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 1f6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTKHSKLLI LGSGPAGYTA AVYAARANLQ PVLITGMEKG GQLTTTTEVE DATA SEQUENCE NWPGDPNDLT GPLLMERMHE HATKFETEII FDHINKVDLQ NRPFRLNGDN DATA SEQUENCE GEYTCDALII ATGASARYLG LPSEEAFKGR GVSASATCDG FFYRNQKVAV DATA SEQUENCE IGGGNTAVEE ALYLSNIASE VHLIHRRDGF RAEKILIKRL MDKVENGNII DATA SEQUENCE LHTNRTLEEV TGDQMGVTGV RLRDTQNSDN IESLDVAGLF VAIGHSPNTA DATA SEQUENCE IFEGQLELEN GYIKVQSGIH GNATQTSIPG VFAAGDVMDH IYRQAITSAG DATA SEQUENCE TGCMAALDAE RYLDGLADAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 T N 2.317 116.862 114.554 -0.016 0.000 3.400 2 T HA 0.503 4.854 4.350 0.000 0.000 0.362 2 T C -0.229 174.457 174.700 -0.023 0.000 1.823 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.374 2 T CB -0.313 68.555 68.868 -0.001 0.000 1.130 2 T HN 0.029 nan 8.240 nan 0.000 0.744 3 T N 4.335 118.879 114.554 -0.017 0.000 2.779 3 T HA 0.202 4.552 4.350 0.000 0.000 0.296 3 T C 0.241 174.962 174.700 0.036 0.000 0.938 3 T CA -0.179 61.906 62.100 -0.026 0.000 1.119 3 T CB 0.580 69.448 68.868 -0.001 0.000 0.891 3 T HN 0.451 nan 8.240 nan 0.000 0.526 4 K N 3.249 123.670 120.400 0.035 0.000 2.349 4 K HA 0.141 4.461 4.320 0.000 0.000 0.289 4 K C -0.342 176.388 176.600 0.217 0.000 1.064 4 K CA -0.419 55.953 56.287 0.141 0.000 0.947 4 K CB 0.233 32.856 32.500 0.205 0.000 1.007 4 K HN 0.661 nan 8.250 nan 0.000 0.478 5 H N 1.351 120.484 119.070 0.104 0.000 2.499 5 H HA 0.464 5.020 4.556 0.000 0.000 0.340 5 H C -1.311 174.080 175.328 0.105 0.000 1.148 5 H CA -0.173 55.938 56.048 0.105 0.000 1.215 5 H CB 1.724 31.529 29.762 0.073 0.000 1.529 5 H HN 0.507 nan 8.280 nan 0.000 0.510 6 S N 2.382 117.689 115.700 -0.655 0.000 2.547 6 S HA 0.216 4.686 4.470 0.000 0.000 0.270 6 S C 0.291 174.649 174.600 -0.403 0.000 1.150 6 S CA -0.815 57.177 58.200 -0.347 0.000 0.850 6 S CB 1.286 64.423 63.200 -0.105 0.000 1.118 6 S HN 0.800 nan 8.310 nan 0.000 0.461 7 K N 0.775 121.094 120.400 -0.135 0.000 2.009 7 K HA 0.030 4.351 4.320 0.000 0.000 0.210 7 K C 0.489 177.106 176.600 0.028 0.000 1.049 7 K CA 1.590 57.870 56.287 -0.012 0.000 0.929 7 K CB -0.133 32.396 32.500 0.049 0.000 0.714 7 K HN 0.448 nan 8.250 nan 0.000 0.440 8 L N -0.184 121.051 121.223 0.021 0.000 2.370 8 L HA 0.565 4.905 4.340 0.000 0.000 0.266 8 L C -1.790 175.090 176.870 0.017 0.000 1.002 8 L CA -0.928 53.943 54.840 0.051 0.000 0.818 8 L CB 1.786 43.880 42.059 0.057 0.000 1.325 8 L HN -0.022 nan 8.230 nan 0.000 0.418 9 L N 4.769 126.006 121.223 0.023 0.000 2.436 9 L HA 0.678 5.018 4.340 0.000 0.000 0.268 9 L C -1.472 175.386 176.870 -0.020 0.000 0.974 9 L CA -0.104 54.728 54.840 -0.013 0.000 0.826 9 L CB 1.821 43.871 42.059 -0.015 0.000 1.291 9 L HN 0.590 nan 8.230 nan 0.000 0.406 10 I N 5.112 125.657 120.570 -0.042 0.000 2.404 10 I HA 0.367 4.537 4.170 0.000 0.000 0.293 10 I C -1.060 175.012 176.117 -0.076 0.000 0.992 10 I CA -0.769 60.504 61.300 -0.046 0.000 1.149 10 I CB 1.816 39.795 38.000 -0.036 0.000 1.315 10 I HN 0.380 nan 8.210 nan 0.000 0.446 11 L N 5.559 126.744 121.223 -0.063 0.000 2.276 11 L HA 0.791 5.131 4.340 0.000 0.000 0.286 11 L C 0.197 177.024 176.870 -0.073 0.000 1.024 11 L CA 0.093 54.893 54.840 -0.068 0.000 0.826 11 L CB 0.985 43.039 42.059 -0.007 0.000 1.211 11 L HN 0.816 nan 8.230 nan 0.000 0.422 12 G N 1.954 110.689 108.800 -0.107 0.000 2.627 12 G HA2 0.116 4.076 3.960 0.000 0.000 0.680 12 G HA3 0.116 4.076 3.960 0.000 0.000 0.680 12 G C -0.359 174.396 174.900 -0.241 0.000 1.341 12 G CA -0.347 44.678 45.100 -0.125 0.000 0.835 12 G HN 0.729 nan 8.290 nan 0.000 0.643 13 S N 0.645 116.178 115.700 -0.278 0.000 2.525 13 S HA 0.677 5.147 4.470 0.000 0.000 0.242 13 S C 0.938 175.235 174.600 -0.505 0.000 1.164 13 S CA 0.594 58.428 58.200 -0.609 0.000 1.154 13 S CB 0.692 63.706 63.200 -0.309 0.000 0.875 13 S HN 1.879 nan 8.310 nan 0.000 0.482 14 G N 2.021 110.632 108.800 -0.315 0.000 2.753 14 G HA2 0.613 4.573 3.960 0.000 0.000 0.285 14 G HA3 0.613 4.573 3.960 0.000 0.000 0.285 14 G C -1.650 173.241 174.900 -0.015 0.000 1.344 14 G CA -1.926 43.114 45.100 -0.100 0.000 1.050 14 G HN 0.166 nan 8.290 nan 0.000 0.532 15 P HA -0.150 nan 4.420 nan 0.000 0.215 15 P C 1.900 179.255 177.300 0.093 0.000 1.153 15 P CA 2.127 65.281 63.100 0.090 0.000 0.853 15 P CB 0.075 31.800 31.700 0.042 0.000 0.788 16 A N 0.532 123.378 122.820 0.044 0.000 1.858 16 A HA -0.079 4.241 4.320 0.000 0.000 0.216 16 A C 2.689 180.279 177.584 0.010 0.000 1.190 16 A CA 2.287 54.341 52.037 0.027 0.000 0.617 16 A CB -1.957 17.049 19.000 0.010 0.000 0.827 16 A HN 0.307 nan 8.150 nan 0.000 0.443 17 G N -1.821 106.955 108.800 -0.040 0.000 2.421 17 G HA2 -0.200 3.761 3.960 0.000 0.000 0.216 17 G HA3 -0.200 3.761 3.960 0.000 0.000 0.216 17 G C 1.458 176.354 174.900 -0.007 0.000 1.171 17 G CA 1.159 46.213 45.100 -0.076 0.000 0.775 17 G HN 0.471 nan 8.290 nan 0.000 0.543 18 Y N 1.601 121.909 120.300 0.013 0.000 2.256 18 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 18 Y C 3.283 179.188 175.900 0.009 0.000 1.155 18 Y CA 1.367 59.473 58.100 0.010 0.000 1.203 18 Y CB -0.830 37.639 38.460 0.016 0.000 0.980 18 Y HN 0.147 nan 8.280 nan 0.000 0.530 19 T N -0.455 114.208 114.554 0.182 0.000 2.812 19 T HA -0.128 4.222 4.350 0.000 0.000 0.264 19 T C 2.256 177.020 174.700 0.106 0.000 1.042 19 T CA 1.219 63.396 62.100 0.127 0.000 1.140 19 T CB -0.574 68.347 68.868 0.087 0.000 0.870 19 T HN 0.389 nan 8.240 nan 0.000 0.445 20 A N 1.604 124.457 122.820 0.054 0.000 1.902 20 A HA 0.126 4.446 4.320 0.000 0.000 0.217 20 A C 2.628 180.256 177.584 0.072 0.000 1.181 20 A CA 1.874 53.929 52.037 0.030 0.000 0.623 20 A CB -1.166 17.830 19.000 -0.007 0.000 0.818 20 A HN 0.497 nan 8.150 nan 0.000 0.443 21 A N -0.210 122.663 122.820 0.089 0.000 1.849 21 A HA -0.119 4.201 4.320 0.000 0.000 0.217 21 A C 2.447 180.089 177.584 0.096 0.000 1.202 21 A CA 2.587 54.684 52.037 0.099 0.000 0.629 21 A CB -1.408 17.689 19.000 0.161 0.000 0.834 21 A HN 1.255 nan 8.150 nan 0.000 0.447 22 V N -2.001 117.968 119.914 0.092 0.000 2.407 22 V HA -0.240 3.880 4.120 0.000 0.000 0.248 22 V C 2.191 178.272 176.094 -0.022 0.000 1.055 22 V CA 2.380 64.704 62.300 0.041 0.000 1.049 22 V CB -0.907 30.849 31.823 -0.111 0.000 0.662 22 V HN 0.554 nan 8.190 nan 0.000 0.455 23 Y N 1.168 121.414 120.300 -0.089 0.000 2.242 23 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 23 Y C 2.756 178.602 175.900 -0.090 0.000 1.137 23 Y CA 1.914 59.952 58.100 -0.102 0.000 1.181 23 Y CB -0.796 37.617 38.460 -0.079 0.000 0.989 23 Y HN 0.368 nan 8.280 nan 0.000 0.527 24 A N -0.385 122.489 122.820 0.090 0.000 1.930 24 A HA -0.053 4.267 4.320 0.000 0.000 0.217 24 A C 2.381 179.968 177.584 0.006 0.000 1.175 24 A CA 1.469 53.526 52.037 0.034 0.000 0.627 24 A CB -1.119 17.899 19.000 0.031 0.000 0.815 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.072 122.752 122.820 0.007 0.000 2.019 25 A HA -0.128 4.192 4.320 0.000 0.000 0.219 25 A C 2.183 179.733 177.584 -0.057 0.000 1.164 25 A CA 1.322 53.367 52.037 0.014 0.000 0.644 25 A CB -0.386 18.668 19.000 0.091 0.000 0.805 25 A HN 0.552 nan 8.150 nan 0.000 0.449 26 R N -0.690 119.706 120.500 -0.173 0.000 2.200 26 R HA 0.123 4.464 4.340 0.000 0.000 0.208 26 R C 1.820 178.030 176.300 -0.150 0.000 1.033 26 R CA 0.774 56.716 56.100 -0.263 0.000 1.000 26 R CB -0.217 29.814 30.300 -0.449 0.000 0.906 26 R HN 0.436 nan 8.270 nan 0.000 0.462 27 A N 1.255 124.020 122.820 -0.091 0.000 2.259 27 A HA 0.022 4.343 4.320 0.000 0.000 0.208 27 A C -0.115 177.453 177.584 -0.027 0.000 1.201 27 A CA -0.144 51.863 52.037 -0.050 0.000 0.824 27 A CB -0.528 18.459 19.000 -0.022 0.000 0.838 27 A HN 0.489 nan 8.150 nan 0.000 0.485 28 N N -0.727 117.957 118.700 -0.027 0.000 2.696 28 N HA -0.144 4.596 4.740 0.000 0.000 0.256 28 N C 0.026 175.543 175.510 0.011 0.000 1.031 28 N CA 0.438 53.486 53.050 -0.003 0.000 0.730 28 N CB -0.981 37.505 38.487 -0.002 0.000 0.894 28 N HN 0.518 nan 8.380 nan 0.000 0.544 29 L N 0.050 121.283 121.223 0.016 0.000 2.667 29 L HA 0.106 4.446 4.340 0.000 0.000 0.232 29 L C 0.827 177.715 176.870 0.030 0.000 1.138 29 L CA -0.066 54.790 54.840 0.026 0.000 0.921 29 L CB 0.203 42.278 42.059 0.027 0.000 1.180 29 L HN 0.219 nan 8.230 nan 0.000 0.487 30 Q N 1.047 120.867 119.800 0.032 0.000 2.431 30 Q HA -0.151 4.190 4.340 0.000 0.000 0.344 30 Q C -2.122 173.898 176.000 0.033 0.000 1.384 30 Q CA 0.092 55.917 55.803 0.037 0.000 0.984 30 Q CB -1.050 27.711 28.738 0.038 0.000 1.204 30 Q HN 0.279 nan 8.270 nan 0.000 0.392 31 P HA 0.038 nan 4.420 nan 0.000 0.266 31 P C -0.534 176.780 177.300 0.023 0.000 1.195 31 P CA 0.087 63.204 63.100 0.027 0.000 0.768 31 P CB 0.968 32.689 31.700 0.035 0.000 0.838 32 V N 4.978 124.895 119.914 0.005 0.000 2.448 32 V HA 0.384 4.504 4.120 0.000 0.000 0.295 32 V C 0.308 176.378 176.094 -0.040 0.000 1.025 32 V CA -0.650 61.644 62.300 -0.009 0.000 0.859 32 V CB 1.442 33.254 31.823 -0.018 0.000 0.988 32 V HN 0.488 nan 8.190 nan 0.000 0.431 33 L N 6.420 127.624 121.223 -0.032 0.000 2.362 33 L HA 0.696 5.036 4.340 0.000 0.000 0.275 33 L C -0.980 175.847 176.870 -0.072 0.000 0.998 33 L CA -0.407 54.402 54.840 -0.051 0.000 0.820 33 L CB 1.630 43.684 42.059 -0.009 0.000 1.270 33 L HN 0.555 nan 8.230 nan 0.000 0.415 34 I N 4.095 124.590 120.570 -0.125 0.000 2.339 34 I HA 0.222 4.392 4.170 0.000 0.000 0.290 34 I C 1.332 177.406 176.117 -0.072 0.000 0.994 34 I CA -0.301 60.922 61.300 -0.129 0.000 1.191 34 I CB 2.004 39.859 38.000 -0.242 0.000 1.343 34 I HN 0.796 nan 8.210 nan 0.000 0.458 35 T N 2.576 117.143 114.554 0.022 0.000 2.668 35 T HA 0.195 4.545 4.350 0.000 0.000 0.262 35 T C 1.028 175.759 174.700 0.052 0.000 1.045 35 T CA 0.718 62.858 62.100 0.068 0.000 1.152 35 T CB -0.246 68.775 68.868 0.255 0.000 0.864 35 T HN 1.046 nan 8.240 nan 0.000 0.419 36 G N 1.098 109.940 108.800 0.069 0.000 2.580 36 G HA2 -0.082 3.878 3.960 0.000 0.000 0.671 36 G HA3 -0.082 3.878 3.960 0.000 0.000 0.671 36 G C 0.530 175.552 174.900 0.203 0.000 1.293 36 G CA -0.018 45.130 45.100 0.080 0.000 0.907 36 G HN 0.812 nan 8.290 nan 0.000 0.525 37 M N -0.993 118.754 119.600 0.245 0.000 2.200 37 M HA 0.270 4.750 4.480 0.000 0.000 0.265 37 M C 1.299 177.739 176.300 0.232 0.000 1.066 37 M CA 2.130 57.575 55.300 0.243 0.000 1.127 37 M CB -0.060 32.618 32.600 0.131 0.000 1.379 37 M HN 0.489 nan 8.290 nan 0.000 0.420 38 E N 2.969 123.270 120.200 0.169 0.000 2.122 38 E HA 0.117 4.467 4.350 0.000 0.000 0.288 38 E C -0.643 176.020 176.600 0.106 0.000 1.260 38 E CA -0.238 56.236 56.400 0.122 0.000 1.344 38 E CB 0.181 29.939 29.700 0.095 0.000 1.337 38 E HN 0.247 nan 8.360 nan 0.000 0.484 39 K N 1.552 122.031 120.400 0.133 0.000 2.419 39 K HA 0.035 4.355 4.320 0.000 0.000 0.282 39 K C 0.682 177.337 176.600 0.092 0.000 1.056 39 K CA 1.155 57.513 56.287 0.118 0.000 1.035 39 K CB 0.081 32.649 32.500 0.113 0.000 0.921 39 K HN 0.592 nan 8.250 nan 0.000 0.472 40 G N 2.528 111.391 108.800 0.105 0.000 2.253 40 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 40 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 40 G C 0.554 175.493 174.900 0.065 0.000 0.997 40 G CA -0.232 44.953 45.100 0.142 0.000 0.640 40 G HN 1.471 nan 8.290 nan 0.000 0.496 41 G N -0.443 108.375 108.800 0.030 0.000 2.725 41 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 41 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 41 G C 0.575 175.478 174.900 0.006 0.000 1.357 41 G CA 0.823 45.927 45.100 0.008 0.000 0.866 41 G HN 1.028 nan 8.290 nan 0.000 0.548 42 Q N -0.845 118.945 119.800 -0.016 0.000 2.135 42 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 42 Q C 2.827 178.815 176.000 -0.019 0.000 0.981 42 Q CA 1.627 57.416 55.803 -0.023 0.000 0.856 42 Q CB -0.153 28.531 28.738 -0.089 0.000 0.902 42 Q HN 0.432 nan 8.270 nan 0.000 0.425 43 L N 0.860 122.065 121.223 -0.030 0.000 2.137 43 L HA -0.193 4.147 4.340 0.000 0.000 0.213 43 L C 2.519 179.364 176.870 -0.042 0.000 1.085 43 L CA 2.257 57.071 54.840 -0.044 0.000 0.760 43 L CB -1.210 40.807 42.059 -0.069 0.000 0.893 43 L HN 0.431 nan 8.230 nan 0.000 0.434 44 T N -5.330 109.210 114.554 -0.022 0.000 3.098 44 T HA -0.097 4.253 4.350 0.000 0.000 0.266 44 T C 1.376 176.063 174.700 -0.022 0.000 1.145 44 T CA 1.094 63.181 62.100 -0.021 0.000 1.092 44 T CB -0.739 68.129 68.868 0.000 0.000 0.908 44 T HN 0.474 nan 8.240 nan 0.000 0.526 45 T N -1.866 112.678 114.554 -0.017 0.000 3.145 45 T HA 0.323 4.673 4.350 0.000 0.000 0.255 45 T C 0.507 175.168 174.700 -0.065 0.000 1.039 45 T CA -0.306 61.784 62.100 -0.016 0.000 0.928 45 T CB 0.215 69.100 68.868 0.029 0.000 1.029 45 T HN 0.322 nan 8.240 nan 0.000 0.554 46 T N 0.807 115.310 114.554 -0.085 0.000 2.883 46 T HA 0.633 4.983 4.350 0.000 0.000 0.284 46 T C 0.751 175.358 174.700 -0.155 0.000 1.041 46 T CA 0.117 62.138 62.100 -0.132 0.000 1.007 46 T CB 1.854 70.669 68.868 -0.088 0.000 1.220 46 T HN 0.392 nan 8.240 nan 0.000 0.552 47 T N -0.112 114.333 114.554 -0.181 0.000 2.090 47 T HA 0.482 4.832 4.350 0.000 0.000 0.179 47 T C -0.024 174.631 174.700 -0.075 0.000 0.687 47 T CA -0.423 61.593 62.100 -0.140 0.000 1.523 47 T CB -0.794 67.970 68.868 -0.174 0.000 3.135 47 T HN 0.499 nan 8.240 nan 0.000 0.403 48 E N 0.913 121.086 120.200 -0.045 0.000 2.442 48 E HA 0.426 4.776 4.350 0.000 0.000 0.262 48 E C -1.095 175.499 176.600 -0.010 0.000 1.004 48 E CA 0.158 56.550 56.400 -0.014 0.000 0.928 48 E CB 0.464 30.168 29.700 0.007 0.000 0.937 48 E HN 0.408 nan 8.360 nan 0.000 0.446 49 V N 3.528 123.448 119.914 0.010 0.000 2.409 49 V HA 0.142 4.262 4.120 0.000 0.000 0.290 49 V C 0.369 176.507 176.094 0.073 0.000 1.017 49 V CA -0.450 61.872 62.300 0.036 0.000 0.841 49 V CB 1.403 33.242 31.823 0.026 0.000 1.003 49 V HN 0.712 nan 8.190 nan 0.000 0.426 50 E N 2.836 123.077 120.200 0.069 0.000 2.474 50 E HA 0.053 4.403 4.350 0.000 0.000 0.195 50 E C 0.512 177.160 176.600 0.080 0.000 1.039 50 E CA 0.153 56.594 56.400 0.068 0.000 0.881 50 E CB 0.307 30.032 29.700 0.041 0.000 0.970 50 E HN 0.821 nan 8.360 nan 0.000 0.486 51 N N -0.254 118.515 118.700 0.114 0.000 2.299 51 N HA -0.062 4.678 4.740 0.000 0.000 0.246 51 N C -0.706 174.886 175.510 0.138 0.000 1.254 51 N CA -0.420 52.687 53.050 0.096 0.000 0.879 51 N CB -0.485 38.043 38.487 0.068 0.000 1.214 51 N HN 0.138 nan 8.380 nan 0.000 0.510 52 W N 4.526 125.828 121.300 0.003 0.000 2.433 52 W HA 0.314 4.974 4.660 0.000 0.000 0.331 52 W C -2.325 174.197 176.519 0.006 0.000 1.110 52 W CA -1.625 55.724 57.345 0.007 0.000 1.450 52 W CB 0.801 30.268 29.460 0.011 0.000 1.348 52 W HN -0.041 nan 8.180 nan 0.000 0.415 53 P HA -0.058 nan 4.420 nan 0.000 0.260 53 P C 0.685 177.801 177.300 -0.306 0.000 1.172 53 P CA 1.768 64.670 63.100 -0.331 0.000 0.760 53 P CB 0.456 31.942 31.700 -0.357 0.000 0.773 54 G N 2.334 111.059 108.800 -0.125 0.000 2.159 54 G HA2 -0.161 3.800 3.960 0.000 0.000 0.227 54 G HA3 -0.161 3.800 3.960 0.000 0.000 0.227 54 G C -0.076 174.843 174.900 0.032 0.000 0.986 54 G CA -0.217 44.850 45.100 -0.055 0.000 0.651 54 G HN 0.591 nan 8.290 nan 0.000 0.523 55 D N 0.629 121.074 120.400 0.075 0.000 2.613 55 D HA 0.244 4.884 4.640 0.000 0.000 0.312 55 D C -0.955 175.400 176.300 0.093 0.000 1.202 55 D CA -0.647 53.433 54.000 0.134 0.000 0.825 55 D CB 1.217 42.184 40.800 0.279 0.000 1.113 55 D HN 0.210 nan 8.370 nan 0.000 0.502 56 P HA -0.142 nan 4.420 nan 0.000 0.217 56 P C -0.037 177.286 177.300 0.039 0.000 1.148 56 P CA 1.033 64.155 63.100 0.037 0.000 0.828 56 P CB 0.692 32.405 31.700 0.022 0.000 0.783 57 N N -0.707 118.018 118.700 0.041 0.000 2.329 57 N HA 0.061 4.801 4.740 0.000 0.000 0.282 57 N C -0.442 175.088 175.510 0.033 0.000 1.198 57 N CA -0.568 52.502 53.050 0.033 0.000 0.790 57 N CB 1.478 39.978 38.487 0.023 0.000 1.579 57 N HN -0.164 nan 8.380 nan 0.000 0.475 58 D N -0.138 120.278 120.400 0.026 0.000 3.018 58 D HA -0.205 4.435 4.640 0.000 0.000 0.224 58 D C 0.126 176.436 176.300 0.017 0.000 1.185 58 D CA 0.767 54.779 54.000 0.020 0.000 0.858 58 D CB -0.889 39.920 40.800 0.015 0.000 1.112 58 D HN 0.348 nan 8.370 nan 0.000 0.415 59 L N 1.112 122.351 121.223 0.027 0.000 2.371 59 L HA 0.408 4.748 4.340 0.000 0.000 0.272 59 L C 0.686 177.553 176.870 -0.005 0.000 1.124 59 L CA 0.408 55.259 54.840 0.017 0.000 0.816 59 L CB 1.334 43.424 42.059 0.052 0.000 1.129 59 L HN 0.129 nan 8.230 nan 0.000 0.448 60 T N 0.754 115.288 114.554 -0.033 0.000 2.900 60 T HA 0.535 4.885 4.350 0.000 0.000 0.295 60 T C 0.981 175.634 174.700 -0.079 0.000 1.044 60 T CA -0.326 61.745 62.100 -0.048 0.000 0.995 60 T CB 1.401 70.243 68.868 -0.044 0.000 1.072 60 T HN 0.699 nan 8.240 nan 0.000 0.473 61 G N 1.851 110.601 108.800 -0.083 0.000 2.553 61 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 61 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 61 G C -0.950 173.893 174.900 -0.095 0.000 1.195 61 G CA 1.121 46.161 45.100 -0.100 0.000 0.779 61 G HN 0.662 nan 8.290 nan 0.000 0.577 62 P HA -0.134 nan 4.420 nan 0.000 0.216 62 P C 2.138 179.396 177.300 -0.071 0.000 1.157 62 P CA 0.800 63.862 63.100 -0.062 0.000 0.880 62 P CB -0.164 31.503 31.700 -0.056 0.000 0.791 63 L N -0.965 120.213 121.223 -0.074 0.000 1.994 63 L HA -0.169 4.171 4.340 0.000 0.000 0.208 63 L C 2.313 179.121 176.870 -0.102 0.000 1.071 63 L CA 1.591 56.387 54.840 -0.074 0.000 0.745 63 L CB -0.905 41.119 42.059 -0.059 0.000 0.892 63 L HN -0.009 nan 8.230 nan 0.000 0.431 64 L N -0.534 120.597 121.223 -0.154 0.000 2.012 64 L HA -0.281 4.059 4.340 0.000 0.000 0.210 64 L C 2.622 179.371 176.870 -0.202 0.000 1.073 64 L CA 1.565 56.253 54.840 -0.253 0.000 0.748 64 L CB -0.183 41.599 42.059 -0.462 0.000 0.891 64 L HN 0.383 nan 8.230 nan 0.000 0.431 65 M N -0.981 118.534 119.600 -0.142 0.000 2.254 65 M HA -0.115 4.365 4.480 0.000 0.000 0.265 65 M C 2.011 178.278 176.300 -0.055 0.000 1.066 65 M CA 1.097 56.361 55.300 -0.059 0.000 1.123 65 M CB -1.302 31.306 32.600 0.013 0.000 1.388 65 M HN 0.150 nan 8.290 nan 0.000 0.425 66 E N 0.338 120.499 120.200 -0.064 0.000 2.150 66 E HA -0.130 4.220 4.350 0.000 0.000 0.193 66 E C 2.155 178.721 176.600 -0.057 0.000 0.985 66 E CA 0.895 57.258 56.400 -0.061 0.000 0.814 66 E CB -0.107 29.553 29.700 -0.067 0.000 0.752 66 E HN 0.355 nan 8.360 nan 0.000 0.466 67 R N -0.433 120.023 120.500 -0.074 0.000 2.090 67 R HA 0.091 4.431 4.340 0.000 0.000 0.228 67 R C 2.414 178.673 176.300 -0.068 0.000 1.110 67 R CA 1.024 57.086 56.100 -0.062 0.000 0.973 67 R CB -0.035 30.232 30.300 -0.055 0.000 0.869 67 R HN 0.141 nan 8.270 nan 0.000 0.440 68 M N -1.515 118.004 119.600 -0.135 0.000 2.254 68 M HA -0.124 4.356 4.480 0.000 0.000 0.265 68 M C 1.952 177.896 176.300 -0.593 0.000 1.066 68 M CA 1.478 56.638 55.300 -0.234 0.000 1.123 68 M CB -0.358 32.113 32.600 -0.215 0.000 1.388 68 M HN 0.290 nan 8.290 nan 0.000 0.425 69 H N 0.654 119.278 119.070 -0.744 0.000 2.293 69 H HA -0.176 4.381 4.556 0.000 0.000 0.300 69 H C 2.032 177.171 175.328 -0.315 0.000 1.082 69 H CA 2.348 57.966 56.048 -0.717 0.000 1.308 69 H CB -0.002 29.575 29.762 -0.308 0.000 1.375 69 H HN 0.399 nan 8.280 nan 0.000 0.495 70 E N -0.776 119.376 120.200 -0.081 0.000 2.085 70 E HA -0.310 4.040 4.350 0.000 0.000 0.194 70 E C 2.123 178.664 176.600 -0.099 0.000 0.994 70 E CA 1.423 57.782 56.400 -0.067 0.000 0.801 70 E CB -0.311 29.365 29.700 -0.040 0.000 0.743 70 E HN 0.767 nan 8.360 nan 0.000 0.453 71 H N -0.806 118.151 119.070 -0.188 0.000 2.293 71 H HA -0.108 4.448 4.556 0.000 0.000 0.300 71 H C 2.032 177.290 175.328 -0.117 0.000 1.082 71 H CA 1.288 57.255 56.048 -0.135 0.000 1.308 71 H CB 0.003 29.741 29.762 -0.041 0.000 1.375 71 H HN 0.293 nan 8.280 nan 0.000 0.495 72 A N -0.121 122.673 122.820 -0.043 0.000 1.972 72 A HA -0.198 4.123 4.320 0.000 0.000 0.219 72 A C 2.516 180.071 177.584 -0.049 0.000 1.169 72 A CA 2.106 54.127 52.037 -0.027 0.000 0.635 72 A CB -0.997 17.995 19.000 -0.014 0.000 0.810 72 A HN 0.700 nan 8.150 nan 0.000 0.446 73 T N -2.292 112.157 114.554 -0.175 0.000 2.985 73 T HA -0.060 4.291 4.350 0.000 0.000 0.266 73 T C 1.830 176.450 174.700 -0.132 0.000 1.076 73 T CA 1.460 63.468 62.100 -0.154 0.000 1.135 73 T CB -0.256 68.484 68.868 -0.214 0.000 0.890 73 T HN 0.505 nan 8.240 nan 0.000 0.480 74 K N -0.057 120.217 120.400 -0.211 0.000 2.103 74 K HA -0.058 4.263 4.320 0.000 0.000 0.207 74 K C 0.369 176.693 176.600 -0.460 0.000 1.048 74 K CA 1.150 57.209 56.287 -0.379 0.000 0.930 74 K CB -0.266 31.884 32.500 -0.584 0.000 0.716 74 K HN 0.442 nan 8.250 nan 0.000 0.444 75 F N 2.086 122.048 119.950 0.019 0.000 2.819 75 F HA 0.221 4.748 4.527 0.000 0.000 0.294 75 F C -0.604 175.196 175.800 0.000 0.000 1.166 75 F CA -0.357 57.648 58.000 0.009 0.000 1.374 75 F CB -0.236 38.768 39.000 0.006 0.000 0.956 75 F HN 0.052 nan 8.300 nan 0.000 0.509 76 E N 0.122 120.370 120.200 0.081 0.000 2.273 76 E HA -0.191 4.159 4.350 0.000 0.000 0.177 76 E C -0.337 176.303 176.600 0.066 0.000 1.511 76 E CA 0.361 56.796 56.400 0.058 0.000 0.675 76 E CB -1.370 28.367 29.700 0.063 0.000 1.094 76 E HN 0.201 nan 8.360 nan 0.000 0.348 77 T N 1.322 115.906 114.554 0.051 0.000 2.799 77 T HA 0.183 4.533 4.350 0.000 0.000 0.286 77 T C 0.160 174.883 174.700 0.039 0.000 0.973 77 T CA -0.552 61.580 62.100 0.052 0.000 1.035 77 T CB 1.246 70.150 68.868 0.059 0.000 0.932 77 T HN 0.207 nan 8.240 nan 0.000 0.469 78 E N 3.589 123.815 120.200 0.044 0.000 2.003 78 E HA 0.196 4.547 4.350 0.000 0.000 0.279 78 E C -0.470 176.161 176.600 0.052 0.000 1.132 78 E CA -0.223 56.206 56.400 0.049 0.000 0.888 78 E CB 0.172 29.903 29.700 0.052 0.000 1.056 78 E HN 0.531 nan 8.360 nan 0.000 0.399 79 I N 6.183 126.794 120.570 0.068 0.000 2.325 79 I HA 0.246 4.416 4.170 0.000 0.000 0.291 79 I C 0.008 176.202 176.117 0.128 0.000 1.019 79 I CA -0.363 60.998 61.300 0.102 0.000 1.302 79 I CB 0.780 38.864 38.000 0.139 0.000 1.401 79 I HN 0.366 nan 8.210 nan 0.000 0.485 80 I N 6.534 127.166 120.570 0.104 0.000 2.389 80 I HA 0.205 4.375 4.170 0.000 0.000 0.288 80 I C -0.407 175.812 176.117 0.170 0.000 0.999 80 I CA -0.685 60.691 61.300 0.127 0.000 1.129 80 I CB 1.685 39.724 38.000 0.065 0.000 1.288 80 I HN 0.405 nan 8.210 nan 0.000 0.444 81 F N 6.987 126.981 119.950 0.073 0.000 2.468 81 F HA 0.382 4.909 4.527 0.000 0.000 0.356 81 F C -0.260 175.588 175.800 0.079 0.000 1.167 81 F CA 0.283 58.326 58.000 0.071 0.000 1.135 81 F CB -0.251 38.791 39.000 0.071 0.000 1.197 81 F HN 0.452 nan 8.300 nan 0.000 0.569 82 D N 3.209 123.434 120.400 -0.292 0.000 2.692 82 D HA 0.246 4.886 4.640 0.000 0.000 0.290 82 D C -2.018 174.182 176.300 -0.166 0.000 1.281 82 D CA -0.480 53.346 54.000 -0.289 0.000 0.804 82 D CB 1.254 42.026 40.800 -0.047 0.000 1.331 82 D HN 0.535 nan 8.370 nan 0.000 0.432 83 H N 1.534 120.499 119.070 -0.177 0.000 2.782 83 H HA 0.354 4.910 4.556 0.000 0.000 0.347 83 H C -0.861 174.432 175.328 -0.057 0.000 1.038 83 H CA -0.534 55.446 56.048 -0.113 0.000 1.255 83 H CB 0.914 30.605 29.762 -0.118 0.000 1.623 83 H HN 0.251 nan 8.280 nan 0.000 0.525 84 I N 4.874 125.226 120.570 -0.362 0.000 2.416 84 I HA -0.016 4.154 4.170 0.000 0.000 0.288 84 I C 1.080 177.122 176.117 -0.124 0.000 1.051 84 I CA 0.025 61.224 61.300 -0.168 0.000 1.375 84 I CB 0.714 38.604 38.000 -0.182 0.000 1.407 84 I HN 0.630 nan 8.210 nan 0.000 0.516 85 N N 5.054 123.761 118.700 0.011 0.000 2.414 85 N HA 0.073 4.813 4.740 0.000 0.000 0.177 85 N C 0.440 175.926 175.510 -0.039 0.000 1.062 85 N CA 0.345 53.411 53.050 0.028 0.000 0.890 85 N CB 1.307 39.824 38.487 0.051 0.000 1.070 85 N HN 0.548 nan 8.380 nan 0.000 0.454 86 K N 0.936 121.312 120.400 -0.040 0.000 2.527 86 K HA 0.409 4.729 4.320 0.000 0.000 0.260 86 K C -1.707 174.882 176.600 -0.019 0.000 0.937 86 K CA -0.551 55.712 56.287 -0.041 0.000 0.826 86 K CB 2.708 35.203 32.500 -0.007 0.000 1.359 86 K HN -0.154 nan 8.250 nan 0.000 0.434 87 V N -0.569 119.341 119.914 -0.007 0.000 2.808 87 V HA 0.551 4.671 4.120 0.000 0.000 0.308 87 V C -1.514 174.636 176.094 0.094 0.000 1.099 87 V CA -0.823 61.514 62.300 0.063 0.000 0.920 87 V CB 1.799 33.687 31.823 0.107 0.000 1.014 87 V HN 0.832 nan 8.190 nan 0.000 0.425 88 D N 3.431 123.908 120.400 0.129 0.000 2.453 88 D HA 0.565 5.205 4.640 0.000 0.000 0.238 88 D C -0.224 176.208 176.300 0.220 0.000 1.088 88 D CA -0.356 53.727 54.000 0.137 0.000 0.854 88 D CB 1.779 42.645 40.800 0.111 0.000 1.076 88 D HN 0.453 nan 8.370 nan 0.000 0.533 89 L N 3.209 124.558 121.223 0.211 0.000 2.872 89 L HA 0.244 4.584 4.340 0.000 0.000 0.245 89 L C 1.382 178.430 176.870 0.297 0.000 1.211 89 L CA 0.167 55.205 54.840 0.329 0.000 1.013 89 L CB 0.287 42.403 42.059 0.095 0.000 1.326 89 L HN 0.457 nan 8.230 nan 0.000 0.525 90 Q N -0.740 119.171 119.800 0.184 0.000 2.378 90 Q HA 0.265 4.606 4.340 0.000 0.000 0.216 90 Q C 0.014 176.053 176.000 0.064 0.000 0.892 90 Q CA 0.324 56.193 55.803 0.111 0.000 0.931 90 Q CB 0.499 29.281 28.738 0.073 0.000 1.086 90 Q HN 0.514 nan 8.270 nan 0.000 0.528 91 N N 1.308 120.042 118.700 0.056 0.000 2.372 91 N HA 0.413 5.153 4.740 0.000 0.000 0.285 91 N C -0.938 174.494 175.510 -0.130 0.000 1.008 91 N CA -0.581 52.458 53.050 -0.017 0.000 0.880 91 N CB 1.204 39.695 38.487 0.007 0.000 1.239 91 N HN -0.257 nan 8.380 nan 0.000 0.484 92 R N 2.066 122.440 120.500 -0.211 0.000 2.312 92 R HA 0.382 4.722 4.340 0.000 0.000 0.311 92 R C -1.957 174.245 176.300 -0.163 0.000 1.004 92 R CA -1.500 54.385 56.100 -0.358 0.000 0.902 92 R CB 0.278 30.363 30.300 -0.358 0.000 1.073 92 R HN 0.461 nan 8.270 nan 0.000 0.457 93 P HA 0.073 nan 4.420 nan 0.000 0.269 93 P C -0.745 176.502 177.300 -0.088 0.000 1.209 93 P CA -0.159 62.881 63.100 -0.099 0.000 0.776 93 P CB 0.484 32.270 31.700 0.144 0.000 0.876 94 F N 1.423 121.436 119.950 0.105 0.000 2.563 94 F HA 0.144 4.671 4.527 0.000 0.000 0.363 94 F C 1.669 177.529 175.800 0.100 0.000 1.123 94 F CA 0.397 58.447 58.000 0.082 0.000 1.307 94 F CB 0.130 39.168 39.000 0.063 0.000 1.115 94 F HN 0.042 nan 8.300 nan 0.000 0.592 95 R N 3.585 124.249 120.500 0.272 0.000 2.295 95 R HA 0.572 4.912 4.340 0.000 0.000 0.324 95 R C -1.341 175.067 176.300 0.181 0.000 0.968 95 R CA -0.881 55.332 56.100 0.189 0.000 0.837 95 R CB 1.300 31.675 30.300 0.124 0.000 1.133 95 R HN 0.551 nan 8.270 nan 0.000 0.450 96 L N 2.800 124.138 121.223 0.193 0.000 2.385 96 L HA 0.414 4.754 4.340 0.000 0.000 0.273 96 L C 0.030 177.016 176.870 0.194 0.000 0.990 96 L CA -0.330 54.621 54.840 0.186 0.000 0.821 96 L CB 1.936 44.118 42.059 0.204 0.000 1.279 96 L HN 0.329 nan 8.230 nan 0.000 0.412 97 N N 1.712 120.484 118.700 0.119 0.000 2.424 97 N HA 0.664 5.404 4.740 0.000 0.000 0.271 97 N C -0.518 175.052 175.510 0.101 0.000 0.985 97 N CA -0.171 52.928 53.050 0.081 0.000 0.921 97 N CB 2.402 40.909 38.487 0.033 0.000 1.149 97 N HN 0.794 nan 8.380 nan 0.000 0.492 98 G N 0.558 109.439 108.800 0.134 0.000 2.569 98 G HA2 0.167 4.127 3.960 0.000 0.000 0.300 98 G HA3 0.167 4.127 3.960 0.000 0.000 0.300 98 G C 0.399 175.343 174.900 0.074 0.000 1.269 98 G CA -0.417 44.775 45.100 0.153 0.000 0.959 98 G HN 0.375 nan 8.290 nan 0.000 0.478 99 D N 0.251 120.684 120.400 0.056 0.000 2.228 99 D HA -0.122 4.518 4.640 0.000 0.000 0.203 99 D C 1.151 177.453 176.300 0.005 0.000 0.988 99 D CA 1.008 55.016 54.000 0.013 0.000 0.864 99 D CB 0.376 41.169 40.800 -0.012 0.000 0.928 99 D HN 0.327 nan 8.370 nan 0.000 0.469 100 N N -0.204 118.512 118.700 0.027 0.000 2.236 100 N HA 0.211 4.952 4.740 0.000 0.000 0.196 100 N C 0.861 176.357 175.510 -0.024 0.000 1.114 100 N CA 0.272 53.336 53.050 0.023 0.000 0.859 100 N CB 2.079 40.602 38.487 0.059 0.000 0.982 100 N HN 0.151 nan 8.380 nan 0.000 0.493 101 G N 0.126 108.863 108.800 -0.106 0.000 2.337 101 G HA2 0.043 4.003 3.960 0.000 0.000 0.298 101 G HA3 0.043 4.003 3.960 0.000 0.000 0.298 101 G C -1.978 172.600 174.900 -0.537 0.000 1.335 101 G CA -0.768 44.159 45.100 -0.288 0.000 0.875 101 G HN 0.036 nan 8.290 nan 0.000 0.579 102 E N -0.661 119.210 120.200 -0.548 0.000 2.179 102 E HA 0.692 5.042 4.350 0.000 0.000 0.275 102 E C -1.304 174.931 176.600 -0.608 0.000 0.945 102 E CA -0.750 55.376 56.400 -0.457 0.000 0.792 102 E CB 1.215 30.811 29.700 -0.175 0.000 1.125 102 E HN 0.429 nan 8.360 nan 0.000 0.397 103 Y N 0.796 121.128 120.300 0.054 0.000 2.499 103 Y HA 0.454 5.004 4.550 0.000 0.000 0.347 103 Y C 0.075 176.036 175.900 0.100 0.000 0.987 103 Y CA -0.877 57.264 58.100 0.069 0.000 1.044 103 Y CB 2.280 40.770 38.460 0.050 0.000 1.245 103 Y HN 0.450 nan 8.280 nan 0.000 0.461 104 T N -1.012 113.710 114.554 0.281 0.000 2.909 104 T HA 0.806 5.156 4.350 0.000 0.000 0.299 104 T C -0.836 173.986 174.700 0.204 0.000 1.073 104 T CA -0.833 61.434 62.100 0.277 0.000 0.999 104 T CB 1.086 70.147 68.868 0.321 0.000 1.098 104 T HN 1.136 nan 8.240 nan 0.000 0.477 105 C N 0.707 120.132 119.300 0.208 0.000 3.239 105 C HA 0.648 5.108 4.460 0.000 0.000 0.329 105 C C 0.472 175.603 174.990 0.235 0.000 1.252 105 C CA -0.805 58.263 59.018 0.082 0.000 1.323 105 C CB 1.133 28.943 27.740 0.116 0.000 1.663 105 C HN 0.880 nan 8.230 nan 0.000 0.487 106 D N 1.030 121.540 120.400 0.183 0.000 2.317 106 D HA 0.278 4.918 4.640 0.000 0.000 0.211 106 D C 0.793 177.343 176.300 0.417 0.000 0.966 106 D CA 1.543 55.691 54.000 0.247 0.000 0.876 106 D CB 0.589 41.526 40.800 0.227 0.000 0.927 106 D HN 1.018 nan 8.370 nan 0.000 0.519 107 A N 0.353 123.413 122.820 0.399 0.000 2.520 107 A HA 0.591 4.911 4.320 0.000 0.000 0.298 107 A C -1.741 175.972 177.584 0.215 0.000 1.051 107 A CA -0.629 51.632 52.037 0.373 0.000 0.690 107 A CB 1.737 20.962 19.000 0.375 0.000 1.281 107 A HN 0.071 nan 8.150 nan 0.000 0.402 108 L N 2.030 123.284 121.223 0.051 0.000 2.385 108 L HA 0.781 5.121 4.340 0.000 0.000 0.273 108 L C -1.444 175.422 176.870 -0.006 0.000 0.990 108 L CA -0.300 54.507 54.840 -0.055 0.000 0.821 108 L CB 1.516 43.403 42.059 -0.286 0.000 1.279 108 L HN 0.607 nan 8.230 nan 0.000 0.412 109 I N 6.340 126.914 120.570 0.006 0.000 2.382 109 I HA 0.363 4.534 4.170 0.000 0.000 0.285 109 I C -0.564 175.527 176.117 -0.044 0.000 1.007 109 I CA -0.373 60.938 61.300 0.017 0.000 1.142 109 I CB 1.400 39.411 38.000 0.019 0.000 1.289 109 I HN 0.499 nan 8.210 nan 0.000 0.453 110 I N 6.308 126.823 120.570 -0.091 0.000 2.291 110 I HA 0.293 4.463 4.170 0.000 0.000 0.292 110 I C 0.687 176.774 176.117 -0.050 0.000 1.064 110 I CA 0.072 61.308 61.300 -0.106 0.000 1.269 110 I CB 1.037 38.846 38.000 -0.319 0.000 1.418 110 I HN 0.652 nan 8.210 nan 0.000 0.485 111 A N 3.903 126.712 122.820 -0.019 0.000 3.105 111 A HA 0.248 4.568 4.320 0.000 0.000 0.297 111 A C 1.128 178.713 177.584 0.001 0.000 0.977 111 A CA -0.403 51.626 52.037 -0.013 0.000 1.020 111 A CB -0.461 18.517 19.000 -0.037 0.000 1.098 111 A HN 0.725 nan 8.150 nan 0.000 0.497 112 T N -2.931 111.651 114.554 0.046 0.000 3.160 112 T HA 0.375 4.725 4.350 0.000 0.000 0.257 112 T C 1.496 176.227 174.700 0.052 0.000 1.147 112 T CA 0.906 63.041 62.100 0.058 0.000 1.064 112 T CB -0.372 68.577 68.868 0.136 0.000 0.949 112 T HN 1.783 nan 8.240 nan 0.000 0.526 113 G N 1.895 110.727 108.800 0.053 0.000 2.596 113 G HA2 0.116 4.076 3.960 0.000 0.000 0.295 113 G HA3 0.116 4.076 3.960 0.000 0.000 0.295 113 G C 0.031 174.974 174.900 0.072 0.000 1.240 113 G CA 0.197 45.328 45.100 0.051 0.000 0.985 113 G HN 1.579 nan 8.290 nan 0.000 0.555 114 A N -1.942 120.905 122.820 0.045 0.000 2.609 114 A HA 0.856 5.176 4.320 0.000 0.000 0.291 114 A C -0.249 177.391 177.584 0.093 0.000 1.096 114 A CA 0.853 52.933 52.037 0.072 0.000 0.684 114 A CB 1.372 20.436 19.000 0.106 0.000 1.282 114 A HN 1.775 nan 8.150 nan 0.000 0.412 115 S N 0.001 115.797 115.700 0.159 0.000 2.621 115 S HA 0.721 5.191 4.470 0.000 0.000 0.302 115 S C 0.383 175.169 174.600 0.311 0.000 1.093 115 S CA 0.020 58.344 58.200 0.207 0.000 1.017 115 S CB 1.648 64.938 63.200 0.150 0.000 1.077 115 S HN 1.698 nan 8.310 nan 0.000 0.517 116 A N 1.846 124.831 122.820 0.275 0.000 2.540 116 A HA 0.291 4.611 4.320 0.000 0.000 0.239 116 A C 0.431 177.969 177.584 -0.075 0.000 1.061 116 A CA 0.166 52.215 52.037 0.020 0.000 0.758 116 A CB -0.106 18.878 19.000 -0.026 0.000 0.991 116 A HN 0.775 nan 8.150 nan 0.000 0.502 117 R N 1.595 121.950 120.500 -0.242 0.000 2.457 117 R HA 0.567 4.907 4.340 0.000 0.000 0.284 117 R C -1.459 174.661 176.300 -0.299 0.000 1.024 117 R CA -0.194 55.823 56.100 -0.138 0.000 1.025 117 R CB 0.498 30.742 30.300 -0.094 0.000 1.063 117 R HN 0.708 nan 8.270 nan 0.000 0.493 118 Y N 2.047 122.349 120.300 0.002 0.000 2.598 118 Y HA 0.250 4.800 4.550 0.000 0.000 0.340 118 Y C 0.873 176.781 175.900 0.013 0.000 1.038 118 Y CA -0.855 57.251 58.100 0.010 0.000 1.100 118 Y CB 1.816 40.285 38.460 0.016 0.000 1.281 118 Y HN 0.431 nan 8.280 nan 0.000 0.488 119 L N 0.932 122.279 121.223 0.208 0.000 2.072 119 L HA 0.078 4.418 4.340 0.000 0.000 0.205 119 L C 1.391 178.322 176.870 0.101 0.000 1.079 119 L CA 1.490 56.402 54.840 0.119 0.000 0.752 119 L CB -0.366 41.753 42.059 0.101 0.000 0.906 119 L HN 1.079 nan 8.230 nan 0.000 0.436 120 G N -0.675 108.192 108.800 0.110 0.000 2.154 120 G HA2 -0.168 3.792 3.960 0.000 0.000 0.186 120 G HA3 -0.168 3.792 3.960 0.000 0.000 0.186 120 G C -0.278 174.644 174.900 0.038 0.000 1.000 120 G CA -0.657 44.479 45.100 0.060 0.000 0.664 120 G HN 0.015 nan 8.290 nan 0.000 0.513 121 L N 1.807 123.059 121.223 0.049 0.000 2.331 121 L HA 0.391 4.732 4.340 0.000 0.000 0.278 121 L C 0.029 176.911 176.870 0.021 0.000 1.106 121 L CA -1.742 53.121 54.840 0.037 0.000 0.824 121 L CB 0.815 42.904 42.059 0.051 0.000 1.142 121 L HN -0.038 nan 8.230 nan 0.000 0.443 122 P HA -0.150 nan 4.420 nan 0.000 0.217 122 P C 1.314 178.614 177.300 -0.000 0.000 1.150 122 P CA 1.301 64.394 63.100 -0.012 0.000 0.832 122 P CB 0.239 31.929 31.700 -0.017 0.000 0.787 123 S N 0.150 115.878 115.700 0.046 0.000 2.400 123 S HA -0.207 4.263 4.470 0.000 0.000 0.232 123 S C 2.172 176.884 174.600 0.187 0.000 1.025 123 S CA 1.184 59.463 58.200 0.131 0.000 0.993 123 S CB -1.198 62.093 63.200 0.153 0.000 0.808 123 S HN 0.241 nan 8.310 nan 0.000 0.478 124 E N 0.943 121.206 120.200 0.104 0.000 2.047 124 E HA -0.173 4.177 4.350 0.000 0.000 0.191 124 E C 2.227 178.845 176.600 0.029 0.000 0.987 124 E CA 1.051 57.508 56.400 0.094 0.000 0.799 124 E CB -0.090 29.662 29.700 0.086 0.000 0.752 124 E HN 0.487 nan 8.360 nan 0.000 0.449 125 E N 0.189 120.366 120.200 -0.038 0.000 2.046 125 E HA -0.129 4.221 4.350 0.000 0.000 0.190 125 E C 1.971 178.510 176.600 -0.101 0.000 0.982 125 E CA 0.942 57.280 56.400 -0.103 0.000 0.800 125 E CB -0.180 29.455 29.700 -0.108 0.000 0.756 125 E HN 0.323 nan 8.360 nan 0.000 0.449 126 A N -0.093 122.651 122.820 -0.126 0.000 1.986 126 A HA -0.164 4.156 4.320 0.000 0.000 0.220 126 A C 1.672 179.000 177.584 -0.427 0.000 1.171 126 A CA 1.276 53.137 52.037 -0.294 0.000 0.640 126 A CB -0.541 18.226 19.000 -0.389 0.000 0.811 126 A HN 0.207 nan 8.150 nan 0.000 0.451 127 F N -0.355 119.565 119.950 -0.049 0.000 2.678 127 F HA 0.225 4.752 4.527 0.000 0.000 0.305 127 F C 0.576 176.346 175.800 -0.049 0.000 1.090 127 F CA -0.293 57.679 58.000 -0.046 0.000 1.272 127 F CB 0.282 39.259 39.000 -0.039 0.000 1.060 127 F HN -0.059 nan 8.300 nan 0.000 0.576 128 K N 0.801 121.242 120.400 0.068 0.000 2.453 128 K HA 0.265 4.585 4.320 0.000 0.000 0.280 128 K C 1.178 177.793 176.600 0.024 0.000 1.045 128 K CA 1.030 57.334 56.287 0.028 0.000 1.059 128 K CB -0.119 32.345 32.500 -0.060 0.000 0.901 128 K HN 0.418 nan 8.250 nan 0.000 0.475 129 G N 3.327 112.151 108.800 0.040 0.000 2.232 129 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 129 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 129 G C 0.503 175.393 174.900 -0.016 0.000 0.996 129 G CA -0.240 44.867 45.100 0.012 0.000 0.626 129 G HN 0.638 nan 8.290 nan 0.000 0.509 130 R N -0.010 120.518 120.500 0.046 0.000 2.629 130 R HA 0.530 4.871 4.340 0.000 0.000 0.408 130 R C 1.424 177.775 176.300 0.084 0.000 1.057 130 R CA 0.583 56.717 56.100 0.058 0.000 1.119 130 R CB 1.037 31.427 30.300 0.150 0.000 1.403 130 R HN 0.974 nan 8.270 nan 0.000 0.576 131 G N 0.163 109.000 108.800 0.062 0.000 3.617 131 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 131 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 131 G C -0.267 174.584 174.900 -0.081 0.000 0.967 131 G CA -0.500 44.606 45.100 0.012 0.000 0.878 131 G HN 0.018 nan 8.290 nan 0.000 0.439 132 V N 2.245 122.156 119.914 -0.006 0.000 2.364 132 V HA 0.735 4.855 4.120 0.000 0.000 0.272 132 V C 0.165 176.265 176.094 0.011 0.000 1.036 132 V CA 0.121 62.415 62.300 -0.009 0.000 0.880 132 V CB 1.109 32.986 31.823 0.091 0.000 0.991 132 V HN 0.456 nan 8.190 nan 0.000 0.460 133 S N 3.409 119.070 115.700 -0.066 0.000 2.599 133 S HA 0.800 5.270 4.470 0.000 0.000 0.287 133 S C 0.579 175.316 174.600 0.227 0.000 1.105 133 S CA 0.237 58.481 58.200 0.073 0.000 0.899 133 S CB 2.234 65.446 63.200 0.019 0.000 1.100 133 S HN 0.837 nan 8.310 nan 0.000 0.482 134 A N 1.638 124.643 122.820 0.309 0.000 2.108 134 A HA 0.497 4.817 4.320 0.000 0.000 0.206 134 A C 0.805 178.556 177.584 0.278 0.000 1.212 134 A CA 0.241 52.431 52.037 0.255 0.000 0.843 134 A CB -0.138 18.994 19.000 0.221 0.000 0.902 134 A HN 0.746 nan 8.150 nan 0.000 0.477 135 S N -0.564 115.335 115.700 0.332 0.000 2.566 135 S HA 0.576 5.047 4.470 0.000 0.000 0.324 135 S C 0.865 175.649 174.600 0.307 0.000 1.081 135 S CA 0.004 58.350 58.200 0.244 0.000 1.105 135 S CB 1.251 64.552 63.200 0.169 0.000 0.981 135 S HN 0.624 nan 8.310 nan 0.000 0.464 136 A N 3.860 126.701 122.820 0.034 0.000 1.897 136 A HA 0.012 4.332 4.320 0.000 0.000 0.215 136 A C 2.192 179.820 177.584 0.074 0.000 1.181 136 A CA 2.073 53.975 52.037 -0.224 0.000 0.620 136 A CB -1.428 17.229 19.000 -0.572 0.000 0.821 136 A HN 0.784 nan 8.150 nan 0.000 0.443 137 T N -1.684 112.809 114.554 -0.102 0.000 2.822 137 T HA -0.203 4.147 4.350 0.000 0.000 0.270 137 T C 1.692 176.427 174.700 0.059 0.000 1.064 137 T CA 2.007 64.014 62.100 -0.155 0.000 1.131 137 T CB -0.620 68.103 68.868 -0.241 0.000 0.858 137 T HN 0.541 nan 8.240 nan 0.000 0.483 138 C N 0.479 119.861 119.300 0.137 0.000 2.520 138 C HA 0.204 4.664 4.460 0.000 0.000 0.291 138 C C 2.099 177.256 174.990 0.278 0.000 1.364 138 C CA 0.194 59.318 59.018 0.177 0.000 1.781 138 C CB -0.208 27.647 27.740 0.191 0.000 2.171 138 C HN 0.576 nan 8.230 nan 0.000 0.516 139 D N 0.382 121.062 120.400 0.466 0.000 2.379 139 D HA 0.098 4.738 4.640 0.000 0.000 0.208 139 D C 2.004 178.746 176.300 0.737 0.000 1.065 139 D CA 0.570 54.984 54.000 0.690 0.000 0.848 139 D CB -0.529 40.783 40.800 0.852 0.000 0.949 139 D HN 0.499 nan 8.370 nan 0.000 0.509 140 G N 0.843 110.000 108.800 0.596 0.000 2.516 140 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 140 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 140 G C 1.312 176.419 174.900 0.346 0.000 1.107 140 G CA 0.223 45.643 45.100 0.532 0.000 0.747 140 G HN 0.265 nan 8.290 nan 0.000 0.567 141 F N 1.375 121.318 119.950 -0.011 0.000 2.126 141 F HA 0.006 4.533 4.527 0.000 0.000 0.299 141 F C 1.782 177.385 175.800 -0.328 0.000 1.096 141 F CA 0.834 58.677 58.000 -0.262 0.000 1.255 141 F CB -0.319 38.368 39.000 -0.522 0.000 0.997 141 F HN 0.110 nan 8.300 nan 0.000 0.479 142 F N -1.008 118.769 119.950 -0.289 0.000 2.805 142 F HA -0.044 4.483 4.527 0.000 0.000 0.301 142 F C 0.413 175.678 175.800 -0.892 0.000 1.196 142 F CA 0.422 58.007 58.000 -0.691 0.000 1.439 142 F CB -1.201 37.407 39.000 -0.654 0.000 1.117 142 F HN 0.023 nan 8.300 nan 0.000 0.581 143 Y N -0.797 119.540 120.300 0.061 0.000 2.716 143 Y HA 0.297 4.847 4.550 0.000 0.000 0.260 143 Y C 0.647 176.544 175.900 -0.004 0.000 1.141 143 Y CA -1.289 56.852 58.100 0.069 0.000 1.168 143 Y CB -0.215 38.348 38.460 0.171 0.000 1.189 143 Y HN -0.243 nan 8.280 nan 0.000 0.549 144 R N 2.366 122.844 120.500 -0.036 0.000 2.480 144 R HA -0.057 4.283 4.340 0.000 0.000 0.303 144 R C 0.099 176.398 176.300 -0.002 0.000 0.985 144 R CA 0.435 56.509 56.100 -0.044 0.000 1.051 144 R CB -0.020 30.205 30.300 -0.125 0.000 0.935 144 R HN 0.483 nan 8.270 nan 0.000 0.410 145 N N 2.143 120.852 118.700 0.016 0.000 2.721 145 N HA -0.211 4.529 4.740 0.000 0.000 0.249 145 N C -0.856 174.682 175.510 0.047 0.000 1.072 145 N CA 1.221 54.285 53.050 0.023 0.000 0.710 145 N CB -0.643 37.847 38.487 0.004 0.000 0.993 145 N HN 0.661 nan 8.380 nan 0.000 0.547 146 Q N -0.356 119.497 119.800 0.089 0.000 2.484 146 Q HA 0.415 4.755 4.340 0.000 0.000 0.285 146 Q C -0.376 175.702 176.000 0.130 0.000 1.097 146 Q CA -0.854 55.018 55.803 0.114 0.000 0.802 146 Q CB 2.130 30.966 28.738 0.164 0.000 1.444 146 Q HN 0.029 nan 8.270 nan 0.000 0.429 147 K N 0.831 121.300 120.400 0.116 0.000 2.322 147 K HA 0.468 4.788 4.320 0.000 0.000 0.283 147 K C -0.964 175.692 176.600 0.094 0.000 1.042 147 K CA -0.229 56.136 56.287 0.130 0.000 0.958 147 K CB 1.282 33.850 32.500 0.114 0.000 0.984 147 K HN 0.229 nan 8.250 nan 0.000 0.473 148 V N 1.448 121.428 119.914 0.110 0.000 3.049 148 V HA 0.708 4.828 4.120 0.000 0.000 0.309 148 V C -1.505 174.650 176.094 0.102 0.000 1.148 148 V CA -0.605 61.695 62.300 0.001 0.000 0.990 148 V CB 2.094 33.867 31.823 -0.084 0.000 1.039 148 V HN 0.914 nan 8.190 nan 0.000 0.430 149 A N 4.317 127.162 122.820 0.041 0.000 2.337 149 A HA 0.950 5.270 4.320 0.000 0.000 0.331 149 A C -1.259 176.423 177.584 0.163 0.000 1.137 149 A CA -0.581 51.521 52.037 0.108 0.000 0.807 149 A CB 1.949 20.960 19.000 0.018 0.000 1.250 149 A HN 1.086 nan 8.150 nan 0.000 0.468 150 V N 1.840 121.858 119.914 0.172 0.000 2.760 150 V HA 0.543 4.663 4.120 0.000 0.000 0.309 150 V C -0.743 175.438 176.094 0.145 0.000 1.077 150 V CA -0.358 62.048 62.300 0.176 0.000 0.910 150 V CB 1.811 33.717 31.823 0.137 0.000 1.008 150 V HN 0.845 nan 8.190 nan 0.000 0.424 151 I N 3.287 123.931 120.570 0.123 0.000 2.447 151 I HA 0.889 5.059 4.170 0.000 0.000 0.287 151 I C -0.110 176.064 176.117 0.095 0.000 1.023 151 I CA 0.292 61.661 61.300 0.115 0.000 1.083 151 I CB 1.433 39.485 38.000 0.086 0.000 1.245 151 I HN 0.909 nan 8.210 nan 0.000 0.434 152 G N 3.608 112.483 108.800 0.124 0.000 2.321 152 G HA2 0.259 4.219 3.960 0.000 0.000 0.339 152 G HA3 0.259 4.219 3.960 0.000 0.000 0.339 152 G C -0.265 174.597 174.900 -0.062 0.000 1.518 152 G CA -0.264 44.875 45.100 0.065 0.000 0.994 152 G HN 0.897 nan 8.290 nan 0.000 0.668 153 G N -0.722 107.869 108.800 -0.348 0.000 3.519 153 G HA2 0.627 4.587 3.960 0.000 0.000 0.269 153 G HA3 0.627 4.587 3.960 0.000 0.000 0.269 153 G C 0.766 175.625 174.900 -0.070 0.000 1.028 153 G CA 1.156 45.896 45.100 -0.600 0.000 0.809 153 G HN 1.264 nan 8.290 nan 0.000 0.521 154 G N -0.063 108.714 108.800 -0.039 0.000 2.532 154 G HA2 0.260 4.220 3.960 0.000 0.000 0.291 154 G HA3 0.260 4.220 3.960 0.000 0.000 0.291 154 G C 0.786 175.682 174.900 -0.006 0.000 1.349 154 G CA -0.405 44.698 45.100 0.006 0.000 1.038 154 G HN -0.005 nan 8.290 nan 0.000 0.518 155 N N -0.528 118.176 118.700 0.006 0.000 2.104 155 N HA -0.124 4.616 4.740 0.000 0.000 0.190 155 N C 2.433 177.936 175.510 -0.012 0.000 1.024 155 N CA 1.827 54.874 53.050 -0.005 0.000 0.853 155 N CB -0.440 38.056 38.487 0.015 0.000 1.008 155 N HN 0.453 nan 8.380 nan 0.000 0.424 156 T N 0.818 115.377 114.554 0.008 0.000 2.746 156 T HA -0.061 4.289 4.350 0.000 0.000 0.267 156 T C 1.948 176.636 174.700 -0.019 0.000 1.039 156 T CA 1.368 63.471 62.100 0.006 0.000 1.142 156 T CB -0.307 68.581 68.868 0.034 0.000 0.866 156 T HN 0.335 nan 8.240 nan 0.000 0.444 157 A N 1.210 124.016 122.820 -0.023 0.000 1.841 157 A HA -0.021 4.299 4.320 0.000 0.000 0.214 157 A C 2.612 180.158 177.584 -0.063 0.000 1.195 157 A CA 1.414 53.437 52.037 -0.024 0.000 0.611 157 A CB -1.134 17.862 19.000 -0.007 0.000 0.835 157 A HN 0.313 nan 8.150 nan 0.000 0.443 158 V N 0.524 120.369 119.914 -0.116 0.000 2.252 158 V HA -0.338 3.782 4.120 0.000 0.000 0.249 158 V C 2.466 178.498 176.094 -0.103 0.000 1.056 158 V CA 2.483 64.677 62.300 -0.178 0.000 1.022 158 V CB -1.087 30.597 31.823 -0.232 0.000 0.641 158 V HN 0.635 nan 8.190 nan 0.000 0.445 159 E N -0.258 119.902 120.200 -0.067 0.000 2.085 159 E HA -0.258 4.092 4.350 0.000 0.000 0.194 159 E C 2.265 178.859 176.600 -0.011 0.000 0.994 159 E CA 1.533 57.912 56.400 -0.036 0.000 0.801 159 E CB -0.203 29.476 29.700 -0.035 0.000 0.743 159 E HN 0.696 nan 8.360 nan 0.000 0.453 160 E N 0.480 120.658 120.200 -0.036 0.000 2.110 160 E HA -0.165 4.185 4.350 0.000 0.000 0.193 160 E C 2.094 178.679 176.600 -0.025 0.000 0.988 160 E CA 0.790 57.164 56.400 -0.043 0.000 0.804 160 E CB -0.083 29.556 29.700 -0.101 0.000 0.745 160 E HN 0.207 nan 8.360 nan 0.000 0.458 161 A N 1.154 123.951 122.820 -0.038 0.000 1.877 161 A HA -0.168 4.152 4.320 0.000 0.000 0.216 161 A C 2.108 179.668 177.584 -0.040 0.000 1.186 161 A CA 0.990 53.003 52.037 -0.040 0.000 0.620 161 A CB -0.456 18.506 19.000 -0.064 0.000 0.822 161 A HN 0.122 nan 8.150 nan 0.000 0.443 162 L N -1.724 119.478 121.223 -0.035 0.000 2.083 162 L HA -0.130 4.210 4.340 0.000 0.000 0.209 162 L C 2.339 179.216 176.870 0.012 0.000 1.083 162 L CA 1.937 56.763 54.840 -0.024 0.000 0.752 162 L CB -1.266 40.780 42.059 -0.021 0.000 0.899 162 L HN 0.625 nan 8.230 nan 0.000 0.433 163 Y N -1.169 119.081 120.300 -0.083 0.000 2.184 163 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 163 Y C 2.319 178.174 175.900 -0.075 0.000 1.129 163 Y CA 1.268 59.322 58.100 -0.077 0.000 1.144 163 Y CB -0.236 38.167 38.460 -0.094 0.000 0.995 163 Y HN 0.050 nan 8.280 nan 0.000 0.513 164 L N 0.210 121.347 121.223 -0.143 0.000 2.127 164 L HA -0.198 4.142 4.340 0.000 0.000 0.211 164 L C 2.816 179.589 176.870 -0.162 0.000 1.089 164 L CA 2.037 56.758 54.840 -0.200 0.000 0.757 164 L CB -1.719 40.277 42.059 -0.105 0.000 0.899 164 L HN 0.438 nan 8.230 nan 0.000 0.434 165 S N 0.098 115.726 115.700 -0.119 0.000 2.423 165 S HA -0.195 4.275 4.470 0.000 0.000 0.238 165 S C 1.517 176.056 174.600 -0.102 0.000 1.028 165 S CA 1.655 59.800 58.200 -0.091 0.000 1.000 165 S CB -0.260 62.896 63.200 -0.074 0.000 0.797 165 S HN 0.594 nan 8.310 nan 0.000 0.487 166 N N 0.186 118.794 118.700 -0.153 0.000 2.280 166 N HA 0.301 5.042 4.740 0.000 0.000 0.192 166 N C 1.082 176.508 175.510 -0.140 0.000 1.109 166 N CA 0.263 53.233 53.050 -0.133 0.000 0.855 166 N CB 0.237 38.643 38.487 -0.135 0.000 0.974 166 N HN 0.497 nan 8.380 nan 0.000 0.482 167 I N -0.157 120.319 120.570 -0.157 0.000 3.366 167 I HA 0.190 4.360 4.170 0.000 0.000 0.267 167 I C 0.898 176.997 176.117 -0.030 0.000 1.149 167 I CA -0.004 61.230 61.300 -0.110 0.000 1.436 167 I CB -0.034 37.877 38.000 -0.148 0.000 1.379 167 I HN -0.081 nan 8.210 nan 0.000 0.460 168 A N 0.844 123.662 122.820 -0.003 0.000 2.304 168 A HA 0.292 4.612 4.320 0.000 0.000 0.271 168 A C 1.407 179.005 177.584 0.023 0.000 1.091 168 A CA 0.299 52.366 52.037 0.051 0.000 0.812 168 A CB 0.416 19.468 19.000 0.086 0.000 1.056 168 A HN 0.381 nan 8.150 nan 0.000 0.489 169 S N 0.052 115.778 115.700 0.042 0.000 2.368 169 S HA -0.031 4.439 4.470 0.000 0.000 0.224 169 S C 0.485 175.098 174.600 0.021 0.000 1.029 169 S CA 1.128 59.345 58.200 0.028 0.000 0.988 169 S CB -0.448 62.776 63.200 0.041 0.000 0.838 169 S HN 0.928 nan 8.310 nan 0.000 0.462 170 E N -0.296 119.930 120.200 0.043 0.000 2.343 170 E HA 0.622 4.972 4.350 0.000 0.000 0.278 170 E C -1.848 174.770 176.600 0.031 0.000 0.910 170 E CA -1.176 55.228 56.400 0.007 0.000 0.757 170 E CB 2.046 31.752 29.700 0.009 0.000 1.218 170 E HN 0.009 nan 8.360 nan 0.000 0.435 171 V N 2.461 122.338 119.914 -0.063 0.000 2.459 171 V HA 0.316 4.436 4.120 0.000 0.000 0.295 171 V C -0.544 175.482 176.094 -0.112 0.000 1.029 171 V CA -0.709 61.586 62.300 -0.010 0.000 0.874 171 V CB 1.429 33.240 31.823 -0.021 0.000 0.985 171 V HN 0.674 nan 8.190 nan 0.000 0.438 172 H N 5.128 124.263 119.070 0.107 0.000 2.685 172 H HA 0.385 4.941 4.556 0.000 0.000 0.307 172 H C -0.651 174.807 175.328 0.216 0.000 1.017 172 H CA -0.421 55.754 56.048 0.211 0.000 1.237 172 H CB 2.028 31.949 29.762 0.265 0.000 1.409 172 H HN 0.436 nan 8.280 nan 0.000 0.488 173 L N 5.651 127.029 121.223 0.259 0.000 2.278 173 L HA 0.310 4.650 4.340 0.000 0.000 0.287 173 L C -0.345 176.730 176.870 0.341 0.000 1.072 173 L CA -0.499 54.486 54.840 0.242 0.000 0.819 173 L CB 0.339 42.495 42.059 0.162 0.000 1.176 173 L HN 0.474 nan 8.230 nan 0.000 0.435 174 I N 4.114 124.860 120.570 0.293 0.000 2.412 174 I HA 0.354 4.524 4.170 0.000 0.000 0.296 174 I C -0.623 175.677 176.117 0.306 0.000 0.987 174 I CA -0.473 60.991 61.300 0.273 0.000 1.180 174 I CB 1.494 39.587 38.000 0.155 0.000 1.340 174 I HN 0.526 nan 8.210 nan 0.000 0.455 175 H N 4.391 123.525 119.070 0.106 0.000 3.038 175 H HA 0.406 4.962 4.556 0.000 0.000 0.362 175 H C -0.058 175.247 175.328 -0.040 0.000 1.167 175 H CA -1.078 54.983 56.048 0.021 0.000 1.197 175 H CB 1.591 31.311 29.762 -0.069 0.000 1.840 175 H HN 0.460 nan 8.280 nan 0.000 0.540 176 R N 1.731 122.019 120.500 -0.353 0.000 2.303 176 R HA 0.031 4.372 4.340 0.000 0.000 0.225 176 R C 0.129 176.133 176.300 -0.494 0.000 1.114 176 R CA 1.022 56.908 56.100 -0.356 0.000 1.007 176 R CB 0.179 30.344 30.300 -0.225 0.000 0.861 176 R HN 0.461 nan 8.270 nan 0.000 0.471 177 R N -1.675 118.301 120.500 -0.874 0.000 3.080 177 R HA 0.149 4.489 4.340 0.000 0.000 0.248 177 R C -0.126 175.930 176.300 -0.407 0.000 1.324 177 R CA -0.849 54.929 56.100 -0.535 0.000 1.036 177 R CB 0.293 30.308 30.300 -0.475 0.000 1.360 177 R HN -0.212 nan 8.270 nan 0.000 0.479 178 D N -0.922 119.322 120.400 -0.260 0.000 2.389 178 D HA 0.182 4.822 4.640 0.000 0.000 0.206 178 D C -0.174 176.012 176.300 -0.190 0.000 1.055 178 D CA 0.396 54.289 54.000 -0.178 0.000 0.856 178 D CB 0.565 41.308 40.800 -0.095 0.000 0.957 178 D HN 0.528 nan 8.370 nan 0.000 0.509 179 G N -0.555 108.123 108.800 -0.204 0.000 2.448 179 G HA2 0.503 4.463 3.960 0.000 0.000 0.324 179 G HA3 0.503 4.463 3.960 0.000 0.000 0.324 179 G C -1.102 173.721 174.900 -0.129 0.000 1.203 179 G CA -0.511 44.521 45.100 -0.113 0.000 0.954 179 G HN -0.061 nan 8.290 nan 0.000 0.480 180 F N -0.374 119.650 119.950 0.123 0.000 2.458 180 F HA 0.459 4.987 4.527 0.000 0.000 0.330 180 F C 1.589 177.403 175.800 0.023 0.000 1.082 180 F CA -1.108 56.919 58.000 0.044 0.000 0.995 180 F CB 2.571 41.563 39.000 -0.014 0.000 1.170 180 F HN 0.590 nan 8.300 nan 0.000 0.478 181 R N 1.100 121.718 120.500 0.197 0.000 2.334 181 R HA 0.593 4.933 4.340 0.000 0.000 0.216 181 R C 0.379 176.727 176.300 0.080 0.000 0.905 181 R CA 0.020 56.186 56.100 0.111 0.000 1.064 181 R CB -0.027 30.318 30.300 0.075 0.000 1.046 181 R HN 0.503 nan 8.270 nan 0.000 0.508 182 A N 1.752 124.619 122.820 0.079 0.000 2.386 182 A HA 0.076 4.396 4.320 0.000 0.000 0.246 182 A C -0.216 177.384 177.584 0.027 0.000 1.089 182 A CA -0.356 51.697 52.037 0.026 0.000 0.790 182 A CB 0.166 19.149 19.000 -0.029 0.000 1.042 182 A HN 0.443 nan 8.150 nan 0.000 0.497 183 E N 0.140 120.349 120.200 0.014 0.000 2.467 183 E HA -0.029 4.321 4.350 0.000 0.000 0.264 183 E C 0.651 177.258 176.600 0.010 0.000 1.020 183 E CA -0.253 56.157 56.400 0.016 0.000 0.945 183 E CB 0.491 30.198 29.700 0.013 0.000 0.942 183 E HN 0.495 nan 8.360 nan 0.000 0.449 184 K N 2.426 122.836 120.400 0.017 0.000 2.009 184 K HA -0.206 4.114 4.320 0.000 0.000 0.210 184 K C 1.978 178.579 176.600 0.002 0.000 1.049 184 K CA 0.989 57.285 56.287 0.015 0.000 0.929 184 K CB -0.536 31.975 32.500 0.018 0.000 0.714 184 K HN 0.523 nan 8.250 nan 0.000 0.440 185 I N 1.389 121.960 120.570 0.002 0.000 2.290 185 I HA -0.287 3.884 4.170 0.000 0.000 0.253 185 I C 1.786 177.894 176.117 -0.014 0.000 1.112 185 I CA 1.347 62.645 61.300 -0.003 0.000 1.377 185 I CB -0.162 37.838 38.000 0.000 0.000 1.060 185 I HN 0.006 nan 8.210 nan 0.000 0.428 186 L N -0.269 120.941 121.223 -0.021 0.000 2.168 186 L HA 0.065 4.406 4.340 0.000 0.000 0.203 186 L C 2.329 179.156 176.870 -0.072 0.000 1.078 186 L CA 1.414 56.228 54.840 -0.043 0.000 0.780 186 L CB -0.627 41.404 42.059 -0.046 0.000 0.939 186 L HN 0.184 nan 8.230 nan 0.000 0.451 187 I N -0.436 120.095 120.570 -0.065 0.000 2.335 187 I HA -0.361 3.810 4.170 0.000 0.000 0.251 187 I C 2.503 178.586 176.117 -0.057 0.000 1.129 187 I CA 1.268 62.519 61.300 -0.083 0.000 1.402 187 I CB -0.233 37.763 38.000 -0.006 0.000 1.069 187 I HN 0.295 nan 8.210 nan 0.000 0.424 188 K N 1.228 121.610 120.400 -0.031 0.000 2.025 188 K HA -0.162 4.159 4.320 0.000 0.000 0.207 188 K C 2.298 178.877 176.600 -0.034 0.000 1.049 188 K CA 1.275 57.549 56.287 -0.021 0.000 0.933 188 K CB -0.025 32.469 32.500 -0.011 0.000 0.714 188 K HN 0.161 nan 8.250 nan 0.000 0.438 189 R N 0.461 120.937 120.500 -0.041 0.000 2.105 189 R HA -0.166 4.175 4.340 0.000 0.000 0.239 189 R C 2.384 178.647 176.300 -0.062 0.000 1.135 189 R CA 1.358 57.432 56.100 -0.044 0.000 0.967 189 R CB -0.523 29.753 30.300 -0.041 0.000 0.861 189 R HN 0.217 nan 8.270 nan 0.000 0.442 190 L N 0.636 121.803 121.223 -0.093 0.000 1.961 190 L HA -0.192 4.148 4.340 0.000 0.000 0.210 190 L C 2.131 178.948 176.870 -0.089 0.000 1.072 190 L CA 1.903 56.666 54.840 -0.128 0.000 0.749 190 L CB -0.422 41.495 42.059 -0.237 0.000 0.889 190 L HN 0.079 nan 8.230 nan 0.000 0.432 191 M N -0.481 119.081 119.600 -0.064 0.000 2.080 191 M HA -0.240 4.240 4.480 0.000 0.000 0.260 191 M C 2.198 178.481 176.300 -0.027 0.000 1.068 191 M CA 2.081 57.364 55.300 -0.028 0.000 1.109 191 M CB -1.783 30.816 32.600 -0.002 0.000 1.342 191 M HN 0.482 nan 8.290 nan 0.000 0.405 192 D N 0.045 120.428 120.400 -0.028 0.000 2.228 192 D HA -0.199 4.441 4.640 0.000 0.000 0.203 192 D C 1.994 178.276 176.300 -0.030 0.000 0.988 192 D CA 1.443 55.428 54.000 -0.024 0.000 0.864 192 D CB 0.108 40.895 40.800 -0.022 0.000 0.928 192 D HN 0.311 nan 8.370 nan 0.000 0.469 193 K N -1.000 119.376 120.400 -0.041 0.000 2.323 193 K HA 0.094 4.414 4.320 0.000 0.000 0.197 193 K C 1.728 178.298 176.600 -0.050 0.000 1.043 193 K CA 0.115 56.375 56.287 -0.045 0.000 0.997 193 K CB 0.454 32.922 32.500 -0.053 0.000 0.807 193 K HN -0.004 nan 8.250 nan 0.000 0.497 194 V N 1.162 121.046 119.914 -0.049 0.000 2.453 194 V HA -0.172 3.948 4.120 0.000 0.000 0.247 194 V C 2.121 178.192 176.094 -0.038 0.000 1.048 194 V CA 1.784 64.055 62.300 -0.048 0.000 1.049 194 V CB -0.204 31.599 31.823 -0.033 0.000 0.672 194 V HN 0.395 nan 8.190 nan 0.000 0.457 195 E N 1.230 121.414 120.200 -0.028 0.000 2.158 195 E HA -0.119 4.231 4.350 0.000 0.000 0.191 195 E C 0.953 177.540 176.600 -0.022 0.000 0.982 195 E CA 1.353 57.740 56.400 -0.021 0.000 0.823 195 E CB 0.097 29.789 29.700 -0.014 0.000 0.766 195 E HN 0.888 nan 8.360 nan 0.000 0.468 196 N N -1.063 117.622 118.700 -0.025 0.000 2.471 196 N HA 0.209 4.950 4.740 0.000 0.000 0.270 196 N C 0.042 175.535 175.510 -0.028 0.000 1.490 196 N CA -0.281 52.755 53.050 -0.023 0.000 0.850 196 N CB 1.538 40.014 38.487 -0.018 0.000 1.411 196 N HN -0.008 nan 8.380 nan 0.000 0.488 197 G N 1.464 110.242 108.800 -0.036 0.000 3.257 197 G HA2 0.185 4.145 3.960 0.000 0.000 0.205 197 G HA3 0.185 4.145 3.960 0.000 0.000 0.205 197 G C -0.183 174.688 174.900 -0.050 0.000 1.234 197 G CA -0.438 44.638 45.100 -0.041 0.000 0.918 197 G HN 0.230 nan 8.290 nan 0.000 0.602 198 N N -0.215 118.450 118.700 -0.058 0.000 2.328 198 N HA 0.186 4.926 4.740 0.000 0.000 0.247 198 N C -0.390 175.053 175.510 -0.111 0.000 1.165 198 N CA -0.185 52.821 53.050 -0.072 0.000 0.873 198 N CB 0.461 38.916 38.487 -0.052 0.000 1.125 198 N HN 0.332 nan 8.380 nan 0.000 0.513 199 I N 1.059 121.563 120.570 -0.110 0.000 2.336 199 I HA 0.321 4.491 4.170 0.000 0.000 0.292 199 I C -0.553 175.467 176.117 -0.163 0.000 0.991 199 I CA -0.950 60.271 61.300 -0.131 0.000 1.227 199 I CB 1.144 39.088 38.000 -0.094 0.000 1.366 199 I HN -0.157 nan 8.210 nan 0.000 0.466 200 I N 7.262 127.678 120.570 -0.257 0.000 2.354 200 I HA 0.254 4.424 4.170 0.000 0.000 0.292 200 I C -0.302 175.705 176.117 -0.183 0.000 0.989 200 I CA -0.413 60.724 61.300 -0.272 0.000 1.188 200 I CB 1.304 39.036 38.000 -0.447 0.000 1.342 200 I HN 0.294 nan 8.210 nan 0.000 0.457 201 L N 6.842 127.977 121.223 -0.146 0.000 2.331 201 L HA 0.293 4.634 4.340 0.000 0.000 0.278 201 L C 0.058 176.830 176.870 -0.164 0.000 1.106 201 L CA 0.194 55.018 54.840 -0.025 0.000 0.824 201 L CB 0.002 42.105 42.059 0.074 0.000 1.142 201 L HN 0.451 nan 8.230 nan 0.000 0.443 202 H N 2.127 121.290 119.070 0.154 0.000 2.336 202 H HA 0.211 4.767 4.556 0.000 0.000 0.230 202 H C -0.001 175.383 175.328 0.093 0.000 1.426 202 H CA -0.274 55.845 56.048 0.118 0.000 1.359 202 H CB 0.550 30.389 29.762 0.127 0.000 1.555 202 H HN 0.604 nan 8.280 nan 0.000 0.512 203 T N -1.316 113.312 114.554 0.125 0.000 2.813 203 T HA 0.048 4.398 4.350 0.000 0.000 0.297 203 T C 0.733 175.433 174.700 -0.000 0.000 1.036 203 T CA -0.585 61.532 62.100 0.028 0.000 1.044 203 T CB 0.757 69.603 68.868 -0.036 0.000 0.993 203 T HN 0.526 nan 8.240 nan 0.000 0.535 204 N N 0.688 119.339 118.700 -0.081 0.000 2.725 204 N HA -0.156 4.584 4.740 0.000 0.000 0.251 204 N C -0.825 174.670 175.510 -0.026 0.000 1.031 204 N CA 0.524 53.529 53.050 -0.075 0.000 0.720 204 N CB -0.760 37.695 38.487 -0.054 0.000 0.930 204 N HN 0.505 nan 8.380 nan 0.000 0.543 205 R N -0.429 120.065 120.500 -0.010 0.000 2.725 205 R HA 0.721 5.061 4.340 0.000 0.000 0.277 205 R C -0.198 176.108 176.300 0.010 0.000 0.987 205 R CA -0.554 55.554 56.100 0.014 0.000 0.901 205 R CB 1.554 31.886 30.300 0.052 0.000 1.207 205 R HN 0.256 nan 8.270 nan 0.000 0.463 206 T N -1.712 112.845 114.554 0.005 0.000 2.893 206 T HA 0.382 4.732 4.350 0.000 0.000 0.293 206 T C -0.398 174.307 174.700 0.009 0.000 1.027 206 T CA -0.887 61.220 62.100 0.012 0.000 0.988 206 T CB 1.588 70.460 68.868 0.005 0.000 1.043 206 T HN 0.328 nan 8.240 nan 0.000 0.461 207 L N 2.745 123.979 121.223 0.017 0.000 2.597 207 L HA 0.252 4.592 4.340 0.000 0.000 0.271 207 L C 1.294 178.170 176.870 0.011 0.000 1.157 207 L CA 0.678 55.524 54.840 0.010 0.000 0.928 207 L CB -0.131 41.943 42.059 0.025 0.000 1.216 207 L HN 0.792 nan 8.230 nan 0.000 0.481 208 E N 3.406 123.605 120.200 -0.000 0.000 2.216 208 E HA 0.077 4.427 4.350 0.000 0.000 0.192 208 E C -0.061 176.544 176.600 0.008 0.000 0.973 208 E CA 0.380 56.782 56.400 0.003 0.000 0.851 208 E CB 0.590 30.288 29.700 -0.004 0.000 0.804 208 E HN 0.785 nan 8.360 nan 0.000 0.477 209 E N -0.758 119.444 120.200 0.003 0.000 2.401 209 E HA 0.186 4.536 4.350 0.000 0.000 0.283 209 E C -1.769 174.830 176.600 -0.001 0.000 1.053 209 E CA -0.329 56.079 56.400 0.014 0.000 0.842 209 E CB 1.585 31.294 29.700 0.014 0.000 1.222 209 E HN -0.211 nan 8.360 nan 0.000 0.429 210 V N 2.498 122.427 119.914 0.025 0.000 2.398 210 V HA 0.543 4.663 4.120 0.000 0.000 0.286 210 V C 0.235 176.308 176.094 -0.035 0.000 1.026 210 V CA -0.201 62.079 62.300 -0.033 0.000 0.868 210 V CB 1.211 33.040 31.823 0.009 0.000 0.982 210 V HN 0.766 nan 8.190 nan 0.000 0.443 211 T N 1.508 115.960 114.554 -0.169 0.000 2.940 211 T HA 0.962 5.313 4.350 0.000 0.000 0.288 211 T C -0.008 174.459 174.700 -0.388 0.000 1.033 211 T CA 0.078 62.098 62.100 -0.133 0.000 1.033 211 T CB 2.037 70.863 68.868 -0.070 0.000 1.079 211 T HN 1.386 nan 8.240 nan 0.000 0.496 212 G N 1.737 110.451 108.800 -0.143 0.000 2.325 212 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 212 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 212 G C -2.049 173.010 174.900 0.265 0.000 1.274 212 G CA -0.183 44.836 45.100 -0.135 0.000 0.857 212 G HN 1.035 nan 8.290 nan 0.000 0.499 213 D N -2.088 118.475 120.400 0.272 0.000 2.837 213 D HA 0.506 5.146 4.640 0.000 0.000 0.294 213 D C 1.007 177.431 176.300 0.206 0.000 1.158 213 D CA -0.589 53.534 54.000 0.205 0.000 1.073 213 D CB 0.437 41.293 40.800 0.093 0.000 1.419 213 D HN 0.285 nan 8.370 nan 0.000 0.584 214 Q N -1.027 118.828 119.800 0.091 0.000 2.181 214 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 214 Q C 1.435 177.474 176.000 0.065 0.000 0.980 214 Q CA 1.515 57.347 55.803 0.048 0.000 0.862 214 Q CB -0.265 28.482 28.738 0.015 0.000 0.905 214 Q HN 0.363 nan 8.270 nan 0.000 0.429 215 M N -1.085 118.557 119.600 0.070 0.000 2.659 215 M HA 0.190 4.670 4.480 0.000 0.000 0.243 215 M C 0.407 176.747 176.300 0.067 0.000 1.111 215 M CA 0.726 56.056 55.300 0.049 0.000 1.070 215 M CB 0.004 32.620 32.600 0.026 0.000 1.525 215 M HN 0.234 nan 8.290 nan 0.000 0.517 216 G N -1.542 107.352 108.800 0.156 0.000 2.315 216 G HA2 0.032 3.992 3.960 0.000 0.000 0.296 216 G HA3 0.032 3.992 3.960 0.000 0.000 0.296 216 G C -1.478 173.394 174.900 -0.046 0.000 1.289 216 G CA -0.856 44.337 45.100 0.155 0.000 0.996 216 G HN -0.094 nan 8.290 nan 0.000 0.487 217 V N 1.345 121.095 119.914 -0.273 0.000 2.508 217 V HA 0.449 4.569 4.120 0.000 0.000 0.281 217 V C 1.742 177.665 176.094 -0.284 0.000 1.041 217 V CA 1.173 63.131 62.300 -0.570 0.000 1.016 217 V CB 0.943 32.476 31.823 -0.484 0.000 0.984 217 V HN 1.425 nan 8.190 nan 0.000 0.478 218 T N 0.664 115.047 114.554 -0.285 0.000 2.990 218 T HA 0.493 4.843 4.350 0.000 0.000 0.249 218 T C 0.653 175.264 174.700 -0.148 0.000 1.039 218 T CA 0.459 62.467 62.100 -0.154 0.000 1.036 218 T CB 0.675 69.480 68.868 -0.105 0.000 0.994 218 T HN 1.075 nan 8.240 nan 0.000 0.489 219 G N 0.596 109.281 108.800 -0.193 0.000 2.441 219 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 219 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 219 G C -1.612 173.185 174.900 -0.171 0.000 1.393 219 G CA -0.189 44.812 45.100 -0.164 0.000 0.796 219 G HN 0.889 nan 8.290 nan 0.000 0.494 220 V N -2.852 116.971 119.914 -0.151 0.000 3.141 220 V HA 0.907 5.027 4.120 0.000 0.000 0.312 220 V C -0.766 175.262 176.094 -0.109 0.000 1.157 220 V CA -1.490 60.734 62.300 -0.127 0.000 1.041 220 V CB 2.116 33.863 31.823 -0.128 0.000 1.071 220 V HN 0.865 nan 8.190 nan 0.000 0.441 221 R N 1.935 122.388 120.500 -0.079 0.000 2.435 221 R HA 0.617 4.957 4.340 0.000 0.000 0.308 221 R C -1.482 174.785 176.300 -0.055 0.000 0.975 221 R CA -0.739 55.322 56.100 -0.065 0.000 0.867 221 R CB 1.648 31.923 30.300 -0.041 0.000 1.171 221 R HN 0.526 nan 8.270 nan 0.000 0.470 222 L N 1.957 123.140 121.223 -0.067 0.000 2.469 222 L HA 0.407 4.747 4.340 0.000 0.000 0.253 222 L C 1.629 178.485 176.870 -0.024 0.000 1.143 222 L CA 0.015 54.828 54.840 -0.046 0.000 0.804 222 L CB 0.453 42.477 42.059 -0.059 0.000 1.214 222 L HN 0.654 nan 8.230 nan 0.000 0.476 223 R N -0.624 119.869 120.500 -0.011 0.000 2.310 223 R HA 0.072 4.412 4.340 0.000 0.000 0.199 223 R C -0.762 175.536 176.300 -0.004 0.000 0.891 223 R CA 0.089 56.185 56.100 -0.007 0.000 1.060 223 R CB 0.764 31.060 30.300 -0.006 0.000 1.188 223 R HN 0.809 nan 8.270 nan 0.000 0.607 224 D N 0.332 120.731 120.400 -0.002 0.000 5.686 224 D HA -0.098 4.543 4.640 0.000 0.000 0.230 224 D C 0.264 176.556 176.300 -0.012 0.000 1.687 224 D CA 1.004 55.003 54.000 -0.003 0.000 1.416 224 D CB -0.294 40.507 40.800 0.002 0.000 0.574 224 D HN 0.380 nan 8.370 nan 0.000 0.304 225 T N 1.282 115.822 114.554 -0.023 0.000 3.085 225 T HA -0.042 4.308 4.350 0.000 0.000 0.263 225 T C 1.368 176.052 174.700 -0.027 0.000 1.127 225 T CA 1.026 63.108 62.100 -0.031 0.000 1.103 225 T CB 0.042 68.878 68.868 -0.053 0.000 0.921 225 T HN 0.441 nan 8.240 nan 0.000 0.510 226 Q N 1.020 120.806 119.800 -0.022 0.000 2.175 226 Q HA 0.366 4.706 4.340 0.000 0.000 0.225 226 Q C 0.011 176.004 176.000 -0.011 0.000 0.837 226 Q CA -0.228 55.564 55.803 -0.018 0.000 1.032 226 Q CB 0.300 29.026 28.738 -0.020 0.000 1.137 226 Q HN 0.660 nan 8.270 nan 0.000 0.483 227 N N -0.421 118.273 118.700 -0.009 0.000 3.029 227 N HA 0.033 4.773 4.740 0.000 0.000 0.198 227 N C -0.146 175.361 175.510 -0.005 0.000 1.444 227 N CA 0.043 53.089 53.050 -0.006 0.000 0.784 227 N CB 0.347 38.832 38.487 -0.003 0.000 1.539 227 N HN -0.112 nan 8.380 nan 0.000 0.582 228 S N 0.809 116.506 115.700 -0.006 0.000 2.511 228 S HA -0.251 4.219 4.470 0.000 0.000 0.282 228 S C 0.655 175.253 174.600 -0.004 0.000 1.179 228 S CA 2.224 60.420 58.200 -0.005 0.000 1.125 228 S CB -0.262 62.935 63.200 -0.004 0.000 1.035 228 S HN 0.848 nan 8.310 nan 0.000 0.452 229 D N -0.675 119.724 120.400 -0.003 0.000 3.008 229 D HA 0.249 4.889 4.640 0.000 0.000 0.312 229 D C 0.028 176.328 176.300 -0.001 0.000 1.361 229 D CA -0.328 53.671 54.000 -0.002 0.000 0.858 229 D CB -0.484 40.315 40.800 -0.002 0.000 1.098 229 D HN 0.229 nan 8.370 nan 0.000 0.482 230 N N 0.525 119.224 118.700 -0.001 0.000 2.236 230 N HA 0.089 4.829 4.740 0.000 0.000 0.196 230 N C 0.284 175.794 175.510 0.001 0.000 1.114 230 N CA -0.366 52.684 53.050 0.001 0.000 0.859 230 N CB -0.052 38.437 38.487 0.003 0.000 0.982 230 N HN 0.237 nan 8.380 nan 0.000 0.493 231 I N 2.567 123.135 120.570 -0.003 0.000 3.461 231 I HA -0.275 3.895 4.170 0.000 0.000 0.351 231 I C 0.508 176.620 176.117 -0.008 0.000 1.167 231 I CA 0.882 62.178 61.300 -0.007 0.000 1.677 231 I CB -0.138 37.857 38.000 -0.008 0.000 1.231 231 I HN 0.414 nan 8.210 nan 0.000 0.443 232 E N 5.133 125.326 120.200 -0.013 0.000 2.235 232 E HA 0.592 4.942 4.350 0.000 0.000 0.265 232 E C -0.985 175.591 176.600 -0.039 0.000 0.940 232 E CA -0.945 55.446 56.400 -0.015 0.000 0.819 232 E CB 2.028 31.729 29.700 0.002 0.000 1.206 232 E HN 0.393 nan 8.360 nan 0.000 0.409 233 S N 1.642 117.318 115.700 -0.041 0.000 2.475 233 S HA 0.493 4.964 4.470 0.000 0.000 0.298 233 S C -1.249 173.298 174.600 -0.088 0.000 1.119 233 S CA -0.797 57.366 58.200 -0.062 0.000 1.085 233 S CB 0.679 63.851 63.200 -0.046 0.000 1.028 233 S HN 0.447 nan 8.310 nan 0.000 0.489 234 L N 4.594 125.736 121.223 -0.135 0.000 2.372 234 L HA 0.478 4.818 4.340 0.000 0.000 0.274 234 L C -0.769 175.990 176.870 -0.185 0.000 0.988 234 L CA -0.332 54.391 54.840 -0.195 0.000 0.833 234 L CB 1.778 43.641 42.059 -0.325 0.000 1.236 234 L HN 0.674 nan 8.230 nan 0.000 0.410 235 D N 4.657 124.963 120.400 -0.157 0.000 2.344 235 D HA 0.250 4.890 4.640 0.000 0.000 0.253 235 D C -1.264 174.949 176.300 -0.146 0.000 1.255 235 D CA 0.346 54.272 54.000 -0.123 0.000 0.894 235 D CB 0.975 41.731 40.800 -0.075 0.000 1.067 235 D HN 0.358 nan 8.370 nan 0.000 0.492 236 V N 3.230 123.062 119.914 -0.137 0.000 3.049 236 V HA 0.471 4.591 4.120 0.000 0.000 0.309 236 V C 0.789 176.834 176.094 -0.080 0.000 1.148 236 V CA -0.254 61.977 62.300 -0.116 0.000 0.990 236 V CB 2.023 33.748 31.823 -0.164 0.000 1.039 236 V HN 0.625 nan 8.190 nan 0.000 0.430 237 A N 3.079 125.886 122.820 -0.022 0.000 2.067 237 A HA 0.675 4.995 4.320 0.000 0.000 0.217 237 A C 0.908 178.523 177.584 0.052 0.000 1.156 237 A CA 1.150 53.222 52.037 0.058 0.000 0.683 237 A CB -0.297 18.833 19.000 0.216 0.000 0.808 237 A HN 1.677 nan 8.150 nan 0.000 0.455 238 G N -1.525 107.171 108.800 -0.173 0.000 2.523 238 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 238 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 238 G C -1.311 173.328 174.900 -0.436 0.000 1.450 238 G CA -0.154 44.741 45.100 -0.341 0.000 0.790 238 G HN 0.969 nan 8.290 nan 0.000 0.496 239 L N -2.052 118.906 121.223 -0.442 0.000 2.409 239 L HA 0.930 5.270 4.340 0.000 0.000 0.262 239 L C -1.744 174.876 176.870 -0.416 0.000 0.992 239 L CA -1.196 53.466 54.840 -0.298 0.000 0.817 239 L CB 2.227 44.208 42.059 -0.130 0.000 1.350 239 L HN 0.363 nan 8.230 nan 0.000 0.411 240 F N 2.650 122.587 119.950 -0.022 0.000 2.426 240 F HA 0.577 5.104 4.527 0.000 0.000 0.348 240 F C 0.391 176.194 175.800 0.005 0.000 1.124 240 F CA -0.888 57.123 58.000 0.019 0.000 1.008 240 F CB 2.153 41.169 39.000 0.027 0.000 1.139 240 F HN 0.448 nan 8.300 nan 0.000 0.452 241 V N 1.229 121.216 119.914 0.121 0.000 2.498 241 V HA 0.865 4.985 4.120 0.000 0.000 0.279 241 V C -0.074 175.991 176.094 -0.049 0.000 1.048 241 V CA -0.497 61.809 62.300 0.010 0.000 0.967 241 V CB 1.008 32.783 31.823 -0.080 0.000 0.988 241 V HN 0.925 nan 8.190 nan 0.000 0.473 242 A N 6.169 128.965 122.820 -0.040 0.000 3.317 242 A HA 0.625 4.945 4.320 0.000 0.000 0.307 242 A C 0.107 177.642 177.584 -0.081 0.000 1.003 242 A CA -0.238 51.756 52.037 -0.072 0.000 0.882 242 A CB -0.044 18.948 19.000 -0.013 0.000 1.136 242 A HN 1.590 nan 8.150 nan 0.000 0.488 243 I N -1.658 118.831 120.570 -0.135 0.000 3.517 243 I HA 0.627 4.797 4.170 0.000 0.000 0.346 243 I C 0.565 176.616 176.117 -0.110 0.000 1.510 243 I CA 0.157 61.408 61.300 -0.081 0.000 1.090 243 I CB -0.046 37.928 38.000 -0.042 0.000 1.506 243 I HN 0.729 nan 8.210 nan 0.000 0.477 244 G N 1.513 110.206 108.800 -0.179 0.000 2.681 244 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 244 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 244 G C -0.738 173.913 174.900 -0.415 0.000 1.353 244 G CA -0.339 44.670 45.100 -0.151 0.000 0.872 244 G HN 0.664 nan 8.290 nan 0.000 0.557 245 H N -0.824 118.277 119.070 0.053 0.000 2.931 245 H HA 0.767 5.323 4.556 0.000 0.000 0.331 245 H C -0.170 175.199 175.328 0.069 0.000 1.273 245 H CA -0.088 55.992 56.048 0.054 0.000 1.171 245 H CB 1.819 31.623 29.762 0.069 0.000 1.898 245 H HN 1.173 nan 8.280 nan 0.000 0.562 246 S N 1.004 116.812 115.700 0.179 0.000 2.571 246 S HA 0.338 4.808 4.470 0.000 0.000 0.284 246 S C -3.131 171.458 174.600 -0.019 0.000 1.128 246 S CA -1.573 56.644 58.200 0.027 0.000 0.970 246 S CB 2.513 65.714 63.200 0.002 0.000 1.039 246 S HN 0.315 nan 8.310 nan 0.000 0.485 247 P HA 0.023 nan 4.420 nan 0.000 0.264 247 P C -0.800 176.480 177.300 -0.033 0.000 1.179 247 P CA -0.146 62.883 63.100 -0.118 0.000 0.763 247 P CB 0.250 31.728 31.700 -0.371 0.000 0.806 248 N N 2.217 120.942 118.700 0.042 0.000 2.807 248 N HA 0.078 4.818 4.740 0.000 0.000 0.259 248 N C 0.762 176.329 175.510 0.096 0.000 1.149 248 N CA 0.175 53.257 53.050 0.053 0.000 1.042 248 N CB -0.256 38.268 38.487 0.062 0.000 1.367 248 N HN 0.459 nan 8.380 nan 0.000 0.516 249 T N -3.678 110.925 114.554 0.082 0.000 3.132 249 T HA 0.290 4.640 4.350 0.000 0.000 0.274 249 T C 1.569 176.315 174.700 0.078 0.000 1.011 249 T CA -0.227 62.000 62.100 0.212 0.000 0.899 249 T CB 0.476 69.443 68.868 0.165 0.000 1.089 249 T HN 0.181 nan 8.240 nan 0.000 0.543 250 A N 2.951 125.750 122.820 -0.035 0.000 1.877 250 A HA 0.062 4.382 4.320 0.000 0.000 0.216 250 A C 2.184 179.676 177.584 -0.153 0.000 1.186 250 A CA 1.566 53.564 52.037 -0.065 0.000 0.620 250 A CB -0.918 18.052 19.000 -0.051 0.000 0.822 250 A HN 0.838 nan 8.150 nan 0.000 0.443 251 I N -4.595 115.766 120.570 -0.348 0.000 3.010 251 I HA -0.052 4.118 4.170 0.000 0.000 0.271 251 I C 0.820 176.605 176.117 -0.552 0.000 1.293 251 I CA 1.137 62.145 61.300 -0.486 0.000 1.452 251 I CB -0.350 37.257 38.000 -0.654 0.000 1.082 251 I HN 0.130 nan 8.210 nan 0.000 0.484 252 F N 1.183 121.115 119.950 -0.030 0.000 2.654 252 F HA 0.347 4.875 4.527 0.000 0.000 0.303 252 F C 0.809 176.592 175.800 -0.030 0.000 1.099 252 F CA -0.976 57.001 58.000 -0.038 0.000 1.270 252 F CB -0.449 38.519 39.000 -0.054 0.000 1.024 252 F HN -0.066 nan 8.300 nan 0.000 0.548 253 E N 1.004 121.249 120.200 0.074 0.000 2.765 253 E HA 0.006 4.356 4.350 0.000 0.000 0.256 253 E C 1.409 178.040 176.600 0.052 0.000 0.935 253 E CA 0.973 57.402 56.400 0.049 0.000 0.954 253 E CB 0.134 29.840 29.700 0.011 0.000 0.908 253 E HN 0.551 nan 8.360 nan 0.000 0.500 254 G N 3.691 112.517 108.800 0.043 0.000 2.321 254 G HA2 -0.354 3.606 3.960 0.000 0.000 0.287 254 G HA3 -0.354 3.606 3.960 0.000 0.000 0.287 254 G C 0.660 175.583 174.900 0.038 0.000 1.018 254 G CA 0.969 46.089 45.100 0.033 0.000 0.855 254 G HN 0.589 nan 8.290 nan 0.000 0.507 255 Q N -1.748 118.083 119.800 0.052 0.000 2.210 255 Q HA 0.413 4.753 4.340 0.000 0.000 0.252 255 Q C 0.664 176.668 176.000 0.007 0.000 0.811 255 Q CA 0.191 56.021 55.803 0.045 0.000 0.953 255 Q CB 1.069 29.855 28.738 0.080 0.000 1.136 255 Q HN 0.534 nan 8.270 nan 0.000 0.491 256 L N 1.051 122.274 121.223 0.000 0.000 2.422 256 L HA 0.388 4.728 4.340 0.000 0.000 0.264 256 L C -0.620 176.232 176.870 -0.031 0.000 0.984 256 L CA -0.729 54.078 54.840 -0.055 0.000 0.819 256 L CB 2.626 44.607 42.059 -0.131 0.000 1.330 256 L HN -0.042 nan 8.230 nan 0.000 0.410 257 E N 2.565 122.741 120.200 -0.040 0.000 2.328 257 E HA 0.236 4.586 4.350 0.000 0.000 0.265 257 E C -0.983 175.606 176.600 -0.017 0.000 1.057 257 E CA -0.264 56.123 56.400 -0.022 0.000 0.916 257 E CB 0.725 30.412 29.700 -0.023 0.000 0.993 257 E HN 0.154 nan 8.360 nan 0.000 0.446 258 L N 2.785 124.007 121.223 -0.003 0.000 2.332 258 L HA 0.380 4.720 4.340 0.000 0.000 0.269 258 L C -0.125 176.751 176.870 0.009 0.000 1.016 258 L CA -0.286 54.559 54.840 0.008 0.000 0.809 258 L CB 1.529 43.594 42.059 0.010 0.000 1.280 258 L HN 0.495 nan 8.230 nan 0.000 0.447 259 E N 1.085 121.299 120.200 0.024 0.000 2.502 259 E HA 0.316 4.666 4.350 0.000 0.000 0.261 259 E C -0.924 175.682 176.600 0.011 0.000 0.974 259 E CA -0.236 56.172 56.400 0.013 0.000 0.795 259 E CB 0.070 29.779 29.700 0.015 0.000 1.385 259 E HN 0.666 nan 8.360 nan 0.000 0.400 260 N N 3.369 122.053 118.700 -0.026 0.000 2.758 260 N HA -0.279 4.461 4.740 0.000 0.000 0.248 260 N C 0.695 176.138 175.510 -0.112 0.000 1.076 260 N CA 0.360 53.376 53.050 -0.056 0.000 0.696 260 N CB -0.903 37.528 38.487 -0.093 0.000 0.979 260 N HN 0.907 nan 8.380 nan 0.000 0.550 261 G N -1.273 107.459 108.800 -0.113 0.000 2.363 261 G HA2 -0.387 3.573 3.960 0.000 0.000 0.238 261 G HA3 -0.387 3.573 3.960 0.000 0.000 0.238 261 G C 0.007 174.768 174.900 -0.232 0.000 1.062 261 G CA 0.424 45.399 45.100 -0.208 0.000 0.629 261 G HN 0.465 nan 8.290 nan 0.000 0.514 262 Y N 1.456 121.756 120.300 0.001 0.000 2.359 262 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 262 Y C 1.568 177.463 175.900 -0.008 0.000 1.143 262 Y CA -0.745 57.362 58.100 0.012 0.000 1.318 262 Y CB 0.623 39.095 38.460 0.019 0.000 1.234 262 Y HN 0.160 nan 8.280 nan 0.000 0.522 263 I N 3.981 124.635 120.570 0.141 0.000 2.618 263 I HA -0.010 4.160 4.170 0.000 0.000 0.284 263 I C 0.269 176.403 176.117 0.029 0.000 1.146 263 I CA 0.006 61.322 61.300 0.026 0.000 1.425 263 I CB 0.537 38.497 38.000 -0.066 0.000 1.383 263 I HN 0.510 nan 8.210 nan 0.000 0.562 264 K N 6.825 127.224 120.400 -0.003 0.000 2.234 264 K HA 0.472 4.792 4.320 0.000 0.000 0.282 264 K C -0.738 175.847 176.600 -0.025 0.000 1.039 264 K CA -0.532 55.754 56.287 -0.002 0.000 0.928 264 K CB 1.035 33.532 32.500 -0.005 0.000 1.039 264 K HN 0.513 nan 8.250 nan 0.000 0.470 265 V N 1.020 120.929 119.914 -0.007 0.000 2.960 265 V HA 0.255 4.376 4.120 0.000 0.000 0.315 265 V C 1.106 177.206 176.094 0.009 0.000 1.087 265 V CA -0.793 61.504 62.300 -0.006 0.000 0.982 265 V CB 1.731 33.562 31.823 0.013 0.000 1.039 265 V HN 0.996 nan 8.190 nan 0.000 0.437 266 Q N 1.394 121.205 119.800 0.018 0.000 2.135 266 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 266 Q C 1.424 177.447 176.000 0.038 0.000 0.981 266 Q CA 1.807 57.628 55.803 0.030 0.000 0.856 266 Q CB -0.050 28.717 28.738 0.047 0.000 0.902 266 Q HN 1.270 nan 8.270 nan 0.000 0.425 267 S N -2.299 113.424 115.700 0.039 0.000 3.245 267 S HA -0.182 4.288 4.470 0.000 0.000 0.631 267 S C 0.203 174.825 174.600 0.038 0.000 2.821 267 S CA 1.861 60.081 58.200 0.033 0.000 3.266 267 S CB -1.625 61.593 63.200 0.030 0.000 0.314 267 S HN 1.557 nan 8.310 nan 0.000 1.621 268 G N -0.149 108.668 108.800 0.028 0.000 2.733 268 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 268 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 268 G C 0.212 175.101 174.900 -0.018 0.000 1.373 268 G CA 0.044 45.161 45.100 0.028 0.000 0.838 268 G HN 2.137 nan 8.290 nan 0.000 0.588 269 I N -1.925 118.583 120.570 -0.103 0.000 3.837 269 I HA 0.420 4.590 4.170 0.000 0.000 0.332 269 I C 0.341 176.206 176.117 -0.419 0.000 1.484 269 I CA -0.454 60.708 61.300 -0.230 0.000 1.223 269 I CB -0.156 37.682 38.000 -0.270 0.000 1.257 269 I HN 0.472 nan 8.210 nan 0.000 0.421 270 H N 1.700 120.775 119.070 0.009 0.000 2.665 270 H HA 0.407 4.963 4.556 0.000 0.000 0.248 270 H C 0.919 176.258 175.328 0.017 0.000 1.175 270 H CA 0.365 56.420 56.048 0.012 0.000 0.952 270 H CB 0.829 30.601 29.762 0.016 0.000 1.883 270 H HN 0.629 nan 8.280 nan 0.000 0.623 271 G N 1.749 110.599 108.800 0.084 0.000 2.781 271 G HA2 -0.292 3.668 3.960 0.000 0.000 0.683 271 G HA3 -0.292 3.668 3.960 0.000 0.000 0.683 271 G C 0.180 175.131 174.900 0.084 0.000 1.390 271 G CA -0.041 45.098 45.100 0.065 0.000 0.850 271 G HN 0.469 nan 8.290 nan 0.000 0.557 272 N N -1.826 116.920 118.700 0.076 0.000 2.714 272 N HA -0.102 4.638 4.740 0.000 0.000 0.250 272 N C 1.696 177.287 175.510 0.134 0.000 1.117 272 N CA 2.449 55.581 53.050 0.138 0.000 0.719 272 N CB -0.996 37.594 38.487 0.173 0.000 1.081 272 N HN 2.038 nan 8.380 nan 0.000 0.557 273 A N -1.124 121.742 122.820 0.078 0.000 2.125 273 A HA -0.089 4.231 4.320 0.000 0.000 0.219 273 A C 1.962 179.590 177.584 0.072 0.000 1.156 273 A CA 1.860 53.932 52.037 0.059 0.000 0.671 273 A CB -0.510 18.503 19.000 0.021 0.000 0.794 273 A HN 0.722 nan 8.150 nan 0.000 0.459 274 T N -2.912 111.713 114.554 0.119 0.000 3.134 274 T HA 0.286 4.636 4.350 0.000 0.000 0.260 274 T C 0.498 175.352 174.700 0.257 0.000 1.027 274 T CA 0.089 62.278 62.100 0.149 0.000 0.913 274 T CB -0.200 68.738 68.868 0.118 0.000 1.046 274 T HN 0.344 nan 8.240 nan 0.000 0.553 275 Q N 3.585 123.535 119.800 0.249 0.000 2.274 275 Q HA 0.282 4.622 4.340 0.000 0.000 0.280 275 Q C 0.660 176.589 176.000 -0.119 0.000 1.047 275 Q CA 0.146 55.964 55.803 0.026 0.000 0.907 275 Q CB 0.544 29.319 28.738 0.062 0.000 1.171 275 Q HN 0.555 nan 8.270 nan 0.000 0.381 276 T N 0.105 114.487 114.554 -0.287 0.000 2.994 276 T HA 0.214 4.564 4.350 0.000 0.000 0.322 276 T C 1.209 175.795 174.700 -0.191 0.000 1.199 276 T CA 0.048 62.012 62.100 -0.226 0.000 0.945 276 T CB -0.095 68.590 68.868 -0.305 0.000 1.754 276 T HN 0.691 nan 8.240 nan 0.000 0.571 277 S N -0.659 114.942 115.700 -0.164 0.000 2.461 277 S HA 0.167 4.637 4.470 0.000 0.000 0.228 277 S C 0.688 175.218 174.600 -0.118 0.000 1.005 277 S CA -0.121 58.012 58.200 -0.111 0.000 0.942 277 S CB -0.755 62.398 63.200 -0.080 0.000 0.776 277 S HN 0.592 nan 8.310 nan 0.000 0.514 278 I N 2.736 123.197 120.570 -0.181 0.000 2.355 278 I HA 0.396 4.567 4.170 0.000 0.000 0.288 278 I C -2.829 173.145 176.117 -0.238 0.000 0.999 278 I CA -2.848 58.364 61.300 -0.146 0.000 1.163 278 I CB 1.764 39.696 38.000 -0.114 0.000 1.316 278 I HN -0.107 nan 8.210 nan 0.000 0.454 279 P HA 0.034 nan 4.420 nan 0.000 0.261 279 P C 0.854 177.929 177.300 -0.375 0.000 1.183 279 P CA 0.823 63.803 63.100 -0.200 0.000 0.761 279 P CB 0.559 32.291 31.700 0.054 0.000 0.785 280 G N 1.319 109.503 108.800 -1.027 0.000 2.194 280 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 280 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 280 G C -0.132 174.313 174.900 -0.758 0.000 0.987 280 G CA -0.225 44.148 45.100 -1.212 0.000 0.635 280 G HN 0.525 nan 8.290 nan 0.000 0.520 281 V N 1.328 120.618 119.914 -1.040 0.000 2.448 281 V HA 0.813 4.933 4.120 0.000 0.000 0.295 281 V C -0.380 175.058 176.094 -1.093 0.000 1.025 281 V CA -0.673 61.092 62.300 -0.892 0.000 0.859 281 V CB 1.192 32.552 31.823 -0.772 0.000 0.988 281 V HN 0.251 nan 8.190 nan 0.000 0.431 282 F N 2.170 121.959 119.950 -0.267 0.000 2.577 282 F HA 0.887 5.414 4.527 0.000 0.000 0.318 282 F C 0.270 175.954 175.800 -0.193 0.000 1.065 282 F CA -0.835 57.048 58.000 -0.195 0.000 0.929 282 F CB 2.155 41.069 39.000 -0.142 0.000 1.237 282 F HN 0.544 nan 8.300 nan 0.000 0.468 283 A N 1.167 124.002 122.820 0.025 0.000 2.393 283 A HA 0.951 5.271 4.320 0.000 0.000 0.306 283 A C -1.378 176.211 177.584 0.007 0.000 1.050 283 A CA -0.514 51.502 52.037 -0.035 0.000 0.724 283 A CB 1.249 20.191 19.000 -0.097 0.000 1.248 283 A HN 1.131 nan 8.150 nan 0.000 0.424 284 A N 1.003 123.823 122.820 -0.000 0.000 2.515 284 A HA 1.024 5.344 4.320 0.000 0.000 0.296 284 A C 0.387 177.978 177.584 0.011 0.000 1.094 284 A CA 0.095 52.133 52.037 0.002 0.000 0.718 284 A CB 1.137 20.129 19.000 -0.014 0.000 1.307 284 A HN 2.908 nan 8.150 nan 0.000 0.408 285 G N 0.517 109.328 108.800 0.019 0.000 2.582 285 G HA2 -0.028 3.932 3.960 0.000 0.000 0.222 285 G HA3 -0.028 3.932 3.960 0.000 0.000 0.222 285 G C -0.048 174.882 174.900 0.051 0.000 1.311 285 G CA 0.406 45.525 45.100 0.032 0.000 0.915 285 G HN 0.734 nan 8.290 nan 0.000 0.528 286 D N -0.851 119.587 120.400 0.063 0.000 2.309 286 D HA 0.017 4.657 4.640 0.000 0.000 0.212 286 D C 2.429 178.852 176.300 0.204 0.000 0.968 286 D CA 1.173 55.231 54.000 0.098 0.000 0.882 286 D CB 0.102 40.954 40.800 0.087 0.000 0.918 286 D HN 0.510 nan 8.370 nan 0.000 0.503 287 V N 0.556 120.574 119.914 0.173 0.000 2.913 287 V HA -0.159 3.961 4.120 0.000 0.000 0.260 287 V C 1.130 177.389 176.094 0.274 0.000 1.098 287 V CA 1.386 63.820 62.300 0.224 0.000 1.121 287 V CB -0.223 31.671 31.823 0.118 0.000 0.714 287 V HN 0.241 nan 8.190 nan 0.000 0.487 288 M N -1.387 118.313 119.600 0.166 0.000 2.625 288 M HA 0.527 5.007 4.480 0.000 0.000 0.396 288 M C -0.533 175.769 176.300 0.003 0.000 1.174 288 M CA -0.377 54.983 55.300 0.101 0.000 0.898 288 M CB 0.336 32.964 32.600 0.046 0.000 1.450 288 M HN 0.075 nan 8.290 nan 0.000 0.522 289 D N -0.182 120.160 120.400 -0.096 0.000 2.476 289 D HA 0.261 4.901 4.640 0.000 0.000 0.251 289 D C -0.172 175.832 176.300 -0.493 0.000 1.291 289 D CA -0.253 53.640 54.000 -0.180 0.000 0.939 289 D CB 0.891 41.673 40.800 -0.030 0.000 1.221 289 D HN 0.335 nan 8.370 nan 0.000 0.567 290 H N 2.878 121.523 119.070 -0.708 0.000 2.553 290 H HA 0.307 4.863 4.556 0.000 0.000 0.265 290 H C 0.636 175.726 175.328 -0.396 0.000 0.964 290 H CA 0.832 56.383 56.048 -0.828 0.000 1.156 290 H CB 0.330 29.718 29.762 -0.622 0.000 1.411 290 H HN 0.415 nan 8.280 nan 0.000 0.558 291 I N -1.448 118.870 120.570 -0.420 0.000 3.649 291 I HA -0.014 4.157 4.170 0.000 0.000 0.234 291 I C 1.423 177.257 176.117 -0.472 0.000 1.053 291 I CA 0.383 61.353 61.300 -0.549 0.000 1.538 291 I CB -0.934 36.567 38.000 -0.831 0.000 1.445 291 I HN 0.031 nan 8.210 nan 0.000 0.464 292 Y N 1.379 121.622 120.300 -0.095 0.000 2.109 292 Y HA -0.050 4.500 4.550 0.000 0.000 0.285 292 Y C 0.616 176.487 175.900 -0.048 0.000 1.131 292 Y CA 0.378 58.441 58.100 -0.060 0.000 1.121 292 Y CB -0.875 37.558 38.460 -0.044 0.000 0.987 292 Y HN 0.010 nan 8.280 nan 0.000 0.495 293 R N 1.154 121.720 120.500 0.111 0.000 3.022 293 R HA -0.174 4.166 4.340 0.000 0.000 0.248 293 R C -1.045 175.298 176.300 0.072 0.000 0.874 293 R CA 0.263 56.398 56.100 0.059 0.000 0.626 293 R CB -1.744 28.564 30.300 0.013 0.000 1.255 293 R HN 0.294 nan 8.270 nan 0.000 0.496 294 Q N -0.352 119.503 119.800 0.091 0.000 2.495 294 Q HA 0.621 4.961 4.340 0.000 0.000 0.283 294 Q C 0.935 177.002 176.000 0.112 0.000 1.097 294 Q CA -0.071 55.788 55.803 0.094 0.000 0.836 294 Q CB 1.340 30.135 28.738 0.096 0.000 1.426 294 Q HN 0.284 nan 8.270 nan 0.000 0.459 295 A N 0.444 123.359 122.820 0.157 0.000 1.929 295 A HA -0.107 4.214 4.320 0.000 0.000 0.216 295 A C 1.702 179.504 177.584 0.363 0.000 1.176 295 A CA 1.205 53.370 52.037 0.213 0.000 0.628 295 A CB -0.342 18.775 19.000 0.195 0.000 0.816 295 A HN 0.589 nan 8.150 nan 0.000 0.444 296 I N 0.703 121.476 120.570 0.338 0.000 2.394 296 I HA -0.166 4.005 4.170 0.000 0.000 0.251 296 I C 2.514 178.667 176.117 0.060 0.000 1.136 296 I CA 2.276 63.676 61.300 0.167 0.000 1.425 296 I CB -0.275 37.689 38.000 -0.060 0.000 1.079 296 I HN 0.477 nan 8.210 nan 0.000 0.425 297 T N -3.415 111.168 114.554 0.048 0.000 2.942 297 T HA -0.016 4.334 4.350 0.000 0.000 0.265 297 T C 1.999 176.714 174.700 0.025 0.000 1.062 297 T CA 1.231 63.329 62.100 -0.004 0.000 1.139 297 T CB -0.597 68.268 68.868 -0.006 0.000 0.883 297 T HN 0.233 nan 8.240 nan 0.000 0.468 298 S N 1.844 117.585 115.700 0.068 0.000 2.368 298 S HA 0.187 4.657 4.470 0.000 0.000 0.224 298 S C 2.603 177.238 174.600 0.060 0.000 1.029 298 S CA 0.858 59.094 58.200 0.060 0.000 0.988 298 S CB -0.715 62.526 63.200 0.069 0.000 0.838 298 S HN 0.746 nan 8.310 nan 0.000 0.462 299 A N 1.622 124.512 122.820 0.116 0.000 1.930 299 A HA 0.112 4.432 4.320 0.000 0.000 0.217 299 A C 2.298 179.891 177.584 0.015 0.000 1.175 299 A CA 1.650 53.761 52.037 0.123 0.000 0.627 299 A CB -1.422 17.756 19.000 0.296 0.000 0.815 299 A HN 0.501 nan 8.150 nan 0.000 0.443 300 G N -0.056 108.737 108.800 -0.012 0.000 2.480 300 G HA2 -0.277 3.684 3.960 0.000 0.000 0.216 300 G HA3 -0.277 3.684 3.960 0.000 0.000 0.216 300 G C 1.764 176.601 174.900 -0.105 0.000 1.200 300 G CA 2.287 47.337 45.100 -0.082 0.000 0.782 300 G HN 0.635 nan 8.290 nan 0.000 0.554 301 T N -0.534 113.981 114.554 -0.064 0.000 2.788 301 T HA 0.036 4.386 4.350 0.000 0.000 0.268 301 T C 2.472 177.128 174.700 -0.074 0.000 1.044 301 T CA 1.512 63.575 62.100 -0.061 0.000 1.139 301 T CB -0.776 68.078 68.868 -0.024 0.000 0.867 301 T HN 0.314 nan 8.240 nan 0.000 0.454 302 G N 0.178 108.943 108.800 -0.058 0.000 2.450 302 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 302 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 302 G C 1.920 176.747 174.900 -0.122 0.000 1.130 302 G CA 0.905 45.971 45.100 -0.058 0.000 0.760 302 G HN 0.640 nan 8.290 nan 0.000 0.557 303 C N 0.464 119.634 119.300 -0.215 0.000 2.462 303 C HA 0.108 4.568 4.460 0.000 0.000 0.278 303 C C 2.986 177.782 174.990 -0.324 0.000 1.253 303 C CA 1.404 60.160 59.018 -0.437 0.000 1.713 303 C CB -0.889 26.445 27.740 -0.677 0.000 2.049 303 C HN 0.485 nan 8.230 nan 0.000 0.477 304 M N 1.489 120.949 119.600 -0.232 0.000 2.149 304 M HA -0.095 4.385 4.480 0.000 0.000 0.261 304 M C 2.476 178.668 176.300 -0.179 0.000 1.064 304 M CA 2.071 57.268 55.300 -0.172 0.000 1.102 304 M CB -0.579 31.950 32.600 -0.117 0.000 1.369 304 M HN 0.550 nan 8.290 nan 0.000 0.408 305 A N 0.723 123.447 122.820 -0.160 0.000 1.865 305 A HA -0.106 4.215 4.320 0.000 0.000 0.217 305 A C 2.450 179.868 177.584 -0.278 0.000 1.191 305 A CA 2.169 54.090 52.037 -0.193 0.000 0.623 305 A CB -1.166 17.784 19.000 -0.083 0.000 0.826 305 A HN 0.494 nan 8.150 nan 0.000 0.444 306 A N -0.458 122.260 122.820 -0.169 0.000 1.908 306 A HA -0.087 4.234 4.320 0.000 0.000 0.218 306 A C 2.202 179.706 177.584 -0.133 0.000 1.181 306 A CA 1.643 53.611 52.037 -0.116 0.000 0.627 306 A CB -0.631 18.363 19.000 -0.011 0.000 0.818 306 A HN 0.492 nan 8.150 nan 0.000 0.445 307 L N -0.769 120.375 121.223 -0.133 0.000 2.093 307 L HA -0.151 4.189 4.340 0.000 0.000 0.208 307 L C 2.045 178.814 176.870 -0.169 0.000 1.085 307 L CA 1.286 56.066 54.840 -0.099 0.000 0.755 307 L CB -0.622 41.396 42.059 -0.069 0.000 0.904 307 L HN 0.305 nan 8.230 nan 0.000 0.435 308 D N 0.303 120.521 120.400 -0.303 0.000 2.117 308 D HA -0.135 4.506 4.640 0.000 0.000 0.198 308 D C 2.240 178.161 176.300 -0.631 0.000 0.982 308 D CA 1.433 55.176 54.000 -0.429 0.000 0.828 308 D CB 0.010 40.468 40.800 -0.570 0.000 0.967 308 D HN 0.279 nan 8.370 nan 0.000 0.464 309 A N 1.140 123.465 122.820 -0.824 0.000 1.883 309 A HA -0.249 4.071 4.320 0.000 0.000 0.217 309 A C 2.136 179.692 177.584 -0.047 0.000 1.186 309 A CA 2.036 53.777 52.037 -0.493 0.000 0.624 309 A CB -0.679 18.153 19.000 -0.280 0.000 0.822 309 A HN 0.338 nan 8.150 nan 0.000 0.444 310 E N -0.415 119.745 120.200 -0.066 0.000 2.077 310 E HA -0.248 4.102 4.350 0.000 0.000 0.193 310 E C 2.263 178.881 176.600 0.031 0.000 0.989 310 E CA 1.209 57.612 56.400 0.006 0.000 0.800 310 E CB -0.221 29.473 29.700 -0.010 0.000 0.746 310 E HN 0.575 nan 8.360 nan 0.000 0.452 311 R N -0.742 119.765 120.500 0.013 0.000 2.105 311 R HA -0.218 4.122 4.340 0.000 0.000 0.239 311 R C 2.315 178.674 176.300 0.098 0.000 1.135 311 R CA 1.791 57.916 56.100 0.042 0.000 0.967 311 R CB -0.400 29.922 30.300 0.036 0.000 0.861 311 R HN 0.350 nan 8.270 nan 0.000 0.442 312 Y N 0.866 121.194 120.300 0.046 0.000 2.109 312 Y HA -0.149 4.401 4.550 0.000 0.000 0.285 312 Y C 1.943 177.906 175.900 0.105 0.000 1.131 312 Y CA 1.649 59.828 58.100 0.133 0.000 1.121 312 Y CB -0.390 38.253 38.460 0.305 0.000 0.987 312 Y HN -0.017 nan 8.280 nan 0.000 0.495 313 L N 0.153 121.485 121.223 0.181 0.000 2.081 313 L HA -0.275 4.065 4.340 0.000 0.000 0.212 313 L C 2.015 178.863 176.870 -0.036 0.000 1.080 313 L CA 1.623 56.503 54.840 0.067 0.000 0.754 313 L CB -0.657 41.490 42.059 0.146 0.000 0.893 313 L HN 0.286 nan 8.230 nan 0.000 0.433 314 D N 0.051 120.441 120.400 -0.016 0.000 2.117 314 D HA -0.132 4.508 4.640 0.000 0.000 0.197 314 D C 2.141 178.403 176.300 -0.063 0.000 0.987 314 D CA 1.464 55.449 54.000 -0.026 0.000 0.829 314 D CB -0.456 40.339 40.800 -0.008 0.000 0.961 314 D HN 0.326 nan 8.370 nan 0.000 0.460 315 G N 0.697 109.439 108.800 -0.098 0.000 2.469 315 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 315 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 315 G C 1.591 176.397 174.900 -0.157 0.000 1.150 315 G CA 0.574 45.601 45.100 -0.122 0.000 0.763 315 G HN 0.169 nan 8.290 nan 0.000 0.561 316 L N 1.347 122.425 121.223 -0.241 0.000 1.994 316 L HA 0.036 4.376 4.340 0.000 0.000 0.208 316 L C 3.342 180.158 176.870 -0.091 0.000 1.071 316 L CA 1.918 56.645 54.840 -0.189 0.000 0.745 316 L CB -0.993 40.943 42.059 -0.205 0.000 0.892 316 L HN 0.286 nan 8.230 nan 0.000 0.431 317 A N -0.718 122.063 122.820 -0.066 0.000 1.883 317 A HA -0.280 4.040 4.320 0.000 0.000 0.217 317 A C 1.978 179.543 177.584 -0.032 0.000 1.186 317 A CA 2.205 54.223 52.037 -0.032 0.000 0.624 317 A CB -0.935 18.055 19.000 -0.017 0.000 0.822 317 A HN 0.447 nan 8.150 nan 0.000 0.444 318 D N 0.187 120.564 120.400 -0.039 0.000 2.106 318 D HA 0.028 4.668 4.640 0.000 0.000 0.194 318 D C 1.451 177.733 176.300 -0.030 0.000 0.988 318 D CA 1.774 55.756 54.000 -0.030 0.000 0.845 318 D CB -0.370 40.411 40.800 -0.031 0.000 0.990 318 D HN 0.403 nan 8.370 nan 0.000 0.448 319 A N 0.663 123.459 122.820 -0.040 0.000 3.051 319 A HA 0.134 4.454 4.320 0.000 0.000 0.275 319 A C 0.206 177.771 177.584 -0.032 0.000 1.900 319 A CA 0.615 52.631 52.037 -0.035 0.000 1.496 319 A CB -0.670 18.305 19.000 -0.041 0.000 1.013 319 A HN 0.090 nan 8.150 nan 0.000 0.611 320 K N 0.000 120.386 120.400 -0.024 0.000 2.780 320 K HA 0.000 4.320 4.320 0.000 0.000 0.191 320 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 320 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543