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 1xwd_1_F DATA FIRST_RESID 18 DATA SEQUENCE cHHRIcHcSN RVFLcQESKV TEIPSDLPRN AIELRFVLTK LRVIQKGAFS DATA SEQUENCE GFGDLEKIEI SQNDVLEVIE ADVFSNLPKL HEIRIEKANN LLYINPEAFQ DATA SEQUENCE NLPNLQYLLI SNTGIKHLPD VHKIHSLQKV LLDIQDNINI HTIERNSFVG DATA SEQUENCE LSFESVILWL NKNGIQEIHN CAFNGTQLDE LNLSDNNNLE ELPNDVFHGA DATA SEQUENCE SGPVILDISR TRIHSLPSYG LENLKKLRAR STY 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 18 c HA 0.000 nan 4.570 nan 0.000 0.325 18 c C 0.000 174.188 174.090 0.163 0.000 1.270 18 c CA 0.000 56.370 56.329 0.069 0.000 1.963 18 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 19 H N 3.004 122.143 119.070 0.115 0.000 2.954 19 H HA 0.665 5.222 4.556 0.002 0.000 0.361 19 H C -1.334 174.132 175.328 0.229 0.000 1.122 19 H CA -0.198 55.937 56.048 0.146 0.000 1.217 19 H CB 1.327 31.143 29.762 0.089 0.000 1.776 19 H HN 0.853 nan 8.280 nan 0.000 0.533 20 H N 4.317 123.267 119.070 -0.201 0.000 2.690 20 H HA 0.318 4.875 4.556 0.002 0.000 0.368 20 H C 0.653 175.876 175.328 -0.175 0.000 1.150 20 H CA -0.572 55.453 56.048 -0.038 0.000 1.174 20 H CB 1.671 31.494 29.762 0.101 0.000 1.684 20 H HN 0.850 nan 8.280 nan 0.000 0.538 21 R N 2.287 122.603 120.500 -0.307 0.000 2.113 21 R HA -0.152 4.189 4.340 0.002 0.000 0.244 21 R C 1.577 177.919 176.300 0.070 0.000 1.142 21 R CA 2.398 58.457 56.100 -0.068 0.000 0.953 21 R CB 0.167 30.393 30.300 -0.123 0.000 0.860 21 R HN 0.590 nan 8.270 nan 0.000 0.438 22 I N -1.100 119.646 120.570 0.294 0.000 4.124 22 I HA 0.035 4.206 4.170 0.002 0.000 0.311 22 I C -0.052 176.011 176.117 -0.089 0.000 1.259 22 I CA 0.009 61.373 61.300 0.106 0.000 1.315 22 I CB 0.929 38.993 38.000 0.106 0.000 1.223 22 I HN 0.061 nan 8.210 nan 0.000 0.441 23 c N 2.140 120.693 118.600 -0.080 0.000 2.466 23 c HA 0.360 4.931 4.570 0.002 0.000 0.379 23 c C -0.132 173.820 174.090 -0.230 0.000 1.251 23 c CA -0.580 55.572 56.329 -0.294 0.000 2.263 23 c CB -0.002 42.316 42.510 -0.320 0.000 2.511 23 c HN 0.274 nan 8.230 nan 0.000 0.573 24 H N 1.499 120.575 119.070 0.009 0.000 2.782 24 H HA 0.336 4.893 4.556 0.002 0.000 0.285 24 H C 0.162 175.466 175.328 -0.040 0.000 1.093 24 H CA -0.163 55.875 56.048 -0.018 0.000 1.410 24 H CB 0.333 30.082 29.762 -0.022 0.000 1.439 24 H HN 0.854 nan 8.280 nan 0.000 0.469 25 c N 1.478 120.084 118.600 0.010 0.000 2.493 25 c HA 0.756 5.327 4.570 0.002 0.000 0.326 25 c C 1.100 175.082 174.090 -0.181 0.000 1.200 25 c CA -0.747 55.441 56.329 -0.235 0.000 1.739 25 c CB 1.506 43.591 42.510 -0.708 0.000 2.300 25 c HN 0.776 nan 8.230 nan 0.000 0.500 26 S N 0.886 116.448 115.700 -0.230 0.000 4.337 26 S HA 0.400 4.871 4.470 0.002 0.000 0.207 26 S C 0.062 174.556 174.600 -0.176 0.000 1.031 26 S CA -0.381 57.734 58.200 -0.142 0.000 1.792 26 S CB 0.005 63.148 63.200 -0.095 0.000 0.767 26 S HN 0.880 nan 8.310 nan 0.000 0.736 27 N N 2.042 120.668 118.700 -0.124 0.000 2.498 27 N HA 0.298 5.039 4.740 0.002 0.000 0.277 27 N C -0.138 175.293 175.510 -0.132 0.000 1.208 27 N CA 0.058 53.048 53.050 -0.100 0.000 1.029 27 N CB -0.193 38.260 38.487 -0.056 0.000 1.403 27 N HN 0.371 nan 8.380 nan 0.000 0.500 28 R N -0.703 119.685 120.500 -0.187 0.000 3.826 28 R HA -0.185 4.156 4.340 0.002 0.000 0.295 28 R C -0.995 175.182 176.300 -0.204 0.000 1.200 28 R CA 0.510 56.506 56.100 -0.173 0.000 0.818 28 R CB -1.738 28.560 30.300 -0.003 0.000 1.216 28 R HN 0.257 nan 8.270 nan 0.000 0.513 29 V N 1.603 121.309 119.914 -0.347 0.000 2.407 29 V HA 0.395 4.517 4.120 0.002 0.000 0.291 29 V C -0.165 175.704 176.094 -0.375 0.000 1.018 29 V CA -0.428 61.742 62.300 -0.218 0.000 0.842 29 V CB 1.272 33.022 31.823 -0.122 0.000 0.996 29 V HN 0.048 nan 8.190 nan 0.000 0.426 30 F N 5.416 125.318 119.950 -0.080 0.000 2.420 30 F HA 0.623 5.151 4.527 0.002 0.000 0.342 30 F C -0.099 175.579 175.800 -0.204 0.000 1.113 30 F CA -0.691 57.228 58.000 -0.135 0.000 1.059 30 F CB 1.682 40.577 39.000 -0.176 0.000 1.128 30 F HN 0.328 nan 8.300 nan 0.000 0.475 31 L N 4.783 126.006 121.223 0.000 0.000 2.324 31 L HA 0.522 4.863 4.340 0.002 0.000 0.274 31 L C -1.203 175.632 176.870 -0.059 0.000 1.012 31 L CA -0.396 54.420 54.840 -0.041 0.000 0.859 31 L CB 0.512 42.599 42.059 0.046 0.000 1.224 31 L HN 0.680 nan 8.230 nan 0.000 0.429 32 c N 4.724 123.224 118.600 -0.167 0.000 2.135 32 c HA 0.529 5.100 4.570 0.002 0.000 0.345 32 c C 0.222 174.326 174.090 0.022 0.000 1.067 32 c CA -0.545 55.722 56.329 -0.104 0.000 1.517 32 c CB -0.697 41.782 42.510 -0.051 0.000 1.923 32 c HN 0.815 nan 8.230 nan 0.000 0.466 33 Q N 1.650 121.484 119.800 0.058 0.000 2.345 33 Q HA 0.434 4.776 4.340 0.002 0.000 0.268 33 Q C -0.411 175.659 176.000 0.115 0.000 1.054 33 Q CA -0.212 55.660 55.803 0.116 0.000 0.835 33 Q CB 0.943 29.774 28.738 0.154 0.000 1.339 33 Q HN 0.616 nan 8.270 nan 0.000 0.447 34 E N 0.798 121.056 120.200 0.097 0.000 2.414 34 E HA -0.142 4.209 4.350 0.002 0.000 0.173 34 E C -1.541 175.101 176.600 0.070 0.000 1.551 34 E CA 0.535 56.984 56.400 0.082 0.000 0.661 34 E CB -0.993 28.762 29.700 0.092 0.000 1.108 34 E HN 0.551 nan 8.360 nan 0.000 0.365 35 S N 1.220 116.958 115.700 0.062 0.000 2.584 35 S HA 0.301 4.773 4.470 0.002 0.000 0.273 35 S C 0.807 175.431 174.600 0.039 0.000 1.311 35 S CA -0.427 57.804 58.200 0.051 0.000 1.034 35 S CB 1.222 64.457 63.200 0.058 0.000 0.939 35 S HN 0.373 nan 8.310 nan 0.000 0.513 36 K N 2.509 122.929 120.400 0.034 0.000 2.410 36 K HA 0.163 4.484 4.320 0.002 0.000 0.200 36 K C 0.180 176.794 176.600 0.023 0.000 1.023 36 K CA -0.201 56.103 56.287 0.029 0.000 1.149 36 K CB -0.594 31.924 32.500 0.030 0.000 0.859 36 K HN 0.464 nan 8.250 nan 0.000 0.514 37 V N -2.189 117.740 119.914 0.024 0.000 3.336 37 V HA 0.594 4.715 4.120 0.002 0.000 0.314 37 V C 0.460 176.554 176.094 0.000 0.000 1.088 37 V CA 0.261 62.570 62.300 0.015 0.000 1.033 37 V CB 1.409 33.245 31.823 0.022 0.000 1.181 37 V HN 0.255 nan 8.190 nan 0.000 0.449 38 T N -2.804 111.740 114.554 -0.018 0.000 3.123 38 T HA 0.394 4.745 4.350 0.002 0.000 0.266 38 T C 0.129 174.790 174.700 -0.064 0.000 0.873 38 T CA 0.372 62.452 62.100 -0.033 0.000 0.854 38 T CB -0.014 68.837 68.868 -0.028 0.000 1.254 38 T HN 0.773 nan 8.240 nan 0.000 0.570 39 E N 0.059 120.217 120.200 -0.070 0.000 2.408 39 E HA 0.642 4.993 4.350 0.002 0.000 0.275 39 E C -1.523 175.004 176.600 -0.123 0.000 0.935 39 E CA -0.839 55.492 56.400 -0.114 0.000 0.775 39 E CB 2.051 31.694 29.700 -0.094 0.000 1.277 39 E HN 0.272 nan 8.360 nan 0.000 0.455 40 I N 4.038 124.483 120.570 -0.207 0.000 2.421 40 I HA 0.178 4.349 4.170 0.002 0.000 0.291 40 I C -1.944 174.126 176.117 -0.080 0.000 1.089 40 I CA -1.616 59.563 61.300 -0.202 0.000 1.354 40 I CB 0.612 38.351 38.000 -0.434 0.000 1.413 40 I HN 0.327 nan 8.210 nan 0.000 0.513 41 P HA -0.051 nan 4.420 nan 0.000 0.261 41 P C 0.441 177.778 177.300 0.063 0.000 1.173 41 P CA 0.270 63.404 63.100 0.057 0.000 0.760 41 P CB 0.511 32.280 31.700 0.114 0.000 0.783 42 S N 0.891 116.620 115.700 0.047 0.000 2.527 42 S HA -0.082 4.389 4.470 0.002 0.000 0.222 42 S C 0.988 175.632 174.600 0.073 0.000 0.985 42 S CA 0.338 58.569 58.200 0.052 0.000 0.921 42 S CB -0.370 62.838 63.200 0.013 0.000 0.772 42 S HN 0.545 nan 8.310 nan 0.000 0.529 43 D N 1.434 121.886 120.400 0.087 0.000 2.325 43 D HA 0.094 4.735 4.640 0.002 0.000 0.234 43 D C 0.184 176.562 176.300 0.129 0.000 1.122 43 D CA -0.207 53.835 54.000 0.069 0.000 0.850 43 D CB -0.322 40.482 40.800 0.007 0.000 0.921 43 D HN 0.353 nan 8.370 nan 0.000 0.513 44 L N 1.044 122.349 121.223 0.138 0.000 2.367 44 L HA 0.258 4.599 4.340 0.002 0.000 0.275 44 L C -1.926 174.944 176.870 -0.000 0.000 1.129 44 L CA -1.740 53.103 54.840 0.004 0.000 0.839 44 L CB 0.593 42.663 42.059 0.019 0.000 1.133 44 L HN -0.273 nan 8.230 nan 0.000 0.453 45 P HA 0.011 nan 4.420 nan 0.000 0.267 45 P C -0.067 177.123 177.300 -0.184 0.000 1.201 45 P CA -0.043 63.037 63.100 -0.033 0.000 0.775 45 P CB 0.508 32.290 31.700 0.138 0.000 0.854 46 R N 2.102 122.419 120.500 -0.304 0.000 2.334 46 R HA 0.046 4.387 4.340 0.002 0.000 0.220 46 R C 0.856 176.945 176.300 -0.353 0.000 0.917 46 R CA 0.246 55.949 56.100 -0.663 0.000 1.073 46 R CB -0.223 29.787 30.300 -0.483 0.000 1.056 46 R HN 0.486 nan 8.270 nan 0.000 0.506 47 N N -0.650 117.998 118.700 -0.088 0.000 2.234 47 N HA 0.073 4.814 4.740 0.002 0.000 0.227 47 N C -0.320 175.286 175.510 0.161 0.000 1.151 47 N CA -0.142 52.930 53.050 0.037 0.000 0.865 47 N CB 0.576 39.090 38.487 0.045 0.000 1.066 47 N HN -0.022 nan 8.380 nan 0.000 0.515 48 A N 0.624 123.612 122.820 0.280 0.000 2.425 48 A HA 0.412 4.733 4.320 0.002 0.000 0.242 48 A C 0.995 178.748 177.584 0.282 0.000 1.077 48 A CA -0.221 52.062 52.037 0.411 0.000 0.781 48 A CB 0.276 19.623 19.000 0.579 0.000 1.020 48 A HN 0.265 nan 8.150 nan 0.000 0.494 49 I N -0.776 119.916 120.570 0.204 0.000 3.883 49 I HA 0.170 4.341 4.170 0.002 0.000 0.305 49 I C 0.677 176.843 176.117 0.082 0.000 1.247 49 I CA 0.615 61.988 61.300 0.122 0.000 1.350 49 I CB 0.454 38.504 38.000 0.083 0.000 1.194 49 I HN 0.809 nan 8.210 nan 0.000 0.441 50 E N 1.445 121.692 120.200 0.079 0.000 2.278 50 E HA 0.502 4.853 4.350 0.002 0.000 0.272 50 E C -1.447 175.162 176.600 0.015 0.000 0.890 50 E CA -0.496 55.917 56.400 0.022 0.000 0.770 50 E CB 1.379 31.080 29.700 0.003 0.000 1.212 50 E HN 0.045 nan 8.360 nan 0.000 0.415 51 L N 4.397 125.572 121.223 -0.080 0.000 2.313 51 L HA 0.619 4.960 4.340 0.002 0.000 0.283 51 L C -0.007 176.674 176.870 -0.314 0.000 1.013 51 L CA -0.752 53.962 54.840 -0.211 0.000 0.816 51 L CB 1.647 43.569 42.059 -0.228 0.000 1.236 51 L HN 0.456 nan 8.230 nan 0.000 0.419 52 R N 3.215 123.430 120.500 -0.476 0.000 2.409 52 R HA 0.512 4.853 4.340 0.002 0.000 0.313 52 R C -1.624 174.351 176.300 -0.540 0.000 0.953 52 R CA -0.537 55.360 56.100 -0.338 0.000 0.849 52 R CB 1.611 31.824 30.300 -0.145 0.000 1.171 52 R HN 0.347 nan 8.270 nan 0.000 0.458 53 F N 2.903 122.887 119.950 0.056 0.000 2.347 53 F HA 0.404 4.932 4.527 0.002 0.000 0.366 53 F C -0.038 175.793 175.800 0.051 0.000 1.107 53 F CA -0.863 57.168 58.000 0.051 0.000 1.058 53 F CB 1.577 40.614 39.000 0.060 0.000 1.236 53 F HN 0.001 nan 8.300 nan 0.000 0.456 54 V N 4.151 124.165 119.914 0.166 0.000 2.735 54 V HA 0.316 4.437 4.120 0.002 0.000 0.310 54 V C 0.528 176.687 176.094 0.109 0.000 1.061 54 V CA -1.317 61.054 62.300 0.119 0.000 0.913 54 V CB 2.092 33.963 31.823 0.080 0.000 1.005 54 V HN 0.738 nan 8.190 nan 0.000 0.428 55 L N 2.508 123.785 121.223 0.090 0.000 3.851 55 L HA -0.216 4.125 4.340 0.002 0.000 0.438 55 L C 0.718 177.635 176.870 0.078 0.000 1.171 55 L CA 0.376 55.261 54.840 0.074 0.000 0.895 55 L CB -1.284 40.814 42.059 0.064 0.000 1.800 55 L HN 0.897 nan 8.230 nan 0.000 0.960 56 T N -1.234 113.375 114.554 0.093 0.000 2.816 56 T HA 0.146 4.498 4.350 0.002 0.000 0.282 56 T C 1.020 175.751 174.700 0.052 0.000 0.993 56 T CA -0.481 61.671 62.100 0.087 0.000 0.994 56 T CB 1.701 70.642 68.868 0.121 0.000 1.025 56 T HN 0.040 nan 8.240 nan 0.000 0.529 57 K N 0.846 121.268 120.400 0.037 0.000 2.493 57 K HA 0.350 4.671 4.320 0.002 0.000 0.207 57 K C -0.067 176.533 176.600 0.000 0.000 1.033 57 K CA -0.143 56.156 56.287 0.019 0.000 1.161 57 K CB -0.740 31.770 32.500 0.017 0.000 0.873 57 K HN 0.465 nan 8.250 nan 0.000 0.491 58 L N 0.780 121.997 121.223 -0.010 0.000 2.540 58 L HA 0.019 4.360 4.340 0.002 0.000 0.276 58 L C 1.458 178.302 176.870 -0.044 0.000 1.212 58 L CA 0.171 54.980 54.840 -0.051 0.000 0.893 58 L CB 0.597 42.597 42.059 -0.099 0.000 1.138 58 L HN 0.159 nan 8.230 nan 0.000 0.491 59 R N 2.279 122.747 120.500 -0.054 0.000 2.194 59 R HA 0.266 4.607 4.340 0.002 0.000 0.194 59 R C -0.650 175.619 176.300 -0.051 0.000 0.985 59 R CA 0.330 56.407 56.100 -0.039 0.000 1.104 59 R CB 0.731 31.014 30.300 -0.030 0.000 1.092 59 R HN 0.438 nan 8.270 nan 0.000 0.555 60 V N 1.581 121.445 119.914 -0.082 0.000 2.638 60 V HA 0.380 4.501 4.120 0.002 0.000 0.306 60 V C -0.652 175.341 176.094 -0.169 0.000 1.052 60 V CA -0.766 61.474 62.300 -0.101 0.000 0.885 60 V CB 2.083 33.856 31.823 -0.082 0.000 0.999 60 V HN 0.120 nan 8.190 nan 0.000 0.424 61 I N 6.163 126.611 120.570 -0.204 0.000 2.256 61 I HA 0.173 4.345 4.170 0.002 0.000 0.294 61 I C 0.914 176.831 176.117 -0.333 0.000 1.127 61 I CA -0.331 60.780 61.300 -0.315 0.000 1.247 61 I CB 0.573 38.367 38.000 -0.344 0.000 1.460 61 I HN 0.714 nan 8.210 nan 0.000 0.511 62 Q N 6.140 125.757 119.800 -0.305 0.000 2.469 62 Q HA -0.056 4.285 4.340 0.002 0.000 0.279 62 Q C -0.087 175.731 176.000 -0.305 0.000 1.097 62 Q CA -0.067 55.582 55.803 -0.257 0.000 0.951 62 Q CB 0.759 29.365 28.738 -0.220 0.000 1.297 62 Q HN 0.540 nan 8.270 nan 0.000 0.465 63 K N 0.085 120.346 120.400 -0.233 0.000 2.436 63 K HA 0.189 4.510 4.320 0.002 0.000 0.275 63 K C 0.684 177.151 176.600 -0.220 0.000 0.999 63 K CA 0.760 56.911 56.287 -0.227 0.000 0.980 63 K CB -0.165 32.242 32.500 -0.155 0.000 0.919 63 K HN 0.885 nan 8.250 nan 0.000 0.484 64 G N 2.271 110.939 108.800 -0.220 0.000 2.168 64 G HA2 -0.359 3.603 3.960 0.002 0.000 0.257 64 G HA3 -0.359 3.603 3.960 0.002 0.000 0.257 64 G C 0.855 175.626 174.900 -0.214 0.000 0.997 64 G CA 0.657 45.659 45.100 -0.163 0.000 0.708 64 G HN 0.900 nan 8.290 nan 0.000 0.520 65 A N -0.566 122.001 122.820 -0.421 0.000 1.908 65 A HA 0.267 4.588 4.320 0.002 0.000 0.218 65 A C 1.603 178.847 177.584 -0.567 0.000 1.181 65 A CA 2.099 53.750 52.037 -0.643 0.000 0.627 65 A CB -0.301 18.019 19.000 -1.134 0.000 0.818 65 A HN 0.848 nan 8.150 nan 0.000 0.445 66 F N -0.326 119.528 119.950 -0.160 0.000 2.668 66 F HA 0.340 4.868 4.527 0.002 0.000 0.301 66 F C 1.066 176.956 175.800 0.150 0.000 1.106 66 F CA -0.754 57.148 58.000 -0.164 0.000 1.289 66 F CB -0.313 38.507 39.000 -0.301 0.000 1.006 66 F HN 0.016 nan 8.300 nan 0.000 0.535 67 S N 0.483 116.323 115.700 0.234 0.000 2.525 67 S HA 0.390 4.861 4.470 0.002 0.000 0.285 67 S C 1.284 176.038 174.600 0.257 0.000 1.283 67 S CA 1.068 59.382 58.200 0.190 0.000 1.072 67 S CB 0.122 63.364 63.200 0.070 0.000 0.867 67 S HN 0.908 nan 8.310 nan 0.000 0.492 68 G N 4.207 113.130 108.800 0.205 0.000 2.194 68 G HA2 -0.226 3.736 3.960 0.002 0.000 0.236 68 G HA3 -0.226 3.736 3.960 0.002 0.000 0.236 68 G C 0.052 175.003 174.900 0.084 0.000 0.987 68 G CA -0.161 45.001 45.100 0.103 0.000 0.635 68 G HN 0.666 nan 8.290 nan 0.000 0.520 69 F N 2.744 122.735 119.950 0.068 0.000 2.662 69 F HA 0.456 4.984 4.527 0.002 0.000 0.343 69 F C 1.846 177.670 175.800 0.040 0.000 1.302 69 F CA 0.456 58.494 58.000 0.063 0.000 1.142 69 F CB 0.607 39.657 39.000 0.082 0.000 1.524 69 F HN 0.092 nan 8.300 nan 0.000 0.668 70 G N 0.486 109.350 108.800 0.107 0.000 2.679 70 G HA2 -0.146 3.815 3.960 0.002 0.000 0.212 70 G HA3 -0.146 3.815 3.960 0.002 0.000 0.212 70 G C 1.020 175.964 174.900 0.074 0.000 1.137 70 G CA 0.408 45.554 45.100 0.076 0.000 0.787 70 G HN 0.407 nan 8.290 nan 0.000 0.534 71 D N -0.876 119.587 120.400 0.104 0.000 2.474 71 D HA 0.123 4.764 4.640 0.002 0.000 0.213 71 D C 0.483 176.849 176.300 0.110 0.000 1.120 71 D CA -0.507 53.549 54.000 0.093 0.000 0.836 71 D CB 0.637 41.489 40.800 0.086 0.000 1.019 71 D HN 0.135 nan 8.370 nan 0.000 0.507 72 L N 1.658 122.973 121.223 0.154 0.000 2.455 72 L HA 0.064 4.405 4.340 0.002 0.000 0.272 72 L C 1.094 177.968 176.870 0.007 0.000 1.174 72 L CA 0.919 55.823 54.840 0.106 0.000 0.869 72 L CB 0.564 42.679 42.059 0.093 0.000 1.130 72 L HN -0.104 nan 8.230 nan 0.000 0.474 73 E N 2.833 123.037 120.200 0.007 0.000 2.391 73 E HA 0.181 4.532 4.350 0.002 0.000 0.206 73 E C -0.326 176.280 176.600 0.010 0.000 0.851 73 E CA 0.134 56.532 56.400 -0.002 0.000 1.059 73 E CB 0.665 30.437 29.700 0.119 0.000 1.065 73 E HN 0.493 nan 8.360 nan 0.000 0.512 74 K N 1.163 121.562 120.400 -0.003 0.000 2.482 74 K HA 0.485 4.807 4.320 0.002 0.000 0.251 74 K C -1.176 175.388 176.600 -0.059 0.000 0.936 74 K CA -0.335 55.949 56.287 -0.005 0.000 0.791 74 K CB 2.455 34.969 32.500 0.024 0.000 1.213 74 K HN -0.080 nan 8.250 nan 0.000 0.428 75 I N 2.360 122.886 120.570 -0.073 0.000 2.411 75 I HA 0.213 4.384 4.170 0.002 0.000 0.284 75 I C -0.365 175.763 176.117 0.019 0.000 1.012 75 I CA -0.581 60.675 61.300 -0.073 0.000 1.119 75 I CB 1.701 39.616 38.000 -0.142 0.000 1.261 75 I HN 0.593 nan 8.210 nan 0.000 0.448 76 E N 8.018 128.250 120.200 0.053 0.000 2.151 76 E HA 0.550 4.901 4.350 0.002 0.000 0.275 76 E C -1.326 175.390 176.600 0.192 0.000 0.936 76 E CA -0.581 55.874 56.400 0.092 0.000 0.777 76 E CB 1.619 31.352 29.700 0.056 0.000 1.108 76 E HN 0.583 nan 8.360 nan 0.000 0.401 77 I N 3.920 124.612 120.570 0.203 0.000 2.466 77 I HA 0.204 4.375 4.170 0.002 0.000 0.279 77 I C -0.619 175.595 176.117 0.162 0.000 1.033 77 I CA -0.461 60.991 61.300 0.253 0.000 1.123 77 I CB 1.717 39.865 38.000 0.247 0.000 1.237 77 I HN 0.335 nan 8.210 nan 0.000 0.460 78 S N 5.421 121.211 115.700 0.150 0.000 2.557 78 S HA 0.386 4.857 4.470 0.002 0.000 0.291 78 S C -0.690 173.967 174.600 0.094 0.000 1.116 78 S CA -0.300 57.964 58.200 0.106 0.000 0.992 78 S CB 1.105 64.358 63.200 0.089 0.000 1.028 78 S HN 0.646 nan 8.310 nan 0.000 0.484 79 Q N 2.519 122.364 119.800 0.075 0.000 2.453 79 Q HA -0.170 4.171 4.340 0.002 0.000 0.350 79 Q C -1.046 174.994 176.000 0.066 0.000 1.447 79 Q CA 0.606 56.446 55.803 0.063 0.000 0.968 79 Q CB -1.529 27.242 28.738 0.056 0.000 1.175 79 Q HN 0.653 nan 8.270 nan 0.000 0.354 80 N N 1.465 120.202 118.700 0.062 0.000 2.531 80 N HA 0.096 4.837 4.740 0.002 0.000 0.268 80 N C -0.256 175.278 175.510 0.040 0.000 1.023 80 N CA -0.581 52.502 53.050 0.055 0.000 0.896 80 N CB 1.379 39.900 38.487 0.058 0.000 1.233 80 N HN 0.110 nan 8.380 nan 0.000 0.512 81 D N 0.655 121.075 120.400 0.035 0.000 2.182 81 D HA -0.105 4.536 4.640 0.002 0.000 0.201 81 D C 1.701 178.015 176.300 0.023 0.000 0.986 81 D CA 1.484 55.501 54.000 0.028 0.000 0.847 81 D CB 0.429 41.245 40.800 0.026 0.000 0.942 81 D HN 0.456 nan 8.370 nan 0.000 0.467 82 V N -1.538 118.388 119.914 0.019 0.000 3.159 82 V HA 0.315 4.436 4.120 0.002 0.000 0.333 82 V C 0.162 176.260 176.094 0.006 0.000 1.424 82 V CA -0.718 61.590 62.300 0.012 0.000 1.125 82 V CB -0.093 31.735 31.823 0.008 0.000 1.075 82 V HN -0.103 nan 8.190 nan 0.000 0.482 83 L N 1.617 122.845 121.223 0.008 0.000 2.361 83 L HA 0.463 4.804 4.340 0.002 0.000 0.278 83 L C 0.858 177.735 176.870 0.012 0.000 1.113 83 L CA 1.158 55.997 54.840 -0.001 0.000 0.849 83 L CB 0.494 42.554 42.059 0.002 0.000 1.155 83 L HN 0.386 nan 8.230 nan 0.000 0.452 84 E N 3.093 123.300 120.200 0.011 0.000 2.508 84 E HA 0.256 4.607 4.350 0.002 0.000 0.217 84 E C -0.973 175.665 176.600 0.065 0.000 0.896 84 E CA 0.036 56.458 56.400 0.037 0.000 1.118 84 E CB 1.131 30.850 29.700 0.032 0.000 1.133 84 E HN 0.427 nan 8.360 nan 0.000 0.526 85 V N 1.885 121.816 119.914 0.028 0.000 2.711 85 V HA 0.372 4.493 4.120 0.002 0.000 0.304 85 V C -0.909 175.136 176.094 -0.082 0.000 1.097 85 V CA -0.627 61.691 62.300 0.029 0.000 0.906 85 V CB 2.118 33.990 31.823 0.083 0.000 1.015 85 V HN 0.075 nan 8.190 nan 0.000 0.427 86 I N 3.571 124.043 120.570 -0.163 0.000 2.354 86 I HA 0.405 4.577 4.170 0.002 0.000 0.286 86 I C 0.598 176.529 176.117 -0.310 0.000 1.007 86 I CA -0.266 60.893 61.300 -0.235 0.000 1.167 86 I CB 1.507 39.387 38.000 -0.199 0.000 1.320 86 I HN 0.675 nan 8.210 nan 0.000 0.458 87 E N 3.624 123.660 120.200 -0.274 0.000 2.421 87 E HA 0.432 4.783 4.350 0.002 0.000 0.253 87 E C 0.190 176.627 176.600 -0.271 0.000 1.277 87 E CA -0.575 55.684 56.400 -0.234 0.000 0.968 87 E CB 0.698 30.290 29.700 -0.181 0.000 1.040 87 E HN 0.683 nan 8.360 nan 0.000 0.512 88 A N 1.323 124.025 122.820 -0.197 0.000 2.425 88 A HA 0.069 4.390 4.320 0.002 0.000 0.242 88 A C -0.244 177.220 177.584 -0.200 0.000 1.077 88 A CA -0.183 51.747 52.037 -0.179 0.000 0.781 88 A CB 0.057 18.994 19.000 -0.105 0.000 1.020 88 A HN 0.755 nan 8.150 nan 0.000 0.494 89 D N 0.233 120.521 120.400 -0.187 0.000 2.708 89 D HA -0.145 4.496 4.640 0.002 0.000 0.236 89 D C 0.665 176.817 176.300 -0.246 0.000 1.146 89 D CA 1.103 55.003 54.000 -0.168 0.000 0.662 89 D CB -1.887 38.849 40.800 -0.108 0.000 1.059 89 D HN 0.258 nan 8.370 nan 0.000 0.428 90 V N -1.373 118.296 119.914 -0.409 0.000 2.492 90 V HA -0.023 4.098 4.120 0.002 0.000 0.241 90 V C 1.091 176.869 176.094 -0.528 0.000 1.041 90 V CA 1.010 62.943 62.300 -0.612 0.000 1.057 90 V CB -0.053 31.187 31.823 -0.970 0.000 0.711 90 V HN 0.154 nan 8.190 nan 0.000 0.468 91 F N 2.058 121.900 119.950 -0.180 0.000 2.441 91 F HA 0.508 5.036 4.527 0.002 0.000 0.337 91 F C 0.508 176.269 175.800 -0.064 0.000 1.182 91 F CA -0.591 57.343 58.000 -0.110 0.000 1.279 91 F CB 0.193 39.058 39.000 -0.225 0.000 1.614 91 F HN 0.037 nan 8.300 nan 0.000 0.574 92 S N -0.369 115.378 115.700 0.079 0.000 2.538 92 S HA 0.488 4.960 4.470 0.002 0.000 0.288 92 S C -0.393 174.251 174.600 0.073 0.000 1.108 92 S CA -1.041 57.191 58.200 0.054 0.000 0.971 92 S CB 1.042 64.240 63.200 -0.003 0.000 1.041 92 S HN 0.560 nan 8.310 nan 0.000 0.483 93 N N 0.818 119.560 118.700 0.070 0.000 2.642 93 N HA -0.152 4.589 4.740 0.002 0.000 0.269 93 N C -1.321 174.239 175.510 0.084 0.000 1.073 93 N CA 0.613 53.705 53.050 0.071 0.000 0.748 93 N CB -1.346 37.177 38.487 0.060 0.000 0.894 93 N HN 0.688 nan 8.380 nan 0.000 0.548 94 L N 0.301 121.572 121.223 0.080 0.000 2.470 94 L HA 0.325 4.666 4.340 0.002 0.000 0.253 94 L C -1.687 175.201 176.870 0.030 0.000 1.163 94 L CA -1.609 53.278 54.840 0.077 0.000 0.932 94 L CB 1.601 43.712 42.059 0.087 0.000 1.213 94 L HN 0.014 nan 8.230 nan 0.000 0.485 95 P HA -0.101 nan 4.420 nan 0.000 0.228 95 P C 0.841 178.116 177.300 -0.042 0.000 1.151 95 P CA 1.122 64.229 63.100 0.011 0.000 0.770 95 P CB 0.192 31.910 31.700 0.031 0.000 0.786 96 K N -1.635 118.714 120.400 -0.084 0.000 2.374 96 K HA 0.149 4.470 4.320 0.002 0.000 0.202 96 K C 0.180 176.493 176.600 -0.478 0.000 1.040 96 K CA -0.537 55.622 56.287 -0.214 0.000 1.085 96 K CB 0.148 32.604 32.500 -0.074 0.000 0.873 96 K HN 0.037 nan 8.250 nan 0.000 0.539 97 L N 1.879 122.929 121.223 -0.289 0.000 2.462 97 L HA -0.020 4.321 4.340 0.002 0.000 0.272 97 L C 0.684 177.351 176.870 -0.339 0.000 1.166 97 L CA 0.889 55.578 54.840 -0.252 0.000 0.880 97 L CB 0.286 42.288 42.059 -0.096 0.000 1.142 97 L HN 0.191 nan 8.230 nan 0.000 0.473 98 H N 3.132 122.210 119.070 0.012 0.000 2.695 98 H HA 0.274 4.831 4.556 0.002 0.000 0.267 98 H C -0.222 175.121 175.328 0.026 0.000 0.973 98 H CA 0.186 56.244 56.048 0.017 0.000 1.223 98 H CB 0.777 30.551 29.762 0.020 0.000 1.442 98 H HN 0.668 nan 8.280 nan 0.000 0.478 99 E N 1.034 121.304 120.200 0.115 0.000 2.256 99 E HA 0.456 4.807 4.350 0.002 0.000 0.268 99 E C -1.308 175.288 176.600 -0.007 0.000 0.877 99 E CA -0.431 56.036 56.400 0.111 0.000 0.757 99 E CB 1.856 31.660 29.700 0.174 0.000 1.183 99 E HN 0.056 nan 8.360 nan 0.000 0.418 100 I N 3.927 124.443 120.570 -0.090 0.000 2.436 100 I HA 0.461 4.632 4.170 0.002 0.000 0.289 100 I C -0.346 175.684 176.117 -0.145 0.000 1.010 100 I CA -0.754 60.429 61.300 -0.195 0.000 1.098 100 I CB 1.920 39.684 38.000 -0.393 0.000 1.266 100 I HN 0.359 nan 8.210 nan 0.000 0.434 101 R N 6.327 126.796 120.500 -0.053 0.000 2.473 101 R HA 0.628 4.969 4.340 0.002 0.000 0.303 101 R C -1.330 174.993 176.300 0.038 0.000 1.002 101 R CA -0.460 55.645 56.100 0.009 0.000 0.884 101 R CB 1.587 31.947 30.300 0.100 0.000 1.173 101 R HN 0.557 nan 8.270 nan 0.000 0.464 102 I N 3.016 123.602 120.570 0.027 0.000 2.354 102 I HA 0.302 4.473 4.170 0.002 0.000 0.286 102 I C -0.413 175.742 176.117 0.063 0.000 1.007 102 I CA -0.267 61.075 61.300 0.069 0.000 1.167 102 I CB 1.662 39.713 38.000 0.085 0.000 1.320 102 I HN 0.420 nan 8.210 nan 0.000 0.458 103 E N 6.004 126.249 120.200 0.075 0.000 2.256 103 E HA 0.392 4.743 4.350 0.002 0.000 0.268 103 E C -0.936 175.702 176.600 0.063 0.000 0.877 103 E CA -1.033 55.407 56.400 0.067 0.000 0.757 103 E CB 1.921 31.664 29.700 0.071 0.000 1.183 103 E HN 0.334 nan 8.360 nan 0.000 0.418 104 K N 0.564 120.995 120.400 0.052 0.000 3.239 104 K HA -0.209 4.112 4.320 0.002 0.000 0.270 104 K C -0.717 175.912 176.600 0.048 0.000 1.049 104 K CA 0.553 56.868 56.287 0.046 0.000 0.769 104 K CB -1.256 31.272 32.500 0.046 0.000 1.305 104 K HN 0.503 nan 8.250 nan 0.000 0.469 105 A N 1.397 124.246 122.820 0.048 0.000 3.000 105 A HA 0.197 4.518 4.320 0.002 0.000 0.315 105 A C 1.171 178.778 177.584 0.038 0.000 1.434 105 A CA -0.072 51.993 52.037 0.046 0.000 1.108 105 A CB 0.068 19.099 19.000 0.052 0.000 1.171 105 A HN 0.457 nan 8.150 nan 0.000 0.524 106 N N 2.099 120.819 118.700 0.033 0.000 2.096 106 N HA -0.219 4.522 4.740 0.002 0.000 0.195 106 N C 0.633 176.159 175.510 0.027 0.000 1.017 106 N CA 2.410 55.477 53.050 0.028 0.000 0.870 106 N CB -0.023 38.480 38.487 0.026 0.000 1.024 106 N HN 0.560 nan 8.380 nan 0.000 0.434 107 N N -0.502 118.215 118.700 0.028 0.000 2.235 107 N HA 0.062 4.804 4.740 0.002 0.000 0.231 107 N C -0.784 174.747 175.510 0.035 0.000 1.177 107 N CA -0.343 52.724 53.050 0.028 0.000 0.874 107 N CB 0.372 38.873 38.487 0.024 0.000 1.097 107 N HN 0.221 nan 8.380 nan 0.000 0.518 108 L N 2.196 123.443 121.223 0.040 0.000 2.385 108 L HA 0.152 4.493 4.340 0.002 0.000 0.281 108 L C 0.821 177.729 176.870 0.062 0.000 1.106 108 L CA 0.194 55.063 54.840 0.049 0.000 0.856 108 L CB 0.129 42.217 42.059 0.049 0.000 1.186 108 L HN 0.120 nan 8.230 nan 0.000 0.453 109 L N 3.794 125.068 121.223 0.085 0.000 2.858 109 L HA 0.487 4.829 4.340 0.002 0.000 0.251 109 L C -0.660 176.327 176.870 0.197 0.000 1.149 109 L CA -0.424 54.479 54.840 0.105 0.000 0.955 109 L CB 0.057 42.162 42.059 0.075 0.000 1.289 109 L HN 0.503 nan 8.230 nan 0.000 0.542 110 Y N 1.583 121.896 120.300 0.022 0.000 2.315 110 Y HA 0.637 5.188 4.550 0.002 0.000 0.324 110 Y C -1.406 174.509 175.900 0.024 0.000 1.062 110 Y CA -1.888 56.226 58.100 0.023 0.000 1.159 110 Y CB 1.198 39.661 38.460 0.006 0.000 1.145 110 Y HN 0.029 nan 8.280 nan 0.000 0.442 111 I N 6.358 126.754 120.570 -0.290 0.000 2.328 111 I HA 0.211 4.382 4.170 0.002 0.000 0.287 111 I C 0.147 175.908 176.117 -0.593 0.000 1.012 111 I CA -0.800 60.282 61.300 -0.363 0.000 1.195 111 I CB 1.018 39.005 38.000 -0.022 0.000 1.350 111 I HN 0.610 nan 8.210 nan 0.000 0.464 112 N N 8.642 126.853 118.700 -0.815 0.000 2.412 112 N HA 0.011 4.752 4.740 0.002 0.000 0.258 112 N C -1.785 173.610 175.510 -0.192 0.000 1.236 112 N CA -0.821 51.902 53.050 -0.544 0.000 0.882 112 N CB 1.372 39.639 38.487 -0.366 0.000 1.066 112 N HN 0.285 nan 8.380 nan 0.000 0.465 113 P HA -0.090 nan 4.420 nan 0.000 0.224 113 P C -0.247 177.061 177.300 0.014 0.000 1.142 113 P CA 1.257 64.363 63.100 0.009 0.000 0.778 113 P CB 0.156 31.877 31.700 0.034 0.000 0.764 114 E N -1.538 118.641 120.200 -0.034 0.000 2.585 114 E HA 0.298 4.649 4.350 0.002 0.000 0.206 114 E C 1.217 177.757 176.600 -0.100 0.000 1.007 114 E CA -0.179 56.192 56.400 -0.049 0.000 1.028 114 E CB 0.243 29.917 29.700 -0.043 0.000 1.087 114 E HN 0.151 nan 8.360 nan 0.000 0.455 115 A N 0.841 123.583 122.820 -0.130 0.000 1.968 115 A HA 0.028 4.349 4.320 0.002 0.000 0.217 115 A C 0.560 177.898 177.584 -0.410 0.000 1.169 115 A CA 0.719 52.550 52.037 -0.344 0.000 0.638 115 A CB -0.117 18.606 19.000 -0.461 0.000 0.812 115 A HN 0.124 nan 8.150 nan 0.000 0.446 116 F N -0.379 119.583 119.950 0.019 0.000 2.426 116 F HA 0.625 5.153 4.527 0.002 0.000 0.348 116 F C 0.114 175.866 175.800 -0.080 0.000 1.124 116 F CA -0.406 57.610 58.000 0.026 0.000 1.008 116 F CB 1.595 40.584 39.000 -0.019 0.000 1.139 116 F HN 0.066 nan 8.300 nan 0.000 0.452 117 Q N 1.843 121.696 119.800 0.088 0.000 2.284 117 Q HA 0.229 4.570 4.340 0.002 0.000 0.269 117 Q C -0.614 175.403 176.000 0.028 0.000 1.026 117 Q CA -0.970 54.831 55.803 -0.004 0.000 0.831 117 Q CB 2.250 30.976 28.738 -0.019 0.000 1.322 117 Q HN 0.738 nan 8.270 nan 0.000 0.419 118 N N 3.057 121.763 118.700 0.010 0.000 2.614 118 N HA -0.200 4.541 4.740 0.002 0.000 0.276 118 N C -1.464 174.086 175.510 0.068 0.000 1.119 118 N CA 0.173 53.268 53.050 0.075 0.000 0.742 118 N CB -0.268 38.279 38.487 0.100 0.000 0.900 118 N HN 0.472 nan 8.380 nan 0.000 0.549 119 L N 2.723 123.976 121.223 0.050 0.000 2.445 119 L HA 0.349 4.691 4.340 0.002 0.000 0.252 119 L C -1.686 175.201 176.870 0.028 0.000 1.105 119 L CA -1.714 53.150 54.840 0.039 0.000 0.943 119 L CB 1.465 43.547 42.059 0.037 0.000 1.277 119 L HN 0.119 nan 8.230 nan 0.000 0.465 120 P HA -0.066 nan 4.420 nan 0.000 0.222 120 P C 0.707 178.043 177.300 0.060 0.000 1.147 120 P CA 1.061 64.199 63.100 0.064 0.000 0.790 120 P CB 0.241 31.989 31.700 0.080 0.000 0.780 121 N N -1.422 117.303 118.700 0.043 0.000 2.204 121 N HA 0.100 4.841 4.740 0.002 0.000 0.219 121 N C -0.038 175.549 175.510 0.129 0.000 1.151 121 N CA -0.304 52.805 53.050 0.099 0.000 0.867 121 N CB -0.082 38.436 38.487 0.052 0.000 1.043 121 N HN 0.111 nan 8.380 nan 0.000 0.516 122 L N 1.404 122.654 121.223 0.044 0.000 2.462 122 L HA 0.037 4.378 4.340 0.002 0.000 0.272 122 L C 1.144 178.044 176.870 0.050 0.000 1.166 122 L CA 0.817 55.676 54.840 0.031 0.000 0.880 122 L CB 0.689 42.731 42.059 -0.027 0.000 1.142 122 L HN 0.099 nan 8.230 nan 0.000 0.473 123 Q N 3.680 123.534 119.800 0.090 0.000 2.422 123 Q HA 0.123 4.464 4.340 0.002 0.000 0.255 123 Q C -0.975 175.086 176.000 0.102 0.000 0.864 123 Q CA 0.151 56.001 55.803 0.077 0.000 0.968 123 Q CB 0.988 29.777 28.738 0.084 0.000 1.130 123 Q HN 0.624 nan 8.270 nan 0.000 0.556 124 Y N 0.985 121.254 120.300 -0.051 0.000 2.331 124 Y HA 0.456 5.007 4.550 0.002 0.000 0.326 124 Y C -1.890 173.958 175.900 -0.086 0.000 1.020 124 Y CA -1.669 56.387 58.100 -0.074 0.000 1.136 124 Y CB 1.370 39.800 38.460 -0.049 0.000 1.157 124 Y HN -0.053 nan 8.280 nan 0.000 0.444 125 L N 8.425 129.245 121.223 -0.672 0.000 2.345 125 L HA 0.598 4.939 4.340 0.002 0.000 0.274 125 L C -2.235 174.192 176.870 -0.738 0.000 0.999 125 L CA -0.827 53.653 54.840 -0.601 0.000 0.849 125 L CB 1.096 42.896 42.059 -0.432 0.000 1.220 125 L HN 0.636 nan 8.230 nan 0.000 0.422 126 L N 6.432 127.231 121.223 -0.707 0.000 2.317 126 L HA 0.712 5.053 4.340 0.002 0.000 0.281 126 L C -1.122 175.646 176.870 -0.171 0.000 1.024 126 L CA -0.074 54.507 54.840 -0.432 0.000 0.810 126 L CB 1.409 43.311 42.059 -0.263 0.000 1.240 126 L HN 0.582 nan 8.230 nan 0.000 0.427 127 I N 4.521 125.042 120.570 -0.082 0.000 2.542 127 I HA 0.349 4.520 4.170 0.002 0.000 0.278 127 I C -0.724 175.405 176.117 0.020 0.000 1.069 127 I CA -0.137 61.153 61.300 -0.016 0.000 1.100 127 I CB 1.465 39.457 38.000 -0.013 0.000 1.204 127 I HN 0.566 nan 8.210 nan 0.000 0.470 128 S N 4.344 120.066 115.700 0.037 0.000 2.532 128 S HA 0.455 4.926 4.470 0.002 0.000 0.301 128 S C 0.254 174.877 174.600 0.040 0.000 1.083 128 S CA -0.687 57.540 58.200 0.044 0.000 1.025 128 S CB 1.623 64.857 63.200 0.057 0.000 1.056 128 S HN 0.674 nan 8.310 nan 0.000 0.494 129 N N 1.284 120.004 118.700 0.032 0.000 2.708 129 N HA -0.132 4.609 4.740 0.002 0.000 0.255 129 N C -1.002 174.525 175.510 0.029 0.000 1.046 129 N CA 0.852 53.919 53.050 0.028 0.000 0.715 129 N CB -0.844 37.662 38.487 0.031 0.000 0.895 129 N HN 0.686 nan 8.380 nan 0.000 0.545 130 T N -1.592 112.976 114.554 0.024 0.000 2.901 130 T HA 0.572 4.923 4.350 0.002 0.000 0.293 130 T C 1.296 176.006 174.700 0.016 0.000 1.084 130 T CA -0.020 62.096 62.100 0.027 0.000 1.008 130 T CB 1.851 70.740 68.868 0.036 0.000 1.170 130 T HN 0.169 nan 8.240 nan 0.000 0.509 131 G N 0.885 109.699 108.800 0.023 0.000 3.141 131 G HA2 0.254 4.216 3.960 0.002 0.000 0.218 131 G HA3 0.254 4.216 3.960 0.002 0.000 0.218 131 G C 0.689 175.599 174.900 0.018 0.000 1.170 131 G CA -0.398 44.711 45.100 0.016 0.000 0.769 131 G HN 0.802 nan 8.290 nan 0.000 0.546 132 I N -2.221 118.366 120.570 0.028 0.000 2.880 132 I HA 0.138 4.309 4.170 0.002 0.000 0.296 132 I C 0.753 176.870 176.117 -0.000 0.000 1.220 132 I CA 0.296 61.623 61.300 0.045 0.000 1.435 132 I CB 0.628 38.662 38.000 0.057 0.000 1.339 132 I HN -0.135 nan 8.210 nan 0.000 0.583 133 K N 2.920 123.334 120.400 0.023 0.000 2.358 133 K HA 0.293 4.614 4.320 0.002 0.000 0.200 133 K C -0.532 175.949 176.600 -0.199 0.000 1.030 133 K CA -0.128 56.110 56.287 -0.081 0.000 1.097 133 K CB 0.168 32.657 32.500 -0.019 0.000 0.862 133 K HN 0.691 nan 8.250 nan 0.000 0.534 134 H N -0.671 118.390 119.070 -0.015 0.000 3.012 134 H HA 0.313 4.871 4.556 0.002 0.000 0.367 134 H C -0.931 174.379 175.328 -0.029 0.000 1.211 134 H CA -0.750 55.284 56.048 -0.023 0.000 1.139 134 H CB 1.575 31.335 29.762 -0.003 0.000 1.838 134 H HN -0.138 nan 8.280 nan 0.000 0.550 135 L N 3.418 124.702 121.223 0.102 0.000 2.483 135 L HA 0.178 4.519 4.340 0.002 0.000 0.276 135 L C -1.834 175.034 176.870 -0.004 0.000 1.213 135 L CA -1.609 53.240 54.840 0.016 0.000 0.843 135 L CB 0.117 42.136 42.059 -0.067 0.000 1.107 135 L HN 0.446 nan 8.230 nan 0.000 0.487 136 P HA -0.034 nan 4.420 nan 0.000 0.269 136 P C -0.856 176.387 177.300 -0.096 0.000 1.209 136 P CA -0.198 62.877 63.100 -0.041 0.000 0.776 136 P CB 0.395 31.988 31.700 -0.178 0.000 0.876 137 D N 1.886 122.279 120.400 -0.012 0.000 2.336 137 D HA 0.079 4.720 4.640 0.002 0.000 0.249 137 D C 0.697 176.962 176.300 -0.059 0.000 1.213 137 D CA -0.147 53.851 54.000 -0.003 0.000 0.870 137 D CB 0.739 41.583 40.800 0.073 0.000 1.076 137 D HN 0.126 nan 8.370 nan 0.000 0.483 138 V N 2.948 122.784 119.914 -0.129 0.000 3.528 138 V HA 0.080 4.201 4.120 0.002 0.000 0.294 138 V C 1.833 177.818 176.094 -0.182 0.000 1.404 138 V CA 0.052 62.230 62.300 -0.203 0.000 1.065 138 V CB -0.328 31.364 31.823 -0.217 0.000 0.904 138 V HN 0.646 nan 8.190 nan 0.000 0.435 139 H N 1.343 120.324 119.070 -0.149 0.000 2.521 139 H HA 0.053 4.610 4.556 0.002 0.000 0.286 139 H C 1.266 176.445 175.328 -0.249 0.000 1.034 139 H CA 1.469 57.434 56.048 -0.139 0.000 1.278 139 H CB 0.092 29.801 29.762 -0.088 0.000 1.386 139 H HN 0.481 nan 8.280 nan 0.000 0.567 140 K N 0.398 120.343 120.400 -0.759 0.000 2.399 140 K HA 0.258 4.579 4.320 0.002 0.000 0.204 140 K C 1.633 177.798 176.600 -0.726 0.000 1.023 140 K CA -0.232 55.567 56.287 -0.813 0.000 1.127 140 K CB 0.641 32.790 32.500 -0.586 0.000 0.856 140 K HN 0.228 nan 8.250 nan 0.000 0.514 141 I N 0.315 120.594 120.570 -0.486 0.000 2.286 141 I HA -0.193 3.978 4.170 0.002 0.000 0.245 141 I C -0.017 175.985 176.117 -0.192 0.000 1.104 141 I CA 0.695 61.845 61.300 -0.250 0.000 1.397 141 I CB -0.191 37.700 38.000 -0.181 0.000 1.072 141 I HN 0.369 nan 8.210 nan 0.000 0.417 142 H N 1.027 119.921 119.070 -0.294 0.000 2.819 142 H HA -0.115 4.442 4.556 0.002 0.000 0.323 142 H C 0.490 175.549 175.328 -0.447 0.000 1.243 142 H CA 0.379 56.099 56.048 -0.547 0.000 1.163 142 H CB -1.877 27.776 29.762 -0.183 0.000 1.493 142 H HN 0.234 nan 8.280 nan 0.000 0.434 143 S N -0.086 115.445 115.700 -0.281 0.000 2.565 143 S HA 0.329 4.800 4.470 0.002 0.000 0.276 143 S C 1.590 176.141 174.600 -0.081 0.000 1.326 143 S CA -0.713 57.414 58.200 -0.122 0.000 1.045 143 S CB 0.609 63.759 63.200 -0.084 0.000 0.918 143 S HN 0.443 nan 8.310 nan 0.000 0.505 144 L N 3.285 124.541 121.223 0.055 0.000 2.591 144 L HA 0.165 4.506 4.340 0.002 0.000 0.228 144 L C 0.906 177.833 176.870 0.096 0.000 1.133 144 L CA 0.345 55.270 54.840 0.142 0.000 0.880 144 L CB -0.267 41.882 42.059 0.150 0.000 1.033 144 L HN 0.623 nan 8.230 nan 0.000 0.450 145 Q N 0.126 119.957 119.800 0.053 0.000 2.359 145 Q HA 0.370 4.712 4.340 0.002 0.000 0.275 145 Q C -0.582 175.426 176.000 0.012 0.000 1.082 145 Q CA -0.897 54.930 55.803 0.039 0.000 0.849 145 Q CB 2.118 30.883 28.738 0.045 0.000 1.377 145 Q HN 0.049 nan 8.270 nan 0.000 0.452 146 K N 0.677 121.078 120.400 0.002 0.000 2.485 146 K HA 0.186 4.507 4.320 0.002 0.000 0.277 146 K C -0.705 175.873 176.600 -0.036 0.000 0.990 146 K CA 0.143 56.417 56.287 -0.022 0.000 0.994 146 K CB 0.450 32.930 32.500 -0.032 0.000 0.906 146 K HN 0.214 nan 8.250 nan 0.000 0.488 147 V N 4.133 124.009 119.914 -0.063 0.000 2.531 147 V HA 0.201 4.322 4.120 0.002 0.000 0.301 147 V C -1.054 174.961 176.094 -0.131 0.000 1.034 147 V CA -0.971 61.282 62.300 -0.078 0.000 0.865 147 V CB 1.644 33.416 31.823 -0.085 0.000 0.995 147 V HN 0.504 nan 8.190 nan 0.000 0.424 148 L N 6.515 127.669 121.223 -0.115 0.000 2.262 148 L HA 0.639 4.980 4.340 0.002 0.000 0.288 148 L C -0.815 175.930 176.870 -0.210 0.000 1.035 148 L CA -0.106 54.605 54.840 -0.214 0.000 0.820 148 L CB 1.151 43.129 42.059 -0.135 0.000 1.204 148 L HN 0.633 nan 8.230 nan 0.000 0.424 149 L N 5.451 126.514 121.223 -0.267 0.000 2.276 149 L HA 0.516 4.857 4.340 0.002 0.000 0.286 149 L C -0.964 175.820 176.870 -0.144 0.000 1.024 149 L CA 0.174 54.885 54.840 -0.215 0.000 0.826 149 L CB 0.924 42.910 42.059 -0.122 0.000 1.211 149 L HN 0.622 nan 8.230 nan 0.000 0.422 150 D N 6.251 126.574 120.400 -0.128 0.000 2.461 150 D HA 0.337 4.978 4.640 0.002 0.000 0.240 150 D C -0.952 175.384 176.300 0.060 0.000 1.094 150 D CA -0.070 53.989 54.000 0.098 0.000 0.868 150 D CB 0.629 41.575 40.800 0.243 0.000 1.062 150 D HN 0.501 nan 8.370 nan 0.000 0.530 151 I N 3.399 124.033 120.570 0.107 0.000 2.437 151 I HA 0.240 4.411 4.170 0.002 0.000 0.279 151 I C 0.017 176.188 176.117 0.089 0.000 1.028 151 I CA -0.404 60.940 61.300 0.072 0.000 1.142 151 I CB 1.398 39.437 38.000 0.066 0.000 1.266 151 I HN 0.111 nan 8.210 nan 0.000 0.461 152 Q N 4.143 123.986 119.800 0.071 0.000 2.433 152 Q HA 0.307 4.648 4.340 0.002 0.000 0.279 152 Q C -0.620 175.401 176.000 0.035 0.000 1.105 152 Q CA -0.831 55.006 55.803 0.057 0.000 0.815 152 Q CB 2.190 30.965 28.738 0.061 0.000 1.403 152 Q HN 0.489 nan 8.270 nan 0.000 0.435 153 D N 1.268 121.682 120.400 0.023 0.000 2.737 153 D HA -0.190 4.451 4.640 0.002 0.000 0.233 153 D C -0.795 175.509 176.300 0.008 0.000 1.155 153 D CA 0.728 54.736 54.000 0.014 0.000 0.667 153 D CB -0.706 40.105 40.800 0.017 0.000 1.060 153 D HN 0.463 nan 8.370 nan 0.000 0.427 154 N N 0.949 119.649 118.700 -0.000 0.000 3.091 154 N HA 0.187 4.928 4.740 0.002 0.000 0.255 154 N C 1.407 176.883 175.510 -0.056 0.000 1.204 154 N CA -0.302 52.736 53.050 -0.020 0.000 0.990 154 N CB 0.637 39.115 38.487 -0.015 0.000 1.260 154 N HN 0.335 nan 8.380 nan 0.000 0.502 155 I N 0.703 121.245 120.570 -0.046 0.000 2.623 155 I HA -0.249 3.922 4.170 0.002 0.000 0.261 155 I C 0.765 176.794 176.117 -0.146 0.000 1.204 155 I CA 1.023 62.291 61.300 -0.053 0.000 1.444 155 I CB 0.259 38.252 38.000 -0.012 0.000 1.094 155 I HN 0.221 nan 8.210 nan 0.000 0.451 156 N N 0.400 118.975 118.700 -0.207 0.000 2.280 156 N HA 0.199 4.940 4.740 0.002 0.000 0.192 156 N C 0.266 175.397 175.510 -0.632 0.000 1.109 156 N CA 0.236 53.051 53.050 -0.391 0.000 0.855 156 N CB 0.315 38.697 38.487 -0.174 0.000 0.974 156 N HN 0.263 nan 8.380 nan 0.000 0.482 157 I N 1.831 122.152 120.570 -0.415 0.000 2.363 157 I HA 0.006 4.177 4.170 0.002 0.000 0.292 157 I C 0.992 176.899 176.117 -0.349 0.000 1.075 157 I CA 0.013 61.113 61.300 -0.332 0.000 1.333 157 I CB 0.461 38.376 38.000 -0.141 0.000 1.415 157 I HN 0.038 nan 8.210 nan 0.000 0.502 158 H N 3.454 122.448 119.070 -0.127 0.000 2.729 158 H HA 0.236 4.793 4.556 0.002 0.000 0.263 158 H C 0.250 175.514 175.328 -0.107 0.000 0.961 158 H CA 0.386 56.375 56.048 -0.098 0.000 1.217 158 H CB 0.818 30.522 29.762 -0.096 0.000 1.447 158 H HN 0.413 nan 8.280 nan 0.000 0.496 159 T N 1.476 115.994 114.554 -0.061 0.000 2.907 159 T HA 0.585 4.936 4.350 0.002 0.000 0.292 159 T C -0.013 174.605 174.700 -0.136 0.000 1.043 159 T CA -0.546 61.480 62.100 -0.123 0.000 1.003 159 T CB 2.273 71.036 68.868 -0.176 0.000 1.084 159 T HN -0.055 nan 8.240 nan 0.000 0.483 160 I N 2.197 122.657 120.570 -0.183 0.000 2.465 160 I HA 0.413 4.584 4.170 0.002 0.000 0.291 160 I C 0.015 175.952 176.117 -0.300 0.000 1.014 160 I CA -0.800 60.393 61.300 -0.179 0.000 1.093 160 I CB 1.858 39.799 38.000 -0.099 0.000 1.267 160 I HN 0.554 nan 8.210 nan 0.000 0.431 161 E N 5.463 125.513 120.200 -0.250 0.000 2.264 161 E HA 0.490 4.841 4.350 0.002 0.000 0.260 161 E C -0.752 175.787 176.600 -0.102 0.000 0.961 161 E CA -1.175 55.114 56.400 -0.186 0.000 0.834 161 E CB 1.235 30.862 29.700 -0.121 0.000 1.230 161 E HN 0.372 nan 8.360 nan 0.000 0.412 162 R N 2.220 122.725 120.500 0.008 0.000 2.481 162 R HA -0.081 4.261 4.340 0.002 0.000 0.291 162 R C -0.220 176.038 176.300 -0.070 0.000 0.934 162 R CA 0.259 56.353 56.100 -0.011 0.000 1.116 162 R CB -0.623 29.688 30.300 0.018 0.000 0.895 162 R HN 0.583 nan 8.270 nan 0.000 0.410 163 N N 1.074 119.735 118.700 -0.065 0.000 2.681 163 N HA -0.152 4.589 4.740 0.002 0.000 0.259 163 N C -0.185 175.231 175.510 -0.155 0.000 1.066 163 N CA 0.983 53.993 53.050 -0.067 0.000 0.717 163 N CB -0.954 37.503 38.487 -0.051 0.000 0.885 163 N HN 0.556 nan 8.380 nan 0.000 0.547 164 S N -1.247 114.293 115.700 -0.267 0.000 2.501 164 S HA 0.195 4.666 4.470 0.002 0.000 0.220 164 S C 0.768 174.806 174.600 -0.938 0.000 0.997 164 S CA 0.278 58.108 58.200 -0.618 0.000 0.919 164 S CB 0.117 62.815 63.200 -0.836 0.000 0.778 164 S HN 0.494 nan 8.310 nan 0.000 0.523 165 F N 0.317 120.258 119.950 -0.016 0.000 2.838 165 F HA 0.351 4.878 4.527 0.002 0.000 0.329 165 F C 0.217 176.040 175.800 0.039 0.000 1.116 165 F CA -0.544 57.468 58.000 0.019 0.000 1.155 165 F CB 0.055 39.100 39.000 0.076 0.000 1.106 165 F HN -0.183 nan 8.300 nan 0.000 0.538 166 V N 0.908 120.906 119.914 0.141 0.000 2.843 166 V HA 0.348 4.469 4.120 0.002 0.000 0.305 166 V C 1.447 177.614 176.094 0.121 0.000 1.065 166 V CA 0.943 63.326 62.300 0.139 0.000 1.116 166 V CB 0.401 32.291 31.823 0.112 0.000 0.968 166 V HN 0.665 nan 8.190 nan 0.000 0.487 167 G N 2.675 111.556 108.800 0.134 0.000 2.212 167 G HA2 -0.296 3.665 3.960 0.002 0.000 0.266 167 G HA3 -0.296 3.665 3.960 0.002 0.000 0.266 167 G C 0.623 175.462 174.900 -0.100 0.000 0.978 167 G CA 0.660 45.812 45.100 0.087 0.000 0.632 167 G HN 0.858 nan 8.290 nan 0.000 0.537 168 L N 0.890 122.077 121.223 -0.060 0.000 2.017 168 L HA 0.479 4.820 4.340 0.002 0.000 0.208 168 L C 1.222 177.986 176.870 -0.177 0.000 1.073 168 L CA 2.917 57.692 54.840 -0.108 0.000 0.745 168 L CB -0.164 41.887 42.059 -0.013 0.000 0.894 168 L HN 0.901 nan 8.230 nan 0.000 0.432 169 S N -3.085 112.512 115.700 -0.173 0.000 2.550 169 S HA 0.370 4.841 4.470 0.002 0.000 0.270 169 S C -0.266 174.235 174.600 -0.165 0.000 1.145 169 S CA -0.664 57.403 58.200 -0.223 0.000 0.852 169 S CB 0.534 63.682 63.200 -0.086 0.000 1.119 169 S HN 0.040 nan 8.310 nan 0.000 0.465 170 F N 1.710 121.699 119.950 0.065 0.000 2.732 170 F HA 0.451 4.979 4.527 0.002 0.000 0.303 170 F C 1.368 177.186 175.800 0.030 0.000 1.110 170 F CA -0.183 57.846 58.000 0.047 0.000 1.355 170 F CB 0.096 39.115 39.000 0.031 0.000 1.081 170 F HN 0.468 nan 8.300 nan 0.000 0.565 171 E N -0.940 119.351 120.200 0.152 0.000 2.504 171 E HA 0.262 4.613 4.350 0.002 0.000 0.235 171 E C -0.237 176.390 176.600 0.046 0.000 0.827 171 E CA -0.692 55.761 56.400 0.089 0.000 0.903 171 E CB 0.396 30.134 29.700 0.063 0.000 1.622 171 E HN -0.115 nan 8.360 nan 0.000 0.392 172 S N 0.171 115.881 115.700 0.016 0.000 2.568 172 S HA 0.191 4.662 4.470 0.002 0.000 0.282 172 S C -0.216 174.361 174.600 -0.038 0.000 1.338 172 S CA -0.411 57.781 58.200 -0.014 0.000 1.045 172 S CB 0.357 63.540 63.200 -0.028 0.000 0.873 172 S HN 0.269 nan 8.310 nan 0.000 0.516 173 V N 4.876 124.752 119.914 -0.063 0.000 2.841 173 V HA 0.543 4.664 4.120 0.002 0.000 0.310 173 V C -0.752 175.241 176.094 -0.168 0.000 1.090 173 V CA -0.840 61.400 62.300 -0.101 0.000 0.930 173 V CB 2.027 33.811 31.823 -0.064 0.000 1.014 173 V HN 0.951 nan 8.190 nan 0.000 0.425 174 I N 6.140 126.559 120.570 -0.253 0.000 2.355 174 I HA 0.441 4.612 4.170 0.002 0.000 0.288 174 I C -0.774 175.067 176.117 -0.460 0.000 0.999 174 I CA -0.375 60.697 61.300 -0.381 0.000 1.163 174 I CB 1.452 39.123 38.000 -0.550 0.000 1.316 174 I HN 0.304 nan 8.210 nan 0.000 0.454 175 L N 6.140 127.147 121.223 -0.361 0.000 2.272 175 L HA 0.352 4.693 4.340 0.002 0.000 0.289 175 L C -1.044 175.801 176.870 -0.042 0.000 1.032 175 L CA -0.456 54.214 54.840 -0.283 0.000 0.810 175 L CB 1.133 42.964 42.059 -0.380 0.000 1.205 175 L HN 0.549 nan 8.230 nan 0.000 0.422 176 W N 5.919 127.187 121.300 -0.053 0.000 2.313 176 W HA 0.383 5.044 4.660 0.002 0.000 0.315 176 W C -0.161 176.359 176.519 0.001 0.000 0.917 176 W CA -0.888 56.446 57.345 -0.018 0.000 1.626 176 W CB 0.508 29.972 29.460 0.006 0.000 1.574 176 W HN 0.438 nan 8.180 nan 0.000 0.395 177 L N 3.668 125.022 121.223 0.217 0.000 2.928 177 L HA 0.104 4.445 4.340 0.002 0.000 0.236 177 L C 1.041 177.984 176.870 0.122 0.000 1.290 177 L CA -0.111 54.827 54.840 0.163 0.000 1.099 177 L CB -0.858 41.309 42.059 0.181 0.000 1.437 177 L HN 0.133 nan 8.230 nan 0.000 0.493 178 N N 0.439 119.201 118.700 0.103 0.000 2.463 178 N HA 0.134 4.875 4.740 0.002 0.000 0.270 178 N C 0.077 175.604 175.510 0.028 0.000 1.205 178 N CA -0.496 52.579 53.050 0.043 0.000 0.974 178 N CB 1.085 39.563 38.487 -0.015 0.000 1.197 178 N HN 0.041 nan 8.380 nan 0.000 0.504 179 K N -1.057 119.350 120.400 0.012 0.000 3.088 179 K HA -0.167 4.154 4.320 0.002 0.000 0.273 179 K C -0.274 176.333 176.600 0.013 0.000 1.111 179 K CA 0.698 56.989 56.287 0.007 0.000 0.803 179 K CB -1.149 31.350 32.500 -0.002 0.000 1.226 179 K HN 0.669 nan 8.250 nan 0.000 0.485 180 N N -0.649 118.063 118.700 0.019 0.000 2.694 180 N HA 0.275 5.017 4.740 0.002 0.000 0.303 180 N C 1.074 176.586 175.510 0.003 0.000 1.364 180 N CA 0.278 53.331 53.050 0.005 0.000 0.862 180 N CB 0.272 38.763 38.487 0.007 0.000 1.107 180 N HN 0.173 nan 8.380 nan 0.000 0.512 181 G N 0.094 108.884 108.800 -0.017 0.000 4.250 181 G HA2 0.344 4.305 3.960 0.002 0.000 0.295 181 G HA3 0.344 4.305 3.960 0.002 0.000 0.295 181 G C 0.044 175.020 174.900 0.127 0.000 1.081 181 G CA -0.223 44.903 45.100 0.042 0.000 0.854 181 G HN 0.271 nan 8.290 nan 0.000 0.524 182 I N 0.588 121.200 120.570 0.070 0.000 2.618 182 I HA 0.060 4.231 4.170 0.002 0.000 0.284 182 I C 1.215 177.379 176.117 0.078 0.000 1.146 182 I CA 0.603 61.948 61.300 0.075 0.000 1.425 182 I CB 1.404 39.440 38.000 0.060 0.000 1.383 182 I HN 0.233 nan 8.210 nan 0.000 0.562 183 Q N 3.824 123.667 119.800 0.071 0.000 2.313 183 Q HA 0.282 4.623 4.340 0.002 0.000 0.263 183 Q C -0.401 175.615 176.000 0.027 0.000 0.820 183 Q CA 0.094 55.918 55.803 0.034 0.000 0.974 183 Q CB 1.196 29.936 28.738 0.002 0.000 1.156 183 Q HN 0.593 nan 8.270 nan 0.000 0.517 184 E N 0.965 121.182 120.200 0.028 0.000 2.274 184 E HA 0.379 4.730 4.350 0.002 0.000 0.269 184 E C -1.326 175.281 176.600 0.012 0.000 0.891 184 E CA -0.277 56.149 56.400 0.043 0.000 0.784 184 E CB 2.350 32.102 29.700 0.086 0.000 1.225 184 E HN 0.071 nan 8.360 nan 0.000 0.412 185 I N 3.573 124.174 120.570 0.052 0.000 2.330 185 I HA 0.212 4.383 4.170 0.002 0.000 0.286 185 I C 0.403 176.580 176.117 0.099 0.000 1.025 185 I CA -0.383 60.932 61.300 0.026 0.000 1.197 185 I CB 0.518 38.557 38.000 0.065 0.000 1.358 185 I HN 0.407 nan 8.210 nan 0.000 0.467 186 H N 5.100 124.135 119.070 -0.057 0.000 2.745 186 H HA 0.156 4.713 4.556 0.002 0.000 0.373 186 H C 0.124 175.413 175.328 -0.065 0.000 1.226 186 H CA -0.811 55.205 56.048 -0.053 0.000 1.435 186 H CB 0.715 30.448 29.762 -0.049 0.000 1.461 186 H HN 0.514 nan 8.280 nan 0.000 0.616 187 N N 0.471 119.211 118.700 0.066 0.000 2.492 187 N HA -0.057 4.684 4.740 0.002 0.000 0.260 187 N C 0.130 175.669 175.510 0.049 0.000 1.215 187 N CA 0.251 53.320 53.050 0.031 0.000 0.923 187 N CB 0.707 39.196 38.487 0.004 0.000 1.092 187 N HN 0.649 nan 8.380 nan 0.000 0.448 188 C N 0.235 119.582 119.300 0.078 0.000 4.432 188 C HA -0.171 4.290 4.460 0.002 0.000 0.294 188 C C 1.883 176.876 174.990 0.005 0.000 1.398 188 C CA 0.114 59.189 59.018 0.095 0.000 1.988 188 C CB -2.658 25.146 27.740 0.107 0.000 1.251 188 C HN 0.890 nan 8.230 nan 0.000 0.791 189 A N -0.747 122.006 122.820 -0.112 0.000 1.873 189 A HA 0.098 4.419 4.320 0.002 0.000 0.215 189 A C 1.076 178.445 177.584 -0.359 0.000 1.186 189 A CA 1.937 53.748 52.037 -0.377 0.000 0.616 189 A CB -0.358 18.184 19.000 -0.763 0.000 0.823 189 A HN 0.663 nan 8.150 nan 0.000 0.442 190 F N 0.050 120.123 119.950 0.205 0.000 2.639 190 F HA 0.243 4.770 4.527 0.002 0.000 0.300 190 F C 0.586 176.500 175.800 0.189 0.000 1.109 190 F CA -0.998 57.154 58.000 0.254 0.000 1.335 190 F CB -0.889 38.263 39.000 0.253 0.000 1.014 190 F HN 0.133 nan 8.300 nan 0.000 0.537 191 N N 1.519 120.350 118.700 0.219 0.000 2.356 191 N HA 0.184 4.925 4.740 0.002 0.000 0.252 191 N C 1.118 176.707 175.510 0.132 0.000 1.241 191 N CA 1.335 54.467 53.050 0.136 0.000 0.861 191 N CB 0.458 38.986 38.487 0.068 0.000 1.075 191 N HN 0.483 nan 8.380 nan 0.000 0.461 192 G N 1.489 110.348 108.800 0.097 0.000 2.295 192 G HA2 -0.219 3.742 3.960 0.002 0.000 0.287 192 G HA3 -0.219 3.742 3.960 0.002 0.000 0.287 192 G C -0.052 174.934 174.900 0.143 0.000 1.055 192 G CA 0.634 45.794 45.100 0.100 0.000 0.922 192 G HN 0.841 nan 8.290 nan 0.000 0.503 193 T N -0.630 114.022 114.554 0.163 0.000 2.933 193 T HA 0.547 4.898 4.350 0.002 0.000 0.305 193 T C -0.277 174.498 174.700 0.125 0.000 1.092 193 T CA -0.505 61.698 62.100 0.171 0.000 1.008 193 T CB 1.205 70.225 68.868 0.255 0.000 1.102 193 T HN 0.278 nan 8.240 nan 0.000 0.469 194 Q N 3.233 123.083 119.800 0.084 0.000 2.503 194 Q HA 0.359 4.700 4.340 0.002 0.000 0.227 194 Q C -0.835 175.162 176.000 -0.005 0.000 1.109 194 Q CA -0.779 55.047 55.803 0.039 0.000 0.922 194 Q CB 0.685 29.444 28.738 0.036 0.000 1.249 194 Q HN 0.276 nan 8.270 nan 0.000 0.530 195 L N 2.619 123.824 121.223 -0.030 0.000 2.369 195 L HA 0.030 4.371 4.340 0.002 0.000 0.279 195 L C 0.667 177.468 176.870 -0.115 0.000 1.108 195 L CA 0.808 55.589 54.840 -0.099 0.000 0.852 195 L CB 0.867 42.829 42.059 -0.161 0.000 1.169 195 L HN 0.510 nan 8.230 nan 0.000 0.452 196 D N 1.931 122.261 120.400 -0.116 0.000 2.259 196 D HA 0.077 4.718 4.640 0.002 0.000 0.216 196 D C 0.199 176.437 176.300 -0.103 0.000 0.961 196 D CA 0.776 54.715 54.000 -0.101 0.000 0.878 196 D CB 0.663 41.404 40.800 -0.097 0.000 1.009 196 D HN 0.605 nan 8.370 nan 0.000 0.490 197 E N -0.612 119.517 120.200 -0.118 0.000 2.352 197 E HA 0.422 4.774 4.350 0.002 0.000 0.280 197 E C -2.006 174.541 176.600 -0.088 0.000 0.930 197 E CA -0.804 55.557 56.400 -0.064 0.000 0.765 197 E CB 1.807 31.520 29.700 0.023 0.000 1.219 197 E HN -0.072 nan 8.360 nan 0.000 0.434 198 L N 3.778 124.971 121.223 -0.051 0.000 2.438 198 L HA 0.565 4.906 4.340 0.002 0.000 0.270 198 L C -1.908 175.004 176.870 0.070 0.000 0.972 198 L CA -0.429 54.381 54.840 -0.049 0.000 0.831 198 L CB 1.755 43.688 42.059 -0.210 0.000 1.273 198 L HN 0.423 nan 8.230 nan 0.000 0.405 199 N N 5.229 124.034 118.700 0.175 0.000 2.569 199 N HA 0.391 5.133 4.740 0.002 0.000 0.254 199 N C -0.678 174.896 175.510 0.106 0.000 1.004 199 N CA -0.233 52.900 53.050 0.139 0.000 0.904 199 N CB 1.096 39.668 38.487 0.142 0.000 1.165 199 N HN 0.801 nan 8.380 nan 0.000 0.513 200 L N 1.635 122.902 121.223 0.073 0.000 3.017 200 L HA 0.221 4.563 4.340 0.002 0.000 0.255 200 L C 0.986 177.880 176.870 0.038 0.000 1.247 200 L CA -0.289 54.597 54.840 0.076 0.000 1.038 200 L CB -0.060 42.057 42.059 0.096 0.000 1.380 200 L HN 0.391 nan 8.230 nan 0.000 0.548 201 S N -1.745 113.963 115.700 0.013 0.000 2.600 201 S HA 0.096 4.567 4.470 0.002 0.000 0.265 201 S C 0.656 175.251 174.600 -0.008 0.000 1.325 201 S CA -0.395 57.800 58.200 -0.008 0.000 1.002 201 S CB 0.817 63.997 63.200 -0.033 0.000 0.921 201 S HN 0.416 nan 8.310 nan 0.000 0.554 202 D N 0.097 120.490 120.400 -0.012 0.000 3.039 202 D HA -0.144 4.497 4.640 0.002 0.000 0.222 202 D C -0.811 175.490 176.300 0.002 0.000 1.179 202 D CA 0.804 54.799 54.000 -0.008 0.000 0.880 202 D CB -1.428 39.364 40.800 -0.014 0.000 1.115 202 D HN 0.665 nan 8.370 nan 0.000 0.416 203 N N 1.390 120.095 118.700 0.007 0.000 2.868 203 N HA 0.056 4.798 4.740 0.002 0.000 0.252 203 N C 1.001 176.514 175.510 0.005 0.000 1.130 203 N CA -0.288 52.772 53.050 0.016 0.000 1.026 203 N CB 0.522 39.027 38.487 0.030 0.000 1.335 203 N HN 0.139 nan 8.380 nan 0.000 0.516 204 N N 1.191 119.894 118.700 0.005 0.000 2.430 204 N HA -0.105 4.636 4.740 0.002 0.000 0.186 204 N C 0.376 175.879 175.510 -0.011 0.000 1.032 204 N CA 0.956 54.003 53.050 -0.005 0.000 0.893 204 N CB 0.181 38.670 38.487 0.003 0.000 0.957 204 N HN 0.446 nan 8.380 nan 0.000 0.442 205 N N 0.228 118.927 118.700 -0.000 0.000 2.203 205 N HA 0.039 4.780 4.740 0.002 0.000 0.207 205 N C -0.097 175.405 175.510 -0.014 0.000 1.130 205 N CA -0.225 52.821 53.050 -0.008 0.000 0.861 205 N CB 0.515 39.002 38.487 0.000 0.000 1.005 205 N HN 0.139 nan 8.380 nan 0.000 0.507 206 L N 2.617 123.832 121.223 -0.014 0.000 2.342 206 L HA 0.137 4.478 4.340 0.002 0.000 0.285 206 L C 1.075 177.908 176.870 -0.063 0.000 1.095 206 L CA 0.376 55.206 54.840 -0.017 0.000 0.843 206 L CB 0.164 42.226 42.059 0.005 0.000 1.201 206 L HN 0.184 nan 8.230 nan 0.000 0.445 207 E N 2.212 122.372 120.200 -0.067 0.000 2.541 207 E HA 0.185 4.537 4.350 0.002 0.000 0.219 207 E C -0.104 176.438 176.600 -0.096 0.000 0.922 207 E CA -0.209 56.116 56.400 -0.125 0.000 1.095 207 E CB 0.505 30.144 29.700 -0.102 0.000 1.112 207 E HN 0.541 nan 8.360 nan 0.000 0.516 208 E N 1.673 121.850 120.200 -0.039 0.000 2.255 208 E HA 0.286 4.638 4.350 0.002 0.000 0.256 208 E C -1.367 175.237 176.600 0.007 0.000 0.887 208 E CA -0.499 55.894 56.400 -0.011 0.000 0.782 208 E CB 1.606 31.308 29.700 0.004 0.000 1.214 208 E HN 0.182 nan 8.360 nan 0.000 0.417 209 L N 6.435 127.665 121.223 0.011 0.000 2.259 209 L HA 0.351 4.692 4.340 0.002 0.000 0.288 209 L C -2.100 174.778 176.870 0.014 0.000 1.051 209 L CA -1.748 53.103 54.840 0.018 0.000 0.824 209 L CB 1.107 43.185 42.059 0.032 0.000 1.206 209 L HN 0.272 nan 8.230 nan 0.000 0.429 210 P HA 0.040 nan 4.420 nan 0.000 0.270 210 P C 0.110 177.412 177.300 0.004 0.000 1.221 210 P CA 0.110 63.212 63.100 0.004 0.000 0.788 210 P CB 0.691 32.391 31.700 -0.000 0.000 0.904 211 N N 0.041 118.752 118.700 0.018 0.000 2.188 211 N HA -0.116 4.625 4.740 0.002 0.000 0.184 211 N C 0.403 175.951 175.510 0.064 0.000 1.018 211 N CA 0.903 53.981 53.050 0.046 0.000 0.858 211 N CB -0.153 38.355 38.487 0.036 0.000 0.989 211 N HN 0.450 nan 8.380 nan 0.000 0.426 212 D N 0.511 120.928 120.400 0.028 0.000 2.722 212 D HA 0.054 4.695 4.640 0.002 0.000 0.239 212 D C 1.260 177.603 176.300 0.071 0.000 1.249 212 D CA 0.049 54.082 54.000 0.056 0.000 0.830 212 D CB 0.526 41.310 40.800 -0.026 0.000 1.025 212 D HN 0.122 nan 8.370 nan 0.000 0.486 213 V N -2.113 117.770 119.914 -0.052 0.000 2.626 213 V HA -0.095 4.027 4.120 0.002 0.000 0.252 213 V C 1.354 177.372 176.094 -0.127 0.000 1.067 213 V CA 1.047 63.225 62.300 -0.203 0.000 1.081 213 V CB -0.768 30.727 31.823 -0.546 0.000 0.686 213 V HN 0.041 nan 8.190 nan 0.000 0.468 214 F N -0.202 119.947 119.950 0.332 0.000 2.639 214 F HA 0.396 4.924 4.527 0.002 0.000 0.302 214 F C 1.104 177.115 175.800 0.352 0.000 1.097 214 F CA -1.319 56.863 58.000 0.305 0.000 1.294 214 F CB -0.929 38.176 39.000 0.175 0.000 1.027 214 F HN 0.225 nan 8.300 nan 0.000 0.550 215 H N 0.250 119.528 119.070 0.347 0.000 2.928 215 H HA 0.266 4.823 4.556 0.002 0.000 0.338 215 H C 1.452 176.923 175.328 0.239 0.000 1.047 215 H CA 1.018 57.224 56.048 0.264 0.000 1.435 215 H CB 0.731 30.559 29.762 0.109 0.000 1.428 215 H HN 0.547 nan 8.280 nan 0.000 0.590 216 G N 2.733 111.410 108.800 -0.206 0.000 2.189 216 G HA2 -0.308 3.653 3.960 0.002 0.000 0.267 216 G HA3 -0.308 3.653 3.960 0.002 0.000 0.267 216 G C 0.218 175.154 174.900 0.060 0.000 0.975 216 G CA 0.424 45.423 45.100 -0.169 0.000 0.644 216 G HN 0.920 nan 8.290 nan 0.000 0.537 217 A N -0.296 122.630 122.820 0.177 0.000 2.282 217 A HA 0.810 5.131 4.320 0.002 0.000 0.319 217 A C 1.154 178.815 177.584 0.128 0.000 1.121 217 A CA 0.811 52.966 52.037 0.197 0.000 0.836 217 A CB 1.130 20.325 19.000 0.324 0.000 1.146 217 A HN 0.736 nan 8.150 nan 0.000 0.494 218 S N 0.520 116.260 115.700 0.067 0.000 2.754 218 S HA 0.384 4.855 4.470 0.002 0.000 0.223 218 S C 0.924 175.483 174.600 -0.068 0.000 0.951 218 S CA 0.767 58.971 58.200 0.006 0.000 0.954 218 S CB -1.109 62.091 63.200 -0.000 0.000 0.780 218 S HN 2.043 nan 8.310 nan 0.000 0.509 219 G N 2.811 111.555 108.800 -0.093 0.000 2.978 219 G HA2 -0.176 3.785 3.960 0.002 0.000 0.686 219 G HA3 -0.176 3.785 3.960 0.002 0.000 0.686 219 G C -3.245 171.448 174.900 -0.345 0.000 1.288 219 G CA -1.263 43.651 45.100 -0.310 0.000 1.026 219 G HN 0.193 nan 8.290 nan 0.000 0.587 220 P HA 0.250 nan 4.420 nan 0.000 0.266 220 P C 1.283 178.427 177.300 -0.261 0.000 1.215 220 P CA -0.466 62.413 63.100 -0.367 0.000 0.763 220 P CB 1.156 32.590 31.700 -0.442 0.000 0.806 221 V N 4.251 124.062 119.914 -0.171 0.000 2.427 221 V HA -0.115 4.006 4.120 0.002 0.000 0.248 221 V C 1.126 177.158 176.094 -0.104 0.000 1.051 221 V CA 1.589 63.815 62.300 -0.124 0.000 1.048 221 V CB -0.549 31.222 31.823 -0.087 0.000 0.666 221 V HN 0.453 nan 8.190 nan 0.000 0.456 222 I N 0.389 120.904 120.570 -0.093 0.000 2.447 222 I HA 0.475 4.646 4.170 0.002 0.000 0.287 222 I C -0.989 175.089 176.117 -0.066 0.000 1.023 222 I CA -0.306 60.959 61.300 -0.058 0.000 1.083 222 I CB 2.044 40.037 38.000 -0.012 0.000 1.245 222 I HN -0.013 nan 8.210 nan 0.000 0.434 223 L N 6.192 127.376 121.223 -0.065 0.000 2.362 223 L HA 0.672 5.013 4.340 0.002 0.000 0.271 223 L C -1.286 175.574 176.870 -0.016 0.000 1.002 223 L CA -0.051 54.756 54.840 -0.056 0.000 0.818 223 L CB 1.790 43.800 42.059 -0.083 0.000 1.298 223 L HN 0.475 nan 8.230 nan 0.000 0.420 224 D N 4.115 124.517 120.400 0.002 0.000 2.402 224 D HA 0.309 4.950 4.640 0.002 0.000 0.252 224 D C 0.104 176.410 176.300 0.011 0.000 1.294 224 D CA -0.180 53.821 54.000 0.002 0.000 0.948 224 D CB 0.824 41.619 40.800 -0.008 0.000 1.202 224 D HN 0.562 nan 8.370 nan 0.000 0.561 225 I N -0.008 120.569 120.570 0.010 0.000 3.927 225 I HA 0.331 4.502 4.170 0.002 0.000 0.332 225 I C 0.256 176.369 176.117 -0.005 0.000 1.485 225 I CA -0.576 60.730 61.300 0.010 0.000 1.131 225 I CB 0.342 38.352 38.000 0.016 0.000 1.092 225 I HN -0.050 nan 8.210 nan 0.000 0.410 226 S N 1.645 117.342 115.700 -0.006 0.000 2.550 226 S HA 0.056 4.527 4.470 0.002 0.000 0.285 226 S C 0.737 175.329 174.600 -0.013 0.000 1.326 226 S CA -0.051 58.145 58.200 -0.007 0.000 1.037 226 S CB 0.090 63.283 63.200 -0.012 0.000 0.838 226 S HN 0.572 nan 8.310 nan 0.000 0.519 227 R N 0.235 120.731 120.500 -0.007 0.000 3.266 227 R HA -0.191 4.150 4.340 0.002 0.000 0.245 227 R C 0.417 176.701 176.300 -0.027 0.000 0.941 227 R CA 1.014 57.107 56.100 -0.011 0.000 0.638 227 R CB -2.108 28.189 30.300 -0.005 0.000 1.019 227 R HN 0.876 nan 8.270 nan 0.000 0.462 228 T N -4.243 110.278 114.554 -0.055 0.000 2.718 228 T HA 0.526 4.877 4.350 0.002 0.000 0.267 228 T C 0.663 175.260 174.700 -0.170 0.000 0.957 228 T CA -1.075 60.973 62.100 -0.085 0.000 1.025 228 T CB 1.547 70.370 68.868 -0.076 0.000 1.355 228 T HN 0.212 nan 8.240 nan 0.000 0.572 229 R N -0.430 119.926 120.500 -0.240 0.000 2.586 229 R HA 0.391 4.732 4.340 0.002 0.000 0.336 229 R C -0.287 175.539 176.300 -0.790 0.000 1.060 229 R CA -0.229 55.601 56.100 -0.449 0.000 1.079 229 R CB -0.123 30.039 30.300 -0.229 0.000 1.317 229 R HN 0.554 nan 8.270 nan 0.000 0.568 230 I N 1.550 121.809 120.570 -0.518 0.000 2.471 230 I HA -0.015 4.156 4.170 0.002 0.000 0.286 230 I C 1.144 176.962 176.117 -0.499 0.000 1.079 230 I CA 0.078 61.135 61.300 -0.406 0.000 1.398 230 I CB 0.703 38.611 38.000 -0.152 0.000 1.403 230 I HN 0.181 nan 8.210 nan 0.000 0.530 231 H N 3.195 122.230 119.070 -0.059 0.000 2.874 231 H HA 0.324 4.881 4.556 0.001 0.000 0.264 231 H C 0.201 175.561 175.328 0.053 0.000 1.007 231 H CA 0.095 56.130 56.048 -0.021 0.000 1.207 231 H CB 1.127 30.882 29.762 -0.012 0.000 1.487 231 H HN 0.530 nan 8.280 nan 0.000 0.505 232 S N 0.484 116.253 115.700 0.115 0.000 2.570 232 S HA 0.549 5.021 4.470 0.002 0.000 0.270 232 S C -1.699 172.953 174.600 0.086 0.000 1.149 232 S CA -0.787 57.477 58.200 0.106 0.000 0.837 232 S CB 0.974 64.240 63.200 0.110 0.000 1.124 232 S HN 0.152 nan 8.310 nan 0.000 0.465 233 L N 1.612 122.891 121.223 0.094 0.000 2.334 233 L HA 0.765 5.106 4.340 0.002 0.000 0.276 233 L C -2.451 174.495 176.870 0.126 0.000 1.014 233 L CA -1.939 52.971 54.840 0.117 0.000 0.815 233 L CB -0.277 41.852 42.059 0.118 0.000 1.268 233 L HN 0.359 nan 8.230 nan 0.000 0.428 234 P HA 0.096 nan 4.420 nan 0.000 0.271 234 P C 0.515 177.911 177.300 0.159 0.000 1.233 234 P CA -0.199 62.995 63.100 0.156 0.000 0.795 234 P CB 0.677 32.489 31.700 0.188 0.000 0.936 235 S N -0.850 114.943 115.700 0.154 0.000 2.371 235 S HA -0.029 4.442 4.470 0.002 0.000 0.221 235 S C 0.457 175.160 174.600 0.173 0.000 1.036 235 S CA 0.205 58.489 58.200 0.140 0.000 0.965 235 S CB -0.468 62.807 63.200 0.125 0.000 0.845 235 S HN 0.444 nan 8.310 nan 0.000 0.475 236 Y N 0.834 121.198 120.300 0.107 0.000 2.346 236 Y HA 0.456 5.007 4.550 0.002 0.000 0.330 236 Y C 1.157 177.167 175.900 0.184 0.000 1.178 236 Y CA 0.762 58.935 58.100 0.122 0.000 1.331 236 Y CB 0.859 39.390 38.460 0.118 0.000 1.253 236 Y HN 0.342 nan 8.280 nan 0.000 0.529 237 G N 3.455 112.049 108.800 -0.345 0.000 2.307 237 G HA2 -0.261 3.700 3.960 0.002 0.000 0.210 237 G HA3 -0.261 3.700 3.960 0.002 0.000 0.210 237 G C 0.111 174.859 174.900 -0.254 0.000 1.005 237 G CA 0.102 45.089 45.100 -0.187 0.000 0.634 237 G HN 0.549 nan 8.290 nan 0.000 0.496 238 L N 2.582 123.695 121.223 -0.184 0.000 2.805 238 L HA 0.320 4.661 4.340 0.002 0.000 0.237 238 L C 1.982 178.757 176.870 -0.160 0.000 1.252 238 L CA 0.936 55.660 54.840 -0.195 0.000 1.064 238 L CB 0.182 42.175 42.059 -0.110 0.000 1.361 238 L HN 0.574 nan 8.230 nan 0.000 0.474 239 E N -1.729 118.357 120.200 -0.189 0.000 2.502 239 E HA -0.068 4.283 4.350 0.002 0.000 0.194 239 E C 0.466 176.991 176.600 -0.124 0.000 1.062 239 E CA 0.566 56.876 56.400 -0.150 0.000 0.867 239 E CB -0.057 29.533 29.700 -0.184 0.000 0.888 239 E HN 0.641 nan 8.360 nan 0.000 0.510 240 N N 0.306 118.920 118.700 -0.142 0.000 2.166 240 N HA 0.112 4.853 4.740 0.002 0.000 0.213 240 N C -0.308 175.133 175.510 -0.116 0.000 1.222 240 N CA -0.411 52.568 53.050 -0.118 0.000 0.900 240 N CB 0.688 39.102 38.487 -0.122 0.000 1.055 240 N HN -0.026 nan 8.380 nan 0.000 0.515 241 L N 2.007 123.149 121.223 -0.135 0.000 2.559 241 L HA 0.011 4.352 4.340 0.002 0.000 0.274 241 L C 0.747 177.569 176.870 -0.081 0.000 1.205 241 L CA 0.747 55.513 54.840 -0.123 0.000 0.907 241 L CB 0.562 42.541 42.059 -0.133 0.000 1.153 241 L HN -0.034 nan 8.230 nan 0.000 0.490 242 K N 3.802 124.160 120.400 -0.069 0.000 2.412 242 K HA 0.278 4.599 4.320 0.002 0.000 0.202 242 K C -0.202 176.375 176.600 -0.038 0.000 1.102 242 K CA 0.241 56.499 56.287 -0.048 0.000 1.027 242 K CB 0.660 33.134 32.500 -0.042 0.000 0.931 242 K HN 0.502 nan 8.250 nan 0.000 0.557 243 K N 0.940 121.315 120.400 -0.043 0.000 2.535 243 K HA 0.363 4.684 4.320 0.002 0.000 0.251 243 K C -1.815 174.766 176.600 -0.032 0.000 0.942 243 K CA -0.692 55.577 56.287 -0.030 0.000 0.798 243 K CB 2.007 34.494 32.500 -0.022 0.000 1.267 243 K HN -0.161 nan 8.250 nan 0.000 0.434 244 L N 2.622 123.833 121.223 -0.020 0.000 2.410 244 L HA 0.525 4.867 4.340 0.002 0.000 0.270 244 L C -1.350 175.518 176.870 -0.003 0.000 0.983 244 L CA -0.318 54.514 54.840 -0.013 0.000 0.822 244 L CB 1.736 43.790 42.059 -0.007 0.000 1.285 244 L HN 0.548 nan 8.230 nan 0.000 0.409 245 R N 3.756 124.255 120.500 -0.002 0.000 2.437 245 R HA 0.813 5.154 4.340 0.002 0.000 0.310 245 R C -0.656 175.650 176.300 0.010 0.000 0.955 245 R CA 0.047 56.147 56.100 0.001 0.000 0.851 245 R CB 1.890 32.184 30.300 -0.010 0.000 1.161 245 R HN 0.798 nan 8.270 nan 0.000 0.446 246 A N 4.348 127.181 122.820 0.022 0.000 2.543 246 A HA 0.238 4.559 4.320 0.002 0.000 0.279 246 A C -0.078 177.536 177.584 0.049 0.000 0.917 246 A CA -0.501 51.557 52.037 0.035 0.000 1.036 246 A CB 0.325 19.356 19.000 0.053 0.000 1.227 246 A HN 0.660 nan 8.150 nan 0.000 0.503 247 R N 0.866 121.387 120.500 0.035 0.000 2.734 247 R HA 0.338 4.679 4.340 0.002 0.000 0.266 247 R C 0.295 176.627 176.300 0.053 0.000 1.044 247 R CA 0.727 56.853 56.100 0.044 0.000 1.128 247 R CB 0.066 30.380 30.300 0.024 0.000 1.010 247 R HN 0.496 nan 8.270 nan 0.000 0.461 248 S N 0.470 116.215 115.700 0.075 0.000 3.386 248 S HA -0.152 4.319 4.470 0.002 0.000 0.403 248 S C 0.452 175.103 174.600 0.085 0.000 0.893 248 S CA 0.902 59.153 58.200 0.086 0.000 1.336 248 S CB -1.226 62.005 63.200 0.051 0.000 0.925 248 S HN 0.843 nan 8.310 nan 0.000 0.589 249 T N -0.738 113.904 114.554 0.147 0.000 3.014 249 T HA 0.240 4.591 4.350 0.002 0.000 0.250 249 T C 0.298 174.972 174.700 -0.043 0.000 1.060 249 T CA 0.812 62.931 62.100 0.032 0.000 1.040 249 T CB 0.070 68.963 68.868 0.041 0.000 0.971 249 T HN 0.602 nan 8.240 nan 0.000 0.497 250 Y N 0.000 120.374 120.300 0.123 0.000 2.660 250 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 250 Y CA 0.000 58.166 58.100 0.111 0.000 1.940 250 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 250 Y HN 0.000 nan 8.280 nan 0.000 0.758