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 2r7i_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLXXXXXX DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPXXRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 G N 2.144 110.958 108.800 0.023 0.000 2.674 3 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 3 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 3 G C -3.209 171.721 174.900 0.049 0.000 1.195 3 G CA -0.427 44.688 45.100 0.026 0.000 0.776 3 G HN 0.289 nan 8.290 nan 0.000 0.654 4 P HA 0.324 nan 4.420 nan 0.000 0.265 4 P C 0.576 177.977 177.300 0.169 0.000 1.193 4 P CA -0.067 63.118 63.100 0.141 0.000 0.765 4 P CB 1.011 32.780 31.700 0.115 0.000 0.823 5 V N 6.255 126.316 119.914 0.244 0.000 2.585 5 V HA 0.070 4.190 4.120 -0.000 0.000 0.296 5 V C -1.267 175.049 176.094 0.369 0.000 1.035 5 V CA -0.928 61.519 62.300 0.245 0.000 1.084 5 V CB 0.039 31.980 31.823 0.197 0.000 0.953 5 V HN 0.645 nan 8.190 nan 0.000 0.483 6 P HA 0.200 nan 4.420 nan 0.000 0.272 6 P C -0.583 176.929 177.300 0.354 0.000 1.240 6 P CA -0.132 63.108 63.100 0.234 0.000 0.791 6 P CB 1.077 32.853 31.700 0.127 0.000 0.978 7 S N 0.257 116.166 115.700 0.349 0.000 2.564 7 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 7 S C -0.980 173.805 174.600 0.308 0.000 1.124 7 S CA -0.704 57.734 58.200 0.398 0.000 0.869 7 S CB 1.329 64.874 63.200 0.575 0.000 1.105 7 S HN 0.270 nan 8.310 nan 0.000 0.472 8 R N 1.304 121.970 120.500 0.278 0.000 2.803 8 R HA 0.788 5.128 4.340 -0.000 0.000 0.276 8 R C -0.450 175.973 176.300 0.206 0.000 0.978 8 R CA -0.360 55.897 56.100 0.262 0.000 0.939 8 R CB 1.589 32.010 30.300 0.201 0.000 1.179 8 R HN 0.845 nan 8.270 nan 0.000 0.472 9 A N 2.035 124.937 122.820 0.136 0.000 2.488 9 A HA 0.136 4.455 4.320 -0.000 0.000 0.249 9 A C 0.971 178.597 177.584 0.070 0.000 1.083 9 A CA -0.000 52.020 52.037 -0.027 0.000 0.768 9 A CB 0.176 18.956 19.000 -0.366 0.000 1.017 9 A HN 0.831 nan 8.150 nan 0.000 0.496 10 R N 0.943 121.481 120.500 0.064 0.000 2.193 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 10 R C 0.493 176.792 176.300 -0.001 0.000 1.110 10 R CA 1.724 57.851 56.100 0.044 0.000 0.988 10 R CB -0.273 30.051 30.300 0.041 0.000 0.871 10 R HN 0.825 nan 8.270 nan 0.000 0.458 11 V N -5.884 114.017 119.914 -0.021 0.000 3.181 11 V HA 0.302 4.422 4.120 -0.000 0.000 0.308 11 V C -0.668 175.394 176.094 -0.053 0.000 1.214 11 V CA -1.360 60.837 62.300 -0.172 0.000 1.053 11 V CB 1.138 32.698 31.823 -0.439 0.000 1.069 11 V HN 0.314 nan 8.190 nan 0.000 0.441 12 Y N -0.204 120.118 120.300 0.037 0.000 3.220 12 Y HA -0.257 4.293 4.550 -0.000 0.000 0.214 12 Y C 1.617 177.664 175.900 0.246 0.000 1.166 12 Y CA 1.085 59.224 58.100 0.065 0.000 1.264 12 Y CB -2.878 35.501 38.460 -0.136 0.000 1.324 12 Y HN 0.878 nan 8.280 nan 0.000 0.586 13 T N -1.740 113.002 114.554 0.313 0.000 2.746 13 T HA -0.160 4.189 4.350 -0.000 0.000 0.267 13 T C 1.233 176.124 174.700 0.318 0.000 1.039 13 T CA 1.688 64.008 62.100 0.365 0.000 1.142 13 T CB 0.014 69.027 68.868 0.242 0.000 0.866 13 T HN 0.474 nan 8.240 nan 0.000 0.444 14 D N 0.738 121.237 120.400 0.166 0.000 2.469 14 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 14 D C 2.162 178.377 176.300 -0.143 0.000 1.154 14 D CA 0.127 54.089 54.000 -0.064 0.000 0.832 14 D CB 0.506 41.178 40.800 -0.214 0.000 1.008 14 D HN 0.347 nan 8.370 nan 0.000 0.506 15 V N -0.340 119.632 119.914 0.098 0.000 2.370 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 15 V C 1.803 177.918 176.094 0.035 0.000 1.068 15 V CA 1.605 63.973 62.300 0.114 0.000 1.061 15 V CB -0.563 31.349 31.823 0.147 0.000 0.656 15 V HN 0.041 nan 8.190 nan 0.000 0.455 16 N N 0.750 119.462 118.700 0.020 0.000 2.171 16 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 16 N C 1.946 177.426 175.510 -0.051 0.000 1.021 16 N CA 2.048 55.104 53.050 0.010 0.000 0.854 16 N CB -0.753 37.661 38.487 -0.121 0.000 0.994 16 N HN 0.657 nan 8.380 nan 0.000 0.426 17 T N 0.166 114.618 114.554 -0.170 0.000 2.737 17 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 17 T C 1.220 175.908 174.700 -0.021 0.000 1.040 17 T CA 1.362 63.361 62.100 -0.169 0.000 1.142 17 T CB -0.464 68.236 68.868 -0.281 0.000 0.861 17 T HN 0.539 nan 8.240 nan 0.000 0.456 18 H N -0.051 119.067 119.070 0.081 0.000 2.547 18 H HA 0.258 4.814 4.556 -0.000 0.000 0.266 18 H C 1.087 176.459 175.328 0.073 0.000 0.988 18 H CA -0.214 55.877 56.048 0.071 0.000 1.147 18 H CB 0.274 30.067 29.762 0.051 0.000 1.365 18 H HN 0.140 nan 8.280 nan 0.000 0.589 19 R N 1.056 121.673 120.500 0.194 0.000 2.596 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.267 19 R C -2.438 174.001 176.300 0.232 0.000 1.026 19 R CA -2.053 54.137 56.100 0.149 0.000 1.087 19 R CB 0.384 30.696 30.300 0.019 0.000 1.132 19 R HN -0.006 nan 8.270 nan 0.000 0.531 20 P HA -0.013 nan 4.420 nan 0.000 0.265 20 P C 0.036 177.334 177.300 -0.002 0.000 1.193 20 P CA 0.179 63.331 63.100 0.086 0.000 0.765 20 P CB 0.553 32.285 31.700 0.052 0.000 0.823 21 R N 2.364 122.781 120.500 -0.137 0.000 2.133 21 R HA -0.271 4.069 4.340 -0.000 0.000 0.247 21 R C 1.374 177.157 176.300 -0.862 0.000 1.151 21 R CA 1.967 57.691 56.100 -0.627 0.000 0.971 21 R CB -0.162 29.881 30.300 -0.430 0.000 0.866 21 R HN 0.485 nan 8.270 nan 0.000 0.447 22 E N -0.797 119.169 120.200 -0.390 0.000 2.130 22 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 22 E C 1.544 177.994 176.600 -0.250 0.000 0.998 22 E CA 1.595 57.833 56.400 -0.271 0.000 0.806 22 E CB -0.404 29.238 29.700 -0.097 0.000 0.738 22 E HN 0.471 nan 8.360 nan 0.000 0.459 23 Y N 0.249 120.379 120.300 -0.283 0.000 2.165 23 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 23 Y C 1.718 177.506 175.900 -0.185 0.000 1.155 23 Y CA 2.044 60.087 58.100 -0.095 0.000 1.164 23 Y CB 0.017 38.538 38.460 0.100 0.000 0.978 23 Y HN 0.282 nan 8.280 nan 0.000 0.513 24 W N -1.782 119.364 121.300 -0.258 0.000 2.901 24 W HA 0.244 4.904 4.660 -0.000 0.000 0.281 24 W C 0.037 176.192 176.519 -0.608 0.000 1.167 24 W CA 0.240 57.035 57.345 -0.916 0.000 1.506 24 W CB -0.745 28.443 29.460 -0.453 0.000 0.985 24 W HN -0.021 nan 8.180 nan 0.000 0.590 25 D N 2.523 122.425 120.400 -0.830 0.000 2.541 25 D HA -0.041 4.599 4.640 -0.000 0.000 0.231 25 D C 0.932 177.004 176.300 -0.381 0.000 1.163 25 D CA -0.214 53.392 54.000 -0.658 0.000 1.077 25 D CB -0.653 39.617 40.800 -0.884 0.000 1.110 25 D HN 0.352 nan 8.370 nan 0.000 0.499 26 Y N 0.206 120.419 120.300 -0.144 0.000 2.519 26 Y HA 0.236 4.786 4.550 -0.000 0.000 0.287 26 Y C 1.606 177.527 175.900 0.036 0.000 1.128 26 Y CA -0.075 57.999 58.100 -0.043 0.000 1.282 26 Y CB -0.246 38.242 38.460 0.046 0.000 1.027 26 Y HN 0.133 nan 8.280 nan 0.000 0.551 27 E N 1.131 121.224 120.200 -0.179 0.000 2.209 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 27 E C 1.733 178.347 176.600 0.022 0.000 0.993 27 E CA 1.559 57.947 56.400 -0.020 0.000 0.819 27 E CB -0.109 29.510 29.700 -0.135 0.000 0.745 27 E HN 0.627 nan 8.360 nan 0.000 0.477 28 S N -0.320 115.364 115.700 -0.027 0.000 2.577 28 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 28 S C 0.424 175.037 174.600 0.023 0.000 0.962 28 S CA -0.475 57.711 58.200 -0.025 0.000 0.921 28 S CB -0.151 62.997 63.200 -0.086 0.000 0.789 28 S HN 0.240 nan 8.310 nan 0.000 0.497 29 H N 1.211 120.269 119.070 -0.020 0.000 2.764 29 H HA 0.330 4.886 4.556 -0.000 0.000 0.341 29 H C -1.007 174.312 175.328 -0.015 0.000 1.072 29 H CA -0.004 56.032 56.048 -0.019 0.000 1.444 29 H CB 0.957 30.726 29.762 0.011 0.000 1.458 29 H HN 0.097 nan 8.280 nan 0.000 0.572 30 V N 7.237 126.818 119.914 -0.556 0.000 2.348 30 V HA 0.073 4.193 4.120 -0.000 0.000 0.270 30 V C 0.067 175.770 176.094 -0.653 0.000 1.037 30 V CA -0.624 61.418 62.300 -0.430 0.000 0.872 30 V CB 1.026 32.703 31.823 -0.244 0.000 1.002 30 V HN 0.462 nan 8.190 nan 0.000 0.464 31 V N 5.495 125.135 119.914 -0.456 0.000 2.465 31 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 31 V C 0.133 175.872 176.094 -0.591 0.000 1.045 31 V CA -0.670 61.282 62.300 -0.578 0.000 0.938 31 V CB 1.296 32.686 31.823 -0.721 0.000 0.986 31 V HN 1.018 nan 8.190 nan 0.000 0.467 32 E N 3.450 123.319 120.200 -0.553 0.000 2.145 32 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 32 E C -1.667 174.704 176.600 -0.382 0.000 0.906 32 E CA -0.644 55.543 56.400 -0.355 0.000 0.761 32 E CB 1.119 30.728 29.700 -0.151 0.000 1.116 32 E HN 0.610 nan 8.360 nan 0.000 0.408 33 W N 1.991 123.287 121.300 -0.006 0.000 2.381 33 W HA 0.554 5.214 4.660 -0.000 0.000 0.329 33 W C 0.773 177.301 176.519 0.016 0.000 1.157 33 W CA -0.553 56.795 57.345 0.006 0.000 1.240 33 W CB 1.174 30.638 29.460 0.005 0.000 1.199 33 W HN 0.687 nan 8.180 nan 0.000 0.579 34 G N 1.302 110.253 108.800 0.251 0.000 2.531 34 G HA2 0.411 4.371 3.960 -0.000 0.000 0.313 34 G HA3 0.411 4.371 3.960 -0.000 0.000 0.313 34 G C -0.809 174.206 174.900 0.192 0.000 1.238 34 G CA -1.103 44.108 45.100 0.184 0.000 0.994 34 G HN 0.562 nan 8.290 nan 0.000 0.493 35 N N -1.181 117.601 118.700 0.136 0.000 2.456 35 N HA 0.157 4.897 4.740 -0.000 0.000 0.288 35 N C 0.618 176.219 175.510 0.151 0.000 1.059 35 N CA -0.729 52.387 53.050 0.110 0.000 0.946 35 N CB 2.075 40.598 38.487 0.060 0.000 1.150 35 N HN 0.609 nan 8.380 nan 0.000 0.479 36 Q N 0.367 120.256 119.800 0.148 0.000 2.437 36 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 36 Q C -0.160 175.946 176.000 0.176 0.000 0.972 36 Q CA 0.892 56.826 55.803 0.219 0.000 0.903 36 Q CB -0.008 28.804 28.738 0.122 0.000 0.967 36 Q HN 0.591 nan 8.270 nan 0.000 0.486 37 D N 0.742 121.189 120.400 0.078 0.000 2.390 37 D HA -0.096 4.543 4.640 -0.000 0.000 0.235 37 D C 0.183 176.463 176.300 -0.033 0.000 1.040 37 D CA 0.589 54.603 54.000 0.024 0.000 0.923 37 D CB 0.124 40.928 40.800 0.007 0.000 0.886 37 D HN 0.325 nan 8.370 nan 0.000 0.532 38 D N -1.124 119.223 120.400 -0.088 0.000 2.354 38 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 38 D C -0.216 175.758 176.300 -0.543 0.000 1.015 38 D CA 0.389 54.176 54.000 -0.354 0.000 0.867 38 D CB 0.293 40.767 40.800 -0.544 0.000 0.933 38 D HN 0.252 nan 8.370 nan 0.000 0.520 39 Y N 0.352 120.658 120.300 0.009 0.000 2.446 39 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 39 Y C 0.132 176.030 175.900 -0.002 0.000 0.984 39 Y CA -1.024 57.083 58.100 0.012 0.000 1.058 39 Y CB 1.473 39.945 38.460 0.021 0.000 1.220 39 Y HN -0.381 nan 8.280 nan 0.000 0.455 40 Q N 2.523 122.410 119.800 0.146 0.000 2.316 40 Q HA 0.417 4.757 4.340 -0.000 0.000 0.264 40 Q C -1.387 174.654 176.000 0.068 0.000 0.987 40 Q CA -1.246 54.601 55.803 0.072 0.000 0.852 40 Q CB 2.296 31.060 28.738 0.043 0.000 1.287 40 Q HN 0.434 nan 8.270 nan 0.000 0.448 41 L N 2.878 124.101 121.223 -0.000 0.000 2.410 41 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 41 L C 0.770 177.658 176.870 0.031 0.000 1.152 41 L CA 0.539 55.361 54.840 -0.030 0.000 0.855 41 L CB 0.957 42.867 42.059 -0.249 0.000 1.129 41 L HN 0.622 nan 8.230 nan 0.000 0.463 42 V N 3.911 123.882 119.914 0.096 0.000 2.635 42 V HA 0.262 4.382 4.120 -0.000 0.000 0.233 42 V C 1.107 177.278 176.094 0.129 0.000 1.097 42 V CA 0.552 62.914 62.300 0.103 0.000 1.134 42 V CB 0.032 31.924 31.823 0.114 0.000 0.841 42 V HN 0.792 nan 8.190 nan 0.000 0.496 43 R N -0.298 120.307 120.500 0.177 0.000 3.076 43 R HA 0.565 4.905 4.340 -0.000 0.000 0.239 43 R C -0.829 175.637 176.300 0.277 0.000 1.392 43 R CA -0.977 55.230 56.100 0.180 0.000 1.044 43 R CB 1.012 31.381 30.300 0.116 0.000 1.389 43 R HN -0.080 nan 8.270 nan 0.000 0.498 44 K N 1.595 122.080 120.400 0.142 0.000 2.425 44 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 44 K C -0.167 176.352 176.600 -0.134 0.000 0.978 44 K CA 0.283 56.542 56.287 -0.047 0.000 0.883 44 K CB 0.861 33.339 32.500 -0.038 0.000 1.110 44 K HN 0.683 nan 8.250 nan 0.000 0.436 53 V N -1.106 118.531 119.914 -0.461 0.000 2.823 53 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 53 V C -1.094 174.611 176.094 -0.648 0.000 1.072 53 V CA -0.952 61.146 62.300 -0.336 0.000 0.937 53 V CB 1.446 33.182 31.823 -0.146 0.000 1.013 53 V HN 0.595 nan 8.190 nan 0.000 0.430 54 F N 1.386 121.343 119.950 0.011 0.000 2.599 54 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 54 F C 0.050 175.859 175.800 0.014 0.000 1.076 54 F CA -0.628 57.380 58.000 0.015 0.000 0.937 54 F CB 1.991 41.005 39.000 0.024 0.000 1.282 54 F HN 0.714 nan 8.300 nan 0.000 0.460 55 E N 1.376 121.703 120.200 0.211 0.000 2.313 55 E HA 0.677 5.027 4.350 -0.000 0.000 0.276 55 E C -1.102 175.613 176.600 0.192 0.000 1.031 55 E CA -0.289 56.208 56.400 0.161 0.000 0.857 55 E CB 1.069 30.861 29.700 0.154 0.000 1.040 55 E HN 0.750 nan 8.360 nan 0.000 0.408 56 A N 4.230 127.159 122.820 0.182 0.000 2.569 56 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 56 A C -0.910 176.795 177.584 0.201 0.000 1.136 56 A CA -0.882 51.261 52.037 0.176 0.000 0.710 56 A CB 0.946 20.045 19.000 0.165 0.000 1.303 56 A HN 0.654 nan 8.150 nan 0.000 0.413 57 I N -1.494 119.190 120.570 0.191 0.000 2.846 57 I HA 0.560 4.730 4.170 -0.000 0.000 0.307 57 I C -0.708 175.518 176.117 0.181 0.000 1.053 57 I CA -0.951 60.450 61.300 0.168 0.000 1.050 57 I CB 2.085 40.144 38.000 0.098 0.000 1.239 57 I HN 0.488 nan 8.210 nan 0.000 0.439 58 N N 3.819 122.589 118.700 0.116 0.000 2.437 58 N HA 0.252 4.991 4.740 -0.000 0.000 0.243 58 N C 0.371 175.839 175.510 -0.069 0.000 1.041 58 N CA -0.490 52.534 53.050 -0.042 0.000 0.940 58 N CB 0.965 39.443 38.487 -0.016 0.000 1.133 58 N HN 0.749 nan 8.380 nan 0.000 0.506 59 I N 0.951 121.456 120.570 -0.108 0.000 3.551 59 I HA 0.097 4.267 4.170 -0.000 0.000 0.307 59 I C 0.543 176.617 176.117 -0.073 0.000 1.215 59 I CA 0.506 61.766 61.300 -0.067 0.000 1.195 59 I CB -0.518 37.449 38.000 -0.055 0.000 0.998 59 I HN 0.224 nan 8.210 nan 0.000 0.510 60 T N -1.280 113.222 114.554 -0.085 0.000 3.009 60 T HA 0.241 4.591 4.350 -0.000 0.000 0.267 60 T C 0.659 175.334 174.700 -0.042 0.000 0.942 60 T CA 0.136 62.196 62.100 -0.067 0.000 0.883 60 T CB -0.096 68.719 68.868 -0.088 0.000 1.192 60 T HN 0.471 nan 8.240 nan 0.000 0.524 61 N N 0.787 119.467 118.700 -0.034 0.000 2.167 61 N HA 0.229 4.969 4.740 -0.000 0.000 0.234 61 N C -0.234 175.276 175.510 0.001 0.000 1.312 61 N CA -0.461 52.582 53.050 -0.012 0.000 0.861 61 N CB 0.006 38.490 38.487 -0.004 0.000 1.217 61 N HN -0.062 nan 8.380 nan 0.000 0.504 62 N N 1.193 119.894 118.700 0.000 0.000 2.708 62 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 62 N C -1.100 174.426 175.510 0.026 0.000 1.017 62 N CA 0.843 53.900 53.050 0.012 0.000 0.742 62 N CB -0.629 37.862 38.487 0.007 0.000 0.943 62 N HN 0.566 nan 8.380 nan 0.000 0.539 63 E N 0.311 120.538 120.200 0.044 0.000 2.175 63 E HA 0.240 4.590 4.350 -0.000 0.000 0.278 63 E C -0.459 176.204 176.600 0.106 0.000 0.969 63 E CA -0.825 55.614 56.400 0.064 0.000 0.796 63 E CB 0.680 30.423 29.700 0.073 0.000 1.104 63 E HN 0.027 nan 8.360 nan 0.000 0.395 64 K N 2.100 122.556 120.400 0.094 0.000 2.379 64 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 64 K C -0.369 176.398 176.600 0.279 0.000 1.044 64 K CA -0.112 56.277 56.287 0.169 0.000 0.974 64 K CB 0.928 33.443 32.500 0.025 0.000 0.962 64 K HN 0.322 nan 8.250 nan 0.000 0.474 65 V N -0.748 119.340 119.914 0.290 0.000 3.167 65 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 65 V C -0.917 175.259 176.094 0.138 0.000 1.207 65 V CA -1.055 61.376 62.300 0.218 0.000 1.059 65 V CB 2.207 34.135 31.823 0.175 0.000 1.079 65 V HN 0.270 nan 8.190 nan 0.000 0.446 66 V N 1.452 121.419 119.914 0.088 0.000 2.448 66 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 66 V C -0.353 175.821 176.094 0.134 0.000 1.025 66 V CA -0.423 61.922 62.300 0.076 0.000 0.859 66 V CB 1.658 33.489 31.823 0.014 0.000 0.988 66 V HN 0.776 nan 8.190 nan 0.000 0.431 67 V N 5.331 125.319 119.914 0.125 0.000 2.398 67 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 67 V C 0.055 176.274 176.094 0.207 0.000 1.026 67 V CA -0.751 61.607 62.300 0.097 0.000 0.868 67 V CB 1.680 33.513 31.823 0.018 0.000 0.982 67 V HN 0.830 nan 8.190 nan 0.000 0.443 68 K N 6.156 126.678 120.400 0.204 0.000 2.473 68 K HA 0.497 4.817 4.320 -0.000 0.000 0.246 68 K C -0.707 175.997 176.600 0.174 0.000 1.011 68 K CA -0.563 55.847 56.287 0.205 0.000 0.984 68 K CB 0.675 33.339 32.500 0.272 0.000 1.250 68 K HN 0.651 nan 8.250 nan 0.000 0.454 69 I N 5.856 126.543 120.570 0.195 0.000 2.505 69 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 69 I C 0.476 176.666 176.117 0.121 0.000 1.104 69 I CA -0.206 61.188 61.300 0.157 0.000 1.387 69 I CB 0.324 38.441 38.000 0.194 0.000 1.404 69 I HN 0.432 nan 8.210 nan 0.000 0.528 70 L N 7.172 128.458 121.223 0.105 0.000 2.464 70 L HA 0.224 4.564 4.340 -0.000 0.000 0.264 70 L C 0.521 177.430 176.870 0.066 0.000 1.199 70 L CA -0.211 54.682 54.840 0.089 0.000 0.818 70 L CB 0.253 42.373 42.059 0.102 0.000 1.102 70 L HN 0.559 nan 8.230 nan 0.000 0.473 71 K N 1.650 122.082 120.400 0.054 0.000 2.098 71 K HA 0.366 4.686 4.320 -0.000 0.000 0.258 71 K C -2.285 174.337 176.600 0.037 0.000 0.973 71 K CA -1.715 54.596 56.287 0.040 0.000 0.898 71 K CB 0.660 33.179 32.500 0.031 0.000 1.057 71 K HN 0.279 nan 8.250 nan 0.000 0.447 72 P HA -0.043 nan 4.420 nan 0.000 0.258 72 P C -1.146 176.174 177.300 0.032 0.000 1.187 72 P CA 0.146 63.261 63.100 0.025 0.000 0.767 72 P CB 0.437 32.147 31.700 0.018 0.000 0.770 73 V N 3.566 123.504 119.914 0.041 0.000 3.204 73 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 73 V C -0.458 175.671 176.094 0.059 0.000 1.328 73 V CA -1.234 61.094 62.300 0.048 0.000 1.035 73 V CB 2.495 34.349 31.823 0.051 0.000 1.095 73 V HN 0.344 nan 8.190 nan 0.000 0.442 74 K N 2.629 123.067 120.400 0.064 0.000 2.530 74 K HA -0.030 4.289 4.320 -0.000 0.000 0.280 74 K C 1.249 177.906 176.600 0.094 0.000 1.004 74 K CA 0.807 57.139 56.287 0.075 0.000 1.071 74 K CB 0.396 32.945 32.500 0.082 0.000 0.876 74 K HN 0.680 nan 8.250 nan 0.000 0.487 75 K N 3.717 124.175 120.400 0.096 0.000 2.211 75 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 75 K C 0.786 177.480 176.600 0.156 0.000 1.047 75 K CA 1.784 58.143 56.287 0.121 0.000 0.935 75 K CB 0.161 32.726 32.500 0.108 0.000 0.728 75 K HN 0.511 nan 8.250 nan 0.000 0.452 76 K N 0.515 121.015 120.400 0.167 0.000 2.062 76 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 76 K C 1.898 178.627 176.600 0.214 0.000 1.051 76 K CA 1.249 57.684 56.287 0.248 0.000 0.941 76 K CB -0.058 32.617 32.500 0.292 0.000 0.719 76 K HN 0.057 nan 8.250 nan 0.000 0.440 77 K N 0.807 121.291 120.400 0.140 0.000 2.209 77 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 77 K C 2.022 178.642 176.600 0.034 0.000 1.048 77 K CA 0.930 57.251 56.287 0.056 0.000 0.940 77 K CB -0.125 32.415 32.500 0.067 0.000 0.729 77 K HN 0.149 nan 8.250 nan 0.000 0.451 78 I N 1.434 122.060 120.570 0.093 0.000 2.162 78 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 78 I C 2.010 178.182 176.117 0.092 0.000 1.076 78 I CA 1.351 62.719 61.300 0.114 0.000 1.353 78 I CB -0.876 37.240 38.000 0.194 0.000 1.063 78 I HN 0.140 nan 8.210 nan 0.000 0.408 79 K N 0.601 121.085 120.400 0.140 0.000 2.089 79 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 79 K C 2.287 178.903 176.600 0.026 0.000 1.048 79 K CA 1.630 58.017 56.287 0.167 0.000 0.926 79 K CB -0.288 32.383 32.500 0.286 0.000 0.714 79 K HN 0.243 nan 8.250 nan 0.000 0.448 80 R N 1.439 121.836 120.500 -0.172 0.000 2.082 80 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 80 R C 2.317 178.474 176.300 -0.239 0.000 1.136 80 R CA 2.073 57.832 56.100 -0.569 0.000 0.935 80 R CB -0.187 29.533 30.300 -0.967 0.000 0.842 80 R HN 0.264 nan 8.270 nan 0.000 0.430 81 E N 0.252 120.375 120.200 -0.129 0.000 2.070 81 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 81 E C 2.045 178.617 176.600 -0.047 0.000 1.004 81 E CA 1.745 58.120 56.400 -0.041 0.000 0.805 81 E CB -0.150 29.572 29.700 0.035 0.000 0.744 81 E HN 0.456 nan 8.360 nan 0.000 0.451 82 I N 0.487 121.027 120.570 -0.050 0.000 2.179 82 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 82 I C 2.585 178.601 176.117 -0.167 0.000 1.088 82 I CA 1.125 62.374 61.300 -0.085 0.000 1.357 82 I CB -0.230 37.735 38.000 -0.059 0.000 1.051 82 I HN 0.076 nan 8.210 nan 0.000 0.409 83 K N 1.660 121.928 120.400 -0.219 0.000 2.002 83 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 83 K C 1.878 178.362 176.600 -0.194 0.000 1.048 83 K CA 1.748 57.854 56.287 -0.301 0.000 0.930 83 K CB -0.556 31.827 32.500 -0.195 0.000 0.714 83 K HN 0.221 nan 8.250 nan 0.000 0.438 84 I N 0.471 120.943 120.570 -0.164 0.000 2.194 84 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 84 I C 2.175 178.101 176.117 -0.318 0.000 1.093 84 I CA 1.268 62.400 61.300 -0.280 0.000 1.355 84 I CB -0.241 37.568 38.000 -0.318 0.000 1.046 84 I HN 0.157 nan 8.210 nan 0.000 0.413 85 L N 0.185 121.254 121.223 -0.257 0.000 2.046 85 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 85 L C 2.518 179.274 176.870 -0.189 0.000 1.077 85 L CA 1.510 56.200 54.840 -0.251 0.000 0.747 85 L CB -0.505 41.493 42.059 -0.102 0.000 0.896 85 L HN 0.280 nan 8.230 nan 0.000 0.432 86 E N -0.294 119.809 120.200 -0.161 0.000 2.072 86 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 86 E C 1.827 178.372 176.600 -0.092 0.000 0.985 86 E CA 0.880 57.211 56.400 -0.116 0.000 0.801 86 E CB -0.099 29.529 29.700 -0.120 0.000 0.750 86 E HN 0.440 nan 8.360 nan 0.000 0.452 87 N N 0.597 119.217 118.700 -0.133 0.000 2.289 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 87 N C 1.475 176.983 175.510 -0.005 0.000 1.016 87 N CA 0.879 53.886 53.050 -0.071 0.000 0.872 87 N CB 0.084 38.428 38.487 -0.237 0.000 0.973 87 N HN 0.184 nan 8.380 nan 0.000 0.433 88 L N -0.330 120.834 121.223 -0.097 0.000 2.693 88 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 88 L C 0.925 177.802 176.870 0.011 0.000 1.127 88 L CA -0.284 54.543 54.840 -0.022 0.000 0.914 88 L CB 0.263 42.150 42.059 -0.288 0.000 1.193 88 L HN -0.016 nan 8.230 nan 0.000 0.502 89 R N 1.089 121.569 120.500 -0.033 0.000 2.585 89 R HA 0.154 4.494 4.340 -0.000 0.000 0.275 89 R C 1.099 177.394 176.300 -0.008 0.000 1.018 89 R CA 1.275 57.358 56.100 -0.029 0.000 1.072 89 R CB 0.365 30.649 30.300 -0.026 0.000 0.953 89 R HN 0.315 nan 8.270 nan 0.000 0.419 90 G N 2.504 111.282 108.800 -0.038 0.000 2.268 90 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 90 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 90 G C 0.438 175.234 174.900 -0.174 0.000 1.010 90 G CA -0.006 45.054 45.100 -0.066 0.000 0.618 90 G HN 0.970 nan 8.290 nan 0.000 0.516 91 G N 1.362 110.002 108.800 -0.267 0.000 2.614 91 G HA2 0.490 4.450 3.960 -0.000 0.000 0.239 91 G HA3 0.490 4.450 3.960 -0.000 0.000 0.239 91 G C -1.517 173.088 174.900 -0.491 0.000 1.240 91 G CA -0.017 44.607 45.100 -0.793 0.000 0.842 91 G HN 0.341 nan 8.290 nan 0.000 0.584 92 P HA 0.032 nan 4.420 nan 0.000 0.261 92 P C -0.176 177.047 177.300 -0.129 0.000 1.203 92 P CA 0.057 63.004 63.100 -0.254 0.000 0.767 92 P CB 0.499 32.057 31.700 -0.236 0.000 0.785 93 N N 0.201 118.864 118.700 -0.062 0.000 2.878 93 N HA -0.171 4.569 4.740 -0.000 0.000 0.247 93 N C -0.241 175.308 175.510 0.066 0.000 1.021 93 N CA 0.889 53.940 53.050 0.003 0.000 0.873 93 N CB -2.011 36.474 38.487 -0.004 0.000 1.128 93 N HN 0.406 nan 8.380 nan 0.000 0.571 94 I N 0.937 121.540 120.570 0.055 0.000 2.365 94 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 94 I C 1.201 177.376 176.117 0.097 0.000 1.004 94 I CA -0.640 60.739 61.300 0.131 0.000 1.311 94 I CB 0.674 38.691 38.000 0.027 0.000 1.401 94 I HN 0.033 nan 8.210 nan 0.000 0.491 95 I N 5.170 125.847 120.570 0.179 0.000 3.205 95 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 95 I C 0.324 176.523 176.117 0.136 0.000 1.266 95 I CA 1.061 62.443 61.300 0.136 0.000 1.378 95 I CB 0.389 38.456 38.000 0.113 0.000 1.347 95 I HN 0.569 nan 8.210 nan 0.000 0.603 96 T N 7.250 121.926 114.554 0.204 0.000 2.864 96 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 96 T C -0.753 174.094 174.700 0.245 0.000 1.011 96 T CA -0.400 61.803 62.100 0.171 0.000 0.975 96 T CB 0.657 69.582 68.868 0.097 0.000 0.962 96 T HN 0.477 nan 8.240 nan 0.000 0.448 97 L N 3.870 125.159 121.223 0.110 0.000 2.360 97 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 97 L C 0.999 177.795 176.870 -0.123 0.000 1.121 97 L CA 0.391 55.145 54.840 -0.145 0.000 0.845 97 L CB 0.360 42.306 42.059 -0.189 0.000 1.143 97 L HN 0.746 nan 8.230 nan 0.000 0.452 98 A N 3.280 125.999 122.820 -0.168 0.000 2.035 98 A HA 0.286 4.606 4.320 -0.000 0.000 0.208 98 A C 0.293 177.838 177.584 -0.065 0.000 1.206 98 A CA 0.585 52.584 52.037 -0.064 0.000 0.773 98 A CB -0.095 18.903 19.000 -0.003 0.000 0.878 98 A HN 0.728 nan 8.150 nan 0.000 0.469 99 D N -2.509 117.805 120.400 -0.143 0.000 2.755 99 D HA 0.480 5.120 4.640 -0.000 0.000 0.277 99 D C -1.902 174.305 176.300 -0.154 0.000 1.261 99 D CA -0.296 53.652 54.000 -0.086 0.000 0.759 99 D CB 0.897 41.732 40.800 0.058 0.000 1.279 99 D HN 0.055 nan 8.370 nan 0.000 0.420 100 I N 1.173 121.692 120.570 -0.086 0.000 2.512 100 I HA 0.551 4.721 4.170 -0.000 0.000 0.287 100 I C -0.379 175.829 176.117 0.151 0.000 1.069 100 I CA -1.018 60.250 61.300 -0.053 0.000 1.056 100 I CB 1.825 39.678 38.000 -0.246 0.000 1.229 100 I HN 0.267 nan 8.210 nan 0.000 0.429 101 V N 2.034 122.108 119.914 0.268 0.000 3.040 101 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 101 V C -0.768 175.503 176.094 0.296 0.000 1.115 101 V CA -0.849 61.640 62.300 0.314 0.000 0.998 101 V CB 2.260 34.200 31.823 0.196 0.000 1.042 101 V HN 0.667 nan 8.190 nan 0.000 0.433 102 K N 0.654 121.146 120.400 0.153 0.000 2.267 102 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 102 K C -1.340 175.249 176.600 -0.018 0.000 0.954 102 K CA -0.758 55.496 56.287 -0.055 0.000 0.824 102 K CB 1.854 34.188 32.500 -0.276 0.000 1.167 102 K HN 0.865 nan 8.250 nan 0.000 0.431 103 D N 2.892 123.264 120.400 -0.046 0.000 2.390 103 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 103 D C -2.113 174.162 176.300 -0.042 0.000 1.144 103 D CA -0.750 53.232 54.000 -0.030 0.000 0.880 103 D CB 0.614 41.393 40.800 -0.035 0.000 1.182 103 D HN 0.132 nan 8.370 nan 0.000 0.451 108 T N 3.503 117.993 114.554 -0.106 0.000 2.870 108 T HA 0.439 4.789 4.350 -0.000 0.000 0.300 108 T C -2.318 172.320 174.700 -0.104 0.000 0.989 108 T CA -1.065 60.982 62.100 -0.088 0.000 1.139 108 T CB 1.453 70.304 68.868 -0.029 0.000 0.920 108 T HN 0.389 nan 8.240 nan 0.000 0.537 109 P HA 0.492 nan 4.420 nan 0.000 0.275 109 P C -1.222 176.140 177.300 0.105 0.000 1.227 109 P CA -0.425 62.661 63.100 -0.023 0.000 0.781 109 P CB 0.627 32.358 31.700 0.051 0.000 0.906 110 A N 3.085 126.003 122.820 0.164 0.000 2.486 110 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 110 A C -1.238 176.392 177.584 0.077 0.000 1.048 110 A CA -0.714 51.390 52.037 0.111 0.000 0.696 110 A CB 0.988 20.026 19.000 0.063 0.000 1.278 110 A HN 0.424 nan 8.150 nan 0.000 0.405 111 L N 1.765 122.999 121.223 0.019 0.000 2.309 111 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 111 L C -0.719 175.956 176.870 -0.325 0.000 1.036 111 L CA -1.028 53.702 54.840 -0.184 0.000 0.806 111 L CB 1.686 43.630 42.059 -0.192 0.000 1.220 111 L HN 0.425 nan 8.230 nan 0.000 0.429 112 V N 2.770 122.385 119.914 -0.499 0.000 2.417 112 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 112 V C -0.482 175.299 176.094 -0.520 0.000 1.024 112 V CA -0.423 61.621 62.300 -0.427 0.000 0.861 112 V CB 1.447 32.986 31.823 -0.473 0.000 0.985 112 V HN 0.390 nan 8.190 nan 0.000 0.436 113 F N 1.609 121.532 119.950 -0.045 0.000 2.561 113 F HA 0.491 5.018 4.527 -0.000 0.000 0.321 113 F C 0.667 176.476 175.800 0.014 0.000 1.065 113 F CA -1.074 56.920 58.000 -0.009 0.000 0.934 113 F CB 1.396 40.392 39.000 -0.006 0.000 1.215 113 F HN 0.672 nan 8.300 nan 0.000 0.471 114 E N 1.022 121.365 120.200 0.238 0.000 2.481 114 E HA -0.093 4.257 4.350 -0.000 0.000 0.263 114 E C -0.492 176.218 176.600 0.183 0.000 0.992 114 E CA -0.281 56.225 56.400 0.177 0.000 0.938 114 E CB 0.450 30.234 29.700 0.140 0.000 0.933 114 E HN 0.517 nan 8.360 nan 0.000 0.453 115 H N 3.211 122.336 119.070 0.091 0.000 2.955 115 H HA 0.165 4.721 4.556 -0.000 0.000 0.290 115 H C -1.082 174.272 175.328 0.044 0.000 1.047 115 H CA -0.272 55.818 56.048 0.072 0.000 1.484 115 H CB 0.336 30.135 29.762 0.062 0.000 1.501 115 H HN 0.315 nan 8.280 nan 0.000 0.521 116 V N 5.465 125.418 119.914 0.064 0.000 2.547 116 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 116 V C 0.375 176.545 176.094 0.127 0.000 1.040 116 V CA -0.946 61.415 62.300 0.102 0.000 0.913 116 V CB 1.572 33.399 31.823 0.007 0.000 0.992 116 V HN 0.808 nan 8.190 nan 0.000 0.449 117 N N 4.369 123.159 118.700 0.150 0.000 2.549 117 N HA 0.065 4.804 4.740 -0.000 0.000 0.267 117 N C 0.014 175.559 175.510 0.059 0.000 1.182 117 N CA -0.298 52.834 53.050 0.137 0.000 1.019 117 N CB 0.033 38.593 38.487 0.122 0.000 1.380 117 N HN 0.745 nan 8.380 nan 0.000 0.505 118 N N 1.494 120.210 118.700 0.027 0.000 2.440 118 N HA -0.026 4.713 4.740 -0.000 0.000 0.265 118 N C -1.025 174.474 175.510 -0.018 0.000 1.239 118 N CA 0.246 53.285 53.050 -0.018 0.000 0.909 118 N CB 0.679 39.141 38.487 -0.042 0.000 1.066 118 N HN 0.156 nan 8.380 nan 0.000 0.474 119 T N 1.706 116.232 114.554 -0.047 0.000 3.337 119 T HA 0.035 4.385 4.350 -0.000 0.000 0.321 119 T C -0.843 173.790 174.700 -0.112 0.000 0.852 119 T CA -0.924 61.134 62.100 -0.070 0.000 1.242 119 T CB 0.205 69.028 68.868 -0.075 0.000 0.979 119 T HN 0.636 nan 8.240 nan 0.000 0.508 120 D N 1.436 121.795 120.400 -0.068 0.000 2.478 120 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 120 D C 0.948 177.201 176.300 -0.079 0.000 1.154 120 D CA -0.463 53.507 54.000 -0.050 0.000 0.874 120 D CB 0.848 41.664 40.800 0.026 0.000 1.198 120 D HN 0.162 nan 8.370 nan 0.000 0.455 121 F N 0.919 120.783 119.950 -0.144 0.000 2.346 121 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 121 F C 2.147 177.764 175.800 -0.305 0.000 1.070 121 F CA 1.087 59.012 58.000 -0.126 0.000 1.407 121 F CB -0.160 38.846 39.000 0.009 0.000 1.072 121 F HN 0.364 nan 8.300 nan 0.000 0.543 122 K N -0.324 119.965 120.400 -0.185 0.000 1.984 122 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 122 K C 1.318 177.612 176.600 -0.510 0.000 1.046 122 K CA 1.496 57.461 56.287 -0.537 0.000 0.934 122 K CB -0.339 31.929 32.500 -0.387 0.000 0.717 122 K HN 0.306 nan 8.250 nan 0.000 0.438 123 Q N 0.608 120.247 119.800 -0.269 0.000 2.283 123 Q HA 0.031 4.371 4.340 -0.000 0.000 0.223 123 Q C 0.618 176.514 176.000 -0.173 0.000 0.918 123 Q CA 0.117 55.810 55.803 -0.183 0.000 0.952 123 Q CB 0.292 28.968 28.738 -0.103 0.000 1.030 123 Q HN 0.158 nan 8.270 nan 0.000 0.452 124 L N -2.199 118.888 121.223 -0.227 0.000 2.195 124 L HA 0.003 4.343 4.340 -0.000 0.000 0.222 124 L C 1.059 177.897 176.870 -0.053 0.000 1.132 124 L CA 0.264 55.001 54.840 -0.172 0.000 1.159 124 L CB -0.163 41.729 42.059 -0.278 0.000 2.382 124 L HN 0.251 nan 8.230 nan 0.000 0.523 125 Y N 0.451 120.816 120.300 0.107 0.000 2.680 125 Y HA 0.108 4.658 4.550 -0.000 0.000 0.303 125 Y C 1.843 177.802 175.900 0.098 0.000 1.166 125 Y CA 0.986 59.201 58.100 0.191 0.000 1.344 125 Y CB -1.408 37.264 38.460 0.354 0.000 1.002 125 Y HN 0.482 nan 8.280 nan 0.000 0.537 126 Q N 1.225 121.130 119.800 0.175 0.000 2.466 126 Q HA -0.017 4.323 4.340 -0.000 0.000 0.210 126 Q C 0.632 176.717 176.000 0.142 0.000 0.961 126 Q CA 1.160 57.065 55.803 0.170 0.000 0.953 126 Q CB 0.050 28.803 28.738 0.026 0.000 1.011 126 Q HN 0.640 nan 8.270 nan 0.000 0.516 127 T N -3.622 111.015 114.554 0.138 0.000 3.326 127 T HA 0.296 4.645 4.350 -0.000 0.000 0.302 127 T C 0.056 174.836 174.700 0.133 0.000 0.908 127 T CA -0.431 61.737 62.100 0.114 0.000 0.933 127 T CB -0.039 68.867 68.868 0.063 0.000 1.194 127 T HN 0.033 nan 8.240 nan 0.000 0.585 128 L N 3.140 124.464 121.223 0.170 0.000 2.418 128 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 128 L C 1.088 178.075 176.870 0.195 0.000 1.143 128 L CA -0.753 54.199 54.840 0.185 0.000 0.809 128 L CB 1.342 43.552 42.059 0.252 0.000 1.124 128 L HN 0.376 nan 8.230 nan 0.000 0.456 129 T N -3.062 111.614 114.554 0.202 0.000 2.899 129 T HA 0.070 4.420 4.350 -0.000 0.000 0.284 129 T C 0.738 175.535 174.700 0.161 0.000 1.004 129 T CA -0.629 61.589 62.100 0.196 0.000 1.043 129 T CB 1.440 70.419 68.868 0.184 0.000 1.013 129 T HN 0.694 nan 8.240 nan 0.000 0.518 130 D N 0.101 120.575 120.400 0.123 0.000 2.170 130 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 130 D C 1.418 177.754 176.300 0.060 0.000 1.004 130 D CA 1.914 55.948 54.000 0.058 0.000 0.860 130 D CB -0.419 40.410 40.800 0.048 0.000 0.931 130 D HN 0.734 nan 8.370 nan 0.000 0.448 131 Y N 0.735 121.031 120.300 -0.007 0.000 2.163 131 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 131 Y C 1.944 177.855 175.900 0.018 0.000 1.136 131 Y CA 1.917 59.997 58.100 -0.034 0.000 1.147 131 Y CB -0.226 38.207 38.460 -0.044 0.000 0.987 131 Y HN -0.063 nan 8.280 nan 0.000 0.509 132 D N 0.506 121.032 120.400 0.211 0.000 2.104 132 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 132 D C 2.345 178.787 176.300 0.237 0.000 0.994 132 D CA 1.975 56.089 54.000 0.190 0.000 0.830 132 D CB -0.418 40.577 40.800 0.324 0.000 0.959 132 D HN 0.444 nan 8.370 nan 0.000 0.452 133 I N 1.033 121.749 120.570 0.244 0.000 2.113 133 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 133 I C 2.573 178.815 176.117 0.209 0.000 1.064 133 I CA 1.382 62.842 61.300 0.267 0.000 1.320 133 I CB -0.341 37.743 38.000 0.140 0.000 1.028 133 I HN -0.011 nan 8.210 nan 0.000 0.406 134 R N 0.087 120.572 120.500 -0.026 0.000 2.103 134 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 134 R C 2.366 178.699 176.300 0.056 0.000 1.142 134 R CA 1.977 57.971 56.100 -0.176 0.000 0.960 134 R CB -0.718 29.172 30.300 -0.685 0.000 0.858 134 R HN 0.317 nan 8.270 nan 0.000 0.439 135 F N 0.494 120.273 119.950 -0.284 0.000 2.113 135 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 135 F C 1.723 177.454 175.800 -0.115 0.000 1.103 135 F CA 1.357 59.161 58.000 -0.327 0.000 1.248 135 F CB -0.196 38.471 39.000 -0.554 0.000 0.999 135 F HN -0.100 nan 8.300 nan 0.000 0.475 136 Y N -0.493 119.920 120.300 0.188 0.000 2.337 136 Y HA -0.132 4.418 4.550 -0.000 0.000 0.293 136 Y C 2.438 178.427 175.900 0.148 0.000 1.123 136 Y CA 0.826 59.019 58.100 0.154 0.000 1.201 136 Y CB -0.714 37.980 38.460 0.390 0.000 1.011 136 Y HN 0.053 nan 8.280 nan 0.000 0.545 137 M N -1.649 118.156 119.600 0.342 0.000 2.117 137 M HA -0.272 4.208 4.480 -0.000 0.000 0.262 137 M C 1.949 178.278 176.300 0.048 0.000 1.065 137 M CA 1.628 57.089 55.300 0.268 0.000 1.114 137 M CB -1.248 31.642 32.600 0.483 0.000 1.361 137 M HN 0.368 nan 8.290 nan 0.000 0.408 138 Y N 1.671 121.841 120.300 -0.215 0.000 2.224 138 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 138 Y C 2.271 177.947 175.900 -0.372 0.000 1.146 138 Y CA 1.546 59.317 58.100 -0.547 0.000 1.182 138 Y CB 0.062 38.173 38.460 -0.583 0.000 0.983 138 Y HN 0.217 nan 8.280 nan 0.000 0.524 139 E N 0.246 120.323 120.200 -0.205 0.000 2.072 139 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 139 E C 2.334 178.860 176.600 -0.122 0.000 0.985 139 E CA 1.510 57.803 56.400 -0.178 0.000 0.801 139 E CB -0.492 29.135 29.700 -0.122 0.000 0.750 139 E HN 0.579 nan 8.360 nan 0.000 0.452 140 I N 0.782 121.318 120.570 -0.056 0.000 2.226 140 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 140 I C 2.391 178.421 176.117 -0.145 0.000 1.100 140 I CA 0.910 62.172 61.300 -0.064 0.000 1.374 140 I CB -0.340 37.650 38.000 -0.017 0.000 1.057 140 I HN 0.031 nan 8.210 nan 0.000 0.413 141 L N 0.477 121.566 121.223 -0.222 0.000 2.201 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 141 L C 2.565 179.242 176.870 -0.322 0.000 1.105 141 L CA 1.182 55.849 54.840 -0.287 0.000 0.775 141 L CB -0.485 41.324 42.059 -0.417 0.000 0.913 141 L HN 0.185 nan 8.230 nan 0.000 0.440 142 K N 0.028 120.212 120.400 -0.360 0.000 2.097 142 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 142 K C 2.208 178.734 176.600 -0.124 0.000 1.050 142 K CA 1.386 57.511 56.287 -0.270 0.000 0.938 142 K CB -0.167 32.183 32.500 -0.250 0.000 0.718 142 K HN 0.289 nan 8.250 nan 0.000 0.442 143 A N 1.295 124.059 122.820 -0.093 0.000 1.929 143 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 143 A C 2.121 179.707 177.584 0.005 0.000 1.176 143 A CA 0.884 52.929 52.037 0.013 0.000 0.628 143 A CB -0.390 18.635 19.000 0.041 0.000 0.816 143 A HN 0.112 nan 8.150 nan 0.000 0.444 144 L N -0.797 120.341 121.223 -0.142 0.000 2.072 144 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 144 L C 2.349 178.935 176.870 -0.473 0.000 1.079 144 L CA 1.666 56.292 54.840 -0.356 0.000 0.752 144 L CB -0.493 41.354 42.059 -0.353 0.000 0.906 144 L HN 0.398 nan 8.230 nan 0.000 0.436 145 D N -0.821 119.443 120.400 -0.227 0.000 2.178 145 D HA -0.259 4.381 4.640 -0.000 0.000 0.201 145 D C 2.009 178.240 176.300 -0.114 0.000 0.980 145 D CA 1.032 54.969 54.000 -0.105 0.000 0.842 145 D CB 0.024 40.806 40.800 -0.029 0.000 0.948 145 D HN 0.251 nan 8.370 nan 0.000 0.472 146 Y N 0.979 121.170 120.300 -0.182 0.000 2.089 146 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 146 Y C 2.659 178.453 175.900 -0.176 0.000 1.139 146 Y CA 2.069 60.074 58.100 -0.158 0.000 1.123 146 Y CB -0.968 37.430 38.460 -0.103 0.000 0.980 146 Y HN 0.345 nan 8.280 nan 0.000 0.493 147 C N -0.474 118.722 119.300 -0.174 0.000 2.440 147 C HA -0.144 4.315 4.460 -0.000 0.000 0.278 147 C C 2.515 177.417 174.990 -0.146 0.000 1.295 147 C CA 1.158 60.068 59.018 -0.179 0.000 1.738 147 C CB -1.667 26.161 27.740 0.146 0.000 1.987 147 C HN 0.574 nan 8.230 nan 0.000 0.492 148 H N 2.491 121.391 119.070 -0.282 0.000 2.319 148 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 148 H C 2.726 177.415 175.328 -1.064 0.000 1.092 148 H CA 2.502 58.180 56.048 -0.618 0.000 1.302 148 H CB -0.837 28.607 29.762 -0.531 0.000 1.373 148 H HN 0.766 nan 8.280 nan 0.000 0.497 149 S N -0.197 114.778 115.700 -1.208 0.000 2.442 149 S HA -0.085 4.385 4.470 -0.000 0.000 0.236 149 S C 1.703 175.863 174.600 -0.733 0.000 1.007 149 S CA 0.847 58.037 58.200 -1.683 0.000 0.965 149 S CB -0.092 62.477 63.200 -1.052 0.000 0.773 149 S HN 0.186 nan 8.310 nan 0.000 0.504 150 M N 0.977 120.257 119.600 -0.532 0.000 2.493 150 M HA 0.283 4.763 4.480 -0.000 0.000 0.244 150 M C 1.424 177.751 176.300 0.045 0.000 1.182 150 M CA 0.633 55.772 55.300 -0.268 0.000 0.981 150 M CB -0.581 31.776 32.600 -0.405 0.000 1.551 150 M HN 0.640 nan 8.290 nan 0.000 0.476 151 G N 1.957 110.798 108.800 0.068 0.000 2.143 151 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 151 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 151 G C 0.003 175.130 174.900 0.379 0.000 0.991 151 G CA -0.061 45.242 45.100 0.338 0.000 0.689 151 G HN 0.493 nan 8.290 nan 0.000 0.522 152 I N 0.285 121.039 120.570 0.307 0.000 2.465 152 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 152 I C 0.428 176.792 176.117 0.412 0.000 1.014 152 I CA -1.003 60.408 61.300 0.185 0.000 1.093 152 I CB 1.776 39.760 38.000 -0.027 0.000 1.267 152 I HN 0.022 nan 8.210 nan 0.000 0.431 153 M N 5.430 125.189 119.600 0.265 0.000 2.080 153 M HA 0.336 4.816 4.480 -0.000 0.000 0.350 153 M C -0.167 176.275 176.300 0.237 0.000 1.173 153 M CA -0.527 54.947 55.300 0.290 0.000 1.052 153 M CB 0.625 33.272 32.600 0.079 0.000 1.577 153 M HN 0.451 nan 8.290 nan 0.000 0.455 154 H N 4.184 123.364 119.070 0.183 0.000 2.886 154 H HA 0.182 4.738 4.556 -0.000 0.000 0.329 154 H C -0.086 175.209 175.328 -0.055 0.000 1.044 154 H CA 1.028 57.031 56.048 -0.075 0.000 1.456 154 H CB 0.787 30.296 29.762 -0.420 0.000 1.464 154 H HN 0.698 nan 8.280 nan 0.000 0.573 155 R N 2.846 123.319 120.500 -0.045 0.000 2.577 155 R HA 0.056 4.396 4.340 -0.000 0.000 0.344 155 R C -0.348 175.970 176.300 0.031 0.000 1.037 155 R CA -0.026 56.088 56.100 0.023 0.000 1.102 155 R CB 0.704 30.999 30.300 -0.008 0.000 1.313 155 R HN 0.402 nan 8.270 nan 0.000 0.561 156 D N 0.791 121.264 120.400 0.121 0.000 2.945 156 D HA 0.083 4.723 4.640 -0.000 0.000 0.369 156 D C -0.880 175.457 176.300 0.060 0.000 1.294 156 D CA -0.192 53.840 54.000 0.052 0.000 0.778 156 D CB 0.779 41.551 40.800 -0.046 0.000 1.188 156 D HN -0.211 nan 8.370 nan 0.000 0.479 157 V N 2.885 122.763 119.914 -0.060 0.000 2.470 157 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 157 V C 0.410 176.267 176.094 -0.395 0.000 1.040 157 V CA 0.286 62.408 62.300 -0.297 0.000 1.008 157 V CB 0.454 32.130 31.823 -0.246 0.000 0.990 157 V HN 0.367 nan 8.190 nan 0.000 0.477 158 K N 3.896 124.014 120.400 -0.469 0.000 2.685 158 K HA 0.424 4.744 4.320 -0.000 0.000 0.290 158 K C -2.997 173.385 176.600 -0.364 0.000 1.018 158 K CA -1.475 54.365 56.287 -0.744 0.000 0.860 158 K CB 1.242 33.117 32.500 -1.042 0.000 1.498 158 K HN 0.074 nan 8.250 nan 0.000 0.390 159 P HA -0.174 nan 4.420 nan 0.000 0.216 159 P C 0.684 177.962 177.300 -0.037 0.000 1.153 159 P CA 1.504 64.579 63.100 -0.042 0.000 0.858 159 P CB -0.106 31.623 31.700 0.049 0.000 0.789 160 H N -1.985 117.040 119.070 -0.075 0.000 2.518 160 H HA -0.027 4.529 4.556 -0.000 0.000 0.289 160 H C 0.702 175.973 175.328 -0.095 0.000 1.051 160 H CA 0.599 56.604 56.048 -0.072 0.000 1.280 160 H CB -0.165 29.553 29.762 -0.074 0.000 1.380 160 H HN 0.077 nan 8.280 nan 0.000 0.566 161 N N 0.029 118.721 118.700 -0.014 0.000 2.238 161 N HA 0.086 4.826 4.740 -0.000 0.000 0.222 161 N C -1.117 174.330 175.510 -0.105 0.000 1.133 161 N CA 0.135 53.136 53.050 -0.083 0.000 0.854 161 N CB 1.413 39.824 38.487 -0.126 0.000 1.041 161 N HN -0.045 nan 8.380 nan 0.000 0.510 162 V N 2.071 121.963 119.914 -0.038 0.000 2.349 162 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 162 V C -0.224 175.854 176.094 -0.027 0.000 1.014 162 V CA -0.625 61.673 62.300 -0.003 0.000 0.826 162 V CB 1.526 33.437 31.823 0.147 0.000 1.009 162 V HN 0.063 nan 8.190 nan 0.000 0.431 163 M N 6.018 125.583 119.600 -0.059 0.000 2.146 163 M HA 0.541 5.021 4.480 -0.000 0.000 0.357 163 M C -0.500 175.722 176.300 -0.130 0.000 1.261 163 M CA -0.002 55.247 55.300 -0.084 0.000 1.106 163 M CB 1.002 33.565 32.600 -0.062 0.000 1.612 163 M HN 0.394 nan 8.290 nan 0.000 0.470 164 I N 2.074 122.522 120.570 -0.202 0.000 2.433 164 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 164 I C -0.069 175.987 176.117 -0.102 0.000 1.001 164 I CA -0.639 60.500 61.300 -0.269 0.000 1.119 164 I CB 2.036 39.650 38.000 -0.643 0.000 1.289 164 I HN 0.491 nan 8.210 nan 0.000 0.438 165 D N 4.669 125.077 120.400 0.013 0.000 2.518 165 D HA 0.075 4.715 4.640 -0.000 0.000 0.230 165 D C 0.933 177.348 176.300 0.192 0.000 1.138 165 D CA -0.114 53.953 54.000 0.113 0.000 0.964 165 D CB 0.340 41.227 40.800 0.145 0.000 1.011 165 D HN 0.475 nan 8.370 nan 0.000 0.517 166 H N 2.394 121.482 119.070 0.029 0.000 2.457 166 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 166 H C 1.564 176.933 175.328 0.069 0.000 1.064 166 H CA 1.745 57.835 56.048 0.070 0.000 1.330 166 H CB 0.401 30.169 29.762 0.010 0.000 1.395 166 H HN 0.515 nan 8.280 nan 0.000 0.541 167 E N -0.654 119.544 120.200 -0.003 0.000 2.077 167 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 167 E C 0.819 177.259 176.600 -0.266 0.000 0.989 167 E CA 1.298 57.592 56.400 -0.176 0.000 0.800 167 E CB 0.007 29.616 29.700 -0.151 0.000 0.746 167 E HN 0.695 nan 8.360 nan 0.000 0.452 168 H N -0.733 118.344 119.070 0.011 0.000 2.549 168 H HA 0.290 4.846 4.556 -0.000 0.000 0.279 168 H C -0.295 175.080 175.328 0.080 0.000 1.018 168 H CA -0.106 55.960 56.048 0.030 0.000 1.175 168 H CB 0.603 30.391 29.762 0.044 0.000 1.485 168 H HN 0.011 nan 8.280 nan 0.000 0.543 169 R N 0.482 121.104 120.500 0.204 0.000 3.416 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.263 169 R C -0.243 176.338 176.300 0.468 0.000 1.053 169 R CA 0.461 56.758 56.100 0.328 0.000 0.705 169 R CB -1.836 28.507 30.300 0.072 0.000 1.124 169 R HN 0.428 nan 8.270 nan 0.000 0.444 170 K N 0.739 121.364 120.400 0.375 0.000 2.208 170 K HA 0.690 5.010 4.320 -0.000 0.000 0.247 170 K C -0.725 176.003 176.600 0.212 0.000 0.953 170 K CA -0.744 55.702 56.287 0.265 0.000 0.837 170 K CB 1.476 34.078 32.500 0.170 0.000 1.131 170 K HN 0.142 nan 8.250 nan 0.000 0.431 171 L N 2.071 123.382 121.223 0.145 0.000 2.472 171 L HA 0.573 4.913 4.340 -0.000 0.000 0.260 171 L C -1.716 175.182 176.870 0.046 0.000 0.963 171 L CA -0.709 54.172 54.840 0.069 0.000 0.829 171 L CB 1.890 44.015 42.059 0.110 0.000 1.348 171 L HN 0.586 nan 8.230 nan 0.000 0.408 172 R N 3.670 124.183 120.500 0.021 0.000 2.574 172 R HA 0.488 4.827 4.340 -0.000 0.000 0.288 172 R C -1.508 174.812 176.300 0.034 0.000 1.004 172 R CA -0.816 55.308 56.100 0.040 0.000 0.895 172 R CB 2.006 32.328 30.300 0.036 0.000 1.191 172 R HN 0.573 nan 8.270 nan 0.000 0.444 173 L N 5.326 126.597 121.223 0.080 0.000 2.281 173 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 173 L C -0.301 176.645 176.870 0.126 0.000 1.074 173 L CA -0.235 54.616 54.840 0.017 0.000 0.817 173 L CB 0.139 42.201 42.059 0.005 0.000 1.168 173 L HN 0.628 nan 8.230 nan 0.000 0.434 174 I N 0.916 121.456 120.570 -0.050 0.000 3.170 174 I HA 0.670 4.839 4.170 -0.000 0.000 0.312 174 I C -0.341 175.680 176.117 -0.159 0.000 1.085 174 I CA -0.743 60.550 61.300 -0.012 0.000 0.999 174 I CB 1.359 39.304 38.000 -0.092 0.000 1.233 174 I HN 0.548 nan 8.210 nan 0.000 0.467 175 D N 1.587 121.935 120.400 -0.087 0.000 3.241 175 D HA -0.189 4.451 4.640 -0.000 0.000 0.248 175 D C -1.069 175.081 176.300 -0.249 0.000 1.093 175 D CA 0.665 54.597 54.000 -0.112 0.000 0.940 175 D CB -0.438 40.288 40.800 -0.125 0.000 0.980 175 D HN 0.724 nan 8.370 nan 0.000 0.421 176 W N 0.537 121.767 121.300 -0.117 0.000 3.364 176 W HA 0.431 5.091 4.660 -0.000 0.000 0.397 176 W C 2.079 178.479 176.519 -0.198 0.000 1.107 176 W CA 0.149 57.358 57.345 -0.227 0.000 1.892 176 W CB 0.187 29.579 29.460 -0.114 0.000 1.027 176 W HN 0.399 nan 8.180 nan 0.000 0.761 177 G N -0.191 108.594 108.800 -0.024 0.000 2.650 177 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 177 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 177 G C 1.139 176.008 174.900 -0.052 0.000 1.136 177 G CA 0.617 45.710 45.100 -0.012 0.000 0.789 177 G HN 0.151 nan 8.290 nan 0.000 0.536 178 L N 0.479 121.626 121.223 -0.126 0.000 2.664 178 L HA 0.492 4.832 4.340 -0.000 0.000 0.233 178 L C 1.689 178.504 176.870 -0.092 0.000 1.113 178 L CA -0.584 54.197 54.840 -0.097 0.000 0.896 178 L CB 0.025 42.019 42.059 -0.108 0.000 1.163 178 L HN 0.146 nan 8.230 nan 0.000 0.497 179 A N -0.176 122.571 122.820 -0.122 0.000 2.483 179 A HA 0.384 4.704 4.320 -0.000 0.000 0.238 179 A C 0.341 177.897 177.584 -0.047 0.000 1.070 179 A CA 0.252 52.254 52.037 -0.058 0.000 0.770 179 A CB 0.215 19.273 19.000 0.098 0.000 1.008 179 A HN 0.170 nan 8.150 nan 0.000 0.497 180 E N 0.019 120.197 120.200 -0.037 0.000 2.408 180 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 180 E C -1.487 175.106 176.600 -0.012 0.000 0.935 180 E CA -0.426 56.002 56.400 0.046 0.000 0.775 180 E CB 1.427 31.219 29.700 0.154 0.000 1.277 180 E HN 0.451 nan 8.360 nan 0.000 0.455 181 F N 1.216 121.292 119.950 0.210 0.000 2.399 181 F HA 0.160 4.687 4.527 -0.000 0.000 0.342 181 F C 0.513 176.299 175.800 -0.023 0.000 1.106 181 F CA -0.384 57.689 58.000 0.123 0.000 1.196 181 F CB 0.313 39.423 39.000 0.184 0.000 1.163 181 F HN 0.307 nan 8.300 nan 0.000 0.547 182 Y N 3.004 123.254 120.300 -0.085 0.000 2.336 182 Y HA 0.345 4.895 4.550 -0.000 0.000 0.335 182 Y C -0.886 174.797 175.900 -0.363 0.000 1.046 182 Y CA -0.689 57.274 58.100 -0.228 0.000 1.198 182 Y CB 0.033 38.167 38.460 -0.542 0.000 1.182 182 Y HN 0.546 nan 8.280 nan 0.000 0.502 183 H N 6.713 125.316 119.070 -0.778 0.000 2.744 183 H HA 0.312 4.868 4.556 -0.000 0.000 0.339 183 H C -2.532 172.227 175.328 -0.948 0.000 1.004 183 H CA -2.302 53.292 56.048 -0.756 0.000 1.257 183 H CB 1.323 30.798 29.762 -0.478 0.000 1.552 183 H HN 0.519 nan 8.280 nan 0.000 0.522 184 P HA -0.030 nan 4.420 nan 0.000 0.260 184 P C 0.944 178.135 177.300 -0.180 0.000 1.185 184 P CA 1.287 64.221 63.100 -0.277 0.000 0.763 184 P CB 0.814 32.491 31.700 -0.039 0.000 0.776 185 G N 2.305 111.037 108.800 -0.114 0.000 2.279 185 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 185 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 185 G C 0.267 175.048 174.900 -0.198 0.000 1.015 185 G CA 0.006 45.037 45.100 -0.115 0.000 0.621 185 G HN 0.685 nan 8.290 nan 0.000 0.506 186 Q N 1.484 121.105 119.800 -0.298 0.000 2.361 186 Q HA 0.418 4.758 4.340 -0.000 0.000 0.276 186 Q C -0.266 175.388 176.000 -0.576 0.000 1.022 186 Q CA 0.432 55.949 55.803 -0.477 0.000 0.898 186 Q CB 0.218 28.563 28.738 -0.655 0.000 1.246 186 Q HN 0.556 nan 8.270 nan 0.000 0.410 187 E N 3.135 122.997 120.200 -0.564 0.000 2.133 187 E HA 0.214 4.564 4.350 -0.000 0.000 0.274 187 E C -1.316 174.960 176.600 -0.539 0.000 0.930 187 E CA -0.383 55.736 56.400 -0.468 0.000 0.770 187 E CB 0.974 30.495 29.700 -0.299 0.000 1.104 187 E HN 0.474 nan 8.360 nan 0.000 0.403 188 Y N 0.970 121.059 120.300 -0.351 0.000 2.519 188 Y HA 0.169 4.719 4.550 -0.000 0.000 0.324 188 Y C 0.769 176.620 175.900 -0.082 0.000 1.214 188 Y CA -1.043 56.897 58.100 -0.266 0.000 1.260 188 Y CB 0.750 38.892 38.460 -0.531 0.000 1.311 188 Y HN 0.426 nan 8.280 nan 0.000 0.505 189 N N 0.367 119.196 118.700 0.214 0.000 2.483 189 N HA 0.032 4.772 4.740 -0.000 0.000 0.264 189 N C 0.468 176.147 175.510 0.282 0.000 1.197 189 N CA -0.009 53.153 53.050 0.187 0.000 0.927 189 N CB 1.207 39.787 38.487 0.154 0.000 1.065 189 N HN 0.567 nan 8.380 nan 0.000 0.461 190 V N 1.692 121.731 119.914 0.209 0.000 3.573 190 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 190 V C 1.011 177.158 176.094 0.089 0.000 1.221 190 V CA 0.670 63.079 62.300 0.181 0.000 1.163 190 V CB -0.539 31.359 31.823 0.126 0.000 0.847 190 V HN 0.500 nan 8.190 nan 0.000 0.468 191 R N 0.867 121.422 120.500 0.093 0.000 4.518 191 R HA 0.357 4.697 4.340 -0.000 0.000 0.243 191 R C 0.726 177.059 176.300 0.055 0.000 1.720 191 R CA 0.349 56.486 56.100 0.062 0.000 1.526 191 R CB 0.765 31.102 30.300 0.062 0.000 1.425 191 R HN 0.671 nan 8.270 nan 0.000 0.787 192 V N -2.358 117.579 119.914 0.038 0.000 3.149 192 V HA 0.425 4.544 4.120 -0.000 0.000 0.217 192 V C 1.235 177.333 176.094 0.006 0.000 1.152 192 V CA 0.058 62.374 62.300 0.028 0.000 1.286 192 V CB -0.904 30.940 31.823 0.035 0.000 1.179 192 V HN 0.256 nan 8.190 nan 0.000 0.509 193 A N 0.965 123.783 122.820 -0.003 0.000 2.275 193 A HA 0.456 4.776 4.320 -0.000 0.000 0.276 193 A C 0.788 178.392 177.584 0.035 0.000 1.232 193 A CA 0.559 52.607 52.037 0.019 0.000 0.814 193 A CB -0.536 18.496 19.000 0.053 0.000 1.145 193 A HN 0.642 nan 8.150 nan 0.000 0.508 194 S N -0.848 114.892 115.700 0.067 0.000 2.592 194 S HA 0.206 4.676 4.470 -0.000 0.000 0.271 194 S C 1.541 176.202 174.600 0.102 0.000 1.326 194 S CA -0.336 57.910 58.200 0.077 0.000 1.024 194 S CB 0.990 64.263 63.200 0.122 0.000 0.921 194 S HN 0.686 nan 8.310 nan 0.000 0.527 195 R N 0.828 121.285 120.500 -0.071 0.000 2.094 195 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 195 R C 1.002 177.275 176.300 -0.045 0.000 1.137 195 R CA 1.960 57.971 56.100 -0.147 0.000 0.943 195 R CB -0.464 29.616 30.300 -0.367 0.000 0.850 195 R HN 0.744 nan 8.270 nan 0.000 0.433 196 Y N -1.072 119.298 120.300 0.116 0.000 2.639 196 Y HA -0.059 4.491 4.550 -0.000 0.000 0.297 196 Y C 1.115 176.862 175.900 -0.254 0.000 1.151 196 Y CA 0.547 58.596 58.100 -0.086 0.000 1.335 196 Y CB -0.094 38.227 38.460 -0.233 0.000 0.994 196 Y HN 0.088 nan 8.280 nan 0.000 0.548 197 F N -0.975 119.122 119.950 0.246 0.000 2.706 197 F HA 0.241 4.767 4.527 -0.000 0.000 0.313 197 F C 0.774 176.728 175.800 0.257 0.000 1.096 197 F CA -0.787 57.366 58.000 0.254 0.000 1.219 197 F CB 0.186 39.274 39.000 0.146 0.000 1.051 197 F HN -0.382 nan 8.300 nan 0.000 0.568 198 K N 1.632 122.190 120.400 0.263 0.000 2.472 198 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 198 K C 0.791 177.331 176.600 -0.099 0.000 1.028 198 K CA -0.019 56.309 56.287 0.069 0.000 1.045 198 K CB 0.323 32.823 32.500 0.001 0.000 0.902 198 K HN 0.199 nan 8.250 nan 0.000 0.478 199 G N 3.630 112.222 108.800 -0.346 0.000 2.539 199 G HA2 0.097 4.057 3.960 -0.000 0.000 0.258 199 G HA3 0.097 4.057 3.960 -0.000 0.000 0.258 199 G C -1.738 172.683 174.900 -0.798 0.000 1.202 199 G CA -1.388 43.093 45.100 -1.033 0.000 0.851 199 G HN 0.371 nan 8.290 nan 0.000 0.556 200 P HA -0.164 nan 4.420 nan 0.000 0.216 200 P C 1.891 179.041 177.300 -0.251 0.000 1.150 200 P CA 1.545 64.317 63.100 -0.546 0.000 0.843 200 P CB 0.180 31.567 31.700 -0.522 0.000 0.787 201 E N 0.171 120.246 120.200 -0.209 0.000 2.209 201 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 201 E C 1.856 178.445 176.600 -0.019 0.000 0.993 201 E CA 1.240 57.633 56.400 -0.010 0.000 0.819 201 E CB -1.276 28.402 29.700 -0.038 0.000 0.745 201 E HN 0.306 nan 8.360 nan 0.000 0.477 202 L N 0.235 121.370 121.223 -0.147 0.000 2.127 202 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 202 L C 2.789 179.620 176.870 -0.065 0.000 1.080 202 L CA 0.541 55.320 54.840 -0.101 0.000 0.768 202 L CB -0.378 41.583 42.059 -0.164 0.000 0.924 202 L HN 0.049 nan 8.230 nan 0.000 0.444 203 L N -0.006 121.149 121.223 -0.114 0.000 2.141 203 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 203 L C 2.116 178.941 176.870 -0.076 0.000 1.094 203 L CA 0.830 55.617 54.840 -0.089 0.000 0.763 203 L CB -0.472 41.509 42.059 -0.131 0.000 0.908 203 L HN 0.257 nan 8.230 nan 0.000 0.437 204 V N -4.602 115.252 119.914 -0.101 0.000 3.514 204 V HA 0.160 4.280 4.120 -0.000 0.000 0.301 204 V C 0.401 176.507 176.094 0.020 0.000 1.346 204 V CA -0.204 62.045 62.300 -0.085 0.000 1.156 204 V CB -0.402 31.331 31.823 -0.149 0.000 1.029 204 V HN 0.451 nan 8.190 nan 0.000 0.428 205 D N 0.835 121.259 120.400 0.039 0.000 2.828 205 D HA -0.283 4.357 4.640 -0.000 0.000 0.241 205 D C -0.760 175.600 176.300 0.100 0.000 1.142 205 D CA 0.815 54.854 54.000 0.066 0.000 0.755 205 D CB -1.484 39.348 40.800 0.054 0.000 1.014 205 D HN 0.868 nan 8.370 nan 0.000 0.420 206 Y N 1.037 121.337 120.300 0.000 0.000 2.402 206 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 206 Y C 1.301 177.239 175.900 0.063 0.000 0.960 206 Y CA -0.458 57.635 58.100 -0.011 0.000 1.228 206 Y CB 0.950 39.363 38.460 -0.079 0.000 1.120 206 Y HN 0.061 nan 8.280 nan 0.000 0.491 207 Q N 4.132 123.727 119.800 -0.343 0.000 2.398 207 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 207 Q C 0.776 176.564 176.000 -0.354 0.000 0.932 207 Q CA 0.466 56.149 55.803 -0.201 0.000 0.916 207 Q CB 0.405 29.028 28.738 -0.191 0.000 1.024 207 Q HN 0.741 nan 8.270 nan 0.000 0.504 208 M N 1.980 121.224 119.600 -0.593 0.000 3.607 208 M HA 0.125 4.605 4.480 -0.000 0.000 0.206 208 M C -0.898 175.423 176.300 0.035 0.000 1.314 208 M CA -0.434 54.696 55.300 -0.283 0.000 1.526 208 M CB 0.077 32.521 32.600 -0.260 0.000 1.101 208 M HN 0.057 nan 8.290 nan 0.000 0.539 209 Y N -1.451 118.895 120.300 0.076 0.000 2.356 209 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 209 Y C -0.100 175.787 175.900 -0.021 0.000 1.343 209 Y CA -0.807 57.255 58.100 -0.062 0.000 1.570 209 Y CB 0.211 38.583 38.460 -0.146 0.000 1.558 209 Y HN 0.465 nan 8.280 nan 0.000 0.557 210 D N -2.965 117.519 120.400 0.141 0.000 3.703 210 D HA 0.154 4.794 4.640 -0.000 0.000 0.315 210 D C 0.277 176.407 176.300 -0.284 0.000 1.464 210 D CA -0.671 53.160 54.000 -0.281 0.000 0.982 210 D CB 0.001 40.407 40.800 -0.657 0.000 1.391 210 D HN 0.399 nan 8.370 nan 0.000 0.625 211 Y N 0.397 120.492 120.300 -0.342 0.000 2.352 211 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 211 Y C 2.710 178.458 175.900 -0.252 0.000 1.136 211 Y CA 1.147 58.945 58.100 -0.504 0.000 1.227 211 Y CB -0.519 37.329 38.460 -1.020 0.000 0.991 211 Y HN 0.361 nan 8.280 nan 0.000 0.545 212 S N 0.538 116.255 115.700 0.028 0.000 2.402 212 S HA -0.271 4.198 4.470 -0.000 0.000 0.233 212 S C 1.965 176.624 174.600 0.099 0.000 1.030 212 S CA 1.312 59.571 58.200 0.099 0.000 1.003 212 S CB -0.966 62.322 63.200 0.145 0.000 0.813 212 S HN 0.406 nan 8.310 nan 0.000 0.477 213 L N 2.756 123.993 121.223 0.024 0.000 2.064 213 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 213 L C 1.704 178.627 176.870 0.088 0.000 1.077 213 L CA 2.182 57.002 54.840 -0.034 0.000 0.766 213 L CB -1.227 40.703 42.059 -0.215 0.000 0.890 213 L HN 0.195 nan 8.230 nan 0.000 0.435 214 D N -1.245 119.235 120.400 0.132 0.000 2.178 214 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 214 D C 2.171 178.558 176.300 0.144 0.000 0.974 214 D CA 1.161 55.260 54.000 0.165 0.000 0.841 214 D CB -0.026 40.942 40.800 0.279 0.000 0.953 214 D HN 0.367 nan 8.370 nan 0.000 0.478 215 M N -0.816 118.881 119.600 0.162 0.000 2.349 215 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 215 M C 2.097 178.429 176.300 0.053 0.000 1.076 215 M CA 0.465 55.820 55.300 0.091 0.000 1.126 215 M CB -0.971 31.688 32.600 0.099 0.000 1.392 215 M HN 0.272 nan 8.290 nan 0.000 0.440 216 W N 1.858 123.136 121.300 -0.037 0.000 2.333 216 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 216 W C 1.990 178.504 176.519 -0.008 0.000 1.215 216 W CA 1.988 59.303 57.345 -0.051 0.000 1.278 216 W CB -0.433 28.990 29.460 -0.061 0.000 1.154 216 W HN 0.219 nan 8.180 nan 0.000 0.486 217 S N 1.479 117.314 115.700 0.225 0.000 2.353 217 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 217 S C 1.746 176.380 174.600 0.055 0.000 1.035 217 S CA 1.687 60.025 58.200 0.230 0.000 1.025 217 S CB -1.101 62.224 63.200 0.207 0.000 0.902 217 S HN 0.255 nan 8.310 nan 0.000 0.440 218 L N 2.124 123.323 121.223 -0.040 0.000 1.997 218 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 218 L C 2.400 179.116 176.870 -0.256 0.000 1.074 218 L CA 2.210 56.975 54.840 -0.126 0.000 0.763 218 L CB -1.433 40.569 42.059 -0.096 0.000 0.890 218 L HN 0.347 nan 8.230 nan 0.000 0.434 219 G N -1.401 107.180 108.800 -0.366 0.000 2.513 219 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 219 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 219 G C 1.604 176.146 174.900 -0.596 0.000 1.160 219 G CA 1.211 45.966 45.100 -0.575 0.000 0.767 219 G HN 0.578 nan 8.290 nan 0.000 0.571 220 C N 0.211 119.214 119.300 -0.496 0.000 2.422 220 C HA 0.082 4.542 4.460 -0.000 0.000 0.279 220 C C 2.951 177.740 174.990 -0.336 0.000 1.305 220 C CA 0.974 59.738 59.018 -0.423 0.000 1.757 220 C CB -0.873 26.675 27.740 -0.320 0.000 1.962 220 C HN 0.469 nan 8.230 nan 0.000 0.499 221 M N -0.232 119.256 119.600 -0.187 0.000 2.098 221 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 221 M C 2.261 178.274 176.300 -0.478 0.000 1.072 221 M CA 1.404 56.562 55.300 -0.238 0.000 1.133 221 M CB -0.585 31.875 32.600 -0.233 0.000 1.344 221 M HN 0.309 nan 8.290 nan 0.000 0.414 222 L N 0.874 121.807 121.223 -0.483 0.000 2.081 222 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 222 L C 2.436 178.868 176.870 -0.729 0.000 1.080 222 L CA 2.216 56.726 54.840 -0.549 0.000 0.754 222 L CB -0.776 40.962 42.059 -0.535 0.000 0.893 222 L HN 0.240 nan 8.230 nan 0.000 0.433 223 A N -0.870 121.448 122.820 -0.838 0.000 1.858 223 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 223 A C 2.497 179.608 177.584 -0.789 0.000 1.190 223 A CA 2.217 53.599 52.037 -1.093 0.000 0.617 223 A CB -1.299 16.758 19.000 -1.572 0.000 0.827 223 A HN 0.661 nan 8.150 nan 0.000 0.443 224 S N -0.839 114.521 115.700 -0.567 0.000 2.447 224 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 224 S C 1.972 176.319 174.600 -0.420 0.000 1.006 224 S CA 1.595 59.609 58.200 -0.310 0.000 0.957 224 S CB -0.492 62.580 63.200 -0.214 0.000 0.773 224 S HN 0.492 nan 8.310 nan 0.000 0.507 225 M N 1.134 120.357 119.600 -0.628 0.000 2.193 225 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 225 M C 2.365 178.410 176.300 -0.424 0.000 1.071 225 M CA 1.461 56.368 55.300 -0.656 0.000 1.140 225 M CB -0.420 31.765 32.600 -0.691 0.000 1.369 225 M HN 0.546 nan 8.290 nan 0.000 0.423 226 I N -3.091 117.156 120.570 -0.539 0.000 2.584 226 I HA -0.087 4.083 4.170 -0.000 0.000 0.255 226 I C 1.270 177.109 176.117 -0.463 0.000 1.145 226 I CA 1.210 62.179 61.300 -0.552 0.000 1.462 226 I CB -0.397 37.150 38.000 -0.756 0.000 1.102 226 I HN 0.017 nan 8.210 nan 0.000 0.433 227 F N 1.904 121.692 119.950 -0.269 0.000 2.797 227 F HA 0.301 4.828 4.527 -0.000 0.000 0.302 227 F C 1.095 176.846 175.800 -0.082 0.000 1.130 227 F CA -0.481 57.417 58.000 -0.171 0.000 1.387 227 F CB -0.822 38.119 39.000 -0.099 0.000 1.107 227 F HN 0.124 nan 8.300 nan 0.000 0.577 228 R N 1.844 122.372 120.500 0.047 0.000 2.884 228 R HA -0.257 4.083 4.340 -0.000 0.000 0.251 228 R C -0.356 176.040 176.300 0.159 0.000 0.870 228 R CA 0.550 56.709 56.100 0.099 0.000 0.647 228 R CB -1.264 29.125 30.300 0.148 0.000 1.415 228 R HN 0.367 nan 8.270 nan 0.000 0.513 229 K N 2.232 122.711 120.400 0.131 0.000 2.865 229 K HA 0.084 4.404 4.320 -0.000 0.000 0.215 229 K C -1.065 175.581 176.600 0.077 0.000 1.120 229 K CA -0.526 55.839 56.287 0.129 0.000 1.037 229 K CB 0.805 33.417 32.500 0.187 0.000 1.233 229 K HN 0.397 nan 8.250 nan 0.000 0.577 230 E N 2.788 123.042 120.200 0.090 0.000 2.351 230 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 230 E C -2.124 174.476 176.600 0.000 0.000 1.031 230 E CA -0.116 56.343 56.400 0.098 0.000 0.911 230 E CB 0.530 30.329 29.700 0.166 0.000 0.986 230 E HN 0.515 nan 8.360 nan 0.000 0.446 231 P HA -0.198 nan 4.420 nan 0.000 0.014 231 P C -0.301 176.864 177.300 -0.226 0.000 0.730 231 P CA 0.848 63.756 63.100 -0.321 0.000 1.035 231 P CB -1.431 29.917 31.700 -0.586 0.000 1.908 232 F N 2.197 121.906 119.950 -0.401 0.000 2.206 232 F HA 0.320 4.847 4.527 -0.000 0.000 0.298 232 F C 0.873 176.313 175.800 -0.599 0.000 1.090 232 F CA 1.230 58.919 58.000 -0.518 0.000 1.323 232 F CB 0.301 38.890 39.000 -0.686 0.000 1.028 232 F HN 0.297 nan 8.300 nan 0.000 0.492 233 F N 1.310 121.151 119.950 -0.181 0.000 2.309 233 F HA 0.208 4.735 4.527 -0.000 0.000 0.366 233 F C 0.412 176.120 175.800 -0.153 0.000 1.104 233 F CA -0.829 57.069 58.000 -0.168 0.000 1.179 233 F CB -0.383 38.618 39.000 0.001 0.000 1.437 233 F HN -0.040 nan 8.300 nan 0.000 0.528 234 H N 2.905 121.874 119.070 -0.168 0.000 2.799 234 H HA 0.292 4.848 4.556 -0.000 0.000 0.225 234 H C 0.498 175.732 175.328 -0.157 0.000 1.904 234 H CA -0.140 55.717 56.048 -0.318 0.000 1.344 234 H CB -0.091 29.456 29.762 -0.358 0.000 1.744 234 H HN 0.709 nan 8.280 nan 0.000 0.542 235 G N 0.908 109.756 108.800 0.080 0.000 2.569 235 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.249 235 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.249 235 G C 0.419 175.320 174.900 0.003 0.000 1.216 235 G CA -0.359 44.795 45.100 0.090 0.000 0.845 235 G HN 0.694 nan 8.290 nan 0.000 0.568 236 H N -0.262 118.924 119.070 0.194 0.000 2.652 236 H HA 0.173 4.729 4.556 -0.000 0.000 0.274 236 H C -0.144 175.248 175.328 0.106 0.000 1.021 236 H CA 0.755 56.896 56.048 0.155 0.000 1.187 236 H CB 0.775 30.623 29.762 0.144 0.000 1.505 236 H HN 0.797 nan 8.280 nan 0.000 0.530 237 D N -2.346 118.174 120.400 0.201 0.000 2.769 237 D HA -0.018 4.622 4.640 -0.000 0.000 0.309 237 D C 0.035 176.450 176.300 0.192 0.000 1.315 237 D CA -0.696 53.399 54.000 0.158 0.000 0.780 237 D CB -0.012 40.867 40.800 0.132 0.000 1.312 237 D HN -0.336 nan 8.370 nan 0.000 0.437 238 N N -0.944 117.892 118.700 0.227 0.000 2.609 238 N HA -0.001 4.739 4.740 -0.000 0.000 0.190 238 N C 0.184 175.842 175.510 0.247 0.000 1.157 238 N CA 0.755 53.931 53.050 0.209 0.000 0.918 238 N CB -0.241 38.346 38.487 0.168 0.000 0.978 238 N HN 0.360 nan 8.380 nan 0.000 0.448 239 Y N -0.255 120.097 120.300 0.086 0.000 2.422 239 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 239 Y C 1.965 177.996 175.900 0.218 0.000 1.144 239 Y CA -0.041 58.120 58.100 0.102 0.000 1.208 239 Y CB -0.357 37.980 38.460 -0.205 0.000 1.195 239 Y HN -0.045 nan 8.280 nan 0.000 0.535 240 D N -0.178 120.409 120.400 0.312 0.000 2.264 240 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 240 D C 2.010 178.426 176.300 0.193 0.000 0.966 240 D CA 0.732 54.875 54.000 0.239 0.000 0.864 240 D CB 0.186 41.121 40.800 0.226 0.000 0.933 240 D HN 0.147 nan 8.370 nan 0.000 0.499 241 Q N -0.201 119.709 119.800 0.183 0.000 2.084 241 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 241 Q C 1.832 177.871 176.000 0.065 0.000 0.978 241 Q CA 1.005 56.886 55.803 0.129 0.000 0.844 241 Q CB -0.472 28.334 28.738 0.112 0.000 0.898 241 Q HN 0.343 nan 8.270 nan 0.000 0.426 242 L N -0.608 120.666 121.223 0.085 0.000 2.275 242 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 242 L C 1.863 178.737 176.870 0.007 0.000 1.119 242 L CA 1.143 55.972 54.840 -0.018 0.000 0.790 242 L CB -0.324 41.659 42.059 -0.127 0.000 0.919 242 L HN 0.142 nan 8.230 nan 0.000 0.443 243 V N -0.581 119.393 119.914 0.100 0.000 2.407 243 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 243 V C 2.662 178.756 176.094 0.001 0.000 1.041 243 V CA 1.167 63.511 62.300 0.074 0.000 1.040 243 V CB -0.629 31.280 31.823 0.143 0.000 0.671 243 V HN 0.385 nan 8.190 nan 0.000 0.455 244 R N -0.038 120.485 120.500 0.038 0.000 2.120 244 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 244 R C 2.082 178.407 176.300 0.041 0.000 1.123 244 R CA 1.386 57.518 56.100 0.053 0.000 0.975 244 R CB -0.814 29.561 30.300 0.125 0.000 0.866 244 R HN 0.457 nan 8.270 nan 0.000 0.446 245 I N 0.655 121.151 120.570 -0.124 0.000 2.202 245 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 245 I C 2.500 178.576 176.117 -0.068 0.000 1.091 245 I CA 1.270 62.367 61.300 -0.339 0.000 1.368 245 I CB -0.410 37.344 38.000 -0.410 0.000 1.058 245 I HN 0.072 nan 8.210 nan 0.000 0.410 246 A N 0.681 123.495 122.820 -0.010 0.000 1.940 246 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 246 A C 2.213 179.768 177.584 -0.047 0.000 1.176 246 A CA 1.633 53.699 52.037 0.049 0.000 0.631 246 A CB -0.500 18.505 19.000 0.008 0.000 0.814 246 A HN 0.325 nan 8.150 nan 0.000 0.446 247 K N -0.764 119.509 120.400 -0.213 0.000 2.442 247 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 247 K C 1.305 177.882 176.600 -0.038 0.000 1.044 247 K CA 1.036 57.139 56.287 -0.305 0.000 0.948 247 K CB -0.017 32.299 32.500 -0.308 0.000 0.762 247 K HN 0.388 nan 8.250 nan 0.000 0.472 248 V N -0.097 119.850 119.914 0.054 0.000 2.911 248 V HA -0.013 4.107 4.120 -0.000 0.000 0.237 248 V C 1.552 177.662 176.094 0.027 0.000 1.156 248 V CA 0.472 62.841 62.300 0.115 0.000 1.180 248 V CB 0.071 32.070 31.823 0.293 0.000 0.932 248 V HN 0.172 nan 8.190 nan 0.000 0.483 249 L N 0.725 121.976 121.223 0.046 0.000 2.554 249 L HA 0.402 4.742 4.340 -0.000 0.000 0.226 249 L C 1.136 178.096 176.870 0.150 0.000 1.137 249 L CA 0.844 55.696 54.840 0.020 0.000 0.863 249 L CB -0.749 41.191 42.059 -0.199 0.000 0.985 249 L HN 0.573 nan 8.230 nan 0.000 0.451 250 G N 0.356 109.250 108.800 0.157 0.000 2.781 250 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.683 250 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.683 250 G C 0.533 175.555 174.900 0.202 0.000 1.390 250 G CA -0.083 45.125 45.100 0.180 0.000 0.850 250 G HN 0.223 nan 8.290 nan 0.000 0.557 251 T N -2.798 111.853 114.554 0.161 0.000 3.040 251 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 251 T C 1.761 176.513 174.700 0.086 0.000 1.064 251 T CA 1.430 63.571 62.100 0.068 0.000 1.110 251 T CB 0.006 68.991 68.868 0.195 0.000 0.921 251 T HN 0.763 nan 8.240 nan 0.000 0.480 252 E N 2.026 122.309 120.200 0.139 0.000 2.058 252 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 252 E C 1.743 178.398 176.600 0.091 0.000 0.997 252 E CA 1.523 58.005 56.400 0.136 0.000 0.801 252 E CB -0.336 29.424 29.700 0.099 0.000 0.746 252 E HN 0.428 nan 8.360 nan 0.000 0.450 253 D N 1.234 121.685 120.400 0.085 0.000 2.097 253 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 253 D C 2.066 178.276 176.300 -0.149 0.000 0.989 253 D CA 0.526 54.582 54.000 0.094 0.000 0.827 253 D CB -0.427 40.550 40.800 0.294 0.000 0.966 253 D HN 0.073 nan 8.370 nan 0.000 0.456 254 L N -0.191 120.641 121.223 -0.650 0.000 1.997 254 L HA -0.299 4.041 4.340 -0.000 0.000 0.216 254 L C 2.317 178.891 176.870 -0.494 0.000 1.074 254 L CA 1.631 55.771 54.840 -1.168 0.000 0.763 254 L CB -0.261 41.071 42.059 -1.211 0.000 0.890 254 L HN 0.107 nan 8.230 nan 0.000 0.434 255 Y N 0.063 120.240 120.300 -0.205 0.000 2.314 255 Y HA -0.222 4.328 4.550 -0.000 0.000 0.293 255 Y C 2.400 178.260 175.900 -0.066 0.000 1.129 255 Y CA 1.225 59.256 58.100 -0.114 0.000 1.201 255 Y CB -0.489 37.923 38.460 -0.079 0.000 0.999 255 Y HN 0.312 nan 8.280 nan 0.000 0.541 256 D N -1.299 119.165 120.400 0.107 0.000 2.144 256 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 256 D C 1.908 178.253 176.300 0.076 0.000 0.984 256 D CA 1.174 55.217 54.000 0.073 0.000 0.834 256 D CB -0.633 40.208 40.800 0.068 0.000 0.955 256 D HN 0.351 nan 8.370 nan 0.000 0.465 257 Y N 1.624 121.892 120.300 -0.053 0.000 2.163 257 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 257 Y C 2.037 177.953 175.900 0.027 0.000 1.136 257 Y CA 1.061 59.155 58.100 -0.011 0.000 1.147 257 Y CB -0.342 38.077 38.460 -0.068 0.000 0.987 257 Y HN -0.133 nan 8.280 nan 0.000 0.509 258 I N 0.539 121.016 120.570 -0.154 0.000 2.118 258 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 258 I C 2.114 178.172 176.117 -0.100 0.000 1.070 258 I CA 1.974 63.162 61.300 -0.186 0.000 1.327 258 I CB -1.277 36.692 38.000 -0.053 0.000 1.034 258 I HN 0.323 nan 8.210 nan 0.000 0.405 259 D N 0.828 121.206 120.400 -0.038 0.000 2.117 259 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 259 D C 2.178 178.424 176.300 -0.088 0.000 0.987 259 D CA 1.214 55.192 54.000 -0.037 0.000 0.829 259 D CB -0.060 40.732 40.800 -0.014 0.000 0.961 259 D HN 0.362 nan 8.370 nan 0.000 0.460 260 K N 0.103 120.419 120.400 -0.140 0.000 2.103 260 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 260 K C 1.138 177.480 176.600 -0.431 0.000 1.048 260 K CA 1.252 57.362 56.287 -0.295 0.000 0.930 260 K CB -0.038 32.236 32.500 -0.378 0.000 0.716 260 K HN 0.199 nan 8.250 nan 0.000 0.444 261 Y N 0.434 120.625 120.300 -0.183 0.000 2.555 261 Y HA 0.191 4.741 4.550 -0.000 0.000 0.259 261 Y C 0.035 175.903 175.900 -0.054 0.000 1.179 261 Y CA -0.296 57.717 58.100 -0.144 0.000 1.230 261 Y CB 0.001 38.245 38.460 -0.359 0.000 1.146 261 Y HN 0.175 nan 8.280 nan 0.000 0.526 262 N N 1.553 120.271 118.700 0.030 0.000 2.705 262 N HA -0.236 4.504 4.740 -0.000 0.000 0.255 262 N C -0.765 174.782 175.510 0.061 0.000 1.008 262 N CA 0.013 53.084 53.050 0.035 0.000 0.742 262 N CB -0.847 37.664 38.487 0.041 0.000 0.906 262 N HN 0.351 nan 8.380 nan 0.000 0.541 263 I N 1.287 121.875 120.570 0.031 0.000 2.371 263 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 263 I C 0.968 177.104 176.117 0.033 0.000 1.028 263 I CA -0.206 61.120 61.300 0.042 0.000 1.345 263 I CB 1.072 39.048 38.000 -0.039 0.000 1.407 263 I HN 0.185 nan 8.210 nan 0.000 0.501 264 E N 6.340 126.570 120.200 0.049 0.000 2.217 264 E HA 0.141 4.491 4.350 -0.000 0.000 0.279 264 E C -0.998 175.641 176.600 0.065 0.000 1.068 264 E CA -0.729 55.703 56.400 0.053 0.000 0.882 264 E CB 0.815 30.546 29.700 0.051 0.000 1.039 264 E HN 0.324 nan 8.360 nan 0.000 0.418 265 L N 5.266 126.537 121.223 0.079 0.000 2.326 265 L HA 0.160 4.500 4.340 -0.000 0.000 0.278 265 L C -0.021 176.966 176.870 0.196 0.000 1.092 265 L CA -0.097 54.815 54.840 0.120 0.000 0.810 265 L CB 1.227 43.353 42.059 0.110 0.000 1.153 265 L HN 0.521 nan 8.230 nan 0.000 0.439 266 D N 5.962 126.538 120.400 0.293 0.000 2.533 266 D HA 0.008 4.648 4.640 -0.000 0.000 0.236 266 D C -1.530 174.901 176.300 0.219 0.000 1.137 266 D CA 0.030 54.174 54.000 0.239 0.000 0.867 266 D CB 1.770 42.688 40.800 0.195 0.000 1.170 266 D HN 0.564 nan 8.370 nan 0.000 0.474 267 P HA -0.289 nan 4.420 nan 0.000 0.218 267 P C 1.507 178.870 177.300 0.106 0.000 1.152 267 P CA 3.289 66.454 63.100 0.110 0.000 0.857 267 P CB -0.218 31.524 31.700 0.070 0.000 0.787 268 R N -1.508 119.037 120.500 0.075 0.000 2.082 268 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 268 R C 2.188 178.527 176.300 0.064 0.000 1.136 268 R CA 2.232 58.341 56.100 0.016 0.000 0.935 268 R CB -2.350 27.922 30.300 -0.046 0.000 0.842 268 R HN 0.501 nan 8.270 nan 0.000 0.430 269 F N 1.769 121.831 119.950 0.186 0.000 2.176 269 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 269 F C 3.101 178.979 175.800 0.130 0.000 1.071 269 F CA 1.848 59.932 58.000 0.139 0.000 1.289 269 F CB -0.935 38.108 39.000 0.072 0.000 1.028 269 F HN 0.564 nan 8.300 nan 0.000 0.494 270 N N 0.352 119.225 118.700 0.289 0.000 2.247 270 N HA -0.205 4.535 4.740 -0.000 0.000 0.189 270 N C 1.212 176.821 175.510 0.167 0.000 1.009 270 N CA 1.875 55.050 53.050 0.208 0.000 0.872 270 N CB -1.493 37.078 38.487 0.141 0.000 0.980 270 N HN 0.561 nan 8.380 nan 0.000 0.436 271 D N -0.665 119.826 120.400 0.151 0.000 2.431 271 D HA 0.419 5.059 4.640 -0.000 0.000 0.213 271 D C 1.404 177.782 176.300 0.130 0.000 1.130 271 D CA 0.615 54.683 54.000 0.114 0.000 0.834 271 D CB -0.102 40.742 40.800 0.073 0.000 0.985 271 D HN 0.632 nan 8.370 nan 0.000 0.504 272 I N -2.796 117.883 120.570 0.183 0.000 4.338 272 I HA 0.226 4.395 4.170 -0.000 0.000 0.315 272 I C 2.249 178.507 176.117 0.235 0.000 1.262 272 I CA 0.176 61.592 61.300 0.194 0.000 1.298 272 I CB -0.757 37.361 38.000 0.197 0.000 1.257 272 I HN 0.082 nan 8.210 nan 0.000 0.444 273 L N 1.962 123.344 121.223 0.265 0.000 1.994 273 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 273 L C 1.965 179.010 176.870 0.291 0.000 1.071 273 L CA 1.905 56.897 54.840 0.254 0.000 0.745 273 L CB -1.141 41.019 42.059 0.167 0.000 0.892 273 L HN 0.565 nan 8.230 nan 0.000 0.431 274 G N -0.116 108.816 108.800 0.220 0.000 2.556 274 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.283 274 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.283 274 G C -0.176 174.769 174.900 0.074 0.000 1.177 274 G CA -0.078 45.087 45.100 0.110 0.000 0.978 274 G HN 0.252 nan 8.290 nan 0.000 0.554 275 R N 0.984 121.397 120.500 -0.145 0.000 2.621 275 R HA 0.670 5.009 4.340 -0.000 0.000 0.292 275 R C -1.009 175.012 176.300 -0.466 0.000 0.969 275 R CA -0.668 55.343 56.100 -0.148 0.000 0.887 275 R CB 1.932 32.166 30.300 -0.110 0.000 1.180 275 R HN 0.769 nan 8.270 nan 0.000 0.450 276 H N 0.103 119.214 119.070 0.068 0.000 3.029 276 H HA 0.165 4.721 4.556 -0.000 0.000 0.358 276 H C -0.280 175.074 175.328 0.043 0.000 1.129 276 H CA -0.481 55.597 56.048 0.050 0.000 1.230 276 H CB 2.265 32.061 29.762 0.057 0.000 1.827 276 H HN 0.735 nan 8.280 nan 0.000 0.530 277 S N 2.032 117.815 115.700 0.138 0.000 2.614 277 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 277 S C 0.542 175.180 174.600 0.064 0.000 1.303 277 S CA -0.888 57.356 58.200 0.074 0.000 1.000 277 S CB 1.617 64.835 63.200 0.031 0.000 0.935 277 S HN 0.604 nan 8.310 nan 0.000 0.551 278 R N 1.313 121.828 120.500 0.025 0.000 2.308 278 R HA 0.133 4.473 4.340 -0.000 0.000 0.325 278 R C -0.411 175.830 176.300 -0.099 0.000 1.161 278 R CA -0.549 55.538 56.100 -0.021 0.000 1.022 278 R CB 0.095 30.388 30.300 -0.013 0.000 1.091 278 R HN 0.480 nan 8.270 nan 0.000 0.497 279 K N 3.272 123.600 120.400 -0.121 0.000 2.518 279 K HA -0.052 4.268 4.320 -0.000 0.000 0.276 279 K C 0.167 176.580 176.600 -0.312 0.000 0.974 279 K CA 0.429 56.602 56.287 -0.191 0.000 0.986 279 K CB 0.398 32.787 32.500 -0.185 0.000 0.901 279 K HN 0.512 nan 8.250 nan 0.000 0.497 280 R N 1.049 121.392 120.500 -0.262 0.000 2.441 280 R HA 0.071 4.411 4.340 -0.000 0.000 0.284 280 R C 0.952 177.146 176.300 -0.177 0.000 1.070 280 R CA -0.217 55.740 56.100 -0.238 0.000 1.047 280 R CB 0.381 30.623 30.300 -0.098 0.000 1.016 280 R HN 0.666 nan 8.270 nan 0.000 0.477 281 W N 1.654 123.041 121.300 0.145 0.000 2.350 281 W HA -0.231 4.429 4.660 -0.000 0.000 0.289 281 W C 1.869 178.480 176.519 0.153 0.000 1.215 281 W CA 1.188 58.693 57.345 0.267 0.000 1.236 281 W CB -0.043 29.576 29.460 0.265 0.000 1.130 281 W HN 0.733 nan 8.180 nan 0.000 0.541 282 E N 1.611 121.954 120.200 0.237 0.000 2.219 282 E HA -0.294 4.056 4.350 -0.000 0.000 0.198 282 E C 1.837 178.420 176.600 -0.027 0.000 0.998 282 E CA 1.609 58.078 56.400 0.116 0.000 0.818 282 E CB -0.728 29.013 29.700 0.068 0.000 0.741 282 E HN 0.489 nan 8.360 nan 0.000 0.477 283 R N 0.169 120.541 120.500 -0.213 0.000 2.323 283 R HA 0.009 4.349 4.340 -0.000 0.000 0.198 283 R C 0.655 176.614 176.300 -0.569 0.000 0.988 283 R CA 0.755 56.607 56.100 -0.412 0.000 1.041 283 R CB -0.186 29.782 30.300 -0.553 0.000 0.926 283 R HN 0.153 nan 8.270 nan 0.000 0.476 284 F N 0.158 119.985 119.950 -0.206 0.000 2.678 284 F HA 0.299 4.826 4.527 -0.000 0.000 0.305 284 F C 0.216 175.839 175.800 -0.295 0.000 1.090 284 F CA -0.606 57.164 58.000 -0.383 0.000 1.272 284 F CB 0.754 39.165 39.000 -0.982 0.000 1.060 284 F HN -0.217 nan 8.300 nan 0.000 0.576 285 V N 2.167 122.083 119.914 0.004 0.000 2.567 285 V HA 0.358 4.478 4.120 -0.000 0.000 0.289 285 V C 0.017 176.114 176.094 0.006 0.000 1.049 285 V CA -0.533 61.776 62.300 0.015 0.000 0.969 285 V CB 0.955 32.849 31.823 0.119 0.000 0.995 285 V HN 0.403 nan 8.190 nan 0.000 0.471 286 H N 0.775 119.922 119.070 0.128 0.000 2.883 286 H HA 0.236 4.792 4.556 -0.000 0.000 0.277 286 H C 0.931 176.323 175.328 0.107 0.000 1.451 286 H CA -0.096 56.008 56.048 0.092 0.000 1.157 286 H CB 1.134 30.938 29.762 0.071 0.000 1.851 286 H HN 0.454 nan 8.280 nan 0.000 0.566 287 S N -0.117 115.782 115.700 0.332 0.000 2.419 287 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 287 S C 1.134 175.898 174.600 0.273 0.000 1.019 287 S CA 1.535 59.868 58.200 0.222 0.000 0.982 287 S CB -0.360 62.918 63.200 0.130 0.000 0.789 287 S HN 0.584 nan 8.310 nan 0.000 0.490 288 E N 2.743 123.208 120.200 0.442 0.000 2.107 288 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 288 E C 1.309 178.151 176.600 0.403 0.000 0.982 288 E CA 1.273 57.901 56.400 0.380 0.000 0.809 288 E CB -0.540 29.390 29.700 0.383 0.000 0.756 288 E HN 0.918 nan 8.360 nan 0.000 0.459 289 N N 0.489 119.348 118.700 0.265 0.000 2.184 289 N HA -0.076 4.664 4.740 -0.000 0.000 0.206 289 N C 1.469 176.970 175.510 -0.014 0.000 1.151 289 N CA 0.220 53.300 53.050 0.050 0.000 0.878 289 N CB -0.266 38.177 38.487 -0.073 0.000 1.014 289 N HN 0.213 nan 8.380 nan 0.000 0.512 290 Q N 0.645 120.528 119.800 0.138 0.000 2.226 290 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 290 Q C 1.103 177.161 176.000 0.098 0.000 0.975 290 Q CA 1.392 57.258 55.803 0.105 0.000 0.866 290 Q CB -0.874 27.943 28.738 0.132 0.000 0.915 290 Q HN 0.636 nan 8.270 nan 0.000 0.440 291 H N 0.311 119.401 119.070 0.034 0.000 2.546 291 H HA 0.067 4.622 4.556 -0.000 0.000 0.277 291 H C 1.402 176.743 175.328 0.021 0.000 1.004 291 H CA 0.745 56.812 56.048 0.031 0.000 1.231 291 H CB -0.089 29.697 29.762 0.039 0.000 1.382 291 H HN 0.359 nan 8.280 nan 0.000 0.580 292 L N 0.411 121.427 121.223 -0.344 0.000 2.575 292 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 292 L C 0.522 177.279 176.870 -0.189 0.000 1.075 292 L CA -0.139 54.529 54.840 -0.288 0.000 0.867 292 L CB 0.555 42.366 42.059 -0.413 0.000 1.097 292 L HN -0.074 nan 8.230 nan 0.000 0.485 293 V N 0.823 120.640 119.914 -0.162 0.000 2.649 293 V HA 0.434 4.554 4.120 -0.000 0.000 0.292 293 V C 0.171 176.235 176.094 -0.049 0.000 1.055 293 V CA -0.236 61.986 62.300 -0.131 0.000 1.023 293 V CB 1.181 32.979 31.823 -0.042 0.000 0.992 293 V HN 0.423 nan 8.190 nan 0.000 0.480 294 S N 3.037 118.705 115.700 -0.054 0.000 2.547 294 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 294 S C -2.511 172.079 174.600 -0.017 0.000 1.150 294 S CA -1.189 57.006 58.200 -0.008 0.000 0.850 294 S CB 1.781 64.993 63.200 0.020 0.000 1.118 294 S HN 0.353 nan 8.310 nan 0.000 0.461 295 P HA -0.226 nan 4.420 nan 0.000 0.216 295 P C 1.492 178.801 177.300 0.014 0.000 1.154 295 P CA 1.777 64.888 63.100 0.018 0.000 0.865 295 P CB 0.036 31.750 31.700 0.023 0.000 0.789 296 E N -0.311 119.911 120.200 0.036 0.000 2.046 296 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 296 E C 2.094 178.658 176.600 -0.059 0.000 0.982 296 E CA 1.322 57.784 56.400 0.103 0.000 0.800 296 E CB -1.297 28.501 29.700 0.163 0.000 0.756 296 E HN 0.096 nan 8.360 nan 0.000 0.449 297 A N 2.135 124.870 122.820 -0.143 0.000 1.927 297 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 297 A C 2.445 179.678 177.584 -0.584 0.000 1.185 297 A CA 1.725 53.414 52.037 -0.579 0.000 0.639 297 A CB -0.850 17.916 19.000 -0.390 0.000 0.820 297 A HN 0.253 nan 8.150 nan 0.000 0.451 298 L N -1.217 119.775 121.223 -0.385 0.000 2.131 298 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 298 L C 2.369 179.022 176.870 -0.362 0.000 1.087 298 L CA 1.311 55.882 54.840 -0.447 0.000 0.767 298 L CB -0.522 41.425 42.059 -0.187 0.000 0.917 298 L HN 0.383 nan 8.230 nan 0.000 0.441 299 D N 0.232 120.541 120.400 -0.153 0.000 2.078 299 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 299 D C 2.010 178.236 176.300 -0.122 0.000 0.990 299 D CA 1.295 55.289 54.000 -0.009 0.000 0.827 299 D CB -0.096 40.816 40.800 0.187 0.000 0.975 299 D HN 0.128 nan 8.370 nan 0.000 0.451 300 F N 1.037 120.623 119.950 -0.606 0.000 2.043 300 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 300 F C 2.158 177.578 175.800 -0.632 0.000 1.118 300 F CA 1.549 58.988 58.000 -0.936 0.000 1.202 300 F CB -1.181 37.040 39.000 -1.298 0.000 0.965 300 F HN 0.134 nan 8.300 nan 0.000 0.482 301 L N 0.898 121.567 121.223 -0.924 0.000 2.043 301 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 301 L C 2.004 178.392 176.870 -0.804 0.000 1.075 301 L CA 2.632 56.839 54.840 -1.055 0.000 0.752 301 L CB -1.377 39.973 42.059 -1.181 0.000 0.891 301 L HN 0.347 nan 8.230 nan 0.000 0.432 302 D N -0.989 119.060 120.400 -0.585 0.000 2.178 302 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 302 D C 1.831 178.066 176.300 -0.109 0.000 0.980 302 D CA 1.118 55.023 54.000 -0.158 0.000 0.842 302 D CB 0.066 40.932 40.800 0.111 0.000 0.948 302 D HN 0.325 nan 8.370 nan 0.000 0.472 303 K N -0.227 120.061 120.400 -0.186 0.000 2.432 303 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 303 K C 1.928 178.433 176.600 -0.159 0.000 1.038 303 K CA 0.206 56.433 56.287 -0.100 0.000 0.986 303 K CB 0.338 32.830 32.500 -0.013 0.000 0.782 303 K HN 0.350 nan 8.250 nan 0.000 0.485 304 L N 0.363 121.383 121.223 -0.339 0.000 2.145 304 L HA 0.049 4.389 4.340 -0.000 0.000 0.201 304 L C 1.164 177.904 176.870 -0.218 0.000 1.075 304 L CA 0.425 55.069 54.840 -0.326 0.000 0.773 304 L CB -0.127 41.590 42.059 -0.569 0.000 0.936 304 L HN 0.028 nan 8.230 nan 0.000 0.451 305 L N 2.508 123.556 121.223 -0.291 0.000 2.384 305 L HA 0.162 4.502 4.340 -0.000 0.000 0.258 305 L C -0.378 176.528 176.870 0.060 0.000 1.266 305 L CA -0.099 54.576 54.840 -0.274 0.000 1.162 305 L CB -0.435 41.402 42.059 -0.371 0.000 1.375 305 L HN 0.158 nan 8.230 nan 0.000 0.420 306 R N 0.958 121.570 120.500 0.188 0.000 2.562 306 R HA 0.232 4.572 4.340 -0.000 0.000 0.298 306 R C 0.270 176.554 176.300 -0.026 0.000 0.961 306 R CA -0.801 55.338 56.100 0.065 0.000 0.881 306 R CB 1.240 31.564 30.300 0.040 0.000 1.159 306 R HN 0.182 nan 8.270 nan 0.000 0.450 307 Y N 0.291 120.494 120.300 -0.162 0.000 2.097 307 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 307 Y C 1.168 176.471 175.900 -0.995 0.000 1.152 307 Y CA 1.525 59.250 58.100 -0.625 0.000 1.136 307 Y CB -0.082 38.017 38.460 -0.602 0.000 0.975 307 Y HN 0.458 nan 8.280 nan 0.000 0.498 308 D N 0.635 120.757 120.400 -0.464 0.000 2.389 308 D HA -0.085 4.555 4.640 -0.000 0.000 0.263 308 D C 1.267 177.480 176.300 -0.146 0.000 1.255 308 D CA 0.182 54.035 54.000 -0.244 0.000 0.914 308 D CB 0.126 40.958 40.800 0.053 0.000 1.116 308 D HN 0.509 nan 8.370 nan 0.000 0.502 309 H N 2.591 121.613 119.070 -0.081 0.000 2.491 309 H HA -0.087 4.469 4.556 -0.000 0.000 0.290 309 H C 0.985 176.344 175.328 0.050 0.000 1.050 309 H CA 0.644 56.677 56.048 -0.025 0.000 1.309 309 H CB 0.094 29.834 29.762 -0.036 0.000 1.392 309 H HN 0.520 nan 8.280 nan 0.000 0.554 310 Q N 1.107 120.784 119.800 -0.204 0.000 2.369 310 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 310 Q C 1.820 177.831 176.000 0.019 0.000 0.963 310 Q CA 1.267 57.046 55.803 -0.040 0.000 0.894 310 Q CB 0.303 29.026 28.738 -0.024 0.000 0.965 310 Q HN 0.605 nan 8.270 nan 0.000 0.475 311 S N -0.905 114.805 115.700 0.017 0.000 2.540 311 S HA 0.184 4.653 4.470 -0.000 0.000 0.218 311 S C 0.420 175.047 174.600 0.044 0.000 0.977 311 S CA -0.549 57.671 58.200 0.034 0.000 0.918 311 S CB 0.348 63.568 63.200 0.034 0.000 0.806 311 S HN 0.093 nan 8.310 nan 0.000 0.496 312 R N 0.855 121.388 120.500 0.054 0.000 2.615 312 R HA 0.437 4.777 4.340 -0.000 0.000 0.270 312 R C -0.114 176.224 176.300 0.063 0.000 1.081 312 R CA -0.472 55.661 56.100 0.056 0.000 1.154 312 R CB 0.380 30.730 30.300 0.082 0.000 1.063 312 R HN 0.300 nan 8.270 nan 0.000 0.519 313 L N 1.416 122.674 121.223 0.059 0.000 2.483 313 L HA 0.048 4.388 4.340 -0.000 0.000 0.276 313 L C 1.082 178.014 176.870 0.104 0.000 1.213 313 L CA -0.011 54.886 54.840 0.096 0.000 0.843 313 L CB 0.327 42.470 42.059 0.141 0.000 1.107 313 L HN 0.776 nan 8.230 nan 0.000 0.487 314 T N -0.690 113.924 114.554 0.101 0.000 2.828 314 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 314 T C 1.138 175.917 174.700 0.133 0.000 1.019 314 T CA -0.239 61.925 62.100 0.107 0.000 1.031 314 T CB 1.460 70.357 68.868 0.048 0.000 1.001 314 T HN 0.649 nan 8.240 nan 0.000 0.531 315 A N 1.235 124.153 122.820 0.163 0.000 1.883 315 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 315 A C 2.419 180.030 177.584 0.045 0.000 1.186 315 A CA 1.841 53.936 52.037 0.098 0.000 0.624 315 A CB -0.926 18.107 19.000 0.056 0.000 0.822 315 A HN 0.808 nan 8.150 nan 0.000 0.444 316 R N 0.378 120.915 120.500 0.061 0.000 2.083 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 316 R C 1.873 178.206 176.300 0.055 0.000 1.137 316 R CA 2.235 58.355 56.100 0.035 0.000 0.951 316 R CB -0.853 29.475 30.300 0.047 0.000 0.851 316 R HN 0.708 nan 8.270 nan 0.000 0.434 317 E N -0.505 119.744 120.200 0.083 0.000 2.058 317 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 317 E C 1.917 178.634 176.600 0.196 0.000 0.997 317 E CA 1.568 58.041 56.400 0.122 0.000 0.801 317 E CB -0.278 29.494 29.700 0.120 0.000 0.746 317 E HN 0.478 nan 8.360 nan 0.000 0.450 318 A N 0.931 123.891 122.820 0.232 0.000 1.908 318 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 318 A C 2.119 179.858 177.584 0.258 0.000 1.181 318 A CA 1.603 53.875 52.037 0.391 0.000 0.627 318 A CB -0.531 18.755 19.000 0.476 0.000 0.818 318 A HN 0.183 nan 8.150 nan 0.000 0.445 319 M N -0.925 118.691 119.600 0.025 0.000 2.549 319 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 319 M C 0.981 177.403 176.300 0.203 0.000 1.076 319 M CA 1.112 56.338 55.300 -0.122 0.000 1.090 319 M CB -0.137 32.279 32.600 -0.306 0.000 1.418 319 M HN 0.409 nan 8.290 nan 0.000 0.486 320 E N -1.052 119.281 120.200 0.221 0.000 2.501 320 E HA 0.061 4.411 4.350 -0.000 0.000 0.200 320 E C 0.117 176.859 176.600 0.237 0.000 1.016 320 E CA -0.179 56.350 56.400 0.215 0.000 0.921 320 E CB 0.343 30.126 29.700 0.138 0.000 1.034 320 E HN 0.295 nan 8.360 nan 0.000 0.468 321 H N 0.688 119.891 119.070 0.222 0.000 2.582 321 H HA 0.079 4.635 4.556 -0.000 0.000 0.345 321 H C -1.769 173.610 175.328 0.085 0.000 1.104 321 H CA -1.928 54.191 56.048 0.119 0.000 1.390 321 H CB 1.483 31.259 29.762 0.023 0.000 1.461 321 H HN -0.135 nan 8.280 nan 0.000 0.551 322 P HA -0.215 nan 4.420 nan 0.000 0.218 322 P C 1.124 178.471 177.300 0.079 0.000 1.146 322 P CA 1.183 64.237 63.100 -0.077 0.000 0.820 322 P CB -0.239 31.290 31.700 -0.285 0.000 0.778 323 Y N -0.896 119.408 120.300 0.006 0.000 2.315 323 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 323 Y C 1.461 177.002 175.900 -0.599 0.000 1.154 323 Y CA 1.468 59.289 58.100 -0.464 0.000 1.229 323 Y CB -0.701 37.154 38.460 -1.009 0.000 0.980 323 Y HN -0.095 nan 8.280 nan 0.000 0.540 324 F N -3.270 116.631 119.950 -0.081 0.000 2.721 324 F HA 0.089 4.616 4.527 -0.000 0.000 0.301 324 F C 1.738 177.465 175.800 -0.122 0.000 1.096 324 F CA -0.584 57.300 58.000 -0.193 0.000 1.308 324 F CB -1.062 37.890 39.000 -0.081 0.000 1.086 324 F HN -0.087 nan 8.300 nan 0.000 0.587 325 Y N 1.853 122.136 120.300 -0.027 0.000 2.038 325 Y HA -0.433 4.117 4.550 -0.000 0.000 0.266 325 Y C 2.567 178.431 175.900 -0.061 0.000 1.220 325 Y CA 2.491 60.568 58.100 -0.039 0.000 1.107 325 Y CB -1.032 37.403 38.460 -0.041 0.000 0.932 325 Y HN 0.037 nan 8.280 nan 0.000 0.500 326 T N -0.652 113.926 114.554 0.039 0.000 2.652 326 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 326 T C 2.136 176.817 174.700 -0.033 0.000 1.039 326 T CA 1.861 63.964 62.100 0.006 0.000 1.153 326 T CB -1.015 67.904 68.868 0.085 0.000 0.863 326 T HN 0.192 nan 8.240 nan 0.000 0.428 327 V N 1.799 121.643 119.914 -0.116 0.000 2.233 327 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 327 V C 2.785 178.724 176.094 -0.258 0.000 1.050 327 V CA 1.990 64.179 62.300 -0.186 0.000 1.010 327 V CB -0.967 30.658 31.823 -0.329 0.000 0.637 327 V HN 0.496 nan 8.190 nan 0.000 0.444 328 V N 0.926 120.609 119.914 -0.385 0.000 2.660 328 V HA -0.138 3.982 4.120 -0.000 0.000 0.257 328 V C 1.632 177.597 176.094 -0.214 0.000 1.088 328 V CA 2.170 64.244 62.300 -0.377 0.000 1.106 328 V CB -1.274 30.370 31.823 -0.297 0.000 0.686 328 V HN 0.578 nan 8.190 nan 0.000 0.481 329 K N 0.388 120.673 120.400 -0.191 0.000 2.083 329 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 329 K C -0.133 176.417 176.600 -0.084 0.000 1.160 329 K CA 0.755 56.952 56.287 -0.149 0.000 1.060 329 K CB -1.460 30.935 32.500 -0.175 0.000 1.417 329 K HN 1.075 nan 8.250 nan 0.000 0.329 330 D N 0.000 120.357 120.400 -0.071 0.000 6.856 330 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 330 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 330 D CB 0.000 40.800 40.800 0.001 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683