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 1onx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSDGNGSQ PFFDDEGNLT DATA SEQUENCE HIGVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFET 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 I N 1.079 121.636 120.570 -0.021 0.000 2.460 2 I HA 0.363 4.532 4.170 -0.000 0.000 0.298 2 I C -0.612 175.308 176.117 -0.328 0.000 0.989 2 I CA -0.490 60.681 61.300 -0.216 0.000 1.173 2 I CB 1.769 39.568 38.000 -0.335 0.000 1.338 2 I HN 0.579 nan 8.210 nan 0.000 0.456 3 D N 4.481 124.660 120.400 -0.367 0.000 2.313 3 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 3 D C -0.562 175.535 176.300 -0.338 0.000 1.142 3 D CA 0.178 54.037 54.000 -0.235 0.000 0.847 3 D CB 0.483 41.211 40.800 -0.121 0.000 1.082 3 D HN 0.308 nan 8.370 nan 0.000 0.480 4 Y N 1.437 121.767 120.300 0.049 0.000 2.660 4 Y HA 0.091 4.641 4.550 -0.000 0.000 0.254 4 Y C 2.173 178.075 175.900 0.003 0.000 1.176 4 Y CA -0.185 57.954 58.100 0.064 0.000 1.195 4 Y CB 0.522 39.084 38.460 0.171 0.000 1.190 4 Y HN 0.450 nan 8.280 nan 0.000 0.535 5 T N -3.148 111.462 114.554 0.094 0.000 2.962 5 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 5 T C 2.124 176.794 174.700 -0.050 0.000 1.088 5 T CA 1.019 63.135 62.100 0.027 0.000 1.127 5 T CB -0.122 68.760 68.868 0.024 0.000 0.883 5 T HN 0.331 nan 8.240 nan 0.000 0.493 6 A N 1.516 124.302 122.820 -0.057 0.000 2.019 6 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 6 A C 2.719 180.205 177.584 -0.163 0.000 1.164 6 A CA 1.495 53.481 52.037 -0.085 0.000 0.644 6 A CB -1.170 17.794 19.000 -0.060 0.000 0.805 6 A HN 0.758 nan 8.150 nan 0.000 0.449 7 A N -1.162 121.481 122.820 -0.296 0.000 2.014 7 A HA 0.347 4.667 4.320 -0.000 0.000 0.218 7 A C 1.918 179.162 177.584 -0.567 0.000 1.163 7 A CA 1.298 52.983 52.037 -0.587 0.000 0.652 7 A CB -1.130 17.122 19.000 -1.248 0.000 0.808 7 A HN 1.916 nan 8.150 nan 0.000 0.449 8 G N -1.017 107.560 108.800 -0.372 0.000 2.338 8 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 8 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 8 G C -0.066 174.760 174.900 -0.122 0.000 1.040 8 G CA 0.026 45.018 45.100 -0.179 0.000 1.004 8 G HN 0.411 nan 8.290 nan 0.000 0.509 9 F N 0.917 120.879 119.950 0.020 0.000 2.571 9 F HA 0.342 4.869 4.527 -0.001 0.000 0.384 9 F C 1.182 176.981 175.800 -0.002 0.000 1.058 9 F CA 0.527 58.529 58.000 0.003 0.000 1.200 9 F CB 0.789 39.786 39.000 -0.005 0.000 1.077 9 F HN 0.104 nan 8.300 nan 0.000 0.558 10 T N 5.284 119.959 114.554 0.203 0.000 2.881 10 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 10 T C -1.208 173.512 174.700 0.034 0.000 1.000 10 T CA -0.635 61.517 62.100 0.085 0.000 0.978 10 T CB 1.849 70.736 68.868 0.032 0.000 0.997 10 T HN 0.353 nan 8.240 nan 0.000 0.443 11 L N 3.963 125.190 121.223 0.007 0.000 2.343 11 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 11 L C -1.668 175.180 176.870 -0.036 0.000 0.996 11 L CA -0.672 54.156 54.840 -0.021 0.000 0.831 11 L CB 0.824 42.869 42.059 -0.023 0.000 1.232 11 L HN 0.585 nan 8.230 nan 0.000 0.413 12 L N 5.146 126.332 121.223 -0.062 0.000 2.255 12 L HA 0.546 4.885 4.340 -0.000 0.000 0.289 12 L C 0.043 176.893 176.870 -0.034 0.000 1.046 12 L CA 0.012 54.813 54.840 -0.065 0.000 0.816 12 L CB 1.070 43.051 42.059 -0.129 0.000 1.197 12 L HN 0.625 nan 8.230 nan 0.000 0.427 13 Q N 1.783 121.574 119.800 -0.016 0.000 2.316 13 Q HA 0.499 4.838 4.340 -0.000 0.000 0.264 13 Q C 0.744 176.747 176.000 0.004 0.000 0.987 13 Q CA 0.003 55.802 55.803 -0.008 0.000 0.852 13 Q CB 1.950 30.684 28.738 -0.006 0.000 1.287 13 Q HN 0.860 nan 8.270 nan 0.000 0.448 14 G N 1.536 110.337 108.800 0.002 0.000 2.143 14 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 14 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 14 G C -0.014 174.902 174.900 0.028 0.000 0.991 14 G CA 0.211 45.316 45.100 0.009 0.000 0.689 14 G HN 0.760 nan 8.290 nan 0.000 0.522 15 A N -0.671 122.172 122.820 0.039 0.000 2.269 15 A HA 0.738 5.058 4.320 -0.000 0.000 0.319 15 A C 0.075 177.727 177.584 0.114 0.000 1.110 15 A CA -0.045 52.040 52.037 0.081 0.000 0.847 15 A CB 0.592 19.642 19.000 0.083 0.000 1.161 15 A HN 0.873 nan 8.150 nan 0.000 0.497 16 H N 1.033 120.126 119.070 0.038 0.000 2.846 16 H HA 0.405 4.961 4.556 -0.001 0.000 0.278 16 H C -0.706 174.618 175.328 -0.006 0.000 1.117 16 H CA -0.707 55.337 56.048 -0.006 0.000 1.406 16 H CB 0.412 30.202 29.762 0.047 0.000 1.445 16 H HN 0.531 nan 8.280 nan 0.000 0.469 17 L N 6.498 127.824 121.223 0.171 0.000 2.305 17 L HA 0.226 4.566 4.340 -0.000 0.000 0.281 17 L C -1.669 175.113 176.870 -0.146 0.000 1.085 17 L CA -0.239 54.640 54.840 0.065 0.000 0.813 17 L CB 0.288 42.373 42.059 0.043 0.000 1.157 17 L HN 0.561 nan 8.230 nan 0.000 0.436 18 Y N 4.406 124.740 120.300 0.057 0.000 2.338 18 Y HA 0.535 5.084 4.550 -0.001 0.000 0.328 18 Y C 0.840 176.772 175.900 0.054 0.000 0.965 18 Y CA -0.340 57.783 58.100 0.040 0.000 1.208 18 Y CB 1.798 40.258 38.460 -0.001 0.000 1.132 18 Y HN 0.756 nan 8.280 nan 0.000 0.469 19 A N 4.499 127.410 122.820 0.151 0.000 2.208 19 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 19 A C -0.857 176.796 177.584 0.114 0.000 1.161 19 A CA 0.188 52.292 52.037 0.112 0.000 0.782 19 A CB -1.023 18.017 19.000 0.067 0.000 0.816 19 A HN 0.546 nan 8.150 nan 0.000 0.477 20 P HA -0.108 nan 4.420 nan 0.000 0.221 20 P C -0.030 177.393 177.300 0.206 0.000 1.145 20 P CA 0.717 63.928 63.100 0.184 0.000 0.795 20 P CB -0.183 31.608 31.700 0.152 0.000 0.775 21 E N 1.037 121.317 120.200 0.134 0.000 2.502 21 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 21 E C 0.392 177.038 176.600 0.077 0.000 0.974 21 E CA 0.365 56.829 56.400 0.107 0.000 0.936 21 E CB -0.439 29.300 29.700 0.065 0.000 0.926 21 E HN 0.076 nan 8.360 nan 0.000 0.459 22 D N 2.348 122.784 120.400 0.061 0.000 2.382 22 D HA -0.037 4.602 4.640 -0.000 0.000 0.259 22 D C -0.030 176.224 176.300 -0.077 0.000 1.224 22 D CA 0.127 54.060 54.000 -0.112 0.000 0.894 22 D CB 0.474 41.266 40.800 -0.014 0.000 1.127 22 D HN 0.258 nan 8.370 nan 0.000 0.487 23 R N 2.842 123.276 120.500 -0.109 0.000 2.546 23 R HA 0.278 4.618 4.340 -0.000 0.000 0.320 23 R C 1.266 177.507 176.300 -0.099 0.000 1.021 23 R CA 0.063 56.124 56.100 -0.065 0.000 1.088 23 R CB 0.189 30.468 30.300 -0.036 0.000 1.278 23 R HN 0.699 nan 8.270 nan 0.000 0.557 24 G N 1.961 110.668 108.800 -0.156 0.000 2.578 24 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.275 24 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.275 24 G C 0.115 174.824 174.900 -0.317 0.000 1.271 24 G CA -0.378 44.469 45.100 -0.421 0.000 0.941 24 G HN 0.260 nan 8.290 nan 0.000 0.564 25 I N 0.839 121.236 120.570 -0.288 0.000 2.436 25 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 25 I C 0.750 176.819 176.117 -0.079 0.000 1.083 25 I CA 0.087 61.300 61.300 -0.145 0.000 1.372 25 I CB -0.011 37.917 38.000 -0.120 0.000 1.408 25 I HN 0.656 nan 8.210 nan 0.000 0.516 26 C N 6.107 125.382 119.300 -0.041 0.000 3.171 26 C HA 0.497 4.957 4.460 -0.000 0.000 0.308 26 C C -0.872 174.108 174.990 -0.016 0.000 1.334 26 C CA -0.522 58.478 59.018 -0.030 0.000 1.473 26 C CB 2.095 29.819 27.740 -0.026 0.000 1.866 26 C HN 0.678 nan 8.230 nan 0.000 0.465 27 D N 0.939 121.327 120.400 -0.020 0.000 2.272 27 D HA 0.701 5.341 4.640 -0.000 0.000 0.247 27 D C -1.032 175.255 176.300 -0.021 0.000 0.990 27 D CA -0.048 53.940 54.000 -0.020 0.000 0.931 27 D CB 1.956 42.741 40.800 -0.025 0.000 1.195 27 D HN 0.339 nan 8.370 nan 0.000 0.477 28 V N 1.790 121.687 119.914 -0.028 0.000 2.569 28 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 28 V C -0.840 175.232 176.094 -0.036 0.000 1.044 28 V CA -0.833 61.448 62.300 -0.031 0.000 0.874 28 V CB 1.880 33.679 31.823 -0.039 0.000 1.002 28 V HN 0.320 nan 8.190 nan 0.000 0.424 29 L N 6.360 127.571 121.223 -0.021 0.000 2.317 29 L HA 0.856 5.195 4.340 -0.000 0.000 0.281 29 L C -0.659 176.222 176.870 0.019 0.000 1.024 29 L CA 0.037 54.873 54.840 -0.007 0.000 0.810 29 L CB 1.837 43.889 42.059 -0.013 0.000 1.240 29 L HN 0.453 nan 8.230 nan 0.000 0.427 30 V N 4.152 124.093 119.914 0.045 0.000 2.680 30 V HA 0.964 5.083 4.120 -0.000 0.000 0.309 30 V C -0.352 175.825 176.094 0.140 0.000 1.052 30 V CA -0.222 62.112 62.300 0.058 0.000 0.908 30 V CB 1.464 33.286 31.823 -0.001 0.000 1.001 30 V HN 1.018 nan 8.190 nan 0.000 0.431 31 A N 2.869 125.751 122.820 0.104 0.000 2.488 31 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 31 A C 0.028 177.602 177.584 -0.017 0.000 1.044 31 A CA -0.545 51.521 52.037 0.049 0.000 0.693 31 A CB 0.799 19.893 19.000 0.157 0.000 1.272 31 A HN 1.071 nan 8.150 nan 0.000 0.402 32 N N 0.824 119.472 118.700 -0.088 0.000 2.710 32 N HA -0.202 4.537 4.740 -0.000 0.000 0.249 32 N C 0.992 176.490 175.510 -0.020 0.000 1.059 32 N CA 1.958 54.971 53.050 -0.063 0.000 0.720 32 N CB -0.821 37.632 38.487 -0.056 0.000 0.983 32 N HN 2.303 nan 8.380 nan 0.000 0.544 33 G N -1.821 106.976 108.800 -0.006 0.000 2.184 33 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 33 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 33 G C 0.003 174.918 174.900 0.024 0.000 0.975 33 G CA 0.828 45.937 45.100 0.016 0.000 0.642 33 G HN 0.368 nan 8.290 nan 0.000 0.536 34 K N -0.065 120.349 120.400 0.022 0.000 2.208 34 K HA 0.631 4.951 4.320 -0.000 0.000 0.247 34 K C 0.289 176.908 176.600 0.032 0.000 0.953 34 K CA -1.010 55.295 56.287 0.030 0.000 0.837 34 K CB 1.894 34.413 32.500 0.031 0.000 1.131 34 K HN 0.198 nan 8.250 nan 0.000 0.431 35 I N 3.471 124.059 120.570 0.029 0.000 2.379 35 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 35 I C 1.518 177.653 176.117 0.030 0.000 1.063 35 I CA 0.008 61.322 61.300 0.024 0.000 1.351 35 I CB 0.247 38.258 38.000 0.019 0.000 1.410 35 I HN 0.586 nan 8.210 nan 0.000 0.505 36 I N 3.323 123.915 120.570 0.037 0.000 4.057 36 I HA 0.629 4.799 4.170 -0.000 0.000 0.334 36 I C 0.604 176.734 176.117 0.022 0.000 1.308 36 I CA -0.046 61.277 61.300 0.039 0.000 1.125 36 I CB 0.405 38.446 38.000 0.067 0.000 1.034 36 I HN 0.496 nan 8.210 nan 0.000 0.401 37 A N 0.576 123.403 122.820 0.011 0.000 2.565 37 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 37 A C -1.360 176.221 177.584 -0.006 0.000 1.062 37 A CA -0.422 51.614 52.037 -0.001 0.000 0.723 37 A CB 1.494 20.486 19.000 -0.012 0.000 1.282 37 A HN -0.035 nan 8.150 nan 0.000 0.400 38 V N 1.078 120.989 119.914 -0.006 0.000 2.488 38 V HA 0.845 4.965 4.120 -0.000 0.000 0.293 38 V C 0.134 176.221 176.094 -0.012 0.000 1.027 38 V CA 0.427 62.722 62.300 -0.007 0.000 0.862 38 V CB 0.905 32.728 31.823 -0.000 0.000 1.008 38 V HN 2.133 nan 8.190 nan 0.000 0.428 39 A N 3.085 125.894 122.820 -0.017 0.000 2.586 39 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 39 A C -0.677 176.892 177.584 -0.025 0.000 1.062 39 A CA -0.497 51.528 52.037 -0.021 0.000 0.666 39 A CB 1.691 20.678 19.000 -0.022 0.000 1.281 39 A HN 0.565 nan 8.150 nan 0.000 0.421 40 S N 1.343 117.026 115.700 -0.028 0.000 2.565 40 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 40 S C 0.197 174.779 174.600 -0.029 0.000 1.309 40 S CA -0.021 58.160 58.200 -0.031 0.000 1.043 40 S CB -0.298 62.880 63.200 -0.036 0.000 0.939 40 S HN 0.916 nan 8.310 nan 0.000 0.504 41 N N 2.149 120.831 118.700 -0.029 0.000 2.648 41 N HA -0.157 4.583 4.740 -0.000 0.000 0.265 41 N C -0.910 174.581 175.510 -0.032 0.000 1.100 41 N CA 0.584 53.616 53.050 -0.029 0.000 0.715 41 N CB -1.296 37.175 38.487 -0.027 0.000 0.881 41 N HN 0.576 nan 8.380 nan 0.000 0.548 42 I N 1.142 121.692 120.570 -0.034 0.000 2.396 42 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 42 I C -1.631 174.458 176.117 -0.046 0.000 0.999 42 I CA -1.902 59.373 61.300 -0.042 0.000 1.310 42 I CB 0.837 38.811 38.000 -0.044 0.000 1.404 42 I HN -0.112 nan 8.210 nan 0.000 0.496 43 P HA 0.046 nan 4.420 nan 0.000 0.264 43 P C 0.593 177.853 177.300 -0.068 0.000 1.236 43 P CA -0.005 63.060 63.100 -0.057 0.000 0.811 43 P CB 0.377 32.039 31.700 -0.063 0.000 0.840 44 S N 1.688 117.356 115.700 -0.054 0.000 2.484 44 S HA -0.202 4.267 4.470 -0.000 0.000 0.250 44 S C 1.051 175.610 174.600 -0.068 0.000 0.995 44 S CA 1.494 59.663 58.200 -0.052 0.000 0.967 44 S CB -0.601 62.579 63.200 -0.033 0.000 0.752 44 S HN 0.577 nan 8.310 nan 0.000 0.517 45 D N -0.041 120.312 120.400 -0.078 0.000 2.433 45 D HA 0.155 4.794 4.640 -0.000 0.000 0.211 45 D C 1.301 177.520 176.300 -0.134 0.000 1.114 45 D CA -0.454 53.490 54.000 -0.093 0.000 0.837 45 D CB -0.582 40.176 40.800 -0.069 0.000 0.984 45 D HN 0.293 nan 8.370 nan 0.000 0.505 46 I N 1.616 122.102 120.570 -0.141 0.000 2.367 46 I HA -0.168 4.002 4.170 -0.000 0.000 0.256 46 I C 0.315 176.275 176.117 -0.262 0.000 1.132 46 I CA 0.945 62.144 61.300 -0.170 0.000 1.397 46 I CB -0.078 37.834 38.000 -0.147 0.000 1.074 46 I HN 0.117 nan 8.210 nan 0.000 0.435 47 V N -2.723 116.979 119.914 -0.353 0.000 2.888 47 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 47 V C -2.777 173.054 176.094 -0.438 0.000 1.114 47 V CA -1.769 60.190 62.300 -0.568 0.000 0.940 47 V CB 1.300 32.418 31.823 -1.174 0.000 1.021 47 V HN -0.058 nan 8.190 nan 0.000 0.426 48 P HA 0.246 nan 4.420 nan 0.000 0.269 48 P C -0.025 177.299 177.300 0.041 0.000 1.215 48 P CA 0.329 63.284 63.100 -0.241 0.000 0.780 48 P CB 0.011 31.336 31.700 -0.624 0.000 0.898 49 N N -2.056 116.714 118.700 0.118 0.000 2.716 49 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 49 N C -0.241 175.396 175.510 0.213 0.000 1.033 49 N CA 0.245 53.409 53.050 0.190 0.000 0.727 49 N CB -1.554 37.092 38.487 0.266 0.000 0.950 49 N HN 0.465 nan 8.380 nan 0.000 0.541 50 C N 0.697 120.072 119.300 0.125 0.000 2.435 50 C HA 0.314 4.774 4.460 -0.000 0.000 0.375 50 C C 0.952 175.995 174.990 0.088 0.000 1.281 50 C CA -0.149 58.942 59.018 0.122 0.000 1.963 50 C CB 0.129 27.870 27.740 0.002 0.000 2.490 50 C HN 0.353 nan 8.230 nan 0.000 0.557 51 T N 5.635 120.249 114.554 0.101 0.000 2.727 51 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 51 T C -0.114 174.616 174.700 0.050 0.000 0.942 51 T CA -0.073 62.070 62.100 0.072 0.000 0.997 51 T CB 0.497 69.412 68.868 0.079 0.000 0.917 51 T HN 0.563 nan 8.240 nan 0.000 0.487 52 V N 4.996 124.931 119.914 0.035 0.000 2.481 52 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 52 V C -0.018 176.091 176.094 0.025 0.000 1.042 52 V CA -0.559 61.753 62.300 0.020 0.000 0.928 52 V CB 1.789 33.617 31.823 0.009 0.000 0.986 52 V HN 0.611 nan 8.190 nan 0.000 0.462 53 V N 3.515 123.440 119.914 0.018 0.000 2.409 53 V HA 0.299 4.418 4.120 -0.000 0.000 0.290 53 V C -0.496 175.612 176.094 0.023 0.000 1.017 53 V CA -0.709 61.609 62.300 0.030 0.000 0.841 53 V CB 1.772 33.621 31.823 0.044 0.000 1.003 53 V HN 0.948 nan 8.190 nan 0.000 0.426 54 D N 4.625 125.042 120.400 0.028 0.000 2.336 54 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 54 D C 0.482 176.803 176.300 0.035 0.000 1.213 54 D CA 0.056 54.071 54.000 0.025 0.000 0.870 54 D CB 0.891 41.704 40.800 0.022 0.000 1.076 54 D HN 0.490 nan 8.370 nan 0.000 0.483 55 L N 3.026 124.269 121.223 0.034 0.000 2.872 55 L HA 0.169 4.508 4.340 -0.000 0.000 0.245 55 L C 0.675 177.574 176.870 0.049 0.000 1.211 55 L CA -0.489 54.379 54.840 0.047 0.000 1.013 55 L CB -0.358 41.730 42.059 0.047 0.000 1.326 55 L HN 0.342 nan 8.230 nan 0.000 0.525 56 S N -0.143 115.580 115.700 0.039 0.000 2.549 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.286 56 S C 1.353 175.982 174.600 0.048 0.000 1.314 56 S CA 0.346 58.569 58.200 0.039 0.000 1.062 56 S CB 1.190 64.406 63.200 0.027 0.000 0.865 56 S HN 0.599 nan 8.310 nan 0.000 0.498 57 G N 1.570 110.406 108.800 0.058 0.000 2.179 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 57 G C -0.159 174.790 174.900 0.081 0.000 0.977 57 G CA 0.516 45.655 45.100 0.066 0.000 0.641 57 G HN 0.891 nan 8.290 nan 0.000 0.533 58 Q N -0.936 118.918 119.800 0.090 0.000 2.416 58 Q HA 0.804 5.144 4.340 -0.000 0.000 0.279 58 Q C 0.095 176.174 176.000 0.133 0.000 1.101 58 Q CA -0.767 55.094 55.803 0.098 0.000 0.830 58 Q CB 1.912 30.697 28.738 0.079 0.000 1.402 58 Q HN 0.323 nan 8.270 nan 0.000 0.445 59 I N 1.426 122.072 120.570 0.127 0.000 2.428 59 I HA 0.361 4.530 4.170 -0.000 0.000 0.296 59 I C -1.131 175.071 176.117 0.142 0.000 0.985 59 I CA -0.788 60.610 61.300 0.164 0.000 1.260 59 I CB 1.191 39.258 38.000 0.111 0.000 1.389 59 I HN 0.353 nan 8.210 nan 0.000 0.484 60 L N 7.889 129.218 121.223 0.177 0.000 2.385 60 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 60 L C -0.727 176.237 176.870 0.158 0.000 0.990 60 L CA -0.173 54.744 54.840 0.129 0.000 0.821 60 L CB 1.397 43.509 42.059 0.089 0.000 1.279 60 L HN 0.871 nan 8.230 nan 0.000 0.412 61 C N 2.560 121.928 119.300 0.113 0.000 3.311 61 C HA 0.826 5.285 4.460 -0.000 0.000 0.325 61 C C -2.812 172.227 174.990 0.082 0.000 1.352 61 C CA -1.710 57.383 59.018 0.125 0.000 1.308 61 C CB 1.605 29.427 27.740 0.136 0.000 1.619 61 C HN 0.699 nan 8.230 nan 0.000 0.469 62 P HA 0.363 nan 4.420 nan 0.000 0.272 62 P C 0.385 177.716 177.300 0.051 0.000 1.223 62 P CA 0.834 63.987 63.100 0.089 0.000 0.784 62 P CB 0.247 32.020 31.700 0.122 0.000 0.923 63 G N 1.559 110.373 108.800 0.024 0.000 2.544 63 G HA2 0.284 4.244 3.960 -0.000 0.000 0.242 63 G HA3 0.284 4.244 3.960 -0.000 0.000 0.242 63 G C -0.619 174.337 174.900 0.094 0.000 1.247 63 G CA -0.290 44.772 45.100 -0.063 0.000 0.840 63 G HN 0.220 nan 8.290 nan 0.000 0.578 64 F N -0.297 119.691 119.950 0.062 0.000 2.410 64 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 64 F C 0.870 176.718 175.800 0.080 0.000 1.134 64 F CA -1.274 56.766 58.000 0.066 0.000 1.227 64 F CB 0.929 39.968 39.000 0.064 0.000 1.194 64 F HN 0.131 nan 8.300 nan 0.000 0.571 65 I N 2.230 122.983 120.570 0.306 0.000 2.354 65 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 65 I C -0.624 175.610 176.117 0.196 0.000 1.007 65 I CA -0.537 60.894 61.300 0.218 0.000 1.167 65 I CB 1.167 39.265 38.000 0.163 0.000 1.320 65 I HN 0.345 nan 8.210 nan 0.000 0.458 66 D N 6.046 126.572 120.400 0.209 0.000 2.373 66 D HA 0.125 4.765 4.640 -0.000 0.000 0.227 66 D C 0.622 177.040 176.300 0.198 0.000 1.091 66 D CA -0.365 53.761 54.000 0.209 0.000 0.840 66 D CB 1.295 42.256 40.800 0.268 0.000 1.060 66 D HN 0.626 nan 8.370 nan 0.000 0.502 67 Q N 2.233 122.137 119.800 0.173 0.000 2.320 67 Q HA 0.033 4.372 4.340 -0.000 0.000 0.201 67 Q C -0.326 175.763 176.000 0.148 0.000 0.910 67 Q CA 0.233 56.126 55.803 0.150 0.000 0.946 67 Q CB 0.095 28.911 28.738 0.130 0.000 1.062 67 Q HN 0.408 nan 8.270 nan 0.000 0.503 68 H N 0.050 119.180 119.070 0.100 0.000 2.569 68 H HA 0.486 5.042 4.556 -0.001 0.000 0.247 68 H C -1.825 173.566 175.328 0.105 0.000 1.346 68 H CA -0.522 55.570 56.048 0.073 0.000 1.502 68 H CB 0.909 30.718 29.762 0.079 0.000 1.512 68 H HN 0.050 nan 8.280 nan 0.000 0.502 69 V N 3.669 123.635 119.914 0.087 0.000 2.638 69 V HA 0.118 4.238 4.120 -0.000 0.000 0.306 69 V C -0.024 176.073 176.094 0.005 0.000 1.052 69 V CA -0.922 61.491 62.300 0.189 0.000 0.885 69 V CB 1.760 33.769 31.823 0.311 0.000 0.999 69 V HN 0.759 nan 8.190 nan 0.000 0.424 70 H N 5.712 124.879 119.070 0.162 0.000 3.045 70 H HA 0.236 4.792 4.556 -0.001 0.000 0.254 70 H C 1.114 176.513 175.328 0.118 0.000 1.747 70 H CA -0.062 56.051 56.048 0.107 0.000 1.444 70 H CB 0.455 30.268 29.762 0.085 0.000 1.778 70 H HN 0.558 nan 8.280 nan 0.000 0.544 71 L N 1.636 122.946 121.223 0.144 0.000 1.997 71 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 71 L C 2.283 179.225 176.870 0.119 0.000 1.074 71 L CA 1.826 56.743 54.840 0.128 0.000 0.763 71 L CB -0.349 41.755 42.059 0.076 0.000 0.890 71 L HN 0.537 nan 8.230 nan 0.000 0.434 72 I N -2.459 118.172 120.570 0.103 0.000 3.564 72 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 72 I C 0.896 177.068 176.117 0.092 0.000 1.289 72 I CA 0.275 61.628 61.300 0.088 0.000 1.325 72 I CB -0.646 37.397 38.000 0.072 0.000 1.039 72 I HN 0.215 nan 8.210 nan 0.000 0.474 73 G N -0.163 108.710 108.800 0.121 0.000 2.612 73 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 73 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 73 G C -0.437 174.513 174.900 0.082 0.000 1.274 73 G CA -0.646 44.509 45.100 0.092 0.000 0.849 73 G HN 0.783 nan 8.290 nan 0.000 0.595 74 G N -1.660 107.139 108.800 -0.001 0.000 3.000 74 G HA2 0.987 4.947 3.960 -0.000 0.000 0.170 74 G HA3 0.987 4.947 3.960 -0.000 0.000 0.170 74 G C 1.249 176.086 174.900 -0.105 0.000 1.160 74 G CA 1.398 46.456 45.100 -0.071 0.000 0.945 74 G HN 2.816 nan 8.290 nan 0.000 0.593 75 G N -1.147 107.552 108.800 -0.167 0.000 2.569 75 G HA2 0.346 4.305 3.960 -0.000 0.000 0.259 75 G HA3 0.346 4.305 3.960 -0.000 0.000 0.259 75 G C 1.502 176.342 174.900 -0.100 0.000 1.263 75 G CA 1.735 46.757 45.100 -0.129 0.000 0.928 75 G HN 2.700 nan 8.290 nan 0.000 0.572 76 G N -2.183 106.576 108.800 -0.068 0.000 2.176 76 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.232 76 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.232 76 G C 0.790 175.673 174.900 -0.028 0.000 0.986 76 G CA 1.091 46.162 45.100 -0.048 0.000 0.643 76 G HN 1.328 nan 8.290 nan 0.000 0.522 77 E N 0.318 120.509 120.200 -0.015 0.000 2.209 77 E HA 0.227 4.576 4.350 -0.000 0.000 0.196 77 E C 2.139 178.777 176.600 0.063 0.000 0.993 77 E CA 1.455 57.892 56.400 0.062 0.000 0.819 77 E CB -0.074 29.724 29.700 0.164 0.000 0.745 77 E HN 1.002 nan 8.360 nan 0.000 0.477 78 A N 0.246 123.069 122.820 0.005 0.000 2.965 78 A HA 0.607 4.926 4.320 -0.000 0.000 0.304 78 A C 0.541 178.119 177.584 -0.010 0.000 1.214 78 A CA 0.162 52.193 52.037 -0.009 0.000 0.977 78 A CB -0.526 18.446 19.000 -0.048 0.000 1.127 78 A HN 0.187 nan 8.150 nan 0.000 0.572 79 G N 0.294 109.094 108.800 -0.001 0.000 2.795 79 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.664 79 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.664 79 G C -1.506 173.385 174.900 -0.015 0.000 1.381 79 G CA -0.319 44.778 45.100 -0.006 0.000 0.853 79 G HN 0.133 nan 8.290 nan 0.000 0.545 80 P HA -0.138 nan 4.420 nan 0.000 0.217 80 P C 2.093 179.384 177.300 -0.016 0.000 1.148 80 P CA 2.955 66.047 63.100 -0.013 0.000 0.828 80 P CB -0.312 31.383 31.700 -0.009 0.000 0.783 81 T N -3.694 110.850 114.554 -0.017 0.000 2.915 81 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 81 T C 1.516 176.201 174.700 -0.026 0.000 1.071 81 T CA 1.690 63.778 62.100 -0.019 0.000 1.132 81 T CB -1.730 67.127 68.868 -0.019 0.000 0.878 81 T HN 0.243 nan 8.240 nan 0.000 0.479 82 T N -0.344 114.192 114.554 -0.031 0.000 3.317 82 T HA 0.242 4.591 4.350 -0.000 0.000 0.250 82 T C 0.578 175.252 174.700 -0.043 0.000 1.106 82 T CA -0.658 61.417 62.100 -0.042 0.000 0.986 82 T CB -0.607 68.231 68.868 -0.050 0.000 1.010 82 T HN 0.360 nan 8.240 nan 0.000 0.560 83 R N 2.913 123.393 120.500 -0.033 0.000 2.316 83 R HA 0.336 4.676 4.340 -0.000 0.000 0.314 83 R C 0.647 176.932 176.300 -0.024 0.000 1.069 83 R CA -0.189 55.893 56.100 -0.030 0.000 0.959 83 R CB 0.532 30.822 30.300 -0.018 0.000 0.987 83 R HN 0.483 nan 8.270 nan 0.000 0.446 84 T N 1.360 115.896 114.554 -0.029 0.000 2.904 84 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 84 T C -1.997 172.711 174.700 0.013 0.000 1.018 84 T CA -1.794 60.298 62.100 -0.015 0.000 1.075 84 T CB 1.128 69.978 68.868 -0.030 0.000 0.986 84 T HN 0.281 nan 8.240 nan 0.000 0.523 85 P HA 0.216 nan 4.420 nan 0.000 0.274 85 P C -0.008 177.332 177.300 0.067 0.000 1.256 85 P CA -0.629 62.495 63.100 0.041 0.000 0.795 85 P CB 0.374 32.098 31.700 0.041 0.000 1.038 86 E N -0.275 119.967 120.200 0.070 0.000 2.409 86 E HA 0.230 4.580 4.350 -0.000 0.000 0.257 86 E C -0.688 175.978 176.600 0.110 0.000 1.150 86 E CA -0.870 55.584 56.400 0.089 0.000 0.942 86 E CB 0.221 29.966 29.700 0.075 0.000 0.979 86 E HN 0.051 nan 8.360 nan 0.000 0.447 87 V N 1.187 121.179 119.914 0.130 0.000 2.583 87 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 87 V C 0.323 176.469 176.094 0.086 0.000 1.051 87 V CA -0.144 62.247 62.300 0.151 0.000 1.010 87 V CB 0.889 32.833 31.823 0.201 0.000 0.988 87 V HN 0.803 nan 8.190 nan 0.000 0.478 88 A N 3.782 126.646 122.820 0.073 0.000 2.301 88 A HA 0.574 4.894 4.320 -0.000 0.000 0.312 88 A C 0.769 178.341 177.584 -0.020 0.000 1.182 88 A CA -0.517 51.541 52.037 0.034 0.000 0.826 88 A CB 0.768 19.794 19.000 0.043 0.000 1.134 88 A HN 0.942 nan 8.150 nan 0.000 0.501 89 L N 3.593 124.796 121.223 -0.033 0.000 1.997 89 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 89 L C 2.682 179.501 176.870 -0.084 0.000 1.074 89 L CA 3.356 58.156 54.840 -0.067 0.000 0.763 89 L CB -0.590 41.433 42.059 -0.061 0.000 0.890 89 L HN 0.900 nan 8.230 nan 0.000 0.434 90 S N -0.815 114.851 115.700 -0.057 0.000 2.402 90 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 90 S C 2.089 176.652 174.600 -0.061 0.000 1.030 90 S CA 1.141 59.309 58.200 -0.055 0.000 1.003 90 S CB -0.775 62.406 63.200 -0.032 0.000 0.813 90 S HN 0.567 nan 8.310 nan 0.000 0.477 91 R N 0.550 121.014 120.500 -0.059 0.000 2.189 91 R HA 0.163 4.503 4.340 -0.000 0.000 0.223 91 R C 2.142 178.305 176.300 -0.228 0.000 1.092 91 R CA 1.024 57.092 56.100 -0.053 0.000 0.989 91 R CB -0.540 29.791 30.300 0.052 0.000 0.876 91 R HN 0.493 nan 8.270 nan 0.000 0.457 92 L N -0.294 120.729 121.223 -0.332 0.000 2.084 92 L HA -0.080 4.260 4.340 -0.000 0.000 0.202 92 L C 2.675 179.423 176.870 -0.202 0.000 1.074 92 L CA 1.485 56.069 54.840 -0.428 0.000 0.757 92 L CB -0.804 41.029 42.059 -0.377 0.000 0.918 92 L HN 0.210 nan 8.230 nan 0.000 0.444 93 T N -2.546 111.920 114.554 -0.147 0.000 2.720 93 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 93 T C 1.573 176.217 174.700 -0.094 0.000 1.037 93 T CA 1.389 63.422 62.100 -0.112 0.000 1.144 93 T CB -0.476 68.330 68.868 -0.104 0.000 0.864 93 T HN 0.324 nan 8.240 nan 0.000 0.444 94 E N 1.577 121.733 120.200 -0.074 0.000 2.333 94 E HA 0.067 4.417 4.350 -0.000 0.000 0.198 94 E C 2.082 178.676 176.600 -0.011 0.000 1.007 94 E CA 0.773 57.149 56.400 -0.040 0.000 0.845 94 E CB -0.214 29.476 29.700 -0.016 0.000 0.766 94 E HN 0.731 nan 8.360 nan 0.000 0.507 95 A N -0.123 122.695 122.820 -0.004 0.000 2.345 95 A HA 0.363 4.683 4.320 -0.000 0.000 0.225 95 A C 1.578 179.215 177.584 0.088 0.000 1.243 95 A CA 0.637 52.725 52.037 0.086 0.000 0.875 95 A CB 0.073 19.175 19.000 0.170 0.000 0.929 95 A HN 0.296 nan 8.150 nan 0.000 0.502 96 G N -1.524 107.233 108.800 -0.072 0.000 2.194 96 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 96 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 96 G C 0.192 174.926 174.900 -0.277 0.000 0.987 96 G CA 0.031 44.932 45.100 -0.330 0.000 0.635 96 G HN 0.794 nan 8.290 nan 0.000 0.520 97 V N 2.211 122.105 119.914 -0.032 0.000 2.508 97 V HA 0.501 4.621 4.120 -0.000 0.000 0.281 97 V C 1.474 177.558 176.094 -0.016 0.000 1.041 97 V CA 1.162 63.487 62.300 0.042 0.000 1.016 97 V CB 1.098 32.940 31.823 0.032 0.000 0.984 97 V HN 0.684 nan 8.190 nan 0.000 0.478 98 T N -0.352 114.221 114.554 0.032 0.000 2.975 98 T HA 0.239 4.588 4.350 -0.000 0.000 0.261 98 T C 0.542 175.291 174.700 0.081 0.000 0.984 98 T CA -0.105 62.012 62.100 0.029 0.000 0.911 98 T CB 0.440 69.323 68.868 0.025 0.000 1.127 98 T HN 0.456 nan 8.240 nan 0.000 0.514 99 S N 0.394 116.179 115.700 0.142 0.000 2.548 99 S HA 0.768 5.237 4.470 -0.000 0.000 0.276 99 S C -1.493 173.251 174.600 0.240 0.000 1.129 99 S CA -0.603 57.741 58.200 0.241 0.000 0.931 99 S CB 2.421 65.817 63.200 0.326 0.000 1.068 99 S HN 0.322 nan 8.310 nan 0.000 0.480 100 V N 3.590 123.664 119.914 0.268 0.000 3.087 100 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 100 V C -1.590 174.671 176.094 0.278 0.000 1.187 100 V CA -0.458 61.976 62.300 0.223 0.000 0.999 100 V CB 2.311 34.211 31.823 0.128 0.000 1.049 100 V HN 0.637 nan 8.190 nan 0.000 0.431 101 V N 4.702 124.744 119.914 0.214 0.000 2.378 101 V HA 0.760 4.880 4.120 -0.000 0.000 0.288 101 V C 0.653 176.797 176.094 0.083 0.000 1.016 101 V CA 0.107 62.518 62.300 0.185 0.000 0.840 101 V CB 1.334 33.240 31.823 0.140 0.000 0.994 101 V HN 1.073 nan 8.190 nan 0.000 0.431 102 G N 4.465 113.303 108.800 0.063 0.000 2.412 102 G HA2 0.763 4.723 3.960 -0.000 0.000 0.318 102 G HA3 0.763 4.723 3.960 -0.000 0.000 0.318 102 G C -1.055 173.798 174.900 -0.078 0.000 1.146 102 G CA -0.385 44.707 45.100 -0.012 0.000 0.882 102 G HN 0.749 nan 8.290 nan 0.000 0.501 103 L N -1.060 120.052 121.223 -0.184 0.000 2.630 103 L HA 0.730 5.070 4.340 -0.000 0.000 0.258 103 L C -0.667 176.083 176.870 -0.200 0.000 1.072 103 L CA -1.267 53.449 54.840 -0.206 0.000 0.885 103 L CB 0.883 42.763 42.059 -0.300 0.000 1.502 103 L HN 0.411 nan 8.230 nan 0.000 0.406 104 L N -0.616 120.557 121.223 -0.085 0.000 2.331 104 L HA 0.953 5.293 4.340 -0.000 0.000 0.268 104 L C 0.597 177.534 176.870 0.112 0.000 1.015 104 L CA -0.191 54.664 54.840 0.024 0.000 0.807 104 L CB 1.609 43.673 42.059 0.009 0.000 1.293 104 L HN 0.997 nan 8.230 nan 0.000 0.451 105 G N -0.911 107.958 108.800 0.115 0.000 3.392 105 G HA2 0.193 4.153 3.960 -0.000 0.000 0.185 105 G HA3 0.193 4.153 3.960 -0.000 0.000 0.185 105 G C 0.636 175.163 174.900 -0.622 0.000 1.206 105 G CA 0.394 45.471 45.100 -0.038 0.000 0.776 105 G HN 0.491 nan 8.290 nan 0.000 0.697 106 T N 0.621 114.541 114.554 -1.056 0.000 2.708 106 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 106 T C 0.660 175.113 174.700 -0.412 0.000 1.037 106 T CA 1.485 62.945 62.100 -1.066 0.000 1.146 106 T CB -0.195 68.222 68.868 -0.751 0.000 0.865 106 T HN 0.360 nan 8.240 nan 0.000 0.435 107 D N 1.521 121.755 120.400 -0.277 0.000 2.295 107 D HA 0.235 4.874 4.640 -0.000 0.000 0.248 107 D C 0.181 176.389 176.300 -0.153 0.000 1.154 107 D CA -0.316 53.583 54.000 -0.168 0.000 0.857 107 D CB 0.754 41.476 40.800 -0.130 0.000 1.117 107 D HN 0.222 nan 8.370 nan 0.000 0.468 108 S N 3.115 118.721 115.700 -0.156 0.000 2.941 108 S HA 0.212 4.681 4.470 -0.000 0.000 0.251 108 S C 1.204 175.631 174.600 -0.289 0.000 1.029 108 S CA -0.570 57.510 58.200 -0.201 0.000 1.062 108 S CB -0.100 63.022 63.200 -0.131 0.000 0.977 108 S HN 0.487 nan 8.310 nan 0.000 0.552 109 I N 1.875 122.299 120.570 -0.243 0.000 2.947 109 I HA 0.060 4.230 4.170 -0.000 0.000 0.263 109 I C 2.406 178.384 176.117 -0.230 0.000 1.130 109 I CA 1.179 62.354 61.300 -0.210 0.000 1.448 109 I CB -0.721 37.216 38.000 -0.105 0.000 1.222 109 I HN 0.553 nan 8.210 nan 0.000 0.453 110 S N 0.655 116.262 115.700 -0.154 0.000 2.548 110 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 110 S C 0.872 175.454 174.600 -0.030 0.000 0.976 110 S CA -0.269 57.924 58.200 -0.011 0.000 0.908 110 S CB 0.141 63.344 63.200 0.006 0.000 0.781 110 S HN 0.133 nan 8.310 nan 0.000 0.519 111 R N 1.998 122.332 120.500 -0.276 0.000 2.387 111 R HA 0.564 4.904 4.340 -0.000 0.000 0.314 111 R C -1.458 174.600 176.300 -0.402 0.000 0.958 111 R CA -0.333 55.663 56.100 -0.173 0.000 0.846 111 R CB 0.825 31.073 30.300 -0.087 0.000 1.147 111 R HN 0.458 nan 8.270 nan 0.000 0.447 112 H N 1.750 120.816 119.070 -0.005 0.000 2.690 112 H HA 0.309 4.864 4.556 -0.000 0.000 0.368 112 H C -1.685 173.641 175.328 -0.003 0.000 1.150 112 H CA -1.976 54.067 56.048 -0.008 0.000 1.174 112 H CB 1.534 31.290 29.762 -0.011 0.000 1.684 112 H HN 0.221 nan 8.280 nan 0.000 0.538 113 P HA -0.145 nan 4.420 nan 0.000 0.216 113 P C 0.671 178.005 177.300 0.057 0.000 1.150 113 P CA 1.208 64.343 63.100 0.058 0.000 0.837 113 P CB 0.523 32.246 31.700 0.038 0.000 0.786 114 E N -0.190 120.050 120.200 0.066 0.000 2.110 114 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 114 E C 2.191 178.811 176.600 0.034 0.000 0.988 114 E CA 1.540 57.962 56.400 0.037 0.000 0.804 114 E CB -0.824 28.887 29.700 0.018 0.000 0.745 114 E HN 0.214 nan 8.360 nan 0.000 0.458 115 S N 0.606 116.340 115.700 0.057 0.000 2.355 115 S HA -0.127 4.342 4.470 -0.000 0.000 0.222 115 S C 1.857 176.483 174.600 0.043 0.000 1.031 115 S CA 0.882 59.112 58.200 0.049 0.000 0.993 115 S CB -0.299 62.947 63.200 0.077 0.000 0.859 115 S HN 0.174 nan 8.310 nan 0.000 0.453 116 L N 1.642 122.895 121.223 0.049 0.000 2.083 116 L HA 0.038 4.377 4.340 -0.000 0.000 0.209 116 L C 2.016 178.899 176.870 0.022 0.000 1.083 116 L CA 1.351 56.212 54.840 0.035 0.000 0.752 116 L CB -0.681 41.396 42.059 0.030 0.000 0.899 116 L HN 0.295 nan 8.230 nan 0.000 0.433 117 L N -0.116 121.119 121.223 0.020 0.000 2.056 117 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 117 L C 2.482 179.350 176.870 -0.003 0.000 1.078 117 L CA 1.983 56.828 54.840 0.008 0.000 0.749 117 L CB -1.049 41.016 42.059 0.010 0.000 0.901 117 L HN 0.232 nan 8.230 nan 0.000 0.433 118 A N -0.421 122.401 122.820 0.003 0.000 1.972 118 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 118 A C 2.325 179.907 177.584 -0.003 0.000 1.169 118 A CA 1.886 53.922 52.037 -0.001 0.000 0.635 118 A CB -0.605 18.398 19.000 0.005 0.000 0.810 118 A HN 0.464 nan 8.150 nan 0.000 0.446 119 K N -0.307 120.097 120.400 0.007 0.000 2.097 119 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 119 K C 1.845 178.437 176.600 -0.013 0.000 1.050 119 K CA 2.134 58.426 56.287 0.009 0.000 0.938 119 K CB -0.826 31.689 32.500 0.026 0.000 0.718 119 K HN 0.358 nan 8.250 nan 0.000 0.442 120 T N 0.603 115.144 114.554 -0.021 0.000 2.746 120 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 120 T C 1.736 176.383 174.700 -0.088 0.000 1.039 120 T CA 1.391 63.459 62.100 -0.053 0.000 1.142 120 T CB -0.143 68.696 68.868 -0.048 0.000 0.866 120 T HN 0.289 nan 8.240 nan 0.000 0.444 121 R N 0.863 121.321 120.500 -0.070 0.000 2.115 121 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 121 R C 2.818 179.075 176.300 -0.071 0.000 1.100 121 R CA 0.989 57.041 56.100 -0.081 0.000 0.980 121 R CB -0.393 29.871 30.300 -0.059 0.000 0.875 121 R HN 0.336 nan 8.270 nan 0.000 0.445 122 A N 1.544 124.335 122.820 -0.048 0.000 1.908 122 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 122 A C 2.162 179.710 177.584 -0.060 0.000 1.181 122 A CA 1.209 53.220 52.037 -0.042 0.000 0.627 122 A CB -0.530 18.460 19.000 -0.016 0.000 0.818 122 A HN 0.175 nan 8.150 nan 0.000 0.445 123 L N -0.367 120.816 121.223 -0.067 0.000 2.141 123 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 123 L C 2.303 179.111 176.870 -0.104 0.000 1.094 123 L CA 1.035 55.828 54.840 -0.079 0.000 0.763 123 L CB -0.623 41.392 42.059 -0.072 0.000 0.908 123 L HN 0.415 nan 8.230 nan 0.000 0.437 124 N N 0.008 118.630 118.700 -0.131 0.000 2.188 124 N HA -0.196 4.543 4.740 -0.000 0.000 0.184 124 N C 1.777 177.222 175.510 -0.108 0.000 1.018 124 N CA 1.158 54.117 53.050 -0.152 0.000 0.858 124 N CB 0.025 38.396 38.487 -0.194 0.000 0.989 124 N HN 0.416 nan 8.380 nan 0.000 0.426 125 E N 0.929 121.074 120.200 -0.091 0.000 2.106 125 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 125 E C 0.816 177.373 176.600 -0.073 0.000 0.984 125 E CA 0.818 57.173 56.400 -0.075 0.000 0.806 125 E CB 0.136 29.797 29.700 -0.065 0.000 0.750 125 E HN 0.414 nan 8.360 nan 0.000 0.458 126 E N -1.460 118.694 120.200 -0.076 0.000 2.502 126 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 126 E C 0.928 177.485 176.600 -0.072 0.000 1.062 126 E CA 0.332 56.687 56.400 -0.076 0.000 0.867 126 E CB 0.675 30.327 29.700 -0.079 0.000 0.888 126 E HN 0.405 nan 8.360 nan 0.000 0.510 127 G N 1.230 109.987 108.800 -0.070 0.000 2.380 127 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 127 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 127 G C 0.404 175.269 174.900 -0.059 0.000 1.001 127 G CA 0.040 45.103 45.100 -0.060 0.000 0.668 127 G HN 0.296 nan 8.290 nan 0.000 0.483 128 I N -0.927 119.600 120.570 -0.071 0.000 3.830 128 I HA 0.896 5.066 4.170 -0.000 0.000 0.272 128 I C 0.033 176.090 176.117 -0.100 0.000 1.333 128 I CA -1.058 60.205 61.300 -0.062 0.000 1.006 128 I CB 1.743 39.711 38.000 -0.054 0.000 1.472 128 I HN -0.009 nan 8.210 nan 0.000 0.604 129 S N 0.783 116.428 115.700 -0.091 0.000 2.502 129 S HA 0.850 5.320 4.470 -0.000 0.000 0.304 129 S C -0.657 173.772 174.600 -0.286 0.000 1.097 129 S CA -0.575 57.474 58.200 -0.251 0.000 1.045 129 S CB 1.559 64.676 63.200 -0.138 0.000 1.019 129 S HN 0.920 nan 8.310 nan 0.000 0.481 130 A N 2.766 125.215 122.820 -0.619 0.000 2.520 130 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 130 A C -1.592 175.612 177.584 -0.632 0.000 1.051 130 A CA -0.759 51.057 52.037 -0.368 0.000 0.690 130 A CB 1.287 20.177 19.000 -0.185 0.000 1.281 130 A HN 0.770 nan 8.150 nan 0.000 0.402 131 W N 0.638 121.941 121.300 0.005 0.000 3.060 131 W HA 0.722 5.382 4.660 0.000 0.000 0.346 131 W C -0.323 176.190 176.519 -0.009 0.000 1.194 131 W CA -0.497 56.847 57.345 -0.002 0.000 1.105 131 W CB 2.067 31.526 29.460 -0.000 0.000 1.487 131 W HN 0.942 nan 8.180 nan 0.000 0.592 132 M N 0.485 120.224 119.600 0.232 0.000 2.683 132 M HA 0.696 5.176 4.480 -0.000 0.000 0.274 132 M C -1.966 174.376 176.300 0.071 0.000 1.272 132 M CA -0.990 54.375 55.300 0.107 0.000 0.833 132 M CB 2.480 35.112 32.600 0.053 0.000 1.708 132 M HN 0.215 nan 8.290 nan 0.000 0.463 133 L N 0.696 121.929 121.223 0.016 0.000 2.334 133 L HA 0.652 4.992 4.340 -0.000 0.000 0.276 133 L C 0.235 177.097 176.870 -0.013 0.000 1.014 133 L CA -0.727 54.108 54.840 -0.010 0.000 0.815 133 L CB 1.947 43.978 42.059 -0.047 0.000 1.268 133 L HN 0.887 nan 8.230 nan 0.000 0.428 134 T N 0.686 115.232 114.554 -0.013 0.000 2.824 134 T HA 0.682 5.032 4.350 -0.000 0.000 0.277 134 T C 0.312 175.003 174.700 -0.016 0.000 0.975 134 T CA 0.708 62.803 62.100 -0.008 0.000 0.966 134 T CB 1.181 70.048 68.868 -0.002 0.000 1.054 134 T HN 0.994 nan 8.240 nan 0.000 0.533 135 G N 0.386 109.182 108.800 -0.006 0.000 2.681 135 G HA2 0.407 4.367 3.960 -0.000 0.000 0.220 135 G HA3 0.407 4.367 3.960 -0.000 0.000 0.220 135 G C -0.167 174.742 174.900 0.014 0.000 1.353 135 G CA -0.247 44.854 45.100 0.001 0.000 0.872 135 G HN 1.784 nan 8.290 nan 0.000 0.557 136 A N -3.714 119.133 122.820 0.045 0.000 3.287 136 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 136 A C 0.553 178.250 177.584 0.188 0.000 1.086 136 A CA 0.712 52.810 52.037 0.102 0.000 0.586 136 A CB -0.679 18.360 19.000 0.066 0.000 1.539 136 A HN 1.600 nan 8.150 nan 0.000 0.694 137 Y N 1.183 121.470 120.300 -0.021 0.000 2.128 137 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 137 Y C 1.587 177.470 175.900 -0.028 0.000 1.154 137 Y CA 1.918 59.990 58.100 -0.046 0.000 1.149 137 Y CB -0.665 37.743 38.460 -0.086 0.000 0.976 137 Y HN 0.617 nan 8.280 nan 0.000 0.505 138 H N 0.829 119.966 119.070 0.112 0.000 3.094 138 H HA 0.153 4.709 4.556 -0.000 0.000 0.320 138 H C -0.936 174.385 175.328 -0.012 0.000 1.000 138 H CA 0.543 56.607 56.048 0.027 0.000 1.413 138 H CB 0.361 30.122 29.762 -0.002 0.000 1.405 138 H HN -0.096 nan 8.280 nan 0.000 0.586 139 V N 8.662 128.270 119.914 -0.510 0.000 2.577 139 V HA 0.217 4.336 4.120 -0.000 0.000 0.303 139 V C -2.036 173.767 176.094 -0.486 0.000 1.042 139 V CA -1.585 60.544 62.300 -0.286 0.000 0.872 139 V CB 1.877 33.589 31.823 -0.185 0.000 0.998 139 V HN 0.747 nan 8.190 nan 0.000 0.423 140 P HA 0.193 nan 4.420 nan 0.000 0.271 140 P C -0.227 177.187 177.300 0.190 0.000 1.233 140 P CA -0.079 63.031 63.100 0.016 0.000 0.789 140 P CB 0.392 32.112 31.700 0.034 0.000 0.951 141 S N 1.205 116.959 115.700 0.090 0.000 2.564 141 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 141 S C 0.344 174.980 174.600 0.060 0.000 1.333 141 S CA -0.575 57.675 58.200 0.083 0.000 1.048 141 S CB 0.131 63.346 63.200 0.024 0.000 0.900 141 S HN 0.251 nan 8.310 nan 0.000 0.505 142 R N 2.207 122.727 120.500 0.034 0.000 2.196 142 R HA 0.331 4.671 4.340 -0.000 0.000 0.340 142 R C 0.483 176.785 176.300 0.003 0.000 1.043 142 R CA -0.301 55.793 56.100 -0.009 0.000 0.883 142 R CB 0.453 30.717 30.300 -0.060 0.000 1.078 142 R HN 0.779 nan 8.270 nan 0.000 0.462 143 T N -1.522 113.037 114.554 0.009 0.000 2.919 143 T HA 0.430 4.779 4.350 -0.000 0.000 0.282 143 T C 1.318 176.029 174.700 0.019 0.000 1.020 143 T CA -0.879 61.229 62.100 0.013 0.000 0.994 143 T CB 1.040 69.915 68.868 0.012 0.000 1.180 143 T HN 0.330 nan 8.240 nan 0.000 0.566 144 I N 0.698 121.279 120.570 0.019 0.000 2.339 144 I HA -0.009 4.161 4.170 -0.000 0.000 0.245 144 I C 2.774 178.900 176.117 0.016 0.000 1.096 144 I CA 1.307 62.620 61.300 0.021 0.000 1.408 144 I CB -0.234 37.777 38.000 0.019 0.000 1.092 144 I HN 0.935 nan 8.210 nan 0.000 0.423 145 T N -2.340 112.223 114.554 0.014 0.000 3.081 145 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 145 T C 1.492 176.199 174.700 0.013 0.000 1.100 145 T CA 0.518 62.625 62.100 0.012 0.000 1.038 145 T CB 0.596 69.471 68.868 0.011 0.000 0.962 145 T HN 0.540 nan 8.240 nan 0.000 0.516 146 G N 0.396 109.204 108.800 0.014 0.000 2.194 146 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.236 146 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.236 146 G C 0.117 175.028 174.900 0.018 0.000 0.987 146 G CA 0.172 45.282 45.100 0.016 0.000 0.635 146 G HN 1.269 nan 8.290 nan 0.000 0.520 147 S N -1.021 114.688 115.700 0.015 0.000 2.575 147 S HA 0.598 5.067 4.470 -0.000 0.000 0.278 147 S C 1.231 175.836 174.600 0.008 0.000 1.139 147 S CA 0.347 58.556 58.200 0.014 0.000 0.954 147 S CB 1.958 65.167 63.200 0.015 0.000 1.054 147 S HN 0.770 nan 8.310 nan 0.000 0.483 148 V N 4.472 124.388 119.914 0.004 0.000 2.343 148 V HA -0.112 4.007 4.120 -0.000 0.000 0.247 148 V C 2.581 178.672 176.094 -0.006 0.000 1.051 148 V CA 2.478 64.775 62.300 -0.005 0.000 1.036 148 V CB -0.783 31.030 31.823 -0.016 0.000 0.654 148 V HN 1.007 nan 8.190 nan 0.000 0.451 149 E N 0.152 120.350 120.200 -0.003 0.000 2.077 149 E HA -0.294 4.055 4.350 -0.000 0.000 0.193 149 E C 2.302 178.902 176.600 0.001 0.000 0.989 149 E CA 1.703 58.101 56.400 -0.003 0.000 0.800 149 E CB -0.082 29.619 29.700 0.001 0.000 0.746 149 E HN 0.556 nan 8.360 nan 0.000 0.452 150 K N 0.116 120.519 120.400 0.005 0.000 2.025 150 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 150 K C 1.705 178.309 176.600 0.007 0.000 1.049 150 K CA 1.756 58.047 56.287 0.007 0.000 0.933 150 K CB 0.043 32.549 32.500 0.009 0.000 0.714 150 K HN 0.061 nan 8.250 nan 0.000 0.438 151 D N 0.080 120.484 120.400 0.007 0.000 2.104 151 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 151 D C 1.804 178.110 176.300 0.010 0.000 0.994 151 D CA 1.260 55.265 54.000 0.009 0.000 0.830 151 D CB -0.133 40.672 40.800 0.008 0.000 0.959 151 D HN 0.018 nan 8.370 nan 0.000 0.452 152 V N 0.743 120.659 119.914 0.004 0.000 2.515 152 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 152 V C 2.352 178.450 176.094 0.006 0.000 1.058 152 V CA 1.641 63.943 62.300 0.003 0.000 1.064 152 V CB -0.770 31.047 31.823 -0.010 0.000 0.675 152 V HN 0.194 nan 8.190 nan 0.000 0.461 153 A N 0.701 123.524 122.820 0.005 0.000 1.897 153 A HA -0.045 4.274 4.320 -0.000 0.000 0.215 153 A C 2.151 179.742 177.584 0.011 0.000 1.181 153 A CA 1.841 53.881 52.037 0.006 0.000 0.620 153 A CB -0.354 18.649 19.000 0.004 0.000 0.821 153 A HN 0.681 nan 8.150 nan 0.000 0.443 154 I N -3.597 116.980 120.570 0.012 0.000 3.854 154 I HA 0.300 4.470 4.170 -0.000 0.000 0.312 154 I C -0.469 175.658 176.117 0.017 0.000 1.273 154 I CA -0.201 61.107 61.300 0.013 0.000 1.298 154 I CB 0.278 38.284 38.000 0.010 0.000 1.071 154 I HN -0.096 nan 8.210 nan 0.000 0.428 155 I N 4.467 125.049 120.570 0.020 0.000 2.301 155 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 155 I C 1.142 177.280 176.117 0.035 0.000 1.046 155 I CA -0.142 61.172 61.300 0.023 0.000 1.282 155 I CB 0.532 38.545 38.000 0.022 0.000 1.409 155 I HN 0.329 nan 8.210 nan 0.000 0.484 156 D N 7.346 127.765 120.400 0.032 0.000 2.133 156 D HA -0.270 4.370 4.640 -0.000 0.000 0.192 156 D C 1.258 177.610 176.300 0.086 0.000 1.001 156 D CA 1.611 55.640 54.000 0.049 0.000 0.844 156 D CB 0.041 40.860 40.800 0.031 0.000 0.944 156 D HN 0.340 nan 8.370 nan 0.000 0.447 157 R N 0.186 120.723 120.500 0.062 0.000 2.307 157 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 157 R C 0.193 176.599 176.300 0.177 0.000 1.000 157 R CA -0.200 55.959 56.100 0.097 0.000 1.023 157 R CB -0.707 29.586 30.300 -0.013 0.000 0.908 157 R HN 0.209 nan 8.270 nan 0.000 0.473 158 V N 2.979 122.962 119.914 0.115 0.000 2.461 158 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 158 V C 1.515 177.659 176.094 0.084 0.000 1.047 158 V CA -0.153 62.200 62.300 0.089 0.000 0.955 158 V CB 1.278 33.128 31.823 0.045 0.000 0.988 158 V HN 0.199 nan 8.190 nan 0.000 0.471 159 I N 1.694 122.300 120.570 0.060 0.000 4.154 159 I HA 0.755 4.925 4.170 -0.000 0.000 0.334 159 I C 0.645 176.736 176.117 -0.045 0.000 1.371 159 I CA 0.171 61.465 61.300 -0.009 0.000 1.110 159 I CB 0.561 38.516 38.000 -0.076 0.000 1.085 159 I HN 0.670 nan 8.210 nan 0.000 0.398 160 G N 0.497 109.281 108.800 -0.028 0.000 2.323 160 G HA2 0.404 4.364 3.960 -0.000 0.000 0.291 160 G HA3 0.404 4.364 3.960 -0.000 0.000 0.291 160 G C -1.954 172.918 174.900 -0.047 0.000 1.278 160 G CA 0.084 45.156 45.100 -0.047 0.000 0.860 160 G HN -0.012 nan 8.290 nan 0.000 0.504 164 A N 1.493 124.203 122.820 -0.183 0.000 2.318 164 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 164 A C -0.488 177.036 177.584 -0.099 0.000 1.159 164 A CA -0.344 51.516 52.037 -0.294 0.000 0.799 164 A CB 0.530 19.003 19.000 -0.878 0.000 1.194 164 A HN 2.010 nan 8.150 nan 0.000 0.479 165 I N -1.380 119.187 120.570 -0.006 0.000 3.042 165 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 165 I C 0.204 176.298 176.117 -0.039 0.000 1.117 165 I CA -0.921 60.375 61.300 -0.007 0.000 1.003 165 I CB 1.950 39.969 38.000 0.032 0.000 1.228 165 I HN 0.590 nan 8.210 nan 0.000 0.443 166 S N 1.249 116.921 115.700 -0.047 0.000 3.491 166 S HA -0.203 4.266 4.470 -0.000 0.000 0.371 166 S C -0.407 174.164 174.600 -0.049 0.000 0.980 166 S CA 1.288 59.458 58.200 -0.050 0.000 1.204 166 S CB -1.700 61.458 63.200 -0.069 0.000 0.915 166 S HN 0.950 nan 8.310 nan 0.000 0.482 167 D N -0.278 120.089 120.400 -0.056 0.000 2.934 167 D HA 0.152 4.792 4.640 -0.000 0.000 0.230 167 D C 0.948 177.150 176.300 -0.164 0.000 1.204 167 D CA -0.645 53.291 54.000 -0.106 0.000 0.873 167 D CB 0.864 41.638 40.800 -0.042 0.000 1.645 167 D HN 0.397 nan 8.370 nan 0.000 0.502 168 H N 2.339 121.363 119.070 -0.075 0.000 2.567 168 H HA 0.084 4.639 4.556 -0.001 0.000 0.276 168 H C 0.242 175.501 175.328 -0.115 0.000 1.016 168 H CA 0.394 56.372 56.048 -0.117 0.000 1.186 168 H CB 0.325 29.974 29.762 -0.190 0.000 1.351 168 H HN 0.212 nan 8.280 nan 0.000 0.605 169 R N 1.305 121.568 120.500 -0.395 0.000 2.509 169 R HA 0.114 4.453 4.340 -0.000 0.000 0.300 169 R C 0.562 176.879 176.300 0.030 0.000 0.985 169 R CA 0.199 56.219 56.100 -0.134 0.000 1.092 169 R CB 0.855 31.082 30.300 -0.122 0.000 1.237 169 R HN 0.295 nan 8.270 nan 0.000 0.546 170 S N -0.353 115.320 115.700 -0.045 0.000 2.641 170 S HA 0.342 4.811 4.470 -0.000 0.000 0.261 170 S C 0.978 175.555 174.600 -0.040 0.000 1.257 170 S CA -0.305 57.867 58.200 -0.047 0.000 0.983 170 S CB 1.559 64.711 63.200 -0.080 0.000 0.990 170 S HN 0.160 nan 8.310 nan 0.000 0.572 171 A N -0.264 122.494 122.820 -0.102 0.000 2.460 171 A HA 0.682 5.002 4.320 -0.000 0.000 0.258 171 A C 1.164 178.668 177.584 -0.134 0.000 1.300 171 A CA 0.187 52.125 52.037 -0.165 0.000 0.913 171 A CB -1.484 17.241 19.000 -0.458 0.000 1.031 171 A HN 2.290 nan 8.150 nan 0.000 0.512 172 A N 0.231 123.004 122.820 -0.079 0.000 2.791 172 A HA -0.090 4.229 4.320 -0.000 0.000 0.292 172 A C -1.378 176.178 177.584 -0.047 0.000 1.487 172 A CA 0.435 52.443 52.037 -0.047 0.000 0.760 172 A CB -2.315 16.668 19.000 -0.028 0.000 1.031 172 A HN 0.553 nan 8.150 nan 0.000 0.503 173 P HA 0.429 nan 4.420 nan 0.000 0.271 173 P C -0.132 177.196 177.300 0.047 0.000 1.218 173 P CA 0.290 63.374 63.100 -0.027 0.000 0.780 173 P CB 0.630 32.313 31.700 -0.029 0.000 0.901 174 D N 0.429 120.907 120.400 0.131 0.000 2.478 174 D HA 0.018 4.657 4.640 -0.000 0.000 0.263 174 D C 1.052 177.426 176.300 0.123 0.000 1.153 174 D CA -0.881 53.200 54.000 0.135 0.000 1.038 174 D CB 0.244 41.147 40.800 0.170 0.000 1.120 174 D HN 0.086 nan 8.370 nan 0.000 0.564 175 V N 0.102 120.077 119.914 0.101 0.000 2.427 175 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 175 V C 1.960 178.100 176.094 0.077 0.000 1.051 175 V CA 1.583 63.932 62.300 0.082 0.000 1.048 175 V CB -1.062 30.804 31.823 0.071 0.000 0.666 175 V HN 0.592 nan 8.190 nan 0.000 0.456 176 Y N 1.319 121.602 120.300 -0.028 0.000 2.128 176 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 176 Y C 2.351 178.169 175.900 -0.138 0.000 1.154 176 Y CA 2.407 60.439 58.100 -0.113 0.000 1.149 176 Y CB -0.882 37.453 38.460 -0.207 0.000 0.976 176 Y HN 0.571 nan 8.280 nan 0.000 0.505 177 H N -0.462 118.498 119.070 -0.184 0.000 2.319 177 H HA -0.200 4.355 4.556 -0.000 0.000 0.299 177 H C 2.370 177.569 175.328 -0.215 0.000 1.092 177 H CA 2.225 58.119 56.048 -0.255 0.000 1.302 177 H CB -0.370 29.341 29.762 -0.085 0.000 1.373 177 H HN 0.325 nan 8.280 nan 0.000 0.497 178 L N -0.209 121.021 121.223 0.011 0.000 1.994 178 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 178 L C 2.841 179.700 176.870 -0.018 0.000 1.071 178 L CA 0.937 55.792 54.840 0.025 0.000 0.745 178 L CB -0.631 41.488 42.059 0.100 0.000 0.892 178 L HN 0.375 nan 8.230 nan 0.000 0.431 179 A N 0.614 123.406 122.820 -0.047 0.000 1.892 179 A HA -0.323 3.996 4.320 -0.000 0.000 0.218 179 A C 2.014 179.535 177.584 -0.104 0.000 1.188 179 A CA 2.501 54.514 52.037 -0.041 0.000 0.631 179 A CB -0.977 18.014 19.000 -0.015 0.000 0.822 179 A HN 0.561 nan 8.150 nan 0.000 0.447 180 N N -0.566 117.962 118.700 -0.287 0.000 2.104 180 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 180 N C 1.826 177.248 175.510 -0.146 0.000 1.024 180 N CA 2.206 55.085 53.050 -0.286 0.000 0.853 180 N CB -0.357 37.737 38.487 -0.654 0.000 1.008 180 N HN 0.566 nan 8.380 nan 0.000 0.424 181 M N -0.405 119.116 119.600 -0.131 0.000 2.117 181 M HA -0.066 4.413 4.480 -0.000 0.000 0.262 181 M C 1.901 178.162 176.300 -0.066 0.000 1.065 181 M CA 1.823 57.075 55.300 -0.080 0.000 1.114 181 M CB -0.217 32.339 32.600 -0.073 0.000 1.361 181 M HN 0.275 nan 8.290 nan 0.000 0.408 182 A N 0.250 123.040 122.820 -0.049 0.000 1.930 182 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 182 A C 2.292 179.871 177.584 -0.009 0.000 1.175 182 A CA 1.652 53.677 52.037 -0.020 0.000 0.627 182 A CB -1.002 18.031 19.000 0.054 0.000 0.815 182 A HN 0.681 nan 8.150 nan 0.000 0.443 183 A N -0.335 122.478 122.820 -0.012 0.000 1.930 183 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 183 A C 1.939 179.516 177.584 -0.011 0.000 1.175 183 A CA 1.421 53.456 52.037 -0.004 0.000 0.627 183 A CB -0.396 18.604 19.000 -0.000 0.000 0.815 183 A HN 0.589 nan 8.150 nan 0.000 0.443 184 E N -0.538 119.648 120.200 -0.022 0.000 2.072 184 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 184 E C 2.260 178.848 176.600 -0.020 0.000 0.985 184 E CA 1.186 57.576 56.400 -0.018 0.000 0.801 184 E CB -0.190 29.497 29.700 -0.022 0.000 0.750 184 E HN 0.577 nan 8.360 nan 0.000 0.452 185 S N 0.612 116.294 115.700 -0.030 0.000 2.368 185 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 185 S C 2.022 176.603 174.600 -0.031 0.000 1.030 185 S CA 0.888 59.067 58.200 -0.035 0.000 0.999 185 S CB -0.055 63.114 63.200 -0.052 0.000 0.844 185 S HN 0.109 nan 8.310 nan 0.000 0.459 186 R N 0.964 121.450 120.500 -0.023 0.000 2.082 186 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 186 R C 2.160 178.448 176.300 -0.020 0.000 1.136 186 R CA 2.113 58.200 56.100 -0.021 0.000 0.935 186 R CB -1.242 29.054 30.300 -0.007 0.000 0.842 186 R HN 0.426 nan 8.270 nan 0.000 0.430 187 V N 0.386 120.292 119.914 -0.012 0.000 2.287 187 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 187 V C 2.534 178.622 176.094 -0.010 0.000 1.053 187 V CA 2.059 64.354 62.300 -0.008 0.000 1.027 187 V CB -1.211 30.611 31.823 -0.002 0.000 0.646 187 V HN 0.616 nan 8.190 nan 0.000 0.447 188 G N 0.016 108.808 108.800 -0.012 0.000 2.442 188 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 188 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 188 G C 1.620 176.511 174.900 -0.015 0.000 1.141 188 G CA 0.996 46.089 45.100 -0.010 0.000 0.763 188 G HN 0.596 nan 8.290 nan 0.000 0.554 189 G N 0.947 109.731 108.800 -0.025 0.000 2.418 189 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 189 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 189 G C 1.811 176.693 174.900 -0.030 0.000 1.158 189 G CA 0.856 45.934 45.100 -0.036 0.000 0.771 189 G HN 0.438 nan 8.290 nan 0.000 0.545 190 L N -0.005 121.203 121.223 -0.025 0.000 2.056 190 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 190 L C 2.884 179.746 176.870 -0.013 0.000 1.078 190 L CA 0.538 55.366 54.840 -0.020 0.000 0.749 190 L CB -0.482 41.568 42.059 -0.015 0.000 0.901 190 L HN 0.158 nan 8.230 nan 0.000 0.433 191 L N -0.311 120.907 121.223 -0.009 0.000 2.056 191 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 191 L C 2.438 179.307 176.870 -0.002 0.000 1.078 191 L CA 1.437 56.275 54.840 -0.004 0.000 0.749 191 L CB -1.023 41.035 42.059 -0.001 0.000 0.901 191 L HN 0.348 nan 8.230 nan 0.000 0.433 192 G N -1.382 107.417 108.800 -0.002 0.000 2.939 192 G HA2 0.252 4.211 3.960 -0.000 0.000 0.210 192 G HA3 0.252 4.211 3.960 -0.000 0.000 0.210 192 G C 1.107 176.009 174.900 0.003 0.000 1.160 192 G CA 0.434 45.537 45.100 0.004 0.000 0.770 192 G HN 0.513 nan 8.290 nan 0.000 0.543 193 G N 0.374 109.169 108.800 -0.008 0.000 2.248 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 193 G C 0.119 175.003 174.900 -0.026 0.000 1.082 193 G CA 0.221 45.313 45.100 -0.014 0.000 0.863 193 G HN 0.548 nan 8.290 nan 0.000 0.495 194 K N -0.840 119.536 120.400 -0.040 0.000 2.350 194 K HA 0.552 4.871 4.320 -0.000 0.000 0.241 194 K C -1.759 174.778 176.600 -0.104 0.000 0.994 194 K CA -1.784 54.463 56.287 -0.066 0.000 0.839 194 K CB 2.099 34.573 32.500 -0.044 0.000 1.244 194 K HN -0.079 nan 8.250 nan 0.000 0.443 195 P HA -0.148 nan 4.420 nan 0.000 0.216 195 P C 0.610 177.809 177.300 -0.168 0.000 1.150 195 P CA 1.507 64.483 63.100 -0.207 0.000 0.837 195 P CB 0.011 31.520 31.700 -0.318 0.000 0.786 196 G N 0.088 108.812 108.800 -0.127 0.000 2.298 196 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.287 196 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.287 196 G C 0.162 175.008 174.900 -0.089 0.000 1.075 196 G CA 0.139 45.186 45.100 -0.088 0.000 0.960 196 G HN 0.557 nan 8.290 nan 0.000 0.502 197 V N -2.761 117.087 119.914 -0.109 0.000 3.036 197 V HA 0.946 5.065 4.120 -0.000 0.000 0.308 197 V C 0.451 176.519 176.094 -0.043 0.000 1.070 197 V CA -0.135 62.124 62.300 -0.068 0.000 1.056 197 V CB 1.946 33.713 31.823 -0.093 0.000 1.084 197 V HN 0.507 nan 8.190 nan 0.000 0.471 198 T N 2.138 116.687 114.554 -0.008 0.000 2.840 198 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 198 T C -0.578 173.993 174.700 -0.215 0.000 0.991 198 T CA -0.307 61.688 62.100 -0.176 0.000 0.964 198 T CB 1.281 70.004 68.868 -0.242 0.000 0.954 198 T HN 0.705 nan 8.240 nan 0.000 0.438 199 V N 4.449 124.195 119.914 -0.281 0.000 2.394 199 V HA 0.525 4.644 4.120 -0.000 0.000 0.282 199 V C -0.849 175.056 176.094 -0.315 0.000 1.031 199 V CA -0.803 61.408 62.300 -0.148 0.000 0.881 199 V CB 0.584 32.381 31.823 -0.043 0.000 0.982 199 V HN 0.771 nan 8.190 nan 0.000 0.451 200 F N 3.296 123.203 119.950 -0.071 0.000 2.388 200 F HA 0.404 4.931 4.527 -0.000 0.000 0.358 200 F C 0.376 176.098 175.800 -0.130 0.000 1.122 200 F CA -0.805 57.133 58.000 -0.104 0.000 1.056 200 F CB 0.655 39.558 39.000 -0.162 0.000 1.155 200 F HN 0.654 nan 8.300 nan 0.000 0.461 201 H N 4.350 123.400 119.070 -0.032 0.000 2.899 201 H HA 0.379 4.935 4.556 -0.001 0.000 0.303 201 H C -0.672 174.630 175.328 -0.042 0.000 1.042 201 H CA -0.464 55.547 56.048 -0.061 0.000 1.479 201 H CB 0.591 30.269 29.762 -0.139 0.000 1.493 201 H HN 0.414 nan 8.280 nan 0.000 0.534 202 M N 4.747 124.007 119.600 -0.567 0.000 2.363 202 M HA 0.326 4.806 4.480 -0.000 0.000 0.343 202 M C 0.828 176.778 176.300 -0.584 0.000 1.165 202 M CA -0.387 54.656 55.300 -0.429 0.000 1.046 202 M CB 1.652 34.107 32.600 -0.242 0.000 1.648 202 M HN 0.886 nan 8.290 nan 0.000 0.452 203 G N 0.929 109.555 108.800 -0.290 0.000 2.782 203 G HA2 0.323 4.283 3.960 -0.000 0.000 0.201 203 G HA3 0.323 4.283 3.960 -0.000 0.000 0.201 203 G C -0.108 174.748 174.900 -0.074 0.000 1.374 203 G CA -0.228 44.793 45.100 -0.131 0.000 1.039 203 G HN 0.649 nan 8.290 nan 0.000 0.576 204 D N -0.431 119.961 120.400 -0.013 0.000 2.369 204 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 204 D C 1.296 177.605 176.300 0.016 0.000 1.077 204 D CA 0.051 54.058 54.000 0.012 0.000 0.842 204 D CB 0.513 41.343 40.800 0.050 0.000 0.947 204 D HN 0.216 nan 8.370 nan 0.000 0.509 205 S N 0.543 116.246 115.700 0.006 0.000 2.563 205 S HA -0.039 4.431 4.470 -0.000 0.000 0.284 205 S C 1.436 176.036 174.600 0.000 0.000 1.331 205 S CA -0.045 58.160 58.200 0.007 0.000 1.047 205 S CB 1.084 64.282 63.200 -0.004 0.000 0.859 205 S HN -0.018 nan 8.310 nan 0.000 0.514 206 K N 2.759 123.163 120.400 0.008 0.000 2.152 206 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 206 K C 2.074 178.675 176.600 0.001 0.000 1.048 206 K CA 1.844 58.135 56.287 0.007 0.000 0.933 206 K CB -0.148 32.359 32.500 0.011 0.000 0.721 206 K HN 0.798 nan 8.250 nan 0.000 0.447 207 K N 0.507 120.905 120.400 -0.003 0.000 2.281 207 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 207 K C 1.301 177.890 176.600 -0.020 0.000 1.046 207 K CA 0.943 57.227 56.287 -0.007 0.000 0.938 207 K CB -0.396 32.100 32.500 -0.006 0.000 0.737 207 K HN 0.083 nan 8.250 nan 0.000 0.458 208 A N 1.853 124.652 122.820 -0.035 0.000 5.264 208 A HA -0.306 4.014 4.320 -0.000 0.000 0.342 208 A C 1.335 178.848 177.584 -0.118 0.000 1.706 208 A CA 1.878 53.876 52.037 -0.064 0.000 0.706 208 A CB -1.574 17.404 19.000 -0.036 0.000 1.455 208 A HN 0.326 nan 8.150 nan 0.000 0.402 209 L N -0.034 121.111 121.223 -0.131 0.000 2.591 209 L HA -0.050 4.290 4.340 -0.000 0.000 0.228 209 L C 2.384 179.135 176.870 -0.199 0.000 1.133 209 L CA 1.108 55.783 54.840 -0.275 0.000 0.880 209 L CB -0.459 41.378 42.059 -0.370 0.000 1.033 209 L HN 0.788 nan 8.230 nan 0.000 0.450 210 Q N 1.694 121.494 119.800 0.000 0.000 2.065 210 Q HA -0.208 4.132 4.340 -0.000 0.000 0.213 210 Q C -0.651 175.354 176.000 0.009 0.000 1.012 210 Q CA 2.505 58.366 55.803 0.097 0.000 0.876 210 Q CB -1.455 27.320 28.738 0.061 0.000 0.954 210 Q HN 0.242 nan 8.270 nan 0.000 0.413 211 P HA -0.171 nan 4.420 nan 0.000 0.217 211 P C 1.145 178.335 177.300 -0.183 0.000 1.148 211 P CA 1.481 64.525 63.100 -0.094 0.000 0.834 211 P CB -0.293 31.350 31.700 -0.096 0.000 0.783 212 I N -2.730 117.610 120.570 -0.384 0.000 2.202 212 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 212 I C 2.394 178.329 176.117 -0.303 0.000 1.091 212 I CA 1.628 62.606 61.300 -0.535 0.000 1.368 212 I CB -1.070 36.389 38.000 -0.901 0.000 1.058 212 I HN -0.086 nan 8.210 nan 0.000 0.410 213 Y N 1.793 122.044 120.300 -0.081 0.000 2.128 213 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 213 Y C 2.476 178.369 175.900 -0.012 0.000 1.154 213 Y CA 1.299 59.388 58.100 -0.018 0.000 1.149 213 Y CB -0.993 37.458 38.460 -0.016 0.000 0.976 213 Y HN 0.230 nan 8.280 nan 0.000 0.505 214 D N 0.016 120.500 120.400 0.140 0.000 2.116 214 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 214 D C 2.375 178.714 176.300 0.064 0.000 0.998 214 D CA 1.280 55.331 54.000 0.084 0.000 0.836 214 D CB -0.818 40.015 40.800 0.055 0.000 0.951 214 D HN 0.334 nan 8.370 nan 0.000 0.449 215 L N 0.384 121.629 121.223 0.037 0.000 2.012 215 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 215 L C 2.352 179.257 176.870 0.058 0.000 1.073 215 L CA 1.127 55.992 54.840 0.042 0.000 0.748 215 L CB -0.205 41.868 42.059 0.024 0.000 0.891 215 L HN 0.037 nan 8.230 nan 0.000 0.431 216 L N -0.430 120.832 121.223 0.064 0.000 2.187 216 L HA -0.229 4.110 4.340 -0.000 0.000 0.213 216 L C 2.245 179.161 176.870 0.077 0.000 1.100 216 L CA 1.327 56.216 54.840 0.082 0.000 0.765 216 L CB -0.398 41.734 42.059 0.121 0.000 0.904 216 L HN 0.417 nan 8.230 nan 0.000 0.437 217 E N -0.745 119.501 120.200 0.077 0.000 2.442 217 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 217 E C 0.966 177.597 176.600 0.052 0.000 1.030 217 E CA 0.142 56.578 56.400 0.060 0.000 0.869 217 E CB 0.188 29.921 29.700 0.056 0.000 0.857 217 E HN 0.483 nan 8.360 nan 0.000 0.505 218 N N 0.467 119.202 118.700 0.058 0.000 2.238 218 N HA 0.089 4.829 4.740 -0.000 0.000 0.222 218 N C -0.185 175.362 175.510 0.063 0.000 1.133 218 N CA 0.232 53.318 53.050 0.061 0.000 0.854 218 N CB 0.761 39.290 38.487 0.071 0.000 1.041 218 N HN 0.168 nan 8.380 nan 0.000 0.510 219 C N -2.362 116.971 119.300 0.055 0.000 3.259 219 C HA 0.357 4.816 4.460 -0.000 0.000 0.344 219 C C -0.706 174.311 174.990 0.045 0.000 1.401 219 C CA -0.866 58.183 59.018 0.051 0.000 1.219 219 C CB 1.498 29.268 27.740 0.050 0.000 1.521 219 C HN 0.104 nan 8.230 nan 0.000 0.455 220 D N 0.982 121.405 120.400 0.039 0.000 2.463 220 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 220 D C 0.334 176.654 176.300 0.033 0.000 1.174 220 D CA 0.309 54.329 54.000 0.033 0.000 0.829 220 D CB 1.184 42.000 40.800 0.026 0.000 0.993 220 D HN 0.471 nan 8.370 nan 0.000 0.497 221 V N 2.807 122.746 119.914 0.041 0.000 2.655 221 V HA 0.076 4.196 4.120 -0.000 0.000 0.300 221 V C -1.898 174.225 176.094 0.049 0.000 1.044 221 V CA -1.012 61.314 62.300 0.045 0.000 1.095 221 V CB 0.472 32.331 31.823 0.060 0.000 0.952 221 V HN -0.006 nan 8.190 nan 0.000 0.485 222 P HA 0.212 nan 4.420 nan 0.000 0.271 222 P C 1.053 178.390 177.300 0.062 0.000 1.220 222 P CA -0.143 62.979 63.100 0.036 0.000 0.768 222 P CB 0.645 32.357 31.700 0.020 0.000 0.848 223 I N 2.635 123.233 120.570 0.046 0.000 2.315 223 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 223 I C 1.649 177.821 176.117 0.092 0.000 1.125 223 I CA 2.000 63.330 61.300 0.049 0.000 1.392 223 I CB -0.029 37.926 38.000 -0.075 0.000 1.065 223 I HN 0.356 nan 8.210 nan 0.000 0.424 224 S N 0.037 115.782 115.700 0.075 0.000 2.537 224 S HA -0.085 4.385 4.470 -0.000 0.000 0.240 224 S C 1.573 176.301 174.600 0.213 0.000 0.981 224 S CA 0.489 58.772 58.200 0.139 0.000 0.948 224 S CB -0.207 63.034 63.200 0.069 0.000 0.759 224 S HN 0.412 nan 8.310 nan 0.000 0.531 225 K N 0.637 121.138 120.400 0.168 0.000 2.358 225 K HA 0.384 4.704 4.320 -0.000 0.000 0.197 225 K C -0.084 176.688 176.600 0.286 0.000 1.025 225 K CA 0.045 56.413 56.287 0.136 0.000 1.104 225 K CB 0.189 32.721 32.500 0.054 0.000 0.855 225 K HN 0.454 nan 8.250 nan 0.000 0.531 226 L N 1.512 122.959 121.223 0.373 0.000 2.282 226 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 226 L C -0.416 176.722 176.870 0.447 0.000 1.033 226 L CA -0.877 54.240 54.840 0.461 0.000 0.807 226 L CB 1.136 43.436 42.059 0.401 0.000 1.209 226 L HN -0.169 nan 8.230 nan 0.000 0.423 227 L N 6.541 128.013 121.223 0.415 0.000 2.388 227 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 227 L C -2.510 174.432 176.870 0.120 0.000 0.995 227 L CA -1.321 53.628 54.840 0.181 0.000 0.864 227 L CB 1.557 43.664 42.059 0.079 0.000 1.216 227 L HN 0.266 nan 8.230 nan 0.000 0.430 228 P HA 0.286 nan 4.420 nan 0.000 0.286 228 P C -0.836 176.362 177.300 -0.171 0.000 1.269 228 P CA -0.197 62.794 63.100 -0.182 0.000 0.787 228 P CB 1.618 33.038 31.700 -0.467 0.000 0.920 229 T N 1.537 115.969 114.554 -0.204 0.000 2.940 229 T HA 0.382 4.732 4.350 -0.000 0.000 0.288 229 T C 0.015 174.492 174.700 -0.372 0.000 1.045 229 T CA -0.129 61.781 62.100 -0.316 0.000 1.018 229 T CB 0.121 68.766 68.868 -0.373 0.000 1.151 229 T HN 0.515 nan 8.240 nan 0.000 0.529 230 H N -0.066 118.925 119.070 -0.132 0.000 2.936 230 H HA -0.135 4.421 4.556 -0.001 0.000 0.276 230 H C 1.454 176.726 175.328 -0.093 0.000 1.216 230 H CA 0.863 56.828 56.048 -0.139 0.000 1.132 230 H CB -2.450 27.191 29.762 -0.202 0.000 1.303 230 H HN 0.504 nan 8.280 nan 0.000 0.370 231 V N -0.560 119.376 119.914 0.038 0.000 2.828 231 V HA -0.248 3.872 4.120 -0.000 0.000 0.260 231 V C 1.937 178.155 176.094 0.206 0.000 1.101 231 V CA 2.087 64.434 62.300 0.080 0.000 1.123 231 V CB -0.187 31.663 31.823 0.044 0.000 0.704 231 V HN 0.531 nan 8.190 nan 0.000 0.493 232 N N 2.226 121.005 118.700 0.132 0.000 2.398 232 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 232 N C 1.695 177.194 175.510 -0.018 0.000 1.122 232 N CA 0.868 53.928 53.050 0.017 0.000 0.866 232 N CB -0.657 37.760 38.487 -0.116 0.000 0.970 232 N HN 0.789 nan 8.380 nan 0.000 0.462 233 R N 0.643 121.148 120.500 0.009 0.000 2.152 233 R HA -0.077 4.262 4.340 -0.000 0.000 0.232 233 R C -0.296 176.004 176.300 0.001 0.000 1.117 233 R CA 1.151 57.240 56.100 -0.018 0.000 0.981 233 R CB -0.611 29.659 30.300 -0.049 0.000 0.870 233 R HN 0.440 nan 8.270 nan 0.000 0.451 234 N N -2.523 116.192 118.700 0.026 0.000 2.504 234 N HA 0.094 4.833 4.740 -0.000 0.000 0.268 234 N C 0.137 175.692 175.510 0.075 0.000 1.184 234 N CA -0.627 52.444 53.050 0.036 0.000 0.875 234 N CB 1.559 40.064 38.487 0.030 0.000 1.630 234 N HN -0.225 nan 8.380 nan 0.000 0.486 235 V N 0.484 120.438 119.914 0.066 0.000 2.219 235 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 235 V C -0.881 175.294 176.094 0.134 0.000 1.053 235 V CA 2.264 64.625 62.300 0.102 0.000 1.009 235 V CB -1.559 30.303 31.823 0.065 0.000 0.636 235 V HN 0.743 nan 8.190 nan 0.000 0.445 236 P HA -0.158 nan 4.420 nan 0.000 0.216 236 P C 1.899 179.232 177.300 0.055 0.000 1.150 236 P CA 1.334 64.471 63.100 0.061 0.000 0.837 236 P CB -0.117 31.607 31.700 0.039 0.000 0.786 237 L N -0.977 120.280 121.223 0.058 0.000 1.976 237 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 237 L C 2.385 179.289 176.870 0.056 0.000 1.071 237 L CA 1.787 56.647 54.840 0.033 0.000 0.746 237 L CB -1.731 40.341 42.059 0.021 0.000 0.890 237 L HN -0.171 nan 8.230 nan 0.000 0.432 238 F N 0.763 120.698 119.950 -0.025 0.000 2.154 238 F HA -0.258 4.269 4.527 -0.001 0.000 0.301 238 F C 2.312 178.112 175.800 -0.000 0.000 1.087 238 F CA 2.144 60.133 58.000 -0.018 0.000 1.274 238 F CB -0.272 38.719 39.000 -0.014 0.000 1.009 238 F HN 0.307 nan 8.300 nan 0.000 0.485 239 E N -0.384 119.828 120.200 0.019 0.000 2.077 239 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 239 E C 2.145 178.687 176.600 -0.098 0.000 0.989 239 E CA 1.588 57.955 56.400 -0.055 0.000 0.800 239 E CB -0.273 29.453 29.700 0.043 0.000 0.746 239 E HN 0.619 nan 8.360 nan 0.000 0.452 240 Q N 0.165 119.936 119.800 -0.048 0.000 2.224 240 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 240 Q C 2.199 178.192 176.000 -0.012 0.000 0.970 240 Q CA 0.931 56.734 55.803 0.000 0.000 0.865 240 Q CB -0.080 28.685 28.738 0.046 0.000 0.922 240 Q HN 0.211 nan 8.270 nan 0.000 0.445 241 A N 1.597 124.339 122.820 -0.131 0.000 1.858 241 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 241 A C 2.131 179.649 177.584 -0.110 0.000 1.190 241 A CA 1.172 53.120 52.037 -0.148 0.000 0.617 241 A CB -0.806 18.046 19.000 -0.247 0.000 0.827 241 A HN 0.296 nan 8.150 nan 0.000 0.443 242 L N -0.543 120.502 121.223 -0.297 0.000 2.081 242 L HA -0.277 4.062 4.340 -0.000 0.000 0.212 242 L C 2.589 179.419 176.870 -0.067 0.000 1.080 242 L CA 1.971 56.679 54.840 -0.221 0.000 0.754 242 L CB -0.795 41.099 42.059 -0.275 0.000 0.893 242 L HN 0.516 nan 8.230 nan 0.000 0.433 243 E N -0.458 119.736 120.200 -0.010 0.000 2.072 243 E HA -0.219 4.130 4.350 -0.000 0.000 0.190 243 E C 2.054 178.705 176.600 0.085 0.000 0.982 243 E CA 1.064 57.485 56.400 0.035 0.000 0.803 243 E CB -0.233 29.498 29.700 0.052 0.000 0.755 243 E HN 0.350 nan 8.360 nan 0.000 0.453 244 F N 2.080 122.033 119.950 0.005 0.000 2.091 244 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 244 F C 2.278 178.056 175.800 -0.037 0.000 1.103 244 F CA 1.688 59.692 58.000 0.006 0.000 1.228 244 F CB -0.385 38.561 39.000 -0.091 0.000 0.984 244 F HN -0.045 nan 8.300 nan 0.000 0.477 245 A N 0.186 123.002 122.820 -0.007 0.000 1.933 245 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 245 A C 2.353 179.850 177.584 -0.145 0.000 1.175 245 A CA 1.575 53.541 52.037 -0.119 0.000 0.628 245 A CB -0.867 18.112 19.000 -0.035 0.000 0.814 245 A HN 0.469 nan 8.150 nan 0.000 0.444 246 R N -0.282 120.163 120.500 -0.092 0.000 2.159 246 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 246 R C 1.520 177.760 176.300 -0.099 0.000 1.131 246 R CA 1.639 57.694 56.100 -0.076 0.000 0.982 246 R CB -0.158 30.114 30.300 -0.047 0.000 0.868 246 R HN 0.437 nan 8.270 nan 0.000 0.453 247 K N -1.501 118.813 120.400 -0.144 0.000 2.487 247 K HA 0.071 4.390 4.320 -0.000 0.000 0.192 247 K C 0.650 177.127 176.600 -0.205 0.000 1.027 247 K CA 0.591 56.787 56.287 -0.151 0.000 1.054 247 K CB 0.733 33.155 32.500 -0.131 0.000 0.824 247 K HN 0.460 nan 8.250 nan 0.000 0.510 248 G N -0.101 108.558 108.800 -0.235 0.000 2.211 248 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 248 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 248 G C 0.388 175.117 174.900 -0.285 0.000 0.997 248 G CA -0.426 44.554 45.100 -0.200 0.000 0.652 248 G HN 0.468 nan 8.290 nan 0.000 0.500 249 G N -0.337 108.100 108.800 -0.605 0.000 2.606 249 G HA2 0.530 4.490 3.960 -0.000 0.000 0.252 249 G HA3 0.530 4.490 3.960 -0.000 0.000 0.252 249 G C -0.004 174.781 174.900 -0.191 0.000 1.206 249 G CA 0.831 45.527 45.100 -0.674 0.000 0.861 249 G HN 0.436 nan 8.290 nan 0.000 0.561 250 T N 0.284 114.845 114.554 0.012 0.000 2.929 250 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 250 T C 0.140 174.831 174.700 -0.015 0.000 1.014 250 T CA -0.137 61.919 62.100 -0.074 0.000 1.051 250 T CB 1.055 69.744 68.868 -0.298 0.000 1.028 250 T HN 0.602 nan 8.240 nan 0.000 0.485 251 I N -0.446 120.076 120.570 -0.080 0.000 2.647 251 I HA 0.746 4.915 4.170 -0.000 0.000 0.295 251 I C -1.449 174.594 176.117 -0.123 0.000 1.078 251 I CA -1.032 60.224 61.300 -0.073 0.000 1.048 251 I CB 2.408 40.393 38.000 -0.025 0.000 1.239 251 I HN 0.395 nan 8.210 nan 0.000 0.421 252 D N 5.868 126.192 120.400 -0.126 0.000 2.381 252 D HA 0.545 5.185 4.640 -0.000 0.000 0.235 252 D C -0.835 175.425 176.300 -0.067 0.000 1.068 252 D CA -0.301 53.634 54.000 -0.108 0.000 0.832 252 D CB 1.430 42.159 40.800 -0.119 0.000 1.101 252 D HN 0.546 nan 8.370 nan 0.000 0.515 253 I N 2.895 123.443 120.570 -0.037 0.000 2.396 253 I HA 0.220 4.389 4.170 -0.000 0.000 0.292 253 I C 0.274 176.370 176.117 -0.034 0.000 0.999 253 I CA -0.450 60.842 61.300 -0.012 0.000 1.310 253 I CB 1.749 39.748 38.000 -0.002 0.000 1.404 253 I HN 0.296 nan 8.210 nan 0.000 0.496 254 T N 3.939 118.484 114.554 -0.015 0.000 2.738 254 T HA 0.074 4.424 4.350 -0.000 0.000 0.298 254 T C 1.204 175.884 174.700 -0.033 0.000 0.962 254 T CA -0.541 61.553 62.100 -0.011 0.000 0.972 254 T CB 1.002 69.908 68.868 0.064 0.000 0.928 254 T HN 0.804 nan 8.240 nan 0.000 0.474 255 S N 2.055 117.731 115.700 -0.040 0.000 2.474 255 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 255 S C 1.931 176.507 174.600 -0.040 0.000 0.997 255 S CA 0.785 58.955 58.200 -0.050 0.000 0.949 255 S CB -0.369 62.801 63.200 -0.051 0.000 0.766 255 S HN 0.673 nan 8.310 nan 0.000 0.517 256 S N 0.548 116.227 115.700 -0.036 0.000 2.631 256 S HA 0.375 4.845 4.470 -0.000 0.000 0.217 256 S C 0.329 174.916 174.600 -0.021 0.000 0.958 256 S CA -0.515 57.666 58.200 -0.031 0.000 0.920 256 S CB -0.635 62.537 63.200 -0.046 0.000 0.776 256 S HN 0.552 nan 8.310 nan 0.000 0.517 257 I N 2.498 123.049 120.570 -0.031 0.000 2.328 257 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 257 I C -0.197 175.904 176.117 -0.027 0.000 1.012 257 I CA -0.512 60.771 61.300 -0.027 0.000 1.195 257 I CB 1.558 39.529 38.000 -0.048 0.000 1.350 257 I HN 0.021 nan 8.210 nan 0.000 0.464 258 D N 4.568 124.968 120.400 0.001 0.000 2.366 258 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 258 D C 0.227 176.517 176.300 -0.016 0.000 1.022 258 D CA 0.719 54.712 54.000 -0.011 0.000 0.868 258 D CB 0.691 41.493 40.800 0.004 0.000 0.953 258 D HN 0.547 nan 8.370 nan 0.000 0.514 259 E N -0.139 120.062 120.200 0.002 0.000 2.340 259 E HA 0.223 4.572 4.350 -0.000 0.000 0.273 259 E C -1.988 174.608 176.600 -0.006 0.000 0.891 259 E CA -1.689 54.710 56.400 -0.001 0.000 0.757 259 E CB 3.090 32.806 29.700 0.027 0.000 1.231 259 E HN -0.202 nan 8.360 nan 0.000 0.439 260 P HA 0.048 nan 4.420 nan 0.000 0.239 260 P C 0.043 177.293 177.300 -0.082 0.000 1.188 260 P CA 0.332 63.413 63.100 -0.032 0.000 0.794 260 P CB 0.507 32.196 31.700 -0.017 0.000 0.937 261 V N 1.162 120.991 119.914 -0.142 0.000 2.347 261 V HA 0.556 4.676 4.120 -0.000 0.000 0.280 261 V C 0.604 176.570 176.094 -0.214 0.000 1.021 261 V CA -1.353 60.795 62.300 -0.254 0.000 0.847 261 V CB 0.662 32.169 31.823 -0.527 0.000 0.990 261 V HN 0.080 nan 8.190 nan 0.000 0.444 262 A N 7.447 130.168 122.820 -0.165 0.000 2.445 262 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 262 A C -1.076 176.395 177.584 -0.188 0.000 1.075 262 A CA -0.968 50.990 52.037 -0.132 0.000 0.777 262 A CB 0.086 19.041 19.000 -0.076 0.000 1.013 262 A HN 0.660 nan 8.150 nan 0.000 0.493 263 P HA -0.266 nan 4.420 nan 0.000 0.214 263 P C 1.625 178.772 177.300 -0.256 0.000 1.169 263 P CA 2.785 65.780 63.100 -0.176 0.000 0.908 263 P CB 0.014 31.631 31.700 -0.138 0.000 0.791 264 A N -0.314 122.318 122.820 -0.313 0.000 1.933 264 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 264 A C 2.376 179.537 177.584 -0.706 0.000 1.175 264 A CA 1.815 53.523 52.037 -0.548 0.000 0.628 264 A CB -1.367 17.291 19.000 -0.571 0.000 0.814 264 A HN 0.235 nan 8.150 nan 0.000 0.444 265 E N -0.436 119.478 120.200 -0.477 0.000 2.058 265 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 265 E C 2.098 178.544 176.600 -0.257 0.000 0.997 265 E CA 1.175 57.381 56.400 -0.322 0.000 0.801 265 E CB -0.428 29.198 29.700 -0.124 0.000 0.746 265 E HN 0.519 nan 8.360 nan 0.000 0.450 266 G N 1.424 110.047 108.800 -0.294 0.000 2.418 266 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 266 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 266 G C 1.630 176.569 174.900 0.065 0.000 1.158 266 G CA 0.887 45.856 45.100 -0.218 0.000 0.771 266 G HN 0.241 nan 8.290 nan 0.000 0.545 267 I N 1.358 121.871 120.570 -0.095 0.000 2.142 267 I HA -0.194 3.975 4.170 -0.000 0.000 0.240 267 I C 3.362 179.492 176.117 0.021 0.000 1.078 267 I CA 1.074 62.328 61.300 -0.077 0.000 1.343 267 I CB -0.505 37.332 38.000 -0.270 0.000 1.046 267 I HN 0.259 nan 8.210 nan 0.000 0.405 268 A N 1.070 123.836 122.820 -0.089 0.000 1.917 268 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 268 A C 2.390 180.107 177.584 0.222 0.000 1.182 268 A CA 1.855 54.012 52.037 0.200 0.000 0.633 268 A CB -0.716 18.391 19.000 0.178 0.000 0.819 268 A HN 0.355 nan 8.150 nan 0.000 0.448 269 R N -0.725 119.882 120.500 0.178 0.000 2.096 269 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 269 R C 2.467 178.890 176.300 0.205 0.000 1.127 269 R CA 1.110 57.344 56.100 0.224 0.000 0.968 269 R CB -0.452 30.036 30.300 0.313 0.000 0.861 269 R HN 0.541 nan 8.270 nan 0.000 0.440 270 A N 0.626 123.573 122.820 0.212 0.000 1.902 270 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 270 A C 2.332 179.975 177.584 0.099 0.000 1.181 270 A CA 1.347 53.456 52.037 0.120 0.000 0.623 270 A CB -0.546 18.516 19.000 0.103 0.000 0.818 270 A HN 0.105 nan 8.150 nan 0.000 0.443 271 V N -0.070 119.930 119.914 0.143 0.000 2.237 271 V HA -0.360 3.760 4.120 -0.000 0.000 0.245 271 V C 2.626 178.764 176.094 0.074 0.000 1.046 271 V CA 2.412 64.778 62.300 0.111 0.000 1.007 271 V CB -1.069 30.843 31.823 0.148 0.000 0.638 271 V HN 0.674 nan 8.190 nan 0.000 0.445 272 Q N -0.045 119.813 119.800 0.097 0.000 2.268 272 Q HA -0.238 4.102 4.340 -0.000 0.000 0.210 272 Q C 2.093 178.126 176.000 0.055 0.000 0.988 272 Q CA 1.868 57.715 55.803 0.073 0.000 0.883 272 Q CB -0.474 28.322 28.738 0.097 0.000 0.911 272 Q HN 0.702 nan 8.270 nan 0.000 0.430 273 A N -0.225 122.630 122.820 0.058 0.000 2.206 273 A HA 0.257 4.577 4.320 -0.000 0.000 0.211 273 A C 1.514 179.108 177.584 0.017 0.000 1.158 273 A CA 0.785 52.842 52.037 0.034 0.000 0.761 273 A CB -0.368 18.645 19.000 0.022 0.000 0.801 273 A HN 0.481 nan 8.150 nan 0.000 0.473 274 G N -1.120 107.693 108.800 0.021 0.000 2.132 274 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.228 274 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.228 274 G C -0.017 174.886 174.900 0.005 0.000 1.000 274 G CA 0.232 45.337 45.100 0.009 0.000 0.693 274 G HN 0.462 nan 8.290 nan 0.000 0.515 275 I N 1.843 122.420 120.570 0.012 0.000 2.353 275 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 275 I C -1.777 174.351 176.117 0.018 0.000 0.992 275 I CA -2.602 58.701 61.300 0.004 0.000 1.268 275 I CB 1.611 39.608 38.000 -0.004 0.000 1.387 275 I HN -0.131 nan 8.210 nan 0.000 0.478 276 P HA 0.104 nan 4.420 nan 0.000 0.271 276 P C 0.828 178.147 177.300 0.032 0.000 1.220 276 P CA -0.155 62.958 63.100 0.021 0.000 0.768 276 P CB 0.797 32.504 31.700 0.012 0.000 0.848 277 L N 2.269 123.524 121.223 0.052 0.000 2.263 277 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 277 L C 2.277 179.172 176.870 0.042 0.000 1.111 277 L CA 1.731 56.610 54.840 0.065 0.000 0.773 277 L CB -0.650 41.465 42.059 0.094 0.000 0.906 277 L HN 0.429 nan 8.230 nan 0.000 0.439 278 A N -0.431 122.412 122.820 0.038 0.000 2.070 278 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 278 A C 2.084 179.684 177.584 0.028 0.000 1.159 278 A CA 1.148 53.207 52.037 0.038 0.000 0.656 278 A CB -0.301 18.722 19.000 0.039 0.000 0.800 278 A HN 0.357 nan 8.150 nan 0.000 0.453 279 R N -0.605 119.900 120.500 0.009 0.000 2.515 279 R HA 0.280 4.619 4.340 -0.000 0.000 0.294 279 R C -1.115 175.158 176.300 -0.044 0.000 1.021 279 R CA 0.051 56.140 56.100 -0.019 0.000 1.081 279 R CB 0.419 30.705 30.300 -0.023 0.000 1.263 279 R HN 0.260 nan 8.270 nan 0.000 0.557 280 V N 0.940 120.835 119.914 -0.031 0.000 2.525 280 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 280 V C 0.093 176.158 176.094 -0.049 0.000 1.034 280 V CA -0.786 61.492 62.300 -0.036 0.000 0.863 280 V CB 1.928 33.751 31.823 0.000 0.000 0.999 280 V HN 0.235 nan 8.190 nan 0.000 0.423 281 T N 2.564 117.071 114.554 -0.078 0.000 2.924 281 T HA 0.859 5.209 4.350 -0.000 0.000 0.291 281 T C -1.092 173.570 174.700 -0.064 0.000 1.045 281 T CA -0.798 61.260 62.100 -0.071 0.000 1.015 281 T CB 2.136 70.948 68.868 -0.092 0.000 1.103 281 T HN 0.423 nan 8.240 nan 0.000 0.496 282 L N 2.322 123.509 121.223 -0.060 0.000 2.362 282 L HA 0.761 5.100 4.340 -0.000 0.000 0.275 282 L C -0.349 176.504 176.870 -0.028 0.000 0.998 282 L CA -0.028 54.772 54.840 -0.066 0.000 0.820 282 L CB 2.005 43.995 42.059 -0.114 0.000 1.270 282 L HN 1.119 nan 8.230 nan 0.000 0.415 283 S N 1.200 116.897 115.700 -0.006 0.000 2.599 283 S HA 0.542 5.012 4.470 -0.000 0.000 0.287 283 S C 0.553 175.182 174.600 0.048 0.000 1.105 283 S CA -0.001 58.234 58.200 0.059 0.000 0.899 283 S CB 1.552 64.825 63.200 0.121 0.000 1.100 283 S HN 0.725 nan 8.310 nan 0.000 0.482 284 S N 0.349 116.115 115.700 0.110 0.000 2.371 284 S HA 0.061 4.531 4.470 -0.000 0.000 0.221 284 S C 0.686 175.307 174.600 0.034 0.000 1.036 284 S CA 1.247 59.486 58.200 0.066 0.000 0.965 284 S CB -0.836 62.422 63.200 0.096 0.000 0.845 284 S HN 1.061 nan 8.310 nan 0.000 0.475 285 D N 0.871 121.361 120.400 0.151 0.000 3.091 285 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 285 D C 0.276 176.681 176.300 0.175 0.000 1.129 285 D CA 1.006 55.168 54.000 0.270 0.000 0.913 285 D CB -1.771 39.089 40.800 0.099 0.000 1.101 285 D HN 0.717 nan 8.370 nan 0.000 0.426 286 G N 0.264 109.044 108.800 -0.032 0.000 2.391 286 G HA2 0.253 4.213 3.960 -0.000 0.000 0.234 286 G HA3 0.253 4.213 3.960 -0.000 0.000 0.234 286 G C 0.923 175.783 174.900 -0.068 0.000 1.284 286 G CA 0.712 45.531 45.100 -0.467 0.000 0.873 286 G HN 0.348 nan 8.290 nan 0.000 0.549 287 N N -1.128 117.488 118.700 -0.140 0.000 2.909 287 N HA -0.146 4.593 4.740 -0.000 0.000 0.242 287 N C 0.902 176.385 175.510 -0.045 0.000 0.975 287 N CA 1.663 54.718 53.050 0.010 0.000 0.921 287 N CB -1.284 37.298 38.487 0.158 0.000 1.112 287 N HN 1.022 nan 8.380 nan 0.000 0.581 288 G N -0.954 107.762 108.800 -0.139 0.000 2.522 288 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 288 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 288 G C 0.065 174.841 174.900 -0.207 0.000 1.210 288 G CA 0.235 45.104 45.100 -0.385 0.000 0.960 288 G HN 0.368 nan 8.290 nan 0.000 0.497 289 S N -1.067 114.509 115.700 -0.208 0.000 2.646 289 S HA 0.441 4.910 4.470 -0.000 0.000 0.276 289 S C -0.271 174.257 174.600 -0.120 0.000 1.222 289 S CA -0.707 57.413 58.200 -0.135 0.000 1.014 289 S CB 1.808 64.936 63.200 -0.120 0.000 0.991 289 S HN 0.508 nan 8.310 nan 0.000 0.533 290 Q N 1.746 121.494 119.800 -0.087 0.000 2.636 290 Q HA 0.374 4.713 4.340 -0.000 0.000 0.233 290 Q C -2.534 173.423 176.000 -0.071 0.000 1.143 290 Q CA -1.853 53.901 55.803 -0.081 0.000 0.969 290 Q CB 0.911 29.715 28.738 0.110 0.000 1.185 290 Q HN 0.511 nan 8.270 nan 0.000 0.546 291 P HA 0.233 nan 4.420 nan 0.000 0.288 291 P C -1.033 176.129 177.300 -0.229 0.000 1.267 291 P CA -0.348 62.681 63.100 -0.118 0.000 0.815 291 P CB 0.717 32.427 31.700 0.016 0.000 0.989 292 F N 2.137 121.999 119.950 -0.147 0.000 2.499 292 F HA 0.437 4.963 4.527 -0.001 0.000 0.333 292 F C -0.050 175.617 175.800 -0.221 0.000 1.138 292 F CA -0.442 57.546 58.000 -0.021 0.000 0.945 292 F CB 0.881 39.940 39.000 0.099 0.000 1.181 292 F HN 0.131 nan 8.300 nan 0.000 0.435 293 F N 2.164 122.216 119.950 0.169 0.000 2.397 293 F HA 0.344 4.870 4.527 -0.001 0.000 0.331 293 F C 0.725 176.565 175.800 0.065 0.000 1.090 293 F CA -0.746 57.295 58.000 0.067 0.000 1.065 293 F CB 0.889 39.852 39.000 -0.061 0.000 1.184 293 F HN 0.498 nan 8.300 nan 0.000 0.499 294 D N -0.063 120.442 120.400 0.174 0.000 2.399 294 D HA 0.047 4.687 4.640 -0.000 0.000 0.288 294 D C 0.683 177.037 176.300 0.090 0.000 1.197 294 D CA 0.035 54.098 54.000 0.106 0.000 1.081 294 D CB 0.010 40.846 40.800 0.059 0.000 1.139 294 D HN 0.356 nan 8.370 nan 0.000 0.554 295 D N -0.584 119.849 120.400 0.056 0.000 2.084 295 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 295 D C 1.046 177.361 176.300 0.025 0.000 0.985 295 D CA 1.212 55.235 54.000 0.039 0.000 0.826 295 D CB -0.221 40.596 40.800 0.028 0.000 0.978 295 D HN 0.587 nan 8.370 nan 0.000 0.456 296 E N -0.182 120.033 120.200 0.024 0.000 2.335 296 E HA 0.335 4.685 4.350 -0.000 0.000 0.191 296 E C 0.781 177.379 176.600 -0.002 0.000 1.077 296 E CA 0.081 56.488 56.400 0.012 0.000 1.010 296 E CB 0.204 29.914 29.700 0.016 0.000 1.141 296 E HN 0.244 nan 8.360 nan 0.000 0.452 297 G N 1.762 110.550 108.800 -0.020 0.000 2.160 297 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 297 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 297 G C -0.282 174.695 174.900 0.128 0.000 1.008 297 G CA -0.253 44.773 45.100 -0.124 0.000 0.724 297 G HN 0.218 nan 8.290 nan 0.000 0.514 298 N N -0.200 118.606 118.700 0.177 0.000 2.438 298 N HA 0.516 5.255 4.740 -0.000 0.000 0.282 298 N C 0.455 176.017 175.510 0.087 0.000 1.037 298 N CA -0.586 52.563 53.050 0.166 0.000 0.942 298 N CB 1.759 40.286 38.487 0.067 0.000 1.136 298 N HN 0.454 nan 8.380 nan 0.000 0.481 299 L N 1.602 122.749 121.223 -0.128 0.000 2.461 299 L HA 0.201 4.540 4.340 -0.000 0.000 0.272 299 L C 1.254 177.986 176.870 -0.229 0.000 1.197 299 L CA 0.578 55.080 54.840 -0.563 0.000 0.836 299 L CB 0.602 42.272 42.059 -0.650 0.000 1.105 299 L HN 0.807 nan 8.230 nan 0.000 0.477 300 T N -0.473 113.969 114.554 -0.188 0.000 3.313 300 T HA 0.162 4.512 4.350 -0.000 0.000 0.266 300 T C 0.352 175.057 174.700 0.007 0.000 0.987 300 T CA -0.034 62.035 62.100 -0.051 0.000 1.086 300 T CB -0.359 68.506 68.868 -0.005 0.000 1.159 300 T HN 0.697 nan 8.240 nan 0.000 0.450 301 H N 0.125 119.154 119.070 -0.067 0.000 2.622 301 H HA 0.776 5.332 4.556 -0.000 0.000 0.363 301 H C -1.840 173.527 175.328 0.065 0.000 1.151 301 H CA -1.123 54.898 56.048 -0.045 0.000 1.184 301 H CB 2.273 31.926 29.762 -0.182 0.000 1.643 301 H HN 0.383 nan 8.280 nan 0.000 0.531 302 I N 3.595 123.868 120.570 -0.495 0.000 2.586 302 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 302 I C -0.847 175.029 176.117 -0.403 0.000 1.147 302 I CA -0.204 60.892 61.300 -0.341 0.000 1.047 302 I CB 1.516 39.405 38.000 -0.186 0.000 1.244 302 I HN 0.723 nan 8.210 nan 0.000 0.429 303 G N 4.985 113.631 108.800 -0.257 0.000 3.140 303 G HA2 0.691 4.651 3.960 -0.000 0.000 0.271 303 G HA3 0.691 4.651 3.960 -0.000 0.000 0.271 303 G C -1.880 172.979 174.900 -0.069 0.000 1.370 303 G CA -0.663 44.355 45.100 -0.137 0.000 1.014 303 G HN 0.495 nan 8.290 nan 0.000 0.541 304 V N -0.072 119.816 119.914 -0.043 0.000 2.577 304 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 304 V C 0.304 176.366 176.094 -0.053 0.000 1.042 304 V CA -0.301 61.968 62.300 -0.052 0.000 0.872 304 V CB 0.952 32.745 31.823 -0.049 0.000 0.998 304 V HN 1.394 nan 8.190 nan 0.000 0.423 305 A N 4.809 127.577 122.820 -0.086 0.000 2.407 305 A HA 0.815 5.134 4.320 -0.000 0.000 0.248 305 A C 0.631 178.078 177.584 -0.229 0.000 1.082 305 A CA 0.526 52.486 52.037 -0.129 0.000 0.785 305 A CB 0.617 19.534 19.000 -0.138 0.000 1.020 305 A HN 1.577 nan 8.150 nan 0.000 0.489 306 G N -1.009 107.641 108.800 -0.249 0.000 3.108 306 G HA2 0.556 4.516 3.960 -0.000 0.000 0.268 306 G HA3 0.556 4.516 3.960 -0.000 0.000 0.268 306 G C -0.412 174.193 174.900 -0.491 0.000 1.361 306 G CA -0.454 44.461 45.100 -0.308 0.000 1.047 306 G HN 0.492 nan 8.290 nan 0.000 0.540 307 F N 0.043 120.037 119.950 0.073 0.000 2.721 307 F HA 0.169 4.696 4.527 -0.000 0.000 0.301 307 F C 2.602 178.450 175.800 0.081 0.000 1.096 307 F CA 0.212 58.263 58.000 0.085 0.000 1.308 307 F CB 0.477 39.538 39.000 0.101 0.000 1.086 307 F HN 0.470 nan 8.300 nan 0.000 0.587 308 E N 0.694 121.015 120.200 0.202 0.000 2.160 308 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 308 E C 1.632 178.290 176.600 0.097 0.000 0.991 308 E CA 1.981 58.466 56.400 0.142 0.000 0.810 308 E CB -1.488 28.271 29.700 0.099 0.000 0.742 308 E HN 0.449 nan 8.360 nan 0.000 0.466 309 T N -0.424 114.166 114.554 0.060 0.000 3.025 309 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 309 T C 2.114 176.818 174.700 0.006 0.000 1.126 309 T CA 0.872 62.985 62.100 0.021 0.000 1.105 309 T CB -0.407 68.458 68.868 -0.005 0.000 0.884 309 T HN 0.111 nan 8.240 nan 0.000 0.522 310 L N -0.440 120.810 121.223 0.044 0.000 1.973 310 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 310 L C 2.601 179.416 176.870 -0.091 0.000 1.073 310 L CA 0.982 55.800 54.840 -0.037 0.000 0.746 310 L CB -0.711 41.355 42.059 0.012 0.000 0.891 310 L HN 0.228 nan 8.230 nan 0.000 0.433 311 L N 0.166 121.422 121.223 0.055 0.000 2.017 311 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 311 L C 2.417 179.303 176.870 0.026 0.000 1.073 311 L CA 1.763 56.664 54.840 0.101 0.000 0.745 311 L CB -0.644 41.537 42.059 0.204 0.000 0.894 311 L HN 0.219 nan 8.230 nan 0.000 0.432 312 E N -1.360 118.856 120.200 0.028 0.000 2.171 312 E HA -0.245 4.104 4.350 -0.000 0.000 0.197 312 E C 1.872 178.453 176.600 -0.032 0.000 0.997 312 E CA 1.797 58.202 56.400 0.007 0.000 0.810 312 E CB -0.127 29.579 29.700 0.010 0.000 0.738 312 E HN 0.573 nan 8.360 nan 0.000 0.467 313 T N 0.210 114.721 114.554 -0.072 0.000 2.777 313 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 313 T C 2.032 176.639 174.700 -0.155 0.000 1.040 313 T CA 0.802 62.826 62.100 -0.127 0.000 1.141 313 T CB -0.102 68.671 68.868 -0.158 0.000 0.868 313 T HN -0.013 nan 8.240 nan 0.000 0.444 314 V N 1.621 121.450 119.914 -0.142 0.000 2.295 314 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 314 V C 2.643 178.695 176.094 -0.071 0.000 1.049 314 V CA 1.727 63.949 62.300 -0.130 0.000 1.024 314 V CB -0.685 31.077 31.823 -0.102 0.000 0.648 314 V HN 0.506 nan 8.190 nan 0.000 0.447 315 Q N -0.649 119.134 119.800 -0.029 0.000 2.077 315 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 315 Q C 2.315 178.324 176.000 0.014 0.000 0.989 315 Q CA 2.167 57.971 55.803 0.001 0.000 0.853 315 Q CB -0.459 28.288 28.738 0.016 0.000 0.907 315 Q HN 0.536 nan 8.270 nan 0.000 0.418 316 V N 1.134 121.053 119.914 0.007 0.000 2.255 316 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 316 V C 2.269 178.440 176.094 0.129 0.000 1.051 316 V CA 1.765 64.102 62.300 0.063 0.000 1.018 316 V CB -0.629 31.215 31.823 0.037 0.000 0.641 316 V HN 0.366 nan 8.190 nan 0.000 0.445 317 L N -0.629 120.576 121.223 -0.029 0.000 2.021 317 L HA -0.253 4.086 4.340 -0.000 0.000 0.215 317 L C 2.419 179.383 176.870 0.155 0.000 1.074 317 L CA 1.680 56.453 54.840 -0.113 0.000 0.760 317 L CB -0.625 41.170 42.059 -0.440 0.000 0.889 317 L HN 0.214 nan 8.230 nan 0.000 0.433 318 V N -0.171 119.804 119.914 0.102 0.000 2.221 318 V HA -0.311 3.808 4.120 -0.000 0.000 0.242 318 V C 2.468 178.640 176.094 0.129 0.000 1.041 318 V CA 2.147 64.527 62.300 0.133 0.000 0.995 318 V CB -0.618 31.241 31.823 0.059 0.000 0.635 318 V HN 0.503 nan 8.190 nan 0.000 0.448 319 K N 0.565 121.019 120.400 0.090 0.000 1.990 319 K HA -0.285 4.035 4.320 -0.000 0.000 0.225 319 K C 1.437 178.081 176.600 0.074 0.000 1.053 319 K CA 2.614 58.944 56.287 0.072 0.000 0.982 319 K CB -0.482 32.049 32.500 0.051 0.000 0.734 319 K HN 0.481 nan 8.250 nan 0.000 0.448 320 D N -1.335 119.122 120.400 0.096 0.000 2.349 320 D HA 0.008 4.648 4.640 -0.000 0.000 0.214 320 D C 0.274 176.495 176.300 -0.132 0.000 1.063 320 D CA 0.443 54.429 54.000 -0.023 0.000 0.847 320 D CB 0.318 41.063 40.800 -0.090 0.000 0.933 320 D HN 0.353 nan 8.370 nan 0.000 0.513 321 Y N 0.008 120.365 120.300 0.095 0.000 2.675 321 Y HA 0.094 4.644 4.550 -0.001 0.000 0.248 321 Y C 0.153 176.209 175.900 0.261 0.000 1.161 321 Y CA -0.572 57.636 58.100 0.180 0.000 1.203 321 Y CB 0.778 39.360 38.460 0.204 0.000 1.262 321 Y HN -0.216 nan 8.280 nan 0.000 0.544 322 D N -0.570 119.993 120.400 0.272 0.000 2.981 322 D HA -0.249 4.390 4.640 -0.000 0.000 0.223 322 D C -0.652 175.757 176.300 0.181 0.000 1.151 322 D CA 0.524 54.627 54.000 0.172 0.000 0.827 322 D CB -1.406 39.444 40.800 0.085 0.000 1.101 322 D HN 0.123 nan 8.370 nan 0.000 0.426 323 F N 0.802 120.807 119.950 0.090 0.000 2.377 323 F HA 0.436 4.962 4.527 -0.000 0.000 0.328 323 F C 1.257 177.081 175.800 0.040 0.000 1.094 323 F CA -0.117 57.919 58.000 0.060 0.000 1.093 323 F CB 1.276 40.301 39.000 0.043 0.000 1.214 323 F HN 0.020 nan 8.300 nan 0.000 0.518 324 S N 2.866 118.657 115.700 0.151 0.000 2.584 324 S HA 0.316 4.786 4.470 -0.000 0.000 0.273 324 S C 1.272 175.941 174.600 0.115 0.000 1.311 324 S CA -0.735 57.535 58.200 0.117 0.000 1.034 324 S CB 0.547 63.804 63.200 0.096 0.000 0.939 324 S HN 0.586 nan 8.310 nan 0.000 0.513 325 I N 1.755 122.333 120.570 0.013 0.000 2.194 325 I HA -0.201 3.968 4.170 -0.000 0.000 0.246 325 I C 2.774 178.853 176.117 -0.064 0.000 1.093 325 I CA 1.304 62.514 61.300 -0.149 0.000 1.355 325 I CB -0.904 36.741 38.000 -0.591 0.000 1.046 325 I HN 0.731 nan 8.210 nan 0.000 0.413 326 S N 0.621 116.368 115.700 0.078 0.000 2.359 326 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 326 S C 1.637 176.317 174.600 0.132 0.000 1.038 326 S CA 1.929 60.233 58.200 0.174 0.000 1.051 326 S CB -0.309 63.026 63.200 0.224 0.000 0.944 326 S HN 0.426 nan 8.310 nan 0.000 0.433 327 D N 1.134 121.625 120.400 0.152 0.000 2.123 327 D HA -0.032 4.607 4.640 -0.000 0.000 0.196 327 D C 2.052 178.497 176.300 0.243 0.000 0.992 327 D CA 1.221 55.344 54.000 0.205 0.000 0.833 327 D CB -0.490 40.434 40.800 0.207 0.000 0.954 327 D HN 0.397 nan 8.370 nan 0.000 0.455 328 A N 0.150 123.095 122.820 0.209 0.000 2.019 328 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 328 A C 2.298 179.869 177.584 -0.021 0.000 1.164 328 A CA 0.855 52.924 52.037 0.053 0.000 0.644 328 A CB -0.545 18.460 19.000 0.007 0.000 0.805 328 A HN 0.240 nan 8.150 nan 0.000 0.449 329 L N -1.301 119.934 121.223 0.021 0.000 2.209 329 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 329 L C 2.624 179.513 176.870 0.032 0.000 1.094 329 L CA 0.468 55.322 54.840 0.024 0.000 0.790 329 L CB -0.425 41.687 42.059 0.088 0.000 0.932 329 L HN 0.329 nan 8.230 nan 0.000 0.447 330 R N 0.526 121.060 120.500 0.057 0.000 2.134 330 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 330 R C -0.534 175.783 176.300 0.029 0.000 1.143 330 R CA 1.802 57.937 56.100 0.059 0.000 0.957 330 R CB -2.044 28.301 30.300 0.075 0.000 0.867 330 R HN 0.366 nan 8.270 nan 0.000 0.441 331 P HA -0.092 nan 4.420 nan 0.000 0.225 331 P C 0.907 178.174 177.300 -0.054 0.000 1.148 331 P CA 1.247 64.326 63.100 -0.036 0.000 0.779 331 P CB 0.061 31.718 31.700 -0.073 0.000 0.780 332 L N -2.226 118.953 121.223 -0.074 0.000 2.766 332 L HA 0.179 4.518 4.340 -0.000 0.000 0.242 332 L C 1.502 178.412 176.870 0.067 0.000 1.136 332 L CA 0.490 55.277 54.840 -0.088 0.000 0.933 332 L CB -0.107 41.709 42.059 -0.405 0.000 1.241 332 L HN 0.124 nan 8.230 nan 0.000 0.522 333 T N -5.094 109.510 114.554 0.084 0.000 2.964 333 T HA 0.016 4.366 4.350 -0.000 0.000 0.161 333 T C 1.677 176.434 174.700 0.096 0.000 0.859 333 T CA 0.609 62.787 62.100 0.130 0.000 1.015 333 T CB -0.332 68.634 68.868 0.165 0.000 2.138 333 T HN 0.043 nan 8.240 nan 0.000 0.367 334 S N 2.008 117.760 115.700 0.087 0.000 2.399 334 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 334 S C 2.258 176.899 174.600 0.068 0.000 1.022 334 S CA 1.416 59.659 58.200 0.073 0.000 0.983 334 S CB -1.148 62.094 63.200 0.070 0.000 0.803 334 S HN 0.481 nan 8.310 nan 0.000 0.480 335 S N 1.710 117.448 115.700 0.064 0.000 2.382 335 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 335 S C 1.979 176.634 174.600 0.091 0.000 1.027 335 S CA 1.321 59.560 58.200 0.065 0.000 0.991 335 S CB -0.612 62.611 63.200 0.038 0.000 0.823 335 S HN 0.493 nan 8.310 nan 0.000 0.469 336 V N 2.067 122.030 119.914 0.083 0.000 2.283 336 V HA -0.095 4.024 4.120 -0.000 0.000 0.243 336 V C 2.707 178.858 176.094 0.095 0.000 1.039 336 V CA 1.521 63.885 62.300 0.107 0.000 1.016 336 V CB -1.411 30.462 31.823 0.085 0.000 0.650 336 V HN 0.519 nan 8.190 nan 0.000 0.449 337 A N 0.875 123.728 122.820 0.055 0.000 1.978 337 A HA -0.100 4.219 4.320 -0.000 0.000 0.220 337 A C 2.360 179.947 177.584 0.005 0.000 1.170 337 A CA 2.045 54.086 52.037 0.006 0.000 0.636 337 A CB -1.190 17.821 19.000 0.018 0.000 0.810 337 A HN 0.551 nan 8.150 nan 0.000 0.448 338 G N -1.410 107.420 108.800 0.050 0.000 2.394 338 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 338 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 338 G C 1.439 176.383 174.900 0.073 0.000 1.176 338 G CA 1.045 46.177 45.100 0.052 0.000 0.786 338 G HN 0.491 nan 8.290 nan 0.000 0.533 339 F N 1.115 121.049 119.950 -0.028 0.000 2.134 339 F HA 0.123 4.649 4.527 -0.001 0.000 0.299 339 F C 2.116 177.885 175.800 -0.053 0.000 1.097 339 F CA 1.120 59.103 58.000 -0.028 0.000 1.264 339 F CB -0.054 38.938 39.000 -0.012 0.000 1.001 339 F HN 0.007 nan 8.300 nan 0.000 0.479 340 L N 0.461 121.597 121.223 -0.146 0.000 2.591 340 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 340 L C 0.067 176.773 176.870 -0.274 0.000 1.133 340 L CA 0.202 54.868 54.840 -0.289 0.000 0.880 340 L CB -0.674 41.259 42.059 -0.210 0.000 1.033 340 L HN 0.190 nan 8.230 nan 0.000 0.450 341 N N 0.599 119.184 118.700 -0.191 0.000 2.740 341 N HA -0.185 4.554 4.740 -0.000 0.000 0.248 341 N C -0.342 175.063 175.510 -0.175 0.000 1.062 341 N CA 0.663 53.621 53.050 -0.153 0.000 0.704 341 N CB -1.828 36.567 38.487 -0.153 0.000 0.968 341 N HN 0.320 nan 8.380 nan 0.000 0.547 342 L N 1.039 122.146 121.223 -0.193 0.000 2.454 342 L HA 0.119 4.459 4.340 -0.000 0.000 0.284 342 L C 0.767 177.586 176.870 -0.084 0.000 1.139 342 L CA 0.011 54.710 54.840 -0.235 0.000 0.911 342 L CB 0.042 41.899 42.059 -0.337 0.000 1.262 342 L HN -0.032 nan 8.230 nan 0.000 0.453 343 T N 2.341 116.866 114.554 -0.049 0.000 2.902 343 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 343 T C 1.280 176.010 174.700 0.050 0.000 1.012 343 T CA 0.841 62.946 62.100 0.007 0.000 1.151 343 T CB 0.976 69.853 68.868 0.015 0.000 0.946 343 T HN 0.990 nan 8.240 nan 0.000 0.542 344 G N 2.389 111.217 108.800 0.047 0.000 2.176 344 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 344 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 344 G C 0.155 175.100 174.900 0.076 0.000 0.979 344 G CA -0.098 45.040 45.100 0.064 0.000 0.641 344 G HN 0.582 nan 8.290 nan 0.000 0.530 345 K N -0.415 120.027 120.400 0.071 0.000 2.258 345 K HA 0.701 5.021 4.320 -0.000 0.000 0.236 345 K C 1.322 177.965 176.600 0.072 0.000 1.008 345 K CA -0.193 56.144 56.287 0.084 0.000 0.869 345 K CB 0.888 33.447 32.500 0.098 0.000 1.171 345 K HN 1.197 nan 8.250 nan 0.000 0.447 346 G N 0.509 109.363 108.800 0.091 0.000 2.189 346 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.267 346 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.267 346 G C -0.305 174.649 174.900 0.090 0.000 0.975 346 G CA 0.685 45.843 45.100 0.097 0.000 0.644 346 G HN 0.525 nan 8.290 nan 0.000 0.537 347 E N -1.104 119.142 120.200 0.078 0.000 2.343 347 E HA 0.529 4.878 4.350 -0.000 0.000 0.278 347 E C -0.868 175.770 176.600 0.063 0.000 0.910 347 E CA -1.017 55.426 56.400 0.072 0.000 0.757 347 E CB 1.785 31.521 29.700 0.060 0.000 1.218 347 E HN 0.147 nan 8.360 nan 0.000 0.435 348 I N 3.651 124.258 120.570 0.062 0.000 2.269 348 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 348 I C -0.763 175.377 176.117 0.039 0.000 1.106 348 I CA 0.246 61.575 61.300 0.049 0.000 1.248 348 I CB 0.014 38.044 38.000 0.050 0.000 1.444 348 I HN 0.183 nan 8.210 nan 0.000 0.497 349 L N 7.663 128.907 121.223 0.034 0.000 2.445 349 L HA 0.530 4.870 4.340 -0.000 0.000 0.262 349 L C -2.513 174.372 176.870 0.025 0.000 0.974 349 L CA -2.127 52.730 54.840 0.028 0.000 0.822 349 L CB 2.380 44.456 42.059 0.030 0.000 1.339 349 L HN 0.208 nan 8.230 nan 0.000 0.409 350 P HA 0.084 nan 4.420 nan 0.000 0.265 350 P C 0.791 178.106 177.300 0.024 0.000 1.187 350 P CA 0.958 64.070 63.100 0.020 0.000 0.766 350 P CB 0.712 32.422 31.700 0.016 0.000 0.820 351 G N 1.553 110.369 108.800 0.027 0.000 2.268 351 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 351 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 351 G C 0.485 175.405 174.900 0.034 0.000 1.010 351 G CA -0.295 44.823 45.100 0.029 0.000 0.618 351 G HN 0.537 nan 8.290 nan 0.000 0.516 352 N N 1.650 120.371 118.700 0.036 0.000 2.381 352 N HA 0.425 5.164 4.740 -0.000 0.000 0.254 352 N C -0.293 175.244 175.510 0.046 0.000 1.264 352 N CA -0.273 52.804 53.050 0.044 0.000 0.942 352 N CB 0.330 38.845 38.487 0.047 0.000 1.190 352 N HN 0.215 nan 8.380 nan 0.000 0.495 353 D N 0.084 120.518 120.400 0.058 0.000 2.345 353 D HA 0.160 4.799 4.640 -0.000 0.000 0.247 353 D C -0.113 176.220 176.300 0.054 0.000 1.108 353 D CA -0.155 53.880 54.000 0.058 0.000 0.894 353 D CB 0.551 41.396 40.800 0.075 0.000 1.203 353 D HN 0.457 nan 8.370 nan 0.000 0.430 354 A N 2.690 125.538 122.820 0.047 0.000 3.052 354 A HA 0.049 4.369 4.320 -0.000 0.000 0.266 354 A C -0.375 177.255 177.584 0.076 0.000 1.855 354 A CA -0.145 51.917 52.037 0.042 0.000 1.473 354 A CB -0.483 18.529 19.000 0.020 0.000 1.038 354 A HN 0.230 nan 8.150 nan 0.000 0.619 355 D N 1.348 121.793 120.400 0.075 0.000 2.473 355 D HA 0.542 5.181 4.640 -0.000 0.000 0.226 355 D C -0.436 175.911 176.300 0.077 0.000 1.089 355 D CA 0.385 54.435 54.000 0.084 0.000 0.883 355 D CB 0.851 41.700 40.800 0.080 0.000 1.029 355 D HN 0.379 nan 8.370 nan 0.000 0.517 356 L N 1.217 122.509 121.223 0.115 0.000 2.388 356 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 356 L C -0.493 176.450 176.870 0.121 0.000 0.998 356 L CA -0.929 53.970 54.840 0.098 0.000 0.817 356 L CB 2.103 44.194 42.059 0.054 0.000 1.338 356 L HN -0.018 nan 8.230 nan 0.000 0.414 357 L N 2.161 123.409 121.223 0.043 0.000 2.334 357 L HA 0.689 5.029 4.340 -0.000 0.000 0.276 357 L C -0.823 176.082 176.870 0.058 0.000 1.014 357 L CA -1.002 53.839 54.840 0.002 0.000 0.815 357 L CB 2.201 44.174 42.059 -0.143 0.000 1.268 357 L HN 0.232 nan 8.230 nan 0.000 0.428 358 V N 3.844 123.802 119.914 0.073 0.000 2.409 358 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 358 V C 0.079 176.201 176.094 0.048 0.000 1.020 358 V CA -0.234 62.117 62.300 0.085 0.000 0.848 358 V CB 1.622 33.522 31.823 0.128 0.000 0.990 358 V HN 0.734 nan 8.190 nan 0.000 0.430 359 M N 2.852 122.481 119.600 0.049 0.000 2.691 359 M HA 0.530 5.010 4.480 -0.000 0.000 0.293 359 M C 0.114 176.443 176.300 0.047 0.000 1.259 359 M CA -0.640 54.683 55.300 0.038 0.000 0.827 359 M CB 2.827 35.443 32.600 0.027 0.000 1.753 359 M HN 0.697 nan 8.290 nan 0.000 0.465 360 T N -2.596 111.981 114.554 0.040 0.000 2.874 360 T HA 0.354 4.704 4.350 -0.000 0.000 0.281 360 T C -2.234 172.491 174.700 0.041 0.000 0.994 360 T CA -1.565 60.560 62.100 0.043 0.000 1.015 360 T CB 0.624 69.514 68.868 0.036 0.000 1.028 360 T HN 0.341 nan 8.240 nan 0.000 0.523 361 P HA -0.054 nan 4.420 nan 0.000 0.221 361 P C 0.652 177.969 177.300 0.029 0.000 1.145 361 P CA 0.955 64.085 63.100 0.050 0.000 0.795 361 P CB -0.102 31.637 31.700 0.066 0.000 0.775 362 E N -0.263 119.954 120.200 0.029 0.000 2.437 362 E HA 0.165 4.515 4.350 -0.000 0.000 0.189 362 E C 0.299 176.911 176.600 0.020 0.000 1.054 362 E CA -0.327 56.088 56.400 0.024 0.000 0.874 362 E CB -1.018 28.699 29.700 0.027 0.000 1.011 362 E HN 0.097 nan 8.360 nan 0.000 0.474 363 L N 0.358 121.590 121.223 0.015 0.000 3.468 363 L HA -0.231 4.108 4.340 -0.000 0.000 0.537 363 L C -0.017 176.875 176.870 0.035 0.000 1.321 363 L CA 0.221 55.072 54.840 0.018 0.000 0.899 363 L CB -1.433 40.633 42.059 0.011 0.000 1.635 363 L HN 0.376 nan 8.230 nan 0.000 0.856 364 R N 1.594 122.114 120.500 0.033 0.000 2.599 364 R HA 0.683 5.023 4.340 -0.000 0.000 0.295 364 R C -0.055 176.262 176.300 0.028 0.000 0.963 364 R CA -0.929 55.191 56.100 0.035 0.000 0.883 364 R CB 1.455 31.774 30.300 0.031 0.000 1.171 364 R HN 0.298 nan 8.270 nan 0.000 0.450 365 I N 4.247 124.831 120.570 0.024 0.000 2.556 365 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 365 I C 0.759 176.878 176.117 0.003 0.000 1.114 365 I CA 0.517 61.819 61.300 0.003 0.000 1.418 365 I CB 1.230 39.220 38.000 -0.017 0.000 1.394 365 I HN 0.811 nan 8.210 nan 0.000 0.552 366 E N 3.810 124.012 120.200 0.004 0.000 2.357 366 E HA 0.128 4.477 4.350 -0.000 0.000 0.202 366 E C -0.160 176.433 176.600 -0.011 0.000 0.855 366 E CA 0.098 56.502 56.400 0.006 0.000 1.048 366 E CB 0.634 30.349 29.700 0.025 0.000 1.037 366 E HN 0.628 nan 8.360 nan 0.000 0.499 367 Q N 0.516 120.314 119.800 -0.003 0.000 2.433 367 Q HA 0.627 4.967 4.340 -0.000 0.000 0.279 367 Q C -1.284 174.675 176.000 -0.068 0.000 1.105 367 Q CA -0.796 54.980 55.803 -0.046 0.000 0.815 367 Q CB 3.512 32.264 28.738 0.024 0.000 1.403 367 Q HN -0.119 nan 8.270 nan 0.000 0.435 368 V N 1.622 121.402 119.914 -0.224 0.000 2.711 368 V HA 0.381 4.501 4.120 -0.000 0.000 0.304 368 V C -1.774 174.082 176.094 -0.398 0.000 1.097 368 V CA -0.780 61.409 62.300 -0.184 0.000 0.906 368 V CB 1.360 33.089 31.823 -0.157 0.000 1.015 368 V HN 0.629 nan 8.190 nan 0.000 0.427 369 Y N 2.462 122.738 120.300 -0.040 0.000 2.352 369 Y HA 0.800 5.350 4.550 -0.001 0.000 0.339 369 Y C 0.373 176.257 175.900 -0.026 0.000 0.992 369 Y CA -0.693 57.392 58.100 -0.026 0.000 1.100 369 Y CB 2.217 40.670 38.460 -0.012 0.000 1.192 369 Y HN 0.721 nan 8.280 nan 0.000 0.458 370 A N 3.000 125.873 122.820 0.088 0.000 2.319 370 A HA 0.694 5.013 4.320 -0.000 0.000 0.310 370 A C 0.008 177.629 177.584 0.062 0.000 1.152 370 A CA -1.158 50.909 52.037 0.050 0.000 0.783 370 A CB 0.340 19.337 19.000 -0.005 0.000 1.184 370 A HN 0.947 nan 8.150 nan 0.000 0.474 371 R N 1.565 122.103 120.500 0.064 0.000 3.405 371 R HA -0.239 4.101 4.340 -0.000 0.000 0.258 371 R C 1.172 177.511 176.300 0.065 0.000 1.030 371 R CA 1.368 57.499 56.100 0.052 0.000 0.691 371 R CB -1.922 28.393 30.300 0.025 0.000 1.093 371 R HN 2.427 nan 8.270 nan 0.000 0.448 372 G N -0.587 108.279 108.800 0.110 0.000 2.184 372 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.264 372 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.264 372 G C 0.070 175.099 174.900 0.216 0.000 0.975 372 G CA 0.694 45.876 45.100 0.136 0.000 0.642 372 G HN 0.502 nan 8.290 nan 0.000 0.536 373 K N 0.133 120.630 120.400 0.163 0.000 2.159 373 K HA 0.645 4.964 4.320 -0.000 0.000 0.266 373 K C -0.009 176.584 176.600 -0.012 0.000 0.975 373 K CA -1.173 55.169 56.287 0.091 0.000 0.865 373 K CB 0.922 33.431 32.500 0.015 0.000 1.087 373 K HN 0.126 nan 8.250 nan 0.000 0.446 374 L N 5.968 127.128 121.223 -0.104 0.000 2.456 374 L HA 0.077 4.417 4.340 -0.000 0.000 0.277 374 L C 0.570 177.278 176.870 -0.268 0.000 1.124 374 L CA 0.562 55.158 54.840 -0.407 0.000 0.880 374 L CB 0.510 42.380 42.059 -0.315 0.000 1.192 374 L HN 0.851 nan 8.230 nan 0.000 0.463 375 M N 4.241 123.659 119.600 -0.304 0.000 2.571 375 M HA 0.274 4.754 4.480 -0.000 0.000 0.259 375 M C -0.132 176.066 176.300 -0.169 0.000 1.205 375 M CA 0.440 55.628 55.300 -0.186 0.000 1.138 375 M CB 0.220 32.731 32.600 -0.149 0.000 1.329 375 M HN 0.303 nan 8.290 nan 0.000 0.503 376 V N 1.143 120.930 119.914 -0.212 0.000 2.686 376 V HA 0.461 4.580 4.120 -0.000 0.000 0.306 376 V C -0.593 175.407 176.094 -0.157 0.000 1.065 376 V CA -0.974 61.235 62.300 -0.151 0.000 0.894 376 V CB 3.101 34.850 31.823 -0.122 0.000 1.004 376 V HN 0.146 nan 8.190 nan 0.000 0.424 377 K N 2.560 122.900 120.400 -0.101 0.000 2.482 377 K HA 0.384 4.703 4.320 -0.000 0.000 0.251 377 K C -0.852 175.724 176.600 -0.040 0.000 0.936 377 K CA -0.495 55.749 56.287 -0.072 0.000 0.791 377 K CB 1.457 33.919 32.500 -0.063 0.000 1.213 377 K HN 0.796 nan 8.250 nan 0.000 0.428 378 D N 2.731 123.117 120.400 -0.023 0.000 2.708 378 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 378 D C 0.490 176.784 176.300 -0.010 0.000 1.146 378 D CA 1.691 55.686 54.000 -0.009 0.000 0.662 378 D CB -1.108 39.691 40.800 -0.003 0.000 1.059 378 D HN 1.102 nan 8.370 nan 0.000 0.428 379 G N -0.175 108.615 108.800 -0.017 0.000 2.179 379 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 379 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 379 G C 0.103 174.993 174.900 -0.017 0.000 1.010 379 G CA 0.886 45.978 45.100 -0.014 0.000 0.736 379 G HN 0.493 nan 8.290 nan 0.000 0.513 380 K N -0.311 120.071 120.400 -0.029 0.000 2.535 380 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 380 K C 0.295 176.868 176.600 -0.044 0.000 0.948 380 K CA -0.299 55.971 56.287 -0.028 0.000 0.796 380 K CB 2.027 34.517 32.500 -0.017 0.000 1.216 380 K HN 0.646 nan 8.250 nan 0.000 0.432 381 A N 1.442 124.236 122.820 -0.043 0.000 2.548 381 A HA 0.021 4.341 4.320 -0.000 0.000 0.247 381 A C 1.031 178.583 177.584 -0.053 0.000 1.067 381 A CA -0.088 51.916 52.037 -0.055 0.000 0.757 381 A CB -0.617 18.353 19.000 -0.050 0.000 0.996 381 A HN 1.067 nan 8.150 nan 0.000 0.504 382 C N 1.067 120.327 119.300 -0.067 0.000 3.038 382 C HA 0.540 5.000 4.460 -0.000 0.000 0.279 382 C C 0.206 175.160 174.990 -0.061 0.000 1.276 382 C CA -0.341 58.641 59.018 -0.059 0.000 1.697 382 C CB -1.547 26.154 27.740 -0.064 0.000 2.032 382 C HN 0.480 nan 8.230 nan 0.000 0.636 383 V N 2.012 121.885 119.914 -0.069 0.000 2.483 383 V HA 0.481 4.600 4.120 -0.000 0.000 0.297 383 V C -0.611 175.443 176.094 -0.066 0.000 1.027 383 V CA -0.197 62.062 62.300 -0.069 0.000 0.855 383 V CB 1.509 33.286 31.823 -0.077 0.000 0.995 383 V HN 0.384 nan 8.190 nan 0.000 0.424 384 K N 2.117 122.478 120.400 -0.064 0.000 2.350 384 K HA 0.727 5.047 4.320 -0.000 0.000 0.241 384 K C 0.386 176.940 176.600 -0.076 0.000 0.994 384 K CA -0.744 55.507 56.287 -0.060 0.000 0.839 384 K CB 2.084 34.558 32.500 -0.044 0.000 1.244 384 K HN 0.830 nan 8.250 nan 0.000 0.443 385 G N 0.133 108.893 108.800 -0.066 0.000 2.432 385 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.239 385 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.239 385 G C 0.718 175.527 174.900 -0.152 0.000 1.291 385 G CA -0.158 44.892 45.100 -0.084 0.000 0.863 385 G HN 0.582 nan 8.290 nan 0.000 0.560 386 T N 1.595 115.993 114.554 -0.261 0.000 2.718 386 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 386 T C 1.224 175.447 174.700 -0.795 0.000 1.033 386 T CA 1.929 63.703 62.100 -0.545 0.000 1.151 386 T CB -0.282 68.155 68.868 -0.718 0.000 0.853 386 T HN 0.483 nan 8.240 nan 0.000 0.466 387 F N 0.168 120.112 119.950 -0.010 0.000 2.735 387 F HA 0.337 4.863 4.527 -0.001 0.000 0.308 387 F C 0.764 176.562 175.800 -0.004 0.000 1.112 387 F CA -0.720 57.276 58.000 -0.006 0.000 1.235 387 F CB 0.463 39.461 39.000 -0.004 0.000 1.027 387 F HN -0.029 nan 8.300 nan 0.000 0.528 388 E N 1.665 121.919 120.200 0.091 0.000 2.384 388 E HA 0.208 4.557 4.350 -0.000 0.000 0.266 388 E C 0.223 176.862 176.600 0.065 0.000 1.012 388 E CA 0.364 56.805 56.400 0.068 0.000 0.901 388 E CB 0.992 30.704 29.700 0.019 0.000 0.967 388 E HN 0.198 nan 8.360 nan 0.000 0.435 389 T N 0.000 114.591 114.554 0.062 0.000 3.816 389 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 389 T CA 0.000 62.130 62.100 0.050 0.000 1.349 389 T CB 0.000 68.903 68.868 0.058 0.000 0.612 389 T HN 0.000 nan 8.240 nan 0.000 0.658