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 2hcy_1_D DATA FIRST_RESID 1 DATA SEQUENCE SIPETQKGVI FYESHGKLEY KDIPVPKPKA NELLINVKYS GVCHTDLHAW DATA SEQUENCE HGDWPLPVKL PLVGGHEGAG VVVGMGENVK GWKIGDYAGI KWLNGSCMAC DATA SEQUENCE EYCELGNESN CPHADLSGYT HDGSFQQYAT ADAVQAAHIP QGTDLAQVAP DATA SEQUENCE ILCAGITVYK ALKSANLMAG HWVAISGAAG GLGSLAVQYA KAMGYRVLGI DATA SEQUENCE DGGEGKEELF RSIGGEVFID FTKEKDIVGA VLKATDGGAH GVINVSVSEA DATA SEQUENCE AIEASTRYVR ANGTTVLVGM PAGAKCCSDV FNQVVKSISI VGSYVGNRAD DATA SEQUENCE TREALDFFAR GLVKSPIKVV GLSTLPEIYE KMEKGQIVGR YVVDTSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 I N 5.475 125.997 120.570 -0.079 0.000 2.297 2 I HA 0.519 4.688 4.170 -0.002 0.000 0.291 2 I C -2.095 173.882 176.117 -0.234 0.000 1.033 2 I CA -2.428 58.746 61.300 -0.211 0.000 1.253 2 I CB 0.052 37.931 38.000 -0.202 0.000 1.396 2 I HN 0.296 nan 8.210 nan 0.000 0.476 3 P HA 0.191 nan 4.420 nan 0.000 0.274 3 P C 0.433 177.621 177.300 -0.187 0.000 1.260 3 P CA -0.205 62.781 63.100 -0.190 0.000 0.793 3 P CB 1.582 33.192 31.700 -0.150 0.000 1.048 4 E N -0.549 119.581 120.200 -0.117 0.000 2.102 4 E HA 0.016 4.365 4.350 -0.002 0.000 0.190 4 E C 0.839 177.385 176.600 -0.091 0.000 0.971 4 E CA 1.210 57.553 56.400 -0.096 0.000 0.821 4 E CB -0.385 29.276 29.700 -0.065 0.000 0.777 4 E HN 0.675 nan 8.360 nan 0.000 0.460 5 T N -0.646 113.862 114.554 -0.077 0.000 2.926 5 T HA 0.626 4.975 4.350 -0.002 0.000 0.289 5 T C -0.210 174.463 174.700 -0.046 0.000 1.054 5 T CA -0.968 61.096 62.100 -0.061 0.000 1.015 5 T CB 2.328 71.167 68.868 -0.049 0.000 1.167 5 T HN 0.023 nan 8.240 nan 0.000 0.526 6 Q N -0.915 118.871 119.800 -0.024 0.000 2.590 6 Q HA 0.605 4.944 4.340 -0.002 0.000 0.295 6 Q C -1.692 174.287 176.000 -0.035 0.000 0.973 6 Q CA -1.401 54.419 55.803 0.028 0.000 0.768 6 Q CB 1.271 30.098 28.738 0.148 0.000 1.479 6 Q HN 0.252 nan 8.270 nan 0.000 0.419 7 K N 0.550 120.927 120.400 -0.039 0.000 2.227 7 K HA 0.690 5.009 4.320 -0.002 0.000 0.280 7 K C -0.497 176.059 176.600 -0.073 0.000 1.041 7 K CA 0.059 56.238 56.287 -0.180 0.000 0.905 7 K CB 1.311 33.697 32.500 -0.191 0.000 1.068 7 K HN 0.799 nan 8.250 nan 0.000 0.470 8 G N 0.432 109.159 108.800 -0.121 0.000 2.672 8 G HA2 0.501 4.459 3.960 -0.002 0.000 0.292 8 G HA3 0.501 4.459 3.960 -0.002 0.000 0.292 8 G C -1.349 173.570 174.900 0.030 0.000 1.375 8 G CA -0.557 44.548 45.100 0.008 0.000 0.890 8 G HN 0.227 nan 8.290 nan 0.000 0.476 9 V N 0.990 120.967 119.914 0.105 0.000 2.370 9 V HA 0.657 4.776 4.120 -0.002 0.000 0.283 9 V C -0.186 175.932 176.094 0.040 0.000 1.023 9 V CA -0.588 61.755 62.300 0.072 0.000 0.857 9 V CB 1.058 32.882 31.823 0.000 0.000 0.985 9 V HN 0.694 nan 8.190 nan 0.000 0.443 10 I N 5.385 125.935 120.570 -0.035 0.000 2.686 10 I HA 0.708 4.877 4.170 -0.002 0.000 0.295 10 I C -1.592 174.429 176.117 -0.160 0.000 1.114 10 I CA -0.674 60.464 61.300 -0.270 0.000 1.038 10 I CB 2.089 39.859 38.000 -0.382 0.000 1.238 10 I HN 0.599 nan 8.210 nan 0.000 0.420 11 F N 5.411 125.209 119.950 -0.253 0.000 2.507 11 F HA 0.535 5.061 4.527 -0.001 0.000 0.325 11 F C -0.806 174.900 175.800 -0.157 0.000 1.116 11 F CA -0.813 57.130 58.000 -0.096 0.000 0.930 11 F CB 0.346 39.393 39.000 0.078 0.000 1.146 11 F HN 0.364 nan 8.300 nan 0.000 0.447 12 Y N 0.095 120.512 120.300 0.195 0.000 2.343 12 Y HA 0.259 4.807 4.550 -0.002 0.000 0.294 12 Y C 0.561 176.540 175.900 0.130 0.000 1.122 12 Y CA 0.470 58.630 58.100 0.100 0.000 1.173 12 Y CB 0.265 38.765 38.460 0.066 0.000 1.077 12 Y HN 0.520 nan 8.280 nan 0.000 0.542 13 E N -0.855 119.545 120.200 0.333 0.000 2.263 13 E HA 0.309 4.658 4.350 -0.002 0.000 0.264 13 E C -0.643 176.108 176.600 0.252 0.000 0.923 13 E CA -0.678 55.864 56.400 0.237 0.000 0.802 13 E CB 1.604 31.410 29.700 0.177 0.000 1.228 13 E HN -0.171 nan 8.360 nan 0.000 0.417 14 S N 0.789 116.578 115.700 0.148 0.000 2.552 14 S HA -0.042 4.427 4.470 -0.002 0.000 0.289 14 S C -0.058 174.504 174.600 -0.064 0.000 1.304 14 S CA 0.566 58.782 58.200 0.028 0.000 1.063 14 S CB -0.171 63.028 63.200 -0.001 0.000 0.848 14 S HN 0.746 nan 8.310 nan 0.000 0.499 15 H N 0.744 119.542 119.070 -0.453 0.000 2.921 15 H HA -0.192 4.363 4.556 -0.002 0.000 0.281 15 H C 1.082 176.152 175.328 -0.429 0.000 1.165 15 H CA 0.692 56.243 56.048 -0.829 0.000 1.151 15 H CB -1.564 27.865 29.762 -0.556 0.000 1.311 15 H HN 0.744 nan 8.280 nan 0.000 0.361 16 G N 0.226 109.106 108.800 0.134 0.000 2.522 16 G HA2 0.296 4.254 3.960 -0.002 0.000 0.223 16 G HA3 0.296 4.254 3.960 -0.002 0.000 0.223 16 G C -0.117 175.153 174.900 0.617 0.000 1.565 16 G CA -0.279 45.064 45.100 0.405 0.000 1.053 16 G HN 0.203 nan 8.290 nan 0.000 0.547 17 K N -0.575 120.121 120.400 0.494 0.000 2.541 17 K HA 0.340 4.659 4.320 -0.002 0.000 0.250 17 K C -1.338 175.366 176.600 0.173 0.000 0.950 17 K CA -0.697 55.798 56.287 0.348 0.000 0.805 17 K CB 2.131 34.767 32.500 0.227 0.000 1.166 17 K HN 0.093 nan 8.250 nan 0.000 0.430 18 L N 2.790 123.957 121.223 -0.093 0.000 2.455 18 L HA 0.090 4.429 4.340 -0.002 0.000 0.272 18 L C 0.278 177.123 176.870 -0.041 0.000 1.174 18 L CA 0.929 55.666 54.840 -0.171 0.000 0.869 18 L CB 0.261 41.966 42.059 -0.590 0.000 1.130 18 L HN 0.463 nan 8.230 nan 0.000 0.474 19 E N 2.492 122.721 120.200 0.048 0.000 2.176 19 E HA 0.136 4.485 4.350 -0.002 0.000 0.267 19 E C -1.502 175.149 176.600 0.084 0.000 0.893 19 E CA -0.814 55.638 56.400 0.087 0.000 0.761 19 E CB 1.690 31.489 29.700 0.164 0.000 1.133 19 E HN 0.384 nan 8.360 nan 0.000 0.409 20 Y N 5.543 125.817 120.300 -0.043 0.000 2.425 20 Y HA 0.208 4.757 4.550 -0.001 0.000 0.347 20 Y C -0.442 175.450 175.900 -0.013 0.000 0.976 20 Y CA -0.078 57.995 58.100 -0.045 0.000 1.190 20 Y CB 0.179 38.598 38.460 -0.069 0.000 1.136 20 Y HN 0.418 nan 8.280 nan 0.000 0.517 21 K N 2.635 122.791 120.400 -0.406 0.000 2.617 21 K HA 0.300 4.619 4.320 -0.002 0.000 0.293 21 K C -1.655 174.785 176.600 -0.267 0.000 1.034 21 K CA -1.023 55.087 56.287 -0.296 0.000 0.884 21 K CB 0.748 33.196 32.500 -0.086 0.000 1.541 21 K HN 0.229 nan 8.250 nan 0.000 0.409 22 D N 2.594 122.889 120.400 -0.174 0.000 2.541 22 D HA 0.154 4.792 4.640 -0.002 0.000 0.231 22 D C 0.285 176.541 176.300 -0.075 0.000 1.163 22 D CA 0.094 54.022 54.000 -0.121 0.000 1.077 22 D CB -0.501 40.247 40.800 -0.087 0.000 1.110 22 D HN 0.454 nan 8.370 nan 0.000 0.499 23 I N -1.576 118.949 120.570 -0.076 0.000 2.662 23 I HA 0.412 4.580 4.170 -0.002 0.000 0.291 23 I C -2.307 173.782 176.117 -0.047 0.000 1.046 23 I CA -2.227 59.041 61.300 -0.053 0.000 1.361 23 I CB 0.872 38.833 38.000 -0.065 0.000 1.429 23 I HN -0.139 nan 8.210 nan 0.000 0.558 24 P HA 0.002 nan 4.420 nan 0.000 0.265 24 P C -0.248 177.022 177.300 -0.050 0.000 1.193 24 P CA -0.068 63.002 63.100 -0.050 0.000 0.765 24 P CB 0.730 32.401 31.700 -0.048 0.000 0.823 25 V N 6.124 125.996 119.914 -0.069 0.000 2.485 25 V HA 0.064 4.183 4.120 -0.002 0.000 0.287 25 V C -1.306 174.747 176.094 -0.069 0.000 1.022 25 V CA -0.800 61.451 62.300 -0.082 0.000 1.067 25 V CB -0.250 31.453 31.823 -0.201 0.000 0.967 25 V HN 0.618 nan 8.190 nan 0.000 0.479 26 P HA 0.271 nan 4.420 nan 0.000 0.279 26 P C -0.708 176.568 177.300 -0.040 0.000 1.239 26 P CA -0.587 62.487 63.100 -0.043 0.000 0.789 26 P CB 0.815 32.495 31.700 -0.034 0.000 0.933 27 K N 3.747 124.122 120.400 -0.042 0.000 2.276 27 K HA 0.276 4.595 4.320 -0.002 0.000 0.285 27 K C -1.900 174.686 176.600 -0.022 0.000 1.062 27 K CA -1.505 54.761 56.287 -0.035 0.000 0.918 27 K CB 0.271 32.749 32.500 -0.035 0.000 1.055 27 K HN 0.435 nan 8.250 nan 0.000 0.477 28 P HA 0.073 nan 4.420 nan 0.000 0.268 28 P C -0.544 176.749 177.300 -0.011 0.000 1.205 28 P CA -0.213 62.879 63.100 -0.013 0.000 0.771 28 P CB 0.666 32.350 31.700 -0.026 0.000 0.858 29 K N 1.434 121.832 120.400 -0.003 0.000 2.120 29 K HA 0.379 4.698 4.320 -0.002 0.000 0.245 29 K C 1.594 178.189 176.600 -0.009 0.000 1.024 29 K CA 0.057 56.343 56.287 -0.002 0.000 0.906 29 K CB -0.248 32.257 32.500 0.009 0.000 1.051 29 K HN 0.400 nan 8.250 nan 0.000 0.491 30 A N 1.476 124.294 122.820 -0.004 0.000 2.076 30 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 30 A C 1.132 178.715 177.584 -0.002 0.000 1.160 30 A CA 2.030 54.066 52.037 -0.001 0.000 0.653 30 A CB -0.741 18.261 19.000 0.004 0.000 0.801 30 A HN 0.795 nan 8.150 nan 0.000 0.455 31 N N -0.630 118.067 118.700 -0.006 0.000 2.230 31 N HA 0.058 4.797 4.740 -0.002 0.000 0.202 31 N C -0.346 175.139 175.510 -0.040 0.000 1.119 31 N CA -0.003 53.043 53.050 -0.007 0.000 0.851 31 N CB 0.351 38.839 38.487 0.001 0.000 0.990 31 N HN 0.532 nan 8.380 nan 0.000 0.497 32 E N 0.782 120.948 120.200 -0.057 0.000 2.256 32 E HA 0.427 4.776 4.350 -0.002 0.000 0.267 32 E C -0.591 175.922 176.600 -0.145 0.000 0.892 32 E CA -0.797 55.544 56.400 -0.097 0.000 0.775 32 E CB 2.617 32.288 29.700 -0.048 0.000 1.207 32 E HN 0.093 nan 8.360 nan 0.000 0.420 33 L N 2.125 123.205 121.223 -0.238 0.000 2.399 33 L HA 0.338 4.677 4.340 -0.002 0.000 0.266 33 L C -0.369 176.411 176.870 -0.149 0.000 1.114 33 L CA -0.777 53.898 54.840 -0.275 0.000 0.804 33 L CB 0.365 42.119 42.059 -0.509 0.000 1.146 33 L HN 0.270 nan 8.230 nan 0.000 0.451 34 L N 3.466 124.630 121.223 -0.098 0.000 2.287 34 L HA 0.536 4.875 4.340 -0.002 0.000 0.287 34 L C -0.631 176.233 176.870 -0.010 0.000 1.022 34 L CA 0.151 54.976 54.840 -0.026 0.000 0.814 34 L CB 0.938 43.002 42.059 0.007 0.000 1.217 34 L HN 0.323 nan 8.230 nan 0.000 0.420 35 I N 4.654 125.226 120.570 0.003 0.000 2.406 35 I HA 0.306 4.475 4.170 -0.002 0.000 0.290 35 I C 0.114 176.236 176.117 0.008 0.000 0.999 35 I CA -0.454 60.839 61.300 -0.013 0.000 1.124 35 I CB 1.581 39.542 38.000 -0.065 0.000 1.289 35 I HN 0.617 nan 8.210 nan 0.000 0.441 36 N N 6.310 124.988 118.700 -0.036 0.000 2.508 36 N HA 0.166 4.905 4.740 -0.002 0.000 0.253 36 N C -0.619 174.756 175.510 -0.226 0.000 1.145 36 N CA -0.454 52.426 53.050 -0.284 0.000 0.973 36 N CB 0.662 38.971 38.487 -0.295 0.000 1.305 36 N HN 0.346 nan 8.380 nan 0.000 0.506 37 V N 4.941 124.733 119.914 -0.202 0.000 2.458 37 V HA -0.047 4.072 4.120 -0.002 0.000 0.287 37 V C 1.445 177.421 176.094 -0.197 0.000 1.009 37 V CA 0.210 62.429 62.300 -0.135 0.000 1.091 37 V CB 0.796 32.577 31.823 -0.070 0.000 0.960 37 V HN 0.665 nan 8.190 nan 0.000 0.476 38 K N 3.869 124.158 120.400 -0.185 0.000 2.098 38 K HA 0.119 4.438 4.320 -0.002 0.000 0.203 38 K C -0.180 176.104 176.600 -0.528 0.000 1.051 38 K CA 1.196 57.276 56.287 -0.344 0.000 0.957 38 K CB 0.169 32.513 32.500 -0.259 0.000 0.738 38 K HN 0.628 nan 8.250 nan 0.000 0.447 39 Y N -1.089 119.174 120.300 -0.061 0.000 2.504 39 Y HA 0.311 4.860 4.550 -0.001 0.000 0.344 39 Y C -0.323 175.576 175.900 -0.003 0.000 1.023 39 Y CA -0.840 57.244 58.100 -0.028 0.000 1.020 39 Y CB 2.338 40.772 38.460 -0.045 0.000 1.282 39 Y HN -0.251 nan 8.280 nan 0.000 0.454 40 S N 0.710 116.545 115.700 0.224 0.000 2.548 40 S HA 0.805 5.274 4.470 -0.002 0.000 0.286 40 S C -0.394 174.325 174.600 0.198 0.000 1.098 40 S CA -0.463 57.852 58.200 0.192 0.000 0.930 40 S CB 1.201 64.567 63.200 0.278 0.000 1.070 40 S HN 0.986 nan 8.310 nan 0.000 0.480 41 G N 1.201 110.068 108.800 0.112 0.000 2.476 41 G HA2 0.550 4.509 3.960 -0.002 0.000 0.269 41 G HA3 0.550 4.509 3.960 -0.002 0.000 0.269 41 G C -1.035 173.983 174.900 0.196 0.000 1.195 41 G CA -0.412 44.742 45.100 0.090 0.000 0.843 41 G HN 0.830 nan 8.290 nan 0.000 0.545 42 V N 1.015 121.040 119.914 0.184 0.000 2.443 42 V HA 0.498 4.617 4.120 -0.002 0.000 0.293 42 V C 0.335 176.485 176.094 0.094 0.000 1.021 42 V CA -0.987 61.438 62.300 0.207 0.000 0.848 42 V CB 0.267 32.162 31.823 0.119 0.000 0.998 42 V HN 1.152 nan 8.190 nan 0.000 0.424 43 C N 2.415 121.762 119.300 0.077 0.000 3.108 43 C HA 0.660 5.119 4.460 -0.002 0.000 0.321 43 C C 1.449 176.423 174.990 -0.026 0.000 1.357 43 C CA -0.453 58.613 59.018 0.080 0.000 1.562 43 C CB 1.418 29.257 27.740 0.164 0.000 2.003 43 C HN 0.886 nan 8.230 nan 0.000 0.460 44 H N 0.110 119.123 119.070 -0.095 0.000 2.545 44 H HA 0.021 4.576 4.556 -0.002 0.000 0.282 44 H C 1.953 176.938 175.328 -0.571 0.000 1.020 44 H CA 1.857 57.727 56.048 -0.296 0.000 1.243 44 H CB -0.401 29.226 29.762 -0.224 0.000 1.377 44 H HN 0.802 nan 8.280 nan 0.000 0.581 45 T N 0.377 114.819 114.554 -0.186 0.000 2.803 45 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 45 T C 1.364 175.898 174.700 -0.276 0.000 1.052 45 T CA 1.517 63.439 62.100 -0.296 0.000 1.136 45 T CB -0.155 68.396 68.868 -0.529 0.000 0.864 45 T HN 0.520 nan 8.240 nan 0.000 0.467 46 D N 0.702 121.036 120.400 -0.110 0.000 2.218 46 D HA -0.023 4.615 4.640 -0.002 0.000 0.204 46 D C 1.980 178.142 176.300 -0.231 0.000 0.976 46 D CA 0.533 54.524 54.000 -0.015 0.000 0.853 46 D CB -0.165 40.701 40.800 0.109 0.000 0.939 46 D HN 0.258 nan 8.370 nan 0.000 0.481 47 L N 0.485 121.420 121.223 -0.480 0.000 2.072 47 L HA -0.098 4.241 4.340 -0.002 0.000 0.205 47 L C 1.949 178.639 176.870 -0.301 0.000 1.079 47 L CA 1.675 56.262 54.840 -0.422 0.000 0.752 47 L CB -0.450 41.273 42.059 -0.560 0.000 0.906 47 L HN 0.046 nan 8.230 nan 0.000 0.436 48 H N -1.279 117.657 119.070 -0.223 0.000 2.456 48 H HA -0.022 4.533 4.556 -0.002 0.000 0.296 48 H C 2.081 177.376 175.328 -0.056 0.000 1.079 48 H CA 0.894 56.788 56.048 -0.257 0.000 1.322 48 H CB -0.200 29.151 29.762 -0.685 0.000 1.388 48 H HN 0.478 nan 8.280 nan 0.000 0.538 49 A N 0.487 123.400 122.820 0.154 0.000 1.930 49 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 49 A C 1.925 179.653 177.584 0.240 0.000 1.176 49 A CA 0.992 53.215 52.037 0.310 0.000 0.632 49 A CB -0.655 18.619 19.000 0.458 0.000 0.819 49 A HN 0.616 nan 8.150 nan 0.000 0.445 50 W N 0.180 121.453 121.300 -0.045 0.000 2.523 50 W HA 0.018 4.676 4.660 -0.002 0.000 0.278 50 W C 1.961 178.409 176.519 -0.118 0.000 1.236 50 W CA 1.590 58.844 57.345 -0.152 0.000 1.306 50 W CB -0.396 28.936 29.460 -0.213 0.000 1.101 50 W HN 0.530 nan 8.180 nan 0.000 0.577 51 H N -0.957 117.852 119.070 -0.435 0.000 2.448 51 H HA 0.126 4.681 4.556 -0.002 0.000 0.292 51 H C 1.610 176.572 175.328 -0.611 0.000 1.035 51 H CA 1.041 56.532 56.048 -0.929 0.000 1.349 51 H CB -0.221 29.260 29.762 -0.469 0.000 1.425 51 H HN 0.120 nan 8.280 nan 0.000 0.539 52 G N 1.862 110.628 108.800 -0.057 0.000 2.212 52 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.255 52 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.255 52 G C 0.303 175.300 174.900 0.162 0.000 1.062 52 G CA 0.548 45.684 45.100 0.060 0.000 0.815 52 G HN 0.368 nan 8.290 nan 0.000 0.497 53 D N -0.664 119.865 120.400 0.215 0.000 2.097 53 D HA -0.051 4.588 4.640 -0.002 0.000 0.195 53 D C 1.284 177.850 176.300 0.444 0.000 0.989 53 D CA 0.940 55.121 54.000 0.302 0.000 0.827 53 D CB -0.009 40.984 40.800 0.321 0.000 0.966 53 D HN 0.534 nan 8.370 nan 0.000 0.456 54 W N 1.344 122.738 121.300 0.156 0.000 2.170 54 W HA 0.234 4.893 4.660 -0.002 0.000 0.336 54 W C -1.421 175.212 176.519 0.190 0.000 1.283 54 W CA -2.194 55.233 57.345 0.136 0.000 1.224 54 W CB -0.642 28.889 29.460 0.118 0.000 1.132 54 W HN -0.045 nan 8.180 nan 0.000 0.571 55 P HA 0.161 nan 4.420 nan 0.000 0.249 55 P C -0.187 177.251 177.300 0.229 0.000 1.544 55 P CA 0.372 63.602 63.100 0.217 0.000 0.932 55 P CB -0.011 31.757 31.700 0.113 0.000 1.524 56 L N 1.299 122.741 121.223 0.366 0.000 2.603 56 L HA 0.376 4.715 4.340 -0.002 0.000 0.242 56 L C -2.154 174.896 176.870 0.300 0.000 1.169 56 L CA -2.093 52.961 54.840 0.356 0.000 1.029 56 L CB 0.599 42.929 42.059 0.452 0.000 1.361 56 L HN -0.220 nan 8.230 nan 0.000 0.439 57 P HA -0.143 nan 4.420 nan 0.000 0.257 57 P C 0.093 177.329 177.300 -0.106 0.000 1.144 57 P CA 0.297 63.417 63.100 0.033 0.000 0.761 57 P CB -0.009 31.718 31.700 0.046 0.000 0.734 58 V N 1.170 120.918 119.914 -0.276 0.000 3.032 58 V HA 0.020 4.139 4.120 -0.002 0.000 0.307 58 V C 0.629 176.631 176.094 -0.154 0.000 1.097 58 V CA -0.560 61.504 62.300 -0.393 0.000 1.191 58 V CB -0.239 31.414 31.823 -0.282 0.000 0.964 58 V HN 0.533 nan 8.190 nan 0.000 0.494 59 K N 4.303 124.624 120.400 -0.132 0.000 2.349 59 K HA 0.563 4.882 4.320 -0.002 0.000 0.288 59 K C -0.846 175.692 176.600 -0.103 0.000 1.058 59 K CA -0.173 56.063 56.287 -0.084 0.000 0.953 59 K CB 0.546 33.004 32.500 -0.069 0.000 0.997 59 K HN 0.701 nan 8.250 nan 0.000 0.477 60 L N 5.012 126.193 121.223 -0.071 0.000 2.307 60 L HA 0.483 4.822 4.340 -0.002 0.000 0.282 60 L C -1.822 174.998 176.870 -0.084 0.000 1.051 60 L CA -2.265 52.530 54.840 -0.074 0.000 0.804 60 L CB 0.901 42.959 42.059 -0.002 0.000 1.197 60 L HN 0.692 nan 8.230 nan 0.000 0.431 61 P HA 0.441 nan 4.420 nan 0.000 0.276 61 P C -1.229 175.835 177.300 -0.395 0.000 1.244 61 P CA -0.603 62.320 63.100 -0.295 0.000 0.801 61 P CB 1.096 32.520 31.700 -0.460 0.000 1.006 62 L N 1.219 122.061 121.223 -0.635 0.000 2.354 62 L HA 0.519 4.858 4.340 -0.002 0.000 0.269 62 L C -1.201 175.092 176.870 -0.962 0.000 1.005 62 L CA -0.791 53.630 54.840 -0.700 0.000 0.819 62 L CB 2.310 44.027 42.059 -0.571 0.000 1.311 62 L HN 0.073 nan 8.230 nan 0.000 0.423 63 V N 4.544 124.169 119.914 -0.481 0.000 2.334 63 V HA 0.650 4.768 4.120 -0.002 0.000 0.281 63 V C 0.850 176.949 176.094 0.008 0.000 1.016 63 V CA -0.178 61.982 62.300 -0.233 0.000 0.832 63 V CB 0.647 32.407 31.823 -0.104 0.000 0.999 63 V HN 0.937 nan 8.190 nan 0.000 0.439 64 G N 2.985 111.999 108.800 0.355 0.000 2.525 64 G HA2 0.593 4.552 3.960 -0.002 0.000 0.276 64 G HA3 0.593 4.552 3.960 -0.002 0.000 0.276 64 G C 0.362 175.102 174.900 -0.267 0.000 1.388 64 G CA 0.136 45.497 45.100 0.435 0.000 1.050 64 G HN 1.689 nan 8.290 nan 0.000 0.520 65 G N -1.926 106.481 108.800 -0.655 0.000 2.785 65 G HA2 0.235 4.194 3.960 -0.002 0.000 0.686 65 G HA3 0.235 4.194 3.960 -0.002 0.000 0.686 65 G C -0.087 174.640 174.900 -0.289 0.000 1.155 65 G CA 0.362 44.703 45.100 -1.264 0.000 0.760 65 G HN 1.920 nan 8.290 nan 0.000 0.624 66 H N -0.406 118.550 119.070 -0.190 0.000 3.109 66 H HA 0.302 4.857 4.556 -0.002 0.000 0.248 66 H C 0.032 175.380 175.328 0.033 0.000 1.177 66 H CA 0.335 56.398 56.048 0.024 0.000 0.977 66 H CB 0.341 30.263 29.762 0.267 0.000 2.165 66 H HN 0.637 nan 8.280 nan 0.000 0.693 67 E N 1.319 121.354 120.200 -0.274 0.000 4.052 67 E HA 0.309 4.658 4.350 -0.002 0.000 0.219 67 E C 0.021 176.579 176.600 -0.069 0.000 1.166 67 E CA -0.635 55.672 56.400 -0.156 0.000 1.338 67 E CB 1.208 30.783 29.700 -0.207 0.000 1.212 67 E HN 0.417 nan 8.360 nan 0.000 0.432 68 G N 1.102 109.875 108.800 -0.044 0.000 2.333 68 G HA2 0.472 4.431 3.960 -0.002 0.000 0.290 68 G HA3 0.472 4.431 3.960 -0.002 0.000 0.290 68 G C -0.289 174.605 174.900 -0.010 0.000 1.150 68 G CA -0.388 44.701 45.100 -0.017 0.000 0.895 68 G HN 0.297 nan 8.290 nan 0.000 0.444 69 A N 2.282 125.103 122.820 0.003 0.000 2.285 69 A HA 0.929 5.248 4.320 -0.002 0.000 0.310 69 A C 0.459 178.023 177.584 -0.032 0.000 1.266 69 A CA 0.053 52.078 52.037 -0.019 0.000 0.832 69 A CB 1.183 20.162 19.000 -0.035 0.000 1.163 69 A HN 1.451 nan 8.150 nan 0.000 0.499 70 G N -0.143 108.621 108.800 -0.061 0.000 2.749 70 G HA2 0.565 4.524 3.960 -0.002 0.000 0.300 70 G HA3 0.565 4.524 3.960 -0.002 0.000 0.300 70 G C -1.678 173.212 174.900 -0.016 0.000 1.352 70 G CA -0.449 44.608 45.100 -0.071 0.000 0.789 70 G HN 0.850 nan 8.290 nan 0.000 0.509 71 V N 0.477 120.401 119.914 0.018 0.000 2.417 71 V HA 0.409 4.528 4.120 -0.002 0.000 0.291 71 V C 0.151 176.299 176.094 0.090 0.000 1.024 71 V CA -0.649 61.730 62.300 0.132 0.000 0.861 71 V CB 1.537 33.447 31.823 0.144 0.000 0.985 71 V HN 0.555 nan 8.190 nan 0.000 0.436 72 V N 5.843 125.829 119.914 0.119 0.000 2.479 72 V HA 0.098 4.216 4.120 -0.002 0.000 0.281 72 V C 0.797 176.941 176.094 0.083 0.000 1.031 72 V CA 0.635 62.969 62.300 0.057 0.000 1.038 72 V CB 1.310 33.163 31.823 0.049 0.000 0.981 72 V HN 0.704 nan 8.190 nan 0.000 0.478 73 V N 4.007 123.963 119.914 0.070 0.000 3.502 73 V HA 0.614 4.733 4.120 -0.002 0.000 0.288 73 V C 0.695 176.826 176.094 0.061 0.000 1.461 73 V CA 1.010 63.365 62.300 0.092 0.000 1.029 73 V CB 0.584 32.502 31.823 0.158 0.000 0.843 73 V HN 0.963 nan 8.190 nan 0.000 0.438 74 G N 0.888 109.707 108.800 0.032 0.000 2.579 74 G HA2 0.613 4.572 3.960 -0.002 0.000 0.292 74 G HA3 0.613 4.572 3.960 -0.002 0.000 0.292 74 G C -1.288 173.598 174.900 -0.023 0.000 1.484 74 G CA -0.385 44.720 45.100 0.009 0.000 0.813 74 G HN 0.322 nan 8.290 nan 0.000 0.515 75 M N 0.411 119.999 119.600 -0.020 0.000 2.413 75 M HA 0.689 5.168 4.480 -0.002 0.000 0.287 75 M C 0.177 176.464 176.300 -0.022 0.000 1.186 75 M CA -0.791 54.484 55.300 -0.043 0.000 0.927 75 M CB 1.764 34.340 32.600 -0.040 0.000 1.715 75 M HN 1.120 nan 8.290 nan 0.000 0.478 76 G N 1.364 110.145 108.800 -0.031 0.000 2.562 76 G HA2 0.106 4.065 3.960 -0.002 0.000 0.233 76 G HA3 0.106 4.065 3.960 -0.002 0.000 0.233 76 G C 0.645 175.547 174.900 0.004 0.000 1.266 76 G CA 0.278 45.369 45.100 -0.014 0.000 0.852 76 G HN 1.065 nan 8.290 nan 0.000 0.581 77 E N 0.407 120.611 120.200 0.007 0.000 2.396 77 E HA -0.201 4.148 4.350 -0.002 0.000 0.200 77 E C 1.174 177.788 176.600 0.023 0.000 1.023 77 E CA 1.211 57.620 56.400 0.015 0.000 0.857 77 E CB -0.005 29.701 29.700 0.011 0.000 0.775 77 E HN 0.588 nan 8.360 nan 0.000 0.525 78 N N 0.575 119.289 118.700 0.024 0.000 2.171 78 N HA 0.066 4.805 4.740 -0.002 0.000 0.212 78 N C -0.436 175.103 175.510 0.048 0.000 1.184 78 N CA -0.103 52.966 53.050 0.031 0.000 0.888 78 N CB 1.004 39.505 38.487 0.023 0.000 1.038 78 N HN -0.056 nan 8.380 nan 0.000 0.517 79 V N 1.849 121.795 119.914 0.054 0.000 2.811 79 V HA 0.149 4.267 4.120 -0.002 0.000 0.302 79 V C 0.173 176.355 176.094 0.146 0.000 1.063 79 V CA 0.295 62.650 62.300 0.091 0.000 1.088 79 V CB 1.243 33.099 31.823 0.054 0.000 0.982 79 V HN 0.073 nan 8.190 nan 0.000 0.485 80 K N 1.840 122.365 120.400 0.208 0.000 2.385 80 K HA 0.633 4.952 4.320 -0.002 0.000 0.248 80 K C 0.624 177.381 176.600 0.261 0.000 0.955 80 K CA -0.164 56.238 56.287 0.192 0.000 0.816 80 K CB 1.871 34.445 32.500 0.123 0.000 1.250 80 K HN 0.931 nan 8.250 nan 0.000 0.434 81 G N 1.164 110.047 108.800 0.138 0.000 2.198 81 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 81 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 81 G C -1.075 173.767 174.900 -0.096 0.000 1.025 81 G CA 0.202 45.306 45.100 0.007 0.000 0.769 81 G HN 0.513 nan 8.290 nan 0.000 0.507 82 W N -0.725 120.631 121.300 0.094 0.000 3.032 82 W HA 0.699 5.358 4.660 -0.001 0.000 0.335 82 W C 0.113 176.664 176.519 0.054 0.000 1.154 82 W CA -1.021 56.374 57.345 0.083 0.000 1.204 82 W CB 1.569 31.061 29.460 0.053 0.000 1.416 82 W HN -0.023 nan 8.180 nan 0.000 0.521 83 K N 2.809 123.412 120.400 0.338 0.000 2.371 83 K HA 0.435 4.754 4.320 -0.002 0.000 0.251 83 K C -0.563 176.166 176.600 0.215 0.000 0.934 83 K CA -1.200 55.209 56.287 0.204 0.000 0.798 83 K CB 2.212 34.783 32.500 0.117 0.000 1.204 83 K HN 0.190 nan 8.250 nan 0.000 0.427 84 I N 2.038 122.692 120.570 0.141 0.000 2.826 84 I HA -0.102 4.067 4.170 -0.002 0.000 0.295 84 I C 1.462 177.648 176.117 0.114 0.000 1.213 84 I CA 1.590 62.958 61.300 0.114 0.000 1.436 84 I CB -0.360 37.687 38.000 0.079 0.000 1.348 84 I HN 1.095 nan 8.210 nan 0.000 0.570 85 G N 5.180 114.056 108.800 0.127 0.000 2.194 85 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.236 85 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.236 85 G C 0.194 175.175 174.900 0.136 0.000 0.987 85 G CA -0.254 44.917 45.100 0.118 0.000 0.635 85 G HN 0.543 nan 8.290 nan 0.000 0.520 86 D N 0.096 120.617 120.400 0.201 0.000 2.400 86 D HA 0.341 4.979 4.640 -0.002 0.000 0.238 86 D C 0.220 176.746 176.300 0.376 0.000 1.157 86 D CA 0.255 54.406 54.000 0.252 0.000 0.889 86 D CB 0.269 41.307 40.800 0.397 0.000 1.199 86 D HN 0.087 nan 8.370 nan 0.000 0.436 87 Y N 0.334 120.754 120.300 0.200 0.000 2.336 87 Y HA 0.444 4.993 4.550 -0.002 0.000 0.335 87 Y C 0.628 176.668 175.900 0.233 0.000 1.046 87 Y CA -1.301 56.901 58.100 0.169 0.000 1.198 87 Y CB 0.636 39.171 38.460 0.126 0.000 1.182 87 Y HN 0.226 nan 8.280 nan 0.000 0.502 88 A N 2.130 125.131 122.820 0.303 0.000 2.380 88 A HA 0.866 5.185 4.320 -0.002 0.000 0.315 88 A C -0.130 177.508 177.584 0.090 0.000 1.101 88 A CA -0.389 51.779 52.037 0.218 0.000 0.771 88 A CB 1.247 20.248 19.000 0.001 0.000 1.287 88 A HN 0.820 nan 8.150 nan 0.000 0.436 89 G N 0.872 109.723 108.800 0.085 0.000 2.574 89 G HA2 0.552 4.511 3.960 -0.002 0.000 0.306 89 G HA3 0.552 4.511 3.960 -0.002 0.000 0.306 89 G C -0.704 174.208 174.900 0.020 0.000 1.334 89 G CA -0.404 44.719 45.100 0.039 0.000 0.954 89 G HN 0.637 nan 8.290 nan 0.000 0.500 90 I N 2.143 122.710 120.570 -0.006 0.000 2.352 90 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 90 I C 0.471 176.604 176.117 0.027 0.000 1.036 90 I CA -0.202 61.090 61.300 -0.013 0.000 1.336 90 I CB 1.155 39.133 38.000 -0.035 0.000 1.407 90 I HN 0.251 nan 8.210 nan 0.000 0.497 91 K N 4.778 125.213 120.400 0.058 0.000 2.245 91 K HA 0.195 4.514 4.320 -0.002 0.000 0.234 91 K C 0.724 177.445 176.600 0.201 0.000 1.021 91 K CA -0.732 55.639 56.287 0.141 0.000 0.898 91 K CB 1.491 34.068 32.500 0.129 0.000 1.163 91 K HN 0.637 nan 8.250 nan 0.000 0.459 92 W N 1.654 123.011 121.300 0.095 0.000 2.302 92 W HA -0.208 4.451 4.660 -0.001 0.000 0.320 92 W C 0.180 176.690 176.519 -0.014 0.000 1.241 92 W CA 1.083 58.433 57.345 0.009 0.000 1.264 92 W CB -0.013 29.373 29.460 -0.124 0.000 1.154 92 W HN 0.342 nan 8.180 nan 0.000 0.483 93 L N 2.978 124.148 121.223 -0.088 0.000 2.342 93 L HA 0.021 4.360 4.340 -0.002 0.000 0.285 93 L C 1.152 177.943 176.870 -0.132 0.000 1.095 93 L CA 0.344 55.067 54.840 -0.196 0.000 0.843 93 L CB 0.271 42.294 42.059 -0.061 0.000 1.201 93 L HN -0.006 nan 8.230 nan 0.000 0.445 94 N N 2.912 121.490 118.700 -0.203 0.000 2.197 94 N HA 0.072 4.811 4.740 -0.002 0.000 0.184 94 N C 0.426 175.842 175.510 -0.157 0.000 1.030 94 N CA 0.977 53.904 53.050 -0.206 0.000 0.851 94 N CB 0.476 38.769 38.487 -0.323 0.000 1.003 94 N HN 0.662 nan 8.380 nan 0.000 0.430 95 G N -0.763 107.964 108.800 -0.122 0.000 2.660 95 G HA2 0.468 4.427 3.960 -0.002 0.000 0.290 95 G HA3 0.468 4.427 3.960 -0.002 0.000 0.290 95 G C -1.596 173.293 174.900 -0.019 0.000 1.432 95 G CA -0.160 44.904 45.100 -0.060 0.000 0.807 95 G HN 0.337 nan 8.290 nan 0.000 0.485 96 S N -2.261 113.450 115.700 0.018 0.000 2.685 96 S HA 0.438 4.907 4.470 -0.002 0.000 0.282 96 S C 1.370 176.007 174.600 0.062 0.000 1.159 96 S CA 0.104 58.337 58.200 0.056 0.000 0.833 96 S CB 0.989 64.230 63.200 0.068 0.000 1.151 96 S HN 1.973 nan 8.310 nan 0.000 0.485 97 C N 0.230 119.583 119.300 0.089 0.000 2.450 97 C HA 0.295 4.754 4.460 -0.002 0.000 0.279 97 C C 1.839 176.852 174.990 0.038 0.000 1.335 97 C CA 0.686 59.731 59.018 0.045 0.000 1.749 97 C CB -1.769 25.997 27.740 0.042 0.000 1.963 97 C HN 0.867 nan 8.230 nan 0.000 0.501 98 M N -0.529 119.107 119.600 0.061 0.000 2.682 98 M HA -0.251 4.228 4.480 -0.002 0.000 0.196 98 M C 0.499 176.823 176.300 0.041 0.000 0.542 98 M CA 0.963 56.295 55.300 0.053 0.000 0.593 98 M CB -1.940 30.687 32.600 0.046 0.000 2.183 98 M HN 0.836 nan 8.290 nan 0.000 0.663 99 A N -0.465 122.381 122.820 0.043 0.000 2.585 99 A HA 0.503 4.822 4.320 -0.002 0.000 0.281 99 A C -0.017 177.591 177.584 0.040 0.000 0.945 99 A CA 0.230 52.285 52.037 0.030 0.000 1.031 99 A CB 0.229 19.237 19.000 0.013 0.000 1.221 99 A HN 0.892 nan 8.150 nan 0.000 0.496 100 C N -1.656 117.677 119.300 0.055 0.000 3.080 100 C HA 0.689 5.148 4.460 -0.002 0.000 0.307 100 C C 1.466 176.452 174.990 -0.006 0.000 1.311 100 C CA 0.111 59.159 59.018 0.050 0.000 1.533 100 C CB 1.273 29.095 27.740 0.137 0.000 1.970 100 C HN 0.762 nan 8.230 nan 0.000 0.467 101 E N 0.578 120.702 120.200 -0.127 0.000 2.171 101 E HA -0.273 4.076 4.350 -0.002 0.000 0.197 101 E C 0.919 177.379 176.600 -0.233 0.000 0.997 101 E CA 2.006 58.258 56.400 -0.247 0.000 0.810 101 E CB -0.387 29.058 29.700 -0.425 0.000 0.738 101 E HN 0.859 nan 8.360 nan 0.000 0.467 102 Y N 0.566 120.890 120.300 0.039 0.000 2.269 102 Y HA -0.002 4.547 4.550 -0.002 0.000 0.294 102 Y C 2.670 178.599 175.900 0.048 0.000 1.120 102 Y CA 0.499 58.624 58.100 0.042 0.000 1.159 102 Y CB -0.607 37.880 38.460 0.044 0.000 1.024 102 Y HN 0.182 nan 8.280 nan 0.000 0.532 103 C N 0.276 119.694 119.300 0.197 0.000 2.419 103 C HA -0.151 4.308 4.460 -0.002 0.000 0.281 103 C C 2.289 177.333 174.990 0.089 0.000 1.336 103 C CA 1.101 60.198 59.018 0.131 0.000 1.770 103 C CB -0.929 26.879 27.740 0.113 0.000 1.929 103 C HN 0.560 nan 8.230 nan 0.000 0.509 104 E N 0.057 120.294 120.200 0.062 0.000 2.358 104 E HA 0.016 4.365 4.350 -0.002 0.000 0.195 104 E C 1.326 177.951 176.600 0.041 0.000 1.010 104 E CA 0.574 56.998 56.400 0.039 0.000 0.856 104 E CB 0.039 29.747 29.700 0.013 0.000 0.795 104 E HN 0.629 nan 8.360 nan 0.000 0.504 105 L N -0.351 120.906 121.223 0.057 0.000 2.769 105 L HA 0.270 4.609 4.340 -0.002 0.000 0.240 105 L C 0.896 177.812 176.870 0.077 0.000 1.163 105 L CA -0.102 54.773 54.840 0.059 0.000 0.962 105 L CB 0.522 42.614 42.059 0.055 0.000 1.258 105 L HN 0.213 nan 8.230 nan 0.000 0.513 106 G N 0.738 109.589 108.800 0.084 0.000 2.198 106 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 106 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 106 G C 0.219 175.183 174.900 0.106 0.000 1.025 106 G CA 0.492 45.646 45.100 0.090 0.000 0.769 106 G HN 0.614 nan 8.290 nan 0.000 0.507 107 N N 0.198 118.976 118.700 0.131 0.000 2.480 107 N HA 0.169 4.908 4.740 -0.002 0.000 0.281 107 N C 1.698 177.305 175.510 0.162 0.000 1.381 107 N CA 0.181 53.323 53.050 0.153 0.000 0.903 107 N CB 0.240 38.842 38.487 0.192 0.000 1.274 107 N HN 0.574 nan 8.380 nan 0.000 0.505 108 E N -0.074 120.208 120.200 0.137 0.000 2.204 108 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 108 E C 1.593 178.253 176.600 0.101 0.000 0.989 108 E CA 0.962 57.438 56.400 0.126 0.000 0.824 108 E CB -0.238 29.524 29.700 0.102 0.000 0.756 108 E HN 0.313 nan 8.360 nan 0.000 0.477 109 S N 1.006 116.777 115.700 0.117 0.000 2.493 109 S HA -0.149 4.320 4.470 -0.002 0.000 0.243 109 S C 1.257 175.937 174.600 0.134 0.000 0.991 109 S CA 1.267 59.561 58.200 0.157 0.000 0.957 109 S CB -0.552 62.807 63.200 0.265 0.000 0.756 109 S HN 0.279 nan 8.310 nan 0.000 0.521 110 N N -0.005 118.714 118.700 0.031 0.000 2.280 110 N HA 0.218 4.957 4.740 -0.002 0.000 0.192 110 N C 0.136 175.508 175.510 -0.231 0.000 1.109 110 N CA -0.010 52.936 53.050 -0.173 0.000 0.855 110 N CB 0.436 38.693 38.487 -0.384 0.000 0.974 110 N HN 0.497 nan 8.380 nan 0.000 0.482 111 C N 2.209 121.493 119.300 -0.027 0.000 2.648 111 C HA 0.149 4.608 4.460 -0.002 0.000 0.419 111 C C -0.703 174.282 174.990 -0.009 0.000 1.352 111 C CA -1.602 57.453 59.018 0.062 0.000 1.816 111 C CB 0.474 28.290 27.740 0.127 0.000 2.598 111 C HN 0.380 nan 8.230 nan 0.000 0.598 112 P HA -0.107 nan 4.420 nan 0.000 0.226 112 P C 0.523 177.575 177.300 -0.413 0.000 1.146 112 P CA 1.677 64.643 63.100 -0.224 0.000 0.773 112 P CB -0.181 31.365 31.700 -0.258 0.000 0.772 113 H N -1.603 117.489 119.070 0.036 0.000 2.785 113 H HA 0.384 4.939 4.556 -0.002 0.000 0.268 113 H C 0.480 175.819 175.328 0.017 0.000 1.153 113 H CA -0.573 55.494 56.048 0.031 0.000 1.111 113 H CB 0.448 30.232 29.762 0.036 0.000 1.633 113 H HN 0.040 nan 8.280 nan 0.000 0.576 114 A N 1.761 124.621 122.820 0.066 0.000 2.553 114 A HA -0.052 4.267 4.320 -0.002 0.000 0.258 114 A C 0.328 177.900 177.584 -0.020 0.000 1.069 114 A CA 0.271 52.318 52.037 0.017 0.000 0.767 114 A CB -0.082 18.913 19.000 -0.008 0.000 0.997 114 A HN 0.207 nan 8.150 nan 0.000 0.512 115 D N 2.155 122.535 120.400 -0.033 0.000 2.256 115 D HA 0.508 5.147 4.640 -0.002 0.000 0.250 115 D C -0.609 175.579 176.300 -0.186 0.000 1.093 115 D CA 0.165 54.134 54.000 -0.053 0.000 0.882 115 D CB 0.746 41.540 40.800 -0.011 0.000 1.185 115 D HN 0.458 nan 8.370 nan 0.000 0.437 116 L N 2.075 123.170 121.223 -0.212 0.000 2.381 116 L HA 0.307 4.646 4.340 -0.002 0.000 0.274 116 L C 0.218 176.938 176.870 -0.250 0.000 0.988 116 L CA -0.938 53.599 54.840 -0.506 0.000 0.824 116 L CB 1.965 43.501 42.059 -0.873 0.000 1.263 116 L HN 0.144 nan 8.230 nan 0.000 0.410 117 S N 1.548 117.110 115.700 -0.230 0.000 2.510 117 S HA 0.382 4.851 4.470 -0.002 0.000 0.279 117 S C 1.014 175.705 174.600 0.150 0.000 1.284 117 S CA 0.300 58.506 58.200 0.011 0.000 1.059 117 S CB 1.024 64.242 63.200 0.029 0.000 0.901 117 S HN 1.068 nan 8.310 nan 0.000 0.491 118 G N 1.434 110.338 108.800 0.173 0.000 2.198 118 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 118 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 118 G C -0.177 174.966 174.900 0.404 0.000 1.042 118 G CA 0.754 46.005 45.100 0.251 0.000 0.791 118 G HN 0.811 nan 8.290 nan 0.000 0.502 119 Y N -1.602 118.784 120.300 0.145 0.000 3.297 119 Y HA 0.149 4.698 4.550 -0.002 0.000 0.165 119 Y C 2.391 178.341 175.900 0.083 0.000 0.957 119 Y CA 1.774 59.966 58.100 0.153 0.000 1.825 119 Y CB -0.058 38.478 38.460 0.127 0.000 1.403 119 Y HN 0.483 nan 8.280 nan 0.000 0.297 120 T N -1.994 112.698 114.554 0.229 0.000 3.015 120 T HA 0.212 4.561 4.350 -0.002 0.000 0.250 120 T C -0.018 174.732 174.700 0.083 0.000 1.057 120 T CA 0.588 62.761 62.100 0.123 0.000 1.066 120 T CB -0.145 68.819 68.868 0.159 0.000 0.959 120 T HN 0.345 nan 8.240 nan 0.000 0.488 121 H N 0.676 119.743 119.070 -0.006 0.000 2.600 121 H HA 0.445 5.000 4.556 -0.002 0.000 0.357 121 H C -1.213 174.094 175.328 -0.034 0.000 1.106 121 H CA -0.799 55.230 56.048 -0.031 0.000 1.193 121 H CB 1.189 30.925 29.762 -0.044 0.000 1.594 121 H HN -0.051 nan 8.280 nan 0.000 0.526 122 D N 3.040 123.338 120.400 -0.170 0.000 2.451 122 D HA 0.070 4.709 4.640 -0.002 0.000 0.254 122 D C 0.670 177.047 176.300 0.127 0.000 1.204 122 D CA 0.868 54.833 54.000 -0.058 0.000 0.896 122 D CB 1.074 41.779 40.800 -0.158 0.000 1.136 122 D HN 0.728 nan 8.370 nan 0.000 0.499 123 G N 0.694 109.534 108.800 0.066 0.000 2.773 123 G HA2 0.179 4.138 3.960 -0.002 0.000 0.186 123 G HA3 0.179 4.138 3.960 -0.002 0.000 0.186 123 G C 1.036 175.924 174.900 -0.019 0.000 1.411 123 G CA 0.113 45.232 45.100 0.031 0.000 1.054 123 G HN 0.403 nan 8.290 nan 0.000 0.579 124 S N -0.998 114.628 115.700 -0.124 0.000 2.501 124 S HA 0.136 4.605 4.470 -0.002 0.000 0.220 124 S C 0.624 175.275 174.600 0.084 0.000 0.997 124 S CA 0.055 58.218 58.200 -0.063 0.000 0.919 124 S CB -0.099 63.041 63.200 -0.100 0.000 0.778 124 S HN 0.150 nan 8.310 nan 0.000 0.523 125 F N 3.160 123.156 119.950 0.076 0.000 2.662 125 F HA 0.555 5.081 4.527 -0.002 0.000 0.365 125 F C 0.586 176.412 175.800 0.043 0.000 1.222 125 F CA -0.613 57.426 58.000 0.065 0.000 1.315 125 F CB -1.429 37.630 39.000 0.099 0.000 1.711 125 F HN 0.377 nan 8.300 nan 0.000 0.651 126 Q N 0.887 120.802 119.800 0.191 0.000 2.598 126 Q HA 0.078 4.417 4.340 -0.002 0.000 0.237 126 Q C 0.128 176.152 176.000 0.041 0.000 0.914 126 Q CA -0.331 55.532 55.803 0.100 0.000 1.065 126 Q CB 0.971 29.755 28.738 0.076 0.000 1.586 126 Q HN 0.592 nan 8.270 nan 0.000 0.484 127 Q N 1.873 121.678 119.800 0.009 0.000 2.451 127 Q HA 0.057 4.396 4.340 -0.002 0.000 0.206 127 Q C -0.677 175.096 176.000 -0.379 0.000 0.947 127 Q CA 0.774 56.483 55.803 -0.157 0.000 0.937 127 Q CB 0.346 28.994 28.738 -0.150 0.000 1.025 127 Q HN 0.492 nan 8.270 nan 0.000 0.511 128 Y N 0.208 120.504 120.300 -0.007 0.000 2.359 128 Y HA 0.579 5.129 4.550 -0.001 0.000 0.336 128 Y C -0.726 175.165 175.900 -0.014 0.000 1.098 128 Y CA -0.872 57.219 58.100 -0.015 0.000 1.272 128 Y CB 1.659 40.106 38.460 -0.021 0.000 1.112 128 Y HN 0.158 nan 8.280 nan 0.000 0.481 129 A N 1.515 124.397 122.820 0.104 0.000 2.374 129 A HA 0.844 5.163 4.320 -0.002 0.000 0.317 129 A C -0.101 177.518 177.584 0.058 0.000 1.094 129 A CA -0.730 51.351 52.037 0.073 0.000 0.765 129 A CB 0.877 19.906 19.000 0.047 0.000 1.268 129 A HN 0.532 nan 8.150 nan 0.000 0.438 130 T N -0.780 113.829 114.554 0.091 0.000 2.928 130 T HA 0.804 5.153 4.350 -0.002 0.000 0.284 130 T C -0.129 174.593 174.700 0.037 0.000 1.008 130 T CA 0.041 62.183 62.100 0.069 0.000 1.057 130 T CB 1.539 70.471 68.868 0.108 0.000 1.018 130 T HN 2.037 nan 8.240 nan 0.000 0.493 131 A N 1.507 124.264 122.820 -0.105 0.000 2.594 131 A HA 0.580 4.899 4.320 -0.002 0.000 0.295 131 A C -0.941 176.513 177.584 -0.217 0.000 1.071 131 A CA -0.953 50.947 52.037 -0.228 0.000 0.685 131 A CB 1.498 20.378 19.000 -0.201 0.000 1.285 131 A HN 0.882 nan 8.150 nan 0.000 0.405 132 D N 1.771 122.042 120.400 -0.215 0.000 2.434 132 D HA 0.401 5.040 4.640 -0.002 0.000 0.252 132 D C 1.329 177.552 176.300 -0.129 0.000 1.185 132 D CA 0.825 54.742 54.000 -0.137 0.000 0.886 132 D CB 1.259 42.002 40.800 -0.096 0.000 1.148 132 D HN 0.690 nan 8.370 nan 0.000 0.483 133 A N 3.642 126.373 122.820 -0.149 0.000 1.917 133 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 133 A C 2.358 180.036 177.584 0.157 0.000 1.182 133 A CA 1.653 53.577 52.037 -0.189 0.000 0.633 133 A CB -0.737 18.150 19.000 -0.189 0.000 0.819 133 A HN 0.554 nan 8.150 nan 0.000 0.448 134 V N -0.155 119.847 119.914 0.146 0.000 2.278 134 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 134 V C 2.635 178.846 176.094 0.195 0.000 1.062 134 V CA 2.280 64.695 62.300 0.191 0.000 1.038 134 V CB -0.675 31.217 31.823 0.116 0.000 0.646 134 V HN 0.593 nan 8.190 nan 0.000 0.447 135 Q N -0.801 119.067 119.800 0.113 0.000 2.376 135 Q HA 0.276 4.615 4.340 -0.002 0.000 0.206 135 Q C 1.200 177.269 176.000 0.115 0.000 0.921 135 Q CA 0.651 56.514 55.803 0.099 0.000 0.911 135 Q CB -0.129 28.628 28.738 0.032 0.000 1.032 135 Q HN 0.646 nan 8.270 nan 0.000 0.510 136 A N 1.327 124.203 122.820 0.093 0.000 2.520 136 A HA 0.349 4.668 4.320 -0.002 0.000 0.235 136 A C 0.140 177.846 177.584 0.203 0.000 1.065 136 A CA 0.423 52.509 52.037 0.083 0.000 0.764 136 A CB 0.097 19.051 19.000 -0.076 0.000 1.002 136 A HN 0.263 nan 8.150 nan 0.000 0.502 137 A N 2.501 125.422 122.820 0.168 0.000 2.450 137 A HA 0.406 4.724 4.320 -0.002 0.000 0.255 137 A C 0.211 177.935 177.584 0.233 0.000 1.096 137 A CA -0.228 51.931 52.037 0.203 0.000 0.778 137 A CB -0.234 18.851 19.000 0.143 0.000 1.031 137 A HN 0.826 nan 8.150 nan 0.000 0.494 138 H N 3.361 122.541 119.070 0.183 0.000 2.872 138 H HA 0.206 4.761 4.556 -0.002 0.000 0.273 138 H C -0.325 175.060 175.328 0.095 0.000 1.205 138 H CA 0.076 56.160 56.048 0.061 0.000 1.342 138 H CB 0.224 29.877 29.762 -0.182 0.000 1.469 138 H HN 0.513 nan 8.280 nan 0.000 0.487 139 I N 5.752 126.473 120.570 0.251 0.000 2.471 139 I HA 0.078 4.247 4.170 -0.002 0.000 0.286 139 I C -1.884 174.379 176.117 0.244 0.000 1.079 139 I CA -1.838 59.608 61.300 0.243 0.000 1.398 139 I CB 0.647 38.799 38.000 0.253 0.000 1.403 139 I HN 0.229 nan 8.210 nan 0.000 0.530 140 P HA 0.022 nan 4.420 nan 0.000 0.269 140 P C -1.050 176.320 177.300 0.118 0.000 1.215 140 P CA -0.472 62.700 63.100 0.119 0.000 0.780 140 P CB 0.346 32.109 31.700 0.106 0.000 0.898 141 Q N 1.050 120.835 119.800 -0.025 0.000 2.428 141 Q HA 0.330 4.669 4.340 -0.002 0.000 0.276 141 Q C 1.005 177.009 176.000 0.006 0.000 1.059 141 Q CA 0.362 56.071 55.803 -0.157 0.000 0.923 141 Q CB -0.771 27.858 28.738 -0.182 0.000 1.283 141 Q HN 0.793 nan 8.270 nan 0.000 0.447 142 G N 0.938 109.762 108.800 0.040 0.000 2.198 142 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 142 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 142 G C -0.293 174.736 174.900 0.216 0.000 1.025 142 G CA 0.262 45.442 45.100 0.133 0.000 0.769 142 G HN 0.815 nan 8.290 nan 0.000 0.507 143 T N 0.496 115.270 114.554 0.366 0.000 2.837 143 T HA 0.414 4.763 4.350 -0.002 0.000 0.285 143 T C 0.021 174.878 174.700 0.261 0.000 0.984 143 T CA -0.239 62.066 62.100 0.343 0.000 1.049 143 T CB 1.650 70.728 68.868 0.351 0.000 0.947 143 T HN 0.241 nan 8.240 nan 0.000 0.472 144 D N 2.822 123.359 120.400 0.227 0.000 2.349 144 D HA 0.047 4.685 4.640 -0.002 0.000 0.266 144 D C 1.129 177.420 176.300 -0.016 0.000 1.293 144 D CA -0.089 53.971 54.000 0.100 0.000 0.926 144 D CB 0.321 41.189 40.800 0.113 0.000 1.090 144 D HN 0.448 nan 8.370 nan 0.000 0.502 145 L N 3.236 124.388 121.223 -0.118 0.000 2.201 145 L HA -0.108 4.231 4.340 -0.002 0.000 0.212 145 L C 2.345 179.049 176.870 -0.276 0.000 1.105 145 L CA 0.867 55.603 54.840 -0.174 0.000 0.775 145 L CB -0.326 41.648 42.059 -0.142 0.000 0.913 145 L HN 0.419 nan 8.230 nan 0.000 0.440 146 A N -0.500 121.938 122.820 -0.636 0.000 1.855 146 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 146 A C 2.264 179.635 177.584 -0.355 0.000 1.191 146 A CA 1.126 52.635 52.037 -0.880 0.000 0.613 146 A CB -0.390 17.903 19.000 -1.177 0.000 0.829 146 A HN 0.323 nan 8.150 nan 0.000 0.442 147 Q N -0.667 119.005 119.800 -0.213 0.000 2.167 147 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 147 Q C 2.111 178.017 176.000 -0.156 0.000 0.970 147 Q CA 1.430 57.200 55.803 -0.057 0.000 0.855 147 Q CB -0.379 28.448 28.738 0.149 0.000 0.911 147 Q HN 0.474 nan 8.270 nan 0.000 0.438 148 V N 0.588 120.294 119.914 -0.346 0.000 2.951 148 V HA -0.059 4.060 4.120 -0.002 0.000 0.255 148 V C 2.041 177.919 176.094 -0.361 0.000 1.088 148 V CA 1.214 63.090 62.300 -0.707 0.000 1.109 148 V CB -0.366 31.054 31.823 -0.672 0.000 0.724 148 V HN 0.294 nan 8.190 nan 0.000 0.471 149 A N 1.120 123.815 122.820 -0.209 0.000 1.883 149 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 149 A C 0.406 177.940 177.584 -0.083 0.000 1.186 149 A CA 2.185 54.156 52.037 -0.110 0.000 0.624 149 A CB -1.948 17.026 19.000 -0.045 0.000 0.822 149 A HN 0.593 nan 8.150 nan 0.000 0.444 150 P HA -0.111 nan 4.420 nan 0.000 0.220 150 P C 1.193 178.488 177.300 -0.008 0.000 1.148 150 P CA 0.638 63.723 63.100 -0.025 0.000 0.803 150 P CB -0.101 31.596 31.700 -0.005 0.000 0.782 151 I N -1.078 119.457 120.570 -0.059 0.000 2.567 151 I HA -0.160 4.009 4.170 -0.002 0.000 0.257 151 I C 2.044 178.176 176.117 0.025 0.000 1.184 151 I CA 1.212 62.509 61.300 -0.006 0.000 1.451 151 I CB -1.369 36.548 38.000 -0.137 0.000 1.089 151 I HN 0.039 nan 8.210 nan 0.000 0.441 152 L N -0.915 120.303 121.223 -0.008 0.000 2.456 152 L HA -0.206 4.133 4.340 -0.002 0.000 0.224 152 L C 2.333 179.248 176.870 0.074 0.000 1.148 152 L CA 0.594 55.450 54.840 0.027 0.000 0.825 152 L CB -0.062 42.000 42.059 0.005 0.000 0.937 152 L HN 0.439 nan 8.230 nan 0.000 0.450 153 C N -2.210 117.136 119.300 0.076 0.000 2.794 153 C HA 0.342 4.801 4.460 -0.002 0.000 0.443 153 C C 2.756 177.802 174.990 0.093 0.000 1.484 153 C CA 0.521 59.609 59.018 0.116 0.000 2.501 153 C CB -0.232 27.612 27.740 0.173 0.000 2.715 153 C HN 0.376 nan 8.230 nan 0.000 0.570 154 A N 0.723 123.600 122.820 0.094 0.000 1.970 154 A HA 0.249 4.568 4.320 -0.002 0.000 0.216 154 A C 2.214 179.881 177.584 0.137 0.000 1.170 154 A CA 2.063 54.163 52.037 0.106 0.000 0.645 154 A CB -1.239 17.826 19.000 0.107 0.000 0.816 154 A HN 0.792 nan 8.150 nan 0.000 0.447 155 G N 0.264 109.164 108.800 0.167 0.000 2.404 155 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.214 155 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.214 155 G C 1.490 176.454 174.900 0.107 0.000 1.189 155 G CA 1.094 46.377 45.100 0.306 0.000 0.789 155 G HN 0.450 nan 8.290 nan 0.000 0.533 156 I N 0.827 121.443 120.570 0.078 0.000 2.315 156 I HA -0.122 4.046 4.170 -0.002 0.000 0.248 156 I C 2.946 179.088 176.117 0.042 0.000 1.117 156 I CA 1.250 62.581 61.300 0.051 0.000 1.404 156 I CB -0.567 37.485 38.000 0.087 0.000 1.071 156 I HN 0.056 nan 8.210 nan 0.000 0.419 157 T N 0.324 114.902 114.554 0.040 0.000 2.684 157 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 157 T C 1.980 176.690 174.700 0.017 0.000 1.036 157 T CA 1.655 63.770 62.100 0.024 0.000 1.148 157 T CB -0.335 68.550 68.868 0.028 0.000 0.863 157 T HN 0.200 nan 8.240 nan 0.000 0.436 158 V N 0.235 120.166 119.914 0.028 0.000 2.719 158 V HA -0.051 4.068 4.120 -0.002 0.000 0.252 158 V C 1.970 178.031 176.094 -0.054 0.000 1.065 158 V CA 1.196 63.515 62.300 0.032 0.000 1.086 158 V CB -0.540 31.354 31.823 0.118 0.000 0.700 158 V HN 0.594 nan 8.190 nan 0.000 0.467 159 Y N 1.929 122.013 120.300 -0.361 0.000 2.145 159 Y HA -0.226 4.323 4.550 -0.002 0.000 0.286 159 Y C 2.446 178.232 175.900 -0.190 0.000 1.145 159 Y CA 2.563 60.369 58.100 -0.490 0.000 1.148 159 Y CB -0.398 37.597 38.460 -0.775 0.000 0.981 159 Y HN 0.322 nan 8.280 nan 0.000 0.507 160 K N 0.700 120.952 120.400 -0.246 0.000 2.097 160 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 160 K C 2.080 178.574 176.600 -0.176 0.000 1.049 160 K CA 1.564 57.704 56.287 -0.246 0.000 0.933 160 K CB -0.699 31.764 32.500 -0.061 0.000 0.717 160 K HN 0.326 nan 8.250 nan 0.000 0.442 161 A N 0.442 123.203 122.820 -0.099 0.000 1.969 161 A HA -0.007 4.311 4.320 -0.002 0.000 0.218 161 A C 2.124 179.673 177.584 -0.059 0.000 1.169 161 A CA 1.200 53.208 52.037 -0.048 0.000 0.635 161 A CB -0.499 18.500 19.000 -0.002 0.000 0.810 161 A HN 0.335 nan 8.150 nan 0.000 0.445 162 L N -1.047 120.127 121.223 -0.081 0.000 2.109 162 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 162 L C 2.450 179.275 176.870 -0.076 0.000 1.086 162 L CA 1.288 56.107 54.840 -0.035 0.000 0.760 162 L CB -0.225 41.876 42.059 0.070 0.000 0.910 162 L HN 0.287 nan 8.230 nan 0.000 0.437 163 K N -0.860 119.417 120.400 -0.205 0.000 2.362 163 K HA -0.074 4.245 4.320 -0.002 0.000 0.200 163 K C 2.093 178.637 176.600 -0.092 0.000 1.046 163 K CA 0.860 57.041 56.287 -0.177 0.000 0.952 163 K CB 0.125 32.423 32.500 -0.337 0.000 0.753 163 K HN 0.140 nan 8.250 nan 0.000 0.466 164 S N 0.033 115.683 115.700 -0.084 0.000 2.458 164 S HA 0.035 4.504 4.470 -0.002 0.000 0.223 164 S C 1.632 176.209 174.600 -0.040 0.000 1.019 164 S CA 0.570 58.742 58.200 -0.047 0.000 0.937 164 S CB 0.302 63.482 63.200 -0.034 0.000 0.788 164 S HN 0.374 nan 8.310 nan 0.000 0.511 165 A N 1.603 124.391 122.820 -0.054 0.000 2.248 165 A HA 0.071 4.390 4.320 -0.002 0.000 0.210 165 A C 0.925 178.473 177.584 -0.060 0.000 1.174 165 A CA 0.715 52.716 52.037 -0.059 0.000 0.750 165 A CB -0.722 18.230 19.000 -0.079 0.000 0.780 165 A HN 0.540 nan 8.150 nan 0.000 0.478 166 N N -2.108 116.568 118.700 -0.041 0.000 2.754 166 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 166 N C -0.586 174.930 175.510 0.011 0.000 1.093 166 N CA 0.730 53.776 53.050 -0.006 0.000 0.699 166 N CB -1.971 36.516 38.487 0.000 0.000 1.016 166 N HN 0.486 nan 8.380 nan 0.000 0.552 167 L N -0.122 121.074 121.223 -0.044 0.000 2.399 167 L HA 0.541 4.880 4.340 -0.002 0.000 0.265 167 L C 1.091 178.047 176.870 0.143 0.000 1.089 167 L CA -0.515 54.307 54.840 -0.030 0.000 0.802 167 L CB 0.964 42.651 42.059 -0.620 0.000 1.180 167 L HN 0.119 nan 8.230 nan 0.000 0.454 168 M N 0.846 120.548 119.600 0.171 0.000 2.762 168 M HA 0.576 5.055 4.480 -0.002 0.000 0.306 168 M C 0.008 176.338 176.300 0.050 0.000 1.223 168 M CA -0.643 54.653 55.300 -0.007 0.000 0.896 168 M CB 1.787 34.202 32.600 -0.308 0.000 1.684 168 M HN 0.661 nan 8.290 nan 0.000 0.491 169 A N 0.348 123.187 122.820 0.031 0.000 2.406 169 A HA 0.532 4.851 4.320 -0.002 0.000 0.243 169 A C 1.150 178.643 177.584 -0.153 0.000 1.082 169 A CA 0.591 52.627 52.037 -0.001 0.000 0.786 169 A CB -0.617 18.343 19.000 -0.067 0.000 1.029 169 A HN 1.220 nan 8.150 nan 0.000 0.495 170 G N -0.167 108.563 108.800 -0.117 0.000 2.336 170 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.233 170 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.233 170 G C 0.329 175.121 174.900 -0.179 0.000 1.053 170 G CA 0.624 45.620 45.100 -0.173 0.000 0.625 170 G HN 1.108 nan 8.290 nan 0.000 0.511 171 H N -1.054 117.906 119.070 -0.183 0.000 2.607 171 H HA 0.412 4.967 4.556 -0.002 0.000 0.367 171 H C -0.288 174.998 175.328 -0.071 0.000 1.181 171 H CA -0.414 55.440 56.048 -0.323 0.000 1.402 171 H CB 0.529 29.985 29.762 -0.509 0.000 1.474 171 H HN 0.326 nan 8.280 nan 0.000 0.596 172 W N 1.883 123.439 121.300 0.426 0.000 2.338 172 W HA 0.358 5.017 4.660 -0.002 0.000 0.307 172 W C -0.662 175.985 176.519 0.214 0.000 1.167 172 W CA -0.399 57.133 57.345 0.312 0.000 1.208 172 W CB 1.027 30.647 29.460 0.268 0.000 1.228 172 W HN 0.168 nan 8.180 nan 0.000 0.499 173 V N 4.684 124.838 119.914 0.400 0.000 2.448 173 V HA 0.802 4.921 4.120 -0.002 0.000 0.295 173 V C -0.328 175.948 176.094 0.304 0.000 1.025 173 V CA -0.793 61.662 62.300 0.259 0.000 0.859 173 V CB 0.930 32.830 31.823 0.129 0.000 0.988 173 V HN 0.551 nan 8.190 nan 0.000 0.431 174 A N 7.344 130.307 122.820 0.239 0.000 2.301 174 A HA 0.817 5.136 4.320 -0.002 0.000 0.298 174 A C -0.593 177.093 177.584 0.170 0.000 1.185 174 A CA -0.440 51.707 52.037 0.183 0.000 0.830 174 A CB 0.448 19.527 19.000 0.132 0.000 1.112 174 A HN 0.845 nan 8.150 nan 0.000 0.508 175 I N 2.691 123.346 120.570 0.142 0.000 2.390 175 I HA 0.217 4.386 4.170 -0.002 0.000 0.283 175 I C 0.315 176.481 176.117 0.082 0.000 1.016 175 I CA -0.020 61.361 61.300 0.135 0.000 1.151 175 I CB 1.919 40.025 38.000 0.178 0.000 1.293 175 I HN 0.614 nan 8.210 nan 0.000 0.458 176 S N 4.022 119.783 115.700 0.102 0.000 2.422 176 S HA 0.699 5.168 4.470 -0.002 0.000 0.298 176 S C 0.704 175.364 174.600 0.100 0.000 1.118 176 S CA -0.036 58.221 58.200 0.094 0.000 1.083 176 S CB 1.228 64.514 63.200 0.144 0.000 0.971 176 S HN 1.146 nan 8.310 nan 0.000 0.478 177 G N 1.725 110.588 108.800 0.105 0.000 2.173 177 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.174 177 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.174 177 G C 0.748 175.709 174.900 0.102 0.000 1.025 177 G CA -0.116 45.054 45.100 0.117 0.000 0.706 177 G HN 1.309 nan 8.290 nan 0.000 0.499 178 A N -0.020 122.843 122.820 0.071 0.000 1.883 178 A HA 0.419 4.738 4.320 -0.002 0.000 0.217 178 A C 2.245 179.920 177.584 0.152 0.000 1.186 178 A CA 2.212 54.309 52.037 0.099 0.000 0.624 178 A CB -0.322 18.669 19.000 -0.015 0.000 0.822 178 A HN 2.002 nan 8.150 nan 0.000 0.444 179 A N -0.190 122.705 122.820 0.126 0.000 3.163 179 A HA 0.554 4.873 4.320 -0.002 0.000 0.283 179 A C 0.750 178.394 177.584 0.099 0.000 1.412 179 A CA 0.339 52.450 52.037 0.124 0.000 1.053 179 A CB -1.097 17.957 19.000 0.090 0.000 1.082 179 A HN 0.759 nan 8.150 nan 0.000 0.639 180 G N -1.491 107.373 108.800 0.107 0.000 2.932 180 G HA2 0.476 4.435 3.960 -0.002 0.000 0.283 180 G HA3 0.476 4.435 3.960 -0.002 0.000 0.283 180 G C 0.923 175.881 174.900 0.097 0.000 1.336 180 G CA 0.068 45.226 45.100 0.097 0.000 1.056 180 G HN 0.432 nan 8.290 nan 0.000 0.522 181 G N -0.483 108.372 108.800 0.092 0.000 2.480 181 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 181 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 181 G C 1.678 176.641 174.900 0.104 0.000 1.200 181 G CA 1.055 46.210 45.100 0.092 0.000 0.782 181 G HN 0.350 nan 8.290 nan 0.000 0.554 182 L N 1.216 122.503 121.223 0.107 0.000 2.109 182 L HA 0.160 4.499 4.340 -0.002 0.000 0.207 182 L C 3.089 180.040 176.870 0.136 0.000 1.086 182 L CA 1.493 56.405 54.840 0.119 0.000 0.760 182 L CB -0.611 41.510 42.059 0.103 0.000 0.910 182 L HN 0.286 nan 8.230 nan 0.000 0.437 183 G N -0.882 107.996 108.800 0.130 0.000 2.414 183 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 183 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 183 G C 1.733 176.737 174.900 0.174 0.000 1.188 183 G CA 0.951 46.140 45.100 0.148 0.000 0.783 183 G HN 0.481 nan 8.290 nan 0.000 0.537 184 S N 0.706 116.500 115.700 0.158 0.000 2.400 184 S HA 0.005 4.474 4.470 -0.002 0.000 0.232 184 S C 2.305 176.982 174.600 0.129 0.000 1.025 184 S CA 1.003 59.295 58.200 0.153 0.000 0.993 184 S CB -0.352 62.918 63.200 0.116 0.000 0.808 184 S HN 0.274 nan 8.310 nan 0.000 0.478 185 L N 1.030 122.336 121.223 0.139 0.000 2.093 185 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 185 L C 3.103 180.123 176.870 0.249 0.000 1.085 185 L CA 1.066 56.003 54.840 0.162 0.000 0.755 185 L CB -0.780 41.404 42.059 0.209 0.000 0.904 185 L HN 0.460 nan 8.230 nan 0.000 0.435 186 A N -0.327 122.635 122.820 0.238 0.000 1.898 186 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 186 A C 2.308 180.036 177.584 0.240 0.000 1.181 186 A CA 1.490 53.676 52.037 0.249 0.000 0.620 186 A CB -0.705 18.414 19.000 0.199 0.000 0.819 186 A HN 0.182 nan 8.150 nan 0.000 0.442 187 V N -0.124 119.921 119.914 0.218 0.000 2.332 187 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 187 V C 2.660 178.826 176.094 0.120 0.000 1.055 187 V CA 2.399 64.825 62.300 0.211 0.000 1.038 187 V CB -0.892 31.080 31.823 0.248 0.000 0.651 187 V HN 0.648 nan 8.190 nan 0.000 0.450 188 Q N -1.636 118.203 119.800 0.065 0.000 2.020 188 Q HA -0.153 4.186 4.340 -0.002 0.000 0.198 188 Q C 2.277 178.251 176.000 -0.043 0.000 0.974 188 Q CA 1.763 57.548 55.803 -0.031 0.000 0.829 188 Q CB -0.258 28.416 28.738 -0.107 0.000 0.894 188 Q HN 0.641 nan 8.270 nan 0.000 0.433 189 Y N 0.627 120.905 120.300 -0.036 0.000 2.151 189 Y HA -0.304 4.245 4.550 -0.002 0.000 0.284 189 Y C 2.340 178.165 175.900 -0.126 0.000 1.166 189 Y CA 1.280 59.283 58.100 -0.161 0.000 1.163 189 Y CB -0.725 37.681 38.460 -0.091 0.000 0.974 189 Y HN 0.172 nan 8.280 nan 0.000 0.511 190 A N -0.070 122.866 122.820 0.193 0.000 1.845 190 A HA -0.271 4.048 4.320 -0.002 0.000 0.215 190 A C 2.222 179.828 177.584 0.036 0.000 1.195 190 A CA 2.141 54.314 52.037 0.227 0.000 0.616 190 A CB -0.781 18.424 19.000 0.342 0.000 0.832 190 A HN 0.360 nan 8.150 nan 0.000 0.443 191 K N 0.218 120.645 120.400 0.044 0.000 2.059 191 K HA -0.130 4.189 4.320 -0.002 0.000 0.212 191 K C 1.865 178.429 176.600 -0.060 0.000 1.050 191 K CA 2.076 58.351 56.287 -0.019 0.000 0.927 191 K CB -0.598 31.887 32.500 -0.026 0.000 0.714 191 K HN 0.353 nan 8.250 nan 0.000 0.447 192 A N -0.063 122.741 122.820 -0.025 0.000 2.121 192 A HA -0.033 4.285 4.320 -0.002 0.000 0.218 192 A C 1.878 179.509 177.584 0.078 0.000 1.154 192 A CA 1.519 53.590 52.037 0.057 0.000 0.679 192 A CB -0.437 18.663 19.000 0.168 0.000 0.795 192 A HN 0.447 nan 8.150 nan 0.000 0.458 193 M N -1.664 117.863 119.600 -0.121 0.000 2.495 193 M HA 0.217 4.696 4.480 -0.002 0.000 0.237 193 M C 1.269 177.220 176.300 -0.582 0.000 1.131 193 M CA 0.801 55.929 55.300 -0.287 0.000 1.032 193 M CB 0.527 32.844 32.600 -0.473 0.000 1.513 193 M HN 0.566 nan 8.290 nan 0.000 0.488 194 G N -0.236 108.310 108.800 -0.424 0.000 2.159 194 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.227 194 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.227 194 G C -0.344 174.430 174.900 -0.209 0.000 0.986 194 G CA -0.563 44.367 45.100 -0.283 0.000 0.651 194 G HN 0.356 nan 8.290 nan 0.000 0.523 195 Y N 0.617 120.906 120.300 -0.018 0.000 2.300 195 Y HA 0.653 5.202 4.550 -0.002 0.000 0.328 195 Y C 1.352 177.194 175.900 -0.098 0.000 1.270 195 Y CA -1.292 56.785 58.100 -0.038 0.000 1.352 195 Y CB 0.510 38.996 38.460 0.044 0.000 1.286 195 Y HN 0.085 nan 8.280 nan 0.000 0.536 196 R N 1.079 121.549 120.500 -0.050 0.000 2.234 196 R HA 0.427 4.766 4.340 -0.002 0.000 0.324 196 R C -1.256 175.084 176.300 0.067 0.000 1.054 196 R CA -0.567 55.350 56.100 -0.306 0.000 0.912 196 R CB 0.573 30.155 30.300 -1.197 0.000 1.030 196 R HN 0.358 nan 8.270 nan 0.000 0.455 197 V N 6.025 126.059 119.914 0.200 0.000 2.348 197 V HA 0.188 4.307 4.120 -0.002 0.000 0.270 197 V C 0.106 176.558 176.094 0.597 0.000 1.037 197 V CA -0.535 61.998 62.300 0.389 0.000 0.872 197 V CB 1.042 33.046 31.823 0.303 0.000 1.002 197 V HN 0.599 nan 8.190 nan 0.000 0.464 198 L N 5.108 126.683 121.223 0.586 0.000 2.275 198 L HA 0.847 5.186 4.340 -0.002 0.000 0.288 198 L C 0.563 177.561 176.870 0.214 0.000 1.046 198 L CA 0.027 55.103 54.840 0.394 0.000 0.805 198 L CB 1.021 43.168 42.059 0.146 0.000 1.193 198 L HN 0.712 nan 8.230 nan 0.000 0.426 199 G N 5.616 114.400 108.800 -0.028 0.000 2.452 199 G HA2 0.643 4.602 3.960 -0.002 0.000 0.324 199 G HA3 0.643 4.602 3.960 -0.002 0.000 0.324 199 G C -1.135 173.420 174.900 -0.576 0.000 1.214 199 G CA -0.540 44.325 45.100 -0.392 0.000 0.947 199 G HN 0.574 nan 8.290 nan 0.000 0.478 200 I N 2.001 122.329 120.570 -0.403 0.000 2.410 200 I HA 0.434 4.603 4.170 -0.002 0.000 0.286 200 I C -0.955 174.948 176.117 -0.358 0.000 1.009 200 I CA -0.414 60.614 61.300 -0.453 0.000 1.111 200 I CB 2.012 39.871 38.000 -0.235 0.000 1.262 200 I HN 0.314 nan 8.210 nan 0.000 0.443 201 D N 3.415 123.412 120.400 -0.671 0.000 2.692 201 D HA 0.700 5.339 4.640 -0.002 0.000 0.290 201 D C -1.140 174.404 176.300 -1.260 0.000 1.281 201 D CA -0.326 53.247 54.000 -0.711 0.000 0.804 201 D CB 2.620 43.325 40.800 -0.158 0.000 1.331 201 D HN 0.576 nan 8.370 nan 0.000 0.432 202 G N -0.921 106.891 108.800 -1.647 0.000 2.740 202 G HA2 0.717 4.676 3.960 -0.002 0.000 0.296 202 G HA3 0.717 4.676 3.960 -0.002 0.000 0.296 202 G C -0.415 174.321 174.900 -0.274 0.000 1.439 202 G CA 0.052 44.537 45.100 -1.025 0.000 1.066 202 G HN 0.791 nan 8.290 nan 0.000 0.527 203 G N 0.706 109.468 108.800 -0.063 0.000 2.339 203 G HA2 0.379 4.338 3.960 -0.002 0.000 0.381 203 G HA3 0.379 4.338 3.960 -0.002 0.000 0.381 203 G C -0.901 173.995 174.900 -0.007 0.000 1.400 203 G CA -0.999 44.109 45.100 0.012 0.000 1.002 203 G HN 0.782 nan 8.290 nan 0.000 0.633 204 E N 0.073 120.274 120.200 0.003 0.000 2.417 204 E HA 0.421 4.770 4.350 -0.002 0.000 0.261 204 E C 1.323 177.902 176.600 -0.036 0.000 1.000 204 E CA 1.290 57.683 56.400 -0.012 0.000 0.919 204 E CB 0.667 30.368 29.700 0.002 0.000 0.955 204 E HN 2.240 nan 8.360 nan 0.000 0.455 205 G N 2.850 111.613 108.800 -0.062 0.000 2.168 205 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.263 205 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.263 205 G C 0.926 175.751 174.900 -0.125 0.000 0.977 205 G CA 0.719 45.772 45.100 -0.080 0.000 0.659 205 G HN 0.515 nan 8.290 nan 0.000 0.533 206 K N -0.120 120.174 120.400 -0.177 0.000 2.167 206 K HA 0.057 4.376 4.320 -0.002 0.000 0.203 206 K C 2.095 178.362 176.600 -0.556 0.000 1.052 206 K CA 1.122 57.264 56.287 -0.241 0.000 0.956 206 K CB -0.025 32.394 32.500 -0.134 0.000 0.735 206 K HN 0.548 nan 8.250 nan 0.000 0.451 207 E N 1.586 121.278 120.200 -0.847 0.000 2.051 207 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 207 E C 1.414 177.824 176.600 -0.317 0.000 0.991 207 E CA 1.508 57.305 56.400 -1.005 0.000 0.799 207 E CB 0.224 29.508 29.700 -0.693 0.000 0.748 207 E HN 0.229 nan 8.360 nan 0.000 0.449 208 E N 0.400 120.477 120.200 -0.204 0.000 2.107 208 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 208 E C 1.993 178.549 176.600 -0.074 0.000 0.982 208 E CA 0.602 56.940 56.400 -0.103 0.000 0.809 208 E CB -0.160 29.492 29.700 -0.081 0.000 0.756 208 E HN 0.198 nan 8.360 nan 0.000 0.459 209 L N -0.088 121.093 121.223 -0.069 0.000 2.083 209 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 209 L C 2.022 178.903 176.870 0.018 0.000 1.083 209 L CA 1.217 56.040 54.840 -0.027 0.000 0.752 209 L CB -0.219 41.831 42.059 -0.016 0.000 0.899 209 L HN 0.136 nan 8.230 nan 0.000 0.433 210 F N -0.251 119.613 119.950 -0.143 0.000 2.113 210 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 210 F C 2.533 178.306 175.800 -0.044 0.000 1.103 210 F CA 1.317 59.270 58.000 -0.079 0.000 1.248 210 F CB -0.269 38.662 39.000 -0.116 0.000 0.999 210 F HN -0.080 nan 8.300 nan 0.000 0.475 211 R N 0.472 120.875 120.500 -0.162 0.000 2.091 211 R HA -0.132 4.206 4.340 -0.002 0.000 0.238 211 R C 2.385 178.568 176.300 -0.194 0.000 1.136 211 R CA 1.567 57.539 56.100 -0.213 0.000 0.959 211 R CB -1.510 28.742 30.300 -0.081 0.000 0.856 211 R HN 0.485 nan 8.270 nan 0.000 0.437 212 S N 0.686 116.308 115.700 -0.130 0.000 2.607 212 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 212 S C 1.723 176.260 174.600 -0.105 0.000 0.969 212 S CA 0.446 58.586 58.200 -0.099 0.000 0.927 212 S CB -0.423 62.736 63.200 -0.068 0.000 0.772 212 S HN 0.521 nan 8.310 nan 0.000 0.533 213 I N -3.728 116.757 120.570 -0.141 0.000 4.009 213 I HA 0.629 4.798 4.170 -0.002 0.000 0.331 213 I C 1.074 177.086 176.117 -0.176 0.000 1.462 213 I CA -0.005 61.219 61.300 -0.127 0.000 1.117 213 I CB 0.074 38.031 38.000 -0.072 0.000 1.091 213 I HN 0.286 nan 8.210 nan 0.000 0.410 214 G N 1.149 109.801 108.800 -0.247 0.000 2.163 214 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.213 214 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.213 214 G C 0.613 175.318 174.900 -0.324 0.000 0.991 214 G CA -0.339 44.624 45.100 -0.230 0.000 0.653 214 G HN 0.834 nan 8.290 nan 0.000 0.518 215 G N -0.311 108.054 108.800 -0.724 0.000 2.441 215 G HA2 0.468 4.427 3.960 -0.002 0.000 0.243 215 G HA3 0.468 4.427 3.960 -0.002 0.000 0.243 215 G C 0.563 175.188 174.900 -0.458 0.000 1.281 215 G CA 0.733 45.234 45.100 -0.999 0.000 0.854 215 G HN 0.415 nan 8.290 nan 0.000 0.560 216 E N 0.739 120.974 120.200 0.059 0.000 2.099 216 E HA 0.064 4.413 4.350 -0.002 0.000 0.191 216 E C 0.250 177.079 176.600 0.382 0.000 0.962 216 E CA 0.254 56.772 56.400 0.197 0.000 0.826 216 E CB 0.399 30.233 29.700 0.223 0.000 0.788 216 E HN 0.255 nan 8.360 nan 0.000 0.461 217 V N 1.738 121.988 119.914 0.560 0.000 2.409 217 V HA 0.282 4.401 4.120 -0.002 0.000 0.291 217 V C -0.991 175.387 176.094 0.472 0.000 1.020 217 V CA -0.646 61.915 62.300 0.435 0.000 0.848 217 V CB 1.312 33.276 31.823 0.235 0.000 0.990 217 V HN 0.159 nan 8.190 nan 0.000 0.430 218 F N 6.418 126.475 119.950 0.179 0.000 2.436 218 F HA 0.676 5.202 4.527 -0.002 0.000 0.340 218 F C -0.438 175.274 175.800 -0.147 0.000 1.113 218 F CA -0.867 57.045 58.000 -0.147 0.000 1.022 218 F CB 1.088 40.037 39.000 -0.085 0.000 1.128 218 F HN 0.229 nan 8.300 nan 0.000 0.466 219 I N 5.231 125.273 120.570 -0.879 0.000 2.355 219 I HA 0.183 4.352 4.170 -0.002 0.000 0.288 219 I C -0.633 174.853 176.117 -1.051 0.000 0.999 219 I CA -0.678 60.207 61.300 -0.692 0.000 1.163 219 I CB 1.160 38.876 38.000 -0.474 0.000 1.316 219 I HN 0.460 nan 8.210 nan 0.000 0.454 220 D N 6.422 126.441 120.400 -0.635 0.000 2.380 220 D HA 0.136 4.775 4.640 -0.002 0.000 0.230 220 D C 0.941 177.110 176.300 -0.217 0.000 1.154 220 D CA -0.450 53.283 54.000 -0.445 0.000 0.859 220 D CB 0.657 41.444 40.800 -0.020 0.000 1.045 220 D HN 0.329 nan 8.370 nan 0.000 0.495 221 F N 1.867 121.701 119.950 -0.193 0.000 2.773 221 F HA 0.120 4.645 4.527 -0.002 0.000 0.299 221 F C 1.155 176.923 175.800 -0.053 0.000 1.204 221 F CA -0.038 57.892 58.000 -0.115 0.000 1.454 221 F CB -0.836 38.101 39.000 -0.104 0.000 1.117 221 F HN 0.144 nan 8.300 nan 0.000 0.590 222 T N -0.576 114.114 114.554 0.227 0.000 3.054 222 T HA 0.174 4.523 4.350 -0.002 0.000 0.255 222 T C 1.362 176.117 174.700 0.092 0.000 1.035 222 T CA 0.301 62.516 62.100 0.192 0.000 0.941 222 T CB 0.156 69.107 68.868 0.138 0.000 1.026 222 T HN 0.346 nan 8.240 nan 0.000 0.533 223 K N 0.166 120.600 120.400 0.056 0.000 2.550 223 K HA 0.211 4.530 4.320 -0.002 0.000 0.205 223 K C 0.131 176.738 176.600 0.012 0.000 1.429 223 K CA 0.002 56.307 56.287 0.030 0.000 0.997 223 K CB 1.006 33.521 32.500 0.026 0.000 1.328 223 K HN -0.027 nan 8.250 nan 0.000 0.546 224 E N 2.603 122.802 120.200 -0.001 0.000 2.081 224 E HA 0.055 4.403 4.350 -0.002 0.000 0.276 224 E C 0.516 177.110 176.600 -0.010 0.000 0.950 224 E CA -0.284 56.102 56.400 -0.023 0.000 0.776 224 E CB 1.078 30.737 29.700 -0.069 0.000 1.094 224 E HN 0.142 nan 8.360 nan 0.000 0.402 225 K N 2.911 123.305 120.400 -0.010 0.000 2.167 225 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 225 K C 0.121 176.712 176.600 -0.015 0.000 1.052 225 K CA 0.768 57.050 56.287 -0.008 0.000 0.956 225 K CB 0.243 32.739 32.500 -0.006 0.000 0.735 225 K HN 0.283 nan 8.250 nan 0.000 0.451 226 D N 1.282 121.668 120.400 -0.024 0.000 2.540 226 D HA 0.126 4.765 4.640 -0.002 0.000 0.251 226 D C 0.988 177.260 176.300 -0.046 0.000 1.159 226 D CA -0.481 53.503 54.000 -0.027 0.000 0.974 226 D CB 0.350 41.135 40.800 -0.026 0.000 0.996 226 D HN 0.033 nan 8.370 nan 0.000 0.512 227 I N 1.863 122.407 120.570 -0.043 0.000 2.118 227 I HA -0.260 3.909 4.170 -0.002 0.000 0.241 227 I C 2.298 178.348 176.117 -0.111 0.000 1.070 227 I CA 0.828 62.077 61.300 -0.085 0.000 1.327 227 I CB -0.802 37.174 38.000 -0.041 0.000 1.034 227 I HN 0.257 nan 8.210 nan 0.000 0.405 228 V N 1.167 121.086 119.914 0.009 0.000 2.287 228 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 228 V C 2.643 178.733 176.094 -0.006 0.000 1.053 228 V CA 2.212 64.567 62.300 0.092 0.000 1.027 228 V CB -1.460 30.435 31.823 0.120 0.000 0.646 228 V HN 0.546 nan 8.190 nan 0.000 0.447 229 G N -0.893 107.889 108.800 -0.031 0.000 2.408 229 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.217 229 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.217 229 G C 1.725 176.574 174.900 -0.086 0.000 1.150 229 G CA 0.913 45.985 45.100 -0.047 0.000 0.776 229 G HN 0.615 nan 8.290 nan 0.000 0.542 230 A N 0.060 122.812 122.820 -0.113 0.000 1.969 230 A HA 0.170 4.489 4.320 -0.002 0.000 0.218 230 A C 2.542 179.997 177.584 -0.215 0.000 1.169 230 A CA 1.573 53.521 52.037 -0.147 0.000 0.635 230 A CB -0.400 18.510 19.000 -0.149 0.000 0.810 230 A HN 0.226 nan 8.150 nan 0.000 0.445 231 V N -0.022 119.727 119.914 -0.275 0.000 2.379 231 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 231 V C 2.520 178.444 176.094 -0.284 0.000 1.044 231 V CA 1.711 63.786 62.300 -0.375 0.000 1.036 231 V CB -0.653 30.765 31.823 -0.674 0.000 0.664 231 V HN 0.560 nan 8.190 nan 0.000 0.453 232 L N -0.079 121.042 121.223 -0.171 0.000 2.046 232 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 232 L C 2.542 179.320 176.870 -0.154 0.000 1.077 232 L CA 1.917 56.679 54.840 -0.130 0.000 0.747 232 L CB -0.599 41.423 42.059 -0.062 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 K N 0.472 120.787 120.400 -0.142 0.000 1.991 233 K HA -0.226 4.093 4.320 -0.002 0.000 0.212 233 K C 2.184 178.680 176.600 -0.174 0.000 1.049 233 K CA 1.606 57.818 56.287 -0.125 0.000 0.932 233 K CB -0.224 32.217 32.500 -0.098 0.000 0.717 233 K HN 0.225 nan 8.250 nan 0.000 0.441 234 A N 0.628 123.301 122.820 -0.245 0.000 1.873 234 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 234 A C 2.237 179.477 177.584 -0.573 0.000 1.193 234 A CA 2.763 54.592 52.037 -0.346 0.000 0.629 234 A CB -1.424 17.338 19.000 -0.397 0.000 0.826 234 A HN 0.700 nan 8.150 nan 0.000 0.447 235 T N -4.493 109.628 114.554 -0.722 0.000 3.055 235 T HA 0.123 4.472 4.350 -0.002 0.000 0.265 235 T C 0.743 175.249 174.700 -0.323 0.000 1.111 235 T CA 1.212 62.754 62.100 -0.930 0.000 1.118 235 T CB -0.095 68.329 68.868 -0.739 0.000 0.909 235 T HN 0.527 nan 8.240 nan 0.000 0.501 236 D N 0.134 120.417 120.400 -0.194 0.000 3.099 236 D HA -0.098 4.541 4.640 -0.002 0.000 0.213 236 D C 0.858 177.126 176.300 -0.052 0.000 1.121 236 D CA 1.565 55.526 54.000 -0.065 0.000 0.951 236 D CB -1.442 39.375 40.800 0.028 0.000 1.102 236 D HN 0.810 nan 8.370 nan 0.000 0.423 237 G N -1.920 106.823 108.800 -0.095 0.000 4.106 237 G HA2 0.533 4.492 3.960 -0.002 0.000 0.220 237 G HA3 0.533 4.492 3.960 -0.002 0.000 0.220 237 G C 0.712 175.548 174.900 -0.108 0.000 0.853 237 G CA 0.712 45.765 45.100 -0.079 0.000 0.920 237 G HN 1.391 nan 8.290 nan 0.000 0.715 238 G N -0.772 107.940 108.800 -0.146 0.000 2.402 238 G HA2 0.526 4.485 3.960 -0.002 0.000 0.666 238 G HA3 0.526 4.485 3.960 -0.002 0.000 0.666 238 G C -0.164 174.632 174.900 -0.172 0.000 1.402 238 G CA 0.378 45.407 45.100 -0.119 0.000 0.920 238 G HN 1.817 nan 8.290 nan 0.000 0.651 239 A N 0.453 123.247 122.820 -0.042 0.000 2.409 239 A HA 0.631 4.950 4.320 -0.002 0.000 0.262 239 A C 1.086 178.646 177.584 -0.039 0.000 1.113 239 A CA 0.693 52.756 52.037 0.043 0.000 0.790 239 A CB 0.065 19.168 19.000 0.171 0.000 1.046 239 A HN 1.016 nan 8.150 nan 0.000 0.496 240 H N 2.099 121.194 119.070 0.042 0.000 2.352 240 H HA 0.084 4.639 4.556 -0.002 0.000 0.299 240 H C 1.395 176.676 175.328 -0.079 0.000 1.097 240 H CA 1.842 57.825 56.048 -0.109 0.000 1.311 240 H CB 0.108 29.664 29.762 -0.343 0.000 1.377 240 H HN 0.724 nan 8.280 nan 0.000 0.504 241 G N -0.743 108.113 108.800 0.093 0.000 2.498 241 G HA2 0.543 4.502 3.960 -0.002 0.000 0.312 241 G HA3 0.543 4.502 3.960 -0.002 0.000 0.312 241 G C -1.467 173.478 174.900 0.076 0.000 1.230 241 G CA -0.485 44.633 45.100 0.030 0.000 0.968 241 G HN 0.087 nan 8.290 nan 0.000 0.481 242 V N 2.072 122.016 119.914 0.052 0.000 2.569 242 V HA 0.339 4.457 4.120 -0.002 0.000 0.301 242 V C -0.873 175.258 176.094 0.061 0.000 1.044 242 V CA -0.805 61.549 62.300 0.090 0.000 0.874 242 V CB 1.681 33.544 31.823 0.068 0.000 1.002 242 V HN 0.612 nan 8.190 nan 0.000 0.424 243 I N 3.975 124.598 120.570 0.088 0.000 2.304 243 I HA 0.380 4.549 4.170 -0.002 0.000 0.291 243 I C 0.209 176.374 176.117 0.079 0.000 1.018 243 I CA -0.564 60.781 61.300 0.075 0.000 1.260 243 I CB 0.999 39.053 38.000 0.091 0.000 1.390 243 I HN 0.535 nan 8.210 nan 0.000 0.475 244 N N 6.306 125.038 118.700 0.054 0.000 2.602 244 N HA 0.148 4.887 4.740 -0.002 0.000 0.238 244 N C 0.888 176.429 175.510 0.052 0.000 1.084 244 N CA -0.014 53.066 53.050 0.050 0.000 0.952 244 N CB 1.800 40.299 38.487 0.020 0.000 1.244 244 N HN 0.476 nan 8.380 nan 0.000 0.512 245 V N -0.724 119.231 119.914 0.068 0.000 3.542 245 V HA 0.061 4.180 4.120 -0.002 0.000 0.296 245 V C 1.101 177.232 176.094 0.061 0.000 1.364 245 V CA -0.564 61.776 62.300 0.066 0.000 1.118 245 V CB -0.935 30.937 31.823 0.082 0.000 0.972 245 V HN 0.443 nan 8.190 nan 0.000 0.430 246 S N 0.530 116.266 115.700 0.060 0.000 2.563 246 S HA 0.114 4.583 4.470 -0.002 0.000 0.294 246 S C 1.044 175.662 174.600 0.030 0.000 1.279 246 S CA 0.132 58.365 58.200 0.056 0.000 1.069 246 S CB 1.251 64.479 63.200 0.048 0.000 0.828 246 S HN 0.270 nan 8.310 nan 0.000 0.497 247 V N 1.851 121.782 119.914 0.027 0.000 3.141 247 V HA 0.027 4.146 4.120 -0.002 0.000 0.265 247 V C 1.428 177.511 176.094 -0.018 0.000 1.126 247 V CA 1.170 63.472 62.300 0.003 0.000 1.141 247 V CB -1.238 30.588 31.823 0.005 0.000 0.743 247 V HN 0.924 nan 8.190 nan 0.000 0.492 248 S N -0.484 115.201 115.700 -0.025 0.000 2.549 248 S HA 0.325 4.794 4.470 -0.002 0.000 0.297 248 S C 0.778 175.360 174.600 -0.029 0.000 1.115 248 S CA -0.623 57.553 58.200 -0.041 0.000 1.059 248 S CB 2.029 65.187 63.200 -0.070 0.000 1.046 248 S HN 0.419 nan 8.310 nan 0.000 0.506 249 E N 2.370 122.550 120.200 -0.034 0.000 2.250 249 E HA 0.066 4.415 4.350 -0.002 0.000 0.192 249 E C 1.991 178.570 176.600 -0.036 0.000 0.986 249 E CA 0.763 57.143 56.400 -0.033 0.000 0.849 249 E CB -0.113 29.567 29.700 -0.033 0.000 0.797 249 E HN 0.750 nan 8.360 nan 0.000 0.482 250 A N 1.591 124.388 122.820 -0.038 0.000 1.969 250 A HA -0.000 4.319 4.320 -0.002 0.000 0.218 250 A C 2.360 179.927 177.584 -0.028 0.000 1.169 250 A CA 1.337 53.352 52.037 -0.037 0.000 0.635 250 A CB -0.373 18.601 19.000 -0.043 0.000 0.810 250 A HN 0.260 nan 8.150 nan 0.000 0.445 251 A N -0.033 122.774 122.820 -0.021 0.000 1.930 251 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 251 A C 2.069 179.655 177.584 0.003 0.000 1.175 251 A CA 1.433 53.478 52.037 0.014 0.000 0.627 251 A CB -0.509 18.504 19.000 0.023 0.000 0.815 251 A HN 0.475 nan 8.150 nan 0.000 0.443 252 I N -0.596 119.961 120.570 -0.022 0.000 2.163 252 I HA -0.216 3.953 4.170 -0.002 0.000 0.240 252 I C 2.639 178.707 176.117 -0.082 0.000 1.081 252 I CA 1.529 62.801 61.300 -0.047 0.000 1.353 252 I CB -0.245 37.731 38.000 -0.039 0.000 1.054 252 I HN 0.391 nan 8.210 nan 0.000 0.407 253 E N 1.666 121.826 120.200 -0.066 0.000 2.049 253 E HA -0.295 4.054 4.350 -0.002 0.000 0.198 253 E C 2.170 178.708 176.600 -0.103 0.000 1.007 253 E CA 2.051 58.407 56.400 -0.074 0.000 0.809 253 E CB -0.134 29.535 29.700 -0.052 0.000 0.749 253 E HN 0.468 nan 8.360 nan 0.000 0.450 254 A N 0.862 123.629 122.820 -0.088 0.000 2.067 254 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 254 A C 2.380 179.750 177.584 -0.357 0.000 1.158 254 A CA 2.028 54.005 52.037 -0.100 0.000 0.661 254 A CB -0.727 18.291 19.000 0.030 0.000 0.801 254 A HN 0.485 nan 8.150 nan 0.000 0.452 255 S N 0.543 115.966 115.700 -0.462 0.000 2.374 255 S HA -0.239 4.230 4.470 -0.002 0.000 0.227 255 S C 1.984 176.155 174.600 -0.715 0.000 1.037 255 S CA 2.266 59.918 58.200 -0.913 0.000 1.024 255 S CB -1.635 61.319 63.200 -0.411 0.000 0.861 255 S HN 0.875 nan 8.310 nan 0.000 0.456 256 T N -0.778 113.555 114.554 -0.367 0.000 3.025 256 T HA 0.079 4.428 4.350 -0.002 0.000 0.270 256 T C 1.678 176.255 174.700 -0.206 0.000 1.126 256 T CA 0.735 62.694 62.100 -0.234 0.000 1.105 256 T CB -0.393 68.390 68.868 -0.143 0.000 0.884 256 T HN 0.517 nan 8.240 nan 0.000 0.522 257 R N -0.404 119.950 120.500 -0.242 0.000 2.365 257 R HA 0.206 4.545 4.340 -0.002 0.000 0.223 257 R C 0.915 177.177 176.300 -0.063 0.000 0.899 257 R CA 0.241 56.267 56.100 -0.123 0.000 1.059 257 R CB 0.307 30.571 30.300 -0.061 0.000 1.086 257 R HN 0.745 nan 8.270 nan 0.000 0.522 258 Y N -2.896 117.369 120.300 -0.058 0.000 2.527 258 Y HA 0.334 4.883 4.550 -0.002 0.000 0.247 258 Y C 0.256 176.102 175.900 -0.090 0.000 1.138 258 Y CA -1.067 56.987 58.100 -0.077 0.000 1.228 258 Y CB -0.294 38.116 38.460 -0.084 0.000 1.252 258 Y HN -0.281 nan 8.280 nan 0.000 0.531 259 V N 3.264 123.101 119.914 -0.128 0.000 2.715 259 V HA 0.208 4.327 4.120 -0.002 0.000 0.299 259 V C 0.629 176.675 176.094 -0.079 0.000 1.054 259 V CA -0.529 61.723 62.300 -0.080 0.000 1.077 259 V CB 0.861 32.591 31.823 -0.154 0.000 0.972 259 V HN 0.531 nan 8.190 nan 0.000 0.484 260 R N 4.172 124.603 120.500 -0.114 0.000 2.694 260 R HA 0.466 4.805 4.340 -0.002 0.000 0.268 260 R C 0.291 176.522 176.300 -0.116 0.000 1.061 260 R CA 0.190 56.195 56.100 -0.159 0.000 1.133 260 R CB 0.553 30.657 30.300 -0.326 0.000 1.020 260 R HN 0.978 nan 8.270 nan 0.000 0.475 261 A N 2.875 125.639 122.820 -0.094 0.000 2.531 261 A HA 0.019 4.338 4.320 -0.002 0.000 0.236 261 A C 0.146 177.693 177.584 -0.062 0.000 1.062 261 A CA 0.575 52.569 52.037 -0.072 0.000 0.760 261 A CB -0.262 18.703 19.000 -0.058 0.000 0.995 261 A HN 1.072 nan 8.150 nan 0.000 0.501 262 N N -0.747 117.922 118.700 -0.051 0.000 2.753 262 N HA -0.174 4.565 4.740 -0.002 0.000 0.251 262 N C 0.373 175.862 175.510 -0.035 0.000 1.097 262 N CA 1.115 54.145 53.050 -0.034 0.000 0.786 262 N CB -1.533 36.947 38.487 -0.011 0.000 1.137 262 N HN 1.118 nan 8.380 nan 0.000 0.566 263 G N -1.200 107.566 108.800 -0.056 0.000 2.511 263 G HA2 0.684 4.643 3.960 -0.002 0.000 0.316 263 G HA3 0.684 4.643 3.960 -0.002 0.000 0.316 263 G C -0.543 174.327 174.900 -0.049 0.000 1.210 263 G CA -0.217 44.849 45.100 -0.055 0.000 0.969 263 G HN 0.023 nan 8.290 nan 0.000 0.492 264 T N -0.115 114.414 114.554 -0.041 0.000 2.840 264 T HA 0.498 4.847 4.350 -0.002 0.000 0.287 264 T C -0.098 174.576 174.700 -0.043 0.000 0.991 264 T CA -0.294 61.781 62.100 -0.042 0.000 0.964 264 T CB 1.424 70.272 68.868 -0.033 0.000 0.954 264 T HN 0.665 nan 8.240 nan 0.000 0.438 265 T N 2.525 117.044 114.554 -0.058 0.000 2.837 265 T HA 0.645 4.994 4.350 -0.002 0.000 0.285 265 T C -0.500 174.174 174.700 -0.043 0.000 0.984 265 T CA -0.443 61.620 62.100 -0.061 0.000 1.049 265 T CB 0.443 69.245 68.868 -0.110 0.000 0.947 265 T HN 0.315 nan 8.240 nan 0.000 0.472 266 V N 6.352 126.251 119.914 -0.025 0.000 2.555 266 V HA 0.491 4.609 4.120 -0.002 0.000 0.302 266 V C -0.120 175.969 176.094 -0.008 0.000 1.038 266 V CA -0.960 61.331 62.300 -0.015 0.000 0.887 266 V CB 1.680 33.500 31.823 -0.005 0.000 0.991 266 V HN 0.819 nan 8.190 nan 0.000 0.434 267 L N 4.518 125.734 121.223 -0.011 0.000 2.282 267 L HA 0.550 4.889 4.340 -0.002 0.000 0.288 267 L C 0.391 177.268 176.870 0.011 0.000 1.033 267 L CA -0.230 54.605 54.840 -0.009 0.000 0.807 267 L CB 1.529 43.571 42.059 -0.029 0.000 1.209 267 L HN 0.465 nan 8.230 nan 0.000 0.423 268 V N 1.561 121.490 119.914 0.025 0.000 3.054 268 V HA 0.218 4.337 4.120 -0.002 0.000 0.227 268 V C 1.111 177.239 176.094 0.057 0.000 1.252 268 V CA 0.554 62.883 62.300 0.049 0.000 1.279 268 V CB 0.716 32.571 31.823 0.053 0.000 1.118 268 V HN 0.835 nan 8.190 nan 0.000 0.504 269 G N 0.340 109.166 108.800 0.042 0.000 2.539 269 G HA2 0.460 4.418 3.960 -0.002 0.000 0.258 269 G HA3 0.460 4.418 3.960 -0.002 0.000 0.258 269 G C -0.494 174.419 174.900 0.021 0.000 1.202 269 G CA -0.312 44.813 45.100 0.042 0.000 0.851 269 G HN 0.261 nan 8.290 nan 0.000 0.556 270 M N 2.107 121.722 119.600 0.026 0.000 2.634 270 M HA 0.230 4.709 4.480 -0.002 0.000 0.211 270 M C -2.328 173.969 176.300 -0.006 0.000 1.019 270 M CA -1.178 54.112 55.300 -0.016 0.000 0.834 270 M CB 1.463 34.031 32.600 -0.053 0.000 1.376 270 M HN 0.232 nan 8.290 nan 0.000 0.465 271 P HA 0.149 nan 4.420 nan 0.000 0.268 271 P C -0.261 177.036 177.300 -0.006 0.000 1.208 271 P CA -0.190 62.910 63.100 -0.000 0.000 0.777 271 P CB 0.580 32.274 31.700 -0.010 0.000 0.875 272 A N 2.433 125.262 122.820 0.015 0.000 2.553 272 A HA 0.386 4.705 4.320 -0.002 0.000 0.258 272 A C 1.518 179.098 177.584 -0.007 0.000 1.069 272 A CA 0.482 52.530 52.037 0.019 0.000 0.767 272 A CB -1.441 17.588 19.000 0.048 0.000 0.997 272 A HN 0.965 nan 8.150 nan 0.000 0.512 273 G N 1.390 110.172 108.800 -0.030 0.000 2.233 273 G HA2 0.097 4.056 3.960 -0.002 0.000 0.270 273 G HA3 0.097 4.056 3.960 -0.002 0.000 0.270 273 G C 0.576 175.449 174.900 -0.046 0.000 1.011 273 G CA 0.646 45.721 45.100 -0.042 0.000 0.762 273 G HN 2.197 nan 8.290 nan 0.000 0.511 274 A N -0.507 122.283 122.820 -0.051 0.000 2.462 274 A HA 0.635 4.954 4.320 -0.002 0.000 0.243 274 A C 0.604 178.153 177.584 -0.058 0.000 1.076 274 A CA 0.466 52.474 52.037 -0.048 0.000 0.773 274 A CB 0.503 19.477 19.000 -0.044 0.000 1.010 274 A HN 0.432 nan 8.150 nan 0.000 0.493 275 K N 0.629 120.999 120.400 -0.050 0.000 2.371 275 K HA 0.456 4.775 4.320 -0.002 0.000 0.251 275 K C -1.458 175.113 176.600 -0.049 0.000 0.934 275 K CA -0.474 55.782 56.287 -0.052 0.000 0.798 275 K CB 2.092 34.564 32.500 -0.046 0.000 1.204 275 K HN 0.691 nan 8.250 nan 0.000 0.427 276 C N 3.876 123.145 119.300 -0.051 0.000 2.239 276 C HA 0.425 4.884 4.460 -0.002 0.000 0.323 276 C C -0.057 174.905 174.990 -0.047 0.000 1.205 276 C CA -0.494 58.494 59.018 -0.050 0.000 1.584 276 C CB -1.210 26.497 27.740 -0.055 0.000 2.201 276 C HN 0.789 nan 8.230 nan 0.000 0.475 277 C N 4.764 124.038 119.300 -0.043 0.000 2.303 277 C HA 0.558 5.017 4.460 -0.002 0.000 0.341 277 C C 0.686 175.653 174.990 -0.037 0.000 1.244 277 C CA 0.116 59.112 59.018 -0.037 0.000 1.765 277 C CB -0.346 27.374 27.740 -0.032 0.000 2.379 277 C HN 0.935 nan 8.230 nan 0.000 0.530 278 S N 2.494 118.174 115.700 -0.034 0.000 2.451 278 S HA 0.216 4.685 4.470 -0.002 0.000 0.301 278 S C -0.406 174.185 174.600 -0.016 0.000 1.116 278 S CA -0.444 57.736 58.200 -0.033 0.000 1.093 278 S CB 0.520 63.697 63.200 -0.039 0.000 1.017 278 S HN 0.853 nan 8.310 nan 0.000 0.482 279 D N 4.469 124.865 120.400 -0.006 0.000 2.358 279 D HA 0.044 4.682 4.640 -0.002 0.000 0.258 279 D C 1.300 177.624 176.300 0.041 0.000 1.223 279 D CA -0.188 53.826 54.000 0.024 0.000 0.886 279 D CB 1.124 41.947 40.800 0.039 0.000 1.120 279 D HN 0.363 nan 8.370 nan 0.000 0.482 280 V N 5.362 125.307 119.914 0.052 0.000 2.427 280 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 280 V C 2.025 178.161 176.094 0.069 0.000 1.051 280 V CA 1.187 63.513 62.300 0.043 0.000 1.048 280 V CB -0.800 31.047 31.823 0.041 0.000 0.666 280 V HN 0.599 nan 8.190 nan 0.000 0.456 281 F N 2.115 122.048 119.950 -0.028 0.000 2.051 281 F HA -0.251 4.275 4.527 -0.002 0.000 0.296 281 F C 2.399 178.182 175.800 -0.029 0.000 1.122 281 F CA 2.367 60.352 58.000 -0.026 0.000 1.201 281 F CB -0.465 38.521 39.000 -0.023 0.000 0.978 281 F HN 0.259 nan 8.300 nan 0.000 0.472 282 N N -0.174 118.623 118.700 0.161 0.000 2.104 282 N HA -0.262 4.477 4.740 -0.002 0.000 0.190 282 N C 1.963 177.431 175.510 -0.070 0.000 1.024 282 N CA 1.834 54.906 53.050 0.036 0.000 0.853 282 N CB -0.401 38.130 38.487 0.072 0.000 1.008 282 N HN 0.519 nan 8.380 nan 0.000 0.424 283 Q N -0.533 119.234 119.800 -0.055 0.000 2.079 283 Q HA -0.085 4.254 4.340 -0.002 0.000 0.200 283 Q C 1.904 177.846 176.000 -0.097 0.000 0.974 283 Q CA 1.425 57.186 55.803 -0.070 0.000 0.840 283 Q CB 0.116 28.825 28.738 -0.049 0.000 0.898 283 Q HN 0.316 nan 8.270 nan 0.000 0.430 284 V N -0.323 119.517 119.914 -0.123 0.000 2.255 284 V HA -0.200 3.919 4.120 -0.002 0.000 0.243 284 V C 2.224 178.200 176.094 -0.197 0.000 1.038 284 V CA 1.273 63.487 62.300 -0.144 0.000 1.008 284 V CB -0.454 31.284 31.823 -0.141 0.000 0.645 284 V HN 0.176 nan 8.190 nan 0.000 0.449 285 V N -0.219 119.497 119.914 -0.329 0.000 2.688 285 V HA -0.216 3.903 4.120 -0.002 0.000 0.256 285 V C 2.032 178.004 176.094 -0.203 0.000 1.084 285 V CA 1.866 63.951 62.300 -0.359 0.000 1.103 285 V CB -0.544 30.867 31.823 -0.687 0.000 0.688 285 V HN 0.542 nan 8.190 nan 0.000 0.480 286 K N -1.025 119.279 120.400 -0.159 0.000 2.387 286 K HA 0.232 4.551 4.320 -0.002 0.000 0.203 286 K C 0.664 177.212 176.600 -0.087 0.000 1.030 286 K CA 0.353 56.577 56.287 -0.106 0.000 1.099 286 K CB 0.775 33.221 32.500 -0.089 0.000 0.863 286 K HN 0.347 nan 8.250 nan 0.000 0.529 287 S N 1.347 116.993 115.700 -0.091 0.000 3.549 287 S HA -0.169 4.299 4.470 -0.002 0.000 0.366 287 S C 0.133 174.697 174.600 -0.061 0.000 1.012 287 S CA 0.449 58.608 58.200 -0.068 0.000 1.141 287 S CB -1.572 61.596 63.200 -0.055 0.000 0.910 287 S HN 0.331 nan 8.310 nan 0.000 0.471 288 I N 1.689 122.218 120.570 -0.068 0.000 2.395 288 I HA 0.196 4.365 4.170 -0.002 0.000 0.289 288 I C 0.619 176.702 176.117 -0.057 0.000 1.023 288 I CA -0.012 61.248 61.300 -0.066 0.000 1.350 288 I CB 1.311 39.264 38.000 -0.078 0.000 1.409 288 I HN 0.151 nan 8.210 nan 0.000 0.507 289 S N 7.039 122.708 115.700 -0.052 0.000 2.489 289 S HA 0.617 5.085 4.470 -0.002 0.000 0.291 289 S C -0.275 174.295 174.600 -0.050 0.000 1.151 289 S CA -0.579 57.595 58.200 -0.045 0.000 1.082 289 S CB 1.146 64.325 63.200 -0.034 0.000 1.019 289 S HN 0.326 nan 8.310 nan 0.000 0.492 290 I N 2.532 123.073 120.570 -0.049 0.000 2.406 290 I HA 0.474 4.643 4.170 -0.002 0.000 0.290 290 I C -0.981 175.111 176.117 -0.041 0.000 0.999 290 I CA -0.872 60.398 61.300 -0.051 0.000 1.124 290 I CB 1.649 39.615 38.000 -0.057 0.000 1.289 290 I HN 0.234 nan 8.210 nan 0.000 0.441 291 V N 4.721 124.613 119.914 -0.037 0.000 2.483 291 V HA 0.487 4.606 4.120 -0.002 0.000 0.297 291 V C 0.578 176.657 176.094 -0.025 0.000 1.027 291 V CA -0.668 61.615 62.300 -0.028 0.000 0.855 291 V CB 1.707 33.517 31.823 -0.022 0.000 0.995 291 V HN 0.903 nan 8.190 nan 0.000 0.424 292 G N 2.400 111.182 108.800 -0.029 0.000 2.378 292 G HA2 0.437 4.396 3.960 -0.002 0.000 0.255 292 G HA3 0.437 4.396 3.960 -0.002 0.000 0.255 292 G C -0.174 174.727 174.900 0.001 0.000 1.270 292 G CA 0.021 45.103 45.100 -0.029 0.000 0.876 292 G HN 0.661 nan 8.290 nan 0.000 0.521 293 S N 1.160 116.877 115.700 0.029 0.000 2.557 293 S HA 0.634 5.103 4.470 -0.002 0.000 0.291 293 S C -1.307 173.390 174.600 0.162 0.000 1.116 293 S CA -0.597 57.646 58.200 0.071 0.000 0.992 293 S CB 1.084 64.306 63.200 0.037 0.000 1.028 293 S HN 0.549 nan 8.310 nan 0.000 0.484 294 Y N 3.213 123.515 120.300 0.003 0.000 3.072 294 Y HA 0.631 5.180 4.550 -0.002 0.000 0.314 294 Y C -0.183 175.747 175.900 0.051 0.000 1.446 294 Y CA -1.227 56.886 58.100 0.022 0.000 1.055 294 Y CB 0.294 38.771 38.460 0.028 0.000 1.365 294 Y HN 0.529 nan 8.280 nan 0.000 0.657 295 V N 1.719 121.375 119.914 -0.430 0.000 2.673 295 V HA 0.458 4.577 4.120 -0.002 0.000 0.303 295 V C 0.676 176.755 176.094 -0.025 0.000 1.046 295 V CA -0.321 61.838 62.300 -0.234 0.000 1.126 295 V CB -0.415 31.269 31.823 -0.231 0.000 0.934 295 V HN 0.861 nan 8.190 nan 0.000 0.487 296 G N 4.028 112.843 108.800 0.025 0.000 2.750 296 G HA2 0.268 4.227 3.960 -0.002 0.000 0.250 296 G HA3 0.268 4.227 3.960 -0.002 0.000 0.250 296 G C 0.073 175.022 174.900 0.083 0.000 1.230 296 G CA 0.058 45.200 45.100 0.070 0.000 0.883 296 G HN 1.246 nan 8.290 nan 0.000 0.573 297 N N -1.406 117.353 118.700 0.098 0.000 2.717 297 N HA 0.253 4.992 4.740 -0.002 0.000 0.314 297 N C 1.326 176.904 175.510 0.113 0.000 1.324 297 N CA -0.781 52.330 53.050 0.101 0.000 0.902 297 N CB 0.647 39.193 38.487 0.098 0.000 1.126 297 N HN 0.423 nan 8.380 nan 0.000 0.579 298 R N -1.066 119.501 120.500 0.112 0.000 2.066 298 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 298 R C 2.022 178.393 176.300 0.118 0.000 1.131 298 R CA 1.493 57.666 56.100 0.122 0.000 0.955 298 R CB -0.829 29.543 30.300 0.119 0.000 0.851 298 R HN 0.662 nan 8.270 nan 0.000 0.432 299 A N 1.890 124.774 122.820 0.108 0.000 1.865 299 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 299 A C 1.572 179.251 177.584 0.158 0.000 1.191 299 A CA 2.143 54.247 52.037 0.112 0.000 0.623 299 A CB -0.633 18.431 19.000 0.106 0.000 0.826 299 A HN 0.200 nan 8.150 nan 0.000 0.444 300 D N -0.660 119.853 120.400 0.187 0.000 2.149 300 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 300 D C 2.029 178.465 176.300 0.226 0.000 0.990 300 D CA 1.751 55.920 54.000 0.281 0.000 0.839 300 D CB -0.660 40.270 40.800 0.217 0.000 0.948 300 D HN 0.461 nan 8.370 nan 0.000 0.460 301 T N 0.203 114.852 114.554 0.158 0.000 2.708 301 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 301 T C 1.923 176.690 174.700 0.112 0.000 1.037 301 T CA 1.306 63.484 62.100 0.130 0.000 1.146 301 T CB -0.107 68.842 68.868 0.135 0.000 0.865 301 T HN 0.120 nan 8.240 nan 0.000 0.435 302 R N 1.051 121.616 120.500 0.109 0.000 2.080 302 R HA -0.139 4.200 4.340 -0.002 0.000 0.236 302 R C 2.391 178.724 176.300 0.055 0.000 1.137 302 R CA 1.870 58.016 56.100 0.076 0.000 0.943 302 R CB -0.144 30.185 30.300 0.049 0.000 0.846 302 R HN 0.495 nan 8.270 nan 0.000 0.431 303 E N -0.174 120.061 120.200 0.060 0.000 2.058 303 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 303 E C 1.983 178.546 176.600 -0.063 0.000 0.997 303 E CA 1.400 57.805 56.400 0.009 0.000 0.801 303 E CB -0.196 29.585 29.700 0.136 0.000 0.746 303 E HN 0.499 nan 8.360 nan 0.000 0.450 304 A N 1.076 123.771 122.820 -0.207 0.000 1.933 304 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 304 A C 2.192 179.932 177.584 0.261 0.000 1.175 304 A CA 0.968 52.909 52.037 -0.161 0.000 0.628 304 A CB -0.550 18.324 19.000 -0.211 0.000 0.814 304 A HN 0.125 nan 8.150 nan 0.000 0.444 305 L N -0.702 120.625 121.223 0.173 0.000 2.027 305 L HA -0.208 4.131 4.340 -0.002 0.000 0.206 305 L C 2.431 179.439 176.870 0.230 0.000 1.074 305 L CA 1.918 56.881 54.840 0.206 0.000 0.745 305 L CB -0.756 41.386 42.059 0.139 0.000 0.898 305 L HN 0.488 nan 8.230 nan 0.000 0.433 306 D N 0.149 120.622 120.400 0.121 0.000 2.149 306 D HA -0.265 4.374 4.640 -0.002 0.000 0.194 306 D C 1.956 178.247 176.300 -0.015 0.000 1.001 306 D CA 1.656 55.662 54.000 0.009 0.000 0.849 306 D CB -0.083 40.647 40.800 -0.117 0.000 0.939 306 D HN 0.213 nan 8.370 nan 0.000 0.449 307 F N -0.791 119.192 119.950 0.055 0.000 2.216 307 F HA -0.021 4.504 4.527 -0.002 0.000 0.300 307 F C 1.990 177.790 175.800 0.000 0.000 1.085 307 F CA 0.714 58.733 58.000 0.032 0.000 1.326 307 F CB -0.537 38.517 39.000 0.090 0.000 1.027 307 F HN 0.025 nan 8.300 nan 0.000 0.497 308 F N 0.637 120.663 119.950 0.127 0.000 2.163 308 F HA -0.036 4.490 4.527 -0.002 0.000 0.297 308 F C 2.320 178.129 175.800 0.016 0.000 1.094 308 F CA 1.112 59.131 58.000 0.032 0.000 1.290 308 F CB -0.571 38.460 39.000 0.052 0.000 1.017 308 F HN -0.102 nan 8.300 nan 0.000 0.483 309 A N 0.906 123.818 122.820 0.153 0.000 1.933 309 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 309 A C 2.191 179.729 177.584 -0.077 0.000 1.175 309 A CA 1.424 53.482 52.037 0.035 0.000 0.628 309 A CB -0.734 18.320 19.000 0.089 0.000 0.814 309 A HN 0.443 nan 8.150 nan 0.000 0.444 310 R N -0.907 119.546 120.500 -0.077 0.000 2.357 310 R HA 0.030 4.369 4.340 -0.002 0.000 0.202 310 R C 1.242 177.465 176.300 -0.129 0.000 1.047 310 R CA 0.552 56.591 56.100 -0.102 0.000 1.034 310 R CB -0.510 29.723 30.300 -0.112 0.000 0.875 310 R HN 0.761 nan 8.270 nan 0.000 0.473 311 G N 1.107 109.784 108.800 -0.204 0.000 2.176 311 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 311 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 311 G C 0.510 175.288 174.900 -0.203 0.000 1.024 311 G CA 0.035 44.973 45.100 -0.269 0.000 0.755 311 G HN 0.338 nan 8.290 nan 0.000 0.507 312 L N -0.980 120.157 121.223 -0.143 0.000 2.567 312 L HA 0.300 4.639 4.340 -0.002 0.000 0.225 312 L C 0.461 177.242 176.870 -0.147 0.000 1.119 312 L CA 0.283 55.070 54.840 -0.088 0.000 0.871 312 L CB 0.518 42.600 42.059 0.039 0.000 1.036 312 L HN 0.153 nan 8.230 nan 0.000 0.459 313 V N 0.319 120.115 119.914 -0.198 0.000 2.488 313 V HA 0.307 4.426 4.120 -0.002 0.000 0.293 313 V C -0.430 175.614 176.094 -0.084 0.000 1.027 313 V CA -0.707 61.472 62.300 -0.201 0.000 0.862 313 V CB 1.951 33.544 31.823 -0.383 0.000 1.008 313 V HN 0.053 nan 8.190 nan 0.000 0.428 314 K N 3.376 123.741 120.400 -0.059 0.000 2.705 314 K HA 0.404 4.723 4.320 -0.002 0.000 0.238 314 K C 0.056 176.669 176.600 0.022 0.000 0.996 314 K CA -0.143 56.144 56.287 0.000 0.000 1.007 314 K CB 1.629 34.081 32.500 -0.079 0.000 1.206 314 K HN 0.812 nan 8.250 nan 0.000 0.488 315 S N 2.979 118.719 115.700 0.067 0.000 2.564 315 S HA 0.399 4.868 4.470 -0.002 0.000 0.278 315 S C -2.402 172.207 174.600 0.015 0.000 1.333 315 S CA -1.002 57.221 58.200 0.040 0.000 1.048 315 S CB 0.602 63.832 63.200 0.051 0.000 0.900 315 S HN 0.306 nan 8.310 nan 0.000 0.505 316 P HA 0.351 nan 4.420 nan 0.000 0.276 316 P C -0.417 176.843 177.300 -0.066 0.000 1.243 316 P CA -0.381 62.698 63.100 -0.035 0.000 0.768 316 P CB 0.193 31.872 31.700 -0.035 0.000 0.856 317 I N 0.099 120.616 120.570 -0.089 0.000 2.797 317 I HA 0.691 4.860 4.170 -0.002 0.000 0.307 317 I C -0.824 175.174 176.117 -0.199 0.000 1.033 317 I CA -1.238 59.973 61.300 -0.147 0.000 1.071 317 I CB 2.608 40.538 38.000 -0.118 0.000 1.255 317 I HN 0.155 nan 8.210 nan 0.000 0.445 318 K N 4.208 124.407 120.400 -0.335 0.000 2.545 318 K HA 0.614 4.933 4.320 -0.002 0.000 0.252 318 K C -1.578 174.887 176.600 -0.224 0.000 0.948 318 K CA -0.816 55.263 56.287 -0.347 0.000 0.827 318 K CB 2.329 34.470 32.500 -0.599 0.000 1.128 318 K HN 0.464 nan 8.250 nan 0.000 0.429 319 V N 3.081 122.975 119.914 -0.033 0.000 2.407 319 V HA 0.312 4.431 4.120 -0.002 0.000 0.278 319 V C 0.231 176.412 176.094 0.145 0.000 1.037 319 V CA -0.720 61.628 62.300 0.080 0.000 0.900 319 V CB 1.072 32.941 31.823 0.078 0.000 0.983 319 V HN 0.665 nan 8.190 nan 0.000 0.459 320 V N 1.998 122.024 119.914 0.187 0.000 2.960 320 V HA 0.963 5.082 4.120 -0.002 0.000 0.315 320 V C 0.525 176.634 176.094 0.026 0.000 1.087 320 V CA -0.675 61.684 62.300 0.100 0.000 0.982 320 V CB 1.581 33.446 31.823 0.071 0.000 1.039 320 V HN 0.872 nan 8.190 nan 0.000 0.437 321 G N 0.963 109.739 108.800 -0.040 0.000 2.441 321 G HA2 0.337 4.296 3.960 -0.002 0.000 0.243 321 G HA3 0.337 4.296 3.960 -0.002 0.000 0.243 321 G C 0.446 175.241 174.900 -0.174 0.000 1.281 321 G CA 0.042 45.083 45.100 -0.099 0.000 0.854 321 G HN 1.162 nan 8.290 nan 0.000 0.560 322 L N 2.676 123.794 121.223 -0.174 0.000 2.051 322 L HA -0.220 4.119 4.340 -0.002 0.000 0.214 322 L C 3.009 179.635 176.870 -0.407 0.000 1.076 322 L CA 2.910 57.626 54.840 -0.208 0.000 0.758 322 L CB -0.699 41.320 42.059 -0.067 0.000 0.890 322 L HN 0.672 nan 8.230 nan 0.000 0.433 323 S N -2.866 112.389 115.700 -0.742 0.000 2.420 323 S HA -0.220 4.249 4.470 -0.002 0.000 0.237 323 S C 1.753 176.056 174.600 -0.495 0.000 1.023 323 S CA 1.669 59.225 58.200 -1.073 0.000 0.991 323 S CB -1.315 61.163 63.200 -1.203 0.000 0.792 323 S HN 0.578 nan 8.310 nan 0.000 0.488 324 T N 2.202 116.544 114.554 -0.355 0.000 3.055 324 T HA 0.191 4.540 4.350 -0.002 0.000 0.265 324 T C 1.497 176.034 174.700 -0.272 0.000 1.111 324 T CA 0.664 62.610 62.100 -0.257 0.000 1.118 324 T CB -0.434 68.313 68.868 -0.201 0.000 0.909 324 T HN 0.314 nan 8.240 nan 0.000 0.501 325 L N 2.606 123.632 121.223 -0.327 0.000 2.013 325 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 325 L C -0.709 175.911 176.870 -0.418 0.000 1.073 325 L CA 2.070 56.675 54.840 -0.393 0.000 0.753 325 L CB -1.106 40.626 42.059 -0.545 0.000 0.890 325 L HN 0.113 nan 8.230 nan 0.000 0.432 326 P HA -0.250 nan 4.420 nan 0.000 0.216 326 P C 1.345 178.486 177.300 -0.265 0.000 1.150 326 P CA 1.807 64.635 63.100 -0.454 0.000 0.843 326 P CB -0.123 31.398 31.700 -0.297 0.000 0.787 327 E N -0.450 119.636 120.200 -0.189 0.000 2.072 327 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 327 E C 2.035 178.569 176.600 -0.110 0.000 0.982 327 E CA 0.746 57.075 56.400 -0.118 0.000 0.803 327 E CB -0.181 29.450 29.700 -0.116 0.000 0.755 327 E HN -0.011 nan 8.360 nan 0.000 0.453 328 I N 0.985 121.456 120.570 -0.164 0.000 2.118 328 I HA -0.301 3.868 4.170 -0.002 0.000 0.241 328 I C 2.290 178.365 176.117 -0.071 0.000 1.070 328 I CA 1.393 62.587 61.300 -0.178 0.000 1.327 328 I CB -1.632 36.216 38.000 -0.254 0.000 1.034 328 I HN 0.209 nan 8.210 nan 0.000 0.405 329 Y N 1.629 121.764 120.300 -0.276 0.000 2.069 329 Y HA -0.271 4.278 4.550 -0.002 0.000 0.278 329 Y C 2.716 178.605 175.900 -0.019 0.000 1.175 329 Y CA 1.807 59.776 58.100 -0.218 0.000 1.134 329 Y CB -0.801 37.368 38.460 -0.484 0.000 0.965 329 Y HN 0.358 nan 8.280 nan 0.000 0.498 330 E N -0.552 119.748 120.200 0.168 0.000 2.268 330 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 330 E C 2.021 178.684 176.600 0.104 0.000 0.995 330 E CA 0.900 57.417 56.400 0.196 0.000 0.836 330 E CB -0.104 29.685 29.700 0.148 0.000 0.763 330 E HN 0.474 nan 8.360 nan 0.000 0.491 331 K N 0.226 120.644 120.400 0.030 0.000 2.116 331 K HA 0.015 4.334 4.320 -0.002 0.000 0.203 331 K C 2.128 178.733 176.600 0.007 0.000 1.052 331 K CA 0.834 57.121 56.287 -0.000 0.000 0.952 331 K CB 0.046 32.510 32.500 -0.060 0.000 0.729 331 K HN 0.092 nan 8.250 nan 0.000 0.446 332 M N 1.164 120.741 119.600 -0.039 0.000 2.080 332 M HA -0.199 4.280 4.480 -0.002 0.000 0.260 332 M C 1.935 178.282 176.300 0.078 0.000 1.068 332 M CA 1.744 57.007 55.300 -0.061 0.000 1.109 332 M CB -0.509 31.858 32.600 -0.389 0.000 1.342 332 M HN 0.159 nan 8.290 nan 0.000 0.405 333 E N 0.553 120.797 120.200 0.073 0.000 2.409 333 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 333 E C 1.556 178.217 176.600 0.101 0.000 1.024 333 E CA 0.847 57.310 56.400 0.106 0.000 0.861 333 E CB -0.241 29.549 29.700 0.150 0.000 0.788 333 E HN 0.550 nan 8.360 nan 0.000 0.521 334 K N 0.110 120.564 120.400 0.089 0.000 2.168 334 K HA 0.082 4.401 4.320 -0.002 0.000 0.201 334 K C 1.011 177.655 176.600 0.073 0.000 1.049 334 K CA 0.652 56.983 56.287 0.073 0.000 0.974 334 K CB 0.391 32.927 32.500 0.060 0.000 0.792 334 K HN 0.259 nan 8.250 nan 0.000 0.463 335 G N 1.849 110.701 108.800 0.087 0.000 2.207 335 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 335 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 335 G C 0.229 175.176 174.900 0.079 0.000 1.053 335 G CA 0.121 45.281 45.100 0.099 0.000 0.764 335 G HN 0.312 nan 8.290 nan 0.000 0.495 336 Q N -0.971 118.868 119.800 0.065 0.000 2.391 336 Q HA 0.280 4.619 4.340 -0.002 0.000 0.211 336 Q C 1.341 177.380 176.000 0.065 0.000 0.908 336 Q CA -0.041 55.796 55.803 0.056 0.000 0.920 336 Q CB 0.537 29.300 28.738 0.041 0.000 1.056 336 Q HN 0.525 nan 8.270 nan 0.000 0.523 337 I N 2.406 123.015 120.570 0.065 0.000 2.587 337 I HA 0.003 4.172 4.170 -0.002 0.000 0.284 337 I C -0.222 175.984 176.117 0.149 0.000 1.134 337 I CA 0.469 61.828 61.300 0.098 0.000 1.410 337 I CB 0.361 38.380 38.000 0.032 0.000 1.392 337 I HN -0.157 nan 8.210 nan 0.000 0.545 338 V N 5.377 125.393 119.914 0.170 0.000 2.495 338 V HA 0.918 5.037 4.120 -0.002 0.000 0.298 338 V C 0.429 176.605 176.094 0.137 0.000 1.031 338 V CA -0.428 61.955 62.300 0.139 0.000 0.871 338 V CB 0.925 32.806 31.823 0.097 0.000 0.988 338 V HN 1.082 nan 8.190 nan 0.000 0.432 339 G N 3.587 112.453 108.800 0.109 0.000 2.710 339 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.668 339 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.668 339 G C -0.680 174.253 174.900 0.056 0.000 1.320 339 G CA -0.941 44.189 45.100 0.049 0.000 0.860 339 G HN 0.695 nan 8.290 nan 0.000 0.538 340 R N -0.469 120.013 120.500 -0.030 0.000 2.308 340 R HA 0.452 4.791 4.340 -0.002 0.000 0.305 340 R C -0.940 175.270 176.300 -0.149 0.000 1.053 340 R CA -0.172 55.921 56.100 -0.012 0.000 0.957 340 R CB 0.866 31.162 30.300 -0.007 0.000 1.022 340 R HN 0.466 nan 8.270 nan 0.000 0.461 341 Y N 0.818 121.128 120.300 0.017 0.000 2.377 341 Y HA 0.315 4.864 4.550 -0.002 0.000 0.339 341 Y C 0.026 175.935 175.900 0.015 0.000 1.011 341 Y CA -0.560 57.544 58.100 0.006 0.000 1.093 341 Y CB 2.040 40.493 38.460 -0.010 0.000 1.201 341 Y HN 0.157 nan 8.280 nan 0.000 0.455 342 V N 4.762 124.776 119.914 0.166 0.000 2.487 342 V HA 0.443 4.562 4.120 -0.002 0.000 0.298 342 V C -0.719 175.489 176.094 0.190 0.000 1.028 342 V CA -1.103 61.279 62.300 0.136 0.000 0.860 342 V CB 1.641 33.484 31.823 0.033 0.000 0.991 342 V HN 0.562 nan 8.190 nan 0.000 0.427 343 V N 0.547 120.571 119.914 0.183 0.000 2.465 343 V HA 0.572 4.691 4.120 -0.002 0.000 0.279 343 V C -0.151 176.047 176.094 0.173 0.000 1.045 343 V CA -0.431 61.947 62.300 0.130 0.000 0.938 343 V CB 1.576 33.413 31.823 0.022 0.000 0.986 343 V HN 0.820 nan 8.190 nan 0.000 0.467 344 D N 3.997 124.464 120.400 0.113 0.000 2.339 344 D HA 0.188 4.827 4.640 -0.002 0.000 0.241 344 D C 1.422 177.658 176.300 -0.106 0.000 1.183 344 D CA 0.432 54.411 54.000 -0.034 0.000 0.859 344 D CB 1.931 42.739 40.800 0.014 0.000 1.067 344 D HN 0.917 nan 8.370 nan 0.000 0.484 345 T N -0.101 114.353 114.554 -0.167 0.000 3.072 345 T HA -0.131 4.218 4.350 -0.002 0.000 0.266 345 T C 1.705 176.360 174.700 -0.075 0.000 1.127 345 T CA 1.040 63.089 62.100 -0.086 0.000 1.107 345 T CB -0.159 68.659 68.868 -0.083 0.000 0.910 345 T HN 0.264 nan 8.240 nan 0.000 0.513 346 S N 0.827 116.446 115.700 -0.136 0.000 2.461 346 S HA 0.124 4.593 4.470 -0.002 0.000 0.228 346 S C 0.770 175.354 174.600 -0.027 0.000 1.005 346 S CA -0.281 57.870 58.200 -0.081 0.000 0.942 346 S CB -0.268 62.864 63.200 -0.113 0.000 0.776 346 S HN 0.703 nan 8.310 nan 0.000 0.514 347 K N 0.000 120.371 120.400 -0.048 0.000 2.780 347 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 347 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 347 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543