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 3lio_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.373 177.584 -0.351 0.000 1.274 1 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 1 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 2 F N 2.114 122.084 119.950 0.034 0.000 2.380 2 F HA 0.648 5.165 4.527 -0.018 0.000 0.321 2 F C 0.638 176.446 175.800 0.013 0.000 1.103 2 F CA -0.139 57.881 58.000 0.034 0.000 1.067 2 F CB 0.852 39.881 39.000 0.049 0.000 1.265 2 F HN 0.201 nan 8.300 nan 0.000 0.517 3 E N 1.112 121.438 120.200 0.210 0.000 2.312 3 E HA 0.318 4.655 4.350 -0.022 0.000 0.267 3 E C -1.485 175.143 176.600 0.046 0.000 0.894 3 E CA -1.170 55.281 56.400 0.085 0.000 0.773 3 E CB 2.945 32.671 29.700 0.044 0.000 1.241 3 E HN 0.387 nan 8.360 nan 0.000 0.432 4 L N 3.176 124.372 121.223 -0.045 0.000 2.361 4 L HA 0.283 4.610 4.340 -0.022 0.000 0.278 4 L C -2.401 174.414 176.870 -0.092 0.000 1.113 4 L CA -0.962 53.774 54.840 -0.173 0.000 0.849 4 L CB 0.094 41.992 42.059 -0.267 0.000 1.155 4 L HN 0.229 nan 8.230 nan 0.000 0.452 5 P HA 0.235 nan 4.420 nan 0.000 0.272 5 P C -0.712 176.610 177.300 0.037 0.000 1.230 5 P CA -0.320 62.790 63.100 0.017 0.000 0.788 5 P CB 0.639 32.380 31.700 0.067 0.000 0.949 6 S N 0.507 116.186 115.700 -0.034 0.000 2.593 6 S HA 0.176 4.633 4.470 -0.022 0.000 0.269 6 S C 0.430 174.836 174.600 -0.324 0.000 1.334 6 S CA -0.516 57.609 58.200 -0.124 0.000 1.015 6 S CB -0.014 63.105 63.200 -0.136 0.000 0.912 6 S HN 0.269 nan 8.310 nan 0.000 0.541 7 L N 2.526 123.365 121.223 -0.641 0.000 2.461 7 L HA 0.167 4.494 4.340 -0.022 0.000 0.272 7 L C -1.461 175.015 176.870 -0.657 0.000 1.197 7 L CA -1.408 52.892 54.840 -0.900 0.000 0.836 7 L CB 0.285 41.716 42.059 -1.046 0.000 1.105 7 L HN 0.509 nan 8.230 nan 0.000 0.477 8 P HA 0.009 nan 4.420 nan 0.000 0.242 8 P C -1.448 175.665 177.300 -0.312 0.000 1.197 8 P CA 0.701 63.513 63.100 -0.479 0.000 0.765 8 P CB 0.044 31.499 31.700 -0.408 0.000 0.936 9 Y N -4.075 116.119 120.300 -0.176 0.000 2.656 9 Y HA 0.716 5.253 4.550 -0.022 0.000 0.334 9 Y C -0.180 175.625 175.900 -0.158 0.000 1.179 9 Y CA -2.816 55.200 58.100 -0.140 0.000 1.050 9 Y CB 0.101 38.490 38.460 -0.117 0.000 1.308 9 Y HN -0.239 nan 8.280 nan 0.000 0.456 10 A N 1.095 123.979 122.820 0.107 0.000 2.448 10 A HA 0.250 4.557 4.320 -0.022 0.000 0.239 10 A C 1.086 178.699 177.584 0.048 0.000 1.080 10 A CA 0.123 52.176 52.037 0.025 0.000 0.779 10 A CB -0.041 18.965 19.000 0.011 0.000 1.026 10 A HN 0.964 nan 8.150 nan 0.000 0.499 11 I N -0.140 120.421 120.570 -0.015 0.000 2.454 11 I HA -0.153 4.004 4.170 -0.022 0.000 0.254 11 I C 1.254 177.382 176.117 0.017 0.000 1.156 11 I CA 2.096 63.386 61.300 -0.017 0.000 1.433 11 I CB -0.145 37.830 38.000 -0.042 0.000 1.082 11 I HN 0.733 nan 8.210 nan 0.000 0.432 12 D N -0.443 119.963 120.400 0.009 0.000 2.368 12 D HA 0.173 4.800 4.640 -0.022 0.000 0.218 12 D C 1.653 177.945 176.300 -0.013 0.000 1.112 12 D CA 0.615 54.617 54.000 0.004 0.000 0.834 12 D CB -0.333 40.464 40.800 -0.005 0.000 0.953 12 D HN 0.258 nan 8.370 nan 0.000 0.505 13 A N 0.391 123.200 122.820 -0.018 0.000 2.119 13 A HA 0.083 4.390 4.320 -0.022 0.000 0.217 13 A C 1.922 179.413 177.584 -0.155 0.000 1.153 13 A CA 0.462 52.450 52.037 -0.082 0.000 0.692 13 A CB -0.438 18.508 19.000 -0.090 0.000 0.799 13 A HN 0.340 nan 8.150 nan 0.000 0.458 14 L N -0.151 120.996 121.223 -0.127 0.000 2.607 14 L HA 0.131 4.458 4.340 -0.022 0.000 0.228 14 L C 0.061 176.939 176.870 0.013 0.000 1.123 14 L CA -0.288 54.499 54.840 -0.089 0.000 0.890 14 L CB -0.178 41.846 42.059 -0.058 0.000 1.103 14 L HN 0.249 nan 8.230 nan 0.000 0.468 15 E N 2.230 122.415 120.200 -0.026 0.000 2.398 15 E HA 0.063 4.400 4.350 -0.022 0.000 0.263 15 E C -1.536 174.962 176.600 -0.170 0.000 1.046 15 E CA -1.101 55.260 56.400 -0.065 0.000 0.908 15 E CB 0.857 30.527 29.700 -0.050 0.000 0.963 15 E HN 0.024 nan 8.360 nan 0.000 0.431 16 P HA 0.095 nan 4.420 nan 0.000 0.258 16 P C 0.433 177.593 177.300 -0.234 0.000 1.416 16 P CA 0.299 63.242 63.100 -0.261 0.000 0.927 16 P CB 0.290 31.843 31.700 -0.245 0.000 1.444 17 H N 0.089 119.223 119.070 0.106 0.000 2.415 17 H HA 0.236 4.779 4.556 -0.022 0.000 0.297 17 H C 0.978 176.489 175.328 0.305 0.000 1.048 17 H CA 0.761 56.931 56.048 0.204 0.000 1.365 17 H CB 0.592 30.422 29.762 0.114 0.000 1.421 17 H HN 0.207 nan 8.280 nan 0.000 0.533 18 I N 1.565 122.323 120.570 0.313 0.000 2.499 18 I HA 0.090 4.247 4.170 -0.022 0.000 0.288 18 I C 0.102 176.336 176.117 0.194 0.000 1.048 18 I CA -0.689 60.811 61.300 0.333 0.000 1.062 18 I CB 2.191 40.433 38.000 0.404 0.000 1.238 18 I HN 0.045 nan 8.210 nan 0.000 0.426 19 S N 4.946 120.740 115.700 0.156 0.000 2.614 19 S HA 0.212 4.669 4.470 -0.022 0.000 0.265 19 S C 1.080 175.754 174.600 0.124 0.000 1.303 19 S CA -0.460 57.800 58.200 0.099 0.000 1.000 19 S CB 1.671 64.905 63.200 0.056 0.000 0.935 19 S HN 0.817 nan 8.310 nan 0.000 0.551 20 K N 0.724 121.173 120.400 0.082 0.000 2.032 20 K HA -0.224 4.083 4.320 -0.022 0.000 0.209 20 K C 2.078 178.747 176.600 0.115 0.000 1.048 20 K CA 1.893 58.225 56.287 0.076 0.000 0.927 20 K CB -0.417 32.107 32.500 0.040 0.000 0.712 20 K HN 0.841 nan 8.250 nan 0.000 0.441 21 E N -0.361 119.923 120.200 0.139 0.000 2.085 21 E HA -0.170 4.167 4.350 -0.022 0.000 0.194 21 E C 1.617 178.427 176.600 0.350 0.000 0.994 21 E CA 1.773 58.309 56.400 0.227 0.000 0.801 21 E CB -0.012 29.820 29.700 0.220 0.000 0.743 21 E HN 0.361 nan 8.360 nan 0.000 0.453 22 T N 1.376 116.103 114.554 0.288 0.000 2.746 22 T HA -0.128 4.209 4.350 -0.022 0.000 0.267 22 T C 1.840 176.801 174.700 0.434 0.000 1.039 22 T CA 1.120 63.441 62.100 0.368 0.000 1.142 22 T CB -0.132 68.938 68.868 0.337 0.000 0.866 22 T HN 0.170 nan 8.240 nan 0.000 0.444 23 L N 0.527 121.938 121.223 0.314 0.000 2.093 23 L HA -0.080 4.247 4.340 -0.022 0.000 0.208 23 L C 2.667 179.639 176.870 0.169 0.000 1.085 23 L CA 1.361 56.332 54.840 0.219 0.000 0.755 23 L CB -0.598 41.495 42.059 0.057 0.000 0.904 23 L HN 0.339 nan 8.230 nan 0.000 0.435 24 E N -0.091 120.177 120.200 0.114 0.000 2.058 24 E HA -0.228 4.109 4.350 -0.022 0.000 0.194 24 E C 2.078 178.637 176.600 -0.069 0.000 0.997 24 E CA 1.584 57.967 56.400 -0.029 0.000 0.801 24 E CB -0.143 29.466 29.700 -0.151 0.000 0.746 24 E HN 0.354 nan 8.360 nan 0.000 0.450 25 F N -0.491 119.555 119.950 0.160 0.000 2.187 25 F HA -0.056 4.458 4.527 -0.023 0.000 0.295 25 F C 2.353 178.358 175.800 0.341 0.000 1.091 25 F CA 1.303 59.409 58.000 0.178 0.000 1.308 25 F CB -0.296 38.812 39.000 0.180 0.000 1.030 25 F HN 0.127 nan 8.300 nan 0.000 0.487 26 H N -2.082 117.285 119.070 0.495 0.000 2.363 26 H HA -0.188 4.353 4.556 -0.024 0.000 0.301 26 H C 2.258 177.924 175.328 0.564 0.000 1.074 26 H CA 1.717 58.082 56.048 0.529 0.000 1.354 26 H CB 0.094 30.273 29.762 0.695 0.000 1.397 26 H HN 0.287 nan 8.280 nan 0.000 0.516 27 H N -0.817 118.494 119.070 0.402 0.000 2.329 27 H HA 0.084 4.627 4.556 -0.022 0.000 0.306 27 H C 2.351 177.726 175.328 0.078 0.000 1.062 27 H CA 1.478 57.619 56.048 0.156 0.000 1.364 27 H CB -0.438 29.042 29.762 -0.470 0.000 1.409 27 H HN 0.344 nan 8.280 nan 0.000 0.519 28 G N -0.061 108.720 108.800 -0.032 0.000 2.484 28 G HA2 -0.106 3.841 3.960 -0.022 0.000 0.218 28 G HA3 -0.106 3.841 3.960 -0.022 0.000 0.218 28 G C 1.275 176.077 174.900 -0.163 0.000 1.130 28 G CA 0.548 45.553 45.100 -0.157 0.000 0.784 28 G HN 0.372 nan 8.290 nan 0.000 0.543 29 K N -1.132 119.214 120.400 -0.090 0.000 2.354 29 K HA 0.176 4.483 4.320 -0.022 0.000 0.210 29 K C 2.024 178.491 176.600 -0.222 0.000 1.184 29 K CA -0.138 56.051 56.287 -0.163 0.000 0.880 29 K CB -0.187 32.216 32.500 -0.161 0.000 1.328 29 K HN 0.160 nan 8.250 nan 0.000 0.466 30 H N 0.680 119.671 119.070 -0.131 0.000 2.321 30 H HA -0.118 4.424 4.556 -0.023 0.000 0.300 30 H C 2.149 177.250 175.328 -0.379 0.000 1.087 30 H CA 1.703 57.536 56.048 -0.360 0.000 1.319 30 H CB -0.165 29.336 29.762 -0.436 0.000 1.379 30 H HN 0.380 nan 8.280 nan 0.000 0.501 31 H N 0.708 119.724 119.070 -0.091 0.000 2.321 31 H HA -0.118 4.425 4.556 -0.021 0.000 0.300 31 H C 2.466 177.741 175.328 -0.088 0.000 1.087 31 H CA 0.861 56.878 56.048 -0.051 0.000 1.319 31 H CB 0.213 30.046 29.762 0.118 0.000 1.379 31 H HN 0.291 nan 8.280 nan 0.000 0.501 32 N N -0.386 118.253 118.700 -0.102 0.000 2.061 32 N HA -0.161 4.566 4.740 -0.022 0.000 0.193 32 N C 1.540 176.975 175.510 -0.126 0.000 1.030 32 N CA 1.909 54.861 53.050 -0.164 0.000 0.856 32 N CB -0.092 38.276 38.487 -0.199 0.000 1.023 32 N HN 0.318 nan 8.380 nan 0.000 0.424 33 T N 0.192 114.617 114.554 -0.215 0.000 2.720 33 T HA -0.143 4.194 4.350 -0.022 0.000 0.268 33 T C 1.418 176.003 174.700 -0.191 0.000 1.037 33 T CA 1.270 63.220 62.100 -0.250 0.000 1.144 33 T CB -0.425 68.207 68.868 -0.393 0.000 0.864 33 T HN 0.331 nan 8.240 nan 0.000 0.444 34 Y N 0.978 121.264 120.300 -0.024 0.000 2.181 34 Y HA -0.093 4.445 4.550 -0.020 0.000 0.288 34 Y C 2.554 178.455 175.900 0.003 0.000 1.146 34 Y CA 0.029 58.125 58.100 -0.006 0.000 1.164 34 Y CB -1.183 37.278 38.460 0.001 0.000 0.982 34 Y HN 0.033 nan 8.280 nan 0.000 0.515 35 V N -1.043 118.963 119.914 0.153 0.000 2.261 35 V HA -0.261 3.846 4.120 -0.022 0.000 0.246 35 V C 2.324 178.470 176.094 0.088 0.000 1.047 35 V CA 1.649 64.012 62.300 0.105 0.000 1.015 35 V CB -1.028 30.829 31.823 0.057 0.000 0.642 35 V HN 0.226 nan 8.190 nan 0.000 0.446 36 V N -0.139 119.797 119.914 0.037 0.000 2.282 36 V HA -0.324 3.783 4.120 -0.022 0.000 0.249 36 V C 2.473 178.596 176.094 0.048 0.000 1.057 36 V CA 2.212 64.528 62.300 0.027 0.000 1.032 36 V CB -0.768 31.045 31.823 -0.016 0.000 0.645 36 V HN 0.539 nan 8.190 nan 0.000 0.447 37 K N -0.557 119.872 120.400 0.049 0.000 2.057 37 K HA -0.169 4.138 4.320 -0.022 0.000 0.207 37 K C 2.133 178.784 176.600 0.085 0.000 1.049 37 K CA 1.461 57.787 56.287 0.065 0.000 0.931 37 K CB -0.423 32.124 32.500 0.079 0.000 0.714 37 K HN 0.300 nan 8.250 nan 0.000 0.440 38 L N 2.053 123.333 121.223 0.094 0.000 2.046 38 L HA -0.169 4.158 4.340 -0.022 0.000 0.208 38 L C 1.562 178.518 176.870 0.143 0.000 1.077 38 L CA 1.749 56.642 54.840 0.088 0.000 0.747 38 L CB -0.531 41.545 42.059 0.027 0.000 0.896 38 L HN 0.123 nan 8.230 nan 0.000 0.432 39 N N 0.088 118.886 118.700 0.164 0.000 2.223 39 N HA -0.103 4.624 4.740 -0.022 0.000 0.185 39 N C 1.748 177.326 175.510 0.112 0.000 1.016 39 N CA 1.327 54.477 53.050 0.166 0.000 0.863 39 N CB -0.627 37.941 38.487 0.136 0.000 0.983 39 N HN 0.550 nan 8.380 nan 0.000 0.429 40 G N -0.005 108.849 108.800 0.089 0.000 2.484 40 G HA2 -0.059 3.888 3.960 -0.022 0.000 0.218 40 G HA3 -0.059 3.888 3.960 -0.022 0.000 0.218 40 G C 1.551 176.501 174.900 0.083 0.000 1.130 40 G CA 0.137 45.280 45.100 0.072 0.000 0.784 40 G HN 0.236 nan 8.290 nan 0.000 0.543 41 L N 0.528 121.810 121.223 0.099 0.000 2.354 41 L HA 0.251 4.578 4.340 -0.022 0.000 0.212 41 L C 2.631 179.587 176.870 0.142 0.000 1.091 41 L CA 0.222 55.127 54.840 0.108 0.000 0.828 41 L CB -0.073 42.045 42.059 0.098 0.000 0.973 41 L HN 0.357 nan 8.230 nan 0.000 0.461 42 I N -2.189 118.478 120.570 0.162 0.000 2.617 42 I HA 0.095 4.252 4.170 -0.022 0.000 0.256 42 I C -1.402 174.804 176.117 0.149 0.000 1.167 42 I CA -0.327 61.094 61.300 0.202 0.000 1.469 42 I CB -1.536 36.618 38.000 0.258 0.000 1.098 42 I HN 0.024 nan 8.210 nan 0.000 0.436 43 P HA 0.078 nan 4.420 nan 0.000 0.260 43 P C 0.639 177.980 177.300 0.067 0.000 1.185 43 P CA 1.377 64.522 63.100 0.075 0.000 0.763 43 P CB 0.218 31.953 31.700 0.058 0.000 0.776 44 G N 2.060 110.892 108.800 0.054 0.000 2.314 44 G HA2 -0.133 3.814 3.960 -0.022 0.000 0.292 44 G HA3 -0.133 3.814 3.960 -0.022 0.000 0.292 44 G C 0.108 175.035 174.900 0.046 0.000 1.059 44 G CA 0.283 45.407 45.100 0.041 0.000 0.982 44 G HN 0.831 nan 8.290 nan 0.000 0.505 45 T N -4.001 110.587 114.554 0.057 0.000 2.841 45 T HA 0.654 4.991 4.350 -0.022 0.000 0.296 45 T C 0.788 175.480 174.700 -0.013 0.000 1.166 45 T CA -0.484 61.642 62.100 0.045 0.000 1.007 45 T CB 1.375 70.332 68.868 0.149 0.000 1.253 45 T HN 0.106 nan 8.240 nan 0.000 0.511 46 K N 0.011 120.317 120.400 -0.156 0.000 2.643 46 K HA 0.173 4.480 4.320 -0.022 0.000 0.193 46 K C -0.066 176.310 176.600 -0.373 0.000 1.027 46 K CA 0.665 56.782 56.287 -0.284 0.000 1.033 46 K CB -0.395 31.857 32.500 -0.414 0.000 0.827 46 K HN 0.442 nan 8.250 nan 0.000 0.500 47 F N -0.321 119.670 119.950 0.069 0.000 2.746 47 F HA 0.117 4.630 4.527 -0.023 0.000 0.313 47 F C 1.960 177.826 175.800 0.111 0.000 1.095 47 F CA -0.274 57.784 58.000 0.097 0.000 1.224 47 F CB 0.277 39.344 39.000 0.112 0.000 1.060 47 F HN -0.064 nan 8.300 nan 0.000 0.584 48 E N 1.088 121.418 120.200 0.218 0.000 2.219 48 E HA -0.176 4.161 4.350 -0.022 0.000 0.198 48 E C 0.908 177.560 176.600 0.087 0.000 0.998 48 E CA 1.358 57.843 56.400 0.142 0.000 0.818 48 E CB -0.251 29.497 29.700 0.080 0.000 0.741 48 E HN 0.234 nan 8.360 nan 0.000 0.477 49 N N 0.154 118.907 118.700 0.087 0.000 2.204 49 N HA 0.076 4.803 4.740 -0.022 0.000 0.219 49 N C -0.537 175.027 175.510 0.089 0.000 1.151 49 N CA -0.035 53.047 53.050 0.054 0.000 0.867 49 N CB 0.732 39.236 38.487 0.030 0.000 1.043 49 N HN 0.045 nan 8.380 nan 0.000 0.516 50 K N 0.696 121.197 120.400 0.168 0.000 2.098 50 K HA 0.307 4.614 4.320 -0.022 0.000 0.261 50 K C 0.624 177.384 176.600 0.265 0.000 0.987 50 K CA -0.512 55.898 56.287 0.204 0.000 0.916 50 K CB 1.197 33.858 32.500 0.269 0.000 1.039 50 K HN 0.004 nan 8.250 nan 0.000 0.455 51 S N 1.280 117.118 115.700 0.230 0.000 2.589 51 S HA 0.005 4.462 4.470 -0.022 0.000 0.265 51 S C 1.132 175.937 174.600 0.342 0.000 1.342 51 S CA -0.598 57.776 58.200 0.291 0.000 1.005 51 S CB 0.524 63.842 63.200 0.197 0.000 0.909 51 S HN 0.610 nan 8.310 nan 0.000 0.555 52 L N 1.014 122.465 121.223 0.380 0.000 2.042 52 L HA -0.083 4.243 4.340 -0.022 0.000 0.210 52 L C 2.431 179.309 176.870 0.013 0.000 1.076 52 L CA 1.946 56.806 54.840 0.034 0.000 0.749 52 L CB -1.043 40.996 42.059 -0.033 0.000 0.893 52 L HN 0.892 nan 8.230 nan 0.000 0.432 53 E N -0.744 119.496 120.200 0.065 0.000 2.152 53 E HA -0.200 4.137 4.350 -0.022 0.000 0.192 53 E C 1.991 178.563 176.600 -0.048 0.000 0.983 53 E CA 1.164 57.523 56.400 -0.069 0.000 0.818 53 E CB -0.090 29.583 29.700 -0.045 0.000 0.758 53 E HN 0.649 nan 8.360 nan 0.000 0.467 54 E N 0.753 120.979 120.200 0.043 0.000 2.077 54 E HA -0.174 4.163 4.350 -0.022 0.000 0.193 54 E C 2.156 178.813 176.600 0.094 0.000 0.989 54 E CA 0.801 57.245 56.400 0.073 0.000 0.800 54 E CB -0.074 29.700 29.700 0.124 0.000 0.746 54 E HN 0.278 nan 8.360 nan 0.000 0.452 55 I N 0.717 121.334 120.570 0.078 0.000 2.142 55 I HA -0.263 3.894 4.170 -0.022 0.000 0.240 55 I C 2.415 178.476 176.117 -0.092 0.000 1.078 55 I CA 0.838 62.127 61.300 -0.019 0.000 1.343 55 I CB -0.324 37.599 38.000 -0.128 0.000 1.046 55 I HN -0.022 nan 8.210 nan 0.000 0.405 56 V N 0.239 120.072 119.914 -0.134 0.000 2.324 56 V HA -0.353 3.754 4.120 -0.022 0.000 0.250 56 V C 2.202 178.317 176.094 0.034 0.000 1.060 56 V CA 1.833 64.049 62.300 -0.139 0.000 1.042 56 V CB -0.766 30.867 31.823 -0.316 0.000 0.650 56 V HN 0.590 nan 8.190 nan 0.000 0.450 57 C N 0.348 119.632 119.300 -0.025 0.000 2.626 57 C HA 0.144 4.591 4.460 -0.022 0.000 0.266 57 C C 2.131 177.145 174.990 0.039 0.000 1.317 57 C CA 0.711 59.723 59.018 -0.010 0.000 1.716 57 C CB -1.386 26.316 27.740 -0.062 0.000 1.819 57 C HN 0.744 nan 8.230 nan 0.000 0.578 58 S N -0.887 114.875 115.700 0.104 0.000 3.009 58 S HA 0.206 4.663 4.470 -0.022 0.000 0.254 58 S C 0.106 174.861 174.600 0.259 0.000 1.004 58 S CA -0.130 58.172 58.200 0.169 0.000 1.119 58 S CB -0.179 63.155 63.200 0.223 0.000 1.075 58 S HN 0.484 nan 8.310 nan 0.000 0.618 59 S N 1.087 116.881 115.700 0.158 0.000 2.715 59 S HA 0.883 5.340 4.470 -0.022 0.000 0.307 59 S C -1.237 173.411 174.600 0.082 0.000 1.119 59 S CA -0.489 57.786 58.200 0.125 0.000 0.937 59 S CB 1.771 64.841 63.200 -0.217 0.000 1.150 59 S HN 0.456 nan 8.310 nan 0.000 0.521 60 D N -1.583 118.865 120.400 0.081 0.000 2.798 60 D HA 0.717 5.344 4.640 -0.022 0.000 0.308 60 D C 0.789 177.152 176.300 0.105 0.000 1.187 60 D CA -0.015 53.985 54.000 0.000 0.000 1.033 60 D CB 0.139 40.915 40.800 -0.040 0.000 1.445 60 D HN 1.253 nan 8.370 nan 0.000 0.550 61 G N -0.954 107.899 108.800 0.088 0.000 2.574 61 G HA2 -0.104 3.843 3.960 -0.022 0.000 0.282 61 G HA3 -0.104 3.843 3.960 -0.022 0.000 0.282 61 G C 1.025 176.018 174.900 0.155 0.000 1.257 61 G CA 1.097 46.266 45.100 0.114 0.000 0.956 61 G HN 1.311 nan 8.290 nan 0.000 0.560 62 G N -1.179 107.695 108.800 0.123 0.000 2.422 62 G HA2 0.115 4.062 3.960 -0.022 0.000 0.218 62 G HA3 0.115 4.062 3.960 -0.022 0.000 0.218 62 G C 1.866 176.815 174.900 0.081 0.000 1.140 62 G CA 2.179 47.349 45.100 0.117 0.000 0.775 62 G HN 1.186 nan 8.290 nan 0.000 0.545 63 V N 0.268 120.209 119.914 0.046 0.000 2.295 63 V HA -0.124 3.982 4.120 -0.022 0.000 0.246 63 V C 2.292 178.328 176.094 -0.096 0.000 1.049 63 V CA 1.862 64.118 62.300 -0.073 0.000 1.024 63 V CB -0.585 31.095 31.823 -0.238 0.000 0.648 63 V HN 0.395 nan 8.190 nan 0.000 0.447 64 F N 1.772 121.633 119.950 -0.148 0.000 2.102 64 F HA -0.190 4.351 4.527 0.023 0.000 0.298 64 F C 2.346 178.102 175.800 -0.073 0.000 1.105 64 F CA 2.011 59.934 58.000 -0.129 0.000 1.239 64 F CB -0.452 38.498 39.000 -0.083 0.000 0.991 64 F HN 0.191 nan 8.300 nan 0.000 0.474 65 N N 0.912 119.659 118.700 0.078 0.000 2.104 65 N HA -0.214 4.513 4.740 -0.022 0.000 0.190 65 N C 1.562 176.979 175.510 -0.155 0.000 1.024 65 N CA 1.589 54.640 53.050 0.002 0.000 0.853 65 N CB -0.804 37.793 38.487 0.184 0.000 1.008 65 N HN 0.424 nan 8.380 nan 0.000 0.424 66 N N 0.848 119.505 118.700 -0.072 0.000 2.135 66 N HA -0.021 4.706 4.740 -0.022 0.000 0.186 66 N C 1.692 177.090 175.510 -0.188 0.000 1.027 66 N CA 1.102 54.125 53.050 -0.044 0.000 0.849 66 N CB -0.246 38.289 38.487 0.081 0.000 1.002 66 N HN 0.206 nan 8.380 nan 0.000 0.425 67 A N 1.292 123.953 122.820 -0.266 0.000 1.902 67 A HA 0.018 4.325 4.320 -0.022 0.000 0.217 67 A C 2.377 179.753 177.584 -0.346 0.000 1.181 67 A CA 1.910 53.751 52.037 -0.326 0.000 0.623 67 A CB -0.734 18.046 19.000 -0.366 0.000 0.818 67 A HN 0.328 nan 8.150 nan 0.000 0.443 68 A N -1.374 121.102 122.820 -0.574 0.000 1.930 68 A HA -0.141 4.166 4.320 -0.022 0.000 0.217 68 A C 2.109 179.487 177.584 -0.343 0.000 1.175 68 A CA 1.518 53.209 52.037 -0.576 0.000 0.627 68 A CB -0.407 17.908 19.000 -1.141 0.000 0.815 68 A HN 0.484 nan 8.150 nan 0.000 0.443 69 Q N -0.291 119.253 119.800 -0.427 0.000 2.167 69 Q HA -0.071 4.256 4.340 -0.022 0.000 0.202 69 Q C 2.084 177.972 176.000 -0.188 0.000 0.970 69 Q CA 1.146 56.675 55.803 -0.457 0.000 0.855 69 Q CB -0.368 27.564 28.738 -1.342 0.000 0.911 69 Q HN 0.790 nan 8.270 nan 0.000 0.438 70 I N -0.936 119.571 120.570 -0.106 0.000 2.179 70 I HA -0.270 3.887 4.170 -0.022 0.000 0.242 70 I C 2.198 178.389 176.117 0.123 0.000 1.088 70 I CA 1.270 62.655 61.300 0.141 0.000 1.357 70 I CB -0.390 37.667 38.000 0.095 0.000 1.051 70 I HN 0.253 nan 8.210 nan 0.000 0.409 71 W N 2.358 123.596 121.300 -0.104 0.000 2.355 71 W HA -0.221 4.427 4.660 -0.020 0.000 0.309 71 W C 2.459 178.922 176.519 -0.092 0.000 1.206 71 W CA 1.697 58.999 57.345 -0.071 0.000 1.284 71 W CB -0.247 29.117 29.460 -0.160 0.000 1.145 71 W HN 0.086 nan 8.180 nan 0.000 0.502 72 N N -0.719 117.929 118.700 -0.087 0.000 2.084 72 N HA -0.200 4.527 4.740 -0.022 0.000 0.190 72 N C 1.323 176.451 175.510 -0.636 0.000 1.030 72 N CA 2.093 54.841 53.050 -0.503 0.000 0.849 72 N CB -1.071 36.704 38.487 -1.187 0.000 1.012 72 N HN 0.324 nan 8.380 nan 0.000 0.423 73 H N -0.052 118.734 119.070 -0.473 0.000 2.326 73 H HA 0.042 4.583 4.556 -0.024 0.000 0.301 73 H C 1.975 176.959 175.328 -0.573 0.000 1.081 73 H CA 1.737 57.412 56.048 -0.621 0.000 1.334 73 H CB -0.522 28.625 29.762 -1.025 0.000 1.385 73 H HN 0.147 nan 8.280 nan 0.000 0.504 74 T N 0.529 115.023 114.554 -0.101 0.000 2.759 74 T HA -0.200 4.137 4.350 -0.022 0.000 0.269 74 T C 1.729 176.348 174.700 -0.134 0.000 1.042 74 T CA 1.354 63.528 62.100 0.125 0.000 1.140 74 T CB -0.495 68.431 68.868 0.096 0.000 0.864 74 T HN 0.215 nan 8.240 nan 0.000 0.455 75 F N 0.584 120.249 119.950 -0.476 0.000 2.134 75 F HA -0.088 4.429 4.527 -0.017 0.000 0.299 75 F C 2.145 177.838 175.800 -0.178 0.000 1.097 75 F CA 0.910 58.698 58.000 -0.354 0.000 1.264 75 F CB -0.402 38.263 39.000 -0.559 0.000 1.001 75 F HN 0.164 nan 8.300 nan 0.000 0.479 76 Y N -0.616 119.512 120.300 -0.286 0.000 2.145 76 Y HA -0.250 4.289 4.550 -0.018 0.000 0.286 76 Y C 1.928 177.632 175.900 -0.325 0.000 1.145 76 Y CA 1.719 59.622 58.100 -0.328 0.000 1.148 76 Y CB -1.153 37.020 38.460 -0.478 0.000 0.981 76 Y HN 0.158 nan 8.280 nan 0.000 0.507 77 W N 0.679 121.873 121.300 -0.178 0.000 2.363 77 W HA -0.209 4.440 4.660 -0.018 0.000 0.296 77 W C 2.167 178.448 176.519 -0.397 0.000 1.212 77 W CA 0.725 57.879 57.345 -0.320 0.000 1.260 77 W CB -0.482 28.816 29.460 -0.269 0.000 1.131 77 W HN 0.021 nan 8.180 nan 0.000 0.530 78 N N 0.038 118.502 118.700 -0.393 0.000 2.381 78 N HA -0.100 4.627 4.740 -0.022 0.000 0.182 78 N C 1.417 176.416 175.510 -0.852 0.000 1.025 78 N CA 1.277 53.793 53.050 -0.890 0.000 0.888 78 N CB -0.435 36.942 38.487 -1.849 0.000 0.965 78 N HN 0.027 nan 8.380 nan 0.000 0.438 79 S N 0.312 115.715 115.700 -0.495 0.000 2.561 79 S HA 0.138 4.595 4.470 -0.022 0.000 0.225 79 S C 0.859 175.347 174.600 -0.187 0.000 0.977 79 S CA 0.275 58.382 58.200 -0.155 0.000 0.926 79 S CB 0.219 63.439 63.200 0.033 0.000 0.769 79 S HN 0.183 nan 8.310 nan 0.000 0.533 80 L N 0.149 121.256 121.223 -0.193 0.000 2.319 80 L HA 0.742 5.069 4.340 -0.022 0.000 0.267 80 L C -0.111 176.676 176.870 -0.138 0.000 1.011 80 L CA -0.567 54.151 54.840 -0.204 0.000 0.818 80 L CB 1.909 43.888 42.059 -0.132 0.000 1.316 80 L HN -0.051 nan 8.230 nan 0.000 0.432 81 S N -0.156 115.363 115.700 -0.302 0.000 2.542 81 S HA 0.427 4.884 4.470 -0.022 0.000 0.276 81 S C -2.478 171.908 174.600 -0.356 0.000 1.148 81 S CA -0.805 57.206 58.200 -0.315 0.000 0.886 81 S CB 1.991 65.106 63.200 -0.142 0.000 1.109 81 S HN 0.425 nan 8.310 nan 0.000 0.458 82 P HA 0.086 nan 4.420 nan 0.000 0.233 82 P C 0.139 177.368 177.300 -0.119 0.000 1.167 82 P CA 0.763 63.725 63.100 -0.229 0.000 0.770 82 P CB -0.375 31.206 31.700 -0.199 0.000 0.837 83 N N -0.702 117.939 118.700 -0.100 0.000 2.234 83 N HA 0.177 4.904 4.740 -0.022 0.000 0.227 83 N C 1.068 176.550 175.510 -0.046 0.000 1.151 83 N CA -0.257 52.764 53.050 -0.049 0.000 0.865 83 N CB 0.504 38.978 38.487 -0.022 0.000 1.066 83 N HN 0.078 nan 8.380 nan 0.000 0.515 84 G N -0.480 108.258 108.800 -0.103 0.000 2.574 84 G HA2 0.628 4.575 3.960 -0.022 0.000 0.248 84 G HA3 0.628 4.575 3.960 -0.022 0.000 0.248 84 G C 0.374 175.212 174.900 -0.103 0.000 1.422 84 G CA 0.028 45.050 45.100 -0.129 0.000 1.051 84 G HN 0.289 nan 8.290 nan 0.000 0.560 85 G N -2.702 106.002 108.800 -0.160 0.000 2.796 85 G HA2 0.495 4.441 3.960 -0.022 0.000 0.571 85 G HA3 0.495 4.441 3.960 -0.022 0.000 0.571 85 G C 0.831 175.835 174.900 0.172 0.000 1.370 85 G CA 0.422 45.487 45.100 -0.058 0.000 0.856 85 G HN 2.784 nan 8.290 nan 0.000 0.538 86 G N -0.959 107.958 108.800 0.194 0.000 2.645 86 G HA2 0.391 4.338 3.960 -0.022 0.000 0.239 86 G HA3 0.391 4.338 3.960 -0.022 0.000 0.239 86 G C 0.834 175.826 174.900 0.154 0.000 1.331 86 G CA 1.368 46.564 45.100 0.160 0.000 0.890 86 G HN 2.709 nan 8.290 nan 0.000 0.572 87 A N 1.694 124.451 122.820 -0.105 0.000 2.445 87 A HA 0.670 4.977 4.320 -0.022 0.000 0.242 87 A C -0.951 176.147 177.584 -0.810 0.000 1.075 87 A CA 0.142 51.867 52.037 -0.520 0.000 0.777 87 A CB -0.027 18.749 19.000 -0.372 0.000 1.013 87 A HN 0.842 nan 8.150 nan 0.000 0.493 88 P HA 0.336 nan 4.420 nan 0.000 0.274 88 P C -0.158 176.553 177.300 -0.982 0.000 1.246 88 P CA 0.090 61.908 63.100 -2.137 0.000 0.795 88 P CB 0.866 31.308 31.700 -2.097 0.000 1.006 89 T N -3.770 110.368 114.554 -0.693 0.000 2.887 89 T HA 0.673 5.010 4.350 -0.022 0.000 0.292 89 T C 0.389 174.946 174.700 -0.238 0.000 1.087 89 T CA 0.008 61.906 62.100 -0.337 0.000 1.009 89 T CB 1.250 70.011 68.868 -0.178 0.000 1.203 89 T HN 0.784 nan 8.240 nan 0.000 0.518 90 G N 0.793 109.499 108.800 -0.157 0.000 2.569 90 G HA2 0.086 4.033 3.960 -0.022 0.000 0.259 90 G HA3 0.086 4.033 3.960 -0.022 0.000 0.259 90 G C 1.105 175.922 174.900 -0.138 0.000 1.263 90 G CA 0.613 45.652 45.100 -0.102 0.000 0.928 90 G HN 1.803 nan 8.290 nan 0.000 0.572 91 A N -1.441 121.317 122.820 -0.103 0.000 1.933 91 A HA 0.230 4.537 4.320 -0.022 0.000 0.218 91 A C 2.728 180.054 177.584 -0.431 0.000 1.175 91 A CA 3.101 55.047 52.037 -0.152 0.000 0.628 91 A CB -0.494 18.524 19.000 0.030 0.000 0.814 91 A HN 1.494 nan 8.150 nan 0.000 0.444 92 V N -0.263 119.371 119.914 -0.468 0.000 2.515 92 V HA -0.201 3.906 4.120 -0.022 0.000 0.250 92 V C 2.971 178.812 176.094 -0.421 0.000 1.058 92 V CA 1.648 63.603 62.300 -0.574 0.000 1.064 92 V CB -1.014 30.656 31.823 -0.255 0.000 0.675 92 V HN 0.610 nan 8.190 nan 0.000 0.461 93 A N -0.118 122.467 122.820 -0.392 0.000 1.898 93 A HA -0.222 4.085 4.320 -0.022 0.000 0.216 93 A C 2.006 179.453 177.584 -0.228 0.000 1.181 93 A CA 1.909 53.719 52.037 -0.378 0.000 0.620 93 A CB -0.492 18.272 19.000 -0.393 0.000 0.819 93 A HN 0.521 nan 8.150 nan 0.000 0.442 94 D N -0.011 120.268 120.400 -0.202 0.000 2.183 94 D HA 0.015 4.642 4.640 -0.022 0.000 0.203 94 D C 2.175 178.413 176.300 -0.104 0.000 0.969 94 D CA 1.343 55.270 54.000 -0.121 0.000 0.842 94 D CB -0.325 40.422 40.800 -0.089 0.000 0.957 94 D HN 0.423 nan 8.370 nan 0.000 0.484 95 A N 0.669 123.374 122.820 -0.192 0.000 1.930 95 A HA -0.076 4.231 4.320 -0.022 0.000 0.217 95 A C 2.327 179.888 177.584 -0.039 0.000 1.175 95 A CA 0.567 52.527 52.037 -0.127 0.000 0.627 95 A CB -0.569 18.233 19.000 -0.330 0.000 0.815 95 A HN 0.153 nan 8.150 nan 0.000 0.443 96 I N 0.168 120.707 120.570 -0.052 0.000 2.226 96 I HA -0.269 3.888 4.170 -0.022 0.000 0.245 96 I C 2.081 178.325 176.117 0.211 0.000 1.100 96 I CA 1.168 62.543 61.300 0.125 0.000 1.374 96 I CB -0.368 37.584 38.000 -0.081 0.000 1.057 96 I HN 0.297 nan 8.210 nan 0.000 0.413 97 N N 1.028 119.777 118.700 0.083 0.000 2.166 97 N HA -0.120 4.607 4.740 -0.022 0.000 0.186 97 N C 1.866 177.414 175.510 0.062 0.000 1.019 97 N CA 1.548 54.651 53.050 0.089 0.000 0.856 97 N CB -0.363 38.143 38.487 0.032 0.000 0.993 97 N HN 0.350 nan 8.380 nan 0.000 0.426 98 A N 0.779 123.611 122.820 0.021 0.000 1.933 98 A HA -0.148 4.159 4.320 -0.022 0.000 0.218 98 A C 2.231 179.780 177.584 -0.059 0.000 1.175 98 A CA 1.705 53.736 52.037 -0.010 0.000 0.628 98 A CB -0.282 18.711 19.000 -0.010 0.000 0.814 98 A HN 0.240 nan 8.150 nan 0.000 0.444 99 K N -1.411 118.916 120.400 -0.121 0.000 2.044 99 K HA -0.041 4.266 4.320 -0.022 0.000 0.204 99 K C 1.440 177.798 176.600 -0.403 0.000 1.045 99 K CA 1.309 57.360 56.287 -0.393 0.000 0.951 99 K CB -0.246 31.748 32.500 -0.843 0.000 0.738 99 K HN 0.616 nan 8.250 nan 0.000 0.443 100 W N -0.106 121.237 121.300 0.072 0.000 3.220 100 W HA 0.323 4.969 4.660 -0.024 0.000 0.328 100 W C 0.896 177.452 176.519 0.060 0.000 1.205 100 W CA 0.532 57.931 57.345 0.090 0.000 1.773 100 W CB 0.388 29.945 29.460 0.162 0.000 1.086 100 W HN 0.526 nan 8.180 nan 0.000 0.622 101 G N 1.038 109.958 108.800 0.199 0.000 2.363 101 G HA2 -0.312 3.635 3.960 -0.022 0.000 0.238 101 G HA3 -0.312 3.635 3.960 -0.022 0.000 0.238 101 G C 0.299 175.279 174.900 0.134 0.000 1.062 101 G CA 0.766 45.943 45.100 0.129 0.000 0.629 101 G HN 0.362 nan 8.290 nan 0.000 0.514 102 S N -1.482 114.332 115.700 0.191 0.000 2.565 102 S HA 0.632 5.089 4.470 -0.022 0.000 0.269 102 S C 0.207 174.930 174.600 0.205 0.000 1.153 102 S CA 0.280 58.573 58.200 0.154 0.000 0.835 102 S CB 1.261 64.516 63.200 0.092 0.000 1.122 102 S HN 1.225 nan 8.310 nan 0.000 0.462 103 F N 1.787 121.761 119.950 0.041 0.000 2.146 103 F HA 0.045 4.558 4.527 -0.022 0.000 0.298 103 F C 1.575 177.382 175.800 0.012 0.000 1.096 103 F CA 1.864 59.893 58.000 0.048 0.000 1.275 103 F CB -0.599 38.377 39.000 -0.041 0.000 1.008 103 F HN 0.686 nan 8.300 nan 0.000 0.480 104 D N 0.479 120.735 120.400 -0.240 0.000 2.144 104 D HA -0.138 4.489 4.640 -0.022 0.000 0.199 104 D C 2.382 178.479 176.300 -0.338 0.000 0.984 104 D CA 1.483 55.244 54.000 -0.399 0.000 0.834 104 D CB -0.602 40.085 40.800 -0.187 0.000 0.955 104 D HN 0.381 nan 8.370 nan 0.000 0.465 105 A N 0.205 122.940 122.820 -0.142 0.000 1.930 105 A HA -0.134 4.173 4.320 -0.022 0.000 0.217 105 A C 2.040 179.504 177.584 -0.200 0.000 1.175 105 A CA 0.842 52.834 52.037 -0.075 0.000 0.627 105 A CB -0.845 18.221 19.000 0.110 0.000 0.815 105 A HN 0.277 nan 8.150 nan 0.000 0.443 106 F N 1.087 120.778 119.950 -0.432 0.000 2.102 106 F HA -0.127 4.386 4.527 -0.023 0.000 0.298 106 F C 2.080 177.463 175.800 -0.695 0.000 1.105 106 F CA 2.136 59.592 58.000 -0.907 0.000 1.239 106 F CB -0.324 38.266 39.000 -0.683 0.000 0.991 106 F HN 0.228 nan 8.300 nan 0.000 0.474 107 K N 0.388 120.129 120.400 -1.099 0.000 2.097 107 K HA -0.262 4.045 4.320 -0.022 0.000 0.206 107 K C 2.195 178.360 176.600 -0.725 0.000 1.049 107 K CA 1.817 57.346 56.287 -1.264 0.000 0.933 107 K CB -0.408 31.101 32.500 -1.652 0.000 0.717 107 K HN 0.507 nan 8.250 nan 0.000 0.442 108 E N -0.125 119.754 120.200 -0.534 0.000 2.106 108 E HA -0.163 4.174 4.350 -0.022 0.000 0.192 108 E C 1.734 178.184 176.600 -0.249 0.000 0.984 108 E CA 1.097 57.307 56.400 -0.316 0.000 0.806 108 E CB -0.121 29.447 29.700 -0.220 0.000 0.750 108 E HN 0.451 nan 8.360 nan 0.000 0.458 109 A N 0.901 123.538 122.820 -0.305 0.000 1.898 109 A HA -0.121 4.186 4.320 -0.022 0.000 0.216 109 A C 2.178 179.644 177.584 -0.197 0.000 1.181 109 A CA 1.105 53.031 52.037 -0.184 0.000 0.620 109 A CB -0.613 18.291 19.000 -0.162 0.000 0.819 109 A HN 0.423 nan 8.150 nan 0.000 0.442 110 L N -0.493 120.499 121.223 -0.384 0.000 2.072 110 L HA -0.142 4.185 4.340 -0.022 0.000 0.205 110 L C 2.072 178.879 176.870 -0.105 0.000 1.079 110 L CA 1.377 56.074 54.840 -0.240 0.000 0.752 110 L CB -0.359 41.477 42.059 -0.371 0.000 0.906 110 L HN 0.299 nan 8.230 nan 0.000 0.436 111 N N 0.251 118.907 118.700 -0.074 0.000 2.149 111 N HA -0.250 4.477 4.740 -0.022 0.000 0.188 111 N C 1.434 176.913 175.510 -0.051 0.000 1.019 111 N CA 1.796 54.832 53.050 -0.024 0.000 0.857 111 N CB -0.362 38.114 38.487 -0.018 0.000 0.997 111 N HN 0.505 nan 8.380 nan 0.000 0.426 112 D N 0.603 120.967 120.400 -0.060 0.000 2.097 112 D HA -0.088 4.539 4.640 -0.022 0.000 0.197 112 D C 1.620 177.914 176.300 -0.010 0.000 0.984 112 D CA 1.131 55.112 54.000 -0.032 0.000 0.826 112 D CB 0.195 40.981 40.800 -0.023 0.000 0.973 112 D HN -0.040 nan 8.370 nan 0.000 0.460 113 K N 0.263 120.661 120.400 -0.003 0.000 2.097 113 K HA -0.050 4.257 4.320 -0.022 0.000 0.206 113 K C 2.117 178.722 176.600 0.007 0.000 1.049 113 K CA 1.065 57.368 56.287 0.027 0.000 0.933 113 K CB -0.431 32.104 32.500 0.059 0.000 0.717 113 K HN 0.258 nan 8.250 nan 0.000 0.442 114 A N 1.411 124.208 122.820 -0.038 0.000 1.872 114 A HA -0.113 4.194 4.320 -0.022 0.000 0.214 114 A C 2.402 179.955 177.584 -0.051 0.000 1.187 114 A CA 1.736 53.731 52.037 -0.070 0.000 0.614 114 A CB -0.773 18.135 19.000 -0.153 0.000 0.826 114 A HN 0.160 nan 8.150 nan 0.000 0.442 115 V N -1.734 118.153 119.914 -0.045 0.000 2.490 115 V HA -0.159 3.948 4.120 -0.022 0.000 0.250 115 V C 1.304 177.403 176.094 0.008 0.000 1.061 115 V CA 2.235 64.516 62.300 -0.032 0.000 1.064 115 V CB -0.913 30.890 31.823 -0.032 0.000 0.670 115 V HN 0.500 nan 8.190 nan 0.000 0.461 116 N N 1.153 119.866 118.700 0.022 0.000 2.322 116 N HA 0.068 4.795 4.740 -0.022 0.000 0.194 116 N C 0.408 175.973 175.510 0.092 0.000 1.126 116 N CA 0.186 53.270 53.050 0.057 0.000 0.845 116 N CB -0.388 38.122 38.487 0.039 0.000 0.976 116 N HN 0.702 nan 8.380 nan 0.000 0.475 117 N N 0.981 119.723 118.700 0.069 0.000 2.421 117 N HA -0.019 4.708 4.740 -0.022 0.000 0.260 117 N C -0.858 174.713 175.510 0.101 0.000 1.173 117 N CA -0.312 52.787 53.050 0.081 0.000 0.960 117 N CB 0.148 38.657 38.487 0.037 0.000 1.273 117 N HN -0.063 nan 8.380 nan 0.000 0.497 118 F N 4.183 124.114 119.950 -0.033 0.000 2.484 118 F HA 0.385 4.894 4.527 -0.029 0.000 0.360 118 F C 1.128 176.873 175.800 -0.092 0.000 1.101 118 F CA 1.001 58.969 58.000 -0.052 0.000 1.251 118 F CB 0.304 39.281 39.000 -0.038 0.000 1.132 118 F HN 0.688 nan 8.300 nan 0.000 0.570 119 G N 3.171 111.507 108.800 -0.773 0.000 2.632 119 G HA2 -0.183 3.764 3.960 -0.022 0.000 0.224 119 G HA3 -0.183 3.764 3.960 -0.022 0.000 0.224 119 G C -0.726 173.852 174.900 -0.537 0.000 1.341 119 G CA -0.532 44.153 45.100 -0.692 0.000 0.880 119 G HN 0.858 nan 8.290 nan 0.000 0.566 120 S N 0.550 115.828 115.700 -0.702 0.000 2.531 120 S HA 0.631 5.088 4.470 -0.022 0.000 0.279 120 S C 0.578 174.736 174.600 -0.736 0.000 1.305 120 S CA 0.743 58.263 58.200 -1.135 0.000 1.058 120 S CB 0.819 62.729 63.200 -2.150 0.000 0.899 120 S HN 1.973 nan 8.310 nan 0.000 0.493 121 S N 1.741 117.131 115.700 -0.516 0.000 2.636 121 S HA 0.713 5.170 4.470 -0.022 0.000 0.266 121 S C -2.244 172.224 174.600 -0.220 0.000 1.147 121 S CA -1.197 56.936 58.200 -0.111 0.000 0.815 121 S CB 0.615 63.784 63.200 -0.051 0.000 1.119 121 S HN 0.639 nan 8.310 nan 0.000 0.470 122 W N 0.140 121.475 121.300 0.058 0.000 3.022 122 W HA 0.660 5.301 4.660 -0.032 0.000 0.335 122 W C -0.776 175.615 176.519 -0.213 0.000 1.133 122 W CA -0.388 56.846 57.345 -0.186 0.000 1.219 122 W CB 2.345 31.640 29.460 -0.274 0.000 1.409 122 W HN 0.674 nan 8.180 nan 0.000 0.507 123 T N 2.033 116.481 114.554 -0.177 0.000 2.792 123 T HA 0.438 4.775 4.350 -0.022 0.000 0.280 123 T C -1.334 173.242 174.700 -0.207 0.000 0.990 123 T CA -0.389 61.662 62.100 -0.083 0.000 0.960 123 T CB 0.509 69.323 68.868 -0.090 0.000 0.939 123 T HN 0.221 nan 8.240 nan 0.000 0.439 124 W N 2.719 124.120 121.300 0.168 0.000 2.666 124 W HA 0.671 5.316 4.660 -0.025 0.000 0.334 124 W C -0.670 176.009 176.519 0.266 0.000 1.051 124 W CA -1.060 56.412 57.345 0.212 0.000 1.224 124 W CB 0.942 30.509 29.460 0.178 0.000 1.405 124 W HN 0.362 nan 8.180 nan 0.000 0.513 125 L N 5.145 126.703 121.223 0.558 0.000 2.264 125 L HA 0.752 5.078 4.340 -0.022 0.000 0.289 125 L C -0.341 176.839 176.870 0.516 0.000 1.044 125 L CA -0.779 54.397 54.840 0.561 0.000 0.807 125 L CB 0.346 42.750 42.059 0.575 0.000 1.192 125 L HN 0.333 nan 8.230 nan 0.000 0.425 126 V N 2.127 122.301 119.914 0.434 0.000 3.074 126 V HA 0.665 4.772 4.120 -0.022 0.000 0.314 126 V C -0.770 175.496 176.094 0.288 0.000 1.117 126 V CA -1.072 61.416 62.300 0.313 0.000 1.014 126 V CB 1.771 33.707 31.823 0.189 0.000 1.057 126 V HN 0.832 nan 8.190 nan 0.000 0.438 127 K N 2.375 122.901 120.400 0.209 0.000 2.339 127 K HA 0.626 4.933 4.320 -0.022 0.000 0.264 127 K C -0.749 175.890 176.600 0.065 0.000 0.986 127 K CA -0.709 55.676 56.287 0.165 0.000 0.866 127 K CB 1.242 33.803 32.500 0.102 0.000 1.103 127 K HN 0.826 nan 8.250 nan 0.000 0.441 128 L N 2.897 124.156 121.223 0.059 0.000 2.475 128 L HA 0.136 4.463 4.340 -0.022 0.000 0.250 128 L C 1.770 178.632 176.870 -0.013 0.000 1.224 128 L CA -0.060 54.790 54.840 0.017 0.000 0.821 128 L CB 0.455 42.526 42.059 0.019 0.000 1.141 128 L HN 0.868 nan 8.230 nan 0.000 0.494 129 A N 0.834 123.640 122.820 -0.023 0.000 1.940 129 A HA -0.218 4.089 4.320 -0.022 0.000 0.219 129 A C 1.632 179.196 177.584 -0.032 0.000 1.176 129 A CA 1.831 53.847 52.037 -0.034 0.000 0.631 129 A CB -0.767 18.213 19.000 -0.033 0.000 0.814 129 A HN 0.958 nan 8.150 nan 0.000 0.446 130 D N -2.226 118.160 120.400 -0.023 0.000 2.378 130 D HA 0.246 4.873 4.640 -0.022 0.000 0.227 130 D C 1.207 177.495 176.300 -0.021 0.000 1.012 130 D CA 1.199 55.186 54.000 -0.021 0.000 0.905 130 D CB -0.522 40.268 40.800 -0.017 0.000 0.895 130 D HN 0.832 nan 8.370 nan 0.000 0.532 131 G N -0.352 108.433 108.800 -0.026 0.000 2.213 131 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.236 131 G HA3 -0.268 3.679 3.960 -0.022 0.000 0.236 131 G C 0.417 175.337 174.900 0.033 0.000 0.991 131 G CA 0.310 45.392 45.100 -0.030 0.000 0.629 131 G HN 0.880 nan 8.290 nan 0.000 0.517 132 S N 0.495 116.214 115.700 0.032 0.000 2.617 132 S HA 0.768 5.225 4.470 -0.022 0.000 0.269 132 S C 0.477 175.132 174.600 0.093 0.000 1.292 132 S CA -0.789 57.436 58.200 0.042 0.000 1.010 132 S CB 1.799 64.982 63.200 -0.028 0.000 0.944 132 S HN 0.603 nan 8.310 nan 0.000 0.536 133 L N 1.640 122.924 121.223 0.103 0.000 2.418 133 L HA 0.571 4.897 4.340 -0.022 0.000 0.265 133 L C 0.169 177.107 176.870 0.113 0.000 1.143 133 L CA -0.248 54.708 54.840 0.193 0.000 0.809 133 L CB 0.816 43.048 42.059 0.288 0.000 1.124 133 L HN 0.775 nan 8.230 nan 0.000 0.456 134 D N 0.665 121.269 120.400 0.340 0.000 2.643 134 D HA 0.516 5.143 4.640 -0.022 0.000 0.283 134 D C -1.274 175.390 176.300 0.607 0.000 1.242 134 D CA -0.400 53.847 54.000 0.411 0.000 0.863 134 D CB 1.932 42.864 40.800 0.220 0.000 1.382 134 D HN 0.197 nan 8.370 nan 0.000 0.444 135 I N 1.302 122.237 120.570 0.607 0.000 2.378 135 I HA 0.472 4.629 4.170 -0.022 0.000 0.291 135 I C -0.318 176.012 176.117 0.355 0.000 0.992 135 I CA -0.924 60.670 61.300 0.490 0.000 1.154 135 I CB 1.720 39.975 38.000 0.426 0.000 1.315 135 I HN 0.206 nan 8.210 nan 0.000 0.448 136 V N 2.112 122.238 119.914 0.354 0.000 2.876 136 V HA 0.586 4.693 4.120 -0.022 0.000 0.312 136 V C -0.862 175.465 176.094 0.387 0.000 1.085 136 V CA -0.673 61.806 62.300 0.298 0.000 0.945 136 V CB 1.904 33.853 31.823 0.210 0.000 1.017 136 V HN 0.735 nan 8.190 nan 0.000 0.428 137 N N 1.879 120.760 118.700 0.301 0.000 2.399 137 N HA 0.759 5.486 4.740 -0.022 0.000 0.295 137 N C -0.514 175.202 175.510 0.344 0.000 1.048 137 N CA -0.390 52.854 53.050 0.324 0.000 0.886 137 N CB 1.993 40.602 38.487 0.205 0.000 1.185 137 N HN 1.040 nan 8.380 nan 0.000 0.487 138 T N -1.646 113.197 114.554 0.481 0.000 2.916 138 T HA 0.465 4.801 4.350 -0.022 0.000 0.292 138 T C -0.307 174.631 174.700 0.396 0.000 1.055 138 T CA -0.831 61.511 62.100 0.403 0.000 1.009 138 T CB 1.784 70.920 68.868 0.446 0.000 1.118 138 T HN 0.245 nan 8.240 nan 0.000 0.497 139 S N 0.796 116.675 115.700 0.299 0.000 2.509 139 S HA 0.532 4.989 4.470 -0.022 0.000 0.297 139 S C 0.669 175.455 174.600 0.309 0.000 1.118 139 S CA -0.076 58.259 58.200 0.225 0.000 1.074 139 S CB -0.302 62.975 63.200 0.128 0.000 1.038 139 S HN 1.076 nan 8.310 nan 0.000 0.498 140 N N 1.498 120.351 118.700 0.255 0.000 1.742 140 N HA -0.327 4.400 4.740 -0.022 0.000 0.162 140 N C 0.821 176.820 175.510 0.814 0.000 0.678 140 N CA 1.387 54.684 53.050 0.412 0.000 1.210 140 N CB -1.553 37.086 38.487 0.253 0.000 1.358 140 N HN 0.792 nan 8.380 nan 0.000 0.440 141 A N 0.609 123.777 122.820 0.580 0.000 2.303 141 A HA 0.660 4.967 4.320 -0.022 0.000 0.217 141 A C 0.658 178.419 177.584 0.296 0.000 1.205 141 A CA 0.784 53.063 52.037 0.404 0.000 0.875 141 A CB 0.045 19.133 19.000 0.146 0.000 0.910 141 A HN 0.765 nan 8.150 nan 0.000 0.501 142 A N -0.065 123.006 122.820 0.419 0.000 2.555 142 A HA 0.464 4.771 4.320 -0.022 0.000 0.233 142 A C 0.474 178.148 177.584 0.151 0.000 1.060 142 A CA 1.236 53.474 52.037 0.335 0.000 0.759 142 A CB -0.119 19.021 19.000 0.233 0.000 0.995 142 A HN 0.756 nan 8.150 nan 0.000 0.506 143 T N 1.488 116.007 114.554 -0.058 0.000 2.932 143 T HA 0.587 4.923 4.350 -0.022 0.000 0.318 143 T C -2.424 171.884 174.700 -0.654 0.000 1.265 143 T CA -0.883 60.922 62.100 -0.492 0.000 1.036 143 T CB 1.904 70.490 68.868 -0.471 0.000 1.209 143 T HN 0.367 nan 8.240 nan 0.000 0.484 144 P HA 0.034 nan 4.420 nan 0.000 0.234 144 P C 1.595 178.545 177.300 -0.584 0.000 1.167 144 P CA 0.160 62.854 63.100 -0.677 0.000 0.763 144 P CB 0.079 31.373 31.700 -0.676 0.000 0.835 145 L N 1.482 122.249 121.223 -0.759 0.000 2.127 145 L HA -0.129 4.198 4.340 -0.022 0.000 0.211 145 L C 2.123 178.717 176.870 -0.459 0.000 1.089 145 L CA 2.523 56.922 54.840 -0.736 0.000 0.757 145 L CB -1.599 39.715 42.059 -1.242 0.000 0.899 145 L HN 0.060 nan 8.230 nan 0.000 0.434 146 T N -4.258 110.079 114.554 -0.362 0.000 3.118 146 T HA 0.006 4.342 4.350 -0.022 0.000 0.260 146 T C 0.429 175.016 174.700 -0.188 0.000 1.139 146 T CA 0.034 62.002 62.100 -0.221 0.000 1.085 146 T CB -0.587 68.199 68.868 -0.136 0.000 0.934 146 T HN 0.220 nan 8.240 nan 0.000 0.518 147 D N 3.130 123.403 120.400 -0.211 0.000 2.380 147 D HA 0.217 4.843 4.640 -0.022 0.000 0.230 147 D C -0.390 175.829 176.300 -0.135 0.000 1.154 147 D CA -0.310 53.596 54.000 -0.156 0.000 0.859 147 D CB 0.683 41.394 40.800 -0.150 0.000 1.045 147 D HN 0.211 nan 8.370 nan 0.000 0.495 148 D N 0.856 121.192 120.400 -0.107 0.000 2.772 148 D HA 0.042 4.669 4.640 -0.022 0.000 0.227 148 D C 1.574 177.828 176.300 -0.077 0.000 1.114 148 D CA 1.276 55.225 54.000 -0.085 0.000 0.832 148 D CB 0.467 41.228 40.800 -0.065 0.000 1.154 148 D HN 0.721 nan 8.370 nan 0.000 0.514 149 G N 1.803 110.559 108.800 -0.074 0.000 2.179 149 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.260 149 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.260 149 G C 0.329 175.191 174.900 -0.063 0.000 0.977 149 G CA 0.324 45.387 45.100 -0.062 0.000 0.641 149 G HN 0.560 nan 8.290 nan 0.000 0.533 150 V N 1.193 121.059 119.914 -0.081 0.000 2.472 150 V HA 0.676 4.783 4.120 -0.022 0.000 0.290 150 V C 0.355 176.400 176.094 -0.082 0.000 1.037 150 V CA -0.001 62.254 62.300 -0.074 0.000 0.908 150 V CB 1.840 33.603 31.823 -0.099 0.000 0.985 150 V HN 0.229 nan 8.190 nan 0.000 0.454 151 T N 7.222 121.757 114.554 -0.031 0.000 2.788 151 T HA 0.388 4.725 4.350 -0.022 0.000 0.296 151 T C -2.654 172.086 174.700 0.066 0.000 1.009 151 T CA -1.150 60.950 62.100 -0.000 0.000 0.949 151 T CB 1.633 70.510 68.868 0.014 0.000 0.946 151 T HN 0.394 nan 8.240 nan 0.000 0.453 152 P HA 0.231 nan 4.420 nan 0.000 0.268 152 P C 0.220 177.790 177.300 0.450 0.000 1.205 152 P CA -0.278 62.897 63.100 0.126 0.000 0.771 152 P CB 0.662 32.209 31.700 -0.255 0.000 0.858 153 I N 1.809 122.731 120.570 0.586 0.000 3.673 153 I HA 0.266 4.423 4.170 -0.022 0.000 0.281 153 I C 0.699 177.123 176.117 0.512 0.000 1.182 153 I CA 0.788 62.383 61.300 0.492 0.000 1.391 153 I CB -0.277 37.975 38.000 0.420 0.000 1.383 153 I HN 0.279 nan 8.210 nan 0.000 0.456 154 L N -0.872 120.758 121.223 0.678 0.000 2.540 154 L HA 0.501 4.828 4.340 -0.022 0.000 0.256 154 L C -0.535 176.707 176.870 0.620 0.000 1.001 154 L CA -0.199 54.979 54.840 0.564 0.000 0.843 154 L CB 2.693 44.974 42.059 0.370 0.000 1.436 154 L HN -0.151 nan 8.230 nan 0.000 0.410 155 T N 0.345 115.133 114.554 0.391 0.000 2.900 155 T HA 0.715 5.052 4.350 -0.022 0.000 0.303 155 T C -1.776 172.881 174.700 -0.072 0.000 1.142 155 T CA -0.333 61.750 62.100 -0.029 0.000 1.007 155 T CB 1.909 70.440 68.868 -0.561 0.000 1.156 155 T HN 0.229 nan 8.240 nan 0.000 0.490 156 V N 3.778 123.479 119.914 -0.355 0.000 2.444 156 V HA 0.405 4.512 4.120 -0.022 0.000 0.294 156 V C -0.362 175.488 176.094 -0.407 0.000 1.022 156 V CA -0.906 61.127 62.300 -0.445 0.000 0.850 156 V CB 1.627 32.856 31.823 -0.989 0.000 0.992 156 V HN 0.896 nan 8.190 nan 0.000 0.426 157 D N 3.957 123.941 120.400 -0.694 0.000 2.348 157 D HA 0.274 4.901 4.640 -0.022 0.000 0.253 157 D C 0.375 176.329 176.300 -0.577 0.000 1.161 157 D CA 0.181 53.460 54.000 -1.202 0.000 0.876 157 D CB 1.434 41.172 40.800 -1.770 0.000 1.160 157 D HN 0.457 nan 8.370 nan 0.000 0.459 158 L N 2.961 123.862 121.223 -0.537 0.000 2.808 158 L HA 0.288 4.615 4.340 -0.022 0.000 0.246 158 L C 0.114 176.856 176.870 -0.212 0.000 1.153 158 L CA -0.702 54.029 54.840 -0.181 0.000 0.956 158 L CB 0.145 42.127 42.059 -0.128 0.000 1.270 158 L HN 0.339 nan 8.230 nan 0.000 0.528 159 W N 1.499 122.339 121.300 -0.766 0.000 2.193 159 W HA 0.002 4.644 4.660 -0.030 0.000 0.338 159 W C 1.601 177.561 176.519 -0.931 0.000 1.310 159 W CA 0.069 56.924 57.345 -0.816 0.000 1.243 159 W CB 0.334 29.109 29.460 -1.140 0.000 1.165 159 W HN 0.075 nan 8.180 nan 0.000 0.566 160 E N 0.683 120.504 120.200 -0.632 0.000 2.209 160 E HA -0.284 4.053 4.350 -0.022 0.000 0.196 160 E C 1.987 178.053 176.600 -0.890 0.000 0.993 160 E CA 1.573 57.398 56.400 -0.959 0.000 0.819 160 E CB -0.272 29.029 29.700 -0.666 0.000 0.745 160 E HN 0.643 nan 8.360 nan 0.000 0.477 161 H N -0.501 118.259 119.070 -0.515 0.000 2.489 161 H HA 0.070 4.612 4.556 -0.024 0.000 0.293 161 H C 1.872 176.820 175.328 -0.635 0.000 1.066 161 H CA 0.843 56.570 56.048 -0.535 0.000 1.305 161 H CB -0.075 29.251 29.762 -0.726 0.000 1.386 161 H HN 0.130 nan 8.280 nan 0.000 0.551 162 A N 1.209 123.613 122.820 -0.694 0.000 2.015 162 A HA -0.127 4.180 4.320 -0.022 0.000 0.219 162 A C 1.556 179.022 177.584 -0.196 0.000 1.163 162 A CA 1.276 53.076 52.037 -0.395 0.000 0.646 162 A CB -0.636 18.166 19.000 -0.330 0.000 0.806 162 A HN 0.769 nan 8.150 nan 0.000 0.448 163 Y N -7.355 112.737 120.300 -0.347 0.000 2.590 163 Y HA 0.392 4.928 4.550 -0.023 0.000 0.263 163 Y C 1.463 177.355 175.900 -0.013 0.000 1.069 163 Y CA -0.700 57.258 58.100 -0.237 0.000 1.242 163 Y CB -0.318 37.722 38.460 -0.700 0.000 1.357 163 Y HN 0.022 nan 8.280 nan 0.000 0.556 164 Y N 1.709 121.814 120.300 -0.325 0.000 2.224 164 Y HA -0.145 4.393 4.550 -0.020 0.000 0.289 164 Y C 2.085 177.947 175.900 -0.063 0.000 1.146 164 Y CA 1.890 59.888 58.100 -0.170 0.000 1.182 164 Y CB -0.156 38.136 38.460 -0.280 0.000 0.983 164 Y HN 0.209 nan 8.280 nan 0.000 0.524 165 I N -0.431 120.140 120.570 0.001 0.000 2.226 165 I HA -0.303 3.854 4.170 -0.022 0.000 0.245 165 I C 1.508 177.555 176.117 -0.117 0.000 1.100 165 I CA 1.668 62.938 61.300 -0.050 0.000 1.374 165 I CB -0.280 37.714 38.000 -0.010 0.000 1.057 165 I HN 0.184 nan 8.210 nan 0.000 0.413 166 D N -0.734 119.578 120.400 -0.146 0.000 2.301 166 D HA -0.042 4.585 4.640 -0.022 0.000 0.206 166 D C 1.196 177.112 176.300 -0.639 0.000 0.979 166 D CA 1.222 54.975 54.000 -0.412 0.000 0.874 166 D CB 0.276 40.733 40.800 -0.571 0.000 0.968 166 D HN 0.364 nan 8.370 nan 0.000 0.510 167 Y N -0.168 120.136 120.300 0.008 0.000 2.563 167 Y HA 0.233 4.770 4.550 -0.022 0.000 0.250 167 Y C 1.088 176.914 175.900 -0.122 0.000 1.126 167 Y CA -0.520 57.578 58.100 -0.003 0.000 1.231 167 Y CB 0.652 39.164 38.460 0.086 0.000 1.288 167 Y HN -0.309 nan 8.280 nan 0.000 0.537 168 R N 0.836 121.171 120.500 -0.275 0.000 3.853 168 R HA -0.298 4.029 4.340 -0.022 0.000 0.440 168 R C 0.982 177.027 176.300 -0.424 0.000 0.241 168 R CA 1.704 57.284 56.100 -0.867 0.000 1.395 168 R CB -1.691 28.296 30.300 -0.521 0.000 0.984 168 R HN 0.532 nan 8.270 nan 0.000 0.570 169 N N 2.012 120.638 118.700 -0.124 0.000 2.461 169 N HA 0.003 4.730 4.740 -0.022 0.000 0.188 169 N C 0.386 175.968 175.510 0.121 0.000 1.134 169 N CA 0.526 53.688 53.050 0.188 0.000 0.878 169 N CB 0.221 38.803 38.487 0.159 0.000 0.972 169 N HN 0.215 nan 8.380 nan 0.000 0.456 170 V N 2.115 122.065 119.914 0.060 0.000 2.222 170 V HA 0.214 4.321 4.120 -0.022 0.000 0.253 170 V C 1.507 177.524 176.094 -0.129 0.000 1.210 170 V CA -0.470 61.830 62.300 -0.001 0.000 1.079 170 V CB -0.107 31.741 31.823 0.040 0.000 1.265 170 V HN 0.144 nan 8.190 nan 0.000 0.494 171 R N 3.291 123.650 120.500 -0.234 0.000 2.105 171 R HA -0.120 4.207 4.340 -0.022 0.000 0.239 171 R C -0.540 175.626 176.300 -0.224 0.000 1.135 171 R CA 1.574 57.441 56.100 -0.388 0.000 0.967 171 R CB -0.951 29.161 30.300 -0.314 0.000 0.861 171 R HN 0.533 nan 8.270 nan 0.000 0.442 172 P HA -0.110 nan 4.420 nan 0.000 0.220 172 P C 0.306 177.528 177.300 -0.129 0.000 1.148 172 P CA 1.230 64.269 63.100 -0.102 0.000 0.803 172 P CB 0.071 31.738 31.700 -0.055 0.000 0.782 173 D N -2.170 118.134 120.400 -0.161 0.000 2.149 173 D HA -0.150 4.476 4.640 -0.022 0.000 0.201 173 D C 1.766 177.676 176.300 -0.649 0.000 0.972 173 D CA 0.933 54.802 54.000 -0.219 0.000 0.835 173 D CB -0.863 39.923 40.800 -0.024 0.000 0.966 173 D HN 0.175 nan 8.370 nan 0.000 0.476 174 Y N 1.454 121.168 120.300 -0.977 0.000 2.200 174 Y HA -0.091 4.445 4.550 -0.023 0.000 0.290 174 Y C 1.949 177.592 175.900 -0.428 0.000 1.137 174 Y CA 1.148 58.623 58.100 -1.041 0.000 1.163 174 Y CB -0.542 37.520 38.460 -0.664 0.000 0.988 174 Y HN -0.098 nan 8.280 nan 0.000 0.518 175 L N 0.230 121.191 121.223 -0.437 0.000 2.083 175 L HA -0.235 4.091 4.340 -0.022 0.000 0.209 175 L C 2.493 179.315 176.870 -0.080 0.000 1.083 175 L CA 1.675 56.306 54.840 -0.347 0.000 0.752 175 L CB -0.540 41.431 42.059 -0.148 0.000 0.899 175 L HN 0.120 nan 8.230 nan 0.000 0.433 176 K N -0.017 120.368 120.400 -0.025 0.000 2.063 176 K HA -0.150 4.157 4.320 -0.022 0.000 0.208 176 K C 2.168 178.771 176.600 0.004 0.000 1.048 176 K CA 1.355 57.693 56.287 0.085 0.000 0.928 176 K CB -0.550 31.976 32.500 0.044 0.000 0.713 176 K HN 0.429 nan 8.250 nan 0.000 0.442 177 G N 1.146 109.904 108.800 -0.070 0.000 2.446 177 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.217 177 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.217 177 G C 1.346 176.139 174.900 -0.178 0.000 1.168 177 G CA 0.686 45.788 45.100 0.004 0.000 0.771 177 G HN 0.282 nan 8.290 nan 0.000 0.551 178 F N 0.516 120.207 119.950 -0.431 0.000 2.095 178 F HA -0.081 4.435 4.527 -0.019 0.000 0.298 178 F C 2.333 177.833 175.800 -0.499 0.000 1.104 178 F CA 1.465 59.132 58.000 -0.555 0.000 1.232 178 F CB -0.390 38.087 39.000 -0.871 0.000 0.987 178 F HN 0.247 nan 8.300 nan 0.000 0.475 179 W N 0.164 121.254 121.300 -0.350 0.000 2.392 179 W HA -0.100 4.547 4.660 -0.021 0.000 0.279 179 W C 2.530 178.843 176.519 -0.343 0.000 1.225 179 W CA 1.027 58.175 57.345 -0.329 0.000 1.233 179 W CB -0.714 28.715 29.460 -0.051 0.000 1.122 179 W HN -0.116 nan 8.180 nan 0.000 0.561 180 S N 0.238 115.797 115.700 -0.236 0.000 2.522 180 S HA 0.035 4.492 4.470 -0.022 0.000 0.227 180 S C 1.472 175.818 174.600 -0.425 0.000 0.986 180 S CA 0.636 58.599 58.200 -0.395 0.000 0.929 180 S CB -0.120 62.529 63.200 -0.917 0.000 0.769 180 S HN 0.236 nan 8.310 nan 0.000 0.529 181 L N 0.353 121.283 121.223 -0.488 0.000 2.817 181 L HA 0.340 4.666 4.340 -0.022 0.000 0.248 181 L C 0.528 177.053 176.870 -0.575 0.000 1.133 181 L CA -0.108 54.466 54.840 -0.444 0.000 0.935 181 L CB 0.359 42.202 42.059 -0.360 0.000 1.266 181 L HN 0.093 nan 8.230 nan 0.000 0.535 182 V N 2.272 121.680 119.914 -0.842 0.000 2.557 182 V HA -0.053 4.054 4.120 -0.022 0.000 0.301 182 V C 0.286 175.876 176.094 -0.839 0.000 1.026 182 V CA 0.186 61.845 62.300 -1.067 0.000 1.137 182 V CB 0.586 31.571 31.823 -1.397 0.000 0.917 182 V HN 0.333 nan 8.190 nan 0.000 0.484 183 N N 6.680 125.034 118.700 -0.576 0.000 2.602 183 N HA 0.177 4.904 4.740 -0.022 0.000 0.238 183 N C 0.424 175.825 175.510 -0.183 0.000 1.084 183 N CA -0.102 52.777 53.050 -0.285 0.000 0.952 183 N CB 0.062 38.476 38.487 -0.122 0.000 1.244 183 N HN 0.815 nan 8.380 nan 0.000 0.512 184 W N 1.530 122.843 121.300 0.020 0.000 2.465 184 W HA -0.002 4.645 4.660 -0.022 0.000 0.268 184 W C 1.721 178.269 176.519 0.048 0.000 1.242 184 W CA -0.081 57.281 57.345 0.028 0.000 1.248 184 W CB 0.336 29.781 29.460 -0.025 0.000 1.118 184 W HN 0.511 nan 8.180 nan 0.000 0.587 185 E N -0.110 120.237 120.200 0.245 0.000 2.077 185 E HA -0.231 4.106 4.350 -0.022 0.000 0.193 185 E C 1.877 178.612 176.600 0.225 0.000 0.989 185 E CA 1.276 57.793 56.400 0.195 0.000 0.800 185 E CB -0.555 29.231 29.700 0.144 0.000 0.746 185 E HN 0.279 nan 8.360 nan 0.000 0.452 186 F N 1.696 121.667 119.950 0.035 0.000 2.146 186 F HA -0.090 4.423 4.527 -0.024 0.000 0.298 186 F C 2.229 178.070 175.800 0.069 0.000 1.096 186 F CA 1.174 59.176 58.000 0.002 0.000 1.275 186 F CB -0.491 38.446 39.000 -0.104 0.000 1.008 186 F HN -0.080 nan 8.300 nan 0.000 0.480 187 A N 0.630 123.518 122.820 0.114 0.000 1.883 187 A HA -0.241 4.066 4.320 -0.022 0.000 0.217 187 A C 2.201 179.869 177.584 0.141 0.000 1.186 187 A CA 1.980 54.085 52.037 0.113 0.000 0.624 187 A CB -1.062 18.139 19.000 0.335 0.000 0.822 187 A HN 0.500 nan 8.150 nan 0.000 0.444 188 N N 0.227 119.030 118.700 0.172 0.000 2.166 188 N HA -0.120 4.606 4.740 -0.022 0.000 0.186 188 N C 1.931 177.537 175.510 0.160 0.000 1.019 188 N CA 1.487 54.635 53.050 0.163 0.000 0.856 188 N CB -0.509 38.053 38.487 0.126 0.000 0.993 188 N HN 0.475 nan 8.380 nan 0.000 0.426 189 A N 1.604 124.487 122.820 0.104 0.000 1.940 189 A HA -0.132 4.175 4.320 -0.022 0.000 0.219 189 A C 1.973 179.583 177.584 0.045 0.000 1.176 189 A CA 1.350 53.436 52.037 0.081 0.000 0.631 189 A CB -0.336 18.724 19.000 0.101 0.000 0.814 189 A HN 0.280 nan 8.150 nan 0.000 0.446 190 N N -1.467 117.210 118.700 -0.039 0.000 2.300 190 N HA -0.045 4.682 4.740 -0.022 0.000 0.179 190 N C 1.388 176.970 175.510 0.121 0.000 1.016 190 N CA 1.030 54.080 53.050 -0.001 0.000 0.876 190 N CB -0.471 37.965 38.487 -0.085 0.000 0.979 190 N HN 0.536 nan 8.380 nan 0.000 0.432 191 F N 1.667 121.632 119.950 0.026 0.000 2.186 191 F HA 0.110 4.624 4.527 -0.023 0.000 0.299 191 F C 1.291 177.115 175.800 0.041 0.000 1.090 191 F CA 0.301 58.333 58.000 0.052 0.000 1.307 191 F CB -0.117 38.922 39.000 0.066 0.000 1.019 191 F HN -0.097 nan 8.300 nan 0.000 0.489 192 A N 0.000 122.930 122.820 0.184 0.000 2.254 192 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 192 A CA 0.000 52.091 52.037 0.090 0.000 0.836 192 A CB 0.000 19.091 19.000 0.151 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486