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 2qxu_1_D DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.313 175.328 -0.024 0.000 0.993 3 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 3 H CB 0.000 29.453 29.762 -0.514 0.000 1.292 4 N N 2.580 121.388 118.700 0.181 0.000 2.399 4 N HA 0.135 4.875 4.740 -0.000 0.000 0.250 4 N C -2.364 173.259 175.510 0.189 0.000 1.272 4 N CA -1.389 51.743 53.050 0.136 0.000 0.928 4 N CB 0.386 38.937 38.487 0.106 0.000 1.158 4 N HN 0.308 nan 8.380 nan 0.000 0.463 5 P HA 0.062 nan 4.420 nan 0.000 0.269 5 P C -0.610 176.803 177.300 0.189 0.000 1.215 5 P CA -0.048 63.174 63.100 0.204 0.000 0.780 5 P CB 0.633 32.416 31.700 0.139 0.000 0.898 6 V N 3.244 123.292 119.914 0.222 0.000 2.417 6 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 6 V C 0.017 176.181 176.094 0.117 0.000 1.024 6 V CA -0.560 61.809 62.300 0.114 0.000 0.861 6 V CB 1.928 33.758 31.823 0.012 0.000 0.985 6 V HN 0.193 nan 8.190 nan 0.000 0.436 7 V N 6.504 126.444 119.914 0.042 0.000 2.328 7 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 7 V C 0.075 176.080 176.094 -0.149 0.000 1.021 7 V CA -0.315 62.011 62.300 0.044 0.000 0.838 7 V CB 1.367 33.234 31.823 0.072 0.000 0.999 7 V HN 0.830 nan 8.190 nan 0.000 0.447 8 M N 5.335 124.739 119.600 -0.327 0.000 2.157 8 M HA 0.507 4.987 4.480 -0.000 0.000 0.354 8 M C -0.852 175.058 176.300 -0.650 0.000 1.170 8 M CA -0.506 54.319 55.300 -0.792 0.000 1.060 8 M CB 1.686 33.422 32.600 -1.440 0.000 1.615 8 M HN 0.331 nan 8.290 nan 0.000 0.460 9 V N 3.097 122.778 119.914 -0.388 0.000 2.350 9 V HA 0.248 4.368 4.120 -0.000 0.000 0.285 9 V C -0.204 176.076 176.094 0.310 0.000 1.014 9 V CA -0.926 61.320 62.300 -0.090 0.000 0.831 9 V CB 0.359 32.187 31.823 0.007 0.000 1.000 9 V HN 0.897 nan 8.190 nan 0.000 0.433 10 H N 2.802 122.102 119.070 0.383 0.000 2.597 10 H HA 0.758 5.314 4.556 0.000 0.000 0.370 10 H C 0.511 176.022 175.328 0.305 0.000 1.281 10 H CA 0.217 56.478 56.048 0.354 0.000 1.422 10 H CB 0.823 30.690 29.762 0.174 0.000 1.524 10 H HN 0.627 nan 8.280 nan 0.000 0.607 11 G N 0.052 109.162 108.800 0.518 0.000 2.857 11 G HA2 0.386 4.346 3.960 -0.000 0.000 0.217 11 G HA3 0.386 4.346 3.960 -0.000 0.000 0.217 11 G C -0.296 174.808 174.900 0.340 0.000 1.357 11 G CA -1.212 44.085 45.100 0.328 0.000 1.033 11 G HN 0.734 nan 8.290 nan 0.000 0.571 12 I N 1.371 122.039 120.570 0.164 0.000 2.741 12 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 12 I C 1.605 177.780 176.117 0.097 0.000 1.192 12 I CA 1.743 63.107 61.300 0.106 0.000 1.426 12 I CB 0.443 38.467 38.000 0.040 0.000 1.367 12 I HN 0.899 nan 8.210 nan 0.000 0.563 13 G N 4.301 113.140 108.800 0.065 0.000 2.166 13 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 13 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 13 G C 0.479 175.352 174.900 -0.045 0.000 0.986 13 G CA 0.143 45.255 45.100 0.021 0.000 0.683 13 G HN 1.002 nan 8.290 nan 0.000 0.527 14 G N -1.148 107.572 108.800 -0.133 0.000 2.537 14 G HA2 0.971 4.931 3.960 -0.000 0.000 0.297 14 G HA3 0.971 4.931 3.960 -0.000 0.000 0.297 14 G C -0.068 174.332 174.900 -0.834 0.000 1.310 14 G CA 0.299 45.197 45.100 -0.336 0.000 1.027 14 G HN 1.717 nan 8.290 nan 0.000 0.505 15 A N -1.717 120.731 122.820 -0.621 0.000 2.601 15 A HA 0.607 4.927 4.320 -0.000 0.000 0.291 15 A C 1.050 178.546 177.584 -0.147 0.000 1.075 15 A CA 0.549 52.336 52.037 -0.417 0.000 0.671 15 A CB 0.610 19.562 19.000 -0.080 0.000 1.277 15 A HN 1.639 nan 8.150 nan 0.000 0.417 16 S N -0.147 115.420 115.700 -0.222 0.000 2.402 16 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 16 S C 1.416 175.977 174.600 -0.066 0.000 1.030 16 S CA 2.266 60.393 58.200 -0.122 0.000 1.003 16 S CB -0.842 62.163 63.200 -0.325 0.000 0.813 16 S HN 0.738 nan 8.310 nan 0.000 0.477 17 F N 3.130 123.109 119.950 0.048 0.000 2.250 17 F HA -0.013 4.514 4.527 0.000 0.000 0.301 17 F C 2.211 178.000 175.800 -0.020 0.000 1.077 17 F CA 0.539 58.552 58.000 0.022 0.000 1.348 17 F CB -1.237 37.761 39.000 -0.004 0.000 1.040 17 F HN 0.200 nan 8.300 nan 0.000 0.509 18 N N -0.109 118.596 118.700 0.008 0.000 2.348 18 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 18 N C 1.090 176.321 175.510 -0.465 0.000 1.019 18 N CA 1.021 53.903 53.050 -0.280 0.000 0.880 18 N CB -0.613 37.525 38.487 -0.581 0.000 0.965 18 N HN 0.250 nan 8.380 nan 0.000 0.437 19 F N 0.073 119.992 119.950 -0.053 0.000 2.645 19 F HA 0.392 4.919 4.527 -0.000 0.000 0.300 19 F C 1.777 177.564 175.800 -0.021 0.000 1.115 19 F CA -0.571 57.376 58.000 -0.089 0.000 1.355 19 F CB -0.340 38.607 39.000 -0.089 0.000 1.026 19 F HN -0.062 nan 8.300 nan 0.000 0.536 20 A N 0.554 123.476 122.820 0.169 0.000 1.908 20 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 20 A C 2.599 180.275 177.584 0.154 0.000 1.181 20 A CA 1.974 54.111 52.037 0.167 0.000 0.627 20 A CB -1.286 17.820 19.000 0.176 0.000 0.818 20 A HN 0.437 nan 8.150 nan 0.000 0.445 21 G N -0.185 108.730 108.800 0.192 0.000 2.402 21 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 21 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 21 G C 1.525 176.494 174.900 0.114 0.000 1.162 21 G CA 1.064 46.276 45.100 0.187 0.000 0.777 21 G HN 0.472 nan 8.290 nan 0.000 0.539 22 I N 0.135 120.741 120.570 0.060 0.000 2.315 22 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 22 I C 2.807 178.964 176.117 0.068 0.000 1.117 22 I CA 0.985 62.322 61.300 0.063 0.000 1.404 22 I CB -0.129 37.912 38.000 0.067 0.000 1.071 22 I HN 0.110 nan 8.210 nan 0.000 0.419 23 K N 0.470 120.908 120.400 0.064 0.000 2.002 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 23 K C 2.344 178.956 176.600 0.021 0.000 1.048 23 K CA 1.791 58.087 56.287 0.016 0.000 0.930 23 K CB -0.121 32.402 32.500 0.037 0.000 0.714 23 K HN 0.157 nan 8.250 nan 0.000 0.438 24 S N 0.250 115.988 115.700 0.062 0.000 2.368 24 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 24 S C 1.678 176.312 174.600 0.057 0.000 1.030 24 S CA 1.316 59.552 58.200 0.060 0.000 0.999 24 S CB -0.410 62.838 63.200 0.079 0.000 0.844 24 S HN 0.352 nan 8.310 nan 0.000 0.459 25 Y N 2.411 122.699 120.300 -0.020 0.000 2.097 25 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 25 Y C 1.892 177.759 175.900 -0.055 0.000 1.152 25 Y CA 1.384 59.464 58.100 -0.034 0.000 1.136 25 Y CB -0.619 37.805 38.460 -0.060 0.000 0.975 25 Y HN 0.136 nan 8.280 nan 0.000 0.498 26 L N -0.959 120.096 121.223 -0.279 0.000 2.042 26 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 26 L C 2.374 179.191 176.870 -0.088 0.000 1.076 26 L CA 1.269 55.840 54.840 -0.448 0.000 0.749 26 L CB -0.808 40.859 42.059 -0.653 0.000 0.893 26 L HN 0.163 nan 8.230 nan 0.000 0.432 27 V N -0.191 119.701 119.914 -0.037 0.000 2.407 27 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 27 V C 2.682 178.783 176.094 0.012 0.000 1.055 27 V CA 1.962 64.289 62.300 0.044 0.000 1.049 27 V CB -0.570 31.270 31.823 0.027 0.000 0.662 27 V HN 0.651 nan 8.190 nan 0.000 0.455 28 S N -0.470 115.191 115.700 -0.064 0.000 2.447 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 28 S C 1.644 176.195 174.600 -0.083 0.000 1.006 28 S CA 0.935 59.094 58.200 -0.068 0.000 0.957 28 S CB -0.244 62.909 63.200 -0.078 0.000 0.773 28 S HN 0.593 nan 8.310 nan 0.000 0.507 29 Q N 0.316 120.051 119.800 -0.109 0.000 2.280 29 Q HA 0.340 4.680 4.340 -0.000 0.000 0.201 29 Q C 1.328 177.428 176.000 0.168 0.000 0.890 29 Q CA 0.627 56.436 55.803 0.009 0.000 0.947 29 Q CB 0.488 29.196 28.738 -0.051 0.000 1.081 29 Q HN 0.781 nan 8.270 nan 0.000 0.502 30 G N -0.707 108.179 108.800 0.142 0.000 2.201 30 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 30 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 30 G C -0.163 174.801 174.900 0.108 0.000 0.994 30 G CA -0.576 44.579 45.100 0.092 0.000 0.644 30 G HN 0.204 nan 8.290 nan 0.000 0.508 31 W N 1.561 122.827 121.300 -0.055 0.000 2.184 31 W HA 0.579 5.239 4.660 -0.000 0.000 0.338 31 W C 0.354 176.860 176.519 -0.022 0.000 1.257 31 W CA 0.294 57.602 57.345 -0.062 0.000 1.243 31 W CB 1.122 30.463 29.460 -0.198 0.000 1.122 31 W HN 0.105 nan 8.180 nan 0.000 0.585 32 S N 2.038 117.854 115.700 0.194 0.000 2.489 32 S HA 0.068 4.538 4.470 -0.000 0.000 0.277 32 S C 1.073 175.719 174.600 0.077 0.000 1.230 32 S CA -0.656 57.605 58.200 0.101 0.000 1.053 32 S CB 1.576 64.815 63.200 0.065 0.000 0.955 32 S HN 0.414 nan 8.310 nan 0.000 0.488 33 R N 2.868 123.389 120.500 0.035 0.000 2.117 33 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 33 R C 0.897 177.153 176.300 -0.073 0.000 1.143 33 R CA 1.922 58.016 56.100 -0.010 0.000 0.968 33 R CB -0.411 29.883 30.300 -0.010 0.000 0.863 33 R HN 0.571 nan 8.270 nan 0.000 0.444 34 D N 0.019 120.381 120.400 -0.063 0.000 2.350 34 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 34 D C 0.511 176.701 176.300 -0.184 0.000 0.968 34 D CA 1.049 54.977 54.000 -0.119 0.000 0.894 34 D CB 0.111 40.882 40.800 -0.048 0.000 0.909 34 D HN 0.369 nan 8.370 nan 0.000 0.520 35 K N 0.109 120.465 120.400 -0.073 0.000 2.514 35 K HA 0.269 4.589 4.320 -0.000 0.000 0.207 35 K C -0.050 176.591 176.600 0.069 0.000 1.035 35 K CA -0.071 56.252 56.287 0.060 0.000 1.113 35 K CB 0.979 33.578 32.500 0.164 0.000 0.846 35 K HN -0.029 nan 8.250 nan 0.000 0.491 36 L N 1.576 122.694 121.223 -0.175 0.000 2.319 36 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 36 L C -0.959 175.757 176.870 -0.257 0.000 1.005 36 L CA -1.026 53.760 54.840 -0.090 0.000 0.828 36 L CB 0.618 42.628 42.059 -0.081 0.000 1.227 36 L HN 0.017 nan 8.230 nan 0.000 0.415 37 Y N 1.614 121.917 120.300 0.005 0.000 2.562 37 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 37 Y C 0.116 176.017 175.900 0.002 0.000 1.025 37 Y CA -1.004 57.142 58.100 0.078 0.000 1.082 37 Y CB 2.268 40.836 38.460 0.179 0.000 1.264 37 Y HN 0.529 nan 8.280 nan 0.000 0.478 38 A N 1.336 124.247 122.820 0.153 0.000 2.429 38 A HA 0.586 4.906 4.320 -0.000 0.000 0.289 38 A C -1.487 175.854 177.584 -0.404 0.000 1.043 38 A CA -0.645 51.298 52.037 -0.157 0.000 0.722 38 A CB 0.955 19.901 19.000 -0.090 0.000 1.243 38 A HN 0.608 nan 8.150 nan 0.000 0.415 39 V N 1.702 121.096 119.914 -0.867 0.000 3.133 39 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 39 V C -0.686 174.948 176.094 -0.768 0.000 1.084 39 V CA -0.123 61.394 62.300 -1.305 0.000 1.089 39 V CB 1.440 32.261 31.823 -1.670 0.000 1.073 39 V HN 0.826 nan 8.190 nan 0.000 0.477 40 D N 3.904 123.930 120.400 -0.624 0.000 2.421 40 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 40 D C -0.971 175.238 176.300 -0.151 0.000 1.238 40 D CA -0.059 53.804 54.000 -0.228 0.000 0.919 40 D CB 1.079 41.801 40.800 -0.131 0.000 1.152 40 D HN 0.310 nan 8.370 nan 0.000 0.552 41 F N 1.985 121.990 119.950 0.092 0.000 2.471 41 F HA 0.104 4.631 4.527 -0.000 0.000 0.353 41 F C 1.912 177.743 175.800 0.051 0.000 1.113 41 F CA -0.805 57.150 58.000 -0.074 0.000 1.262 41 F CB 0.507 39.364 39.000 -0.238 0.000 1.146 41 F HN 0.464 nan 8.300 nan 0.000 0.578 42 W N 0.274 121.720 121.300 0.242 0.000 2.658 42 W HA 0.027 4.687 4.660 -0.000 0.000 0.263 42 W C -0.033 176.565 176.519 0.133 0.000 1.274 42 W CA 0.170 57.604 57.345 0.148 0.000 1.343 42 W CB -0.482 29.038 29.460 0.100 0.000 1.106 42 W HN 0.357 nan 8.180 nan 0.000 0.615 43 D N 2.512 122.690 120.400 -0.369 0.000 2.393 43 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 43 D C 1.324 177.562 176.300 -0.103 0.000 1.192 43 D CA 0.093 53.876 54.000 -0.361 0.000 0.882 43 D CB 1.081 41.347 40.800 -0.889 0.000 1.038 43 D HN -0.290 nan 8.370 nan 0.000 0.499 44 K N 1.582 122.003 120.400 0.035 0.000 2.152 44 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 44 K C 1.768 178.377 176.600 0.016 0.000 1.048 44 K CA 1.383 57.705 56.287 0.057 0.000 0.933 44 K CB -0.844 31.695 32.500 0.065 0.000 0.721 44 K HN 0.592 nan 8.250 nan 0.000 0.447 45 T N -1.910 112.627 114.554 -0.028 0.000 3.113 45 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 45 T C 1.231 175.872 174.700 -0.099 0.000 1.143 45 T CA 0.710 62.781 62.100 -0.048 0.000 1.090 45 T CB -0.422 68.419 68.868 -0.045 0.000 0.922 45 T HN 0.344 nan 8.240 nan 0.000 0.521 46 G N 2.603 111.309 108.800 -0.157 0.000 2.356 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.296 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.296 46 G C 0.163 174.882 174.900 -0.303 0.000 1.022 46 G CA 0.431 45.373 45.100 -0.264 0.000 0.961 46 G HN 1.193 nan 8.290 nan 0.000 0.510 47 T N -2.287 112.091 114.554 -0.294 0.000 2.926 47 T HA 0.326 4.676 4.350 -0.000 0.000 0.307 47 T C 1.492 175.977 174.700 -0.358 0.000 1.059 47 T CA 0.083 62.028 62.100 -0.259 0.000 1.122 47 T CB 1.170 69.937 68.868 -0.169 0.000 0.972 47 T HN 0.089 nan 8.240 nan 0.000 0.545 48 N N 0.503 118.965 118.700 -0.396 0.000 2.166 48 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 48 N C 1.325 176.480 175.510 -0.592 0.000 1.019 48 N CA 1.023 53.697 53.050 -0.626 0.000 0.856 48 N CB -0.772 37.075 38.487 -1.066 0.000 0.993 48 N HN 0.779 nan 8.380 nan 0.000 0.426 49 Y N 1.939 121.945 120.300 -0.490 0.000 2.165 49 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 49 Y C 1.838 177.664 175.900 -0.124 0.000 1.155 49 Y CA 1.557 59.518 58.100 -0.231 0.000 1.164 49 Y CB -0.147 38.233 38.460 -0.134 0.000 0.978 49 Y HN 0.079 nan 8.280 nan 0.000 0.513 50 N N -0.280 118.282 118.700 -0.231 0.000 2.305 50 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 50 N C 1.267 176.524 175.510 -0.422 0.000 1.019 50 N CA 1.146 54.002 53.050 -0.322 0.000 0.869 50 N CB -0.446 37.703 38.487 -0.565 0.000 1.000 50 N HN 0.350 nan 8.380 nan 0.000 0.431 51 N N 0.615 118.978 118.700 -0.562 0.000 2.300 51 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 51 N C 1.783 177.095 175.510 -0.329 0.000 1.016 51 N CA 0.821 53.427 53.050 -0.740 0.000 0.876 51 N CB -0.631 37.009 38.487 -1.412 0.000 0.979 51 N HN 0.239 nan 8.380 nan 0.000 0.432 52 G N 1.817 110.529 108.800 -0.147 0.000 2.459 52 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 52 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 52 G C -0.729 174.231 174.900 0.101 0.000 1.183 52 G CA 0.669 45.856 45.100 0.146 0.000 0.776 52 G HN 0.334 nan 8.290 nan 0.000 0.552 53 P HA -0.005 nan 4.420 nan 0.000 0.217 53 P C 2.117 179.463 177.300 0.078 0.000 1.150 53 P CA 0.607 63.740 63.100 0.055 0.000 0.832 53 P CB -0.021 31.681 31.700 0.002 0.000 0.787 54 V N -0.420 119.555 119.914 0.101 0.000 2.358 54 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 54 V C 2.337 178.519 176.094 0.146 0.000 1.047 54 V CA 1.531 63.936 62.300 0.175 0.000 1.035 54 V CB -1.180 30.806 31.823 0.272 0.000 0.658 54 V HN 0.066 nan 8.190 nan 0.000 0.452 55 L N 0.087 121.390 121.223 0.134 0.000 2.083 55 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 55 L C 2.625 179.344 176.870 -0.251 0.000 1.083 55 L CA 2.351 57.173 54.840 -0.030 0.000 0.752 55 L CB -0.811 41.207 42.059 -0.068 0.000 0.899 55 L HN 0.339 nan 8.230 nan 0.000 0.433 56 S N -0.551 115.008 115.700 -0.234 0.000 2.353 56 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 56 S C 2.209 176.800 174.600 -0.014 0.000 1.035 56 S CA 1.465 59.582 58.200 -0.137 0.000 1.025 56 S CB -0.237 63.052 63.200 0.149 0.000 0.902 56 S HN 0.550 nan 8.310 nan 0.000 0.440 57 R N -0.876 119.646 120.500 0.037 0.000 2.096 57 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 57 R C 2.134 178.451 176.300 0.028 0.000 1.127 57 R CA 1.625 57.753 56.100 0.046 0.000 0.968 57 R CB -0.596 29.750 30.300 0.076 0.000 0.861 57 R HN 0.518 nan 8.270 nan 0.000 0.440 58 F N 1.075 120.964 119.950 -0.102 0.000 2.102 58 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 58 F C 2.123 177.815 175.800 -0.180 0.000 1.105 58 F CA 1.270 59.187 58.000 -0.138 0.000 1.239 58 F CB -0.180 38.720 39.000 -0.166 0.000 0.991 58 F HN -0.279 nan 8.300 nan 0.000 0.474 59 V N -0.039 119.823 119.914 -0.086 0.000 2.358 59 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 59 V C 2.305 178.303 176.094 -0.159 0.000 1.047 59 V CA 2.032 64.244 62.300 -0.147 0.000 1.035 59 V CB -0.779 30.998 31.823 -0.077 0.000 0.658 59 V HN 0.326 nan 8.190 nan 0.000 0.452 60 Q N 0.723 120.469 119.800 -0.090 0.000 2.135 60 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 60 Q C 2.185 178.100 176.000 -0.142 0.000 0.981 60 Q CA 2.052 57.812 55.803 -0.071 0.000 0.856 60 Q CB -0.429 28.296 28.738 -0.021 0.000 0.902 60 Q HN 0.629 nan 8.270 nan 0.000 0.425 61 K N -0.939 119.333 120.400 -0.214 0.000 2.002 61 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 61 K C 1.864 178.251 176.600 -0.354 0.000 1.048 61 K CA 1.597 57.723 56.287 -0.268 0.000 0.930 61 K CB -0.168 32.127 32.500 -0.343 0.000 0.714 61 K HN 0.151 nan 8.250 nan 0.000 0.438 62 V N 1.998 121.586 119.914 -0.544 0.000 2.287 62 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 62 V C 2.379 178.267 176.094 -0.343 0.000 1.053 62 V CA 1.756 63.667 62.300 -0.648 0.000 1.027 62 V CB -0.409 30.911 31.823 -0.839 0.000 0.646 62 V HN 0.340 nan 8.190 nan 0.000 0.447 63 L N -0.328 120.757 121.223 -0.230 0.000 2.046 63 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 63 L C 2.404 179.214 176.870 -0.101 0.000 1.077 63 L CA 1.624 56.388 54.840 -0.126 0.000 0.747 63 L CB -0.791 41.220 42.059 -0.079 0.000 0.896 63 L HN 0.339 nan 8.230 nan 0.000 0.432 64 D N 0.134 120.469 120.400 -0.109 0.000 2.117 64 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 64 D C 2.093 178.350 176.300 -0.071 0.000 0.987 64 D CA 1.237 55.191 54.000 -0.078 0.000 0.829 64 D CB -0.066 40.689 40.800 -0.075 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 E N -0.360 119.781 120.200 -0.097 0.000 2.285 65 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 65 E C 1.915 178.498 176.600 -0.029 0.000 0.997 65 E CA 1.228 57.592 56.400 -0.060 0.000 0.845 65 E CB 0.081 29.741 29.700 -0.067 0.000 0.782 65 E HN 0.365 nan 8.360 nan 0.000 0.491 66 T N -3.607 110.920 114.554 -0.045 0.000 3.040 66 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 66 T C 1.700 176.393 174.700 -0.010 0.000 1.064 66 T CA 0.484 62.581 62.100 -0.005 0.000 1.110 66 T CB 0.604 69.475 68.868 0.006 0.000 0.921 66 T HN 0.236 nan 8.240 nan 0.000 0.480 67 G N 1.608 110.392 108.800 -0.027 0.000 2.176 67 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.253 67 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.253 67 G C 0.308 175.197 174.900 -0.018 0.000 0.979 67 G CA 0.007 45.094 45.100 -0.021 0.000 0.641 67 G HN 1.172 nan 8.290 nan 0.000 0.530 68 A N -0.213 122.595 122.820 -0.019 0.000 2.386 68 A HA 0.695 5.015 4.320 -0.000 0.000 0.248 68 A C 1.284 178.859 177.584 -0.016 0.000 1.082 68 A CA 1.009 53.039 52.037 -0.011 0.000 0.789 68 A CB 0.389 19.387 19.000 -0.003 0.000 1.025 68 A HN 0.341 nan 8.150 nan 0.000 0.490 69 K N 0.193 120.587 120.400 -0.010 0.000 2.167 69 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 69 K C -0.009 176.587 176.600 -0.006 0.000 1.052 69 K CA 1.151 57.433 56.287 -0.010 0.000 0.956 69 K CB -0.001 32.494 32.500 -0.008 0.000 0.735 69 K HN 0.700 nan 8.250 nan 0.000 0.451 70 K N 0.205 120.605 120.400 0.000 0.000 2.533 70 K HA 0.337 4.657 4.320 -0.000 0.000 0.272 70 K C -1.003 175.607 176.600 0.016 0.000 0.985 70 K CA -0.851 55.441 56.287 0.008 0.000 0.876 70 K CB 2.580 35.084 32.500 0.007 0.000 1.452 70 K HN -0.158 nan 8.250 nan 0.000 0.439 71 V N -2.240 117.688 119.914 0.023 0.000 3.019 71 V HA 0.590 4.710 4.120 -0.000 0.000 0.317 71 V C -0.922 175.197 176.094 0.042 0.000 1.094 71 V CA -0.730 61.589 62.300 0.032 0.000 1.000 71 V CB 1.883 33.711 31.823 0.009 0.000 1.060 71 V HN 0.626 nan 8.190 nan 0.000 0.443 72 D N 0.920 121.354 120.400 0.056 0.000 2.272 72 D HA 0.722 5.362 4.640 -0.000 0.000 0.247 72 D C -0.685 175.625 176.300 0.016 0.000 0.990 72 D CA -0.083 53.941 54.000 0.041 0.000 0.931 72 D CB 2.220 43.068 40.800 0.080 0.000 1.195 72 D HN 0.652 nan 8.370 nan 0.000 0.477 73 I N 0.539 121.103 120.570 -0.009 0.000 2.582 73 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 73 I C -0.881 175.208 176.117 -0.047 0.000 1.066 73 I CA -0.943 60.341 61.300 -0.026 0.000 1.053 73 I CB 2.462 40.469 38.000 0.011 0.000 1.241 73 I HN -0.101 nan 8.210 nan 0.000 0.421 74 V N 5.145 124.996 119.914 -0.104 0.000 2.376 74 V HA 0.697 4.817 4.120 -0.000 0.000 0.287 74 V C -0.027 176.030 176.094 -0.061 0.000 1.015 74 V CA -0.408 61.839 62.300 -0.089 0.000 0.834 74 V CB 1.397 33.120 31.823 -0.167 0.000 1.001 74 V HN 0.802 nan 8.190 nan 0.000 0.428 75 A N 3.852 126.718 122.820 0.077 0.000 2.350 75 A HA 0.766 5.086 4.320 -0.000 0.000 0.324 75 A C -0.833 176.913 177.584 0.270 0.000 1.118 75 A CA -0.554 51.585 52.037 0.169 0.000 0.783 75 A CB 1.159 20.236 19.000 0.128 0.000 1.236 75 A HN 0.909 nan 8.150 nan 0.000 0.457 76 H N 1.919 121.123 119.070 0.224 0.000 2.495 76 H HA 0.536 5.092 4.556 0.000 0.000 0.348 76 H C 0.446 175.828 175.328 0.090 0.000 1.113 76 H CA 0.510 56.622 56.048 0.107 0.000 1.195 76 H CB 1.377 31.147 29.762 0.013 0.000 1.521 76 H HN 1.003 nan 8.280 nan 0.000 0.509 77 S N 2.645 118.091 115.700 -0.423 0.000 3.938 77 S HA -0.367 4.103 4.470 -0.000 0.000 0.624 77 S C 1.457 176.033 174.600 -0.041 0.000 2.186 77 S CA 1.373 59.450 58.200 -0.204 0.000 4.144 77 S CB -1.016 62.078 63.200 -0.177 0.000 0.230 77 S HN 0.802 nan 8.310 nan 0.000 0.755 78 M N 2.919 122.514 119.600 -0.010 0.000 2.346 78 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 78 M C 1.899 178.196 176.300 -0.006 0.000 1.064 78 M CA 2.280 57.566 55.300 -0.023 0.000 1.083 78 M CB -1.214 31.365 32.600 -0.034 0.000 1.399 78 M HN 0.656 nan 8.290 nan 0.000 0.435 79 G N -1.162 107.677 108.800 0.065 0.000 2.448 79 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 79 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 79 G C 1.476 176.431 174.900 0.092 0.000 1.127 79 G CA 0.714 45.882 45.100 0.114 0.000 0.766 79 G HN 0.624 nan 8.290 nan 0.000 0.552 80 G N 0.986 109.829 108.800 0.072 0.000 2.402 80 G HA2 0.092 4.052 3.960 -0.000 0.000 0.216 80 G HA3 0.092 4.052 3.960 -0.000 0.000 0.216 80 G C 2.026 176.967 174.900 0.069 0.000 1.162 80 G CA 1.378 46.526 45.100 0.081 0.000 0.777 80 G HN 0.576 nan 8.290 nan 0.000 0.539 81 A N 1.454 124.288 122.820 0.024 0.000 1.902 81 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 81 A C 2.282 179.895 177.584 0.049 0.000 1.181 81 A CA 1.884 53.930 52.037 0.016 0.000 0.623 81 A CB -0.454 18.522 19.000 -0.040 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 N N -0.111 118.590 118.700 0.001 0.000 2.120 82 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 82 N C 1.717 177.320 175.510 0.155 0.000 1.024 82 N CA 1.921 54.972 53.050 0.002 0.000 0.852 82 N CB -0.957 37.424 38.487 -0.177 0.000 1.003 82 N HN 0.478 nan 8.380 nan 0.000 0.424 83 T N 1.909 116.557 114.554 0.156 0.000 2.746 83 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 83 T C 2.115 176.973 174.700 0.263 0.000 1.039 83 T CA 0.678 62.912 62.100 0.225 0.000 1.142 83 T CB -0.217 68.761 68.868 0.183 0.000 0.866 83 T HN 0.139 nan 8.240 nan 0.000 0.444 84 L N -0.431 120.917 121.223 0.209 0.000 2.141 84 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 84 L C 2.335 179.306 176.870 0.167 0.000 1.094 84 L CA 1.195 56.143 54.840 0.179 0.000 0.763 84 L CB -0.506 41.627 42.059 0.124 0.000 0.908 84 L HN 0.275 nan 8.230 nan 0.000 0.437 85 Y N -0.358 119.988 120.300 0.077 0.000 2.200 85 Y HA -0.341 4.209 4.550 -0.000 0.000 0.290 85 Y C 2.634 178.597 175.900 0.104 0.000 1.137 85 Y CA 1.508 59.645 58.100 0.062 0.000 1.163 85 Y CB -0.430 38.049 38.460 0.032 0.000 0.988 85 Y HN 0.179 nan 8.280 nan 0.000 0.518 86 Y N 0.399 120.716 120.300 0.028 0.000 2.165 86 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 86 Y C 2.020 177.876 175.900 -0.073 0.000 1.155 86 Y CA 1.954 60.033 58.100 -0.036 0.000 1.164 86 Y CB -0.729 37.762 38.460 0.052 0.000 0.978 86 Y HN 0.188 nan 8.280 nan 0.000 0.513 87 I N 0.045 120.510 120.570 -0.175 0.000 2.353 87 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 87 I C 2.564 178.575 176.117 -0.177 0.000 1.119 87 I CA 1.473 62.624 61.300 -0.248 0.000 1.417 87 I CB -0.373 37.603 38.000 -0.040 0.000 1.078 87 I HN 0.135 nan 8.210 nan 0.000 0.421 88 K N 1.151 121.475 120.400 -0.126 0.000 2.044 88 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 88 K C 1.506 177.994 176.600 -0.186 0.000 1.049 88 K CA 1.706 57.923 56.287 -0.118 0.000 0.945 88 K CB 0.121 32.587 32.500 -0.056 0.000 0.724 88 K HN 0.224 nan 8.250 nan 0.000 0.440 89 N N -0.368 118.127 118.700 -0.342 0.000 2.368 89 N HA 0.146 4.886 4.740 -0.000 0.000 0.178 89 N C 0.509 175.827 175.510 -0.321 0.000 1.076 89 N CA 0.123 52.948 53.050 -0.376 0.000 0.889 89 N CB 0.463 38.572 38.487 -0.628 0.000 1.040 89 N HN 0.033 nan 8.380 nan 0.000 0.463 90 L N 0.099 121.123 121.223 -0.332 0.000 2.793 90 L HA 0.273 4.613 4.340 -0.000 0.000 0.188 90 L C 0.593 177.349 176.870 -0.190 0.000 1.949 90 L CA -0.439 54.291 54.840 -0.183 0.000 2.556 90 L CB 0.092 42.132 42.059 -0.031 0.000 2.898 90 L HN 0.141 nan 8.230 nan 0.000 0.621 91 D N -0.595 119.708 120.400 -0.163 0.000 2.463 91 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 91 D C 1.203 177.269 176.300 -0.390 0.000 1.174 91 D CA 0.225 54.115 54.000 -0.184 0.000 0.829 91 D CB 0.341 41.120 40.800 -0.034 0.000 0.993 91 D HN 0.573 nan 8.370 nan 0.000 0.497 92 G N 0.817 109.044 108.800 -0.956 0.000 2.650 92 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 92 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 92 G C 1.545 176.169 174.900 -0.461 0.000 1.136 92 G CA 0.401 44.768 45.100 -1.222 0.000 0.789 92 G HN 0.385 nan 8.290 nan 0.000 0.536 93 G N 1.713 110.323 108.800 -0.316 0.000 2.507 93 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 93 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 93 G C 1.429 176.267 174.900 -0.103 0.000 1.119 93 G CA 1.323 46.327 45.100 -0.161 0.000 0.751 93 G HN 0.640 nan 8.290 nan 0.000 0.574 94 N N -0.863 117.778 118.700 -0.099 0.000 2.204 94 N HA 0.126 4.866 4.740 -0.000 0.000 0.219 94 N C 0.922 176.410 175.510 -0.037 0.000 1.151 94 N CA -0.099 52.918 53.050 -0.055 0.000 0.867 94 N CB 0.323 38.784 38.487 -0.043 0.000 1.043 94 N HN 0.267 nan 8.380 nan 0.000 0.516 95 K N -0.110 120.267 120.400 -0.039 0.000 2.438 95 K HA 0.280 4.600 4.320 -0.000 0.000 0.206 95 K C -0.533 176.088 176.600 0.035 0.000 1.081 95 K CA -0.029 56.266 56.287 0.013 0.000 1.053 95 K CB 1.834 34.377 32.500 0.071 0.000 0.908 95 K HN -0.068 nan 8.250 nan 0.000 0.556 96 V N 0.763 120.679 119.914 0.004 0.000 2.540 96 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 96 V C 0.333 176.406 176.094 -0.035 0.000 1.035 96 V CA -0.507 61.796 62.300 0.005 0.000 0.873 96 V CB 1.526 33.355 31.823 0.010 0.000 0.992 96 V HN 0.179 nan 8.190 nan 0.000 0.428 97 A N 3.976 126.779 122.820 -0.029 0.000 1.963 97 A HA 0.358 4.678 4.320 -0.000 0.000 0.211 97 A C 0.731 178.271 177.584 -0.073 0.000 1.380 97 A CA 0.341 52.358 52.037 -0.034 0.000 0.690 97 A CB 0.108 19.109 19.000 0.002 0.000 1.060 97 A HN 0.686 nan 8.150 nan 0.000 0.498 98 N N -0.153 118.513 118.700 -0.056 0.000 2.342 98 N HA 0.521 5.261 4.740 -0.000 0.000 0.293 98 N C -1.628 173.810 175.510 -0.121 0.000 1.026 98 N CA -0.097 52.904 53.050 -0.083 0.000 0.857 98 N CB 2.335 40.825 38.487 0.005 0.000 1.256 98 N HN 0.038 nan 8.380 nan 0.000 0.484 99 V N 1.910 121.690 119.914 -0.223 0.000 2.540 99 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 99 V C -0.275 175.796 176.094 -0.039 0.000 1.035 99 V CA -0.711 61.485 62.300 -0.174 0.000 0.873 99 V CB 2.111 33.712 31.823 -0.370 0.000 0.992 99 V HN 0.325 nan 8.190 nan 0.000 0.428 100 V N 3.858 123.782 119.914 0.017 0.000 2.482 100 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 100 V C 0.070 176.212 176.094 0.079 0.000 1.026 100 V CA -0.467 61.864 62.300 0.051 0.000 0.856 100 V CB 2.225 34.058 31.823 0.018 0.000 1.001 100 V HN 1.010 nan 8.190 nan 0.000 0.424 101 T N 3.545 118.168 114.554 0.115 0.000 2.859 101 T HA 0.810 5.160 4.350 -0.000 0.000 0.281 101 T C -0.708 174.061 174.700 0.115 0.000 1.005 101 T CA -0.681 61.493 62.100 0.124 0.000 1.025 101 T CB 1.417 70.366 68.868 0.135 0.000 0.977 101 T HN 0.372 nan 8.240 nan 0.000 0.458 102 L N 2.749 124.049 121.223 0.128 0.000 2.318 102 L HA 0.611 4.951 4.340 -0.000 0.000 0.277 102 L C 1.234 178.160 176.870 0.093 0.000 1.008 102 L CA -0.962 53.954 54.840 0.126 0.000 0.846 102 L CB 1.019 43.181 42.059 0.171 0.000 1.220 102 L HN 1.154 nan 8.230 nan 0.000 0.423 103 G N 2.269 111.133 108.800 0.107 0.000 2.341 103 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 103 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 103 G C 0.549 175.472 174.900 0.039 0.000 1.021 103 G CA 0.214 45.374 45.100 0.100 0.000 0.905 103 G HN 0.933 nan 8.290 nan 0.000 0.508 104 G N -0.755 108.068 108.800 0.038 0.000 2.406 104 G HA2 0.628 4.588 3.960 -0.000 0.000 0.251 104 G HA3 0.628 4.588 3.960 -0.000 0.000 0.251 104 G C 0.700 175.574 174.900 -0.042 0.000 1.271 104 G CA 0.396 45.499 45.100 0.006 0.000 0.859 104 G HN 1.572 nan 8.290 nan 0.000 0.540 105 A N 2.911 125.695 122.820 -0.061 0.000 3.117 105 A HA 0.193 4.513 4.320 -0.000 0.000 0.255 105 A C 1.614 179.141 177.584 -0.095 0.000 1.583 105 A CA -0.540 51.429 52.037 -0.113 0.000 1.234 105 A CB -0.461 18.474 19.000 -0.109 0.000 1.076 105 A HN 0.626 nan 8.150 nan 0.000 0.653 106 N N 1.272 119.925 118.700 -0.079 0.000 2.104 106 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 106 N C 1.380 176.852 175.510 -0.062 0.000 1.024 106 N CA 1.294 54.315 53.050 -0.048 0.000 0.853 106 N CB -0.229 38.238 38.487 -0.034 0.000 1.008 106 N HN 0.642 nan 8.380 nan 0.000 0.424 107 R N 0.717 121.153 120.500 -0.106 0.000 2.357 107 R HA 0.103 4.443 4.340 -0.000 0.000 0.202 107 R C 1.633 177.897 176.300 -0.060 0.000 1.047 107 R CA 0.131 56.182 56.100 -0.082 0.000 1.034 107 R CB -0.212 30.027 30.300 -0.101 0.000 0.875 107 R HN 0.271 nan 8.270 nan 0.000 0.473 108 L N -0.391 120.789 121.223 -0.072 0.000 2.465 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 108 L C 1.303 178.158 176.870 -0.026 0.000 1.145 108 L CA 0.985 55.792 54.840 -0.055 0.000 0.834 108 L CB -0.034 41.980 42.059 -0.075 0.000 0.944 108 L HN 0.182 nan 8.230 nan 0.000 0.451 109 T N -3.066 111.485 114.554 -0.005 0.000 3.138 109 T HA 0.085 4.435 4.350 -0.000 0.000 0.245 109 T C 0.603 175.325 174.700 0.037 0.000 0.982 109 T CA 0.430 62.556 62.100 0.044 0.000 1.134 109 T CB 0.882 69.803 68.868 0.089 0.000 1.032 109 T HN 0.172 nan 8.240 nan 0.000 0.442 110 T N -0.825 113.734 114.554 0.008 0.000 2.786 110 T HA 0.526 4.876 4.350 -0.000 0.000 0.316 110 T C -0.231 174.448 174.700 -0.035 0.000 1.503 110 T CA 0.047 62.142 62.100 -0.009 0.000 1.019 110 T CB 1.402 70.264 68.868 -0.011 0.000 1.415 110 T HN 0.121 nan 8.240 nan 0.000 0.496 111 G N 1.435 110.212 108.800 -0.038 0.000 3.159 111 G HA2 0.313 4.273 3.960 -0.000 0.000 0.232 111 G HA3 0.313 4.273 3.960 -0.000 0.000 0.232 111 G C 0.018 174.874 174.900 -0.073 0.000 1.116 111 G CA -0.176 44.895 45.100 -0.048 0.000 0.767 111 G HN 0.567 nan 8.290 nan 0.000 0.547 112 K N 0.499 120.844 120.400 -0.091 0.000 2.207 112 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 112 K C -0.492 175.965 176.600 -0.239 0.000 0.941 112 K CA -0.781 55.432 56.287 -0.124 0.000 0.825 112 K CB 2.444 34.896 32.500 -0.080 0.000 1.119 112 K HN -0.007 nan 8.250 nan 0.000 0.430 113 A N 4.397 127.025 122.820 -0.320 0.000 2.666 113 A HA 0.182 4.502 4.320 -0.000 0.000 0.301 113 A C 0.111 177.492 177.584 -0.339 0.000 1.470 113 A CA -0.403 51.225 52.037 -0.681 0.000 1.159 113 A CB -0.816 17.867 19.000 -0.530 0.000 1.116 113 A HN 0.659 nan 8.150 nan 0.000 0.548 114 L N 4.457 125.547 121.223 -0.222 0.000 2.584 114 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 114 L C -0.860 176.127 176.870 0.194 0.000 1.195 114 L CA -1.074 53.780 54.840 0.023 0.000 0.920 114 L CB 0.616 42.702 42.059 0.044 0.000 1.173 114 L HN 0.539 nan 8.230 nan 0.000 0.489 115 P HA -0.020 nan 4.420 nan 0.000 0.225 115 P C 0.802 178.145 177.300 0.073 0.000 1.156 115 P CA 1.185 64.356 63.100 0.117 0.000 0.787 115 P CB 0.517 32.256 31.700 0.064 0.000 0.802 116 G N -0.121 108.704 108.800 0.042 0.000 2.587 116 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 116 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 116 G C 0.796 175.689 174.900 -0.012 0.000 1.327 116 G CA 0.320 45.420 45.100 0.000 0.000 0.898 116 G HN 0.254 nan 8.290 nan 0.000 0.551 117 T N -2.614 111.925 114.554 -0.024 0.000 3.043 117 T HA 0.226 4.576 4.350 -0.000 0.000 0.263 117 T C 0.684 175.376 174.700 -0.013 0.000 1.094 117 T CA 1.755 63.841 62.100 -0.022 0.000 1.127 117 T CB 0.212 69.062 68.868 -0.031 0.000 0.905 117 T HN 0.635 nan 8.240 nan 0.000 0.490 118 D N 2.658 123.053 120.400 -0.008 0.000 2.392 118 D HA 0.280 4.920 4.640 -0.000 0.000 0.228 118 D C -1.599 174.703 176.300 0.003 0.000 1.074 118 D CA -2.556 51.441 54.000 -0.004 0.000 0.838 118 D CB 2.195 42.992 40.800 -0.005 0.000 1.067 118 D HN 0.017 nan 8.370 nan 0.000 0.511 119 P HA -0.064 nan 4.420 nan 0.000 0.225 119 P C 0.477 177.782 177.300 0.009 0.000 1.148 119 P CA 0.594 63.699 63.100 0.007 0.000 0.779 119 P CB 0.650 32.353 31.700 0.005 0.000 0.780 120 N N -0.738 117.966 118.700 0.006 0.000 2.325 120 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 120 N C 0.896 176.410 175.510 0.007 0.000 1.088 120 N CA 0.439 53.493 53.050 0.006 0.000 0.879 120 N CB 0.301 38.790 38.487 0.003 0.000 0.983 120 N HN 0.254 nan 8.380 nan 0.000 0.471 121 Q N 1.464 121.268 119.800 0.006 0.000 3.300 121 Q HA 0.166 4.506 4.340 -0.000 0.000 0.271 121 Q C -1.155 174.850 176.000 0.008 0.000 0.926 121 Q CA -0.193 55.614 55.803 0.006 0.000 0.788 121 Q CB 0.414 29.152 28.738 -0.000 0.000 1.385 121 Q HN 0.079 nan 8.270 nan 0.000 0.424 122 K N 1.611 122.022 120.400 0.019 0.000 2.295 122 K HA 0.291 4.611 4.320 -0.000 0.000 0.270 122 K C 0.390 177.006 176.600 0.026 0.000 1.011 122 K CA -0.150 56.157 56.287 0.034 0.000 0.953 122 K CB 1.070 33.603 32.500 0.054 0.000 0.956 122 K HN 0.422 nan 8.250 nan 0.000 0.477 123 I N 3.804 124.390 120.570 0.028 0.000 2.598 123 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 123 I C 0.184 176.261 176.117 -0.066 0.000 1.140 123 I CA 0.099 61.358 61.300 -0.068 0.000 1.420 123 I CB 0.043 37.977 38.000 -0.109 0.000 1.387 123 I HN 0.272 nan 8.210 nan 0.000 0.553 124 L N 7.296 128.432 121.223 -0.146 0.000 2.325 124 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 124 L C -0.938 175.821 176.870 -0.185 0.000 1.054 124 L CA -0.620 54.194 54.840 -0.043 0.000 0.804 124 L CB 0.843 42.902 42.059 -0.001 0.000 1.200 124 L HN 0.415 nan 8.230 nan 0.000 0.436 125 Y N 0.213 120.537 120.300 0.040 0.000 2.462 125 Y HA 0.494 5.044 4.550 -0.000 0.000 0.346 125 Y C 0.011 175.937 175.900 0.044 0.000 0.976 125 Y CA -0.791 57.335 58.100 0.043 0.000 1.044 125 Y CB 2.485 40.971 38.460 0.043 0.000 1.230 125 Y HN 0.350 nan 8.280 nan 0.000 0.455 126 T N 1.543 116.216 114.554 0.199 0.000 2.965 126 T HA 0.248 4.598 4.350 -0.000 0.000 0.306 126 T C -0.902 173.878 174.700 0.133 0.000 0.991 126 T CA -0.790 61.387 62.100 0.128 0.000 1.001 126 T CB 0.989 69.902 68.868 0.074 0.000 0.984 126 T HN 0.493 nan 8.240 nan 0.000 0.446 127 S N 4.257 120.041 115.700 0.140 0.000 2.461 127 S HA 0.599 5.069 4.470 -0.000 0.000 0.322 127 S C -0.094 174.579 174.600 0.123 0.000 1.063 127 S CA -0.702 57.600 58.200 0.170 0.000 1.120 127 S CB -0.245 63.086 63.200 0.218 0.000 0.968 127 S HN 0.572 nan 8.310 nan 0.000 0.467 128 I N 6.503 127.114 120.570 0.068 0.000 2.353 128 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 128 I C -0.845 175.286 176.117 0.023 0.000 0.992 128 I CA -0.903 60.353 61.300 -0.074 0.000 1.268 128 I CB 1.010 38.975 38.000 -0.058 0.000 1.387 128 I HN 0.707 nan 8.210 nan 0.000 0.478 129 Y N 2.861 123.148 120.300 -0.022 0.000 2.552 129 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 129 Y C -0.733 175.139 175.900 -0.047 0.000 1.094 129 Y CA -1.242 56.846 58.100 -0.020 0.000 1.028 129 Y CB 1.135 39.586 38.460 -0.015 0.000 1.321 129 Y HN 0.406 nan 8.280 nan 0.000 0.456 130 S N 0.719 116.502 115.700 0.138 0.000 2.525 130 S HA 0.380 4.850 4.470 -0.000 0.000 0.290 130 S C 0.830 175.498 174.600 0.114 0.000 1.152 130 S CA -0.059 58.171 58.200 0.051 0.000 1.072 130 S CB 0.953 64.181 63.200 0.046 0.000 1.027 130 S HN 1.063 nan 8.310 nan 0.000 0.500 131 S N 3.387 119.127 115.700 0.067 0.000 2.515 131 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 131 S C 1.371 176.042 174.600 0.119 0.000 0.987 131 S CA 0.516 58.792 58.200 0.126 0.000 0.936 131 S CB -0.284 63.034 63.200 0.198 0.000 0.766 131 S HN 0.876 nan 8.310 nan 0.000 0.528 132 A N 0.891 123.775 122.820 0.107 0.000 2.308 132 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 132 A C 0.665 178.299 177.584 0.084 0.000 1.216 132 A CA -0.208 51.884 52.037 0.092 0.000 0.864 132 A CB -0.173 18.881 19.000 0.090 0.000 0.902 132 A HN 0.415 nan 8.150 nan 0.000 0.499 133 D N 0.666 121.123 120.400 0.094 0.000 2.382 133 D HA 0.091 4.731 4.640 -0.000 0.000 0.259 133 D C 0.778 177.104 176.300 0.043 0.000 1.224 133 D CA 0.171 54.229 54.000 0.097 0.000 0.894 133 D CB 0.522 41.398 40.800 0.127 0.000 1.127 133 D HN 0.150 nan 8.370 nan 0.000 0.487 134 M N 4.033 123.648 119.600 0.025 0.000 2.441 134 M HA 0.013 4.493 4.480 -0.000 0.000 0.244 134 M C 1.068 177.325 176.300 -0.071 0.000 1.122 134 M CA -0.020 55.275 55.300 -0.008 0.000 1.041 134 M CB 0.319 32.924 32.600 0.009 0.000 1.438 134 M HN 0.456 nan 8.290 nan 0.000 0.484 135 I N -0.777 119.692 120.570 -0.168 0.000 3.039 135 I HA 0.117 4.287 4.170 -0.000 0.000 0.270 135 I C 0.752 176.666 176.117 -0.337 0.000 1.150 135 I CA 0.718 61.823 61.300 -0.325 0.000 1.448 135 I CB -0.086 37.517 38.000 -0.662 0.000 1.197 135 I HN -0.177 nan 8.210 nan 0.000 0.450 136 V N 4.114 123.830 119.914 -0.330 0.000 2.349 136 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 136 V C 0.310 176.327 176.094 -0.128 0.000 1.014 136 V CA -0.613 61.558 62.300 -0.215 0.000 0.826 136 V CB 1.504 33.231 31.823 -0.161 0.000 1.009 136 V HN 0.133 nan 8.190 nan 0.000 0.431 137 M N 3.491 123.015 119.600 -0.127 0.000 2.251 137 M HA 0.116 4.596 4.480 -0.000 0.000 0.343 137 M C 1.353 177.556 176.300 -0.162 0.000 1.245 137 M CA 0.284 55.544 55.300 -0.066 0.000 1.061 137 M CB -0.021 32.621 32.600 0.070 0.000 1.723 137 M HN 0.540 nan 8.290 nan 0.000 0.449 138 N N 2.097 120.734 118.700 -0.104 0.000 2.272 138 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 138 N C 1.334 176.643 175.510 -0.334 0.000 1.014 138 N CA 1.240 54.122 53.050 -0.280 0.000 0.870 138 N CB -0.585 37.771 38.487 -0.217 0.000 0.975 138 N HN 0.749 nan 8.380 nan 0.000 0.433 139 Y N -0.052 120.128 120.300 -0.201 0.000 2.403 139 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 139 Y C 1.743 177.547 175.900 -0.160 0.000 1.143 139 Y CA 0.823 58.822 58.100 -0.168 0.000 1.257 139 Y CB -0.658 37.742 38.460 -0.102 0.000 0.984 139 Y HN -0.050 nan 8.280 nan 0.000 0.550 140 L N -0.298 120.429 121.223 -0.826 0.000 2.418 140 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 140 L C 2.086 178.749 176.870 -0.344 0.000 1.125 140 L CA 0.827 55.268 54.840 -0.665 0.000 0.835 140 L CB -0.294 41.356 42.059 -0.680 0.000 0.953 140 L HN 0.209 nan 8.230 nan 0.000 0.454 141 S N -1.007 114.487 115.700 -0.343 0.000 2.458 141 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 141 S C 0.835 175.327 174.600 -0.180 0.000 1.019 141 S CA 0.042 58.101 58.200 -0.236 0.000 0.937 141 S CB 0.040 63.095 63.200 -0.241 0.000 0.788 141 S HN 0.305 nan 8.310 nan 0.000 0.511 142 R N 1.322 121.660 120.500 -0.270 0.000 2.489 142 R HA 0.350 4.690 4.340 -0.000 0.000 0.287 142 R C -0.849 175.417 176.300 -0.056 0.000 1.053 142 R CA 0.339 56.374 56.100 -0.108 0.000 1.036 142 R CB 0.243 30.475 30.300 -0.114 0.000 0.966 142 R HN 0.234 nan 8.270 nan 0.000 0.432 143 L N 2.973 124.182 121.223 -0.023 0.000 2.362 143 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 143 L C -0.547 176.289 176.870 -0.056 0.000 0.998 143 L CA -1.101 53.696 54.840 -0.072 0.000 0.820 143 L CB 2.064 44.036 42.059 -0.144 0.000 1.270 143 L HN 0.469 nan 8.230 nan 0.000 0.415 144 D N 2.799 123.162 120.400 -0.061 0.000 2.401 144 D HA 0.308 4.948 4.640 -0.000 0.000 0.254 144 D C 1.106 177.375 176.300 -0.051 0.000 1.192 144 D CA 0.966 54.943 54.000 -0.039 0.000 0.885 144 D CB 1.514 42.295 40.800 -0.032 0.000 1.147 144 D HN 0.858 nan 8.370 nan 0.000 0.478 145 G N 1.037 109.826 108.800 -0.019 0.000 2.213 145 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.226 145 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.226 145 G C 0.443 175.355 174.900 0.020 0.000 0.992 145 G CA 0.138 45.235 45.100 -0.005 0.000 0.632 145 G HN 0.852 nan 8.290 nan 0.000 0.511 146 A N -0.099 122.728 122.820 0.011 0.000 2.248 146 A HA 0.834 5.154 4.320 -0.000 0.000 0.316 146 A C 0.576 178.209 177.584 0.081 0.000 1.101 146 A CA 0.204 52.284 52.037 0.071 0.000 0.875 146 A CB 0.606 19.643 19.000 0.062 0.000 1.207 146 A HN 0.737 nan 8.150 nan 0.000 0.504 147 R N 1.547 122.108 120.500 0.102 0.000 2.210 147 R HA 0.152 4.492 4.340 -0.000 0.000 0.338 147 R C -1.238 175.111 176.300 0.082 0.000 1.062 147 R CA -0.271 55.876 56.100 0.078 0.000 0.902 147 R CB -0.040 30.301 30.300 0.069 0.000 1.050 147 R HN 0.723 nan 8.270 nan 0.000 0.461 148 N N 4.222 122.973 118.700 0.085 0.000 2.437 148 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 148 N C -1.140 174.361 175.510 -0.015 0.000 0.983 148 N CA -0.321 52.806 53.050 0.129 0.000 0.937 148 N CB 2.223 40.856 38.487 0.243 0.000 1.122 148 N HN 0.249 nan 8.380 nan 0.000 0.499 149 V N 2.339 122.130 119.914 -0.205 0.000 2.350 149 V HA 0.257 4.377 4.120 -0.000 0.000 0.285 149 V C 0.256 175.898 176.094 -0.753 0.000 1.014 149 V CA -0.793 61.308 62.300 -0.331 0.000 0.831 149 V CB 1.610 33.312 31.823 -0.203 0.000 1.000 149 V HN 0.556 nan 8.190 nan 0.000 0.433 150 Q N 4.972 124.380 119.800 -0.652 0.000 2.256 150 Q HA 0.712 5.052 4.340 -0.000 0.000 0.254 150 Q C -0.645 175.054 176.000 -0.502 0.000 0.916 150 Q CA -0.450 54.916 55.803 -0.729 0.000 0.932 150 Q CB 1.609 30.175 28.738 -0.287 0.000 1.207 150 Q HN 0.886 nan 8.270 nan 0.000 0.426 151 I N -0.599 119.676 120.570 -0.493 0.000 3.264 151 I HA 0.633 4.803 4.170 -0.000 0.000 0.309 151 I C -1.082 174.697 176.117 -0.564 0.000 1.099 151 I CA -1.136 59.910 61.300 -0.423 0.000 0.989 151 I CB 1.998 39.877 38.000 -0.202 0.000 1.250 151 I HN 0.663 nan 8.210 nan 0.000 0.478 152 H N -1.014 118.052 119.070 -0.007 0.000 2.906 152 H HA 0.664 5.220 4.556 -0.000 0.000 0.337 152 H C 0.661 175.999 175.328 0.016 0.000 1.257 152 H CA 0.069 56.126 56.048 0.015 0.000 1.192 152 H CB 1.516 31.287 29.762 0.015 0.000 1.912 152 H HN 0.996 nan 8.280 nan 0.000 0.573 153 G N -0.332 108.573 108.800 0.174 0.000 2.746 153 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.236 153 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.236 153 G C 0.387 175.329 174.900 0.071 0.000 1.172 153 G CA 0.831 45.990 45.100 0.099 0.000 0.736 153 G HN 0.921 nan 8.290 nan 0.000 0.519 154 V N 0.373 120.323 119.914 0.060 0.000 2.775 154 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 154 V C 1.153 177.288 176.094 0.067 0.000 1.062 154 V CA 0.077 62.408 62.300 0.051 0.000 1.063 154 V CB 1.068 32.907 31.823 0.027 0.000 0.994 154 V HN 1.273 nan 8.190 nan 0.000 0.483 155 G N 0.612 109.457 108.800 0.076 0.000 2.537 155 G HA2 0.332 4.292 3.960 -0.000 0.000 0.297 155 G HA3 0.332 4.292 3.960 -0.000 0.000 0.297 155 G C 0.378 175.364 174.900 0.142 0.000 1.310 155 G CA -0.090 45.075 45.100 0.107 0.000 1.027 155 G HN 0.983 nan 8.290 nan 0.000 0.505 156 H N -0.775 118.335 119.070 0.065 0.000 2.390 156 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 156 H C 2.340 177.767 175.328 0.164 0.000 1.106 156 H CA 1.676 57.782 56.048 0.097 0.000 1.297 156 H CB 0.172 29.968 29.762 0.056 0.000 1.375 156 H HN 0.207 nan 8.280 nan 0.000 0.509 157 I N -0.727 119.917 120.570 0.124 0.000 2.480 157 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 157 I C 2.636 178.756 176.117 0.005 0.000 1.124 157 I CA 1.197 62.521 61.300 0.040 0.000 1.444 157 I CB -1.533 36.529 38.000 0.103 0.000 1.098 157 I HN 0.403 nan 8.210 nan 0.000 0.428 158 G N 1.076 109.911 108.800 0.059 0.000 2.501 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 158 G C 1.798 176.677 174.900 -0.036 0.000 1.114 158 G CA 0.246 45.384 45.100 0.063 0.000 0.757 158 G HN 0.319 nan 8.290 nan 0.000 0.559 159 L N -0.334 120.836 121.223 -0.088 0.000 2.191 159 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 159 L C 2.493 179.189 176.870 -0.290 0.000 1.103 159 L CA 0.544 55.305 54.840 -0.132 0.000 0.769 159 L CB -0.188 41.838 42.059 -0.055 0.000 0.908 159 L HN 0.228 nan 8.230 nan 0.000 0.438 160 L N -1.714 119.184 121.223 -0.541 0.000 2.554 160 L HA -0.073 4.267 4.340 -0.000 0.000 0.226 160 L C 0.076 176.321 176.870 -1.042 0.000 1.137 160 L CA 0.309 54.609 54.840 -0.898 0.000 0.863 160 L CB 0.040 41.306 42.059 -1.321 0.000 0.985 160 L HN 0.211 nan 8.230 nan 0.000 0.451 161 Y N -1.260 118.962 120.300 -0.132 0.000 2.555 161 Y HA 0.340 4.890 4.550 0.000 0.000 0.317 161 Y C 0.193 176.039 175.900 -0.090 0.000 0.928 161 Y CA -0.695 57.345 58.100 -0.099 0.000 1.116 161 Y CB 0.786 39.197 38.460 -0.081 0.000 1.169 161 Y HN -0.152 nan 8.280 nan 0.000 0.627 162 S N -0.574 115.094 115.700 -0.053 0.000 2.561 162 S HA 0.357 4.827 4.470 -0.000 0.000 0.303 162 S C 1.033 175.558 174.600 -0.125 0.000 1.110 162 S CA -0.192 57.971 58.200 -0.062 0.000 1.034 162 S CB 1.778 64.937 63.200 -0.069 0.000 1.010 162 S HN 0.345 nan 8.310 nan 0.000 0.482 163 S N 2.986 118.630 115.700 -0.094 0.000 2.368 163 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 163 S C 1.773 176.282 174.600 -0.150 0.000 1.030 163 S CA 2.032 60.156 58.200 -0.127 0.000 0.999 163 S CB -0.486 62.683 63.200 -0.051 0.000 0.844 163 S HN 0.862 nan 8.310 nan 0.000 0.459 164 Q N 0.099 119.840 119.800 -0.099 0.000 2.079 164 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 164 Q C 2.001 177.929 176.000 -0.120 0.000 0.974 164 Q CA 1.798 57.549 55.803 -0.086 0.000 0.840 164 Q CB -0.155 28.551 28.738 -0.052 0.000 0.898 164 Q HN 0.472 nan 8.270 nan 0.000 0.430 165 V N 1.828 121.659 119.914 -0.139 0.000 2.343 165 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 165 V C 1.969 177.931 176.094 -0.220 0.000 1.051 165 V CA 1.879 64.089 62.300 -0.150 0.000 1.036 165 V CB -0.764 30.975 31.823 -0.140 0.000 0.654 165 V HN 0.452 nan 8.190 nan 0.000 0.451 166 N N 0.457 118.937 118.700 -0.367 0.000 2.069 166 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 166 N C 2.086 177.279 175.510 -0.529 0.000 1.031 166 N CA 1.906 54.524 53.050 -0.721 0.000 0.852 166 N CB -0.544 37.114 38.487 -1.381 0.000 1.018 166 N HN 0.408 nan 8.380 nan 0.000 0.423 167 S N 0.932 116.452 115.700 -0.300 0.000 2.382 167 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 167 S C 2.096 176.695 174.600 -0.002 0.000 1.027 167 S CA 0.635 58.809 58.200 -0.043 0.000 0.991 167 S CB -0.191 63.000 63.200 -0.015 0.000 0.823 167 S HN 0.258 nan 8.310 nan 0.000 0.469 168 L N 0.711 121.903 121.223 -0.052 0.000 2.156 168 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 168 L C 2.113 178.976 176.870 -0.011 0.000 1.095 168 L CA 0.827 55.652 54.840 -0.025 0.000 0.770 168 L CB -0.466 41.563 42.059 -0.051 0.000 0.914 168 L HN 0.291 nan 8.230 nan 0.000 0.439 169 I N -0.029 120.514 120.570 -0.044 0.000 2.226 169 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 169 I C 2.698 178.814 176.117 -0.002 0.000 1.100 169 I CA 1.311 62.586 61.300 -0.042 0.000 1.374 169 I CB -0.260 37.684 38.000 -0.093 0.000 1.057 169 I HN 0.247 nan 8.210 nan 0.000 0.413 170 K N 1.217 121.658 120.400 0.069 0.000 2.032 170 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 170 K C 1.969 178.685 176.600 0.194 0.000 1.048 170 K CA 1.739 58.122 56.287 0.160 0.000 0.927 170 K CB -0.037 32.635 32.500 0.287 0.000 0.712 170 K HN 0.318 nan 8.250 nan 0.000 0.441 171 E N -0.697 119.583 120.200 0.134 0.000 2.051 171 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 171 E C 2.011 178.674 176.600 0.106 0.000 0.991 171 E CA 1.100 57.569 56.400 0.116 0.000 0.799 171 E CB -0.220 29.525 29.700 0.076 0.000 0.748 171 E HN 0.568 nan 8.360 nan 0.000 0.449 172 G N 0.937 109.784 108.800 0.078 0.000 2.462 172 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 172 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 172 G C 1.449 176.402 174.900 0.089 0.000 1.121 172 G CA 0.466 45.606 45.100 0.067 0.000 0.758 172 G HN 0.116 nan 8.290 nan 0.000 0.559 173 L N -0.138 121.166 121.223 0.134 0.000 2.567 173 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 173 L C 1.162 178.205 176.870 0.288 0.000 1.119 173 L CA 0.059 55.028 54.840 0.215 0.000 0.871 173 L CB 0.140 42.362 42.059 0.272 0.000 1.036 173 L HN 0.033 nan 8.230 nan 0.000 0.459 174 N N 0.234 119.079 118.700 0.242 0.000 2.275 174 N HA 0.203 4.943 4.740 -0.000 0.000 0.236 174 N C 0.982 176.563 175.510 0.117 0.000 1.154 174 N CA 0.725 53.895 53.050 0.201 0.000 0.866 174 N CB 1.316 39.936 38.487 0.223 0.000 1.093 174 N HN 0.256 nan 8.380 nan 0.000 0.515 175 G N -0.690 108.168 108.800 0.098 0.000 2.163 175 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 175 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 175 G C 0.960 175.898 174.900 0.063 0.000 0.991 175 G CA -0.003 45.137 45.100 0.067 0.000 0.653 175 G HN 0.428 nan 8.290 nan 0.000 0.518 176 G N 0.395 109.238 108.800 0.072 0.000 2.813 176 G HA2 0.472 4.432 3.960 -0.000 0.000 0.209 176 G HA3 0.472 4.432 3.960 -0.000 0.000 0.209 176 G C 1.104 176.041 174.900 0.061 0.000 1.150 176 G CA 1.127 46.265 45.100 0.063 0.000 0.785 176 G HN 1.202 nan 8.290 nan 0.000 0.535 177 G N -0.997 107.841 108.800 0.063 0.000 2.684 177 G HA2 0.460 4.420 3.960 -0.000 0.000 0.255 177 G HA3 0.460 4.420 3.960 -0.000 0.000 0.255 177 G C -0.403 174.543 174.900 0.077 0.000 1.219 177 G CA -0.209 44.933 45.100 0.070 0.000 0.901 177 G HN 0.466 nan 8.290 nan 0.000 0.548 178 Q N -0.931 118.934 119.800 0.107 0.000 2.522 178 Q HA 0.401 4.741 4.340 -0.000 0.000 0.285 178 Q C -2.085 174.004 176.000 0.148 0.000 0.982 178 Q CA -0.937 54.928 55.803 0.104 0.000 0.805 178 Q CB 2.078 30.865 28.738 0.082 0.000 1.457 178 Q HN 0.537 nan 8.270 nan 0.000 0.394 179 N N 1.091 119.860 118.700 0.115 0.000 2.875 179 N HA 0.090 4.830 4.740 -0.000 0.000 0.253 179 N C -0.737 174.815 175.510 0.070 0.000 1.296 179 N CA 0.247 53.369 53.050 0.121 0.000 0.816 179 N CB 1.570 40.161 38.487 0.173 0.000 1.504 179 N HN 0.736 nan 8.380 nan 0.000 0.582 180 T N -0.948 113.636 114.554 0.049 0.000 3.169 180 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 180 T C 0.507 175.221 174.700 0.024 0.000 1.111 180 T CA 0.157 62.277 62.100 0.033 0.000 1.010 180 T CB -0.278 68.606 68.868 0.027 0.000 0.984 180 T HN 0.354 nan 8.240 nan 0.000 0.537 181 N N 0.000 118.715 118.700 0.026 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.060 53.050 0.016 0.000 0.885 181 N CB 0.000 38.491 38.487 0.006 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667