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 3gr7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTMLFSPYT IRGLTLKNRI VMSPMCMYSC DTKDGAVRTW HKIHYPARAV DATA SEQUENCE GQVGLIIVEA TGVTPQGRIS ERDLGIWSDD HIAGLRELVG LVKEHGAAIG DATA SEQUENCE IQLAHAGRKS QVPGEIIAPS AVPFDDSSPT PKEMTKADIE ETVQAFQNGA DATA SEQUENCE RRAKEAGFDV IEIHAAHGYL INEFLSPLSN RRQDEYGGSP ENRYRFLGEV DATA SEQUENCE IDAVREVWDG PLFVRISASD YHPDGLTAKD YVPYAKRMKE QGVDLVDVSS DATA SEQUENCE GAIVPARMNV YPGYQVPFAE LIRREADIPT GAVGLITSGW QAEEILQNGR DATA SEQUENCE ADLVFLGREL LRNPYWPYAA ARELGAKISA PVQYERGWRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N 2.465 121.170 118.700 0.010 0.000 2.609 2 N HA 0.335 5.074 4.740 -0.001 0.000 0.234 2 N C -0.899 174.633 175.510 0.037 0.000 1.001 2 N CA 0.227 53.291 53.050 0.023 0.000 0.926 2 N CB 1.210 39.707 38.487 0.017 0.000 1.130 2 N HN 0.434 nan 8.380 nan 0.000 0.510 3 T N -1.368 113.231 114.554 0.073 0.000 2.881 3 T HA 0.289 4.638 4.350 -0.001 0.000 0.278 3 T C 1.399 176.135 174.700 0.059 0.000 0.982 3 T CA -0.623 61.518 62.100 0.068 0.000 0.989 3 T CB 1.422 70.368 68.868 0.130 0.000 1.058 3 T HN 0.314 nan 8.240 nan 0.000 0.529 4 M N 0.410 120.015 119.600 0.009 0.000 2.394 4 M HA 0.154 4.633 4.480 -0.001 0.000 0.266 4 M C 1.810 178.088 176.300 -0.037 0.000 1.098 4 M CA 0.665 55.964 55.300 -0.002 0.000 1.149 4 M CB -0.362 32.223 32.600 -0.024 0.000 1.369 4 M HN 0.666 nan 8.290 nan 0.000 0.450 5 L N 0.171 121.327 121.223 -0.112 0.000 2.079 5 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 5 L C 0.681 177.297 176.870 -0.423 0.000 1.081 5 L CA 1.995 56.654 54.840 -0.303 0.000 0.752 5 L CB -0.480 41.298 42.059 -0.468 0.000 0.896 5 L HN 0.295 nan 8.230 nan 0.000 0.433 6 F N -0.728 119.246 119.950 0.041 0.000 2.750 6 F HA 0.324 4.850 4.527 -0.002 0.000 0.297 6 F C 1.014 176.840 175.800 0.044 0.000 1.138 6 F CA -0.250 57.778 58.000 0.045 0.000 1.346 6 F CB -0.567 38.445 39.000 0.020 0.000 0.965 6 F HN 0.054 nan 8.300 nan 0.000 0.514 7 S N -0.195 115.592 115.700 0.144 0.000 2.541 7 S HA 0.614 5.083 4.470 -0.001 0.000 0.283 7 S C -2.787 171.894 174.600 0.134 0.000 1.196 7 S CA -1.773 56.502 58.200 0.124 0.000 1.062 7 S CB 1.794 65.049 63.200 0.093 0.000 1.009 7 S HN -0.168 nan 8.310 nan 0.000 0.502 8 P HA 0.219 nan 4.420 nan 0.000 0.269 8 P C -1.361 176.066 177.300 0.212 0.000 1.217 8 P CA -0.023 63.164 63.100 0.144 0.000 0.783 8 P CB 0.092 31.850 31.700 0.097 0.000 0.898 9 Y N -0.002 120.333 120.300 0.058 0.000 2.433 9 Y HA 0.398 4.947 4.550 -0.001 0.000 0.337 9 Y C -1.038 174.902 175.900 0.067 0.000 1.026 9 Y CA -0.327 57.809 58.100 0.060 0.000 1.037 9 Y CB 1.400 39.900 38.460 0.067 0.000 1.245 9 Y HN 0.175 nan 8.280 nan 0.000 0.443 10 T N 7.459 121.734 114.554 -0.465 0.000 2.779 10 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 10 T C -0.641 173.826 174.700 -0.388 0.000 0.987 10 T CA -0.406 61.519 62.100 -0.292 0.000 0.966 10 T CB 0.504 69.268 68.868 -0.174 0.000 0.933 10 T HN 0.456 nan 8.240 nan 0.000 0.442 11 I N 3.179 123.668 120.570 -0.134 0.000 2.439 11 I HA 0.415 4.585 4.170 -0.001 0.000 0.283 11 I C 0.454 176.574 176.117 0.004 0.000 1.023 11 I CA -0.900 60.384 61.300 -0.027 0.000 1.100 11 I CB 1.193 39.298 38.000 0.175 0.000 1.238 11 I HN 0.591 nan 8.210 nan 0.000 0.445 12 R N 4.377 124.864 120.500 -0.021 0.000 3.333 12 R HA -0.233 4.107 4.340 -0.001 0.000 0.256 12 R C 1.051 177.324 176.300 -0.044 0.000 1.010 12 R CA 0.639 56.720 56.100 -0.033 0.000 0.680 12 R CB -1.626 28.654 30.300 -0.033 0.000 1.102 12 R HN 1.220 nan 8.270 nan 0.000 0.440 13 G N -0.584 108.189 108.800 -0.045 0.000 2.234 13 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 13 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 13 G C 0.050 174.935 174.900 -0.024 0.000 0.987 13 G CA 0.264 45.340 45.100 -0.040 0.000 0.625 13 G HN 0.352 nan 8.290 nan 0.000 0.532 14 L N 2.892 124.109 121.223 -0.010 0.000 2.325 14 L HA 0.668 5.008 4.340 -0.001 0.000 0.284 14 L C 0.223 177.107 176.870 0.023 0.000 1.089 14 L CA 0.128 54.979 54.840 0.018 0.000 0.836 14 L CB 0.934 43.022 42.059 0.048 0.000 1.184 14 L HN 0.075 nan 8.230 nan 0.000 0.444 15 T N 6.853 121.422 114.554 0.025 0.000 2.743 15 T HA 0.451 4.800 4.350 -0.001 0.000 0.292 15 T C 0.040 174.783 174.700 0.073 0.000 0.972 15 T CA -0.332 61.790 62.100 0.036 0.000 0.967 15 T CB 0.297 69.177 68.868 0.021 0.000 0.926 15 T HN 0.420 nan 8.240 nan 0.000 0.459 16 L N 4.189 125.482 121.223 0.117 0.000 2.326 16 L HA 0.358 4.698 4.340 -0.001 0.000 0.278 16 L C 1.859 178.808 176.870 0.132 0.000 1.092 16 L CA -0.733 54.188 54.840 0.136 0.000 0.810 16 L CB 0.893 43.063 42.059 0.186 0.000 1.153 16 L HN 0.717 nan 8.230 nan 0.000 0.439 17 K N 1.433 121.904 120.400 0.119 0.000 2.280 17 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 17 K C 0.193 176.888 176.600 0.158 0.000 1.047 17 K CA 1.095 57.456 56.287 0.124 0.000 0.942 17 K CB -0.098 32.472 32.500 0.118 0.000 0.739 17 K HN 0.814 nan 8.250 nan 0.000 0.457 18 N N -1.410 117.386 118.700 0.159 0.000 3.364 18 N HA 0.213 4.952 4.740 -0.001 0.000 0.294 18 N C -0.528 175.036 175.510 0.089 0.000 1.562 18 N CA -1.130 52.005 53.050 0.142 0.000 0.862 18 N CB 0.631 39.234 38.487 0.194 0.000 1.691 18 N HN -0.236 nan 8.380 nan 0.000 0.572 19 R N -0.292 120.212 120.500 0.006 0.000 2.359 19 R HA 0.404 4.744 4.340 -0.001 0.000 0.231 19 R C -0.174 176.108 176.300 -0.031 0.000 0.913 19 R CA -0.156 55.926 56.100 -0.031 0.000 1.075 19 R CB -0.816 29.433 30.300 -0.086 0.000 1.087 19 R HN 0.622 nan 8.270 nan 0.000 0.515 20 I N 1.569 122.141 120.570 0.002 0.000 2.352 20 I HA 0.128 4.297 4.170 -0.001 0.000 0.290 20 I C -0.098 175.997 176.117 -0.037 0.000 1.036 20 I CA -0.482 60.834 61.300 0.026 0.000 1.336 20 I CB 1.318 39.412 38.000 0.158 0.000 1.407 20 I HN -0.366 nan 8.210 nan 0.000 0.497 21 V N 7.236 127.048 119.914 -0.171 0.000 2.495 21 V HA 0.322 4.441 4.120 -0.001 0.000 0.298 21 V C 0.057 175.992 176.094 -0.265 0.000 1.031 21 V CA -0.725 61.367 62.300 -0.346 0.000 0.871 21 V CB 1.938 33.180 31.823 -0.968 0.000 0.988 21 V HN 0.723 nan 8.190 nan 0.000 0.432 22 M N 3.863 123.383 119.600 -0.134 0.000 2.156 22 M HA 0.294 4.773 4.480 -0.001 0.000 0.345 22 M C 0.475 176.782 176.300 0.013 0.000 1.398 22 M CA 0.298 55.585 55.300 -0.021 0.000 1.148 22 M CB 0.652 33.294 32.600 0.070 0.000 1.663 22 M HN 0.785 nan 8.290 nan 0.000 0.464 23 S N 7.001 122.754 115.700 0.087 0.000 2.560 23 S HA 0.283 4.752 4.470 -0.001 0.000 0.284 23 S C -2.241 172.492 174.600 0.222 0.000 1.327 23 S CA -1.131 57.214 58.200 0.241 0.000 1.055 23 S CB 0.399 63.771 63.200 0.287 0.000 0.868 23 S HN 0.550 nan 8.310 nan 0.000 0.506 24 P HA 0.076 nan 4.420 nan 0.000 0.262 24 P C -1.018 176.405 177.300 0.206 0.000 1.199 24 P CA 0.482 63.702 63.100 0.200 0.000 0.763 24 P CB 0.068 31.847 31.700 0.131 0.000 0.790 25 M N 3.168 122.903 119.600 0.226 0.000 2.165 25 M HA 0.213 4.692 4.480 -0.001 0.000 0.283 25 M C -0.371 175.992 176.300 0.105 0.000 0.978 25 M CA -0.590 54.815 55.300 0.175 0.000 0.948 25 M CB 1.825 34.536 32.600 0.184 0.000 1.599 25 M HN 0.239 nan 8.290 nan 0.000 0.450 26 C N 3.998 123.292 119.300 -0.010 0.000 2.596 26 C HA 0.067 4.526 4.460 -0.001 0.000 0.414 26 C C 1.724 176.522 174.990 -0.321 0.000 1.396 26 C CA -0.008 58.838 59.018 -0.287 0.000 1.698 26 C CB -0.042 27.304 27.740 -0.656 0.000 2.572 26 C HN 0.846 nan 8.230 nan 0.000 0.604 27 M N 1.584 121.013 119.600 -0.284 0.000 2.367 27 M HA 0.127 4.607 4.480 -0.001 0.000 0.256 27 M C 0.328 176.536 176.300 -0.152 0.000 1.091 27 M CA 0.215 55.403 55.300 -0.187 0.000 1.049 27 M CB -0.497 32.027 32.600 -0.127 0.000 1.406 27 M HN 0.828 nan 8.290 nan 0.000 0.498 28 Y N -0.070 120.204 120.300 -0.043 0.000 3.108 28 Y HA -0.259 4.290 4.550 -0.001 0.000 0.208 28 Y C 0.895 176.712 175.900 -0.138 0.000 1.245 28 Y CA 0.552 58.615 58.100 -0.062 0.000 1.171 28 Y CB -2.966 35.446 38.460 -0.080 0.000 1.331 28 Y HN 0.140 nan 8.280 nan 0.000 0.534 29 S N -1.877 113.802 115.700 -0.036 0.000 2.650 29 S HA 0.119 4.588 4.470 -0.001 0.000 0.240 29 S C 0.420 175.064 174.600 0.074 0.000 1.007 29 S CA -0.031 58.058 58.200 -0.185 0.000 0.984 29 S CB 0.599 63.389 63.200 -0.682 0.000 0.910 29 S HN 0.613 nan 8.310 nan 0.000 0.509 30 C N 5.016 124.424 119.300 0.180 0.000 2.365 30 C HA 0.171 4.630 4.460 -0.001 0.000 0.412 30 C C 1.658 176.713 174.990 0.109 0.000 1.023 30 C CA -0.901 58.229 59.018 0.187 0.000 1.287 30 C CB -1.692 26.131 27.740 0.138 0.000 1.675 30 C HN 0.606 nan 8.230 nan 0.000 0.520 31 D N 2.235 122.686 120.400 0.085 0.000 2.263 31 D HA -0.163 4.476 4.640 -0.001 0.000 0.208 31 D C 1.517 177.853 176.300 0.060 0.000 0.971 31 D CA 1.658 55.689 54.000 0.052 0.000 0.867 31 D CB -0.392 40.428 40.800 0.034 0.000 0.929 31 D HN 0.671 nan 8.370 nan 0.000 0.492 32 T N -1.942 112.658 114.554 0.077 0.000 3.088 32 T HA 0.030 4.379 4.350 -0.001 0.000 0.259 32 T C 0.943 175.695 174.700 0.087 0.000 1.122 32 T CA -0.089 62.056 62.100 0.073 0.000 1.095 32 T CB -0.275 68.637 68.868 0.074 0.000 0.930 32 T HN 0.191 nan 8.240 nan 0.000 0.508 33 K N 1.443 121.902 120.400 0.099 0.000 3.069 33 K HA -0.152 4.167 4.320 -0.001 0.000 0.267 33 K C -0.516 176.191 176.600 0.179 0.000 1.082 33 K CA 1.020 57.379 56.287 0.120 0.000 0.782 33 K CB -1.643 30.910 32.500 0.089 0.000 1.230 33 K HN 0.747 nan 8.250 nan 0.000 0.488 34 D N -1.171 119.343 120.400 0.190 0.000 2.563 34 D HA 0.199 4.838 4.640 -0.001 0.000 0.237 34 D C 0.951 177.391 176.300 0.233 0.000 1.282 34 D CA 0.357 54.526 54.000 0.281 0.000 0.816 34 D CB 0.321 41.229 40.800 0.180 0.000 1.066 34 D HN 0.291 nan 8.370 nan 0.000 0.501 35 G N 0.014 108.874 108.800 0.099 0.000 2.168 35 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.263 35 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.263 35 G C 0.534 175.284 174.900 -0.250 0.000 0.977 35 G CA 0.137 45.092 45.100 -0.242 0.000 0.659 35 G HN 0.872 nan 8.290 nan 0.000 0.533 36 A N -0.135 122.676 122.820 -0.014 0.000 2.354 36 A HA 0.698 5.017 4.320 -0.001 0.000 0.269 36 A C 0.823 178.387 177.584 -0.033 0.000 1.109 36 A CA 0.126 52.179 52.037 0.026 0.000 0.800 36 A CB 0.980 20.015 19.000 0.058 0.000 1.045 36 A HN 1.169 nan 8.150 nan 0.000 0.489 37 V N 4.307 124.184 119.914 -0.061 0.000 2.599 37 V HA 0.119 4.238 4.120 -0.001 0.000 0.300 37 V C 0.599 176.774 176.094 0.135 0.000 1.034 37 V CA 0.256 62.512 62.300 -0.073 0.000 1.115 37 V CB -0.131 31.672 31.823 -0.034 0.000 0.934 37 V HN 0.937 nan 8.190 nan 0.000 0.485 38 R N 2.662 123.412 120.500 0.416 0.000 2.943 38 R HA 0.460 4.799 4.340 -0.001 0.000 0.246 38 R C 1.307 177.811 176.300 0.340 0.000 1.201 38 R CA -0.675 55.642 56.100 0.362 0.000 1.056 38 R CB 0.296 30.803 30.300 0.346 0.000 1.243 38 R HN 0.646 nan 8.270 nan 0.000 0.498 39 T N 1.132 115.819 114.554 0.222 0.000 2.720 39 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 39 T C 1.393 176.193 174.700 0.166 0.000 1.037 39 T CA 1.502 63.702 62.100 0.166 0.000 1.144 39 T CB -0.137 68.806 68.868 0.126 0.000 0.864 39 T HN 0.551 nan 8.240 nan 0.000 0.444 40 W N 2.064 123.356 121.300 -0.013 0.000 2.318 40 W HA -0.267 4.393 4.660 -0.001 0.000 0.313 40 W C 1.887 178.353 176.519 -0.088 0.000 1.221 40 W CA 1.816 59.091 57.345 -0.117 0.000 1.266 40 W CB -0.775 28.517 29.460 -0.281 0.000 1.150 40 W HN 0.524 nan 8.180 nan 0.000 0.496 41 H N 0.274 119.478 119.070 0.223 0.000 2.421 41 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 41 H C 2.124 177.555 175.328 0.171 0.000 1.087 41 H CA 2.240 58.429 56.048 0.234 0.000 1.330 41 H CB -0.360 29.637 29.762 0.392 0.000 1.388 41 H HN 0.112 nan 8.280 nan 0.000 0.526 42 K N -0.019 120.506 120.400 0.208 0.000 2.439 42 K HA -0.020 4.299 4.320 -0.001 0.000 0.197 42 K C 0.989 177.597 176.600 0.013 0.000 1.041 42 K CA 0.553 56.915 56.287 0.124 0.000 0.970 42 K CB 0.451 33.013 32.500 0.104 0.000 0.773 42 K HN 0.283 nan 8.250 nan 0.000 0.479 43 I N -0.591 119.918 120.570 -0.102 0.000 3.039 43 I HA -0.079 4.090 4.170 -0.001 0.000 0.270 43 I C 2.300 178.246 176.117 -0.285 0.000 1.150 43 I CA 1.017 62.202 61.300 -0.192 0.000 1.448 43 I CB -1.115 36.740 38.000 -0.241 0.000 1.197 43 I HN 0.161 nan 8.210 nan 0.000 0.450 44 H N 1.208 119.918 119.070 -0.601 0.000 2.290 44 H HA -0.231 4.324 4.556 -0.001 0.000 0.298 44 H C 2.152 177.249 175.328 -0.385 0.000 1.087 44 H CA 2.452 58.083 56.048 -0.696 0.000 1.291 44 H CB -0.263 28.860 29.762 -1.066 0.000 1.369 44 H HN 0.184 nan 8.280 nan 0.000 0.492 45 Y N -0.332 119.859 120.300 -0.183 0.000 2.206 45 Y HA 0.058 4.608 4.550 -0.001 0.000 0.292 45 Y C -0.539 175.290 175.900 -0.117 0.000 1.123 45 Y CA 0.656 58.664 58.100 -0.153 0.000 1.142 45 Y CB -1.333 37.152 38.460 0.041 0.000 1.006 45 Y HN 0.376 nan 8.280 nan 0.000 0.518 46 P HA -0.125 nan 4.420 nan 0.000 0.222 46 P C 1.253 178.499 177.300 -0.090 0.000 1.147 46 P CA 1.872 64.952 63.100 -0.033 0.000 0.790 46 P CB -0.101 31.535 31.700 -0.107 0.000 0.780 47 A N -0.074 122.697 122.820 -0.082 0.000 1.933 47 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 47 A C 2.167 179.832 177.584 0.134 0.000 1.175 47 A CA 1.568 53.617 52.037 0.019 0.000 0.628 47 A CB -0.877 18.106 19.000 -0.027 0.000 0.814 47 A HN 0.025 nan 8.150 nan 0.000 0.444 48 R N -0.195 120.339 120.500 0.056 0.000 2.148 48 R HA 0.158 4.498 4.340 -0.001 0.000 0.223 48 R C 2.250 178.625 176.300 0.125 0.000 1.088 48 R CA 1.159 57.332 56.100 0.120 0.000 0.985 48 R CB -0.735 29.601 30.300 0.060 0.000 0.880 48 R HN 0.502 nan 8.270 nan 0.000 0.451 49 A N 0.135 123.006 122.820 0.086 0.000 1.898 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 49 A C 2.173 179.799 177.584 0.071 0.000 1.181 49 A CA 1.474 53.565 52.037 0.090 0.000 0.620 49 A CB -0.598 18.459 19.000 0.096 0.000 0.819 49 A HN 0.097 nan 8.150 nan 0.000 0.442 50 V N 0.075 120.004 119.914 0.025 0.000 2.490 50 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 50 V C 2.637 178.646 176.094 -0.140 0.000 1.061 50 V CA 1.755 64.020 62.300 -0.058 0.000 1.064 50 V CB -1.352 30.444 31.823 -0.044 0.000 0.670 50 V HN 0.619 nan 8.190 nan 0.000 0.461 51 G N -1.180 107.580 108.800 -0.068 0.000 2.708 51 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.210 51 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.210 51 G C 0.749 175.832 174.900 0.304 0.000 1.141 51 G CA 0.462 45.584 45.100 0.036 0.000 0.788 51 G HN 0.495 nan 8.290 nan 0.000 0.531 52 Q N -1.751 118.181 119.800 0.219 0.000 2.504 52 Q HA -0.142 4.197 4.340 -0.001 0.000 0.269 52 Q C 0.258 176.422 176.000 0.272 0.000 0.970 52 Q CA 0.407 56.363 55.803 0.255 0.000 1.064 52 Q CB -2.529 26.432 28.738 0.371 0.000 1.355 52 Q HN 0.356 nan 8.270 nan 0.000 0.557 53 V N 0.216 120.268 119.914 0.231 0.000 2.572 53 V HA 0.278 4.397 4.120 -0.001 0.000 0.291 53 V C 1.927 178.110 176.094 0.149 0.000 1.039 53 V CA 1.203 63.624 62.300 0.201 0.000 1.055 53 V CB 1.375 33.296 31.823 0.163 0.000 0.969 53 V HN 0.490 nan 8.190 nan 0.000 0.482 54 G N 4.365 113.246 108.800 0.134 0.000 2.394 54 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.215 54 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.215 54 G C 0.200 175.147 174.900 0.079 0.000 1.165 54 G CA 0.591 45.758 45.100 0.112 0.000 0.784 54 G HN 0.498 nan 8.290 nan 0.000 0.535 55 L N 0.083 121.332 121.223 0.044 0.000 2.438 55 L HA 0.625 4.964 4.340 -0.001 0.000 0.270 55 L C -1.344 175.521 176.870 -0.010 0.000 0.972 55 L CA -0.921 53.929 54.840 0.016 0.000 0.831 55 L CB 2.036 44.099 42.059 0.007 0.000 1.273 55 L HN 0.019 nan 8.230 nan 0.000 0.405 56 I N 6.389 126.971 120.570 0.019 0.000 2.354 56 I HA 0.374 4.544 4.170 -0.001 0.000 0.286 56 I C -0.554 175.578 176.117 0.025 0.000 1.007 56 I CA -0.549 60.779 61.300 0.047 0.000 1.167 56 I CB 1.364 39.424 38.000 0.099 0.000 1.320 56 I HN 0.406 nan 8.210 nan 0.000 0.458 57 I N 7.325 127.913 120.570 0.031 0.000 2.301 57 I HA 0.195 4.365 4.170 -0.001 0.000 0.292 57 I C 0.453 176.591 176.117 0.036 0.000 1.046 57 I CA -0.467 60.843 61.300 0.017 0.000 1.282 57 I CB 1.062 39.100 38.000 0.062 0.000 1.409 57 I HN 0.163 nan 8.210 nan 0.000 0.484 58 V N 7.032 126.881 119.914 -0.108 0.000 2.763 58 V HA -0.042 4.078 4.120 -0.001 0.000 0.306 58 V C 1.111 177.203 176.094 -0.003 0.000 1.059 58 V CA -0.511 61.661 62.300 -0.214 0.000 1.138 58 V CB 0.245 31.873 31.823 -0.325 0.000 0.940 58 V HN 0.861 nan 8.190 nan 0.000 0.489 59 E N 3.757 124.064 120.200 0.179 0.000 2.485 59 E HA 0.139 4.489 4.350 -0.001 0.000 0.266 59 E C 0.300 176.917 176.600 0.029 0.000 1.137 59 E CA -0.127 56.360 56.400 0.145 0.000 1.010 59 E CB 0.398 30.204 29.700 0.177 0.000 0.986 59 E HN 0.820 nan 8.360 nan 0.000 0.460 60 A N 2.395 125.243 122.820 0.046 0.000 2.563 60 A HA 0.050 4.370 4.320 -0.001 0.000 0.256 60 A C -0.118 177.430 177.584 -0.059 0.000 1.056 60 A CA 0.420 52.477 52.037 0.034 0.000 0.775 60 A CB -0.381 18.674 19.000 0.092 0.000 0.973 60 A HN 0.512 nan 8.150 nan 0.000 0.516 61 T N 3.099 117.593 114.554 -0.101 0.000 2.772 61 T HA 0.505 4.855 4.350 -0.001 0.000 0.288 61 T C 0.728 175.334 174.700 -0.157 0.000 0.994 61 T CA 0.345 62.346 62.100 -0.164 0.000 0.951 61 T CB 1.340 70.064 68.868 -0.239 0.000 0.933 61 T HN 0.996 nan 8.240 nan 0.000 0.447 62 G N 1.593 110.327 108.800 -0.110 0.000 2.313 62 G HA2 0.269 4.228 3.960 -0.001 0.000 0.250 62 G HA3 0.269 4.228 3.960 -0.001 0.000 0.250 62 G C 1.281 176.177 174.900 -0.007 0.000 1.281 62 G CA -0.466 44.595 45.100 -0.066 0.000 0.917 62 G HN 0.779 nan 8.290 nan 0.000 0.501 63 V N 0.713 120.540 119.914 -0.145 0.000 3.306 63 V HA 0.256 4.376 4.120 -0.001 0.000 0.264 63 V C 1.041 177.170 176.094 0.057 0.000 1.149 63 V CA 1.216 63.435 62.300 -0.136 0.000 1.143 63 V CB -1.295 30.232 31.823 -0.493 0.000 0.767 63 V HN 0.921 nan 8.190 nan 0.000 0.476 64 T N -5.327 109.233 114.554 0.009 0.000 2.868 64 T HA 0.569 4.919 4.350 -0.001 0.000 0.306 64 T C -2.443 171.973 174.700 -0.473 0.000 1.224 64 T CA -1.246 60.766 62.100 -0.146 0.000 1.012 64 T CB 1.827 70.621 68.868 -0.123 0.000 1.221 64 T HN -0.067 nan 8.240 nan 0.000 0.499 65 P HA -0.102 nan 4.420 nan 0.000 0.216 65 P C 1.504 178.507 177.300 -0.495 0.000 1.153 65 P CA 1.277 63.736 63.100 -1.067 0.000 0.858 65 P CB 0.091 31.206 31.700 -0.975 0.000 0.789 66 Q N -1.481 118.091 119.800 -0.380 0.000 2.369 66 Q HA 0.008 4.348 4.340 -0.001 0.000 0.206 66 Q C 2.074 177.843 176.000 -0.385 0.000 0.963 66 Q CA 1.077 56.724 55.803 -0.260 0.000 0.894 66 Q CB -0.615 28.041 28.738 -0.138 0.000 0.965 66 Q HN 0.268 nan 8.270 nan 0.000 0.475 67 G N 0.353 108.786 108.800 -0.612 0.000 2.813 67 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.209 67 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.209 67 G C 0.414 174.989 174.900 -0.542 0.000 1.150 67 G CA -0.317 44.107 45.100 -1.127 0.000 0.785 67 G HN 0.102 nan 8.290 nan 0.000 0.535 68 R N -0.432 119.883 120.500 -0.309 0.000 2.641 68 R HA 0.333 4.672 4.340 -0.001 0.000 0.269 68 R C 1.136 177.340 176.300 -0.159 0.000 1.074 68 R CA -0.373 55.627 56.100 -0.167 0.000 1.133 68 R CB 0.979 31.250 30.300 -0.049 0.000 1.029 68 R HN 0.091 nan 8.270 nan 0.000 0.488 69 I N 0.058 120.555 120.570 -0.121 0.000 2.333 69 I HA -0.150 4.019 4.170 -0.001 0.000 0.246 69 I C 0.982 177.124 176.117 0.043 0.000 1.106 69 I CA 0.978 62.250 61.300 -0.046 0.000 1.411 69 I CB -0.059 37.943 38.000 0.003 0.000 1.082 69 I HN 0.622 nan 8.210 nan 0.000 0.420 70 S N -0.985 114.768 115.700 0.088 0.000 2.661 70 S HA 0.317 4.786 4.470 -0.001 0.000 0.285 70 S C 0.207 174.858 174.600 0.086 0.000 1.138 70 S CA -0.810 57.452 58.200 0.103 0.000 0.855 70 S CB 1.603 64.920 63.200 0.194 0.000 1.136 70 S HN 0.130 nan 8.310 nan 0.000 0.484 71 E N 0.042 120.283 120.200 0.069 0.000 2.515 71 E HA 0.007 4.357 4.350 -0.001 0.000 0.201 71 E C 0.869 177.532 176.600 0.104 0.000 1.071 71 E CA 0.420 56.864 56.400 0.073 0.000 0.880 71 E CB -0.089 29.640 29.700 0.048 0.000 0.828 71 E HN 0.452 nan 8.360 nan 0.000 0.540 72 R N 0.840 121.416 120.500 0.127 0.000 2.468 72 R HA 0.093 4.432 4.340 -0.001 0.000 0.280 72 R C -0.368 176.003 176.300 0.118 0.000 0.963 72 R CA -0.225 55.956 56.100 0.134 0.000 1.083 72 R CB 0.443 30.837 30.300 0.157 0.000 1.200 72 R HN 0.010 nan 8.270 nan 0.000 0.541 73 D N 0.462 120.913 120.400 0.086 0.000 2.354 73 D HA 0.096 4.736 4.640 -0.001 0.000 0.247 73 D C 0.036 176.324 176.300 -0.019 0.000 1.138 73 D CA -0.305 53.699 54.000 0.007 0.000 0.958 73 D CB 0.750 41.541 40.800 -0.016 0.000 1.144 73 D HN -0.226 nan 8.370 nan 0.000 0.458 74 L N 0.579 121.745 121.223 -0.095 0.000 2.452 74 L HA 0.446 4.786 4.340 -0.001 0.000 0.267 74 L C 1.031 177.723 176.870 -0.297 0.000 1.188 74 L CA 0.370 55.078 54.840 -0.220 0.000 0.821 74 L CB 0.480 42.393 42.059 -0.242 0.000 1.102 74 L HN 0.442 nan 8.230 nan 0.000 0.470 75 G N 2.351 110.774 108.800 -0.629 0.000 2.574 75 G HA2 0.638 4.598 3.960 -0.001 0.000 0.299 75 G HA3 0.638 4.598 3.960 -0.001 0.000 0.299 75 G C -0.550 173.525 174.900 -1.375 0.000 1.298 75 G CA -0.212 44.275 45.100 -1.021 0.000 0.952 75 G HN 0.603 nan 8.290 nan 0.000 0.477 76 I N 0.535 120.558 120.570 -0.911 0.000 3.554 76 I HA 0.199 4.369 4.170 -0.001 0.000 0.321 76 I C 0.594 176.643 176.117 -0.114 0.000 1.484 76 I CA -0.645 60.364 61.300 -0.486 0.000 0.975 76 I CB 0.130 37.952 38.000 -0.297 0.000 1.528 76 I HN 0.713 nan 8.210 nan 0.000 0.609 77 W N 0.854 122.192 121.300 0.063 0.000 3.180 77 W HA 0.425 5.084 4.660 -0.001 0.000 0.254 77 W C 0.438 177.027 176.519 0.117 0.000 1.318 77 W CA -0.296 57.090 57.345 0.068 0.000 1.608 77 W CB -0.470 29.007 29.460 0.029 0.000 1.124 77 W HN 0.136 nan 8.180 nan 0.000 0.694 78 S N 0.465 116.212 115.700 0.079 0.000 2.541 78 S HA 0.208 4.677 4.470 -0.001 0.000 0.280 78 S C 0.539 175.078 174.600 -0.102 0.000 1.112 78 S CA -0.504 57.661 58.200 -0.059 0.000 0.925 78 S CB 1.220 64.236 63.200 -0.307 0.000 1.067 78 S HN -0.011 nan 8.310 nan 0.000 0.479 79 D N 2.278 122.641 120.400 -0.061 0.000 2.265 79 D HA -0.066 4.573 4.640 -0.001 0.000 0.208 79 D C 0.815 177.056 176.300 -0.099 0.000 0.977 79 D CA 1.074 55.043 54.000 -0.051 0.000 0.871 79 D CB -0.001 40.784 40.800 -0.025 0.000 0.925 79 D HN 0.584 nan 8.370 nan 0.000 0.485 80 D N -0.612 119.671 120.400 -0.195 0.000 2.264 80 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 80 D C 1.538 177.688 176.300 -0.250 0.000 0.966 80 D CA 0.711 54.575 54.000 -0.227 0.000 0.864 80 D CB -0.264 40.372 40.800 -0.273 0.000 0.933 80 D HN 0.490 nan 8.370 nan 0.000 0.499 81 H N -0.399 118.570 119.070 -0.167 0.000 2.495 81 H HA 0.122 4.677 4.556 -0.001 0.000 0.287 81 H C 2.078 177.336 175.328 -0.117 0.000 1.033 81 H CA 0.206 56.138 56.048 -0.193 0.000 1.307 81 H CB 0.253 29.830 29.762 -0.307 0.000 1.401 81 H HN 0.112 nan 8.280 nan 0.000 0.555 82 I N 0.649 121.228 120.570 0.015 0.000 2.208 82 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 82 I C 2.691 178.807 176.117 -0.002 0.000 1.097 82 I CA 1.002 62.310 61.300 0.013 0.000 1.363 82 I CB -0.350 37.652 38.000 0.003 0.000 1.051 82 I HN 0.350 nan 8.210 nan 0.000 0.413 83 A N 1.041 123.851 122.820 -0.016 0.000 1.883 83 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 83 A C 2.462 180.037 177.584 -0.015 0.000 1.186 83 A CA 2.102 54.128 52.037 -0.018 0.000 0.624 83 A CB -1.505 17.482 19.000 -0.021 0.000 0.822 83 A HN 0.466 nan 8.150 nan 0.000 0.444 84 G N -0.375 108.421 108.800 -0.006 0.000 2.418 84 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 84 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 84 G C 1.564 176.458 174.900 -0.010 0.000 1.158 84 G CA 1.018 46.119 45.100 0.001 0.000 0.771 84 G HN 0.430 nan 8.290 nan 0.000 0.545 85 L N -0.114 121.106 121.223 -0.005 0.000 2.093 85 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 85 L C 2.900 179.704 176.870 -0.110 0.000 1.085 85 L CA 1.250 56.092 54.840 0.002 0.000 0.755 85 L CB -0.353 41.781 42.059 0.124 0.000 0.904 85 L HN 0.208 nan 8.230 nan 0.000 0.435 86 R N 0.533 120.981 120.500 -0.086 0.000 2.096 86 R HA -0.222 4.118 4.340 -0.001 0.000 0.235 86 R C 2.191 178.422 176.300 -0.115 0.000 1.127 86 R CA 1.747 57.773 56.100 -0.124 0.000 0.968 86 R CB -0.137 30.122 30.300 -0.068 0.000 0.861 86 R HN 0.380 nan 8.270 nan 0.000 0.440 87 E N 0.497 120.657 120.200 -0.066 0.000 2.077 87 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 87 E C 2.079 178.652 176.600 -0.044 0.000 0.989 87 E CA 0.991 57.367 56.400 -0.041 0.000 0.800 87 E CB -0.076 29.619 29.700 -0.008 0.000 0.746 87 E HN 0.414 nan 8.360 nan 0.000 0.452 88 L N 0.521 121.712 121.223 -0.054 0.000 2.017 88 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 88 L C 2.457 179.250 176.870 -0.128 0.000 1.073 88 L CA 1.206 56.020 54.840 -0.045 0.000 0.745 88 L CB -0.289 41.750 42.059 -0.034 0.000 0.894 88 L HN 0.142 nan 8.230 nan 0.000 0.432 89 V N 0.164 119.908 119.914 -0.283 0.000 2.282 89 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 89 V C 2.662 178.642 176.094 -0.191 0.000 1.057 89 V CA 2.028 64.100 62.300 -0.380 0.000 1.032 89 V CB -1.394 30.076 31.823 -0.589 0.000 0.645 89 V HN 0.668 nan 8.190 nan 0.000 0.447 90 G N -0.363 108.356 108.800 -0.136 0.000 2.446 90 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 90 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 90 G C 1.479 176.361 174.900 -0.030 0.000 1.168 90 G CA 0.979 46.032 45.100 -0.078 0.000 0.771 90 G HN 0.363 nan 8.290 nan 0.000 0.551 91 L N 0.442 121.669 121.223 0.006 0.000 2.046 91 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 91 L C 3.155 180.127 176.870 0.170 0.000 1.077 91 L CA 0.865 55.765 54.840 0.100 0.000 0.747 91 L CB -0.930 41.181 42.059 0.086 0.000 0.896 91 L HN 0.123 nan 8.230 nan 0.000 0.432 92 V N -0.541 119.416 119.914 0.072 0.000 2.270 92 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 92 V C 2.450 178.587 176.094 0.070 0.000 1.043 92 V CA 1.567 63.914 62.300 0.077 0.000 1.014 92 V CB -0.501 31.334 31.823 0.019 0.000 0.645 92 V HN 0.440 nan 8.190 nan 0.000 0.447 93 K N 0.002 120.405 120.400 0.005 0.000 2.097 93 K HA -0.222 4.098 4.320 -0.001 0.000 0.205 93 K C 2.159 178.744 176.600 -0.025 0.000 1.050 93 K CA 1.534 57.814 56.287 -0.012 0.000 0.938 93 K CB -0.232 32.241 32.500 -0.046 0.000 0.718 93 K HN 0.575 nan 8.250 nan 0.000 0.442 94 E N 1.020 121.190 120.200 -0.050 0.000 2.171 94 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 94 E C 0.644 177.084 176.600 -0.267 0.000 0.997 94 E CA 1.336 57.638 56.400 -0.165 0.000 0.810 94 E CB 0.015 29.586 29.700 -0.215 0.000 0.738 94 E HN 0.472 nan 8.360 nan 0.000 0.467 95 H N -1.833 117.214 119.070 -0.040 0.000 2.537 95 H HA 0.300 4.855 4.556 -0.001 0.000 0.295 95 H C 0.729 176.033 175.328 -0.040 0.000 1.054 95 H CA 0.494 56.513 56.048 -0.048 0.000 1.156 95 H CB 1.125 30.865 29.762 -0.037 0.000 1.468 95 H HN 0.353 nan 8.280 nan 0.000 0.551 96 G N -0.476 108.344 108.800 0.032 0.000 2.195 96 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.224 96 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.224 96 G C 0.386 175.312 174.900 0.044 0.000 0.990 96 G CA -0.083 45.030 45.100 0.022 0.000 0.639 96 G HN 0.646 nan 8.290 nan 0.000 0.514 97 A N 0.000 122.854 122.820 0.056 0.000 2.325 97 A HA 0.988 5.308 4.320 -0.001 0.000 0.333 97 A C 0.572 178.181 177.584 0.041 0.000 1.155 97 A CA 0.680 52.753 52.037 0.060 0.000 0.814 97 A CB 1.239 20.284 19.000 0.075 0.000 1.206 97 A HN 1.998 nan 8.150 nan 0.000 0.482 98 A N 1.097 123.945 122.820 0.046 0.000 2.371 98 A HA 0.613 4.933 4.320 -0.001 0.000 0.257 98 A C -0.126 177.478 177.584 0.033 0.000 1.089 98 A CA -0.188 51.872 52.037 0.038 0.000 0.794 98 A CB 0.155 19.187 19.000 0.052 0.000 1.029 98 A HN 1.157 nan 8.150 nan 0.000 0.488 99 I N 0.895 121.484 120.570 0.032 0.000 2.545 99 I HA 0.697 4.867 4.170 -0.001 0.000 0.292 99 I C 0.264 176.476 176.117 0.157 0.000 1.040 99 I CA -0.333 61.001 61.300 0.055 0.000 1.068 99 I CB 2.017 40.003 38.000 -0.023 0.000 1.251 99 I HN 0.740 nan 8.210 nan 0.000 0.424 100 G N 6.650 115.523 108.800 0.122 0.000 2.714 100 G HA2 0.708 4.667 3.960 -0.001 0.000 0.292 100 G HA3 0.708 4.667 3.960 -0.001 0.000 0.292 100 G C -1.899 172.911 174.900 -0.151 0.000 1.308 100 G CA -0.650 44.454 45.100 0.007 0.000 0.964 100 G HN 0.659 nan 8.290 nan 0.000 0.484 101 I N -0.826 119.450 120.570 -0.490 0.000 2.686 101 I HA 0.441 4.610 4.170 -0.001 0.000 0.295 101 I C -0.890 174.999 176.117 -0.381 0.000 1.114 101 I CA -0.860 60.063 61.300 -0.629 0.000 1.038 101 I CB 2.488 39.679 38.000 -1.348 0.000 1.238 101 I HN 0.484 nan 8.210 nan 0.000 0.420 102 Q N 7.529 127.189 119.800 -0.233 0.000 2.430 102 Q HA 0.421 4.760 4.340 -0.001 0.000 0.245 102 Q C -1.479 174.478 176.000 -0.071 0.000 1.021 102 Q CA -0.700 55.044 55.803 -0.099 0.000 0.867 102 Q CB 0.900 29.625 28.738 -0.022 0.000 1.210 102 Q HN 0.637 nan 8.270 nan 0.000 0.487 103 L N 3.120 124.318 121.223 -0.043 0.000 2.462 103 L HA 0.393 4.733 4.340 -0.001 0.000 0.272 103 L C -0.003 176.989 176.870 0.203 0.000 1.166 103 L CA -0.151 54.699 54.840 0.017 0.000 0.880 103 L CB 0.508 42.633 42.059 0.109 0.000 1.142 103 L HN 0.647 nan 8.230 nan 0.000 0.473 104 A N 3.636 126.480 122.820 0.039 0.000 2.515 104 A HA 0.710 5.029 4.320 -0.001 0.000 0.296 104 A C -1.372 176.202 177.584 -0.017 0.000 1.094 104 A CA -0.486 51.613 52.037 0.103 0.000 0.718 104 A CB 1.769 20.795 19.000 0.042 0.000 1.307 104 A HN 0.734 nan 8.150 nan 0.000 0.408 105 H N 1.122 120.175 119.070 -0.027 0.000 3.181 105 H HA 0.517 5.072 4.556 -0.001 0.000 0.331 105 H C 0.506 175.781 175.328 -0.089 0.000 0.988 105 H CA 0.163 56.181 56.048 -0.050 0.000 1.449 105 H CB 1.799 31.619 29.762 0.097 0.000 1.749 105 H HN 0.790 nan 8.280 nan 0.000 0.501 106 A N 3.753 126.462 122.820 -0.186 0.000 2.019 106 A HA 0.142 4.462 4.320 -0.001 0.000 0.219 106 A C 1.726 179.471 177.584 0.269 0.000 1.164 106 A CA 1.568 53.501 52.037 -0.173 0.000 0.644 106 A CB -0.611 18.249 19.000 -0.234 0.000 0.805 106 A HN 1.214 nan 8.150 nan 0.000 0.449 107 G N 0.171 109.214 108.800 0.405 0.000 2.583 107 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.292 107 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.292 107 G C 0.980 175.993 174.900 0.189 0.000 1.203 107 G CA 1.283 46.582 45.100 0.330 0.000 0.987 107 G HN 1.199 nan 8.290 nan 0.000 0.554 108 R N 0.901 121.486 120.500 0.143 0.000 2.316 108 R HA 0.199 4.539 4.340 -0.001 0.000 0.202 108 R C 1.774 178.131 176.300 0.094 0.000 1.029 108 R CA 1.648 57.809 56.100 0.102 0.000 1.018 108 R CB -0.164 30.190 30.300 0.090 0.000 0.888 108 R HN 0.477 nan 8.270 nan 0.000 0.471 109 K N 1.103 121.569 120.400 0.109 0.000 2.374 109 K HA 0.098 4.417 4.320 -0.001 0.000 0.196 109 K C 0.186 176.829 176.600 0.071 0.000 1.023 109 K CA -0.061 56.246 56.287 0.033 0.000 1.103 109 K CB 0.751 33.243 32.500 -0.014 0.000 0.848 109 K HN 0.059 nan 8.250 nan 0.000 0.528 110 S N 1.224 116.962 115.700 0.063 0.000 2.549 110 S HA -0.015 4.454 4.470 -0.001 0.000 0.286 110 S C 0.681 175.284 174.600 0.005 0.000 1.314 110 S CA -0.038 58.167 58.200 0.009 0.000 1.062 110 S CB 0.676 63.857 63.200 -0.032 0.000 0.865 110 S HN 0.243 nan 8.310 nan 0.000 0.498 111 Q N 2.645 122.446 119.800 0.001 0.000 2.219 111 Q HA 0.229 4.569 4.340 -0.001 0.000 0.209 111 Q C -0.399 175.596 176.000 -0.010 0.000 0.854 111 Q CA -0.249 55.553 55.803 -0.001 0.000 0.960 111 Q CB 0.738 29.476 28.738 0.001 0.000 1.116 111 Q HN 0.524 nan 8.270 nan 0.000 0.500 112 V N 3.344 123.245 119.914 -0.022 0.000 2.572 112 V HA 0.100 4.219 4.120 -0.001 0.000 0.291 112 V C -1.939 174.136 176.094 -0.032 0.000 1.039 112 V CA -1.315 60.965 62.300 -0.033 0.000 1.055 112 V CB 0.337 32.121 31.823 -0.064 0.000 0.969 112 V HN 0.126 nan 8.190 nan 0.000 0.482 113 P HA 0.401 nan 4.420 nan 0.000 0.267 113 P C 0.405 177.686 177.300 -0.032 0.000 1.200 113 P CA 1.272 64.358 63.100 -0.024 0.000 0.772 113 P CB 0.348 32.035 31.700 -0.021 0.000 0.855 114 G N 0.865 109.650 108.800 -0.025 0.000 2.549 114 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.404 114 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.404 114 G C -0.750 174.136 174.900 -0.023 0.000 1.292 114 G CA -0.739 44.344 45.100 -0.028 0.000 0.935 114 G HN 0.689 nan 8.290 nan 0.000 0.512 115 E N -0.131 120.055 120.200 -0.024 0.000 2.414 115 E HA 0.390 4.740 4.350 -0.001 0.000 0.263 115 E C 0.709 177.302 176.600 -0.012 0.000 1.000 115 E CA 0.158 56.549 56.400 -0.016 0.000 0.914 115 E CB 0.145 29.834 29.700 -0.017 0.000 0.948 115 E HN 0.829 nan 8.360 nan 0.000 0.444 116 I N 2.265 122.837 120.570 0.003 0.000 2.785 116 I HA 0.549 4.718 4.170 -0.001 0.000 0.302 116 I C -0.373 175.765 176.117 0.035 0.000 1.069 116 I CA -1.276 60.039 61.300 0.025 0.000 1.045 116 I CB 1.701 39.718 38.000 0.029 0.000 1.236 116 I HN 0.450 nan 8.210 nan 0.000 0.429 117 I N 1.757 122.369 120.570 0.070 0.000 2.693 117 I HA 1.024 5.193 4.170 -0.001 0.000 0.303 117 I C -0.463 175.665 176.117 0.018 0.000 1.025 117 I CA -0.624 60.696 61.300 0.033 0.000 1.086 117 I CB 1.926 39.940 38.000 0.024 0.000 1.268 117 I HN 0.916 nan 8.210 nan 0.000 0.440 118 A N 4.271 127.059 122.820 -0.054 0.000 2.599 118 A HA 0.752 5.071 4.320 -0.001 0.000 0.290 118 A C -2.606 174.802 177.584 -0.295 0.000 1.101 118 A CA -1.231 50.729 52.037 -0.129 0.000 0.674 118 A CB 0.988 19.934 19.000 -0.090 0.000 1.277 118 A HN 0.526 nan 8.150 nan 0.000 0.419 119 P HA -0.009 nan 4.420 nan 0.000 0.215 119 P C 0.392 177.437 177.300 -0.425 0.000 1.153 119 P CA 1.552 64.097 63.100 -0.924 0.000 0.853 119 P CB 0.197 31.089 31.700 -1.347 0.000 0.788 120 S N -1.901 113.623 115.700 -0.293 0.000 2.599 120 S HA 0.604 5.073 4.470 -0.001 0.000 0.287 120 S C -0.216 174.317 174.600 -0.113 0.000 1.105 120 S CA -0.567 57.531 58.200 -0.169 0.000 0.899 120 S CB 1.857 64.971 63.200 -0.143 0.000 1.100 120 S HN 0.023 nan 8.310 nan 0.000 0.482 121 A N 1.663 124.437 122.820 -0.077 0.000 3.029 121 A HA 0.480 4.799 4.320 -0.001 0.000 0.251 121 A C -0.232 177.329 177.584 -0.038 0.000 1.749 121 A CA -0.185 51.823 52.037 -0.049 0.000 1.386 121 A CB -0.999 17.978 19.000 -0.038 0.000 1.043 121 A HN 0.520 nan 8.150 nan 0.000 0.638 122 V N 1.845 121.734 119.914 -0.041 0.000 2.409 122 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 122 V C -2.415 173.678 176.094 -0.002 0.000 1.020 122 V CA -1.863 60.419 62.300 -0.030 0.000 0.848 122 V CB 1.725 33.521 31.823 -0.046 0.000 0.990 122 V HN 0.412 nan 8.190 nan 0.000 0.430 123 P HA 0.155 nan 4.420 nan 0.000 0.272 123 P C 0.564 177.911 177.300 0.079 0.000 1.223 123 P CA -0.280 62.852 63.100 0.053 0.000 0.784 123 P CB 0.632 32.354 31.700 0.036 0.000 0.923 124 F N 1.764 121.712 119.950 -0.003 0.000 2.095 124 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 124 F C 0.517 176.317 175.800 -0.000 0.000 1.104 124 F CA 2.004 60.004 58.000 -0.000 0.000 1.232 124 F CB -0.046 38.962 39.000 0.013 0.000 0.987 124 F HN 0.373 nan 8.300 nan 0.000 0.475 125 D N -2.292 118.080 120.400 -0.046 0.000 2.677 125 D HA 0.141 4.780 4.640 -0.001 0.000 0.298 125 D C -0.252 176.040 176.300 -0.014 0.000 1.250 125 D CA -0.393 53.528 54.000 -0.133 0.000 0.888 125 D CB 0.033 40.729 40.800 -0.174 0.000 1.397 125 D HN -0.066 nan 8.370 nan 0.000 0.461 126 D N -0.897 119.488 120.400 -0.025 0.000 2.378 126 D HA -0.019 4.620 4.640 -0.001 0.000 0.222 126 D C 1.083 177.393 176.300 0.017 0.000 0.980 126 D CA 1.089 55.086 54.000 -0.005 0.000 0.907 126 D CB 0.087 40.880 40.800 -0.012 0.000 0.899 126 D HN 0.223 nan 8.370 nan 0.000 0.527 127 S N -0.965 114.757 115.700 0.038 0.000 2.539 127 S HA 0.193 4.662 4.470 -0.001 0.000 0.221 127 S C 0.390 175.031 174.600 0.068 0.000 0.987 127 S CA -0.460 57.769 58.200 0.048 0.000 0.929 127 S CB 0.140 63.372 63.200 0.053 0.000 0.832 127 S HN -0.030 nan 8.310 nan 0.000 0.492 128 S N 2.869 118.623 115.700 0.089 0.000 2.638 128 S HA 0.634 5.103 4.470 -0.001 0.000 0.298 128 S C -2.715 171.924 174.600 0.065 0.000 1.111 128 S CA -1.012 57.249 58.200 0.101 0.000 1.027 128 S CB 1.304 64.614 63.200 0.183 0.000 1.064 128 S HN 0.272 nan 8.310 nan 0.000 0.525 129 P HA 0.203 nan 4.420 nan 0.000 0.271 129 P C -0.748 176.573 177.300 0.036 0.000 1.218 129 P CA -0.235 62.886 63.100 0.034 0.000 0.780 129 P CB 0.133 31.848 31.700 0.025 0.000 0.901 130 T N 5.073 119.640 114.554 0.021 0.000 2.779 130 T HA 0.267 4.617 4.350 -0.001 0.000 0.296 130 T C -1.894 172.812 174.700 0.009 0.000 0.938 130 T CA -0.701 61.407 62.100 0.014 0.000 1.119 130 T CB -0.214 68.656 68.868 0.003 0.000 0.891 130 T HN 0.372 nan 8.240 nan 0.000 0.526 131 P HA 0.251 nan 4.420 nan 0.000 0.276 131 P C -0.433 176.859 177.300 -0.014 0.000 1.252 131 P CA -0.804 62.298 63.100 0.004 0.000 0.802 131 P CB 0.844 32.548 31.700 0.007 0.000 1.035 132 K N 1.324 121.715 120.400 -0.016 0.000 2.249 132 K HA 0.072 4.391 4.320 -0.001 0.000 0.280 132 K C 0.095 176.667 176.600 -0.046 0.000 1.033 132 K CA -0.312 55.959 56.287 -0.026 0.000 0.946 132 K CB 0.444 32.932 32.500 -0.019 0.000 1.005 132 K HN 0.439 nan 8.250 nan 0.000 0.469 133 E N 5.561 125.729 120.200 -0.054 0.000 2.292 133 E HA -0.005 4.344 4.350 -0.001 0.000 0.265 133 E C -0.427 176.132 176.600 -0.069 0.000 1.093 133 E CA -0.191 56.162 56.400 -0.078 0.000 0.922 133 E CB 0.433 30.092 29.700 -0.068 0.000 1.001 133 E HN 0.495 nan 8.360 nan 0.000 0.444 134 M N 3.567 123.113 119.600 -0.089 0.000 2.248 134 M HA 0.010 4.489 4.480 -0.001 0.000 0.345 134 M C 0.731 176.996 176.300 -0.058 0.000 1.243 134 M CA 0.279 55.538 55.300 -0.068 0.000 1.090 134 M CB 0.497 33.055 32.600 -0.070 0.000 1.683 134 M HN 0.552 nan 8.290 nan 0.000 0.450 135 T N -0.412 114.117 114.554 -0.042 0.000 2.847 135 T HA 0.284 4.634 4.350 -0.001 0.000 0.279 135 T C 0.863 175.538 174.700 -0.041 0.000 0.984 135 T CA -0.871 61.213 62.100 -0.027 0.000 0.988 135 T CB 1.074 69.934 68.868 -0.012 0.000 1.040 135 T HN 0.650 nan 8.240 nan 0.000 0.528 136 K N 0.230 120.623 120.400 -0.012 0.000 2.283 136 K HA -0.020 4.300 4.320 -0.001 0.000 0.202 136 K C 2.464 179.063 176.600 -0.002 0.000 1.048 136 K CA 1.004 57.288 56.287 -0.005 0.000 0.948 136 K CB -0.468 32.079 32.500 0.077 0.000 0.742 136 K HN 0.701 nan 8.250 nan 0.000 0.458 137 A N 2.017 124.838 122.820 0.003 0.000 1.873 137 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 137 A C 1.608 179.191 177.584 -0.002 0.000 1.186 137 A CA 1.636 53.678 52.037 0.008 0.000 0.616 137 A CB -0.304 18.701 19.000 0.009 0.000 0.823 137 A HN 0.148 nan 8.150 nan 0.000 0.442 138 D N 0.210 120.600 120.400 -0.018 0.000 2.123 138 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 138 D C 1.876 178.156 176.300 -0.034 0.000 0.992 138 D CA 1.201 55.187 54.000 -0.024 0.000 0.833 138 D CB -0.353 40.424 40.800 -0.038 0.000 0.954 138 D HN 0.529 nan 8.370 nan 0.000 0.455 139 I N 1.172 121.693 120.570 -0.083 0.000 2.113 139 I HA -0.222 3.948 4.170 -0.001 0.000 0.238 139 I C 2.279 178.419 176.117 0.038 0.000 1.070 139 I CA 1.069 62.299 61.300 -0.116 0.000 1.332 139 I CB -0.159 37.627 38.000 -0.356 0.000 1.044 139 I HN -0.099 nan 8.210 nan 0.000 0.402 140 E N 0.414 120.631 120.200 0.028 0.000 2.204 140 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 140 E C 1.870 178.505 176.600 0.058 0.000 0.990 140 E CA 1.002 57.436 56.400 0.056 0.000 0.821 140 E CB -0.193 29.539 29.700 0.053 0.000 0.750 140 E HN 0.469 nan 8.360 nan 0.000 0.477 141 E N 0.380 120.609 120.200 0.049 0.000 2.047 141 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 141 E C 1.878 178.525 176.600 0.079 0.000 0.987 141 E CA 1.763 58.194 56.400 0.051 0.000 0.799 141 E CB -0.113 29.607 29.700 0.033 0.000 0.752 141 E HN 0.077 nan 8.360 nan 0.000 0.449 142 T N -0.085 114.531 114.554 0.103 0.000 2.821 142 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 142 T C 1.871 176.726 174.700 0.258 0.000 1.046 142 T CA 1.183 63.386 62.100 0.172 0.000 1.139 142 T CB -0.252 68.728 68.868 0.187 0.000 0.871 142 T HN 0.002 nan 8.240 nan 0.000 0.454 143 V N 1.528 121.551 119.914 0.183 0.000 2.343 143 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 143 V C 2.665 178.829 176.094 0.116 0.000 1.051 143 V CA 1.749 64.100 62.300 0.085 0.000 1.036 143 V CB -0.650 31.163 31.823 -0.017 0.000 0.654 143 V HN 0.361 nan 8.190 nan 0.000 0.451 144 Q N 0.362 120.217 119.800 0.092 0.000 2.170 144 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 144 Q C 2.107 178.155 176.000 0.080 0.000 0.976 144 Q CA 1.924 57.772 55.803 0.075 0.000 0.858 144 Q CB -0.556 28.216 28.738 0.058 0.000 0.907 144 Q HN 0.610 nan 8.270 nan 0.000 0.433 145 A N -0.708 122.162 122.820 0.083 0.000 1.902 145 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 145 A C 1.859 179.428 177.584 -0.025 0.000 1.181 145 A CA 1.353 53.407 52.037 0.027 0.000 0.623 145 A CB -0.893 18.108 19.000 0.002 0.000 0.818 145 A HN 0.461 nan 8.150 nan 0.000 0.443 146 F N -0.184 119.767 119.950 0.000 0.000 2.146 146 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 146 F C 2.669 178.440 175.800 -0.047 0.000 1.096 146 F CA 1.901 59.878 58.000 -0.039 0.000 1.275 146 F CB -0.345 38.600 39.000 -0.091 0.000 1.008 146 F HN 0.340 nan 8.300 nan 0.000 0.480 147 Q N 0.294 120.184 119.800 0.149 0.000 2.050 147 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 147 Q C 1.943 177.976 176.000 0.054 0.000 0.980 147 Q CA 1.731 57.585 55.803 0.085 0.000 0.840 147 Q CB -0.103 28.675 28.738 0.068 0.000 0.898 147 Q HN 0.300 nan 8.270 nan 0.000 0.424 148 N N -0.040 118.687 118.700 0.045 0.000 2.166 148 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 148 N C 1.642 177.154 175.510 0.002 0.000 1.019 148 N CA 1.342 54.411 53.050 0.031 0.000 0.856 148 N CB -0.777 37.735 38.487 0.041 0.000 0.993 148 N HN 0.395 nan 8.380 nan 0.000 0.426 149 G N 0.517 109.300 108.800 -0.028 0.000 2.440 149 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 149 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 149 G C 1.643 176.477 174.900 -0.109 0.000 1.154 149 G CA 1.198 46.246 45.100 -0.087 0.000 0.767 149 G HN 0.454 nan 8.290 nan 0.000 0.552 150 A N 0.580 123.352 122.820 -0.080 0.000 1.902 150 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 150 A C 2.323 179.866 177.584 -0.070 0.000 1.181 150 A CA 1.856 53.811 52.037 -0.137 0.000 0.623 150 A CB -0.459 18.503 19.000 -0.064 0.000 0.818 150 A HN 0.372 nan 8.150 nan 0.000 0.443 151 R N -0.410 120.095 120.500 0.008 0.000 2.081 151 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 151 R C 2.351 178.672 176.300 0.036 0.000 1.131 151 R CA 1.512 57.643 56.100 0.051 0.000 0.960 151 R CB -0.229 30.103 30.300 0.054 0.000 0.856 151 R HN 0.527 nan 8.270 nan 0.000 0.436 152 R N -0.191 120.313 120.500 0.006 0.000 2.092 152 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 152 R C 2.336 178.654 176.300 0.030 0.000 1.119 152 R CA 1.187 57.294 56.100 0.012 0.000 0.970 152 R CB -0.281 30.017 30.300 -0.005 0.000 0.864 152 R HN 0.245 nan 8.270 nan 0.000 0.440 153 A N 1.705 124.507 122.820 -0.030 0.000 1.902 153 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 153 A C 2.088 179.748 177.584 0.128 0.000 1.181 153 A CA 1.498 53.546 52.037 0.019 0.000 0.623 153 A CB -0.362 18.428 19.000 -0.350 0.000 0.818 153 A HN 0.233 nan 8.150 nan 0.000 0.443 154 K N -0.359 120.072 120.400 0.050 0.000 2.026 154 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 154 K C 1.890 178.588 176.600 0.162 0.000 1.048 154 K CA 1.829 58.238 56.287 0.205 0.000 0.929 154 K CB -0.170 32.518 32.500 0.314 0.000 0.713 154 K HN 0.446 nan 8.250 nan 0.000 0.439 155 E N 0.050 120.314 120.200 0.106 0.000 2.110 155 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 155 E C 1.736 178.363 176.600 0.045 0.000 0.988 155 E CA 1.281 57.722 56.400 0.068 0.000 0.804 155 E CB -0.105 29.624 29.700 0.048 0.000 0.745 155 E HN 0.457 nan 8.360 nan 0.000 0.458 156 A N -0.460 122.397 122.820 0.060 0.000 2.015 156 A HA 0.110 4.429 4.320 -0.001 0.000 0.219 156 A C 1.836 179.357 177.584 -0.106 0.000 1.163 156 A CA 1.378 53.411 52.037 -0.006 0.000 0.646 156 A CB -0.428 18.614 19.000 0.070 0.000 0.806 156 A HN 0.377 nan 8.150 nan 0.000 0.448 157 G N -2.850 105.934 108.800 -0.028 0.000 2.143 157 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.175 157 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.175 157 G C -0.054 174.802 174.900 -0.074 0.000 1.004 157 G CA -0.223 44.849 45.100 -0.046 0.000 0.671 157 G HN 0.256 nan 8.290 nan 0.000 0.512 158 F N 1.340 121.278 119.950 -0.021 0.000 2.553 158 F HA 0.290 4.816 4.527 -0.001 0.000 0.356 158 F C 1.564 177.407 175.800 0.072 0.000 1.142 158 F CA 0.566 58.532 58.000 -0.057 0.000 1.322 158 F CB 0.657 39.539 39.000 -0.196 0.000 1.126 158 F HN 0.016 nan 8.300 nan 0.000 0.599 159 D N 1.033 121.586 120.400 0.254 0.000 2.240 159 D HA 0.058 4.697 4.640 -0.001 0.000 0.206 159 D C -0.004 176.498 176.300 0.337 0.000 0.963 159 D CA 1.038 55.196 54.000 0.264 0.000 0.863 159 D CB 0.480 41.357 40.800 0.128 0.000 0.973 159 D HN 0.067 nan 8.370 nan 0.000 0.501 160 V N 1.305 121.308 119.914 0.149 0.000 2.841 160 V HA 0.397 4.517 4.120 -0.001 0.000 0.310 160 V C -0.407 175.518 176.094 -0.281 0.000 1.090 160 V CA -0.777 61.505 62.300 -0.031 0.000 0.930 160 V CB 3.043 34.665 31.823 -0.335 0.000 1.014 160 V HN -0.122 nan 8.190 nan 0.000 0.425 161 I N 3.030 123.394 120.570 -0.343 0.000 2.433 161 I HA 0.522 4.691 4.170 -0.001 0.000 0.292 161 I C -0.320 175.669 176.117 -0.214 0.000 1.001 161 I CA -0.378 60.644 61.300 -0.465 0.000 1.119 161 I CB 2.041 39.558 38.000 -0.806 0.000 1.289 161 I HN 0.742 nan 8.210 nan 0.000 0.438 162 E N 7.089 127.198 120.200 -0.152 0.000 2.187 162 E HA 0.522 4.872 4.350 -0.001 0.000 0.268 162 E C -1.308 175.313 176.600 0.036 0.000 0.896 162 E CA -0.684 55.736 56.400 0.033 0.000 0.766 162 E CB 1.740 31.506 29.700 0.110 0.000 1.142 162 E HN 0.504 nan 8.360 nan 0.000 0.408 163 I N 4.033 124.644 120.570 0.069 0.000 2.325 163 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 163 I C -0.068 176.123 176.117 0.125 0.000 1.019 163 I CA -0.677 60.663 61.300 0.066 0.000 1.302 163 I CB 0.675 38.636 38.000 -0.065 0.000 1.401 163 I HN 0.527 nan 8.210 nan 0.000 0.485 164 H N 7.176 126.308 119.070 0.103 0.000 3.067 164 H HA 0.354 4.909 4.556 -0.001 0.000 0.265 164 H C 0.189 175.584 175.328 0.113 0.000 1.234 164 H CA -0.584 55.529 56.048 0.109 0.000 1.452 164 H CB 0.918 30.773 29.762 0.155 0.000 1.527 164 H HN 0.685 nan 8.280 nan 0.000 0.486 165 A N 3.793 126.797 122.820 0.306 0.000 2.545 165 A HA 0.607 4.926 4.320 -0.001 0.000 0.277 165 A C 0.710 178.406 177.584 0.185 0.000 1.301 165 A CA 0.303 52.449 52.037 0.181 0.000 0.935 165 A CB -0.023 19.021 19.000 0.073 0.000 1.093 165 A HN 0.655 nan 8.150 nan 0.000 0.519 166 A N -1.449 121.540 122.820 0.282 0.000 2.464 166 A HA 0.662 4.981 4.320 -0.001 0.000 0.268 166 A C 0.329 177.958 177.584 0.075 0.000 1.244 166 A CA -0.238 51.847 52.037 0.079 0.000 0.871 166 A CB -0.039 18.848 19.000 -0.189 0.000 1.400 166 A HN 0.730 nan 8.150 nan 0.000 0.455 167 H N -1.111 118.013 119.070 0.090 0.000 2.690 167 H HA -0.182 4.373 4.556 -0.001 0.000 0.309 167 H C 1.205 176.255 175.328 -0.465 0.000 1.138 167 H CA 1.098 57.071 56.048 -0.126 0.000 1.142 167 H CB -1.551 28.180 29.762 -0.053 0.000 1.410 167 H HN 2.172 nan 8.280 nan 0.000 0.409 168 G N -1.611 107.126 108.800 -0.104 0.000 2.179 168 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.257 168 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.257 168 G C -0.001 174.815 174.900 -0.139 0.000 1.010 168 G CA 0.745 45.795 45.100 -0.083 0.000 0.736 168 G HN 0.539 nan 8.290 nan 0.000 0.513 169 Y N -1.203 119.126 120.300 0.049 0.000 2.378 169 Y HA 0.548 5.097 4.550 -0.001 0.000 0.351 169 Y C 1.811 177.776 175.900 0.108 0.000 1.351 169 Y CA -0.890 57.227 58.100 0.028 0.000 1.616 169 Y CB -0.252 38.145 38.460 -0.104 0.000 1.622 169 Y HN -0.013 nan 8.280 nan 0.000 0.568 170 L N 0.478 121.926 121.223 0.375 0.000 1.978 170 L HA -0.280 4.060 4.340 -0.001 0.000 0.218 170 L C 1.928 179.027 176.870 0.382 0.000 1.075 170 L CA 2.284 57.312 54.840 0.314 0.000 0.767 170 L CB -0.889 41.327 42.059 0.261 0.000 0.890 170 L HN 0.756 nan 8.230 nan 0.000 0.434 171 I N -0.376 120.434 120.570 0.400 0.000 2.226 171 I HA -0.360 3.810 4.170 -0.001 0.000 0.245 171 I C 2.318 178.626 176.117 0.320 0.000 1.100 171 I CA 1.759 63.297 61.300 0.398 0.000 1.374 171 I CB -0.530 37.566 38.000 0.161 0.000 1.057 171 I HN 0.490 nan 8.210 nan 0.000 0.413 172 N N 0.735 119.583 118.700 0.247 0.000 2.223 172 N HA -0.219 4.520 4.740 -0.001 0.000 0.185 172 N C 1.729 177.354 175.510 0.191 0.000 1.016 172 N CA 1.027 54.202 53.050 0.209 0.000 0.863 172 N CB 0.126 38.705 38.487 0.153 0.000 0.983 172 N HN 0.389 nan 8.380 nan 0.000 0.429 173 E N -0.469 119.836 120.200 0.176 0.000 2.106 173 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 173 E C 1.403 178.006 176.600 0.004 0.000 0.984 173 E CA 0.914 57.355 56.400 0.069 0.000 0.806 173 E CB -0.065 29.643 29.700 0.015 0.000 0.750 173 E HN 0.406 nan 8.360 nan 0.000 0.458 174 F N 0.207 120.166 119.950 0.014 0.000 2.234 174 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 174 F C 1.909 177.743 175.800 0.055 0.000 1.087 174 F CA 0.516 58.520 58.000 0.007 0.000 1.340 174 F CB 0.003 39.009 39.000 0.009 0.000 1.031 174 F HN 0.037 nan 8.300 nan 0.000 0.500 175 L N -0.867 120.508 121.223 0.253 0.000 2.056 175 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 175 L C 1.372 178.337 176.870 0.158 0.000 1.078 175 L CA 1.176 56.132 54.840 0.193 0.000 0.749 175 L CB -1.050 41.148 42.059 0.232 0.000 0.901 175 L HN -0.060 nan 8.230 nan 0.000 0.433 176 S N 0.657 116.433 115.700 0.127 0.000 2.489 176 S HA 0.225 4.694 4.470 -0.001 0.000 0.277 176 S C -1.497 173.120 174.600 0.028 0.000 1.230 176 S CA -1.370 56.877 58.200 0.078 0.000 1.053 176 S CB 0.919 64.164 63.200 0.074 0.000 0.955 176 S HN 0.029 nan 8.310 nan 0.000 0.488 177 P HA -0.070 nan 4.420 nan 0.000 0.225 177 P C 1.335 178.611 177.300 -0.041 0.000 1.148 177 P CA 0.408 63.503 63.100 -0.007 0.000 0.779 177 P CB 0.089 31.789 31.700 0.001 0.000 0.780 178 L N 0.521 121.707 121.223 -0.061 0.000 2.131 178 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 178 L C 2.381 179.196 176.870 -0.092 0.000 1.092 178 L CA 2.219 56.989 54.840 -0.116 0.000 0.759 178 L CB -1.485 40.469 42.059 -0.174 0.000 0.903 178 L HN 0.131 nan 8.230 nan 0.000 0.435 179 S N -3.257 112.402 115.700 -0.067 0.000 2.554 179 S HA 0.157 4.626 4.470 -0.001 0.000 0.227 179 S C 0.883 175.410 174.600 -0.123 0.000 1.050 179 S CA -0.372 57.782 58.200 -0.076 0.000 0.927 179 S CB -0.079 63.095 63.200 -0.044 0.000 0.859 179 S HN 0.303 nan 8.310 nan 0.000 0.494 180 N N 2.127 120.757 118.700 -0.116 0.000 2.500 180 N HA 0.308 5.047 4.740 -0.001 0.000 0.236 180 N C -0.117 175.338 175.510 -0.091 0.000 1.022 180 N CA -0.267 52.691 53.050 -0.154 0.000 0.935 180 N CB 0.515 38.926 38.487 -0.127 0.000 1.147 180 N HN 0.057 nan 8.380 nan 0.000 0.512 181 R N 2.379 122.820 120.500 -0.097 0.000 2.546 181 R HA 0.223 4.562 4.340 -0.001 0.000 0.320 181 R C 0.116 176.389 176.300 -0.045 0.000 1.021 181 R CA -0.284 55.782 56.100 -0.058 0.000 1.088 181 R CB -0.101 30.166 30.300 -0.055 0.000 1.278 181 R HN 0.446 nan 8.270 nan 0.000 0.557 182 R N 0.809 121.277 120.500 -0.054 0.000 2.679 182 R HA 0.032 4.371 4.340 -0.001 0.000 0.268 182 R C 0.530 176.841 176.300 0.018 0.000 1.044 182 R CA 0.530 56.620 56.100 -0.017 0.000 1.105 182 R CB 0.431 30.733 30.300 0.004 0.000 0.989 182 R HN 0.122 nan 8.270 nan 0.000 0.447 183 Q N 0.712 120.527 119.800 0.026 0.000 2.155 183 Q HA 0.024 4.363 4.340 -0.001 0.000 0.220 183 Q C -0.667 175.359 176.000 0.042 0.000 0.819 183 Q CA -0.226 55.594 55.803 0.028 0.000 1.032 183 Q CB 0.633 29.380 28.738 0.015 0.000 1.151 183 Q HN 0.608 nan 8.270 nan 0.000 0.487 184 D N -0.660 119.783 120.400 0.072 0.000 2.541 184 D HA -0.056 4.584 4.640 -0.001 0.000 0.276 184 D C 0.793 177.136 176.300 0.071 0.000 1.190 184 D CA -0.431 53.620 54.000 0.084 0.000 1.095 184 D CB 0.078 40.958 40.800 0.134 0.000 1.173 184 D HN 0.103 nan 8.370 nan 0.000 0.604 185 E N -1.575 118.643 120.200 0.031 0.000 2.516 185 E HA -0.120 4.229 4.350 -0.001 0.000 0.199 185 E C 0.483 176.961 176.600 -0.203 0.000 1.069 185 E CA 0.676 57.010 56.400 -0.110 0.000 0.876 185 E CB -0.513 29.061 29.700 -0.210 0.000 0.843 185 E HN 0.412 nan 8.360 nan 0.000 0.530 186 Y N 0.589 120.945 120.300 0.094 0.000 2.467 186 Y HA 0.393 4.943 4.550 -0.001 0.000 0.250 186 Y C 0.930 176.917 175.900 0.145 0.000 1.155 186 Y CA 0.013 58.207 58.100 0.156 0.000 1.249 186 Y CB 1.516 40.123 38.460 0.246 0.000 1.146 186 Y HN 0.143 nan 8.280 nan 0.000 0.524 187 G N -2.482 106.425 108.800 0.179 0.000 2.682 187 G HA2 0.461 4.421 3.960 -0.001 0.000 0.290 187 G HA3 0.461 4.421 3.960 -0.001 0.000 0.290 187 G C 0.342 175.282 174.900 0.066 0.000 1.425 187 G CA -0.330 44.836 45.100 0.110 0.000 0.807 187 G HN 0.269 nan 8.290 nan 0.000 0.482 188 G N -1.438 107.391 108.800 0.048 0.000 2.176 188 G HA2 0.222 4.182 3.960 -0.001 0.000 0.232 188 G HA3 0.222 4.182 3.960 -0.001 0.000 0.232 188 G C 0.457 175.376 174.900 0.033 0.000 0.986 188 G CA 1.148 46.267 45.100 0.032 0.000 0.643 188 G HN 2.496 nan 8.290 nan 0.000 0.522 189 S N -1.917 113.812 115.700 0.049 0.000 2.578 189 S HA 0.714 5.183 4.470 -0.001 0.000 0.272 189 S C -2.149 172.502 174.600 0.085 0.000 1.145 189 S CA -0.184 58.044 58.200 0.048 0.000 0.835 189 S CB 1.814 65.034 63.200 0.034 0.000 1.104 189 S HN -0.086 nan 8.310 nan 0.000 0.458 190 P HA -0.096 nan 4.420 nan 0.000 0.215 190 P C 0.981 178.425 177.300 0.240 0.000 1.157 190 P CA 1.680 64.879 63.100 0.165 0.000 0.874 190 P CB -0.017 31.716 31.700 0.055 0.000 0.790 191 E N -0.852 119.430 120.200 0.136 0.000 2.051 191 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 191 E C 1.859 178.529 176.600 0.117 0.000 0.991 191 E CA 1.205 57.673 56.400 0.113 0.000 0.799 191 E CB -0.959 28.769 29.700 0.047 0.000 0.748 191 E HN 0.233 nan 8.360 nan 0.000 0.449 192 N N 0.401 119.151 118.700 0.084 0.000 2.142 192 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 192 N C 1.504 177.096 175.510 0.136 0.000 1.023 192 N CA 0.866 53.951 53.050 0.059 0.000 0.852 192 N CB -0.108 38.405 38.487 0.042 0.000 0.998 192 N HN 0.082 nan 8.380 nan 0.000 0.424 193 R N -0.792 119.809 120.500 0.169 0.000 2.189 193 R HA -0.081 4.258 4.340 -0.001 0.000 0.223 193 R C 1.458 177.854 176.300 0.159 0.000 1.092 193 R CA 0.639 56.862 56.100 0.206 0.000 0.989 193 R CB -0.196 30.215 30.300 0.184 0.000 0.876 193 R HN 0.369 nan 8.270 nan 0.000 0.457 194 Y N 1.031 121.286 120.300 -0.074 0.000 2.475 194 Y HA -0.010 4.540 4.550 -0.001 0.000 0.289 194 Y C 2.350 178.176 175.900 -0.123 0.000 1.121 194 Y CA 0.593 58.516 58.100 -0.296 0.000 1.257 194 Y CB 0.017 38.161 38.460 -0.526 0.000 1.026 194 Y HN -0.160 nan 8.280 nan 0.000 0.555 195 R N -0.380 120.139 120.500 0.033 0.000 2.112 195 R HA -0.275 4.064 4.340 -0.001 0.000 0.242 195 R C 2.080 178.359 176.300 -0.036 0.000 1.137 195 R CA 2.258 58.350 56.100 -0.013 0.000 0.944 195 R CB -0.893 29.335 30.300 -0.119 0.000 0.857 195 R HN 0.438 nan 8.270 nan 0.000 0.435 196 F N 1.242 121.130 119.950 -0.102 0.000 2.095 196 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 196 F C 2.050 177.594 175.800 -0.427 0.000 1.104 196 F CA 1.587 59.395 58.000 -0.319 0.000 1.232 196 F CB -0.536 37.967 39.000 -0.829 0.000 0.987 196 F HN 0.070 nan 8.300 nan 0.000 0.475 197 L N -0.341 120.543 121.223 -0.565 0.000 2.046 197 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 197 L C 2.524 178.963 176.870 -0.718 0.000 1.077 197 L CA 1.817 56.220 54.840 -0.728 0.000 0.747 197 L CB -1.346 40.245 42.059 -0.779 0.000 0.896 197 L HN 0.350 nan 8.230 nan 0.000 0.432 198 G N -0.736 107.594 108.800 -0.783 0.000 2.440 198 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 198 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 198 G C 1.339 176.089 174.900 -0.250 0.000 1.154 198 G CA 0.748 45.611 45.100 -0.396 0.000 0.767 198 G HN 0.498 nan 8.290 nan 0.000 0.552 199 E N -0.095 119.938 120.200 -0.279 0.000 2.152 199 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 199 E C 2.711 179.139 176.600 -0.288 0.000 0.983 199 E CA 0.598 56.872 56.400 -0.209 0.000 0.818 199 E CB -0.034 29.588 29.700 -0.130 0.000 0.758 199 E HN 0.322 nan 8.360 nan 0.000 0.467 200 V N 1.659 121.270 119.914 -0.504 0.000 2.358 200 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 200 V C 2.254 178.155 176.094 -0.321 0.000 1.047 200 V CA 1.450 63.428 62.300 -0.537 0.000 1.035 200 V CB -0.376 30.876 31.823 -0.951 0.000 0.658 200 V HN 0.248 nan 8.190 nan 0.000 0.452 201 I N 0.086 120.487 120.570 -0.282 0.000 2.163 201 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 201 I C 2.357 178.437 176.117 -0.061 0.000 1.085 201 I CA 1.735 62.953 61.300 -0.136 0.000 1.347 201 I CB -0.542 37.400 38.000 -0.097 0.000 1.044 201 I HN 0.314 nan 8.210 nan 0.000 0.408 202 D N 1.057 121.416 120.400 -0.068 0.000 2.104 202 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 202 D C 2.255 178.549 176.300 -0.011 0.000 0.994 202 D CA 1.706 55.690 54.000 -0.025 0.000 0.830 202 D CB -0.246 40.537 40.800 -0.028 0.000 0.959 202 D HN 0.359 nan 8.370 nan 0.000 0.452 203 A N 0.593 123.392 122.820 -0.035 0.000 1.908 203 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 203 A C 2.567 180.170 177.584 0.032 0.000 1.181 203 A CA 1.361 53.395 52.037 -0.005 0.000 0.627 203 A CB -0.788 18.200 19.000 -0.021 0.000 0.818 203 A HN 0.157 nan 8.150 nan 0.000 0.445 204 V N 0.028 119.958 119.914 0.027 0.000 2.343 204 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 204 V C 2.628 178.817 176.094 0.158 0.000 1.051 204 V CA 1.914 64.264 62.300 0.083 0.000 1.036 204 V CB -0.752 31.105 31.823 0.056 0.000 0.654 204 V HN 0.445 nan 8.190 nan 0.000 0.451 205 R N -0.077 120.495 120.500 0.120 0.000 2.237 205 R HA -0.091 4.248 4.340 -0.001 0.000 0.219 205 R C 2.092 178.443 176.300 0.085 0.000 1.080 205 R CA 0.770 56.941 56.100 0.119 0.000 0.995 205 R CB -0.312 30.031 30.300 0.072 0.000 0.875 205 R HN 0.657 nan 8.270 nan 0.000 0.462 206 E N 0.033 120.277 120.200 0.074 0.000 2.150 206 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 206 E C 1.569 178.213 176.600 0.075 0.000 0.985 206 E CA 1.512 57.946 56.400 0.057 0.000 0.814 206 E CB 0.245 29.972 29.700 0.046 0.000 0.752 206 E HN 0.216 nan 8.360 nan 0.000 0.466 207 V N -3.410 116.576 119.914 0.119 0.000 3.477 207 V HA 0.240 4.359 4.120 -0.001 0.000 0.297 207 V C -0.112 176.133 176.094 0.251 0.000 1.433 207 V CA -0.691 61.695 62.300 0.144 0.000 1.052 207 V CB 0.141 32.041 31.823 0.129 0.000 0.895 207 V HN 0.224 nan 8.190 nan 0.000 0.438 208 W N 2.651 123.958 121.300 0.012 0.000 2.968 208 W HA 0.460 5.119 4.660 -0.001 0.000 0.337 208 W C -1.211 175.316 176.519 0.013 0.000 1.060 208 W CA -0.251 57.102 57.345 0.013 0.000 1.240 208 W CB 2.251 31.718 29.460 0.012 0.000 1.370 208 W HN 0.386 nan 8.180 nan 0.000 0.459 209 D N 2.912 122.923 120.400 -0.648 0.000 2.469 209 D HA 0.134 4.774 4.640 -0.001 0.000 0.215 209 D C 1.059 176.883 176.300 -0.793 0.000 1.154 209 D CA -0.178 53.492 54.000 -0.549 0.000 0.832 209 D CB 1.001 41.624 40.800 -0.294 0.000 1.008 209 D HN 0.347 nan 8.370 nan 0.000 0.506 210 G N 1.643 109.430 108.800 -1.689 0.000 2.563 210 G HA2 0.344 4.303 3.960 -0.001 0.000 0.283 210 G HA3 0.344 4.303 3.960 -0.001 0.000 0.283 210 G C -2.610 172.101 174.900 -0.314 0.000 1.309 210 G CA -1.083 43.348 45.100 -1.115 0.000 1.022 210 G HN -0.136 nan 8.290 nan 0.000 0.501 211 P HA 0.075 nan 4.420 nan 0.000 0.262 211 P C -0.495 177.070 177.300 0.442 0.000 1.182 211 P CA 0.363 63.613 63.100 0.251 0.000 0.761 211 P CB 0.509 32.328 31.700 0.197 0.000 0.795 212 L N 4.878 126.363 121.223 0.438 0.000 2.349 212 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 212 L C -0.998 176.221 176.870 0.582 0.000 0.996 212 L CA -0.747 54.357 54.840 0.440 0.000 0.825 212 L CB 0.654 42.927 42.059 0.357 0.000 1.243 212 L HN 0.188 nan 8.230 nan 0.000 0.412 213 F N 3.588 123.616 119.950 0.131 0.000 2.458 213 F HA 0.572 5.098 4.527 -0.001 0.000 0.330 213 F C 0.164 175.991 175.800 0.046 0.000 1.082 213 F CA -1.096 56.962 58.000 0.097 0.000 0.995 213 F CB 2.126 41.197 39.000 0.118 0.000 1.170 213 F HN -0.026 nan 8.300 nan 0.000 0.478 214 V N 2.904 122.920 119.914 0.171 0.000 2.531 214 V HA 0.475 4.594 4.120 -0.001 0.000 0.301 214 V C -0.413 175.682 176.094 0.002 0.000 1.034 214 V CA -1.011 61.333 62.300 0.074 0.000 0.865 214 V CB 2.031 33.882 31.823 0.047 0.000 0.995 214 V HN 0.648 nan 8.190 nan 0.000 0.424 215 R N 5.235 125.727 120.500 -0.015 0.000 2.255 215 R HA 0.750 5.089 4.340 -0.001 0.000 0.326 215 R C -0.635 175.608 176.300 -0.095 0.000 0.986 215 R CA -0.362 55.672 56.100 -0.110 0.000 0.847 215 R CB 0.941 31.124 30.300 -0.195 0.000 1.111 215 R HN 0.842 nan 8.270 nan 0.000 0.452 216 I N -0.228 120.238 120.570 -0.173 0.000 2.846 216 I HA 0.514 4.683 4.170 -0.001 0.000 0.307 216 I C -0.704 175.221 176.117 -0.319 0.000 1.053 216 I CA -0.873 60.292 61.300 -0.224 0.000 1.050 216 I CB 2.676 40.471 38.000 -0.342 0.000 1.239 216 I HN 0.356 nan 8.210 nan 0.000 0.439 217 S N 3.204 118.709 115.700 -0.326 0.000 2.464 217 S HA 0.438 4.907 4.470 -0.001 0.000 0.313 217 S C 1.077 175.314 174.600 -0.605 0.000 1.078 217 S CA -0.270 57.751 58.200 -0.299 0.000 1.096 217 S CB 1.127 64.284 63.200 -0.071 0.000 1.032 217 S HN 0.808 nan 8.310 nan 0.000 0.498 218 A N 2.836 125.213 122.820 -0.737 0.000 2.076 218 A HA 0.046 4.365 4.320 -0.001 0.000 0.220 218 A C 1.266 178.409 177.584 -0.734 0.000 1.160 218 A CA 0.980 52.464 52.037 -0.921 0.000 0.653 218 A CB 0.018 18.446 19.000 -0.954 0.000 0.801 218 A HN 0.593 nan 8.150 nan 0.000 0.455 219 S N -2.013 113.257 115.700 -0.716 0.000 2.546 219 S HA 0.471 4.940 4.470 -0.001 0.000 0.274 219 S C -0.786 173.554 174.600 -0.433 0.000 1.121 219 S CA -0.648 57.187 58.200 -0.608 0.000 0.887 219 S CB 1.379 64.009 63.200 -0.950 0.000 1.094 219 S HN 0.177 nan 8.310 nan 0.000 0.474 220 D N 1.519 121.791 120.400 -0.213 0.000 2.360 220 D HA 0.157 4.796 4.640 -0.001 0.000 0.210 220 D C -0.395 175.985 176.300 0.134 0.000 1.047 220 D CA 0.398 54.397 54.000 -0.002 0.000 0.854 220 D CB -0.199 40.642 40.800 0.068 0.000 0.936 220 D HN 0.636 nan 8.370 nan 0.000 0.514 221 Y N 0.149 120.524 120.300 0.125 0.000 3.305 221 Y HA -0.294 4.255 4.550 -0.001 0.000 0.212 221 Y C 0.253 176.243 175.900 0.151 0.000 1.248 221 Y CA 0.567 58.747 58.100 0.134 0.000 1.359 221 Y CB -2.413 36.126 38.460 0.132 0.000 1.407 221 Y HN 0.226 nan 8.280 nan 0.000 0.572 222 H N -0.945 118.198 119.070 0.122 0.000 2.894 222 H HA 0.275 4.831 4.556 -0.001 0.000 0.367 222 H C -2.124 173.235 175.328 0.052 0.000 1.144 222 H CA -1.994 54.103 56.048 0.083 0.000 1.180 222 H CB 2.614 32.413 29.762 0.061 0.000 1.758 222 H HN -0.218 nan 8.280 nan 0.000 0.541 223 P HA -0.104 nan 4.420 nan 0.000 0.216 223 P C 0.298 177.675 177.300 0.129 0.000 1.150 223 P CA 1.238 64.328 63.100 -0.017 0.000 0.843 223 P CB 0.428 32.055 31.700 -0.121 0.000 0.787 224 D N -1.365 119.251 120.400 0.359 0.000 2.342 224 D HA 0.165 4.805 4.640 -0.001 0.000 0.221 224 D C 1.212 177.605 176.300 0.154 0.000 1.101 224 D CA 0.266 54.406 54.000 0.233 0.000 0.837 224 D CB 0.055 40.980 40.800 0.208 0.000 0.938 224 D HN 0.126 nan 8.370 nan 0.000 0.508 225 G N -0.092 108.822 108.800 0.190 0.000 2.583 225 G HA2 0.575 4.535 3.960 -0.001 0.000 0.280 225 G HA3 0.575 4.535 3.960 -0.001 0.000 0.280 225 G C -0.114 174.817 174.900 0.051 0.000 1.376 225 G CA -0.622 44.530 45.100 0.086 0.000 1.043 225 G HN 0.045 nan 8.290 nan 0.000 0.538 226 L N 0.264 121.511 121.223 0.039 0.000 2.418 226 L HA 0.465 4.804 4.340 -0.001 0.000 0.265 226 L C 0.961 177.830 176.870 -0.001 0.000 1.143 226 L CA -0.527 54.325 54.840 0.020 0.000 0.809 226 L CB 1.501 43.605 42.059 0.074 0.000 1.124 226 L HN 0.723 nan 8.230 nan 0.000 0.456 227 T N -1.936 112.608 114.554 -0.018 0.000 2.926 227 T HA 0.516 4.865 4.350 -0.001 0.000 0.289 227 T C 0.857 175.543 174.700 -0.023 0.000 1.054 227 T CA -0.203 61.867 62.100 -0.049 0.000 1.015 227 T CB 1.766 70.624 68.868 -0.016 0.000 1.167 227 T HN 0.561 nan 8.240 nan 0.000 0.526 228 A N 0.738 123.500 122.820 -0.096 0.000 1.948 228 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 228 A C 2.190 179.800 177.584 0.044 0.000 1.177 228 A CA 1.811 53.811 52.037 -0.062 0.000 0.636 228 A CB -0.973 18.061 19.000 0.057 0.000 0.815 228 A HN 0.905 nan 8.150 nan 0.000 0.449 229 K N -0.395 120.016 120.400 0.020 0.000 2.211 229 K HA -0.112 4.208 4.320 -0.001 0.000 0.203 229 K C 1.242 177.792 176.600 -0.083 0.000 1.050 229 K CA 1.228 57.508 56.287 -0.012 0.000 0.945 229 K CB -0.135 32.358 32.500 -0.012 0.000 0.732 229 K HN 0.423 nan 8.250 nan 0.000 0.451 230 D N -0.181 120.141 120.400 -0.129 0.000 2.218 230 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 230 D C 1.199 177.172 176.300 -0.546 0.000 0.976 230 D CA 1.213 55.011 54.000 -0.338 0.000 0.853 230 D CB -0.016 40.568 40.800 -0.359 0.000 0.939 230 D HN 0.289 nan 8.370 nan 0.000 0.481 231 Y N 0.140 120.290 120.300 -0.249 0.000 2.511 231 Y HA -0.001 4.549 4.550 -0.001 0.000 0.279 231 Y C 2.184 178.033 175.900 -0.086 0.000 1.157 231 Y CA -0.114 57.900 58.100 -0.144 0.000 1.300 231 Y CB 0.245 38.684 38.460 -0.035 0.000 1.052 231 Y HN -0.196 nan 8.280 nan 0.000 0.529 232 V N 1.022 120.931 119.914 -0.008 0.000 2.307 232 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 232 V C -0.450 175.625 176.094 -0.033 0.000 1.045 232 V CA 1.843 64.140 62.300 -0.004 0.000 1.024 232 V CB -1.450 30.361 31.823 -0.020 0.000 0.651 232 V HN 0.256 nan 8.190 nan 0.000 0.449 233 P HA -0.136 nan 4.420 nan 0.000 0.217 233 P C 1.441 178.720 177.300 -0.035 0.000 1.150 233 P CA 1.392 64.423 63.100 -0.114 0.000 0.832 233 P CB -0.126 31.450 31.700 -0.206 0.000 0.787 234 Y N 0.053 120.268 120.300 -0.141 0.000 2.224 234 Y HA -0.057 4.492 4.550 -0.001 0.000 0.289 234 Y C 2.566 178.459 175.900 -0.010 0.000 1.146 234 Y CA 0.414 58.423 58.100 -0.151 0.000 1.182 234 Y CB -1.766 36.719 38.460 0.041 0.000 0.983 234 Y HN -0.081 nan 8.280 nan 0.000 0.524 235 A N -0.026 122.919 122.820 0.208 0.000 1.930 235 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 235 A C 2.282 179.913 177.584 0.078 0.000 1.175 235 A CA 1.424 53.547 52.037 0.143 0.000 0.627 235 A CB -0.474 18.592 19.000 0.110 0.000 0.815 235 A HN 0.373 nan 8.150 nan 0.000 0.443 236 K N -0.775 119.649 120.400 0.040 0.000 2.057 236 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 236 K C 2.339 178.941 176.600 0.004 0.000 1.049 236 K CA 1.654 57.948 56.287 0.012 0.000 0.931 236 K CB -0.127 32.366 32.500 -0.011 0.000 0.714 236 K HN 0.391 nan 8.250 nan 0.000 0.440 237 R N 1.139 121.622 120.500 -0.029 0.000 2.066 237 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 237 R C 2.117 178.452 176.300 0.058 0.000 1.131 237 R CA 1.408 57.479 56.100 -0.049 0.000 0.955 237 R CB -0.226 29.912 30.300 -0.269 0.000 0.851 237 R HN 0.087 nan 8.270 nan 0.000 0.432 238 M N 0.524 120.199 119.600 0.126 0.000 2.106 238 M HA -0.247 4.232 4.480 -0.001 0.000 0.259 238 M C 2.330 178.687 176.300 0.096 0.000 1.068 238 M CA 2.008 57.400 55.300 0.154 0.000 1.100 238 M CB -0.346 32.354 32.600 0.166 0.000 1.351 238 M HN 0.177 nan 8.290 nan 0.000 0.404 239 K N 0.668 121.111 120.400 0.072 0.000 2.057 239 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 239 K C 1.588 178.215 176.600 0.045 0.000 1.049 239 K CA 1.647 57.967 56.287 0.054 0.000 0.931 239 K CB -0.030 32.495 32.500 0.041 0.000 0.714 239 K HN 0.409 nan 8.250 nan 0.000 0.440 240 E N 0.206 120.429 120.200 0.038 0.000 2.204 240 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 240 E C 1.811 178.433 176.600 0.037 0.000 0.989 240 E CA 0.926 57.344 56.400 0.029 0.000 0.824 240 E CB 0.118 29.829 29.700 0.018 0.000 0.756 240 E HN 0.427 nan 8.360 nan 0.000 0.477 241 Q N -0.691 119.141 119.800 0.053 0.000 2.403 241 Q HA 0.072 4.412 4.340 -0.001 0.000 0.203 241 Q C 0.785 176.816 176.000 0.052 0.000 0.932 241 Q CA 0.480 56.315 55.803 0.054 0.000 0.945 241 Q CB 0.916 29.696 28.738 0.070 0.000 1.045 241 Q HN 0.375 nan 8.270 nan 0.000 0.511 242 G N 0.625 109.458 108.800 0.055 0.000 2.134 242 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.209 242 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.209 242 G C 0.017 174.968 174.900 0.086 0.000 0.993 242 G CA -0.267 44.868 45.100 0.057 0.000 0.669 242 G HN 0.184 nan 8.290 nan 0.000 0.519 243 V N 1.329 121.299 119.914 0.095 0.000 2.508 243 V HA 0.223 4.343 4.120 -0.001 0.000 0.281 243 V C 1.195 177.362 176.094 0.121 0.000 1.041 243 V CA 0.474 62.848 62.300 0.122 0.000 1.016 243 V CB 1.348 33.236 31.823 0.108 0.000 0.984 243 V HN 0.324 nan 8.190 nan 0.000 0.478 244 D N 3.359 123.863 120.400 0.174 0.000 2.240 244 D HA 0.155 4.795 4.640 -0.001 0.000 0.206 244 D C 0.271 176.633 176.300 0.104 0.000 0.963 244 D CA 0.858 54.957 54.000 0.166 0.000 0.863 244 D CB 0.959 41.910 40.800 0.252 0.000 0.973 244 D HN 0.392 nan 8.370 nan 0.000 0.501 245 L N 0.311 121.550 121.223 0.026 0.000 2.505 245 L HA 0.297 4.637 4.340 -0.001 0.000 0.259 245 L C -1.779 174.948 176.870 -0.238 0.000 0.952 245 L CA -0.643 54.080 54.840 -0.196 0.000 0.840 245 L CB 2.532 44.277 42.059 -0.524 0.000 1.358 245 L HN -0.379 nan 8.230 nan 0.000 0.409 246 V N 2.742 122.538 119.914 -0.197 0.000 2.350 246 V HA 0.274 4.393 4.120 -0.001 0.000 0.276 246 V C -0.460 175.467 176.094 -0.279 0.000 1.028 246 V CA -0.414 61.785 62.300 -0.169 0.000 0.860 246 V CB 1.141 32.912 31.823 -0.086 0.000 0.990 246 V HN 0.669 nan 8.190 nan 0.000 0.453 247 D N 4.895 125.110 120.400 -0.308 0.000 2.374 247 D HA 0.164 4.804 4.640 -0.001 0.000 0.240 247 D C -0.277 175.804 176.300 -0.366 0.000 1.229 247 D CA 0.005 53.726 54.000 -0.465 0.000 0.895 247 D CB 1.188 41.759 40.800 -0.382 0.000 1.046 247 D HN 0.279 nan 8.370 nan 0.000 0.498 248 V N 3.855 123.557 119.914 -0.354 0.000 2.353 248 V HA 0.267 4.386 4.120 -0.001 0.000 0.264 248 V C 0.812 176.785 176.094 -0.202 0.000 1.049 248 V CA -0.345 61.809 62.300 -0.245 0.000 0.896 248 V CB 0.636 32.362 31.823 -0.161 0.000 1.025 248 V HN 0.498 nan 8.190 nan 0.000 0.475 249 S N 3.508 119.098 115.700 -0.184 0.000 2.702 249 S HA 0.924 5.393 4.470 -0.001 0.000 0.272 249 S C -0.087 174.479 174.600 -0.056 0.000 1.068 249 S CA 0.213 58.372 58.200 -0.068 0.000 0.964 249 S CB 1.822 65.036 63.200 0.024 0.000 1.307 249 S HN 1.147 nan 8.310 nan 0.000 0.567 250 S N -1.126 114.628 115.700 0.090 0.000 2.597 250 S HA 0.635 5.104 4.470 -0.001 0.000 0.274 250 S C -0.158 174.626 174.600 0.306 0.000 1.132 250 S CA -0.045 58.195 58.200 0.067 0.000 0.835 250 S CB 0.362 63.595 63.200 0.054 0.000 1.092 250 S HN 2.293 nan 8.310 nan 0.000 0.457 251 G N 0.632 109.585 108.800 0.254 0.000 2.795 251 G HA2 0.406 4.365 3.960 -0.001 0.000 0.664 251 G HA3 0.406 4.365 3.960 -0.001 0.000 0.664 251 G C 0.490 175.556 174.900 0.276 0.000 1.381 251 G CA 0.931 46.277 45.100 0.410 0.000 0.853 251 G HN 2.651 nan 8.290 nan 0.000 0.545 252 A N -2.197 120.777 122.820 0.257 0.000 3.330 252 A HA -0.096 4.223 4.320 -0.001 0.000 0.248 252 A C 1.795 179.513 177.584 0.223 0.000 1.237 252 A CA 1.585 53.740 52.037 0.197 0.000 1.268 252 A CB -1.868 17.173 19.000 0.069 0.000 1.128 252 A HN 2.490 nan 8.150 nan 0.000 0.922 253 I N -0.100 120.597 120.570 0.212 0.000 2.315 253 I HA 0.167 4.336 4.170 -0.001 0.000 0.248 253 I C 0.973 177.251 176.117 0.268 0.000 1.117 253 I CA 2.386 63.802 61.300 0.193 0.000 1.404 253 I CB 0.353 38.424 38.000 0.118 0.000 1.071 253 I HN 1.113 nan 8.210 nan 0.000 0.419 254 V N -3.959 116.066 119.914 0.185 0.000 3.181 254 V HA 0.638 4.757 4.120 -0.001 0.000 0.308 254 V C -2.777 173.262 176.094 -0.091 0.000 1.214 254 V CA -2.095 60.125 62.300 -0.133 0.000 1.053 254 V CB 0.636 32.350 31.823 -0.183 0.000 1.069 254 V HN -0.138 nan 8.190 nan 0.000 0.441 255 P HA 0.587 nan 4.420 nan 0.000 0.267 255 P C -0.520 176.785 177.300 0.009 0.000 1.205 255 P CA 0.608 63.652 63.100 -0.093 0.000 0.765 255 P CB 0.715 32.304 31.700 -0.184 0.000 0.828 256 A N 2.928 125.785 122.820 0.062 0.000 2.605 256 A HA 0.526 4.846 4.320 -0.001 0.000 0.294 256 A C -0.878 176.716 177.584 0.016 0.000 1.062 256 A CA -0.978 51.101 52.037 0.069 0.000 0.682 256 A CB 1.303 20.395 19.000 0.153 0.000 1.278 256 A HN 0.579 nan 8.150 nan 0.000 0.410 257 R N 1.434 121.930 120.500 -0.007 0.000 2.234 257 R HA 0.648 4.987 4.340 -0.001 0.000 0.324 257 R C -0.775 175.447 176.300 -0.130 0.000 1.054 257 R CA -0.170 55.900 56.100 -0.051 0.000 0.912 257 R CB 0.349 30.631 30.300 -0.030 0.000 1.030 257 R HN 0.654 nan 8.270 nan 0.000 0.455 258 M N 2.497 121.972 119.600 -0.209 0.000 2.364 258 M HA 0.188 4.667 4.480 -0.001 0.000 0.334 258 M C -0.339 175.820 176.300 -0.236 0.000 1.107 258 M CA -0.949 54.122 55.300 -0.381 0.000 0.988 258 M CB 2.040 34.323 32.600 -0.527 0.000 1.673 258 M HN 0.520 nan 8.290 nan 0.000 0.441 259 N N 2.544 121.147 118.700 -0.162 0.000 2.415 259 N HA 0.255 4.995 4.740 -0.001 0.000 0.250 259 N C -1.642 173.786 175.510 -0.137 0.000 1.127 259 N CA -0.085 52.944 53.050 -0.035 0.000 0.945 259 N CB 0.474 39.038 38.487 0.128 0.000 1.196 259 N HN 0.431 nan 8.380 nan 0.000 0.499 260 V N 5.515 125.263 119.914 -0.277 0.000 2.439 260 V HA 0.459 4.579 4.120 -0.001 0.000 0.282 260 V C -0.519 175.412 176.094 -0.271 0.000 1.039 260 V CA -0.267 61.650 62.300 -0.639 0.000 0.913 260 V CB -0.177 31.291 31.823 -0.592 0.000 0.983 260 V HN 0.641 nan 8.190 nan 0.000 0.460 261 Y N 3.460 123.587 120.300 -0.288 0.000 2.713 261 Y HA 0.672 5.222 4.550 -0.001 0.000 0.335 261 Y C -3.214 172.743 175.900 0.094 0.000 1.222 261 Y CA -3.499 54.570 58.100 -0.051 0.000 1.061 261 Y CB 0.808 39.264 38.460 -0.006 0.000 1.314 261 Y HN 0.347 nan 8.280 nan 0.000 0.453 262 P HA 0.186 nan 4.420 nan 0.000 0.261 262 P C 0.656 178.119 177.300 0.272 0.000 1.183 262 P CA 2.295 65.541 63.100 0.244 0.000 0.761 262 P CB 0.441 32.267 31.700 0.210 0.000 0.785 263 G N 3.463 112.359 108.800 0.160 0.000 2.225 263 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 263 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 263 G C 0.577 175.458 174.900 -0.030 0.000 1.024 263 G CA 0.524 45.663 45.100 0.064 0.000 0.784 263 G HN 0.660 nan 8.290 nan 0.000 0.507 264 Y N -1.656 118.415 120.300 -0.381 0.000 2.574 264 Y HA 0.248 4.797 4.550 -0.001 0.000 0.294 264 Y C 1.988 177.654 175.900 -0.390 0.000 1.142 264 Y CA 1.479 59.115 58.100 -0.773 0.000 1.314 264 Y CB 0.042 37.658 38.460 -1.407 0.000 0.991 264 Y HN 0.431 nan 8.280 nan 0.000 0.555 265 Q N -0.408 118.931 119.800 -0.769 0.000 2.217 265 Q HA 0.164 4.503 4.340 -0.001 0.000 0.217 265 Q C 1.781 177.579 176.000 -0.336 0.000 0.844 265 Q CA 0.141 55.608 55.803 -0.561 0.000 0.957 265 Q CB 0.671 29.102 28.738 -0.511 0.000 1.127 265 Q HN 0.417 nan 8.270 nan 0.000 0.503 266 V N 1.658 121.406 119.914 -0.275 0.000 2.343 266 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 266 V C -0.864 175.135 176.094 -0.158 0.000 1.051 266 V CA 1.868 64.072 62.300 -0.161 0.000 1.036 266 V CB -1.248 30.522 31.823 -0.089 0.000 0.654 266 V HN 0.240 nan 8.190 nan 0.000 0.451 267 P HA -0.126 nan 4.420 nan 0.000 0.218 267 P C 1.498 178.729 177.300 -0.114 0.000 1.148 267 P CA 1.439 64.420 63.100 -0.198 0.000 0.822 267 P CB -0.121 31.408 31.700 -0.285 0.000 0.784 268 F N 0.141 120.054 119.950 -0.063 0.000 2.146 268 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 268 F C 2.476 178.219 175.800 -0.095 0.000 1.096 268 F CA 0.762 58.712 58.000 -0.085 0.000 1.275 268 F CB -1.838 37.085 39.000 -0.128 0.000 1.008 268 F HN -0.102 nan 8.300 nan 0.000 0.480 269 A N -0.354 122.500 122.820 0.057 0.000 1.902 269 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 269 A C 2.231 179.803 177.584 -0.020 0.000 1.181 269 A CA 1.901 53.923 52.037 -0.025 0.000 0.623 269 A CB -0.875 18.077 19.000 -0.080 0.000 0.818 269 A HN 0.443 nan 8.150 nan 0.000 0.443 270 E N -0.474 119.717 120.200 -0.015 0.000 2.107 270 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 270 E C 1.950 178.555 176.600 0.009 0.000 0.982 270 E CA 0.506 56.899 56.400 -0.012 0.000 0.809 270 E CB -0.154 29.534 29.700 -0.019 0.000 0.756 270 E HN 0.552 nan 8.360 nan 0.000 0.459 271 L N 0.650 121.892 121.223 0.033 0.000 1.971 271 L HA -0.237 4.103 4.340 -0.001 0.000 0.215 271 L C 2.276 179.168 176.870 0.037 0.000 1.072 271 L CA 1.517 56.387 54.840 0.049 0.000 0.758 271 L CB -0.318 41.801 42.059 0.099 0.000 0.889 271 L HN 0.272 nan 8.230 nan 0.000 0.433 272 I N -0.095 120.497 120.570 0.037 0.000 2.226 272 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 272 I C 2.765 178.890 176.117 0.012 0.000 1.100 272 I CA 1.290 62.606 61.300 0.026 0.000 1.374 272 I CB -0.629 37.380 38.000 0.016 0.000 1.057 272 I HN 0.248 nan 8.210 nan 0.000 0.413 273 R N 0.541 121.041 120.500 0.000 0.000 2.083 273 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 273 R C 2.366 178.669 176.300 0.005 0.000 1.137 273 R CA 1.646 57.743 56.100 -0.004 0.000 0.951 273 R CB -0.080 30.210 30.300 -0.016 0.000 0.851 273 R HN 0.284 nan 8.270 nan 0.000 0.434 274 R N -0.648 119.856 120.500 0.007 0.000 2.140 274 R HA 0.029 4.368 4.340 -0.001 0.000 0.213 274 R C 1.986 178.292 176.300 0.009 0.000 1.059 274 R CA 0.633 56.738 56.100 0.008 0.000 1.000 274 R CB 0.129 30.433 30.300 0.006 0.000 0.910 274 R HN 0.222 nan 8.270 nan 0.000 0.455 275 E N 0.590 120.797 120.200 0.011 0.000 2.140 275 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 275 E C 1.547 178.152 176.600 0.008 0.000 0.973 275 E CA 0.916 57.321 56.400 0.009 0.000 0.829 275 E CB 0.211 29.918 29.700 0.011 0.000 0.781 275 E HN 0.242 nan 8.360 nan 0.000 0.466 276 A N 0.897 123.725 122.820 0.014 0.000 2.267 276 A HA 0.011 4.330 4.320 -0.001 0.000 0.213 276 A C 0.317 177.910 177.584 0.016 0.000 1.192 276 A CA 0.626 52.673 52.037 0.016 0.000 0.851 276 A CB 0.014 19.031 19.000 0.028 0.000 0.881 276 A HN 0.155 nan 8.150 nan 0.000 0.494 277 D N -1.274 119.135 120.400 0.015 0.000 2.699 277 D HA -0.166 4.473 4.640 -0.001 0.000 0.239 277 D C -0.368 175.946 176.300 0.022 0.000 1.136 277 D CA 0.996 55.006 54.000 0.017 0.000 0.668 277 D CB -1.500 39.309 40.800 0.015 0.000 1.060 277 D HN 0.538 nan 8.370 nan 0.000 0.429 278 I N -0.636 119.946 120.570 0.021 0.000 2.619 278 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 278 I C -2.344 173.782 176.117 0.015 0.000 1.100 278 I CA -2.604 58.711 61.300 0.025 0.000 1.043 278 I CB 1.925 39.940 38.000 0.024 0.000 1.239 278 I HN -0.218 nan 8.210 nan 0.000 0.420 279 P HA 0.106 nan 4.420 nan 0.000 0.266 279 P C -1.131 176.134 177.300 -0.057 0.000 1.195 279 P CA 0.163 63.278 63.100 0.024 0.000 0.768 279 P CB 0.442 32.214 31.700 0.119 0.000 0.838 280 T N -0.481 114.017 114.554 -0.093 0.000 2.916 280 T HA 0.746 5.096 4.350 -0.001 0.000 0.292 280 T C -0.123 174.466 174.700 -0.184 0.000 1.055 280 T CA -1.009 61.001 62.100 -0.151 0.000 1.009 280 T CB 1.860 70.658 68.868 -0.116 0.000 1.118 280 T HN 0.322 nan 8.240 nan 0.000 0.497 281 G N -0.032 108.596 108.800 -0.287 0.000 2.416 281 G HA2 0.649 4.609 3.960 -0.001 0.000 0.324 281 G HA3 0.649 4.609 3.960 -0.001 0.000 0.324 281 G C -0.424 174.248 174.900 -0.379 0.000 1.194 281 G CA -0.860 44.041 45.100 -0.331 0.000 0.922 281 G HN 1.086 nan 8.290 nan 0.000 0.467 282 A N 1.445 124.160 122.820 -0.174 0.000 2.301 282 A HA 0.792 5.111 4.320 -0.001 0.000 0.312 282 A C -0.461 177.056 177.584 -0.112 0.000 1.182 282 A CA -0.694 51.257 52.037 -0.144 0.000 0.826 282 A CB 1.616 20.573 19.000 -0.071 0.000 1.134 282 A HN 1.544 nan 8.150 nan 0.000 0.501 283 V N 1.244 121.071 119.914 -0.146 0.000 3.087 283 V HA 0.851 4.970 4.120 -0.001 0.000 0.306 283 V C -0.161 175.870 176.094 -0.105 0.000 1.187 283 V CA 0.744 63.003 62.300 -0.069 0.000 0.999 283 V CB 2.154 33.934 31.823 -0.072 0.000 1.049 283 V HN 2.443 nan 8.190 nan 0.000 0.431 284 G N 4.464 113.249 108.800 -0.025 0.000 2.881 284 G HA2 0.325 4.284 3.960 -0.001 0.000 0.597 284 G HA3 0.325 4.284 3.960 -0.001 0.000 0.597 284 G C -0.622 174.353 174.900 0.124 0.000 1.188 284 G CA -0.352 44.758 45.100 0.017 0.000 1.218 284 G HN 1.785 nan 8.290 nan 0.000 0.544 285 L N -0.014 121.299 121.223 0.151 0.000 3.634 285 L HA -0.190 4.149 4.340 -0.001 0.000 0.423 285 L C 0.801 177.719 176.870 0.079 0.000 1.253 285 L CA 0.779 55.690 54.840 0.118 0.000 0.885 285 L CB -1.234 40.919 42.059 0.157 0.000 1.789 285 L HN 0.701 nan 8.230 nan 0.000 0.904 286 I N -0.290 120.298 120.570 0.029 0.000 2.297 286 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 286 I C 1.336 177.415 176.117 -0.064 0.000 1.033 286 I CA 0.510 61.813 61.300 0.006 0.000 1.253 286 I CB 1.065 39.052 38.000 -0.022 0.000 1.396 286 I HN 0.406 nan 8.210 nan 0.000 0.476 287 T N -0.250 114.330 114.554 0.042 0.000 3.009 287 T HA 0.144 4.493 4.350 -0.001 0.000 0.267 287 T C 0.405 175.351 174.700 0.410 0.000 0.942 287 T CA -0.152 61.992 62.100 0.073 0.000 0.883 287 T CB 0.277 69.208 68.868 0.104 0.000 1.192 287 T HN 0.522 nan 8.240 nan 0.000 0.524 288 S N -0.368 115.614 115.700 0.471 0.000 2.548 288 S HA 0.698 5.167 4.470 -0.001 0.000 0.286 288 S C 1.375 176.338 174.600 0.604 0.000 1.098 288 S CA -0.154 58.385 58.200 0.565 0.000 0.930 288 S CB 1.467 64.870 63.200 0.339 0.000 1.070 288 S HN 0.216 nan 8.310 nan 0.000 0.480 289 G N 1.190 110.208 108.800 0.363 0.000 2.422 289 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 289 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 289 G C 1.134 176.183 174.900 0.248 0.000 1.146 289 G CA 0.428 45.645 45.100 0.194 0.000 0.769 289 G HN 0.810 nan 8.290 nan 0.000 0.547 290 W N 1.084 122.432 121.300 0.079 0.000 2.317 290 W HA -0.185 4.476 4.660 0.001 0.000 0.318 290 W C 2.564 179.130 176.519 0.078 0.000 1.227 290 W CA 1.833 59.217 57.345 0.064 0.000 1.269 290 W CB -0.200 29.293 29.460 0.054 0.000 1.155 290 W HN 0.370 nan 8.180 nan 0.000 0.484 291 Q N 0.171 120.157 119.800 0.311 0.000 2.050 291 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 291 Q C 2.327 178.391 176.000 0.107 0.000 0.980 291 Q CA 2.228 58.145 55.803 0.191 0.000 0.840 291 Q CB -0.477 28.389 28.738 0.214 0.000 0.898 291 Q HN 0.171 nan 8.270 nan 0.000 0.424 292 A N 0.481 123.393 122.820 0.153 0.000 1.933 292 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 292 A C 1.851 179.442 177.584 0.011 0.000 1.175 292 A CA 1.723 53.822 52.037 0.104 0.000 0.628 292 A CB -0.600 18.525 19.000 0.208 0.000 0.814 292 A HN 0.521 nan 8.150 nan 0.000 0.444 293 E N 0.108 120.291 120.200 -0.028 0.000 2.106 293 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 293 E C 2.023 178.548 176.600 -0.125 0.000 0.984 293 E CA 1.428 57.766 56.400 -0.103 0.000 0.806 293 E CB -0.200 29.400 29.700 -0.166 0.000 0.750 293 E HN 0.564 nan 8.360 nan 0.000 0.458 294 E N 0.534 120.650 120.200 -0.140 0.000 2.077 294 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 294 E C 2.140 178.701 176.600 -0.065 0.000 0.989 294 E CA 1.288 57.617 56.400 -0.120 0.000 0.800 294 E CB -0.254 29.387 29.700 -0.099 0.000 0.746 294 E HN 0.435 nan 8.360 nan 0.000 0.452 295 I N 0.548 121.094 120.570 -0.039 0.000 2.163 295 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 295 I C 2.374 178.465 176.117 -0.043 0.000 1.085 295 I CA 0.608 61.890 61.300 -0.031 0.000 1.347 295 I CB -0.230 37.760 38.000 -0.016 0.000 1.044 295 I HN 0.158 nan 8.210 nan 0.000 0.408 296 L N 0.068 121.260 121.223 -0.051 0.000 1.988 296 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 296 L C 2.597 179.437 176.870 -0.051 0.000 1.071 296 L CA 1.776 56.581 54.840 -0.058 0.000 0.744 296 L CB -1.466 40.554 42.059 -0.065 0.000 0.893 296 L HN 0.279 nan 8.230 nan 0.000 0.433 297 Q N -0.442 119.323 119.800 -0.059 0.000 2.181 297 Q HA -0.156 4.183 4.340 -0.001 0.000 0.205 297 Q C 1.442 177.417 176.000 -0.042 0.000 0.980 297 Q CA 1.021 56.793 55.803 -0.053 0.000 0.862 297 Q CB -0.354 28.338 28.738 -0.075 0.000 0.905 297 Q HN 0.512 nan 8.270 nan 0.000 0.429 298 N N -0.266 118.408 118.700 -0.044 0.000 2.383 298 N HA 0.043 4.783 4.740 -0.001 0.000 0.192 298 N C 0.435 175.930 175.510 -0.025 0.000 1.141 298 N CA 0.755 53.786 53.050 -0.033 0.000 0.851 298 N CB 0.480 38.948 38.487 -0.032 0.000 0.976 298 N HN 0.353 nan 8.380 nan 0.000 0.465 299 G N 1.373 110.157 108.800 -0.027 0.000 2.273 299 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.280 299 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.280 299 G C 1.001 175.885 174.900 -0.025 0.000 1.047 299 G CA 0.279 45.365 45.100 -0.023 0.000 0.869 299 G HN 0.421 nan 8.290 nan 0.000 0.502 300 R N -0.407 120.073 120.500 -0.033 0.000 2.210 300 R HA 0.513 4.852 4.340 -0.001 0.000 0.203 300 R C 1.105 177.377 176.300 -0.046 0.000 1.010 300 R CA 1.188 57.267 56.100 -0.035 0.000 1.008 300 R CB 0.346 30.625 30.300 -0.035 0.000 0.923 300 R HN 1.033 nan 8.270 nan 0.000 0.469 301 A N 0.236 123.023 122.820 -0.055 0.000 2.586 301 A HA 0.320 4.639 4.320 -0.001 0.000 0.291 301 A C -1.301 176.222 177.584 -0.102 0.000 1.062 301 A CA -0.775 51.217 52.037 -0.075 0.000 0.666 301 A CB 1.195 20.150 19.000 -0.075 0.000 1.281 301 A HN 0.010 nan 8.150 nan 0.000 0.421 302 D N -0.706 119.601 120.400 -0.155 0.000 2.380 302 D HA 0.352 4.991 4.640 -0.001 0.000 0.212 302 D C -0.155 175.919 176.300 -0.377 0.000 1.021 302 D CA 0.612 54.428 54.000 -0.307 0.000 0.884 302 D CB 0.359 40.913 40.800 -0.409 0.000 1.001 302 D HN 0.190 nan 8.370 nan 0.000 0.506 303 L N 0.506 121.619 121.223 -0.183 0.000 2.370 303 L HA 0.496 4.836 4.340 -0.001 0.000 0.266 303 L C -0.980 175.968 176.870 0.130 0.000 1.002 303 L CA -1.172 53.646 54.840 -0.036 0.000 0.818 303 L CB 2.356 44.475 42.059 0.100 0.000 1.325 303 L HN -0.255 nan 8.230 nan 0.000 0.418 304 V N 3.223 123.211 119.914 0.123 0.000 2.378 304 V HA 0.445 4.564 4.120 -0.001 0.000 0.288 304 V C -0.867 175.344 176.094 0.196 0.000 1.016 304 V CA -0.478 61.914 62.300 0.153 0.000 0.840 304 V CB 1.344 33.194 31.823 0.045 0.000 0.994 304 V HN 0.395 nan 8.190 nan 0.000 0.431 305 F N 5.940 125.856 119.950 -0.056 0.000 2.405 305 F HA 0.576 5.103 4.527 -0.001 0.000 0.355 305 F C -0.033 175.715 175.800 -0.086 0.000 1.121 305 F CA -0.959 57.018 58.000 -0.038 0.000 1.112 305 F CB 1.269 40.264 39.000 -0.008 0.000 1.126 305 F HN 0.204 nan 8.300 nan 0.000 0.481 306 L N 2.978 124.190 121.223 -0.019 0.000 2.295 306 L HA 0.632 4.971 4.340 -0.001 0.000 0.285 306 L C 0.812 177.661 176.870 -0.035 0.000 1.035 306 L CA 0.149 54.906 54.840 -0.139 0.000 0.806 306 L CB 1.395 43.213 42.059 -0.403 0.000 1.214 306 L HN 0.755 nan 8.230 nan 0.000 0.426 307 G N 1.567 110.359 108.800 -0.013 0.000 2.766 307 G HA2 0.096 4.055 3.960 -0.001 0.000 0.206 307 G HA3 0.096 4.055 3.960 -0.001 0.000 0.206 307 G C 1.098 176.016 174.900 0.030 0.000 2.072 307 G CA -0.193 44.935 45.100 0.048 0.000 0.798 307 G HN 0.527 nan 8.290 nan 0.000 0.703 308 R N 0.349 120.871 120.500 0.038 0.000 2.159 308 R HA -0.015 4.325 4.340 -0.001 0.000 0.237 308 R C 2.269 178.581 176.300 0.021 0.000 1.131 308 R CA 1.383 57.509 56.100 0.044 0.000 0.982 308 R CB -0.183 30.146 30.300 0.047 0.000 0.868 308 R HN 0.469 nan 8.270 nan 0.000 0.453 309 E N 0.672 120.849 120.200 -0.038 0.000 2.153 309 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 309 E C 1.388 177.968 176.600 -0.034 0.000 0.988 309 E CA 1.131 57.488 56.400 -0.071 0.000 0.811 309 E CB -0.107 29.440 29.700 -0.256 0.000 0.746 309 E HN 0.328 nan 8.360 nan 0.000 0.466 310 L N -0.055 121.141 121.223 -0.045 0.000 2.478 310 L HA 0.009 4.349 4.340 -0.001 0.000 0.223 310 L C 1.916 178.827 176.870 0.069 0.000 1.140 310 L CA 0.188 55.047 54.840 0.033 0.000 0.842 310 L CB -0.083 41.987 42.059 0.018 0.000 0.953 310 L HN 0.225 nan 8.230 nan 0.000 0.452 311 L N -1.122 120.147 121.223 0.077 0.000 2.162 311 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 311 L C 2.602 179.525 176.870 0.088 0.000 1.086 311 L CA 0.781 55.685 54.840 0.108 0.000 0.778 311 L CB -0.331 41.802 42.059 0.122 0.000 0.928 311 L HN 0.190 nan 8.230 nan 0.000 0.446 312 R N -0.037 120.509 120.500 0.077 0.000 2.090 312 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 312 R C 0.419 176.762 176.300 0.071 0.000 1.110 312 R CA 0.743 56.886 56.100 0.071 0.000 0.973 312 R CB -0.033 30.312 30.300 0.075 0.000 0.869 312 R HN 0.166 nan 8.270 nan 0.000 0.440 313 N N -0.504 118.259 118.700 0.105 0.000 2.571 313 N HA 0.117 4.857 4.740 -0.001 0.000 0.286 313 N C -2.391 173.232 175.510 0.189 0.000 1.138 313 N CA -1.943 51.180 53.050 0.122 0.000 0.859 313 N CB 1.804 40.399 38.487 0.180 0.000 1.414 313 N HN -0.244 nan 8.380 nan 0.000 0.529 314 P HA -0.022 nan 4.420 nan 0.000 0.226 314 P C 0.074 177.702 177.300 0.547 0.000 1.153 314 P CA 0.903 64.154 63.100 0.253 0.000 0.777 314 P CB 0.125 31.926 31.700 0.168 0.000 0.794 315 Y N -2.652 117.766 120.300 0.197 0.000 2.683 315 Y HA 0.188 4.737 4.550 -0.001 0.000 0.297 315 Y C 1.707 177.729 175.900 0.204 0.000 1.147 315 Y CA -1.972 56.261 58.100 0.221 0.000 1.274 315 Y CB -1.456 37.088 38.460 0.140 0.000 1.143 315 Y HN -0.032 nan 8.280 nan 0.000 0.527 316 W N 2.724 124.163 121.300 0.232 0.000 2.305 316 W HA -0.204 4.455 4.660 -0.002 0.000 0.308 316 W C -0.991 175.636 176.519 0.179 0.000 1.226 316 W CA 2.074 59.516 57.345 0.162 0.000 1.253 316 W CB -1.197 28.344 29.460 0.135 0.000 1.146 316 W HN 0.051 nan 8.180 nan 0.000 0.507 317 P HA -0.286 nan 4.420 nan 0.000 0.217 317 P C 1.289 178.639 177.300 0.083 0.000 1.151 317 P CA 2.251 65.516 63.100 0.275 0.000 0.849 317 P CB -0.556 31.439 31.700 0.492 0.000 0.787 318 Y N 0.582 120.761 120.300 -0.202 0.000 2.200 318 Y HA -0.142 4.407 4.550 -0.001 0.000 0.290 318 Y C 2.328 178.027 175.900 -0.334 0.000 1.137 318 Y CA 1.669 59.500 58.100 -0.449 0.000 1.163 318 Y CB -1.026 36.691 38.460 -1.238 0.000 0.988 318 Y HN -0.113 nan 8.280 nan 0.000 0.518 319 A N 0.652 123.192 122.820 -0.465 0.000 1.933 319 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 319 A C 2.416 179.698 177.584 -0.504 0.000 1.175 319 A CA 1.767 53.502 52.037 -0.504 0.000 0.628 319 A CB -1.459 17.354 19.000 -0.312 0.000 0.814 319 A HN 0.627 nan 8.150 nan 0.000 0.444 320 A N -0.061 122.360 122.820 -0.664 0.000 1.902 320 A HA 0.176 4.496 4.320 -0.001 0.000 0.217 320 A C 2.508 180.039 177.584 -0.089 0.000 1.181 320 A CA 2.020 53.730 52.037 -0.545 0.000 0.623 320 A CB -1.020 17.356 19.000 -1.040 0.000 0.818 320 A HN 1.020 nan 8.150 nan 0.000 0.443 321 A N -0.188 122.617 122.820 -0.025 0.000 1.883 321 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 321 A C 2.240 179.781 177.584 -0.072 0.000 1.186 321 A CA 1.558 53.542 52.037 -0.089 0.000 0.624 321 A CB -0.509 18.272 19.000 -0.365 0.000 0.822 321 A HN 0.425 nan 8.150 nan 0.000 0.444 322 R N -0.408 119.971 120.500 -0.201 0.000 2.096 322 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 322 R C 2.105 178.355 176.300 -0.083 0.000 1.139 322 R CA 1.686 57.675 56.100 -0.185 0.000 0.952 322 R CB -0.901 29.144 30.300 -0.426 0.000 0.854 322 R HN 0.820 nan 8.270 nan 0.000 0.436 323 E N 0.579 120.724 120.200 -0.091 0.000 2.160 323 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 323 E C 1.524 178.217 176.600 0.156 0.000 0.991 323 E CA 0.920 57.323 56.400 0.006 0.000 0.810 323 E CB 0.049 29.754 29.700 0.008 0.000 0.742 323 E HN 0.258 nan 8.360 nan 0.000 0.466 324 L N -0.891 120.425 121.223 0.155 0.000 2.607 324 L HA 0.235 4.575 4.340 -0.001 0.000 0.228 324 L C 1.266 178.220 176.870 0.139 0.000 1.123 324 L CA 0.267 55.235 54.840 0.212 0.000 0.890 324 L CB 0.533 42.701 42.059 0.181 0.000 1.103 324 L HN 0.315 nan 8.230 nan 0.000 0.468 325 G N 0.638 109.492 108.800 0.089 0.000 2.168 325 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 325 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 325 G C 0.367 175.273 174.900 0.010 0.000 0.997 325 G CA 0.342 45.476 45.100 0.057 0.000 0.708 325 G HN 0.510 nan 8.290 nan 0.000 0.520 326 A N -0.683 122.121 122.820 -0.027 0.000 2.264 326 A HA 0.833 5.153 4.320 -0.001 0.000 0.304 326 A C 0.323 177.674 177.584 -0.388 0.000 1.100 326 A CA 0.211 52.164 52.037 -0.141 0.000 0.839 326 A CB 1.004 19.956 19.000 -0.079 0.000 1.121 326 A HN 0.674 nan 8.150 nan 0.000 0.496 327 K N 0.789 120.855 120.400 -0.557 0.000 2.397 327 K HA 0.652 4.971 4.320 -0.001 0.000 0.253 327 K C -1.093 174.996 176.600 -0.852 0.000 0.932 327 K CA -0.485 55.136 56.287 -1.111 0.000 0.795 327 K CB 1.025 33.069 32.500 -0.760 0.000 1.159 327 K HN 0.743 nan 8.250 nan 0.000 0.424 328 I N -0.770 119.220 120.570 -0.967 0.000 3.002 328 I HA 0.460 4.629 4.170 -0.001 0.000 0.310 328 I C -0.392 175.672 176.117 -0.088 0.000 1.087 328 I CA -0.983 60.072 61.300 -0.409 0.000 1.017 328 I CB 2.204 39.954 38.000 -0.416 0.000 1.226 328 I HN 0.336 nan 8.210 nan 0.000 0.443 329 S N 2.548 118.245 115.700 -0.004 0.000 2.515 329 S HA 0.461 4.930 4.470 -0.001 0.000 0.285 329 S C 0.158 174.822 174.600 0.106 0.000 1.265 329 S CA -0.396 57.833 58.200 0.048 0.000 1.079 329 S CB 0.335 63.541 63.200 0.010 0.000 0.877 329 S HN 0.750 nan 8.310 nan 0.000 0.493 330 A N 5.723 128.591 122.820 0.081 0.000 2.295 330 A HA 0.706 5.025 4.320 -0.001 0.000 0.318 330 A C -2.583 174.772 177.584 -0.382 0.000 1.134 330 A CA -2.075 49.831 52.037 -0.218 0.000 0.827 330 A CB -0.013 18.902 19.000 -0.140 0.000 1.136 330 A HN 0.490 nan 8.150 nan 0.000 0.493 331 P HA -0.001 nan 4.420 nan 0.000 0.262 331 P C 1.112 178.138 177.300 -0.457 0.000 1.182 331 P CA 0.047 62.826 63.100 -0.534 0.000 0.761 331 P CB 0.609 31.844 31.700 -0.775 0.000 0.795 332 V N 3.514 123.249 119.914 -0.299 0.000 2.546 332 V HA -0.328 3.791 4.120 -0.001 0.000 0.254 332 V C 1.646 177.613 176.094 -0.212 0.000 1.076 332 V CA 2.093 64.270 62.300 -0.204 0.000 1.087 332 V CB -0.755 30.985 31.823 -0.138 0.000 0.674 332 V HN 0.476 nan 8.190 nan 0.000 0.470 333 Q N -0.720 118.885 119.800 -0.325 0.000 2.291 333 Q HA -0.058 4.281 4.340 -0.001 0.000 0.205 333 Q C 1.324 177.265 176.000 -0.099 0.000 0.970 333 Q CA 1.572 57.214 55.803 -0.268 0.000 0.876 333 Q CB -0.162 28.332 28.738 -0.406 0.000 0.935 333 Q HN 0.847 nan 8.270 nan 0.000 0.455 334 Y N -0.230 119.896 120.300 -0.290 0.000 2.555 334 Y HA 0.246 4.795 4.550 -0.001 0.000 0.259 334 Y C 1.099 176.831 175.900 -0.279 0.000 1.179 334 Y CA -0.792 57.102 58.100 -0.344 0.000 1.230 334 Y CB 0.010 38.029 38.460 -0.736 0.000 1.146 334 Y HN 0.175 nan 8.280 nan 0.000 0.526 335 E N 0.388 120.557 120.200 -0.051 0.000 2.110 335 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 335 E C 1.880 178.517 176.600 0.062 0.000 0.988 335 E CA 0.969 57.376 56.400 0.011 0.000 0.804 335 E CB 0.079 29.781 29.700 0.003 0.000 0.745 335 E HN 0.400 nan 8.360 nan 0.000 0.458 336 R N -0.257 120.273 120.500 0.051 0.000 2.148 336 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 336 R C 2.288 178.619 176.300 0.051 0.000 1.103 336 R CA 1.144 57.273 56.100 0.048 0.000 0.983 336 R CB -0.260 30.062 30.300 0.037 0.000 0.874 336 R HN 0.180 nan 8.270 nan 0.000 0.451 337 G N 0.251 109.097 108.800 0.076 0.000 2.441 337 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.212 337 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.212 337 G C -0.100 174.818 174.900 0.031 0.000 1.164 337 G CA -0.384 44.752 45.100 0.061 0.000 0.811 337 G HN 0.177 nan 8.290 nan 0.000 0.535 338 W N 3.169 124.273 121.300 -0.328 0.000 1.828 338 W HA 0.518 5.178 4.660 -0.000 0.000 0.470 338 W C 0.008 176.289 176.519 -0.397 0.000 0.786 338 W CA -1.087 55.905 57.345 -0.587 0.000 1.816 338 W CB -0.269 28.921 29.460 -0.450 0.000 1.798 338 W HN -0.155 nan 8.180 nan 0.000 0.252 339 R N 1.508 121.935 120.500 -0.121 0.000 2.404 339 R HA 0.532 4.871 4.340 -0.001 0.000 0.291 339 R C -0.387 175.756 176.300 -0.263 0.000 1.025 339 R CA -1.004 55.038 56.100 -0.096 0.000 0.991 339 R CB 0.369 30.668 30.300 -0.002 0.000 1.053 339 R HN 0.124 nan 8.270 nan 0.000 0.479 340 F N 0.000 120.032 119.950 0.137 0.000 2.286 340 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 340 F CA 0.000 58.033 58.000 0.055 0.000 1.383 340 F CB 0.000 39.024 39.000 0.041 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574