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 3jvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLIK KXXXXRVAAH EIMIGTPAIR NLIREDKVAQ DATA SEQUENCE MYSAIQTGGS LGMQTLDMCL KGXXXXXXXS RENAREKAKI PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 D N 1.966 122.342 120.400 -0.040 0.000 2.451 2 D HA 0.178 4.818 4.640 0.000 0.000 0.259 2 D C 0.928 177.186 176.300 -0.070 0.000 1.201 2 D CA -0.457 53.517 54.000 -0.042 0.000 1.028 2 D CB 0.758 41.546 40.800 -0.019 0.000 1.095 2 D HN 0.583 nan 8.370 nan 0.000 0.539 3 I N 0.231 120.746 120.570 -0.092 0.000 2.286 3 I HA -0.219 3.951 4.170 0.000 0.000 0.248 3 I C 2.031 178.049 176.117 -0.164 0.000 1.115 3 I CA 1.674 62.865 61.300 -0.181 0.000 1.392 3 I CB -0.677 37.178 38.000 -0.242 0.000 1.065 3 I HN 0.488 nan 8.210 nan 0.000 0.418 4 T N 0.530 115.054 114.554 -0.050 0.000 2.684 4 T HA -0.203 4.148 4.350 0.000 0.000 0.267 4 T C 1.757 176.446 174.700 -0.018 0.000 1.036 4 T CA 1.964 64.066 62.100 0.004 0.000 1.148 4 T CB -0.259 68.643 68.868 0.056 0.000 0.863 4 T HN 0.487 nan 8.240 nan 0.000 0.436 5 E N 0.630 120.821 120.200 -0.015 0.000 2.058 5 E HA -0.082 4.268 4.350 0.000 0.000 0.194 5 E C 2.314 178.924 176.600 0.016 0.000 0.997 5 E CA 0.913 57.318 56.400 0.008 0.000 0.801 5 E CB -0.320 29.378 29.700 -0.003 0.000 0.746 5 E HN 0.396 nan 8.360 nan 0.000 0.450 6 L N 0.615 121.808 121.223 -0.049 0.000 2.012 6 L HA -0.248 4.092 4.340 0.000 0.000 0.210 6 L C 2.531 179.387 176.870 -0.024 0.000 1.073 6 L CA 1.106 55.915 54.840 -0.052 0.000 0.748 6 L CB -0.434 41.543 42.059 -0.136 0.000 0.891 6 L HN 0.182 nan 8.230 nan 0.000 0.431 7 L N -0.653 120.475 121.223 -0.159 0.000 2.046 7 L HA -0.196 4.144 4.340 0.000 0.000 0.208 7 L C 2.884 179.764 176.870 0.017 0.000 1.077 7 L CA 1.159 55.879 54.840 -0.201 0.000 0.747 7 L CB -0.772 40.991 42.059 -0.493 0.000 0.896 7 L HN 0.238 nan 8.230 nan 0.000 0.432 8 A N -0.045 122.801 122.820 0.044 0.000 1.892 8 A HA -0.300 4.021 4.320 0.000 0.000 0.218 8 A C 2.215 179.856 177.584 0.095 0.000 1.188 8 A CA 1.905 53.990 52.037 0.079 0.000 0.631 8 A CB -0.966 18.075 19.000 0.068 0.000 0.822 8 A HN 0.413 nan 8.150 nan 0.000 0.447 9 F N 1.551 121.495 119.950 -0.011 0.000 2.095 9 F HA -0.200 4.328 4.527 0.001 0.000 0.298 9 F C 2.614 178.420 175.800 0.011 0.000 1.104 9 F CA 2.028 60.026 58.000 -0.004 0.000 1.232 9 F CB -0.360 38.631 39.000 -0.015 0.000 0.987 9 F HN 0.229 nan 8.300 nan 0.000 0.475 10 S N 0.805 116.608 115.700 0.172 0.000 2.365 10 S HA -0.295 4.175 4.470 0.000 0.000 0.225 10 S C 2.311 176.915 174.600 0.008 0.000 1.039 10 S CA 1.323 59.579 58.200 0.092 0.000 1.033 10 S CB -1.161 62.116 63.200 0.128 0.000 0.887 10 S HN 0.572 nan 8.310 nan 0.000 0.447 11 A N 2.013 124.861 122.820 0.047 0.000 1.877 11 A HA -0.175 4.146 4.320 0.000 0.000 0.216 11 A C 2.036 179.580 177.584 -0.066 0.000 1.186 11 A CA 2.162 54.215 52.037 0.027 0.000 0.620 11 A CB -0.699 18.344 19.000 0.072 0.000 0.822 11 A HN 0.431 nan 8.150 nan 0.000 0.443 12 K N -0.326 119.998 120.400 -0.128 0.000 2.113 12 K HA -0.185 4.135 4.320 0.000 0.000 0.208 12 K C 1.617 178.065 176.600 -0.254 0.000 1.047 12 K CA 1.836 58.004 56.287 -0.198 0.000 0.928 12 K CB -0.174 32.167 32.500 -0.263 0.000 0.716 12 K HN 0.414 nan 8.250 nan 0.000 0.446 13 Q N -0.449 119.150 119.800 -0.336 0.000 2.415 13 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 13 Q C 0.646 176.578 176.000 -0.112 0.000 0.946 13 Q CA 0.841 56.488 55.803 -0.260 0.000 0.951 13 Q CB 0.217 28.773 28.738 -0.303 0.000 1.026 13 Q HN 0.568 nan 8.270 nan 0.000 0.510 14 G N 1.147 109.899 108.800 -0.080 0.000 2.305 14 G HA2 -0.283 3.678 3.960 0.000 0.000 0.287 14 G HA3 -0.283 3.678 3.960 0.000 0.000 0.287 14 G C 0.241 175.138 174.900 -0.005 0.000 1.036 14 G CA 0.356 45.435 45.100 -0.035 0.000 0.887 14 G HN 0.561 nan 8.290 nan 0.000 0.505 15 A N -0.167 122.662 122.820 0.015 0.000 2.354 15 A HA 0.767 5.088 4.320 0.000 0.000 0.269 15 A C 1.576 179.205 177.584 0.075 0.000 1.109 15 A CA 0.872 52.944 52.037 0.057 0.000 0.800 15 A CB 0.605 19.658 19.000 0.089 0.000 1.045 15 A HN 1.557 nan 8.150 nan 0.000 0.489 16 S N 1.087 116.832 115.700 0.075 0.000 2.414 16 S HA 0.046 4.517 4.470 0.000 0.000 0.227 16 S C 0.222 174.890 174.600 0.114 0.000 1.022 16 S CA 0.791 59.033 58.200 0.071 0.000 0.958 16 S CB -0.110 63.122 63.200 0.053 0.000 0.797 16 S HN 0.717 nan 8.310 nan 0.000 0.493 17 D N 0.519 121.000 120.400 0.136 0.000 2.732 17 D HA 0.500 5.141 4.640 0.000 0.000 0.229 17 D C -1.700 174.688 176.300 0.146 0.000 1.152 17 D CA -0.540 53.537 54.000 0.130 0.000 0.854 17 D CB 2.391 43.246 40.800 0.092 0.000 1.590 17 D HN 0.179 nan 8.370 nan 0.000 0.468 18 L N 1.684 122.974 121.223 0.111 0.000 2.341 18 L HA 0.348 4.688 4.340 0.000 0.000 0.278 18 L C -1.167 175.733 176.870 0.050 0.000 1.005 18 L CA -0.283 54.623 54.840 0.110 0.000 0.818 18 L CB 1.423 43.498 42.059 0.027 0.000 1.259 18 L HN 0.341 nan 8.230 nan 0.000 0.418 19 H N 6.089 125.253 119.070 0.156 0.000 2.466 19 H HA 0.494 5.050 4.556 0.000 0.000 0.338 19 H C -1.034 174.381 175.328 0.146 0.000 1.091 19 H CA -0.549 55.601 56.048 0.170 0.000 1.207 19 H CB 1.881 31.725 29.762 0.137 0.000 1.466 19 H HN 0.534 nan 8.280 nan 0.000 0.493 20 L N 1.825 123.202 121.223 0.256 0.000 2.329 20 L HA 0.395 4.735 4.340 0.000 0.000 0.279 20 L C 0.212 177.165 176.870 0.139 0.000 1.014 20 L CA -0.532 54.406 54.840 0.163 0.000 0.814 20 L CB 1.924 44.056 42.059 0.122 0.000 1.257 20 L HN 0.401 nan 8.230 nan 0.000 0.424 21 S N 1.869 117.625 115.700 0.094 0.000 2.689 21 S HA 0.610 5.080 4.470 0.000 0.000 0.274 21 S C -0.377 174.247 174.600 0.040 0.000 1.176 21 S CA -0.542 57.692 58.200 0.057 0.000 1.014 21 S CB 1.340 64.607 63.200 0.112 0.000 1.071 21 S HN 0.749 nan 8.310 nan 0.000 0.478 22 A N 2.777 125.612 122.820 0.024 0.000 2.598 22 A HA 0.441 4.761 4.320 0.000 0.000 0.239 22 A C 1.558 179.168 177.584 0.043 0.000 1.032 22 A CA 1.035 53.106 52.037 0.057 0.000 0.760 22 A CB -1.026 18.026 19.000 0.087 0.000 0.946 22 A HN 2.378 nan 8.150 nan 0.000 0.512 23 G N 0.787 109.615 108.800 0.046 0.000 2.157 23 G HA2 -0.155 3.805 3.960 0.000 0.000 0.239 23 G HA3 -0.155 3.805 3.960 0.000 0.000 0.239 23 G C -0.138 174.779 174.900 0.027 0.000 0.982 23 G CA 0.379 45.499 45.100 0.033 0.000 0.650 23 G HN 1.064 nan 8.290 nan 0.000 0.527 24 L N 0.646 121.887 121.223 0.031 0.000 2.376 24 L HA 0.626 4.966 4.340 0.000 0.000 0.258 24 L C -2.146 174.739 176.870 0.024 0.000 1.013 24 L CA -2.601 52.255 54.840 0.027 0.000 0.822 24 L CB 2.827 44.907 42.059 0.035 0.000 1.388 24 L HN -0.110 nan 8.230 nan 0.000 0.413 25 P HA 0.244 nan 4.420 nan 0.000 0.274 25 P C -2.756 174.556 177.300 0.020 0.000 1.256 25 P CA -1.679 61.424 63.100 0.005 0.000 0.795 25 P CB -0.313 31.383 31.700 -0.006 0.000 1.038 26 P HA 0.204 nan 4.420 nan 0.000 0.269 26 P C -0.332 177.003 177.300 0.058 0.000 1.209 26 P CA 0.743 63.863 63.100 0.033 0.000 0.776 26 P CB 0.210 31.904 31.700 -0.010 0.000 0.876 27 M N 2.541 122.209 119.600 0.113 0.000 2.572 27 M HA 0.581 5.062 4.480 0.000 0.000 0.299 27 M C -0.265 176.148 176.300 0.188 0.000 1.205 27 M CA -0.792 54.584 55.300 0.126 0.000 0.876 27 M CB 2.189 34.848 32.600 0.099 0.000 1.728 27 M HN 0.210 nan 8.290 nan 0.000 0.458 28 I N -1.237 119.436 120.570 0.171 0.000 2.647 28 I HA 0.675 4.845 4.170 0.000 0.000 0.295 28 I C -0.939 175.278 176.117 0.166 0.000 1.078 28 I CA -0.946 60.469 61.300 0.191 0.000 1.048 28 I CB 2.178 40.284 38.000 0.175 0.000 1.239 28 I HN 0.720 nan 8.210 nan 0.000 0.421 29 R N 4.096 124.705 120.500 0.182 0.000 2.265 29 R HA 0.737 5.078 4.340 0.000 0.000 0.319 29 R C -1.622 174.734 176.300 0.093 0.000 1.006 29 R CA -0.447 55.731 56.100 0.131 0.000 0.880 29 R CB 1.513 31.904 30.300 0.152 0.000 1.077 29 R HN 0.689 nan 8.270 nan 0.000 0.454 30 V N 4.312 124.265 119.914 0.066 0.000 2.588 30 V HA 0.146 4.267 4.120 0.000 0.000 0.304 30 V C -0.463 175.651 176.094 0.034 0.000 1.042 30 V CA -0.840 61.487 62.300 0.045 0.000 0.877 30 V CB 1.876 33.721 31.823 0.037 0.000 0.996 30 V HN 0.910 nan 8.190 nan 0.000 0.425 31 D N 3.959 124.374 120.400 0.026 0.000 2.713 31 D HA -0.208 4.432 4.640 0.000 0.000 0.231 31 D C 1.335 177.648 176.300 0.022 0.000 1.173 31 D CA 1.984 55.996 54.000 0.020 0.000 0.628 31 D CB -1.032 39.776 40.800 0.014 0.000 1.033 31 D HN 1.434 nan 8.370 nan 0.000 0.419 32 G N -0.980 107.837 108.800 0.029 0.000 2.317 32 G HA2 -0.274 3.687 3.960 0.000 0.000 0.227 32 G HA3 -0.274 3.687 3.960 0.000 0.000 0.227 32 G C -0.127 174.790 174.900 0.029 0.000 1.042 32 G CA 0.161 45.278 45.100 0.028 0.000 0.623 32 G HN 0.431 nan 8.290 nan 0.000 0.509 33 D N 1.067 121.484 120.400 0.028 0.000 2.210 33 D HA 0.534 5.174 4.640 0.000 0.000 0.249 33 D C 0.468 176.788 176.300 0.033 0.000 1.078 33 D CA -0.210 53.804 54.000 0.024 0.000 0.875 33 D CB 2.089 42.901 40.800 0.020 0.000 1.175 33 D HN 0.233 nan 8.370 nan 0.000 0.440 34 V N 3.225 123.150 119.914 0.019 0.000 2.498 34 V HA 0.388 4.508 4.120 0.000 0.000 0.279 34 V C 0.584 176.693 176.094 0.024 0.000 1.048 34 V CA -0.263 62.048 62.300 0.018 0.000 0.967 34 V CB 0.695 32.486 31.823 -0.054 0.000 0.988 34 V HN 0.367 nan 8.190 nan 0.000 0.473 35 R N 2.989 123.518 120.500 0.049 0.000 2.808 35 R HA 0.641 4.981 4.340 0.000 0.000 0.272 35 R C -0.875 175.462 176.300 0.061 0.000 0.995 35 R CA -1.063 55.067 56.100 0.050 0.000 0.917 35 R CB 2.359 32.697 30.300 0.062 0.000 1.217 35 R HN 0.608 nan 8.270 nan 0.000 0.471 36 R N 1.161 121.689 120.500 0.048 0.000 2.357 36 R HA 0.347 4.688 4.340 0.000 0.000 0.296 36 R C -0.049 176.280 176.300 0.048 0.000 1.052 36 R CA -0.315 55.810 56.100 0.042 0.000 0.988 36 R CB 0.621 30.936 30.300 0.023 0.000 1.025 36 R HN 0.397 nan 8.270 nan 0.000 0.469 37 I N 1.930 122.519 120.570 0.031 0.000 2.638 37 I HA -0.036 4.134 4.170 0.000 0.000 0.286 37 I C 0.744 176.827 176.117 -0.057 0.000 1.088 37 I CA -0.277 61.013 61.300 -0.018 0.000 1.397 37 I CB 0.651 38.571 38.000 -0.134 0.000 1.414 37 I HN 0.529 nan 8.210 nan 0.000 0.566 38 N N 6.992 125.652 118.700 -0.067 0.000 2.892 38 N HA 0.258 4.998 4.740 0.000 0.000 0.300 38 N C -1.198 174.259 175.510 -0.088 0.000 1.211 38 N CA 0.471 53.488 53.050 -0.055 0.000 1.158 38 N CB -0.485 37.984 38.487 -0.029 0.000 1.455 38 N HN 0.412 nan 8.380 nan 0.000 0.524 39 L N 1.465 122.641 121.223 -0.079 0.000 2.409 39 L HA 0.591 4.932 4.340 0.000 0.000 0.255 39 L C -2.098 174.743 176.870 -0.049 0.000 1.027 39 L CA -2.179 52.613 54.840 -0.080 0.000 0.834 39 L CB 2.159 44.150 42.059 -0.113 0.000 1.426 39 L HN 0.178 nan 8.230 nan 0.000 0.411 40 P HA 0.159 nan 4.420 nan 0.000 0.270 40 P C -2.574 174.714 177.300 -0.020 0.000 1.223 40 P CA -0.846 62.239 63.100 -0.026 0.000 0.785 40 P CB -0.239 31.446 31.700 -0.025 0.000 0.923 41 P HA 0.097 nan 4.420 nan 0.000 0.269 41 P C -0.665 176.635 177.300 0.000 0.000 1.209 41 P CA 0.462 63.562 63.100 -0.001 0.000 0.776 41 P CB 0.350 32.053 31.700 0.005 0.000 0.876 42 L N 2.966 124.194 121.223 0.008 0.000 2.282 42 L HA 0.292 4.633 4.340 0.000 0.000 0.288 42 L C 0.849 177.735 176.870 0.027 0.000 1.033 42 L CA -0.714 54.132 54.840 0.010 0.000 0.807 42 L CB 0.920 42.985 42.059 0.010 0.000 1.209 42 L HN 0.270 nan 8.230 nan 0.000 0.423 43 E N 0.769 120.985 120.200 0.027 0.000 2.314 43 E HA 0.029 4.379 4.350 0.000 0.000 0.262 43 E C 0.547 177.198 176.600 0.085 0.000 1.093 43 E CA -0.373 56.058 56.400 0.053 0.000 0.908 43 E CB 0.919 30.643 29.700 0.039 0.000 1.091 43 E HN 0.463 nan 8.360 nan 0.000 0.425 44 H N 2.591 121.673 119.070 0.020 0.000 2.330 44 H HA -0.207 4.349 4.556 0.000 0.000 0.290 44 H C 1.325 176.697 175.328 0.073 0.000 1.111 44 H CA 2.446 58.520 56.048 0.042 0.000 1.226 44 H CB 0.346 30.133 29.762 0.042 0.000 1.355 44 H HN 0.208 nan 8.280 nan 0.000 0.485 45 K N 0.329 120.618 120.400 -0.186 0.000 2.063 45 K HA -0.155 4.165 4.320 0.000 0.000 0.208 45 K C 2.406 178.920 176.600 -0.143 0.000 1.048 45 K CA 1.803 57.933 56.287 -0.261 0.000 0.928 45 K CB -0.341 32.070 32.500 -0.147 0.000 0.713 45 K HN 0.621 nan 8.250 nan 0.000 0.442 46 Q N 0.258 120.020 119.800 -0.064 0.000 2.049 46 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 46 Q C 2.274 178.272 176.000 -0.003 0.000 0.971 46 Q CA 1.030 56.814 55.803 -0.033 0.000 0.833 46 Q CB -0.171 28.554 28.738 -0.020 0.000 0.896 46 Q HN -0.010 nan 8.270 nan 0.000 0.434 47 V N 0.935 120.861 119.914 0.019 0.000 2.287 47 V HA -0.308 3.813 4.120 0.000 0.000 0.248 47 V C 2.329 178.464 176.094 0.068 0.000 1.053 47 V CA 2.131 64.455 62.300 0.041 0.000 1.027 47 V CB -0.767 31.091 31.823 0.058 0.000 0.646 47 V HN 0.499 nan 8.190 nan 0.000 0.447 48 H N 0.740 119.773 119.070 -0.062 0.000 2.319 48 H HA -0.148 4.409 4.556 0.000 0.000 0.299 48 H C 2.275 177.598 175.328 -0.008 0.000 1.092 48 H CA 2.117 58.141 56.048 -0.039 0.000 1.302 48 H CB -0.352 29.296 29.762 -0.190 0.000 1.373 48 H HN 0.372 nan 8.280 nan 0.000 0.497 49 A N 1.307 124.203 122.820 0.127 0.000 1.865 49 A HA -0.151 4.169 4.320 0.000 0.000 0.217 49 A C 2.993 180.653 177.584 0.126 0.000 1.191 49 A CA 1.671 53.750 52.037 0.070 0.000 0.623 49 A CB -1.139 17.837 19.000 -0.041 0.000 0.826 49 A HN 0.445 nan 8.150 nan 0.000 0.444 50 L N -0.750 120.512 121.223 0.064 0.000 2.051 50 L HA -0.267 4.074 4.340 0.000 0.000 0.214 50 L C 2.539 179.434 176.870 0.041 0.000 1.076 50 L CA 1.740 56.600 54.840 0.034 0.000 0.758 50 L CB -0.601 41.460 42.059 0.002 0.000 0.890 50 L HN 0.430 nan 8.230 nan 0.000 0.433 51 I N -1.846 118.754 120.570 0.050 0.000 2.233 51 I HA -0.311 3.860 4.170 0.000 0.000 0.243 51 I C 2.535 178.651 176.117 -0.001 0.000 1.093 51 I CA 1.118 62.409 61.300 -0.014 0.000 1.380 51 I CB -0.422 37.477 38.000 -0.167 0.000 1.067 51 I HN 0.158 nan 8.210 nan 0.000 0.413 52 Y N 2.255 122.555 120.300 0.001 0.000 2.193 52 Y HA -0.344 4.206 4.550 0.000 0.000 0.285 52 Y C 2.049 177.937 175.900 -0.020 0.000 1.166 52 Y CA 1.865 59.986 58.100 0.035 0.000 1.181 52 Y CB -0.394 38.151 38.460 0.142 0.000 0.976 52 Y HN 0.216 nan 8.280 nan 0.000 0.520 53 D N 0.280 120.786 120.400 0.177 0.000 2.117 53 D HA -0.185 4.455 4.640 0.000 0.000 0.197 53 D C 2.325 178.579 176.300 -0.076 0.000 0.987 53 D CA 1.855 55.903 54.000 0.081 0.000 0.829 53 D CB -0.361 40.502 40.800 0.104 0.000 0.961 53 D HN 0.475 nan 8.370 nan 0.000 0.460 54 I N 0.223 120.722 120.570 -0.119 0.000 2.315 54 I HA -0.146 4.024 4.170 0.000 0.000 0.248 54 I C 1.165 177.160 176.117 -0.203 0.000 1.117 54 I CA 0.300 61.488 61.300 -0.187 0.000 1.404 54 I CB -0.063 37.703 38.000 -0.389 0.000 1.071 54 I HN -0.052 nan 8.210 nan 0.000 0.419 55 M N 1.676 121.088 119.600 -0.313 0.000 2.252 55 M HA -0.037 4.443 4.480 0.000 0.000 0.329 55 M C 0.371 176.456 176.300 -0.359 0.000 1.101 55 M CA 0.131 55.148 55.300 -0.472 0.000 1.117 55 M CB 0.140 32.436 32.600 -0.506 0.000 1.563 55 M HN 0.219 nan 8.290 nan 0.000 0.445 56 N N 0.946 119.452 118.700 -0.324 0.000 2.413 56 N HA 0.141 4.881 4.740 0.000 0.000 0.266 56 N C -0.140 175.247 175.510 -0.204 0.000 1.238 56 N CA -0.492 52.433 53.050 -0.209 0.000 0.972 56 N CB 0.421 38.831 38.487 -0.128 0.000 1.210 56 N HN 0.452 nan 8.380 nan 0.000 0.547 57 D N -0.424 119.897 120.400 -0.133 0.000 2.123 57 D HA -0.186 4.454 4.640 0.000 0.000 0.196 57 D C 1.373 177.635 176.300 -0.063 0.000 0.992 57 D CA 1.373 55.318 54.000 -0.092 0.000 0.833 57 D CB -0.080 40.692 40.800 -0.046 0.000 0.954 57 D HN 0.705 nan 8.370 nan 0.000 0.455 58 K N 0.568 120.932 120.400 -0.059 0.000 2.026 58 K HA -0.177 4.143 4.320 0.000 0.000 0.208 58 K C 2.080 178.648 176.600 -0.054 0.000 1.048 58 K CA 1.155 57.422 56.287 -0.034 0.000 0.929 58 K CB 0.016 32.501 32.500 -0.025 0.000 0.713 58 K HN 0.099 nan 8.250 nan 0.000 0.439 59 Q N 0.121 119.836 119.800 -0.143 0.000 2.096 59 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 59 Q C 2.223 178.160 176.000 -0.104 0.000 0.982 59 Q CA 1.835 57.507 55.803 -0.219 0.000 0.850 59 Q CB -0.100 28.311 28.738 -0.546 0.000 0.901 59 Q HN 0.278 nan 8.270 nan 0.000 0.422 60 R N 0.649 121.085 120.500 -0.106 0.000 2.083 60 R HA -0.145 4.195 4.340 0.000 0.000 0.237 60 R C 2.197 178.572 176.300 0.125 0.000 1.137 60 R CA 1.560 57.676 56.100 0.027 0.000 0.951 60 R CB -0.107 30.171 30.300 -0.037 0.000 0.851 60 R HN 0.144 nan 8.270 nan 0.000 0.434 61 K N 0.271 120.717 120.400 0.075 0.000 2.001 61 K HA -0.122 4.198 4.320 0.000 0.000 0.208 61 K C 1.751 178.446 176.600 0.158 0.000 1.048 61 K CA 1.586 57.932 56.287 0.099 0.000 0.932 61 K CB -0.108 32.436 32.500 0.074 0.000 0.715 61 K HN 0.113 nan 8.250 nan 0.000 0.437 62 D N 0.597 121.100 120.400 0.171 0.000 2.127 62 D HA -0.223 4.417 4.640 0.000 0.000 0.190 62 D C 1.717 178.203 176.300 0.309 0.000 1.000 62 D CA 1.269 55.426 54.000 0.262 0.000 0.839 62 D CB -0.436 40.410 40.800 0.076 0.000 0.955 62 D HN 0.123 nan 8.370 nan 0.000 0.446 63 F N 1.389 121.386 119.950 0.078 0.000 2.095 63 F HA -0.199 4.329 4.527 0.001 0.000 0.298 63 F C 2.509 178.361 175.800 0.087 0.000 1.104 63 F CA 1.773 59.815 58.000 0.068 0.000 1.232 63 F CB 0.059 39.060 39.000 0.002 0.000 0.987 63 F HN -0.092 nan 8.300 nan 0.000 0.475 64 E N 0.059 120.255 120.200 -0.005 0.000 2.077 64 E HA -0.297 4.054 4.350 0.000 0.000 0.193 64 E C 2.097 178.626 176.600 -0.119 0.000 0.989 64 E CA 1.694 58.032 56.400 -0.103 0.000 0.800 64 E CB -0.196 29.540 29.700 0.060 0.000 0.746 64 E HN 0.774 nan 8.360 nan 0.000 0.452 65 E N -1.033 119.139 120.200 -0.047 0.000 2.140 65 E HA -0.092 4.258 4.350 0.000 0.000 0.191 65 E C 1.547 177.994 176.600 -0.256 0.000 0.973 65 E CA 0.454 56.762 56.400 -0.154 0.000 0.829 65 E CB -0.298 29.291 29.700 -0.186 0.000 0.781 65 E HN 0.246 nan 8.360 nan 0.000 0.466 66 F N 0.909 120.822 119.950 -0.063 0.000 2.789 66 F HA 0.319 4.846 4.527 0.001 0.000 0.300 66 F C 0.935 176.686 175.800 -0.082 0.000 1.132 66 F CA 0.495 58.467 58.000 -0.047 0.000 1.404 66 F CB 0.299 39.294 39.000 -0.008 0.000 1.114 66 F HN -0.037 nan 8.300 nan 0.000 0.584 67 L N -0.695 120.491 121.223 -0.062 0.000 5.060 67 L HA -0.289 4.052 4.340 0.000 0.000 0.408 67 L C -0.041 176.763 176.870 -0.110 0.000 0.917 67 L CA 1.109 55.816 54.840 -0.221 0.000 1.627 67 L CB -2.114 39.889 42.059 -0.094 0.000 1.732 67 L HN 0.398 nan 8.230 nan 0.000 0.611 68 E N -1.249 119.036 120.200 0.141 0.000 2.388 68 E HA 0.725 5.076 4.350 0.000 0.000 0.280 68 E C -0.691 176.108 176.600 0.331 0.000 1.019 68 E CA -0.248 56.374 56.400 0.370 0.000 0.806 68 E CB 2.903 32.770 29.700 0.280 0.000 1.246 68 E HN -0.032 nan 8.360 nan 0.000 0.443 69 T N -0.085 114.663 114.554 0.324 0.000 2.749 69 T HA 0.295 4.645 4.350 0.000 0.000 0.310 69 T C -2.005 172.778 174.700 0.138 0.000 1.496 69 T CA -0.628 61.567 62.100 0.158 0.000 1.006 69 T CB 1.809 70.764 68.868 0.146 0.000 1.457 69 T HN 0.518 nan 8.240 nan 0.000 0.497 70 D N 1.073 121.519 120.400 0.077 0.000 2.619 70 D HA 0.727 5.367 4.640 0.000 0.000 0.241 70 D C -0.940 175.487 176.300 0.212 0.000 1.087 70 D CA -0.084 53.957 54.000 0.069 0.000 0.851 70 D CB 2.046 42.838 40.800 -0.013 0.000 1.474 70 D HN 0.545 nan 8.370 nan 0.000 0.478 71 F N -1.462 118.450 119.950 -0.064 0.000 2.807 71 F HA 0.432 4.960 4.527 0.001 0.000 0.316 71 F C -0.974 174.845 175.800 0.033 0.000 1.162 71 F CA -1.107 56.885 58.000 -0.014 0.000 0.910 71 F CB 0.872 39.858 39.000 -0.023 0.000 1.314 71 F HN 0.167 nan 8.300 nan 0.000 0.454 72 S N 1.172 116.953 115.700 0.135 0.000 2.617 72 S HA 0.831 5.302 4.470 0.000 0.000 0.283 72 S C -1.313 173.455 174.600 0.280 0.000 1.189 72 S CA -0.466 57.784 58.200 0.083 0.000 1.036 72 S CB 2.039 65.295 63.200 0.094 0.000 1.014 72 S HN 1.038 nan 8.310 nan 0.000 0.522 73 F N 0.504 120.506 119.950 0.087 0.000 2.608 73 F HA 0.630 5.157 4.527 0.001 0.000 0.309 73 F C -0.969 174.970 175.800 0.231 0.000 1.103 73 F CA -0.872 57.249 58.000 0.201 0.000 0.954 73 F CB 1.869 41.009 39.000 0.233 0.000 1.267 73 F HN 0.889 nan 8.300 nan 0.000 0.444 74 E N 4.074 123.841 120.200 -0.722 0.000 2.248 74 E HA 0.638 4.988 4.350 0.000 0.000 0.267 74 E C -1.967 174.187 176.600 -0.743 0.000 0.877 74 E CA -0.854 55.242 56.400 -0.506 0.000 0.759 74 E CB 2.098 31.665 29.700 -0.223 0.000 1.182 74 E HN 0.511 nan 8.360 nan 0.000 0.418 75 V N 5.980 125.696 119.914 -0.330 0.000 2.275 75 V HA 0.296 4.416 4.120 0.000 0.000 0.272 75 V C -2.249 173.795 176.094 -0.084 0.000 1.028 75 V CA -1.921 60.271 62.300 -0.180 0.000 0.810 75 V CB 0.716 32.548 31.823 0.014 0.000 1.043 75 V HN 0.725 nan 8.190 nan 0.000 0.453 76 P HA 0.089 nan 4.420 nan 0.000 0.259 76 P C 1.150 178.431 177.300 -0.031 0.000 1.163 76 P CA 1.663 64.731 63.100 -0.053 0.000 0.760 76 P CB 0.430 32.108 31.700 -0.037 0.000 0.762 77 G N 1.287 110.067 108.800 -0.033 0.000 2.179 77 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 77 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 77 G C 0.658 175.545 174.900 -0.021 0.000 0.977 77 G CA 0.345 45.431 45.100 -0.024 0.000 0.641 77 G HN 0.428 nan 8.290 nan 0.000 0.533 78 V N -0.769 119.134 119.914 -0.017 0.000 3.097 78 V HA 0.836 4.956 4.120 0.000 0.000 0.223 78 V C 1.118 177.186 176.094 -0.044 0.000 1.199 78 V CA 1.775 64.075 62.300 0.000 0.000 1.260 78 V CB 0.348 32.208 31.823 0.061 0.000 1.155 78 V HN 1.809 nan 8.190 nan 0.000 0.509 79 A N -0.464 122.321 122.820 -0.059 0.000 2.515 79 A HA 0.716 5.036 4.320 0.000 0.000 0.292 79 A C -1.339 176.087 177.584 -0.263 0.000 1.065 79 A CA -0.714 51.178 52.037 -0.242 0.000 0.641 79 A CB 1.025 19.741 19.000 -0.472 0.000 1.306 79 A HN 0.209 nan 8.150 nan 0.000 0.441 80 R N -0.573 119.691 120.500 -0.393 0.000 2.604 80 R HA 0.745 5.085 4.340 0.000 0.000 0.287 80 R C -1.712 174.326 176.300 -0.437 0.000 0.970 80 R CA -0.250 55.700 56.100 -0.251 0.000 0.946 80 R CB 1.270 31.467 30.300 -0.173 0.000 1.127 80 R HN 0.526 nan 8.270 nan 0.000 0.473 81 F N 0.374 120.327 119.950 0.005 0.000 2.551 81 F HA 0.411 4.939 4.527 0.001 0.000 0.316 81 F C 0.447 176.230 175.800 -0.028 0.000 1.089 81 F CA -0.962 57.069 58.000 0.052 0.000 0.915 81 F CB 1.752 40.905 39.000 0.254 0.000 1.186 81 F HN 0.169 nan 8.300 nan 0.000 0.456 82 R N 2.706 123.251 120.500 0.076 0.000 2.267 82 R HA 0.570 4.910 4.340 0.000 0.000 0.319 82 R C -1.538 174.645 176.300 -0.194 0.000 1.067 82 R CA -0.164 55.900 56.100 -0.060 0.000 0.936 82 R CB 0.570 30.838 30.300 -0.053 0.000 1.006 82 R HN 0.561 nan 8.270 nan 0.000 0.452 83 V N 5.170 124.811 119.914 -0.455 0.000 2.513 83 V HA 0.350 4.470 4.120 0.000 0.000 0.299 83 V C -0.092 175.653 176.094 -0.581 0.000 1.035 83 V CA -0.940 60.867 62.300 -0.821 0.000 0.889 83 V CB 1.666 32.559 31.823 -1.550 0.000 0.988 83 V HN 0.787 nan 8.190 nan 0.000 0.440 84 N N 2.379 120.825 118.700 -0.424 0.000 2.258 84 N HA 0.736 5.476 4.740 0.000 0.000 0.299 84 N C -1.078 174.406 175.510 -0.044 0.000 1.047 84 N CA -0.223 52.728 53.050 -0.165 0.000 0.814 84 N CB 2.548 40.970 38.487 -0.109 0.000 1.413 84 N HN 0.847 nan 8.380 nan 0.000 0.478 85 A N 2.634 125.506 122.820 0.087 0.000 2.374 85 A HA 0.849 5.169 4.320 0.000 0.000 0.317 85 A C -1.198 176.662 177.584 0.459 0.000 1.094 85 A CA -0.570 51.516 52.037 0.082 0.000 0.765 85 A CB 0.622 19.363 19.000 -0.432 0.000 1.268 85 A HN 0.697 nan 8.150 nan 0.000 0.438 86 F N -0.368 119.734 119.950 0.253 0.000 2.817 86 F HA 0.623 5.150 4.527 0.000 0.000 0.317 86 F C -1.105 174.859 175.800 0.274 0.000 1.168 86 F CA -1.204 56.978 58.000 0.303 0.000 0.911 86 F CB 1.135 40.217 39.000 0.137 0.000 1.337 86 F HN 0.449 nan 8.300 nan 0.000 0.464 87 N N 0.734 119.521 118.700 0.145 0.000 2.292 87 N HA 0.611 5.351 4.740 0.000 0.000 0.303 87 N C -1.666 173.886 175.510 0.070 0.000 1.140 87 N CA -0.536 52.501 53.050 -0.022 0.000 0.788 87 N CB 2.385 40.855 38.487 -0.028 0.000 1.361 87 N HN 0.740 nan 8.380 nan 0.000 0.489 88 Q N -0.555 119.239 119.800 -0.011 0.000 2.707 88 Q HA 0.346 4.686 4.340 0.000 0.000 0.307 88 Q C -0.031 175.968 176.000 -0.002 0.000 0.934 88 Q CA -0.749 55.091 55.803 0.062 0.000 0.753 88 Q CB 0.186 29.022 28.738 0.163 0.000 1.478 88 Q HN 0.321 nan 8.270 nan 0.000 0.458 89 N N -0.201 118.510 118.700 0.017 0.000 2.132 89 N HA -0.188 4.553 4.740 0.000 0.000 0.191 89 N C 0.996 176.486 175.510 -0.032 0.000 1.015 89 N CA 1.922 54.968 53.050 -0.007 0.000 0.864 89 N CB 0.116 38.608 38.487 0.008 0.000 1.006 89 N HN 0.528 nan 8.380 nan 0.000 0.430 90 R N -1.306 119.176 120.500 -0.029 0.000 2.297 90 R HA 0.248 4.588 4.340 0.000 0.000 0.197 90 R C 0.805 177.045 176.300 -0.101 0.000 0.943 90 R CA 0.461 56.537 56.100 -0.040 0.000 1.038 90 R CB 0.393 30.689 30.300 -0.006 0.000 0.957 90 R HN 0.307 nan 8.270 nan 0.000 0.484 91 G N -0.223 108.482 108.800 -0.158 0.000 2.217 91 G HA2 0.051 4.011 3.960 0.000 0.000 0.173 91 G HA3 0.051 4.011 3.960 0.000 0.000 0.173 91 G C -1.300 173.488 174.900 -0.185 0.000 1.324 91 G CA -0.448 44.452 45.100 -0.333 0.000 1.225 91 G HN 0.256 nan 8.290 nan 0.000 0.494 92 A N -0.486 122.328 122.820 -0.009 0.000 2.287 92 A HA 0.926 5.247 4.320 0.000 0.000 0.273 92 A C 0.715 178.151 177.584 -0.247 0.000 1.091 92 A CA 1.018 53.041 52.037 -0.024 0.000 0.817 92 A CB 0.901 19.998 19.000 0.163 0.000 1.069 92 A HN 2.487 nan 8.150 nan 0.000 0.492 93 G N -1.865 106.587 108.800 -0.581 0.000 2.677 93 G HA2 0.783 4.743 3.960 0.000 0.000 0.291 93 G HA3 0.783 4.743 3.960 0.000 0.000 0.291 93 G C -1.004 173.553 174.900 -0.571 0.000 1.435 93 G CA 0.167 44.828 45.100 -0.732 0.000 0.826 93 G HN 1.894 nan 8.290 nan 0.000 0.491 94 A N -0.818 121.988 122.820 -0.024 0.000 2.606 94 A HA 0.837 5.157 4.320 0.000 0.000 0.293 94 A C -1.553 176.137 177.584 0.178 0.000 1.082 94 A CA -0.567 51.553 52.037 0.138 0.000 0.685 94 A CB 1.792 20.740 19.000 -0.087 0.000 1.284 94 A HN 1.627 nan 8.150 nan 0.000 0.408 95 V N 0.695 120.572 119.914 -0.062 0.000 2.531 95 V HA 0.529 4.649 4.120 0.000 0.000 0.301 95 V C -1.351 174.523 176.094 -0.366 0.000 1.034 95 V CA -0.217 61.963 62.300 -0.200 0.000 0.865 95 V CB 1.183 32.872 31.823 -0.222 0.000 0.995 95 V HN 0.680 nan 8.190 nan 0.000 0.424 96 F N 3.940 123.787 119.950 -0.172 0.000 2.332 96 F HA 0.632 5.160 4.527 0.000 0.000 0.368 96 F C 0.423 176.261 175.800 0.063 0.000 1.110 96 F CA -0.527 57.428 58.000 -0.076 0.000 1.087 96 F CB 1.412 40.295 39.000 -0.195 0.000 1.235 96 F HN 0.426 nan 8.300 nan 0.000 0.470 97 R N 2.310 122.931 120.500 0.202 0.000 2.207 97 R HA 0.268 4.608 4.340 0.000 0.000 0.334 97 R C -0.135 176.278 176.300 0.187 0.000 1.013 97 R CA -0.229 55.967 56.100 0.159 0.000 0.858 97 R CB 0.843 31.159 30.300 0.026 0.000 1.094 97 R HN 0.559 nan 8.270 nan 0.000 0.457 98 T N 4.608 119.236 114.554 0.123 0.000 2.940 98 T HA 0.226 4.576 4.350 0.000 0.000 0.309 98 T C 0.182 174.706 174.700 -0.293 0.000 1.056 98 T CA 0.086 61.998 62.100 -0.313 0.000 1.137 98 T CB 0.026 68.747 68.868 -0.246 0.000 0.976 98 T HN 0.527 nan 8.240 nan 0.000 0.547 99 I N 7.793 128.103 120.570 -0.433 0.000 2.362 99 I HA 0.330 4.500 4.170 0.000 0.000 0.289 99 I C -1.770 174.102 176.117 -0.408 0.000 0.994 99 I CA -2.434 58.649 61.300 -0.362 0.000 1.158 99 I CB 2.004 39.810 38.000 -0.324 0.000 1.315 99 I HN 0.530 nan 8.210 nan 0.000 0.451 100 P HA 0.068 nan 4.420 nan 0.000 0.267 100 P C 0.317 177.322 177.300 -0.492 0.000 1.205 100 P CA -0.101 62.767 63.100 -0.385 0.000 0.765 100 P CB 1.287 32.804 31.700 -0.304 0.000 0.828 101 S N 3.288 118.827 115.700 -0.267 0.000 2.327 101 S HA 0.030 4.501 4.470 0.000 0.000 0.213 101 S C 0.905 175.481 174.600 -0.039 0.000 1.032 101 S CA 0.366 58.451 58.200 -0.192 0.000 0.960 101 S CB -0.406 62.712 63.200 -0.138 0.000 0.900 101 S HN 0.254 nan 8.310 nan 0.000 0.469 102 K N 2.131 122.544 120.400 0.021 0.000 2.382 102 K HA 0.373 4.694 4.320 0.000 0.000 0.275 102 K C -0.753 175.954 176.600 0.178 0.000 1.009 102 K CA -0.089 56.237 56.287 0.065 0.000 0.970 102 K CB 1.085 33.597 32.500 0.019 0.000 0.934 102 K HN 0.215 nan 8.250 nan 0.000 0.479 103 V N 5.324 125.261 119.914 0.037 0.000 2.406 103 V HA 0.206 4.326 4.120 0.000 0.000 0.272 103 V C 0.651 176.675 176.094 -0.116 0.000 1.043 103 V CA -0.580 61.636 62.300 -0.140 0.000 0.915 103 V CB 0.684 32.347 31.823 -0.266 0.000 0.988 103 V HN 0.496 nan 8.190 nan 0.000 0.466 104 L N 4.542 125.670 121.223 -0.158 0.000 2.399 104 L HA 0.502 4.842 4.340 0.000 0.000 0.266 104 L C 0.893 177.691 176.870 -0.120 0.000 1.114 104 L CA -0.290 54.488 54.840 -0.104 0.000 0.804 104 L CB 1.740 43.747 42.059 -0.086 0.000 1.146 104 L HN 0.797 nan 8.230 nan 0.000 0.451 105 T N -1.527 112.977 114.554 -0.084 0.000 2.918 105 T HA 0.268 4.618 4.350 0.000 0.000 0.283 105 T C 1.207 175.843 174.700 -0.106 0.000 1.001 105 T CA -0.723 61.332 62.100 -0.075 0.000 1.041 105 T CB 1.136 69.979 68.868 -0.041 0.000 1.028 105 T HN 0.566 nan 8.240 nan 0.000 0.511 106 M N 0.341 119.871 119.600 -0.116 0.000 2.089 106 M HA -0.178 4.303 4.480 0.000 0.000 0.257 106 M C 2.453 178.671 176.300 -0.137 0.000 1.071 106 M CA 2.256 57.451 55.300 -0.175 0.000 1.096 106 M CB -0.560 31.930 32.600 -0.184 0.000 1.330 106 M HN 0.944 nan 8.290 nan 0.000 0.403 107 E N 0.487 120.637 120.200 -0.084 0.000 2.051 107 E HA -0.223 4.127 4.350 0.000 0.000 0.192 107 E C 1.706 178.272 176.600 -0.058 0.000 0.991 107 E CA 1.442 57.806 56.400 -0.060 0.000 0.799 107 E CB -0.004 29.675 29.700 -0.035 0.000 0.748 107 E HN 0.528 nan 8.360 nan 0.000 0.449 108 E N 0.073 120.239 120.200 -0.057 0.000 2.130 108 E HA -0.190 4.161 4.350 0.000 0.000 0.196 108 E C 1.913 178.479 176.600 -0.057 0.000 0.998 108 E CA 1.046 57.416 56.400 -0.049 0.000 0.806 108 E CB -0.041 29.631 29.700 -0.047 0.000 0.738 108 E HN 0.352 nan 8.360 nan 0.000 0.459 109 L N -0.465 120.706 121.223 -0.087 0.000 2.592 109 L HA 0.186 4.526 4.340 0.000 0.000 0.227 109 L C 1.162 177.979 176.870 -0.088 0.000 1.127 109 L CA 0.097 54.881 54.840 -0.094 0.000 0.884 109 L CB 0.076 42.047 42.059 -0.146 0.000 1.065 109 L HN 0.179 nan 8.230 nan 0.000 0.457 110 G N 0.959 109.714 108.800 -0.076 0.000 2.305 110 G HA2 -0.326 3.634 3.960 0.000 0.000 0.287 110 G HA3 -0.326 3.634 3.960 0.000 0.000 0.287 110 G C 0.142 174.998 174.900 -0.073 0.000 1.036 110 G CA 0.134 45.203 45.100 -0.051 0.000 0.887 110 G HN 0.312 nan 8.290 nan 0.000 0.505 111 M N 0.770 120.263 119.600 -0.179 0.000 2.144 111 M HA 0.503 4.983 4.480 0.000 0.000 0.356 111 M C 1.167 177.439 176.300 -0.047 0.000 1.217 111 M CA 0.331 55.453 55.300 -0.297 0.000 1.087 111 M CB 1.336 33.450 32.600 -0.809 0.000 1.609 111 M HN 0.246 nan 8.290 nan 0.000 0.467 112 G N 1.016 109.919 108.800 0.172 0.000 2.535 112 G HA2 0.233 4.194 3.960 0.000 0.000 0.303 112 G HA3 0.233 4.194 3.960 0.000 0.000 0.303 112 G C 0.542 175.502 174.900 0.100 0.000 1.237 112 G CA -0.482 44.682 45.100 0.107 0.000 0.986 112 G HN 0.694 nan 8.290 nan 0.000 0.494 113 E N -0.592 119.611 120.200 0.005 0.000 2.187 113 E HA -0.178 4.172 4.350 0.000 0.000 0.199 113 E C 2.533 179.097 176.600 -0.060 0.000 1.004 113 E CA 0.883 57.257 56.400 -0.044 0.000 0.813 113 E CB -0.724 28.952 29.700 -0.039 0.000 0.736 113 E HN 0.232 nan 8.360 nan 0.000 0.468 114 V N 0.208 120.073 119.914 -0.082 0.000 2.380 114 V HA -0.284 3.837 4.120 0.000 0.000 0.251 114 V C 1.883 177.837 176.094 -0.234 0.000 1.063 114 V CA 1.719 63.903 62.300 -0.193 0.000 1.055 114 V CB -0.446 31.193 31.823 -0.306 0.000 0.657 114 V HN 0.148 nan 8.190 nan 0.000 0.455 115 F N 0.429 120.293 119.950 -0.142 0.000 2.234 115 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 115 F C 2.383 178.081 175.800 -0.170 0.000 1.087 115 F CA 1.927 59.839 58.000 -0.146 0.000 1.340 115 F CB -0.404 38.486 39.000 -0.185 0.000 1.031 115 F HN 0.130 nan 8.300 nan 0.000 0.500 116 K N 0.052 120.382 120.400 -0.117 0.000 2.025 116 K HA -0.121 4.200 4.320 0.000 0.000 0.207 116 K C 2.154 178.734 176.600 -0.033 0.000 1.049 116 K CA 1.180 57.272 56.287 -0.325 0.000 0.933 116 K CB -0.252 31.907 32.500 -0.569 0.000 0.714 116 K HN 0.085 nan 8.250 nan 0.000 0.438 117 R N 0.662 121.141 120.500 -0.034 0.000 2.103 117 R HA -0.147 4.193 4.340 0.000 0.000 0.242 117 R C 2.275 178.586 176.300 0.019 0.000 1.142 117 R CA 1.421 57.521 56.100 -0.000 0.000 0.960 117 R CB -0.484 29.795 30.300 -0.035 0.000 0.858 117 R HN 0.008 nan 8.270 nan 0.000 0.439 118 V N -0.084 119.830 119.914 -0.000 0.000 2.307 118 V HA -0.237 3.883 4.120 0.000 0.000 0.245 118 V C 2.072 178.234 176.094 0.114 0.000 1.045 118 V CA 2.050 64.365 62.300 0.024 0.000 1.024 118 V CB -0.360 31.463 31.823 -0.001 0.000 0.651 118 V HN 0.327 nan 8.190 nan 0.000 0.449 119 S N -0.430 115.390 115.700 0.200 0.000 2.383 119 S HA -0.230 4.240 4.470 0.000 0.000 0.229 119 S C 1.766 176.524 174.600 0.264 0.000 1.030 119 S CA 1.436 59.837 58.200 0.335 0.000 1.002 119 S CB -0.397 63.045 63.200 0.403 0.000 0.829 119 S HN 0.597 nan 8.310 nan 0.000 0.467 120 D N 1.512 122.040 120.400 0.212 0.000 2.312 120 D HA -0.017 4.623 4.640 0.000 0.000 0.211 120 D C 0.860 177.224 176.300 0.106 0.000 0.964 120 D CA 0.278 54.380 54.000 0.171 0.000 0.877 120 D CB -0.299 40.599 40.800 0.164 0.000 0.924 120 D HN 0.366 nan 8.370 nan 0.000 0.515 121 V N 0.319 120.277 119.914 0.072 0.000 2.928 121 V HA -0.026 4.095 4.120 0.000 0.000 0.307 121 V C -1.263 174.857 176.094 0.043 0.000 1.105 121 V CA -0.773 61.547 62.300 0.033 0.000 1.223 121 V CB 0.248 32.066 31.823 -0.008 0.000 0.930 121 V HN -0.068 nan 8.190 nan 0.000 0.499 122 P HA 0.058 nan 4.420 nan 0.000 0.231 122 P C 0.195 177.506 177.300 0.019 0.000 1.168 122 P CA 0.870 64.000 63.100 0.050 0.000 0.779 122 P CB 0.116 31.839 31.700 0.038 0.000 0.844 123 R N -2.953 117.538 120.500 -0.014 0.000 2.728 123 R HA 0.580 4.920 4.340 0.000 0.000 0.274 123 R C -0.645 175.617 176.300 -0.062 0.000 1.032 123 R CA -0.379 55.698 56.100 -0.037 0.000 0.866 123 R CB 0.423 30.691 30.300 -0.054 0.000 1.263 123 R HN 0.058 nan 8.270 nan 0.000 0.475 124 G N 0.048 108.805 108.800 -0.071 0.000 2.318 124 G HA2 0.208 4.168 3.960 0.000 0.000 0.367 124 G HA3 0.208 4.168 3.960 0.000 0.000 0.367 124 G C -2.148 172.681 174.900 -0.118 0.000 1.260 124 G CA -0.392 44.658 45.100 -0.083 0.000 1.055 124 G HN 0.699 nan 8.290 nan 0.000 0.484 125 L N -0.029 121.122 121.223 -0.120 0.000 2.356 125 L HA 0.843 5.183 4.340 0.000 0.000 0.277 125 L C -0.434 176.337 176.870 -0.166 0.000 0.996 125 L CA -0.826 53.933 54.840 -0.136 0.000 0.822 125 L CB 1.949 43.965 42.059 -0.071 0.000 1.256 125 L HN 0.793 nan 8.230 nan 0.000 0.413 126 V N 6.230 125.992 119.914 -0.254 0.000 2.540 126 V HA 0.526 4.647 4.120 0.000 0.000 0.302 126 V C -0.468 175.609 176.094 -0.029 0.000 1.035 126 V CA -0.541 61.645 62.300 -0.190 0.000 0.873 126 V CB 1.865 33.473 31.823 -0.359 0.000 0.992 126 V HN 0.593 nan 8.190 nan 0.000 0.428 127 L N 5.170 126.415 121.223 0.037 0.000 2.356 127 L HA 0.665 5.006 4.340 0.000 0.000 0.277 127 L C -0.797 176.139 176.870 0.109 0.000 0.996 127 L CA -0.810 54.074 54.840 0.074 0.000 0.822 127 L CB 2.085 44.167 42.059 0.039 0.000 1.256 127 L HN 0.335 nan 8.230 nan 0.000 0.413 128 V N 1.872 121.865 119.914 0.133 0.000 2.370 128 V HA 0.608 4.728 4.120 0.000 0.000 0.283 128 V C 0.309 176.458 176.094 0.091 0.000 1.023 128 V CA -0.316 62.065 62.300 0.135 0.000 0.857 128 V CB 1.672 33.589 31.823 0.157 0.000 0.985 128 V HN 0.915 nan 8.190 nan 0.000 0.443 129 T N 1.407 116.017 114.554 0.093 0.000 2.887 129 T HA 0.982 5.332 4.350 0.000 0.000 0.292 129 T C -0.207 174.546 174.700 0.088 0.000 1.087 129 T CA -0.155 61.985 62.100 0.067 0.000 1.009 129 T CB 2.249 71.150 68.868 0.056 0.000 1.203 129 T HN 1.682 nan 8.240 nan 0.000 0.518 130 G N 0.889 109.748 108.800 0.099 0.000 2.361 130 G HA2 0.427 4.387 3.960 0.000 0.000 0.305 130 G HA3 0.427 4.387 3.960 0.000 0.000 0.305 130 G C -3.427 171.588 174.900 0.190 0.000 1.367 130 G CA -0.555 44.614 45.100 0.115 0.000 0.951 130 G HN 0.744 nan 8.290 nan 0.000 0.615 131 P HA 0.261 nan 4.420 nan 0.000 0.280 131 P C 0.847 178.223 177.300 0.127 0.000 1.278 131 P CA 0.301 63.462 63.100 0.101 0.000 0.787 131 P CB -0.179 31.531 31.700 0.016 0.000 1.163 132 T N -4.882 109.660 114.554 -0.020 0.000 2.926 132 T HA 0.375 4.725 4.350 0.000 0.000 0.307 132 T C 1.295 176.019 174.700 0.040 0.000 1.059 132 T CA 0.301 62.421 62.100 0.033 0.000 1.122 132 T CB -0.492 68.352 68.868 -0.040 0.000 0.972 132 T HN 0.866 nan 8.240 nan 0.000 0.545 133 G N 1.436 110.271 108.800 0.059 0.000 2.175 133 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 133 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 133 G C 1.016 175.942 174.900 0.043 0.000 0.979 133 G CA 0.866 45.993 45.100 0.045 0.000 0.663 133 G HN 1.522 nan 8.290 nan 0.000 0.533 134 S N -0.764 114.971 115.700 0.058 0.000 2.481 134 S HA 0.365 4.836 4.470 0.000 0.000 0.231 134 S C 2.110 176.737 174.600 0.045 0.000 0.996 134 S CA 1.282 59.509 58.200 0.045 0.000 0.942 134 S CB 0.064 63.300 63.200 0.061 0.000 0.768 134 S HN 2.363 nan 8.310 nan 0.000 0.520 135 G N 1.386 110.225 108.800 0.066 0.000 2.167 135 G HA2 -0.213 3.747 3.960 0.000 0.000 0.194 135 G HA3 -0.213 3.747 3.960 0.000 0.000 0.194 135 G C 0.514 175.462 174.900 0.080 0.000 1.027 135 G CA 0.230 45.372 45.100 0.069 0.000 0.717 135 G HN 0.501 nan 8.290 nan 0.000 0.501 136 K N 0.235 120.690 120.400 0.092 0.000 1.984 136 K HA 0.014 4.334 4.320 0.000 0.000 0.209 136 K C 2.626 179.269 176.600 0.072 0.000 1.046 136 K CA 1.542 57.882 56.287 0.089 0.000 0.934 136 K CB -0.312 32.238 32.500 0.083 0.000 0.717 136 K HN 0.242 nan 8.250 nan 0.000 0.438 137 S N 0.669 116.433 115.700 0.106 0.000 2.383 137 S HA -0.147 4.323 4.470 0.000 0.000 0.229 137 S C 2.020 176.623 174.600 0.005 0.000 1.030 137 S CA 1.711 59.991 58.200 0.132 0.000 1.002 137 S CB -0.379 62.988 63.200 0.277 0.000 0.829 137 S HN 0.349 nan 8.310 nan 0.000 0.467 138 T N 1.597 116.155 114.554 0.007 0.000 2.674 138 T HA -0.104 4.246 4.350 0.000 0.000 0.265 138 T C 2.089 176.658 174.700 -0.219 0.000 1.039 138 T CA 1.780 63.768 62.100 -0.188 0.000 1.150 138 T CB -0.737 68.113 68.868 -0.029 0.000 0.864 138 T HN 0.414 nan 8.240 nan 0.000 0.427 139 T N 2.400 116.891 114.554 -0.105 0.000 2.684 139 T HA -0.025 4.325 4.350 0.000 0.000 0.267 139 T C 2.000 176.608 174.700 -0.154 0.000 1.036 139 T CA 1.040 63.065 62.100 -0.124 0.000 1.148 139 T CB -0.556 68.308 68.868 -0.006 0.000 0.863 139 T HN 0.215 nan 8.240 nan 0.000 0.436 140 L N 0.732 121.879 121.223 -0.127 0.000 2.012 140 L HA -0.160 4.180 4.340 0.000 0.000 0.210 140 L C 3.042 179.759 176.870 -0.255 0.000 1.073 140 L CA 1.383 56.096 54.840 -0.212 0.000 0.748 140 L CB -0.739 41.227 42.059 -0.156 0.000 0.891 140 L HN 0.247 nan 8.230 nan 0.000 0.431 141 A N 0.001 122.671 122.820 -0.250 0.000 1.917 141 A HA -0.286 4.035 4.320 0.000 0.000 0.219 141 A C 2.502 180.005 177.584 -0.135 0.000 1.182 141 A CA 2.186 54.098 52.037 -0.207 0.000 0.633 141 A CB -0.848 17.695 19.000 -0.762 0.000 0.819 141 A HN 0.455 nan 8.150 nan 0.000 0.448 142 A N -0.936 121.753 122.820 -0.218 0.000 1.930 142 A HA -0.064 4.256 4.320 0.000 0.000 0.217 142 A C 2.254 179.782 177.584 -0.093 0.000 1.175 142 A CA 1.735 53.678 52.037 -0.157 0.000 0.627 142 A CB -0.506 18.368 19.000 -0.209 0.000 0.815 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 M N -0.545 118.974 119.600 -0.135 0.000 2.117 143 M HA -0.101 4.380 4.480 0.000 0.000 0.262 143 M C 2.047 178.297 176.300 -0.083 0.000 1.065 143 M CA 1.376 56.630 55.300 -0.077 0.000 1.114 143 M CB -0.473 32.035 32.600 -0.153 0.000 1.361 143 M HN 0.363 nan 8.290 nan 0.000 0.408 144 L N -0.527 120.556 121.223 -0.233 0.000 2.093 144 L HA -0.203 4.137 4.340 0.000 0.000 0.208 144 L C 2.022 178.791 176.870 -0.169 0.000 1.085 144 L CA 1.164 55.841 54.840 -0.272 0.000 0.755 144 L CB -0.764 41.000 42.059 -0.492 0.000 0.904 144 L HN 0.293 nan 8.230 nan 0.000 0.435 145 D N -0.459 119.911 120.400 -0.050 0.000 2.104 145 D HA -0.290 4.350 4.640 0.000 0.000 0.194 145 D C 2.071 178.377 176.300 0.009 0.000 0.994 145 D CA 1.280 55.297 54.000 0.029 0.000 0.830 145 D CB -0.085 40.752 40.800 0.061 0.000 0.959 145 D HN 0.290 nan 8.370 nan 0.000 0.452 146 Y N 0.888 121.143 120.300 -0.075 0.000 2.081 146 Y HA -0.198 4.352 4.550 0.000 0.000 0.280 146 Y C 1.924 177.783 175.900 -0.068 0.000 1.163 146 Y CA 1.629 59.691 58.100 -0.062 0.000 1.135 146 Y CB -0.592 37.840 38.460 -0.046 0.000 0.970 146 Y HN 0.045 nan 8.280 nan 0.000 0.498 147 L N 0.353 121.431 121.223 -0.242 0.000 2.042 147 L HA -0.261 4.079 4.340 0.000 0.000 0.210 147 L C 2.445 179.148 176.870 -0.279 0.000 1.076 147 L CA 1.657 56.311 54.840 -0.309 0.000 0.749 147 L CB -0.794 41.211 42.059 -0.089 0.000 0.893 147 L HN 0.283 nan 8.230 nan 0.000 0.432 148 N N 0.320 118.906 118.700 -0.189 0.000 2.166 148 N HA -0.185 4.555 4.740 0.000 0.000 0.186 148 N C 1.537 176.931 175.510 -0.194 0.000 1.019 148 N CA 1.243 54.200 53.050 -0.154 0.000 0.856 148 N CB -0.181 38.255 38.487 -0.086 0.000 0.993 148 N HN 0.278 nan 8.380 nan 0.000 0.426 149 N N -0.997 117.579 118.700 -0.206 0.000 2.396 149 N HA -0.052 4.688 4.740 0.000 0.000 0.180 149 N C 1.311 176.641 175.510 -0.301 0.000 1.028 149 N CA 1.543 54.472 53.050 -0.202 0.000 0.893 149 N CB -0.033 38.379 38.487 -0.125 0.000 0.967 149 N HN 0.556 nan 8.380 nan 0.000 0.440 150 T N -3.608 110.692 114.554 -0.423 0.000 2.989 150 T HA 0.256 4.607 4.350 0.000 0.000 0.250 150 T C 0.640 175.049 174.700 -0.485 0.000 0.981 150 T CA -0.059 61.772 62.100 -0.448 0.000 0.980 150 T CB 0.868 69.395 68.868 -0.569 0.000 1.133 150 T HN -0.138 nan 8.240 nan 0.000 0.489 151 K N 0.687 120.784 120.400 -0.505 0.000 2.259 151 K HA 0.461 4.781 4.320 0.000 0.000 0.249 151 K C -1.494 174.794 176.600 -0.520 0.000 0.942 151 K CA -0.903 55.060 56.287 -0.539 0.000 0.816 151 K CB 1.726 33.849 32.500 -0.628 0.000 1.155 151 K HN 0.143 nan 8.250 nan 0.000 0.428 152 Y N 2.257 122.445 120.300 -0.186 0.000 2.767 152 Y HA 0.127 4.677 4.550 0.000 0.000 0.354 152 Y C 0.119 176.125 175.900 0.178 0.000 1.292 152 Y CA -0.296 57.797 58.100 -0.013 0.000 1.749 152 Y CB -0.227 38.237 38.460 0.006 0.000 1.841 152 Y HN 0.441 nan 8.280 nan 0.000 0.454 153 H N -1.065 118.054 119.070 0.083 0.000 2.812 153 H HA 0.314 4.871 4.556 0.001 0.000 0.355 153 H C -0.870 174.540 175.328 0.137 0.000 1.207 153 H CA -1.578 54.529 56.048 0.100 0.000 1.217 153 H CB 1.144 30.944 29.762 0.062 0.000 1.874 153 H HN 0.438 nan 8.280 nan 0.000 0.581 154 H N 1.046 120.187 119.070 0.118 0.000 2.541 154 H HA 0.394 4.950 4.556 0.000 0.000 0.316 154 H C -0.656 174.693 175.328 0.034 0.000 1.043 154 H CA -0.504 55.574 56.048 0.051 0.000 1.232 154 H CB 0.293 30.064 29.762 0.015 0.000 1.406 154 H HN 0.322 nan 8.280 nan 0.000 0.469 155 I N 6.755 127.424 120.570 0.165 0.000 2.315 155 I HA 0.084 4.254 4.170 0.000 0.000 0.291 155 I C -0.735 175.331 176.117 -0.086 0.000 1.006 155 I CA -0.611 60.680 61.300 -0.015 0.000 1.265 155 I CB 1.332 39.321 38.000 -0.019 0.000 1.387 155 I HN 0.405 nan 8.210 nan 0.000 0.475 156 L N 7.657 128.742 121.223 -0.229 0.000 2.341 156 L HA 0.668 5.008 4.340 0.000 0.000 0.278 156 L C -0.024 176.805 176.870 -0.069 0.000 1.005 156 L CA 0.191 54.925 54.840 -0.176 0.000 0.818 156 L CB 1.896 43.761 42.059 -0.323 0.000 1.259 156 L HN 0.685 nan 8.230 nan 0.000 0.418 157 T N 2.880 117.424 114.554 -0.016 0.000 2.907 157 T HA 0.772 5.122 4.350 0.000 0.000 0.292 157 T C -0.532 174.175 174.700 0.013 0.000 1.043 157 T CA -0.595 61.514 62.100 0.016 0.000 1.003 157 T CB 1.232 70.124 68.868 0.041 0.000 1.084 157 T HN 0.498 nan 8.240 nan 0.000 0.483 158 I N 1.774 122.367 120.570 0.038 0.000 2.468 158 I HA 0.489 4.660 4.170 0.000 0.000 0.285 158 I C -0.444 175.691 176.117 0.031 0.000 1.039 158 I CA -0.619 60.669 61.300 -0.020 0.000 1.074 158 I CB 1.872 39.876 38.000 0.007 0.000 1.228 158 I HN 0.717 nan 8.210 nan 0.000 0.436 159 E N 3.853 124.010 120.200 -0.072 0.000 2.367 159 E HA 0.427 4.777 4.350 0.000 0.000 0.273 159 E C -1.525 175.036 176.600 -0.064 0.000 0.903 159 E CA -0.839 55.579 56.400 0.029 0.000 0.764 159 E CB 3.037 32.775 29.700 0.064 0.000 1.252 159 E HN 0.423 nan 8.360 nan 0.000 0.446 160 D N 2.396 122.840 120.400 0.072 0.000 2.429 160 D HA 0.246 4.886 4.640 0.000 0.000 0.255 160 D C -2.401 173.969 176.300 0.116 0.000 1.257 160 D CA -1.363 52.678 54.000 0.069 0.000 0.890 160 D CB 0.776 41.672 40.800 0.160 0.000 1.267 160 D HN 0.135 nan 8.370 nan 0.000 0.521 161 P HA 0.441 nan 4.420 nan 0.000 0.301 161 P C 0.102 177.421 177.300 0.031 0.000 1.309 161 P CA -0.712 62.415 63.100 0.045 0.000 0.782 161 P CB 1.177 32.901 31.700 0.039 0.000 1.282 162 I N 1.035 121.616 120.570 0.018 0.000 2.662 162 I HA -0.057 4.113 4.170 0.000 0.000 0.285 162 I C 1.687 177.797 176.117 -0.012 0.000 1.161 162 I CA 0.493 61.806 61.300 0.021 0.000 1.415 162 I CB 0.125 38.138 38.000 0.021 0.000 1.385 162 I HN 0.370 nan 8.210 nan 0.000 0.552 163 E N 5.155 125.355 120.200 -0.000 0.000 2.033 163 E HA 0.102 4.453 4.350 0.000 0.000 0.197 163 E C -0.261 176.211 176.600 -0.212 0.000 0.955 163 E CA 0.533 56.864 56.400 -0.115 0.000 0.855 163 E CB 0.157 29.821 29.700 -0.060 0.000 0.841 163 E HN 0.336 nan 8.360 nan 0.000 0.476 164 F N 1.326 121.247 119.950 -0.047 0.000 2.410 164 F HA 0.177 4.704 4.527 0.001 0.000 0.348 164 F C -0.039 175.674 175.800 -0.145 0.000 1.106 164 F CA -0.577 57.342 58.000 -0.135 0.000 1.163 164 F CB 1.171 40.050 39.000 -0.202 0.000 1.129 164 F HN -0.175 nan 8.300 nan 0.000 0.516 165 V N 4.488 124.391 119.914 -0.019 0.000 2.350 165 V HA 0.214 4.334 4.120 0.000 0.000 0.276 165 V C 0.148 176.189 176.094 -0.088 0.000 1.028 165 V CA -0.720 61.574 62.300 -0.010 0.000 0.860 165 V CB 0.322 32.135 31.823 -0.017 0.000 0.990 165 V HN 0.642 nan 8.190 nan 0.000 0.453 166 H N 3.168 122.269 119.070 0.052 0.000 2.482 166 H HA 0.471 5.027 4.556 0.000 0.000 0.344 166 H C -0.368 174.972 175.328 0.019 0.000 1.151 166 H CA -0.395 55.670 56.048 0.029 0.000 1.300 166 H CB 2.222 31.992 29.762 0.012 0.000 1.494 166 H HN 0.643 nan 8.280 nan 0.000 0.542 167 E N 0.640 120.916 120.200 0.126 0.000 2.183 167 E HA 0.210 4.560 4.350 0.000 0.000 0.271 167 E C -0.766 175.873 176.600 0.066 0.000 0.919 167 E CA -0.730 55.713 56.400 0.072 0.000 0.781 167 E CB 1.043 30.766 29.700 0.037 0.000 1.140 167 E HN 0.446 nan 8.360 nan 0.000 0.402 168 S N 3.876 119.605 115.700 0.048 0.000 2.466 168 S HA 0.055 4.525 4.470 0.000 0.000 0.286 168 S C 0.230 174.841 174.600 0.019 0.000 1.221 168 S CA -0.008 58.213 58.200 0.034 0.000 1.091 168 S CB 0.505 63.724 63.200 0.032 0.000 0.956 168 S HN 0.437 nan 8.310 nan 0.000 0.501 169 K N 3.253 123.653 120.400 -0.000 0.000 3.257 169 K HA 0.226 4.547 4.320 0.000 0.000 0.185 169 K C 1.575 178.153 176.600 -0.037 0.000 1.120 169 K CA -0.270 56.004 56.287 -0.021 0.000 1.419 169 K CB -0.074 32.401 32.500 -0.041 0.000 1.952 169 K HN 0.281 nan 8.250 nan 0.000 0.477 170 K N 0.451 120.779 120.400 -0.121 0.000 2.167 170 K HA 0.088 4.408 4.320 0.000 0.000 0.203 170 K C 0.702 177.244 176.600 -0.097 0.000 1.052 170 K CA 0.359 56.522 56.287 -0.208 0.000 0.956 170 K CB 0.054 32.175 32.500 -0.631 0.000 0.735 170 K HN 0.192 nan 8.250 nan 0.000 0.451 171 C N 1.871 121.127 119.300 -0.074 0.000 2.466 171 C HA 0.265 4.726 4.460 0.000 0.000 0.379 171 C C 0.252 175.270 174.990 0.048 0.000 1.251 171 C CA -1.269 57.758 59.018 0.014 0.000 2.263 171 C CB 0.085 27.829 27.740 0.007 0.000 2.511 171 C HN 0.327 nan 8.230 nan 0.000 0.573 172 L N 4.640 125.911 121.223 0.080 0.000 2.360 172 L HA 0.487 4.827 4.340 0.000 0.000 0.276 172 L C -0.403 176.547 176.870 0.132 0.000 1.121 172 L CA 0.726 55.598 54.840 0.052 0.000 0.845 172 L CB 0.346 42.370 42.059 -0.059 0.000 1.143 172 L HN 0.496 nan 8.230 nan 0.000 0.452 173 V N 5.762 125.734 119.914 0.096 0.000 2.409 173 V HA 0.505 4.626 4.120 0.000 0.000 0.291 173 V C -0.332 175.830 176.094 0.113 0.000 1.020 173 V CA -0.684 61.680 62.300 0.107 0.000 0.848 173 V CB 1.335 33.198 31.823 0.066 0.000 0.990 173 V HN 0.802 nan 8.190 nan 0.000 0.430 174 N N 4.292 123.083 118.700 0.151 0.000 2.442 174 N HA 0.421 5.161 4.740 0.000 0.000 0.274 174 N C -0.860 174.697 175.510 0.078 0.000 1.002 174 N CA -0.413 52.711 53.050 0.124 0.000 0.910 174 N CB 2.388 40.997 38.487 0.204 0.000 1.244 174 N HN 0.678 nan 8.380 nan 0.000 0.492 175 Q N 1.688 121.526 119.800 0.062 0.000 2.293 175 Q HA 0.461 4.801 4.340 0.000 0.000 0.261 175 Q C -0.371 175.644 176.000 0.024 0.000 0.960 175 Q CA -0.541 55.291 55.803 0.049 0.000 0.882 175 Q CB 2.404 31.185 28.738 0.072 0.000 1.275 175 Q HN 0.193 nan 8.270 nan 0.000 0.445 176 R N 1.918 122.417 120.500 -0.002 0.000 2.360 176 R HA 0.224 4.564 4.340 0.000 0.000 0.318 176 R C -0.823 175.436 176.300 -0.069 0.000 0.950 176 R CA -0.530 55.550 56.100 -0.033 0.000 0.837 176 R CB 1.707 31.977 30.300 -0.050 0.000 1.165 176 R HN 0.574 nan 8.270 nan 0.000 0.458 177 E N 3.019 123.188 120.200 -0.053 0.000 2.223 177 E HA 0.120 4.470 4.350 0.000 0.000 0.282 177 E C -0.291 176.235 176.600 -0.124 0.000 1.046 177 E CA -0.477 55.886 56.400 -0.062 0.000 0.857 177 E CB 1.010 30.708 29.700 -0.003 0.000 1.055 177 E HN 0.220 nan 8.360 nan 0.000 0.409 178 V N 5.488 125.257 119.914 -0.242 0.000 2.763 178 V HA -0.052 4.068 4.120 0.000 0.000 0.306 178 V C 0.504 176.437 176.094 -0.269 0.000 1.059 178 V CA 0.993 63.038 62.300 -0.424 0.000 1.138 178 V CB 0.206 31.571 31.823 -0.763 0.000 0.940 178 V HN 1.089 nan 8.190 nan 0.000 0.489 179 H N 0.588 119.604 119.070 -0.090 0.000 4.339 179 H HA -0.204 4.353 4.556 0.000 0.000 0.128 179 H C 1.872 177.186 175.328 -0.023 0.000 0.719 179 H CA 1.650 57.671 56.048 -0.044 0.000 1.252 179 H CB -0.641 29.108 29.762 -0.022 0.000 0.741 179 H HN 0.598 nan 8.280 nan 0.000 0.528 180 R N 0.152 120.691 120.500 0.066 0.000 2.197 180 R HA 0.019 4.359 4.340 0.000 0.000 0.188 180 R C 0.582 176.890 176.300 0.012 0.000 1.015 180 R CA 1.005 57.133 56.100 0.048 0.000 1.132 180 R CB 0.655 30.992 30.300 0.063 0.000 1.134 180 R HN 0.149 nan 8.270 nan 0.000 0.560 181 D N -0.026 120.366 120.400 -0.014 0.000 2.346 181 D HA 0.050 4.691 4.640 0.000 0.000 0.206 181 D C 0.311 176.587 176.300 -0.040 0.000 1.001 181 D CA 0.683 54.670 54.000 -0.021 0.000 0.871 181 D CB 1.047 41.834 40.800 -0.022 0.000 0.943 181 D HN 0.104 nan 8.370 nan 0.000 0.518 182 T N -0.974 113.537 114.554 -0.072 0.000 2.821 182 T HA 0.347 4.697 4.350 0.000 0.000 0.306 182 T C 0.331 174.965 174.700 -0.111 0.000 1.313 182 T CA -0.621 61.426 62.100 -0.088 0.000 1.012 182 T CB 0.913 69.709 68.868 -0.120 0.000 1.298 182 T HN -0.220 nan 8.240 nan 0.000 0.502 183 L N 1.537 122.710 121.223 -0.084 0.000 2.270 183 L HA 0.459 4.800 4.340 0.000 0.000 0.210 183 L C 1.340 178.131 176.870 -0.131 0.000 1.104 183 L CA 0.708 55.509 54.840 -0.066 0.000 0.804 183 L CB -0.079 41.971 42.059 -0.016 0.000 0.937 183 L HN 0.820 nan 8.230 nan 0.000 0.450 184 G N -3.287 105.411 108.800 -0.171 0.000 2.466 184 G HA2 0.230 4.190 3.960 0.000 0.000 0.291 184 G HA3 0.230 4.190 3.960 0.000 0.000 0.291 184 G C -0.498 174.300 174.900 -0.169 0.000 1.460 184 G CA -0.726 44.260 45.100 -0.191 0.000 0.791 184 G HN -0.208 nan 8.290 nan 0.000 0.505 185 F N 0.905 120.807 119.950 -0.080 0.000 2.091 185 F HA -0.113 4.415 4.527 0.000 0.000 0.299 185 F C 3.115 178.898 175.800 -0.027 0.000 1.103 185 F CA 2.431 60.402 58.000 -0.048 0.000 1.228 185 F CB -0.257 38.721 39.000 -0.036 0.000 0.984 185 F HN 0.377 nan 8.300 nan 0.000 0.477 186 S N -0.323 115.479 115.700 0.170 0.000 2.359 186 S HA -0.214 4.256 4.470 0.000 0.000 0.224 186 S C 1.852 176.485 174.600 0.055 0.000 1.035 186 S CA 1.587 59.846 58.200 0.099 0.000 1.018 186 S CB -0.368 62.879 63.200 0.078 0.000 0.876 186 S HN 0.307 nan 8.310 nan 0.000 0.448 187 E N 1.914 122.131 120.200 0.028 0.000 2.031 187 E HA -0.020 4.331 4.350 0.000 0.000 0.193 187 E C 2.310 178.909 176.600 -0.001 0.000 0.994 187 E CA 1.284 57.689 56.400 0.007 0.000 0.800 187 E CB -0.786 28.908 29.700 -0.009 0.000 0.752 187 E HN 0.480 nan 8.360 nan 0.000 0.447 188 A N 0.498 123.304 122.820 -0.022 0.000 1.933 188 A HA -0.148 4.172 4.320 0.000 0.000 0.218 188 A C 2.286 179.869 177.584 -0.002 0.000 1.175 188 A CA 1.248 53.268 52.037 -0.030 0.000 0.628 188 A CB -0.719 18.235 19.000 -0.076 0.000 0.814 188 A HN 0.219 nan 8.150 nan 0.000 0.444 189 L N -1.268 119.974 121.223 0.032 0.000 2.093 189 L HA -0.155 4.185 4.340 0.000 0.000 0.208 189 L C 2.867 179.750 176.870 0.022 0.000 1.085 189 L CA 1.244 56.105 54.840 0.036 0.000 0.755 189 L CB -0.351 41.751 42.059 0.071 0.000 0.904 189 L HN 0.352 nan 8.230 nan 0.000 0.435 190 R N -0.858 119.658 120.500 0.027 0.000 2.096 190 R HA -0.117 4.223 4.340 0.000 0.000 0.235 190 R C 2.418 178.727 176.300 0.014 0.000 1.127 190 R CA 1.587 57.701 56.100 0.024 0.000 0.968 190 R CB -0.253 30.062 30.300 0.026 0.000 0.861 190 R HN 0.282 nan 8.270 nan 0.000 0.440 191 S N 0.681 116.385 115.700 0.007 0.000 2.387 191 S HA -0.065 4.405 4.470 0.000 0.000 0.226 191 S C 2.100 176.695 174.600 -0.009 0.000 1.026 191 S CA 0.874 59.075 58.200 0.003 0.000 0.972 191 S CB -0.119 63.081 63.200 0.000 0.000 0.814 191 S HN 0.450 nan 8.310 nan 0.000 0.477 192 A N 2.284 125.087 122.820 -0.028 0.000 1.915 192 A HA -0.165 4.156 4.320 0.000 0.000 0.220 192 A C 1.964 179.494 177.584 -0.090 0.000 1.198 192 A CA 1.511 53.503 52.037 -0.076 0.000 0.647 192 A CB -1.066 17.873 19.000 -0.101 0.000 0.825 192 A HN 0.498 nan 8.150 nan 0.000 0.456 193 L N -1.868 119.334 121.223 -0.035 0.000 2.447 193 L HA -0.126 4.214 4.340 0.000 0.000 0.225 193 L C 2.027 178.923 176.870 0.044 0.000 1.148 193 L CA 1.088 55.945 54.840 0.027 0.000 0.808 193 L CB -0.422 41.677 42.059 0.067 0.000 0.928 193 L HN 0.403 nan 8.230 nan 0.000 0.448 194 R N -0.589 119.924 120.500 0.021 0.000 2.565 194 R HA 0.127 4.468 4.340 0.000 0.000 0.347 194 R C 0.395 176.716 176.300 0.035 0.000 1.010 194 R CA -0.051 56.069 56.100 0.032 0.000 1.126 194 R CB 0.548 30.864 30.300 0.027 0.000 1.331 194 R HN 0.281 nan 8.270 nan 0.000 0.552 195 E N 1.224 121.441 120.200 0.028 0.000 2.496 195 E HA -0.010 4.341 4.350 0.000 0.000 0.202 195 E C -0.898 175.783 176.600 0.134 0.000 1.021 195 E CA -0.209 56.235 56.400 0.073 0.000 1.015 195 E CB 0.297 30.038 29.700 0.068 0.000 1.102 195 E HN 0.090 nan 8.360 nan 0.000 0.452 196 D N 2.310 122.767 120.400 0.095 0.000 2.829 196 D HA -0.140 4.500 4.640 0.000 0.000 0.219 196 D C -2.485 173.929 176.300 0.191 0.000 1.239 196 D CA 0.201 54.280 54.000 0.132 0.000 0.685 196 D CB 0.092 40.963 40.800 0.119 0.000 0.950 196 D HN 0.138 nan 8.370 nan 0.000 0.398 197 P HA 0.292 nan 4.420 nan 0.000 0.290 197 P C -0.225 177.006 177.300 -0.116 0.000 1.275 197 P CA -0.442 62.477 63.100 -0.302 0.000 0.841 197 P CB 1.408 32.800 31.700 -0.513 0.000 1.042 198 D N 1.099 121.447 120.400 -0.087 0.000 2.262 198 D HA 0.148 4.788 4.640 0.000 0.000 0.212 198 D C 0.317 176.625 176.300 0.014 0.000 0.964 198 D CA 1.046 55.017 54.000 -0.049 0.000 0.875 198 D CB -0.006 40.643 40.800 -0.252 0.000 0.996 198 D HN 0.312 nan 8.370 nan 0.000 0.497 199 I N 1.003 121.561 120.570 -0.020 0.000 2.499 199 I HA 0.340 4.511 4.170 0.000 0.000 0.288 199 I C -1.076 175.035 176.117 -0.010 0.000 1.048 199 I CA -0.590 60.744 61.300 0.057 0.000 1.062 199 I CB 2.516 40.604 38.000 0.147 0.000 1.238 199 I HN -0.225 nan 8.210 nan 0.000 0.426 200 I N 6.574 127.165 120.570 0.035 0.000 2.436 200 I HA 0.359 4.529 4.170 0.000 0.000 0.289 200 I C -0.869 175.326 176.117 0.130 0.000 1.010 200 I CA -0.849 60.459 61.300 0.013 0.000 1.098 200 I CB 2.002 39.972 38.000 -0.050 0.000 1.266 200 I HN 0.322 nan 8.210 nan 0.000 0.434 201 L N 8.493 129.782 121.223 0.111 0.000 2.264 201 L HA 0.529 4.869 4.340 0.000 0.000 0.289 201 L C -0.707 176.246 176.870 0.139 0.000 1.044 201 L CA -0.110 54.817 54.840 0.146 0.000 0.807 201 L CB 1.327 43.435 42.059 0.082 0.000 1.192 201 L HN 0.368 nan 8.230 nan 0.000 0.425 202 V N 5.160 125.165 119.914 0.152 0.000 2.313 202 V HA 0.409 4.530 4.120 0.000 0.000 0.278 202 V C 1.031 177.198 176.094 0.122 0.000 1.017 202 V CA -0.416 61.982 62.300 0.164 0.000 0.823 202 V CB 0.941 32.819 31.823 0.092 0.000 1.010 202 V HN 0.943 nan 8.190 nan 0.000 0.443 203 G N 3.623 112.548 108.800 0.209 0.000 2.726 203 G HA2 0.373 4.334 3.960 0.000 0.000 0.283 203 G HA3 0.373 4.334 3.960 0.000 0.000 0.283 203 G C 0.102 174.979 174.900 -0.039 0.000 0.689 203 G CA 0.466 45.643 45.100 0.128 0.000 2.087 203 G HN 0.997 nan 8.290 nan 0.000 0.546 204 E N 0.927 121.068 120.200 -0.099 0.000 7.510 204 E HA -0.159 4.191 4.350 0.000 0.000 0.222 204 E C 0.239 176.700 176.600 -0.231 0.000 0.865 204 E CA -0.144 56.151 56.400 -0.174 0.000 1.643 204 E CB -0.957 28.639 29.700 -0.173 0.000 0.898 204 E HN 0.290 nan 8.360 nan 0.000 0.262 205 M N 4.406 123.911 119.600 -0.158 0.000 3.690 205 M HA 0.161 4.641 4.480 0.000 0.000 0.209 205 M C 1.164 177.383 176.300 -0.135 0.000 1.403 205 M CA 0.231 55.453 55.300 -0.130 0.000 1.621 205 M CB -0.166 32.398 32.600 -0.060 0.000 1.056 205 M HN 0.465 nan 8.290 nan 0.000 0.593 206 R N 1.013 121.403 120.500 -0.185 0.000 2.103 206 R HA 0.115 4.456 4.340 0.000 0.000 0.212 206 R C -0.444 175.767 176.300 -0.148 0.000 1.107 206 R CA 1.105 57.116 56.100 -0.148 0.000 1.025 206 R CB 0.374 30.591 30.300 -0.137 0.000 0.929 206 R HN 0.249 nan 8.270 nan 0.000 0.456 207 D N 0.473 120.774 120.400 -0.164 0.000 2.210 207 D HA 0.156 4.797 4.640 0.000 0.000 0.249 207 D C 0.984 177.192 176.300 -0.154 0.000 1.062 207 D CA -0.200 53.716 54.000 -0.141 0.000 0.891 207 D CB 1.129 41.869 40.800 -0.099 0.000 1.186 207 D HN -0.043 nan 8.370 nan 0.000 0.432 208 L N 0.914 122.010 121.223 -0.212 0.000 2.013 208 L HA -0.234 4.106 4.340 0.000 0.000 0.212 208 L C 2.114 178.963 176.870 -0.034 0.000 1.073 208 L CA 1.464 56.119 54.840 -0.307 0.000 0.753 208 L CB -0.277 41.551 42.059 -0.385 0.000 0.890 208 L HN 0.453 nan 8.230 nan 0.000 0.432 209 E N 0.021 120.218 120.200 -0.006 0.000 2.077 209 E HA -0.164 4.186 4.350 0.000 0.000 0.193 209 E C 2.018 178.650 176.600 0.053 0.000 0.989 209 E CA 1.832 58.264 56.400 0.052 0.000 0.800 209 E CB -0.132 29.594 29.700 0.043 0.000 0.746 209 E HN 0.289 nan 8.360 nan 0.000 0.452 210 T N 0.694 115.254 114.554 0.009 0.000 2.684 210 T HA -0.154 4.196 4.350 0.000 0.000 0.267 210 T C 1.882 176.595 174.700 0.021 0.000 1.036 210 T CA 1.647 63.743 62.100 -0.006 0.000 1.148 210 T CB -0.308 68.478 68.868 -0.138 0.000 0.863 210 T HN 0.169 nan 8.240 nan 0.000 0.436 211 I N 0.444 121.037 120.570 0.039 0.000 2.179 211 I HA -0.180 3.990 4.170 0.000 0.000 0.242 211 I C 2.857 179.074 176.117 0.167 0.000 1.088 211 I CA 1.336 62.706 61.300 0.118 0.000 1.357 211 I CB -0.384 37.737 38.000 0.202 0.000 1.051 211 I HN 0.113 nan 8.210 nan 0.000 0.409 212 R N 0.683 121.321 120.500 0.230 0.000 2.094 212 R HA -0.190 4.150 4.340 0.000 0.000 0.239 212 R C 2.355 178.703 176.300 0.081 0.000 1.137 212 R CA 1.607 57.799 56.100 0.152 0.000 0.943 212 R CB -0.554 29.846 30.300 0.166 0.000 0.850 212 R HN 0.353 nan 8.270 nan 0.000 0.433 213 L N -0.186 121.084 121.223 0.078 0.000 2.093 213 L HA -0.136 4.205 4.340 0.000 0.000 0.208 213 L C 2.713 179.615 176.870 0.054 0.000 1.085 213 L CA 1.112 55.989 54.840 0.061 0.000 0.755 213 L CB -0.590 41.507 42.059 0.063 0.000 0.904 213 L HN 0.260 nan 8.230 nan 0.000 0.435 214 A N 0.380 123.232 122.820 0.053 0.000 1.883 214 A HA -0.189 4.132 4.320 0.000 0.000 0.217 214 A C 2.264 179.868 177.584 0.034 0.000 1.186 214 A CA 1.596 53.658 52.037 0.043 0.000 0.624 214 A CB -0.751 18.269 19.000 0.034 0.000 0.822 214 A HN 0.349 nan 8.150 nan 0.000 0.444 215 L N -0.863 120.378 121.223 0.031 0.000 2.046 215 L HA -0.163 4.177 4.340 0.000 0.000 0.208 215 L C 2.836 179.710 176.870 0.007 0.000 1.077 215 L CA 1.751 56.596 54.840 0.008 0.000 0.747 215 L CB -1.001 41.052 42.059 -0.010 0.000 0.896 215 L HN 0.357 nan 8.230 nan 0.000 0.432 216 T N 0.089 114.653 114.554 0.017 0.000 2.635 216 T HA -0.267 4.083 4.350 0.000 0.000 0.267 216 T C 1.992 176.717 174.700 0.041 0.000 1.040 216 T CA 1.592 63.704 62.100 0.020 0.000 1.156 216 T CB -0.363 68.522 68.868 0.029 0.000 0.863 216 T HN 0.470 nan 8.240 nan 0.000 0.430 217 A N 1.166 124.027 122.820 0.068 0.000 1.972 217 A HA 0.142 4.462 4.320 0.000 0.000 0.219 217 A C 2.577 180.242 177.584 0.135 0.000 1.169 217 A CA 1.899 54.020 52.037 0.140 0.000 0.635 217 A CB -0.952 18.108 19.000 0.100 0.000 0.810 217 A HN 0.536 nan 8.150 nan 0.000 0.446 218 A N -0.455 122.395 122.820 0.050 0.000 1.855 218 A HA -0.093 4.227 4.320 0.000 0.000 0.213 218 A C 2.025 179.592 177.584 -0.028 0.000 1.195 218 A CA 1.527 53.569 52.037 0.007 0.000 0.610 218 A CB -0.571 18.417 19.000 -0.020 0.000 0.837 218 A HN 0.624 nan 8.150 nan 0.000 0.444 219 E N -0.792 119.392 120.200 -0.027 0.000 2.130 219 E HA -0.219 4.131 4.350 0.000 0.000 0.196 219 E C 1.836 178.399 176.600 -0.062 0.000 0.998 219 E CA 1.613 57.988 56.400 -0.042 0.000 0.806 219 E CB -0.230 29.449 29.700 -0.034 0.000 0.738 219 E HN 0.483 nan 8.360 nan 0.000 0.459 220 T N -1.694 112.825 114.554 -0.059 0.000 3.051 220 T HA 0.016 4.367 4.350 0.000 0.000 0.269 220 T C 0.987 175.544 174.700 -0.239 0.000 1.127 220 T CA 1.358 63.395 62.100 -0.105 0.000 1.107 220 T CB -0.145 68.692 68.868 -0.051 0.000 0.898 220 T HN 0.512 nan 8.240 nan 0.000 0.517 221 G N 0.022 108.663 108.800 -0.264 0.000 2.198 221 G HA2 -0.086 3.874 3.960 0.000 0.000 0.156 221 G HA3 -0.086 3.874 3.960 0.000 0.000 0.156 221 G C -0.122 174.565 174.900 -0.355 0.000 1.012 221 G CA -0.392 44.527 45.100 -0.301 0.000 0.692 221 G HN 0.575 nan 8.290 nan 0.000 0.492 222 H N -0.694 118.349 119.070 -0.045 0.000 2.517 222 H HA 0.619 5.175 4.556 0.000 0.000 0.346 222 H C -0.206 175.084 175.328 -0.063 0.000 1.222 222 H CA -0.597 55.420 56.048 -0.052 0.000 1.314 222 H CB 1.953 31.685 29.762 -0.049 0.000 1.609 222 H HN 0.207 nan 8.280 nan 0.000 0.571 223 L N 2.067 123.337 121.223 0.078 0.000 2.255 223 L HA 0.236 4.577 4.340 0.000 0.000 0.289 223 L C -0.904 175.923 176.870 -0.072 0.000 1.046 223 L CA -0.364 54.449 54.840 -0.044 0.000 0.816 223 L CB 0.186 42.222 42.059 -0.038 0.000 1.197 223 L HN 0.238 nan 8.230 nan 0.000 0.427 224 V N 6.049 125.879 119.914 -0.140 0.000 2.435 224 V HA 0.444 4.564 4.120 0.000 0.000 0.290 224 V C -0.368 175.598 176.094 -0.213 0.000 1.030 224 V CA -0.344 61.906 62.300 -0.083 0.000 0.881 224 V CB 1.286 33.095 31.823 -0.023 0.000 0.983 224 V HN 0.528 nan 8.190 nan 0.000 0.445 225 F N 2.535 122.496 119.950 0.019 0.000 2.444 225 F HA 0.795 5.322 4.527 0.000 0.000 0.342 225 F C 0.751 176.562 175.800 0.018 0.000 1.121 225 F CA -0.165 57.848 58.000 0.021 0.000 0.997 225 F CB 2.045 41.058 39.000 0.022 0.000 1.130 225 F HN 0.634 nan 8.300 nan 0.000 0.454 226 G N 0.717 109.627 108.800 0.183 0.000 2.733 226 G HA2 0.717 4.677 3.960 0.000 0.000 0.288 226 G HA3 0.717 4.677 3.960 0.000 0.000 0.288 226 G C -1.311 173.634 174.900 0.075 0.000 1.373 226 G CA -0.849 44.308 45.100 0.096 0.000 0.895 226 G HN 0.583 nan 8.290 nan 0.000 0.479 227 T N -1.960 112.600 114.554 0.010 0.000 2.896 227 T HA 0.800 5.151 4.350 0.000 0.000 0.297 227 T C -0.708 173.937 174.700 -0.092 0.000 1.108 227 T CA -0.735 61.351 62.100 -0.023 0.000 1.004 227 T CB 1.880 70.725 68.868 -0.039 0.000 1.159 227 T HN 0.480 nan 8.240 nan 0.000 0.499 228 L N 0.301 121.459 121.223 -0.108 0.000 2.403 228 L HA 0.455 4.796 4.340 0.000 0.000 0.253 228 L C 0.222 176.981 176.870 -0.186 0.000 1.045 228 L CA -1.214 53.530 54.840 -0.160 0.000 0.845 228 L CB 2.383 44.410 42.059 -0.053 0.000 1.447 228 L HN 0.808 nan 8.230 nan 0.000 0.411 229 H N -0.340 118.738 119.070 0.014 0.000 2.536 229 H HA 0.078 4.634 4.556 0.000 0.000 0.276 229 H C 0.251 175.590 175.328 0.017 0.000 1.019 229 H CA 0.037 56.094 56.048 0.016 0.000 1.159 229 H CB -0.264 29.503 29.762 0.008 0.000 1.373 229 H HN 0.553 nan 8.280 nan 0.000 0.584 230 T N -0.799 113.815 114.554 0.100 0.000 2.813 230 T HA 0.142 4.492 4.350 0.000 0.000 0.297 230 T C 1.513 176.254 174.700 0.068 0.000 1.036 230 T CA -0.070 62.072 62.100 0.072 0.000 1.044 230 T CB 1.451 70.348 68.868 0.049 0.000 0.993 230 T HN 0.272 nan 8.240 nan 0.000 0.535 231 T N -2.880 111.706 114.554 0.053 0.000 3.044 231 T HA 0.404 4.754 4.350 0.000 0.000 0.260 231 T C 0.481 175.213 174.700 0.053 0.000 1.019 231 T CA 0.017 62.147 62.100 0.050 0.000 0.921 231 T CB -0.325 68.563 68.868 0.034 0.000 1.053 231 T HN 1.012 nan 8.240 nan 0.000 0.533 232 S N -0.785 114.949 115.700 0.056 0.000 2.588 232 S HA 0.765 5.235 4.470 0.000 0.000 0.269 232 S C 1.151 175.795 174.600 0.073 0.000 1.157 232 S CA -0.408 57.837 58.200 0.074 0.000 0.824 232 S CB 1.125 64.363 63.200 0.064 0.000 1.126 232 S HN 0.231 nan 8.310 nan 0.000 0.464 233 A N 1.519 124.391 122.820 0.088 0.000 1.908 233 A HA 0.213 4.534 4.320 0.000 0.000 0.218 233 A C 2.328 179.949 177.584 0.062 0.000 1.181 233 A CA 2.303 54.381 52.037 0.069 0.000 0.627 233 A CB -1.680 17.358 19.000 0.064 0.000 0.818 233 A HN 1.625 nan 8.150 nan 0.000 0.445 234 A N -0.126 122.739 122.820 0.076 0.000 1.845 234 A HA -0.195 4.125 4.320 0.000 0.000 0.215 234 A C 2.099 179.706 177.584 0.039 0.000 1.195 234 A CA 1.959 54.030 52.037 0.057 0.000 0.616 234 A CB -0.573 18.464 19.000 0.061 0.000 0.832 234 A HN 0.534 nan 8.150 nan 0.000 0.443 235 K N -0.824 119.596 120.400 0.034 0.000 2.113 235 K HA -0.130 4.191 4.320 0.000 0.000 0.208 235 K C 2.091 178.711 176.600 0.032 0.000 1.047 235 K CA 1.833 58.136 56.287 0.027 0.000 0.928 235 K CB -0.458 32.056 32.500 0.022 0.000 0.716 235 K HN 0.526 nan 8.250 nan 0.000 0.446 236 T N 1.474 116.050 114.554 0.037 0.000 2.708 236 T HA -0.109 4.241 4.350 0.000 0.000 0.266 236 T C 1.883 176.604 174.700 0.035 0.000 1.037 236 T CA 1.240 63.361 62.100 0.036 0.000 1.146 236 T CB -0.180 68.711 68.868 0.038 0.000 0.865 236 T HN 0.146 nan 8.240 nan 0.000 0.435 237 I N 1.189 121.779 120.570 0.033 0.000 2.252 237 I HA -0.155 4.015 4.170 0.000 0.000 0.245 237 I C 2.370 178.508 176.117 0.035 0.000 1.102 237 I CA 1.082 62.400 61.300 0.031 0.000 1.385 237 I CB -0.423 37.592 38.000 0.025 0.000 1.064 237 I HN 0.139 nan 8.210 nan 0.000 0.414 238 D N 0.788 121.207 120.400 0.033 0.000 2.106 238 D HA -0.247 4.393 4.640 0.000 0.000 0.191 238 D C 2.176 178.502 176.300 0.044 0.000 0.997 238 D CA 1.455 55.475 54.000 0.034 0.000 0.834 238 D CB -0.336 40.480 40.800 0.026 0.000 0.956 238 D HN 0.145 nan 8.370 nan 0.000 0.448 239 R N 1.061 121.585 120.500 0.040 0.000 2.083 239 R HA -0.106 4.234 4.340 0.000 0.000 0.237 239 R C 2.221 178.558 176.300 0.062 0.000 1.137 239 R CA 1.069 57.193 56.100 0.040 0.000 0.951 239 R CB -0.856 29.461 30.300 0.029 0.000 0.851 239 R HN 0.033 nan 8.270 nan 0.000 0.434 240 V N -0.158 119.800 119.914 0.073 0.000 2.380 240 V HA -0.258 3.863 4.120 0.000 0.000 0.251 240 V C 2.217 178.444 176.094 0.222 0.000 1.063 240 V CA 1.923 64.297 62.300 0.125 0.000 1.055 240 V CB -0.359 31.522 31.823 0.096 0.000 0.657 240 V HN 0.234 nan 8.190 nan 0.000 0.455 241 V N -0.544 119.461 119.914 0.151 0.000 2.379 241 V HA -0.131 3.989 4.120 0.000 0.000 0.243 241 V C 2.234 178.445 176.094 0.195 0.000 1.035 241 V CA 1.662 64.061 62.300 0.165 0.000 1.035 241 V CB -0.617 31.247 31.823 0.068 0.000 0.673 241 V HN 0.479 nan 8.190 nan 0.000 0.457 242 D N 1.071 121.539 120.400 0.114 0.000 2.133 242 D HA -0.189 4.451 4.640 0.000 0.000 0.192 242 D C 2.194 178.541 176.300 0.078 0.000 1.001 242 D CA 2.042 56.091 54.000 0.081 0.000 0.844 242 D CB -0.594 40.233 40.800 0.045 0.000 0.944 242 D HN 0.487 nan 8.370 nan 0.000 0.447 243 V N -1.639 118.304 119.914 0.048 0.000 2.688 243 V HA -0.156 3.964 4.120 0.000 0.000 0.256 243 V C 0.976 176.982 176.094 -0.147 0.000 1.084 243 V CA 0.889 63.138 62.300 -0.085 0.000 1.103 243 V CB -1.113 30.589 31.823 -0.202 0.000 0.688 243 V HN -0.109 nan 8.190 nan 0.000 0.480 244 F N 2.322 122.270 119.950 -0.003 0.000 2.375 244 F HA 0.582 5.109 4.527 0.000 0.000 0.333 244 F C -1.633 174.167 175.800 -0.000 0.000 1.104 244 F CA -2.648 55.350 58.000 -0.002 0.000 1.149 244 F CB 0.544 39.543 39.000 -0.003 0.000 1.190 244 F HN -0.023 nan 8.300 nan 0.000 0.533 245 P HA 0.048 nan 4.420 nan 0.000 0.272 245 P C -0.087 177.278 177.300 0.108 0.000 1.230 245 P CA 0.009 63.175 63.100 0.111 0.000 0.788 245 P CB 0.841 32.593 31.700 0.086 0.000 0.949 246 A N 3.042 125.902 122.820 0.067 0.000 1.884 246 A HA -0.255 4.065 4.320 0.000 0.000 0.219 246 A C 1.937 179.545 177.584 0.040 0.000 1.197 246 A CA 2.200 54.266 52.037 0.048 0.000 0.637 246 A CB -1.478 17.541 19.000 0.032 0.000 0.827 246 A HN 0.715 nan 8.150 nan 0.000 0.450 247 E N -0.027 120.196 120.200 0.039 0.000 2.273 247 E HA -0.251 4.099 4.350 0.000 0.000 0.198 247 E C 1.460 178.069 176.600 0.016 0.000 1.002 247 E CA 1.689 58.104 56.400 0.025 0.000 0.828 247 E CB -0.379 29.337 29.700 0.027 0.000 0.747 247 E HN 0.834 nan 8.360 nan 0.000 0.491 248 E N 0.347 120.566 120.200 0.032 0.000 2.489 248 E HA 0.059 4.410 4.350 0.000 0.000 0.204 248 E C 1.531 178.070 176.600 -0.102 0.000 1.006 248 E CA -0.189 56.201 56.400 -0.016 0.000 0.936 248 E CB 0.348 30.089 29.700 0.068 0.000 1.002 248 E HN 0.154 nan 8.360 nan 0.000 0.488 249 K N 0.362 120.743 120.400 -0.031 0.000 2.025 249 K HA -0.090 4.230 4.320 0.000 0.000 0.207 249 K C 2.135 178.682 176.600 -0.088 0.000 1.049 249 K CA 1.139 57.400 56.287 -0.044 0.000 0.933 249 K CB -0.063 32.450 32.500 0.023 0.000 0.714 249 K HN 0.043 nan 8.250 nan 0.000 0.438 250 A N 2.324 125.107 122.820 -0.062 0.000 1.883 250 A HA -0.234 4.086 4.320 0.000 0.000 0.217 250 A C 2.273 179.806 177.584 -0.085 0.000 1.186 250 A CA 2.170 54.172 52.037 -0.058 0.000 0.624 250 A CB -0.709 18.267 19.000 -0.039 0.000 0.822 250 A HN 0.482 nan 8.150 nan 0.000 0.444 251 M N -1.081 118.455 119.600 -0.108 0.000 2.159 251 M HA -0.060 4.421 4.480 0.000 0.000 0.263 251 M C 1.765 177.964 176.300 -0.169 0.000 1.063 251 M CA 2.194 57.422 55.300 -0.120 0.000 1.110 251 M CB -0.697 31.834 32.600 -0.114 0.000 1.374 251 M HN 0.029 nan 8.290 nan 0.000 0.411 252 V N 1.126 120.880 119.914 -0.268 0.000 2.343 252 V HA -0.240 3.880 4.120 0.000 0.000 0.247 252 V C 2.825 178.816 176.094 -0.172 0.000 1.051 252 V CA 2.431 64.532 62.300 -0.332 0.000 1.036 252 V CB -1.025 30.402 31.823 -0.660 0.000 0.654 252 V HN 0.606 nan 8.190 nan 0.000 0.451 253 R N 0.705 121.131 120.500 -0.124 0.000 2.083 253 R HA -0.201 4.140 4.340 0.000 0.000 0.237 253 R C 2.616 178.880 176.300 -0.061 0.000 1.137 253 R CA 2.155 58.214 56.100 -0.068 0.000 0.951 253 R CB -0.363 29.910 30.300 -0.045 0.000 0.851 253 R HN 0.690 nan 8.270 nan 0.000 0.434 254 S N 0.330 115.990 115.700 -0.068 0.000 2.345 254 S HA -0.182 4.288 4.470 0.000 0.000 0.220 254 S C 2.186 176.751 174.600 -0.057 0.000 1.031 254 S CA 1.332 59.499 58.200 -0.055 0.000 0.996 254 S CB -0.425 62.744 63.200 -0.052 0.000 0.882 254 S HN 0.330 nan 8.310 nan 0.000 0.445 255 M N 0.607 120.164 119.600 -0.072 0.000 2.089 255 M HA -0.130 4.350 4.480 0.000 0.000 0.257 255 M C 2.376 178.643 176.300 -0.055 0.000 1.071 255 M CA 1.837 57.097 55.300 -0.066 0.000 1.096 255 M CB -0.713 31.837 32.600 -0.083 0.000 1.330 255 M HN 0.401 nan 8.290 nan 0.000 0.403 256 L N 0.417 121.606 121.223 -0.057 0.000 2.046 256 L HA -0.177 4.163 4.340 0.000 0.000 0.208 256 L C 2.755 179.604 176.870 -0.034 0.000 1.077 256 L CA 2.317 57.133 54.840 -0.040 0.000 0.747 256 L CB -0.731 41.309 42.059 -0.032 0.000 0.896 256 L HN 0.428 nan 8.230 nan 0.000 0.432 257 S N -1.157 114.523 115.700 -0.034 0.000 2.370 257 S HA -0.197 4.273 4.470 0.000 0.000 0.226 257 S C 1.794 176.375 174.600 -0.031 0.000 1.033 257 S CA 1.258 59.441 58.200 -0.029 0.000 1.011 257 S CB -0.649 62.535 63.200 -0.027 0.000 0.852 257 S HN 0.554 nan 8.310 nan 0.000 0.457 258 E N 1.997 122.177 120.200 -0.035 0.000 2.072 258 E HA -0.046 4.304 4.350 0.000 0.000 0.190 258 E C 2.570 179.147 176.600 -0.038 0.000 0.982 258 E CA 1.547 57.926 56.400 -0.035 0.000 0.803 258 E CB -0.758 28.920 29.700 -0.037 0.000 0.755 258 E HN 0.830 nan 8.360 nan 0.000 0.453 259 S N 0.219 115.895 115.700 -0.040 0.000 2.503 259 S HA 0.052 4.522 4.470 0.000 0.000 0.217 259 S C 0.955 175.526 174.600 -0.049 0.000 0.999 259 S CA -0.428 57.745 58.200 -0.045 0.000 0.914 259 S CB -0.177 62.997 63.200 -0.044 0.000 0.782 259 S HN 0.088 nan 8.310 nan 0.000 0.520 260 L N 2.600 123.797 121.223 -0.042 0.000 2.462 260 L HA 0.300 4.640 4.340 0.000 0.000 0.272 260 L C 1.064 177.904 176.870 -0.049 0.000 1.166 260 L CA 0.451 55.264 54.840 -0.044 0.000 0.880 260 L CB 0.562 42.603 42.059 -0.030 0.000 1.142 260 L HN 0.135 nan 8.230 nan 0.000 0.473 261 Q N 2.211 121.973 119.800 -0.063 0.000 2.462 261 Q HA 0.262 4.602 4.340 0.000 0.000 0.224 261 Q C 0.150 176.117 176.000 -0.055 0.000 0.911 261 Q CA 0.503 56.269 55.803 -0.063 0.000 0.925 261 Q CB 0.730 29.418 28.738 -0.082 0.000 1.063 261 Q HN 0.716 nan 8.270 nan 0.000 0.572 262 S N -0.612 115.055 115.700 -0.054 0.000 2.565 262 S HA 0.553 5.024 4.470 0.000 0.000 0.269 262 S C -1.748 172.841 174.600 -0.017 0.000 1.153 262 S CA -0.601 57.575 58.200 -0.039 0.000 0.835 262 S CB 1.759 64.933 63.200 -0.044 0.000 1.122 262 S HN -0.096 nan 8.310 nan 0.000 0.462 263 V N 3.704 123.615 119.914 -0.005 0.000 2.638 263 V HA 0.601 4.721 4.120 0.000 0.000 0.306 263 V C -0.883 175.232 176.094 0.035 0.000 1.052 263 V CA -0.518 61.796 62.300 0.023 0.000 0.885 263 V CB 1.617 33.456 31.823 0.027 0.000 0.999 263 V HN 0.817 nan 8.190 nan 0.000 0.424 264 I N 3.431 124.046 120.570 0.075 0.000 2.420 264 I HA 0.414 4.584 4.170 0.000 0.000 0.282 264 I C -0.092 176.112 176.117 0.145 0.000 1.019 264 I CA -0.005 61.363 61.300 0.112 0.000 1.130 264 I CB 1.729 39.825 38.000 0.160 0.000 1.262 264 I HN 0.510 nan 8.210 nan 0.000 0.454 265 S N 5.876 121.656 115.700 0.134 0.000 2.475 265 S HA 0.541 5.011 4.470 0.000 0.000 0.298 265 S C -0.589 174.087 174.600 0.127 0.000 1.119 265 S CA -0.591 57.680 58.200 0.118 0.000 1.085 265 S CB 1.949 65.203 63.200 0.091 0.000 1.028 265 S HN 0.606 nan 8.310 nan 0.000 0.489 266 Q N 0.991 120.852 119.800 0.100 0.000 2.421 266 Q HA 0.700 5.041 4.340 0.000 0.000 0.280 266 Q C -1.345 174.656 176.000 0.001 0.000 1.085 266 Q CA -0.515 55.315 55.803 0.044 0.000 0.807 266 Q CB 2.272 31.076 28.738 0.109 0.000 1.405 266 Q HN 0.634 nan 8.270 nan 0.000 0.419 267 T N 1.414 115.929 114.554 -0.065 0.000 2.853 267 T HA 0.532 4.882 4.350 0.000 0.000 0.311 267 T C -1.669 172.989 174.700 -0.069 0.000 1.307 267 T CA -0.510 61.567 62.100 -0.039 0.000 1.019 267 T CB 0.998 69.855 68.868 -0.018 0.000 1.264 267 T HN 0.511 nan 8.240 nan 0.000 0.497 268 L N 3.953 125.155 121.223 -0.036 0.000 2.322 268 L HA 0.716 5.056 4.340 0.000 0.000 0.279 268 L C -0.531 176.325 176.870 -0.024 0.000 1.036 268 L CA -0.920 53.899 54.840 -0.034 0.000 0.807 268 L CB 1.484 43.534 42.059 -0.014 0.000 1.226 268 L HN 0.553 nan 8.230 nan 0.000 0.433 269 I N 1.743 122.298 120.570 -0.024 0.000 2.769 269 I HA 0.380 4.550 4.170 0.000 0.000 0.298 269 I C -0.128 175.983 176.117 -0.010 0.000 1.128 269 I CA -1.098 60.193 61.300 -0.015 0.000 1.031 269 I CB 2.195 40.185 38.000 -0.016 0.000 1.235 269 I HN 0.479 nan 8.210 nan 0.000 0.423 270 K N 3.548 123.945 120.400 -0.005 0.000 2.202 270 K HA 0.322 4.642 4.320 0.000 0.000 0.238 270 K C -0.220 176.379 176.600 -0.002 0.000 1.070 270 K CA -0.219 56.067 56.287 -0.003 0.000 0.859 270 K CB 0.584 33.083 32.500 -0.001 0.000 1.140 270 K HN 0.657 nan 8.250 nan 0.000 0.515 277 V N 0.255 120.162 119.914 -0.011 0.000 3.007 277 V HA 0.883 5.003 4.120 0.000 0.000 0.311 277 V C -1.168 174.903 176.094 -0.038 0.000 1.120 277 V CA -0.491 61.801 62.300 -0.013 0.000 0.980 277 V CB 2.029 33.849 31.823 -0.004 0.000 1.033 277 V HN 0.938 nan 8.190 nan 0.000 0.429 278 A N 4.320 127.108 122.820 -0.053 0.000 2.327 278 A HA 0.937 5.257 4.320 0.000 0.000 0.283 278 A C 0.065 177.479 177.584 -0.283 0.000 1.127 278 A CA 0.153 52.082 52.037 -0.180 0.000 0.810 278 A CB 1.035 19.923 19.000 -0.186 0.000 1.066 278 A HN 1.951 nan 8.150 nan 0.000 0.492 279 A N 2.301 124.896 122.820 -0.374 0.000 2.350 279 A HA 0.763 5.083 4.320 0.000 0.000 0.324 279 A C -0.654 176.664 177.584 -0.443 0.000 1.118 279 A CA -0.600 51.267 52.037 -0.283 0.000 0.783 279 A CB 0.840 19.783 19.000 -0.094 0.000 1.236 279 A HN 0.925 nan 8.150 nan 0.000 0.457 280 H N 0.917 120.045 119.070 0.096 0.000 2.679 280 H HA 0.361 4.917 4.556 -0.000 0.000 0.360 280 H C -0.994 174.372 175.328 0.064 0.000 1.105 280 H CA -0.457 55.656 56.048 0.107 0.000 1.196 280 H CB 2.077 31.953 29.762 0.189 0.000 1.636 280 H HN 0.862 nan 8.280 nan 0.000 0.531 281 E N 3.394 123.691 120.200 0.162 0.000 2.249 281 E HA 0.449 4.799 4.350 0.000 0.000 0.280 281 E C -0.941 175.703 176.600 0.074 0.000 1.016 281 E CA -0.545 55.916 56.400 0.101 0.000 0.830 281 E CB 0.837 30.597 29.700 0.099 0.000 1.081 281 E HN 0.458 nan 8.360 nan 0.000 0.395 282 I N 5.142 125.717 120.570 0.008 0.000 2.499 282 I HA 0.316 4.486 4.170 0.000 0.000 0.288 282 I C -0.434 175.649 176.117 -0.057 0.000 1.048 282 I CA -0.665 60.603 61.300 -0.053 0.000 1.062 282 I CB 1.750 39.657 38.000 -0.155 0.000 1.238 282 I HN 0.536 nan 8.210 nan 0.000 0.426 283 M N 7.299 126.872 119.600 -0.045 0.000 2.465 283 M HA 0.626 5.106 4.480 0.000 0.000 0.316 283 M C -1.788 174.481 176.300 -0.052 0.000 1.121 283 M CA -0.548 54.727 55.300 -0.042 0.000 0.934 283 M CB 2.305 34.896 32.600 -0.015 0.000 1.692 283 M HN 0.516 nan 8.290 nan 0.000 0.444 284 I N 2.372 122.909 120.570 -0.054 0.000 2.465 284 I HA 0.351 4.521 4.170 0.000 0.000 0.291 284 I C 0.687 176.779 176.117 -0.042 0.000 1.014 284 I CA -0.815 60.453 61.300 -0.054 0.000 1.093 284 I CB 2.204 40.165 38.000 -0.064 0.000 1.267 284 I HN 0.889 nan 8.210 nan 0.000 0.431 285 G N 4.336 113.113 108.800 -0.039 0.000 2.821 285 G HA2 0.265 4.226 3.960 0.000 0.000 0.289 285 G HA3 0.265 4.226 3.960 0.000 0.000 0.289 285 G C 0.375 175.256 174.900 -0.031 0.000 0.771 285 G CA -0.217 44.863 45.100 -0.033 0.000 1.908 285 G HN 0.646 nan 8.290 nan 0.000 0.539 286 T N 0.421 114.957 114.554 -0.029 0.000 2.899 286 T HA 0.440 4.790 4.350 0.000 0.000 0.284 286 T C -0.834 173.853 174.700 -0.022 0.000 1.004 286 T CA -1.651 60.434 62.100 -0.026 0.000 1.043 286 T CB 2.350 71.202 68.868 -0.027 0.000 1.013 286 T HN 0.070 nan 8.240 nan 0.000 0.518 287 P HA -0.249 nan 4.420 nan 0.000 0.217 287 P C 1.636 178.926 177.300 -0.016 0.000 1.158 287 P CA 2.037 65.126 63.100 -0.018 0.000 0.887 287 P CB -0.458 31.232 31.700 -0.017 0.000 0.792 288 A N -0.176 122.635 122.820 -0.016 0.000 1.865 288 A HA -0.189 4.131 4.320 0.000 0.000 0.217 288 A C 2.440 180.017 177.584 -0.013 0.000 1.191 288 A CA 1.888 53.917 52.037 -0.014 0.000 0.623 288 A CB -1.592 17.400 19.000 -0.015 0.000 0.826 288 A HN 0.144 nan 8.150 nan 0.000 0.444 289 I N -0.972 119.589 120.570 -0.015 0.000 2.226 289 I HA -0.277 3.893 4.170 0.000 0.000 0.245 289 I C 2.772 178.882 176.117 -0.012 0.000 1.100 289 I CA 1.416 62.709 61.300 -0.012 0.000 1.374 289 I CB -0.390 37.601 38.000 -0.015 0.000 1.057 289 I HN 0.309 nan 8.210 nan 0.000 0.413 290 R N 0.556 121.047 120.500 -0.016 0.000 2.091 290 R HA -0.193 4.147 4.340 0.000 0.000 0.238 290 R C 2.112 178.403 176.300 -0.014 0.000 1.136 290 R CA 1.736 57.826 56.100 -0.017 0.000 0.959 290 R CB -0.504 29.784 30.300 -0.020 0.000 0.856 290 R HN 0.346 nan 8.270 nan 0.000 0.437 291 N N 0.666 119.358 118.700 -0.013 0.000 2.069 291 N HA -0.116 4.624 4.740 0.000 0.000 0.191 291 N C 1.740 177.245 175.510 -0.008 0.000 1.031 291 N CA 1.063 54.106 53.050 -0.011 0.000 0.852 291 N CB -0.229 38.252 38.487 -0.010 0.000 1.018 291 N HN 0.127 nan 8.380 nan 0.000 0.423 292 L N 0.287 121.507 121.223 -0.005 0.000 2.013 292 L HA -0.199 4.141 4.340 0.000 0.000 0.212 292 L C 2.017 178.887 176.870 -0.000 0.000 1.073 292 L CA 1.111 55.950 54.840 -0.000 0.000 0.753 292 L CB -0.499 41.562 42.059 0.004 0.000 0.890 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 I N -0.738 119.830 120.570 -0.003 0.000 2.179 293 I HA -0.302 3.869 4.170 0.000 0.000 0.242 293 I C 2.865 178.977 176.117 -0.009 0.000 1.088 293 I CA 1.212 62.510 61.300 -0.005 0.000 1.357 293 I CB -0.377 37.618 38.000 -0.008 0.000 1.051 293 I HN 0.230 nan 8.210 nan 0.000 0.409 294 R N 1.228 121.720 120.500 -0.013 0.000 2.083 294 R HA -0.188 4.152 4.340 0.000 0.000 0.237 294 R C 1.873 178.165 176.300 -0.013 0.000 1.137 294 R CA 1.731 57.821 56.100 -0.016 0.000 0.951 294 R CB -0.072 30.217 30.300 -0.018 0.000 0.851 294 R HN 0.412 nan 8.270 nan 0.000 0.434 295 E N -0.210 119.984 120.200 -0.009 0.000 2.502 295 E HA -0.070 4.280 4.350 0.000 0.000 0.194 295 E C -0.333 176.265 176.600 -0.004 0.000 1.062 295 E CA 0.112 56.508 56.400 -0.007 0.000 0.867 295 E CB 0.283 29.980 29.700 -0.005 0.000 0.888 295 E HN 0.264 nan 8.360 nan 0.000 0.510 296 D N 0.823 121.222 120.400 -0.002 0.000 2.739 296 D HA -0.148 4.492 4.640 0.000 0.000 0.240 296 D C -0.418 175.885 176.300 0.005 0.000 1.114 296 D CA 0.730 54.730 54.000 0.002 0.000 0.695 296 D CB -0.896 39.905 40.800 0.001 0.000 1.078 296 D HN 0.243 nan 8.370 nan 0.000 0.434 297 K N -0.133 120.271 120.400 0.006 0.000 2.758 297 K HA 0.174 4.495 4.320 0.000 0.000 0.208 297 K C 1.416 178.025 176.600 0.015 0.000 1.091 297 K CA -0.230 56.062 56.287 0.009 0.000 1.059 297 K CB 1.256 33.760 32.500 0.007 0.000 0.801 297 K HN 0.044 nan 8.250 nan 0.000 0.470 298 V N 1.180 121.104 119.914 0.016 0.000 2.546 298 V HA -0.316 3.805 4.120 0.000 0.000 0.254 298 V C 2.145 178.259 176.094 0.034 0.000 1.076 298 V CA 2.378 64.692 62.300 0.024 0.000 1.087 298 V CB -0.304 31.533 31.823 0.023 0.000 0.674 298 V HN 0.495 nan 8.190 nan 0.000 0.470 299 A N -0.854 121.983 122.820 0.027 0.000 2.009 299 A HA -0.364 3.957 4.320 0.000 0.000 0.222 299 A C 2.030 179.644 177.584 0.049 0.000 1.175 299 A CA 2.425 54.481 52.037 0.031 0.000 0.651 299 A CB -0.554 18.458 19.000 0.019 0.000 0.815 299 A HN 0.738 nan 8.150 nan 0.000 0.459 300 Q N -1.644 118.181 119.800 0.042 0.000 2.435 300 Q HA 0.091 4.432 4.340 0.000 0.000 0.207 300 Q C 1.954 177.990 176.000 0.060 0.000 0.956 300 Q CA 0.736 56.567 55.803 0.047 0.000 0.917 300 Q CB -0.136 28.618 28.738 0.027 0.000 0.997 300 Q HN 0.824 nan 8.270 nan 0.000 0.497 301 M N -0.402 119.237 119.600 0.065 0.000 2.159 301 M HA -0.226 4.254 4.480 0.000 0.000 0.263 301 M C 1.769 178.116 176.300 0.077 0.000 1.063 301 M CA 1.437 56.770 55.300 0.056 0.000 1.110 301 M CB -0.073 32.558 32.600 0.051 0.000 1.374 301 M HN 0.272 nan 8.290 nan 0.000 0.411 302 Y N 0.705 121.005 120.300 -0.001 0.000 2.151 302 Y HA -0.370 4.180 4.550 0.001 0.000 0.284 302 Y C 2.647 178.546 175.900 -0.002 0.000 1.166 302 Y CA 2.427 60.527 58.100 0.000 0.000 1.163 302 Y CB -0.255 38.207 38.460 0.002 0.000 0.974 302 Y HN 0.510 nan 8.280 nan 0.000 0.511 303 S N -0.092 115.612 115.700 0.007 0.000 2.387 303 S HA -0.133 4.337 4.470 0.000 0.000 0.226 303 S C 2.203 176.749 174.600 -0.091 0.000 1.026 303 S CA 0.662 58.818 58.200 -0.074 0.000 0.972 303 S CB -0.981 62.224 63.200 0.008 0.000 0.814 303 S HN 0.509 nan 8.310 nan 0.000 0.477 304 A N 2.033 124.824 122.820 -0.049 0.000 1.940 304 A HA 0.009 4.330 4.320 0.000 0.000 0.219 304 A C 2.161 179.698 177.584 -0.080 0.000 1.176 304 A CA 1.547 53.554 52.037 -0.049 0.000 0.631 304 A CB -0.894 18.091 19.000 -0.025 0.000 0.814 304 A HN 0.586 nan 8.150 nan 0.000 0.446 305 I N -0.662 119.839 120.570 -0.115 0.000 2.179 305 I HA -0.328 3.842 4.170 0.000 0.000 0.242 305 I C 2.777 178.794 176.117 -0.167 0.000 1.088 305 I CA 1.626 62.841 61.300 -0.141 0.000 1.357 305 I CB -0.466 37.432 38.000 -0.169 0.000 1.051 305 I HN 0.418 nan 8.210 nan 0.000 0.409 306 Q N -0.009 119.650 119.800 -0.235 0.000 2.152 306 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 306 Q C 1.908 177.840 176.000 -0.113 0.000 0.985 306 Q CA 2.207 57.893 55.803 -0.195 0.000 0.863 306 Q CB -0.367 28.244 28.738 -0.211 0.000 0.904 306 Q HN 0.641 nan 8.270 nan 0.000 0.422 307 T N -3.651 110.848 114.554 -0.092 0.000 3.188 307 T HA 0.194 4.544 4.350 0.000 0.000 0.250 307 T C 1.095 175.761 174.700 -0.056 0.000 1.077 307 T CA 0.308 62.371 62.100 -0.062 0.000 0.967 307 T CB 0.485 69.325 68.868 -0.047 0.000 1.006 307 T HN 0.230 nan 8.240 nan 0.000 0.552 308 G N 0.172 108.933 108.800 -0.067 0.000 3.523 308 G HA2 0.452 4.412 3.960 0.000 0.000 0.270 308 G HA3 0.452 4.412 3.960 0.000 0.000 0.270 308 G C 1.182 176.046 174.900 -0.059 0.000 1.134 308 G CA -0.056 45.008 45.100 -0.059 0.000 0.825 308 G HN 0.486 nan 8.290 nan 0.000 0.534 309 G N 1.575 110.341 108.800 -0.056 0.000 2.469 309 G HA2 -0.284 3.677 3.960 0.000 0.000 0.219 309 G HA3 -0.284 3.677 3.960 0.000 0.000 0.219 309 G C 2.191 177.063 174.900 -0.047 0.000 1.150 309 G CA 1.779 46.848 45.100 -0.052 0.000 0.763 309 G HN 0.658 nan 8.290 nan 0.000 0.561 310 S N 0.703 116.378 115.700 -0.041 0.000 2.387 310 S HA -0.057 4.413 4.470 0.000 0.000 0.230 310 S C 2.158 176.733 174.600 -0.041 0.000 1.035 310 S CA 1.305 59.483 58.200 -0.036 0.000 1.014 310 S CB -0.390 62.792 63.200 -0.030 0.000 0.836 310 S HN 0.289 nan 8.310 nan 0.000 0.466 311 L N 1.028 122.223 121.223 -0.048 0.000 2.599 311 L HA 0.327 4.667 4.340 0.000 0.000 0.230 311 L C 1.813 178.639 176.870 -0.073 0.000 1.141 311 L CA 0.362 55.169 54.840 -0.055 0.000 0.877 311 L CB -0.533 41.495 42.059 -0.053 0.000 1.009 311 L HN 0.632 nan 8.230 nan 0.000 0.447 312 G N -0.426 108.329 108.800 -0.075 0.000 2.141 312 G HA2 -0.249 3.712 3.960 0.000 0.000 0.231 312 G HA3 -0.249 3.712 3.960 0.000 0.000 0.231 312 G C 0.289 175.121 174.900 -0.113 0.000 0.984 312 G CA -0.296 44.745 45.100 -0.098 0.000 0.660 312 G HN 0.175 nan 8.290 nan 0.000 0.525 313 M N 0.167 119.711 119.600 -0.094 0.000 2.226 313 M HA 0.502 4.982 4.480 0.000 0.000 0.324 313 M C 0.621 176.871 176.300 -0.083 0.000 1.112 313 M CA 0.482 55.727 55.300 -0.092 0.000 1.176 313 M CB 0.932 33.483 32.600 -0.082 0.000 1.430 313 M HN 0.568 nan 8.290 nan 0.000 0.462 314 Q N -0.130 119.624 119.800 -0.077 0.000 2.503 314 Q HA 0.386 4.726 4.340 0.000 0.000 0.268 314 Q C -1.249 174.717 176.000 -0.056 0.000 0.982 314 Q CA -1.012 54.753 55.803 -0.064 0.000 0.907 314 Q CB 0.946 29.664 28.738 -0.034 0.000 1.467 314 Q HN 0.747 nan 8.270 nan 0.000 0.394 315 T N -0.586 113.917 114.554 -0.085 0.000 2.828 315 T HA 0.191 4.541 4.350 0.000 0.000 0.290 315 T C 1.158 175.887 174.700 0.048 0.000 1.019 315 T CA -0.911 61.160 62.100 -0.048 0.000 1.031 315 T CB 0.783 69.556 68.868 -0.158 0.000 1.001 315 T HN 0.650 nan 8.240 nan 0.000 0.531 316 L N 0.568 121.858 121.223 0.112 0.000 1.990 316 L HA -0.137 4.203 4.340 0.000 0.000 0.213 316 L C 1.911 178.829 176.870 0.080 0.000 1.072 316 L CA 2.366 57.263 54.840 0.095 0.000 0.755 316 L CB -1.329 40.790 42.059 0.100 0.000 0.889 316 L HN 0.745 nan 8.230 nan 0.000 0.432 317 D N -0.462 120.003 120.400 0.109 0.000 2.123 317 D HA -0.248 4.392 4.640 0.000 0.000 0.196 317 D C 2.283 178.615 176.300 0.053 0.000 0.992 317 D CA 1.419 55.470 54.000 0.085 0.000 0.833 317 D CB -0.136 40.735 40.800 0.119 0.000 0.954 317 D HN 0.320 nan 8.370 nan 0.000 0.455 318 M N -0.149 119.473 119.600 0.037 0.000 2.065 318 M HA -0.194 4.286 4.480 0.000 0.000 0.259 318 M C 2.513 178.827 176.300 0.024 0.000 1.069 318 M CA 1.200 56.509 55.300 0.015 0.000 1.110 318 M CB -0.424 32.168 32.600 -0.013 0.000 1.328 318 M HN 0.229 nan 8.290 nan 0.000 0.405 319 C N 1.020 120.341 119.300 0.034 0.000 2.413 319 C HA -0.156 4.304 4.460 0.000 0.000 0.277 319 C C 2.556 177.570 174.990 0.039 0.000 1.265 319 C CA 0.904 59.950 59.018 0.047 0.000 1.752 319 C CB -1.126 26.658 27.740 0.074 0.000 1.998 319 C HN 0.532 nan 8.230 nan 0.000 0.489 320 L N 0.367 121.610 121.223 0.034 0.000 2.353 320 L HA -0.104 4.236 4.340 0.000 0.000 0.220 320 L C 2.482 179.366 176.870 0.022 0.000 1.133 320 L CA 1.333 56.188 54.840 0.025 0.000 0.798 320 L CB -0.556 41.517 42.059 0.025 0.000 0.922 320 L HN 0.446 nan 8.230 nan 0.000 0.445 321 K N 0.187 120.601 120.400 0.023 0.000 2.487 321 K HA 0.089 4.410 4.320 0.000 0.000 0.192 321 K C 1.092 177.702 176.600 0.017 0.000 1.027 321 K CA 0.180 56.478 56.287 0.018 0.000 1.054 321 K CB 0.099 32.609 32.500 0.016 0.000 0.824 321 K HN 0.272 nan 8.250 nan 0.000 0.510 331 R N 2.056 122.559 120.500 0.005 0.000 2.105 331 R HA -0.109 4.231 4.340 0.000 0.000 0.239 331 R C 1.391 177.694 176.300 0.005 0.000 1.135 331 R CA 2.475 58.578 56.100 0.006 0.000 0.967 331 R CB -0.312 29.992 30.300 0.006 0.000 0.861 331 R HN 0.821 nan 8.270 nan 0.000 0.442 332 E N 0.086 120.288 120.200 0.004 0.000 2.028 332 E HA -0.137 4.213 4.350 0.000 0.000 0.190 332 E C 1.845 178.446 176.600 0.003 0.000 0.984 332 E CA 1.227 57.629 56.400 0.003 0.000 0.800 332 E CB -0.124 29.578 29.700 0.003 0.000 0.758 332 E HN 0.379 nan 8.360 nan 0.000 0.448 333 N N 1.210 119.912 118.700 0.002 0.000 2.091 333 N HA -0.222 4.518 4.740 0.000 0.000 0.193 333 N C 1.695 177.206 175.510 0.002 0.000 1.021 333 N CA 1.538 54.589 53.050 0.001 0.000 0.862 333 N CB -0.583 37.904 38.487 0.001 0.000 1.018 333 N HN 0.192 nan 8.380 nan 0.000 0.429 334 A N 1.356 124.178 122.820 0.004 0.000 1.865 334 A HA -0.129 4.192 4.320 0.000 0.000 0.217 334 A C 2.175 179.764 177.584 0.007 0.000 1.191 334 A CA 1.394 53.435 52.037 0.006 0.000 0.623 334 A CB -0.291 18.714 19.000 0.009 0.000 0.826 334 A HN 0.081 nan 8.150 nan 0.000 0.444 335 R N -0.100 120.404 120.500 0.007 0.000 2.115 335 R HA -0.085 4.256 4.340 0.000 0.000 0.230 335 R C 1.953 178.256 176.300 0.004 0.000 1.111 335 R CA 1.163 57.267 56.100 0.007 0.000 0.976 335 R CB -0.968 29.336 30.300 0.006 0.000 0.870 335 R HN 0.827 nan 8.270 nan 0.000 0.445 336 E N 1.264 121.466 120.200 0.003 0.000 2.171 336 E HA -0.195 4.156 4.350 0.000 0.000 0.197 336 E C 0.484 177.085 176.600 0.001 0.000 0.997 336 E CA 1.298 57.699 56.400 0.001 0.000 0.810 336 E CB 0.178 29.878 29.700 -0.000 0.000 0.738 336 E HN 0.262 nan 8.360 nan 0.000 0.467 337 K N -0.580 119.822 120.400 0.003 0.000 2.387 337 K HA 0.270 4.590 4.320 0.000 0.000 0.203 337 K C -0.148 176.458 176.600 0.010 0.000 1.030 337 K CA -0.072 56.217 56.287 0.004 0.000 1.099 337 K CB 1.328 33.829 32.500 0.002 0.000 0.863 337 K HN -0.011 nan 8.250 nan 0.000 0.529 338 A N 1.493 124.320 122.820 0.011 0.000 2.327 338 A HA 0.140 4.460 4.320 0.000 0.000 0.283 338 A C 1.032 178.623 177.584 0.011 0.000 1.127 338 A CA -0.333 51.716 52.037 0.020 0.000 0.810 338 A CB 0.767 19.781 19.000 0.022 0.000 1.066 338 A HN 0.169 nan 8.150 nan 0.000 0.492 339 K N 1.450 121.859 120.400 0.016 0.000 2.063 339 K HA -0.054 4.266 4.320 0.000 0.000 0.208 339 K C -0.140 176.445 176.600 -0.024 0.000 1.048 339 K CA 1.378 57.652 56.287 -0.021 0.000 0.928 339 K CB -0.178 32.288 32.500 -0.058 0.000 0.713 339 K HN 0.740 nan 8.250 nan 0.000 0.442 340 I N 3.254 123.828 120.570 0.006 0.000 2.502 340 I HA 0.229 4.399 4.170 0.000 0.000 0.276 340 I C -2.419 173.707 176.117 0.014 0.000 1.057 340 I CA -2.366 58.938 61.300 0.007 0.000 1.163 340 I CB 1.623 39.638 38.000 0.025 0.000 1.288 340 I HN -0.021 nan 8.210 nan 0.000 0.479 341 P HA 0.133 nan 4.420 nan 0.000 0.271 341 P C -0.809 176.497 177.300 0.010 0.000 1.233 341 P CA 0.351 63.456 63.100 0.008 0.000 0.764 341 P CB 0.653 32.355 31.700 0.003 0.000 0.825 342 E N 0.000 120.207 120.200 0.012 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.407 56.400 0.012 0.000 0.976 342 E CB 0.000 29.710 29.700 0.016 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440