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 2vjp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGFLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.543 174.700 -0.262 0.000 1.109 2 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 2 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 3 K N 2.286 122.450 120.400 -0.393 0.000 2.110 3 K HA 0.417 4.731 4.320 -0.010 0.000 0.263 3 K C -1.888 174.346 176.600 -0.609 0.000 0.975 3 K CA -2.337 53.454 56.287 -0.827 0.000 0.895 3 K CB 1.159 33.250 32.500 -0.683 0.000 1.060 3 K HN 0.161 nan 8.250 nan 0.000 0.448 4 P HA -0.182 nan 4.420 nan 0.000 0.216 4 P C 0.412 177.567 177.300 -0.241 0.000 1.154 4 P CA 1.442 64.300 63.100 -0.404 0.000 0.865 4 P CB 0.213 31.664 31.700 -0.415 0.000 0.789 5 L N -2.035 119.046 121.223 -0.236 0.000 2.818 5 L HA 0.202 4.536 4.340 -0.010 0.000 0.243 5 L C 0.081 176.881 176.870 -0.117 0.000 1.185 5 L CA -0.479 54.281 54.840 -0.134 0.000 0.988 5 L CB -0.317 41.683 42.059 -0.098 0.000 1.292 5 L HN -0.150 nan 8.230 nan 0.000 0.519 6 D N 1.667 121.979 120.400 -0.147 0.000 2.533 6 D HA 0.141 4.775 4.640 -0.010 0.000 0.236 6 D C 1.337 177.594 176.300 -0.071 0.000 1.137 6 D CA 1.616 55.551 54.000 -0.108 0.000 0.867 6 D CB 1.213 41.942 40.800 -0.118 0.000 1.170 6 D HN 0.385 nan 8.370 nan 0.000 0.474 7 G N 2.419 111.186 108.800 -0.055 0.000 2.179 7 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.260 7 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.260 7 G C 0.414 175.292 174.900 -0.037 0.000 0.977 7 G CA -0.336 44.740 45.100 -0.040 0.000 0.641 7 G HN 0.499 nan 8.290 nan 0.000 0.533 8 I N 1.726 122.270 120.570 -0.043 0.000 2.379 8 I HA 0.214 4.378 4.170 -0.010 0.000 0.290 8 I C 0.262 176.358 176.117 -0.036 0.000 1.063 8 I CA -0.941 60.336 61.300 -0.038 0.000 1.351 8 I CB 0.767 38.744 38.000 -0.039 0.000 1.410 8 I HN 0.146 nan 8.210 nan 0.000 0.505 9 N N 7.286 125.967 118.700 -0.032 0.000 2.414 9 N HA 0.212 4.946 4.740 -0.010 0.000 0.256 9 N C -1.075 174.414 175.510 -0.034 0.000 1.029 9 N CA -0.196 52.834 53.050 -0.035 0.000 0.948 9 N CB 1.268 39.737 38.487 -0.031 0.000 1.102 9 N HN 0.242 nan 8.380 nan 0.000 0.496 10 V N 4.493 124.380 119.914 -0.045 0.000 2.370 10 V HA 0.304 4.418 4.120 -0.010 0.000 0.283 10 V C 0.045 176.091 176.094 -0.081 0.000 1.023 10 V CA -0.942 61.330 62.300 -0.047 0.000 0.857 10 V CB 1.263 33.059 31.823 -0.044 0.000 0.985 10 V HN 0.487 nan 8.190 nan 0.000 0.443 11 L N 4.856 126.024 121.223 -0.093 0.000 2.268 11 L HA 0.523 4.857 4.340 -0.010 0.000 0.289 11 L C -0.308 176.394 176.870 -0.280 0.000 1.064 11 L CA 0.215 54.929 54.840 -0.211 0.000 0.824 11 L CB 0.761 42.705 42.059 -0.192 0.000 1.202 11 L HN 0.682 nan 8.230 nan 0.000 0.433 12 D N 3.797 124.004 120.400 -0.321 0.000 2.460 12 D HA 0.186 4.820 4.640 -0.010 0.000 0.232 12 D C 0.220 176.370 176.300 -0.250 0.000 1.079 12 D CA -0.131 53.751 54.000 -0.196 0.000 0.864 12 D CB 0.371 41.108 40.800 -0.106 0.000 1.048 12 D HN 0.407 nan 8.370 nan 0.000 0.523 13 F N 0.986 120.918 119.950 -0.030 0.000 2.765 13 F HA 0.076 4.597 4.527 -0.010 0.000 0.302 13 F C 1.624 177.343 175.800 -0.135 0.000 1.111 13 F CA -0.203 57.771 58.000 -0.043 0.000 1.359 13 F CB 0.033 39.014 39.000 -0.032 0.000 1.097 13 F HN 0.212 nan 8.300 nan 0.000 0.577 14 T N -0.596 113.985 114.554 0.045 0.000 2.860 14 T HA 0.290 4.634 4.350 -0.010 0.000 0.299 14 T C -0.300 174.462 174.700 0.103 0.000 1.045 14 T CA -0.383 61.711 62.100 -0.009 0.000 1.071 14 T CB 0.951 69.785 68.868 -0.057 0.000 0.985 14 T HN 0.358 nan 8.240 nan 0.000 0.537 15 H N -1.057 117.946 119.070 -0.110 0.000 2.990 15 H HA 0.613 5.163 4.556 -0.010 0.000 0.336 15 H C 0.337 175.596 175.328 -0.116 0.000 1.306 15 H CA -0.550 55.451 56.048 -0.079 0.000 1.118 15 H CB 0.454 30.189 29.762 -0.046 0.000 1.856 15 H HN 0.715 nan 8.280 nan 0.000 0.538 16 V N -0.827 118.989 119.914 -0.164 0.000 0.688 16 V HA -0.410 3.704 4.120 -0.010 0.000 0.092 16 V C 1.551 177.411 176.094 -0.390 0.000 0.820 16 V CA 2.418 64.525 62.300 -0.322 0.000 3.106 16 V CB -1.806 29.856 31.823 -0.269 0.000 0.214 16 V HN 1.012 nan 8.190 nan 0.000 0.138 17 Q N -1.180 118.441 119.800 -0.298 0.000 2.586 17 Q HA 0.444 4.778 4.340 -0.010 0.000 0.243 17 Q C 1.918 177.814 176.000 -0.173 0.000 0.846 17 Q CA 0.972 56.554 55.803 -0.367 0.000 0.959 17 Q CB 0.621 29.192 28.738 -0.279 0.000 1.227 17 Q HN 0.938 nan 8.270 nan 0.000 0.611 18 A N 0.888 123.648 122.820 -0.100 0.000 1.845 18 A HA -0.073 4.241 4.320 -0.010 0.000 0.215 18 A C 2.112 179.675 177.584 -0.035 0.000 1.195 18 A CA 1.915 53.927 52.037 -0.041 0.000 0.616 18 A CB -1.507 17.463 19.000 -0.050 0.000 0.832 18 A HN 0.559 nan 8.150 nan 0.000 0.443 19 G N 0.009 108.761 108.800 -0.080 0.000 2.480 19 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.216 19 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.216 19 G C -0.277 174.601 174.900 -0.037 0.000 1.200 19 G CA 1.372 46.431 45.100 -0.068 0.000 0.782 19 G HN 0.498 nan 8.290 nan 0.000 0.554 20 P HA -0.030 nan 4.420 nan 0.000 0.218 20 P C 2.098 179.439 177.300 0.069 0.000 1.148 20 P CA 1.852 64.952 63.100 0.000 0.000 0.822 20 P CB -0.122 31.567 31.700 -0.017 0.000 0.784 21 A N -1.050 121.857 122.820 0.145 0.000 1.902 21 A HA -0.245 4.069 4.320 -0.010 0.000 0.217 21 A C 2.469 180.077 177.584 0.039 0.000 1.181 21 A CA 1.748 53.899 52.037 0.190 0.000 0.623 21 A CB -1.822 17.351 19.000 0.288 0.000 0.818 21 A HN 0.296 nan 8.150 nan 0.000 0.443 22 C N -0.067 119.251 119.300 0.030 0.000 2.413 22 C HA -0.138 4.316 4.460 -0.010 0.000 0.277 22 C C 3.251 178.226 174.990 -0.025 0.000 1.228 22 C CA 2.479 61.504 59.018 0.011 0.000 1.731 22 C CB -1.394 26.352 27.740 0.011 0.000 2.042 22 C HN 0.746 nan 8.230 nan 0.000 0.468 23 T N -1.404 113.127 114.554 -0.038 0.000 2.904 23 T HA -0.206 4.138 4.350 -0.010 0.000 0.267 23 T C 1.884 176.516 174.700 -0.114 0.000 1.059 23 T CA 1.766 63.831 62.100 -0.058 0.000 1.137 23 T CB -0.684 68.156 68.868 -0.047 0.000 0.879 23 T HN 0.804 nan 8.240 nan 0.000 0.467 24 Q N -0.026 119.671 119.800 -0.172 0.000 2.050 24 Q HA -0.114 4.220 4.340 -0.010 0.000 0.202 24 Q C 2.318 177.947 176.000 -0.618 0.000 0.980 24 Q CA 1.580 57.158 55.803 -0.375 0.000 0.840 24 Q CB -0.259 28.230 28.738 -0.414 0.000 0.898 24 Q HN 0.475 nan 8.270 nan 0.000 0.424 25 M N -0.111 119.239 119.600 -0.416 0.000 2.229 25 M HA -0.073 4.401 4.480 -0.010 0.000 0.264 25 M C 1.777 178.070 176.300 -0.011 0.000 1.063 25 M CA 1.497 56.650 55.300 -0.245 0.000 1.114 25 M CB -0.037 32.569 32.600 0.010 0.000 1.387 25 M HN 0.284 nan 8.290 nan 0.000 0.420 26 M N -1.212 118.369 119.600 -0.032 0.000 2.117 26 M HA -0.093 4.381 4.480 -0.010 0.000 0.262 26 M C 2.155 178.463 176.300 0.012 0.000 1.065 26 M CA 1.721 57.020 55.300 -0.000 0.000 1.114 26 M CB -1.188 31.400 32.600 -0.021 0.000 1.361 26 M HN 0.477 nan 8.290 nan 0.000 0.408 27 G N 0.199 108.988 108.800 -0.018 0.000 2.440 27 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.218 27 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.218 27 G C 1.178 176.211 174.900 0.220 0.000 1.154 27 G CA 0.665 45.795 45.100 0.050 0.000 0.767 27 G HN 0.283 nan 8.290 nan 0.000 0.552 28 F N 0.691 120.676 119.950 0.057 0.000 2.216 28 F HA 0.114 4.634 4.527 -0.011 0.000 0.300 28 F C 2.383 178.265 175.800 0.137 0.000 1.085 28 F CA 0.160 58.219 58.000 0.099 0.000 1.326 28 F CB -0.580 38.498 39.000 0.131 0.000 1.027 28 F HN 0.078 nan 8.300 nan 0.000 0.497 29 L N -1.170 120.219 121.223 0.277 0.000 2.611 29 L HA 0.268 4.602 4.340 -0.010 0.000 0.229 29 L C 1.618 178.406 176.870 -0.137 0.000 1.137 29 L CA 0.769 55.652 54.840 0.073 0.000 0.901 29 L CB -0.555 41.533 42.059 0.048 0.000 1.098 29 L HN 0.367 nan 8.230 nan 0.000 0.456 30 G N -0.288 108.487 108.800 -0.042 0.000 2.211 30 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.201 30 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.201 30 G C 0.464 175.329 174.900 -0.058 0.000 0.997 30 G CA -0.167 44.881 45.100 -0.087 0.000 0.652 30 G HN 0.416 nan 8.290 nan 0.000 0.500 31 A N 0.305 123.101 122.820 -0.040 0.000 2.483 31 A HA 0.469 4.782 4.320 -0.010 0.000 0.238 31 A C 0.645 178.209 177.584 -0.032 0.000 1.070 31 A CA 0.739 52.752 52.037 -0.039 0.000 0.770 31 A CB 0.080 19.060 19.000 -0.034 0.000 1.008 31 A HN 0.772 nan 8.150 nan 0.000 0.497 32 N N 2.373 121.049 118.700 -0.040 0.000 2.482 32 N HA 0.283 5.017 4.740 -0.010 0.000 0.242 32 N C -1.099 174.381 175.510 -0.051 0.000 1.100 32 N CA -0.358 52.666 53.050 -0.044 0.000 0.946 32 N CB 0.323 38.784 38.487 -0.043 0.000 1.227 32 N HN 0.300 nan 8.380 nan 0.000 0.508 33 V N 5.821 125.703 119.914 -0.054 0.000 2.364 33 V HA 0.324 4.438 4.120 -0.010 0.000 0.272 33 V C 0.439 176.488 176.094 -0.076 0.000 1.036 33 V CA -0.539 61.724 62.300 -0.062 0.000 0.880 33 V CB 0.999 32.790 31.823 -0.054 0.000 0.991 33 V HN 0.531 nan 8.190 nan 0.000 0.460 34 I N 5.181 125.699 120.570 -0.087 0.000 2.330 34 I HA 0.366 4.529 4.170 -0.010 0.000 0.286 34 I C 0.321 176.372 176.117 -0.110 0.000 1.025 34 I CA -0.389 60.856 61.300 -0.092 0.000 1.197 34 I CB 1.055 38.998 38.000 -0.095 0.000 1.358 34 I HN 0.532 nan 8.210 nan 0.000 0.467 35 K N 7.448 127.811 120.400 -0.062 0.000 2.284 35 K HA 0.326 4.640 4.320 -0.010 0.000 0.287 35 K C -0.452 176.122 176.600 -0.043 0.000 1.081 35 K CA -0.631 55.629 56.287 -0.045 0.000 0.910 35 K CB 0.624 33.143 32.500 0.032 0.000 1.088 35 K HN 0.460 nan 8.250 nan 0.000 0.478 36 I N 4.696 125.196 120.570 -0.117 0.000 2.379 36 I HA 0.138 4.302 4.170 -0.010 0.000 0.290 36 I C 0.294 176.431 176.117 0.034 0.000 1.063 36 I CA 0.185 61.438 61.300 -0.079 0.000 1.351 36 I CB 0.586 38.463 38.000 -0.204 0.000 1.410 36 I HN 0.667 nan 8.210 nan 0.000 0.505 37 E N 5.340 125.569 120.200 0.047 0.000 2.256 37 E HA 0.387 4.731 4.350 -0.010 0.000 0.267 37 E C -0.231 176.397 176.600 0.048 0.000 0.892 37 E CA -1.089 55.346 56.400 0.058 0.000 0.775 37 E CB 2.581 32.312 29.700 0.052 0.000 1.207 37 E HN 0.349 nan 8.360 nan 0.000 0.420 38 R N 2.400 122.923 120.500 0.038 0.000 2.449 38 R HA 0.067 4.401 4.340 -0.010 0.000 0.296 38 R C -0.060 176.243 176.300 0.005 0.000 1.047 38 R CA -0.013 56.100 56.100 0.022 0.000 1.018 38 R CB 0.359 30.662 30.300 0.004 0.000 0.962 38 R HN 0.461 nan 8.270 nan 0.000 0.428 39 R N 1.882 122.384 120.500 0.003 0.000 2.494 39 R HA -0.139 4.195 4.340 -0.010 0.000 0.291 39 R C 1.098 177.392 176.300 -0.009 0.000 0.953 39 R CA 1.617 57.713 56.100 -0.006 0.000 1.098 39 R CB 0.192 30.487 30.300 -0.009 0.000 0.911 39 R HN 1.032 nan 8.270 nan 0.000 0.407 40 G N 1.072 109.866 108.800 -0.011 0.000 2.420 40 G HA2 -0.381 3.573 3.960 -0.010 0.000 0.221 40 G HA3 -0.381 3.573 3.960 -0.010 0.000 0.221 40 G C 0.702 175.588 174.900 -0.024 0.000 1.117 40 G CA 0.494 45.586 45.100 -0.014 0.000 0.657 40 G HN 0.666 nan 8.290 nan 0.000 0.512 41 S N -0.434 115.249 115.700 -0.028 0.000 2.891 41 S HA 0.549 5.013 4.470 -0.010 0.000 0.247 41 S C 2.056 176.626 174.600 -0.051 0.000 1.063 41 S CA 1.424 59.601 58.200 -0.039 0.000 0.857 41 S CB 0.495 63.673 63.200 -0.035 0.000 0.800 41 S HN 2.591 nan 8.310 nan 0.000 0.540 42 G N 2.225 111.003 108.800 -0.036 0.000 2.698 42 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.233 42 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.233 42 G C -0.794 174.090 174.900 -0.025 0.000 1.352 42 G CA -0.065 45.019 45.100 -0.027 0.000 0.879 42 G HN 0.606 nan 8.290 nan 0.000 0.567 43 D N 0.742 121.152 120.400 0.018 0.000 2.531 43 D HA 0.216 4.849 4.640 -0.010 0.000 0.239 43 D C 1.992 178.300 176.300 0.013 0.000 1.144 43 D CA 0.510 54.550 54.000 0.067 0.000 0.869 43 D CB 0.690 41.614 40.800 0.206 0.000 1.160 43 D HN 0.696 nan 8.370 nan 0.000 0.484 44 M N 2.412 122.008 119.600 -0.007 0.000 2.346 44 M HA -0.154 4.319 4.480 -0.010 0.000 0.263 44 M C 1.697 177.982 176.300 -0.025 0.000 1.064 44 M CA 1.978 57.244 55.300 -0.057 0.000 1.083 44 M CB -1.366 31.159 32.600 -0.124 0.000 1.399 44 M HN 0.310 nan 8.290 nan 0.000 0.435 45 T N -1.864 112.681 114.554 -0.015 0.000 2.881 45 T HA -0.069 4.275 4.350 -0.010 0.000 0.270 45 T C 1.876 176.677 174.700 0.168 0.000 1.068 45 T CA 1.382 63.499 62.100 0.029 0.000 1.131 45 T CB -0.539 68.207 68.868 -0.204 0.000 0.871 45 T HN 0.571 nan 8.240 nan 0.000 0.479 46 R N 1.124 121.655 120.500 0.052 0.000 2.113 46 R HA -0.053 4.281 4.340 -0.010 0.000 0.244 46 R C 2.669 178.967 176.300 -0.003 0.000 1.142 46 R CA 1.682 57.705 56.100 -0.129 0.000 0.953 46 R CB -0.747 29.337 30.300 -0.361 0.000 0.860 46 R HN 0.573 nan 8.270 nan 0.000 0.438 47 G N -0.886 107.935 108.800 0.035 0.000 3.189 47 G HA2 0.012 3.966 3.960 -0.010 0.000 0.225 47 G HA3 0.012 3.966 3.960 -0.010 0.000 0.225 47 G C -0.083 174.931 174.900 0.190 0.000 1.159 47 G CA -0.593 44.551 45.100 0.074 0.000 0.763 47 G HN 0.155 nan 8.290 nan 0.000 0.549 48 F N 1.520 121.490 119.950 0.033 0.000 2.390 48 F HA 0.399 4.920 4.527 -0.009 0.000 0.361 48 F C 0.611 176.483 175.800 0.119 0.000 1.124 48 F CA -1.205 56.837 58.000 0.070 0.000 1.149 48 F CB 0.411 39.453 39.000 0.070 0.000 1.160 48 F HN -0.077 nan 8.300 nan 0.000 0.501 49 L N 4.988 126.252 121.223 0.068 0.000 3.677 49 L HA -0.307 4.027 4.340 -0.010 0.000 0.464 49 L C 0.001 176.865 176.870 -0.009 0.000 1.278 49 L CA 0.262 55.053 54.840 -0.081 0.000 0.806 49 L CB -1.507 40.358 42.059 -0.324 0.000 1.610 49 L HN 0.712 nan 8.230 nan 0.000 0.867 50 Q N 0.964 120.791 119.800 0.045 0.000 2.395 50 Q HA 0.006 4.340 4.340 -0.010 0.000 0.271 50 Q C 1.360 177.375 176.000 0.025 0.000 1.026 50 Q CA 0.605 56.435 55.803 0.045 0.000 0.900 50 Q CB 0.605 29.372 28.738 0.048 0.000 1.266 50 Q HN 0.454 nan 8.270 nan 0.000 0.430 51 D N 1.063 121.478 120.400 0.025 0.000 2.346 51 D HA 0.010 4.644 4.640 -0.010 0.000 0.206 51 D C -0.268 176.046 176.300 0.023 0.000 1.001 51 D CA 0.523 54.534 54.000 0.020 0.000 0.871 51 D CB 0.571 41.383 40.800 0.020 0.000 0.943 51 D HN 0.207 nan 8.370 nan 0.000 0.518 52 K N 0.873 121.289 120.400 0.026 0.000 2.468 52 K HA 0.425 4.739 4.320 -0.010 0.000 0.252 52 K C -2.867 173.747 176.600 0.023 0.000 0.932 52 K CA -1.996 54.306 56.287 0.024 0.000 0.794 52 K CB 2.749 35.265 32.500 0.027 0.000 1.241 52 K HN -0.216 nan 8.250 nan 0.000 0.428 53 P HA -0.036 nan 4.420 nan 0.000 0.264 53 P C -0.639 176.670 177.300 0.014 0.000 1.183 53 P CA 0.308 63.419 63.100 0.017 0.000 0.763 53 P CB 0.306 32.015 31.700 0.015 0.000 0.807 54 N N -1.115 117.591 118.700 0.010 0.000 2.708 54 N HA -0.136 4.598 4.740 -0.010 0.000 0.251 54 N C -0.691 174.819 175.510 0.000 0.000 1.123 54 N CA 0.740 53.791 53.050 0.002 0.000 0.739 54 N CB -1.688 36.800 38.487 0.001 0.000 1.113 54 N HN 0.182 nan 8.380 nan 0.000 0.561 55 V N 0.860 120.779 119.914 0.008 0.000 2.555 55 V HA 0.224 4.337 4.120 -0.010 0.000 0.302 55 V C 0.259 176.361 176.094 0.013 0.000 1.038 55 V CA -0.989 61.319 62.300 0.013 0.000 0.887 55 V CB 2.243 34.084 31.823 0.029 0.000 0.991 55 V HN -0.007 nan 8.190 nan 0.000 0.434 56 D N 2.867 123.267 120.400 -0.000 0.000 2.533 56 D HA 0.051 4.685 4.640 -0.010 0.000 0.236 56 D C 0.706 177.063 176.300 0.095 0.000 1.137 56 D CA 0.419 54.418 54.000 -0.003 0.000 0.867 56 D CB 0.980 41.758 40.800 -0.037 0.000 1.170 56 D HN 0.732 nan 8.370 nan 0.000 0.474 57 S N 1.827 117.606 115.700 0.131 0.000 2.589 57 S HA 0.078 4.542 4.470 -0.010 0.000 0.265 57 S C 1.540 176.242 174.600 0.169 0.000 1.342 57 S CA -0.653 57.635 58.200 0.147 0.000 1.005 57 S CB 0.734 64.041 63.200 0.179 0.000 0.909 57 S HN 0.459 nan 8.310 nan 0.000 0.555 58 L N 0.617 121.899 121.223 0.099 0.000 2.201 58 L HA -0.046 4.287 4.340 -0.010 0.000 0.212 58 L C 2.282 179.258 176.870 0.177 0.000 1.105 58 L CA 1.312 56.176 54.840 0.041 0.000 0.775 58 L CB -0.571 41.487 42.059 -0.002 0.000 0.913 58 L HN 0.853 nan 8.230 nan 0.000 0.440 59 Y N -0.473 119.895 120.300 0.113 0.000 2.128 59 Y HA -0.409 4.136 4.550 -0.009 0.000 0.284 59 Y C 2.577 178.655 175.900 0.297 0.000 1.154 59 Y CA 1.630 59.858 58.100 0.213 0.000 1.149 59 Y CB -0.099 38.437 38.460 0.127 0.000 0.976 59 Y HN 0.145 nan 8.280 nan 0.000 0.505 60 F N 1.006 121.121 119.950 0.275 0.000 2.075 60 F HA -0.277 4.244 4.527 -0.011 0.000 0.297 60 F C 2.746 178.650 175.800 0.173 0.000 1.113 60 F CA 2.401 60.499 58.000 0.164 0.000 1.218 60 F CB -0.803 38.249 39.000 0.087 0.000 0.984 60 F HN 0.091 nan 8.300 nan 0.000 0.472 61 T N -1.370 113.223 114.554 0.065 0.000 2.867 61 T HA -0.220 4.124 4.350 -0.010 0.000 0.268 61 T C 1.844 176.498 174.700 -0.076 0.000 1.057 61 T CA 1.634 63.674 62.100 -0.100 0.000 1.136 61 T CB -0.634 68.105 68.868 -0.215 0.000 0.874 61 T HN 0.405 nan 8.240 nan 0.000 0.466 62 M N -0.445 119.138 119.600 -0.028 0.000 2.619 62 M HA 0.276 4.750 4.480 -0.010 0.000 0.251 62 M C 0.620 176.762 176.300 -0.263 0.000 1.106 62 M CA 0.957 56.222 55.300 -0.058 0.000 1.086 62 M CB -0.086 32.452 32.600 -0.105 0.000 1.465 62 M HN 0.241 nan 8.290 nan 0.000 0.506 63 F N -0.930 118.991 119.950 -0.048 0.000 2.706 63 F HA 0.231 4.751 4.527 -0.011 0.000 0.313 63 F C 0.967 176.636 175.800 -0.217 0.000 1.096 63 F CA -0.095 57.852 58.000 -0.089 0.000 1.219 63 F CB 0.455 39.448 39.000 -0.011 0.000 1.051 63 F HN 0.093 nan 8.300 nan 0.000 0.568 64 N N -0.775 117.805 118.700 -0.199 0.000 2.307 64 N HA 0.141 4.875 4.740 -0.010 0.000 0.248 64 N C -0.560 174.858 175.510 -0.153 0.000 1.322 64 N CA 0.088 52.951 53.050 -0.312 0.000 0.861 64 N CB 0.499 38.489 38.487 -0.827 0.000 1.303 64 N HN 0.020 nan 8.380 nan 0.000 0.498 65 C N 1.313 120.610 119.300 -0.004 0.000 2.700 65 C HA 0.085 4.539 4.460 -0.010 0.000 0.397 65 C C 1.301 176.383 174.990 0.153 0.000 1.301 65 C CA 0.116 59.221 59.018 0.144 0.000 2.219 65 C CB -0.608 27.313 27.740 0.301 0.000 2.699 65 C HN 0.570 nan 8.230 nan 0.000 0.669 66 N N 0.524 119.322 118.700 0.165 0.000 2.740 66 N HA -0.175 4.559 4.740 -0.010 0.000 0.248 66 N C -1.021 174.511 175.510 0.037 0.000 1.062 66 N CA 1.196 54.323 53.050 0.129 0.000 0.704 66 N CB -0.945 37.699 38.487 0.261 0.000 0.968 66 N HN 0.724 nan 8.380 nan 0.000 0.547 67 K N -0.096 120.308 120.400 0.007 0.000 2.508 67 K HA 0.516 4.830 4.320 -0.010 0.000 0.260 67 K C -0.316 176.237 176.600 -0.077 0.000 0.949 67 K CA -0.792 55.476 56.287 -0.032 0.000 0.834 67 K CB 2.447 34.937 32.500 -0.016 0.000 1.365 67 K HN -0.006 nan 8.250 nan 0.000 0.437 68 R N 0.447 120.855 120.500 -0.152 0.000 2.604 68 R HA 0.369 4.702 4.340 -0.010 0.000 0.287 68 R C -0.644 175.672 176.300 0.026 0.000 0.970 68 R CA -0.688 55.230 56.100 -0.303 0.000 0.946 68 R CB 2.027 32.017 30.300 -0.518 0.000 1.127 68 R HN 0.471 nan 8.270 nan 0.000 0.473 69 S N 2.641 118.512 115.700 0.285 0.000 2.437 69 S HA 0.482 4.946 4.470 -0.010 0.000 0.305 69 S C -0.601 174.100 174.600 0.168 0.000 1.109 69 S CA -0.737 57.590 58.200 0.212 0.000 1.099 69 S CB 0.599 63.936 63.200 0.227 0.000 1.004 69 S HN 0.528 nan 8.310 nan 0.000 0.475 70 I N 3.738 124.358 120.570 0.085 0.000 2.509 70 I HA 0.508 4.672 4.170 -0.010 0.000 0.293 70 I C -0.523 175.612 176.117 0.029 0.000 1.020 70 I CA -0.580 60.751 61.300 0.052 0.000 1.088 70 I CB 1.617 39.632 38.000 0.025 0.000 1.267 70 I HN 0.647 nan 8.210 nan 0.000 0.430 71 E N 6.428 126.637 120.200 0.015 0.000 2.283 71 E HA 0.508 4.852 4.350 -0.010 0.000 0.278 71 E C -1.431 175.161 176.600 -0.014 0.000 1.027 71 E CA -0.594 55.807 56.400 0.002 0.000 0.843 71 E CB 2.016 31.710 29.700 -0.008 0.000 1.062 71 E HN 0.322 nan 8.360 nan 0.000 0.401 72 L N 2.784 124.009 121.223 0.004 0.000 2.526 72 L HA 0.243 4.577 4.340 -0.010 0.000 0.263 72 L C -1.665 175.220 176.870 0.026 0.000 0.943 72 L CA -0.529 54.318 54.840 0.011 0.000 0.859 72 L CB 2.102 44.179 42.059 0.031 0.000 1.313 72 L HN 0.360 nan 8.230 nan 0.000 0.406 73 D N 4.607 125.017 120.400 0.017 0.000 2.428 73 D HA 0.297 4.930 4.640 -0.010 0.000 0.221 73 D C 0.700 177.026 176.300 0.044 0.000 1.123 73 D CA -0.095 53.919 54.000 0.023 0.000 0.869 73 D CB 0.953 41.758 40.800 0.008 0.000 1.032 73 D HN 0.594 nan 8.370 nan 0.000 0.506 74 M N 2.335 121.973 119.600 0.062 0.000 2.595 74 M HA 0.022 4.496 4.480 -0.010 0.000 0.248 74 M C 1.436 177.776 176.300 0.067 0.000 1.119 74 M CA 0.486 55.843 55.300 0.095 0.000 1.079 74 M CB 0.353 33.030 32.600 0.128 0.000 1.472 74 M HN 0.105 nan 8.290 nan 0.000 0.501 75 K N 0.181 120.599 120.400 0.029 0.000 2.366 75 K HA -0.004 4.309 4.320 -0.010 0.000 0.198 75 K C 0.923 177.529 176.600 0.011 0.000 1.044 75 K CA 0.678 56.970 56.287 0.008 0.000 0.973 75 K CB -0.055 32.441 32.500 -0.008 0.000 0.767 75 K HN 0.370 nan 8.250 nan 0.000 0.475 76 T N -1.002 113.565 114.554 0.022 0.000 2.904 76 T HA 0.153 4.496 4.350 -0.010 0.000 0.290 76 T C -1.842 172.876 174.700 0.030 0.000 1.018 76 T CA -1.877 60.235 62.100 0.019 0.000 1.075 76 T CB 1.231 70.110 68.868 0.018 0.000 0.986 76 T HN -0.171 nan 8.240 nan 0.000 0.523 77 P HA -0.042 nan 4.420 nan 0.000 0.218 77 P C 0.973 178.300 177.300 0.045 0.000 1.149 77 P CA 1.008 64.123 63.100 0.025 0.000 0.817 77 P CB 0.188 31.894 31.700 0.011 0.000 0.785 78 E N 0.116 120.339 120.200 0.038 0.000 2.072 78 E HA -0.065 4.279 4.350 -0.010 0.000 0.191 78 E C 2.407 179.042 176.600 0.058 0.000 0.985 78 E CA 1.530 57.955 56.400 0.042 0.000 0.801 78 E CB -1.357 28.359 29.700 0.027 0.000 0.750 78 E HN 0.254 nan 8.360 nan 0.000 0.452 79 G N 1.138 109.974 108.800 0.060 0.000 2.418 79 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.217 79 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.217 79 G C 1.369 176.351 174.900 0.138 0.000 1.158 79 G CA 0.847 45.995 45.100 0.080 0.000 0.771 79 G HN 0.158 nan 8.290 nan 0.000 0.545 80 K N 0.079 120.581 120.400 0.170 0.000 2.057 80 K HA -0.084 4.230 4.320 -0.010 0.000 0.207 80 K C 2.375 179.154 176.600 0.297 0.000 1.049 80 K CA 1.300 57.765 56.287 0.297 0.000 0.931 80 K CB -0.074 32.544 32.500 0.196 0.000 0.714 80 K HN 0.280 nan 8.250 nan 0.000 0.440 81 E N 1.590 121.894 120.200 0.175 0.000 2.077 81 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 81 E C 1.806 178.485 176.600 0.132 0.000 0.989 81 E CA 1.192 57.679 56.400 0.146 0.000 0.800 81 E CB -0.288 29.466 29.700 0.091 0.000 0.746 81 E HN 0.201 nan 8.360 nan 0.000 0.452 82 L N -0.260 121.026 121.223 0.105 0.000 2.042 82 L HA -0.181 4.153 4.340 -0.010 0.000 0.210 82 L C 2.443 179.358 176.870 0.076 0.000 1.076 82 L CA 0.837 55.721 54.840 0.074 0.000 0.749 82 L CB -0.428 41.662 42.059 0.051 0.000 0.893 82 L HN 0.253 nan 8.230 nan 0.000 0.432 83 L N -0.107 121.179 121.223 0.106 0.000 2.046 83 L HA -0.229 4.105 4.340 -0.010 0.000 0.208 83 L C 2.472 179.381 176.870 0.064 0.000 1.077 83 L CA 1.738 56.608 54.840 0.049 0.000 0.747 83 L CB -0.499 41.556 42.059 -0.006 0.000 0.896 83 L HN 0.230 nan 8.230 nan 0.000 0.432 84 E N -1.161 119.163 120.200 0.206 0.000 2.085 84 E HA -0.284 4.060 4.350 -0.010 0.000 0.194 84 E C 2.114 178.773 176.600 0.098 0.000 0.994 84 E CA 1.425 57.953 56.400 0.214 0.000 0.801 84 E CB -0.139 29.717 29.700 0.259 0.000 0.743 84 E HN 0.648 nan 8.360 nan 0.000 0.453 85 Q N -0.040 119.805 119.800 0.075 0.000 2.084 85 Q HA -0.122 4.212 4.340 -0.010 0.000 0.202 85 Q C 2.202 178.215 176.000 0.021 0.000 0.978 85 Q CA 1.260 57.087 55.803 0.041 0.000 0.844 85 Q CB -0.084 28.676 28.738 0.037 0.000 0.898 85 Q HN 0.347 nan 8.270 nan 0.000 0.426 86 M N -0.010 119.598 119.600 0.013 0.000 2.175 86 M HA -0.131 4.343 4.480 -0.010 0.000 0.264 86 M C 2.093 178.386 176.300 -0.010 0.000 1.063 86 M CA 1.264 56.556 55.300 -0.012 0.000 1.119 86 M CB -0.187 32.389 32.600 -0.039 0.000 1.377 86 M HN 0.186 nan 8.290 nan 0.000 0.415 87 I N 0.251 120.823 120.570 0.004 0.000 2.286 87 I HA -0.293 3.871 4.170 -0.010 0.000 0.248 87 I C 2.141 178.267 176.117 0.016 0.000 1.115 87 I CA 1.386 62.697 61.300 0.019 0.000 1.392 87 I CB -0.344 37.678 38.000 0.036 0.000 1.065 87 I HN 0.263 nan 8.210 nan 0.000 0.418 88 K N 0.620 121.026 120.400 0.010 0.000 2.288 88 K HA -0.087 4.227 4.320 -0.010 0.000 0.201 88 K C 1.595 178.194 176.600 -0.003 0.000 1.048 88 K CA 0.847 57.134 56.287 -0.000 0.000 0.956 88 K CB 0.066 32.565 32.500 -0.001 0.000 0.746 88 K HN 0.296 nan 8.250 nan 0.000 0.461 89 K N -0.025 120.373 120.400 -0.003 0.000 2.358 89 K HA 0.181 4.494 4.320 -0.010 0.000 0.197 89 K C 0.165 176.758 176.600 -0.011 0.000 1.025 89 K CA -0.197 56.085 56.287 -0.008 0.000 1.104 89 K CB 1.083 33.577 32.500 -0.009 0.000 0.855 89 K HN 0.002 nan 8.250 nan 0.000 0.531 90 A N 1.245 124.061 122.820 -0.006 0.000 2.293 90 A HA 0.183 4.496 4.320 -0.010 0.000 0.302 90 A C 0.164 177.750 177.584 0.003 0.000 1.119 90 A CA -0.493 51.541 52.037 -0.005 0.000 0.823 90 A CB 0.621 19.621 19.000 0.001 0.000 1.097 90 A HN 0.028 nan 8.150 nan 0.000 0.491 91 D N -0.179 120.220 120.400 -0.002 0.000 2.338 91 D HA 0.140 4.774 4.640 -0.010 0.000 0.224 91 D C -0.121 176.192 176.300 0.020 0.000 0.967 91 D CA 1.356 55.356 54.000 0.000 0.000 0.896 91 D CB 0.520 41.309 40.800 -0.019 0.000 1.028 91 D HN 0.256 nan 8.370 nan 0.000 0.493 92 V N 1.618 121.544 119.914 0.020 0.000 2.709 92 V HA 0.362 4.476 4.120 -0.010 0.000 0.308 92 V C -0.401 175.725 176.094 0.053 0.000 1.062 92 V CA -0.601 61.721 62.300 0.036 0.000 0.901 92 V CB 2.309 34.141 31.823 0.014 0.000 1.003 92 V HN -0.054 nan 8.190 nan 0.000 0.425 93 M N 4.256 123.917 119.600 0.101 0.000 2.268 93 M HA 0.693 5.167 4.480 -0.010 0.000 0.344 93 M C -1.116 175.278 176.300 0.157 0.000 1.106 93 M CA -0.700 54.700 55.300 0.167 0.000 1.010 93 M CB 2.052 34.813 32.600 0.269 0.000 1.649 93 M HN 0.416 nan 8.290 nan 0.000 0.443 94 V N 2.388 122.408 119.914 0.177 0.000 2.540 94 V HA 0.647 4.760 4.120 -0.010 0.000 0.302 94 V C -0.767 175.429 176.094 0.169 0.000 1.035 94 V CA -0.639 61.731 62.300 0.116 0.000 0.873 94 V CB 1.764 33.612 31.823 0.041 0.000 0.992 94 V HN 0.927 nan 8.190 nan 0.000 0.428 95 E N 2.756 122.989 120.200 0.054 0.000 2.390 95 E HA 0.515 4.859 4.350 -0.010 0.000 0.277 95 E C -0.725 175.783 176.600 -0.153 0.000 0.939 95 E CA -0.899 55.449 56.400 -0.087 0.000 0.769 95 E CB 1.814 31.470 29.700 -0.074 0.000 1.251 95 E HN 0.569 nan 8.360 nan 0.000 0.450 96 N N 2.178 120.696 118.700 -0.303 0.000 2.536 96 N HA 0.161 4.895 4.740 -0.010 0.000 0.286 96 N C -1.051 174.376 175.510 -0.138 0.000 1.577 96 N CA -0.435 52.492 53.050 -0.205 0.000 0.883 96 N CB 0.029 38.377 38.487 -0.232 0.000 1.390 96 N HN 0.280 nan 8.380 nan 0.000 0.491 97 F N 1.212 121.218 119.950 0.094 0.000 2.426 97 F HA 0.395 4.916 4.527 -0.010 0.000 0.309 97 F C 2.031 177.865 175.800 0.058 0.000 1.246 97 F CA -0.311 57.764 58.000 0.124 0.000 1.229 97 F CB 0.342 39.385 39.000 0.072 0.000 1.255 97 F HN -0.002 nan 8.300 nan 0.000 0.558 98 G N 0.357 109.332 108.800 0.292 0.000 2.699 98 G HA2 0.285 4.239 3.960 -0.010 0.000 0.246 98 G HA3 0.285 4.239 3.960 -0.010 0.000 0.246 98 G C -2.609 172.361 174.900 0.118 0.000 1.219 98 G CA -1.074 44.116 45.100 0.149 0.000 0.866 98 G HN 0.328 nan 8.290 nan 0.000 0.572 99 P HA 0.164 nan 4.420 nan 0.000 0.267 99 P C 0.914 178.249 177.300 0.058 0.000 1.205 99 P CA 1.115 64.255 63.100 0.066 0.000 0.765 99 P CB 0.974 32.710 31.700 0.061 0.000 0.828 100 G N 2.963 111.795 108.800 0.054 0.000 2.234 100 G HA2 -0.378 3.576 3.960 -0.010 0.000 0.260 100 G HA3 -0.378 3.576 3.960 -0.010 0.000 0.260 100 G C 1.171 176.078 174.900 0.010 0.000 0.987 100 G CA 0.597 45.717 45.100 0.034 0.000 0.625 100 G HN 0.697 nan 8.290 nan 0.000 0.532 101 A N -0.258 122.569 122.820 0.012 0.000 1.908 101 A HA 0.251 4.565 4.320 -0.010 0.000 0.218 101 A C 2.357 179.843 177.584 -0.164 0.000 1.181 101 A CA 2.297 54.285 52.037 -0.083 0.000 0.627 101 A CB -0.283 18.672 19.000 -0.075 0.000 0.818 101 A HN 1.231 nan 8.150 nan 0.000 0.445 102 L N -0.186 121.000 121.223 -0.061 0.000 2.109 102 L HA -0.087 4.247 4.340 -0.010 0.000 0.207 102 L C 1.591 178.477 176.870 0.026 0.000 1.086 102 L CA 2.111 56.922 54.840 -0.048 0.000 0.760 102 L CB -0.564 41.523 42.059 0.047 0.000 0.910 102 L HN 0.301 nan 8.230 nan 0.000 0.437 103 D N -0.325 120.096 120.400 0.035 0.000 2.104 103 D HA -0.195 4.439 4.640 -0.010 0.000 0.194 103 D C 2.300 178.579 176.300 -0.034 0.000 0.994 103 D CA 1.317 55.331 54.000 0.024 0.000 0.830 103 D CB -0.099 40.716 40.800 0.025 0.000 0.959 103 D HN 0.335 nan 8.370 nan 0.000 0.452 104 R N 0.167 120.636 120.500 -0.051 0.000 2.115 104 R HA 0.017 4.351 4.340 -0.010 0.000 0.230 104 R C 2.244 178.490 176.300 -0.090 0.000 1.111 104 R CA 0.917 56.972 56.100 -0.075 0.000 0.976 104 R CB -0.263 29.993 30.300 -0.073 0.000 0.870 104 R HN 0.364 nan 8.270 nan 0.000 0.445 105 M N -1.878 117.671 119.600 -0.084 0.000 2.618 105 M HA 0.265 4.739 4.480 -0.010 0.000 0.240 105 M C 0.656 176.958 176.300 0.004 0.000 1.123 105 M CA 1.350 56.623 55.300 -0.045 0.000 1.060 105 M CB 0.845 33.393 32.600 -0.086 0.000 1.535 105 M HN 0.191 nan 8.290 nan 0.000 0.507 106 G N 1.058 109.780 108.800 -0.131 0.000 2.205 106 G HA2 -0.139 3.815 3.960 -0.010 0.000 0.180 106 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.180 106 G C -0.454 173.961 174.900 -0.807 0.000 1.004 106 G CA -0.642 44.157 45.100 -0.501 0.000 0.670 106 G HN 0.477 nan 8.290 nan 0.000 0.496 107 F N 2.667 122.592 119.950 -0.042 0.000 2.686 107 F HA 0.458 4.979 4.527 -0.010 0.000 0.365 107 F C 0.910 176.779 175.800 0.115 0.000 1.196 107 F CA -0.229 57.826 58.000 0.093 0.000 1.198 107 F CB 1.017 40.092 39.000 0.124 0.000 1.454 107 F HN 0.198 nan 8.300 nan 0.000 0.539 108 T N -2.212 112.464 114.554 0.204 0.000 2.860 108 T HA -0.084 4.260 4.350 -0.010 0.000 0.299 108 T C 1.272 176.168 174.700 0.326 0.000 1.045 108 T CA -0.566 61.665 62.100 0.218 0.000 1.071 108 T CB 1.025 69.972 68.868 0.131 0.000 0.985 108 T HN 0.726 nan 8.240 nan 0.000 0.537 109 W N 1.706 123.078 121.300 0.119 0.000 2.321 109 W HA -0.228 4.426 4.660 -0.010 0.000 0.306 109 W C 1.454 178.038 176.519 0.108 0.000 1.217 109 W CA 1.639 59.047 57.345 0.106 0.000 1.257 109 W CB -0.118 29.386 29.460 0.073 0.000 1.145 109 W HN 0.828 nan 8.180 nan 0.000 0.509 110 E N -0.107 120.073 120.200 -0.033 0.000 2.058 110 E HA -0.277 4.066 4.350 -0.010 0.000 0.194 110 E C 1.748 178.287 176.600 -0.102 0.000 0.997 110 E CA 2.018 58.320 56.400 -0.164 0.000 0.801 110 E CB -1.270 28.421 29.700 -0.015 0.000 0.746 110 E HN 0.395 nan 8.360 nan 0.000 0.450 111 Y N 0.632 120.882 120.300 -0.084 0.000 2.181 111 Y HA -0.160 4.384 4.550 -0.010 0.000 0.288 111 Y C 1.922 177.808 175.900 -0.024 0.000 1.146 111 Y CA 1.322 59.393 58.100 -0.048 0.000 1.164 111 Y CB -0.228 38.218 38.460 -0.024 0.000 0.982 111 Y HN -0.000 nan 8.280 nan 0.000 0.515 112 I N -0.104 120.505 120.570 0.064 0.000 2.208 112 I HA -0.390 3.773 4.170 -0.010 0.000 0.245 112 I C 2.386 178.373 176.117 -0.218 0.000 1.097 112 I CA 1.694 63.004 61.300 0.017 0.000 1.363 112 I CB -0.501 37.633 38.000 0.223 0.000 1.051 112 I HN 0.310 nan 8.210 nan 0.000 0.413 113 Q N 0.118 119.629 119.800 -0.482 0.000 2.124 113 Q HA -0.266 4.068 4.340 -0.010 0.000 0.202 113 Q C 2.185 178.002 176.000 -0.306 0.000 0.977 113 Q CA 1.538 57.024 55.803 -0.527 0.000 0.850 113 Q CB -0.170 28.123 28.738 -0.743 0.000 0.901 113 Q HN 0.507 nan 8.270 nan 0.000 0.429 114 E N 0.676 120.704 120.200 -0.287 0.000 2.072 114 E HA -0.172 4.172 4.350 -0.010 0.000 0.191 114 E C 1.995 178.456 176.600 -0.231 0.000 0.985 114 E CA 0.633 56.890 56.400 -0.238 0.000 0.801 114 E CB 0.042 29.596 29.700 -0.243 0.000 0.750 114 E HN 0.327 nan 8.360 nan 0.000 0.452 115 L N 0.253 121.304 121.223 -0.286 0.000 2.046 115 L HA -0.108 4.226 4.340 -0.010 0.000 0.208 115 L C 1.183 177.985 176.870 -0.112 0.000 1.077 115 L CA 0.721 55.439 54.840 -0.202 0.000 0.747 115 L CB -0.098 41.852 42.059 -0.182 0.000 0.896 115 L HN 0.059 nan 8.230 nan 0.000 0.432 116 N N -1.461 117.176 118.700 -0.105 0.000 2.629 116 N HA 0.172 4.906 4.740 -0.010 0.000 0.277 116 N C -2.299 173.168 175.510 -0.073 0.000 1.188 116 N CA -1.436 51.577 53.050 -0.063 0.000 0.835 116 N CB 1.531 40.005 38.487 -0.021 0.000 1.420 116 N HN -0.288 nan 8.380 nan 0.000 0.542 117 P HA 0.021 nan 4.420 nan 0.000 0.225 117 P C 0.662 177.951 177.300 -0.019 0.000 1.148 117 P CA 1.005 64.064 63.100 -0.069 0.000 0.779 117 P CB 0.403 32.069 31.700 -0.056 0.000 0.780 118 R N -1.444 119.053 120.500 -0.004 0.000 2.290 118 R HA 0.168 4.502 4.340 -0.010 0.000 0.197 118 R C 0.496 176.825 176.300 0.048 0.000 0.913 118 R CA -0.141 55.967 56.100 0.014 0.000 1.040 118 R CB 0.028 30.322 30.300 -0.009 0.000 0.992 118 R HN 0.078 nan 8.270 nan 0.000 0.500 119 V N 1.885 121.843 119.914 0.074 0.000 2.686 119 V HA 0.187 4.301 4.120 -0.010 0.000 0.295 119 V C -0.046 176.179 176.094 0.219 0.000 1.055 119 V CA -0.199 62.172 62.300 0.117 0.000 1.050 119 V CB 0.883 32.775 31.823 0.115 0.000 0.984 119 V HN 0.064 nan 8.190 nan 0.000 0.482 120 I N 6.729 127.391 120.570 0.154 0.000 2.331 120 I HA 0.316 4.480 4.170 -0.010 0.000 0.292 120 I C -0.480 175.705 176.117 0.113 0.000 0.998 120 I CA -0.447 60.928 61.300 0.126 0.000 1.267 120 I CB 1.555 39.582 38.000 0.044 0.000 1.386 120 I HN 0.441 nan 8.210 nan 0.000 0.476 121 L N 7.557 128.800 121.223 0.033 0.000 2.272 121 L HA 0.747 5.081 4.340 -0.010 0.000 0.289 121 L C -0.290 176.522 176.870 -0.097 0.000 1.032 121 L CA -0.051 54.790 54.840 0.002 0.000 0.810 121 L CB 0.991 43.052 42.059 0.004 0.000 1.205 121 L HN 0.667 nan 8.230 nan 0.000 0.422 122 A N 3.727 126.533 122.820 -0.024 0.000 2.343 122 A HA 0.829 5.142 4.320 -0.010 0.000 0.316 122 A C -0.657 176.914 177.584 -0.021 0.000 1.104 122 A CA -0.108 51.906 52.037 -0.038 0.000 0.768 122 A CB 1.227 20.217 19.000 -0.017 0.000 1.213 122 A HN 0.831 nan 8.150 nan 0.000 0.456 123 S N 1.085 116.761 115.700 -0.040 0.000 2.548 123 S HA 0.716 5.180 4.470 -0.010 0.000 0.286 123 S C -0.861 173.714 174.600 -0.042 0.000 1.098 123 S CA -0.639 57.541 58.200 -0.033 0.000 0.930 123 S CB 1.460 64.645 63.200 -0.025 0.000 1.070 123 S HN 0.872 nan 8.310 nan 0.000 0.480 124 V N 3.029 122.912 119.914 -0.052 0.000 2.407 124 V HA 0.505 4.619 4.120 -0.010 0.000 0.278 124 V C 0.057 176.107 176.094 -0.073 0.000 1.037 124 V CA -0.430 61.830 62.300 -0.066 0.000 0.900 124 V CB 0.852 32.627 31.823 -0.079 0.000 0.983 124 V HN 0.912 nan 8.190 nan 0.000 0.459 125 K N 2.444 122.796 120.400 -0.080 0.000 2.295 125 K HA 0.634 4.948 4.320 -0.010 0.000 0.239 125 K C 1.151 177.665 176.600 -0.143 0.000 0.991 125 K CA -0.259 55.978 56.287 -0.083 0.000 0.845 125 K CB 2.040 34.512 32.500 -0.047 0.000 1.197 125 K HN 0.625 nan 8.250 nan 0.000 0.441 126 G N 0.263 108.967 108.800 -0.161 0.000 2.425 126 G HA2 -0.050 3.903 3.960 -0.010 0.000 0.213 126 G HA3 -0.050 3.903 3.960 -0.010 0.000 0.213 126 G C -0.272 174.401 174.900 -0.378 0.000 1.201 126 G CA 0.937 45.875 45.100 -0.270 0.000 0.799 126 G HN 0.420 nan 8.290 nan 0.000 0.534 127 Y N -0.234 119.938 120.300 -0.215 0.000 2.549 127 Y HA 0.646 5.190 4.550 -0.010 0.000 0.339 127 Y C 0.578 176.407 175.900 -0.119 0.000 1.053 127 Y CA -0.968 56.979 58.100 -0.255 0.000 1.105 127 Y CB 1.798 39.980 38.460 -0.462 0.000 1.258 127 Y HN 0.290 nan 8.280 nan 0.000 0.478 128 A N 1.185 124.081 122.820 0.127 0.000 2.425 128 A HA 0.137 4.450 4.320 -0.010 0.000 0.242 128 A C 0.052 177.711 177.584 0.124 0.000 1.077 128 A CA -0.491 51.609 52.037 0.105 0.000 0.781 128 A CB 0.007 19.077 19.000 0.117 0.000 1.020 128 A HN 0.807 nan 8.150 nan 0.000 0.494 129 E N 0.290 120.534 120.200 0.073 0.000 2.480 129 E HA 0.308 4.651 4.350 -0.010 0.000 0.258 129 E C 1.253 177.899 176.600 0.076 0.000 0.984 129 E CA 1.134 57.574 56.400 0.066 0.000 0.930 129 E CB -0.044 29.677 29.700 0.036 0.000 0.936 129 E HN 1.352 nan 8.360 nan 0.000 0.466 130 G N 3.835 112.683 108.800 0.081 0.000 2.234 130 G HA2 -0.277 3.676 3.960 -0.010 0.000 0.235 130 G HA3 -0.277 3.676 3.960 -0.010 0.000 0.235 130 G C 0.221 175.167 174.900 0.076 0.000 0.997 130 G CA 0.204 45.342 45.100 0.064 0.000 0.623 130 G HN 0.766 nan 8.290 nan 0.000 0.514 131 H N 1.309 120.391 119.070 0.020 0.000 2.897 131 H HA 0.428 4.978 4.556 -0.010 0.000 0.347 131 H C 1.866 177.173 175.328 -0.035 0.000 1.068 131 H CA 0.932 56.980 56.048 -0.000 0.000 1.426 131 H CB 1.186 30.966 29.762 0.030 0.000 1.410 131 H HN 0.385 nan 8.280 nan 0.000 0.597 132 A N 4.561 127.424 122.820 0.071 0.000 2.032 132 A HA -0.217 4.097 4.320 -0.010 0.000 0.221 132 A C 1.626 179.287 177.584 0.128 0.000 1.165 132 A CA 1.614 53.707 52.037 0.093 0.000 0.645 132 A CB -0.057 18.948 19.000 0.009 0.000 0.807 132 A HN 0.731 nan 8.150 nan 0.000 0.453 133 N N 0.014 118.734 118.700 0.033 0.000 2.251 133 N HA 0.033 4.767 4.740 -0.010 0.000 0.217 133 N C 1.168 176.301 175.510 -0.628 0.000 1.124 133 N CA 0.705 53.371 53.050 -0.640 0.000 0.843 133 N CB 0.073 37.619 38.487 -1.568 0.000 1.024 133 N HN 0.829 nan 8.380 nan 0.000 0.501 134 E N 0.621 120.741 120.200 -0.133 0.000 2.219 134 E HA -0.242 4.101 4.350 -0.010 0.000 0.198 134 E C 1.035 177.630 176.600 -0.008 0.000 0.998 134 E CA 1.174 57.574 56.400 0.001 0.000 0.818 134 E CB -0.463 29.297 29.700 0.100 0.000 0.741 134 E HN 0.547 nan 8.360 nan 0.000 0.477 135 H N 0.508 119.560 119.070 -0.029 0.000 2.548 135 H HA 0.227 4.777 4.556 -0.010 0.000 0.265 135 H C 0.683 176.007 175.328 -0.006 0.000 0.969 135 H CA -0.191 55.850 56.048 -0.011 0.000 1.155 135 H CB -0.264 29.488 29.762 -0.018 0.000 1.394 135 H HN 0.116 nan 8.280 nan 0.000 0.570 136 L N 2.185 123.135 121.223 -0.455 0.000 2.397 136 L HA 0.178 4.511 4.340 -0.010 0.000 0.271 136 L C 0.312 177.135 176.870 -0.077 0.000 1.148 136 L CA -0.287 54.406 54.840 -0.245 0.000 0.825 136 L CB 1.042 42.948 42.059 -0.256 0.000 1.117 136 L HN 0.031 nan 8.230 nan 0.000 0.456 137 K N 2.561 122.925 120.400 -0.060 0.000 2.297 137 K HA 0.440 4.754 4.320 -0.010 0.000 0.286 137 K C -0.982 175.470 176.600 -0.247 0.000 1.053 137 K CA -0.359 55.847 56.287 -0.134 0.000 0.940 137 K CB 1.362 33.863 32.500 0.002 0.000 1.019 137 K HN 0.253 nan 8.250 nan 0.000 0.475 138 V N 4.390 123.983 119.914 -0.535 0.000 2.577 138 V HA 0.405 4.519 4.120 -0.010 0.000 0.303 138 V C -1.264 174.309 176.094 -0.869 0.000 1.042 138 V CA -0.968 61.031 62.300 -0.502 0.000 0.872 138 V CB 0.843 32.437 31.823 -0.382 0.000 0.998 138 V HN 0.609 nan 8.190 nan 0.000 0.423 139 Y N 0.714 120.980 120.300 -0.056 0.000 2.581 139 Y HA 0.544 5.087 4.550 -0.010 0.000 0.345 139 Y C 1.001 176.875 175.900 -0.043 0.000 1.036 139 Y CA -0.892 57.178 58.100 -0.050 0.000 1.042 139 Y CB 1.305 39.748 38.460 -0.028 0.000 1.289 139 Y HN 0.657 nan 8.280 nan 0.000 0.471 140 E N 1.182 121.456 120.200 0.124 0.000 2.965 140 E HA -0.410 3.934 4.350 -0.010 0.000 0.215 140 E C 1.119 177.734 176.600 0.025 0.000 0.862 140 E CA 2.818 59.254 56.400 0.060 0.000 1.372 140 E CB -0.650 29.097 29.700 0.077 0.000 1.425 140 E HN 0.823 nan 8.360 nan 0.000 0.458 141 N N -0.712 118.013 118.700 0.042 0.000 2.331 141 N HA -0.064 4.670 4.740 -0.010 0.000 0.180 141 N C 1.850 177.365 175.510 0.008 0.000 1.019 141 N CA 1.192 54.255 53.050 0.022 0.000 0.881 141 N CB -0.210 38.296 38.487 0.031 0.000 0.972 141 N HN 0.176 nan 8.380 nan 0.000 0.435 142 V N 1.339 121.261 119.914 0.014 0.000 2.343 142 V HA -0.197 3.917 4.120 -0.010 0.000 0.247 142 V C 2.389 178.439 176.094 -0.073 0.000 1.051 142 V CA 1.829 64.121 62.300 -0.013 0.000 1.036 142 V CB -0.928 30.892 31.823 -0.005 0.000 0.654 142 V HN 0.287 nan 8.190 nan 0.000 0.451 143 A N -0.820 121.936 122.820 -0.107 0.000 1.930 143 A HA -0.232 4.082 4.320 -0.010 0.000 0.217 143 A C 2.188 179.705 177.584 -0.112 0.000 1.175 143 A CA 1.545 53.483 52.037 -0.166 0.000 0.627 143 A CB -0.421 18.475 19.000 -0.173 0.000 0.815 143 A HN 0.615 nan 8.150 nan 0.000 0.443 144 Q N -0.881 118.881 119.800 -0.063 0.000 2.124 144 Q HA -0.195 4.139 4.340 -0.010 0.000 0.202 144 Q C 2.292 178.274 176.000 -0.030 0.000 0.977 144 Q CA 1.645 57.424 55.803 -0.040 0.000 0.850 144 Q CB -0.460 28.266 28.738 -0.020 0.000 0.901 144 Q HN 0.770 nan 8.270 nan 0.000 0.429 145 C N 0.351 119.636 119.300 -0.025 0.000 2.466 145 C HA -0.083 4.370 4.460 -0.010 0.000 0.278 145 C C 3.171 178.156 174.990 -0.008 0.000 1.288 145 C CA 1.064 60.079 59.018 -0.006 0.000 1.722 145 C CB -0.954 26.790 27.740 0.008 0.000 2.017 145 C HN 0.655 nan 8.230 nan 0.000 0.488 146 S N 0.948 116.623 115.700 -0.043 0.000 2.402 146 S HA -0.028 4.436 4.470 -0.010 0.000 0.229 146 S C 1.716 176.295 174.600 -0.035 0.000 1.021 146 S CA 1.640 59.816 58.200 -0.041 0.000 0.974 146 S CB -0.601 62.483 63.200 -0.193 0.000 0.800 146 S HN 0.619 nan 8.310 nan 0.000 0.484 147 G N -0.551 108.212 108.800 -0.062 0.000 3.189 147 G HA2 0.479 4.433 3.960 -0.010 0.000 0.225 147 G HA3 0.479 4.433 3.960 -0.010 0.000 0.225 147 G C 0.964 175.856 174.900 -0.014 0.000 1.159 147 G CA -0.018 45.053 45.100 -0.048 0.000 0.763 147 G HN 1.312 nan 8.290 nan 0.000 0.549 148 G N -0.727 108.074 108.800 0.002 0.000 2.213 148 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.236 148 G HA3 -0.093 3.861 3.960 -0.010 0.000 0.236 148 G C 1.422 176.334 174.900 0.020 0.000 0.991 148 G CA 0.967 46.079 45.100 0.019 0.000 0.629 148 G HN 1.077 nan 8.290 nan 0.000 0.517 149 A N 0.712 123.535 122.820 0.005 0.000 1.873 149 A HA 0.443 4.757 4.320 -0.010 0.000 0.215 149 A C 2.852 180.443 177.584 0.011 0.000 1.186 149 A CA 2.919 54.959 52.037 0.005 0.000 0.616 149 A CB -0.971 18.024 19.000 -0.009 0.000 0.823 149 A HN 1.779 nan 8.150 nan 0.000 0.442 150 A N -0.081 122.745 122.820 0.010 0.000 1.902 150 A HA 0.132 4.446 4.320 -0.010 0.000 0.217 150 A C 2.490 180.091 177.584 0.029 0.000 1.181 150 A CA 2.154 54.201 52.037 0.016 0.000 0.623 150 A CB -1.045 17.965 19.000 0.016 0.000 0.818 150 A HN 1.125 nan 8.150 nan 0.000 0.443 151 A N -0.538 122.304 122.820 0.037 0.000 1.978 151 A HA -0.073 4.241 4.320 -0.010 0.000 0.220 151 A C 2.128 179.753 177.584 0.069 0.000 1.170 151 A CA 2.298 54.367 52.037 0.053 0.000 0.636 151 A CB -0.950 18.082 19.000 0.054 0.000 0.810 151 A HN 0.865 nan 8.150 nan 0.000 0.448 152 T N -4.367 110.226 114.554 0.064 0.000 3.129 152 T HA 0.316 4.660 4.350 -0.010 0.000 0.267 152 T C 0.193 174.923 174.700 0.050 0.000 1.018 152 T CA 0.288 62.440 62.100 0.086 0.000 0.903 152 T CB 0.057 68.983 68.868 0.097 0.000 1.067 152 T HN 0.097 nan 8.240 nan 0.000 0.549 153 T N 1.515 116.082 114.554 0.021 0.000 2.824 153 T HA 0.706 5.050 4.350 -0.010 0.000 0.282 153 T C 0.414 175.099 174.700 -0.025 0.000 0.993 153 T CA 0.165 62.253 62.100 -0.020 0.000 0.967 153 T CB 1.358 70.214 68.868 -0.020 0.000 0.960 153 T HN 0.775 nan 8.240 nan 0.000 0.441 154 G N 2.367 111.118 108.800 -0.083 0.000 2.384 154 G HA2 0.034 3.988 3.960 -0.010 0.000 0.204 154 G HA3 0.034 3.988 3.960 -0.010 0.000 0.204 154 G C -1.467 173.302 174.900 -0.219 0.000 1.237 154 G CA -0.977 44.094 45.100 -0.048 0.000 1.060 154 G HN 0.581 nan 8.290 nan 0.000 0.514 155 F N 0.454 120.304 119.950 -0.166 0.000 2.507 155 F HA 0.527 5.048 4.527 -0.010 0.000 0.327 155 F C 1.452 177.111 175.800 -0.234 0.000 1.068 155 F CA 0.072 57.850 58.000 -0.371 0.000 0.965 155 F CB 1.398 40.016 39.000 -0.637 0.000 1.192 155 F HN 0.756 nan 8.300 nan 0.000 0.476 156 W N -0.050 121.391 121.300 0.235 0.000 2.421 156 W HA -0.090 4.564 4.660 -0.009 0.000 0.270 156 W C 0.932 177.533 176.519 0.137 0.000 1.233 156 W CA 1.031 58.465 57.345 0.149 0.000 1.226 156 W CB -0.796 28.737 29.460 0.121 0.000 1.121 156 W HN 0.403 nan 8.180 nan 0.000 0.579 157 D N -0.432 119.910 120.400 -0.096 0.000 2.402 157 D HA 0.301 4.934 4.640 -0.010 0.000 0.216 157 D C 0.797 177.088 176.300 -0.016 0.000 1.128 157 D CA 0.134 54.149 54.000 0.026 0.000 0.833 157 D CB -0.267 40.556 40.800 0.039 0.000 0.971 157 D HN 0.163 nan 8.370 nan 0.000 0.503 158 G N 0.356 109.150 108.800 -0.010 0.000 3.042 158 G HA2 0.619 4.573 3.960 -0.010 0.000 0.278 158 G HA3 0.619 4.573 3.960 -0.010 0.000 0.278 158 G C -2.826 172.093 174.900 0.032 0.000 1.371 158 G CA -1.436 43.665 45.100 0.001 0.000 1.009 158 G HN -0.062 nan 8.290 nan 0.000 0.523 159 P HA 0.358 nan 4.420 nan 0.000 0.276 159 P C -2.752 174.572 177.300 0.039 0.000 1.261 159 P CA -1.377 61.743 63.100 0.033 0.000 0.800 159 P CB 0.371 32.086 31.700 0.024 0.000 1.066 160 P HA 0.103 nan 4.420 nan 0.000 0.265 160 P C -0.509 176.807 177.300 0.026 0.000 1.187 160 P CA 0.757 63.879 63.100 0.036 0.000 0.766 160 P CB 0.022 31.743 31.700 0.035 0.000 0.820 161 T N 1.471 116.037 114.554 0.020 0.000 2.881 161 T HA 0.415 4.758 4.350 -0.010 0.000 0.290 161 T C -0.132 174.570 174.700 0.004 0.000 1.000 161 T CA -0.671 61.437 62.100 0.012 0.000 0.978 161 T CB 1.099 69.974 68.868 0.013 0.000 0.997 161 T HN 0.280 nan 8.240 nan 0.000 0.443 162 V N 1.261 121.177 119.914 0.003 0.000 2.732 162 V HA 0.693 4.807 4.120 -0.010 0.000 0.297 162 V C 0.619 176.707 176.094 -0.010 0.000 1.060 162 V CA -0.649 61.650 62.300 -0.001 0.000 1.038 162 V CB 1.424 33.249 31.823 0.004 0.000 1.003 162 V HN 0.857 nan 8.190 nan 0.000 0.481 163 S N 3.039 118.731 115.700 -0.013 0.000 2.545 163 S HA 0.461 4.925 4.470 -0.010 0.000 0.275 163 S C 1.431 176.021 174.600 -0.016 0.000 1.299 163 S CA 0.104 58.292 58.200 -0.020 0.000 1.048 163 S CB 0.908 64.095 63.200 -0.021 0.000 0.938 163 S HN 1.422 nan 8.310 nan 0.000 0.496 164 G N 3.313 112.100 108.800 -0.022 0.000 2.448 164 G HA2 0.121 4.075 3.960 -0.010 0.000 0.219 164 G HA3 0.121 4.075 3.960 -0.010 0.000 0.219 164 G C 0.623 175.515 174.900 -0.015 0.000 1.127 164 G CA 0.551 45.638 45.100 -0.020 0.000 0.766 164 G HN 1.085 nan 8.290 nan 0.000 0.552 165 A N 0.206 123.018 122.820 -0.014 0.000 2.445 165 A HA 0.598 4.912 4.320 -0.010 0.000 0.242 165 A C 1.017 178.607 177.584 0.010 0.000 1.075 165 A CA 0.369 52.404 52.037 -0.003 0.000 0.777 165 A CB 0.426 19.421 19.000 -0.008 0.000 1.013 165 A HN 0.989 nan 8.150 nan 0.000 0.493 166 A N 2.764 125.602 122.820 0.030 0.000 3.048 166 A HA 0.350 4.664 4.320 -0.010 0.000 0.264 166 A C 1.102 178.707 177.584 0.035 0.000 1.796 166 A CA -0.272 51.790 52.037 0.042 0.000 1.445 166 A CB -0.888 18.160 19.000 0.080 0.000 1.074 166 A HN 0.917 nan 8.150 nan 0.000 0.621 167 L N 0.423 121.656 121.223 0.016 0.000 2.127 167 L HA -0.183 4.151 4.340 -0.010 0.000 0.211 167 L C 2.530 179.393 176.870 -0.012 0.000 1.089 167 L CA 1.597 56.440 54.840 0.004 0.000 0.757 167 L CB -0.151 41.903 42.059 -0.009 0.000 0.899 167 L HN 0.685 nan 8.230 nan 0.000 0.434 168 G N -1.008 107.784 108.800 -0.015 0.000 2.518 168 G HA2 -0.180 3.773 3.960 -0.010 0.000 0.213 168 G HA3 -0.180 3.773 3.960 -0.010 0.000 0.213 168 G C 0.972 175.860 174.900 -0.020 0.000 1.226 168 G CA 0.594 45.672 45.100 -0.036 0.000 0.822 168 G HN 0.233 nan 8.290 nan 0.000 0.546 169 D N 0.388 120.794 120.400 0.011 0.000 2.113 169 D HA 0.030 4.664 4.640 -0.010 0.000 0.206 169 D C 2.930 179.256 176.300 0.043 0.000 0.979 169 D CA 1.187 55.197 54.000 0.016 0.000 0.862 169 D CB -0.557 40.256 40.800 0.022 0.000 1.013 169 D HN 0.165 nan 8.370 nan 0.000 0.455 170 S N 0.472 116.225 115.700 0.088 0.000 2.382 170 S HA -0.183 4.281 4.470 -0.010 0.000 0.228 170 S C 1.692 176.361 174.600 0.115 0.000 1.027 170 S CA 1.169 59.452 58.200 0.138 0.000 0.991 170 S CB -0.377 62.943 63.200 0.200 0.000 0.823 170 S HN 0.232 nan 8.310 nan 0.000 0.469 171 N N 1.486 120.246 118.700 0.101 0.000 2.104 171 N HA -0.092 4.642 4.740 -0.010 0.000 0.190 171 N C 1.634 177.262 175.510 0.196 0.000 1.024 171 N CA 1.951 55.088 53.050 0.145 0.000 0.853 171 N CB -0.437 38.109 38.487 0.099 0.000 1.008 171 N HN 0.205 nan 8.380 nan 0.000 0.424 172 S N -1.008 114.735 115.700 0.072 0.000 2.368 172 S HA -0.010 4.454 4.470 -0.010 0.000 0.225 172 S C 1.926 176.575 174.600 0.081 0.000 1.030 172 S CA 1.102 59.320 58.200 0.030 0.000 0.999 172 S CB -0.917 62.257 63.200 -0.044 0.000 0.844 172 S HN 0.643 nan 8.310 nan 0.000 0.459 173 G N 1.745 110.587 108.800 0.072 0.000 2.418 173 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.217 173 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.217 173 G C 1.343 176.297 174.900 0.089 0.000 1.158 173 G CA 0.818 45.958 45.100 0.066 0.000 0.771 173 G HN 0.308 nan 8.290 nan 0.000 0.545 174 M N 0.120 119.791 119.600 0.118 0.000 2.175 174 M HA 0.026 4.500 4.480 -0.010 0.000 0.264 174 M C 2.180 178.514 176.300 0.056 0.000 1.063 174 M CA 1.105 56.466 55.300 0.101 0.000 1.119 174 M CB -1.298 31.363 32.600 0.101 0.000 1.377 174 M HN 0.298 nan 8.290 nan 0.000 0.415 175 H N -0.093 118.995 119.070 0.031 0.000 2.353 175 H HA -0.114 4.435 4.556 -0.011 0.000 0.300 175 H C 1.880 177.211 175.328 0.005 0.000 1.090 175 H CA 1.515 57.572 56.048 0.015 0.000 1.327 175 H CB -0.282 29.481 29.762 0.001 0.000 1.383 175 H HN 0.139 nan 8.280 nan 0.000 0.508 176 L N 0.071 121.364 121.223 0.116 0.000 2.083 176 L HA -0.160 4.174 4.340 -0.010 0.000 0.209 176 L C 2.335 179.223 176.870 0.029 0.000 1.083 176 L CA 1.509 56.380 54.840 0.051 0.000 0.752 176 L CB -0.512 41.563 42.059 0.026 0.000 0.899 176 L HN 0.343 nan 8.230 nan 0.000 0.433 177 M N -1.323 118.296 119.600 0.032 0.000 2.117 177 M HA -0.230 4.244 4.480 -0.010 0.000 0.262 177 M C 2.170 178.469 176.300 -0.002 0.000 1.065 177 M CA 1.841 57.151 55.300 0.018 0.000 1.114 177 M CB -0.149 32.474 32.600 0.038 0.000 1.361 177 M HN 0.288 nan 8.290 nan 0.000 0.408 178 I N -0.073 120.491 120.570 -0.010 0.000 2.163 178 I HA -0.253 3.911 4.170 -0.010 0.000 0.243 178 I C 2.516 178.628 176.117 -0.008 0.000 1.085 178 I CA 1.571 62.856 61.300 -0.025 0.000 1.347 178 I CB -1.188 36.782 38.000 -0.049 0.000 1.044 178 I HN 0.484 nan 8.210 nan 0.000 0.408 179 G N 1.010 109.813 108.800 0.005 0.000 2.440 179 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.218 179 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.218 179 G C 1.696 176.591 174.900 -0.008 0.000 1.154 179 G CA 0.674 45.775 45.100 0.001 0.000 0.767 179 G HN 0.325 nan 8.290 nan 0.000 0.552 180 I N 0.247 120.812 120.570 -0.007 0.000 2.202 180 I HA -0.105 4.059 4.170 -0.010 0.000 0.242 180 I C 2.700 178.813 176.117 -0.007 0.000 1.091 180 I CA 0.667 61.961 61.300 -0.009 0.000 1.368 180 I CB -0.194 37.801 38.000 -0.007 0.000 1.058 180 I HN 0.118 nan 8.210 nan 0.000 0.410 181 L N 0.444 121.662 121.223 -0.008 0.000 2.083 181 L HA -0.193 4.140 4.340 -0.010 0.000 0.209 181 L C 2.820 179.695 176.870 0.008 0.000 1.083 181 L CA 1.235 56.072 54.840 -0.004 0.000 0.752 181 L CB -0.712 41.336 42.059 -0.018 0.000 0.899 181 L HN 0.245 nan 8.230 nan 0.000 0.433 182 A N 0.045 122.867 122.820 0.004 0.000 1.933 182 A HA -0.149 4.165 4.320 -0.010 0.000 0.218 182 A C 2.536 180.129 177.584 0.015 0.000 1.175 182 A CA 1.645 53.688 52.037 0.011 0.000 0.628 182 A CB -0.623 18.380 19.000 0.005 0.000 0.814 182 A HN 0.395 nan 8.150 nan 0.000 0.444 183 A N -0.291 122.532 122.820 0.005 0.000 1.933 183 A HA -0.011 4.303 4.320 -0.010 0.000 0.218 183 A C 2.154 179.740 177.584 0.002 0.000 1.175 183 A CA 1.395 53.434 52.037 0.004 0.000 0.628 183 A CB -0.550 18.446 19.000 -0.007 0.000 0.814 183 A HN 0.471 nan 8.150 nan 0.000 0.444 184 L N -0.791 120.432 121.223 -0.001 0.000 2.046 184 L HA -0.180 4.154 4.340 -0.010 0.000 0.208 184 L C 2.743 179.636 176.870 0.038 0.000 1.077 184 L CA 1.307 56.135 54.840 -0.020 0.000 0.747 184 L CB -0.521 41.537 42.059 -0.002 0.000 0.896 184 L HN 0.335 nan 8.230 nan 0.000 0.432 185 E N 0.246 120.509 120.200 0.105 0.000 2.038 185 E HA -0.264 4.080 4.350 -0.010 0.000 0.195 185 E C 2.198 178.878 176.600 0.134 0.000 1.000 185 E CA 1.484 57.983 56.400 0.165 0.000 0.803 185 E CB -0.266 29.484 29.700 0.083 0.000 0.750 185 E HN 0.475 nan 8.360 nan 0.000 0.448 186 I N 0.539 121.150 120.570 0.069 0.000 2.394 186 I HA -0.236 3.928 4.170 -0.010 0.000 0.251 186 I C 2.642 178.785 176.117 0.043 0.000 1.136 186 I CA 0.732 62.064 61.300 0.054 0.000 1.425 186 I CB 0.004 38.026 38.000 0.037 0.000 1.079 186 I HN 0.006 nan 8.210 nan 0.000 0.425 187 R N -0.213 120.289 120.500 0.003 0.000 2.120 187 R HA -0.209 4.125 4.340 -0.010 0.000 0.234 187 R C 2.256 178.517 176.300 -0.065 0.000 1.123 187 R CA 1.252 57.324 56.100 -0.046 0.000 0.975 187 R CB -0.279 29.959 30.300 -0.102 0.000 0.866 187 R HN 0.481 nan 8.270 nan 0.000 0.446 188 H N 0.707 119.784 119.070 0.010 0.000 2.422 188 H HA -0.125 4.425 4.556 -0.010 0.000 0.298 188 H C 1.703 177.036 175.328 0.007 0.000 1.098 188 H CA 1.938 57.990 56.048 0.006 0.000 1.315 188 H CB 0.247 30.010 29.762 0.002 0.000 1.382 188 H HN 0.415 nan 8.280 nan 0.000 0.523 189 K N -0.033 120.439 120.400 0.121 0.000 2.128 189 K HA -0.004 4.309 4.320 -0.010 0.000 0.202 189 K C 2.158 178.786 176.600 0.047 0.000 1.050 189 K CA 1.434 57.764 56.287 0.072 0.000 0.966 189 K CB -0.157 32.377 32.500 0.057 0.000 0.759 189 K HN 0.149 nan 8.250 nan 0.000 0.454 190 T N -2.536 112.041 114.554 0.039 0.000 3.051 190 T HA 0.198 4.542 4.350 -0.010 0.000 0.255 190 T C 1.666 176.378 174.700 0.020 0.000 1.085 190 T CA 0.483 62.600 62.100 0.029 0.000 1.109 190 T CB 0.026 68.915 68.868 0.033 0.000 0.921 190 T HN 0.446 nan 8.240 nan 0.000 0.488 191 G N 1.753 110.560 108.800 0.010 0.000 2.168 191 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.263 191 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.263 191 G C 0.090 174.990 174.900 -0.000 0.000 0.977 191 G CA 0.097 45.195 45.100 -0.003 0.000 0.659 191 G HN 0.666 nan 8.290 nan 0.000 0.533 192 R N 0.004 120.513 120.500 0.016 0.000 2.740 192 R HA 0.647 4.981 4.340 -0.010 0.000 0.282 192 R C 0.625 176.966 176.300 0.068 0.000 0.969 192 R CA -0.089 56.033 56.100 0.038 0.000 0.918 192 R CB 1.360 31.689 30.300 0.049 0.000 1.175 192 R HN 0.364 nan 8.270 nan 0.000 0.464 193 G N 0.749 109.617 108.800 0.113 0.000 2.537 193 G HA2 0.386 4.340 3.960 -0.010 0.000 0.273 193 G HA3 0.386 4.340 3.960 -0.010 0.000 0.273 193 G C -0.575 174.507 174.900 0.303 0.000 1.189 193 G CA -0.207 45.002 45.100 0.182 0.000 0.881 193 G HN 0.373 nan 8.290 nan 0.000 0.535 194 Q N -0.852 119.072 119.800 0.207 0.000 2.496 194 Q HA 0.351 4.685 4.340 -0.010 0.000 0.286 194 Q C -0.725 175.089 176.000 -0.310 0.000 1.103 194 Q CA -0.906 54.952 55.803 0.091 0.000 0.813 194 Q CB 2.707 31.457 28.738 0.021 0.000 1.444 194 Q HN 0.485 nan 8.270 nan 0.000 0.443 195 K N 1.377 121.366 120.400 -0.686 0.000 2.227 195 K HA 0.440 4.754 4.320 -0.010 0.000 0.280 195 K C -1.445 174.934 176.600 -0.369 0.000 1.041 195 K CA -0.219 55.572 56.287 -0.828 0.000 0.905 195 K CB 1.189 32.953 32.500 -1.226 0.000 1.068 195 K HN 0.373 nan 8.250 nan 0.000 0.470 196 V N 2.951 122.715 119.914 -0.251 0.000 2.735 196 V HA 0.833 4.947 4.120 -0.010 0.000 0.310 196 V C -1.511 174.518 176.094 -0.110 0.000 1.061 196 V CA -0.397 61.820 62.300 -0.138 0.000 0.913 196 V CB 1.741 33.515 31.823 -0.082 0.000 1.005 196 V HN 0.941 nan 8.190 nan 0.000 0.428 197 A N 5.121 127.894 122.820 -0.077 0.000 2.486 197 A HA 0.857 5.171 4.320 -0.010 0.000 0.300 197 A C -1.643 175.919 177.584 -0.035 0.000 1.048 197 A CA -0.503 51.499 52.037 -0.057 0.000 0.696 197 A CB 2.186 21.150 19.000 -0.061 0.000 1.278 197 A HN 1.029 nan 8.150 nan 0.000 0.405 198 V N 1.600 121.494 119.914 -0.033 0.000 2.483 198 V HA 0.677 4.791 4.120 -0.010 0.000 0.297 198 V C 0.464 176.519 176.094 -0.066 0.000 1.027 198 V CA -0.287 61.992 62.300 -0.035 0.000 0.855 198 V CB 1.506 33.325 31.823 -0.006 0.000 0.995 198 V HN 1.359 nan 8.190 nan 0.000 0.424 199 A N 4.986 127.757 122.820 -0.081 0.000 2.309 199 A HA 0.609 4.923 4.320 -0.010 0.000 0.298 199 A C 1.033 178.512 177.584 -0.175 0.000 1.165 199 A CA -0.440 51.524 52.037 -0.121 0.000 0.821 199 A CB 0.641 19.582 19.000 -0.099 0.000 1.102 199 A HN 0.908 nan 8.150 nan 0.000 0.500 200 M N 0.824 120.296 119.600 -0.214 0.000 2.149 200 M HA -0.234 4.240 4.480 -0.010 0.000 0.261 200 M C 2.262 178.407 176.300 -0.257 0.000 1.064 200 M CA 2.078 57.242 55.300 -0.226 0.000 1.102 200 M CB -0.269 32.191 32.600 -0.234 0.000 1.369 200 M HN 0.986 nan 8.290 nan 0.000 0.408 201 Q N 0.638 120.233 119.800 -0.343 0.000 2.096 201 Q HA -0.238 4.096 4.340 -0.010 0.000 0.204 201 Q C 1.111 177.001 176.000 -0.183 0.000 0.982 201 Q CA 1.938 57.556 55.803 -0.308 0.000 0.850 201 Q CB 0.038 28.521 28.738 -0.425 0.000 0.901 201 Q HN 0.477 nan 8.270 nan 0.000 0.422 202 D N -0.220 120.081 120.400 -0.165 0.000 2.194 202 D HA -0.041 4.593 4.640 -0.010 0.000 0.204 202 D C 1.638 177.814 176.300 -0.206 0.000 0.964 202 D CA 1.131 55.056 54.000 -0.125 0.000 0.846 202 D CB -0.226 40.525 40.800 -0.082 0.000 0.962 202 D HN 0.379 nan 8.370 nan 0.000 0.490 203 A N 0.591 123.223 122.820 -0.314 0.000 1.902 203 A HA -0.124 4.190 4.320 -0.010 0.000 0.217 203 A C 2.443 179.815 177.584 -0.354 0.000 1.181 203 A CA 1.141 52.822 52.037 -0.593 0.000 0.623 203 A CB -0.751 17.924 19.000 -0.542 0.000 0.818 203 A HN 0.130 nan 8.150 nan 0.000 0.443 204 V N -0.319 119.471 119.914 -0.207 0.000 2.261 204 V HA -0.228 3.886 4.120 -0.010 0.000 0.246 204 V C 2.481 178.526 176.094 -0.081 0.000 1.047 204 V CA 1.962 64.192 62.300 -0.117 0.000 1.015 204 V CB -0.796 30.963 31.823 -0.105 0.000 0.642 204 V HN 0.562 nan 8.190 nan 0.000 0.446 205 L N 0.971 122.145 121.223 -0.082 0.000 2.131 205 L HA -0.164 4.169 4.340 -0.010 0.000 0.210 205 L C 2.154 179.010 176.870 -0.023 0.000 1.092 205 L CA 2.106 56.923 54.840 -0.039 0.000 0.759 205 L CB -1.128 40.916 42.059 -0.026 0.000 0.903 205 L HN 0.423 nan 8.230 nan 0.000 0.435 206 N N -0.447 118.227 118.700 -0.042 0.000 2.104 206 N HA -0.200 4.533 4.740 -0.010 0.000 0.190 206 N C 1.725 177.260 175.510 0.042 0.000 1.024 206 N CA 1.757 54.816 53.050 0.014 0.000 0.853 206 N CB -0.263 38.257 38.487 0.055 0.000 1.008 206 N HN 0.460 nan 8.380 nan 0.000 0.424 207 L N -0.543 120.698 121.223 0.030 0.000 2.291 207 L HA 0.024 4.358 4.340 -0.010 0.000 0.214 207 L C 1.252 178.135 176.870 0.020 0.000 1.120 207 L CA 0.397 55.261 54.840 0.039 0.000 0.799 207 L CB -0.021 42.062 42.059 0.041 0.000 0.925 207 L HN 0.038 nan 8.230 nan 0.000 0.446 208 V N -0.409 119.512 119.914 0.011 0.000 3.577 208 V HA -0.010 4.104 4.120 -0.010 0.000 0.294 208 V C 2.272 178.380 176.094 0.023 0.000 1.317 208 V CA 0.293 62.602 62.300 0.016 0.000 1.169 208 V CB -0.365 31.464 31.823 0.010 0.000 1.011 208 V HN 0.388 nan 8.190 nan 0.000 0.426 209 R N 0.760 121.274 120.500 0.023 0.000 2.119 209 R HA -0.239 4.094 4.340 -0.010 0.000 0.246 209 R C 2.154 178.470 176.300 0.027 0.000 1.146 209 R CA 2.101 58.215 56.100 0.024 0.000 0.962 209 R CB -0.277 30.038 30.300 0.025 0.000 0.863 209 R HN 0.470 nan 8.270 nan 0.000 0.442 210 I N 1.319 121.907 120.570 0.030 0.000 2.454 210 I HA -0.246 3.917 4.170 -0.010 0.000 0.254 210 I C 1.450 177.601 176.117 0.058 0.000 1.156 210 I CA 1.616 62.939 61.300 0.038 0.000 1.433 210 I CB 0.005 38.026 38.000 0.034 0.000 1.082 210 I HN 0.064 nan 8.210 nan 0.000 0.432 211 K N -0.405 120.032 120.400 0.061 0.000 2.296 211 K HA 0.026 4.340 4.320 -0.010 0.000 0.200 211 K C 1.929 178.561 176.600 0.053 0.000 1.048 211 K CA 0.689 57.023 56.287 0.079 0.000 0.966 211 K CB -0.538 32.012 32.500 0.083 0.000 0.754 211 K HN 0.285 nan 8.250 nan 0.000 0.466 212 L N 1.663 122.908 121.223 0.037 0.000 2.179 212 L HA 0.012 4.346 4.340 -0.010 0.000 0.208 212 L C 2.475 179.355 176.870 0.018 0.000 1.096 212 L CA 1.328 56.183 54.840 0.025 0.000 0.779 212 L CB -0.354 41.718 42.059 0.021 0.000 0.922 212 L HN 0.044 nan 8.230 nan 0.000 0.443 213 R N -0.304 120.208 120.500 0.020 0.000 2.094 213 R HA -0.208 4.126 4.340 -0.010 0.000 0.239 213 R C 1.760 178.064 176.300 0.006 0.000 1.137 213 R CA 2.219 58.326 56.100 0.012 0.000 0.943 213 R CB -0.447 29.863 30.300 0.016 0.000 0.850 213 R HN 0.370 nan 8.270 nan 0.000 0.433 214 D N 0.063 120.477 120.400 0.023 0.000 2.144 214 D HA -0.180 4.454 4.640 -0.010 0.000 0.199 214 D C 1.915 178.194 176.300 -0.034 0.000 0.984 214 D CA 1.133 55.133 54.000 -0.000 0.000 0.834 214 D CB -0.267 40.565 40.800 0.054 0.000 0.955 214 D HN 0.272 nan 8.370 nan 0.000 0.465 215 Q N 0.795 120.591 119.800 -0.007 0.000 2.079 215 Q HA -0.128 4.206 4.340 -0.010 0.000 0.200 215 Q C 1.941 177.929 176.000 -0.019 0.000 0.974 215 Q CA 1.497 57.295 55.803 -0.008 0.000 0.840 215 Q CB -0.128 28.616 28.738 0.010 0.000 0.898 215 Q HN 0.343 nan 8.270 nan 0.000 0.430 216 Q N -0.593 119.197 119.800 -0.017 0.000 2.083 216 Q HA -0.079 4.254 4.340 -0.010 0.000 0.198 216 Q C 2.207 178.185 176.000 -0.036 0.000 0.969 216 Q CA 1.194 56.984 55.803 -0.021 0.000 0.838 216 Q CB -0.083 28.647 28.738 -0.014 0.000 0.900 216 Q HN 0.316 nan 8.270 nan 0.000 0.436 217 R N 0.304 120.775 120.500 -0.048 0.000 2.103 217 R HA -0.185 4.149 4.340 -0.010 0.000 0.242 217 R C 2.273 178.513 176.300 -0.099 0.000 1.142 217 R CA 1.274 57.330 56.100 -0.073 0.000 0.960 217 R CB -0.416 29.833 30.300 -0.085 0.000 0.858 217 R HN 0.169 nan 8.270 nan 0.000 0.439 218 L N 1.389 122.547 121.223 -0.107 0.000 2.056 218 L HA -0.117 4.217 4.340 -0.010 0.000 0.207 218 L C 1.765 178.599 176.870 -0.059 0.000 1.078 218 L CA 1.796 56.568 54.840 -0.112 0.000 0.749 218 L CB -0.311 41.696 42.059 -0.087 0.000 0.901 218 L HN 0.111 nan 8.230 nan 0.000 0.433 219 E N -0.670 119.507 120.200 -0.038 0.000 2.077 219 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 219 E C 2.253 178.836 176.600 -0.028 0.000 0.989 219 E CA 1.327 57.713 56.400 -0.023 0.000 0.800 219 E CB -0.089 29.602 29.700 -0.015 0.000 0.746 219 E HN 0.485 nan 8.360 nan 0.000 0.452 220 R N -0.331 120.147 120.500 -0.036 0.000 2.153 220 R HA -0.031 4.303 4.340 -0.010 0.000 0.218 220 R C 2.217 178.491 176.300 -0.042 0.000 1.072 220 R CA 1.656 57.735 56.100 -0.035 0.000 0.990 220 R CB 0.142 30.421 30.300 -0.035 0.000 0.889 220 R HN 0.238 nan 8.270 nan 0.000 0.452 221 T N -5.584 108.935 114.554 -0.058 0.000 2.966 221 T HA 0.219 4.563 4.350 -0.010 0.000 0.254 221 T C 1.327 175.983 174.700 -0.074 0.000 0.961 221 T CA 0.458 62.518 62.100 -0.068 0.000 0.915 221 T CB 1.159 69.975 68.868 -0.087 0.000 1.186 221 T HN 0.264 nan 8.240 nan 0.000 0.505 222 G N 1.471 110.224 108.800 -0.078 0.000 2.148 222 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.254 222 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.254 222 G C -0.117 174.721 174.900 -0.105 0.000 0.981 222 G CA 0.419 45.486 45.100 -0.054 0.000 0.670 222 G HN 0.905 nan 8.290 nan 0.000 0.528 223 I N -0.658 119.749 120.570 -0.271 0.000 2.842 223 I HA 0.596 4.760 4.170 -0.010 0.000 0.297 223 I C -1.183 174.484 176.117 -0.749 0.000 1.380 223 I CA -1.319 59.634 61.300 -0.579 0.000 1.018 223 I CB 1.682 39.502 38.000 -0.301 0.000 1.311 223 I HN -0.032 nan 8.210 nan 0.000 0.439 224 L N 7.122 127.565 121.223 -1.301 0.000 2.366 224 L HA 0.501 4.835 4.340 -0.010 0.000 0.266 224 L C 0.931 177.604 176.870 -0.328 0.000 1.010 224 L CA -0.367 54.049 54.840 -0.705 0.000 0.879 224 L CB 1.608 43.168 42.059 -0.831 0.000 1.228 224 L HN 0.789 nan 8.230 nan 0.000 0.439 225 A N 2.087 124.856 122.820 -0.084 0.000 2.070 225 A HA -0.130 4.183 4.320 -0.010 0.000 0.220 225 A C 1.967 179.683 177.584 0.220 0.000 1.159 225 A CA 1.419 53.496 52.037 0.067 0.000 0.656 225 A CB -0.145 18.959 19.000 0.174 0.000 0.800 225 A HN 0.804 nan 8.150 nan 0.000 0.453 226 E N -1.168 119.251 120.200 0.364 0.000 2.489 226 E HA -0.040 4.304 4.350 -0.010 0.000 0.193 226 E C -0.599 176.182 176.600 0.302 0.000 1.057 226 E CA -0.153 56.485 56.400 0.397 0.000 0.866 226 E CB -0.346 29.574 29.700 0.366 0.000 0.916 226 E HN 0.533 nan 8.360 nan 0.000 0.500 227 Y N 1.260 121.652 120.300 0.152 0.000 2.301 227 Y HA 0.219 4.763 4.550 -0.010 0.000 0.325 227 Y C -1.303 174.654 175.900 0.095 0.000 1.203 227 Y CA -2.330 55.891 58.100 0.202 0.000 1.255 227 Y CB 0.917 39.610 38.460 0.387 0.000 1.232 227 Y HN -0.132 nan 8.280 nan 0.000 0.501 228 P HA -0.186 nan 4.420 nan 0.000 0.218 228 P C 0.788 177.982 177.300 -0.177 0.000 1.148 228 P CA 1.577 64.565 63.100 -0.187 0.000 0.822 228 P CB 0.313 31.860 31.700 -0.255 0.000 0.784 229 Q N -0.717 119.003 119.800 -0.135 0.000 2.364 229 Q HA -0.012 4.322 4.340 -0.010 0.000 0.207 229 Q C 2.105 178.071 176.000 -0.057 0.000 0.970 229 Q CA 1.435 57.070 55.803 -0.280 0.000 0.888 229 Q CB -0.997 27.355 28.738 -0.645 0.000 0.951 229 Q HN 0.209 nan 8.270 nan 0.000 0.469 230 A N 0.296 123.250 122.820 0.224 0.000 2.119 230 A HA -0.113 4.201 4.320 -0.010 0.000 0.217 230 A C 1.042 178.618 177.584 -0.014 0.000 1.153 230 A CA 0.148 52.304 52.037 0.198 0.000 0.692 230 A CB -0.196 18.907 19.000 0.172 0.000 0.799 230 A HN 0.343 nan 8.150 nan 0.000 0.458 231 Q N 1.120 120.863 119.800 -0.096 0.000 2.296 231 Q HA 0.240 4.573 4.340 -0.010 0.000 0.263 231 Q C -2.586 173.352 176.000 -0.104 0.000 1.026 231 Q CA -2.255 53.460 55.803 -0.147 0.000 0.912 231 Q CB 0.555 29.148 28.738 -0.241 0.000 1.198 231 Q HN 0.142 nan 8.270 nan 0.000 0.407 232 P HA -0.058 nan 4.420 nan 0.000 0.264 232 P C -0.999 176.252 177.300 -0.083 0.000 1.193 232 P CA 0.369 63.415 63.100 -0.089 0.000 0.763 232 P CB 0.444 32.102 31.700 -0.071 0.000 0.810 233 N N 0.332 118.944 118.700 -0.146 0.000 2.776 233 N HA -0.247 4.487 4.740 -0.010 0.000 0.250 233 N C 0.138 175.525 175.510 -0.205 0.000 1.112 233 N CA 0.749 53.701 53.050 -0.163 0.000 0.733 233 N CB -1.881 36.630 38.487 0.040 0.000 1.097 233 N HN 0.456 nan 8.380 nan 0.000 0.558 234 F N 0.401 120.087 119.950 -0.440 0.000 2.399 234 F HA 0.417 4.937 4.527 -0.011 0.000 0.282 234 F C 1.122 176.621 175.800 -0.501 0.000 1.027 234 F CA 0.941 58.750 58.000 -0.319 0.000 1.333 234 F CB -0.046 38.802 39.000 -0.253 0.000 1.132 234 F HN 0.093 nan 8.300 nan 0.000 0.590 235 A N 0.806 123.167 122.820 -0.765 0.000 2.301 235 A HA 0.539 4.852 4.320 -0.010 0.000 0.298 235 A C -1.462 175.613 177.584 -0.849 0.000 1.185 235 A CA -0.157 51.369 52.037 -0.852 0.000 0.830 235 A CB -0.413 17.945 19.000 -1.069 0.000 1.112 235 A HN 0.314 nan 8.150 nan 0.000 0.508 236 F N 0.814 120.741 119.950 -0.038 0.000 2.577 236 F HA 0.429 4.950 4.527 -0.011 0.000 0.318 236 F C 0.405 176.298 175.800 0.155 0.000 1.065 236 F CA -0.699 57.320 58.000 0.031 0.000 0.929 236 F CB 1.928 40.933 39.000 0.008 0.000 1.237 236 F HN 0.750 nan 8.300 nan 0.000 0.468 237 D N 0.231 120.804 120.400 0.288 0.000 2.478 237 D HA 0.228 4.862 4.640 -0.010 0.000 0.274 237 D C 1.273 177.678 176.300 0.174 0.000 1.234 237 D CA -0.466 53.665 54.000 0.219 0.000 1.069 237 D CB 0.411 41.295 40.800 0.142 0.000 1.113 237 D HN 0.505 nan 8.370 nan 0.000 0.571 238 R N -0.926 119.646 120.500 0.119 0.000 2.119 238 R HA -0.155 4.179 4.340 -0.010 0.000 0.246 238 R C 0.768 177.103 176.300 0.058 0.000 1.146 238 R CA 1.995 58.141 56.100 0.076 0.000 0.962 238 R CB -0.170 30.165 30.300 0.058 0.000 0.863 238 R HN 0.478 nan 8.270 nan 0.000 0.442 239 D N -2.024 118.413 120.400 0.061 0.000 2.340 239 D HA 0.105 4.739 4.640 -0.010 0.000 0.220 239 D C 0.883 177.202 176.300 0.032 0.000 1.039 239 D CA 1.046 55.070 54.000 0.040 0.000 0.866 239 D CB 0.941 41.764 40.800 0.038 0.000 0.913 239 D HN 0.541 nan 8.370 nan 0.000 0.523 240 G N 0.972 109.806 108.800 0.057 0.000 2.159 240 G HA2 -0.240 3.713 3.960 -0.010 0.000 0.227 240 G HA3 -0.240 3.713 3.960 -0.010 0.000 0.227 240 G C 0.087 175.058 174.900 0.118 0.000 0.986 240 G CA -0.530 44.577 45.100 0.012 0.000 0.651 240 G HN 0.161 nan 8.290 nan 0.000 0.523 241 N N 2.132 120.937 118.700 0.175 0.000 2.514 241 N HA 0.480 5.214 4.740 -0.010 0.000 0.277 241 N C -2.244 173.443 175.510 0.294 0.000 1.126 241 N CA -1.439 51.731 53.050 0.201 0.000 0.978 241 N CB 1.403 39.952 38.487 0.104 0.000 1.106 241 N HN 0.187 nan 8.380 nan 0.000 0.461 242 P HA 0.134 nan 4.420 nan 0.000 0.276 242 P C -0.487 176.711 177.300 -0.171 0.000 1.235 242 P CA -0.068 62.962 63.100 -0.116 0.000 0.772 242 P CB 0.761 32.403 31.700 -0.096 0.000 0.871 243 L N 2.675 123.718 121.223 -0.301 0.000 2.334 243 L HA 0.547 4.881 4.340 -0.010 0.000 0.277 243 L C 1.056 177.749 176.870 -0.295 0.000 1.075 243 L CA -0.081 54.606 54.840 -0.254 0.000 0.804 243 L CB 1.200 43.094 42.059 -0.274 0.000 1.174 243 L HN 0.549 nan 8.230 nan 0.000 0.438 244 S N 0.577 116.124 115.700 -0.254 0.000 2.625 244 S HA 0.445 4.909 4.470 -0.010 0.000 0.271 244 S C -0.000 174.456 174.600 -0.239 0.000 1.161 244 S CA -0.729 57.336 58.200 -0.225 0.000 0.820 244 S CB 0.769 63.908 63.200 -0.102 0.000 1.137 244 S HN 0.402 nan 8.310 nan 0.000 0.470 245 F N 1.306 121.209 119.950 -0.078 0.000 2.802 245 F HA 0.095 4.616 4.527 -0.010 0.000 0.300 245 F C 1.580 177.347 175.800 -0.055 0.000 1.168 245 F CA 0.326 58.283 58.000 -0.071 0.000 1.433 245 F CB -0.206 38.745 39.000 -0.082 0.000 1.115 245 F HN 0.568 nan 8.300 nan 0.000 0.582 246 D N 0.237 120.682 120.400 0.075 0.000 2.149 246 D HA -0.197 4.437 4.640 -0.010 0.000 0.194 246 D C 1.259 177.574 176.300 0.025 0.000 1.001 246 D CA 1.381 55.403 54.000 0.037 0.000 0.849 246 D CB -0.233 40.571 40.800 0.006 0.000 0.939 246 D HN 0.264 nan 8.370 nan 0.000 0.449 247 N N -0.292 118.408 118.700 -0.000 0.000 2.235 247 N HA 0.167 4.901 4.740 -0.010 0.000 0.231 247 N C -0.275 175.228 175.510 -0.011 0.000 1.177 247 N CA -0.064 52.982 53.050 -0.006 0.000 0.874 247 N CB 1.618 40.094 38.487 -0.018 0.000 1.097 247 N HN 0.201 nan 8.380 nan 0.000 0.518 248 I N 1.266 121.837 120.570 0.001 0.000 2.330 248 I HA 0.136 4.300 4.170 -0.010 0.000 0.289 248 I C 1.142 177.302 176.117 0.073 0.000 1.001 248 I CA -0.129 61.176 61.300 0.008 0.000 1.193 248 I CB 1.589 39.539 38.000 -0.083 0.000 1.345 248 I HN -0.022 nan 8.210 nan 0.000 0.461 249 T N -0.151 114.431 114.554 0.047 0.000 2.985 249 T HA 0.135 4.479 4.350 -0.010 0.000 0.254 249 T C 0.577 175.300 174.700 0.039 0.000 1.021 249 T CA -0.229 61.897 62.100 0.042 0.000 0.957 249 T CB 0.438 69.322 68.868 0.028 0.000 1.047 249 T HN 0.393 nan 8.240 nan 0.000 0.511 250 S N 0.871 116.597 115.700 0.044 0.000 2.526 250 S HA 0.587 5.051 4.470 -0.010 0.000 0.293 250 S C -0.333 174.300 174.600 0.056 0.000 1.092 250 S CA -0.612 57.614 58.200 0.044 0.000 0.980 250 S CB 1.572 64.797 63.200 0.042 0.000 1.048 250 S HN 0.250 nan 8.310 nan 0.000 0.483 251 V N 6.901 126.845 119.914 0.051 0.000 2.555 251 V HA 0.112 4.226 4.120 -0.010 0.000 0.299 251 V C -1.497 174.665 176.094 0.112 0.000 1.012 251 V CA -0.331 62.005 62.300 0.060 0.000 1.180 251 V CB -0.649 31.217 31.823 0.072 0.000 0.887 251 V HN 0.719 nan 8.190 nan 0.000 0.476 252 P HA 0.365 nan 4.420 nan 0.000 0.281 252 P C -0.553 176.930 177.300 0.305 0.000 1.281 252 P CA -0.960 62.253 63.100 0.188 0.000 0.811 252 P CB 0.991 32.769 31.700 0.129 0.000 1.154 253 R N -0.639 120.021 120.500 0.267 0.000 2.389 253 R HA 0.407 4.741 4.340 -0.010 0.000 0.295 253 R C 1.211 177.739 176.300 0.379 0.000 1.075 253 R CA 0.072 56.316 56.100 0.241 0.000 1.005 253 R CB 0.143 30.529 30.300 0.145 0.000 0.987 253 R HN 0.649 nan 8.270 nan 0.000 0.452 254 G N 1.519 110.468 108.800 0.248 0.000 3.690 254 G HA2 0.311 4.265 3.960 -0.010 0.000 0.283 254 G HA3 0.311 4.265 3.960 -0.010 0.000 0.283 254 G C 0.816 175.852 174.900 0.225 0.000 1.057 254 G CA 0.219 45.495 45.100 0.295 0.000 0.821 254 G HN 0.927 nan 8.290 nan 0.000 0.526 255 G N 1.529 110.133 108.800 -0.326 0.000 2.629 255 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.313 255 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.313 255 G C 0.664 175.077 174.900 -0.811 0.000 1.217 255 G CA 0.412 44.674 45.100 -1.397 0.000 0.994 255 G HN 0.383 nan 8.290 nan 0.000 0.549 256 N N 2.437 120.556 118.700 -0.968 0.000 2.376 256 N HA 0.522 5.256 4.740 -0.010 0.000 0.249 256 N C 0.848 176.233 175.510 -0.207 0.000 1.140 256 N CA 0.720 53.347 53.050 -0.705 0.000 0.870 256 N CB 0.328 38.248 38.487 -0.946 0.000 1.124 256 N HN 0.907 nan 8.380 nan 0.000 0.505 257 A N -0.435 122.440 122.820 0.093 0.000 2.409 257 A HA 0.433 4.747 4.320 -0.010 0.000 0.246 257 A C 1.600 179.263 177.584 0.132 0.000 1.099 257 A CA 0.331 52.508 52.037 0.233 0.000 0.789 257 A CB -0.040 19.003 19.000 0.072 0.000 1.053 257 A HN 0.286 nan 8.150 nan 0.000 0.503 258 G N -0.826 108.074 108.800 0.167 0.000 2.598 258 G HA2 0.389 4.343 3.960 -0.010 0.000 0.215 258 G HA3 0.389 4.343 3.960 -0.010 0.000 0.215 258 G C 1.269 176.183 174.900 0.023 0.000 1.131 258 G CA 1.023 46.217 45.100 0.157 0.000 0.785 258 G HN 2.181 nan 8.290 nan 0.000 0.539 259 G N -0.099 108.685 108.800 -0.027 0.000 2.591 259 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.298 259 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.298 259 G C 1.391 176.296 174.900 0.009 0.000 1.195 259 G CA 0.587 45.673 45.100 -0.025 0.000 0.989 259 G HN 1.165 nan 8.290 nan 0.000 0.551 260 G N 1.233 110.033 108.800 -0.000 0.000 2.744 260 G HA2 0.483 4.437 3.960 -0.010 0.000 0.211 260 G HA3 0.483 4.437 3.960 -0.010 0.000 0.211 260 G C 1.031 175.934 174.900 0.004 0.000 1.143 260 G CA 1.333 46.436 45.100 0.004 0.000 0.788 260 G HN 1.449 nan 8.290 nan 0.000 0.534 261 G N -0.923 107.883 108.800 0.010 0.000 2.525 261 G HA2 0.441 4.394 3.960 -0.010 0.000 0.287 261 G HA3 0.441 4.394 3.960 -0.010 0.000 0.287 261 G C 0.018 174.953 174.900 0.057 0.000 1.350 261 G CA -0.500 44.618 45.100 0.030 0.000 1.039 261 G HN 0.149 nan 8.290 nan 0.000 0.513 262 Q N -0.227 119.623 119.800 0.083 0.000 2.471 262 Q HA 0.200 4.534 4.340 -0.010 0.000 0.223 262 Q C -2.117 173.998 176.000 0.192 0.000 1.045 262 Q CA -1.271 54.596 55.803 0.107 0.000 0.956 262 Q CB 0.307 29.108 28.738 0.105 0.000 1.249 262 Q HN 0.174 nan 8.270 nan 0.000 0.549 263 P HA 0.059 nan 4.420 nan 0.000 0.264 263 P C -0.556 177.012 177.300 0.447 0.000 1.183 263 P CA 0.490 63.794 63.100 0.339 0.000 0.763 263 P CB 0.352 32.268 31.700 0.360 0.000 0.807 264 G N 1.433 110.508 108.800 0.459 0.000 2.649 264 G HA2 0.595 4.549 3.960 -0.010 0.000 0.290 264 G HA3 0.595 4.549 3.960 -0.010 0.000 0.290 264 G C -2.432 172.353 174.900 -0.191 0.000 1.426 264 G CA -0.473 44.776 45.100 0.249 0.000 0.794 264 G HN 0.506 nan 8.290 nan 0.000 0.483 265 W N 0.125 120.743 121.300 -1.137 0.000 3.146 265 W HA 0.529 5.183 4.660 -0.011 0.000 0.319 265 W C -1.582 174.490 176.519 -0.745 0.000 1.258 265 W CA -0.925 55.837 57.345 -0.971 0.000 1.189 265 W CB 2.310 30.888 29.460 -1.470 0.000 1.412 265 W HN 0.558 nan 8.180 nan 0.000 0.567 266 M N 4.142 123.336 119.600 -0.677 0.000 2.105 266 M HA 0.403 4.877 4.480 -0.010 0.000 0.350 266 M C -1.273 175.042 176.300 0.024 0.000 1.308 266 M CA 0.314 55.475 55.300 -0.232 0.000 1.108 266 M CB 0.099 32.553 32.600 -0.244 0.000 1.622 266 M HN 0.177 nan 8.290 nan 0.000 0.468 267 L N 5.185 126.529 121.223 0.201 0.000 2.322 267 L HA 0.496 4.830 4.340 -0.010 0.000 0.281 267 L C 0.020 176.986 176.870 0.160 0.000 1.014 267 L CA -1.087 53.893 54.840 0.234 0.000 0.815 267 L CB 1.617 43.841 42.059 0.275 0.000 1.247 267 L HN 0.610 nan 8.230 nan 0.000 0.421 268 K N 1.537 121.871 120.400 -0.110 0.000 2.489 268 K HA 0.202 4.516 4.320 -0.010 0.000 0.278 268 K C -0.577 175.931 176.600 -0.152 0.000 1.000 268 K CA -0.153 55.810 56.287 -0.540 0.000 1.012 268 K CB 0.554 32.539 32.500 -0.858 0.000 0.903 268 K HN 0.537 nan 8.250 nan 0.000 0.485 269 C N 1.684 120.890 119.300 -0.158 0.000 2.710 269 C HA 0.336 4.790 4.460 -0.010 0.000 0.367 269 C C 0.128 175.191 174.990 0.122 0.000 1.315 269 C CA -1.045 57.998 59.018 0.043 0.000 1.764 269 C CB 1.204 28.938 27.740 -0.011 0.000 2.182 269 C HN 0.775 nan 8.230 nan 0.000 0.491 270 K N 0.342 120.811 120.400 0.115 0.000 2.484 270 K HA 0.348 4.662 4.320 -0.010 0.000 0.280 270 K C 1.003 177.638 176.600 0.059 0.000 1.013 270 K CA 1.443 57.791 56.287 0.103 0.000 1.029 270 K CB -0.193 32.346 32.500 0.065 0.000 0.902 270 K HN 1.181 nan 8.250 nan 0.000 0.481 271 G N 4.764 113.564 108.800 0.001 0.000 2.157 271 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.239 271 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.239 271 G C 0.615 175.470 174.900 -0.076 0.000 0.982 271 G CA 0.348 45.410 45.100 -0.064 0.000 0.650 271 G HN 0.924 nan 8.290 nan 0.000 0.527 272 W N 0.832 122.077 121.300 -0.091 0.000 2.364 272 W HA 0.006 4.668 4.660 0.003 0.000 0.281 272 W C 1.172 177.692 176.519 0.002 0.000 1.219 272 W CA 1.408 58.683 57.345 -0.115 0.000 1.220 272 W CB -0.591 28.665 29.460 -0.339 0.000 1.127 272 W HN 0.392 nan 8.180 nan 0.000 0.556 273 E N 1.003 120.692 120.200 -0.852 0.000 2.110 273 E HA -0.158 4.186 4.350 -0.010 0.000 0.193 273 E C 2.324 178.773 176.600 -0.252 0.000 0.988 273 E CA 3.096 59.051 56.400 -0.741 0.000 0.804 273 E CB -0.501 28.688 29.700 -0.852 0.000 0.745 273 E HN 0.391 nan 8.360 nan 0.000 0.458 274 T N -2.687 111.761 114.554 -0.176 0.000 3.001 274 T HA 0.067 4.411 4.350 -0.010 0.000 0.251 274 T C 0.229 174.927 174.700 -0.003 0.000 1.040 274 T CA -0.114 61.942 62.100 -0.074 0.000 0.985 274 T CB 0.325 69.145 68.868 -0.079 0.000 1.011 274 T HN -0.111 nan 8.240 nan 0.000 0.509 275 D N 0.987 121.407 120.400 0.034 0.000 2.454 275 D HA 0.626 5.260 4.640 -0.010 0.000 0.247 275 D C 1.135 177.544 176.300 0.181 0.000 1.129 275 D CA -0.491 53.562 54.000 0.087 0.000 0.877 275 D CB 1.367 42.211 40.800 0.073 0.000 1.082 275 D HN 0.100 nan 8.370 nan 0.000 0.537 276 A N 3.493 126.418 122.820 0.176 0.000 2.084 276 A HA -0.146 4.168 4.320 -0.010 0.000 0.221 276 A C 1.089 178.848 177.584 0.291 0.000 1.161 276 A CA 1.244 53.419 52.037 0.230 0.000 0.653 276 A CB 0.047 19.118 19.000 0.119 0.000 0.802 276 A HN 0.520 nan 8.150 nan 0.000 0.457 277 D N -1.160 119.390 120.400 0.249 0.000 2.440 277 D HA 0.136 4.770 4.640 -0.010 0.000 0.216 277 D C 0.101 176.574 176.300 0.289 0.000 1.150 277 D CA 0.146 54.290 54.000 0.240 0.000 0.832 277 D CB 0.225 41.096 40.800 0.118 0.000 0.992 277 D HN 0.172 nan 8.370 nan 0.000 0.502 278 S N 0.743 116.624 115.700 0.300 0.000 4.139 278 S HA 0.187 4.651 4.470 -0.010 0.000 0.215 278 S C -0.950 173.627 174.600 -0.038 0.000 1.390 278 S CA -0.171 58.090 58.200 0.102 0.000 0.885 278 S CB -0.673 62.558 63.200 0.052 0.000 1.560 278 S HN 0.036 nan 8.310 nan 0.000 0.449 279 Y N 0.135 120.446 120.300 0.019 0.000 2.597 279 Y HA 0.550 5.093 4.550 -0.011 0.000 0.340 279 Y C -0.205 175.695 175.900 -0.000 0.000 1.097 279 Y CA -1.178 56.940 58.100 0.029 0.000 1.037 279 Y CB 1.752 40.229 38.460 0.028 0.000 1.305 279 Y HN 0.202 nan 8.280 nan 0.000 0.463 280 V N -1.284 118.752 119.914 0.203 0.000 2.914 280 V HA 0.566 4.680 4.120 -0.010 0.000 0.314 280 V C -1.724 174.510 176.094 0.233 0.000 1.084 280 V CA -1.203 61.192 62.300 0.159 0.000 0.963 280 V CB 2.019 33.888 31.823 0.076 0.000 1.025 280 V HN 0.728 nan 8.190 nan 0.000 0.432 281 Y N 3.428 123.800 120.300 0.120 0.000 2.383 281 Y HA 0.629 5.173 4.550 -0.011 0.000 0.344 281 Y C -0.775 175.250 175.900 0.209 0.000 0.986 281 Y CA -0.656 57.518 58.100 0.122 0.000 1.175 281 Y CB 1.284 39.765 38.460 0.035 0.000 1.152 281 Y HN 0.757 nan 8.280 nan 0.000 0.511 282 F N 5.230 125.013 119.950 -0.278 0.000 2.426 282 F HA 0.432 4.952 4.527 -0.011 0.000 0.348 282 F C -0.352 175.464 175.800 0.027 0.000 1.124 282 F CA -0.451 57.557 58.000 0.013 0.000 1.008 282 F CB 0.985 40.112 39.000 0.212 0.000 1.139 282 F HN 0.341 nan 8.300 nan 0.000 0.452 283 T N 7.364 121.802 114.554 -0.192 0.000 2.795 283 T HA 0.480 4.824 4.350 -0.010 0.000 0.282 283 T C 0.086 174.803 174.700 0.027 0.000 0.980 283 T CA -0.380 61.756 62.100 0.060 0.000 1.012 283 T CB 0.940 69.867 68.868 0.098 0.000 0.936 283 T HN 0.384 nan 8.240 nan 0.000 0.457 284 I N 3.153 123.887 120.570 0.273 0.000 2.377 284 I HA 0.372 4.536 4.170 -0.010 0.000 0.282 284 I C 0.746 176.990 176.117 0.211 0.000 1.091 284 I CA -0.711 60.750 61.300 0.268 0.000 1.207 284 I CB 0.328 38.497 38.000 0.282 0.000 1.429 284 I HN 0.636 nan 8.210 nan 0.000 0.491 285 A N 3.875 126.787 122.820 0.153 0.000 2.440 285 A HA 0.556 4.870 4.320 -0.010 0.000 0.251 285 A C 1.476 179.149 177.584 0.148 0.000 1.089 285 A CA 0.289 52.400 52.037 0.124 0.000 0.779 285 A CB 0.766 19.814 19.000 0.081 0.000 1.022 285 A HN 0.828 nan 8.150 nan 0.000 0.492 286 A N 2.716 125.603 122.820 0.112 0.000 1.884 286 A HA -0.236 4.077 4.320 -0.010 0.000 0.219 286 A C 1.464 179.131 177.584 0.137 0.000 1.197 286 A CA 2.223 54.324 52.037 0.106 0.000 0.637 286 A CB -0.828 18.203 19.000 0.050 0.000 0.827 286 A HN 1.133 nan 8.150 nan 0.000 0.450 287 N N -2.085 116.682 118.700 0.111 0.000 2.322 287 N HA 0.248 4.982 4.740 -0.010 0.000 0.216 287 N C 0.390 175.980 175.510 0.134 0.000 1.144 287 N CA 0.420 53.540 53.050 0.117 0.000 0.830 287 N CB 0.207 38.739 38.487 0.075 0.000 1.034 287 N HN 0.354 nan 8.380 nan 0.000 0.484 288 M N -1.265 118.437 119.600 0.171 0.000 2.346 288 M HA 0.299 4.772 4.480 -0.010 0.000 0.280 288 M C 0.893 177.320 176.300 0.213 0.000 1.075 288 M CA -0.302 55.091 55.300 0.155 0.000 0.989 288 M CB -0.041 32.627 32.600 0.113 0.000 1.447 288 M HN 0.383 nan 8.290 nan 0.000 0.511 289 W N 1.754 123.096 121.300 0.070 0.000 2.338 289 W HA -0.123 4.530 4.660 -0.010 0.000 0.304 289 W C -1.237 175.339 176.519 0.096 0.000 1.212 289 W CA 1.636 59.033 57.345 0.087 0.000 1.264 289 W CB -1.075 28.433 29.460 0.081 0.000 1.142 289 W HN 0.152 nan 8.180 nan 0.000 0.512 290 P HA -0.202 nan 4.420 nan 0.000 0.216 290 P C 1.275 178.531 177.300 -0.073 0.000 1.153 290 P CA 2.210 65.292 63.100 -0.029 0.000 0.848 290 P CB -0.196 31.546 31.700 0.069 0.000 0.787 291 Q N -0.762 119.036 119.800 -0.005 0.000 2.084 291 Q HA -0.093 4.241 4.340 -0.010 0.000 0.202 291 Q C 2.166 178.106 176.000 -0.101 0.000 0.978 291 Q CA 1.282 57.105 55.803 0.033 0.000 0.844 291 Q CB -0.904 27.891 28.738 0.096 0.000 0.898 291 Q HN 0.260 nan 8.270 nan 0.000 0.426 292 I N -0.554 119.923 120.570 -0.156 0.000 2.202 292 I HA -0.319 3.845 4.170 -0.010 0.000 0.242 292 I C 1.999 177.880 176.117 -0.393 0.000 1.091 292 I CA 0.665 61.831 61.300 -0.223 0.000 1.368 292 I CB -0.297 37.627 38.000 -0.126 0.000 1.058 292 I HN 0.291 nan 8.210 nan 0.000 0.410 293 C N 0.699 119.671 119.300 -0.547 0.000 2.413 293 C HA -0.194 4.260 4.460 -0.010 0.000 0.276 293 C C 2.465 177.273 174.990 -0.303 0.000 1.248 293 C CA 0.905 59.641 59.018 -0.469 0.000 1.742 293 C CB -1.055 26.410 27.740 -0.458 0.000 2.017 293 C HN 0.529 nan 8.230 nan 0.000 0.481 294 D N 0.073 120.332 120.400 -0.235 0.000 2.084 294 D HA -0.157 4.477 4.640 -0.010 0.000 0.194 294 D C 2.060 178.147 176.300 -0.355 0.000 0.990 294 D CA 1.121 55.033 54.000 -0.146 0.000 0.826 294 D CB -0.595 40.245 40.800 0.068 0.000 0.971 294 D HN 0.467 nan 8.370 nan 0.000 0.453 295 M N 0.735 119.855 119.600 -0.799 0.000 2.082 295 M HA -0.157 4.317 4.480 -0.010 0.000 0.258 295 M C 1.868 177.905 176.300 -0.438 0.000 1.069 295 M CA 1.567 56.166 55.300 -1.167 0.000 1.102 295 M CB -0.065 31.866 32.600 -1.115 0.000 1.336 295 M HN 0.073 nan 8.290 nan 0.000 0.404 296 I N -2.943 117.433 120.570 -0.323 0.000 3.812 296 I HA 0.151 4.315 4.170 -0.010 0.000 0.320 296 I C -0.265 175.795 176.117 -0.094 0.000 1.276 296 I CA 0.019 61.226 61.300 -0.156 0.000 1.164 296 I CB -0.561 37.348 38.000 -0.152 0.000 1.009 296 I HN 0.240 nan 8.210 nan 0.000 0.431 297 D N 2.999 123.325 120.400 -0.123 0.000 2.812 297 D HA -0.178 4.456 4.640 -0.010 0.000 0.237 297 D C -0.295 175.865 176.300 -0.233 0.000 1.162 297 D CA 0.752 54.681 54.000 -0.118 0.000 0.740 297 D CB -0.281 40.495 40.800 -0.040 0.000 1.000 297 D HN 0.396 nan 8.370 nan 0.000 0.416 298 K N 1.160 121.348 120.400 -0.354 0.000 2.877 298 K HA 0.204 4.517 4.320 -0.010 0.000 0.176 298 K C -1.831 174.533 176.600 -0.392 0.000 1.075 298 K CA -1.314 54.611 56.287 -0.604 0.000 0.939 298 K CB 1.426 33.207 32.500 -1.199 0.000 1.237 298 K HN 0.208 nan 8.250 nan 0.000 0.607 299 P HA -0.148 nan 4.420 nan 0.000 0.220 299 P C 0.432 177.684 177.300 -0.079 0.000 1.148 299 P CA 1.158 64.182 63.100 -0.127 0.000 0.803 299 P CB 0.508 32.155 31.700 -0.088 0.000 0.782 300 E N -0.812 119.307 120.200 -0.135 0.000 2.153 300 E HA -0.167 4.177 4.350 -0.010 0.000 0.194 300 E C 1.673 178.344 176.600 0.118 0.000 0.988 300 E CA 1.039 57.414 56.400 -0.043 0.000 0.811 300 E CB -0.917 28.724 29.700 -0.098 0.000 0.746 300 E HN 0.325 nan 8.360 nan 0.000 0.466 301 W N 1.414 122.629 121.300 -0.141 0.000 2.595 301 W HA 0.099 4.753 4.660 -0.011 0.000 0.257 301 W C 1.440 178.103 176.519 0.239 0.000 1.267 301 W CA 0.188 57.504 57.345 -0.048 0.000 1.300 301 W CB -0.333 29.062 29.460 -0.108 0.000 1.120 301 W HN 0.094 nan 8.180 nan 0.000 0.618 302 K N -0.146 120.436 120.400 0.304 0.000 2.097 302 K HA -0.133 4.181 4.320 -0.010 0.000 0.206 302 K C 1.069 177.833 176.600 0.274 0.000 1.049 302 K CA 1.572 58.025 56.287 0.276 0.000 0.933 302 K CB -0.139 32.430 32.500 0.115 0.000 0.717 302 K HN 0.003 nan 8.250 nan 0.000 0.442 303 D N 0.199 120.719 120.400 0.200 0.000 2.379 303 D HA -0.034 4.599 4.640 -0.010 0.000 0.208 303 D C -0.148 176.236 176.300 0.140 0.000 1.065 303 D CA 0.233 54.320 54.000 0.145 0.000 0.848 303 D CB 0.189 41.047 40.800 0.098 0.000 0.949 303 D HN 0.074 nan 8.370 nan 0.000 0.509 304 D N 2.096 122.609 120.400 0.188 0.000 2.339 304 D HA 0.031 4.665 4.640 -0.010 0.000 0.256 304 D C -1.350 175.028 176.300 0.129 0.000 1.214 304 D CA -1.901 52.202 54.000 0.173 0.000 0.877 304 D CB 1.918 42.867 40.800 0.248 0.000 1.111 304 D HN -0.058 nan 8.370 nan 0.000 0.478 305 P HA -0.127 nan 4.420 nan 0.000 0.222 305 P C 0.954 178.203 177.300 -0.086 0.000 1.147 305 P CA 0.711 63.803 63.100 -0.012 0.000 0.790 305 P CB 0.167 31.857 31.700 -0.017 0.000 0.780 306 A N -1.505 121.270 122.820 -0.074 0.000 2.019 306 A HA -0.160 4.154 4.320 -0.010 0.000 0.219 306 A C 1.711 178.994 177.584 -0.501 0.000 1.164 306 A CA 1.292 53.179 52.037 -0.250 0.000 0.644 306 A CB -1.286 17.591 19.000 -0.204 0.000 0.805 306 A HN 0.187 nan 8.150 nan 0.000 0.449 307 Y N -0.841 119.266 120.300 -0.322 0.000 2.526 307 Y HA 0.061 4.605 4.550 -0.011 0.000 0.265 307 Y C 1.704 177.162 175.900 -0.735 0.000 1.092 307 Y CA 0.429 58.221 58.100 -0.513 0.000 1.277 307 Y CB 0.208 38.449 38.460 -0.365 0.000 1.228 307 Y HN 0.518 nan 8.280 nan 0.000 0.507 308 N N 0.306 118.848 118.700 -0.263 0.000 2.314 308 N HA 0.024 4.757 4.740 -0.010 0.000 0.200 308 N C -0.135 175.205 175.510 -0.283 0.000 1.135 308 N CA 0.583 53.454 53.050 -0.298 0.000 0.835 308 N CB -0.368 38.199 38.487 0.132 0.000 0.989 308 N HN 0.184 nan 8.380 nan 0.000 0.478 309 T N -5.148 109.210 114.554 -0.327 0.000 2.906 309 T HA 0.346 4.690 4.350 -0.010 0.000 0.295 309 T C 0.388 174.942 174.700 -0.242 0.000 1.075 309 T CA -0.957 61.023 62.100 -0.200 0.000 1.005 309 T CB 0.751 69.557 68.868 -0.103 0.000 1.136 309 T HN -0.070 nan 8.240 nan 0.000 0.498 310 F N 1.793 121.599 119.950 -0.240 0.000 2.091 310 F HA -0.085 4.436 4.527 -0.011 0.000 0.299 310 F C 2.069 177.737 175.800 -0.221 0.000 1.103 310 F CA 2.046 59.914 58.000 -0.220 0.000 1.228 310 F CB -0.357 38.563 39.000 -0.134 0.000 0.984 310 F HN 0.755 nan 8.300 nan 0.000 0.477 311 E N 0.208 120.332 120.200 -0.127 0.000 2.085 311 E HA -0.099 4.245 4.350 -0.010 0.000 0.194 311 E C 2.494 178.894 176.600 -0.332 0.000 0.994 311 E CA 1.348 57.621 56.400 -0.211 0.000 0.801 311 E CB -1.047 28.619 29.700 -0.057 0.000 0.743 311 E HN 0.537 nan 8.360 nan 0.000 0.453 312 G N 0.309 108.916 108.800 -0.322 0.000 2.422 312 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.218 312 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.218 312 G C 1.467 176.057 174.900 -0.517 0.000 1.140 312 G CA 0.434 45.310 45.100 -0.373 0.000 0.775 312 G HN 0.112 nan 8.290 nan 0.000 0.545 313 R N -0.231 119.906 120.500 -0.605 0.000 2.240 313 R HA 0.117 4.451 4.340 -0.010 0.000 0.203 313 R C 2.473 178.407 176.300 -0.609 0.000 1.011 313 R CA 0.233 55.925 56.100 -0.679 0.000 1.007 313 R CB -0.116 29.756 30.300 -0.713 0.000 0.911 313 R HN 0.275 nan 8.270 nan 0.000 0.468 314 V N 2.608 122.147 119.914 -0.625 0.000 2.380 314 V HA -0.264 3.850 4.120 -0.010 0.000 0.251 314 V C 1.740 177.605 176.094 -0.381 0.000 1.063 314 V CA 2.236 64.215 62.300 -0.536 0.000 1.055 314 V CB -0.542 30.982 31.823 -0.499 0.000 0.657 314 V HN 0.477 nan 8.190 nan 0.000 0.455 315 D N 0.544 120.730 120.400 -0.357 0.000 2.349 315 D HA -0.093 4.541 4.640 -0.010 0.000 0.224 315 D C 1.192 177.315 176.300 -0.295 0.000 1.029 315 D CA 0.622 54.453 54.000 -0.281 0.000 0.879 315 D CB -0.206 40.451 40.800 -0.239 0.000 0.906 315 D HN 0.715 nan 8.370 nan 0.000 0.528 316 K N -0.848 119.325 120.400 -0.378 0.000 2.637 316 K HA 0.123 4.437 4.320 -0.010 0.000 0.184 316 K C 0.893 177.254 176.600 -0.399 0.000 1.200 316 K CA -0.451 55.617 56.287 -0.365 0.000 1.122 316 K CB -0.429 31.817 32.500 -0.422 0.000 0.926 316 K HN -0.064 nan 8.250 nan 0.000 0.535 317 L N 1.237 122.202 121.223 -0.431 0.000 2.083 317 L HA 0.024 4.358 4.340 -0.010 0.000 0.209 317 L C 1.891 178.533 176.870 -0.380 0.000 1.083 317 L CA 1.731 56.301 54.840 -0.450 0.000 0.752 317 L CB -0.272 41.556 42.059 -0.385 0.000 0.899 317 L HN 0.305 nan 8.230 nan 0.000 0.433 318 M N -1.015 118.346 119.600 -0.398 0.000 2.229 318 M HA -0.127 4.347 4.480 -0.010 0.000 0.264 318 M C 1.762 177.970 176.300 -0.153 0.000 1.063 318 M CA 1.109 56.165 55.300 -0.406 0.000 1.114 318 M CB -1.355 30.610 32.600 -1.058 0.000 1.387 318 M HN 0.226 nan 8.290 nan 0.000 0.420 319 D N 0.613 120.935 120.400 -0.130 0.000 2.144 319 D HA -0.057 4.577 4.640 -0.010 0.000 0.199 319 D C 2.179 178.506 176.300 0.044 0.000 0.984 319 D CA 1.091 55.086 54.000 -0.007 0.000 0.834 319 D CB -0.201 40.581 40.800 -0.030 0.000 0.955 319 D HN 0.362 nan 8.370 nan 0.000 0.465 320 I N -0.134 120.393 120.570 -0.071 0.000 2.252 320 I HA -0.219 3.945 4.170 -0.010 0.000 0.245 320 I C 2.143 178.282 176.117 0.036 0.000 1.102 320 I CA 0.741 62.040 61.300 -0.001 0.000 1.385 320 I CB -0.240 37.650 38.000 -0.183 0.000 1.064 320 I HN -0.101 nan 8.210 nan 0.000 0.414 321 F N 0.744 120.688 119.950 -0.010 0.000 2.095 321 F HA -0.257 4.263 4.527 -0.010 0.000 0.298 321 F C 2.816 178.588 175.800 -0.047 0.000 1.104 321 F CA 1.438 59.407 58.000 -0.052 0.000 1.232 321 F CB -0.392 38.503 39.000 -0.175 0.000 0.987 321 F HN -0.028 nan 8.300 nan 0.000 0.475 322 S N 0.096 115.901 115.700 0.175 0.000 2.370 322 S HA -0.238 4.226 4.470 -0.010 0.000 0.226 322 S C 1.752 176.411 174.600 0.098 0.000 1.033 322 S CA 1.431 59.708 58.200 0.128 0.000 1.011 322 S CB -0.685 62.602 63.200 0.145 0.000 0.852 322 S HN 0.374 nan 8.310 nan 0.000 0.457 323 F N 2.147 122.108 119.950 0.018 0.000 2.113 323 F HA -0.024 4.498 4.527 -0.009 0.000 0.297 323 F C 1.885 177.605 175.800 -0.133 0.000 1.103 323 F CA 1.070 59.069 58.000 -0.001 0.000 1.248 323 F CB -0.405 38.671 39.000 0.126 0.000 0.999 323 F HN 0.104 nan 8.300 nan 0.000 0.475 324 I N 0.262 120.702 120.570 -0.217 0.000 2.264 324 I HA -0.309 3.855 4.170 -0.010 0.000 0.248 324 I C 2.449 177.971 176.117 -0.992 0.000 1.111 324 I CA 1.862 62.791 61.300 -0.618 0.000 1.382 324 I CB -0.654 36.988 38.000 -0.597 0.000 1.060 324 I HN 0.280 nan 8.210 nan 0.000 0.418 325 E N 0.783 120.609 120.200 -0.623 0.000 2.118 325 E HA -0.262 4.082 4.350 -0.010 0.000 0.195 325 E C 2.110 178.459 176.600 -0.418 0.000 0.992 325 E CA 2.059 58.145 56.400 -0.522 0.000 0.804 325 E CB 0.024 29.621 29.700 -0.172 0.000 0.741 325 E HN 0.595 nan 8.360 nan 0.000 0.458 326 T N -1.349 112.984 114.554 -0.368 0.000 2.881 326 T HA -0.125 4.219 4.350 -0.010 0.000 0.270 326 T C 1.726 176.278 174.700 -0.247 0.000 1.068 326 T CA 1.214 63.160 62.100 -0.257 0.000 1.131 326 T CB -0.137 68.580 68.868 -0.252 0.000 0.871 326 T HN -0.037 nan 8.240 nan 0.000 0.479 327 K N 0.053 120.217 120.400 -0.393 0.000 2.439 327 K HA 0.213 4.526 4.320 -0.010 0.000 0.197 327 K C 0.796 177.565 176.600 0.283 0.000 1.041 327 K CA 0.496 56.716 56.287 -0.111 0.000 0.970 327 K CB -0.182 32.261 32.500 -0.096 0.000 0.773 327 K HN 0.428 nan 8.250 nan 0.000 0.479 328 F N -0.940 119.042 119.950 0.054 0.000 2.695 328 F HA 0.355 4.875 4.527 -0.012 0.000 0.303 328 F C 1.643 177.473 175.800 0.050 0.000 1.091 328 F CA -0.873 57.181 58.000 0.091 0.000 1.300 328 F CB -0.815 38.214 39.000 0.049 0.000 1.071 328 F HN -0.099 nan 8.300 nan 0.000 0.578 329 A N -0.316 122.614 122.820 0.182 0.000 2.019 329 A HA -0.117 4.197 4.320 -0.010 0.000 0.219 329 A C 1.406 179.060 177.584 0.117 0.000 1.164 329 A CA 1.714 53.835 52.037 0.140 0.000 0.644 329 A CB -0.366 18.689 19.000 0.093 0.000 0.805 329 A HN 0.174 nan 8.150 nan 0.000 0.449 330 D N -0.635 119.821 120.400 0.093 0.000 2.501 330 D HA 0.187 4.821 4.640 -0.010 0.000 0.224 330 D C -0.322 176.006 176.300 0.046 0.000 1.202 330 D CA 0.212 54.243 54.000 0.052 0.000 0.829 330 D CB 0.446 41.257 40.800 0.018 0.000 1.023 330 D HN 0.415 nan 8.370 nan 0.000 0.499 331 K N 1.318 121.766 120.400 0.081 0.000 2.371 331 K HA 0.247 4.561 4.320 -0.010 0.000 0.251 331 K C -0.553 176.081 176.600 0.055 0.000 0.934 331 K CA -0.882 55.443 56.287 0.063 0.000 0.798 331 K CB 2.267 34.816 32.500 0.081 0.000 1.204 331 K HN -0.110 nan 8.250 nan 0.000 0.427 332 D N 0.923 121.350 120.400 0.044 0.000 2.398 332 D HA -0.013 4.621 4.640 -0.010 0.000 0.247 332 D C 0.915 177.188 176.300 -0.046 0.000 1.227 332 D CA -0.426 53.587 54.000 0.022 0.000 0.980 332 D CB 0.747 41.590 40.800 0.072 0.000 1.106 332 D HN 0.525 nan 8.370 nan 0.000 0.493 333 K N -0.384 119.915 120.400 -0.168 0.000 2.147 333 K HA -0.156 4.158 4.320 -0.010 0.000 0.205 333 K C 1.497 177.904 176.600 -0.322 0.000 1.049 333 K CA 1.082 57.189 56.287 -0.301 0.000 0.936 333 K CB -0.497 31.753 32.500 -0.417 0.000 0.722 333 K HN 0.348 nan 8.250 nan 0.000 0.446 334 F N 2.297 122.263 119.950 0.027 0.000 2.234 334 F HA 0.066 4.585 4.527 -0.014 0.000 0.296 334 F C 2.218 178.040 175.800 0.036 0.000 1.089 334 F CA 0.828 58.846 58.000 0.031 0.000 1.343 334 F CB -0.357 38.661 39.000 0.030 0.000 1.040 334 F HN 0.038 nan 8.300 nan 0.000 0.498 335 E N 0.232 120.544 120.200 0.186 0.000 2.077 335 E HA -0.155 4.189 4.350 -0.010 0.000 0.193 335 E C 2.374 179.058 176.600 0.139 0.000 0.989 335 E CA 1.432 57.913 56.400 0.134 0.000 0.800 335 E CB -0.370 29.384 29.700 0.088 0.000 0.746 335 E HN 0.165 nan 8.360 nan 0.000 0.452 336 V N 1.075 121.012 119.914 0.039 0.000 2.343 336 V HA -0.247 3.867 4.120 -0.010 0.000 0.247 336 V C 2.280 178.369 176.094 -0.009 0.000 1.051 336 V CA 2.122 64.379 62.300 -0.072 0.000 1.036 336 V CB -0.642 30.858 31.823 -0.539 0.000 0.654 336 V HN 0.340 nan 8.190 nan 0.000 0.451 337 T N -0.568 113.993 114.554 0.012 0.000 2.788 337 T HA -0.190 4.154 4.350 -0.010 0.000 0.268 337 T C 1.809 176.582 174.700 0.121 0.000 1.044 337 T CA 1.557 63.693 62.100 0.061 0.000 1.139 337 T CB -0.198 68.720 68.868 0.083 0.000 0.867 337 T HN 0.579 nan 8.240 nan 0.000 0.454 338 E N -0.389 119.909 120.200 0.163 0.000 2.106 338 E HA -0.120 4.224 4.350 -0.010 0.000 0.192 338 E C 1.955 178.709 176.600 0.257 0.000 0.984 338 E CA 0.796 57.301 56.400 0.176 0.000 0.806 338 E CB -0.133 29.660 29.700 0.156 0.000 0.750 338 E HN 0.544 nan 8.360 nan 0.000 0.458 339 W N 1.777 123.128 121.300 0.085 0.000 2.358 339 W HA -0.107 4.547 4.660 -0.011 0.000 0.303 339 W C 2.204 178.875 176.519 0.253 0.000 1.208 339 W CA 1.693 59.127 57.345 0.149 0.000 1.274 339 W CB -0.610 28.919 29.460 0.114 0.000 1.138 339 W HN -0.009 nan 8.180 nan 0.000 0.515 340 A N 0.678 123.568 122.820 0.116 0.000 1.898 340 A HA 0.041 4.355 4.320 -0.010 0.000 0.216 340 A C 2.172 179.839 177.584 0.140 0.000 1.181 340 A CA 2.484 54.550 52.037 0.047 0.000 0.620 340 A CB -1.432 17.595 19.000 0.046 0.000 0.819 340 A HN 0.372 nan 8.150 nan 0.000 0.442 341 A N 0.361 123.257 122.820 0.127 0.000 2.070 341 A HA -0.176 4.138 4.320 -0.010 0.000 0.220 341 A C 2.074 179.707 177.584 0.081 0.000 1.159 341 A CA 1.504 53.597 52.037 0.094 0.000 0.656 341 A CB -0.598 18.451 19.000 0.081 0.000 0.800 341 A HN 0.803 nan 8.150 nan 0.000 0.453 342 Q N -2.167 117.694 119.800 0.101 0.000 2.472 342 Q HA -0.040 4.294 4.340 -0.010 0.000 0.208 342 Q C 0.505 176.359 176.000 -0.244 0.000 0.958 342 Q CA 0.886 56.661 55.803 -0.046 0.000 0.932 342 Q CB -0.359 28.347 28.738 -0.053 0.000 1.007 342 Q HN 0.762 nan 8.270 nan 0.000 0.508 343 Y N 0.236 120.557 120.300 0.034 0.000 2.485 343 Y HA 0.363 4.906 4.550 -0.011 0.000 0.260 343 Y C 1.347 177.249 175.900 0.004 0.000 1.173 343 Y CA 0.090 58.198 58.100 0.013 0.000 1.252 343 Y CB 1.056 39.506 38.460 -0.015 0.000 1.123 343 Y HN 0.289 nan 8.280 nan 0.000 0.524 344 G N 1.109 109.968 108.800 0.097 0.000 2.143 344 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.248 344 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.248 344 G C -0.012 174.917 174.900 0.050 0.000 0.991 344 G CA 0.054 45.190 45.100 0.060 0.000 0.689 344 G HN 0.348 nan 8.290 nan 0.000 0.522 345 I N 2.540 123.142 120.570 0.053 0.000 2.304 345 I HA 0.290 4.454 4.170 -0.010 0.000 0.291 345 I C -1.736 174.352 176.117 -0.049 0.000 1.018 345 I CA -2.315 58.972 61.300 -0.021 0.000 1.260 345 I CB 1.472 39.437 38.000 -0.059 0.000 1.390 345 I HN -0.097 nan 8.210 nan 0.000 0.475 346 P HA 0.078 nan 4.420 nan 0.000 0.279 346 P C -0.712 176.544 177.300 -0.074 0.000 1.318 346 P CA -0.187 62.891 63.100 -0.037 0.000 0.819 346 P CB 0.793 32.484 31.700 -0.014 0.000 0.927 347 C N 3.651 122.929 119.300 -0.036 0.000 2.493 347 C HA 0.869 5.322 4.460 -0.010 0.000 0.326 347 C C 0.384 175.408 174.990 0.055 0.000 1.200 347 C CA -0.127 58.888 59.018 -0.004 0.000 1.739 347 C CB 1.067 28.822 27.740 0.025 0.000 2.300 347 C HN 0.696 nan 8.230 nan 0.000 0.500 348 G N 5.555 114.416 108.800 0.101 0.000 2.626 348 G HA2 0.640 4.594 3.960 -0.010 0.000 0.304 348 G HA3 0.640 4.594 3.960 -0.010 0.000 0.304 348 G C -3.098 171.851 174.900 0.081 0.000 1.385 348 G CA -0.807 44.350 45.100 0.094 0.000 0.957 348 G HN 0.654 nan 8.290 nan 0.000 0.504 349 P HA 0.219 nan 4.420 nan 0.000 0.278 349 P C 0.126 177.425 177.300 -0.000 0.000 1.238 349 P CA -0.336 62.733 63.100 -0.052 0.000 0.794 349 P CB 1.880 33.438 31.700 -0.236 0.000 0.955 350 V N 4.624 124.547 119.914 0.016 0.000 2.421 350 V HA 0.039 4.153 4.120 -0.010 0.000 0.271 350 V C 0.959 177.065 176.094 0.020 0.000 1.031 350 V CA 0.328 62.647 62.300 0.032 0.000 1.032 350 V CB -0.399 31.463 31.823 0.065 0.000 1.009 350 V HN 0.473 nan 8.190 nan 0.000 0.477 351 M N 4.820 124.442 119.600 0.037 0.000 2.146 351 M HA 0.280 4.754 4.480 -0.010 0.000 0.357 351 M C 0.567 176.900 176.300 0.055 0.000 1.261 351 M CA 0.164 55.505 55.300 0.069 0.000 1.106 351 M CB 1.175 33.822 32.600 0.078 0.000 1.612 351 M HN 0.773 nan 8.290 nan 0.000 0.470 352 S N 3.215 118.959 115.700 0.074 0.000 2.600 352 S HA 0.290 4.753 4.470 -0.010 0.000 0.265 352 S C 1.225 175.852 174.600 0.045 0.000 1.325 352 S CA -0.656 57.580 58.200 0.060 0.000 1.002 352 S CB 0.992 64.239 63.200 0.079 0.000 0.921 352 S HN 0.645 nan 8.310 nan 0.000 0.554 353 M N 1.049 120.665 119.600 0.028 0.000 2.229 353 M HA -0.024 4.450 4.480 -0.010 0.000 0.264 353 M C 2.079 178.386 176.300 0.011 0.000 1.063 353 M CA 1.620 56.924 55.300 0.007 0.000 1.114 353 M CB -1.617 30.980 32.600 -0.005 0.000 1.387 353 M HN 0.941 nan 8.290 nan 0.000 0.420 354 K N 0.694 121.127 120.400 0.055 0.000 2.026 354 K HA -0.186 4.128 4.320 -0.010 0.000 0.208 354 K C 1.782 178.469 176.600 0.145 0.000 1.048 354 K CA 1.649 58.007 56.287 0.118 0.000 0.929 354 K CB 0.055 32.628 32.500 0.121 0.000 0.713 354 K HN 0.362 nan 8.250 nan 0.000 0.439 355 E N 0.538 120.806 120.200 0.113 0.000 2.051 355 E HA -0.186 4.158 4.350 -0.010 0.000 0.192 355 E C 2.125 178.762 176.600 0.063 0.000 0.991 355 E CA 1.420 57.890 56.400 0.117 0.000 0.799 355 E CB -0.091 29.699 29.700 0.150 0.000 0.748 355 E HN 0.282 nan 8.360 nan 0.000 0.449 356 L N 0.538 121.776 121.223 0.024 0.000 2.083 356 L HA -0.168 4.166 4.340 -0.010 0.000 0.209 356 L C 2.547 179.361 176.870 -0.095 0.000 1.083 356 L CA 0.951 55.779 54.840 -0.020 0.000 0.752 356 L CB -0.439 41.606 42.059 -0.022 0.000 0.899 356 L HN 0.150 nan 8.230 nan 0.000 0.433 357 A N -1.179 121.528 122.820 -0.188 0.000 2.019 357 A HA -0.171 4.143 4.320 -0.010 0.000 0.219 357 A C 1.506 178.726 177.584 -0.607 0.000 1.164 357 A CA 1.296 53.075 52.037 -0.428 0.000 0.644 357 A CB -0.459 18.188 19.000 -0.587 0.000 0.805 357 A HN 0.523 nan 8.150 nan 0.000 0.449 358 H N -1.299 117.772 119.070 0.001 0.000 2.649 358 H HA 0.165 4.716 4.556 -0.010 0.000 0.258 358 H C -0.992 174.330 175.328 -0.011 0.000 1.165 358 H CA -0.635 55.410 56.048 -0.005 0.000 1.006 358 H CB -0.146 29.615 29.762 -0.001 0.000 1.743 358 H HN 0.499 nan 8.280 nan 0.000 0.609 359 D N 2.392 122.811 120.400 0.032 0.000 2.343 359 D HA 0.077 4.711 4.640 -0.010 0.000 0.255 359 D C -1.406 174.894 176.300 0.000 0.000 1.187 359 D CA -1.730 52.279 54.000 0.015 0.000 0.875 359 D CB 1.867 42.667 40.800 0.001 0.000 1.136 359 D HN -0.003 nan 8.370 nan 0.000 0.469 360 P HA -0.150 nan 4.420 nan 0.000 0.215 360 P C 1.214 178.501 177.300 -0.021 0.000 1.157 360 P CA 0.933 64.025 63.100 -0.012 0.000 0.874 360 P CB 0.208 31.898 31.700 -0.017 0.000 0.790 361 S N -0.673 115.013 115.700 -0.024 0.000 2.370 361 S HA -0.118 4.346 4.470 -0.010 0.000 0.226 361 S C 1.851 176.432 174.600 -0.032 0.000 1.033 361 S CA 1.111 59.295 58.200 -0.027 0.000 1.011 361 S CB -1.097 62.089 63.200 -0.024 0.000 0.852 361 S HN 0.116 nan 8.310 nan 0.000 0.457 362 L N 0.972 122.176 121.223 -0.033 0.000 2.141 362 L HA -0.111 4.223 4.340 -0.010 0.000 0.209 362 L C 2.631 179.470 176.870 -0.052 0.000 1.094 362 L CA 1.051 55.865 54.840 -0.044 0.000 0.763 362 L CB -0.396 41.636 42.059 -0.045 0.000 0.908 362 L HN 0.347 nan 8.230 nan 0.000 0.437 363 Q N -0.352 119.421 119.800 -0.046 0.000 2.187 363 Q HA -0.147 4.187 4.340 -0.010 0.000 0.199 363 Q C 2.143 178.115 176.000 -0.048 0.000 0.957 363 Q CA 0.906 56.680 55.803 -0.049 0.000 0.857 363 Q CB 0.106 28.820 28.738 -0.039 0.000 0.929 363 Q HN 0.396 nan 8.270 nan 0.000 0.453 364 K N 0.314 120.690 120.400 -0.040 0.000 2.063 364 K HA -0.125 4.189 4.320 -0.010 0.000 0.208 364 K C 1.917 178.489 176.600 -0.045 0.000 1.048 364 K CA 1.692 57.956 56.287 -0.039 0.000 0.928 364 K CB -0.057 32.424 32.500 -0.032 0.000 0.713 364 K HN 0.205 nan 8.250 nan 0.000 0.442 365 V N -2.786 117.098 119.914 -0.050 0.000 3.633 365 V HA 0.317 4.431 4.120 -0.010 0.000 0.283 365 V C 0.827 176.880 176.094 -0.069 0.000 1.305 365 V CA 0.440 62.706 62.300 -0.056 0.000 1.153 365 V CB -0.310 31.481 31.823 -0.054 0.000 0.950 365 V HN 0.417 nan 8.190 nan 0.000 0.432 366 G N 0.233 108.988 108.800 -0.074 0.000 2.147 366 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.244 366 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.244 366 G C 0.477 175.316 174.900 -0.101 0.000 1.005 366 G CA 0.759 45.804 45.100 -0.091 0.000 0.713 366 G HN 0.542 nan 8.290 nan 0.000 0.515 367 T N -0.972 113.528 114.554 -0.090 0.000 3.010 367 T HA 0.288 4.632 4.350 -0.010 0.000 0.252 367 T C 1.103 175.749 174.700 -0.089 0.000 1.047 367 T CA 1.072 63.116 62.100 -0.093 0.000 1.140 367 T CB 0.494 69.310 68.868 -0.086 0.000 0.885 367 T HN 0.286 nan 8.240 nan 0.000 0.464 368 V N 2.710 122.574 119.914 -0.083 0.000 2.398 368 V HA 0.513 4.627 4.120 -0.010 0.000 0.286 368 V C -0.589 175.451 176.094 -0.091 0.000 1.026 368 V CA -0.652 61.596 62.300 -0.085 0.000 0.868 368 V CB 1.626 33.398 31.823 -0.083 0.000 0.982 368 V HN 0.036 nan 8.190 nan 0.000 0.443 369 V N 4.117 123.968 119.914 -0.105 0.000 2.588 369 V HA 0.387 4.501 4.120 -0.010 0.000 0.304 369 V C -0.035 175.980 176.094 -0.132 0.000 1.042 369 V CA -0.768 61.457 62.300 -0.124 0.000 0.877 369 V CB 1.943 33.666 31.823 -0.168 0.000 0.996 369 V HN 0.939 nan 8.190 nan 0.000 0.425 370 E N 3.463 123.592 120.200 -0.119 0.000 2.180 370 E HA 0.367 4.710 4.350 -0.010 0.000 0.283 370 E C -0.909 175.584 176.600 -0.180 0.000 1.061 370 E CA -0.381 55.939 56.400 -0.134 0.000 0.861 370 E CB 1.262 30.915 29.700 -0.079 0.000 1.056 370 E HN 0.534 nan 8.360 nan 0.000 0.407 371 V N 5.302 125.034 119.914 -0.303 0.000 2.488 371 V HA 0.053 4.167 4.120 -0.010 0.000 0.277 371 V C 0.186 176.163 176.094 -0.194 0.000 1.046 371 V CA -0.653 61.462 62.300 -0.308 0.000 0.986 371 V CB 1.359 32.847 31.823 -0.558 0.000 0.989 371 V HN 0.477 nan 8.190 nan 0.000 0.475 372 V N 4.591 124.446 119.914 -0.099 0.000 2.370 372 V HA 0.171 4.285 4.120 -0.010 0.000 0.257 372 V C 0.215 176.307 176.094 -0.002 0.000 1.064 372 V CA 0.071 62.347 62.300 -0.040 0.000 0.975 372 V CB 0.609 32.417 31.823 -0.024 0.000 1.067 372 V HN 0.898 nan 8.190 nan 0.000 0.485 373 D N 4.675 125.091 120.400 0.027 0.000 2.446 373 D HA 0.148 4.782 4.640 -0.010 0.000 0.251 373 D C 1.145 177.489 176.300 0.073 0.000 1.137 373 D CA -0.438 53.612 54.000 0.082 0.000 0.890 373 D CB 1.521 42.421 40.800 0.167 0.000 1.071 373 D HN 0.650 nan 8.370 nan 0.000 0.528 374 E N 4.252 124.488 120.200 0.060 0.000 2.427 374 E HA -0.106 4.238 4.350 -0.010 0.000 0.196 374 E C 1.148 177.779 176.600 0.051 0.000 1.028 374 E CA 0.251 56.680 56.400 0.048 0.000 0.864 374 E CB 0.222 29.945 29.700 0.038 0.000 0.813 374 E HN 0.418 nan 8.360 nan 0.000 0.514 375 I N 1.210 121.819 120.570 0.065 0.000 2.296 375 I HA -0.035 4.129 4.170 -0.010 0.000 0.242 375 I C 2.298 178.454 176.117 0.065 0.000 1.087 375 I CA 0.875 62.212 61.300 0.061 0.000 1.393 375 I CB -0.649 37.392 38.000 0.070 0.000 1.093 375 I HN 0.115 nan 8.210 nan 0.000 0.421 376 R N 0.502 121.055 120.500 0.088 0.000 2.308 376 R HA 0.363 4.697 4.340 -0.010 0.000 0.202 376 R C 0.521 176.875 176.300 0.090 0.000 0.898 376 R CA 0.514 56.668 56.100 0.090 0.000 1.046 376 R CB 0.470 30.839 30.300 0.114 0.000 1.026 376 R HN 0.405 nan 8.270 nan 0.000 0.512 377 G N 1.844 110.698 108.800 0.089 0.000 2.692 377 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.686 377 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.686 377 G C -1.045 173.925 174.900 0.117 0.000 1.243 377 G CA -1.014 44.137 45.100 0.084 0.000 0.782 377 G HN 0.134 nan 8.290 nan 0.000 0.625 378 N N 0.790 119.539 118.700 0.081 0.000 2.453 378 N HA 0.546 5.279 4.740 -0.010 0.000 0.253 378 N C 0.497 176.080 175.510 0.122 0.000 1.252 378 N CA 0.928 54.011 53.050 0.056 0.000 0.917 378 N CB 0.641 39.131 38.487 0.005 0.000 1.117 378 N HN 1.052 nan 8.380 nan 0.000 0.442 379 H N -2.139 116.948 119.070 0.028 0.000 3.008 379 H HA 0.608 5.157 4.556 -0.011 0.000 0.354 379 H C -1.156 174.175 175.328 0.005 0.000 1.252 379 H CA -1.009 55.053 56.048 0.024 0.000 1.117 379 H CB 0.473 30.257 29.762 0.036 0.000 1.857 379 H HN 0.245 nan 8.280 nan 0.000 0.547 380 L N 0.868 122.148 121.223 0.095 0.000 2.379 380 L HA 0.600 4.933 4.340 -0.010 0.000 0.269 380 L C 0.380 177.315 176.870 0.109 0.000 1.084 380 L CA -0.404 54.441 54.840 0.009 0.000 0.802 380 L CB 1.699 43.746 42.059 -0.019 0.000 1.175 380 L HN 0.861 nan 8.230 nan 0.000 0.448 381 T N 0.413 114.968 114.554 0.001 0.000 2.787 381 T HA 0.528 4.872 4.350 -0.010 0.000 0.297 381 T C -1.219 173.455 174.700 -0.043 0.000 1.221 381 T CA -0.402 61.708 62.100 0.015 0.000 1.006 381 T CB 1.800 70.714 68.868 0.077 0.000 1.328 381 T HN 0.178 nan 8.240 nan 0.000 0.509 382 V N 2.542 122.427 119.914 -0.047 0.000 2.465 382 V HA 0.629 4.743 4.120 -0.010 0.000 0.279 382 V C 1.296 177.396 176.094 0.010 0.000 1.045 382 V CA 0.021 62.291 62.300 -0.051 0.000 0.938 382 V CB 0.985 32.763 31.823 -0.075 0.000 0.986 382 V HN 1.036 nan 8.190 nan 0.000 0.467 383 G N 2.853 111.622 108.800 -0.051 0.000 2.582 383 G HA2 0.540 4.494 3.960 -0.010 0.000 0.232 383 G HA3 0.540 4.494 3.960 -0.010 0.000 0.232 383 G C 0.090 175.007 174.900 0.029 0.000 1.458 383 G CA -0.107 44.943 45.100 -0.082 0.000 1.062 383 G HN 1.057 nan 8.290 nan 0.000 0.566 384 A N 0.707 123.531 122.820 0.007 0.000 2.404 384 A HA 0.531 4.844 4.320 -0.010 0.000 0.273 384 A C -1.032 176.395 177.584 -0.262 0.000 1.144 384 A CA -1.028 51.001 52.037 -0.013 0.000 0.806 384 A CB 0.670 19.810 19.000 0.234 0.000 1.080 384 A HN 0.387 nan 8.150 nan 0.000 0.509 385 P HA 0.039 nan 4.420 nan 0.000 0.241 385 P C -0.368 176.650 177.300 -0.469 0.000 1.191 385 P CA 0.551 63.347 63.100 -0.507 0.000 0.771 385 P CB -0.152 31.244 31.700 -0.506 0.000 0.929 386 F N 0.253 120.193 119.950 -0.017 0.000 2.436 386 F HA 0.603 5.124 4.527 -0.009 0.000 0.340 386 F C 0.488 176.149 175.800 -0.232 0.000 1.113 386 F CA -1.585 56.316 58.000 -0.164 0.000 1.022 386 F CB 0.897 39.779 39.000 -0.197 0.000 1.128 386 F HN -0.429 nan 8.300 nan 0.000 0.466 387 K N 3.719 123.999 120.400 -0.200 0.000 2.323 387 K HA 0.531 4.845 4.320 -0.010 0.000 0.259 387 K C -1.493 174.912 176.600 -0.325 0.000 0.947 387 K CA -0.523 55.661 56.287 -0.171 0.000 0.819 387 K CB 1.966 34.397 32.500 -0.115 0.000 1.109 387 K HN 0.529 nan 8.250 nan 0.000 0.429 388 F N 0.089 119.934 119.950 -0.175 0.000 2.522 388 F HA 0.156 4.677 4.527 -0.010 0.000 0.324 388 F C 1.769 177.497 175.800 -0.120 0.000 1.077 388 F CA -0.729 57.192 58.000 -0.131 0.000 0.944 388 F CB 1.742 40.645 39.000 -0.162 0.000 1.175 388 F HN 0.541 nan 8.300 nan 0.000 0.468 389 S N 0.075 115.862 115.700 0.144 0.000 2.428 389 S HA -0.023 4.441 4.470 -0.010 0.000 0.230 389 S C 1.784 176.445 174.600 0.102 0.000 1.014 389 S CA 0.852 59.102 58.200 0.083 0.000 0.957 389 S CB -0.563 62.678 63.200 0.067 0.000 0.784 389 S HN 0.852 nan 8.310 nan 0.000 0.499 390 G N 0.434 109.342 108.800 0.180 0.000 2.744 390 G HA2 0.452 4.406 3.960 -0.010 0.000 0.211 390 G HA3 0.452 4.406 3.960 -0.010 0.000 0.211 390 G C 0.168 175.223 174.900 0.258 0.000 1.146 390 G CA 0.180 45.395 45.100 0.193 0.000 0.787 390 G HN 0.687 nan 8.290 nan 0.000 0.534 391 F N -2.080 117.896 119.950 0.043 0.000 2.741 391 F HA 0.794 5.315 4.527 -0.010 0.000 0.313 391 F C -1.561 174.265 175.800 0.043 0.000 1.153 391 F CA -1.661 56.341 58.000 0.005 0.000 0.931 391 F CB 1.486 40.446 39.000 -0.067 0.000 1.335 391 F HN -0.141 nan 8.300 nan 0.000 0.460 392 Q N 1.981 121.752 119.800 -0.049 0.000 2.347 392 Q HA 0.610 4.944 4.340 -0.010 0.000 0.271 392 Q C -2.834 173.236 176.000 0.117 0.000 1.064 392 Q CA -2.212 53.511 55.803 -0.133 0.000 0.800 392 Q CB 2.693 31.401 28.738 -0.050 0.000 1.304 392 Q HN 0.412 nan 8.270 nan 0.000 0.438 393 P HA 0.055 nan 4.420 nan 0.000 0.269 393 P C -1.163 176.132 177.300 -0.008 0.000 1.209 393 P CA 0.027 63.199 63.100 0.119 0.000 0.776 393 P CB 0.534 32.235 31.700 0.001 0.000 0.876 394 E N 1.977 122.172 120.200 -0.007 0.000 2.207 394 E HA 0.321 4.665 4.350 -0.010 0.000 0.250 394 E C -0.437 176.113 176.600 -0.084 0.000 0.890 394 E CA -0.381 55.992 56.400 -0.045 0.000 0.749 394 E CB 0.711 30.411 29.700 -0.001 0.000 1.193 394 E HN 0.379 nan 8.360 nan 0.000 0.423 395 I N 3.054 123.517 120.570 -0.178 0.000 2.352 395 I HA 0.137 4.300 4.170 -0.010 0.000 0.290 395 I C 0.541 176.611 176.117 -0.078 0.000 1.036 395 I CA -0.097 61.073 61.300 -0.218 0.000 1.336 395 I CB 0.883 38.626 38.000 -0.429 0.000 1.407 395 I HN 0.378 nan 8.210 nan 0.000 0.497 396 T N 2.891 117.451 114.554 0.009 0.000 2.887 396 T HA 0.572 4.916 4.350 -0.010 0.000 0.288 396 T C -0.115 174.634 174.700 0.082 0.000 1.021 396 T CA -1.192 60.930 62.100 0.037 0.000 1.000 396 T CB 1.539 70.435 68.868 0.047 0.000 1.034 396 T HN 0.669 nan 8.240 nan 0.000 0.467 397 R N 1.525 122.078 120.500 0.089 0.000 2.784 397 R HA 0.573 4.906 4.340 -0.010 0.000 0.266 397 R C 0.292 176.695 176.300 0.172 0.000 1.044 397 R CA -0.444 55.742 56.100 0.144 0.000 1.151 397 R CB -0.188 30.199 30.300 0.145 0.000 1.037 397 R HN 0.821 nan 8.270 nan 0.000 0.478 398 A N 3.280 126.223 122.820 0.205 0.000 2.445 398 A HA 0.315 4.629 4.320 -0.010 0.000 0.242 398 A C -1.927 175.844 177.584 0.312 0.000 1.075 398 A CA -1.385 50.769 52.037 0.196 0.000 0.777 398 A CB -0.315 18.750 19.000 0.109 0.000 1.013 398 A HN 0.769 nan 8.150 nan 0.000 0.493 399 P HA 0.317 nan 4.420 nan 0.000 0.278 399 P C -0.506 176.984 177.300 0.318 0.000 1.238 399 P CA -0.211 63.112 63.100 0.371 0.000 0.794 399 P CB 0.630 32.575 31.700 0.409 0.000 0.955 400 L N 1.781 123.103 121.223 0.165 0.000 2.464 400 L HA 0.133 4.467 4.340 -0.010 0.000 0.264 400 L C 1.127 178.018 176.870 0.034 0.000 1.199 400 L CA -0.923 53.950 54.840 0.054 0.000 0.818 400 L CB -0.062 42.004 42.059 0.011 0.000 1.102 400 L HN 0.293 nan 8.230 nan 0.000 0.473 401 L N 2.503 123.705 121.223 -0.035 0.000 2.534 401 L HA 0.231 4.565 4.340 -0.010 0.000 0.271 401 L C 1.002 177.875 176.870 0.005 0.000 1.178 401 L CA 1.104 55.928 54.840 -0.026 0.000 0.907 401 L CB 0.028 42.044 42.059 -0.071 0.000 1.164 401 L HN 0.771 nan 8.230 nan 0.000 0.482 402 G N 2.916 111.737 108.800 0.036 0.000 2.168 402 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.257 402 G HA3 -0.366 3.588 3.960 -0.010 0.000 0.257 402 G C 0.912 175.818 174.900 0.011 0.000 0.997 402 G CA 0.745 45.868 45.100 0.039 0.000 0.708 402 G HN 0.814 nan 8.290 nan 0.000 0.520 403 E N -0.707 119.470 120.200 -0.038 0.000 2.160 403 E HA -0.171 4.173 4.350 -0.010 0.000 0.195 403 E C 1.555 177.928 176.600 -0.380 0.000 0.991 403 E CA 1.467 57.725 56.400 -0.238 0.000 0.810 403 E CB -0.040 29.437 29.700 -0.371 0.000 0.742 403 E HN 0.842 nan 8.360 nan 0.000 0.466 404 H N -1.648 117.452 119.070 0.049 0.000 2.528 404 H HA 0.205 4.755 4.556 -0.011 0.000 0.282 404 H C 1.321 176.673 175.328 0.040 0.000 1.097 404 H CA 0.224 56.297 56.048 0.043 0.000 1.121 404 H CB 0.755 30.540 29.762 0.037 0.000 1.590 404 H HN -0.003 nan 8.280 nan 0.000 0.553 405 T N 0.610 115.230 114.554 0.110 0.000 2.607 405 T HA -0.188 4.156 4.350 -0.010 0.000 0.267 405 T C 1.366 176.124 174.700 0.097 0.000 1.049 405 T CA 2.028 64.181 62.100 0.088 0.000 1.162 405 T CB -0.117 68.794 68.868 0.072 0.000 0.863 405 T HN 0.439 nan 8.240 nan 0.000 0.424 406 D N 0.393 120.865 120.400 0.120 0.000 2.123 406 D HA -0.043 4.591 4.640 -0.010 0.000 0.200 406 D C 2.117 178.466 176.300 0.081 0.000 0.976 406 D CA 0.773 54.842 54.000 0.114 0.000 0.831 406 D CB -0.430 40.431 40.800 0.103 0.000 0.974 406 D HN 0.522 nan 8.370 nan 0.000 0.469 407 E N 0.511 120.762 120.200 0.085 0.000 2.070 407 E HA -0.169 4.175 4.350 -0.010 0.000 0.197 407 E C 1.962 178.604 176.600 0.071 0.000 1.004 407 E CA 1.020 57.471 56.400 0.085 0.000 0.805 407 E CB 0.167 29.945 29.700 0.130 0.000 0.744 407 E HN 0.020 nan 8.360 nan 0.000 0.451 408 V N 0.967 120.926 119.914 0.076 0.000 2.453 408 V HA -0.222 3.892 4.120 -0.010 0.000 0.247 408 V C 2.384 178.498 176.094 0.034 0.000 1.048 408 V CA 1.268 63.596 62.300 0.045 0.000 1.049 408 V CB -0.351 31.496 31.823 0.040 0.000 0.672 408 V HN 0.321 nan 8.190 nan 0.000 0.457 409 L N -0.477 120.771 121.223 0.042 0.000 2.083 409 L HA -0.183 4.151 4.340 -0.010 0.000 0.209 409 L C 2.592 179.484 176.870 0.035 0.000 1.083 409 L CA 1.621 56.483 54.840 0.037 0.000 0.752 409 L CB -0.589 41.498 42.059 0.046 0.000 0.899 409 L HN 0.270 nan 8.230 nan 0.000 0.433 410 K N 0.084 120.508 120.400 0.039 0.000 2.097 410 K HA -0.192 4.122 4.320 -0.010 0.000 0.206 410 K C 1.915 178.530 176.600 0.025 0.000 1.049 410 K CA 1.368 57.674 56.287 0.032 0.000 0.933 410 K CB -0.100 32.420 32.500 0.034 0.000 0.717 410 K HN 0.403 nan 8.250 nan 0.000 0.442 411 E N 0.698 120.912 120.200 0.023 0.000 2.204 411 E HA -0.127 4.217 4.350 -0.010 0.000 0.194 411 E C 1.714 178.321 176.600 0.012 0.000 0.989 411 E CA 0.634 57.043 56.400 0.015 0.000 0.824 411 E CB 0.004 29.711 29.700 0.011 0.000 0.756 411 E HN 0.267 nan 8.360 nan 0.000 0.477 412 L N -0.642 120.590 121.223 0.015 0.000 2.478 412 L HA 0.072 4.405 4.340 -0.010 0.000 0.223 412 L C 1.437 178.317 176.870 0.016 0.000 1.140 412 L CA 0.554 55.402 54.840 0.014 0.000 0.842 412 L CB 0.061 42.130 42.059 0.016 0.000 0.953 412 L HN 0.324 nan 8.230 nan 0.000 0.452 413 G N -0.162 108.648 108.800 0.017 0.000 2.163 413 G HA2 -0.203 3.750 3.960 -0.010 0.000 0.213 413 G HA3 -0.203 3.750 3.960 -0.010 0.000 0.213 413 G C 0.173 175.085 174.900 0.020 0.000 0.991 413 G CA -0.549 44.561 45.100 0.017 0.000 0.653 413 G HN 0.127 nan 8.290 nan 0.000 0.518 414 L N 1.875 123.112 121.223 0.024 0.000 2.380 414 L HA 0.436 4.770 4.340 -0.010 0.000 0.273 414 L C 0.773 177.660 176.870 0.028 0.000 1.138 414 L CA -0.285 54.572 54.840 0.028 0.000 0.832 414 L CB 0.426 42.505 42.059 0.033 0.000 1.124 414 L HN 0.457 nan 8.230 nan 0.000 0.454 415 D N 0.203 120.619 120.400 0.026 0.000 2.383 415 D HA 0.072 4.706 4.640 -0.010 0.000 0.248 415 D C 0.369 176.687 176.300 0.029 0.000 1.170 415 D CA -0.618 53.396 54.000 0.024 0.000 0.977 415 D CB 0.881 41.693 40.800 0.020 0.000 1.120 415 D HN 0.350 nan 8.370 nan 0.000 0.481 416 D N -0.043 120.372 120.400 0.025 0.000 2.182 416 D HA -0.147 4.487 4.640 -0.010 0.000 0.201 416 D C 1.995 178.312 176.300 0.028 0.000 0.986 416 D CA 1.634 55.649 54.000 0.025 0.000 0.847 416 D CB -0.515 40.293 40.800 0.013 0.000 0.942 416 D HN 0.544 nan 8.370 nan 0.000 0.467 417 A N 0.774 123.609 122.820 0.024 0.000 1.898 417 A HA -0.162 4.152 4.320 -0.010 0.000 0.216 417 A C 2.122 179.727 177.584 0.035 0.000 1.181 417 A CA 1.166 53.218 52.037 0.025 0.000 0.620 417 A CB -0.215 18.797 19.000 0.019 0.000 0.819 417 A HN -0.048 nan 8.150 nan 0.000 0.442 418 K N 0.077 120.499 120.400 0.036 0.000 2.025 418 K HA 0.005 4.319 4.320 -0.010 0.000 0.207 418 K C 1.822 178.457 176.600 0.058 0.000 1.049 418 K CA 1.314 57.625 56.287 0.040 0.000 0.933 418 K CB -0.531 31.989 32.500 0.034 0.000 0.714 418 K HN 0.572 nan 8.250 nan 0.000 0.438 419 I N 0.921 121.535 120.570 0.072 0.000 2.208 419 I HA -0.311 3.852 4.170 -0.010 0.000 0.245 419 I C 2.281 178.513 176.117 0.192 0.000 1.097 419 I CA 1.342 62.717 61.300 0.125 0.000 1.363 419 I CB -0.176 37.900 38.000 0.126 0.000 1.051 419 I HN 0.130 nan 8.210 nan 0.000 0.413 420 K N 0.356 120.825 120.400 0.115 0.000 2.103 420 K HA -0.248 4.066 4.320 -0.010 0.000 0.207 420 K C 2.125 178.787 176.600 0.104 0.000 1.048 420 K CA 1.481 57.823 56.287 0.092 0.000 0.930 420 K CB -0.165 32.356 32.500 0.035 0.000 0.716 420 K HN 0.330 nan 8.250 nan 0.000 0.444 421 E N 1.003 121.248 120.200 0.076 0.000 2.051 421 E HA -0.188 4.156 4.350 -0.010 0.000 0.192 421 E C 2.015 178.651 176.600 0.060 0.000 0.991 421 E CA 0.953 57.387 56.400 0.058 0.000 0.799 421 E CB 0.019 29.743 29.700 0.040 0.000 0.748 421 E HN 0.238 nan 8.360 nan 0.000 0.449 422 L N 0.340 121.598 121.223 0.058 0.000 2.046 422 L HA -0.205 4.129 4.340 -0.010 0.000 0.208 422 L C 2.713 179.572 176.870 -0.018 0.000 1.077 422 L CA 1.120 55.966 54.840 0.009 0.000 0.747 422 L CB -0.641 41.405 42.059 -0.021 0.000 0.896 422 L HN 0.269 nan 8.230 nan 0.000 0.432 423 H N -0.368 118.709 119.070 0.013 0.000 2.353 423 H HA -0.102 4.448 4.556 -0.010 0.000 0.300 423 H C 2.280 177.613 175.328 0.008 0.000 1.090 423 H CA 1.520 57.574 56.048 0.010 0.000 1.327 423 H CB 0.113 29.880 29.762 0.008 0.000 1.383 423 H HN 0.380 nan 8.280 nan 0.000 0.508 424 A N 1.047 123.945 122.820 0.131 0.000 1.930 424 A HA -0.150 4.164 4.320 -0.010 0.000 0.217 424 A C 2.281 179.891 177.584 0.044 0.000 1.175 424 A CA 1.403 53.484 52.037 0.072 0.000 0.627 424 A CB -0.296 18.737 19.000 0.055 0.000 0.815 424 A HN 0.243 nan 8.150 nan 0.000 0.443 425 K N -0.767 119.654 120.400 0.034 0.000 2.486 425 K HA -0.023 4.291 4.320 -0.010 0.000 0.194 425 K C -0.176 176.430 176.600 0.009 0.000 1.033 425 K CA 0.532 56.830 56.287 0.018 0.000 1.004 425 K CB -0.051 32.457 32.500 0.015 0.000 0.798 425 K HN 0.553 nan 8.250 nan 0.000 0.495 426 Q N -1.121 118.682 119.800 0.005 0.000 2.502 426 Q HA -0.172 4.162 4.340 -0.010 0.000 0.273 426 Q C 0.543 176.529 176.000 -0.024 0.000 1.127 426 Q CA 0.436 56.234 55.803 -0.008 0.000 0.952 426 Q CB -2.262 26.478 28.738 0.003 0.000 1.333 426 Q HN 0.160 nan 8.270 nan 0.000 0.494 427 V N -1.001 118.890 119.914 -0.038 0.000 2.535 427 V HA -0.030 4.084 4.120 -0.010 0.000 0.246 427 V C 1.198 177.251 176.094 -0.067 0.000 1.045 427 V CA 1.572 63.851 62.300 -0.035 0.000 1.058 427 V CB 0.556 32.366 31.823 -0.021 0.000 0.689 427 V HN 0.438 nan 8.190 nan 0.000 0.461 428 V N 0.000 119.826 119.914 -0.147 0.000 2.409 428 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 428 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 428 V CB 0.000 31.642 31.823 -0.301 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556