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 1z5n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EQVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 K N 3.588 123.982 120.400 -0.010 0.000 2.307 2 K HA 0.696 5.016 4.320 -0.000 0.000 0.263 2 K C -1.718 174.878 176.600 -0.006 0.000 0.973 2 K CA -0.588 55.696 56.287 -0.006 0.000 0.846 2 K CB 1.292 33.791 32.500 -0.001 0.000 1.100 2 K HN 0.874 nan 8.250 nan 0.000 0.438 3 I N 3.556 124.123 120.570 -0.005 0.000 2.312 3 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 3 I C 0.707 176.829 176.117 0.009 0.000 1.008 3 I CA -0.657 60.643 61.300 0.001 0.000 1.226 3 I CB 1.635 39.633 38.000 -0.004 0.000 1.371 3 I HN 0.691 nan 8.210 nan 0.000 0.468 4 G N 7.292 116.098 108.800 0.011 0.000 2.395 4 G HA2 0.672 4.632 3.960 -0.000 0.000 0.283 4 G HA3 0.672 4.632 3.960 -0.000 0.000 0.283 4 G C -0.608 174.306 174.900 0.024 0.000 1.178 4 G CA -0.338 44.769 45.100 0.011 0.000 0.837 4 G HN 0.539 nan 8.290 nan 0.000 0.518 5 I N 1.730 122.317 120.570 0.029 0.000 2.499 5 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 5 I C -0.613 175.528 176.117 0.040 0.000 1.048 5 I CA -0.500 60.824 61.300 0.040 0.000 1.062 5 I CB 2.231 40.259 38.000 0.047 0.000 1.238 5 I HN 0.217 nan 8.210 nan 0.000 0.426 6 I N 4.863 125.455 120.570 0.038 0.000 2.436 6 I HA 0.696 4.865 4.170 -0.000 0.000 0.289 6 I C 0.223 176.367 176.117 0.045 0.000 1.010 6 I CA -0.369 60.951 61.300 0.032 0.000 1.098 6 I CB 2.084 40.091 38.000 0.011 0.000 1.266 6 I HN 0.661 nan 8.210 nan 0.000 0.434 7 G N 2.874 111.706 108.800 0.054 0.000 2.620 7 G HA2 0.618 4.578 3.960 -0.000 0.000 0.301 7 G HA3 0.618 4.578 3.960 -0.000 0.000 0.301 7 G C 0.064 175.003 174.900 0.066 0.000 1.347 7 G CA -0.109 45.029 45.100 0.065 0.000 0.971 7 G HN 0.697 nan 8.290 nan 0.000 0.488 8 A N 1.575 124.440 122.820 0.076 0.000 1.831 8 A HA 0.380 4.700 4.320 -0.000 0.000 0.213 8 A C 1.336 178.971 177.584 0.084 0.000 1.223 8 A CA 0.714 52.797 52.037 0.077 0.000 0.604 8 A CB -0.422 18.634 19.000 0.093 0.000 0.878 8 A HN 0.602 nan 8.150 nan 0.000 0.450 9 M N -0.257 119.405 119.600 0.103 0.000 2.274 9 M HA 0.195 4.675 4.480 -0.000 0.000 0.344 9 M C 1.011 177.363 176.300 0.085 0.000 1.161 9 M CA -0.144 55.216 55.300 0.100 0.000 1.126 9 M CB 1.238 33.919 32.600 0.134 0.000 1.522 9 M HN 0.602 nan 8.290 nan 0.000 0.461 10 E N 1.459 121.705 120.200 0.076 0.000 2.049 10 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 10 E C 1.542 178.171 176.600 0.048 0.000 1.007 10 E CA 2.143 58.583 56.400 0.068 0.000 0.809 10 E CB 0.128 29.862 29.700 0.057 0.000 0.749 10 E HN 0.739 nan 8.360 nan 0.000 0.450 11 E N 0.726 120.953 120.200 0.045 0.000 2.219 11 E HA -0.235 4.114 4.350 -0.000 0.000 0.198 11 E C 1.722 178.336 176.600 0.024 0.000 0.998 11 E CA 1.704 58.120 56.400 0.026 0.000 0.818 11 E CB -0.143 29.573 29.700 0.026 0.000 0.741 11 E HN 0.427 nan 8.360 nan 0.000 0.477 12 Q N -0.923 118.905 119.800 0.045 0.000 2.425 12 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 12 Q C 1.471 177.497 176.000 0.043 0.000 0.933 12 Q CA 0.949 56.779 55.803 0.046 0.000 0.939 12 Q CB 0.713 29.494 28.738 0.073 0.000 1.044 12 Q HN 0.394 nan 8.270 nan 0.000 0.513 13 V N -5.963 113.977 119.914 0.044 0.000 3.451 13 V HA 0.147 4.267 4.120 -0.000 0.000 0.288 13 V C 1.695 177.788 176.094 -0.002 0.000 1.502 13 V CA 0.501 62.827 62.300 0.043 0.000 1.026 13 V CB 0.358 32.237 31.823 0.094 0.000 0.840 13 V HN 0.054 nan 8.190 nan 0.000 0.437 14 T N 1.143 115.687 114.554 -0.017 0.000 2.746 14 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 14 T C 1.786 176.449 174.700 -0.063 0.000 1.039 14 T CA 2.428 64.493 62.100 -0.059 0.000 1.142 14 T CB -0.455 68.390 68.868 -0.038 0.000 0.866 14 T HN 0.527 nan 8.240 nan 0.000 0.444 15 L N 0.238 121.440 121.223 -0.035 0.000 2.083 15 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 15 L C 2.635 179.485 176.870 -0.033 0.000 1.083 15 L CA 1.181 56.002 54.840 -0.030 0.000 0.752 15 L CB -0.533 41.516 42.059 -0.016 0.000 0.899 15 L HN 0.322 nan 8.230 nan 0.000 0.433 16 L N -0.643 120.563 121.223 -0.027 0.000 2.072 16 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 16 L C 2.854 179.693 176.870 -0.052 0.000 1.079 16 L CA 0.884 55.712 54.840 -0.020 0.000 0.752 16 L CB -0.531 41.532 42.059 0.007 0.000 0.906 16 L HN 0.255 nan 8.230 nan 0.000 0.436 17 R N 0.470 120.903 120.500 -0.110 0.000 2.117 17 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 17 R C 1.668 177.861 176.300 -0.178 0.000 1.143 17 R CA 2.013 57.967 56.100 -0.242 0.000 0.968 17 R CB -0.292 29.720 30.300 -0.480 0.000 0.863 17 R HN 0.360 nan 8.270 nan 0.000 0.444 18 D N 0.483 120.809 120.400 -0.124 0.000 2.144 18 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 18 D C 1.453 177.720 176.300 -0.055 0.000 0.984 18 D CA 1.204 55.153 54.000 -0.085 0.000 0.834 18 D CB -0.001 40.761 40.800 -0.063 0.000 0.955 18 D HN 0.315 nan 8.370 nan 0.000 0.465 19 K N 0.146 120.521 120.400 -0.041 0.000 2.459 19 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 19 K C 0.675 177.267 176.600 -0.014 0.000 1.030 19 K CA -0.034 56.240 56.287 -0.021 0.000 1.026 19 K CB 0.577 33.071 32.500 -0.010 0.000 0.809 19 K HN 0.163 nan 8.250 nan 0.000 0.504 20 I N 2.660 123.218 120.570 -0.021 0.000 2.505 20 I HA -0.033 4.137 4.170 -0.000 0.000 0.287 20 I C 0.326 176.443 176.117 0.000 0.000 1.104 20 I CA 0.412 61.712 61.300 -0.001 0.000 1.387 20 I CB 0.342 38.349 38.000 0.011 0.000 1.404 20 I HN 0.071 nan 8.210 nan 0.000 0.528 21 E N 4.997 125.203 120.200 0.010 0.000 2.232 21 E HA 0.297 4.647 4.350 -0.000 0.000 0.265 21 E C -0.114 176.496 176.600 0.016 0.000 1.001 21 E CA -0.721 55.684 56.400 0.009 0.000 0.870 21 E CB 0.814 30.519 29.700 0.008 0.000 1.175 21 E HN 0.529 nan 8.360 nan 0.000 0.407 22 N N 0.900 119.608 118.700 0.014 0.000 2.735 22 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 22 N C -0.613 174.911 175.510 0.024 0.000 1.083 22 N CA 0.211 53.271 53.050 0.017 0.000 0.703 22 N CB -0.839 37.659 38.487 0.018 0.000 1.005 22 N HN 0.295 nan 8.380 nan 0.000 0.550 23 R N 1.476 121.991 120.500 0.026 0.000 2.389 23 R HA 0.224 4.564 4.340 -0.000 0.000 0.295 23 R C -0.428 175.903 176.300 0.052 0.000 1.075 23 R CA 0.364 56.490 56.100 0.043 0.000 1.005 23 R CB 0.596 30.915 30.300 0.031 0.000 0.987 23 R HN 0.225 nan 8.270 nan 0.000 0.452 24 Q N 1.537 121.380 119.800 0.072 0.000 2.394 24 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 24 Q C -1.225 174.833 176.000 0.097 0.000 1.089 24 Q CA -0.842 54.998 55.803 0.062 0.000 0.812 24 Q CB 2.993 31.748 28.738 0.030 0.000 1.353 24 Q HN 0.534 nan 8.270 nan 0.000 0.438 25 T N 2.187 116.789 114.554 0.080 0.000 2.807 25 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 25 T C -0.453 174.226 174.700 -0.036 0.000 0.993 25 T CA -0.411 61.725 62.100 0.060 0.000 0.970 25 T CB 0.533 69.484 68.868 0.139 0.000 0.950 25 T HN 0.334 nan 8.240 nan 0.000 0.441 26 I N 2.051 122.551 120.570 -0.116 0.000 2.406 26 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 26 I C 0.125 176.151 176.117 -0.152 0.000 0.999 26 I CA -0.667 60.559 61.300 -0.123 0.000 1.124 26 I CB 1.964 39.878 38.000 -0.142 0.000 1.289 26 I HN 0.473 nan 8.210 nan 0.000 0.441 27 S N 6.761 122.393 115.700 -0.112 0.000 2.456 27 S HA 0.779 5.249 4.470 -0.000 0.000 0.316 27 S C -0.983 173.561 174.600 -0.094 0.000 1.089 27 S CA -0.407 57.733 58.200 -0.100 0.000 1.101 27 S CB 0.643 63.806 63.200 -0.061 0.000 0.995 27 S HN 0.422 nan 8.310 nan 0.000 0.468 28 L N 3.910 125.077 121.223 -0.094 0.000 2.556 28 L HA 0.690 5.029 4.340 -0.000 0.000 0.257 28 L C 0.598 177.436 176.870 -0.053 0.000 0.955 28 L CA 0.752 55.545 54.840 -0.077 0.000 0.850 28 L CB 1.270 43.264 42.059 -0.109 0.000 1.398 28 L HN 0.790 nan 8.230 nan 0.000 0.412 29 G N 2.302 111.082 108.800 -0.033 0.000 2.337 29 G HA2 0.026 3.985 3.960 -0.000 0.000 0.290 29 G HA3 0.026 3.985 3.960 -0.000 0.000 0.290 29 G C 1.119 176.004 174.900 -0.025 0.000 1.003 29 G CA 1.189 46.276 45.100 -0.021 0.000 0.825 29 G HN 2.320 nan 8.290 nan 0.000 0.509 30 G N -2.985 105.797 108.800 -0.030 0.000 2.153 30 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.252 30 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.252 30 G C 0.424 175.305 174.900 -0.031 0.000 0.994 30 G CA 0.686 45.771 45.100 -0.026 0.000 0.698 30 G HN 1.507 nan 8.290 nan 0.000 0.521 31 C N 0.071 119.341 119.300 -0.050 0.000 2.667 31 C HA 0.811 5.271 4.460 -0.000 0.000 0.323 31 C C 0.031 174.951 174.990 -0.118 0.000 1.214 31 C CA -1.180 57.797 59.018 -0.068 0.000 1.721 31 C CB 2.014 29.714 27.740 -0.068 0.000 2.275 31 C HN 0.475 nan 8.230 nan 0.000 0.491 32 E N 1.560 121.653 120.200 -0.177 0.000 2.183 32 E HA 0.552 4.901 4.350 -0.000 0.000 0.271 32 E C -1.106 175.168 176.600 -0.543 0.000 0.919 32 E CA -0.423 55.762 56.400 -0.360 0.000 0.781 32 E CB 1.880 31.330 29.700 -0.416 0.000 1.140 32 E HN 0.369 nan 8.360 nan 0.000 0.402 33 I N 2.738 122.971 120.570 -0.561 0.000 2.436 33 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 33 I C -0.809 174.994 176.117 -0.524 0.000 1.010 33 I CA -0.920 60.106 61.300 -0.455 0.000 1.098 33 I CB 0.671 38.538 38.000 -0.222 0.000 1.266 33 I HN 0.441 nan 8.210 nan 0.000 0.434 34 Y N 3.829 124.123 120.300 -0.011 0.000 2.356 34 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 34 Y C 0.907 176.803 175.900 -0.007 0.000 0.958 34 Y CA -0.906 57.189 58.100 -0.008 0.000 1.196 34 Y CB 1.623 40.080 38.460 -0.004 0.000 1.137 34 Y HN 0.545 nan 8.280 nan 0.000 0.485 35 T N 0.038 114.654 114.554 0.103 0.000 2.859 35 T HA 0.940 5.290 4.350 -0.000 0.000 0.281 35 T C 0.299 175.037 174.700 0.063 0.000 1.005 35 T CA -0.143 61.993 62.100 0.061 0.000 1.025 35 T CB 1.897 70.780 68.868 0.024 0.000 0.977 35 T HN 1.002 nan 8.240 nan 0.000 0.458 36 G N 1.589 110.418 108.800 0.049 0.000 2.455 36 G HA2 0.376 4.336 3.960 -0.000 0.000 0.223 36 G HA3 0.376 4.336 3.960 -0.000 0.000 0.223 36 G C -2.021 172.900 174.900 0.036 0.000 1.226 36 G CA -0.883 44.241 45.100 0.040 0.000 0.948 36 G HN 0.846 nan 8.290 nan 0.000 0.478 37 Q N -0.626 119.193 119.800 0.033 0.000 2.353 37 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 37 Q C -1.383 174.636 176.000 0.033 0.000 1.045 37 Q CA -0.765 55.059 55.803 0.035 0.000 0.811 37 Q CB 2.910 31.670 28.738 0.037 0.000 1.305 37 Q HN 0.475 nan 8.270 nan 0.000 0.447 38 L N 4.022 125.267 121.223 0.037 0.000 2.313 38 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 38 L C -0.957 175.941 176.870 0.046 0.000 1.028 38 L CA -0.001 54.859 54.840 0.033 0.000 0.871 38 L CB 0.258 42.335 42.059 0.030 0.000 1.242 38 L HN 0.609 nan 8.230 nan 0.000 0.434 39 N N 4.159 122.884 118.700 0.042 0.000 2.714 39 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 39 N C 0.961 176.524 175.510 0.088 0.000 1.024 39 N CA 1.135 54.216 53.050 0.050 0.000 0.726 39 N CB -1.413 37.105 38.487 0.051 0.000 0.908 39 N HN 1.144 nan 8.380 nan 0.000 0.542 40 G N -2.223 106.625 108.800 0.081 0.000 2.179 40 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 40 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 40 G C 0.105 175.108 174.900 0.172 0.000 0.977 40 G CA 0.767 45.938 45.100 0.120 0.000 0.641 40 G HN 0.604 nan 8.290 nan 0.000 0.533 41 T N 0.615 115.239 114.554 0.117 0.000 2.797 41 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 41 T C -0.188 174.531 174.700 0.031 0.000 0.991 41 T CA -0.423 61.708 62.100 0.052 0.000 0.979 41 T CB 2.160 71.023 68.868 -0.008 0.000 0.943 41 T HN 0.322 nan 8.240 nan 0.000 0.444 42 E N 2.685 122.897 120.200 0.020 0.000 2.366 42 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 42 E C -0.222 176.386 176.600 0.014 0.000 1.015 42 E CA -0.172 56.239 56.400 0.019 0.000 0.906 42 E CB 0.192 29.901 29.700 0.014 0.000 0.979 42 E HN 0.518 nan 8.360 nan 0.000 0.443 43 V N 0.702 120.630 119.914 0.023 0.000 3.167 43 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 43 V C -0.930 175.183 176.094 0.032 0.000 1.207 43 V CA -0.717 61.598 62.300 0.025 0.000 1.059 43 V CB 1.863 33.706 31.823 0.033 0.000 1.079 43 V HN 0.721 nan 8.190 nan 0.000 0.446 44 A N 2.187 125.026 122.820 0.031 0.000 2.446 44 A HA 0.780 5.100 4.320 -0.000 0.000 0.282 44 A C -1.377 176.231 177.584 0.039 0.000 1.102 44 A CA -0.356 51.698 52.037 0.027 0.000 0.737 44 A CB 1.223 20.224 19.000 0.001 0.000 1.212 44 A HN 1.629 nan 8.150 nan 0.000 0.434 45 L N 3.317 124.589 121.223 0.082 0.000 2.287 45 L HA 0.788 5.128 4.340 -0.000 0.000 0.287 45 L C -0.971 175.942 176.870 0.070 0.000 1.022 45 L CA -0.555 54.357 54.840 0.120 0.000 0.814 45 L CB 1.246 43.436 42.059 0.218 0.000 1.217 45 L HN 0.684 nan 8.230 nan 0.000 0.420 46 L N 5.159 126.399 121.223 0.027 0.000 2.313 46 L HA 0.531 4.871 4.340 -0.000 0.000 0.283 46 L C -0.569 176.314 176.870 0.021 0.000 1.013 46 L CA -0.535 54.282 54.840 -0.037 0.000 0.816 46 L CB 1.022 43.050 42.059 -0.053 0.000 1.236 46 L HN 0.726 nan 8.230 nan 0.000 0.419 47 K N 2.970 123.380 120.400 0.017 0.000 2.263 47 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 47 K C 0.686 177.295 176.600 0.015 0.000 1.089 47 K CA 0.187 56.514 56.287 0.067 0.000 0.907 47 K CB 1.108 33.687 32.500 0.131 0.000 1.148 47 K HN 0.856 nan 8.250 nan 0.000 0.470 48 S N 2.884 118.595 115.700 0.019 0.000 2.421 48 S HA 0.234 4.704 4.470 -0.000 0.000 0.224 48 S C 0.858 175.464 174.600 0.011 0.000 1.035 48 S CA 0.369 58.572 58.200 0.004 0.000 0.953 48 S CB -0.256 62.946 63.200 0.002 0.000 0.810 48 S HN 0.939 nan 8.310 nan 0.000 0.497 49 G N 0.544 109.361 108.800 0.028 0.000 2.555 49 G HA2 0.031 3.990 3.960 -0.000 0.000 0.686 49 G HA3 0.031 3.990 3.960 -0.000 0.000 0.686 49 G C -0.845 174.075 174.900 0.035 0.000 1.275 49 G CA -0.619 44.498 45.100 0.029 0.000 0.871 49 G HN 0.468 nan 8.290 nan 0.000 0.603 50 I N 1.568 122.160 120.570 0.037 0.000 2.519 50 I HA 0.544 4.713 4.170 -0.000 0.000 0.287 50 I C 1.207 177.343 176.117 0.031 0.000 1.047 50 I CA 0.983 62.310 61.300 0.044 0.000 1.381 50 I CB 1.000 39.027 38.000 0.045 0.000 1.417 50 I HN 2.093 nan 8.210 nan 0.000 0.540 51 G N 4.806 113.629 108.800 0.038 0.000 2.663 51 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 51 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 51 G C 0.151 175.059 174.900 0.013 0.000 1.288 51 G CA -0.492 44.623 45.100 0.025 0.000 0.836 51 G HN 0.676 nan 8.290 nan 0.000 0.584 52 K N -0.305 120.098 120.400 0.004 0.000 2.057 52 K HA -0.005 4.314 4.320 -0.000 0.000 0.207 52 K C 2.576 179.159 176.600 -0.029 0.000 1.049 52 K CA 1.716 58.003 56.287 -0.001 0.000 0.931 52 K CB -0.218 32.274 32.500 -0.014 0.000 0.714 52 K HN 0.314 nan 8.250 nan 0.000 0.440 53 V N 1.663 121.554 119.914 -0.039 0.000 2.379 53 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 53 V C 2.462 178.535 176.094 -0.034 0.000 1.044 53 V CA 1.879 64.152 62.300 -0.046 0.000 1.036 53 V CB -0.630 31.167 31.823 -0.043 0.000 0.664 53 V HN 0.344 nan 8.190 nan 0.000 0.453 54 A N 0.223 123.030 122.820 -0.021 0.000 1.883 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 54 A C 2.422 179.995 177.584 -0.019 0.000 1.186 54 A CA 2.345 54.373 52.037 -0.015 0.000 0.624 54 A CB -0.880 18.118 19.000 -0.003 0.000 0.822 54 A HN 0.570 nan 8.150 nan 0.000 0.444 55 A N -0.367 122.442 122.820 -0.017 0.000 1.898 55 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 55 A C 2.507 180.063 177.584 -0.046 0.000 1.181 55 A CA 2.029 54.051 52.037 -0.025 0.000 0.620 55 A CB -1.007 17.982 19.000 -0.020 0.000 0.819 55 A HN 1.076 nan 8.150 nan 0.000 0.442 56 A N -0.123 122.664 122.820 -0.056 0.000 1.877 56 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 56 A C 2.227 179.778 177.584 -0.054 0.000 1.186 56 A CA 1.556 53.547 52.037 -0.076 0.000 0.620 56 A CB -0.698 18.239 19.000 -0.105 0.000 0.822 56 A HN 0.660 nan 8.150 nan 0.000 0.443 57 L N -0.562 120.636 121.223 -0.043 0.000 1.989 57 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 57 L C 2.488 179.339 176.870 -0.031 0.000 1.071 57 L CA 1.929 56.751 54.840 -0.030 0.000 0.749 57 L CB -0.723 41.320 42.059 -0.026 0.000 0.890 57 L HN 0.401 nan 8.230 nan 0.000 0.431 58 G N -1.031 107.748 108.800 -0.035 0.000 2.418 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 58 G C 1.622 176.491 174.900 -0.052 0.000 1.158 58 G CA 0.736 45.812 45.100 -0.040 0.000 0.771 58 G HN 0.602 nan 8.290 nan 0.000 0.545 59 A N 0.282 123.067 122.820 -0.059 0.000 1.902 59 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 59 A C 2.535 180.046 177.584 -0.123 0.000 1.181 59 A CA 2.461 54.449 52.037 -0.081 0.000 0.623 59 A CB -0.913 18.041 19.000 -0.078 0.000 0.818 59 A HN 0.301 nan 8.150 nan 0.000 0.443 60 T N 0.532 115.034 114.554 -0.087 0.000 2.737 60 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 60 T C 1.831 176.443 174.700 -0.146 0.000 1.038 60 T CA 1.432 63.469 62.100 -0.105 0.000 1.144 60 T CB -0.394 68.487 68.868 0.021 0.000 0.866 60 T HN 0.367 nan 8.240 nan 0.000 0.434 61 L N 0.305 121.492 121.223 -0.059 0.000 2.017 61 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 61 L C 2.484 179.352 176.870 -0.004 0.000 1.073 61 L CA 0.864 55.717 54.840 0.021 0.000 0.745 61 L CB -0.645 41.444 42.059 0.049 0.000 0.894 61 L HN 0.207 nan 8.230 nan 0.000 0.432 62 L N -0.129 121.055 121.223 -0.064 0.000 1.989 62 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 62 L C 2.371 179.161 176.870 -0.134 0.000 1.071 62 L CA 1.813 56.609 54.840 -0.073 0.000 0.749 62 L CB -0.488 41.524 42.059 -0.078 0.000 0.890 62 L HN 0.083 nan 8.230 nan 0.000 0.431 63 L N -0.810 120.253 121.223 -0.266 0.000 1.976 63 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 63 L C 2.494 179.110 176.870 -0.423 0.000 1.071 63 L CA 1.594 56.181 54.840 -0.422 0.000 0.746 63 L CB -0.730 40.831 42.059 -0.828 0.000 0.890 63 L HN 0.277 nan 8.230 nan 0.000 0.432 64 E N -1.144 118.756 120.200 -0.499 0.000 2.463 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 64 E C 1.646 177.993 176.600 -0.423 0.000 1.045 64 E CA 1.148 57.309 56.400 -0.399 0.000 0.872 64 E CB 0.082 29.576 29.700 -0.344 0.000 0.797 64 E HN 0.459 nan 8.360 nan 0.000 0.538 65 H N -2.571 116.426 119.070 -0.122 0.000 2.162 65 H HA 0.189 4.745 4.556 -0.000 0.000 0.228 65 H C 1.642 176.928 175.328 -0.069 0.000 0.941 65 H CA 0.954 56.955 56.048 -0.078 0.000 1.213 65 H CB -0.396 29.323 29.762 -0.072 0.000 1.318 65 H HN 0.178 nan 8.280 nan 0.000 0.496 66 C N 2.284 121.622 119.300 0.063 0.000 2.522 66 C HA 0.050 4.510 4.460 -0.000 0.000 0.271 66 C C 0.865 175.845 174.990 -0.016 0.000 1.425 66 C CA -0.107 58.919 59.018 0.014 0.000 1.751 66 C CB -0.714 27.025 27.740 -0.001 0.000 1.775 66 C HN 0.455 nan 8.230 nan 0.000 0.557 67 K N -0.051 120.319 120.400 -0.050 0.000 3.490 67 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 67 K C -2.267 174.312 176.600 -0.036 0.000 0.916 67 K CA 0.531 56.784 56.287 -0.057 0.000 0.718 67 K CB -1.575 30.905 32.500 -0.032 0.000 1.477 67 K HN 0.474 nan 8.250 nan 0.000 0.452 68 P HA 0.046 nan 4.420 nan 0.000 0.272 68 P C 0.343 177.637 177.300 -0.009 0.000 1.240 68 P CA -0.075 63.014 63.100 -0.019 0.000 0.791 68 P CB 0.696 32.385 31.700 -0.018 0.000 0.978 69 D N -0.740 119.660 120.400 0.000 0.000 2.183 69 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 69 D C 0.797 177.109 176.300 0.020 0.000 0.962 69 D CA 1.264 55.270 54.000 0.008 0.000 0.849 69 D CB 0.496 41.298 40.800 0.003 0.000 0.978 69 D HN 0.294 nan 8.370 nan 0.000 0.488 70 V N -1.903 118.024 119.914 0.020 0.000 3.160 70 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 70 V C -1.048 175.075 176.094 0.048 0.000 1.181 70 V CA -1.022 61.302 62.300 0.039 0.000 1.047 70 V CB 3.016 34.854 31.823 0.025 0.000 1.068 70 V HN -0.219 nan 8.190 nan 0.000 0.441 71 I N 2.219 122.841 120.570 0.087 0.000 2.498 71 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 71 I C -0.693 175.494 176.117 0.117 0.000 1.032 71 I CA -0.649 60.705 61.300 0.091 0.000 1.073 71 I CB 1.798 39.859 38.000 0.102 0.000 1.251 71 I HN 0.633 nan 8.210 nan 0.000 0.426 72 I N 6.022 126.640 120.570 0.081 0.000 2.382 72 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 72 I C 0.194 176.359 176.117 0.079 0.000 1.002 72 I CA -0.442 60.908 61.300 0.082 0.000 1.135 72 I CB 1.498 39.529 38.000 0.052 0.000 1.288 72 I HN 0.529 nan 8.210 nan 0.000 0.448 73 N N 4.848 123.608 118.700 0.100 0.000 2.422 73 N HA 0.311 5.051 4.740 -0.000 0.000 0.266 73 N C -0.828 174.725 175.510 0.071 0.000 1.007 73 N CA 0.055 53.149 53.050 0.074 0.000 0.941 73 N CB 1.604 40.130 38.487 0.066 0.000 1.115 73 N HN 0.546 nan 8.380 nan 0.000 0.492 74 T N 1.662 116.253 114.554 0.061 0.000 2.807 74 T HA 0.843 5.193 4.350 -0.000 0.000 0.277 74 T C 0.040 174.780 174.700 0.066 0.000 1.006 74 T CA 0.470 62.605 62.100 0.059 0.000 1.006 74 T CB 1.311 70.209 68.868 0.051 0.000 1.274 74 T HN 0.831 nan 8.240 nan 0.000 0.569 75 G N 1.005 109.844 108.800 0.066 0.000 2.250 75 G HA2 0.297 4.257 3.960 -0.000 0.000 0.252 75 G HA3 0.297 4.257 3.960 -0.000 0.000 0.252 75 G C -0.394 174.557 174.900 0.085 0.000 1.325 75 G CA 0.219 45.368 45.100 0.082 0.000 1.091 75 G HN 1.481 nan 8.290 nan 0.000 0.476 76 S N -0.789 114.986 115.700 0.124 0.000 2.776 76 S HA 1.057 5.527 4.470 -0.000 0.000 0.306 76 S C 0.082 174.775 174.600 0.155 0.000 1.114 76 S CA 0.609 58.885 58.200 0.126 0.000 0.973 76 S CB 1.701 64.972 63.200 0.117 0.000 1.250 76 S HN 2.684 nan 8.310 nan 0.000 0.549 77 A N -0.787 122.122 122.820 0.149 0.000 2.586 77 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 77 A C -0.338 177.301 177.584 0.092 0.000 1.062 77 A CA -0.465 51.641 52.037 0.114 0.000 0.666 77 A CB 0.452 19.493 19.000 0.069 0.000 1.281 77 A HN 1.568 nan 8.150 nan 0.000 0.421 78 G N 0.134 108.950 108.800 0.027 0.000 2.325 78 G HA2 0.572 4.531 3.960 -0.000 0.000 0.298 78 G HA3 0.572 4.531 3.960 -0.000 0.000 0.298 78 G C 0.369 175.265 174.900 -0.008 0.000 1.134 78 G CA 0.294 45.388 45.100 -0.009 0.000 0.876 78 G HN 1.382 nan 8.290 nan 0.000 0.452 79 G N 0.742 109.545 108.800 0.005 0.000 2.406 79 G HA2 0.420 4.380 3.960 -0.000 0.000 0.251 79 G HA3 0.420 4.380 3.960 -0.000 0.000 0.251 79 G C 0.627 175.522 174.900 -0.007 0.000 1.271 79 G CA -0.451 44.649 45.100 -0.000 0.000 0.859 79 G HN 0.560 nan 8.290 nan 0.000 0.540 80 L N 1.500 122.719 121.223 -0.006 0.000 2.730 80 L HA 0.297 4.637 4.340 -0.000 0.000 0.236 80 L C 1.798 178.669 176.870 0.002 0.000 1.061 80 L CA -0.006 54.831 54.840 -0.005 0.000 0.898 80 L CB -0.021 42.035 42.059 -0.006 0.000 1.270 80 L HN 0.570 nan 8.230 nan 0.000 0.500 81 A N 1.885 124.707 122.820 0.003 0.000 2.488 81 A HA 0.229 4.549 4.320 -0.000 0.000 0.249 81 A C -1.217 176.368 177.584 0.001 0.000 1.083 81 A CA -0.962 51.078 52.037 0.004 0.000 0.768 81 A CB -0.254 18.749 19.000 0.005 0.000 1.017 81 A HN 0.066 nan 8.150 nan 0.000 0.496 82 P HA -0.249 nan 4.420 nan 0.000 0.218 82 P C 1.182 178.480 177.300 -0.004 0.000 1.152 82 P CA 2.339 65.439 63.100 -0.000 0.000 0.857 82 P CB -0.233 31.468 31.700 0.001 0.000 0.787 83 T N -4.000 110.551 114.554 -0.005 0.000 3.107 83 T HA 0.187 4.537 4.350 -0.000 0.000 0.249 83 T C 0.861 175.553 174.700 -0.014 0.000 1.096 83 T CA -0.284 61.811 62.100 -0.009 0.000 1.012 83 T CB -0.700 68.164 68.868 -0.008 0.000 0.977 83 T HN -0.056 nan 8.240 nan 0.000 0.527 84 L N 1.295 122.510 121.223 -0.014 0.000 2.417 84 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 84 L C 0.281 177.132 176.870 -0.032 0.000 1.158 84 L CA -0.281 54.547 54.840 -0.020 0.000 0.819 84 L CB 0.714 42.765 42.059 -0.013 0.000 1.112 84 L HN 0.163 nan 8.230 nan 0.000 0.458 85 K N 1.161 121.531 120.400 -0.050 0.000 2.527 85 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 85 K C -1.264 175.263 176.600 -0.121 0.000 0.937 85 K CA -0.997 55.241 56.287 -0.082 0.000 0.826 85 K CB 2.544 34.994 32.500 -0.083 0.000 1.359 85 K HN 0.135 nan 8.250 nan 0.000 0.434 86 V N 1.934 121.727 119.914 -0.201 0.000 2.832 86 V HA -0.128 3.992 4.120 -0.000 0.000 0.299 86 V C 1.516 177.474 176.094 -0.226 0.000 1.201 86 V CA 2.315 64.438 62.300 -0.294 0.000 1.325 86 V CB -0.023 31.358 31.823 -0.735 0.000 0.871 86 V HN 1.182 nan 8.190 nan 0.000 0.509 87 G N 3.489 112.202 108.800 -0.144 0.000 2.336 87 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.233 87 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.233 87 G C 0.055 174.921 174.900 -0.056 0.000 1.053 87 G CA 0.177 45.222 45.100 -0.091 0.000 0.625 87 G HN 0.711 nan 8.290 nan 0.000 0.511 88 D N 1.160 121.526 120.400 -0.058 0.000 2.378 88 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 88 D C 0.974 177.263 176.300 -0.018 0.000 1.180 88 D CA 0.183 54.162 54.000 -0.035 0.000 0.895 88 D CB 0.521 41.300 40.800 -0.035 0.000 1.192 88 D HN 0.226 nan 8.370 nan 0.000 0.438 89 I N 1.233 121.797 120.570 -0.010 0.000 2.412 89 I HA 0.215 4.385 4.170 -0.000 0.000 0.296 89 I C 0.132 176.252 176.117 0.005 0.000 0.987 89 I CA -0.876 60.424 61.300 0.000 0.000 1.180 89 I CB 1.182 39.183 38.000 0.002 0.000 1.340 89 I HN 0.064 nan 8.210 nan 0.000 0.455 90 V N 4.714 124.635 119.914 0.013 0.000 2.555 90 V HA 0.750 4.869 4.120 -0.000 0.000 0.302 90 V C -0.391 175.717 176.094 0.022 0.000 1.038 90 V CA -0.679 61.631 62.300 0.016 0.000 0.887 90 V CB 1.864 33.698 31.823 0.019 0.000 0.991 90 V HN 0.383 nan 8.190 nan 0.000 0.434 91 V N 3.875 123.800 119.914 0.018 0.000 2.495 91 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 91 V C 0.510 176.618 176.094 0.023 0.000 1.031 91 V CA -0.107 62.205 62.300 0.019 0.000 0.871 91 V CB 2.119 33.945 31.823 0.006 0.000 0.988 91 V HN 1.207 nan 8.190 nan 0.000 0.432 92 S N 1.726 117.447 115.700 0.036 0.000 2.528 92 S HA 0.256 4.726 4.470 -0.000 0.000 0.277 92 S C 0.235 174.839 174.600 0.007 0.000 1.297 92 S CA -0.421 57.808 58.200 0.049 0.000 1.052 92 S CB 1.277 64.553 63.200 0.126 0.000 0.917 92 S HN 0.704 nan 8.310 nan 0.000 0.492 93 D N 1.183 121.593 120.400 0.017 0.000 2.338 93 D HA 0.230 4.870 4.640 -0.000 0.000 0.208 93 D C 0.502 176.814 176.300 0.021 0.000 0.997 93 D CA 0.692 54.691 54.000 -0.001 0.000 0.880 93 D CB 0.320 41.128 40.800 0.013 0.000 0.980 93 D HN 0.890 nan 8.370 nan 0.000 0.509 94 E N -1.191 119.055 120.200 0.077 0.000 2.398 94 E HA 0.516 4.866 4.350 -0.000 0.000 0.280 94 E C -2.018 174.679 176.600 0.161 0.000 1.122 94 E CA -0.791 55.696 56.400 0.145 0.000 0.873 94 E CB 1.086 30.840 29.700 0.089 0.000 1.294 94 E HN -0.114 nan 8.360 nan 0.000 0.435 95 A N 2.368 125.308 122.820 0.200 0.000 2.449 95 A HA 0.873 5.193 4.320 -0.000 0.000 0.302 95 A C -1.115 176.488 177.584 0.031 0.000 1.048 95 A CA -0.565 51.524 52.037 0.087 0.000 0.708 95 A CB 1.608 20.642 19.000 0.056 0.000 1.274 95 A HN 0.527 nan 8.150 nan 0.000 0.410 96 R N 0.276 120.713 120.500 -0.105 0.000 2.771 96 R HA 0.424 4.764 4.340 -0.000 0.000 0.274 96 R C -1.667 174.508 176.300 -0.208 0.000 0.987 96 R CA -0.622 55.384 56.100 -0.156 0.000 0.908 96 R CB 1.906 32.115 30.300 -0.152 0.000 1.213 96 R HN 0.743 nan 8.270 nan 0.000 0.468 97 Y N 1.708 122.012 120.300 0.006 0.000 2.402 97 Y HA 0.015 4.565 4.550 -0.000 0.000 0.333 97 Y C 1.488 177.387 175.900 -0.002 0.000 1.076 97 Y CA -0.021 58.056 58.100 -0.039 0.000 1.299 97 Y CB 0.646 39.098 38.460 -0.013 0.000 1.197 97 Y HN 0.761 nan 8.280 nan 0.000 0.517 98 H N -1.084 118.084 119.070 0.163 0.000 2.539 98 H HA 0.051 4.607 4.556 -0.000 0.000 0.269 98 H C 0.270 175.873 175.328 0.459 0.000 0.980 98 H CA 0.528 56.789 56.048 0.354 0.000 1.152 98 H CB 0.151 30.020 29.762 0.179 0.000 1.407 98 H HN 0.603 nan 8.280 nan 0.000 0.564 99 D N 0.173 120.556 120.400 -0.027 0.000 2.479 99 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 99 D C 0.220 176.477 176.300 -0.071 0.000 1.177 99 D CA -0.268 53.732 54.000 -0.000 0.000 0.830 99 D CB -0.216 40.489 40.800 -0.157 0.000 1.014 99 D HN 0.409 nan 8.370 nan 0.000 0.503 100 A N 0.386 123.133 122.820 -0.120 0.000 2.274 100 A HA 0.534 4.853 4.320 -0.000 0.000 0.309 100 A C -0.893 176.478 177.584 -0.355 0.000 1.226 100 A CA -0.559 51.361 52.037 -0.196 0.000 0.853 100 A CB 0.890 19.813 19.000 -0.129 0.000 1.146 100 A HN 0.070 nan 8.150 nan 0.000 0.518 101 D N 2.492 122.749 120.400 -0.238 0.000 2.386 101 D HA 0.362 5.002 4.640 -0.000 0.000 0.247 101 D C -0.839 175.436 176.300 -0.041 0.000 1.336 101 D CA -0.180 53.685 54.000 -0.225 0.000 0.976 101 D CB 1.319 42.065 40.800 -0.090 0.000 1.257 101 D HN 0.128 nan 8.370 nan 0.000 0.570 102 V N 3.453 123.379 119.914 0.021 0.000 2.838 102 V HA 0.075 4.195 4.120 -0.000 0.000 0.363 102 V C 1.955 178.220 176.094 0.284 0.000 1.324 102 V CA 0.376 62.775 62.300 0.166 0.000 1.220 102 V CB 0.176 32.058 31.823 0.100 0.000 1.328 102 V HN 0.682 nan 8.190 nan 0.000 0.595 103 T N -1.646 113.010 114.554 0.169 0.000 2.962 103 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 103 T C 1.974 176.724 174.700 0.082 0.000 1.088 103 T CA 1.306 63.501 62.100 0.159 0.000 1.127 103 T CB -0.063 68.898 68.868 0.155 0.000 0.883 103 T HN 0.508 nan 8.240 nan 0.000 0.493 104 A N 0.715 123.535 122.820 -0.001 0.000 2.076 104 A HA 0.119 4.439 4.320 -0.000 0.000 0.220 104 A C 1.491 178.875 177.584 -0.333 0.000 1.160 104 A CA 0.901 52.810 52.037 -0.213 0.000 0.653 104 A CB -0.887 17.896 19.000 -0.363 0.000 0.801 104 A HN 0.593 nan 8.150 nan 0.000 0.455 105 F N -1.694 118.321 119.950 0.109 0.000 2.661 105 F HA 0.417 4.944 4.527 -0.000 0.000 0.306 105 F C 1.634 177.387 175.800 -0.079 0.000 1.094 105 F CA 0.309 58.357 58.000 0.080 0.000 1.254 105 F CB 0.496 39.635 39.000 0.231 0.000 1.040 105 F HN 0.305 nan 8.300 nan 0.000 0.562 106 G N -0.720 108.119 108.800 0.065 0.000 2.159 106 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 106 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 106 G C -0.048 174.733 174.900 -0.198 0.000 0.986 106 G CA -0.549 44.495 45.100 -0.093 0.000 0.651 106 G HN 0.276 nan 8.290 nan 0.000 0.523 107 Y N 0.593 120.946 120.300 0.088 0.000 2.326 107 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 107 Y C 1.040 176.972 175.900 0.053 0.000 1.291 107 Y CA -0.443 57.691 58.100 0.056 0.000 1.348 107 Y CB 0.608 39.097 38.460 0.050 0.000 1.294 107 Y HN 0.208 nan 8.280 nan 0.000 0.525 108 E N 0.795 121.110 120.200 0.191 0.000 2.383 108 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 108 E C -1.158 175.545 176.600 0.172 0.000 1.050 108 E CA -0.436 56.052 56.400 0.146 0.000 0.896 108 E CB 0.450 30.218 29.700 0.114 0.000 0.982 108 E HN 0.597 nan 8.360 nan 0.000 0.424 109 Y N 2.583 122.929 120.300 0.077 0.000 2.702 109 Y HA 0.107 4.657 4.550 -0.000 0.000 0.336 109 Y C 1.250 177.266 175.900 0.193 0.000 1.235 109 Y CA 1.919 60.073 58.100 0.090 0.000 1.492 109 Y CB 0.565 39.017 38.460 -0.013 0.000 1.308 109 Y HN 0.754 nan 8.280 nan 0.000 0.589 110 G N 3.376 111.934 108.800 -0.404 0.000 2.253 110 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 110 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 110 G C 0.212 175.196 174.900 0.141 0.000 0.998 110 G CA 0.326 45.488 45.100 0.102 0.000 0.621 110 G HN 0.836 nan 8.290 nan 0.000 0.524 111 Q N 0.420 120.268 119.800 0.080 0.000 2.259 111 Q HA 0.702 5.042 4.340 -0.000 0.000 0.249 111 Q C -0.173 175.822 176.000 -0.009 0.000 0.914 111 Q CA -0.642 55.202 55.803 0.068 0.000 0.904 111 Q CB 0.648 29.440 28.738 0.089 0.000 1.213 111 Q HN 0.422 nan 8.270 nan 0.000 0.428 112 L N 5.075 126.277 121.223 -0.035 0.000 2.325 112 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 112 L C -2.157 174.532 176.870 -0.302 0.000 1.023 112 L CA -2.523 52.224 54.840 -0.155 0.000 0.811 112 L CB 1.842 43.877 42.059 -0.039 0.000 1.249 112 L HN 0.627 nan 8.230 nan 0.000 0.431 113 P HA 0.051 nan 4.420 nan 0.000 0.262 113 P C 0.589 177.775 177.300 -0.191 0.000 1.182 113 P CA 0.768 63.519 63.100 -0.582 0.000 0.761 113 P CB 0.655 31.977 31.700 -0.629 0.000 0.795 114 G N 1.075 109.835 108.800 -0.068 0.000 2.176 114 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 114 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 114 G C 0.065 174.959 174.900 -0.011 0.000 0.979 114 G CA -0.141 44.955 45.100 -0.006 0.000 0.641 114 G HN 0.665 nan 8.290 nan 0.000 0.530 115 C N 1.346 120.599 119.300 -0.078 0.000 2.779 115 C HA 0.813 5.272 4.460 -0.000 0.000 0.314 115 C C -1.855 172.971 174.990 -0.274 0.000 1.231 115 C CA -1.327 57.575 59.018 -0.193 0.000 1.652 115 C CB 2.162 29.768 27.740 -0.223 0.000 2.198 115 C HN 0.350 nan 8.230 nan 0.000 0.483 116 P HA 0.206 nan 4.420 nan 0.000 0.274 116 P C 0.201 177.220 177.300 -0.467 0.000 1.237 116 P CA 0.130 62.978 63.100 -0.420 0.000 0.793 116 P CB 0.638 32.036 31.700 -0.504 0.000 0.977 117 A N 1.646 124.319 122.820 -0.246 0.000 2.024 117 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 117 A C 1.206 178.655 177.584 -0.226 0.000 1.164 117 A CA 1.860 53.812 52.037 -0.141 0.000 0.643 117 A CB -1.106 17.886 19.000 -0.014 0.000 0.806 117 A HN 0.734 nan 8.150 nan 0.000 0.451 118 G N -2.881 105.686 108.800 -0.390 0.000 2.695 118 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 118 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 118 G C -1.249 173.294 174.900 -0.595 0.000 1.410 118 G CA -0.800 44.085 45.100 -0.359 0.000 0.844 118 G HN 0.070 nan 8.290 nan 0.000 0.478 119 F N 1.123 121.045 119.950 -0.047 0.000 2.449 119 F HA 0.444 4.971 4.527 -0.000 0.000 0.342 119 F C 0.531 176.462 175.800 0.220 0.000 1.127 119 F CA -1.081 56.953 58.000 0.056 0.000 0.975 119 F CB 2.239 41.240 39.000 0.002 0.000 1.146 119 F HN -0.132 nan 8.300 nan 0.000 0.444 120 K N 2.603 123.185 120.400 0.304 0.000 2.322 120 K HA 0.559 4.879 4.320 -0.000 0.000 0.283 120 K C 0.096 176.688 176.600 -0.014 0.000 1.042 120 K CA -0.235 56.143 56.287 0.152 0.000 0.958 120 K CB 1.386 33.928 32.500 0.071 0.000 0.984 120 K HN 0.721 nan 8.250 nan 0.000 0.473 121 A N 2.337 124.986 122.820 -0.285 0.000 2.313 121 A HA 0.072 4.392 4.320 -0.000 0.000 0.261 121 A C -0.109 177.201 177.584 -0.456 0.000 1.090 121 A CA -0.402 51.097 52.037 -0.896 0.000 0.807 121 A CB 0.202 18.828 19.000 -0.623 0.000 1.055 121 A HN 0.716 nan 8.150 nan 0.000 0.492 122 D N -0.154 119.977 120.400 -0.450 0.000 2.383 122 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 122 D C 0.461 176.679 176.300 -0.137 0.000 1.166 122 D CA 0.063 53.939 54.000 -0.207 0.000 0.879 122 D CB 0.643 41.352 40.800 -0.151 0.000 1.164 122 D HN 0.405 nan 8.370 nan 0.000 0.462 123 D N 3.018 123.367 120.400 -0.085 0.000 2.123 123 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 123 D C 1.547 177.817 176.300 -0.049 0.000 0.992 123 D CA 1.170 55.135 54.000 -0.058 0.000 0.833 123 D CB 0.201 40.979 40.800 -0.037 0.000 0.954 123 D HN 0.482 nan 8.370 nan 0.000 0.455 124 K N 0.177 120.551 120.400 -0.044 0.000 2.026 124 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 124 K C 2.366 178.943 176.600 -0.039 0.000 1.048 124 K CA 0.586 56.853 56.287 -0.034 0.000 0.929 124 K CB -0.186 32.298 32.500 -0.027 0.000 0.713 124 K HN 0.143 nan 8.250 nan 0.000 0.439 125 L N 0.856 122.047 121.223 -0.053 0.000 2.042 125 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 125 L C 2.403 179.242 176.870 -0.051 0.000 1.076 125 L CA 1.299 56.108 54.840 -0.053 0.000 0.749 125 L CB -0.622 41.393 42.059 -0.073 0.000 0.893 125 L HN 0.214 nan 8.230 nan 0.000 0.432 126 I N 0.045 120.575 120.570 -0.066 0.000 2.226 126 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 126 I C 2.864 178.961 176.117 -0.032 0.000 1.100 126 I CA 1.132 62.400 61.300 -0.052 0.000 1.374 126 I CB -0.474 37.490 38.000 -0.058 0.000 1.057 126 I HN 0.195 nan 8.210 nan 0.000 0.413 127 A N 0.870 123.672 122.820 -0.030 0.000 1.877 127 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 127 A C 2.565 180.140 177.584 -0.015 0.000 1.186 127 A CA 1.965 53.990 52.037 -0.020 0.000 0.620 127 A CB -0.895 18.093 19.000 -0.018 0.000 0.822 127 A HN 0.430 nan 8.150 nan 0.000 0.443 128 A N -0.152 122.658 122.820 -0.017 0.000 1.902 128 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 128 A C 2.525 180.103 177.584 -0.009 0.000 1.181 128 A CA 2.242 54.272 52.037 -0.012 0.000 0.623 128 A CB -1.083 17.909 19.000 -0.015 0.000 0.818 128 A HN 1.111 nan 8.150 nan 0.000 0.443 129 A N -0.431 122.383 122.820 -0.011 0.000 1.908 129 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 129 A C 1.928 179.510 177.584 -0.005 0.000 1.181 129 A CA 1.738 53.772 52.037 -0.006 0.000 0.627 129 A CB -0.449 18.547 19.000 -0.007 0.000 0.818 129 A HN 0.475 nan 8.150 nan 0.000 0.445 130 E N -0.109 120.087 120.200 -0.007 0.000 2.153 130 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 130 E C 2.290 178.887 176.600 -0.004 0.000 0.988 130 E CA 1.146 57.542 56.400 -0.006 0.000 0.811 130 E CB -0.512 29.183 29.700 -0.008 0.000 0.746 130 E HN 0.601 nan 8.360 nan 0.000 0.466 131 A N 0.705 123.522 122.820 -0.004 0.000 1.898 131 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 131 A C 2.608 180.193 177.584 0.001 0.000 1.181 131 A CA 1.260 53.296 52.037 -0.001 0.000 0.620 131 A CB -0.774 18.226 19.000 -0.001 0.000 0.819 131 A HN 0.330 nan 8.150 nan 0.000 0.442 132 C N -0.705 118.596 119.300 0.001 0.000 2.453 132 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 132 C C 2.514 177.505 174.990 0.002 0.000 1.262 132 C CA 0.848 59.868 59.018 0.003 0.000 1.718 132 C CB -1.394 26.349 27.740 0.004 0.000 2.031 132 C HN 0.629 nan 8.230 nan 0.000 0.480 133 I N 1.652 122.222 120.570 0.000 0.000 2.194 133 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 133 I C 2.712 178.828 176.117 -0.002 0.000 1.093 133 I CA 1.829 63.128 61.300 -0.001 0.000 1.355 133 I CB -0.449 37.550 38.000 -0.002 0.000 1.046 133 I HN 0.338 nan 8.210 nan 0.000 0.413 134 A N 0.218 123.037 122.820 -0.001 0.000 1.873 134 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 134 A C 2.182 179.765 177.584 -0.001 0.000 1.186 134 A CA 1.614 53.650 52.037 -0.001 0.000 0.616 134 A CB -0.575 18.425 19.000 -0.001 0.000 0.823 134 A HN 0.449 nan 8.150 nan 0.000 0.442 135 E N -0.399 119.802 120.200 0.001 0.000 2.268 135 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 135 E C 1.166 177.767 176.600 0.001 0.000 0.995 135 E CA 0.690 57.092 56.400 0.002 0.000 0.836 135 E CB -0.137 29.566 29.700 0.004 0.000 0.763 135 E HN 0.596 nan 8.360 nan 0.000 0.491 136 L N 0.338 121.561 121.223 0.001 0.000 2.667 136 L HA 0.152 4.492 4.340 -0.000 0.000 0.232 136 L C 0.282 177.150 176.870 -0.002 0.000 1.138 136 L CA -0.375 54.465 54.840 -0.000 0.000 0.921 136 L CB -0.090 41.969 42.059 0.000 0.000 1.180 136 L HN 0.089 nan 8.230 nan 0.000 0.487 137 N N 1.385 120.083 118.700 -0.003 0.000 2.725 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 137 N C -0.688 174.819 175.510 -0.006 0.000 1.031 137 N CA 0.567 53.614 53.050 -0.004 0.000 0.720 137 N CB -1.109 37.375 38.487 -0.005 0.000 0.930 137 N HN 0.288 nan 8.380 nan 0.000 0.543 138 L N -0.051 121.168 121.223 -0.006 0.000 2.343 138 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 138 L C 0.849 177.713 176.870 -0.010 0.000 1.056 138 L CA -0.981 53.854 54.840 -0.009 0.000 0.804 138 L CB 1.129 43.184 42.059 -0.007 0.000 1.203 138 L HN 0.226 nan 8.230 nan 0.000 0.440 139 N N 1.702 120.394 118.700 -0.013 0.000 2.414 139 N HA 0.567 5.307 4.740 -0.000 0.000 0.256 139 N C -1.027 174.476 175.510 -0.012 0.000 1.029 139 N CA -0.092 52.950 53.050 -0.014 0.000 0.948 139 N CB 1.152 39.628 38.487 -0.018 0.000 1.102 139 N HN 0.720 nan 8.380 nan 0.000 0.496 140 A N 2.297 125.112 122.820 -0.008 0.000 2.532 140 A HA 0.810 5.130 4.320 -0.000 0.000 0.290 140 A C -1.351 176.231 177.584 -0.003 0.000 1.143 140 A CA -0.584 51.450 52.037 -0.005 0.000 0.728 140 A CB 1.408 20.407 19.000 -0.003 0.000 1.317 140 A HN 0.387 nan 8.150 nan 0.000 0.414 141 V N 0.328 120.242 119.914 -0.000 0.000 2.841 141 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 141 V C -0.215 175.882 176.094 0.005 0.000 1.090 141 V CA -0.634 61.667 62.300 0.002 0.000 0.930 141 V CB 1.899 33.724 31.823 0.002 0.000 1.014 141 V HN 1.046 nan 8.190 nan 0.000 0.425 142 R N 1.698 122.201 120.500 0.005 0.000 2.589 142 R HA 0.865 5.205 4.340 -0.000 0.000 0.293 142 R C 0.063 176.370 176.300 0.010 0.000 0.963 142 R CA 0.581 56.685 56.100 0.006 0.000 0.905 142 R CB 1.943 32.244 30.300 0.001 0.000 1.144 142 R HN 1.177 nan 8.270 nan 0.000 0.459 143 G N 2.182 110.991 108.800 0.015 0.000 2.356 143 G HA2 0.088 4.048 3.960 -0.000 0.000 0.266 143 G HA3 0.088 4.048 3.960 -0.000 0.000 0.266 143 G C -1.977 172.940 174.900 0.028 0.000 1.312 143 G CA -0.651 44.461 45.100 0.021 0.000 0.922 143 G HN 0.611 nan 8.290 nan 0.000 0.480 144 L N 1.002 122.244 121.223 0.032 0.000 2.360 144 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 144 L C -0.052 176.823 176.870 0.008 0.000 1.121 144 L CA -0.164 54.692 54.840 0.027 0.000 0.845 144 L CB 0.172 42.254 42.059 0.038 0.000 1.143 144 L HN 0.404 nan 8.230 nan 0.000 0.452 145 I N 6.223 126.796 120.570 0.005 0.000 2.378 145 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 145 I C -0.538 175.550 176.117 -0.048 0.000 0.992 145 I CA -0.958 60.340 61.300 -0.003 0.000 1.154 145 I CB 1.822 39.841 38.000 0.032 0.000 1.315 145 I HN 0.500 nan 8.210 nan 0.000 0.448 146 V N 2.604 122.478 119.914 -0.067 0.000 2.483 146 V HA 0.677 4.796 4.120 -0.000 0.000 0.295 146 V C -0.046 176.105 176.094 0.094 0.000 1.035 146 V CA -0.257 61.990 62.300 -0.089 0.000 0.896 146 V CB 1.417 33.106 31.823 -0.223 0.000 0.986 146 V HN 0.689 nan 8.190 nan 0.000 0.447 147 S N 2.520 118.277 115.700 0.095 0.000 2.568 147 S HA 1.002 5.472 4.470 -0.000 0.000 0.302 147 S C 0.177 174.778 174.600 0.002 0.000 1.082 147 S CA -0.150 58.124 58.200 0.124 0.000 1.009 147 S CB 1.755 64.995 63.200 0.067 0.000 1.069 147 S HN 1.603 nan 8.310 nan 0.000 0.500 148 G N -0.028 108.758 108.800 -0.025 0.000 2.601 148 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 148 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 148 G C -1.679 173.215 174.900 -0.010 0.000 1.456 148 G CA -0.686 44.270 45.100 -0.241 0.000 0.804 148 G HN 0.491 nan 8.290 nan 0.000 0.499 149 D N 0.558 120.940 120.400 -0.029 0.000 2.676 149 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 149 D C 0.549 176.885 176.300 0.061 0.000 1.213 149 D CA 0.622 54.633 54.000 0.018 0.000 0.835 149 D CB 0.537 41.330 40.800 -0.011 0.000 1.009 149 D HN 0.685 nan 8.370 nan 0.000 0.479 150 A N 0.267 123.154 122.820 0.112 0.000 2.422 150 A HA 0.512 4.832 4.320 -0.000 0.000 0.302 150 A C -1.155 176.526 177.584 0.161 0.000 1.041 150 A CA -0.771 51.352 52.037 0.142 0.000 0.708 150 A CB 1.061 20.155 19.000 0.157 0.000 1.257 150 A HN 0.124 nan 8.150 nan 0.000 0.414 151 F N 3.955 123.918 119.950 0.022 0.000 2.420 151 F HA 0.500 5.027 4.527 -0.000 0.000 0.352 151 F C -0.079 175.732 175.800 0.017 0.000 1.108 151 F CA -0.719 57.278 58.000 -0.005 0.000 1.162 151 F CB 0.539 39.495 39.000 -0.073 0.000 1.118 151 F HN 0.383 nan 8.300 nan 0.000 0.510 152 I N 6.057 126.368 120.570 -0.432 0.000 2.416 152 I HA 0.075 4.245 4.170 -0.000 0.000 0.288 152 I C 0.163 176.181 176.117 -0.165 0.000 1.051 152 I CA 0.086 61.248 61.300 -0.229 0.000 1.375 152 I CB 0.715 38.577 38.000 -0.231 0.000 1.407 152 I HN 0.690 nan 8.210 nan 0.000 0.516 153 N N 4.701 123.409 118.700 0.013 0.000 2.642 153 N HA 0.303 5.043 4.740 -0.000 0.000 0.308 153 N C 0.562 176.106 175.510 0.057 0.000 1.914 153 N CA 0.105 53.210 53.050 0.092 0.000 0.893 153 N CB 0.577 39.170 38.487 0.175 0.000 1.322 153 N HN 0.949 nan 8.380 nan 0.000 0.490 154 G N 0.848 109.662 108.800 0.022 0.000 2.601 154 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 154 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 154 G C 0.096 175.008 174.900 0.020 0.000 1.289 154 G CA 0.057 45.169 45.100 0.021 0.000 0.920 154 G HN 0.800 nan 8.290 nan 0.000 0.571 155 S N -3.476 112.236 115.700 0.021 0.000 3.525 155 S HA -0.277 4.193 4.470 -0.000 0.000 0.629 155 S C 1.860 176.468 174.600 0.013 0.000 2.621 155 S CA 2.470 60.681 58.200 0.018 0.000 3.752 155 S CB -1.378 61.836 63.200 0.023 0.000 0.260 155 S HN 2.161 nan 8.310 nan 0.000 1.214 156 V N 2.381 122.303 119.914 0.013 0.000 2.343 156 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 156 V C 2.732 178.835 176.094 0.013 0.000 1.051 156 V CA 2.837 65.143 62.300 0.009 0.000 1.036 156 V CB -1.717 30.112 31.823 0.010 0.000 0.654 156 V HN 1.006 nan 8.190 nan 0.000 0.451 157 G N -0.033 108.780 108.800 0.021 0.000 2.446 157 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 157 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 157 G C 1.585 176.480 174.900 -0.007 0.000 1.168 157 G CA 1.287 46.401 45.100 0.023 0.000 0.771 157 G HN 0.445 nan 8.290 nan 0.000 0.551 158 L N 1.385 122.599 121.223 -0.015 0.000 2.056 158 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 158 L C 3.066 179.933 176.870 -0.005 0.000 1.078 158 L CA 2.114 56.938 54.840 -0.027 0.000 0.749 158 L CB -0.837 41.212 42.059 -0.017 0.000 0.901 158 L HN 0.242 nan 8.230 nan 0.000 0.433 159 A N -0.433 122.391 122.820 0.006 0.000 1.883 159 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 159 A C 2.472 180.073 177.584 0.028 0.000 1.186 159 A CA 2.137 54.184 52.037 0.016 0.000 0.624 159 A CB -0.696 18.308 19.000 0.007 0.000 0.822 159 A HN 0.519 nan 8.150 nan 0.000 0.444 160 K N -0.452 119.956 120.400 0.014 0.000 2.103 160 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 160 K C 1.778 178.421 176.600 0.073 0.000 1.048 160 K CA 1.623 57.918 56.287 0.013 0.000 0.930 160 K CB -0.299 32.218 32.500 0.029 0.000 0.716 160 K HN 0.537 nan 8.250 nan 0.000 0.444 161 I N 0.566 121.176 120.570 0.067 0.000 2.286 161 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 161 I C 2.394 178.592 176.117 0.135 0.000 1.104 161 I CA 0.645 62.017 61.300 0.119 0.000 1.397 161 I CB -0.168 37.795 38.000 -0.062 0.000 1.072 161 I HN 0.105 nan 8.210 nan 0.000 0.417 162 R N 0.143 120.687 120.500 0.074 0.000 2.091 162 R HA -0.251 4.089 4.340 -0.000 0.000 0.238 162 R C 2.222 178.552 176.300 0.051 0.000 1.136 162 R CA 1.907 58.042 56.100 0.059 0.000 0.959 162 R CB -1.290 29.033 30.300 0.039 0.000 0.856 162 R HN 0.530 nan 8.270 nan 0.000 0.437 163 H N 0.789 119.832 119.070 -0.045 0.000 2.321 163 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 163 H C 1.526 176.744 175.328 -0.183 0.000 1.087 163 H CA 1.948 57.937 56.048 -0.099 0.000 1.319 163 H CB 0.094 29.788 29.762 -0.113 0.000 1.379 163 H HN 0.112 nan 8.280 nan 0.000 0.501 164 N N -0.525 118.117 118.700 -0.097 0.000 2.416 164 N HA -0.040 4.700 4.740 -0.000 0.000 0.177 164 N C -0.556 174.531 175.510 -0.705 0.000 1.036 164 N CA 0.661 53.409 53.050 -0.505 0.000 0.901 164 N CB 0.534 38.544 38.487 -0.795 0.000 0.976 164 N HN 0.314 nan 8.380 nan 0.000 0.444 165 F N 0.383 120.330 119.950 -0.004 0.000 2.627 165 F HA 0.322 4.849 4.527 -0.000 0.000 0.344 165 F C -1.719 174.077 175.800 -0.006 0.000 1.505 165 F CA -1.467 56.544 58.000 0.018 0.000 1.111 165 F CB 1.647 40.689 39.000 0.071 0.000 1.585 165 F HN -0.155 nan 8.300 nan 0.000 0.582 166 P HA -0.211 nan 4.420 nan 0.000 0.220 166 P C 1.216 178.552 177.300 0.060 0.000 1.144 166 P CA 1.337 64.461 63.100 0.040 0.000 0.800 166 P CB 0.489 32.176 31.700 -0.021 0.000 0.772 167 Q N -0.634 119.220 119.800 0.090 0.000 2.360 167 Q HA 0.291 4.630 4.340 -0.000 0.000 0.202 167 Q C 0.656 176.705 176.000 0.081 0.000 0.915 167 Q CA -0.191 55.657 55.803 0.076 0.000 0.943 167 Q CB -0.582 28.201 28.738 0.075 0.000 1.064 167 Q HN 0.156 nan 8.270 nan 0.000 0.511 168 A N 0.645 123.529 122.820 0.107 0.000 2.477 168 A HA 0.202 4.522 4.320 -0.000 0.000 0.246 168 A C 0.951 178.553 177.584 0.031 0.000 1.078 168 A CA 0.020 52.092 52.037 0.058 0.000 0.770 168 A CB -0.227 18.795 19.000 0.038 0.000 1.011 168 A HN 0.522 nan 8.150 nan 0.000 0.494 169 I N -0.771 119.810 120.570 0.018 0.000 3.645 169 I HA 0.561 4.730 4.170 -0.000 0.000 0.300 169 I C 0.652 176.772 176.117 0.005 0.000 1.260 169 I CA 0.657 61.964 61.300 0.013 0.000 1.365 169 I CB 0.021 38.029 38.000 0.014 0.000 1.077 169 I HN 0.615 nan 8.210 nan 0.000 0.439 170 A N 0.429 123.249 122.820 -0.000 0.000 2.597 170 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 170 A C -1.533 176.043 177.584 -0.014 0.000 1.057 170 A CA -0.434 51.601 52.037 -0.005 0.000 0.674 170 A CB 1.727 20.733 19.000 0.010 0.000 1.278 170 A HN 0.050 nan 8.150 nan 0.000 0.416 171 V N 1.082 120.982 119.914 -0.025 0.000 2.735 171 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 171 V C -0.695 175.398 176.094 -0.001 0.000 1.061 171 V CA 0.121 62.407 62.300 -0.025 0.000 0.913 171 V CB 1.767 33.529 31.823 -0.102 0.000 1.005 171 V HN 1.500 nan 8.190 nan 0.000 0.428 172 E N 5.315 125.545 120.200 0.050 0.000 2.233 172 E HA 0.525 4.875 4.350 -0.000 0.000 0.223 172 E C -0.529 176.131 176.600 0.101 0.000 1.048 172 E CA -0.589 55.852 56.400 0.069 0.000 0.883 172 E CB 1.088 30.837 29.700 0.082 0.000 1.925 172 E HN 0.418 nan 8.360 nan 0.000 0.460 173 M N -0.638 119.020 119.600 0.098 0.000 2.340 173 M HA 0.382 4.861 4.480 -0.000 0.000 0.345 173 M C -0.120 176.220 176.300 0.068 0.000 1.008 173 M CA 0.241 55.596 55.300 0.090 0.000 0.987 173 M CB 0.719 33.378 32.600 0.099 0.000 1.598 173 M HN 0.468 nan 8.290 nan 0.000 0.569 174 E N 0.202 120.435 120.200 0.055 0.000 2.505 174 E HA 0.319 4.668 4.350 -0.000 0.000 0.212 174 E C 1.828 178.419 176.600 -0.015 0.000 0.825 174 E CA 0.591 57.008 56.400 0.027 0.000 1.333 174 E CB 0.077 29.793 29.700 0.027 0.000 1.319 174 E HN 0.285 nan 8.360 nan 0.000 0.658 175 A N 0.866 123.677 122.820 -0.016 0.000 1.881 175 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 175 A C 2.244 179.708 177.584 -0.200 0.000 1.215 175 A CA 2.711 54.707 52.037 -0.069 0.000 0.648 175 A CB -1.390 17.604 19.000 -0.011 0.000 0.832 175 A HN 0.279 nan 8.150 nan 0.000 0.455 176 T N 0.082 114.510 114.554 -0.210 0.000 2.833 176 T HA 0.068 4.417 4.350 -0.000 0.000 0.269 176 T C 2.111 176.543 174.700 -0.446 0.000 1.054 176 T CA 1.441 63.277 62.100 -0.440 0.000 1.135 176 T CB -0.433 68.056 68.868 -0.632 0.000 0.869 176 T HN 0.661 nan 8.240 nan 0.000 0.466 177 A N 1.275 124.021 122.820 -0.123 0.000 1.898 177 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 177 A C 2.272 179.738 177.584 -0.196 0.000 1.181 177 A CA 1.074 53.091 52.037 -0.033 0.000 0.620 177 A CB -0.696 18.318 19.000 0.023 0.000 0.819 177 A HN 0.509 nan 8.150 nan 0.000 0.442 178 I N -0.293 120.139 120.570 -0.230 0.000 2.202 178 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 178 I C 3.000 178.843 176.117 -0.455 0.000 1.091 178 I CA 0.993 62.138 61.300 -0.258 0.000 1.368 178 I CB -0.382 37.499 38.000 -0.197 0.000 1.058 178 I HN 0.353 nan 8.210 nan 0.000 0.410 179 A N 0.012 122.366 122.820 -0.778 0.000 1.883 179 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 179 A C 2.226 179.281 177.584 -0.881 0.000 1.186 179 A CA 2.174 53.472 52.037 -1.233 0.000 0.624 179 A CB -1.289 16.935 19.000 -1.294 0.000 0.822 179 A HN 0.578 nan 8.150 nan 0.000 0.444 180 H N -0.904 117.459 119.070 -1.180 0.000 2.319 180 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 180 H C 1.962 177.118 175.328 -0.288 0.000 1.092 180 H CA 1.574 56.997 56.048 -1.043 0.000 1.302 180 H CB 0.078 29.455 29.762 -0.642 0.000 1.373 180 H HN 0.223 nan 8.280 nan 0.000 0.497 181 V N -0.082 119.778 119.914 -0.090 0.000 2.358 181 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 181 V C 2.794 179.013 176.094 0.207 0.000 1.047 181 V CA 1.541 63.879 62.300 0.064 0.000 1.035 181 V CB -0.515 31.319 31.823 0.018 0.000 0.658 181 V HN 0.684 nan 8.190 nan 0.000 0.452 182 C N -0.520 118.824 119.300 0.073 0.000 2.425 182 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 182 C C 2.714 177.845 174.990 0.236 0.000 1.280 182 C CA 1.388 60.501 59.018 0.159 0.000 1.744 182 C CB -1.214 26.594 27.740 0.114 0.000 1.989 182 C HN 0.774 nan 8.230 nan 0.000 0.491 183 H N 1.746 120.893 119.070 0.129 0.000 2.267 183 H HA -0.117 4.438 4.556 -0.000 0.000 0.297 183 H C 1.883 177.301 175.328 0.152 0.000 1.080 183 H CA 2.327 58.497 56.048 0.204 0.000 1.278 183 H CB -0.360 29.592 29.762 0.316 0.000 1.365 183 H HN 0.356 nan 8.280 nan 0.000 0.489 184 N N -0.536 118.246 118.700 0.136 0.000 2.272 184 N HA -0.120 4.619 4.740 -0.000 0.000 0.185 184 N C 0.753 176.094 175.510 -0.283 0.000 1.014 184 N CA 1.141 54.138 53.050 -0.090 0.000 0.870 184 N CB -0.189 38.240 38.487 -0.095 0.000 0.975 184 N HN 0.380 nan 8.380 nan 0.000 0.433 185 F N -0.115 119.833 119.950 -0.004 0.000 2.664 185 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 185 F C 0.148 175.939 175.800 -0.014 0.000 1.092 185 F CA -0.400 57.593 58.000 -0.013 0.000 1.305 185 F CB -0.482 38.514 39.000 -0.008 0.000 1.054 185 F HN -0.097 nan 8.300 nan 0.000 0.565 186 N N 0.158 118.913 118.700 0.092 0.000 2.727 186 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 186 N C -1.268 174.310 175.510 0.113 0.000 1.048 186 N CA -0.005 53.082 53.050 0.063 0.000 0.714 186 N CB -1.123 37.379 38.487 0.025 0.000 0.959 186 N HN -0.038 nan 8.380 nan 0.000 0.544 187 V N 0.702 120.712 119.914 0.160 0.000 2.417 187 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 187 V C -1.680 174.524 176.094 0.183 0.000 1.024 187 V CA -1.441 60.944 62.300 0.141 0.000 0.861 187 V CB 1.686 33.580 31.823 0.119 0.000 0.985 187 V HN 0.004 nan 8.190 nan 0.000 0.436 188 P HA 0.386 nan 4.420 nan 0.000 0.274 188 P C -1.043 176.365 177.300 0.180 0.000 1.231 188 P CA -0.005 63.172 63.100 0.128 0.000 0.790 188 P CB 0.855 32.574 31.700 0.032 0.000 0.951 189 F N 0.025 119.999 119.950 0.040 0.000 2.715 189 F HA 0.805 5.332 4.527 -0.000 0.000 0.318 189 F C -1.872 173.944 175.800 0.026 0.000 1.141 189 F CA -1.374 56.643 58.000 0.028 0.000 0.950 189 F CB 1.246 40.261 39.000 0.025 0.000 1.374 189 F HN 0.290 nan 8.300 nan 0.000 0.477 190 V N 1.539 121.475 119.914 0.036 0.000 3.000 190 V HA 0.688 4.808 4.120 -0.000 0.000 0.300 190 V C -1.958 174.247 176.094 0.186 0.000 1.251 190 V CA -0.659 61.613 62.300 -0.046 0.000 0.972 190 V CB 2.292 34.064 31.823 -0.084 0.000 1.065 190 V HN 0.914 nan 8.190 nan 0.000 0.431 191 V N 6.005 126.023 119.914 0.173 0.000 2.435 191 V HA 0.678 4.797 4.120 -0.000 0.000 0.290 191 V C -0.518 175.625 176.094 0.082 0.000 1.030 191 V CA -0.459 61.931 62.300 0.150 0.000 0.881 191 V CB 1.752 33.674 31.823 0.165 0.000 0.983 191 V HN 0.667 nan 8.190 nan 0.000 0.445 192 V N 6.234 126.188 119.914 0.067 0.000 2.462 192 V HA 0.562 4.681 4.120 -0.000 0.000 0.288 192 V C -0.188 175.933 176.094 0.046 0.000 1.020 192 V CA -0.565 61.762 62.300 0.045 0.000 0.857 192 V CB 1.661 33.505 31.823 0.034 0.000 1.013 192 V HN 0.894 nan 8.190 nan 0.000 0.431 193 R N 2.287 122.813 120.500 0.044 0.000 2.867 193 R HA 0.911 5.251 4.340 -0.000 0.000 0.268 193 R C -0.672 175.649 176.300 0.034 0.000 1.014 193 R CA -0.595 55.533 56.100 0.046 0.000 0.946 193 R CB 2.459 32.795 30.300 0.060 0.000 1.208 193 R HN 0.742 nan 8.270 nan 0.000 0.477 194 A N 2.073 124.912 122.820 0.033 0.000 2.324 194 A HA 0.521 4.841 4.320 -0.000 0.000 0.330 194 A C -0.419 177.180 177.584 0.025 0.000 1.165 194 A CA -0.704 51.344 52.037 0.018 0.000 0.813 194 A CB 0.709 19.712 19.000 0.006 0.000 1.197 194 A HN 0.465 nan 8.150 nan 0.000 0.484 195 I N 2.871 123.447 120.570 0.009 0.000 2.452 195 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 195 I C 1.306 177.434 176.117 0.018 0.000 1.079 195 I CA 0.597 61.908 61.300 0.017 0.000 1.387 195 I CB 0.504 38.500 38.000 -0.007 0.000 1.404 195 I HN 0.794 nan 8.210 nan 0.000 0.522 196 S N 4.075 119.825 115.700 0.082 0.000 2.502 196 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 196 S C 0.239 174.975 174.600 0.228 0.000 1.009 196 S CA -0.370 57.903 58.200 0.121 0.000 0.908 196 S CB 0.283 63.516 63.200 0.055 0.000 0.801 196 S HN 0.766 nan 8.310 nan 0.000 0.505 197 D N -0.003 120.513 120.400 0.193 0.000 2.725 197 D HA 0.168 4.808 4.640 -0.000 0.000 0.292 197 D C -0.325 176.035 176.300 0.101 0.000 1.288 197 D CA -0.458 53.662 54.000 0.201 0.000 0.784 197 D CB 1.624 42.612 40.800 0.313 0.000 1.308 197 D HN 0.234 nan 8.370 nan 0.000 0.429 198 V N -3.437 116.526 119.914 0.082 0.000 3.043 198 V HA 0.594 4.714 4.120 -0.000 0.000 0.357 198 V C 1.162 177.265 176.094 0.014 0.000 1.372 198 V CA 0.478 62.799 62.300 0.035 0.000 1.214 198 V CB -0.513 31.327 31.823 0.029 0.000 1.224 198 V HN 1.185 nan 8.190 nan 0.000 0.507 199 A N 0.937 123.755 122.820 -0.004 0.000 2.798 199 A HA -0.247 4.072 4.320 -0.000 0.000 0.282 199 A C 0.610 178.185 177.584 -0.015 0.000 1.464 199 A CA 1.661 53.656 52.037 -0.070 0.000 0.844 199 A CB -2.318 16.610 19.000 -0.119 0.000 1.006 199 A HN 1.095 nan 8.150 nan 0.000 0.577 200 D N -1.700 118.723 120.400 0.039 0.000 2.511 200 D HA 0.326 4.966 4.640 -0.000 0.000 0.283 200 D C 1.133 177.482 176.300 0.081 0.000 1.198 200 D CA 0.279 54.308 54.000 0.049 0.000 1.097 200 D CB -0.364 40.466 40.800 0.051 0.000 1.160 200 D HN 0.314 nan 8.370 nan 0.000 0.589 201 Q N -1.232 118.614 119.800 0.077 0.000 2.436 201 Q HA -0.056 4.283 4.340 -0.000 0.000 0.209 201 Q C 1.258 177.332 176.000 0.122 0.000 0.965 201 Q CA 0.870 56.727 55.803 0.090 0.000 0.910 201 Q CB 0.010 28.788 28.738 0.066 0.000 0.980 201 Q HN 0.473 nan 8.270 nan 0.000 0.491 202 Q N -0.413 119.465 119.800 0.130 0.000 2.198 202 Q HA 0.049 4.388 4.340 -0.000 0.000 0.209 202 Q C 1.697 177.822 176.000 0.207 0.000 0.848 202 Q CA 0.118 56.012 55.803 0.152 0.000 0.974 202 Q CB 0.663 29.473 28.738 0.120 0.000 1.115 202 Q HN 0.325 nan 8.270 nan 0.000 0.494 203 S N -0.237 115.612 115.700 0.249 0.000 2.383 203 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 203 S C 1.726 176.626 174.600 0.501 0.000 1.030 203 S CA 1.703 60.113 58.200 0.350 0.000 1.002 203 S CB -0.435 62.936 63.200 0.285 0.000 0.829 203 S HN 0.584 nan 8.310 nan 0.000 0.467 204 H N 2.452 121.728 119.070 0.343 0.000 2.267 204 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 204 H C 1.880 177.294 175.328 0.143 0.000 1.080 204 H CA 2.156 58.286 56.048 0.138 0.000 1.278 204 H CB -0.710 29.068 29.762 0.028 0.000 1.365 204 H HN 0.390 nan 8.280 nan 0.000 0.489 205 L N -0.644 120.533 121.223 -0.076 0.000 1.989 205 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 205 L C 2.845 179.672 176.870 -0.072 0.000 1.071 205 L CA 1.663 56.408 54.840 -0.159 0.000 0.749 205 L CB -0.953 41.093 42.059 -0.020 0.000 0.890 205 L HN 0.363 nan 8.230 nan 0.000 0.431 206 S N -0.181 115.575 115.700 0.094 0.000 2.368 206 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 206 S C 2.016 176.745 174.600 0.216 0.000 1.030 206 S CA 1.252 59.568 58.200 0.192 0.000 0.999 206 S CB -0.425 62.990 63.200 0.359 0.000 0.844 206 S HN 0.383 nan 8.310 nan 0.000 0.459 207 F N 2.262 122.293 119.950 0.135 0.000 2.095 207 F HA -0.129 4.397 4.527 -0.000 0.000 0.298 207 F C 1.963 177.757 175.800 -0.010 0.000 1.104 207 F CA 2.169 60.256 58.000 0.145 0.000 1.232 207 F CB -0.502 38.620 39.000 0.204 0.000 0.987 207 F HN 0.216 nan 8.300 nan 0.000 0.475 208 D N 0.265 120.712 120.400 0.079 0.000 2.117 208 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 208 D C 2.175 178.336 176.300 -0.231 0.000 0.987 208 D CA 1.628 55.576 54.000 -0.086 0.000 0.829 208 D CB -0.325 40.358 40.800 -0.196 0.000 0.961 208 D HN 0.492 nan 8.370 nan 0.000 0.460 209 E N -0.785 119.185 120.200 -0.383 0.000 2.072 209 E HA -0.090 4.259 4.350 -0.000 0.000 0.190 209 E C 0.979 177.121 176.600 -0.764 0.000 0.982 209 E CA 0.626 56.615 56.400 -0.685 0.000 0.803 209 E CB -0.034 29.000 29.700 -1.110 0.000 0.755 209 E HN 0.287 nan 8.360 nan 0.000 0.453 210 F N 0.439 120.331 119.950 -0.096 0.000 2.639 210 F HA 0.209 4.736 4.527 -0.000 0.000 0.300 210 F C 1.399 177.084 175.800 -0.193 0.000 1.109 210 F CA -0.217 57.714 58.000 -0.114 0.000 1.335 210 F CB -0.254 38.700 39.000 -0.078 0.000 1.014 210 F HN -0.048 nan 8.300 nan 0.000 0.537 211 L N 0.404 121.512 121.223 -0.191 0.000 1.963 211 L HA -0.336 4.003 4.340 -0.000 0.000 0.220 211 L C 2.726 179.514 176.870 -0.137 0.000 1.076 211 L CA 1.805 56.474 54.840 -0.285 0.000 0.772 211 L CB -0.652 41.259 42.059 -0.246 0.000 0.892 211 L HN 0.305 nan 8.230 nan 0.000 0.435 212 A N -0.765 122.009 122.820 -0.077 0.000 1.851 212 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 212 A C 2.224 179.803 177.584 -0.009 0.000 1.195 212 A CA 2.172 54.187 52.037 -0.036 0.000 0.622 212 A CB -1.125 17.860 19.000 -0.024 0.000 0.831 212 A HN 0.266 nan 8.150 nan 0.000 0.444 213 V N 0.002 119.935 119.914 0.031 0.000 2.278 213 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 213 V C 3.058 179.160 176.094 0.012 0.000 1.062 213 V CA 2.394 64.721 62.300 0.045 0.000 1.038 213 V CB -1.466 30.424 31.823 0.112 0.000 0.646 213 V HN 0.676 nan 8.190 nan 0.000 0.447 214 A N -0.141 122.680 122.820 0.001 0.000 1.883 214 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 214 A C 2.455 180.031 177.584 -0.014 0.000 1.186 214 A CA 2.449 54.476 52.037 -0.017 0.000 0.624 214 A CB -0.967 18.002 19.000 -0.051 0.000 0.822 214 A HN 0.640 nan 8.150 nan 0.000 0.444 215 A N -0.363 122.443 122.820 -0.023 0.000 1.908 215 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 215 A C 2.193 179.775 177.584 -0.003 0.000 1.181 215 A CA 2.102 54.132 52.037 -0.011 0.000 0.627 215 A CB -0.469 18.520 19.000 -0.018 0.000 0.818 215 A HN 0.521 nan 8.150 nan 0.000 0.445 216 K N -0.936 119.461 120.400 -0.004 0.000 2.001 216 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 216 K C 2.168 178.768 176.600 0.000 0.000 1.048 216 K CA 1.546 57.831 56.287 -0.002 0.000 0.932 216 K CB -0.273 32.227 32.500 -0.001 0.000 0.715 216 K HN 0.413 nan 8.250 nan 0.000 0.437 217 Q N 0.747 120.546 119.800 -0.001 0.000 2.030 217 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 217 Q C 2.263 178.266 176.000 0.004 0.000 0.986 217 Q CA 2.166 57.968 55.803 -0.001 0.000 0.843 217 Q CB -0.705 28.029 28.738 -0.007 0.000 0.904 217 Q HN 0.525 nan 8.270 nan 0.000 0.420 218 S N 0.032 115.736 115.700 0.008 0.000 2.383 218 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 218 S C 2.221 176.830 174.600 0.016 0.000 1.030 218 S CA 1.446 59.655 58.200 0.015 0.000 1.002 218 S CB -0.317 62.897 63.200 0.023 0.000 0.829 218 S HN 0.172 nan 8.310 nan 0.000 0.467 219 S N 2.115 117.823 115.700 0.012 0.000 2.368 219 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 219 S C 1.824 176.431 174.600 0.010 0.000 1.029 219 S CA 1.251 59.458 58.200 0.012 0.000 0.988 219 S CB -0.582 62.622 63.200 0.006 0.000 0.838 219 S HN 0.451 nan 8.310 nan 0.000 0.462 220 L N 0.762 121.989 121.223 0.007 0.000 2.012 220 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 220 L C 2.698 179.573 176.870 0.009 0.000 1.073 220 L CA 0.961 55.805 54.840 0.007 0.000 0.748 220 L CB -0.487 41.574 42.059 0.004 0.000 0.891 220 L HN 0.315 nan 8.230 nan 0.000 0.431 221 M N -0.456 119.150 119.600 0.009 0.000 2.080 221 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 221 M C 2.383 178.691 176.300 0.014 0.000 1.068 221 M CA 1.718 57.024 55.300 0.011 0.000 1.109 221 M CB -0.889 31.718 32.600 0.012 0.000 1.342 221 M HN 0.082 nan 8.290 nan 0.000 0.405 222 V N 0.017 119.942 119.914 0.017 0.000 2.332 222 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 222 V C 2.169 178.274 176.094 0.017 0.000 1.055 222 V CA 1.810 64.122 62.300 0.019 0.000 1.038 222 V CB -0.793 31.044 31.823 0.024 0.000 0.651 222 V HN 0.490 nan 8.190 nan 0.000 0.450 223 E N 0.133 120.343 120.200 0.017 0.000 2.051 223 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 223 E C 2.426 179.038 176.600 0.021 0.000 0.991 223 E CA 1.629 58.040 56.400 0.019 0.000 0.799 223 E CB -0.231 29.479 29.700 0.016 0.000 0.748 223 E HN 0.543 nan 8.360 nan 0.000 0.449 224 S N 1.065 116.775 115.700 0.017 0.000 2.356 224 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 224 S C 1.952 176.561 174.600 0.016 0.000 1.032 224 S CA 0.867 59.078 58.200 0.018 0.000 1.005 224 S CB -0.269 62.939 63.200 0.013 0.000 0.867 224 S HN 0.149 nan 8.310 nan 0.000 0.449 225 L N 2.058 123.288 121.223 0.011 0.000 2.017 225 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 225 L C 2.206 179.076 176.870 -0.001 0.000 1.073 225 L CA 1.528 56.371 54.840 0.005 0.000 0.745 225 L CB -0.779 41.283 42.059 0.005 0.000 0.894 225 L HN 0.119 nan 8.230 nan 0.000 0.432 226 V N -0.354 119.561 119.914 0.002 0.000 2.255 226 V HA -0.360 3.759 4.120 -0.000 0.000 0.247 226 V C 2.666 178.745 176.094 -0.024 0.000 1.051 226 V CA 2.050 64.344 62.300 -0.010 0.000 1.018 226 V CB -0.694 31.131 31.823 0.004 0.000 0.641 226 V HN 0.603 nan 8.190 nan 0.000 0.445 227 Q N 0.483 120.290 119.800 0.013 0.000 2.096 227 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 227 Q C 2.218 178.235 176.000 0.029 0.000 0.982 227 Q CA 2.307 58.142 55.803 0.054 0.000 0.850 227 Q CB -0.417 28.371 28.738 0.082 0.000 0.901 227 Q HN 0.619 nan 8.270 nan 0.000 0.422 228 K N -0.641 119.768 120.400 0.014 0.000 2.097 228 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 228 K C 1.946 178.533 176.600 -0.022 0.000 1.050 228 K CA 1.076 57.368 56.287 0.009 0.000 0.938 228 K CB -0.126 32.379 32.500 0.007 0.000 0.718 228 K HN 0.285 nan 8.250 nan 0.000 0.442 229 L N 0.056 121.252 121.223 -0.044 0.000 2.141 229 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 229 L C 2.373 179.175 176.870 -0.113 0.000 1.094 229 L CA 1.176 55.980 54.840 -0.060 0.000 0.763 229 L CB -0.279 41.750 42.059 -0.051 0.000 0.908 229 L HN 0.285 nan 8.230 nan 0.000 0.437 230 A N -2.018 120.674 122.820 -0.214 0.000 2.115 230 A HA -0.004 4.316 4.320 -0.000 0.000 0.211 230 A C 1.361 178.607 177.584 -0.563 0.000 1.169 230 A CA 0.444 52.221 52.037 -0.435 0.000 0.787 230 A CB -0.050 18.568 19.000 -0.637 0.000 0.858 230 A HN 0.437 nan 8.150 nan 0.000 0.474 231 H N -1.027 118.045 119.070 0.004 0.000 2.885 231 H HA 0.374 4.930 4.556 -0.000 0.000 0.254 231 H C 1.009 176.338 175.328 0.002 0.000 1.185 231 H CA 0.137 56.187 56.048 0.003 0.000 1.029 231 H CB -0.090 29.674 29.762 0.003 0.000 1.743 231 H HN 0.627 nan 8.280 nan 0.000 0.632 232 G N 0.000 108.839 108.800 0.066 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.127 45.100 0.046 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925