1.190 177.316 176.094 0.052 0.000 1.053 89 V CA 0.755 63.088 62.300 0.055 0.000 1.186 89 V CB 0.299 32.153 31.823 0.051 0.000 0.895 89 V HN 0.744 nan 8.190 nan 0.000 0.490 90 L N 3.388 124.636 121.223 0.041 0.000 2.575 90 L HA 0.621 4.977 4.340 0.027 0.000 0.228 90 L C 0.711 177.609 176.870 0.047 0.000 1.075 90 L CA 0.768 55.602 54.840 -0.011 0.000 0.867 90 L CB 0.218 42.163 42.059 -0.190 0.000 1.097 90 L HN 0.808 nan 8.230 nan 0.000 0.485 91 A N -0.675 122.208 122.820 0.104 0.000 2.581 91 A HA 0.635 4.972 4.320 0.027 0.000 0.294 91 A C -0.937 176.742 177.584 0.158 0.000 1.035 91 A CA -0.404 51.715 52.037 0.138 0.000 0.684 91 A CB 0.956 20.051 19.000 0.159 0.000 1.282 91 A HN -0.113 nan 8.150 nan 0.000 0.417 92 T N 1.049 115.651 114.554 0.081 0.000 2.863 92 T HA 0.726 5.093 4.350 0.027 0.000 0.285 92 T C 0.047 174.674 174.700 -0.121 0.000 1.009 92 T CA -0.024 62.073 62.100 -0.005 0.000 0.989 92 T CB 1.404 70.259 68.868 -0.021 0.000 1.004 92 T HN 1.905 nan 8.240 nan 0.000 0.455 93 V N -0.820 118.912 119.914 -0.303 0.000 3.158 93 V HA 0.712 4.848 4.120 0.027 0.000 0.315 93 V C -0.380 175.510 176.094 -0.340 0.000 1.148 93 V CA -0.955 61.033 62.300 -0.520 0.000 1.042 93 V CB 1.477 32.529 31.823 -1.285 0.000 1.101 93 V HN 0.769 nan 8.190 nan 0.000 0.448 94 D N 0.715 121.001 120.400 -0.190 0.000 2.911 94 D HA -0.190 4.467 4.640 0.027 0.000 0.227 94 D C 1.155 177.409 176.300 -0.077 0.000 1.164 94 D CA 1.289 55.241 54.000 -0.080 0.000 0.782 94 D CB -1.186 39.535 40.800 -0.132 0.000 1.094 94 D HN 0.809 nan 8.370 nan 0.000 0.425 95 N N 0.675 119.334 118.700 -0.068 0.000 2.192 95 N HA -0.164 4.592 4.740 0.027 0.000 0.188 95 N C 1.276 176.769 175.510 -0.028 0.000 1.013 95 N CA 1.695 54.717 53.050 -0.048 0.000 0.863 95 N CB -0.134 38.334 38.487 -0.032 0.000 0.990 95 N HN 0.627 nan 8.380 nan 0.000 0.430 96 D N 0.632 121.024 120.400 -0.014 0.000 2.347 96 D HA -0.068 4.588 4.640 0.027 0.000 0.215 96 D C 0.009 176.306 176.300 -0.005 0.000 0.976 96 D CA 0.631 54.629 54.000 -0.004 0.000 0.884 96 D CB -0.006 40.799 40.800 0.008 0.000 0.915 96 D HN 0.177 nan 8.370 nan 0.000 0.526 97 K N 1.508 121.899 120.400 -0.015 0.000 2.334 97 K HA 0.228 4.564 4.320 0.027 0.000 0.265 97 K C 0.020 176.603 176.600 -0.029 0.000 1.039 97 K CA -0.432 55.845 56.287 -0.017 0.000 0.920 97 K CB 1.430 33.922 32.500 -0.013 0.000 1.160 97 K HN -0.014 nan 8.250 nan 0.000 0.451 98 K N 2.414 122.802 120.400 -0.019 0.000 3.127 98 K HA 0.145 4.482 4.320 0.027 0.000 0.236 98 K C -0.015 176.575 176.600 -0.018 0.000 1.271 98 K CA -0.127 56.148 56.287 -0.020 0.000 1.224 98 K CB -0.113 32.379 32.500 -0.013 0.000 1.482 98 K HN 0.604 nan 8.250 nan 0.000 0.435 99 N N 0.823 119.509 118.700 -0.024 0.000 1.850 99 N HA -0.023 4.734 4.740 0.027 0.000 0.225 99 N C -0.850 174.641 175.510 -0.032 0.000 1.455 99 N CA -0.090 52.947 53.050 -0.022 0.000 0.689 99 N CB 0.494 38.974 38.487 -0.011 0.000 1.034 99 N HN 0.131 nan 8.380 nan 0.000 0.581 100 N N 1.787 120.458 118.700 -0.048 0.000 2.444 100 N HA 0.193 4.950 4.740 0.027 0.000 0.255 100 N C -0.199 175.256 175.510 -0.092 0.000 1.255 100 N CA 0.432 53.440 53.050 -0.071 0.000 0.933 100 N CB 0.663 39.096 38.487 -0.090 0.000 1.143 100 N HN 0.299 nan 8.380 nan 0.000 0.453 101 R N -0.323 120.121 120.500 -0.094 0.000 2.725 101 R HA 0.473 4.829 4.340 0.027 0.000 0.277 101 R C -1.033 175.206 176.300 -0.102 0.000 0.987 101 R CA -0.745 55.304 56.100 -0.086 0.000 0.901 101 R CB 0.625 30.914 30.300 -0.017 0.000 1.207 101 R HN 0.226 nan 8.270 nan 0.000 0.463 102 F N 1.294 121.188 119.950 -0.094 0.000 2.545 102 F HA 0.074 4.639 4.527 0.064 0.000 0.348 102 F C 1.258 177.028 175.800 -0.049 0.000 1.163 102 F CA 0.579 58.515 58.000 -0.107 0.000 1.331 102 F CB 0.583 39.451 39.000 -0.221 0.000 1.138 102 F HN 0.741 nan 8.300 nan 0.000 0.602 103 N N 0.086 118.928 118.700 0.237 0.000 2.191 103 N HA 0.118 4.875 4.740 0.027 0.000 0.183 103 N C -1.233 174.369 175.510 0.153 0.000 1.474 103 N CA -0.324 52.812 53.050 0.142 0.000 1.043 103 N CB -0.064 38.473 38.487 0.083 0.000 1.332 103 N HN 0.456 nan 8.380 nan 0.000 0.321 104 D N -0.894 119.594 120.400 0.147 0.000 2.372 104 D HA 0.522 5.178 4.640 0.027 0.000 0.243 104 D C -0.483 175.953 176.300 0.227 0.000 1.121 104 D CA 0.583 54.682 54.000 0.167 0.000 0.898 104 D CB 0.824 41.704 40.800 0.134 0.000 1.202 104 D HN 0.549 nan 8.370 nan 0.000 0.428 105 G N 1.305 110.269 108.800 0.272 0.000 2.742 105 G HA2 0.550 4.526 3.960 0.027 0.000 0.296 105 G HA3 0.550 4.526 3.960 0.027 0.000 0.296 105 G C -1.454 173.763 174.900 0.528 0.000 1.436 105 G CA -0.666 44.669 45.100 0.392 0.000 0.928 105 G HN 0.472 nan 8.290 nan 0.000 0.520 106 K N 0.623 121.411 120.400 0.647 0.000 2.587 106 K HA 0.542 4.879 4.320 0.027 0.000 0.276 106 K C -1.114 175.831 176.600 0.576 0.000 0.956 106 K CA -0.694 55.914 56.287 0.535 0.000 0.857 106 K CB 2.556 35.402 32.500 0.576 0.000 1.431 106 K HN 0.413 nan 8.250 nan 0.000 0.420 107 V N 2.362 122.457 119.914 0.301 0.000 2.607 107 V HA 0.115 4.251 4.120 0.027 0.000 0.289 107 V C 0.238 176.210 176.094 -0.202 0.000 1.053 107 V CA -0.432 61.952 62.300 0.139 0.000 0.996 107 V CB 1.285 33.157 31.823 0.081 0.000 0.995 107 V HN 0.765 nan 8.190 nan 0.000 0.476 108 D N 5.057 125.143 120.400 -0.524 0.000 2.400 108 D HA 0.122 4.779 4.640 0.027 0.000 0.238 108 D C -1.629 173.988 176.300 -1.138 0.000 1.157 108 D CA -1.562 51.720 54.000 -1.197 0.000 0.889 108 D CB 1.379 41.861 40.800 -0.530 0.000 1.199 108 D HN 0.285 nan 8.370 nan 0.000 0.436 109 P HA -0.021 nan 4.420 nan 0.000 0.234 109 P C -0.232 176.409 177.300 -1.098 0.000 1.162 109 P CA 0.828 62.699 63.100 -2.048 0.000 0.759 109 P CB 0.292 30.965 31.700 -1.711 0.000 0.813 110 A N -1.493 120.913 122.820 -0.690 0.000 2.571 110 A HA 0.579 4.915 4.320 0.027 0.000 0.274 110 A C 1.426 178.842 177.584 -0.280 0.000 1.196 110 A CA 0.319 52.127 52.037 -0.381 0.000 0.957 110 A CB -0.568 18.280 19.000 -0.252 0.000 1.150 110 A HN 0.170 nan 8.150 nan 0.000 0.539 111 G N 0.067 108.711 108.800 -0.260 0.000 2.143 111 G HA2 -0.253 3.723 3.960 0.027 0.000 0.249 111 G HA3 -0.253 3.723 3.960 0.027 0.000 0.249 111 G C 0.156 175.033 174.900 -0.038 0.000 0.981 111 G CA 0.244 45.263 45.100 -0.135 0.000 0.665 111 G HN 0.617 nan 8.290 nan 0.000 0.528 112 R N -0.408 120.044 120.500 -0.080 0.000 2.265 112 R HA 0.373 4.729 4.340 0.027 0.000 0.319 112 R C -0.467 175.979 176.300 0.243 0.000 1.006 112 R CA -0.924 55.180 56.100 0.007 0.000 0.880 112 R CB 1.022 31.133 30.300 -0.315 0.000 1.077 112 R HN 0.128 nan 8.270 nan 0.000 0.454 113 Y N 4.838 125.156 120.300 0.030 0.000 2.613 113 Y HA 0.138 4.709 4.550 0.035 0.000 0.354 113 Y C -0.839 175.151 175.900 0.151 0.000 1.063 113 Y CA -1.343 56.764 58.100 0.011 0.000 1.384 113 Y CB -0.269 37.962 38.460 -0.382 0.000 1.199 113 Y HN 0.390 nan 8.280 nan 0.000 0.517 114 F N 3.395 123.565 119.950 0.367 0.000 2.412 114 F HA 0.578 5.121 4.527 0.028 0.000 0.348 114 F C 0.308 176.294 175.800 0.311 0.000 1.102 114 F CA -0.160 58.037 58.000 0.329 0.000 1.196 114 F CB 1.018 40.247 39.000 0.382 0.000 1.144 114 F HN 0.529 nan 8.300 nan 0.000 0.541 115 A N 1.758 124.818 122.820 0.400 0.000 2.582 115 A HA 0.720 5.057 4.320 0.027 0.000 0.297 115 A C -0.837 177.015 177.584 0.446 0.000 1.059 115 A CA -0.209 51.976 52.037 0.246 0.000 0.705 115 A CB 0.912 19.636 19.000 -0.461 0.000 1.279 115 A HN 1.017 nan 8.150 nan 0.000 0.404 116 G N -0.065 108.999 108.800 0.441 0.000 2.569 116 G HA2 0.837 4.814 3.960 0.027 0.000 0.300 116 G HA3 0.837 4.814 3.960 0.027 0.000 0.300 116 G C -0.214 174.880 174.900 0.324 0.000 1.269 116 G CA 0.127 45.444 45.100 0.360 0.000 0.959 116 G HN 1.526 nan 8.290 nan 0.000 0.478 117 T N -2.022 112.619 114.554 0.146 0.000 2.905 117 T HA 0.810 5.176 4.350 0.027 0.000 0.283 117 T C 0.006 174.722 174.700 0.027 0.000 1.031 117 T CA -0.613 61.494 62.100 0.012 0.000 1.002 117 T CB 1.774 70.571 68.868 -0.118 0.000 1.200 117 T HN 1.294 nan 8.240 nan 0.000 0.560 118 M N -0.788 118.806 119.600 -0.010 0.000 2.833 118 M HA 0.745 5.242 4.480 0.027 0.000 0.270 118 M C -1.708 174.580 176.300 -0.021 0.000 1.209 118 M CA -1.348 53.949 55.300 -0.006 0.000 0.826 118 M CB 1.461 34.058 32.600 -0.006 0.000 1.657 118 M HN 0.857 nan 8.290 nan 0.000 0.492 119 A N 1.430 124.241 122.820 -0.015 0.000 2.331 119 A HA 0.591 4.928 4.320 0.027 0.000 0.283 119 A C -0.353 177.220 177.584 -0.018 0.000 1.142 119 A CA -0.214 51.814 52.037 -0.015 0.000 0.812 119 A CB 0.668 19.665 19.000 -0.004 0.000 1.074 119 A HN 0.847 nan 8.150 nan 0.000 0.497 120 E N 1.321 121.510 120.200 -0.018 0.000 2.390 120 E HA 0.467 4.834 4.350 0.027 0.000 0.261 120 E C 0.496 177.090 176.600 -0.010 0.000 1.076 120 E CA 0.852 57.243 56.400 -0.015 0.000 0.905 120 E CB 0.542 30.234 29.700 -0.013 0.000 0.984 120 E HN 0.846 nan 8.360 nan 0.000 0.427 121 E N 0.826 121.021 120.200 -0.009 0.000 2.334 121 E HA 0.719 5.085 4.350 0.027 0.000 0.256 121 E C -0.033 176.567 176.600 0.001 0.000 0.958 121 E CA -0.165 56.231 56.400 -0.006 0.000 0.821 121 E CB 0.854 30.545 29.700 -0.014 0.000 1.269 121 E HN 0.852 nan 8.360 nan 0.000 0.413 122 T N -2.017 112.540 114.554 0.005 0.000 2.907 122 T HA 0.764 5.130 4.350 0.027 0.000 0.290 122 T C 1.151 175.859 174.700 0.013 0.000 1.066 122 T CA 0.550 62.655 62.100 0.009 0.000 1.012 122 T CB 0.819 69.693 68.868 0.009 0.000 1.184 122 T HN 2.091 nan 8.240 nan 0.000 0.522 123 A N -0.458 122.371 122.820 0.014 0.000 3.275 123 A HA 0.288 4.624 4.320 0.027 0.000 0.241 123 A C -0.181 177.415 177.584 0.020 0.000 0.607 123 A CA 2.588 54.635 52.037 0.017 0.000 1.181 123 A CB -2.411 16.600 19.000 0.018 0.000 1.304 123 A HN 2.592 nan 8.150 nan 0.000 0.682 124 P HA 0.770 nan 4.420 nan 0.000 0.345 124 P C -0.839 176.473 177.300 0.020 0.000 1.939 124 P CA 1.245 64.355 63.100 0.018 0.000 1.488 124 P CB -0.277 31.434 31.700 0.018 0.000 1.968 125 A N 0.778 123.605 122.820 0.011 0.000 2.701 125 A HA 1.274 5.610 4.320 0.027 0.000 0.290 125 A C 0.151 177.733 177.584 -0.004 0.000 1.267 125 A CA -0.009 52.032 52.037 0.006 0.000 0.709 125 A CB 0.756 19.758 19.000 0.003 0.000 1.352 125 A HN 2.219 nan 8.150 nan 0.000 0.519 126 V N -2.500 117.410 119.914 -0.007 0.000 5.605 126 V HA 0.530 4.666 4.120 0.027 0.000 0.237 126 V C -0.262 175.834 176.094 0.003 0.000 0.985 126 V CA 0.434 62.732 62.300 -0.003 0.000 1.482 126 V CB -1.364 30.463 31.823 0.007 0.000 0.187 126 V HN 2.615 nan 8.190 nan 0.000 0.433 127 L N 0.630 121.853 121.223 0.000 0.000 3.360 127 L HA 1.288 5.644 4.340 0.027 0.000 0.224 127 L C 0.442 177.313 176.870 0.002 0.000 1.813 127 L CA 0.842 55.686 54.840 0.006 0.000 1.790 127 L CB 0.078 42.144 42.059 0.011 0.000 1.808 127 L HN 2.553 nan 8.230 nan 0.000 0.542 128 E N 0.399 120.605 120.200 0.010 0.000 2.406 128 E HA 0.707 5.073 4.350 0.027 0.000 0.297 128 E C -0.751 175.872 176.600 0.038 0.000 0.917 128 E CA -0.283 56.133 56.400 0.025 0.000 0.795 128 E CB 1.495 31.213 29.700 0.030 0.000 1.285 128 E HN 0.841 nan 8.360 nan 0.000 0.400 129 R N -0.023 120.511 120.500 0.056 0.000 2.893 129 R HA 0.564 4.921 4.340 0.027 0.000 0.245 129 R C 0.203 176.563 176.300 0.100 0.000 1.192 129 R CA -0.561 55.556 56.100 0.028 0.000 1.077 129 R CB 0.856 31.179 30.300 0.037 0.000 1.253 129 R HN 0.884 nan 8.270 nan 0.000 0.505 130 H N 0.303 119.404 119.070 0.051 0.000 2.853 130 H HA -0.221 4.341 4.556 0.009 0.000 0.306 130 H C 0.663 176.024 175.328 0.056 0.000 1.055 130 H CA 0.640 56.726 56.048 0.064 0.000 1.179 130 H CB -0.403 29.399 29.762 0.067 0.000 1.352 130 H HN 0.458 nan 8.280 nan 0.000 0.361 131 Q N 0.391 120.249 119.800 0.096 0.000 2.437 131 Q HA 0.033 4.389 4.340 0.027 0.000 0.210 131 Q C 1.584 177.615 176.000 0.052 0.000 0.972 131 Q CA 0.981 56.825 55.803 0.067 0.000 0.903 131 Q CB 0.144 28.904 28.738 0.037 0.000 0.967 131 Q HN 0.542 nan 8.270 nan 0.000 0.486 132 G N -0.290 108.544 108.800 0.057 0.000 2.477 132 G HA2 0.602 4.579 3.960 0.027 0.000 0.304 132 G HA3 0.602 4.579 3.960 0.027 0.000 0.304 132 G C -1.045 173.867 174.900 0.020 0.000 1.175 132 G CA 0.145 45.267 45.100 0.038 0.000 0.907 132 G HN 0.225 nan 8.290 nan 0.000 0.509 133 A N -0.513 122.257 122.820 -0.084 0.000 2.569 133 A HA 0.749 5.085 4.320 0.027 0.000 0.290 133 A C -1.620 175.683 177.584 -0.469 0.000 1.136 133 A CA -0.621 51.227 52.037 -0.316 0.000 0.710 133 A CB 1.915 20.599 19.000 -0.527 0.000 1.303 133 A HN 1.232 nan 8.150 nan 0.000 0.413 134 L N 0.497 121.258 121.223 -0.770 0.000 2.341 134 L HA 0.820 5.176 4.340 0.027 0.000 0.278 134 L C -1.643 174.959 176.870 -0.447 0.000 1.005 134 L CA -0.220 54.252 54.840 -0.614 0.000 0.818 134 L CB 0.949 42.401 42.059 -1.012 0.000 1.259 134 L HN 0.659 nan 8.230 nan 0.000 0.418 135 Y N 1.753 122.109 120.300 0.093 0.000 2.662 135 Y HA 0.795 5.344 4.550 -0.001 0.000 0.335 135 Y C -0.162 175.795 175.900 0.094 0.000 1.066 135 Y CA -0.629 57.599 58.100 0.213 0.000 1.116 135 Y CB 2.352 41.025 38.460 0.355 0.000 1.308 135 Y HN 0.586 nan 8.280 nan 0.000 0.502 136 S N 1.146 116.991 115.700 0.242 0.000 2.652 136 S HA 0.408 4.894 4.470 0.027 0.000 0.273 136 S C -1.940 172.593 174.600 -0.111 0.000 1.172 136 S CA -0.742 57.343 58.200 -0.191 0.000 1.009 136 S CB 0.732 63.321 63.200 -1.018 0.000 1.094 136 S HN 0.676 nan 8.310 nan 0.000 0.471 137 L N 4.730 125.671 121.223 -0.471 0.000 2.361 137 L HA 0.617 4.974 4.340 0.027 0.000 0.278 137 L C -0.903 175.873 176.870 -0.156 0.000 1.113 137 L CA 0.047 54.544 54.840 -0.572 0.000 0.849 137 L CB -0.356 40.847 42.059 -1.426 0.000 1.155 137 L HN 0.720 nan 8.230 nan 0.000 0.452 138 F N 6.665 126.444 119.950 -0.285 0.000 2.403 138 F HA 0.345 4.886 4.527 0.024 0.000 0.320 138 F C -1.081 174.712 175.800 -0.011 0.000 1.176 138 F CA -1.408 56.459 58.000 -0.221 0.000 1.206 138 F CB 0.044 38.685 39.000 -0.598 0.000 1.235 138 F HN 0.513 nan 8.300 nan 0.000 0.565 139 P HA -0.178 nan 4.420 nan 0.000 0.218 139 P C 0.560 177.914 177.300 0.090 0.000 1.148 139 P CA 1.524 64.595 63.100 -0.048 0.000 0.822 139 P CB -0.082 31.543 31.700 -0.126 0.000 0.784 140 D N -2.586 117.882 120.400 0.114 0.000 2.378 140 D HA -0.154 4.503 4.640 0.027 0.000 0.227 140 D C 0.186 176.571 176.300 0.142 0.000 1.012 140 D CA 0.253 54.300 54.000 0.079 0.000 0.905 140 D CB -1.434 39.438 40.800 0.119 0.000 0.895 140 D HN 0.388 nan 8.370 nan 0.000 0.532 141 H N -2.074 117.038 119.070 0.071 0.000 3.428 141 H HA -0.192 4.381 4.556 0.028 0.000 0.204 141 H C -0.115 175.238 175.328 0.042 0.000 1.078 141 H CA 0.559 56.645 56.048 0.063 0.000 1.183 141 H CB -2.244 27.568 29.762 0.082 0.000 1.132 141 H HN 0.671 nan 8.280 nan 0.000 0.323 142 H N 0.279 119.440 119.070 0.151 0.000 2.527 142 H HA 0.481 5.052 4.556 0.026 0.000 0.321 142 H C -0.107 175.256 175.328 0.059 0.000 1.087 142 H CA -0.516 55.566 56.048 0.057 0.000 1.337 142 H CB 1.230 30.978 29.762 -0.024 0.000 1.440 142 H HN 0.000 nan 8.280 nan 0.000 0.490 143 V N 3.980 123.967 119.914 0.121 0.000 2.488 143 V HA 0.081 4.217 4.120 0.027 0.000 0.277 143 V C 0.464 176.665 176.094 0.179 0.000 1.046 143 V CA -0.550 61.826 62.300 0.126 0.000 0.986 143 V CB 0.576 32.484 31.823 0.142 0.000 0.989 143 V HN 0.652 nan 8.190 nan 0.000 0.475 144 K N 3.837 124.330 120.400 0.156 0.000 2.143 144 K HA 0.415 4.751 4.320 0.027 0.000 0.272 144 K C -0.140 176.509 176.600 0.083 0.000 1.001 144 K CA -0.292 55.992 56.287 -0.005 0.000 0.915 144 K CB 1.048 33.471 32.500 -0.129 0.000 1.047 144 K HN 0.704 nan 8.250 nan 0.000 0.458 145 K N 1.718 122.104 120.400 -0.023 0.000 2.177 145 K HA 0.261 4.597 4.320 0.027 0.000 0.238 145 K C -0.329 176.036 176.600 -0.392 0.000 1.015 145 K CA -0.189 56.037 56.287 -0.103 0.000 0.922 145 K CB 0.561 33.043 32.500 -0.031 0.000 1.127 145 K HN 0.576 nan 8.250 nan 0.000 0.469 146 Y N -0.552 119.596 120.300 -0.253 0.000 2.728 146 Y HA 0.196 4.759 4.550 0.021 0.000 0.267 146 Y C -0.738 175.201 175.900 0.066 0.000 1.169 146 Y CA -0.320 57.697 58.100 -0.140 0.000 1.168 146 Y CB 0.797 39.086 38.460 -0.284 0.000 1.370 146 Y HN 0.583 nan 8.280 nan 0.000 0.482 147 F N -0.992 118.970 119.950 0.020 0.000 2.822 147 F HA 0.449 4.991 4.527 0.025 0.000 0.323 147 F C -1.867 173.926 175.800 -0.011 0.000 1.133 147 F CA -1.836 56.181 58.000 0.029 0.000 0.941 147 F CB 0.244 39.307 39.000 0.106 0.000 1.263 147 F HN -0.021 nan 8.300 nan 0.000 0.451 148 D N -0.741 119.844 120.400 0.309 0.000 2.720 148 D HA 0.337 4.993 4.640 0.027 0.000 0.232 148 D C -0.523 175.952 176.300 0.292 0.000 1.173 148 D CA -0.116 54.001 54.000 0.194 0.000 1.082 148 D CB -0.034 40.819 40.800 0.089 0.000 1.235 148 D HN 0.624 nan 8.370 nan 0.000 0.636 149 Q N -1.258 118.675 119.800 0.220 0.000 2.435 149 Q HA -0.130 4.227 4.340 0.027 0.000 0.286 149 Q C -0.335 175.892 176.000 0.378 0.000 1.229 149 Q CA 0.366 56.353 55.803 0.305 0.000 0.884 149 Q CB -2.710 26.181 28.738 0.254 0.000 1.245 149 Q HN 0.389 nan 8.270 nan 0.000 0.488 150 V N 1.047 121.127 119.914 0.276 0.000 2.924 150 V HA 0.005 4.142 4.120 0.027 0.000 0.305 150 V C 1.675 177.807 176.094 0.064 0.000 1.073 150 V CA 0.170 62.615 62.300 0.242 0.000 1.098 150 V CB 1.002 32.987 31.823 0.270 0.000 1.000 150 V HN 0.168 nan 8.190 nan 0.000 0.484 151 D N 2.063 122.436 120.400 -0.045 0.000 2.121 151 D HA 0.129 4.786 4.640 0.027 0.000 0.209 151 D C 0.459 176.731 176.300 -0.046 0.000 0.981 151 D CA 1.619 55.551 54.000 -0.112 0.000 0.875 151 D CB 0.227 40.926 40.800 -0.168 0.000 1.016 151 D HN 0.436 nan 8.370 nan 0.000 0.452 152 I N 0.666 121.212 120.570 -0.040 0.000 2.583 152 I HA 0.065 4.252 4.170 0.027 0.000 0.276 152 I C -0.280 175.828 176.117 -0.015 0.000 1.089 152 I CA -0.453 60.820 61.300 -0.044 0.000 1.103 152 I CB 1.819 39.755 38.000 -0.107 0.000 1.209 152 I HN -0.198 nan 8.210 nan 0.000 0.484 153 S N 4.599 120.345 115.700 0.077 0.000 2.571 153 S HA 0.128 4.614 4.470 0.027 0.000 0.297 153 S C 0.224 174.844 174.600 0.034 0.000 1.234 153 S CA 0.410 58.701 58.200 0.152 0.000 1.120 153 S CB -0.191 63.183 63.200 0.289 0.000 0.923 153 S HN 0.571 nan 8.310 nan 0.000 0.504 154 N N 2.879 121.503 118.700 -0.126 0.000 3.245 154 N HA 0.507 5.263 4.740 0.027 0.000 0.333 154 N C 0.597 176.042 175.510 -0.109 0.000 1.403 154 N CA -0.024 52.961 53.050 -0.108 0.000 0.648 154 N CB -0.142 38.264 38.487 -0.135 0.000 1.572 154 N HN 0.648 nan 8.380 nan 0.000 0.516 155 G N 0.232 108.964 108.800 -0.113 0.000 2.664 155 G HA2 0.470 4.447 3.960 0.027 0.000 0.242 155 G HA3 0.470 4.447 3.960 0.027 0.000 0.242 155 G C -0.353 174.487 174.900 -0.101 0.000 1.225 155 G CA 0.083 45.154 45.100 -0.048 0.000 0.849 155 G HN 0.529 nan 8.290 nan 0.000 0.581 156 L N -1.712 119.476 121.223 -0.059 0.000 2.556 156 L HA 0.862 5.218 4.340 0.027 0.000 0.257 156 L C -1.846 174.863 176.870 -0.269 0.000 0.955 156 L CA -1.142 53.565 54.840 -0.222 0.000 0.850 156 L CB 2.664 44.710 42.059 -0.021 0.000 1.398 156 L HN 0.466 nan 8.230 nan 0.000 0.412 157 D N 0.536 120.596 120.400 -0.567 0.000 2.692 157 D HA 0.511 5.167 4.640 0.027 0.000 0.290 157 D C -1.934 174.019 176.300 -0.578 0.000 1.281 157 D CA -0.100 53.710 54.000 -0.316 0.000 0.804 157 D CB 2.351 43.209 40.800 0.097 0.000 1.331 157 D HN 0.609 nan 8.370 nan 0.000 0.432 158 W N 1.109 122.498 121.300 0.149 0.000 2.689 158 W HA 0.364 5.040 4.660 0.026 0.000 0.340 158 W C 0.640 177.308 176.519 0.248 0.000 1.060 158 W CA -0.827 56.566 57.345 0.079 0.000 1.218 158 W CB 1.635 31.006 29.460 -0.148 0.000 1.410 158 W HN 0.347 nan 8.180 nan 0.000 0.528 159 S N 0.756 116.703 115.700 0.411 0.000 2.608 159 S HA 0.217 4.703 4.470 0.027 0.000 0.261 159 S C 0.801 175.590 174.600 0.315 0.000 1.314 159 S CA -0.402 58.033 58.200 0.391 0.000 0.992 159 S CB 0.928 64.309 63.200 0.303 0.000 0.935 159 S HN 0.442 nan 8.310 nan 0.000 0.564 160 L N 0.427 121.750 121.223 0.166 0.000 2.179 160 L HA 0.029 4.385 4.340 0.027 0.000 0.208 160 L C 2.022 178.724 176.870 -0.279 0.000 1.096 160 L CA 1.022 55.877 54.840 0.025 0.000 0.779 160 L CB -0.837 41.243 42.059 0.035 0.000 0.922 160 L HN 0.796 nan 8.230 nan 0.000 0.443 161 D N -0.965 119.361 120.400 -0.124 0.000 2.378 161 D HA -0.220 4.437 4.640 0.027 0.000 0.222 161 D C 0.317 176.579 176.300 -0.064 0.000 0.980 161 D CA 0.320 54.239 54.000 -0.135 0.000 0.907 161 D CB -0.818 39.986 40.800 0.007 0.000 0.899 161 D HN 0.538 nan 8.370 nan 0.000 0.527 162 H N -1.160 118.034 119.070 0.206 0.000 2.839 162 H HA -0.139 4.433 4.556 0.028 0.000 0.298 162 H C 0.152 175.734 175.328 0.422 0.000 1.224 162 H CA 0.799 57.019 56.048 0.288 0.000 1.144 162 H CB -1.481 28.412 29.762 0.218 0.000 1.372 162 H HN 0.285 nan 8.280 nan 0.000 0.408 163 K N 0.339 120.982 120.400 0.406 0.000 2.402 163 K HA 0.385 4.721 4.320 0.027 0.000 0.204 163 K C -0.089 176.690 176.600 0.299 0.000 1.056 163 K CA 0.318 56.812 56.287 0.344 0.000 1.069 163 K CB 1.417 34.036 32.500 0.197 0.000 0.888 163 K HN 0.245 nan 8.250 nan 0.000 0.546 164 I N 0.697 121.401 120.570 0.223 0.000 2.649 164 I HA 0.197 4.383 4.170 0.027 0.000 0.289 164 I C -1.439 174.514 176.117 -0.274 0.000 1.222 164 I CA -0.994 60.270 61.300 -0.059 0.000 1.046 164 I CB 1.873 39.682 38.000 -0.317 0.000 1.272 164 I HN -0.162 nan 8.210 nan 0.000 0.425 165 F N 7.394 127.085 119.950 -0.433 0.000 2.385 165 F HA 0.562 5.102 4.527 0.023 0.000 0.360 165 F C -1.180 174.289 175.800 -0.551 0.000 1.122 165 F CA -0.796 56.793 58.000 -0.686 0.000 1.090 165 F CB 0.414 39.163 39.000 -0.419 0.000 1.150 165 F HN 0.190 nan 8.300 nan 0.000 0.472 166 Y N 6.162 125.960 120.300 -0.837 0.000 2.361 166 Y HA 0.472 5.038 4.550 0.026 0.000 0.332 166 Y C -0.960 174.419 175.900 -0.868 0.000 1.101 166 Y CA -0.784 56.963 58.100 -0.588 0.000 1.137 166 Y CB 1.272 39.536 38.460 -0.328 0.000 1.207 166 Y HN 0.561 nan 8.280 nan 0.000 0.463 167 Y N 3.109 123.166 120.300 -0.406 0.000 2.470 167 Y HA 0.655 5.217 4.550 0.019 0.000 0.341 167 Y C -1.678 174.204 175.900 -0.029 0.000 1.021 167 Y CA -1.543 56.370 58.100 -0.312 0.000 1.025 167 Y CB 1.189 39.579 38.460 -0.117 0.000 1.266 167 Y HN 0.559 nan 8.280 nan 0.000 0.448 168 I N 5.575 125.735 120.570 -0.683 0.000 2.389 168 I HA 0.249 4.435 4.170 0.027 0.000 0.288 168 I C -1.146 174.485 176.117 -0.810 0.000 0.999 168 I CA -0.717 60.273 61.300 -0.518 0.000 1.129 168 I CB 1.565 39.395 38.000 -0.283 0.000 1.288 168 I HN 0.557 nan 8.210 nan 0.000 0.444 169 D N 4.692 124.815 120.400 -0.462 0.000 2.427 169 D HA 0.234 4.890 4.640 0.027 0.000 0.226 169 D C 0.856 177.049 176.300 -0.178 0.000 1.076 169 D CA -0.162 53.710 54.000 -0.213 0.000 0.849 169 D CB 1.481 42.327 40.800 0.078 0.000 1.052 169 D HN 0.426 nan 8.370 nan 0.000 0.515 170 S N 3.199 118.769 115.700 -0.217 0.000 2.389 170 S HA -0.208 4.278 4.470 0.027 0.000 0.229 170 S C 1.850 176.162 174.600 -0.480 0.000 1.048 170 S CA 1.081 59.099 58.200 -0.304 0.000 1.117 170 S CB -0.224 62.816 63.200 -0.267 0.000 1.020 170 S HN 0.649 nan 8.310 nan 0.000 0.430 171 L N 2.080 123.108 121.223 -0.325 0.000 2.622 171 L HA 0.039 4.395 4.340 0.027 0.000 0.233 171 L C 2.170 179.042 176.870 0.003 0.000 1.156 171 L CA 0.663 55.354 54.840 -0.248 0.000 0.866 171 L CB -0.750 41.255 42.059 -0.090 0.000 0.980 171 L HN 0.413 nan 8.230 nan 0.000 0.448 172 S N -1.416 114.264 115.700 -0.033 0.000 2.593 172 S HA -0.120 4.366 4.470 0.027 0.000 0.217 172 S C 1.047 175.780 174.600 0.222 0.000 0.966 172 S CA -0.344 57.923 58.200 0.112 0.000 0.914 172 S CB -0.477 62.768 63.200 0.076 0.000 0.776 172 S HN 0.518 nan 8.310 nan 0.000 0.523 173 Y N 1.609 121.910 120.300 0.003 0.000 3.445 173 Y HA -0.232 4.335 4.550 0.028 0.000 0.215 173 Y C 0.681 176.587 175.900 0.010 0.000 1.112 173 Y CA 0.648 58.753 58.100 0.008 0.000 1.337 173 Y CB -2.239 36.223 38.460 0.002 0.000 1.328 173 Y HN 0.448 nan 8.280 nan 0.000 0.618 174 S N -0.449 115.312 115.700 0.101 0.000 2.557 174 S HA 0.681 5.168 4.470 0.027 0.000 0.291 174 S C -0.562 174.068 174.600 0.050 0.000 1.116 174 S CA -0.799 57.448 58.200 0.079 0.000 0.992 174 S CB 1.258 64.491 63.200 0.056 0.000 1.028 174 S HN 0.058 nan 8.310 nan 0.000 0.484 175 V N 4.660 124.627 119.914 0.088 0.000 2.461 175 V HA 0.414 4.550 4.120 0.027 0.000 0.275 175 V C -0.279 175.857 176.094 0.070 0.000 1.047 175 V CA -0.407 61.927 62.300 0.056 0.000 0.955 175 V CB 1.081 32.928 31.823 0.041 0.000 0.988 175 V HN 0.814 nan 8.190 nan 0.000 0.471 176 D N 2.865 123.307 120.400 0.069 0.000 2.269 176 D HA 0.804 5.461 4.640 0.027 0.000 0.244 176 D C -0.178 176.160 176.300 0.063 0.000 0.992 176 D CA -0.033 53.983 54.000 0.027 0.000 0.894 176 D CB 2.115 42.916 40.800 0.002 0.000 1.248 176 D HN 0.764 nan 8.370 nan 0.000 0.468 177 A N 1.283 124.064 122.820 -0.066 0.000 2.401 177 A HA 0.777 5.113 4.320 0.027 0.000 0.310 177 A C -1.371 176.078 177.584 -0.226 0.000 1.075 177 A CA -0.645 51.361 52.037 -0.051 0.000 0.746 177 A CB 0.767 19.771 19.000 0.007 0.000 1.277 177 A HN 0.443 nan 8.150 nan 0.000 0.425 178 F N 0.852 120.787 119.950 -0.024 0.000 2.532 178 F HA 0.316 4.857 4.527 0.024 0.000 0.321 178 F C -0.046 175.805 175.800 0.085 0.000 1.089 178 F CA -0.767 57.286 58.000 0.089 0.000 0.926 178 F CB 1.717 40.864 39.000 0.244 0.000 1.168 178 F HN 0.473 nan 8.300 nan 0.000 0.459 179 D N 2.045 122.612 120.400 0.277 0.000 2.533 179 D HA -0.077 4.579 4.640 0.027 0.000 0.236 179 D C -0.939 175.575 176.300 0.357 0.000 1.137 179 D CA 0.932 55.082 54.000 0.250 0.000 0.867 179 D CB 0.629 41.538 40.800 0.181 0.000 1.170 179 D HN 0.547 nan 8.370 nan 0.000 0.474 180 Y N 0.884 121.294 120.300 0.182 0.000 2.442 180 Y HA 0.287 4.852 4.550 0.025 0.000 0.344 180 Y C -1.436 174.569 175.900 0.174 0.000 0.976 180 Y CA -1.124 57.098 58.100 0.204 0.000 1.040 180 Y CB 1.914 40.531 38.460 0.261 0.000 1.228 180 Y HN 0.174 nan 8.280 nan 0.000 0.451 181 D N 5.317 125.376 120.400 -0.568 0.000 2.440 181 D HA 0.174 4.830 4.640 0.027 0.000 0.239 181 D C 0.309 176.088 176.300 -0.868 0.000 1.084 181 D CA -0.469 53.254 54.000 -0.462 0.000 0.843 181 D CB 1.577 42.274 40.800 -0.172 0.000 1.097 181 D HN 0.682 nan 8.370 nan 0.000 0.531 182 L N 3.410 124.286 121.223 -0.578 0.000 2.012 182 L HA -0.153 4.203 4.340 0.027 0.000 0.210 182 L C 1.959 178.683 176.870 -0.243 0.000 1.073 182 L CA 1.873 56.488 54.840 -0.376 0.000 0.748 182 L CB -0.311 41.735 42.059 -0.022 0.000 0.891 182 L HN 0.633 nan 8.230 nan 0.000 0.431 183 Q N -1.671 118.040 119.800 -0.149 0.000 2.230 183 Q HA -0.109 4.248 4.340 0.027 0.000 0.202 183 Q C 1.524 177.519 176.000 -0.008 0.000 0.963 183 Q CA 1.748 57.517 55.803 -0.057 0.000 0.866 183 Q CB 0.169 28.889 28.738 -0.029 0.000 0.931 183 Q HN 0.737 nan 8.270 nan 0.000 0.452 184 T N -6.036 108.504 114.554 -0.023 0.000 3.043 184 T HA 0.291 4.658 4.350 0.027 0.000 0.272 184 T C 1.193 176.001 174.700 0.180 0.000 0.990 184 T CA 0.591 62.749 62.100 0.096 0.000 0.897 184 T CB 0.957 69.861 68.868 0.059 0.000 1.111 184 T HN 0.316 nan 8.240 nan 0.000 0.529 185 G N 1.670 110.456 108.800 -0.023 0.000 2.196 185 G HA2 -0.299 3.677 3.960 0.027 0.000 0.268 185 G HA3 -0.299 3.677 3.960 0.027 0.000 0.268 185 G C -0.054 175.056 174.900 0.349 0.000 0.975 185 G CA 0.363 45.567 45.100 0.172 0.000 0.648 185 G HN 0.699 nan 8.290 nan 0.000 0.538 186 Q N 0.491 120.391 119.800 0.167 0.000 2.286 186 Q HA 0.492 4.848 4.340 0.027 0.000 0.267 186 Q C 1.136 177.286 176.000 0.249 0.000 1.028 186 Q CA 0.242 56.191 55.803 0.243 0.000 0.901 186 Q CB 0.676 29.494 28.738 0.133 0.000 1.183 186 Q HN 0.769 nan 8.270 nan 0.000 0.392 187 I N -0.518 120.279 120.570 0.379 0.000 2.676 187 I HA 0.788 4.975 4.170 0.027 0.000 0.309 187 I C -0.368 175.976 176.117 0.378 0.000 0.990 187 I CA -0.650 60.863 61.300 0.355 0.000 1.168 187 I CB 2.033 40.146 38.000 0.187 0.000 1.343 187 I HN 0.618 nan 8.210 nan 0.000 0.482 188 S N 1.634 117.594 115.700 0.432 0.000 2.586 188 S HA 0.354 4.841 4.470 0.027 0.000 0.277 188 S C -0.713 174.047 174.600 0.266 0.000 1.131 188 S CA -0.882 57.512 58.200 0.322 0.000 0.848 188 S CB 1.240 64.564 63.200 0.207 0.000 1.091 188 S HN 0.966 nan 8.310 nan 0.000 0.453 189 N N 0.223 119.009 118.700 0.144 0.000 2.756 189 N HA -0.164 4.593 4.740 0.027 0.000 0.248 189 N C -0.145 175.305 175.510 -0.099 0.000 1.062 189 N CA 0.845 53.917 53.050 0.037 0.000 0.696 189 N CB -0.877 37.640 38.487 0.051 0.000 0.946 189 N HN 0.884 nan 8.380 nan 0.000 0.548 190 R N 1.751 122.101 120.500 -0.251 0.000 2.480 190 R HA 0.019 4.376 4.340 0.027 0.000 0.303 190 R C 0.363 176.429 176.300 -0.390 0.000 0.985 190 R CA 0.326 56.000 56.100 -0.710 0.000 1.051 190 R CB 0.497 30.203 30.300 -0.989 0.000 0.935 190 R HN 0.275 nan 8.270 nan 0.000 0.410 191 R N 2.760 123.055 120.500 -0.342 0.000 2.604 191 R HA 0.131 4.488 4.340 0.027 0.000 0.281 191 R C -1.296 174.930 176.300 -0.123 0.000 1.020 191 R CA -0.638 55.356 56.100 -0.177 0.000 0.899 191 R CB 1.407 31.650 30.300 -0.096 0.000 1.205 191 R HN 0.551 nan 8.270 nan 0.000 0.450 192 S N 1.364 117.017 115.700 -0.079 0.000 2.673 192 S HA -0.027 4.459 4.470 0.027 0.000 0.308 192 S C 1.178 175.782 174.600 0.007 0.000 1.246 192 S CA 0.215 58.399 58.200 -0.028 0.000 1.077 192 S CB -0.030 63.155 63.200 -0.025 0.000 0.814 192 S HN 0.602 nan 8.310 nan 0.000 0.503 193 V N 3.687 123.634 119.914 0.055 0.000 3.578 193 V HA 0.504 4.640 4.120 0.027 0.000 0.290 193 V C -0.195 175.984 176.094 0.143 0.000 1.376 193 V CA -0.010 62.342 62.300 0.086 0.000 1.083 193 V CB -1.095 30.800 31.823 0.120 0.000 0.911 193 V HN 0.853 nan 8.190 nan 0.000 0.433 194 Y N 0.105 120.389 120.300 -0.027 0.000 2.521 194 Y HA 0.582 5.147 4.550 0.026 0.000 0.326 194 Y C -1.434 174.457 175.900 -0.016 0.000 1.176 194 Y CA -1.063 57.017 58.100 -0.034 0.000 1.079 194 Y CB 1.495 39.918 38.460 -0.062 0.000 1.341 194 Y HN -0.072 nan 8.280 nan 0.000 0.456 195 K N 6.002 125.979 120.400 -0.704 0.000 2.413 195 K HA 0.388 4.724 4.320 0.027 0.000 0.257 195 K C -1.458 174.807 176.600 -0.558 0.000 0.946 195 K CA -0.961 55.067 56.287 -0.433 0.000 0.823 195 K CB 2.393 34.735 32.500 -0.263 0.000 1.109 195 K HN 0.581 nan 8.250 nan 0.000 0.427 196 L N 2.572 123.736 121.223 -0.098 0.000 2.456 196 L HA 0.039 4.395 4.340 0.027 0.000 0.272 196 L C 0.876 177.751 176.870 0.008 0.000 1.189 196 L CA 0.710 55.608 54.840 0.096 0.000 0.846 196 L CB 0.148 42.358 42.059 0.253 0.000 1.111 196 L HN 0.461 nan 8.230 nan 0.000 0.475 197 E N 2.525 122.746 120.200 0.034 0.000 2.349 197 E HA 0.092 4.459 4.350 0.027 0.000 0.262 197 E C 0.577 177.188 176.600 0.018 0.000 1.088 197 E CA -0.793 55.606 56.400 -0.002 0.000 0.899 197 E CB 0.799 30.502 29.700 0.006 0.000 1.044 197 E HN 0.335 nan 8.360 nan 0.000 0.420 198 K N 2.042 122.431 120.400 -0.018 0.000 2.052 198 K HA -0.282 4.054 4.320 0.027 0.000 0.215 198 K C 1.647 178.260 176.600 0.022 0.000 1.053 198 K CA 2.329 58.605 56.287 -0.019 0.000 0.934 198 K CB -0.235 32.245 32.500 -0.033 0.000 0.717 198 K HN 0.643 nan 8.250 nan 0.000 0.450 199 E N 0.161 120.372 120.200 0.019 0.000 2.160 199 E HA -0.189 4.177 4.350 0.027 0.000 0.195 199 E C 1.492 178.113 176.600 0.036 0.000 0.991 199 E CA 1.237 57.649 56.400 0.021 0.000 0.810 199 E CB -0.271 29.435 29.700 0.011 0.000 0.742 199 E HN 0.509 nan 8.360 nan 0.000 0.466 200 E N 0.770 121.008 120.200 0.062 0.000 2.427 200 E HA -0.089 4.277 4.350 0.027 0.000 0.196 200 E C 0.256 176.921 176.600 0.108 0.000 1.028 200 E CA 0.159 56.608 56.400 0.082 0.000 0.864 200 E CB -0.057 29.717 29.700 0.123 0.000 0.813 200 E HN 0.127 nan 8.360 nan 0.000 0.514 201 Q N -0.683 119.200 119.800 0.139 0.000 1.173 201 Q HA -0.223 4.133 4.340 0.027 0.000 0.334 201 Q C 0.253 176.413 176.000 0.267 0.000 1.010 201 Q CA 1.265 57.190 55.803 0.204 0.000 0.651 201 Q CB -1.302 27.518 28.738 0.137 0.000 4.566 201 Q HN 0.279 nan 8.270 nan 0.000 0.499 202 I N 4.348 125.024 120.570 0.176 0.000 2.325 202 I HA 0.228 4.414 4.170 0.027 0.000 0.291 202 I C -1.924 174.175 176.117 -0.030 0.000 1.019 202 I CA -1.851 59.413 61.300 -0.061 0.000 1.302 202 I CB 1.240 39.170 38.000 -0.117 0.000 1.401 202 I HN 0.229 nan 8.210 nan 0.000 0.485 203 P HA 0.036 nan 4.420 nan 0.000 0.268 203 P C -0.760 176.493 177.300 -0.078 0.000 1.204 203 P CA 0.259 63.331 63.100 -0.046 0.000 0.768 203 P CB 1.992 33.661 31.700 -0.051 0.000 0.842 204 D N 2.275 122.654 120.400 -0.035 0.000 3.351 204 D HA 0.241 4.897 4.640 0.027 0.000 0.189 204 D C 0.636 176.917 176.300 -0.032 0.000 1.205 204 D CA 0.163 54.141 54.000 -0.037 0.000 1.458 204 D CB 0.073 40.896 40.800 0.039 0.000 1.026 204 D HN 0.337 nan 8.370 nan 0.000 0.166 205 G N 0.188 108.993 108.800 0.008 0.000 2.557 205 G HA2 0.570 4.547 3.960 0.027 0.000 0.292 205 G HA3 0.570 4.547 3.960 0.027 0.000 0.292 205 G C -0.164 174.745 174.900 0.016 0.000 1.237 205 G CA -0.082 45.030 45.100 0.019 0.000 0.978 205 G HN 0.520 nan 8.290 nan 0.000 0.498 206 M N -1.288 118.334 119.600 0.037 0.000 2.895 206 M HA 0.493 4.989 4.480 0.027 0.000 0.271 206 M C -1.930 174.430 176.300 0.100 0.000 1.174 206 M CA -0.860 54.471 55.300 0.051 0.000 0.816 206 M CB 1.690 34.283 32.600 -0.011 0.000 1.647 206 M HN 1.201 nan 8.290 nan 0.000 0.506 207 C N 1.571 120.973 119.300 0.171 0.000 3.046 207 C HA 0.670 5.147 4.460 0.027 0.000 0.388 207 C C -0.637 174.549 174.990 0.327 0.000 1.041 207 C CA -0.968 58.203 59.018 0.255 0.000 1.241 207 C CB 0.215 28.126 27.740 0.285 0.000 1.638 207 C HN 1.105 nan 8.230 nan 0.000 0.539 208 I N 3.131 123.851 120.570 0.250 0.000 2.823 208 I HA 0.464 4.650 4.170 0.027 0.000 0.290 208 I C 0.190 176.429 176.117 0.202 0.000 1.091 208 I CA 0.662 62.080 61.300 0.197 0.000 1.365 208 I CB 0.986 39.078 38.000 0.155 0.000 1.427 208 I HN 0.999 nan 8.210 nan 0.000 0.583 209 D N 4.277 124.750 120.400 0.123 0.000 2.442 209 D HA 0.359 5.015 4.640 0.027 0.000 0.254 209 D C 0.359 176.582 176.300 -0.129 0.000 1.069 209 D CA -0.396 53.510 54.000 -0.158 0.000 1.017 209 D CB 1.357 42.185 40.800 0.046 0.000 1.172 209 D HN 0.503 nan 8.370 nan 0.000 0.561 210 A N -0.489 122.215 122.820 -0.193 0.000 2.168 210 A HA -0.077 4.260 4.320 0.027 0.000 0.215 210 A C 1.495 179.056 177.584 -0.037 0.000 1.152 210 A CA 0.757 52.738 52.037 -0.093 0.000 0.716 210 A CB -0.727 18.216 19.000 -0.096 0.000 0.794 210 A HN 0.647 nan 8.150 nan 0.000 0.465 211 E N -1.413 118.773 120.200 -0.024 0.000 2.478 211 E HA 0.235 4.601 4.350 0.027 0.000 0.194 211 E C 1.143 177.740 176.600 -0.006 0.000 1.045 211 E CA 0.297 56.693 56.400 -0.007 0.000 0.868 211 E CB -0.021 29.680 29.700 0.000 0.000 0.885 211 E HN 0.695 nan 8.360 nan 0.000 0.505 212 G N 1.761 110.560 108.800 -0.002 0.000 2.141 212 G HA2 -0.217 3.760 3.960 0.027 0.000 0.231 212 G HA3 -0.217 3.760 3.960 0.027 0.000 0.231 212 G C 0.279 175.139 174.900 -0.066 0.000 0.984 212 G CA -0.069 45.034 45.100 0.005 0.000 0.660 212 G HN -0.009 nan 8.290 nan 0.000 0.525 213 K N -0.418 119.928 120.400 -0.091 0.000 2.140 213 K HA 0.768 5.104 4.320 0.027 0.000 0.237 213 K C 0.451 176.912 176.600 -0.231 0.000 1.045 213 K CA -0.206 55.954 56.287 -0.211 0.000 0.896 213 K CB 0.772 33.107 32.500 -0.276 0.000 1.122 213 K HN 0.296 nan 8.250 nan 0.000 0.503 214 L N 0.014 121.008 121.223 -0.381 0.000 2.431 214 L HA 0.411 4.768 4.340 0.027 0.000 0.266 214 L C -1.339 175.349 176.870 -0.304 0.000 0.978 214 L CA -0.805 53.879 54.840 -0.259 0.000 0.822 214 L CB 1.566 43.399 42.059 -0.376 0.000 1.310 214 L HN 0.478 nan 8.230 nan 0.000 0.409 215 W N 2.667 123.938 121.300 -0.049 0.000 2.475 215 W HA 0.704 5.380 4.660 0.026 0.000 0.317 215 W C -0.861 175.602 176.519 -0.094 0.000 1.046 215 W CA -0.631 56.679 57.345 -0.058 0.000 1.215 215 W CB 1.908 31.370 29.460 0.005 0.000 1.335 215 W HN -0.011 nan 8.180 nan 0.000 0.471 216 V N 3.472 123.421 119.914 0.058 0.000 2.483 216 V HA 0.661 4.797 4.120 0.027 0.000 0.297 216 V C 0.058 176.161 176.094 0.015 0.000 1.027 216 V CA -1.306 60.995 62.300 0.001 0.000 0.855 216 V CB 1.134 32.904 31.823 -0.088 0.000 0.995 216 V HN 0.631 nan 8.190 nan 0.000 0.424 217 A N 3.548 126.380 122.820 0.021 0.000 2.366 217 A HA 0.496 4.832 4.320 0.027 0.000 0.272 217 A C 0.020 177.620 177.584 0.026 0.000 1.135 217 A CA -0.163 51.883 52.037 0.016 0.000 0.804 217 A CB 0.114 19.124 19.000 0.017 0.000 1.064 217 A HN 0.921 nan 8.150 nan 0.000 0.499 218 C N 2.934 122.247 119.300 0.020 0.000 2.225 218 C HA 0.339 4.816 4.460 0.027 0.000 0.323 218 C C 0.017 175.031 174.990 0.039 0.000 1.164 218 C CA -0.611 58.432 59.018 0.041 0.000 1.565 218 C CB -1.677 26.083 27.740 0.033 0.000 2.124 218 C HN 0.774 nan 8.230 nan 0.000 0.461 219 Y N 3.648 123.930 120.300 -0.030 0.000 2.465 219 Y HA 0.142 4.712 4.550 0.034 0.000 0.331 219 Y C 1.132 177.024 175.900 -0.013 0.000 1.102 219 Y CA 1.170 59.253 58.100 -0.029 0.000 1.358 219 Y CB 0.095 38.534 38.460 -0.035 0.000 1.213 219 Y HN 0.912 nan 8.280 nan 0.000 0.525 220 N N 1.742 120.129 118.700 -0.522 0.000 2.895 220 N HA -0.247 4.510 4.740 0.027 0.000 0.237 220 N C 1.002 176.435 175.510 -0.128 0.000 0.934 220 N CA 1.440 54.313 53.050 -0.294 0.000 0.984 220 N CB -1.140 37.258 38.487 -0.148 0.000 1.089 220 N HN 0.872 nan 8.380 nan 0.000 0.604 221 G N -0.083 108.670 108.800 -0.079 0.000 3.088 221 G HA2 0.345 4.321 3.960 0.027 0.000 0.212 221 G HA3 0.345 4.321 3.960 0.027 0.000 0.212 221 G C 0.976 175.824 174.900 -0.085 0.000 1.173 221 G CA 0.391 45.460 45.100 -0.051 0.000 0.779 221 G HN 0.750 nan 8.290 nan 0.000 0.540 222 G N 1.052 109.770 108.800 -0.136 0.000 2.396 222 G HA2 -0.179 3.797 3.960 0.027 0.000 0.288 222 G HA3 -0.179 3.797 3.960 0.027 0.000 0.288 222 G C 0.275 175.092 174.900 -0.140 0.000 0.926 222 G CA 0.975 45.977 45.100 -0.163 0.000 1.211 222 G HN 1.221 nan 8.290 nan 0.000 0.496 223 R N -2.635 117.796 120.500 -0.115 0.000 2.825 223 R HA 0.582 4.939 4.340 0.027 0.000 0.274 223 R C -1.059 175.214 176.300 -0.045 0.000 1.026 223 R CA -0.607 55.446 56.100 -0.078 0.000 0.867 223 R CB 0.832 31.103 30.300 -0.047 0.000 1.268 223 R HN 1.081 nan 8.270 nan 0.000 0.491 224 V N 0.041 119.951 119.914 -0.008 0.000 2.604 224 V HA 0.823 4.959 4.120 0.027 0.000 0.305 224 V C 0.111 176.255 176.094 0.083 0.000 1.043 224 V CA -0.818 61.516 62.300 0.057 0.000 0.888 224 V CB 1.575 33.461 31.823 0.106 0.000 0.995 224 V HN 0.792 nan 8.190 nan 0.000 0.429 225 I N 1.419 121.994 120.570 0.008 0.000 2.608 225 I HA 0.727 4.914 4.170 0.027 0.000 0.295 225 I C -0.570 175.359 176.117 -0.312 0.000 1.049 225 I CA -0.981 60.243 61.300 -0.127 0.000 1.063 225 I CB 2.183 40.084 38.000 -0.165 0.000 1.248 225 I HN 0.912 nan 8.210 nan 0.000 0.424 226 R N 6.060 126.236 120.500 -0.541 0.000 2.445 226 R HA 0.758 5.114 4.340 0.027 0.000 0.308 226 R C -2.038 173.839 176.300 -0.704 0.000 0.961 226 R CA -0.661 54.832 56.100 -1.011 0.000 0.862 226 R CB 1.801 31.081 30.300 -1.700 0.000 1.144 226 R HN 0.846 nan 8.270 nan 0.000 0.447 227 L N 2.934 123.760 121.223 -0.662 0.000 2.386 227 L HA 0.315 4.671 4.340 0.027 0.000 0.271 227 L C -0.772 175.863 176.870 -0.391 0.000 0.993 227 L CA -1.013 53.501 54.840 -0.542 0.000 0.819 227 L CB 2.171 43.850 42.059 -0.634 0.000 1.294 227 L HN 0.599 nan 8.230 nan 0.000 0.414 228 D N 4.881 125.130 120.400 -0.252 0.000 2.380 228 D HA 0.191 4.848 4.640 0.027 0.000 0.230 228 D C -1.590 174.637 176.300 -0.121 0.000 1.154 228 D CA -1.949 51.949 54.000 -0.170 0.000 0.859 228 D CB 1.703 42.441 40.800 -0.104 0.000 1.045 228 D HN 0.199 nan 8.370 nan 0.000 0.495 229 P HA -0.138 nan 4.420 nan 0.000 0.221 229 P C 1.310 178.627 177.300 0.028 0.000 1.145 229 P CA 0.469 63.524 63.100 -0.074 0.000 0.795 229 P CB 0.688 32.331 31.700 -0.096 0.000 0.775 230 V N -0.330 119.593 119.914 0.015 0.000 2.949 230 V HA -0.047 4.090 4.120 0.027 0.000 0.245 230 V C 2.566 178.675 176.094 0.024 0.000 1.086 230 V CA 2.167 64.489 62.300 0.036 0.000 1.097 230 V CB -0.798 31.046 31.823 0.036 0.000 0.762 230 V HN 0.261 nan 8.190 nan 0.000 0.470 231 T N -2.657 111.904 114.554 0.011 0.000 3.044 231 T HA 0.198 4.564 4.350 0.027 0.000 0.250 231 T C 1.580 176.295 174.700 0.026 0.000 1.081 231 T CA 0.984 63.091 62.100 0.011 0.000 1.040 231 T CB 0.479 69.346 68.868 -0.001 0.000 0.962 231 T HN 0.892 nan 8.240 nan 0.000 0.506 232 G N 1.917 110.744 108.800 0.045 0.000 2.203 232 G HA2 -0.267 3.709 3.960 0.027 0.000 0.263 232 G HA3 -0.267 3.709 3.960 0.027 0.000 0.263 232 G C -0.140 174.870 174.900 0.184 0.000 1.012 232 G CA 0.599 45.763 45.100 0.107 0.000 0.749 232 G HN 0.721 nan 8.290 nan 0.000 0.512 233 K N -0.537 119.939 120.400 0.126 0.000 2.156 233 K HA 0.530 4.866 4.320 0.027 0.000 0.250 233 K C 0.436 177.093 176.600 0.095 0.000 0.955 233 K CA -1.036 55.332 56.287 0.136 0.000 0.855 233 K CB 1.708 34.233 32.500 0.041 0.000 1.101 233 K HN 0.178 nan 8.250 nan 0.000 0.434 234 R N 2.844 123.435 120.500 0.152 0.000 2.316 234 R HA 0.086 4.442 4.340 0.027 0.000 0.314 234 R C 0.477 176.721 176.300 -0.094 0.000 1.069 234 R CA -0.014 56.058 56.100 -0.047 0.000 0.959 234 R CB 0.264 30.591 30.300 0.046 0.000 0.987 234 R HN 0.693 nan 8.270 nan 0.000 0.446 235 L N 3.181 124.288 121.223 -0.193 0.000 2.168 235 L HA 0.027 4.384 4.340 0.027 0.000 0.203 235 L C 0.811 177.593 176.870 -0.148 0.000 1.078 235 L CA 0.760 55.495 54.840 -0.175 0.000 0.780 235 L CB -0.111 41.809 42.059 -0.232 0.000 0.939 235 L HN 0.703 nan 8.230 nan 0.000 0.451 236 Q N -1.438 118.248 119.800 -0.191 0.000 2.648 236 Q HA 0.423 4.779 4.340 0.027 0.000 0.300 236 Q C -1.386 174.568 176.000 -0.077 0.000 0.954 236 Q CA -0.862 54.889 55.803 -0.086 0.000 0.757 236 Q CB 1.904 30.631 28.738 -0.019 0.000 1.482 236 Q HN -0.187 nan 8.270 nan 0.000 0.437 237 T N 0.778 115.323 114.554 -0.015 0.000 2.807 237 T HA 0.575 4.942 4.350 0.027 0.000 0.279 237 T C -0.899 173.821 174.700 0.034 0.000 0.993 237 T CA -0.590 61.513 62.100 0.005 0.000 0.970 237 T CB 1.518 70.382 68.868 -0.008 0.000 0.950 237 T HN 0.398 nan 8.240 nan 0.000 0.441 238 V N 4.233 124.176 119.914 0.048 0.000 2.378 238 V HA 0.403 4.539 4.120 0.027 0.000 0.288 238 V C 0.071 176.147 176.094 -0.030 0.000 1.016 238 V CA -0.956 61.357 62.300 0.023 0.000 0.840 238 V CB 1.394 33.250 31.823 0.056 0.000 0.994 238 V HN 0.732 nan 8.190 nan 0.000 0.431 239 K N 4.725 125.094 120.400 -0.052 0.000 2.087 239 K HA 0.778 5.114 4.320 0.027 0.000 0.255 239 K C -1.112 175.405 176.600 -0.138 0.000 0.988 239 K CA -0.668 55.567 56.287 -0.087 0.000 0.915 239 K CB 2.096 34.553 32.500 -0.072 0.000 1.043 239 K HN 0.389 nan 8.250 nan 0.000 0.457 240 L N 1.564 122.668 121.223 -0.199 0.000 2.354 240 L HA 0.298 4.655 4.340 0.027 0.000 0.264 240 L C -1.848 174.824 176.870 -0.331 0.000 1.008 240 L CA -1.976 52.667 54.840 -0.328 0.000 0.819 240 L CB 1.932 43.714 42.059 -0.463 0.000 1.339 240 L HN 0.374 nan 8.230 nan 0.000 0.420 241 P HA -0.096 nan 4.420 nan 0.000 0.229 241 P C -0.624 176.547 177.300 -0.215 0.000 1.150 241 P CA 0.784 63.748 63.100 -0.228 0.000 0.765 241 P CB -0.077 31.565 31.700 -0.097 0.000 0.783 242 V N -5.640 114.081 119.914 -0.322 0.000 2.851 242 V HA 0.403 4.540 4.120 0.027 0.000 0.307 242 V C 0.309 176.258 176.094 -0.243 0.000 1.129 242 V CA -0.786 61.371 62.300 -0.239 0.000 0.932 242 V CB 2.197 33.887 31.823 -0.222 0.000 1.024 242 V HN -0.380 nan 8.190 nan 0.000 0.426 243 D N 1.715 122.000 120.400 -0.192 0.000 2.183 243 D HA 0.007 4.663 4.640 0.027 0.000 0.203 243 D C 0.944 177.062 176.300 -0.303 0.000 0.969 243 D CA 1.503 55.375 54.000 -0.213 0.000 0.842 243 D CB 0.219 40.905 40.800 -0.190 0.000 0.957 243 D HN 0.717 nan 8.370 nan 0.000 0.484 244 K N 1.362 121.563 120.400 -0.332 0.000 3.000 244 K HA 0.135 4.471 4.320 0.027 0.000 0.239 244 K C -0.349 176.112 176.600 -0.232 0.000 1.269 244 K CA -0.166 55.810 56.287 -0.519 0.000 1.220 244 K CB 0.434 32.632 32.500 -0.502 0.000 1.645 244 K HN 0.049 nan 8.250 nan 0.000 0.423 245 T N -1.079 113.361 114.554 -0.190 0.000 2.829 245 T HA -0.039 4.327 4.350 0.027 0.000 0.293 245 T C 1.436 176.159 174.700 0.039 0.000 0.970 245 T CA -0.171 61.874 62.100 -0.091 0.000 1.168 245 T CB 0.867 69.658 68.868 -0.129 0.000 0.911 245 T HN 0.403 nan 8.240 nan 0.000 0.535 246 T N 0.211 114.823 114.554 0.097 0.000 3.046 246 T HA 0.314 4.681 4.350 0.027 0.000 0.242 246 T C 0.853 175.607 174.700 0.090 0.000 1.018 246 T CA 0.227 62.425 62.100 0.164 0.000 1.131 246 T CB 0.199 69.173 68.868 0.176 0.000 0.904 246 T HN 0.691 nan 8.240 nan 0.000 0.459 247 S N -0.512 115.224 115.700 0.060 0.000 2.656 247 S HA 0.671 5.157 4.470 0.027 0.000 0.273 247 S C -1.676 172.938 174.600 0.023 0.000 1.168 247 S CA -0.416 57.815 58.200 0.050 0.000 0.817 247 S CB 1.406 64.650 63.200 0.074 0.000 1.146 247 S HN 1.087 nan 8.310 nan 0.000 0.475 248 C N 0.888 120.201 119.300 0.022 0.000 3.239 248 C HA 0.961 5.437 4.460 0.027 0.000 0.329 248 C C -0.462 174.521 174.990 -0.011 0.000 1.252 248 C CA -0.661 58.336 59.018 -0.036 0.000 1.323 248 C CB 0.004 27.671 27.740 -0.122 0.000 1.663 248 C HN 1.560 nan 8.230 nan 0.000 0.487 249 C N 0.247 119.508 119.300 -0.065 0.000 3.321 249 C HA 0.871 5.347 4.460 0.027 0.000 0.329 249 C C -1.285 173.650 174.990 -0.092 0.000 1.394 249 C CA -0.726 58.312 59.018 0.032 0.000 1.291 249 C CB 0.473 28.319 27.740 0.176 0.000 1.606 249 C HN 0.940 nan 8.230 nan 0.000 0.463 250 F N 1.167 121.183 119.950 0.109 0.000 2.421 250 F HA 0.756 5.299 4.527 0.027 0.000 0.337 250 F C 1.026 176.953 175.800 0.211 0.000 1.105 250 F CA 1.339 59.397 58.000 0.097 0.000 1.049 250 F CB 2.126 41.157 39.000 0.051 0.000 1.139 250 F HN 1.191 nan 8.300 nan 0.000 0.479 251 G N 0.272 109.128 108.800 0.094 0.000 2.896 251 G HA2 0.568 4.545 3.960 0.027 0.000 0.247 251 G HA3 0.568 4.545 3.960 0.027 0.000 0.247 251 G C -0.224 174.033 174.900 -1.071 0.000 1.187 251 G CA -0.216 44.391 45.100 -0.822 0.000 0.837 251 G HN 1.134 nan 8.290 nan 0.000 0.559 252 G N -0.254 107.401 108.800 -1.909 0.000 2.806 252 G HA2 0.113 4.090 3.960 0.027 0.000 0.236 252 G HA3 0.113 4.090 3.960 0.027 0.000 0.236 252 G C 0.240 174.825 174.900 -0.525 0.000 1.387 252 G CA 0.245 44.891 45.100 -0.756 0.000 0.884 252 G HN 1.421 nan 8.290 nan 0.000 0.560 253 K N 1.035 121.320 120.400 -0.192 0.000 2.472 253 K HA 0.055 4.391 4.320 0.027 0.000 0.280 253 K C 0.553 177.033 176.600 -0.199 0.000 1.028 253 K CA 0.435 56.641 56.287 -0.136 0.000 1.045 253 K CB 0.089 32.576 32.500 -0.022 0.000 0.902 253 K HN 0.842 nan 8.250 nan 0.000 0.478 254 N N 1.950 120.516 118.700 -0.224 0.000 2.701 254 N HA -0.264 4.492 4.740 0.027 0.000 0.250 254 N C -0.853 174.638 175.510 -0.032 0.000 1.046 254 N CA 1.435 54.433 53.050 -0.085 0.000 0.733 254 N CB -1.521 36.977 38.487 0.020 0.000 0.973 254 N HN 0.837 nan 8.380 nan 0.000 0.541 255 Y N -3.304 116.946 120.300 -0.084 0.000 4.032 255 Y HA -0.289 4.278 4.550 0.027 0.000 0.230 255 Y C 1.478 177.370 175.900 -0.013 0.000 1.202 255 Y CA 0.871 58.934 58.100 -0.062 0.000 1.878 255 Y CB -2.565 35.875 38.460 -0.034 0.000 1.586 255 Y HN 0.419 nan 8.280 nan 0.000 0.673 256 S N -2.197 113.490 115.700 -0.021 0.000 2.558 256 S HA 0.207 4.694 4.470 0.027 0.000 0.217 256 S C 0.383 174.986 174.600 0.005 0.000 0.975 256 S CA 0.240 58.443 58.200 0.006 0.000 0.912 256 S CB 0.502 63.682 63.200 -0.034 0.000 0.776 256 S HN 0.534 nan 8.310 nan 0.000 0.526 257 E N 0.698 120.868 120.200 -0.051 0.000 2.277 257 E HA 0.554 4.920 4.350 0.027 0.000 0.266 257 E C -1.194 175.232 176.600 -0.290 0.000 0.901 257 E CA -0.652 55.626 56.400 -0.204 0.000 0.782 257 E CB 1.839 31.353 29.700 -0.310 0.000 1.228 257 E HN 0.237 nan 8.360 nan 0.000 0.424 258 M N 2.289 121.563 119.600 -0.544 0.000 2.336 258 M HA 0.389 4.886 4.480 0.027 0.000 0.342 258 M C -1.836 174.059 176.300 -0.675 0.000 1.128 258 M CA -0.578 54.280 55.300 -0.736 0.000 1.016 258 M CB 0.909 32.923 32.600 -0.976 0.000 1.665 258 M HN 0.525 nan 8.290 nan 0.000 0.445 259 Y N 3.441 123.556 120.300 -0.309 0.000 2.335 259 Y HA 0.562 5.128 4.550 0.027 0.000 0.338 259 Y C -0.595 175.202 175.900 -0.173 0.000 0.977 259 Y CA -0.832 57.154 58.100 -0.190 0.000 1.114 259 Y CB 1.654 40.057 38.460 -0.095 0.000 1.182 259 Y HN 0.355 nan 8.280 nan 0.000 0.463 260 V N 3.106 122.998 119.914 -0.037 0.000 2.384 260 V HA 0.414 4.550 4.120 0.027 0.000 0.287 260 V C 0.021 176.130 176.094 0.024 0.000 1.020 260 V CA -0.972 61.312 62.300 -0.026 0.000 0.850 260 V CB 1.267 33.042 31.823 -0.079 0.000 0.987 260 V HN 0.879 nan 8.190 nan 0.000 0.436 261 T N 1.178 115.731 114.554 -0.002 0.000 2.902 261 T HA 0.740 5.107 4.350 0.027 0.000 0.280 261 T C -0.040 174.679 174.700 0.032 0.000 0.992 261 T CA -0.525 61.567 62.100 -0.013 0.000 1.015 261 T CB 1.606 70.470 68.868 -0.007 0.000 1.044 261 T HN 1.142 nan 8.240 nan 0.000 0.520 262 C N -0.730 118.599 119.300 0.048 0.000 3.318 262 C HA 0.963 5.439 4.460 0.027 0.000 0.322 262 C C -0.505 174.536 174.990 0.086 0.000 1.398 262 C CA -0.988 58.064 59.018 0.057 0.000 1.339 262 C CB 0.750 28.499 27.740 0.015 0.000 1.668 262 C HN 1.343 nan 8.230 nan 0.000 0.462 263 A N 0.683 123.557 122.820 0.090 0.000 2.342 263 A HA 0.860 5.196 4.320 0.027 0.000 0.323 263 A C 0.522 178.148 177.584 0.070 0.000 1.125 263 A CA -0.513 51.598 52.037 0.123 0.000 0.785 263 A CB 0.930 20.086 19.000 0.259 0.000 1.221 263 A HN 1.240 nan 8.150 nan 0.000 0.463 264 R N 0.925 121.469 120.500 0.074 0.000 2.365 264 R HA 0.147 4.504 4.340 0.027 0.000 0.223 264 R C -1.095 175.241 176.300 0.060 0.000 0.899 264 R CA -0.127 56.005 56.100 0.052 0.000 1.059 264 R CB 0.116 30.444 30.300 0.047 0.000 1.086 264 R HN 0.542 nan 8.270 nan 0.000 0.522 265 D N 1.345 121.794 120.400 0.082 0.000 2.414 265 D HA 0.233 4.890 4.640 0.027 0.000 0.242 265 D C 0.712 177.070 176.300 0.096 0.000 1.129 265 D CA 1.754 55.803 54.000 0.081 0.000 0.885 265 D CB 1.193 42.043 40.800 0.083 0.000 1.198 265 D HN 0.410 nan 8.370 nan 0.000 0.437 266 G N 1.672 110.516 108.800 0.074 0.000 2.182 266 G HA2 -0.245 3.732 3.960 0.027 0.000 0.248 266 G HA3 -0.245 3.732 3.960 0.027 0.000 0.248 266 G C 0.064 174.995 174.900 0.052 0.000 1.042 266 G CA -0.016 45.129 45.100 0.074 0.000 0.775 266 G HN 0.382 nan 8.290 nan 0.000 0.501 267 M N 1.103 120.724 119.600 0.036 0.000 2.465 267 M HA 0.332 4.829 4.480 0.027 0.000 0.316 267 M C -0.176 176.134 176.300 0.017 0.000 1.121 267 M CA -0.938 54.373 55.300 0.018 0.000 0.934 267 M CB 1.737 34.342 32.600 0.007 0.000 1.692 267 M HN 0.371 nan 8.290 nan 0.000 0.444 268 D N 2.135 122.542 120.400 0.011 0.000 2.344 268 D HA 0.203 4.859 4.640 0.027 0.000 0.244 268 D C -2.183 174.123 176.300 0.009 0.000 1.134 268 D CA -1.394 52.613 54.000 0.011 0.000 0.930 268 D CB 0.656 41.461 40.800 0.008 0.000 1.175 268 D HN 0.218 nan 8.370 nan 0.000 0.437 269 P HA -0.178 nan 4.420 nan 0.000 0.218 269 P C 1.012 178.316 177.300 0.007 0.000 1.146 269 P CA 1.195 64.301 63.100 0.009 0.000 0.820 269 P CB 0.243 31.949 31.700 0.009 0.000 0.778 270 E N -1.198 119.005 120.200 0.004 0.000 2.415 270 E HA 0.026 4.392 4.350 0.027 0.000 0.197 270 E C 1.929 178.528 176.600 -0.001 0.000 1.007 270 E CA 0.618 57.019 56.400 0.002 0.000 0.890 270 E CB -0.242 29.459 29.700 0.001 0.000 0.891 270 E HN 0.173 nan 8.360 nan 0.000 0.496 271 G N 1.193 109.992 108.800 -0.002 0.000 2.426 271 G HA2 -0.113 3.863 3.960 0.027 0.000 0.214 271 G HA3 -0.113 3.863 3.960 0.027 0.000 0.214 271 G C 1.674 176.570 174.900 -0.006 0.000 1.156 271 G CA 0.017 45.112 45.100 -0.008 0.000 0.802 271 G HN 0.141 nan 8.290 nan 0.000 0.534 272 L N 0.137 121.361 121.223 0.001 0.000 2.021 272 L HA -0.110 4.246 4.340 0.027 0.000 0.215 272 L C 2.786 179.661 176.870 0.008 0.000 1.074 272 L CA 0.908 55.752 54.840 0.007 0.000 0.760 272 L CB -0.451 41.615 42.059 0.012 0.000 0.889 272 L HN 0.162 nan 8.230 nan 0.000 0.433 273 L N -0.904 120.323 121.223 0.006 0.000 2.376 273 L HA -0.101 4.255 4.340 0.027 0.000 0.219 273 L C 2.633 179.505 176.870 0.004 0.000 1.133 273 L CA 0.438 55.282 54.840 0.006 0.000 0.816 273 L CB -0.296 41.766 42.059 0.005 0.000 0.933 273 L HN 0.243 nan 8.230 nan 0.000 0.449 274 R N 0.032 120.532 120.500 -0.000 0.000 2.210 274 R HA 0.089 4.445 4.340 0.027 0.000 0.203 274 R C 0.318 176.617 176.300 -0.002 0.000 1.010 274 R CA 0.474 56.572 56.100 -0.003 0.000 1.008 274 R CB 0.178 30.473 30.300 -0.009 0.000 0.923 274 R HN 0.427 nan 8.270 nan 0.000 0.469 275 Q N 0.868 120.668 119.800 0.000 0.000 2.721 275 Q HA 0.212 4.569 4.340 0.027 0.000 0.257 275 Q C -1.861 174.157 176.000 0.029 0.000 1.070 275 Q CA -1.666 54.143 55.803 0.010 0.000 0.910 275 Q CB 1.480 30.213 28.738 -0.008 0.000 1.163 275 Q HN -0.014 nan 8.270 nan 0.000 0.501 276 P HA -0.197 nan 4.420 nan 0.000 0.222 276 P C 0.000 177.326 177.300 0.043 0.000 1.142 276 P CA 1.230 64.348 63.100 0.031 0.000 0.788 276 P CB 0.381 32.095 31.700 0.023 0.000 0.767 277 E N -0.754 119.494 120.200 0.081 0.000 2.496 277 E HA 0.342 4.708 4.350 0.027 0.000 0.202 277 E C 0.133 176.832 176.600 0.166 0.000 1.021 277 E CA -0.531 55.940 56.400 0.117 0.000 1.015 277 E CB 0.180 29.997 29.700 0.195 0.000 1.102 277 E HN 0.130 nan 8.360 nan 0.000 0.452 278 A N 0.288 123.165 122.820 0.095 0.000 2.488 278 A HA 0.441 4.777 4.320 0.027 0.000 0.249 278 A C 1.375 179.004 177.584 0.075 0.000 1.083 278 A CA 0.691 52.772 52.037 0.073 0.000 0.768 278 A CB -0.159 18.857 19.000 0.027 0.000 1.017 278 A HN 0.433 nan 8.150 nan 0.000 0.496 279 G N 1.564 110.415 108.800 0.085 0.000 2.159 279 G HA2 -0.013 3.963 3.960 0.027 0.000 0.256 279 G HA3 -0.013 3.963 3.960 0.027 0.000 0.256 279 G C 0.848 175.775 174.900 0.045 0.000 0.977 279 G CA 0.650 45.794 45.100 0.073 0.000 0.652 279 G HN 1.805 nan 8.290 nan 0.000 0.531 280 G N -0.908 107.930 108.800 0.064 0.000 2.543 280 G HA2 0.611 4.588 3.960 0.027 0.000 0.290 280 G HA3 0.611 4.588 3.960 0.027 0.000 0.290 280 G C -0.002 174.799 174.900 -0.164 0.000 1.310 280 G CA -0.668 44.366 45.100 -0.110 0.000 1.025 280 G HN 0.474 nan 8.290 nan 0.000 0.502 281 I N 0.385 120.698 120.570 -0.429 0.000 2.362 281 I HA 0.359 4.546 4.170 0.027 0.000 0.289 281 I C -0.971 174.815 176.117 -0.552 0.000 0.994 281 I CA -0.286 60.764 61.300 -0.417 0.000 1.158 281 I CB 1.207 38.818 38.000 -0.649 0.000 1.315 281 I HN 0.187 nan 8.210 nan 0.000 0.451 282 F N 4.860 124.665 119.950 -0.241 0.000 2.470 282 F HA 0.508 5.051 4.527 0.027 0.000 0.329 282 F C 0.464 176.065 175.800 -0.332 0.000 1.072 282 F CA -0.659 57.196 58.000 -0.241 0.000 0.989 282 F CB 1.750 40.628 39.000 -0.202 0.000 1.193 282 F HN 0.315 nan 8.300 nan 0.000 0.481 283 K N 3.161 123.415 120.400 -0.243 0.000 2.397 283 K HA 0.675 5.012 4.320 0.027 0.000 0.253 283 K C -1.685 174.702 176.600 -0.354 0.000 0.932 283 K CA -0.435 55.518 56.287 -0.556 0.000 0.795 283 K CB 1.375 33.528 32.500 -0.578 0.000 1.159 283 K HN 0.672 nan 8.250 nan 0.000 0.424 284 I N 3.440 123.760 120.570 -0.418 0.000 2.433 284 I HA 0.287 4.473 4.170 0.027 0.000 0.292 284 I C -0.157 175.787 176.117 -0.288 0.000 1.001 284 I CA -0.764 60.362 61.300 -0.291 0.000 1.119 284 I CB 2.141 39.966 38.000 -0.292 0.000 1.289 284 I HN 0.705 nan 8.210 nan 0.000 0.438 285 T N 0.589 115.028 114.554 -0.191 0.000 2.924 285 T HA 0.735 5.101 4.350 0.027 0.000 0.291 285 T C 0.513 175.153 174.700 -0.100 0.000 1.045 285 T CA -0.218 61.794 62.100 -0.148 0.000 1.015 285 T CB 1.901 70.701 68.868 -0.112 0.000 1.103 285 T HN 1.062 nan 8.240 nan 0.000 0.496 286 G N 0.541 109.301 108.800 -0.068 0.000 2.135 286 G HA2 -0.172 3.805 3.960 0.027 0.000 0.183 286 G HA3 -0.172 3.805 3.960 0.027 0.000 0.183 286 G C 0.458 175.351 174.900 -0.013 0.000 1.004 286 G CA 0.049 45.129 45.100 -0.035 0.000 0.677 286 G HN 0.776 nan 8.290 nan 0.000 0.512 287 L N -0.022 121.192 121.223 -0.015 0.000 2.418 287 L HA 0.380 4.736 4.340 0.027 0.000 0.218 287 L C 2.456 179.394 176.870 0.114 0.000 1.125 287 L CA 1.138 56.004 54.840 0.043 0.000 0.835 287 L CB -0.140 41.884 42.059 -0.059 0.000 0.953 287 L HN 1.057 nan 8.230 nan 0.000 0.454 288 G N 0.275 109.117 108.800 0.071 0.000 2.225 288 G HA2 -0.257 3.720 3.960 0.027 0.000 0.254 288 G HA3 -0.257 3.720 3.960 0.027 0.000 0.254 288 G C 0.282 175.224 174.900 0.071 0.000 0.988 288 G CA 0.189 45.330 45.100 0.068 0.000 0.625 288 G HN 0.205 nan 8.290 nan 0.000 0.527 289 V N -1.130 118.840 119.914 0.093 0.000 2.914 289 V HA 0.842 4.978 4.120 0.027 0.000 0.314 289 V C 0.239 176.296 176.094 -0.062 0.000 1.084 289 V CA -0.804 61.518 62.300 0.036 0.000 0.963 289 V CB 1.899 33.780 31.823 0.098 0.000 1.025 289 V HN 0.669 nan 8.190 nan 0.000 0.432 290 K N 1.421 121.724 120.400 -0.162 0.000 2.106 290 K HA 0.808 5.145 4.320 0.027 0.000 0.246 290 K C 0.193 176.370 176.600 -0.705 0.000 0.987 290 K CA -0.098 56.036 56.287 -0.254 0.000 0.904 290 K CB 1.876 34.333 32.500 -0.072 0.000 1.071 290 K HN 0.963 nan 8.250 nan 0.000 0.453 291 G N 0.780 109.113 108.800 -0.778 0.000 2.583 291 G HA2 0.515 4.492 3.960 0.027 0.000 0.280 291 G HA3 0.515 4.492 3.960 0.027 0.000 0.280 291 G C -0.380 174.319 174.900 -0.334 0.000 1.376 291 G CA -1.061 43.514 45.100 -0.875 0.000 1.043 291 G HN 0.801 nan 8.290 nan 0.000 0.538 292 I N -2.892 117.491 120.570 -0.313 0.000 2.740 292 I HA 0.817 5.004 4.170 0.027 0.000 0.303 292 I C 0.315 175.965 176.117 -0.778 0.000 1.044 292 I CA -1.331 59.709 61.300 -0.432 0.000 1.064 292 I CB 2.120 39.987 38.000 -0.222 0.000 1.249 292 I HN 0.655 nan 8.210 nan 0.000 0.433 293 A N 4.793 126.985 122.820 -1.047 0.000 2.466 293 A HA 0.491 4.827 4.320 0.027 0.000 0.238 293 A C -2.193 175.063 177.584 -0.547 0.000 1.074 293 A CA -0.896 50.549 52.037 -0.986 0.000 0.774 293 A CB -0.881 17.817 19.000 -0.502 0.000 1.015 293 A HN 0.690 nan 8.150 nan 0.000 0.498 294 P HA 0.158 nan 4.420 nan 0.000 0.269 294 P C -1.026 176.086 177.300 -0.313 0.000 1.209 294 P CA 0.275 63.243 63.100 -0.219 0.000 0.776 294 P CB 0.130 31.829 31.700 -0.002 0.000 0.876 295 Y N -0.225 120.055 120.300 -0.034 0.000 2.336 295 Y HA 0.189 4.754 4.550 0.026 0.000 0.331 295 Y C 1.366 177.236 175.900 -0.049 0.000 1.211 295 Y CA 0.221 58.277 58.100 -0.073 0.000 1.346 295 Y CB 0.306 38.670 38.460 -0.160 0.000 1.271 295 Y HN 0.240 nan 8.280 nan 0.000 0.538 296 S N 1.294 117.062 115.700 0.113 0.000 2.525 296 S HA 0.189 4.675 4.470 0.027 0.000 0.290 296 S C -1.153 173.480 174.600 0.055 0.000 1.152 296 S CA -0.767 57.464 58.200 0.052 0.000 1.072 296 S CB 0.459 63.669 63.200 0.016 0.000 1.027 296 S HN 0.514 nan 8.310 nan 0.000 0.500 297 Y N 2.488 122.734 120.300 -0.089 0.000 2.537 297 Y HA 0.345 4.913 4.550 0.031 0.000 0.339 297 Y C 0.811 176.674 175.900 -0.062 0.000 1.066 297 Y CA -0.848 57.194 58.100 -0.095 0.000 1.357 297 Y CB 0.129 38.505 38.460 -0.140 0.000 1.175 297 Y HN 0.736 nan 8.280 nan 0.000 0.525 298 A N 5.027 127.522 122.820 -0.541 0.000 2.302 298 A HA 0.367 4.703 4.320 0.027 0.000 0.219 298 A C 1.042 178.256 177.584 -0.617 0.000 1.243 298 A CA 0.493 52.253 52.037 -0.462 0.000 0.856 298 A CB -0.918 17.919 19.000 -0.271 0.000 0.893 298 A HN 0.884 nan 8.150 nan 0.000 0.491 299 G N 0.000 108.038 108.800 -1.269 0.000 5.446 299 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 299 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 299 G CA 0.000 44.738 45.100 -0.603 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925