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 3ld4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 A N 0.945 123.756 122.820 -0.015 0.000 2.574 2 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 2 A C -1.216 176.344 177.584 -0.040 0.000 1.062 2 A CA -0.554 51.472 52.037 -0.019 0.000 0.686 2 A CB 1.112 20.103 19.000 -0.015 0.000 1.285 2 A HN 0.760 nan 8.150 nan 0.000 0.403 3 V N 3.695 123.576 119.914 -0.055 0.000 2.479 3 V HA 0.094 4.213 4.120 -0.000 0.000 0.281 3 V C 0.858 176.904 176.094 -0.081 0.000 1.031 3 V CA 0.204 62.441 62.300 -0.105 0.000 1.038 3 V CB 0.614 32.345 31.823 -0.153 0.000 0.981 3 V HN 0.916 nan 8.190 nan 0.000 0.478 4 K N 3.436 123.787 120.400 -0.083 0.000 2.242 4 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 4 K C 0.503 177.066 176.600 -0.063 0.000 1.050 4 K CA 0.887 57.139 56.287 -0.059 0.000 0.981 4 K CB 0.544 33.016 32.500 -0.048 0.000 0.795 4 K HN 0.744 nan 8.250 nan 0.000 0.477 5 A N 0.157 122.920 122.820 -0.095 0.000 2.604 5 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 5 A C -1.686 175.808 177.584 -0.149 0.000 1.067 5 A CA -0.263 51.722 52.037 -0.087 0.000 0.683 5 A CB 1.747 20.708 19.000 -0.065 0.000 1.281 5 A HN 0.074 nan 8.150 nan 0.000 0.407 6 A N 1.265 124.020 122.820 -0.108 0.000 2.566 6 A HA 0.891 5.211 4.320 -0.000 0.000 0.297 6 A C -0.683 176.927 177.584 0.045 0.000 1.059 6 A CA -0.283 51.673 52.037 -0.135 0.000 0.691 6 A CB 1.267 20.054 19.000 -0.354 0.000 1.282 6 A HN 1.895 nan 8.150 nan 0.000 0.401 7 R N 0.377 120.948 120.500 0.119 0.000 2.680 7 R HA 0.837 5.177 4.340 -0.000 0.000 0.269 7 R C -1.498 174.953 176.300 0.252 0.000 1.026 7 R CA -0.774 55.426 56.100 0.167 0.000 0.889 7 R CB 1.385 31.721 30.300 0.059 0.000 1.241 7 R HN 1.573 nan 8.270 nan 0.000 0.463 8 Y N -1.098 119.218 120.300 0.027 0.000 2.624 8 Y HA 0.836 5.386 4.550 -0.000 0.000 0.334 8 Y C -0.653 175.209 175.900 -0.065 0.000 1.155 8 Y CA -0.175 57.926 58.100 0.002 0.000 1.046 8 Y CB 1.413 39.886 38.460 0.021 0.000 1.316 8 Y HN 1.124 nan 8.280 nan 0.000 0.457 9 G N 1.771 110.344 108.800 -0.377 0.000 2.399 9 G HA2 0.383 4.343 3.960 -0.000 0.000 0.256 9 G HA3 0.383 4.343 3.960 -0.000 0.000 0.256 9 G C -2.165 172.629 174.900 -0.177 0.000 1.236 9 G CA -1.075 43.749 45.100 -0.460 0.000 0.914 9 G HN 0.626 nan 8.290 nan 0.000 0.482 10 K N 0.562 120.855 120.400 -0.179 0.000 2.323 10 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 10 K C -1.447 175.104 176.600 -0.083 0.000 0.947 10 K CA -0.624 55.605 56.287 -0.096 0.000 0.819 10 K CB 1.739 34.188 32.500 -0.084 0.000 1.109 10 K HN 0.504 nan 8.250 nan 0.000 0.429 11 D N 1.840 122.212 120.400 -0.047 0.000 2.326 11 D HA 0.387 5.027 4.640 -0.000 0.000 0.248 11 D C -0.527 175.767 176.300 -0.011 0.000 1.001 11 D CA 0.147 54.128 54.000 -0.031 0.000 0.961 11 D CB 0.759 41.545 40.800 -0.022 0.000 1.183 11 D HN 0.639 nan 8.370 nan 0.000 0.502 12 N N 0.623 119.325 118.700 0.002 0.000 2.754 12 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 12 N C -0.883 174.648 175.510 0.035 0.000 1.093 12 N CA 0.339 53.404 53.050 0.025 0.000 0.699 12 N CB -1.305 37.197 38.487 0.025 0.000 1.016 12 N HN 0.140 nan 8.380 nan 0.000 0.552 13 V N 1.530 121.456 119.914 0.020 0.000 2.372 13 V HA 0.125 4.245 4.120 -0.000 0.000 0.261 13 V C 1.207 177.349 176.094 0.081 0.000 1.055 13 V CA -0.214 62.097 62.300 0.019 0.000 0.930 13 V CB 0.623 32.395 31.823 -0.086 0.000 1.031 13 V HN 0.070 nan 8.190 nan 0.000 0.479 14 R N 3.700 124.284 120.500 0.141 0.000 2.389 14 R HA 0.575 4.915 4.340 -0.000 0.000 0.295 14 R C -0.969 175.492 176.300 0.268 0.000 1.075 14 R CA -0.324 55.887 56.100 0.185 0.000 1.005 14 R CB 1.236 31.626 30.300 0.151 0.000 0.987 14 R HN 0.506 nan 8.270 nan 0.000 0.452 15 V N 4.143 124.213 119.914 0.260 0.000 2.623 15 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 15 V C -1.210 175.050 176.094 0.276 0.000 1.054 15 V CA -0.999 61.478 62.300 0.296 0.000 0.882 15 V CB 1.458 33.409 31.823 0.213 0.000 1.002 15 V HN 0.648 nan 8.190 nan 0.000 0.424 16 Y N 4.298 124.669 120.300 0.118 0.000 2.409 16 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 16 Y C -0.367 175.565 175.900 0.054 0.000 1.033 16 Y CA -0.842 57.311 58.100 0.088 0.000 1.094 16 Y CB 1.741 40.233 38.460 0.053 0.000 1.210 16 Y HN 0.647 nan 8.280 nan 0.000 0.456 17 K N 4.977 125.192 120.400 -0.308 0.000 2.464 17 K HA 0.666 4.986 4.320 -0.000 0.000 0.253 17 K C -2.291 174.028 176.600 -0.468 0.000 0.933 17 K CA -0.937 55.206 56.287 -0.239 0.000 0.801 17 K CB 2.246 34.691 32.500 -0.092 0.000 1.271 17 K HN 0.611 nan 8.250 nan 0.000 0.430 18 V N 4.082 123.848 119.914 -0.247 0.000 2.555 18 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 18 V C -1.163 174.962 176.094 0.051 0.000 1.038 18 V CA -0.434 61.773 62.300 -0.156 0.000 0.887 18 V CB 1.542 33.342 31.823 -0.039 0.000 0.991 18 V HN 0.883 nan 8.190 nan 0.000 0.434 19 H N 6.221 125.298 119.070 0.011 0.000 2.466 19 H HA 0.525 5.081 4.556 -0.000 0.000 0.338 19 H C -1.067 174.285 175.328 0.040 0.000 1.091 19 H CA -0.750 55.330 56.048 0.053 0.000 1.207 19 H CB 1.547 31.384 29.762 0.124 0.000 1.466 19 H HN 0.654 nan 8.280 nan 0.000 0.493 20 K N 4.116 124.232 120.400 -0.473 0.000 2.358 20 K HA 0.110 4.430 4.320 -0.000 0.000 0.260 20 K C -0.760 175.584 176.600 -0.427 0.000 0.956 20 K CA -0.909 55.205 56.287 -0.287 0.000 0.834 20 K CB 1.914 34.330 32.500 -0.141 0.000 1.102 20 K HN 0.530 nan 8.250 nan 0.000 0.431 21 D N 3.446 123.729 120.400 -0.195 0.000 2.316 21 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 21 D C 0.483 176.754 176.300 -0.047 0.000 1.171 21 D CA 0.203 54.160 54.000 -0.072 0.000 0.856 21 D CB 1.020 41.869 40.800 0.081 0.000 1.090 21 D HN 0.498 nan 8.370 nan 0.000 0.476 22 E N 2.754 122.924 120.200 -0.050 0.000 2.077 22 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 22 E C 1.414 178.009 176.600 -0.010 0.000 0.989 22 E CA 0.636 57.018 56.400 -0.030 0.000 0.800 22 E CB 0.282 29.966 29.700 -0.027 0.000 0.746 22 E HN 0.330 nan 8.360 nan 0.000 0.452 23 K N 0.470 120.872 120.400 0.003 0.000 2.097 23 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 23 K C 2.142 178.746 176.600 0.007 0.000 1.050 23 K CA 1.804 58.096 56.287 0.008 0.000 0.938 23 K CB -0.226 32.283 32.500 0.016 0.000 0.718 23 K HN 0.291 nan 8.250 nan 0.000 0.442 24 T N -5.188 109.373 114.554 0.012 0.000 2.969 24 T HA 0.226 4.575 4.350 -0.000 0.000 0.250 24 T C 1.321 176.025 174.700 0.007 0.000 1.021 24 T CA 0.799 62.905 62.100 0.011 0.000 1.003 24 T CB 0.506 69.386 68.868 0.021 0.000 1.040 24 T HN 0.233 nan 8.240 nan 0.000 0.492 25 G N 1.294 110.100 108.800 0.009 0.000 2.179 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 25 G C 0.118 175.041 174.900 0.040 0.000 0.977 25 G CA 0.023 45.133 45.100 0.016 0.000 0.641 25 G HN 0.753 nan 8.290 nan 0.000 0.533 26 V N 1.898 121.837 119.914 0.041 0.000 2.485 26 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 26 V C 0.737 176.900 176.094 0.114 0.000 1.022 26 V CA 0.512 62.851 62.300 0.066 0.000 1.067 26 V CB 1.162 33.023 31.823 0.064 0.000 0.967 26 V HN 0.489 nan 8.190 nan 0.000 0.479 27 Q N 3.023 122.923 119.800 0.167 0.000 2.266 27 Q HA 0.610 4.950 4.340 -0.000 0.000 0.261 27 Q C -0.671 175.508 176.000 0.299 0.000 0.985 27 Q CA -0.588 55.339 55.803 0.207 0.000 0.873 27 Q CB 2.298 31.169 28.738 0.221 0.000 1.306 27 Q HN 0.735 nan 8.270 nan 0.000 0.447 28 T N 1.027 115.680 114.554 0.164 0.000 2.881 28 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 28 T C -0.485 173.921 174.700 -0.491 0.000 1.000 28 T CA -0.697 61.368 62.100 -0.058 0.000 0.978 28 T CB 1.398 70.244 68.868 -0.037 0.000 0.997 28 T HN 0.472 nan 8.240 nan 0.000 0.443 29 V N 0.941 120.271 119.914 -0.973 0.000 2.769 29 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 29 V C -1.772 173.640 176.094 -1.137 0.000 1.058 29 V CA -1.016 60.649 62.300 -1.058 0.000 0.952 29 V CB 1.277 32.438 31.823 -1.104 0.000 1.019 29 V HN 0.834 nan 8.190 nan 0.000 0.445 30 Y N 0.812 120.877 120.300 -0.391 0.000 2.457 30 Y HA 0.786 5.336 4.550 -0.000 0.000 0.343 30 Y C -0.110 175.736 175.900 -0.091 0.000 0.994 30 Y CA -0.584 57.403 58.100 -0.189 0.000 1.031 30 Y CB 2.126 40.453 38.460 -0.222 0.000 1.246 30 Y HN 0.894 nan 8.280 nan 0.000 0.449 31 E N 4.785 125.126 120.200 0.236 0.000 2.308 31 E HA 0.742 5.092 4.350 -0.000 0.000 0.275 31 E C -1.398 175.355 176.600 0.255 0.000 0.890 31 E CA -0.863 55.722 56.400 0.307 0.000 0.754 31 E CB 1.709 31.727 29.700 0.530 0.000 1.207 31 E HN 0.741 nan 8.360 nan 0.000 0.426 32 M N 0.430 120.177 119.600 0.245 0.000 2.683 32 M HA 0.606 5.086 4.480 -0.000 0.000 0.274 32 M C -1.291 175.131 176.300 0.203 0.000 1.272 32 M CA -0.866 54.501 55.300 0.111 0.000 0.833 32 M CB 2.305 34.900 32.600 -0.007 0.000 1.708 32 M HN 0.222 nan 8.290 nan 0.000 0.463 33 T N 1.457 116.081 114.554 0.117 0.000 2.812 33 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 33 T C -0.824 173.906 174.700 0.050 0.000 0.990 33 T CA -0.550 61.631 62.100 0.135 0.000 0.960 33 T CB 1.837 70.822 68.868 0.195 0.000 0.948 33 T HN 0.496 nan 8.240 nan 0.000 0.438 34 V N 2.168 122.111 119.914 0.048 0.000 2.628 34 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 34 V C -0.251 175.840 176.094 -0.005 0.000 1.045 34 V CA -0.864 61.453 62.300 0.029 0.000 0.905 34 V CB 1.849 33.708 31.823 0.061 0.000 0.997 34 V HN 1.076 nan 8.190 nan 0.000 0.436 35 C N 5.167 124.453 119.300 -0.022 0.000 2.441 35 C HA 0.847 5.307 4.460 -0.000 0.000 0.318 35 C C -0.651 174.293 174.990 -0.075 0.000 1.222 35 C CA -0.164 58.824 59.018 -0.050 0.000 1.474 35 C CB 0.742 28.456 27.740 -0.043 0.000 2.125 35 C HN 0.724 nan 8.230 nan 0.000 0.479 36 V N 7.497 127.333 119.914 -0.129 0.000 2.483 36 V HA 0.508 4.628 4.120 -0.000 0.000 0.297 36 V C -0.458 175.468 176.094 -0.279 0.000 1.027 36 V CA -0.293 61.883 62.300 -0.207 0.000 0.855 36 V CB 1.498 33.147 31.823 -0.290 0.000 0.995 36 V HN 0.785 nan 8.190 nan 0.000 0.424 37 L N 5.963 127.053 121.223 -0.222 0.000 2.341 37 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 37 L C -0.716 176.024 176.870 -0.217 0.000 1.005 37 L CA -0.509 54.191 54.840 -0.234 0.000 0.818 37 L CB 1.925 43.928 42.059 -0.095 0.000 1.259 37 L HN 0.388 nan 8.230 nan 0.000 0.418 38 L N 2.533 123.524 121.223 -0.386 0.000 2.331 38 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 38 L C -0.265 176.572 176.870 -0.054 0.000 1.022 38 L CA -0.609 54.054 54.840 -0.295 0.000 0.812 38 L CB 1.940 43.715 42.059 -0.472 0.000 1.257 38 L HN 0.614 nan 8.230 nan 0.000 0.435 39 E N 0.446 120.646 120.200 -0.000 0.000 2.277 39 E HA 0.803 5.153 4.350 -0.000 0.000 0.266 39 E C -0.307 176.305 176.600 0.020 0.000 0.901 39 E CA -0.645 55.803 56.400 0.078 0.000 0.782 39 E CB 2.743 32.523 29.700 0.134 0.000 1.228 39 E HN 0.775 nan 8.360 nan 0.000 0.424 40 G N 0.809 109.650 108.800 0.067 0.000 2.399 40 G HA2 0.001 3.961 3.960 -0.000 0.000 0.256 40 G HA3 0.001 3.961 3.960 -0.000 0.000 0.256 40 G C -1.285 173.694 174.900 0.131 0.000 1.236 40 G CA -0.869 44.247 45.100 0.026 0.000 0.914 40 G HN 0.431 nan 8.290 nan 0.000 0.482 41 E N 1.124 121.402 120.200 0.129 0.000 1.972 41 E HA 0.291 4.641 4.350 -0.000 0.000 0.292 41 E C 0.936 177.663 176.600 0.210 0.000 1.193 41 E CA 0.020 56.538 56.400 0.197 0.000 1.228 41 E CB -0.250 29.587 29.700 0.229 0.000 1.167 41 E HN 0.482 nan 8.360 nan 0.000 0.479 42 I N -1.755 118.922 120.570 0.178 0.000 4.240 42 I HA 0.086 4.256 4.170 -0.000 0.000 0.331 42 I C 1.629 177.868 176.117 0.203 0.000 1.381 42 I CA -0.366 61.039 61.300 0.176 0.000 1.136 42 I CB 0.289 38.402 38.000 0.188 0.000 1.137 42 I HN 0.015 nan 8.210 nan 0.000 0.411 43 E N 2.091 122.395 120.200 0.172 0.000 2.160 43 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 43 E C 1.770 178.482 176.600 0.188 0.000 0.991 43 E CA 2.158 58.662 56.400 0.174 0.000 0.810 43 E CB -1.190 28.550 29.700 0.068 0.000 0.742 43 E HN 0.676 nan 8.360 nan 0.000 0.466 44 T N -0.307 114.310 114.554 0.105 0.000 3.035 44 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 44 T C 2.059 176.771 174.700 0.021 0.000 1.109 44 T CA 1.214 63.348 62.100 0.057 0.000 1.119 44 T CB -0.383 68.499 68.868 0.023 0.000 0.900 44 T HN 0.292 nan 8.240 nan 0.000 0.503 45 S N 0.430 116.128 115.700 -0.004 0.000 2.423 45 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 45 S C 1.681 176.159 174.600 -0.203 0.000 1.014 45 S CA 0.356 58.461 58.200 -0.159 0.000 0.965 45 S CB -0.840 62.164 63.200 -0.326 0.000 0.785 45 S HN 0.629 nan 8.310 nan 0.000 0.495 46 Y N 2.642 122.904 120.300 -0.063 0.000 2.269 46 Y HA 0.071 4.621 4.550 -0.000 0.000 0.294 46 Y C 3.209 179.089 175.900 -0.033 0.000 1.120 46 Y CA 1.237 59.308 58.100 -0.047 0.000 1.159 46 Y CB -0.758 37.680 38.460 -0.037 0.000 1.024 46 Y HN 0.519 nan 8.280 nan 0.000 0.532 47 T N -3.540 111.095 114.554 0.135 0.000 3.051 47 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 47 T C 1.157 175.877 174.700 0.033 0.000 1.085 47 T CA 0.475 62.619 62.100 0.072 0.000 1.109 47 T CB 0.159 69.061 68.868 0.057 0.000 0.921 47 T HN -0.065 nan 8.240 nan 0.000 0.488 48 K N 0.602 121.013 120.400 0.017 0.000 2.533 48 K HA 0.635 4.955 4.320 -0.000 0.000 0.202 48 K C 0.723 177.311 176.600 -0.019 0.000 1.096 48 K CA 0.337 56.624 56.287 -0.000 0.000 1.056 48 K CB 0.721 33.222 32.500 0.001 0.000 0.890 48 K HN 0.380 nan 8.250 nan 0.000 0.552 49 A N 2.035 124.835 122.820 -0.034 0.000 2.832 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.280 49 A C -0.102 177.445 177.584 -0.062 0.000 1.464 49 A CA 1.258 53.262 52.037 -0.056 0.000 0.804 49 A CB -2.039 16.936 19.000 -0.043 0.000 1.020 49 A HN 0.355 nan 8.150 nan 0.000 0.563 50 D N -0.189 120.173 120.400 -0.063 0.000 2.456 50 D HA 0.422 5.061 4.640 -0.000 0.000 0.219 50 D C 0.799 177.046 176.300 -0.089 0.000 1.126 50 D CA -0.482 53.481 54.000 -0.061 0.000 0.890 50 D CB 0.073 40.847 40.800 -0.042 0.000 1.025 50 D HN 0.205 nan 8.370 nan 0.000 0.511 51 N N 1.359 120.004 118.700 -0.091 0.000 2.467 51 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 51 N C 1.666 177.122 175.510 -0.090 0.000 1.106 51 N CA 0.395 53.380 53.050 -0.109 0.000 0.892 51 N CB 0.139 38.568 38.487 -0.097 0.000 0.969 51 N HN 0.520 nan 8.380 nan 0.000 0.454 52 S N 0.078 115.733 115.700 -0.076 0.000 2.440 52 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 52 S C 1.869 176.407 174.600 -0.104 0.000 1.010 52 S CA 1.195 59.350 58.200 -0.075 0.000 0.972 52 S CB -0.572 62.586 63.200 -0.071 0.000 0.774 52 S HN 0.161 nan 8.310 nan 0.000 0.501 53 V N -1.095 118.754 119.914 -0.109 0.000 3.573 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.270 53 V C 0.701 176.840 176.094 0.075 0.000 1.221 53 V CA -0.106 62.137 62.300 -0.094 0.000 1.163 53 V CB -1.044 30.758 31.823 -0.035 0.000 0.847 53 V HN 0.491 nan 8.190 nan 0.000 0.468 54 I N 1.506 122.047 120.570 -0.047 0.000 2.312 54 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 54 I C -0.156 175.962 176.117 0.002 0.000 1.031 54 I CA -0.563 60.686 61.300 -0.084 0.000 1.293 54 I CB 1.601 39.459 38.000 -0.237 0.000 1.403 54 I HN -0.074 nan 8.210 nan 0.000 0.484 55 V N 7.259 127.202 119.914 0.049 0.000 2.397 55 V HA 0.152 4.272 4.120 -0.000 0.000 0.262 55 V C 1.007 177.160 176.094 0.097 0.000 1.047 55 V CA -0.468 61.809 62.300 -0.039 0.000 1.003 55 V CB 0.469 32.116 31.823 -0.293 0.000 1.037 55 V HN 0.866 nan 8.190 nan 0.000 0.480 56 A N 4.465 127.326 122.820 0.069 0.000 2.561 56 A HA 0.226 4.546 4.320 -0.000 0.000 0.234 56 A C 1.742 179.383 177.584 0.095 0.000 1.055 56 A CA 0.533 52.621 52.037 0.084 0.000 0.756 56 A CB 0.122 19.153 19.000 0.051 0.000 0.986 56 A HN 1.097 nan 8.150 nan 0.000 0.505 57 T N -0.679 113.939 114.554 0.107 0.000 2.833 57 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 57 T C 1.220 175.936 174.700 0.027 0.000 1.054 57 T CA 1.984 64.110 62.100 0.045 0.000 1.135 57 T CB -0.447 68.449 68.868 0.047 0.000 0.869 57 T HN 0.734 nan 8.240 nan 0.000 0.466 58 D N 1.054 121.482 120.400 0.046 0.000 2.144 58 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 58 D C 2.186 178.528 176.300 0.070 0.000 0.984 58 D CA 1.192 55.224 54.000 0.054 0.000 0.834 58 D CB -0.227 40.606 40.800 0.055 0.000 0.955 58 D HN 0.436 nan 8.370 nan 0.000 0.465 59 S N -0.542 115.208 115.700 0.082 0.000 2.387 59 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 59 S C 2.028 176.721 174.600 0.156 0.000 1.026 59 S CA 0.448 58.719 58.200 0.118 0.000 0.972 59 S CB -0.190 63.088 63.200 0.129 0.000 0.814 59 S HN 0.344 nan 8.310 nan 0.000 0.477 60 I N 1.787 122.431 120.570 0.124 0.000 2.163 60 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 60 I C 2.559 178.727 176.117 0.085 0.000 1.085 60 I CA 1.291 62.675 61.300 0.141 0.000 1.347 60 I CB -0.329 37.604 38.000 -0.112 0.000 1.044 60 I HN 0.260 nan 8.210 nan 0.000 0.408 61 K N 1.189 121.589 120.400 0.000 0.000 2.009 61 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 61 K C 1.973 178.506 176.600 -0.112 0.000 1.049 61 K CA 1.991 58.215 56.287 -0.105 0.000 0.929 61 K CB -0.121 32.349 32.500 -0.049 0.000 0.714 61 K HN 0.255 nan 8.250 nan 0.000 0.440 62 N N 0.299 119.037 118.700 0.064 0.000 2.094 62 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 62 N C 1.710 177.279 175.510 0.099 0.000 1.023 62 N CA 1.919 55.054 53.050 0.143 0.000 0.857 62 N CB -0.796 37.771 38.487 0.133 0.000 1.013 62 N HN 0.294 nan 8.380 nan 0.000 0.426 63 T N 1.614 116.212 114.554 0.074 0.000 2.788 63 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 63 T C 2.109 176.793 174.700 -0.026 0.000 1.044 63 T CA 0.553 62.649 62.100 -0.006 0.000 1.139 63 T CB -0.145 68.741 68.868 0.031 0.000 0.867 63 T HN 0.193 nan 8.240 nan 0.000 0.454 64 I N -0.040 120.533 120.570 0.005 0.000 2.163 64 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 64 I C 2.124 178.288 176.117 0.078 0.000 1.085 64 I CA 1.678 62.978 61.300 0.000 0.000 1.347 64 I CB -0.475 37.453 38.000 -0.122 0.000 1.044 64 I HN 0.313 nan 8.210 nan 0.000 0.408 65 Y N 0.457 120.818 120.300 0.102 0.000 2.181 65 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 65 Y C 2.547 178.478 175.900 0.052 0.000 1.146 65 Y CA 0.927 59.073 58.100 0.077 0.000 1.164 65 Y CB -0.325 38.170 38.460 0.058 0.000 0.982 65 Y HN 0.080 nan 8.280 nan 0.000 0.515 66 I N -0.387 120.287 120.570 0.173 0.000 2.226 66 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 66 I C 2.196 178.334 176.117 0.036 0.000 1.100 66 I CA 1.579 62.919 61.300 0.067 0.000 1.374 66 I CB -0.510 37.491 38.000 0.002 0.000 1.057 66 I HN 0.219 nan 8.210 nan 0.000 0.413 67 T N 0.561 115.131 114.554 0.027 0.000 2.821 67 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 67 T C 2.045 176.889 174.700 0.240 0.000 1.046 67 T CA 1.296 63.420 62.100 0.040 0.000 1.139 67 T CB -0.272 68.545 68.868 -0.086 0.000 0.871 67 T HN 0.466 nan 8.240 nan 0.000 0.454 68 A N 1.522 124.528 122.820 0.310 0.000 1.972 68 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 68 A C 2.173 179.785 177.584 0.046 0.000 1.169 68 A CA 1.818 53.930 52.037 0.126 0.000 0.635 68 A CB -0.424 18.590 19.000 0.023 0.000 0.810 68 A HN 0.356 nan 8.150 nan 0.000 0.446 69 K N 0.092 120.535 120.400 0.072 0.000 2.155 69 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 69 K C 1.769 178.382 176.600 0.023 0.000 1.052 69 K CA 1.725 58.035 56.287 0.038 0.000 0.948 69 K CB -0.253 32.272 32.500 0.042 0.000 0.728 69 K HN 0.576 nan 8.250 nan 0.000 0.448 70 Q N -0.161 119.655 119.800 0.028 0.000 2.319 70 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 70 Q C -0.486 175.522 176.000 0.014 0.000 0.896 70 Q CA -0.001 55.809 55.803 0.010 0.000 0.942 70 Q CB 0.530 29.262 28.738 -0.010 0.000 1.083 70 Q HN 0.218 nan 8.270 nan 0.000 0.510 71 N N 0.503 119.225 118.700 0.035 0.000 2.610 71 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 71 N C -2.946 172.564 175.510 -0.001 0.000 1.348 71 N CA -1.482 51.592 53.050 0.039 0.000 0.819 71 N CB 1.942 40.490 38.487 0.102 0.000 1.521 71 N HN -0.186 nan 8.380 nan 0.000 0.497 72 P HA 0.032 nan 4.420 nan 0.000 0.268 72 P C 0.874 178.066 177.300 -0.180 0.000 1.205 72 P CA -0.151 62.864 63.100 -0.142 0.000 0.771 72 P CB 0.772 32.395 31.700 -0.128 0.000 0.858 73 V N -0.709 118.937 119.914 -0.446 0.000 3.647 73 V HA 0.182 4.302 4.120 -0.000 0.000 0.279 73 V C 0.736 176.554 176.094 -0.459 0.000 1.314 73 V CA 0.518 62.417 62.300 -0.668 0.000 1.125 73 V CB -0.446 30.860 31.823 -0.862 0.000 0.907 73 V HN 0.596 nan 8.190 nan 0.000 0.434 74 T N 2.167 116.478 114.554 -0.405 0.000 2.893 74 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 74 T C -2.927 171.681 174.700 -0.153 0.000 1.028 74 T CA -1.626 60.303 62.100 -0.285 0.000 0.995 74 T CB 2.084 70.737 68.868 -0.360 0.000 1.051 74 T HN 0.313 nan 8.240 nan 0.000 0.470 75 P HA 0.281 nan 4.420 nan 0.000 0.274 75 P C -2.171 175.050 177.300 -0.132 0.000 1.237 75 P CA -1.397 61.652 63.100 -0.085 0.000 0.793 75 P CB 0.474 32.185 31.700 0.020 0.000 0.977 76 P HA -0.152 nan 4.420 nan 0.000 0.220 76 P C 1.035 178.237 177.300 -0.163 0.000 1.148 76 P CA 1.412 64.451 63.100 -0.101 0.000 0.803 76 P CB 0.208 31.841 31.700 -0.110 0.000 0.782 77 E N -0.079 119.909 120.200 -0.355 0.000 2.085 77 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 77 E C 2.010 178.301 176.600 -0.515 0.000 0.994 77 E CA 0.807 56.841 56.400 -0.611 0.000 0.801 77 E CB -1.113 27.725 29.700 -1.437 0.000 0.743 77 E HN 0.165 nan 8.360 nan 0.000 0.453 78 L N -0.299 120.679 121.223 -0.408 0.000 2.005 78 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 78 L C 2.020 178.817 176.870 -0.122 0.000 1.072 78 L CA 1.544 56.251 54.840 -0.221 0.000 0.744 78 L CB -0.649 41.343 42.059 -0.111 0.000 0.895 78 L HN 0.133 nan 8.230 nan 0.000 0.433 79 F N 0.691 120.524 119.950 -0.194 0.000 2.095 79 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 79 F C 2.203 177.929 175.800 -0.124 0.000 1.104 79 F CA 1.797 59.708 58.000 -0.150 0.000 1.232 79 F CB -1.036 37.874 39.000 -0.150 0.000 0.987 79 F HN 0.156 nan 8.300 nan 0.000 0.475 80 G N -1.033 107.650 108.800 -0.195 0.000 2.442 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 80 G C 1.819 176.578 174.900 -0.234 0.000 1.141 80 G CA 1.035 45.993 45.100 -0.237 0.000 0.763 80 G HN 0.444 nan 8.290 nan 0.000 0.554 81 S N 0.375 115.948 115.700 -0.212 0.000 2.368 81 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 81 S C 2.280 176.781 174.600 -0.165 0.000 1.029 81 S CA 0.744 58.846 58.200 -0.163 0.000 0.988 81 S CB -0.182 62.919 63.200 -0.164 0.000 0.838 81 S HN 0.390 nan 8.310 nan 0.000 0.462 82 I N 1.061 121.503 120.570 -0.212 0.000 2.163 82 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 82 I C 2.318 178.299 176.117 -0.227 0.000 1.085 82 I CA 0.867 62.047 61.300 -0.201 0.000 1.347 82 I CB -0.336 37.543 38.000 -0.202 0.000 1.044 82 I HN 0.235 nan 8.210 nan 0.000 0.408 83 L N 1.155 122.156 121.223 -0.370 0.000 2.017 83 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 83 L C 2.358 179.222 176.870 -0.010 0.000 1.073 83 L CA 2.311 56.976 54.840 -0.291 0.000 0.745 83 L CB -1.293 40.473 42.059 -0.488 0.000 0.894 83 L HN 0.204 nan 8.230 nan 0.000 0.432 84 G N -2.269 106.523 108.800 -0.013 0.000 2.402 84 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 84 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 84 G C 1.451 176.387 174.900 0.059 0.000 1.162 84 G CA 1.094 46.237 45.100 0.072 0.000 0.777 84 G HN 0.422 nan 8.290 nan 0.000 0.539 85 T N 0.075 114.620 114.554 -0.016 0.000 2.720 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 85 T C 2.012 176.682 174.700 -0.051 0.000 1.037 85 T CA 1.689 63.770 62.100 -0.032 0.000 1.144 85 T CB -0.353 68.485 68.868 -0.050 0.000 0.864 85 T HN 0.615 nan 8.240 nan 0.000 0.444 86 H N 0.557 119.526 119.070 -0.167 0.000 2.289 86 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 86 H C 1.799 176.974 175.328 -0.254 0.000 1.091 86 H CA 1.830 57.710 56.048 -0.280 0.000 1.274 86 H CB -0.610 28.875 29.762 -0.462 0.000 1.364 86 H HN 0.380 nan 8.280 nan 0.000 0.490 87 F N 0.436 120.283 119.950 -0.171 0.000 2.146 87 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 87 F C 2.598 178.330 175.800 -0.112 0.000 1.096 87 F CA 1.432 59.358 58.000 -0.123 0.000 1.275 87 F CB -0.496 38.496 39.000 -0.013 0.000 1.008 87 F HN 0.366 nan 8.300 nan 0.000 0.480 88 I N -2.059 118.542 120.570 0.051 0.000 2.546 88 I HA -0.095 4.075 4.170 -0.000 0.000 0.255 88 I C 1.764 177.851 176.117 -0.050 0.000 1.163 88 I CA 1.470 62.772 61.300 0.004 0.000 1.457 88 I CB -0.567 37.439 38.000 0.009 0.000 1.092 88 I HN 0.118 nan 8.210 nan 0.000 0.434 89 E N 1.398 121.524 120.200 -0.124 0.000 2.122 89 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 89 E C 1.906 178.362 176.600 -0.240 0.000 0.977 89 E CA 0.634 56.946 56.400 -0.146 0.000 0.820 89 E CB 0.049 29.665 29.700 -0.140 0.000 0.770 89 E HN 0.317 nan 8.360 nan 0.000 0.462 90 K N 0.397 120.526 120.400 -0.452 0.000 2.103 90 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 90 K C -0.255 175.942 176.600 -0.672 0.000 1.052 90 K CA 0.994 56.872 56.287 -0.681 0.000 0.945 90 K CB 0.019 31.816 32.500 -1.171 0.000 0.722 90 K HN -0.015 nan 8.250 nan 0.000 0.443 91 Y N 1.131 121.361 120.300 -0.117 0.000 2.356 91 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 91 Y C 0.664 176.540 175.900 -0.041 0.000 0.958 91 Y CA -1.017 57.061 58.100 -0.037 0.000 1.196 91 Y CB 1.308 39.723 38.460 -0.075 0.000 1.137 91 Y HN -0.020 nan 8.280 nan 0.000 0.485 92 N N 1.248 120.045 118.700 0.163 0.000 2.149 92 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 92 N C 1.627 177.192 175.510 0.091 0.000 1.019 92 N CA 1.649 54.775 53.050 0.127 0.000 0.857 92 N CB -0.223 38.343 38.487 0.132 0.000 0.997 92 N HN 0.776 nan 8.380 nan 0.000 0.426 93 H N -0.775 118.262 119.070 -0.056 0.000 2.539 93 H HA 0.158 4.714 4.556 -0.000 0.000 0.267 93 H C 0.039 175.049 175.328 -0.530 0.000 0.982 93 H CA -0.136 55.778 56.048 -0.223 0.000 1.146 93 H CB 0.098 29.830 29.762 -0.051 0.000 1.382 93 H HN -0.007 nan 8.280 nan 0.000 0.577 94 I N 2.877 123.003 120.570 -0.741 0.000 2.315 94 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 94 I C 0.458 176.297 176.117 -0.464 0.000 1.006 94 I CA -0.464 60.491 61.300 -0.575 0.000 1.265 94 I CB 1.136 38.939 38.000 -0.327 0.000 1.387 94 I HN 0.299 nan 8.210 nan 0.000 0.475 95 H N 4.407 123.450 119.070 -0.046 0.000 2.986 95 H HA 0.550 5.106 4.556 -0.000 0.000 0.267 95 H C 0.195 175.492 175.328 -0.052 0.000 1.072 95 H CA -0.010 56.022 56.048 -0.027 0.000 1.202 95 H CB 1.336 31.097 29.762 -0.002 0.000 1.535 95 H HN 0.628 nan 8.280 nan 0.000 0.522 96 A N 0.668 123.477 122.820 -0.018 0.000 2.574 96 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 96 A C -1.229 176.183 177.584 -0.287 0.000 1.062 96 A CA -0.157 51.785 52.037 -0.158 0.000 0.686 96 A CB 1.463 20.360 19.000 -0.170 0.000 1.285 96 A HN 0.187 nan 8.150 nan 0.000 0.403 97 A N 1.884 124.471 122.820 -0.388 0.000 2.359 97 A HA 0.736 5.056 4.320 -0.000 0.000 0.303 97 A C -1.149 176.158 177.584 -0.463 0.000 1.066 97 A CA -0.519 51.303 52.037 -0.358 0.000 0.730 97 A CB 0.779 19.706 19.000 -0.122 0.000 1.211 97 A HN 0.814 nan 8.150 nan 0.000 0.439 98 H N 2.285 121.287 119.070 -0.114 0.000 2.638 98 H HA 0.416 4.971 4.556 -0.000 0.000 0.303 98 H C -1.041 174.224 175.328 -0.105 0.000 1.034 98 H CA -0.327 55.667 56.048 -0.091 0.000 1.225 98 H CB 1.380 31.090 29.762 -0.086 0.000 1.394 98 H HN 0.320 nan 8.280 nan 0.000 0.477 99 V N 4.158 124.070 119.914 -0.003 0.000 2.357 99 V HA 0.136 4.256 4.120 -0.000 0.000 0.284 99 V C 0.291 176.368 176.094 -0.028 0.000 1.018 99 V CA -0.803 61.475 62.300 -0.037 0.000 0.841 99 V CB 1.465 33.249 31.823 -0.065 0.000 0.991 99 V HN 0.649 nan 8.190 nan 0.000 0.437 100 N N 4.518 123.201 118.700 -0.029 0.000 2.372 100 N HA 0.698 5.438 4.740 -0.000 0.000 0.291 100 N C -1.172 174.320 175.510 -0.030 0.000 1.024 100 N CA -0.447 52.582 53.050 -0.035 0.000 0.873 100 N CB 1.241 39.706 38.487 -0.037 0.000 1.206 100 N HN 0.635 nan 8.380 nan 0.000 0.486 101 I N 2.808 123.353 120.570 -0.041 0.000 2.466 101 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 101 I C -0.835 175.227 176.117 -0.090 0.000 1.026 101 I CA -1.151 60.125 61.300 -0.040 0.000 1.078 101 I CB 2.084 40.079 38.000 -0.007 0.000 1.249 101 I HN 0.179 nan 8.210 nan 0.000 0.429 102 V N 5.059 124.897 119.914 -0.127 0.000 2.350 102 V HA 0.261 4.381 4.120 -0.000 0.000 0.276 102 V C -0.191 175.667 176.094 -0.394 0.000 1.028 102 V CA -0.463 61.697 62.300 -0.232 0.000 0.860 102 V CB 1.229 32.919 31.823 -0.220 0.000 0.990 102 V HN 0.802 nan 8.190 nan 0.000 0.453 103 C N 5.655 124.744 119.300 -0.351 0.000 2.307 103 C HA 0.501 4.961 4.460 -0.000 0.000 0.340 103 C C 0.343 175.087 174.990 -0.409 0.000 1.275 103 C CA -0.793 58.026 59.018 -0.331 0.000 1.811 103 C CB -0.543 27.075 27.740 -0.203 0.000 2.372 103 C HN 0.771 nan 8.230 nan 0.000 0.531 104 H N 1.762 120.769 119.070 -0.106 0.000 2.472 104 H HA 0.362 4.918 4.556 -0.000 0.000 0.335 104 H C 0.053 175.218 175.328 -0.272 0.000 1.136 104 H CA -0.176 55.750 56.048 -0.203 0.000 1.264 104 H CB 0.923 30.528 29.762 -0.262 0.000 1.486 104 H HN 0.530 nan 8.280 nan 0.000 0.517 105 R N 1.724 122.111 120.500 -0.189 0.000 2.298 105 R HA 0.106 4.446 4.340 -0.000 0.000 0.310 105 R C -0.656 175.455 176.300 -0.315 0.000 1.068 105 R CA 0.029 56.032 56.100 -0.161 0.000 0.957 105 R CB 0.703 30.965 30.300 -0.062 0.000 1.003 105 R HN 0.559 nan 8.270 nan 0.000 0.454 106 W N 2.221 123.536 121.300 0.024 0.000 2.485 106 W HA 0.204 4.864 4.660 -0.000 0.000 0.297 106 W C -0.476 176.115 176.519 0.119 0.000 0.999 106 W CA -0.683 56.681 57.345 0.031 0.000 1.512 106 W CB 1.980 31.342 29.460 -0.163 0.000 1.322 106 W HN 0.368 nan 8.180 nan 0.000 0.419 107 T N 3.137 117.945 114.554 0.424 0.000 2.806 107 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 107 T C 0.348 175.277 174.700 0.382 0.000 0.966 107 T CA -0.596 61.702 62.100 0.329 0.000 1.060 107 T CB 0.789 69.783 68.868 0.209 0.000 0.927 107 T HN 0.245 nan 8.240 nan 0.000 0.485 108 R N 3.541 124.234 120.500 0.322 0.000 2.538 108 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 108 R C 0.266 176.564 176.300 -0.004 0.000 1.009 108 R CA 0.106 56.241 56.100 0.058 0.000 1.063 108 R CB 0.204 30.522 30.300 0.029 0.000 0.945 108 R HN 0.614 nan 8.270 nan 0.000 0.414 109 M N 3.126 122.662 119.600 -0.107 0.000 2.243 109 M HA 0.039 4.519 4.480 -0.000 0.000 0.341 109 M C -0.338 175.942 176.300 -0.033 0.000 1.130 109 M CA 0.520 55.788 55.300 -0.054 0.000 1.162 109 M CB 0.713 33.249 32.600 -0.108 0.000 1.497 109 M HN 0.453 nan 8.290 nan 0.000 0.456 110 D N 3.431 123.826 120.400 -0.008 0.000 2.303 110 D HA 0.406 5.046 4.640 -0.000 0.000 0.236 110 D C -0.714 175.582 176.300 -0.006 0.000 1.068 110 D CA -0.174 53.825 54.000 -0.001 0.000 0.830 110 D CB 1.675 42.479 40.800 0.008 0.000 1.109 110 D HN 0.249 nan 8.370 nan 0.000 0.496 111 I N 2.060 122.629 120.570 -0.000 0.000 2.389 111 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 111 I C 0.210 176.329 176.117 0.004 0.000 0.999 111 I CA -0.499 60.798 61.300 -0.004 0.000 1.129 111 I CB 1.273 39.272 38.000 -0.001 0.000 1.288 111 I HN 0.315 nan 8.210 nan 0.000 0.444 112 D N 5.167 125.567 120.400 -0.000 0.000 2.751 112 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 112 D C 1.269 177.570 176.300 0.001 0.000 1.149 112 D CA 1.567 55.568 54.000 0.001 0.000 0.682 112 D CB -0.959 39.842 40.800 0.002 0.000 1.068 112 D HN 1.137 nan 8.370 nan 0.000 0.429 113 G N -0.974 107.827 108.800 0.002 0.000 2.155 113 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 113 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 113 G C 0.218 175.119 174.900 0.001 0.000 0.983 113 G CA 0.907 46.009 45.100 0.003 0.000 0.676 113 G HN 0.477 nan 8.290 nan 0.000 0.528 114 K N 0.434 120.833 120.400 -0.002 0.000 2.378 114 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 114 K C -2.711 173.881 176.600 -0.014 0.000 0.931 114 K CA -2.193 54.088 56.287 -0.010 0.000 0.794 114 K CB 2.402 34.890 32.500 -0.019 0.000 1.181 114 K HN -0.076 nan 8.250 nan 0.000 0.425 115 P HA -0.053 nan 4.420 nan 0.000 0.267 115 P C -0.945 176.313 177.300 -0.070 0.000 1.205 115 P CA 0.039 63.120 63.100 -0.030 0.000 0.765 115 P CB 0.381 32.066 31.700 -0.024 0.000 0.828 116 H N 6.266 125.230 119.070 -0.177 0.000 2.610 116 H HA 0.109 4.665 4.556 -0.000 0.000 0.336 116 H C -1.310 173.836 175.328 -0.303 0.000 1.087 116 H CA -1.743 54.152 56.048 -0.256 0.000 1.405 116 H CB 1.227 30.800 29.762 -0.314 0.000 1.460 116 H HN 0.303 nan 8.280 nan 0.000 0.538 117 P HA -0.093 nan 4.420 nan 0.000 0.226 117 P C 0.307 177.531 177.300 -0.127 0.000 1.153 117 P CA 1.407 64.313 63.100 -0.323 0.000 0.777 117 P CB 0.240 31.771 31.700 -0.282 0.000 0.794 118 H N -4.186 114.846 119.070 -0.063 0.000 3.346 118 H HA 0.439 4.995 4.556 -0.000 0.000 0.253 118 H C -0.933 174.313 175.328 -0.136 0.000 1.204 118 H CA -0.336 55.713 56.048 0.002 0.000 0.996 118 H CB -0.164 29.664 29.762 0.110 0.000 2.713 118 H HN -0.168 nan 8.280 nan 0.000 0.690 119 S N 0.824 116.220 115.700 -0.508 0.000 2.521 119 S HA 0.683 5.153 4.470 -0.000 0.000 0.295 119 S C -1.510 172.603 174.600 -0.812 0.000 1.098 119 S CA -0.409 57.496 58.200 -0.492 0.000 0.999 119 S CB 1.035 63.935 63.200 -0.499 0.000 1.034 119 S HN 0.288 nan 8.310 nan 0.000 0.483 120 F N 2.676 122.614 119.950 -0.020 0.000 2.613 120 F HA 0.656 5.182 4.527 -0.000 0.000 0.314 120 F C -0.240 175.679 175.800 0.199 0.000 1.075 120 F CA -0.876 57.172 58.000 0.081 0.000 0.945 120 F CB 1.561 40.596 39.000 0.059 0.000 1.310 120 F HN 0.468 nan 8.300 nan 0.000 0.467 121 I N 1.453 122.318 120.570 0.491 0.000 2.608 121 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 121 I C -0.687 175.675 176.117 0.409 0.000 1.049 121 I CA -1.073 60.478 61.300 0.420 0.000 1.063 121 I CB 1.637 39.763 38.000 0.210 0.000 1.248 121 I HN 0.630 nan 8.210 nan 0.000 0.424 122 R N 5.739 126.387 120.500 0.247 0.000 2.441 122 R HA 0.139 4.479 4.340 -0.000 0.000 0.300 122 R C -0.799 175.504 176.300 0.004 0.000 1.284 122 R CA -0.321 55.730 56.100 -0.080 0.000 1.069 122 R CB -0.276 29.839 30.300 -0.308 0.000 1.087 122 R HN 0.533 nan 8.270 nan 0.000 0.519 123 D N 3.742 124.164 120.400 0.037 0.000 2.517 123 D HA 0.146 4.786 4.640 -0.000 0.000 0.220 123 D C -0.861 175.452 176.300 0.022 0.000 1.158 123 D CA 0.252 54.279 54.000 0.045 0.000 0.992 123 D CB -0.202 40.643 40.800 0.075 0.000 1.058 123 D HN 0.653 nan 8.370 nan 0.000 0.516 124 S N 1.651 117.352 115.700 0.001 0.000 3.656 124 S HA -0.168 4.302 4.470 -0.000 0.000 0.764 124 S C 0.281 174.867 174.600 -0.022 0.000 1.134 124 S CA -0.347 57.850 58.200 -0.005 0.000 1.138 124 S CB -0.545 62.663 63.200 0.014 0.000 0.596 124 S HN 0.345 nan 8.310 nan 0.000 0.459 125 E N 0.863 121.055 120.200 -0.013 0.000 2.476 125 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 125 E C 0.912 177.519 176.600 0.012 0.000 1.064 125 E CA 0.575 56.970 56.400 -0.008 0.000 0.866 125 E CB -0.125 29.571 29.700 -0.006 0.000 0.952 125 E HN 0.707 nan 8.360 nan 0.000 0.492 126 E N 1.855 122.068 120.200 0.022 0.000 2.502 126 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 126 E C -0.338 176.292 176.600 0.050 0.000 0.974 126 E CA 0.392 56.820 56.400 0.047 0.000 0.936 126 E CB 0.481 30.227 29.700 0.076 0.000 0.926 126 E HN -0.271 nan 8.360 nan 0.000 0.459 127 K N 3.703 124.131 120.400 0.048 0.000 2.267 127 K HA 0.389 4.709 4.320 -0.000 0.000 0.246 127 K C -0.479 176.161 176.600 0.066 0.000 0.954 127 K CA -0.833 55.456 56.287 0.004 0.000 0.824 127 K CB 1.760 34.230 32.500 -0.050 0.000 1.167 127 K HN 0.519 nan 8.250 nan 0.000 0.431 128 R N 1.808 122.305 120.500 -0.004 0.000 2.437 128 R HA 0.338 4.678 4.340 -0.000 0.000 0.310 128 R C -1.048 175.198 176.300 -0.090 0.000 0.955 128 R CA -0.314 55.786 56.100 0.001 0.000 0.851 128 R CB 0.627 30.802 30.300 -0.208 0.000 1.161 128 R HN 0.708 nan 8.270 nan 0.000 0.446 129 N N 1.880 120.530 118.700 -0.082 0.000 2.312 129 N HA 0.543 5.283 4.740 -0.000 0.000 0.296 129 N C -1.403 174.024 175.510 -0.138 0.000 1.193 129 N CA -0.887 52.093 53.050 -0.117 0.000 0.773 129 N CB 2.514 40.935 38.487 -0.110 0.000 1.435 129 N HN 0.338 nan 8.380 nan 0.000 0.484 130 V N -1.841 118.000 119.914 -0.122 0.000 3.007 130 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 130 V C -1.329 174.711 176.094 -0.091 0.000 1.120 130 V CA -0.812 61.415 62.300 -0.121 0.000 0.980 130 V CB 1.891 33.639 31.823 -0.125 0.000 1.033 130 V HN 0.662 nan 8.190 nan 0.000 0.429 131 Q N 2.198 121.953 119.800 -0.076 0.000 2.357 131 Q HA 0.705 5.045 4.340 -0.000 0.000 0.266 131 Q C -1.638 174.350 176.000 -0.019 0.000 1.021 131 Q CA -0.395 55.382 55.803 -0.043 0.000 0.784 131 Q CB 1.749 30.464 28.738 -0.039 0.000 1.243 131 Q HN 0.868 nan 8.270 nan 0.000 0.465 132 V N 4.612 124.515 119.914 -0.019 0.000 2.350 132 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 132 V C -0.852 175.244 176.094 0.004 0.000 1.014 132 V CA -0.780 61.511 62.300 -0.016 0.000 0.831 132 V CB 1.710 33.494 31.823 -0.065 0.000 1.000 132 V HN 0.745 nan 8.190 nan 0.000 0.433 133 D N 4.217 124.636 120.400 0.032 0.000 2.392 133 D HA 0.366 5.006 4.640 -0.000 0.000 0.228 133 D C -0.513 175.765 176.300 -0.038 0.000 1.074 133 D CA -0.110 53.903 54.000 0.022 0.000 0.838 133 D CB 2.413 43.298 40.800 0.141 0.000 1.067 133 D HN 0.253 nan 8.370 nan 0.000 0.511 134 V N 2.997 122.839 119.914 -0.120 0.000 2.328 134 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 134 V C 0.192 176.224 176.094 -0.104 0.000 1.021 134 V CA -0.661 61.594 62.300 -0.076 0.000 0.838 134 V CB 1.624 33.410 31.823 -0.061 0.000 0.999 134 V HN 0.234 nan 8.190 nan 0.000 0.447 135 V N 4.115 124.002 119.914 -0.044 0.000 2.444 135 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 135 V C 0.228 176.326 176.094 0.007 0.000 1.022 135 V CA -0.803 61.483 62.300 -0.024 0.000 0.850 135 V CB 1.755 33.578 31.823 0.001 0.000 0.992 135 V HN 0.909 nan 8.190 nan 0.000 0.426 136 E N 2.906 123.122 120.200 0.027 0.000 2.480 136 E HA 0.329 4.679 4.350 -0.000 0.000 0.258 136 E C 1.319 177.926 176.600 0.013 0.000 0.984 136 E CA 1.223 57.646 56.400 0.038 0.000 0.930 136 E CB 0.447 30.207 29.700 0.099 0.000 0.936 136 E HN 1.063 nan 8.360 nan 0.000 0.466 137 G N 4.369 113.175 108.800 0.011 0.000 2.253 137 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 137 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 137 G C 0.638 175.544 174.900 0.011 0.000 0.998 137 G CA 0.595 45.697 45.100 0.004 0.000 0.621 137 G HN 0.547 nan 8.290 nan 0.000 0.524 138 K N 0.233 120.643 120.400 0.016 0.000 2.592 138 K HA 0.553 4.872 4.320 -0.000 0.000 0.203 138 K C 1.248 177.868 176.600 0.033 0.000 1.070 138 K CA 0.803 57.103 56.287 0.022 0.000 1.062 138 K CB 0.858 33.370 32.500 0.019 0.000 0.814 138 K HN 1.542 nan 8.250 nan 0.000 0.502 139 G N 1.337 110.161 108.800 0.040 0.000 2.552 139 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 139 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 139 G C -0.554 174.386 174.900 0.066 0.000 1.234 139 G CA -0.312 44.826 45.100 0.064 0.000 0.944 139 G HN 0.164 nan 8.290 nan 0.000 0.568 140 I N 1.149 121.788 120.570 0.114 0.000 2.468 140 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 140 I C -1.254 174.955 176.117 0.154 0.000 1.039 140 I CA -0.643 60.733 61.300 0.127 0.000 1.074 140 I CB 2.018 40.109 38.000 0.152 0.000 1.228 140 I HN 0.301 nan 8.210 nan 0.000 0.436 141 D N 8.087 128.545 120.400 0.098 0.000 2.329 141 D HA 0.513 5.153 4.640 -0.000 0.000 0.232 141 D C -0.333 176.035 176.300 0.113 0.000 1.088 141 D CA -0.034 54.018 54.000 0.086 0.000 0.835 141 D CB 2.288 43.122 40.800 0.057 0.000 1.078 141 D HN 0.311 nan 8.370 nan 0.000 0.495 142 I N 1.852 122.528 120.570 0.176 0.000 2.406 142 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 142 I C 0.202 176.470 176.117 0.251 0.000 0.999 142 I CA -0.736 60.680 61.300 0.195 0.000 1.124 142 I CB 1.755 39.882 38.000 0.212 0.000 1.289 142 I HN -0.112 nan 8.210 nan 0.000 0.441 143 K N 4.412 124.871 120.400 0.098 0.000 2.358 143 K HA 0.511 4.831 4.320 -0.000 0.000 0.260 143 K C -0.850 175.667 176.600 -0.139 0.000 0.956 143 K CA -0.411 55.868 56.287 -0.014 0.000 0.834 143 K CB 2.058 34.518 32.500 -0.066 0.000 1.102 143 K HN 0.508 nan 8.250 nan 0.000 0.431 144 S N 1.174 116.660 115.700 -0.357 0.000 2.565 144 S HA 0.546 5.015 4.470 -0.000 0.000 0.290 144 S C -0.604 173.276 174.600 -1.199 0.000 1.150 144 S CA -0.735 57.072 58.200 -0.654 0.000 1.058 144 S CB 1.396 64.211 63.200 -0.640 0.000 1.032 144 S HN 0.703 nan 8.310 nan 0.000 0.510 145 S N 1.120 116.338 115.700 -0.804 0.000 2.596 145 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 145 S C -1.379 173.155 174.600 -0.109 0.000 1.155 145 S CA -1.107 56.705 58.200 -0.647 0.000 0.827 145 S CB 0.608 63.614 63.200 -0.324 0.000 1.130 145 S HN 0.602 nan 8.310 nan 0.000 0.467 146 L N -0.446 120.864 121.223 0.144 0.000 2.342 146 L HA 1.025 5.365 4.340 -0.000 0.000 0.271 146 L C -0.333 176.599 176.870 0.103 0.000 1.008 146 L CA -0.563 54.432 54.840 0.259 0.000 0.818 146 L CB 1.790 44.083 42.059 0.389 0.000 1.296 146 L HN 1.031 nan 8.230 nan 0.000 0.427 147 S N -0.513 115.234 115.700 0.079 0.000 2.579 147 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 147 S C 0.409 175.028 174.600 0.031 0.000 1.141 147 S CA -0.273 57.946 58.200 0.032 0.000 0.843 147 S CB 1.169 64.369 63.200 -0.000 0.000 1.122 147 S HN 2.191 nan 8.310 nan 0.000 0.468 148 G N -0.117 108.690 108.800 0.012 0.000 2.179 148 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 148 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 148 G C -0.213 174.689 174.900 0.004 0.000 1.010 148 G CA 0.337 45.440 45.100 0.005 0.000 0.736 148 G HN 1.429 nan 8.290 nan 0.000 0.513 149 L N 2.192 123.415 121.223 0.000 0.000 2.312 149 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 149 L C 0.355 177.183 176.870 -0.071 0.000 1.091 149 L CA -0.157 54.670 54.840 -0.022 0.000 0.846 149 L CB 0.463 42.514 42.059 -0.014 0.000 1.219 149 L HN 0.068 nan 8.230 nan 0.000 0.439 150 T N 5.544 120.057 114.554 -0.069 0.000 2.744 150 T HA 0.632 4.982 4.350 -0.000 0.000 0.291 150 T C -0.323 174.300 174.700 -0.127 0.000 0.957 150 T CA -0.252 61.796 62.100 -0.087 0.000 1.002 150 T CB 0.960 69.803 68.868 -0.041 0.000 0.919 150 T HN 0.536 nan 8.240 nan 0.000 0.468 151 V N 2.334 122.119 119.914 -0.216 0.000 3.078 151 V HA 0.909 5.028 4.120 -0.000 0.000 0.311 151 V C -1.147 174.840 176.094 -0.178 0.000 1.138 151 V CA -1.196 60.927 62.300 -0.296 0.000 1.007 151 V CB 2.136 33.538 31.823 -0.702 0.000 1.045 151 V HN 0.802 nan 8.190 nan 0.000 0.432 152 L N 2.229 123.452 121.223 -0.001 0.000 2.482 152 L HA 0.760 5.100 4.340 -0.000 0.000 0.263 152 L C -0.929 176.082 176.870 0.235 0.000 0.957 152 L CA -0.505 54.394 54.840 0.099 0.000 0.836 152 L CB 2.093 44.103 42.059 -0.082 0.000 1.324 152 L HN 1.062 nan 8.230 nan 0.000 0.406 153 K N 1.154 121.655 120.400 0.169 0.000 2.371 153 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 153 K C -0.188 176.340 176.600 -0.121 0.000 0.934 153 K CA -0.261 56.010 56.287 -0.026 0.000 0.798 153 K CB 1.970 34.317 32.500 -0.254 0.000 1.204 153 K HN 0.518 nan 8.250 nan 0.000 0.427 154 S N 0.619 116.250 115.700 -0.116 0.000 2.548 154 S HA 0.044 4.514 4.470 -0.000 0.000 0.215 154 S C 0.570 175.107 174.600 -0.105 0.000 0.976 154 S CA 0.252 58.364 58.200 -0.146 0.000 0.908 154 S CB 0.103 63.236 63.200 -0.111 0.000 0.781 154 S HN 0.779 nan 8.310 nan 0.000 0.519 155 T N 0.450 114.956 114.554 -0.080 0.000 2.661 155 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 155 T C -1.508 173.159 174.700 -0.055 0.000 1.441 155 T CA -0.376 61.703 62.100 -0.036 0.000 0.999 155 T CB 0.477 69.343 68.868 -0.003 0.000 1.650 155 T HN 0.022 nan 8.240 nan 0.000 0.489 156 N N 0.322 119.012 118.700 -0.015 0.000 2.758 156 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 156 N C -1.085 174.389 175.510 -0.059 0.000 1.076 156 N CA 1.406 54.440 53.050 -0.026 0.000 0.696 156 N CB -1.211 37.242 38.487 -0.056 0.000 0.979 156 N HN 0.651 nan 8.380 nan 0.000 0.550 157 S N -0.439 115.249 115.700 -0.020 0.000 2.571 157 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 157 S C -0.929 173.714 174.600 0.072 0.000 1.128 157 S CA -0.599 57.595 58.200 -0.011 0.000 0.970 157 S CB 1.320 64.491 63.200 -0.049 0.000 1.039 157 S HN 0.200 nan 8.310 nan 0.000 0.485 158 Q N 2.065 121.918 119.800 0.088 0.000 2.451 158 Q HA 0.644 4.984 4.340 -0.000 0.000 0.281 158 Q C -1.856 174.228 176.000 0.139 0.000 1.099 158 Q CA -0.839 55.043 55.803 0.131 0.000 0.806 158 Q CB 2.519 31.374 28.738 0.195 0.000 1.419 158 Q HN 0.631 nan 8.270 nan 0.000 0.427 159 F N 3.028 122.927 119.950 -0.085 0.000 3.152 159 F HA 0.425 4.952 4.527 0.000 0.000 0.367 159 F C -2.011 173.797 175.800 0.013 0.000 1.272 159 F CA -0.394 57.539 58.000 -0.111 0.000 1.172 159 F CB 0.885 39.854 39.000 -0.052 0.000 1.552 159 F HN 0.619 nan 8.300 nan 0.000 0.616 160 W N 3.110 124.088 121.300 -0.537 0.000 3.042 160 W HA 0.639 5.299 4.660 -0.001 0.000 0.342 160 W C 0.331 176.533 176.519 -0.528 0.000 1.240 160 W CA -1.397 55.569 57.345 -0.631 0.000 1.166 160 W CB 1.124 30.003 29.460 -0.969 0.000 1.469 160 W HN 1.150 nan 8.180 nan 0.000 0.579 161 G N 0.757 109.423 108.800 -0.224 0.000 2.143 161 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 161 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 161 G C -0.329 174.396 174.900 -0.292 0.000 0.981 161 G CA 0.260 45.262 45.100 -0.164 0.000 0.665 161 G HN 0.878 nan 8.290 nan 0.000 0.528 162 F N -0.629 119.123 119.950 -0.330 0.000 2.399 162 F HA 0.744 5.271 4.527 0.000 0.000 0.313 162 F C 0.873 176.619 175.800 -0.091 0.000 1.202 162 F CA -1.831 56.019 58.000 -0.249 0.000 1.192 162 F CB 0.483 39.296 39.000 -0.312 0.000 1.256 162 F HN 0.127 nan 8.300 nan 0.000 0.558 163 L N 2.358 123.686 121.223 0.174 0.000 2.499 163 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 163 L C -0.387 176.575 176.870 0.154 0.000 1.195 163 L CA 0.152 55.059 54.840 0.112 0.000 0.882 163 L CB 0.183 42.313 42.059 0.118 0.000 1.133 163 L HN 0.706 nan 8.230 nan 0.000 0.483 164 R N 4.228 124.764 120.500 0.060 0.000 2.439 164 R HA 0.450 4.790 4.340 -0.000 0.000 0.310 164 R C -1.353 174.994 176.300 0.078 0.000 0.955 164 R CA -0.772 55.371 56.100 0.072 0.000 0.853 164 R CB 1.555 31.845 30.300 -0.017 0.000 1.171 164 R HN 0.764 nan 8.270 nan 0.000 0.449 165 D N 0.349 120.815 120.400 0.110 0.000 3.009 165 D HA -0.038 4.602 4.640 -0.000 0.000 0.318 165 D C 0.538 176.886 176.300 0.080 0.000 1.273 165 D CA -0.686 53.376 54.000 0.103 0.000 1.001 165 D CB 0.163 41.053 40.800 0.151 0.000 1.411 165 D HN 0.367 nan 8.370 nan 0.000 0.577 166 E N -0.502 119.711 120.200 0.021 0.000 2.478 166 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 166 E C 0.533 176.975 176.600 -0.263 0.000 1.046 166 E CA 0.800 57.118 56.400 -0.136 0.000 0.870 166 E CB -0.496 29.064 29.700 -0.235 0.000 0.818 166 E HN 0.565 nan 8.360 nan 0.000 0.527 167 Y N 1.330 121.654 120.300 0.039 0.000 2.457 167 Y HA 0.177 4.727 4.550 -0.000 0.000 0.263 167 Y C 0.608 176.539 175.900 0.052 0.000 1.164 167 Y CA 0.246 58.370 58.100 0.040 0.000 1.274 167 Y CB 0.724 39.207 38.460 0.038 0.000 1.097 167 Y HN -0.151 nan 8.280 nan 0.000 0.523 168 T N 0.051 114.708 114.554 0.172 0.000 2.744 168 T HA 0.218 4.568 4.350 -0.000 0.000 0.291 168 T C 1.076 175.849 174.700 0.122 0.000 0.957 168 T CA -0.020 62.182 62.100 0.170 0.000 1.002 168 T CB 1.262 70.253 68.868 0.206 0.000 0.919 168 T HN 0.340 nan 8.240 nan 0.000 0.468 169 T N 0.366 114.988 114.554 0.114 0.000 2.958 169 T HA 0.217 4.567 4.350 -0.000 0.000 0.256 169 T C 0.590 175.349 174.700 0.098 0.000 0.983 169 T CA -0.463 61.686 62.100 0.081 0.000 0.924 169 T CB -0.083 68.810 68.868 0.042 0.000 1.136 169 T HN 0.308 nan 8.240 nan 0.000 0.506 170 L N 3.023 124.329 121.223 0.137 0.000 2.540 170 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 170 L C -0.036 176.995 176.870 0.268 0.000 1.212 170 L CA 0.052 54.981 54.840 0.148 0.000 0.893 170 L CB 0.093 42.200 42.059 0.079 0.000 1.138 170 L HN 0.099 nan 8.230 nan 0.000 0.491 171 K N 4.674 125.188 120.400 0.190 0.000 2.298 171 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 171 K C -0.136 176.626 176.600 0.270 0.000 1.032 171 K CA -0.345 56.060 56.287 0.196 0.000 0.958 171 K CB 0.492 33.075 32.500 0.137 0.000 0.978 171 K HN 0.609 nan 8.250 nan 0.000 0.472 172 E N 1.044 121.355 120.200 0.185 0.000 2.437 172 E HA -0.041 4.309 4.350 -0.000 0.000 0.263 172 E C -0.196 176.384 176.600 -0.033 0.000 1.030 172 E CA 0.549 56.958 56.400 0.015 0.000 0.934 172 E CB 0.859 30.412 29.700 -0.245 0.000 0.943 172 E HN 0.355 nan 8.360 nan 0.000 0.444 173 T N 2.000 116.453 114.554 -0.169 0.000 2.912 173 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 173 T C -0.587 174.027 174.700 -0.143 0.000 1.052 173 T CA -0.665 61.447 62.100 0.019 0.000 0.996 173 T CB 0.596 69.578 68.868 0.189 0.000 1.070 173 T HN 0.555 nan 8.240 nan 0.000 0.465 174 W N 2.076 123.503 121.300 0.212 0.000 3.127 174 W HA 0.292 4.952 4.660 -0.000 0.000 0.344 174 W C 0.097 176.715 176.519 0.166 0.000 1.151 174 W CA -0.339 57.127 57.345 0.201 0.000 1.765 174 W CB 0.586 30.072 29.460 0.043 0.000 1.085 174 W HN 0.591 nan 8.180 nan 0.000 0.596 175 D N 0.829 121.415 120.400 0.309 0.000 2.419 175 D HA 0.143 4.783 4.640 -0.000 0.000 0.219 175 D C -0.571 175.844 176.300 0.192 0.000 1.349 175 D CA -0.059 54.071 54.000 0.217 0.000 0.964 175 D CB 0.920 41.840 40.800 0.200 0.000 1.463 175 D HN 0.031 nan 8.370 nan 0.000 0.573 176 R N 2.172 122.757 120.500 0.141 0.000 2.855 176 R HA 0.695 5.035 4.340 -0.000 0.000 0.266 176 R C -0.565 175.744 176.300 0.015 0.000 1.034 176 R CA -0.970 55.206 56.100 0.126 0.000 0.944 176 R CB 0.992 31.387 30.300 0.158 0.000 1.219 176 R HN 0.152 nan 8.270 nan 0.000 0.474 177 I N 1.479 122.019 120.570 -0.051 0.000 2.575 177 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 177 I C -0.489 175.584 176.117 -0.074 0.000 1.085 177 I CA -0.701 60.496 61.300 -0.171 0.000 1.403 177 I CB 1.174 38.933 38.000 -0.402 0.000 1.409 177 I HN 0.390 nan 8.210 nan 0.000 0.557 178 L N 6.400 127.573 121.223 -0.084 0.000 2.376 178 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 178 L C -0.602 176.324 176.870 0.093 0.000 0.987 178 L CA 0.276 55.120 54.840 0.007 0.000 0.828 178 L CB 1.639 43.694 42.059 -0.007 0.000 1.249 178 L HN 0.567 nan 8.230 nan 0.000 0.409 179 S N 3.062 118.804 115.700 0.069 0.000 2.541 179 S HA 0.890 5.360 4.470 -0.000 0.000 0.280 179 S C -0.879 173.740 174.600 0.031 0.000 1.112 179 S CA -0.175 58.061 58.200 0.060 0.000 0.925 179 S CB 1.577 64.789 63.200 0.020 0.000 1.067 179 S HN 0.897 nan 8.310 nan 0.000 0.479 180 T N 1.638 116.166 114.554 -0.043 0.000 2.792 180 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 180 T C -2.393 172.250 174.700 -0.095 0.000 1.310 180 T CA -0.627 61.435 62.100 -0.064 0.000 1.007 180 T CB 1.385 70.223 68.868 -0.050 0.000 1.335 180 T HN 0.595 nan 8.240 nan 0.000 0.504 181 D N 2.282 122.645 120.400 -0.062 0.000 2.392 181 D HA 0.413 5.052 4.640 -0.000 0.000 0.228 181 D C -0.196 176.087 176.300 -0.029 0.000 1.074 181 D CA -0.147 53.823 54.000 -0.050 0.000 0.838 181 D CB 1.673 42.455 40.800 -0.031 0.000 1.067 181 D HN 0.293 nan 8.370 nan 0.000 0.511 182 V N 2.495 122.391 119.914 -0.031 0.000 2.455 182 V HA 0.081 4.201 4.120 -0.000 0.000 0.273 182 V C 0.358 176.473 176.094 0.036 0.000 1.045 182 V CA -0.098 62.221 62.300 0.031 0.000 0.976 182 V CB 1.209 33.058 31.823 0.044 0.000 0.993 182 V HN 0.417 nan 8.190 nan 0.000 0.475 183 D N 4.388 124.813 120.400 0.042 0.000 2.453 183 D HA 0.607 5.247 4.640 -0.000 0.000 0.238 183 D C -0.415 175.833 176.300 -0.087 0.000 1.088 183 D CA -0.177 53.818 54.000 -0.008 0.000 0.854 183 D CB 1.600 42.394 40.800 -0.010 0.000 1.076 183 D HN 0.687 nan 8.370 nan 0.000 0.533 184 A N 2.990 125.720 122.820 -0.149 0.000 2.343 184 A HA 0.704 5.024 4.320 -0.000 0.000 0.316 184 A C -0.405 177.097 177.584 -0.138 0.000 1.104 184 A CA -0.582 51.218 52.037 -0.395 0.000 0.768 184 A CB 1.462 20.153 19.000 -0.515 0.000 1.213 184 A HN 0.384 nan 8.150 nan 0.000 0.456 185 T N 2.465 116.921 114.554 -0.162 0.000 2.848 185 T HA 0.583 4.933 4.350 -0.000 0.000 0.285 185 T C -1.000 173.699 174.700 -0.003 0.000 0.995 185 T CA -0.068 61.910 62.100 -0.203 0.000 0.970 185 T CB 0.575 69.331 68.868 -0.187 0.000 0.976 185 T HN 0.710 nan 8.240 nan 0.000 0.441 186 W N 2.399 123.617 121.300 -0.135 0.000 2.475 186 W HA 0.724 5.384 4.660 -0.000 0.000 0.317 186 W C -0.280 176.104 176.519 -0.224 0.000 1.046 186 W CA -1.244 55.967 57.345 -0.224 0.000 1.215 186 W CB 0.663 29.938 29.460 -0.308 0.000 1.335 186 W HN 0.510 nan 8.180 nan 0.000 0.471 187 Q N 3.270 123.008 119.800 -0.103 0.000 2.331 187 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 187 Q C -1.078 174.850 176.000 -0.121 0.000 0.957 187 Q CA -0.415 55.340 55.803 -0.079 0.000 0.923 187 Q CB 0.761 29.476 28.738 -0.037 0.000 1.212 187 Q HN 0.599 nan 8.270 nan 0.000 0.443 188 W N 3.354 124.676 121.300 0.038 0.000 2.202 188 W HA 0.244 4.904 4.660 0.000 0.000 0.332 188 W C 0.502 176.894 176.519 -0.211 0.000 1.263 188 W CA -0.374 56.954 57.345 -0.029 0.000 1.223 188 W CB 0.559 30.055 29.460 0.059 0.000 1.128 188 W HN 0.520 nan 8.180 nan 0.000 0.573 189 K N 3.327 123.702 120.400 -0.043 0.000 2.586 189 K HA -0.214 4.106 4.320 -0.000 0.000 0.280 189 K C 0.666 177.008 176.600 -0.429 0.000 0.972 189 K CA -0.063 56.109 56.287 -0.192 0.000 1.040 189 K CB 0.267 32.667 32.500 -0.166 0.000 0.870 189 K HN 0.571 nan 8.250 nan 0.000 0.497 190 N N 3.227 121.776 118.700 -0.252 0.000 2.412 190 N HA -0.063 4.677 4.740 -0.000 0.000 0.254 190 N C -1.143 174.199 175.510 -0.279 0.000 1.232 190 N CA 0.354 53.278 53.050 -0.211 0.000 0.880 190 N CB 0.228 38.679 38.487 -0.060 0.000 1.076 190 N HN 0.224 nan 8.380 nan 0.000 0.458 191 F N 0.717 120.729 119.950 0.103 0.000 2.422 191 F HA 0.187 4.714 4.527 -0.000 0.000 0.333 191 F C 1.769 177.607 175.800 0.062 0.000 1.095 191 F CA -0.878 57.180 58.000 0.096 0.000 1.038 191 F CB 1.621 40.679 39.000 0.098 0.000 1.156 191 F HN 0.536 nan 8.300 nan 0.000 0.483 192 S N 0.190 116.041 115.700 0.251 0.000 2.522 192 S HA 0.465 4.935 4.470 -0.000 0.000 0.227 192 S C 0.730 175.393 174.600 0.105 0.000 0.986 192 S CA 0.474 58.757 58.200 0.138 0.000 0.929 192 S CB -0.445 62.818 63.200 0.104 0.000 0.769 192 S HN 1.079 nan 8.310 nan 0.000 0.529 193 G N 0.144 109.015 108.800 0.118 0.000 2.317 193 G HA2 0.347 4.307 3.960 -0.000 0.000 0.293 193 G HA3 0.347 4.307 3.960 -0.000 0.000 0.293 193 G C -0.273 174.642 174.900 0.024 0.000 1.287 193 G CA -0.283 44.851 45.100 0.057 0.000 0.850 193 G HN 0.238 nan 8.290 nan 0.000 0.515 194 L N 0.378 121.591 121.223 -0.016 0.000 2.131 194 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 194 L C 2.740 179.567 176.870 -0.073 0.000 1.092 194 L CA 2.973 57.779 54.840 -0.056 0.000 0.759 194 L CB -0.539 41.485 42.059 -0.059 0.000 0.903 194 L HN 0.771 nan 8.230 nan 0.000 0.435 195 Q N -0.589 119.179 119.800 -0.052 0.000 2.084 195 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 195 Q C 2.201 178.144 176.000 -0.096 0.000 0.978 195 Q CA 2.113 57.877 55.803 -0.065 0.000 0.844 195 Q CB -0.165 28.547 28.738 -0.042 0.000 0.898 195 Q HN 0.705 nan 8.270 nan 0.000 0.426 196 E N -0.704 119.459 120.200 -0.061 0.000 2.106 196 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 196 E C 1.977 178.422 176.600 -0.258 0.000 0.984 196 E CA 1.138 57.496 56.400 -0.070 0.000 0.806 196 E CB 0.175 29.958 29.700 0.138 0.000 0.750 196 E HN 0.259 nan 8.360 nan 0.000 0.458 197 V N 1.280 120.986 119.914 -0.345 0.000 2.287 197 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 197 V C 2.420 178.380 176.094 -0.223 0.000 1.053 197 V CA 2.073 64.086 62.300 -0.478 0.000 1.027 197 V CB -0.560 31.055 31.823 -0.347 0.000 0.646 197 V HN 0.275 nan 8.190 nan 0.000 0.447 198 R N 0.790 121.189 120.500 -0.168 0.000 2.105 198 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 198 R C 2.550 178.751 176.300 -0.164 0.000 1.135 198 R CA 1.774 57.802 56.100 -0.121 0.000 0.967 198 R CB -0.637 29.602 30.300 -0.101 0.000 0.861 198 R HN 0.715 nan 8.270 nan 0.000 0.442 199 S N 0.027 115.570 115.700 -0.263 0.000 2.469 199 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 199 S C 1.199 175.507 174.600 -0.487 0.000 0.998 199 S CA 0.893 58.871 58.200 -0.369 0.000 0.957 199 S CB -0.142 62.785 63.200 -0.454 0.000 0.764 199 S HN 0.385 nan 8.310 nan 0.000 0.514 200 H N -0.028 118.902 119.070 -0.234 0.000 2.592 200 H HA 0.419 4.974 4.556 -0.000 0.000 0.279 200 H C 1.703 176.752 175.328 -0.466 0.000 1.089 200 H CA -0.087 55.746 56.048 -0.359 0.000 1.150 200 H CB 0.188 29.638 29.762 -0.521 0.000 1.575 200 H HN 0.248 nan 8.280 nan 0.000 0.547 201 V N 1.957 121.788 119.914 -0.139 0.000 2.282 201 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 201 V C -0.427 175.656 176.094 -0.019 0.000 1.057 201 V CA 2.092 64.403 62.300 0.018 0.000 1.032 201 V CB -1.047 30.807 31.823 0.052 0.000 0.645 201 V HN 0.341 nan 8.190 nan 0.000 0.447 202 P HA -0.143 nan 4.420 nan 0.000 0.219 202 P C 1.444 178.742 177.300 -0.004 0.000 1.146 202 P CA 1.254 64.358 63.100 0.006 0.000 0.808 202 P CB -0.089 31.614 31.700 0.005 0.000 0.779 203 K N -1.798 118.522 120.400 -0.132 0.000 2.283 203 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 203 K C 1.652 178.283 176.600 0.050 0.000 1.048 203 K CA 1.067 57.311 56.287 -0.071 0.000 0.948 203 K CB -0.465 31.967 32.500 -0.114 0.000 0.742 203 K HN 0.161 nan 8.250 nan 0.000 0.458 204 F N 1.932 121.981 119.950 0.165 0.000 2.084 204 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 204 F C 2.004 178.013 175.800 0.348 0.000 1.111 204 F CA 1.144 59.306 58.000 0.269 0.000 1.224 204 F CB -0.630 38.404 39.000 0.056 0.000 0.991 204 F HN -0.031 nan 8.300 nan 0.000 0.471 205 D N 0.107 120.745 120.400 0.398 0.000 2.144 205 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 205 D C 2.321 178.853 176.300 0.386 0.000 0.978 205 D CA 1.377 55.592 54.000 0.359 0.000 0.833 205 D CB -0.614 40.321 40.800 0.225 0.000 0.961 205 D HN 0.214 nan 8.370 nan 0.000 0.470 206 A N 0.161 123.141 122.820 0.267 0.000 1.930 206 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 206 A C 2.329 180.002 177.584 0.148 0.000 1.175 206 A CA 1.896 54.043 52.037 0.183 0.000 0.627 206 A CB -0.740 18.330 19.000 0.117 0.000 0.815 206 A HN 0.211 nan 8.150 nan 0.000 0.443 207 T N -1.836 112.844 114.554 0.210 0.000 2.857 207 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 207 T C 1.471 176.079 174.700 -0.153 0.000 1.048 207 T CA 1.227 63.333 62.100 0.010 0.000 1.139 207 T CB -0.314 68.632 68.868 0.130 0.000 0.874 207 T HN 0.751 nan 8.240 nan 0.000 0.455 208 W N 2.382 123.725 121.300 0.072 0.000 2.335 208 W HA -0.088 4.572 4.660 0.000 0.000 0.311 208 W C 2.507 179.006 176.519 -0.033 0.000 1.213 208 W CA 1.282 58.700 57.345 0.121 0.000 1.274 208 W CB -0.571 29.134 29.460 0.408 0.000 1.148 208 W HN 0.220 nan 8.180 nan 0.000 0.498 209 A N -0.108 122.721 122.820 0.016 0.000 1.883 209 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 209 A C 1.926 179.315 177.584 -0.324 0.000 1.186 209 A CA 2.567 54.444 52.037 -0.266 0.000 0.624 209 A CB -1.445 17.590 19.000 0.060 0.000 0.822 209 A HN 0.338 nan 8.150 nan 0.000 0.444 210 T N 0.183 114.593 114.554 -0.240 0.000 2.708 210 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 210 T C 2.234 176.728 174.700 -0.343 0.000 1.037 210 T CA 1.661 63.611 62.100 -0.249 0.000 1.146 210 T CB -0.476 68.261 68.868 -0.218 0.000 0.865 210 T HN 0.612 nan 8.240 nan 0.000 0.435 211 A N 1.484 123.988 122.820 -0.527 0.000 1.908 211 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 211 A C 2.295 179.651 177.584 -0.380 0.000 1.181 211 A CA 1.873 53.577 52.037 -0.555 0.000 0.627 211 A CB -0.578 17.792 19.000 -1.051 0.000 0.818 211 A HN 0.412 nan 8.150 nan 0.000 0.445 212 R N -0.455 119.745 120.500 -0.500 0.000 2.066 212 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 212 R C 2.162 178.307 176.300 -0.259 0.000 1.131 212 R CA 1.654 57.505 56.100 -0.415 0.000 0.955 212 R CB -0.271 29.605 30.300 -0.706 0.000 0.851 212 R HN 0.690 nan 8.270 nan 0.000 0.432 213 E N -0.438 119.609 120.200 -0.255 0.000 2.058 213 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 213 E C 1.963 178.498 176.600 -0.108 0.000 0.997 213 E CA 1.616 57.922 56.400 -0.156 0.000 0.801 213 E CB 0.061 29.675 29.700 -0.143 0.000 0.746 213 E HN 0.157 nan 8.360 nan 0.000 0.450 214 V N 0.868 120.710 119.914 -0.121 0.000 2.343 214 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 214 V C 2.307 178.376 176.094 -0.041 0.000 1.051 214 V CA 2.077 64.328 62.300 -0.081 0.000 1.036 214 V CB -0.625 31.140 31.823 -0.097 0.000 0.654 214 V HN 0.349 nan 8.190 nan 0.000 0.451 215 T N 0.437 114.972 114.554 -0.031 0.000 2.652 215 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 215 T C 1.875 176.594 174.700 0.031 0.000 1.039 215 T CA 1.723 63.839 62.100 0.025 0.000 1.153 215 T CB -0.304 68.593 68.868 0.048 0.000 0.863 215 T HN 0.285 nan 8.240 nan 0.000 0.428 216 L N 0.487 121.709 121.223 -0.003 0.000 2.027 216 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 216 L C 2.704 179.619 176.870 0.074 0.000 1.074 216 L CA 1.410 56.267 54.840 0.030 0.000 0.745 216 L CB -0.442 41.606 42.059 -0.018 0.000 0.898 216 L HN 0.215 nan 8.230 nan 0.000 0.433 217 K N -0.356 120.058 120.400 0.024 0.000 2.057 217 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 217 K C 1.993 178.607 176.600 0.023 0.000 1.050 217 K CA 1.745 58.042 56.287 0.018 0.000 0.935 217 K CB 0.014 32.508 32.500 -0.011 0.000 0.715 217 K HN 0.177 nan 8.250 nan 0.000 0.439 218 T N 0.711 115.277 114.554 0.020 0.000 2.777 218 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 218 T C 1.367 176.083 174.700 0.028 0.000 1.040 218 T CA 1.248 63.351 62.100 0.005 0.000 1.141 218 T CB -0.362 68.495 68.868 -0.018 0.000 0.868 218 T HN 0.278 nan 8.240 nan 0.000 0.444 219 F N 2.303 122.216 119.950 -0.062 0.000 2.095 219 F HA -0.050 4.477 4.527 0.000 0.000 0.298 219 F C 2.441 178.215 175.800 -0.044 0.000 1.104 219 F CA 1.184 59.150 58.000 -0.057 0.000 1.232 219 F CB -0.540 38.428 39.000 -0.052 0.000 0.987 219 F HN 0.142 nan 8.300 nan 0.000 0.475 220 A N -0.425 122.428 122.820 0.055 0.000 1.969 220 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 220 A C 2.053 179.580 177.584 -0.096 0.000 1.169 220 A CA 1.779 53.798 52.037 -0.029 0.000 0.635 220 A CB -0.583 18.451 19.000 0.056 0.000 0.810 220 A HN 0.580 nan 8.150 nan 0.000 0.445 221 E N -0.752 119.407 120.200 -0.068 0.000 2.389 221 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 221 E C -0.388 176.171 176.600 -0.069 0.000 0.978 221 E CA -0.168 56.199 56.400 -0.056 0.000 0.912 221 E CB 0.142 29.825 29.700 -0.029 0.000 0.907 221 E HN 0.485 nan 8.360 nan 0.000 0.494 222 D N 1.609 121.954 120.400 -0.092 0.000 2.383 222 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 222 D C -0.333 175.913 176.300 -0.091 0.000 1.166 222 D CA -0.024 53.929 54.000 -0.079 0.000 0.879 222 D CB 0.435 41.187 40.800 -0.079 0.000 1.164 222 D HN -0.154 nan 8.370 nan 0.000 0.462 223 N N 2.641 121.314 118.700 -0.045 0.000 2.508 223 N HA 0.015 4.755 4.740 -0.000 0.000 0.253 223 N C -1.036 174.464 175.510 -0.016 0.000 1.145 223 N CA -0.132 52.904 53.050 -0.022 0.000 0.973 223 N CB 0.132 38.630 38.487 0.018 0.000 1.305 223 N HN 0.176 nan 8.380 nan 0.000 0.506 224 S N 2.490 118.161 115.700 -0.050 0.000 2.510 224 S HA 0.330 4.800 4.470 -0.000 0.000 0.279 224 S C 1.235 175.818 174.600 -0.027 0.000 1.284 224 S CA -0.197 57.971 58.200 -0.053 0.000 1.059 224 S CB 0.477 63.621 63.200 -0.094 0.000 0.901 224 S HN 0.578 nan 8.310 nan 0.000 0.491 225 A N 4.104 126.896 122.820 -0.046 0.000 2.072 225 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 225 A C 0.785 178.348 177.584 -0.035 0.000 1.156 225 A CA 0.683 52.655 52.037 -0.108 0.000 0.701 225 A CB -0.385 18.518 19.000 -0.162 0.000 0.816 225 A HN 1.584 nan 8.150 nan 0.000 0.458 226 S N -3.961 111.746 115.700 0.011 0.000 2.686 226 S HA 0.235 4.704 4.470 -0.000 0.000 0.273 226 S C 0.322 174.903 174.600 -0.032 0.000 1.060 226 S CA -0.047 58.178 58.200 0.041 0.000 0.845 226 S CB 0.438 63.711 63.200 0.121 0.000 1.086 226 S HN 0.304 nan 8.310 nan 0.000 0.461 227 V N 1.658 121.526 119.914 -0.077 0.000 2.343 227 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 227 V C 2.734 178.805 176.094 -0.038 0.000 1.051 227 V CA 2.557 64.823 62.300 -0.057 0.000 1.036 227 V CB -1.289 30.487 31.823 -0.078 0.000 0.654 227 V HN 0.882 nan 8.190 nan 0.000 0.451 228 Q N 0.444 120.226 119.800 -0.029 0.000 2.077 228 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 228 Q C 2.319 178.325 176.000 0.010 0.000 0.989 228 Q CA 2.452 58.253 55.803 -0.004 0.000 0.853 228 Q CB -0.697 28.039 28.738 -0.002 0.000 0.907 228 Q HN 0.674 nan 8.270 nan 0.000 0.418 229 A N -0.658 122.160 122.820 -0.003 0.000 1.898 229 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 229 A C 2.230 179.826 177.584 0.021 0.000 1.183 229 A CA 1.601 53.640 52.037 0.002 0.000 0.622 229 A CB -0.669 18.312 19.000 -0.030 0.000 0.824 229 A HN 0.362 nan 8.150 nan 0.000 0.444 230 T N 0.949 115.492 114.554 -0.018 0.000 2.812 230 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 230 T C 2.056 176.698 174.700 -0.097 0.000 1.042 230 T CA 1.761 63.836 62.100 -0.043 0.000 1.140 230 T CB -0.393 68.446 68.868 -0.048 0.000 0.870 230 T HN 0.691 nan 8.240 nan 0.000 0.445 231 M N -0.147 119.372 119.600 -0.134 0.000 2.229 231 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 231 M C 2.226 178.379 176.300 -0.245 0.000 1.063 231 M CA 1.682 56.775 55.300 -0.346 0.000 1.114 231 M CB -0.868 31.558 32.600 -0.289 0.000 1.387 231 M HN 0.203 nan 8.290 nan 0.000 0.420 232 Y N 1.899 122.110 120.300 -0.149 0.000 2.181 232 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 232 Y C 2.115 177.969 175.900 -0.077 0.000 1.146 232 Y CA 1.907 59.960 58.100 -0.079 0.000 1.164 232 Y CB -0.143 38.288 38.460 -0.048 0.000 0.982 232 Y HN 0.231 nan 8.280 nan 0.000 0.515 233 K N -0.416 119.975 120.400 -0.015 0.000 2.097 233 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 233 K C 2.060 178.577 176.600 -0.138 0.000 1.049 233 K CA 1.940 58.191 56.287 -0.061 0.000 0.933 233 K CB -0.237 32.255 32.500 -0.013 0.000 0.717 233 K HN 0.405 nan 8.250 nan 0.000 0.442 234 M N 0.378 119.871 119.600 -0.179 0.000 2.086 234 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 234 M C 2.485 178.737 176.300 -0.080 0.000 1.067 234 M CA 1.723 56.931 55.300 -0.154 0.000 1.116 234 M CB -0.390 32.026 32.600 -0.306 0.000 1.348 234 M HN 0.214 nan 8.290 nan 0.000 0.407 235 A N 0.852 123.615 122.820 -0.096 0.000 1.877 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 235 A C 1.911 179.386 177.584 -0.183 0.000 1.186 235 A CA 1.975 53.992 52.037 -0.033 0.000 0.620 235 A CB -0.840 18.131 19.000 -0.048 0.000 0.822 235 A HN 0.631 nan 8.150 nan 0.000 0.443 236 E N -0.167 119.833 120.200 -0.333 0.000 2.085 236 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 236 E C 2.154 178.659 176.600 -0.158 0.000 0.994 236 E CA 1.420 57.652 56.400 -0.279 0.000 0.801 236 E CB -0.358 29.168 29.700 -0.290 0.000 0.743 236 E HN 0.761 nan 8.360 nan 0.000 0.453 237 Q N 0.557 120.278 119.800 -0.131 0.000 2.124 237 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 237 Q C 2.302 178.234 176.000 -0.114 0.000 0.977 237 Q CA 1.102 56.844 55.803 -0.102 0.000 0.850 237 Q CB -0.099 28.587 28.738 -0.087 0.000 0.901 237 Q HN 0.351 nan 8.270 nan 0.000 0.429 238 I N 0.358 120.852 120.570 -0.125 0.000 2.226 238 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 238 I C 2.021 178.039 176.117 -0.165 0.000 1.100 238 I CA 1.006 62.205 61.300 -0.169 0.000 1.374 238 I CB -0.172 37.713 38.000 -0.192 0.000 1.057 238 I HN 0.200 nan 8.210 nan 0.000 0.413 239 L N 0.479 121.620 121.223 -0.137 0.000 2.083 239 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 239 L C 2.695 179.502 176.870 -0.104 0.000 1.083 239 L CA 1.248 56.014 54.840 -0.124 0.000 0.752 239 L CB -0.625 41.370 42.059 -0.107 0.000 0.899 239 L HN 0.242 nan 8.230 nan 0.000 0.433 240 A N -0.326 122.437 122.820 -0.094 0.000 2.119 240 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 240 A C 2.189 179.731 177.584 -0.070 0.000 1.153 240 A CA 1.017 53.011 52.037 -0.071 0.000 0.692 240 A CB -0.290 18.673 19.000 -0.062 0.000 0.799 240 A HN 0.347 nan 8.150 nan 0.000 0.458 241 R N -1.737 118.709 120.500 -0.091 0.000 2.397 241 R HA 0.178 4.518 4.340 -0.000 0.000 0.241 241 R C -0.243 176.004 176.300 -0.088 0.000 0.914 241 R CA 0.115 56.165 56.100 -0.084 0.000 1.071 241 R CB 0.487 30.728 30.300 -0.098 0.000 1.116 241 R HN 0.324 nan 8.270 nan 0.000 0.524 242 Q N 0.626 120.364 119.800 -0.104 0.000 2.526 242 Q HA 0.028 4.368 4.340 -0.000 0.000 0.238 242 Q C 0.003 175.947 176.000 -0.092 0.000 0.866 242 Q CA -0.230 55.515 55.803 -0.097 0.000 0.801 242 Q CB 1.261 29.900 28.738 -0.165 0.000 1.380 242 Q HN 0.232 nan 8.270 nan 0.000 0.446 243 Q N 3.228 123.002 119.800 -0.044 0.000 2.364 243 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 243 Q C 0.295 176.276 176.000 -0.031 0.000 0.970 243 Q CA 0.957 56.738 55.803 -0.035 0.000 0.888 243 Q CB 0.106 28.838 28.738 -0.009 0.000 0.951 243 Q HN 0.687 nan 8.270 nan 0.000 0.469 244 L N 0.809 122.027 121.223 -0.009 0.000 2.591 244 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 244 L C 0.278 177.130 176.870 -0.031 0.000 1.133 244 L CA -0.342 54.529 54.840 0.053 0.000 0.880 244 L CB 0.297 42.488 42.059 0.221 0.000 1.033 244 L HN 0.240 nan 8.230 nan 0.000 0.450 245 I N -0.027 120.406 120.570 -0.229 0.000 2.428 245 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 245 I C 1.211 177.232 176.117 -0.160 0.000 1.019 245 I CA 0.386 61.493 61.300 -0.322 0.000 1.351 245 I CB 1.263 39.024 38.000 -0.399 0.000 1.412 245 I HN 0.162 nan 8.210 nan 0.000 0.513 246 E N 2.783 122.909 120.200 -0.123 0.000 2.127 246 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 246 E C 0.131 176.694 176.600 -0.061 0.000 0.964 246 E CA 0.745 57.102 56.400 -0.073 0.000 0.832 246 E CB 0.486 30.155 29.700 -0.052 0.000 0.790 246 E HN 0.812 nan 8.360 nan 0.000 0.465 247 T N -2.037 112.480 114.554 -0.062 0.000 2.883 247 T HA 0.575 4.925 4.350 -0.000 0.000 0.301 247 T C -0.722 173.962 174.700 -0.026 0.000 1.158 247 T CA -0.921 61.157 62.100 -0.037 0.000 1.007 247 T CB 2.181 71.039 68.868 -0.018 0.000 1.186 247 T HN -0.176 nan 8.240 nan 0.000 0.499 248 V N 1.385 121.296 119.914 -0.005 0.000 2.531 248 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 248 V C -0.347 175.768 176.094 0.036 0.000 1.034 248 V CA -0.704 61.610 62.300 0.023 0.000 0.865 248 V CB 1.485 33.328 31.823 0.033 0.000 0.995 248 V HN 1.070 nan 8.190 nan 0.000 0.424 249 E N 3.314 123.508 120.200 -0.010 0.000 2.187 249 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 249 E C -1.945 174.611 176.600 -0.072 0.000 0.896 249 E CA -0.534 55.870 56.400 0.007 0.000 0.766 249 E CB 1.581 31.270 29.700 -0.019 0.000 1.142 249 E HN 0.621 nan 8.360 nan 0.000 0.408 250 Y N 1.571 121.888 120.300 0.029 0.000 2.468 250 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 250 Y C -0.116 175.793 175.900 0.015 0.000 1.021 250 Y CA -0.583 57.533 58.100 0.027 0.000 1.079 250 Y CB 2.461 40.936 38.460 0.025 0.000 1.226 250 Y HN 0.386 nan 8.280 nan 0.000 0.460 251 S N 4.492 120.279 115.700 0.145 0.000 2.756 251 S HA 0.654 5.123 4.470 -0.000 0.000 0.303 251 S C -1.661 172.988 174.600 0.082 0.000 1.135 251 S CA -0.541 57.709 58.200 0.083 0.000 1.066 251 S CB -0.038 63.181 63.200 0.031 0.000 1.008 251 S HN 0.601 nan 8.310 nan 0.000 0.482 252 L N 6.868 128.130 121.223 0.064 0.000 2.372 252 L HA 0.560 4.900 4.340 -0.000 0.000 0.274 252 L C -2.308 174.557 176.870 -0.009 0.000 0.988 252 L CA -2.144 52.719 54.840 0.037 0.000 0.833 252 L CB 2.515 44.599 42.059 0.043 0.000 1.236 252 L HN 0.467 nan 8.230 nan 0.000 0.410 253 P HA 0.072 nan 4.420 nan 0.000 0.278 253 P C -1.065 176.173 177.300 -0.104 0.000 1.238 253 P CA -0.467 62.592 63.100 -0.068 0.000 0.794 253 P CB 1.160 32.820 31.700 -0.066 0.000 0.955 254 N N 2.513 121.103 118.700 -0.183 0.000 2.500 254 N HA 0.098 4.838 4.740 -0.000 0.000 0.236 254 N C -0.617 174.579 175.510 -0.523 0.000 1.022 254 N CA -0.209 52.671 53.050 -0.284 0.000 0.935 254 N CB 0.029 38.352 38.487 -0.274 0.000 1.147 254 N HN 0.162 nan 8.380 nan 0.000 0.512 255 K N 3.637 123.881 120.400 -0.260 0.000 2.219 255 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 255 K C -0.336 176.223 176.600 -0.068 0.000 1.104 255 K CA -0.568 55.611 56.287 -0.181 0.000 0.925 255 K CB 0.381 32.873 32.500 -0.014 0.000 1.261 255 K HN 0.493 nan 8.250 nan 0.000 0.445 256 H N 2.014 121.095 119.070 0.018 0.000 2.732 256 H HA 0.020 4.576 4.556 -0.000 0.000 0.351 256 H C -0.535 174.792 175.328 -0.001 0.000 1.090 256 H CA 0.349 56.443 56.048 0.075 0.000 1.431 256 H CB 0.336 30.115 29.762 0.028 0.000 1.447 256 H HN 0.366 nan 8.280 nan 0.000 0.582 257 Y N 2.602 123.018 120.300 0.193 0.000 2.388 257 Y HA 0.159 4.709 4.550 -0.000 0.000 0.328 257 Y C -0.343 175.870 175.900 0.522 0.000 0.963 257 Y CA -0.667 57.555 58.100 0.203 0.000 1.240 257 Y CB 0.424 38.913 38.460 0.048 0.000 1.118 257 Y HN 0.379 nan 8.280 nan 0.000 0.484 258 F N 1.964 122.122 119.950 0.347 0.000 2.394 258 F HA 0.290 4.817 4.527 -0.000 0.000 0.340 258 F C 0.926 176.911 175.800 0.307 0.000 1.105 258 F CA -1.713 56.461 58.000 0.290 0.000 1.124 258 F CB 0.750 39.835 39.000 0.142 0.000 1.145 258 F HN 0.456 nan 8.300 nan 0.000 0.505 259 E N 2.630 123.021 120.200 0.319 0.000 2.436 259 E HA 0.153 4.503 4.350 -0.000 0.000 0.262 259 E C -0.643 175.953 176.600 -0.006 0.000 1.063 259 E CA 0.226 56.566 56.400 -0.101 0.000 0.944 259 E CB 0.820 30.463 29.700 -0.094 0.000 0.950 259 E HN 0.370 nan 8.360 nan 0.000 0.444 260 I N 2.190 122.698 120.570 -0.104 0.000 2.420 260 I HA 0.089 4.258 4.170 -0.000 0.000 0.282 260 I C -0.260 175.864 176.117 0.013 0.000 1.019 260 I CA -0.693 60.613 61.300 0.011 0.000 1.130 260 I CB 1.300 39.322 38.000 0.037 0.000 1.262 260 I HN 0.323 nan 8.210 nan 0.000 0.454 261 D N 7.257 127.703 120.400 0.077 0.000 2.358 261 D HA 0.168 4.808 4.640 -0.000 0.000 0.258 261 D C 0.347 176.762 176.300 0.192 0.000 1.223 261 D CA 0.295 54.358 54.000 0.105 0.000 0.886 261 D CB 1.189 42.067 40.800 0.129 0.000 1.120 261 D HN 0.503 nan 8.370 nan 0.000 0.482 262 L N 2.980 124.210 121.223 0.011 0.000 2.857 262 L HA 0.016 4.356 4.340 -0.000 0.000 0.249 262 L C 2.094 178.722 176.870 -0.403 0.000 1.172 262 L CA -0.108 54.581 54.840 -0.252 0.000 0.980 262 L CB 0.146 42.066 42.059 -0.232 0.000 1.299 262 L HN 0.321 nan 8.230 nan 0.000 0.535 263 S N -0.016 115.610 115.700 -0.123 0.000 2.474 263 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 263 S C 1.725 176.295 174.600 -0.050 0.000 0.997 263 S CA 0.255 58.410 58.200 -0.075 0.000 0.949 263 S CB -0.462 62.750 63.200 0.019 0.000 0.766 263 S HN 0.706 nan 8.310 nan 0.000 0.517 264 W N 1.629 122.957 121.300 0.046 0.000 2.525 264 W HA 0.136 4.796 4.660 -0.000 0.000 0.259 264 W C 0.555 177.119 176.519 0.075 0.000 1.253 264 W CA 0.455 57.829 57.345 0.049 0.000 1.262 264 W CB -0.994 28.494 29.460 0.048 0.000 1.122 264 W HN 0.480 nan 8.180 nan 0.000 0.607 265 H N 1.767 120.375 119.070 -0.769 0.000 2.673 265 H HA 0.247 4.803 4.556 -0.000 0.000 0.293 265 H C 0.569 175.683 175.328 -0.356 0.000 1.065 265 H CA -0.652 54.995 56.048 -0.669 0.000 1.236 265 H CB 0.173 29.237 29.762 -1.164 0.000 1.389 265 H HN -0.018 nan 8.280 nan 0.000 0.481 266 K N 3.587 123.700 120.400 -0.479 0.000 3.020 266 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 266 K C 0.888 177.382 176.600 -0.176 0.000 1.067 266 K CA 0.735 56.826 56.287 -0.327 0.000 0.780 266 K CB -1.595 30.678 32.500 -0.378 0.000 1.220 266 K HN 1.103 nan 8.250 nan 0.000 0.483 267 G N 0.607 109.323 108.800 -0.141 0.000 2.258 267 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.274 267 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.274 267 G C 0.224 175.072 174.900 -0.086 0.000 1.021 267 G CA 0.533 45.580 45.100 -0.088 0.000 0.798 267 G HN 0.340 nan 8.290 nan 0.000 0.507 268 L N -0.038 121.116 121.223 -0.114 0.000 2.540 268 L HA 0.124 4.463 4.340 -0.000 0.000 0.276 268 L C 0.553 177.378 176.870 -0.075 0.000 1.212 268 L CA 0.270 55.056 54.840 -0.089 0.000 0.893 268 L CB 0.510 42.507 42.059 -0.103 0.000 1.138 268 L HN 0.175 nan 8.230 nan 0.000 0.491 269 Q N 3.661 123.431 119.800 -0.050 0.000 2.400 269 Q HA 0.193 4.532 4.340 -0.000 0.000 0.255 269 Q C -0.383 175.595 176.000 -0.036 0.000 1.008 269 Q CA -0.056 55.726 55.803 -0.035 0.000 0.841 269 Q CB 1.263 29.988 28.738 -0.021 0.000 1.220 269 Q HN 0.454 nan 8.270 nan 0.000 0.474 270 N N 1.098 119.769 118.700 -0.047 0.000 2.387 270 N HA 0.032 4.772 4.740 -0.000 0.000 0.259 270 N C -1.161 174.289 175.510 -0.099 0.000 1.369 270 N CA 0.066 53.073 53.050 -0.071 0.000 0.867 270 N CB 0.849 39.283 38.487 -0.087 0.000 1.341 270 N HN 0.497 nan 8.380 nan 0.000 0.495 271 T N -4.347 110.175 114.554 -0.052 0.000 2.916 271 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 271 T C 0.964 175.671 174.700 0.011 0.000 1.064 271 T CA -0.119 61.958 62.100 -0.039 0.000 1.011 271 T CB 1.577 70.438 68.868 -0.012 0.000 1.152 271 T HN 0.207 nan 8.240 nan 0.000 0.510 272 G N 1.888 110.718 108.800 0.050 0.000 2.651 272 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.315 272 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.315 272 G C 0.898 175.852 174.900 0.090 0.000 1.258 272 G CA 0.577 45.728 45.100 0.085 0.000 1.002 272 G HN 0.891 nan 8.290 nan 0.000 0.551 273 K N 1.191 121.632 120.400 0.069 0.000 2.283 273 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 273 K C 2.011 178.648 176.600 0.061 0.000 1.048 273 K CA 1.533 57.861 56.287 0.068 0.000 0.948 273 K CB -0.278 32.249 32.500 0.044 0.000 0.742 273 K HN 0.542 nan 8.250 nan 0.000 0.458 274 N N 0.495 119.220 118.700 0.043 0.000 2.336 274 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 274 N C -0.168 175.357 175.510 0.025 0.000 1.113 274 N CA -0.260 52.807 53.050 0.029 0.000 0.858 274 N CB 0.515 39.007 38.487 0.009 0.000 0.970 274 N HN 0.056 nan 8.380 nan 0.000 0.471 275 A N 0.882 123.724 122.820 0.037 0.000 2.491 275 A HA 0.106 4.426 4.320 -0.000 0.000 0.261 275 A C 0.636 178.293 177.584 0.122 0.000 1.101 275 A CA 0.182 52.199 52.037 -0.032 0.000 0.772 275 A CB 0.260 19.217 19.000 -0.070 0.000 1.043 275 A HN 0.320 nan 8.150 nan 0.000 0.501 276 E N 1.563 121.805 120.200 0.070 0.000 2.406 276 E HA 0.139 4.489 4.350 -0.000 0.000 0.204 276 E C -0.572 176.183 176.600 0.259 0.000 0.820 276 E CA 0.134 56.647 56.400 0.189 0.000 1.136 276 E CB 0.708 30.470 29.700 0.102 0.000 1.129 276 E HN 0.481 nan 8.360 nan 0.000 0.530 277 V N 2.414 122.386 119.914 0.097 0.000 2.398 277 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 277 V C -0.916 175.217 176.094 0.064 0.000 1.026 277 V CA -0.380 62.011 62.300 0.152 0.000 0.868 277 V CB 0.699 32.562 31.823 0.068 0.000 0.982 277 V HN 0.040 nan 8.190 nan 0.000 0.443 278 F N 1.873 121.906 119.950 0.138 0.000 2.593 278 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 278 F C 0.370 176.255 175.800 0.141 0.000 1.060 278 F CA -1.006 57.101 58.000 0.178 0.000 0.940 278 F CB 1.919 41.075 39.000 0.260 0.000 1.268 278 F HN 0.466 nan 8.300 nan 0.000 0.475 279 A N 2.897 125.901 122.820 0.307 0.000 2.341 279 A HA 0.670 4.990 4.320 -0.000 0.000 0.326 279 A C -2.735 174.821 177.584 -0.047 0.000 1.402 279 A CA -1.697 50.413 52.037 0.123 0.000 0.957 279 A CB -0.338 18.729 19.000 0.112 0.000 1.151 279 A HN 0.344 nan 8.150 nan 0.000 0.533 280 P HA 0.123 nan 4.420 nan 0.000 0.267 280 P C -0.654 176.367 177.300 -0.464 0.000 1.205 280 P CA 0.210 62.880 63.100 -0.716 0.000 0.765 280 P CB 0.589 31.879 31.700 -0.684 0.000 0.828 281 Q N 1.881 121.373 119.800 -0.514 0.000 2.314 281 Q HA 0.226 4.566 4.340 -0.000 0.000 0.259 281 Q C 0.823 176.660 176.000 -0.271 0.000 0.951 281 Q CA -0.116 55.439 55.803 -0.414 0.000 0.909 281 Q CB 1.438 29.808 28.738 -0.614 0.000 1.236 281 Q HN 0.376 nan 8.270 nan 0.000 0.444 282 S N 1.978 117.566 115.700 -0.187 0.000 2.387 282 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 282 S C 0.291 174.835 174.600 -0.093 0.000 1.026 282 S CA 1.337 59.462 58.200 -0.126 0.000 0.972 282 S CB 0.136 63.282 63.200 -0.090 0.000 0.814 282 S HN 0.802 nan 8.310 nan 0.000 0.477 283 D N -0.562 119.789 120.400 -0.081 0.000 2.609 283 D HA 0.499 5.139 4.640 -0.000 0.000 0.239 283 D C -3.054 173.230 176.300 -0.026 0.000 1.229 283 D CA -1.586 52.391 54.000 -0.039 0.000 0.808 283 D CB 0.493 41.277 40.800 -0.026 0.000 1.448 283 D HN -0.101 nan 8.370 nan 0.000 0.433 284 P HA 0.298 nan 4.420 nan 0.000 0.286 284 P C -0.993 176.365 177.300 0.097 0.000 1.293 284 P CA -0.631 62.497 63.100 0.046 0.000 0.770 284 P CB 0.306 32.042 31.700 0.059 0.000 1.206 285 N N -2.068 116.682 118.700 0.082 0.000 2.287 285 N HA 0.292 5.032 4.740 -0.000 0.000 0.289 285 N C -0.204 175.345 175.510 0.065 0.000 1.066 285 N CA -0.693 52.382 53.050 0.040 0.000 0.841 285 N CB 1.577 40.009 38.487 -0.093 0.000 1.599 285 N HN 0.480 nan 8.380 nan 0.000 0.476 286 G N 0.341 109.203 108.800 0.103 0.000 2.554 286 G HA2 0.356 4.316 3.960 -0.000 0.000 0.238 286 G HA3 0.356 4.316 3.960 -0.000 0.000 0.238 286 G C -0.704 174.171 174.900 -0.043 0.000 1.259 286 G CA -0.172 44.948 45.100 0.034 0.000 0.843 286 G HN 0.532 nan 8.290 nan 0.000 0.582 287 L N 2.443 123.650 121.223 -0.027 0.000 2.441 287 L HA 0.546 4.885 4.340 -0.000 0.000 0.270 287 L C -1.141 175.718 176.870 -0.019 0.000 0.973 287 L CA -0.862 53.963 54.840 -0.025 0.000 0.842 287 L CB 1.702 43.752 42.059 -0.015 0.000 1.239 287 L HN 0.323 nan 8.230 nan 0.000 0.406 288 I N 4.445 125.006 120.570 -0.015 0.000 2.436 288 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 288 I C -0.343 175.789 176.117 0.026 0.000 1.010 288 I CA -0.626 60.671 61.300 -0.005 0.000 1.098 288 I CB 1.621 39.607 38.000 -0.024 0.000 1.266 288 I HN 0.602 nan 8.210 nan 0.000 0.434 289 K N 4.214 124.634 120.400 0.034 0.000 2.375 289 K HA 0.761 5.081 4.320 -0.000 0.000 0.249 289 K C -1.448 175.194 176.600 0.070 0.000 0.942 289 K CA -0.547 55.774 56.287 0.057 0.000 0.806 289 K CB 2.958 35.481 32.500 0.038 0.000 1.227 289 K HN 0.612 nan 8.250 nan 0.000 0.430 290 C N 1.126 120.488 119.300 0.103 0.000 2.880 290 C HA 0.526 4.986 4.460 -0.000 0.000 0.320 290 C C -1.051 174.007 174.990 0.114 0.000 1.176 290 C CA -0.162 58.925 59.018 0.115 0.000 1.390 290 C CB 1.809 29.643 27.740 0.156 0.000 1.846 290 C HN 0.841 nan 8.230 nan 0.000 0.478 291 T N 4.138 118.747 114.554 0.091 0.000 2.791 291 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 291 T C -0.635 174.113 174.700 0.080 0.000 0.999 291 T CA -0.311 61.832 62.100 0.071 0.000 0.952 291 T CB 1.165 70.057 68.868 0.041 0.000 0.938 291 T HN 0.539 nan 8.240 nan 0.000 0.444 292 V N 2.986 122.941 119.914 0.067 0.000 2.459 292 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 292 V C 0.692 176.793 176.094 0.011 0.000 1.029 292 V CA -0.484 61.845 62.300 0.048 0.000 0.874 292 V CB 1.640 33.438 31.823 -0.042 0.000 0.985 292 V HN 1.012 nan 8.190 nan 0.000 0.438 293 G N 3.990 112.802 108.800 0.020 0.000 3.108 293 G HA2 0.674 4.634 3.960 -0.000 0.000 0.268 293 G HA3 0.674 4.634 3.960 -0.000 0.000 0.268 293 G C -0.869 174.031 174.900 0.001 0.000 1.361 293 G CA -1.101 44.000 45.100 0.002 0.000 1.047 293 G HN 0.610 nan 8.290 nan 0.000 0.540 294 R N -0.016 120.481 120.500 -0.005 0.000 2.457 294 R HA 0.508 4.848 4.340 -0.000 0.000 0.284 294 R C 0.589 176.897 176.300 0.012 0.000 1.024 294 R CA -0.402 55.696 56.100 -0.003 0.000 1.025 294 R CB 1.404 31.695 30.300 -0.014 0.000 1.063 294 R HN 0.630 nan 8.270 nan 0.000 0.493 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.023 0.000 1.107 295 S CB 0.000 63.218 63.200 0.029 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517