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 2x32_1_A DATA FIRST_RESID 0 DATA SEQUENCE HLAYSLDATA SFLNFVSSKK THVLETHRFD VLSGGISTAG EAQLVIDLNS DATA SEQUENCE VNTGIDVRNG RMRDYLFETA TYSVATVTVP VDLAAVAGLA VGEDMLVDVS DATA SEQUENCE ATLDLHGVPG VIDTQLNVQR LSATRIMVQN QSPLLIKAAD YSLEAGIETL DATA SEQUENCE RNLASLNVIS TTVPVDFVLF YEAP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.004 0.000 0.993 0 H CA 0.000 56.048 56.048 0.000 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 1 L N 2.694 123.920 121.223 0.004 0.000 2.313 1 L HA 0.679 5.023 4.340 0.006 0.000 0.283 1 L C 1.633 178.493 176.870 -0.018 0.000 1.013 1 L CA -0.176 54.673 54.840 0.016 0.000 0.816 1 L CB 1.954 44.033 42.059 0.035 0.000 1.236 1 L HN 0.923 nan 8.230 nan 0.000 0.419 2 A N 3.423 126.236 122.820 -0.011 0.000 1.975 2 A HA 0.118 4.442 4.320 0.006 0.000 0.215 2 A C 0.130 177.497 177.584 -0.362 0.000 1.170 2 A CA 1.128 53.086 52.037 -0.133 0.000 0.656 2 A CB 0.111 19.106 19.000 -0.009 0.000 0.821 2 A HN 0.599 nan 8.150 nan 0.000 0.449 3 Y N -2.027 118.292 120.300 0.032 0.000 2.562 3 Y HA 0.566 5.119 4.550 0.005 0.000 0.345 3 Y C 0.021 176.009 175.900 0.146 0.000 1.045 3 Y CA -0.673 57.482 58.100 0.092 0.000 1.028 3 Y CB 1.822 40.345 38.460 0.106 0.000 1.297 3 Y HN -0.027 nan 8.280 nan 0.000 0.463 4 S N 1.815 117.713 115.700 0.329 0.000 2.503 4 S HA 0.541 5.015 4.470 0.006 0.000 0.301 4 S C -1.335 173.402 174.600 0.230 0.000 1.087 4 S CA -0.613 57.733 58.200 0.243 0.000 1.042 4 S CB 0.806 64.081 63.200 0.125 0.000 1.043 4 S HN 0.608 nan 8.310 nan 0.000 0.489 5 L N 3.913 125.191 121.223 0.092 0.000 2.455 5 L HA 0.301 4.645 4.340 0.006 0.000 0.272 5 L C -0.005 176.816 176.870 -0.083 0.000 1.174 5 L CA 0.356 55.062 54.840 -0.224 0.000 0.869 5 L CB 0.462 42.341 42.059 -0.299 0.000 1.130 5 L HN 0.639 nan 8.230 nan 0.000 0.474 6 D N 4.216 124.574 120.400 -0.070 0.000 2.402 6 D HA 0.185 4.828 4.640 0.006 0.000 0.235 6 D C 0.807 177.105 176.300 -0.004 0.000 1.226 6 D CA 0.508 54.506 54.000 -0.003 0.000 0.918 6 D CB 1.373 42.196 40.800 0.037 0.000 1.043 6 D HN 0.704 nan 8.370 nan 0.000 0.506 7 A N 3.054 125.869 122.820 -0.008 0.000 1.969 7 A HA -0.139 4.185 4.320 0.006 0.000 0.218 7 A C 2.091 179.697 177.584 0.036 0.000 1.169 7 A CA 1.719 53.759 52.037 0.004 0.000 0.635 7 A CB -0.470 18.532 19.000 0.003 0.000 0.810 7 A HN 0.577 nan 8.150 nan 0.000 0.445 8 T N -0.931 113.639 114.554 0.026 0.000 2.812 8 T HA 0.058 4.412 4.350 0.006 0.000 0.264 8 T C 1.842 176.571 174.700 0.048 0.000 1.042 8 T CA 1.852 63.970 62.100 0.031 0.000 1.140 8 T CB -0.377 68.496 68.868 0.008 0.000 0.870 8 T HN 0.482 nan 8.240 nan 0.000 0.445 9 A N 0.673 123.510 122.820 0.029 0.000 2.119 9 A HA 0.371 4.695 4.320 0.006 0.000 0.216 9 A C 1.562 179.318 177.584 0.287 0.000 1.152 9 A CA 0.193 52.237 52.037 0.012 0.000 0.708 9 A CB -0.192 18.618 19.000 -0.316 0.000 0.805 9 A HN 0.499 nan 8.150 nan 0.000 0.460 10 S N -0.499 115.373 115.700 0.286 0.000 2.610 10 S HA 0.625 5.099 4.470 0.006 0.000 0.273 10 S C -0.495 174.287 174.600 0.304 0.000 1.274 10 S CA -0.256 58.117 58.200 0.288 0.000 1.023 10 S CB 0.669 63.920 63.200 0.085 0.000 0.962 10 S HN 0.608 nan 8.310 nan 0.000 0.523 11 F N 0.452 120.497 119.950 0.158 0.000 2.645 11 F HA 0.821 5.352 4.527 0.005 0.000 0.310 11 F C -1.687 174.228 175.800 0.192 0.000 1.102 11 F CA -1.343 56.748 58.000 0.151 0.000 0.952 11 F CB 1.129 40.209 39.000 0.133 0.000 1.326 11 F HN 0.472 nan 8.300 nan 0.000 0.456 12 L N 3.944 125.414 121.223 0.413 0.000 2.505 12 L HA 0.545 4.889 4.340 0.006 0.000 0.266 12 L C -1.909 175.275 176.870 0.524 0.000 0.954 12 L CA -0.357 54.719 54.840 0.393 0.000 0.852 12 L CB 1.705 43.939 42.059 0.291 0.000 1.282 12 L HN 0.965 nan 8.230 nan 0.000 0.403 13 N N 3.407 122.405 118.700 0.496 0.000 2.509 13 N HA 0.647 5.390 4.740 0.006 0.000 0.280 13 N C -1.505 174.253 175.510 0.412 0.000 1.306 13 N CA -0.599 52.670 53.050 0.365 0.000 0.782 13 N CB 2.546 41.149 38.487 0.194 0.000 1.493 13 N HN 0.427 nan 8.380 nan 0.000 0.498 14 F N -2.463 117.571 119.950 0.141 0.000 2.631 14 F HA 0.712 5.243 4.527 0.006 0.000 0.308 14 F C -1.783 174.072 175.800 0.091 0.000 1.097 14 F CA -1.067 57.021 58.000 0.146 0.000 0.952 14 F CB 1.301 40.426 39.000 0.208 0.000 1.307 14 F HN 0.143 nan 8.300 nan 0.000 0.450 15 V N 2.477 122.505 119.914 0.190 0.000 2.448 15 V HA 0.594 4.718 4.120 0.006 0.000 0.295 15 V C -0.269 175.914 176.094 0.149 0.000 1.025 15 V CA -0.524 61.784 62.300 0.013 0.000 0.859 15 V CB 1.450 33.270 31.823 -0.005 0.000 0.988 15 V HN 1.042 nan 8.190 nan 0.000 0.431 16 S N 3.181 118.952 115.700 0.118 0.000 2.617 16 S HA 0.744 5.218 4.470 0.006 0.000 0.283 16 S C -0.191 174.451 174.600 0.070 0.000 1.189 16 S CA -0.586 57.724 58.200 0.183 0.000 1.036 16 S CB 1.800 65.181 63.200 0.302 0.000 1.014 16 S HN 0.745 nan 8.310 nan 0.000 0.522 17 S N 0.876 116.622 115.700 0.076 0.000 2.532 17 S HA 0.610 5.084 4.470 0.006 0.000 0.299 17 S C -0.959 173.671 174.600 0.051 0.000 1.105 17 S CA -0.914 57.308 58.200 0.037 0.000 1.018 17 S CB 0.447 63.691 63.200 0.074 0.000 1.021 17 S HN 0.939 nan 8.310 nan 0.000 0.483 18 K N 3.237 123.656 120.400 0.031 0.000 2.395 18 K HA 0.654 4.978 4.320 0.006 0.000 0.247 18 K C -0.248 176.370 176.600 0.031 0.000 0.973 18 K CA -0.915 55.392 56.287 0.034 0.000 0.828 18 K CB 1.291 33.809 32.500 0.029 0.000 1.272 18 K HN 0.663 nan 8.250 nan 0.000 0.439 19 K N -0.429 119.989 120.400 0.031 0.000 1.882 19 K HA -0.193 4.131 4.320 0.006 0.000 0.199 19 K C -0.533 176.095 176.600 0.047 0.000 1.562 19 K CA 1.940 58.245 56.287 0.030 0.000 0.515 19 K CB -1.745 30.768 32.500 0.021 0.000 0.682 19 K HN 0.832 nan 8.250 nan 0.000 0.843 20 T N 1.610 116.194 114.554 0.049 0.000 3.162 20 T HA 0.194 4.547 4.350 0.006 0.000 0.316 20 T C -0.293 174.486 174.700 0.132 0.000 1.182 20 T CA 0.483 62.629 62.100 0.076 0.000 1.015 20 T CB -0.118 68.783 68.868 0.056 0.000 1.089 20 T HN 0.660 nan 8.240 nan 0.000 0.646 21 H N 1.304 120.379 119.070 0.009 0.000 2.626 21 H HA -0.155 4.405 4.556 0.006 0.000 0.317 21 H C -0.579 174.750 175.328 0.003 0.000 1.140 21 H CA 0.011 56.064 56.048 0.008 0.000 1.134 21 H CB -1.922 27.843 29.762 0.006 0.000 1.486 21 H HN 0.406 nan 8.280 nan 0.000 0.417 22 V N 3.068 122.946 119.914 -0.061 0.000 2.353 22 V HA 0.193 4.317 4.120 0.006 0.000 0.264 22 V C 0.291 176.302 176.094 -0.140 0.000 1.049 22 V CA -0.582 61.659 62.300 -0.098 0.000 0.896 22 V CB 0.797 32.597 31.823 -0.038 0.000 1.025 22 V HN 0.206 nan 8.190 nan 0.000 0.475 23 L N 5.624 126.715 121.223 -0.219 0.000 2.307 23 L HA 0.565 4.909 4.340 0.006 0.000 0.282 23 L C 0.239 177.001 176.870 -0.181 0.000 1.051 23 L CA 0.012 54.725 54.840 -0.211 0.000 0.804 23 L CB 1.169 43.061 42.059 -0.278 0.000 1.197 23 L HN 0.645 nan 8.230 nan 0.000 0.431 24 E N 1.102 121.173 120.200 -0.216 0.000 2.275 24 E HA 0.425 4.779 4.350 0.006 0.000 0.270 24 E C -1.114 175.104 176.600 -0.638 0.000 0.882 24 E CA -0.652 55.537 56.400 -0.352 0.000 0.758 24 E CB 1.906 31.430 29.700 -0.294 0.000 1.195 24 E HN 0.420 nan 8.360 nan 0.000 0.419 25 T N 2.391 116.597 114.554 -0.580 0.000 2.744 25 T HA 0.311 4.665 4.350 0.006 0.000 0.291 25 T C -0.676 173.564 174.700 -0.766 0.000 0.957 25 T CA -0.398 61.354 62.100 -0.580 0.000 1.002 25 T CB 0.209 68.896 68.868 -0.302 0.000 0.919 25 T HN 0.335 nan 8.240 nan 0.000 0.468 26 H N 1.425 120.145 119.070 -0.584 0.000 2.651 26 H HA 0.761 5.321 4.556 0.006 0.000 0.353 26 H C 0.086 175.025 175.328 -0.648 0.000 1.178 26 H CA -1.104 54.494 56.048 -0.749 0.000 1.224 26 H CB 1.426 30.392 29.762 -1.327 0.000 1.702 26 H HN 0.372 nan 8.280 nan 0.000 0.550 27 R N 0.615 120.938 120.500 -0.296 0.000 2.744 27 R HA 0.375 4.719 4.340 0.006 0.000 0.279 27 R C -1.510 174.691 176.300 -0.165 0.000 0.977 27 R CA -0.823 55.217 56.100 -0.101 0.000 0.906 27 R CB 1.665 31.947 30.300 -0.029 0.000 1.197 27 R HN 0.364 nan 8.270 nan 0.000 0.463 28 F N 1.279 121.368 119.950 0.232 0.000 2.385 28 F HA 0.222 4.752 4.527 0.006 0.000 0.360 28 F C 0.866 176.734 175.800 0.114 0.000 1.122 28 F CA -0.533 57.562 58.000 0.158 0.000 1.090 28 F CB 1.337 40.401 39.000 0.107 0.000 1.150 28 F HN 0.492 nan 8.300 nan 0.000 0.472 29 D N 1.807 122.349 120.400 0.235 0.000 2.317 29 D HA 0.016 4.660 4.640 0.006 0.000 0.211 29 D C 0.193 176.574 176.300 0.136 0.000 0.966 29 D CA 0.982 55.074 54.000 0.153 0.000 0.876 29 D CB 0.437 41.297 40.800 0.100 0.000 0.927 29 D HN 0.078 nan 8.370 nan 0.000 0.519 30 V N 1.848 121.848 119.914 0.143 0.000 2.443 30 V HA 0.359 4.483 4.120 0.006 0.000 0.293 30 V C -0.226 175.898 176.094 0.051 0.000 1.021 30 V CA -0.637 61.712 62.300 0.082 0.000 0.848 30 V CB 2.109 33.967 31.823 0.057 0.000 0.998 30 V HN -0.101 nan 8.190 nan 0.000 0.424 31 L N 4.291 125.531 121.223 0.028 0.000 2.370 31 L HA 0.894 5.238 4.340 0.006 0.000 0.266 31 L C -0.001 176.851 176.870 -0.030 0.000 1.002 31 L CA -0.341 54.488 54.840 -0.019 0.000 0.818 31 L CB 2.507 44.556 42.059 -0.015 0.000 1.325 31 L HN 0.768 nan 8.230 nan 0.000 0.418 32 S N 0.239 115.910 115.700 -0.049 0.000 2.651 32 S HA 1.030 5.504 4.470 0.006 0.000 0.279 32 S C -0.492 174.091 174.600 -0.029 0.000 1.148 32 S CA -0.181 57.998 58.200 -0.034 0.000 0.837 32 S CB 2.622 65.811 63.200 -0.019 0.000 1.138 32 S HN 1.143 nan 8.310 nan 0.000 0.478 33 G N -1.161 107.644 108.800 0.009 0.000 2.343 33 G HA2 0.616 4.580 3.960 0.006 0.000 0.289 33 G HA3 0.616 4.580 3.960 0.006 0.000 0.289 33 G C -0.447 174.557 174.900 0.173 0.000 1.295 33 G CA 0.076 45.224 45.100 0.079 0.000 0.869 33 G HN 2.024 nan 8.290 nan 0.000 0.522 34 G N -1.543 107.426 108.800 0.281 0.000 2.349 34 G HA2 0.624 4.588 3.960 0.006 0.000 0.294 34 G HA3 0.624 4.588 3.960 0.006 0.000 0.294 34 G C -1.841 173.141 174.900 0.138 0.000 1.380 34 G CA -0.454 44.820 45.100 0.290 0.000 0.811 34 G HN 1.072 nan 8.290 nan 0.000 0.519 35 I N 1.710 122.337 120.570 0.096 0.000 2.447 35 I HA 0.379 4.553 4.170 0.006 0.000 0.287 35 I C 0.694 176.848 176.117 0.062 0.000 1.023 35 I CA -0.823 60.478 61.300 0.003 0.000 1.083 35 I CB 2.079 40.032 38.000 -0.078 0.000 1.245 35 I HN 0.645 nan 8.210 nan 0.000 0.434 36 S N 2.206 117.921 115.700 0.025 0.000 2.614 36 S HA 0.106 4.579 4.470 0.006 0.000 0.265 36 S C 1.335 175.951 174.600 0.025 0.000 1.303 36 S CA 0.059 58.273 58.200 0.023 0.000 1.000 36 S CB 1.257 64.462 63.200 0.009 0.000 0.935 36 S HN 0.802 nan 8.310 nan 0.000 0.551 37 T N -1.840 112.723 114.554 0.015 0.000 3.007 37 T HA 0.017 4.370 4.350 0.006 0.000 0.270 37 T C 1.514 176.218 174.700 0.008 0.000 1.107 37 T CA 0.749 62.855 62.100 0.010 0.000 1.118 37 T CB -0.673 68.194 68.868 -0.002 0.000 0.889 37 T HN 0.903 nan 8.240 nan 0.000 0.506 38 A N 0.747 123.569 122.820 0.004 0.000 2.238 38 A HA 0.596 4.919 4.320 0.006 0.000 0.208 38 A C 1.880 179.462 177.584 -0.004 0.000 1.177 38 A CA 0.374 52.411 52.037 -0.000 0.000 0.804 38 A CB -1.019 17.979 19.000 -0.003 0.000 0.823 38 A HN 1.372 nan 8.150 nan 0.000 0.482 39 G N -0.546 108.253 108.800 -0.002 0.000 2.142 39 G HA2 -0.226 3.738 3.960 0.006 0.000 0.225 39 G HA3 -0.226 3.738 3.960 0.006 0.000 0.225 39 G C -0.147 174.735 174.900 -0.030 0.000 1.015 39 G CA 0.297 45.389 45.100 -0.013 0.000 0.716 39 G HN 0.737 nan 8.290 nan 0.000 0.508 40 E N 0.432 120.615 120.200 -0.027 0.000 2.109 40 E HA 0.670 5.024 4.350 0.006 0.000 0.278 40 E C 0.543 177.109 176.600 -0.056 0.000 0.954 40 E CA -0.142 56.236 56.400 -0.038 0.000 0.779 40 E CB 0.729 30.414 29.700 -0.024 0.000 1.093 40 E HN 0.707 nan 8.360 nan 0.000 0.401 41 A N 4.693 127.457 122.820 -0.093 0.000 2.309 41 A HA 0.382 4.706 4.320 0.006 0.000 0.298 41 A C -0.482 177.054 177.584 -0.081 0.000 1.165 41 A CA -0.396 51.558 52.037 -0.139 0.000 0.821 41 A CB 0.833 19.689 19.000 -0.240 0.000 1.102 41 A HN 0.744 nan 8.150 nan 0.000 0.500 42 Q N 0.130 119.910 119.800 -0.034 0.000 2.397 42 Q HA 0.604 4.948 4.340 0.006 0.000 0.275 42 Q C -1.755 174.264 176.000 0.032 0.000 1.090 42 Q CA -0.808 54.987 55.803 -0.013 0.000 0.809 42 Q CB 2.675 31.410 28.738 -0.005 0.000 1.362 42 Q HN 0.628 nan 8.270 nan 0.000 0.431 43 L N 1.844 123.046 121.223 -0.034 0.000 2.376 43 L HA 0.547 4.891 4.340 0.006 0.000 0.275 43 L C -1.698 175.107 176.870 -0.109 0.000 0.987 43 L CA -0.614 54.186 54.840 -0.066 0.000 0.828 43 L CB 1.987 43.952 42.059 -0.156 0.000 1.249 43 L HN 0.421 nan 8.230 nan 0.000 0.409 44 V N 6.628 126.482 119.914 -0.099 0.000 2.384 44 V HA 0.482 4.606 4.120 0.006 0.000 0.287 44 V C 0.018 176.014 176.094 -0.164 0.000 1.020 44 V CA -0.361 61.866 62.300 -0.121 0.000 0.850 44 V CB 1.472 33.247 31.823 -0.080 0.000 0.987 44 V HN 0.607 nan 8.190 nan 0.000 0.436 45 I N 3.824 124.243 120.570 -0.251 0.000 2.330 45 I HA 0.301 4.475 4.170 0.006 0.000 0.289 45 I C -0.074 175.822 176.117 -0.369 0.000 1.001 45 I CA -0.328 60.751 61.300 -0.369 0.000 1.193 45 I CB 1.429 39.055 38.000 -0.623 0.000 1.345 45 I HN 0.531 nan 8.210 nan 0.000 0.461 46 D N 7.024 127.284 120.400 -0.234 0.000 2.359 46 D HA 0.122 4.766 4.640 0.006 0.000 0.250 46 D C 0.826 177.043 176.300 -0.138 0.000 1.264 46 D CA 0.130 54.047 54.000 -0.139 0.000 0.911 46 D CB 0.895 41.676 40.800 -0.032 0.000 1.056 46 D HN 0.462 nan 8.370 nan 0.000 0.499 47 L N 3.282 124.378 121.223 -0.212 0.000 2.376 47 L HA -0.044 4.300 4.340 0.006 0.000 0.219 47 L C 1.771 178.699 176.870 0.096 0.000 1.133 47 L CA 0.242 54.956 54.840 -0.209 0.000 0.816 47 L CB -0.240 41.593 42.059 -0.377 0.000 0.933 47 L HN 0.382 nan 8.230 nan 0.000 0.449 48 N N -0.093 118.655 118.700 0.079 0.000 2.520 48 N HA -0.105 4.639 4.740 0.006 0.000 0.185 48 N C 1.744 177.337 175.510 0.138 0.000 1.068 48 N CA 1.286 54.403 53.050 0.112 0.000 0.911 48 N CB 0.075 38.601 38.487 0.065 0.000 0.961 48 N HN 0.334 nan 8.380 nan 0.000 0.446 49 S N -0.554 115.257 115.700 0.184 0.000 2.634 49 S HA 0.094 4.568 4.470 0.006 0.000 0.221 49 S C 0.665 175.407 174.600 0.237 0.000 0.952 49 S CA -0.504 57.811 58.200 0.193 0.000 0.930 49 S CB -0.252 63.054 63.200 0.177 0.000 0.780 49 S HN -0.026 nan 8.310 nan 0.000 0.498 50 V N 2.989 123.069 119.914 0.276 0.000 2.720 50 V HA 0.216 4.340 4.120 0.006 0.000 0.307 50 V C -0.289 175.830 176.094 0.042 0.000 1.071 50 V CA 0.351 62.704 62.300 0.088 0.000 1.199 50 V CB 0.511 32.473 31.823 0.231 0.000 0.900 50 V HN 0.671 nan 8.190 nan 0.000 0.494 51 N N 3.581 122.258 118.700 -0.038 0.000 2.577 51 N HA 0.261 5.005 4.740 0.006 0.000 0.275 51 N C 0.232 175.721 175.510 -0.034 0.000 1.091 51 N CA 0.202 53.242 53.050 -0.018 0.000 0.843 51 N CB 1.978 40.464 38.487 -0.003 0.000 1.295 51 N HN 0.795 nan 8.380 nan 0.000 0.530 52 T N -0.503 114.044 114.554 -0.012 0.000 3.069 52 T HA 0.285 4.639 4.350 0.006 0.000 0.252 52 T C 1.172 175.907 174.700 0.059 0.000 1.053 52 T CA 0.591 62.734 62.100 0.071 0.000 0.964 52 T CB -0.054 68.757 68.868 -0.094 0.000 1.005 52 T HN 0.594 nan 8.240 nan 0.000 0.532 53 G N 1.498 110.306 108.800 0.014 0.000 2.179 53 G HA2 -0.201 3.763 3.960 0.006 0.000 0.260 53 G HA3 -0.201 3.763 3.960 0.006 0.000 0.260 53 G C -0.011 174.890 174.900 0.003 0.000 0.977 53 G CA 0.300 45.401 45.100 0.002 0.000 0.641 53 G HN 0.674 nan 8.290 nan 0.000 0.533 54 I N 0.853 121.427 120.570 0.006 0.000 2.468 54 I HA 0.275 4.449 4.170 0.006 0.000 0.285 54 I C 0.431 176.551 176.117 0.005 0.000 1.039 54 I CA -0.977 60.327 61.300 0.005 0.000 1.074 54 I CB 1.581 39.585 38.000 0.006 0.000 1.228 54 I HN -0.130 nan 8.210 nan 0.000 0.436 55 D N 3.809 124.214 120.400 0.008 0.000 2.117 55 D HA -0.119 4.525 4.640 0.006 0.000 0.197 55 D C 2.085 178.392 176.300 0.012 0.000 0.987 55 D CA 1.298 55.304 54.000 0.011 0.000 0.829 55 D CB 0.422 41.228 40.800 0.011 0.000 0.961 55 D HN 0.341 nan 8.370 nan 0.000 0.460 56 V N 1.241 121.163 119.914 0.014 0.000 2.332 56 V HA -0.247 3.877 4.120 0.006 0.000 0.248 56 V C 2.598 178.705 176.094 0.021 0.000 1.055 56 V CA 1.667 63.979 62.300 0.021 0.000 1.038 56 V CB -0.479 31.358 31.823 0.023 0.000 0.651 56 V HN 0.117 nan 8.190 nan 0.000 0.450 57 R N 0.274 120.780 120.500 0.011 0.000 2.075 57 R HA -0.148 4.196 4.340 0.006 0.000 0.232 57 R C 2.223 178.517 176.300 -0.009 0.000 1.126 57 R CA 1.684 57.784 56.100 -0.001 0.000 0.963 57 R CB -0.257 30.032 30.300 -0.018 0.000 0.858 57 R HN 0.546 nan 8.270 nan 0.000 0.435 58 N N 0.104 118.803 118.700 -0.003 0.000 2.104 58 N HA -0.143 4.601 4.740 0.006 0.000 0.190 58 N C 1.708 177.232 175.510 0.022 0.000 1.024 58 N CA 1.651 54.710 53.050 0.015 0.000 0.853 58 N CB -0.740 37.763 38.487 0.026 0.000 1.008 58 N HN 0.425 nan 8.380 nan 0.000 0.424 59 G N 1.055 109.861 108.800 0.009 0.000 2.402 59 G HA2 -0.229 3.735 3.960 0.006 0.000 0.216 59 G HA3 -0.229 3.735 3.960 0.006 0.000 0.216 59 G C 1.735 176.600 174.900 -0.059 0.000 1.162 59 G CA 0.414 45.504 45.100 -0.015 0.000 0.777 59 G HN 0.295 nan 8.290 nan 0.000 0.539 60 R N -0.538 119.962 120.500 -0.001 0.000 2.096 60 R HA 0.037 4.381 4.340 0.006 0.000 0.235 60 R C 2.745 179.043 176.300 -0.005 0.000 1.127 60 R CA 1.295 57.434 56.100 0.065 0.000 0.968 60 R CB -0.278 30.115 30.300 0.156 0.000 0.861 60 R HN 0.275 nan 8.270 nan 0.000 0.440 61 M N 0.288 119.869 119.600 -0.032 0.000 2.086 61 M HA -0.156 4.328 4.480 0.006 0.000 0.261 61 M C 2.137 178.413 176.300 -0.040 0.000 1.067 61 M CA 1.756 56.996 55.300 -0.100 0.000 1.116 61 M CB -0.776 31.807 32.600 -0.030 0.000 1.348 61 M HN 0.125 nan 8.290 nan 0.000 0.407 62 R N 0.233 120.769 120.500 0.061 0.000 2.073 62 R HA -0.140 4.204 4.340 0.006 0.000 0.234 62 R C 1.814 178.110 176.300 -0.007 0.000 1.134 62 R CA 1.420 57.592 56.100 0.119 0.000 0.952 62 R CB -0.310 30.042 30.300 0.086 0.000 0.850 62 R HN 0.395 nan 8.270 nan 0.000 0.433 63 D N -0.774 119.493 120.400 -0.221 0.000 2.137 63 D HA -0.092 4.552 4.640 0.006 0.000 0.202 63 D C 1.276 177.314 176.300 -0.436 0.000 0.970 63 D CA 1.364 55.084 54.000 -0.468 0.000 0.837 63 D CB 0.068 40.304 40.800 -0.940 0.000 0.981 63 D HN 0.269 nan 8.370 nan 0.000 0.475 64 Y N -0.689 119.617 120.300 0.010 0.000 2.444 64 Y HA 0.257 4.811 4.550 0.007 0.000 0.252 64 Y C 1.572 177.430 175.900 -0.071 0.000 1.091 64 Y CA -0.378 57.716 58.100 -0.010 0.000 1.276 64 Y CB 0.001 38.447 38.460 -0.023 0.000 1.170 64 Y HN -0.123 nan 8.280 nan 0.000 0.517 65 L N -1.391 119.792 121.223 -0.067 0.000 2.327 65 L HA 0.167 4.511 4.340 0.006 0.000 0.192 65 L C 1.562 178.233 176.870 -0.332 0.000 1.158 65 L CA 1.522 56.175 54.840 -0.312 0.000 0.813 65 L CB -0.795 40.919 42.059 -0.575 0.000 1.021 65 L HN -0.032 nan 8.230 nan 0.000 0.481 66 F N 0.818 120.754 119.950 -0.024 0.000 2.325 66 F HA 0.073 4.604 4.527 0.007 0.000 0.299 66 F C 0.854 176.794 175.800 0.234 0.000 1.090 66 F CA 0.490 58.508 58.000 0.031 0.000 1.392 66 F CB -0.708 38.330 39.000 0.063 0.000 1.053 66 F HN 0.226 nan 8.300 nan 0.000 0.521 67 E N -0.084 120.308 120.200 0.320 0.000 2.246 67 E HA -0.236 4.118 4.350 0.006 0.000 0.211 67 E C 1.121 177.881 176.600 0.267 0.000 1.278 67 E CA 0.448 57.023 56.400 0.291 0.000 0.694 67 E CB -1.762 28.192 29.700 0.423 0.000 1.166 67 E HN 0.537 nan 8.360 nan 0.000 0.370 68 T N -3.000 111.673 114.554 0.199 0.000 2.977 68 T HA -0.001 4.353 4.350 0.006 0.000 0.271 68 T C 1.859 176.591 174.700 0.052 0.000 1.105 68 T CA 0.847 63.036 62.100 0.148 0.000 1.116 68 T CB 0.079 69.024 68.868 0.128 0.000 0.878 68 T HN 0.425 nan 8.240 nan 0.000 0.509 69 A N 1.287 124.117 122.820 0.017 0.000 2.019 69 A HA 0.002 4.326 4.320 0.006 0.000 0.219 69 A C 2.487 180.019 177.584 -0.086 0.000 1.164 69 A CA 1.850 53.871 52.037 -0.027 0.000 0.644 69 A CB -0.989 17.995 19.000 -0.027 0.000 0.805 69 A HN 0.575 nan 8.150 nan 0.000 0.449 70 T N -2.256 112.202 114.554 -0.159 0.000 3.033 70 T HA 0.169 4.523 4.350 0.006 0.000 0.248 70 T C -0.353 174.031 174.700 -0.526 0.000 1.040 70 T CA 0.637 62.483 62.100 -0.424 0.000 1.133 70 T CB -0.072 68.389 68.868 -0.680 0.000 0.895 70 T HN 0.383 nan 8.240 nan 0.000 0.465 71 Y N 1.822 122.149 120.300 0.045 0.000 2.805 71 Y HA 0.396 4.950 4.550 0.006 0.000 0.339 71 Y C 1.378 177.287 175.900 0.014 0.000 1.012 71 Y CA -1.451 56.671 58.100 0.036 0.000 1.262 71 Y CB 0.569 39.083 38.460 0.090 0.000 1.100 71 Y HN 0.087 nan 8.280 nan 0.000 0.559 72 S N 0.090 115.838 115.700 0.081 0.000 2.414 72 S HA 0.072 4.546 4.470 0.006 0.000 0.227 72 S C 0.610 175.197 174.600 -0.021 0.000 1.022 72 S CA 0.719 58.938 58.200 0.030 0.000 0.958 72 S CB -0.301 62.903 63.200 0.006 0.000 0.797 72 S HN 0.336 nan 8.310 nan 0.000 0.493 73 V N -2.130 117.765 119.914 -0.033 0.000 2.962 73 V HA 0.949 5.073 4.120 0.006 0.000 0.313 73 V C -0.627 175.383 176.094 -0.139 0.000 1.099 73 V CA -1.064 61.166 62.300 -0.117 0.000 0.971 73 V CB 1.348 33.113 31.823 -0.096 0.000 1.028 73 V HN 0.428 nan 8.190 nan 0.000 0.430 74 A N 1.836 124.504 122.820 -0.252 0.000 2.330 74 A HA 0.874 5.197 4.320 0.006 0.000 0.327 74 A C 0.010 177.465 177.584 -0.214 0.000 1.155 74 A CA -0.531 51.354 52.037 -0.253 0.000 0.803 74 A CB 1.327 20.096 19.000 -0.384 0.000 1.208 74 A HN 1.058 nan 8.150 nan 0.000 0.477 75 T N 1.919 116.381 114.554 -0.152 0.000 2.809 75 T HA 0.512 4.866 4.350 0.006 0.000 0.284 75 T C -0.569 174.064 174.700 -0.112 0.000 0.992 75 T CA -0.305 61.724 62.100 -0.119 0.000 0.957 75 T CB 1.207 70.031 68.868 -0.073 0.000 0.942 75 T HN 0.448 nan 8.240 nan 0.000 0.439 76 V N 4.097 123.937 119.914 -0.123 0.000 2.435 76 V HA 0.698 4.822 4.120 0.006 0.000 0.290 76 V C 0.486 176.531 176.094 -0.082 0.000 1.030 76 V CA -0.809 61.424 62.300 -0.111 0.000 0.881 76 V CB 1.540 33.267 31.823 -0.160 0.000 0.983 76 V HN 1.076 nan 8.190 nan 0.000 0.445 77 T N 1.607 116.124 114.554 -0.061 0.000 2.841 77 T HA 0.834 5.187 4.350 0.006 0.000 0.283 77 T C -0.946 173.725 174.700 -0.049 0.000 1.000 77 T CA -0.727 61.343 62.100 -0.050 0.000 0.977 77 T CB 1.740 70.587 68.868 -0.035 0.000 0.979 77 T HN 0.363 nan 8.240 nan 0.000 0.446 78 V N 3.997 123.877 119.914 -0.058 0.000 2.668 78 V HA 0.518 4.642 4.120 0.006 0.000 0.304 78 V C -2.535 173.524 176.094 -0.059 0.000 1.071 78 V CA -2.015 60.251 62.300 -0.056 0.000 0.894 78 V CB 2.260 34.039 31.823 -0.072 0.000 1.008 78 V HN 0.841 nan 8.190 nan 0.000 0.425 79 P HA 0.328 nan 4.420 nan 0.000 0.276 79 P C -0.884 176.385 177.300 -0.051 0.000 1.235 79 P CA 0.021 63.096 63.100 -0.042 0.000 0.772 79 P CB 1.676 33.359 31.700 -0.028 0.000 0.871 80 V N 2.985 122.864 119.914 -0.058 0.000 2.823 80 V HA 0.229 4.353 4.120 0.006 0.000 0.312 80 V C -0.036 176.032 176.094 -0.044 0.000 1.072 80 V CA -0.478 61.781 62.300 -0.069 0.000 0.937 80 V CB 2.254 34.009 31.823 -0.114 0.000 1.013 80 V HN 0.473 nan 8.190 nan 0.000 0.430 81 D N 3.318 123.695 120.400 -0.039 0.000 2.441 81 D HA 0.264 4.908 4.640 0.006 0.000 0.221 81 D C 0.976 177.268 176.300 -0.013 0.000 1.156 81 D CA -0.005 53.983 54.000 -0.021 0.000 0.896 81 D CB 1.028 41.817 40.800 -0.018 0.000 1.028 81 D HN 0.442 nan 8.370 nan 0.000 0.509 82 L N 2.864 124.089 121.223 0.005 0.000 2.131 82 L HA -0.136 4.208 4.340 0.006 0.000 0.210 82 L C 2.359 179.254 176.870 0.041 0.000 1.092 82 L CA 1.122 55.985 54.840 0.038 0.000 0.759 82 L CB -0.249 41.846 42.059 0.060 0.000 0.903 82 L HN 0.419 nan 8.230 nan 0.000 0.435 83 A N -0.015 122.819 122.820 0.023 0.000 1.930 83 A HA -0.095 4.229 4.320 0.006 0.000 0.217 83 A C 2.521 180.116 177.584 0.017 0.000 1.175 83 A CA 1.513 53.563 52.037 0.021 0.000 0.627 83 A CB -0.507 18.500 19.000 0.013 0.000 0.815 83 A HN 0.385 nan 8.150 nan 0.000 0.443 84 A N -0.534 122.290 122.820 0.007 0.000 1.930 84 A HA 0.070 4.394 4.320 0.006 0.000 0.217 84 A C 2.186 179.771 177.584 0.002 0.000 1.175 84 A CA 1.593 53.630 52.037 0.001 0.000 0.627 84 A CB -0.758 18.237 19.000 -0.009 0.000 0.815 84 A HN 0.343 nan 8.150 nan 0.000 0.443 85 V N -0.038 119.876 119.914 -0.001 0.000 2.295 85 V HA -0.239 3.885 4.120 0.006 0.000 0.246 85 V C 3.055 179.177 176.094 0.047 0.000 1.049 85 V CA 1.880 64.179 62.300 -0.001 0.000 1.024 85 V CB -1.279 30.520 31.823 -0.039 0.000 0.648 85 V HN 0.590 nan 8.190 nan 0.000 0.447 86 A N 0.639 123.500 122.820 0.069 0.000 1.940 86 A HA -0.119 4.205 4.320 0.006 0.000 0.219 86 A C 2.308 179.920 177.584 0.047 0.000 1.176 86 A CA 1.907 53.988 52.037 0.072 0.000 0.631 86 A CB -1.081 17.954 19.000 0.059 0.000 0.814 86 A HN 0.569 nan 8.150 nan 0.000 0.446 87 G N -0.931 107.888 108.800 0.032 0.000 2.679 87 G HA2 0.222 4.186 3.960 0.006 0.000 0.212 87 G HA3 0.222 4.186 3.960 0.006 0.000 0.212 87 G C 0.575 175.488 174.900 0.021 0.000 1.137 87 G CA -0.198 44.916 45.100 0.023 0.000 0.787 87 G HN 0.423 nan 8.290 nan 0.000 0.534 88 L N 1.554 122.792 121.223 0.024 0.000 2.462 88 L HA 0.386 4.729 4.340 0.006 0.000 0.272 88 L C 1.020 177.907 176.870 0.028 0.000 1.166 88 L CA -0.749 54.104 54.840 0.022 0.000 0.880 88 L CB 0.894 42.964 42.059 0.019 0.000 1.142 88 L HN 0.125 nan 8.230 nan 0.000 0.473 89 A N 4.053 126.888 122.820 0.024 0.000 2.366 89 A HA 0.369 4.693 4.320 0.006 0.000 0.249 89 A C 0.065 177.668 177.584 0.031 0.000 1.084 89 A CA -0.520 51.532 52.037 0.026 0.000 0.794 89 A CB 0.461 19.474 19.000 0.020 0.000 1.034 89 A HN 0.444 nan 8.150 nan 0.000 0.491 90 V N 1.625 121.559 119.914 0.034 0.000 2.557 90 V HA 0.367 4.491 4.120 0.006 0.000 0.301 90 V C 1.662 177.777 176.094 0.034 0.000 1.026 90 V CA 1.887 64.210 62.300 0.039 0.000 1.137 90 V CB -0.080 31.767 31.823 0.039 0.000 0.917 90 V HN 1.937 nan 8.190 nan 0.000 0.484 91 G N 3.482 112.305 108.800 0.038 0.000 2.225 91 G HA2 -0.262 3.702 3.960 0.006 0.000 0.254 91 G HA3 -0.262 3.702 3.960 0.006 0.000 0.254 91 G C 0.282 175.197 174.900 0.026 0.000 0.988 91 G CA 0.369 45.489 45.100 0.034 0.000 0.625 91 G HN 0.769 nan 8.290 nan 0.000 0.527 92 E N 1.459 121.673 120.200 0.023 0.000 2.366 92 E HA 0.457 4.811 4.350 0.006 0.000 0.266 92 E C -0.103 176.504 176.600 0.012 0.000 1.051 92 E CA -0.083 56.327 56.400 0.016 0.000 0.884 92 E CB 0.516 30.224 29.700 0.015 0.000 1.006 92 E HN 0.411 nan 8.360 nan 0.000 0.417 93 D N 3.375 123.778 120.400 0.005 0.000 2.414 93 D HA 0.429 5.073 4.640 0.006 0.000 0.241 93 D C -0.428 175.868 176.300 -0.006 0.000 1.008 93 D CA -0.716 53.282 54.000 -0.003 0.000 1.001 93 D CB 1.157 41.953 40.800 -0.006 0.000 1.277 93 D HN 0.525 nan 8.370 nan 0.000 0.538 94 M N -0.911 118.682 119.600 -0.013 0.000 2.520 94 M HA 0.491 4.975 4.480 0.006 0.000 0.283 94 M C -1.726 174.563 176.300 -0.018 0.000 1.237 94 M CA -1.039 54.253 55.300 -0.013 0.000 0.885 94 M CB 2.210 34.801 32.600 -0.014 0.000 1.727 94 M HN 0.222 nan 8.290 nan 0.000 0.468 95 L N 2.584 123.798 121.223 -0.015 0.000 2.312 95 L HA 0.729 5.073 4.340 0.006 0.000 0.281 95 L C -0.862 175.999 176.870 -0.015 0.000 1.070 95 L CA -1.040 53.791 54.840 -0.016 0.000 0.805 95 L CB 1.677 43.728 42.059 -0.012 0.000 1.174 95 L HN 0.549 nan 8.230 nan 0.000 0.434 96 V N 1.732 121.637 119.914 -0.015 0.000 2.483 96 V HA 0.249 4.372 4.120 0.006 0.000 0.297 96 V C -0.725 175.364 176.094 -0.007 0.000 1.027 96 V CA -0.850 61.441 62.300 -0.015 0.000 0.855 96 V CB 1.883 33.691 31.823 -0.024 0.000 0.995 96 V HN 0.593 nan 8.190 nan 0.000 0.424 97 D N 4.193 124.589 120.400 -0.006 0.000 2.339 97 D HA 0.373 5.017 4.640 0.006 0.000 0.241 97 D C 0.060 176.360 176.300 -0.001 0.000 1.183 97 D CA 0.232 54.232 54.000 -0.000 0.000 0.859 97 D CB 1.982 42.782 40.800 -0.001 0.000 1.067 97 D HN 0.510 nan 8.370 nan 0.000 0.484 98 V N -0.029 119.888 119.914 0.005 0.000 2.769 98 V HA 0.667 4.791 4.120 0.006 0.000 0.312 98 V C 0.041 176.140 176.094 0.008 0.000 1.058 98 V CA -0.716 61.586 62.300 0.003 0.000 0.952 98 V CB 2.200 34.024 31.823 0.002 0.000 1.019 98 V HN 0.285 nan 8.190 nan 0.000 0.445 99 S N 2.994 118.696 115.700 0.003 0.000 2.528 99 S HA 0.771 5.245 4.470 0.006 0.000 0.303 99 S C 0.099 174.700 174.600 0.003 0.000 1.123 99 S CA -0.060 58.144 58.200 0.007 0.000 1.138 99 S CB 0.671 63.873 63.200 0.003 0.000 0.984 99 S HN 1.415 nan 8.310 nan 0.000 0.474 100 A N 2.844 125.669 122.820 0.009 0.000 2.301 100 A HA 0.692 5.016 4.320 0.006 0.000 0.312 100 A C 0.550 178.138 177.584 0.007 0.000 1.182 100 A CA -0.729 51.306 52.037 -0.003 0.000 0.826 100 A CB 0.301 19.297 19.000 -0.007 0.000 1.134 100 A HN 0.620 nan 8.150 nan 0.000 0.501 101 T N 0.537 115.089 114.554 -0.003 0.000 2.771 101 T HA 0.504 4.858 4.350 0.006 0.000 0.291 101 T C -0.476 174.225 174.700 0.001 0.000 0.954 101 T CA -0.447 61.660 62.100 0.011 0.000 1.045 101 T CB 0.687 69.558 68.868 0.005 0.000 0.917 101 T HN 0.737 nan 8.240 nan 0.000 0.484 102 L N 3.035 124.279 121.223 0.036 0.000 2.298 102 L HA 0.569 4.912 4.340 0.006 0.000 0.284 102 L C -0.783 176.113 176.870 0.042 0.000 1.013 102 L CA -0.422 54.416 54.840 -0.003 0.000 0.824 102 L CB 1.323 43.358 42.059 -0.039 0.000 1.221 102 L HN 0.776 nan 8.230 nan 0.000 0.418 103 D N 5.021 125.407 120.400 -0.022 0.000 2.456 103 D HA 0.398 5.042 4.640 0.006 0.000 0.219 103 D C -1.438 174.819 176.300 -0.071 0.000 1.126 103 D CA -0.086 53.910 54.000 -0.007 0.000 0.890 103 D CB 0.587 41.380 40.800 -0.012 0.000 1.025 103 D HN 0.463 nan 8.370 nan 0.000 0.511 104 L N 4.232 125.422 121.223 -0.056 0.000 2.410 104 L HA 0.411 4.754 4.340 0.006 0.000 0.270 104 L C -0.374 176.466 176.870 -0.051 0.000 0.983 104 L CA -0.496 54.256 54.840 -0.147 0.000 0.822 104 L CB 1.455 43.267 42.059 -0.412 0.000 1.285 104 L HN 0.616 nan 8.230 nan 0.000 0.409 105 H N 4.228 123.066 119.070 -0.388 0.000 2.741 105 H HA -0.136 4.424 4.556 0.006 0.000 0.305 105 H C 1.092 175.941 175.328 -0.798 0.000 1.169 105 H CA 1.263 56.864 56.048 -0.746 0.000 1.144 105 H CB -0.980 28.631 29.762 -0.250 0.000 1.397 105 H HN 1.439 nan 8.280 nan 0.000 0.409 106 G N -1.250 107.118 108.800 -0.720 0.000 2.168 106 G HA2 -0.235 3.728 3.960 0.006 0.000 0.257 106 G HA3 -0.235 3.728 3.960 0.006 0.000 0.257 106 G C 0.142 174.988 174.900 -0.091 0.000 0.997 106 G CA 0.419 45.371 45.100 -0.247 0.000 0.708 106 G HN 0.956 nan 8.290 nan 0.000 0.520 107 V N 0.930 120.830 119.914 -0.024 0.000 2.320 107 V HA 0.333 4.457 4.120 0.006 0.000 0.268 107 V C -1.990 174.157 176.094 0.089 0.000 1.021 107 V CA -1.592 60.721 62.300 0.022 0.000 0.813 107 V CB 1.658 33.479 31.823 -0.004 0.000 1.054 107 V HN 0.088 nan 8.190 nan 0.000 0.444 108 P HA 0.355 nan 4.420 nan 0.000 0.265 108 P C 0.346 177.677 177.300 0.052 0.000 1.193 108 P CA 0.645 63.791 63.100 0.077 0.000 0.765 108 P CB 0.894 32.615 31.700 0.034 0.000 0.823 109 G N 1.038 109.906 108.800 0.113 0.000 2.690 109 G HA2 0.528 4.492 3.960 0.006 0.000 0.291 109 G HA3 0.528 4.492 3.960 0.006 0.000 0.291 109 G C -1.573 173.376 174.900 0.082 0.000 1.403 109 G CA -0.520 44.608 45.100 0.047 0.000 0.864 109 G HN 0.321 nan 8.290 nan 0.000 0.480 110 V N 1.107 121.048 119.914 0.044 0.000 2.427 110 V HA 0.432 4.556 4.120 0.006 0.000 0.286 110 V C -0.053 176.078 176.094 0.061 0.000 1.034 110 V CA -0.493 61.834 62.300 0.044 0.000 0.893 110 V CB 1.391 33.227 31.823 0.021 0.000 0.982 110 V HN 0.546 nan 8.190 nan 0.000 0.452 111 I N 4.100 124.710 120.570 0.066 0.000 2.328 111 I HA 0.320 4.493 4.170 0.006 0.000 0.287 111 I C -0.414 175.733 176.117 0.050 0.000 1.012 111 I CA -0.332 61.011 61.300 0.072 0.000 1.195 111 I CB 1.090 39.142 38.000 0.086 0.000 1.350 111 I HN 0.524 nan 8.210 nan 0.000 0.464 112 D N 5.414 125.840 120.400 0.043 0.000 2.380 112 D HA 0.296 4.940 4.640 0.006 0.000 0.230 112 D C -0.011 176.311 176.300 0.036 0.000 1.154 112 D CA 0.351 54.370 54.000 0.031 0.000 0.859 112 D CB 1.849 42.663 40.800 0.022 0.000 1.045 112 D HN 0.427 nan 8.370 nan 0.000 0.495 113 T N 1.256 115.832 114.554 0.037 0.000 2.731 113 T HA 0.291 4.645 4.350 0.006 0.000 0.300 113 T C -1.635 173.082 174.700 0.029 0.000 1.283 113 T CA -0.581 61.542 62.100 0.039 0.000 1.005 113 T CB 2.001 70.906 68.868 0.062 0.000 1.420 113 T HN 0.263 nan 8.240 nan 0.000 0.503 114 Q N 1.762 121.574 119.800 0.020 0.000 2.333 114 Q HA 0.698 5.042 4.340 0.006 0.000 0.267 114 Q C -1.404 174.599 176.000 0.005 0.000 1.012 114 Q CA -0.685 55.123 55.803 0.008 0.000 0.824 114 Q CB 1.111 29.847 28.738 -0.003 0.000 1.290 114 Q HN 0.566 nan 8.270 nan 0.000 0.449 115 L N 2.823 124.052 121.223 0.009 0.000 2.331 115 L HA 0.505 4.849 4.340 0.006 0.000 0.275 115 L C -0.055 176.804 176.870 -0.018 0.000 1.022 115 L CA -0.952 53.893 54.840 0.009 0.000 0.812 115 L CB 1.618 43.705 42.059 0.046 0.000 1.257 115 L HN 0.619 nan 8.230 nan 0.000 0.435 116 N N 1.659 120.337 118.700 -0.037 0.000 2.422 116 N HA 0.354 5.098 4.740 0.006 0.000 0.266 116 N C -1.478 174.006 175.510 -0.042 0.000 1.007 116 N CA -0.251 52.774 53.050 -0.042 0.000 0.941 116 N CB 1.793 40.247 38.487 -0.055 0.000 1.115 116 N HN 0.258 nan 8.380 nan 0.000 0.492 117 V N 3.713 123.603 119.914 -0.039 0.000 2.409 117 V HA 0.349 4.473 4.120 0.006 0.000 0.291 117 V C -0.136 175.938 176.094 -0.034 0.000 1.020 117 V CA -0.719 61.553 62.300 -0.047 0.000 0.848 117 V CB 1.458 33.245 31.823 -0.060 0.000 0.990 117 V HN 0.640 nan 8.190 nan 0.000 0.430 118 Q N 3.929 123.711 119.800 -0.029 0.000 2.337 118 Q HA 0.518 4.862 4.340 0.006 0.000 0.270 118 Q C -0.503 175.507 176.000 0.017 0.000 1.043 118 Q CA -0.848 54.953 55.803 -0.003 0.000 0.794 118 Q CB 2.166 30.907 28.738 0.004 0.000 1.281 118 Q HN 0.760 nan 8.270 nan 0.000 0.446 119 R N 4.332 124.850 120.500 0.030 0.000 2.298 119 R HA 0.210 4.553 4.340 0.006 0.000 0.310 119 R C 0.123 176.465 176.300 0.071 0.000 1.068 119 R CA 0.131 56.264 56.100 0.055 0.000 0.957 119 R CB 0.435 30.768 30.300 0.054 0.000 1.003 119 R HN 0.794 nan 8.270 nan 0.000 0.454 120 L N 2.341 123.624 121.223 0.099 0.000 2.470 120 L HA 0.171 4.515 4.340 0.006 0.000 0.219 120 L C 0.585 177.507 176.870 0.087 0.000 1.071 120 L CA 0.175 55.077 54.840 0.104 0.000 0.850 120 L CB 0.217 42.367 42.059 0.150 0.000 1.040 120 L HN 0.766 nan 8.230 nan 0.000 0.475 121 S N -2.215 113.540 115.700 0.091 0.000 2.703 121 S HA 0.502 4.976 4.470 0.006 0.000 0.273 121 S C 0.434 175.081 174.600 0.080 0.000 1.178 121 S CA -0.117 58.128 58.200 0.075 0.000 0.838 121 S CB 1.309 64.552 63.200 0.071 0.000 1.178 121 S HN -0.084 nan 8.310 nan 0.000 0.494 122 A N 0.598 123.456 122.820 0.063 0.000 2.070 122 A HA 0.130 4.454 4.320 0.006 0.000 0.220 122 A C 1.838 179.467 177.584 0.075 0.000 1.159 122 A CA 2.171 54.244 52.037 0.060 0.000 0.656 122 A CB -1.311 17.712 19.000 0.038 0.000 0.800 122 A HN 1.531 nan 8.150 nan 0.000 0.453 123 T N -4.725 109.883 114.554 0.090 0.000 3.004 123 T HA 0.346 4.700 4.350 0.006 0.000 0.266 123 T C 0.526 175.348 174.700 0.204 0.000 0.986 123 T CA -0.216 61.948 62.100 0.107 0.000 0.902 123 T CB 0.068 68.973 68.868 0.060 0.000 1.118 123 T HN 0.320 nan 8.240 nan 0.000 0.522 124 R N 1.467 122.086 120.500 0.198 0.000 2.599 124 R HA 0.735 5.079 4.340 0.006 0.000 0.295 124 R C -1.106 175.322 176.300 0.214 0.000 0.963 124 R CA -1.073 55.167 56.100 0.232 0.000 0.883 124 R CB 1.298 31.710 30.300 0.186 0.000 1.171 124 R HN 0.541 nan 8.270 nan 0.000 0.450 125 I N 0.612 121.306 120.570 0.208 0.000 2.892 125 I HA 0.547 4.721 4.170 0.006 0.000 0.306 125 I C -1.194 174.981 176.117 0.096 0.000 1.078 125 I CA -1.232 60.132 61.300 0.105 0.000 1.032 125 I CB 2.514 40.493 38.000 -0.034 0.000 1.229 125 I HN 0.610 nan 8.210 nan 0.000 0.435 126 M N 5.238 124.833 119.600 -0.008 0.000 2.243 126 M HA 0.663 5.147 4.480 0.006 0.000 0.324 126 M C -1.995 174.209 176.300 -0.160 0.000 1.031 126 M CA -0.628 54.541 55.300 -0.219 0.000 0.949 126 M CB 1.834 34.291 32.600 -0.240 0.000 1.615 126 M HN 0.578 nan 8.290 nan 0.000 0.430 127 V N 5.015 124.831 119.914 -0.164 0.000 2.487 127 V HA 0.549 4.672 4.120 0.006 0.000 0.298 127 V C -0.792 175.291 176.094 -0.017 0.000 1.028 127 V CA -0.559 61.717 62.300 -0.039 0.000 0.860 127 V CB 1.859 33.722 31.823 0.067 0.000 0.991 127 V HN 0.900 nan 8.190 nan 0.000 0.427 128 Q N 2.582 122.354 119.800 -0.045 0.000 2.416 128 Q HA 0.412 4.756 4.340 0.006 0.000 0.281 128 Q C -0.838 174.965 176.000 -0.328 0.000 1.067 128 Q CA -0.972 54.697 55.803 -0.225 0.000 0.809 128 Q CB 2.479 31.073 28.738 -0.240 0.000 1.418 128 Q HN 0.865 nan 8.270 nan 0.000 0.411 129 N N 1.332 119.539 118.700 -0.821 0.000 2.468 129 N HA -0.091 4.652 4.740 0.006 0.000 0.265 129 N C 0.341 175.692 175.510 -0.265 0.000 1.199 129 N CA 0.203 52.941 53.050 -0.519 0.000 0.928 129 N CB 1.345 39.443 38.487 -0.648 0.000 1.059 129 N HN 0.673 nan 8.380 nan 0.000 0.467 130 Q N 2.243 121.960 119.800 -0.139 0.000 2.230 130 Q HA -0.058 4.286 4.340 0.006 0.000 0.202 130 Q C -0.073 175.882 176.000 -0.076 0.000 0.963 130 Q CA 0.888 56.638 55.803 -0.089 0.000 0.866 130 Q CB 0.146 28.853 28.738 -0.051 0.000 0.931 130 Q HN 0.812 nan 8.270 nan 0.000 0.452 131 S N -1.567 114.088 115.700 -0.074 0.000 2.661 131 S HA 0.732 5.206 4.470 0.006 0.000 0.285 131 S C -2.862 171.707 174.600 -0.051 0.000 1.138 131 S CA -1.797 56.374 58.200 -0.048 0.000 0.855 131 S CB 1.312 64.498 63.200 -0.024 0.000 1.136 131 S HN -0.069 nan 8.310 nan 0.000 0.484 132 P HA 0.245 nan 4.420 nan 0.000 0.264 132 P C -1.199 176.105 177.300 0.007 0.000 1.183 132 P CA -0.089 63.006 63.100 -0.009 0.000 0.763 132 P CB 0.143 31.849 31.700 0.011 0.000 0.807 133 L N 5.276 126.512 121.223 0.022 0.000 2.343 133 L HA 0.470 4.813 4.340 0.006 0.000 0.278 133 L C -1.543 175.378 176.870 0.084 0.000 0.996 133 L CA -0.567 54.304 54.840 0.052 0.000 0.831 133 L CB 1.033 43.129 42.059 0.061 0.000 1.232 133 L HN 0.078 nan 8.230 nan 0.000 0.413 134 L N 6.028 127.302 121.223 0.086 0.000 2.322 134 L HA 0.574 4.918 4.340 0.006 0.000 0.281 134 L C -0.444 176.494 176.870 0.114 0.000 1.014 134 L CA -0.242 54.657 54.840 0.099 0.000 0.815 134 L CB 1.769 43.877 42.059 0.082 0.000 1.247 134 L HN 0.423 nan 8.230 nan 0.000 0.421 135 I N 2.953 123.601 120.570 0.129 0.000 2.412 135 I HA 0.347 4.521 4.170 0.006 0.000 0.296 135 I C 0.090 176.298 176.117 0.152 0.000 0.987 135 I CA -0.706 60.687 61.300 0.155 0.000 1.180 135 I CB 1.718 39.792 38.000 0.123 0.000 1.340 135 I HN 0.495 nan 8.210 nan 0.000 0.455 136 K N 4.334 124.837 120.400 0.172 0.000 2.240 136 K HA 0.462 4.786 4.320 0.006 0.000 0.271 136 K C 0.803 177.503 176.600 0.167 0.000 1.018 136 K CA -0.368 55.998 56.287 0.131 0.000 0.874 136 K CB 2.017 34.566 32.500 0.082 0.000 1.098 136 K HN 0.706 nan 8.250 nan 0.000 0.458 137 A N 3.095 125.992 122.820 0.128 0.000 1.948 137 A HA -0.224 4.100 4.320 0.006 0.000 0.220 137 A C 2.091 179.743 177.584 0.114 0.000 1.177 137 A CA 2.238 54.350 52.037 0.126 0.000 0.636 137 A CB -0.470 18.567 19.000 0.060 0.000 0.815 137 A HN 0.825 nan 8.150 nan 0.000 0.449 138 A N -0.291 122.568 122.820 0.065 0.000 2.019 138 A HA -0.136 4.188 4.320 0.006 0.000 0.219 138 A C 1.609 179.178 177.584 -0.026 0.000 1.164 138 A CA 1.675 53.729 52.037 0.027 0.000 0.644 138 A CB -0.474 18.534 19.000 0.014 0.000 0.805 138 A HN 0.446 nan 8.150 nan 0.000 0.449 139 D N -1.555 118.803 120.400 -0.070 0.000 2.264 139 D HA -0.091 4.553 4.640 0.006 0.000 0.208 139 D C 0.149 176.071 176.300 -0.630 0.000 0.966 139 D CA 1.140 54.940 54.000 -0.334 0.000 0.864 139 D CB -0.152 40.406 40.800 -0.404 0.000 0.933 139 D HN 0.685 nan 8.370 nan 0.000 0.499 140 Y N -0.545 119.775 120.300 0.032 0.000 2.706 140 Y HA 0.233 4.787 4.550 0.007 0.000 0.255 140 Y C 0.521 176.503 175.900 0.137 0.000 1.163 140 Y CA -0.450 57.682 58.100 0.054 0.000 1.174 140 Y CB 0.158 38.644 38.460 0.043 0.000 1.200 140 Y HN -0.280 nan 8.280 nan 0.000 0.544 141 S N 0.664 116.459 115.700 0.158 0.000 3.581 141 S HA -0.211 4.263 4.470 0.006 0.000 0.354 141 S C 0.787 175.508 174.600 0.202 0.000 1.059 141 S CA 0.754 59.061 58.200 0.179 0.000 1.060 141 S CB -1.575 61.730 63.200 0.175 0.000 0.908 141 S HN 0.577 nan 8.310 nan 0.000 0.475 142 L N -0.275 120.998 121.223 0.083 0.000 2.640 142 L HA 0.169 4.513 4.340 0.006 0.000 0.230 142 L C 2.082 178.926 176.870 -0.043 0.000 1.123 142 L CA 0.138 54.930 54.840 -0.081 0.000 0.900 142 L CB -0.072 41.924 42.059 -0.105 0.000 1.146 142 L HN 0.322 nan 8.230 nan 0.000 0.484 143 E N 0.920 121.126 120.200 0.010 0.000 2.110 143 E HA -0.207 4.147 4.350 0.006 0.000 0.193 143 E C 2.310 178.911 176.600 0.001 0.000 0.988 143 E CA 1.260 57.665 56.400 0.008 0.000 0.804 143 E CB -0.026 29.686 29.700 0.020 0.000 0.745 143 E HN 0.513 nan 8.360 nan 0.000 0.458 144 A N 1.052 123.881 122.820 0.015 0.000 1.933 144 A HA -0.087 4.237 4.320 0.006 0.000 0.218 144 A C 2.400 179.985 177.584 0.001 0.000 1.175 144 A CA 1.613 53.660 52.037 0.017 0.000 0.628 144 A CB -1.013 18.014 19.000 0.044 0.000 0.814 144 A HN 0.363 nan 8.150 nan 0.000 0.444 145 G N 0.076 108.865 108.800 -0.017 0.000 2.418 145 G HA2 -0.180 3.784 3.960 0.006 0.000 0.217 145 G HA3 -0.180 3.784 3.960 0.006 0.000 0.217 145 G C 1.508 176.377 174.900 -0.051 0.000 1.158 145 G CA 1.073 46.150 45.100 -0.037 0.000 0.771 145 G HN 0.477 nan 8.290 nan 0.000 0.545 146 I N 0.555 121.089 120.570 -0.059 0.000 2.264 146 I HA -0.135 4.039 4.170 0.006 0.000 0.248 146 I C 2.714 178.816 176.117 -0.025 0.000 1.111 146 I CA 0.948 62.223 61.300 -0.042 0.000 1.382 146 I CB -0.136 37.848 38.000 -0.026 0.000 1.060 146 I HN 0.118 nan 8.210 nan 0.000 0.418 147 E N 0.514 120.702 120.200 -0.020 0.000 2.077 147 E HA -0.162 4.192 4.350 0.006 0.000 0.193 147 E C 2.236 178.817 176.600 -0.033 0.000 0.989 147 E CA 1.630 58.019 56.400 -0.018 0.000 0.800 147 E CB -0.493 29.200 29.700 -0.012 0.000 0.746 147 E HN 0.451 nan 8.360 nan 0.000 0.452 148 T N 2.102 116.630 114.554 -0.044 0.000 2.708 148 T HA -0.108 4.246 4.350 0.006 0.000 0.266 148 T C 2.152 176.809 174.700 -0.072 0.000 1.037 148 T CA 0.922 62.973 62.100 -0.082 0.000 1.146 148 T CB -0.282 68.518 68.868 -0.113 0.000 0.865 148 T HN 0.095 nan 8.240 nan 0.000 0.435 149 L N 0.425 121.626 121.223 -0.037 0.000 2.083 149 L HA -0.099 4.245 4.340 0.006 0.000 0.209 149 L C 2.878 179.736 176.870 -0.020 0.000 1.083 149 L CA 1.369 56.197 54.840 -0.020 0.000 0.752 149 L CB -0.522 41.526 42.059 -0.018 0.000 0.899 149 L HN 0.181 nan 8.230 nan 0.000 0.433 150 R N 0.727 121.215 120.500 -0.020 0.000 2.073 150 R HA -0.174 4.170 4.340 0.006 0.000 0.234 150 R C 1.985 178.275 176.300 -0.018 0.000 1.134 150 R CA 2.176 58.269 56.100 -0.012 0.000 0.952 150 R CB -0.193 30.103 30.300 -0.007 0.000 0.850 150 R HN 0.431 nan 8.270 nan 0.000 0.433 151 N N -0.050 118.633 118.700 -0.029 0.000 2.244 151 N HA -0.099 4.645 4.740 0.006 0.000 0.183 151 N C 1.743 177.230 175.510 -0.037 0.000 1.016 151 N CA 0.894 53.924 53.050 -0.033 0.000 0.866 151 N CB 0.020 38.482 38.487 -0.042 0.000 0.980 151 N HN 0.176 nan 8.380 nan 0.000 0.430 152 L N 0.144 121.340 121.223 -0.046 0.000 2.141 152 L HA -0.046 4.298 4.340 0.006 0.000 0.209 152 L C 2.057 178.915 176.870 -0.019 0.000 1.094 152 L CA 0.651 55.466 54.840 -0.041 0.000 0.763 152 L CB -0.236 41.794 42.059 -0.048 0.000 0.908 152 L HN 0.228 nan 8.230 nan 0.000 0.437 153 A N -1.590 121.222 122.820 -0.013 0.000 2.251 153 A HA 0.051 4.374 4.320 0.006 0.000 0.209 153 A C 1.326 178.907 177.584 -0.005 0.000 1.187 153 A CA 0.533 52.567 52.037 -0.005 0.000 0.823 153 A CB -0.033 18.967 19.000 -0.001 0.000 0.846 153 A HN 0.333 nan 8.150 nan 0.000 0.486 154 S N -1.430 114.265 115.700 -0.009 0.000 3.641 154 S HA -0.153 4.321 4.470 0.006 0.000 0.346 154 S C 0.076 174.675 174.600 -0.003 0.000 1.074 154 S CA 0.822 59.018 58.200 -0.007 0.000 1.026 154 S CB -2.146 61.051 63.200 -0.005 0.000 0.908 154 S HN 0.545 nan 8.310 nan 0.000 0.479 155 L N 1.457 122.679 121.223 -0.001 0.000 2.379 155 L HA 0.358 4.701 4.340 0.006 0.000 0.269 155 L C 1.699 178.572 176.870 0.004 0.000 1.084 155 L CA -0.664 54.178 54.840 0.003 0.000 0.802 155 L CB 0.537 42.599 42.059 0.006 0.000 1.175 155 L HN 0.276 nan 8.230 nan 0.000 0.448 156 N N 1.266 119.970 118.700 0.007 0.000 2.207 156 N HA -0.057 4.686 4.740 0.006 0.000 0.182 156 N C -0.026 175.491 175.510 0.011 0.000 1.020 156 N CA 0.630 53.685 53.050 0.008 0.000 0.858 156 N CB 0.195 38.688 38.487 0.009 0.000 0.991 156 N HN 0.293 nan 8.380 nan 0.000 0.427 157 V N -0.205 119.718 119.914 0.016 0.000 2.851 157 V HA 0.540 4.663 4.120 0.006 0.000 0.307 157 V C -1.841 174.269 176.094 0.026 0.000 1.129 157 V CA -0.975 61.338 62.300 0.021 0.000 0.932 157 V CB 1.926 33.765 31.823 0.026 0.000 1.024 157 V HN 0.110 nan 8.190 nan 0.000 0.426 158 I N 4.954 125.540 120.570 0.028 0.000 2.466 158 I HA 0.420 4.594 4.170 0.006 0.000 0.289 158 I C 0.236 176.379 176.117 0.044 0.000 1.026 158 I CA -0.554 60.767 61.300 0.037 0.000 1.078 158 I CB 2.205 40.223 38.000 0.029 0.000 1.249 158 I HN 0.699 nan 8.210 nan 0.000 0.429 159 S N 2.647 118.383 115.700 0.060 0.000 2.562 159 S HA 0.087 4.560 4.470 0.006 0.000 0.281 159 S C 1.189 175.829 174.600 0.066 0.000 1.333 159 S CA -0.018 58.221 58.200 0.066 0.000 1.052 159 S CB 0.661 63.912 63.200 0.084 0.000 0.884 159 S HN 0.782 nan 8.310 nan 0.000 0.506 160 T N 1.058 115.647 114.554 0.059 0.000 3.107 160 T HA 0.212 4.566 4.350 0.006 0.000 0.249 160 T C 0.404 175.149 174.700 0.076 0.000 1.096 160 T CA -0.201 61.934 62.100 0.059 0.000 1.012 160 T CB -0.253 68.642 68.868 0.045 0.000 0.977 160 T HN 0.487 nan 8.240 nan 0.000 0.527 161 T N 2.132 116.737 114.554 0.084 0.000 2.794 161 T HA 0.610 4.963 4.350 0.006 0.000 0.280 161 T C -0.769 174.003 174.700 0.120 0.000 0.987 161 T CA -0.507 61.650 62.100 0.096 0.000 0.993 161 T CB 1.868 70.786 68.868 0.084 0.000 0.939 161 T HN 0.056 nan 8.240 nan 0.000 0.449 162 V N 6.229 126.226 119.914 0.138 0.000 2.409 162 V HA 0.335 4.459 4.120 0.006 0.000 0.290 162 V C -2.463 173.738 176.094 0.178 0.000 1.017 162 V CA -2.201 60.208 62.300 0.181 0.000 0.841 162 V CB 1.562 33.511 31.823 0.210 0.000 1.003 162 V HN 0.671 nan 8.190 nan 0.000 0.426 163 P HA 0.216 nan 4.420 nan 0.000 0.268 163 P C -0.733 176.688 177.300 0.201 0.000 1.204 163 P CA 0.134 63.323 63.100 0.148 0.000 0.768 163 P CB 0.862 32.629 31.700 0.111 0.000 0.842 164 V N 4.159 124.185 119.914 0.188 0.000 2.540 164 V HA 0.416 4.540 4.120 0.006 0.000 0.302 164 V C -0.281 175.914 176.094 0.168 0.000 1.035 164 V CA -0.374 62.075 62.300 0.247 0.000 0.873 164 V CB 2.172 34.154 31.823 0.266 0.000 0.992 164 V HN 0.488 nan 8.190 nan 0.000 0.428 165 D N 3.690 124.199 120.400 0.182 0.000 2.671 165 D HA 0.685 5.329 4.640 0.006 0.000 0.232 165 D C -1.185 175.152 176.300 0.062 0.000 1.114 165 D CA 0.002 54.016 54.000 0.022 0.000 0.858 165 D CB 2.903 43.757 40.800 0.089 0.000 1.544 165 D HN 0.417 nan 8.370 nan 0.000 0.471 166 F N -1.452 118.407 119.950 -0.153 0.000 2.631 166 F HA 0.666 5.197 4.527 0.006 0.000 0.308 166 F C -1.487 173.925 175.800 -0.646 0.000 1.097 166 F CA -1.073 56.655 58.000 -0.453 0.000 0.952 166 F CB 1.131 39.983 39.000 -0.246 0.000 1.307 166 F HN -0.009 nan 8.300 nan 0.000 0.450 167 V N 3.729 123.120 119.914 -0.872 0.000 2.482 167 V HA 0.505 4.629 4.120 0.006 0.000 0.295 167 V C -0.604 175.223 176.094 -0.444 0.000 1.026 167 V CA -0.605 61.340 62.300 -0.591 0.000 0.856 167 V CB 1.540 33.068 31.823 -0.492 0.000 1.001 167 V HN 0.761 nan 8.190 nan 0.000 0.424 168 L N 5.011 126.017 121.223 -0.361 0.000 2.322 168 L HA 0.663 5.007 4.340 0.006 0.000 0.281 168 L C -1.116 175.453 176.870 -0.502 0.000 1.014 168 L CA -0.364 54.289 54.840 -0.311 0.000 0.815 168 L CB 1.876 43.844 42.059 -0.151 0.000 1.247 168 L HN 0.435 nan 8.230 nan 0.000 0.421 169 F N 1.835 121.677 119.950 -0.179 0.000 2.444 169 F HA 0.501 5.031 4.527 0.005 0.000 0.342 169 F C -0.428 175.246 175.800 -0.209 0.000 1.121 169 F CA -0.494 57.450 58.000 -0.093 0.000 0.997 169 F CB 1.228 40.206 39.000 -0.036 0.000 1.130 169 F HN 0.199 nan 8.300 nan 0.000 0.454 170 Y N 1.706 122.091 120.300 0.142 0.000 2.429 170 Y HA 0.506 5.059 4.550 0.005 0.000 0.342 170 Y C -0.065 175.995 175.900 0.267 0.000 1.004 170 Y CA -0.847 57.336 58.100 0.139 0.000 1.075 170 Y CB 1.747 40.190 38.460 -0.028 0.000 1.214 170 Y HN 0.420 nan 8.280 nan 0.000 0.455 171 E N 1.462 121.937 120.200 0.458 0.000 2.256 171 E HA 0.524 4.878 4.350 0.006 0.000 0.268 171 E C -0.992 175.750 176.600 0.236 0.000 0.877 171 E CA -0.958 55.645 56.400 0.338 0.000 0.757 171 E CB 2.238 32.046 29.700 0.180 0.000 1.183 171 E HN 0.782 nan 8.360 nan 0.000 0.418 172 A N 4.805 127.646 122.820 0.036 0.000 2.584 172 A HA 0.164 4.488 4.320 0.006 0.000 0.239 172 A C -1.784 175.769 177.584 -0.050 0.000 1.043 172 A CA -0.441 51.490 52.037 -0.176 0.000 0.756 172 A CB -0.588 18.292 19.000 -0.200 0.000 0.963 172 A HN 0.290 nan 8.150 nan 0.000 0.511 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 173 P CB 0.000 31.692 31.700 -0.014 0.000 0.726