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 1jsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKICIGYQST NSTETVDTLT ETNVPVTHAK ELLHTSHNGM LcATNLGHPL DATA SEQUENCE ILDTcTIEGL IYGNPScDLL LGGREWSYIV ERPSAVNGMc YPGNVENLEE DATA SEQUENCE LRSLFSSASS YQRIQIFPDT IWNVSYSGTS SAcSDSFYRS MRWLTQKNNA DATA SEQUENCE YPIQDAQYTN NRGKSILFMW GINHPPTDTV QTNLYTRTDT TTSVTTEDIN DATA SEQUENCE RTFKPVIGPR PLVNGLHGRI DYYWSVLKPG QTLRVRSNGN LIAPWYGHIL DATA SEQUENCE SGESHGRILK TDLNSGNcVV QcQTERGGLN TTLPFHNVSK YAFGNcPKYV DATA SEQUENCE GVKSLKLAVG LRNVPAR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 K N 0.037 120.436 120.400 -0.002 0.000 2.533 2 K HA 0.847 5.167 4.320 -0.000 0.000 0.272 2 K C -1.529 175.070 176.600 -0.001 0.000 0.985 2 K CA -1.076 55.210 56.287 -0.001 0.000 0.876 2 K CB 2.487 34.986 32.500 -0.002 0.000 1.452 2 K HN 0.272 nan 8.250 nan 0.000 0.439 3 I N 1.016 121.586 120.570 0.000 0.000 2.533 3 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 3 I C -1.681 174.437 176.117 0.002 0.000 1.056 3 I CA -0.272 61.028 61.300 0.001 0.000 1.057 3 I CB 1.615 39.617 38.000 0.002 0.000 1.240 3 I HN 0.894 nan 8.210 nan 0.000 0.423 4 C N 6.903 126.202 119.300 -0.000 0.000 2.561 4 C HA 0.676 5.136 4.460 -0.000 0.000 0.319 4 C C -0.340 174.653 174.990 0.005 0.000 1.198 4 C CA -0.797 58.221 59.018 0.001 0.000 1.665 4 C CB 1.040 28.775 27.740 -0.009 0.000 2.258 4 C HN 0.547 nan 8.230 nan 0.000 0.493 5 I N 2.337 122.917 120.570 0.016 0.000 2.385 5 I HA 0.741 4.911 4.170 -0.000 0.000 0.294 5 I C 0.791 176.930 176.117 0.037 0.000 0.988 5 I CA 0.767 62.086 61.300 0.032 0.000 1.265 5 I CB 1.118 39.146 38.000 0.046 0.000 1.388 5 I HN 0.941 nan 8.210 nan 0.000 0.480 6 G N 4.420 113.243 108.800 0.038 0.000 2.827 6 G HA2 0.714 4.674 3.960 -0.000 0.000 0.296 6 G HA3 0.714 4.674 3.960 -0.000 0.000 0.296 6 G C -1.912 173.041 174.900 0.087 0.000 1.362 6 G CA -0.513 44.581 45.100 -0.011 0.000 0.809 6 G HN 0.470 nan 8.290 nan 0.000 0.522 7 Y N -1.998 118.308 120.300 0.010 0.000 2.588 7 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 7 Y C -0.116 175.794 175.900 0.016 0.000 1.065 7 Y CA -1.397 56.711 58.100 0.015 0.000 1.038 7 Y CB 1.326 39.795 38.460 0.015 0.000 1.297 7 Y HN 0.660 nan 8.280 nan 0.000 0.467 8 Q N 1.647 121.556 119.800 0.182 0.000 2.392 8 Q HA 0.415 4.755 4.340 -0.000 0.000 0.262 8 Q C -0.774 175.299 176.000 0.121 0.000 1.003 8 Q CA 0.045 55.913 55.803 0.108 0.000 0.888 8 Q CB 0.858 29.672 28.738 0.126 0.000 1.260 8 Q HN 0.804 nan 8.270 nan 0.000 0.435 9 S N 1.966 117.691 115.700 0.041 0.000 2.538 9 S HA 0.676 5.146 4.470 -0.000 0.000 0.288 9 S C -0.936 173.663 174.600 -0.001 0.000 1.108 9 S CA -0.129 58.087 58.200 0.026 0.000 0.971 9 S CB 1.633 64.828 63.200 -0.008 0.000 1.041 9 S HN 0.798 nan 8.310 nan 0.000 0.483 10 T N 1.430 115.970 114.554 -0.025 0.000 2.742 10 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 10 T C -0.101 174.574 174.700 -0.042 0.000 1.025 10 T CA -0.754 61.321 62.100 -0.042 0.000 1.020 10 T CB 0.959 69.773 68.868 -0.090 0.000 1.317 10 T HN 0.402 nan 8.240 nan 0.000 0.538 11 N N 0.766 119.442 118.700 -0.039 0.000 2.314 11 N HA 0.181 4.921 4.740 -0.000 0.000 0.200 11 N C 0.427 175.914 175.510 -0.039 0.000 1.135 11 N CA 0.027 53.058 53.050 -0.031 0.000 0.835 11 N CB 0.156 38.631 38.487 -0.020 0.000 0.989 11 N HN 0.651 nan 8.380 nan 0.000 0.478 12 S N 0.240 115.902 115.700 -0.065 0.000 2.558 12 S HA 0.018 4.488 4.470 -0.000 0.000 0.288 12 S C 1.354 175.925 174.600 -0.048 0.000 1.318 12 S CA 0.117 58.274 58.200 -0.071 0.000 1.056 12 S CB 0.446 63.566 63.200 -0.133 0.000 0.853 12 S HN 0.450 nan 8.310 nan 0.000 0.505 13 T N 1.250 115.783 114.554 -0.035 0.000 3.092 13 T HA 0.281 4.631 4.350 -0.000 0.000 0.258 13 T C 0.136 174.823 174.700 -0.022 0.000 1.031 13 T CA -0.471 61.615 62.100 -0.024 0.000 0.925 13 T CB -0.036 68.822 68.868 -0.017 0.000 1.036 13 T HN 0.593 nan 8.240 nan 0.000 0.544 14 E N 3.229 123.413 120.200 -0.027 0.000 2.413 14 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 14 E C 0.225 176.815 176.600 -0.017 0.000 1.015 14 E CA 0.406 56.794 56.400 -0.019 0.000 0.916 14 E CB 1.031 30.720 29.700 -0.018 0.000 0.947 14 E HN 0.651 nan 8.360 nan 0.000 0.440 15 T N -1.745 112.803 114.554 -0.010 0.000 2.896 15 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 15 T C -0.163 174.533 174.700 -0.006 0.000 1.108 15 T CA -0.892 61.202 62.100 -0.009 0.000 1.004 15 T CB 1.490 70.352 68.868 -0.010 0.000 1.159 15 T HN 0.292 nan 8.240 nan 0.000 0.499 16 V N -1.552 118.358 119.914 -0.006 0.000 3.160 16 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 16 V C -1.647 174.441 176.094 -0.009 0.000 1.181 16 V CA -1.059 61.238 62.300 -0.005 0.000 1.047 16 V CB 2.187 34.011 31.823 0.001 0.000 1.068 16 V HN 0.985 nan 8.190 nan 0.000 0.441 17 D N 1.234 121.627 120.400 -0.012 0.000 2.299 17 D HA 0.776 5.416 4.640 -0.000 0.000 0.243 17 D C -0.068 176.223 176.300 -0.015 0.000 0.982 17 D CA 0.094 54.085 54.000 -0.015 0.000 0.924 17 D CB 2.249 43.036 40.800 -0.021 0.000 1.238 17 D HN 1.107 nan 8.370 nan 0.000 0.484 18 T N -2.285 112.260 114.554 -0.015 0.000 2.831 18 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 18 T C 0.644 175.335 174.700 -0.016 0.000 1.070 18 T CA -0.667 61.424 62.100 -0.014 0.000 1.010 18 T CB 0.965 69.825 68.868 -0.013 0.000 1.264 18 T HN 0.063 nan 8.240 nan 0.000 0.532 19 L N 1.138 122.351 121.223 -0.015 0.000 2.156 19 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 19 L C 2.458 179.319 176.870 -0.014 0.000 1.095 19 L CA 2.378 57.209 54.840 -0.016 0.000 0.770 19 L CB -0.710 41.341 42.059 -0.015 0.000 0.914 19 L HN 1.053 nan 8.230 nan 0.000 0.439 20 T N -4.022 110.524 114.554 -0.013 0.000 3.122 20 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 20 T C 0.442 175.135 174.700 -0.012 0.000 1.067 20 T CA -0.268 61.825 62.100 -0.012 0.000 0.966 20 T CB 0.036 68.897 68.868 -0.011 0.000 1.002 20 T HN 0.335 nan 8.240 nan 0.000 0.542 21 E N 0.299 120.492 120.200 -0.012 0.000 2.401 21 E HA 0.390 4.740 4.350 -0.000 0.000 0.283 21 E C -1.533 175.060 176.600 -0.013 0.000 1.053 21 E CA -0.590 55.803 56.400 -0.012 0.000 0.842 21 E CB 1.651 31.344 29.700 -0.011 0.000 1.222 21 E HN 0.236 nan 8.360 nan 0.000 0.429 22 T N 1.338 115.884 114.554 -0.012 0.000 2.907 22 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 22 T C -0.189 174.504 174.700 -0.012 0.000 1.043 22 T CA -0.219 61.873 62.100 -0.013 0.000 1.003 22 T CB 1.070 69.929 68.868 -0.015 0.000 1.084 22 T HN 0.591 nan 8.240 nan 0.000 0.483 23 N N 0.446 119.138 118.700 -0.012 0.000 2.758 23 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 23 N C -0.301 175.203 175.510 -0.009 0.000 1.076 23 N CA 0.563 53.607 53.050 -0.011 0.000 0.696 23 N CB -1.551 36.930 38.487 -0.010 0.000 0.979 23 N HN 0.622 nan 8.380 nan 0.000 0.550 24 V N 1.198 121.106 119.914 -0.009 0.000 2.521 24 V HA 0.144 4.264 4.120 -0.000 0.000 0.286 24 V C -1.681 174.408 176.094 -0.008 0.000 1.034 24 V CA -0.719 61.576 62.300 -0.009 0.000 1.045 24 V CB 0.896 32.713 31.823 -0.010 0.000 0.974 24 V HN 0.029 nan 8.190 nan 0.000 0.480 25 P HA 0.279 nan 4.420 nan 0.000 0.276 25 P C -0.782 176.511 177.300 -0.012 0.000 1.235 25 P CA 0.070 63.164 63.100 -0.010 0.000 0.772 25 P CB 0.863 32.560 31.700 -0.006 0.000 0.871 26 V N -0.096 119.806 119.914 -0.020 0.000 2.962 26 V HA 0.520 4.640 4.120 -0.000 0.000 0.313 26 V C 1.280 177.331 176.094 -0.072 0.000 1.099 26 V CA -0.391 61.896 62.300 -0.023 0.000 0.971 26 V CB 1.246 33.068 31.823 -0.002 0.000 1.028 26 V HN 0.578 nan 8.190 nan 0.000 0.430 27 T N -0.582 113.910 114.554 -0.103 0.000 2.904 27 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 27 T C 0.482 174.776 174.700 -0.677 0.000 1.059 27 T CA 1.516 63.410 62.100 -0.343 0.000 1.137 27 T CB -0.527 68.175 68.868 -0.276 0.000 0.879 27 T HN 0.933 nan 8.240 nan 0.000 0.467 28 H N -0.038 119.041 119.070 0.015 0.000 2.954 28 H HA 0.769 5.325 4.556 0.000 0.000 0.361 28 H C -0.665 174.669 175.328 0.010 0.000 1.122 28 H CA -0.439 55.617 56.048 0.012 0.000 1.217 28 H CB 1.925 31.694 29.762 0.013 0.000 1.776 28 H HN 0.483 nan 8.280 nan 0.000 0.533 29 A N 1.959 124.850 122.820 0.117 0.000 2.587 29 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 29 A C -1.371 176.250 177.584 0.063 0.000 1.087 29 A CA -0.917 51.162 52.037 0.071 0.000 0.692 29 A CB 1.996 21.020 19.000 0.040 0.000 1.291 29 A HN 0.583 nan 8.150 nan 0.000 0.407 30 K N 1.114 121.545 120.400 0.052 0.000 2.463 30 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 30 K C -0.981 175.649 176.600 0.050 0.000 0.942 30 K CA -0.337 55.978 56.287 0.048 0.000 0.814 30 K CB 1.464 33.990 32.500 0.043 0.000 1.122 30 K HN 0.683 nan 8.250 nan 0.000 0.425 31 E N 4.672 124.901 120.200 0.048 0.000 2.257 31 E HA 0.064 4.414 4.350 -0.000 0.000 0.278 31 E C -0.107 176.542 176.600 0.082 0.000 1.049 31 E CA 0.114 56.547 56.400 0.054 0.000 0.876 31 E CB 0.667 30.390 29.700 0.038 0.000 1.035 31 E HN 0.685 nan 8.360 nan 0.000 0.419 32 L N 3.937 125.232 121.223 0.120 0.000 2.585 32 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 32 L C 0.392 177.422 176.870 0.266 0.000 1.113 32 L CA -0.270 54.681 54.840 0.185 0.000 0.876 32 L CB 0.029 42.257 42.059 0.281 0.000 1.072 32 L HN 0.445 nan 8.230 nan 0.000 0.468 33 L N 0.062 121.405 121.223 0.200 0.000 2.257 33 L HA 0.303 4.643 4.340 -0.000 0.000 0.290 33 L C -0.127 176.839 176.870 0.161 0.000 1.044 33 L CA -0.307 54.650 54.840 0.196 0.000 0.810 33 L CB 0.637 42.742 42.059 0.078 0.000 1.193 33 L HN -0.005 nan 8.230 nan 0.000 0.425 34 H N 2.215 121.369 119.070 0.141 0.000 2.620 34 H HA 0.353 4.909 4.556 0.000 0.000 0.313 34 H C 0.607 176.014 175.328 0.132 0.000 1.075 34 H CA 0.556 56.672 56.048 0.114 0.000 1.397 34 H CB 1.050 30.879 29.762 0.112 0.000 1.446 34 H HN 0.747 nan 8.280 nan 0.000 0.493 35 T N 0.667 115.030 114.554 -0.319 0.000 3.091 35 T HA 0.299 4.649 4.350 -0.000 0.000 0.277 35 T C -0.019 174.601 174.700 -0.133 0.000 0.996 35 T CA -0.482 61.555 62.100 -0.104 0.000 0.897 35 T CB 0.111 68.945 68.868 -0.056 0.000 1.109 35 T HN 0.328 nan 8.240 nan 0.000 0.534 36 S N 1.969 117.437 115.700 -0.387 0.000 2.593 36 S HA 0.719 5.189 4.470 -0.000 0.000 0.297 36 S C -0.753 173.945 174.600 0.165 0.000 1.112 36 S CA -0.765 57.345 58.200 -0.150 0.000 1.043 36 S CB 0.927 64.013 63.200 -0.190 0.000 1.054 36 S HN 0.874 nan 8.310 nan 0.000 0.516 37 H N -0.634 118.483 119.070 0.079 0.000 3.016 37 H HA 0.525 5.081 4.556 -0.000 0.000 0.362 37 H C -0.183 175.168 175.328 0.039 0.000 1.233 37 H CA -1.101 54.987 56.048 0.067 0.000 1.124 37 H CB 0.264 30.048 29.762 0.036 0.000 1.850 37 H HN 0.414 nan 8.280 nan 0.000 0.549 38 N N 0.471 119.277 118.700 0.177 0.000 2.449 38 N HA 0.104 4.844 4.740 -0.000 0.000 0.191 38 N C 1.254 176.862 175.510 0.164 0.000 1.161 38 N CA 0.277 53.390 53.050 0.104 0.000 0.863 38 N CB -0.031 38.500 38.487 0.073 0.000 0.980 38 N HN 1.191 nan 8.380 nan 0.000 0.458 39 G N -0.530 108.517 108.800 0.413 0.000 2.212 39 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 39 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 39 G C -0.197 174.787 174.900 0.141 0.000 1.002 39 G CA 1.027 46.308 45.100 0.302 0.000 0.729 39 G HN 0.440 nan 8.290 nan 0.000 0.517 40 M N -1.010 118.657 119.600 0.112 0.000 2.658 40 M HA 0.597 5.077 4.480 -0.000 0.000 0.295 40 M C -0.074 176.275 176.300 0.081 0.000 1.248 40 M CA -0.894 54.456 55.300 0.084 0.000 0.843 40 M CB 2.130 34.777 32.600 0.079 0.000 1.749 40 M HN -0.070 nan 8.290 nan 0.000 0.464 41 L N 1.282 122.571 121.223 0.111 0.000 2.264 41 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 41 L C -0.913 176.074 176.870 0.195 0.000 1.044 41 L CA -0.497 54.454 54.840 0.186 0.000 0.807 41 L CB 0.898 43.089 42.059 0.221 0.000 1.192 41 L HN 0.782 nan 8.230 nan 0.000 0.425 42 c N 1.527 120.261 118.600 0.222 0.000 3.157 42 c HA 0.851 5.421 4.570 -0.000 0.000 0.368 42 c C 0.611 174.840 174.090 0.232 0.000 1.623 42 c CA -0.797 55.638 56.329 0.176 0.000 1.530 42 c CB 1.700 44.264 42.510 0.090 0.000 2.152 42 c HN 0.840 nan 8.230 nan 0.000 0.456 43 A N 0.620 123.489 122.820 0.082 0.000 2.302 43 A HA 0.722 5.042 4.320 -0.000 0.000 0.285 43 A C 0.293 177.920 177.584 0.072 0.000 1.105 43 A CA 0.224 52.249 52.037 -0.020 0.000 0.816 43 A CB 0.222 18.929 19.000 -0.489 0.000 1.067 43 A HN 1.052 nan 8.150 nan 0.000 0.489 44 T N -1.865 112.783 114.554 0.157 0.000 2.804 44 T HA 0.253 4.603 4.350 -0.000 0.000 0.272 44 T C 1.041 175.807 174.700 0.110 0.000 0.986 44 T CA -0.064 62.132 62.100 0.161 0.000 0.999 44 T CB 0.653 69.737 68.868 0.360 0.000 1.307 44 T HN 0.617 nan 8.240 nan 0.000 0.586 45 N N -0.514 118.259 118.700 0.121 0.000 2.519 45 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 45 N C 1.143 176.685 175.510 0.054 0.000 1.062 45 N CA 0.540 53.631 53.050 0.069 0.000 0.910 45 N CB -0.205 38.323 38.487 0.069 0.000 0.958 45 N HN 0.573 nan 8.380 nan 0.000 0.445 46 L N -0.044 121.232 121.223 0.088 0.000 2.640 46 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 46 L C 1.063 177.922 176.870 -0.019 0.000 1.123 46 L CA 0.111 54.934 54.840 -0.027 0.000 0.900 46 L CB 0.055 41.978 42.059 -0.228 0.000 1.146 46 L HN 0.224 nan 8.230 nan 0.000 0.484 47 G N -0.770 108.034 108.800 0.006 0.000 2.409 47 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.421 47 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.421 47 G C -0.749 174.112 174.900 -0.064 0.000 1.259 47 G CA -0.892 44.182 45.100 -0.042 0.000 1.011 47 G HN 0.097 nan 8.290 nan 0.000 0.497 48 H N 1.427 120.537 119.070 0.066 0.000 2.562 48 H HA 0.414 4.970 4.556 -0.000 0.000 0.352 48 H C -1.780 173.537 175.328 -0.019 0.000 1.125 48 H CA -0.240 55.831 56.048 0.037 0.000 1.379 48 H CB 1.513 31.289 29.762 0.023 0.000 1.464 48 H HN 0.429 nan 8.280 nan 0.000 0.563 49 P HA 0.019 nan 4.420 nan 0.000 0.277 49 P C -0.287 176.935 177.300 -0.130 0.000 1.240 49 P CA -0.642 62.206 63.100 -0.419 0.000 0.798 49 P CB 1.201 32.164 31.700 -1.228 0.000 0.979 50 L N 3.966 125.132 121.223 -0.095 0.000 2.283 50 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 50 L C -0.308 176.472 176.870 -0.151 0.000 1.073 50 L CA -0.123 54.663 54.840 -0.089 0.000 0.822 50 L CB -0.735 41.179 42.059 -0.242 0.000 1.186 50 L HN 0.208 nan 8.230 nan 0.000 0.436 51 I N 6.819 127.332 120.570 -0.094 0.000 2.297 51 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 51 I C -0.508 175.563 176.117 -0.076 0.000 1.033 51 I CA -0.353 60.899 61.300 -0.079 0.000 1.253 51 I CB 0.709 38.681 38.000 -0.045 0.000 1.396 51 I HN 0.472 nan 8.210 nan 0.000 0.476 52 L N 6.740 127.906 121.223 -0.095 0.000 2.259 52 L HA 0.229 4.569 4.340 -0.000 0.000 0.288 52 L C 0.399 177.224 176.870 -0.075 0.000 1.051 52 L CA -0.356 54.425 54.840 -0.099 0.000 0.824 52 L CB 0.642 42.616 42.059 -0.142 0.000 1.206 52 L HN 0.623 nan 8.230 nan 0.000 0.429 53 D N -1.361 119.003 120.400 -0.059 0.000 2.367 53 D HA -0.075 4.565 4.640 -0.000 0.000 0.207 53 D C 1.436 177.707 176.300 -0.049 0.000 1.034 53 D CA 0.669 54.641 54.000 -0.047 0.000 0.861 53 D CB 0.384 41.165 40.800 -0.033 0.000 0.943 53 D HN 0.524 nan 8.370 nan 0.000 0.515 54 T N -3.691 110.829 114.554 -0.056 0.000 2.992 54 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 54 T C 0.321 174.979 174.700 -0.071 0.000 0.938 54 T CA -0.241 61.826 62.100 -0.055 0.000 0.895 54 T CB -0.327 68.514 68.868 -0.044 0.000 1.221 54 T HN 0.113 nan 8.240 nan 0.000 0.512 55 c N 3.798 122.345 118.600 -0.087 0.000 2.417 55 c HA 0.816 5.386 4.570 -0.000 0.000 0.324 55 c C 0.874 174.875 174.090 -0.147 0.000 1.240 55 c CA -0.759 55.503 56.329 -0.112 0.000 1.632 55 c CB 1.020 43.462 42.510 -0.114 0.000 2.241 55 c HN 0.706 nan 8.230 nan 0.000 0.499 56 T N 0.115 114.573 114.554 -0.160 0.000 2.849 56 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 56 T C 1.343 175.878 174.700 -0.273 0.000 1.004 56 T CA -0.505 61.479 62.100 -0.192 0.000 1.021 56 T CB 0.523 69.286 68.868 -0.175 0.000 1.013 56 T HN 0.511 nan 8.240 nan 0.000 0.527 57 I N 1.335 121.709 120.570 -0.326 0.000 2.145 57 I HA -0.236 3.934 4.170 -0.000 0.000 0.244 57 I C 2.877 178.666 176.117 -0.547 0.000 1.075 57 I CA 1.952 62.947 61.300 -0.508 0.000 1.332 57 I CB -0.456 37.262 38.000 -0.470 0.000 1.033 57 I HN 0.840 nan 8.210 nan 0.000 0.410 58 E N 1.298 121.273 120.200 -0.375 0.000 2.208 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 58 E C 2.175 178.655 176.600 -0.200 0.000 0.988 58 E CA 1.419 57.648 56.400 -0.284 0.000 0.828 58 E CB -0.798 28.748 29.700 -0.256 0.000 0.763 58 E HN 0.497 nan 8.360 nan 0.000 0.478 59 G N 2.472 111.141 108.800 -0.218 0.000 2.418 59 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 59 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 59 G C 1.649 176.468 174.900 -0.134 0.000 1.158 59 G CA 0.954 45.971 45.100 -0.138 0.000 0.771 59 G HN 0.305 nan 8.290 nan 0.000 0.545 60 L N 0.110 121.174 121.223 -0.264 0.000 1.994 60 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 60 L C 2.821 179.488 176.870 -0.338 0.000 1.071 60 L CA 1.253 55.901 54.840 -0.320 0.000 0.745 60 L CB -0.257 41.493 42.059 -0.514 0.000 0.892 60 L HN 0.219 nan 8.230 nan 0.000 0.431 61 I N -0.819 119.445 120.570 -0.510 0.000 2.163 61 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 61 I C 2.049 178.070 176.117 -0.160 0.000 1.085 61 I CA 1.668 62.701 61.300 -0.446 0.000 1.347 61 I CB -0.413 37.239 38.000 -0.579 0.000 1.044 61 I HN 0.280 nan 8.210 nan 0.000 0.408 62 Y N 0.829 121.016 120.300 -0.187 0.000 2.546 62 Y HA 0.147 4.697 4.550 0.000 0.000 0.287 62 Y C 1.679 177.583 175.900 0.006 0.000 1.158 62 Y CA 0.600 58.598 58.100 -0.169 0.000 1.307 62 Y CB -0.231 37.937 38.460 -0.486 0.000 1.036 62 Y HN 0.306 nan 8.280 nan 0.000 0.532 63 G N 1.548 110.423 108.800 0.126 0.000 2.289 63 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 63 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 63 G C -0.179 174.823 174.900 0.171 0.000 1.089 63 G CA 0.052 45.224 45.100 0.120 0.000 0.939 63 G HN 0.417 nan 8.290 nan 0.000 0.499 64 N N 0.855 119.646 118.700 0.151 0.000 2.357 64 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 64 N C -0.046 175.450 175.510 -0.024 0.000 1.250 64 N CA -0.623 52.452 53.050 0.042 0.000 0.862 64 N CB 1.078 39.567 38.487 0.003 0.000 1.066 64 N HN 0.206 nan 8.380 nan 0.000 0.468 65 P HA -0.084 nan 4.420 nan 0.000 0.224 65 P C 0.379 177.669 177.300 -0.017 0.000 1.142 65 P CA 0.974 64.060 63.100 -0.023 0.000 0.778 65 P CB 0.221 31.909 31.700 -0.020 0.000 0.764 66 S N -1.359 114.321 115.700 -0.033 0.000 2.575 66 S HA 0.052 4.522 4.470 -0.000 0.000 0.215 66 S C 1.154 175.738 174.600 -0.027 0.000 0.966 66 S CA 0.083 58.266 58.200 -0.028 0.000 0.911 66 S CB -0.397 62.780 63.200 -0.038 0.000 0.780 66 S HN 0.277 nan 8.310 nan 0.000 0.514 67 c N 1.982 120.567 118.600 -0.025 0.000 2.647 67 c HA 0.304 4.874 4.570 -0.000 0.000 0.296 67 c C 1.273 175.357 174.090 -0.010 0.000 1.403 67 c CA -1.097 55.216 56.329 -0.027 0.000 1.781 67 c CB -1.162 41.320 42.510 -0.046 0.000 2.464 67 c HN 0.397 nan 8.230 nan 0.000 0.559 68 D N 1.678 122.075 120.400 -0.006 0.000 2.190 68 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 68 D C 1.945 178.247 176.300 0.004 0.000 0.992 68 D CA 1.170 55.168 54.000 -0.003 0.000 0.854 68 D CB -0.114 40.686 40.800 -0.001 0.000 0.936 68 D HN 0.480 nan 8.370 nan 0.000 0.462 69 L N -0.089 121.137 121.223 0.004 0.000 2.189 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 69 L C 2.016 178.904 176.870 0.031 0.000 1.097 69 L CA 0.656 55.502 54.840 0.009 0.000 0.764 69 L CB -0.204 41.856 42.059 0.002 0.000 0.900 69 L HN 0.081 nan 8.230 nan 0.000 0.436 70 L N -1.231 120.021 121.223 0.048 0.000 2.567 70 L HA -0.023 4.317 4.340 -0.000 0.000 0.225 70 L C 2.099 179.079 176.870 0.183 0.000 1.119 70 L CA -0.097 54.817 54.840 0.124 0.000 0.871 70 L CB -0.093 42.028 42.059 0.102 0.000 1.036 70 L HN 0.215 nan 8.230 nan 0.000 0.459 71 L N 0.138 121.416 121.223 0.091 0.000 2.187 71 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 71 L C 2.370 179.274 176.870 0.057 0.000 1.100 71 L CA 1.340 56.219 54.840 0.065 0.000 0.765 71 L CB -0.755 41.281 42.059 -0.038 0.000 0.904 71 L HN 0.383 nan 8.230 nan 0.000 0.437 72 G N -0.686 108.130 108.800 0.028 0.000 2.848 72 G HA2 0.320 4.280 3.960 -0.000 0.000 0.208 72 G HA3 0.320 4.280 3.960 -0.000 0.000 0.208 72 G C 0.794 175.646 174.900 -0.081 0.000 1.152 72 G CA 0.447 45.536 45.100 -0.018 0.000 0.789 72 G HN 0.538 nan 8.290 nan 0.000 0.531 73 G N -0.574 108.142 108.800 -0.140 0.000 2.705 73 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 73 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 73 G C -0.688 173.933 174.900 -0.466 0.000 1.285 73 G CA -0.733 43.972 45.100 -0.657 0.000 0.800 73 G HN 0.493 nan 8.290 nan 0.000 0.611 74 R N 0.117 120.246 120.500 -0.617 0.000 2.831 74 R HA 0.746 5.086 4.340 -0.000 0.000 0.266 74 R C -0.319 176.045 176.300 0.106 0.000 1.051 74 R CA -0.349 55.738 56.100 -0.022 0.000 0.943 74 R CB 1.649 32.127 30.300 0.296 0.000 1.228 74 R HN 1.044 nan 8.270 nan 0.000 0.467 75 E N -0.068 120.240 120.200 0.179 0.000 2.331 75 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 75 E C -1.259 175.427 176.600 0.143 0.000 0.895 75 E CA -0.977 55.382 56.400 -0.070 0.000 0.753 75 E CB 2.196 31.781 29.700 -0.190 0.000 1.216 75 E HN 0.548 nan 8.360 nan 0.000 0.434 76 W N 0.820 122.097 121.300 -0.039 0.000 3.042 76 W HA 0.533 5.193 4.660 0.000 0.000 0.342 76 W C 0.228 176.722 176.519 -0.042 0.000 1.240 76 W CA -0.324 57.000 57.345 -0.034 0.000 1.166 76 W CB 0.692 30.130 29.460 -0.037 0.000 1.469 76 W HN 0.477 nan 8.180 nan 0.000 0.579 77 S N -0.092 115.720 115.700 0.187 0.000 2.427 77 S HA 0.274 4.744 4.470 -0.000 0.000 0.224 77 S C 0.013 174.884 174.600 0.451 0.000 1.047 77 S CA 1.088 59.384 58.200 0.160 0.000 0.953 77 S CB -0.524 62.879 63.200 0.339 0.000 0.824 77 S HN 0.904 nan 8.310 nan 0.000 0.502 78 Y N -0.927 119.630 120.300 0.429 0.000 2.670 78 Y HA 0.790 5.339 4.550 -0.000 0.000 0.334 78 Y C -1.400 174.619 175.900 0.198 0.000 1.185 78 Y CA -1.852 56.435 58.100 0.313 0.000 1.053 78 Y CB 0.813 39.371 38.460 0.163 0.000 1.298 78 Y HN -0.003 nan 8.280 nan 0.000 0.459 79 I N 2.271 122.930 120.570 0.147 0.000 2.493 79 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 79 I C -1.091 175.048 176.117 0.036 0.000 0.998 79 I CA -1.397 59.844 61.300 -0.097 0.000 1.137 79 I CB 2.067 39.928 38.000 -0.233 0.000 1.310 79 I HN 0.462 nan 8.210 nan 0.000 0.445 80 V N 4.869 124.758 119.914 -0.041 0.000 2.483 80 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 80 V C -0.379 175.686 176.094 -0.048 0.000 1.027 80 V CA -0.606 61.703 62.300 0.016 0.000 0.855 80 V CB 1.778 33.628 31.823 0.046 0.000 0.995 80 V HN 0.683 nan 8.190 nan 0.000 0.424 81 E N 3.719 123.890 120.200 -0.047 0.000 2.063 81 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 81 E C -0.411 176.159 176.600 -0.051 0.000 0.919 81 E CA -0.863 55.494 56.400 -0.072 0.000 0.756 81 E CB 1.153 30.799 29.700 -0.090 0.000 1.120 81 E HN 0.443 nan 8.360 nan 0.000 0.414 82 R N 2.826 123.298 120.500 -0.046 0.000 2.734 82 R HA 0.020 4.360 4.340 -0.000 0.000 0.266 82 R C -1.330 174.946 176.300 -0.040 0.000 1.044 82 R CA -1.134 54.946 56.100 -0.033 0.000 1.128 82 R CB 0.108 30.390 30.300 -0.029 0.000 1.010 82 R HN 0.374 nan 8.270 nan 0.000 0.461 83 P HA -0.119 nan 4.420 nan 0.000 0.226 83 P C 0.225 177.502 177.300 -0.037 0.000 1.153 83 P CA 1.095 64.174 63.100 -0.035 0.000 0.777 83 P CB 0.232 31.916 31.700 -0.027 0.000 0.794 84 S N -0.466 115.213 115.700 -0.035 0.000 2.489 84 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 84 S C 1.381 175.954 174.600 -0.045 0.000 0.995 84 S CA 0.084 58.263 58.200 -0.035 0.000 0.934 84 S CB -0.978 62.204 63.200 -0.029 0.000 0.771 84 S HN 0.182 nan 8.310 nan 0.000 0.522 85 A N 1.987 124.774 122.820 -0.054 0.000 2.473 85 A HA 0.477 4.797 4.320 -0.000 0.000 0.282 85 A C 0.929 178.470 177.584 -0.071 0.000 1.163 85 A CA 0.034 52.030 52.037 -0.069 0.000 0.827 85 A CB -0.265 18.684 19.000 -0.084 0.000 1.098 85 A HN 1.131 nan 8.150 nan 0.000 0.515 86 V N -0.073 119.801 119.914 -0.067 0.000 3.398 86 V HA 0.233 4.353 4.120 -0.000 0.000 0.298 86 V C 0.182 176.232 176.094 -0.072 0.000 1.496 86 V CA 0.031 62.291 62.300 -0.067 0.000 1.044 86 V CB -0.999 30.792 31.823 -0.054 0.000 0.880 86 V HN 0.657 nan 8.190 nan 0.000 0.443 87 N N 1.830 120.485 118.700 -0.076 0.000 2.521 87 N HA 0.616 5.356 4.740 -0.000 0.000 0.236 87 N C 0.704 176.157 175.510 -0.095 0.000 1.067 87 N CA 0.443 53.447 53.050 -0.077 0.000 0.939 87 N CB 1.440 39.886 38.487 -0.068 0.000 1.201 87 N HN 0.517 nan 8.380 nan 0.000 0.511 88 G N 1.391 110.130 108.800 -0.102 0.000 2.694 88 G HA2 0.154 4.114 3.960 -0.000 0.000 0.212 88 G HA3 0.154 4.114 3.960 -0.000 0.000 0.212 88 G C -0.132 174.691 174.900 -0.130 0.000 2.030 88 G CA -0.187 44.830 45.100 -0.138 0.000 0.731 88 G HN 0.269 nan 8.290 nan 0.000 0.795 89 M N 2.761 122.255 119.600 -0.177 0.000 2.206 89 M HA 0.213 4.693 4.480 -0.000 0.000 0.353 89 M C 1.488 177.787 176.300 -0.002 0.000 1.242 89 M CA -1.225 53.968 55.300 -0.178 0.000 1.179 89 M CB -0.287 32.065 32.600 -0.414 0.000 1.374 89 M HN 0.614 nan 8.290 nan 0.000 0.427 90 c N 1.490 120.112 118.600 0.037 0.000 2.413 90 c HA -0.100 4.470 4.570 -0.000 0.000 0.276 90 c C 1.290 175.417 174.090 0.063 0.000 1.248 90 c CA 0.058 56.377 56.329 -0.015 0.000 1.742 90 c CB -1.227 41.207 42.510 -0.127 0.000 2.017 90 c HN 0.656 nan 8.230 nan 0.000 0.481 91 Y N 3.482 123.852 120.300 0.118 0.000 2.336 91 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 91 Y C -2.272 173.759 175.900 0.219 0.000 1.046 91 Y CA -2.529 55.688 58.100 0.196 0.000 1.198 91 Y CB 0.379 39.022 38.460 0.304 0.000 1.182 91 Y HN 0.108 nan 8.280 nan 0.000 0.502 92 P HA 0.133 nan 4.420 nan 0.000 0.259 92 P C -0.399 177.026 177.300 0.209 0.000 1.163 92 P CA 1.018 64.143 63.100 0.042 0.000 0.760 92 P CB 0.275 31.914 31.700 -0.101 0.000 0.762 93 G N 2.058 110.971 108.800 0.188 0.000 2.339 93 G HA2 0.242 4.202 3.960 -0.000 0.000 0.302 93 G HA3 0.242 4.202 3.960 -0.000 0.000 0.302 93 G C -1.785 173.219 174.900 0.173 0.000 1.425 93 G CA -0.822 44.361 45.100 0.137 0.000 0.899 93 G HN 0.398 nan 8.290 nan 0.000 0.619 94 N N -1.474 117.262 118.700 0.061 0.000 2.335 94 N HA 0.668 5.408 4.740 -0.000 0.000 0.304 94 N C -0.421 175.077 175.510 -0.020 0.000 1.135 94 N CA -0.543 52.515 53.050 0.014 0.000 0.817 94 N CB 2.441 40.904 38.487 -0.040 0.000 1.294 94 N HN 0.421 nan 8.380 nan 0.000 0.497 95 V N 0.764 120.625 119.914 -0.089 0.000 2.383 95 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 95 V C 0.395 176.450 176.094 -0.065 0.000 1.036 95 V CA -0.668 61.561 62.300 -0.119 0.000 0.889 95 V CB 0.911 32.633 31.823 -0.168 0.000 0.985 95 V HN 0.649 nan 8.190 nan 0.000 0.459 96 E N 5.534 125.666 120.200 -0.114 0.000 2.344 96 E HA 0.049 4.399 4.350 -0.000 0.000 0.270 96 E C 0.121 176.825 176.600 0.175 0.000 1.021 96 E CA -0.246 56.129 56.400 -0.041 0.000 0.887 96 E CB 0.194 29.817 29.700 -0.129 0.000 0.997 96 E HN 0.728 nan 8.360 nan 0.000 0.429 97 N N 3.148 121.942 118.700 0.157 0.000 2.738 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 97 N C 0.533 176.235 175.510 0.319 0.000 1.047 97 N CA 0.648 53.852 53.050 0.258 0.000 0.707 97 N CB -1.110 37.565 38.487 0.312 0.000 0.937 97 N HN 0.565 nan 8.380 nan 0.000 0.545 98 L N 0.824 122.127 121.223 0.134 0.000 2.012 98 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 98 L C 2.013 178.867 176.870 -0.027 0.000 1.073 98 L CA 2.126 56.973 54.840 0.011 0.000 0.748 98 L CB -0.270 41.762 42.059 -0.045 0.000 0.891 98 L HN 0.176 nan 8.230 nan 0.000 0.431 99 E N -0.221 119.986 120.200 0.011 0.000 2.058 99 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 99 E C 2.185 178.795 176.600 0.016 0.000 0.997 99 E CA 1.460 57.860 56.400 0.001 0.000 0.801 99 E CB -0.281 29.430 29.700 0.020 0.000 0.746 99 E HN 0.473 nan 8.360 nan 0.000 0.450 100 E N 0.100 120.357 120.200 0.095 0.000 2.077 100 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 100 E C 2.131 178.729 176.600 -0.004 0.000 0.989 100 E CA 0.527 57.015 56.400 0.147 0.000 0.800 100 E CB -0.303 29.600 29.700 0.339 0.000 0.746 100 E HN 0.177 nan 8.360 nan 0.000 0.452 101 L N 1.399 122.494 121.223 -0.215 0.000 1.994 101 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 101 L C 2.308 178.946 176.870 -0.386 0.000 1.071 101 L CA 1.814 56.184 54.840 -0.783 0.000 0.745 101 L CB -0.311 41.102 42.059 -1.077 0.000 0.892 101 L HN -0.072 nan 8.230 nan 0.000 0.431 102 R N -1.080 119.273 120.500 -0.245 0.000 2.096 102 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 102 R C 2.558 178.831 176.300 -0.045 0.000 1.127 102 R CA 1.375 57.384 56.100 -0.152 0.000 0.968 102 R CB -0.605 29.610 30.300 -0.142 0.000 0.861 102 R HN 0.502 nan 8.270 nan 0.000 0.440 103 S N 0.790 116.468 115.700 -0.038 0.000 2.355 103 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 103 S C 1.884 176.500 174.600 0.027 0.000 1.031 103 S CA 0.920 59.124 58.200 0.007 0.000 0.993 103 S CB -0.166 63.046 63.200 0.021 0.000 0.859 103 S HN 0.244 nan 8.310 nan 0.000 0.453 104 L N 0.781 122.007 121.223 0.005 0.000 2.012 104 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 104 L C 1.985 178.880 176.870 0.042 0.000 1.073 104 L CA 2.154 57.007 54.840 0.021 0.000 0.748 104 L CB -1.055 40.995 42.059 -0.016 0.000 0.891 104 L HN 0.470 nan 8.230 nan 0.000 0.431 105 F N 0.323 120.205 119.950 -0.114 0.000 2.075 105 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 105 F C 2.787 178.644 175.800 0.094 0.000 1.113 105 F CA 2.011 59.972 58.000 -0.065 0.000 1.218 105 F CB -0.640 38.226 39.000 -0.223 0.000 0.984 105 F HN 0.318 nan 8.300 nan 0.000 0.472 106 S N -1.103 114.720 115.700 0.204 0.000 2.442 106 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 106 S C 2.002 176.727 174.600 0.208 0.000 1.007 106 S CA 1.326 59.643 58.200 0.195 0.000 0.965 106 S CB -0.875 62.390 63.200 0.107 0.000 0.773 106 S HN 0.364 nan 8.310 nan 0.000 0.504 107 S N 1.870 117.627 115.700 0.096 0.000 2.428 107 S HA 0.380 4.850 4.470 -0.000 0.000 0.230 107 S C 1.218 175.809 174.600 -0.015 0.000 1.014 107 S CA 0.525 58.751 58.200 0.044 0.000 0.957 107 S CB -0.488 62.727 63.200 0.025 0.000 0.784 107 S HN 0.841 nan 8.310 nan 0.000 0.499 108 A N 1.391 124.183 122.820 -0.047 0.000 2.280 108 A HA 0.475 4.795 4.320 -0.000 0.000 0.268 108 A C 1.145 178.444 177.584 -0.475 0.000 1.111 108 A CA 0.134 52.049 52.037 -0.203 0.000 0.814 108 A CB 0.246 19.116 19.000 -0.216 0.000 1.093 108 A HN 0.383 nan 8.150 nan 0.000 0.498 109 S N -1.556 113.682 115.700 -0.770 0.000 2.603 109 S HA 0.437 4.907 4.470 -0.000 0.000 0.232 109 S C 0.156 173.768 174.600 -1.647 0.000 1.016 109 S CA 0.544 57.965 58.200 -1.299 0.000 0.976 109 S CB -0.624 62.156 63.200 -0.700 0.000 0.921 109 S HN 2.071 nan 8.310 nan 0.000 0.516 110 S N 0.285 115.239 115.700 -1.245 0.000 2.597 110 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 110 S C -1.442 173.080 174.600 -0.130 0.000 1.132 110 S CA -0.985 56.806 58.200 -0.681 0.000 0.835 110 S CB 0.611 63.572 63.200 -0.397 0.000 1.092 110 S HN 0.913 nan 8.310 nan 0.000 0.457 111 Y N -0.372 119.950 120.300 0.037 0.000 2.562 111 Y HA 0.837 5.387 4.550 -0.000 0.000 0.345 111 Y C -0.924 175.072 175.900 0.159 0.000 1.045 111 Y CA -0.840 57.334 58.100 0.122 0.000 1.028 111 Y CB 1.517 40.104 38.460 0.211 0.000 1.297 111 Y HN 1.004 nan 8.280 nan 0.000 0.463 112 Q N 3.375 123.299 119.800 0.207 0.000 2.268 112 Q HA 0.449 4.789 4.340 -0.000 0.000 0.266 112 Q C -1.352 174.795 176.000 0.244 0.000 1.006 112 Q CA -0.821 55.045 55.803 0.105 0.000 0.824 112 Q CB 1.802 30.556 28.738 0.027 0.000 1.306 112 Q HN 0.963 nan 8.270 nan 0.000 0.424 113 R N 2.565 123.200 120.500 0.225 0.000 2.641 113 R HA 0.469 4.809 4.340 -0.000 0.000 0.269 113 R C -0.202 176.172 176.300 0.122 0.000 1.074 113 R CA 0.023 56.201 56.100 0.130 0.000 1.133 113 R CB 0.705 31.026 30.300 0.035 0.000 1.029 113 R HN 0.665 nan 8.270 nan 0.000 0.488 114 I N 0.698 121.329 120.570 0.101 0.000 2.644 114 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 114 I C -0.927 175.050 176.117 -0.233 0.000 1.180 114 I CA -0.623 60.681 61.300 0.007 0.000 1.040 114 I CB 2.144 40.138 38.000 -0.010 0.000 1.255 114 I HN 0.581 nan 8.210 nan 0.000 0.422 115 Q N 6.061 125.575 119.800 -0.477 0.000 2.297 115 Q HA 0.292 4.632 4.340 -0.000 0.000 0.267 115 Q C -0.349 175.224 176.000 -0.713 0.000 1.006 115 Q CA 0.111 55.321 55.803 -0.989 0.000 0.896 115 Q CB 1.323 29.518 28.738 -0.906 0.000 1.186 115 Q HN 0.816 nan 8.270 nan 0.000 0.392 116 I N 3.083 123.186 120.570 -0.779 0.000 2.685 116 I HA 0.075 4.245 4.170 -0.000 0.000 0.251 116 I C -0.010 175.600 176.117 -0.845 0.000 1.102 116 I CA 0.265 60.847 61.300 -1.196 0.000 1.442 116 I CB 0.425 37.745 38.000 -1.132 0.000 1.194 116 I HN 0.514 nan 8.210 nan 0.000 0.448 117 F N 3.054 122.929 119.950 -0.126 0.000 2.445 117 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 117 F C -2.317 173.501 175.800 0.031 0.000 1.125 117 F CA -2.453 55.525 58.000 -0.037 0.000 0.983 117 F CB 1.352 40.425 39.000 0.122 0.000 1.198 117 F HN -0.193 nan 8.300 nan 0.000 0.436 118 P HA 0.040 nan 4.420 nan 0.000 0.271 118 P C -0.119 177.124 177.300 -0.095 0.000 1.218 118 P CA -0.133 62.998 63.100 0.052 0.000 0.780 118 P CB 1.363 33.061 31.700 -0.003 0.000 0.901 119 D N 1.180 121.489 120.400 -0.151 0.000 2.190 119 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 119 D C 1.885 178.005 176.300 -0.300 0.000 0.992 119 D CA 2.084 55.801 54.000 -0.473 0.000 0.854 119 D CB -0.764 39.445 40.800 -0.986 0.000 0.936 119 D HN 0.524 nan 8.370 nan 0.000 0.462 120 T N -0.653 113.796 114.554 -0.175 0.000 2.833 120 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 120 T C 2.031 176.636 174.700 -0.158 0.000 1.054 120 T CA 0.458 62.506 62.100 -0.087 0.000 1.135 120 T CB -0.412 68.424 68.868 -0.052 0.000 0.869 120 T HN 0.046 nan 8.240 nan 0.000 0.466 121 I N 0.493 120.849 120.570 -0.356 0.000 2.423 121 I HA 0.117 4.287 4.170 -0.000 0.000 0.254 121 I C 0.355 176.163 176.117 -0.514 0.000 1.151 121 I CA -0.620 60.383 61.300 -0.495 0.000 1.421 121 I CB -0.534 37.039 38.000 -0.711 0.000 1.079 121 I HN 0.375 nan 8.210 nan 0.000 0.431 122 W N 0.998 122.261 121.300 -0.062 0.000 2.184 122 W HA 0.230 4.890 4.660 0.000 0.000 0.338 122 W C 1.266 177.764 176.519 -0.035 0.000 1.257 122 W CA -0.664 56.648 57.345 -0.056 0.000 1.243 122 W CB 0.049 29.500 29.460 -0.014 0.000 1.122 122 W HN -0.095 nan 8.180 nan 0.000 0.585 123 N N 1.345 120.158 118.700 0.188 0.000 2.234 123 N HA 0.092 4.832 4.740 -0.000 0.000 0.227 123 N C -0.669 174.831 175.510 -0.018 0.000 1.151 123 N CA 0.156 53.242 53.050 0.059 0.000 0.865 123 N CB 0.607 39.106 38.487 0.019 0.000 1.066 123 N HN 0.244 nan 8.380 nan 0.000 0.515 124 V N -3.279 116.622 119.914 -0.022 0.000 3.158 124 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 124 V C 0.523 176.536 176.094 -0.135 0.000 1.181 124 V CA -1.075 61.104 62.300 -0.202 0.000 1.054 124 V CB 1.428 32.914 31.823 -0.561 0.000 1.085 124 V HN -0.072 nan 8.190 nan 0.000 0.446 125 S N 0.122 115.686 115.700 -0.227 0.000 2.572 125 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 125 S C -0.030 174.406 174.600 -0.274 0.000 1.341 125 S CA 0.494 58.509 58.200 -0.308 0.000 1.043 125 S CB 0.200 63.214 63.200 -0.311 0.000 0.887 125 S HN 1.348 nan 8.310 nan 0.000 0.516 126 Y N 0.740 120.929 120.300 -0.184 0.000 2.610 126 Y HA 0.401 4.951 4.550 -0.000 0.000 0.254 126 Y C 0.966 176.739 175.900 -0.212 0.000 1.110 126 Y CA -0.098 57.860 58.100 -0.236 0.000 1.238 126 Y CB -0.693 37.630 38.460 -0.228 0.000 1.322 126 Y HN 0.518 nan 8.280 nan 0.000 0.547 127 S N -0.116 115.414 115.700 -0.283 0.000 2.583 127 S HA 0.456 4.926 4.470 -0.000 0.000 0.239 127 S C 1.018 175.512 174.600 -0.176 0.000 0.966 127 S CA -0.048 58.075 58.200 -0.127 0.000 0.973 127 S CB -0.426 62.676 63.200 -0.165 0.000 0.794 127 S HN 0.542 nan 8.310 nan 0.000 0.463 128 G N 1.950 110.573 108.800 -0.294 0.000 2.391 128 G HA2 0.400 4.360 3.960 -0.000 0.000 0.234 128 G HA3 0.400 4.360 3.960 -0.000 0.000 0.234 128 G C 0.129 174.839 174.900 -0.316 0.000 1.284 128 G CA 0.501 45.315 45.100 -0.478 0.000 0.873 128 G HN 0.624 nan 8.290 nan 0.000 0.549 129 T N -2.185 112.234 114.554 -0.225 0.000 2.716 129 T HA 0.770 5.120 4.350 -0.000 0.000 0.286 129 T C -0.401 174.413 174.700 0.190 0.000 1.052 129 T CA -0.378 61.775 62.100 0.090 0.000 1.024 129 T CB 2.033 70.963 68.868 0.105 0.000 1.349 129 T HN 1.213 nan 8.240 nan 0.000 0.525 130 S N -0.970 114.936 115.700 0.344 0.000 2.537 130 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 130 S C 0.936 175.673 174.600 0.228 0.000 1.142 130 S CA 0.030 58.447 58.200 0.363 0.000 0.870 130 S CB 1.440 65.064 63.200 0.708 0.000 1.112 130 S HN 1.249 nan 8.310 nan 0.000 0.466 131 S N 2.662 118.455 115.700 0.154 0.000 2.453 131 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 131 S C 1.822 176.462 174.600 0.066 0.000 1.005 131 S CA 0.754 59.005 58.200 0.085 0.000 0.949 131 S CB -0.515 62.716 63.200 0.052 0.000 0.774 131 S HN 1.051 nan 8.310 nan 0.000 0.510 132 A N 0.075 122.946 122.820 0.085 0.000 2.119 132 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 132 A C 1.437 179.038 177.584 0.028 0.000 1.153 132 A CA 0.687 52.737 52.037 0.021 0.000 0.692 132 A CB -0.743 18.224 19.000 -0.054 0.000 0.799 132 A HN 0.643 nan 8.150 nan 0.000 0.458 133 c N 0.327 118.973 118.600 0.077 0.000 2.534 133 c HA 0.490 5.060 4.570 -0.000 0.000 0.285 133 c C 1.002 175.104 174.090 0.020 0.000 1.505 133 c CA -0.083 56.246 56.329 -0.000 0.000 1.715 133 c CB -1.710 40.771 42.510 -0.049 0.000 2.935 133 c HN 0.556 nan 8.230 nan 0.000 0.540 134 S N 2.244 117.956 115.700 0.020 0.000 3.641 134 S HA -0.180 4.290 4.470 -0.000 0.000 0.346 134 S C 0.206 174.835 174.600 0.049 0.000 1.074 134 S CA 1.099 59.314 58.200 0.024 0.000 1.026 134 S CB -1.091 62.115 63.200 0.010 0.000 0.908 134 S HN 0.863 nan 8.310 nan 0.000 0.479 135 D N -1.083 119.359 120.400 0.069 0.000 2.911 135 D HA -0.165 4.475 4.640 -0.000 0.000 0.227 135 D C 0.201 176.563 176.300 0.103 0.000 1.164 135 D CA 1.684 55.732 54.000 0.079 0.000 0.782 135 D CB -1.261 39.569 40.800 0.050 0.000 1.094 135 D HN 0.645 nan 8.370 nan 0.000 0.425 136 S N -1.962 113.821 115.700 0.138 0.000 3.605 136 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 136 S C -1.390 173.405 174.600 0.325 0.000 1.083 136 S CA -0.613 57.698 58.200 0.186 0.000 1.109 136 S CB 1.724 65.006 63.200 0.137 0.000 1.364 136 S HN 0.086 nan 8.310 nan 0.000 0.758 137 F N -0.339 119.664 119.950 0.089 0.000 2.831 137 F HA 0.575 5.102 4.527 0.000 0.000 0.318 137 F C -1.693 174.153 175.800 0.078 0.000 1.174 137 F CA -1.166 56.880 58.000 0.076 0.000 0.918 137 F CB 0.530 39.681 39.000 0.250 0.000 1.364 137 F HN 0.617 nan 8.300 nan 0.000 0.475 138 Y N 2.890 122.964 120.300 -0.378 0.000 2.597 138 Y HA 0.211 4.761 4.550 -0.000 0.000 0.336 138 Y C 1.414 177.465 175.900 0.250 0.000 1.216 138 Y CA -0.027 58.000 58.100 -0.122 0.000 1.463 138 Y CB 0.376 38.681 38.460 -0.258 0.000 1.303 138 Y HN 0.245 nan 8.280 nan 0.000 0.576 139 R N 0.318 121.007 120.500 0.315 0.000 2.310 139 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 139 R C 1.011 177.374 176.300 0.105 0.000 0.933 139 R CA 0.283 56.491 56.100 0.181 0.000 1.054 139 R CB -0.286 29.967 30.300 -0.078 0.000 0.985 139 R HN 0.515 nan 8.270 nan 0.000 0.489 140 S N 0.040 115.906 115.700 0.277 0.000 2.503 140 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 140 S C 0.715 175.608 174.600 0.488 0.000 1.003 140 S CA 0.327 58.673 58.200 0.242 0.000 0.910 140 S CB 0.355 63.602 63.200 0.079 0.000 0.790 140 S HN 0.146 nan 8.310 nan 0.000 0.514 141 M N 0.474 120.477 119.600 0.673 0.000 2.664 141 M HA 0.537 5.017 4.480 -0.000 0.000 0.279 141 M C -1.146 175.634 176.300 0.799 0.000 1.275 141 M CA -0.831 54.894 55.300 0.710 0.000 0.829 141 M CB 1.557 34.495 32.600 0.565 0.000 1.727 141 M HN -0.271 nan 8.290 nan 0.000 0.459 142 R N 0.838 121.645 120.500 0.512 0.000 2.480 142 R HA 0.307 4.647 4.340 -0.000 0.000 0.306 142 R C -1.611 174.803 176.300 0.190 0.000 0.958 142 R CA -0.378 55.870 56.100 0.248 0.000 0.861 142 R CB 1.650 31.884 30.300 -0.110 0.000 1.171 142 R HN 0.754 nan 8.270 nan 0.000 0.445 143 W N 6.754 127.922 121.300 -0.220 0.000 2.430 143 W HA 0.204 4.864 4.660 -0.000 0.000 0.380 143 W C -0.665 175.706 176.519 -0.245 0.000 1.045 143 W CA -1.090 56.038 57.345 -0.362 0.000 1.547 143 W CB -0.189 28.738 29.460 -0.889 0.000 1.554 143 W HN 0.439 nan 8.180 nan 0.000 0.378 144 L N 6.873 128.210 121.223 0.189 0.000 2.410 144 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 144 L C 1.057 178.076 176.870 0.248 0.000 1.152 144 L CA 0.350 55.210 54.840 0.033 0.000 0.855 144 L CB 0.278 42.260 42.059 -0.129 0.000 1.129 144 L HN 0.332 nan 8.230 nan 0.000 0.463 145 T N -1.000 113.559 114.554 0.008 0.000 2.841 145 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 145 T C -0.594 174.062 174.700 -0.073 0.000 1.166 145 T CA -1.024 61.068 62.100 -0.012 0.000 1.007 145 T CB 1.844 70.518 68.868 -0.324 0.000 1.253 145 T HN 0.522 nan 8.240 nan 0.000 0.511 146 Q N 1.183 120.992 119.800 0.015 0.000 2.432 146 Q HA 0.203 4.543 4.340 -0.000 0.000 0.264 146 Q C -0.948 174.980 176.000 -0.120 0.000 1.035 146 Q CA 0.166 55.960 55.803 -0.015 0.000 0.908 146 Q CB 0.675 29.453 28.738 0.066 0.000 1.280 146 Q HN 0.834 nan 8.270 nan 0.000 0.455 147 K N 3.090 123.420 120.400 -0.116 0.000 2.545 147 K HA 0.227 4.547 4.320 -0.000 0.000 0.252 147 K C -0.875 175.681 176.600 -0.073 0.000 0.948 147 K CA -0.396 55.822 56.287 -0.115 0.000 0.827 147 K CB 0.565 32.987 32.500 -0.130 0.000 1.128 147 K HN 0.789 nan 8.250 nan 0.000 0.429 148 N N 3.502 122.162 118.700 -0.066 0.000 2.818 148 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 148 N C -1.010 174.482 175.510 -0.030 0.000 1.108 148 N CA 1.052 54.075 53.050 -0.045 0.000 0.745 148 N CB -1.374 37.091 38.487 -0.037 0.000 1.104 148 N HN 0.964 nan 8.380 nan 0.000 0.557 149 N N -2.482 116.200 118.700 -0.031 0.000 2.776 149 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 149 N C -0.264 175.255 175.510 0.015 0.000 1.112 149 N CA 1.387 54.430 53.050 -0.011 0.000 0.733 149 N CB -1.310 37.170 38.487 -0.013 0.000 1.097 149 N HN 0.747 nan 8.380 nan 0.000 0.558 150 A N 0.166 122.998 122.820 0.020 0.000 2.398 150 A HA 0.637 4.957 4.320 -0.000 0.000 0.301 150 A C -1.252 176.383 177.584 0.085 0.000 1.041 150 A CA -0.529 51.538 52.037 0.051 0.000 0.711 150 A CB 1.406 20.420 19.000 0.022 0.000 1.240 150 A HN 0.284 nan 8.150 nan 0.000 0.420 151 Y N 3.723 124.035 120.300 0.021 0.000 2.748 151 Y HA 0.421 4.971 4.550 -0.000 0.000 0.359 151 Y C -2.605 173.321 175.900 0.044 0.000 1.030 151 Y CA -2.024 56.100 58.100 0.040 0.000 1.169 151 Y CB 1.026 39.527 38.460 0.069 0.000 1.127 151 Y HN 0.551 nan 8.280 nan 0.000 0.644 152 P HA 0.022 nan 4.420 nan 0.000 0.271 152 P C -0.600 176.838 177.300 0.230 0.000 1.233 152 P CA -0.123 63.066 63.100 0.148 0.000 0.789 152 P CB 0.861 32.597 31.700 0.061 0.000 0.951 153 I N 1.294 121.965 120.570 0.168 0.000 2.648 153 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 153 I C 0.793 177.004 176.117 0.157 0.000 1.153 153 I CA 0.720 62.123 61.300 0.172 0.000 1.426 153 I CB -0.306 37.753 38.000 0.098 0.000 1.381 153 I HN 0.145 nan 8.210 nan 0.000 0.571 154 Q N 5.114 125.037 119.800 0.205 0.000 2.271 154 Q HA 0.391 4.731 4.340 -0.000 0.000 0.258 154 Q C -0.857 175.227 176.000 0.140 0.000 0.936 154 Q CA -0.409 55.515 55.803 0.202 0.000 0.909 154 Q CB 2.058 30.981 28.738 0.308 0.000 1.253 154 Q HN 0.459 nan 8.270 nan 0.000 0.440 155 D N 1.492 121.932 120.400 0.067 0.000 2.336 155 D HA 0.496 5.136 4.640 -0.000 0.000 0.248 155 D C -1.534 174.711 176.300 -0.093 0.000 1.326 155 D CA -0.189 53.812 54.000 0.003 0.000 0.973 155 D CB 0.969 41.771 40.800 0.004 0.000 1.255 155 D HN 0.532 nan 8.370 nan 0.000 0.558 156 A N 3.148 125.855 122.820 -0.188 0.000 2.330 156 A HA 0.825 5.145 4.320 -0.000 0.000 0.329 156 A C -0.501 177.030 177.584 -0.089 0.000 1.135 156 A CA -0.565 51.253 52.037 -0.365 0.000 0.817 156 A CB 1.573 19.926 19.000 -1.078 0.000 1.269 156 A HN 0.485 nan 8.150 nan 0.000 0.469 157 Q N -0.573 119.313 119.800 0.144 0.000 2.389 157 Q HA 0.548 4.888 4.340 -0.000 0.000 0.277 157 Q C -2.181 174.066 176.000 0.412 0.000 1.082 157 Q CA -0.525 55.448 55.803 0.284 0.000 0.810 157 Q CB 2.896 31.688 28.738 0.090 0.000 1.374 157 Q HN 0.715 nan 8.270 nan 0.000 0.422 158 Y N 0.108 120.457 120.300 0.083 0.000 2.441 158 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 158 Y C -1.452 174.374 175.900 -0.122 0.000 1.061 158 Y CA -0.321 57.711 58.100 -0.115 0.000 1.032 158 Y CB 2.098 40.286 38.460 -0.453 0.000 1.266 158 Y HN 0.509 nan 8.280 nan 0.000 0.441 159 T N 5.657 119.745 114.554 -0.777 0.000 2.770 159 T HA 0.162 4.512 4.350 -0.000 0.000 0.283 159 T C -0.681 173.570 174.700 -0.748 0.000 0.988 159 T CA -0.721 61.051 62.100 -0.547 0.000 0.957 159 T CB 0.376 69.053 68.868 -0.318 0.000 0.930 159 T HN 0.566 nan 8.240 nan 0.000 0.443 160 N N 3.408 121.882 118.700 -0.377 0.000 2.416 160 N HA 0.047 4.787 4.740 -0.000 0.000 0.271 160 N C 0.251 175.675 175.510 -0.143 0.000 1.245 160 N CA 0.063 53.007 53.050 -0.177 0.000 0.940 160 N CB 0.120 38.618 38.487 0.017 0.000 1.175 160 N HN 0.430 nan 8.380 nan 0.000 0.483 161 N N 2.752 121.364 118.700 -0.147 0.000 2.200 161 N HA 0.117 4.857 4.740 -0.000 0.000 0.224 161 N C 0.549 176.040 175.510 -0.032 0.000 1.179 161 N CA -0.182 52.814 53.050 -0.090 0.000 0.877 161 N CB 0.473 38.892 38.487 -0.113 0.000 1.072 161 N HN 0.382 nan 8.380 nan 0.000 0.519 162 R N 0.360 120.861 120.500 0.002 0.000 2.307 162 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 162 R C 0.918 177.231 176.300 0.021 0.000 1.000 162 R CA 0.287 56.403 56.100 0.027 0.000 1.023 162 R CB -0.514 29.823 30.300 0.061 0.000 0.908 162 R HN 0.282 nan 8.270 nan 0.000 0.473 163 G N 1.362 110.171 108.800 0.015 0.000 2.179 163 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 163 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 163 G C 0.042 174.957 174.900 0.026 0.000 1.010 163 G CA 0.900 46.009 45.100 0.015 0.000 0.736 163 G HN 0.344 nan 8.290 nan 0.000 0.513 164 K N -0.538 119.888 120.400 0.043 0.000 2.546 164 K HA 0.493 4.813 4.320 -0.000 0.000 0.264 164 K C -0.061 176.589 176.600 0.083 0.000 0.937 164 K CA -0.569 55.750 56.287 0.054 0.000 0.833 164 K CB 1.385 33.913 32.500 0.048 0.000 1.378 164 K HN 0.088 nan 8.250 nan 0.000 0.432 165 S N 2.115 117.872 115.700 0.095 0.000 2.560 165 S HA 0.225 4.695 4.470 -0.000 0.000 0.284 165 S C 0.031 174.731 174.600 0.167 0.000 1.327 165 S CA -0.065 58.215 58.200 0.134 0.000 1.055 165 S CB 0.070 63.351 63.200 0.134 0.000 0.868 165 S HN 0.305 nan 8.310 nan 0.000 0.506 166 I N 3.286 123.988 120.570 0.220 0.000 2.389 166 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 166 I C -0.610 175.719 176.117 0.353 0.000 0.999 166 I CA -0.817 60.636 61.300 0.254 0.000 1.129 166 I CB 1.489 39.628 38.000 0.231 0.000 1.288 166 I HN 0.385 nan 8.210 nan 0.000 0.444 167 L N 9.072 130.484 121.223 0.315 0.000 2.313 167 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 167 L C -0.758 176.319 176.870 0.346 0.000 1.092 167 L CA 0.283 55.309 54.840 0.310 0.000 0.831 167 L CB 0.093 42.305 42.059 0.255 0.000 1.159 167 L HN 0.427 nan 8.230 nan 0.000 0.442 168 F N 3.720 123.820 119.950 0.250 0.000 2.593 168 F HA 0.906 5.433 4.527 0.000 0.000 0.320 168 F C -0.886 175.096 175.800 0.304 0.000 1.060 168 F CA -1.233 56.893 58.000 0.210 0.000 0.940 168 F CB 1.425 40.533 39.000 0.180 0.000 1.268 168 F HN 0.327 nan 8.300 nan 0.000 0.475 169 M N 2.184 122.017 119.600 0.388 0.000 2.644 169 M HA 0.632 5.112 4.480 -0.000 0.000 0.304 169 M C -1.348 175.330 176.300 0.630 0.000 1.215 169 M CA -0.619 54.840 55.300 0.265 0.000 0.871 169 M CB 2.074 34.472 32.600 -0.338 0.000 1.740 169 M HN 0.943 nan 8.290 nan 0.000 0.464 170 W N -0.716 120.792 121.300 0.346 0.000 2.989 170 W HA 0.863 5.523 4.660 0.000 0.000 0.344 170 W C -1.392 175.290 176.519 0.270 0.000 1.233 170 W CA -1.030 56.496 57.345 0.301 0.000 1.187 170 W CB 0.503 30.121 29.460 0.265 0.000 1.443 170 W HN 0.893 nan 8.180 nan 0.000 0.573 171 G N 1.065 110.042 108.800 0.294 0.000 2.695 171 G HA2 0.728 4.688 3.960 -0.000 0.000 0.290 171 G HA3 0.728 4.688 3.960 -0.000 0.000 0.290 171 G C -2.315 172.543 174.900 -0.070 0.000 1.410 171 G CA -1.098 43.990 45.100 -0.021 0.000 0.844 171 G HN 0.562 nan 8.290 nan 0.000 0.478 172 I N 1.471 121.899 120.570 -0.237 0.000 2.439 172 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 172 I C -0.581 175.211 176.117 -0.542 0.000 1.021 172 I CA -1.023 60.078 61.300 -0.332 0.000 1.091 172 I CB 1.362 39.196 38.000 -0.277 0.000 1.242 172 I HN 0.557 nan 8.210 nan 0.000 0.439 173 N N 5.797 124.188 118.700 -0.515 0.000 2.514 173 N HA 0.184 4.924 4.740 -0.000 0.000 0.277 173 N C -0.740 174.480 175.510 -0.484 0.000 1.126 173 N CA 0.145 52.922 53.050 -0.456 0.000 0.978 173 N CB 0.633 38.963 38.487 -0.262 0.000 1.106 173 N HN 0.333 nan 8.380 nan 0.000 0.461 174 H N 3.479 122.558 119.070 0.014 0.000 2.736 174 H HA 0.340 4.896 4.556 -0.000 0.000 0.271 174 H C -2.262 173.150 175.328 0.140 0.000 1.184 174 H CA -1.729 54.358 56.048 0.064 0.000 1.378 174 H CB 0.684 30.474 29.762 0.046 0.000 1.428 174 H HN 0.537 nan 8.280 nan 0.000 0.500 175 P HA -0.024 nan 4.420 nan 0.000 0.267 175 P C -1.593 175.833 177.300 0.211 0.000 1.200 175 P CA -0.965 62.294 63.100 0.266 0.000 0.772 175 P CB 0.904 32.766 31.700 0.270 0.000 0.855 176 P HA -0.035 nan 4.420 nan 0.000 0.236 176 P C -0.026 177.329 177.300 0.092 0.000 1.177 176 P CA 1.108 64.296 63.100 0.146 0.000 0.773 176 P CB 0.252 32.058 31.700 0.176 0.000 0.878 177 T N -5.047 109.567 114.554 0.099 0.000 2.868 177 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 177 T C 0.391 175.137 174.700 0.076 0.000 1.224 177 T CA -0.649 61.492 62.100 0.068 0.000 1.012 177 T CB 1.450 70.347 68.868 0.049 0.000 1.221 177 T HN -0.311 nan 8.240 nan 0.000 0.499 178 D N 0.619 121.053 120.400 0.057 0.000 2.178 178 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 178 D C 1.992 178.323 176.300 0.051 0.000 0.974 178 D CA 1.793 55.827 54.000 0.057 0.000 0.841 178 D CB -0.025 40.799 40.800 0.041 0.000 0.953 178 D HN 0.753 nan 8.370 nan 0.000 0.478 179 T N 0.167 114.745 114.554 0.039 0.000 2.737 179 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 179 T C 2.172 176.886 174.700 0.023 0.000 1.038 179 T CA 1.155 63.270 62.100 0.025 0.000 1.144 179 T CB -0.269 68.609 68.868 0.017 0.000 0.866 179 T HN -0.108 nan 8.240 nan 0.000 0.434 180 V N 1.796 121.734 119.914 0.039 0.000 2.407 180 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 180 V C 2.753 178.870 176.094 0.038 0.000 1.055 180 V CA 2.238 64.557 62.300 0.033 0.000 1.049 180 V CB -0.951 30.919 31.823 0.078 0.000 0.662 180 V HN 0.539 nan 8.190 nan 0.000 0.455 181 Q N 1.276 121.140 119.800 0.106 0.000 2.096 181 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 181 Q C 2.243 178.324 176.000 0.134 0.000 0.982 181 Q CA 2.898 58.820 55.803 0.198 0.000 0.850 181 Q CB -0.673 28.176 28.738 0.185 0.000 0.901 181 Q HN 0.779 nan 8.270 nan 0.000 0.422 182 T N -1.471 113.120 114.554 0.062 0.000 2.812 182 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 182 T C 1.602 176.285 174.700 -0.028 0.000 1.042 182 T CA 1.091 63.209 62.100 0.031 0.000 1.140 182 T CB -0.508 68.374 68.868 0.024 0.000 0.870 182 T HN 0.253 nan 8.240 nan 0.000 0.445 183 N N 1.584 120.250 118.700 -0.056 0.000 2.205 183 N HA 0.022 4.762 4.740 -0.000 0.000 0.186 183 N C 1.806 177.202 175.510 -0.190 0.000 1.015 183 N CA 0.993 53.983 53.050 -0.099 0.000 0.862 183 N CB -0.335 38.096 38.487 -0.092 0.000 0.986 183 N HN 0.455 nan 8.380 nan 0.000 0.429 184 L N -1.482 119.547 121.223 -0.324 0.000 2.221 184 L HA 0.038 4.378 4.340 -0.000 0.000 0.202 184 L C 0.984 177.440 176.870 -0.690 0.000 1.074 184 L CA 0.654 55.100 54.840 -0.655 0.000 0.795 184 L CB -0.067 41.333 42.059 -1.097 0.000 0.960 184 L HN 0.101 nan 8.230 nan 0.000 0.458 185 Y N -1.849 118.462 120.300 0.018 0.000 2.500 185 Y HA 0.167 4.717 4.550 -0.000 0.000 0.246 185 Y C 1.190 177.069 175.900 -0.036 0.000 1.146 185 Y CA 0.054 58.121 58.100 -0.055 0.000 1.230 185 Y CB 0.655 38.984 38.460 -0.218 0.000 1.214 185 Y HN 0.003 nan 8.280 nan 0.000 0.526 186 T N 0.424 115.027 114.554 0.082 0.000 6.412 186 T HA -0.239 4.111 4.350 -0.000 0.000 0.279 186 T C -0.014 174.720 174.700 0.056 0.000 2.177 186 T CA 1.452 63.593 62.100 0.068 0.000 3.599 186 T CB -1.238 67.693 68.868 0.104 0.000 1.259 186 T HN 0.660 nan 8.240 nan 0.000 1.146 187 R N -0.678 119.861 120.500 0.065 0.000 2.634 187 R HA 0.604 4.944 4.340 -0.000 0.000 0.263 187 R C 0.632 176.963 176.300 0.052 0.000 1.060 187 R CA -0.292 55.833 56.100 0.042 0.000 0.898 187 R CB 0.463 30.773 30.300 0.016 0.000 1.253 187 R HN 0.129 nan 8.270 nan 0.000 0.461 188 T N -3.291 111.288 114.554 0.041 0.000 3.081 188 T HA -0.007 4.343 4.350 -0.000 0.000 0.255 188 T C 0.184 174.898 174.700 0.023 0.000 1.113 188 T CA 0.841 62.968 62.100 0.045 0.000 1.082 188 T CB -0.111 68.782 68.868 0.041 0.000 0.939 188 T HN 0.592 nan 8.240 nan 0.000 0.506 189 D N 2.121 122.524 120.400 0.006 0.000 2.453 189 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 189 D C -0.143 176.138 176.300 -0.031 0.000 1.088 189 D CA -0.398 53.598 54.000 -0.006 0.000 0.854 189 D CB 1.339 42.140 40.800 0.001 0.000 1.076 189 D HN 0.385 nan 8.370 nan 0.000 0.533 190 T N -0.044 114.476 114.554 -0.057 0.000 2.910 190 T HA 0.815 5.165 4.350 -0.000 0.000 0.287 190 T C -0.373 174.291 174.700 -0.061 0.000 1.050 190 T CA -0.678 61.366 62.100 -0.094 0.000 1.011 190 T CB 1.871 70.616 68.868 -0.205 0.000 1.195 190 T HN 0.149 nan 8.240 nan 0.000 0.540 191 T N 1.371 115.890 114.554 -0.060 0.000 3.071 191 T HA 0.599 4.949 4.350 -0.000 0.000 0.311 191 T C -1.058 173.638 174.700 -0.008 0.000 1.042 191 T CA -0.588 61.501 62.100 -0.019 0.000 1.028 191 T CB 1.730 70.591 68.868 -0.011 0.000 1.068 191 T HN 0.831 nan 8.240 nan 0.000 0.451 192 T N 2.556 117.137 114.554 0.044 0.000 2.861 192 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 192 T C -0.490 174.297 174.700 0.145 0.000 1.003 192 T CA -0.836 61.307 62.100 0.072 0.000 0.977 192 T CB 1.475 70.378 68.868 0.059 0.000 0.996 192 T HN 0.689 nan 8.240 nan 0.000 0.448 193 S N 1.318 117.063 115.700 0.076 0.000 2.538 193 S HA 0.757 5.227 4.470 -0.000 0.000 0.288 193 S C -1.058 173.532 174.600 -0.016 0.000 1.108 193 S CA -0.724 57.507 58.200 0.052 0.000 0.971 193 S CB 1.429 64.628 63.200 -0.001 0.000 1.041 193 S HN 0.436 nan 8.310 nan 0.000 0.483 194 V N 3.202 123.082 119.914 -0.056 0.000 2.378 194 V HA 0.796 4.916 4.120 -0.000 0.000 0.288 194 V C 0.159 176.186 176.094 -0.113 0.000 1.016 194 V CA -0.113 62.046 62.300 -0.235 0.000 0.840 194 V CB 1.030 32.379 31.823 -0.790 0.000 0.994 194 V HN 1.193 nan 8.190 nan 0.000 0.431 195 T N 0.939 115.456 114.554 -0.061 0.000 2.883 195 T HA 0.912 5.262 4.350 -0.000 0.000 0.301 195 T C -0.324 174.383 174.700 0.012 0.000 1.158 195 T CA -0.052 62.042 62.100 -0.010 0.000 1.007 195 T CB 2.516 71.379 68.868 -0.010 0.000 1.186 195 T HN 0.841 nan 8.240 nan 0.000 0.499 196 T N -0.976 113.599 114.554 0.035 0.000 2.618 196 T HA 0.527 4.877 4.350 -0.000 0.000 0.293 196 T C 0.403 175.123 174.700 0.034 0.000 1.093 196 T CA -0.571 61.553 62.100 0.040 0.000 1.061 196 T CB 0.962 69.881 68.868 0.085 0.000 1.498 196 T HN 0.457 nan 8.240 nan 0.000 0.494 197 E N 0.533 120.753 120.200 0.034 0.000 2.204 197 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 197 E C 1.189 177.808 176.600 0.032 0.000 0.989 197 E CA 1.414 57.829 56.400 0.026 0.000 0.824 197 E CB -0.067 29.646 29.700 0.022 0.000 0.756 197 E HN 0.546 nan 8.360 nan 0.000 0.477 198 D N -0.396 120.033 120.400 0.048 0.000 2.431 198 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 198 D C 1.050 177.378 176.300 0.048 0.000 0.980 198 D CA 0.152 54.181 54.000 0.048 0.000 0.912 198 D CB 0.228 41.064 40.800 0.060 0.000 1.056 198 D HN 0.249 nan 8.370 nan 0.000 0.494 199 I N -0.957 119.654 120.570 0.067 0.000 2.664 199 I HA 0.535 4.705 4.170 -0.000 0.000 0.308 199 I C -0.466 175.673 176.117 0.036 0.000 0.984 199 I CA -0.736 60.602 61.300 0.063 0.000 1.213 199 I CB 1.332 39.399 38.000 0.112 0.000 1.379 199 I HN -0.297 nan 8.210 nan 0.000 0.501 200 N N 3.448 122.156 118.700 0.013 0.000 2.751 200 N HA 0.295 5.035 4.740 -0.000 0.000 0.234 200 N C -1.533 173.942 175.510 -0.059 0.000 1.403 200 N CA -0.577 52.462 53.050 -0.018 0.000 0.747 200 N CB 0.846 39.320 38.487 -0.022 0.000 1.326 200 N HN 0.582 nan 8.380 nan 0.000 0.532 201 R N 0.674 121.136 120.500 -0.063 0.000 2.460 201 R HA 0.600 4.940 4.340 -0.000 0.000 0.303 201 R C -0.318 175.798 176.300 -0.307 0.000 0.968 201 R CA -0.523 55.457 56.100 -0.199 0.000 0.889 201 R CB 1.594 31.885 30.300 -0.015 0.000 1.123 201 R HN 0.545 nan 8.270 nan 0.000 0.455 202 T N -0.612 113.575 114.554 -0.611 0.000 2.906 202 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 202 T C -0.704 173.522 174.700 -0.789 0.000 1.061 202 T CA -0.668 61.175 62.100 -0.429 0.000 1.000 202 T CB 1.150 69.893 68.868 -0.209 0.000 1.103 202 T HN 0.329 nan 8.240 nan 0.000 0.486 203 F N 0.171 120.102 119.950 -0.032 0.000 2.601 203 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 203 F C 0.040 175.834 175.800 -0.010 0.000 1.089 203 F CA -1.070 56.923 58.000 -0.011 0.000 0.940 203 F CB 2.427 41.422 39.000 -0.009 0.000 1.273 203 F HN 0.408 nan 8.300 nan 0.000 0.450 204 K N 2.613 123.131 120.400 0.196 0.000 2.427 204 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 204 K C -2.884 173.819 176.600 0.172 0.000 0.931 204 K CA -1.708 54.648 56.287 0.115 0.000 0.793 204 K CB 2.760 35.299 32.500 0.065 0.000 1.211 204 K HN 0.306 nan 8.250 nan 0.000 0.426 205 P HA 0.258 nan 4.420 nan 0.000 0.276 205 P C -0.655 176.765 177.300 0.200 0.000 1.244 205 P CA -0.524 62.700 63.100 0.206 0.000 0.801 205 P CB 0.983 32.704 31.700 0.036 0.000 1.006 206 V N 3.060 123.132 119.914 0.265 0.000 2.439 206 V HA 0.136 4.256 4.120 -0.000 0.000 0.277 206 V C 0.291 176.443 176.094 0.096 0.000 1.008 206 V CA -0.606 61.744 62.300 0.083 0.000 0.846 206 V CB 0.803 32.597 31.823 -0.048 0.000 1.031 206 V HN 0.379 nan 8.190 nan 0.000 0.441 207 I N 3.693 124.324 120.570 0.102 0.000 2.692 207 I HA 0.653 4.823 4.170 -0.000 0.000 0.284 207 I C 1.022 177.178 176.117 0.065 0.000 1.159 207 I CA 1.015 62.377 61.300 0.103 0.000 1.423 207 I CB 0.745 38.801 38.000 0.094 0.000 1.380 207 I HN 0.775 nan 8.210 nan 0.000 0.580 208 G N 6.160 115.003 108.800 0.071 0.000 2.368 208 G HA2 0.308 4.268 3.960 -0.000 0.000 0.303 208 G HA3 0.308 4.268 3.960 -0.000 0.000 0.303 208 G C -3.270 171.658 174.900 0.048 0.000 1.590 208 G CA -0.962 44.163 45.100 0.040 0.000 0.938 208 G HN 0.430 nan 8.290 nan 0.000 0.675 209 P HA 0.532 nan 4.420 nan 0.000 0.287 209 P C -0.417 176.910 177.300 0.045 0.000 1.294 209 P CA -0.263 62.837 63.100 -0.000 0.000 0.776 209 P CB 1.576 33.168 31.700 -0.179 0.000 0.889 210 R N 4.276 124.853 120.500 0.128 0.000 2.607 210 R HA 0.563 4.903 4.340 -0.000 0.000 0.261 210 R C -2.070 174.351 176.300 0.200 0.000 1.051 210 R CA -2.173 53.997 56.100 0.116 0.000 1.110 210 R CB -0.995 29.358 30.300 0.089 0.000 1.158 210 R HN 0.323 nan 8.270 nan 0.000 0.543 211 P HA -0.021 nan 4.420 nan 0.000 0.268 211 P C -0.435 176.900 177.300 0.059 0.000 1.208 211 P CA 0.129 63.299 63.100 0.117 0.000 0.777 211 P CB 0.416 32.147 31.700 0.052 0.000 0.875 212 L N 2.173 123.378 121.223 -0.031 0.000 2.490 212 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 212 L C -0.089 176.708 176.870 -0.122 0.000 1.201 212 L CA 0.469 55.181 54.840 -0.213 0.000 0.869 212 L CB 0.122 42.033 42.059 -0.246 0.000 1.123 212 L HN 0.119 nan 8.230 nan 0.000 0.484 213 V N 3.242 123.070 119.914 -0.144 0.000 2.697 213 V HA 0.220 4.340 4.120 -0.000 0.000 0.300 213 V C -0.174 175.837 176.094 -0.137 0.000 1.115 213 V CA -0.931 61.304 62.300 -0.109 0.000 0.912 213 V CB 1.674 33.449 31.823 -0.080 0.000 1.024 213 V HN 0.884 nan 8.190 nan 0.000 0.431 214 N N 3.400 122.033 118.700 -0.111 0.000 2.708 214 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 214 N C 1.254 176.690 175.510 -0.123 0.000 1.097 214 N CA 1.801 54.785 53.050 -0.109 0.000 0.710 214 N CB -0.965 37.449 38.487 -0.121 0.000 1.032 214 N HN 1.748 nan 8.380 nan 0.000 0.551 215 G N -1.633 107.088 108.800 -0.132 0.000 2.184 215 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 215 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 215 G C 0.043 174.834 174.900 -0.182 0.000 0.975 215 G CA 0.802 45.819 45.100 -0.138 0.000 0.642 215 G HN 0.443 nan 8.290 nan 0.000 0.536 216 L N -0.706 120.391 121.223 -0.210 0.000 2.334 216 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 216 L C 1.256 178.001 176.870 -0.208 0.000 1.020 216 L CA -1.345 53.385 54.840 -0.183 0.000 0.812 216 L CB 1.372 43.297 42.059 -0.225 0.000 1.264 216 L HN -0.002 nan 8.230 nan 0.000 0.439 217 H N 0.871 119.952 119.070 0.019 0.000 2.654 217 H HA 0.179 4.735 4.556 0.000 0.000 0.264 217 H C 0.793 176.165 175.328 0.073 0.000 0.954 217 H CA 0.320 56.391 56.048 0.037 0.000 1.199 217 H CB 0.977 30.766 29.762 0.044 0.000 1.446 217 H HN 0.745 nan 8.280 nan 0.000 0.516 218 G N 0.630 109.562 108.800 0.221 0.000 2.588 218 G HA2 0.462 4.422 3.960 -0.000 0.000 0.281 218 G HA3 0.462 4.422 3.960 -0.000 0.000 0.281 218 G C 0.020 175.081 174.900 0.268 0.000 1.236 218 G CA -0.394 44.869 45.100 0.272 0.000 0.969 218 G HN 0.050 nan 8.290 nan 0.000 0.504 219 R N -1.505 119.197 120.500 0.337 0.000 2.764 219 R HA 0.490 4.830 4.340 -0.000 0.000 0.270 219 R C -1.472 174.933 176.300 0.175 0.000 1.014 219 R CA -0.732 55.544 56.100 0.293 0.000 0.904 219 R CB 1.806 32.219 30.300 0.188 0.000 1.236 219 R HN 0.449 nan 8.270 nan 0.000 0.466 220 I N 1.449 122.008 120.570 -0.017 0.000 2.500 220 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 220 I C -0.941 174.739 176.117 -0.728 0.000 1.063 220 I CA -0.768 60.260 61.300 -0.453 0.000 1.062 220 I CB 2.368 39.947 38.000 -0.701 0.000 1.223 220 I HN 0.245 nan 8.210 nan 0.000 0.435 221 D N 6.165 126.266 120.400 -0.499 0.000 2.277 221 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 221 D C -0.863 174.953 176.300 -0.807 0.000 1.134 221 D CA 0.317 54.019 54.000 -0.496 0.000 0.863 221 D CB 0.824 41.562 40.800 -0.103 0.000 1.143 221 D HN 0.190 nan 8.370 nan 0.000 0.458 222 Y N 1.566 121.506 120.300 -0.601 0.000 2.334 222 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 222 Y C -0.109 175.261 175.900 -0.883 0.000 1.130 222 Y CA -0.635 57.098 58.100 -0.612 0.000 1.163 222 Y CB 0.915 38.976 38.460 -0.664 0.000 1.207 222 Y HN 0.283 nan 8.280 nan 0.000 0.471 223 Y N 1.013 121.081 120.300 -0.385 0.000 2.634 223 Y HA 0.544 5.094 4.550 0.000 0.000 0.340 223 Y C -0.701 174.843 175.900 -0.593 0.000 1.058 223 Y CA -1.748 55.908 58.100 -0.741 0.000 1.081 223 Y CB 2.051 39.509 38.460 -1.671 0.000 1.295 223 Y HN 0.685 nan 8.280 nan 0.000 0.487 224 W N -0.422 120.538 121.300 -0.567 0.000 3.066 224 W HA 0.772 5.432 4.660 0.000 0.000 0.330 224 W C -1.701 174.656 176.519 -0.269 0.000 1.253 224 W CA -1.038 56.079 57.345 -0.379 0.000 1.187 224 W CB 1.456 30.789 29.460 -0.211 0.000 1.434 224 W HN 0.634 nan 8.180 nan 0.000 0.572 225 S N -0.074 115.469 115.700 -0.262 0.000 2.655 225 S HA 0.678 5.148 4.470 -0.000 0.000 0.266 225 S C -2.265 172.210 174.600 -0.207 0.000 1.149 225 S CA -0.458 57.533 58.200 -0.347 0.000 0.818 225 S CB 1.432 64.487 63.200 -0.241 0.000 1.130 225 S HN 0.587 nan 8.310 nan 0.000 0.476 226 V N 2.721 122.694 119.914 0.097 0.000 2.409 226 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 226 V C -0.730 175.609 176.094 0.410 0.000 1.017 226 V CA -0.587 61.891 62.300 0.297 0.000 0.841 226 V CB 1.207 33.190 31.823 0.266 0.000 1.003 226 V HN 0.726 nan 8.190 nan 0.000 0.426 227 L N 6.642 128.199 121.223 0.557 0.000 2.325 227 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 227 L C 0.482 177.489 176.870 0.229 0.000 1.089 227 L CA 0.427 55.490 54.840 0.371 0.000 0.836 227 L CB 0.168 42.380 42.059 0.256 0.000 1.184 227 L HN 0.548 nan 8.230 nan 0.000 0.444 228 K N 5.772 126.273 120.400 0.168 0.000 2.138 228 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 228 K C -2.289 174.361 176.600 0.082 0.000 1.015 228 K CA -1.622 54.736 56.287 0.118 0.000 0.917 228 K CB 0.053 32.611 32.500 0.096 0.000 1.021 228 K HN 0.410 nan 8.250 nan 0.000 0.485 229 P HA -0.112 nan 4.420 nan 0.000 0.261 229 P C 0.550 177.860 177.300 0.015 0.000 1.183 229 P CA 1.163 64.284 63.100 0.035 0.000 0.761 229 P CB 0.391 32.109 31.700 0.030 0.000 0.785 230 G N 1.938 110.731 108.800 -0.010 0.000 2.299 230 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 230 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 230 G C 0.296 175.178 174.900 -0.029 0.000 1.027 230 G CA -0.279 44.806 45.100 -0.026 0.000 0.619 230 G HN 0.560 nan 8.290 nan 0.000 0.513 231 Q N 0.507 120.304 119.800 -0.005 0.000 2.492 231 Q HA 0.506 4.846 4.340 -0.000 0.000 0.238 231 Q C -0.370 175.611 176.000 -0.033 0.000 1.045 231 Q CA 0.846 56.650 55.803 0.002 0.000 0.934 231 Q CB 0.533 29.297 28.738 0.044 0.000 1.276 231 Q HN 0.236 nan 8.270 nan 0.000 0.521 232 T N 1.721 116.259 114.554 -0.027 0.000 2.840 232 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 232 T C -1.128 173.557 174.700 -0.025 0.000 0.991 232 T CA -0.631 61.440 62.100 -0.048 0.000 0.964 232 T CB 0.775 69.616 68.868 -0.045 0.000 0.954 232 T HN 0.297 nan 8.240 nan 0.000 0.438 233 L N 3.820 125.018 121.223 -0.041 0.000 2.334 233 L HA 0.759 5.099 4.340 -0.000 0.000 0.277 233 L C -0.088 176.816 176.870 0.057 0.000 1.075 233 L CA -0.270 54.526 54.840 -0.074 0.000 0.804 233 L CB 0.810 42.683 42.059 -0.310 0.000 1.174 233 L HN 0.643 nan 8.230 nan 0.000 0.438 234 R N 4.133 124.664 120.500 0.053 0.000 2.533 234 R HA 0.731 5.071 4.340 -0.000 0.000 0.288 234 R C -1.882 174.448 176.300 0.051 0.000 1.039 234 R CA -0.671 55.483 56.100 0.090 0.000 0.909 234 R CB 1.769 32.091 30.300 0.038 0.000 1.195 234 R HN 0.645 nan 8.270 nan 0.000 0.438 235 V N 1.053 120.999 119.914 0.055 0.000 2.540 235 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 235 V C -0.678 175.422 176.094 0.011 0.000 1.035 235 V CA -0.914 61.392 62.300 0.010 0.000 0.873 235 V CB 1.820 33.666 31.823 0.038 0.000 0.992 235 V HN 0.768 nan 8.190 nan 0.000 0.428 236 R N 2.627 123.138 120.500 0.018 0.000 2.575 236 R HA 0.842 5.182 4.340 -0.000 0.000 0.293 236 R C -0.846 175.481 176.300 0.046 0.000 0.983 236 R CA -0.362 55.762 56.100 0.039 0.000 0.887 236 R CB 2.144 32.459 30.300 0.025 0.000 1.184 236 R HN 0.978 nan 8.270 nan 0.000 0.445 237 S N 1.004 116.751 115.700 0.080 0.000 2.552 237 S HA 0.222 4.692 4.470 -0.000 0.000 0.272 237 S C -1.131 173.536 174.600 0.113 0.000 1.150 237 S CA -0.850 57.385 58.200 0.059 0.000 0.849 237 S CB 1.091 64.314 63.200 0.037 0.000 1.113 237 S HN 0.818 nan 8.310 nan 0.000 0.458 238 N N 1.742 120.423 118.700 -0.031 0.000 2.291 238 N HA 0.401 5.141 4.740 -0.000 0.000 0.244 238 N C 0.247 175.372 175.510 -0.641 0.000 1.216 238 N CA 0.252 53.246 53.050 -0.094 0.000 0.879 238 N CB 0.923 39.388 38.487 -0.036 0.000 1.167 238 N HN 1.121 nan 8.380 nan 0.000 0.515 239 G N 0.268 108.621 108.800 -0.745 0.000 2.321 239 G HA2 0.058 4.018 3.960 -0.000 0.000 0.339 239 G HA3 0.058 4.018 3.960 -0.000 0.000 0.339 239 G C -0.338 174.108 174.900 -0.756 0.000 1.518 239 G CA -0.442 44.084 45.100 -0.957 0.000 0.994 239 G HN 0.007 nan 8.290 nan 0.000 0.668 240 N N -2.463 115.421 118.700 -1.360 0.000 2.955 240 N HA -0.202 4.538 4.740 -0.000 0.000 0.230 240 N C 0.625 175.891 175.510 -0.406 0.000 0.891 240 N CA 1.537 53.982 53.050 -1.009 0.000 1.002 240 N CB -0.637 37.432 38.487 -0.696 0.000 1.063 240 N HN 1.155 nan 8.380 nan 0.000 0.601 241 L N 2.452 123.544 121.223 -0.219 0.000 2.380 241 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 241 L C 0.122 176.979 176.870 -0.021 0.000 1.138 241 L CA 0.065 54.854 54.840 -0.086 0.000 0.832 241 L CB 0.485 42.521 42.059 -0.038 0.000 1.124 241 L HN 0.003 nan 8.230 nan 0.000 0.454 242 I N 6.329 126.903 120.570 0.008 0.000 2.377 242 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 242 I C 0.603 176.848 176.117 0.212 0.000 1.091 242 I CA -0.440 60.904 61.300 0.073 0.000 1.207 242 I CB 0.080 38.103 38.000 0.037 0.000 1.429 242 I HN 0.782 nan 8.210 nan 0.000 0.491 243 A N 8.657 131.553 122.820 0.125 0.000 2.498 243 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 243 A C -2.256 175.592 177.584 0.441 0.000 1.068 243 A CA -0.653 51.504 52.037 0.200 0.000 0.766 243 A CB -0.487 18.434 19.000 -0.132 0.000 1.003 243 A HN 0.389 nan 8.150 nan 0.000 0.497 244 P HA 0.040 nan 4.420 nan 0.000 0.268 244 P C -0.148 177.545 177.300 0.654 0.000 1.204 244 P CA 0.059 63.509 63.100 0.584 0.000 0.768 244 P CB 0.503 32.510 31.700 0.511 0.000 0.842 245 W N 4.640 126.123 121.300 0.306 0.000 3.517 245 W HA 0.279 4.939 4.660 -0.000 0.000 0.234 245 W C -0.752 175.761 176.519 -0.010 0.000 0.972 245 W CA 0.852 58.349 57.345 0.254 0.000 2.002 245 W CB -0.197 29.490 29.460 0.378 0.000 1.018 245 W HN 0.210 nan 8.180 nan 0.000 0.712 246 Y N 0.236 120.536 120.300 0.001 0.000 2.462 246 Y HA 0.624 5.174 4.550 0.000 0.000 0.346 246 Y C 0.797 176.568 175.900 -0.214 0.000 0.976 246 Y CA -0.422 57.526 58.100 -0.254 0.000 1.044 246 Y CB 1.763 39.955 38.460 -0.447 0.000 1.230 246 Y HN -0.028 nan 8.280 nan 0.000 0.455 247 G N 0.884 109.614 108.800 -0.117 0.000 2.788 247 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 247 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 247 G C -1.560 173.212 174.900 -0.213 0.000 1.305 247 G CA -0.637 44.406 45.100 -0.096 0.000 1.005 247 G HN 0.588 nan 8.290 nan 0.000 0.496 248 H N -0.655 118.509 119.070 0.157 0.000 2.572 248 H HA 0.403 4.959 4.556 0.000 0.000 0.359 248 H C -0.657 174.779 175.328 0.180 0.000 1.134 248 H CA -0.292 55.873 56.048 0.197 0.000 1.187 248 H CB 2.392 32.297 29.762 0.239 0.000 1.597 248 H HN 0.171 nan 8.280 nan 0.000 0.524 249 I N 4.200 124.943 120.570 0.289 0.000 2.312 249 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 249 I C 0.019 176.242 176.117 0.177 0.000 1.008 249 I CA -0.337 61.077 61.300 0.189 0.000 1.226 249 I CB 0.893 38.967 38.000 0.124 0.000 1.371 249 I HN 0.174 nan 8.210 nan 0.000 0.468 250 L N 5.829 127.134 121.223 0.136 0.000 2.334 250 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 250 L C 0.077 176.943 176.870 -0.008 0.000 1.075 250 L CA -0.121 54.754 54.840 0.058 0.000 0.804 250 L CB 1.430 43.513 42.059 0.039 0.000 1.174 250 L HN 0.563 nan 8.230 nan 0.000 0.438 251 S N 0.187 115.834 115.700 -0.089 0.000 2.588 251 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 251 S C -0.056 174.432 174.600 -0.186 0.000 1.130 251 S CA 0.014 58.148 58.200 -0.110 0.000 0.855 251 S CB 1.982 65.123 63.200 -0.099 0.000 1.116 251 S HN 1.102 nan 8.310 nan 0.000 0.472 252 G N 1.490 110.200 108.800 -0.150 0.000 2.749 252 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 252 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 252 G C -1.218 173.572 174.900 -0.183 0.000 1.364 252 G CA -0.286 44.709 45.100 -0.175 0.000 0.888 252 G HN 0.722 nan 8.290 nan 0.000 0.566 253 E N -0.269 119.819 120.200 -0.187 0.000 2.263 253 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 253 E C 0.302 176.776 176.600 -0.211 0.000 0.884 253 E CA -0.218 56.086 56.400 -0.159 0.000 0.766 253 E CB 1.921 31.566 29.700 -0.092 0.000 1.196 253 E HN 0.819 nan 8.360 nan 0.000 0.416 254 S N 1.392 116.967 115.700 -0.208 0.000 2.623 254 S HA 0.282 4.752 4.470 -0.000 0.000 0.287 254 S C 0.836 175.347 174.600 -0.147 0.000 1.123 254 S CA -0.637 57.416 58.200 -0.244 0.000 1.016 254 S CB 0.399 63.488 63.200 -0.184 0.000 1.233 254 S HN 0.572 nan 8.310 nan 0.000 0.512 255 H N 0.410 119.485 119.070 0.008 0.000 2.546 255 H HA 0.173 4.729 4.556 0.000 0.000 0.277 255 H C 1.615 176.869 175.328 -0.123 0.000 1.004 255 H CA 0.880 56.889 56.048 -0.066 0.000 1.231 255 H CB -0.843 28.803 29.762 -0.193 0.000 1.382 255 H HN 1.027 nan 8.280 nan 0.000 0.580 256 G N 1.273 110.100 108.800 0.045 0.000 2.246 256 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 256 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 256 G C 0.043 174.922 174.900 -0.035 0.000 1.055 256 G CA 0.255 45.373 45.100 0.031 0.000 0.851 256 G HN 0.272 nan 8.290 nan 0.000 0.500 257 R N -1.026 119.412 120.500 -0.103 0.000 2.732 257 R HA 0.837 5.177 4.340 -0.000 0.000 0.278 257 R C 0.264 176.535 176.300 -0.049 0.000 0.976 257 R CA -0.770 55.220 56.100 -0.183 0.000 0.963 257 R CB 1.186 31.145 30.300 -0.569 0.000 1.150 257 R HN 0.212 nan 8.270 nan 0.000 0.478 258 I N 3.802 124.340 120.570 -0.053 0.000 2.493 258 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 258 I C -0.860 175.239 176.117 -0.031 0.000 1.045 258 I CA -0.376 60.907 61.300 -0.029 0.000 1.106 258 I CB 1.009 38.977 38.000 -0.054 0.000 1.216 258 I HN 0.236 nan 8.210 nan 0.000 0.459 259 L N 6.308 127.551 121.223 0.035 0.000 2.292 259 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 259 L C 0.090 176.960 176.870 -0.001 0.000 1.065 259 L CA -0.610 54.245 54.840 0.026 0.000 0.806 259 L CB 0.882 43.018 42.059 0.128 0.000 1.175 259 L HN 0.482 nan 8.230 nan 0.000 0.431 260 K N 2.610 122.987 120.400 -0.039 0.000 2.423 260 K HA 0.398 4.718 4.320 -0.000 0.000 0.234 260 K C -0.419 176.162 176.600 -0.032 0.000 1.051 260 K CA -0.167 56.094 56.287 -0.042 0.000 1.021 260 K CB 1.355 33.818 32.500 -0.062 0.000 1.474 260 K HN 0.561 nan 8.250 nan 0.000 0.474 261 T N -0.114 114.433 114.554 -0.010 0.000 2.816 261 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 261 T C -1.022 173.681 174.700 0.005 0.000 1.230 261 T CA -0.709 61.389 62.100 -0.003 0.000 1.007 261 T CB 1.254 70.125 68.868 0.006 0.000 1.289 261 T HN 0.529 nan 8.240 nan 0.000 0.508 262 D N 1.820 122.224 120.400 0.006 0.000 2.462 262 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 262 D C 0.580 176.892 176.300 0.020 0.000 1.173 262 D CA -0.426 53.579 54.000 0.009 0.000 0.831 262 D CB -0.376 40.426 40.800 0.003 0.000 1.001 262 D HN 0.318 nan 8.370 nan 0.000 0.499 263 L N 1.494 122.734 121.223 0.028 0.000 2.559 263 L HA 0.075 4.415 4.340 -0.000 0.000 0.282 263 L C 0.224 177.121 176.870 0.045 0.000 1.232 263 L CA 0.163 55.026 54.840 0.037 0.000 0.885 263 L CB 0.166 42.249 42.059 0.041 0.000 1.131 263 L HN -0.038 nan 8.230 nan 0.000 0.498 264 N N 2.165 120.892 118.700 0.045 0.000 2.454 264 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 264 N C -0.409 175.137 175.510 0.060 0.000 1.228 264 N CA 0.276 53.353 53.050 0.045 0.000 0.900 264 N CB 0.658 39.170 38.487 0.042 0.000 1.089 264 N HN 0.726 nan 8.380 nan 0.000 0.449 265 S N -0.170 115.565 115.700 0.057 0.000 2.593 265 S HA 0.851 5.321 4.470 -0.000 0.000 0.297 265 S C 0.218 174.858 174.600 0.066 0.000 1.112 265 S CA -0.753 57.492 58.200 0.074 0.000 1.043 265 S CB 2.033 65.273 63.200 0.068 0.000 1.054 265 S HN 0.578 nan 8.310 nan 0.000 0.516 266 G N 0.457 109.306 108.800 0.081 0.000 2.798 266 G HA2 0.444 4.404 3.960 -0.000 0.000 0.286 266 G HA3 0.444 4.404 3.960 -0.000 0.000 0.286 266 G C -1.279 173.676 174.900 0.092 0.000 1.389 266 G CA -1.012 44.131 45.100 0.072 0.000 0.894 266 G HN 0.697 nan 8.290 nan 0.000 0.488 267 N N -0.256 118.492 118.700 0.079 0.000 2.868 267 N HA 0.395 5.135 4.740 -0.000 0.000 0.252 267 N C -0.270 175.297 175.510 0.094 0.000 1.130 267 N CA -0.419 52.691 53.050 0.100 0.000 1.026 267 N CB -0.681 37.846 38.487 0.068 0.000 1.335 267 N HN 0.741 nan 8.380 nan 0.000 0.516 268 c N -0.366 118.297 118.600 0.105 0.000 3.291 268 c HA 0.829 5.399 4.570 -0.000 0.000 0.316 268 c C -0.688 173.429 174.090 0.046 0.000 1.391 268 c CA -1.043 55.327 56.329 0.068 0.000 1.394 268 c CB 0.888 43.433 42.510 0.057 0.000 1.744 268 c HN 0.175 nan 8.230 nan 0.000 0.461 269 V N 1.427 121.352 119.914 0.019 0.000 2.686 269 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 269 V C -0.083 176.006 176.094 -0.010 0.000 1.065 269 V CA -0.237 62.059 62.300 -0.007 0.000 0.894 269 V CB 1.404 33.216 31.823 -0.019 0.000 1.004 269 V HN 1.309 nan 8.190 nan 0.000 0.424 270 V N 2.081 121.982 119.914 -0.021 0.000 3.102 270 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 270 V C 0.462 176.516 176.094 -0.067 0.000 1.135 270 V CA -0.524 61.746 62.300 -0.050 0.000 1.022 270 V CB 1.999 33.777 31.823 -0.075 0.000 1.056 270 V HN 0.719 nan 8.190 nan 0.000 0.436 271 Q N 0.256 120.001 119.800 -0.092 0.000 2.062 271 Q HA 0.170 4.510 4.340 -0.000 0.000 0.196 271 Q C 0.720 176.629 176.000 -0.152 0.000 0.967 271 Q CA 1.589 57.335 55.803 -0.095 0.000 0.832 271 Q CB 0.433 29.111 28.738 -0.100 0.000 0.899 271 Q HN 0.791 nan 8.270 nan 0.000 0.442 272 c N 1.076 119.545 118.600 -0.219 0.000 2.369 272 c HA 0.488 5.058 4.570 -0.000 0.000 0.322 272 c C -0.968 172.860 174.090 -0.436 0.000 1.258 272 c CA -0.596 55.533 56.329 -0.333 0.000 1.487 272 c CB 0.888 43.207 42.510 -0.318 0.000 2.165 272 c HN 0.290 nan 8.230 nan 0.000 0.483 273 Q N 3.152 122.512 119.800 -0.735 0.000 2.309 273 Q HA 0.771 5.111 4.340 -0.000 0.000 0.264 273 Q C -0.042 175.383 176.000 -0.959 0.000 1.008 273 Q CA 0.026 55.315 55.803 -0.856 0.000 0.853 273 Q CB 1.805 29.884 28.738 -1.097 0.000 1.314 273 Q HN 0.907 nan 8.270 nan 0.000 0.448 274 T N -0.593 113.645 114.554 -0.527 0.000 2.864 274 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 274 T C 0.545 175.139 174.700 -0.177 0.000 1.082 274 T CA -0.393 61.524 62.100 -0.305 0.000 1.009 274 T CB 0.963 69.711 68.868 -0.201 0.000 1.234 274 T HN 0.666 nan 8.240 nan 0.000 0.526 275 E N 0.804 120.965 120.200 -0.065 0.000 2.418 275 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 275 E C 1.367 177.922 176.600 -0.075 0.000 1.026 275 E CA 0.636 57.014 56.400 -0.037 0.000 0.862 275 E CB -0.168 29.514 29.700 -0.029 0.000 0.799 275 E HN 0.751 nan 8.360 nan 0.000 0.518 276 R N 0.071 120.474 120.500 -0.161 0.000 2.265 276 R HA 0.318 4.658 4.340 -0.000 0.000 0.194 276 R C 0.709 176.775 176.300 -0.390 0.000 0.931 276 R CA 0.627 56.565 56.100 -0.269 0.000 1.032 276 R CB 0.829 30.898 30.300 -0.385 0.000 0.980 276 R HN 0.252 nan 8.270 nan 0.000 0.497 277 G N -0.853 107.765 108.800 -0.303 0.000 2.352 277 G HA2 0.291 4.251 3.960 -0.000 0.000 0.302 277 G HA3 0.291 4.251 3.960 -0.000 0.000 0.302 277 G C -1.177 173.653 174.900 -0.116 0.000 1.370 277 G CA -0.626 44.398 45.100 -0.127 0.000 0.918 277 G HN 0.178 nan 8.290 nan 0.000 0.610 278 G N -1.410 107.376 108.800 -0.024 0.000 2.552 278 G HA2 1.033 4.993 3.960 -0.000 0.000 0.324 278 G HA3 1.033 4.993 3.960 -0.000 0.000 0.324 278 G C -0.670 174.220 174.900 -0.018 0.000 1.217 278 G CA -0.002 45.047 45.100 -0.086 0.000 0.989 278 G HN 1.903 nan 8.290 nan 0.000 0.490 279 L N -2.867 118.300 121.223 -0.093 0.000 2.710 279 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 279 L C -1.584 175.181 176.870 -0.175 0.000 0.993 279 L CA -1.194 53.594 54.840 -0.087 0.000 0.877 279 L CB 1.876 43.890 42.059 -0.075 0.000 1.461 279 L HN 0.319 nan 8.230 nan 0.000 0.413 280 N N -0.355 118.230 118.700 -0.191 0.000 2.295 280 N HA 0.871 5.611 4.740 -0.000 0.000 0.293 280 N C -1.294 174.052 175.510 -0.274 0.000 1.040 280 N CA -0.291 52.651 53.050 -0.181 0.000 0.840 280 N CB 2.392 40.825 38.487 -0.089 0.000 1.468 280 N HN 0.973 nan 8.380 nan 0.000 0.478 281 T N -1.496 112.910 114.554 -0.248 0.000 2.831 281 T HA 0.354 4.704 4.350 -0.000 0.000 0.333 281 T C -0.249 174.378 174.700 -0.122 0.000 1.684 281 T CA -0.382 61.586 62.100 -0.220 0.000 1.049 281 T CB 0.428 69.022 68.868 -0.456 0.000 1.518 281 T HN 0.522 nan 8.240 nan 0.000 0.491 282 T N 0.796 115.312 114.554 -0.064 0.000 3.044 282 T HA 0.422 4.772 4.350 -0.000 0.000 0.260 282 T C 0.898 175.570 174.700 -0.047 0.000 1.019 282 T CA -0.255 61.814 62.100 -0.051 0.000 0.921 282 T CB -0.220 68.629 68.868 -0.033 0.000 1.053 282 T HN 0.461 nan 8.240 nan 0.000 0.533 283 L N 2.989 124.199 121.223 -0.021 0.000 2.461 283 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 283 L C -0.705 176.114 176.870 -0.085 0.000 1.197 283 L CA -1.710 53.124 54.840 -0.010 0.000 0.836 283 L CB 0.548 42.662 42.059 0.091 0.000 1.105 283 L HN 0.005 nan 8.230 nan 0.000 0.477 284 P HA -0.094 nan 4.420 nan 0.000 0.221 284 P C -0.068 176.887 177.300 -0.574 0.000 1.150 284 P CA 1.288 64.084 63.100 -0.506 0.000 0.800 284 P CB 0.227 31.432 31.700 -0.825 0.000 0.787 285 F N -0.588 119.392 119.950 0.049 0.000 2.631 285 F HA 0.549 5.076 4.527 0.000 0.000 0.328 285 F C 0.666 176.546 175.800 0.133 0.000 1.067 285 F CA -1.062 56.956 58.000 0.029 0.000 0.969 285 F CB 1.333 40.302 39.000 -0.051 0.000 1.332 285 F HN -0.089 nan 8.300 nan 0.000 0.490 286 H N -1.326 117.897 119.070 0.255 0.000 3.037 286 H HA 0.410 4.966 4.556 -0.000 0.000 0.355 286 H C -1.288 174.108 175.328 0.114 0.000 1.263 286 H CA -1.193 54.981 56.048 0.210 0.000 1.129 286 H CB 1.239 31.143 29.762 0.236 0.000 1.861 286 H HN 0.425 nan 8.280 nan 0.000 0.546 287 N N 1.828 120.657 118.700 0.215 0.000 2.299 287 N HA 0.058 4.798 4.740 -0.000 0.000 0.246 287 N C -0.096 175.693 175.510 0.466 0.000 1.254 287 N CA -0.010 53.112 53.050 0.120 0.000 0.879 287 N CB 0.124 38.605 38.487 -0.011 0.000 1.214 287 N HN 0.368 nan 8.380 nan 0.000 0.510 288 V N -0.409 119.895 119.914 0.649 0.000 2.323 288 V HA 0.074 4.194 4.120 -0.000 0.000 0.244 288 V C 0.930 177.183 176.094 0.264 0.000 1.041 288 V CA 1.490 64.035 62.300 0.409 0.000 1.025 288 V CB -0.444 31.548 31.823 0.281 0.000 0.656 288 V HN 0.585 nan 8.190 nan 0.000 0.451 289 S N -1.259 114.585 115.700 0.239 0.000 2.606 289 S HA 0.211 4.681 4.470 -0.000 0.000 0.290 289 S C 0.249 174.435 174.600 -0.689 0.000 1.103 289 S CA -0.300 57.765 58.200 -0.225 0.000 0.870 289 S CB 1.306 64.485 63.200 -0.034 0.000 1.077 289 S HN 0.463 nan 8.310 nan 0.000 0.448 290 K N 2.177 121.820 120.400 -1.261 0.000 2.439 290 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 290 K C 0.403 176.657 176.600 -0.576 0.000 1.041 290 K CA 1.029 56.658 56.287 -1.097 0.000 0.970 290 K CB -0.356 31.553 32.500 -0.986 0.000 0.773 290 K HN 0.689 nan 8.250 nan 0.000 0.479 291 Y N 1.609 121.804 120.300 -0.175 0.000 2.461 291 Y HA 0.282 4.832 4.550 -0.000 0.000 0.277 291 Y C 1.007 176.939 175.900 0.053 0.000 1.182 291 Y CA -0.559 57.523 58.100 -0.030 0.000 1.276 291 Y CB 0.108 38.557 38.460 -0.017 0.000 1.087 291 Y HN 0.097 nan 8.280 nan 0.000 0.519 292 A N 1.500 124.369 122.820 0.082 0.000 2.561 292 A HA 0.311 4.631 4.320 -0.000 0.000 0.234 292 A C -0.363 177.242 177.584 0.035 0.000 1.055 292 A CA 0.242 52.256 52.037 -0.039 0.000 0.756 292 A CB -0.572 18.406 19.000 -0.037 0.000 0.986 292 A HN 0.432 nan 8.150 nan 0.000 0.505 293 F N -0.801 119.044 119.950 -0.174 0.000 2.662 293 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 293 F C 0.449 176.029 175.800 -0.367 0.000 1.113 293 F CA -0.244 57.613 58.000 -0.237 0.000 0.951 293 F CB 0.834 39.671 39.000 -0.271 0.000 1.344 293 F HN 1.640 nan 8.300 nan 0.000 0.462 294 G N 1.901 110.599 108.800 -0.171 0.000 2.460 294 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.207 294 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.207 294 G C -1.668 173.207 174.900 -0.042 0.000 1.170 294 G CA -0.340 44.642 45.100 -0.197 0.000 1.151 294 G HN 1.117 nan 8.290 nan 0.000 0.575 295 N N 0.813 119.478 118.700 -0.058 0.000 2.678 295 N HA 0.575 5.315 4.740 -0.000 0.000 0.231 295 N C -0.339 175.129 175.510 -0.071 0.000 1.038 295 N CA 0.032 53.062 53.050 -0.033 0.000 0.932 295 N CB -0.098 38.375 38.487 -0.023 0.000 1.176 295 N HN 0.792 nan 8.380 nan 0.000 0.511 296 c N 2.579 121.152 118.600 -0.046 0.000 2.719 296 c HA 0.693 5.263 4.570 -0.000 0.000 0.327 296 c C -1.754 172.353 174.090 0.028 0.000 1.238 296 c CA -1.015 55.289 56.329 -0.041 0.000 1.727 296 c CB 1.237 43.731 42.510 -0.027 0.000 2.256 296 c HN 0.581 nan 8.230 nan 0.000 0.489 297 P HA 0.335 nan 4.420 nan 0.000 0.293 297 P C -1.104 176.332 177.300 0.226 0.000 1.304 297 P CA -0.684 62.488 63.100 0.120 0.000 0.767 297 P CB 0.457 32.257 31.700 0.167 0.000 1.247 298 K N 0.603 121.094 120.400 0.152 0.000 2.234 298 K HA 0.159 4.479 4.320 -0.000 0.000 0.282 298 K C -0.818 175.831 176.600 0.081 0.000 1.039 298 K CA -0.503 55.886 56.287 0.169 0.000 0.928 298 K CB 0.075 32.693 32.500 0.197 0.000 1.039 298 K HN 0.375 nan 8.250 nan 0.000 0.470 299 Y N 3.869 124.052 120.300 -0.196 0.000 2.425 299 Y HA 0.270 4.819 4.550 -0.000 0.000 0.331 299 Y C -1.001 174.762 175.900 -0.227 0.000 1.157 299 Y CA 0.103 57.899 58.100 -0.508 0.000 1.372 299 Y CB 0.794 39.031 38.460 -0.371 0.000 1.253 299 Y HN 0.229 nan 8.280 nan 0.000 0.536 300 V N 5.081 124.303 119.914 -1.152 0.000 2.733 300 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 300 V C 0.077 175.561 176.094 -1.016 0.000 1.084 300 V CA -0.578 61.209 62.300 -0.854 0.000 0.905 300 V CB 2.048 33.506 31.823 -0.609 0.000 1.010 300 V HN 0.987 nan 8.190 nan 0.000 0.424 301 G N 3.816 112.209 108.800 -0.678 0.000 3.209 301 G HA2 0.512 4.472 3.960 -0.000 0.000 0.274 301 G HA3 0.512 4.472 3.960 -0.000 0.000 0.274 301 G C -0.255 174.506 174.900 -0.231 0.000 0.850 301 G CA 0.236 45.109 45.100 -0.378 0.000 1.907 301 G HN 0.937 nan 8.290 nan 0.000 0.591 302 V N -1.900 117.872 119.914 -0.236 0.000 3.202 302 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 302 V C 0.288 176.317 176.094 -0.108 0.000 1.283 302 V CA -1.186 61.020 62.300 -0.156 0.000 1.065 302 V CB 2.028 33.740 31.823 -0.184 0.000 1.079 302 V HN 0.045 nan 8.190 nan 0.000 0.448 303 K N 0.398 120.754 120.400 -0.074 0.000 2.323 303 K HA 0.431 4.751 4.320 -0.000 0.000 0.197 303 K C 0.579 177.152 176.600 -0.044 0.000 1.043 303 K CA 1.109 57.369 56.287 -0.045 0.000 0.997 303 K CB 0.713 33.194 32.500 -0.031 0.000 0.807 303 K HN 0.831 nan 8.250 nan 0.000 0.497 304 S N -0.170 115.495 115.700 -0.059 0.000 2.558 304 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 304 S C -1.838 172.725 174.600 -0.062 0.000 1.143 304 S CA -0.750 57.423 58.200 -0.044 0.000 0.865 304 S CB 0.767 63.950 63.200 -0.029 0.000 1.102 304 S HN 0.078 nan 8.310 nan 0.000 0.454 305 L N 3.176 124.378 121.223 -0.035 0.000 2.480 305 L HA 0.451 4.791 4.340 -0.000 0.000 0.253 305 L C -0.672 176.211 176.870 0.021 0.000 1.324 305 L CA -0.574 54.243 54.840 -0.038 0.000 0.916 305 L CB 1.280 43.288 42.059 -0.085 0.000 1.160 305 L HN 0.524 nan 8.230 nan 0.000 0.503 306 K N 2.259 122.664 120.400 0.008 0.000 2.284 306 K HA 0.373 4.693 4.320 -0.000 0.000 0.287 306 K C -0.742 175.873 176.600 0.026 0.000 1.081 306 K CA -0.304 55.996 56.287 0.022 0.000 0.910 306 K CB 0.781 33.287 32.500 0.010 0.000 1.088 306 K HN 0.256 nan 8.250 nan 0.000 0.478 307 L N 4.369 125.617 121.223 0.041 0.000 2.276 307 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 307 L C -0.477 176.414 176.870 0.036 0.000 1.061 307 L CA 0.028 54.892 54.840 0.040 0.000 0.807 307 L CB 0.996 43.086 42.059 0.053 0.000 1.177 307 L HN 0.793 nan 8.230 nan 0.000 0.429 308 A N 4.531 127.368 122.820 0.029 0.000 2.477 308 A HA 0.444 4.764 4.320 -0.000 0.000 0.246 308 A C 0.587 178.195 177.584 0.040 0.000 1.078 308 A CA -0.053 52.003 52.037 0.033 0.000 0.770 308 A CB 0.536 19.549 19.000 0.021 0.000 1.011 308 A HN 0.753 nan 8.150 nan 0.000 0.494 309 V N 2.623 122.573 119.914 0.060 0.000 3.029 309 V HA 0.216 4.336 4.120 -0.000 0.000 0.230 309 V C 1.670 177.807 176.094 0.073 0.000 1.254 309 V CA 1.154 63.488 62.300 0.057 0.000 1.276 309 V CB -0.699 31.161 31.823 0.062 0.000 1.080 309 V HN 1.015 nan 8.190 nan 0.000 0.495 310 G N 0.847 109.736 108.800 0.149 0.000 2.510 310 G HA2 0.511 4.471 3.960 -0.000 0.000 0.280 310 G HA3 0.511 4.471 3.960 -0.000 0.000 0.280 310 G C -0.526 174.436 174.900 0.103 0.000 1.386 310 G CA -0.147 45.076 45.100 0.205 0.000 1.047 310 G HN 0.316 nan 8.290 nan 0.000 0.527 311 L N -2.355 118.924 121.223 0.094 0.000 2.416 311 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 311 L C 0.850 177.726 176.870 0.009 0.000 1.065 311 L CA -1.384 53.470 54.840 0.024 0.000 0.798 311 L CB 0.649 42.706 42.059 -0.003 0.000 1.267 311 L HN 0.538 nan 8.230 nan 0.000 0.467 312 R N 1.295 121.779 120.500 -0.028 0.000 2.502 312 R HA -0.007 4.333 4.340 -0.000 0.000 0.292 312 R C -0.446 175.866 176.300 0.020 0.000 0.998 312 R CA 0.032 56.121 56.100 -0.018 0.000 1.056 312 R CB -0.034 30.241 30.300 -0.042 0.000 0.939 312 R HN 0.789 nan 8.270 nan 0.000 0.411 313 N N 4.178 122.891 118.700 0.021 0.000 2.439 313 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 313 N C -1.444 174.101 175.510 0.057 0.000 1.088 313 N CA -0.265 52.808 53.050 0.038 0.000 0.940 313 N CB 0.980 39.463 38.487 -0.007 0.000 1.180 313 N HN 0.298 nan 8.380 nan 0.000 0.505 314 V N 6.095 126.079 119.914 0.117 0.000 2.328 314 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 314 V C -1.797 174.337 176.094 0.066 0.000 1.021 314 V CA -1.545 60.822 62.300 0.111 0.000 0.838 314 V CB 1.069 33.015 31.823 0.206 0.000 0.999 314 V HN 0.587 nan 8.190 nan 0.000 0.447 315 P HA 0.191 nan 4.420 nan 0.000 0.271 315 P C 0.608 177.907 177.300 -0.001 0.000 1.220 315 P CA -0.053 63.052 63.100 0.008 0.000 0.768 315 P CB 1.738 33.440 31.700 0.004 0.000 0.848 316 A N 3.685 126.493 122.820 -0.021 0.000 1.873 316 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 316 A C 1.636 179.208 177.584 -0.019 0.000 1.186 316 A CA 1.590 53.607 52.037 -0.033 0.000 0.616 316 A CB -0.995 17.974 19.000 -0.052 0.000 0.823 316 A HN 0.763 nan 8.150 nan 0.000 0.442 317 R N 0.000 120.491 120.500 -0.016 0.000 2.786 317 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 317 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 317 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535