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 1pe7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 1 I CB 0.000 37.799 38.000 -0.335 0.000 1.214 2 T N 3.918 118.450 114.554 -0.036 0.000 2.771 2 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 2 T C 0.181 174.876 174.700 -0.007 0.000 0.982 2 T CA -0.178 61.919 62.100 -0.004 0.000 0.978 2 T CB 1.807 70.672 68.868 -0.005 0.000 0.930 2 T HN 0.994 nan 8.240 nan 0.000 0.447 3 G N 1.866 110.678 108.800 0.020 0.000 2.435 3 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 3 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 3 G C -1.199 173.744 174.900 0.073 0.000 1.240 3 G CA -0.602 44.514 45.100 0.027 0.000 0.872 3 G HN 0.562 nan 8.290 nan 0.000 0.480 4 T N 1.438 116.068 114.554 0.126 0.000 2.795 4 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 4 T C 0.307 175.108 174.700 0.167 0.000 0.980 4 T CA -0.068 62.122 62.100 0.150 0.000 1.012 4 T CB 1.276 70.269 68.868 0.207 0.000 0.936 4 T HN 0.497 nan 8.240 nan 0.000 0.457 5 S N 2.546 118.316 115.700 0.116 0.000 2.549 5 S HA 0.465 4.935 4.470 -0.000 0.000 0.283 5 S C 0.541 175.217 174.600 0.126 0.000 1.320 5 S CA -0.321 57.944 58.200 0.109 0.000 1.058 5 S CB 0.837 64.074 63.200 0.062 0.000 0.882 5 S HN 0.803 nan 8.310 nan 0.000 0.498 6 T N 1.527 116.168 114.554 0.146 0.000 2.647 6 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 6 T C -1.714 173.051 174.700 0.107 0.000 1.126 6 T CA -0.505 61.676 62.100 0.135 0.000 1.040 6 T CB 0.988 69.967 68.868 0.186 0.000 1.472 6 T HN 0.303 nan 8.240 nan 0.000 0.500 7 V N 1.353 121.313 119.914 0.077 0.000 2.638 7 V HA 0.798 4.918 4.120 -0.000 0.000 0.306 7 V C 0.699 176.813 176.094 0.033 0.000 1.052 7 V CA -0.335 61.996 62.300 0.052 0.000 0.885 7 V CB 1.321 33.165 31.823 0.034 0.000 0.999 7 V HN 1.099 nan 8.190 nan 0.000 0.424 8 G N 1.931 110.755 108.800 0.039 0.000 2.932 8 G HA2 0.767 4.727 3.960 -0.000 0.000 0.283 8 G HA3 0.767 4.727 3.960 -0.000 0.000 0.283 8 G C -1.379 173.533 174.900 0.020 0.000 1.336 8 G CA -0.762 44.368 45.100 0.050 0.000 1.056 8 G HN 0.793 nan 8.290 nan 0.000 0.522 9 V N -1.057 118.871 119.914 0.023 0.000 2.925 9 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 9 V C 0.129 176.030 176.094 -0.321 0.000 1.104 9 V CA 0.576 62.830 62.300 -0.076 0.000 0.954 9 V CB 1.784 33.626 31.823 0.031 0.000 1.022 9 V HN 1.644 nan 8.190 nan 0.000 0.427 10 G N 4.238 112.734 108.800 -0.506 0.000 2.634 10 G HA2 0.625 4.585 3.960 -0.000 0.000 0.309 10 G HA3 0.625 4.585 3.960 -0.000 0.000 0.309 10 G C -1.765 172.783 174.900 -0.587 0.000 1.299 10 G CA -0.917 43.638 45.100 -0.907 0.000 0.798 10 G HN 0.809 nan 8.290 nan 0.000 0.490 11 R N -0.659 119.599 120.500 -0.404 0.000 2.621 11 R HA 0.604 4.944 4.340 -0.000 0.000 0.292 11 R C 0.384 176.598 176.300 -0.143 0.000 0.969 11 R CA -0.264 55.763 56.100 -0.121 0.000 0.887 11 R CB 1.800 32.173 30.300 0.122 0.000 1.180 11 R HN 0.836 nan 8.270 nan 0.000 0.450 12 G N 0.721 109.430 108.800 -0.152 0.000 2.543 12 G HA2 0.184 4.144 3.960 -0.000 0.000 0.290 12 G HA3 0.184 4.144 3.960 -0.000 0.000 0.290 12 G C 0.903 175.761 174.900 -0.069 0.000 1.310 12 G CA -0.611 44.392 45.100 -0.161 0.000 1.025 12 G HN 0.404 nan 8.290 nan 0.000 0.502 13 V N 0.033 119.915 119.914 -0.055 0.000 2.324 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 13 V C 2.587 178.695 176.094 0.023 0.000 1.060 13 V CA 1.453 63.752 62.300 -0.001 0.000 1.042 13 V CB -0.567 31.265 31.823 0.015 0.000 0.650 13 V HN 0.475 nan 8.190 nan 0.000 0.450 14 L N 0.069 121.303 121.223 0.019 0.000 2.599 14 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 14 L C 1.721 178.601 176.870 0.016 0.000 1.141 14 L CA 0.830 55.685 54.840 0.024 0.000 0.877 14 L CB -0.586 41.490 42.059 0.029 0.000 1.009 14 L HN 0.596 nan 8.230 nan 0.000 0.447 15 G N 0.558 109.366 108.800 0.013 0.000 2.159 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 15 G C -0.067 174.843 174.900 0.017 0.000 0.977 15 G CA 0.289 45.405 45.100 0.026 0.000 0.652 15 G HN 0.529 nan 8.290 nan 0.000 0.531 16 D N 0.065 120.456 120.400 -0.016 0.000 2.255 16 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 16 D C 0.238 176.502 176.300 -0.059 0.000 1.078 16 D CA -0.475 53.505 54.000 -0.034 0.000 0.896 16 D CB 1.158 41.922 40.800 -0.059 0.000 1.194 16 D HN 0.418 nan 8.370 nan 0.000 0.429 17 Q N 0.800 120.583 119.800 -0.028 0.000 2.261 17 Q HA 0.284 4.624 4.340 -0.000 0.000 0.252 17 Q C -0.534 175.389 176.000 -0.129 0.000 0.915 17 Q CA -0.623 55.169 55.803 -0.019 0.000 0.915 17 Q CB 0.767 29.559 28.738 0.091 0.000 1.204 17 Q HN 0.538 nan 8.270 nan 0.000 0.421 18 K N 2.098 122.373 120.400 -0.208 0.000 2.533 18 K HA 0.458 4.778 4.320 -0.000 0.000 0.272 18 K C -1.222 175.268 176.600 -0.183 0.000 0.985 18 K CA -0.993 55.124 56.287 -0.282 0.000 0.876 18 K CB 1.003 33.100 32.500 -0.670 0.000 1.452 18 K HN 0.455 nan 8.250 nan 0.000 0.439 19 N N 1.300 119.954 118.700 -0.077 0.000 2.487 19 N HA 0.519 5.259 4.740 -0.000 0.000 0.292 19 N C -0.165 175.372 175.510 0.045 0.000 1.108 19 N CA -0.501 52.541 53.050 -0.012 0.000 0.956 19 N CB 1.200 39.708 38.487 0.034 0.000 1.176 19 N HN 0.589 nan 8.380 nan 0.000 0.484 20 I N -1.665 118.906 120.570 0.001 0.000 2.828 20 I HA 0.495 4.665 4.170 -0.000 0.000 0.302 20 I C -0.676 175.461 176.117 0.032 0.000 1.101 20 I CA -1.073 60.251 61.300 0.040 0.000 1.031 20 I CB 2.046 40.014 38.000 -0.054 0.000 1.231 20 I HN 0.047 nan 8.210 nan 0.000 0.427 21 N N 3.531 122.273 118.700 0.069 0.000 2.430 21 N HA 0.364 5.104 4.740 -0.000 0.000 0.265 21 N C -0.241 175.341 175.510 0.120 0.000 1.100 21 N CA 0.055 53.146 53.050 0.068 0.000 0.961 21 N CB 1.610 40.102 38.487 0.009 0.000 1.075 21 N HN 0.852 nan 8.380 nan 0.000 0.478 22 T N -1.518 113.102 114.554 0.110 0.000 2.888 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 22 T C -0.158 174.670 174.700 0.213 0.000 1.063 22 T CA -0.711 61.482 62.100 0.155 0.000 1.010 22 T CB 1.675 70.685 68.868 0.237 0.000 1.214 22 T HN 0.166 nan 8.240 nan 0.000 0.533 23 T N 1.563 116.286 114.554 0.281 0.000 2.848 23 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 23 T C -1.840 173.082 174.700 0.369 0.000 0.995 23 T CA -0.453 61.810 62.100 0.272 0.000 0.970 23 T CB 0.874 69.853 68.868 0.185 0.000 0.976 23 T HN 0.628 nan 8.240 nan 0.000 0.441 24 Y N 2.190 122.573 120.300 0.138 0.000 2.328 24 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 24 Y C -0.039 175.859 175.900 -0.003 0.000 1.008 24 Y CA -0.887 57.191 58.100 -0.037 0.000 1.129 24 Y CB 1.404 39.794 38.460 -0.117 0.000 1.185 24 Y HN 0.574 nan 8.280 nan 0.000 0.476 25 S N 4.738 120.067 115.700 -0.619 0.000 2.548 25 S HA 0.386 4.856 4.470 -0.000 0.000 0.168 25 S C -0.020 174.297 174.600 -0.473 0.000 1.068 25 S CA 0.338 58.231 58.200 -0.510 0.000 1.129 25 S CB -0.452 62.687 63.200 -0.102 0.000 1.435 25 S HN 1.049 nan 8.310 nan 0.000 0.410 26 T N 1.701 115.737 114.554 -0.864 0.000 13.332 26 T HA -0.247 4.103 4.350 -0.000 0.000 0.417 26 T C -0.025 174.376 174.700 -0.499 0.000 1.456 26 T CA 1.781 63.591 62.100 -0.483 0.000 2.379 26 T CB -1.445 67.296 68.868 -0.211 0.000 2.783 26 T HN 0.630 nan 8.240 nan 0.000 0.576 27 Y N -0.160 119.948 120.300 -0.319 0.000 2.596 27 Y HA 0.638 5.188 4.550 -0.000 0.000 0.326 27 Y C -0.103 175.531 175.900 -0.443 0.000 1.167 27 Y CA -1.082 56.809 58.100 -0.349 0.000 1.246 27 Y CB 0.805 38.931 38.460 -0.555 0.000 1.347 27 Y HN 0.270 nan 8.280 nan 0.000 0.515 28 Y N 0.481 120.846 120.300 0.109 0.000 2.328 28 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 28 Y C -0.983 174.922 175.900 0.009 0.000 1.008 28 Y CA -0.666 57.554 58.100 0.199 0.000 1.129 28 Y CB 0.456 39.072 38.460 0.260 0.000 1.185 28 Y HN 0.371 nan 8.280 nan 0.000 0.476 29 Y N 1.927 122.441 120.300 0.356 0.000 2.528 29 Y HA 0.426 4.975 4.550 -0.000 0.000 0.335 29 Y C -0.130 175.838 175.900 0.113 0.000 1.093 29 Y CA -1.212 57.036 58.100 0.246 0.000 1.134 29 Y CB 1.208 39.745 38.460 0.129 0.000 1.253 29 Y HN 0.378 nan 8.280 nan 0.000 0.478 30 L N 3.070 124.378 121.223 0.141 0.000 2.384 30 L HA 0.227 4.567 4.340 -0.000 0.000 0.258 30 L C -0.413 176.327 176.870 -0.216 0.000 1.266 30 L CA 0.232 54.837 54.840 -0.391 0.000 1.162 30 L CB -0.296 41.360 42.059 -0.672 0.000 1.375 30 L HN 0.548 nan 8.230 nan 0.000 0.420 31 Q N 1.935 121.704 119.800 -0.051 0.000 2.275 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.266 31 Q C -1.412 174.542 176.000 -0.076 0.000 1.002 31 Q CA -0.714 55.012 55.803 -0.129 0.000 0.761 31 Q CB 2.204 30.892 28.738 -0.084 0.000 1.255 31 Q HN 0.281 nan 8.270 nan 0.000 0.446 32 D N 3.121 123.438 120.400 -0.138 0.000 2.396 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.225 32 D C -0.295 175.864 176.300 -0.236 0.000 1.121 32 D CA -0.203 53.712 54.000 -0.142 0.000 0.853 32 D CB 0.871 41.523 40.800 -0.247 0.000 1.043 32 D HN 0.665 nan 8.370 nan 0.000 0.500 33 N N 1.154 119.772 118.700 -0.137 0.000 2.398 33 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 33 N C 1.345 176.790 175.510 -0.109 0.000 1.122 33 N CA 0.424 53.404 53.050 -0.117 0.000 0.866 33 N CB 0.476 38.935 38.487 -0.046 0.000 0.970 33 N HN 0.449 nan 8.380 nan 0.000 0.462 34 T N -2.059 112.418 114.554 -0.129 0.000 3.113 34 T HA 0.150 4.500 4.350 -0.000 0.000 0.256 34 T C 0.658 175.250 174.700 -0.180 0.000 1.131 34 T CA 0.093 62.123 62.100 -0.115 0.000 1.074 34 T CB 0.119 68.934 68.868 -0.089 0.000 0.944 34 T HN -0.015 nan 8.240 nan 0.000 0.516 35 R N 0.923 121.238 120.500 -0.307 0.000 2.388 35 R HA 0.565 4.905 4.340 -0.000 0.000 0.314 35 R C 1.164 177.162 176.300 -0.502 0.000 0.959 35 R CA -0.101 55.648 56.100 -0.586 0.000 0.851 35 R CB 1.353 31.018 30.300 -1.057 0.000 1.168 35 R HN 0.343 nan 8.270 nan 0.000 0.472 36 G N 2.673 111.337 108.800 -0.226 0.000 2.627 36 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.312 36 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.312 36 G C 0.124 175.005 174.900 -0.031 0.000 1.299 36 G CA 0.450 45.538 45.100 -0.021 0.000 0.989 36 G HN 0.651 nan 8.290 nan 0.000 0.547 37 D N 2.905 123.317 120.400 0.020 0.000 2.324 37 D HA 0.435 5.075 4.640 -0.000 0.000 0.235 37 D C 1.267 177.653 176.300 0.143 0.000 1.095 37 D CA 1.908 55.954 54.000 0.076 0.000 0.871 37 D CB -0.391 40.467 40.800 0.096 0.000 0.906 37 D HN 1.649 nan 8.370 nan 0.000 0.522 38 G N 0.267 109.063 108.800 -0.006 0.000 2.587 38 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 38 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 38 G C -0.909 173.866 174.900 -0.208 0.000 1.236 38 G CA -0.978 44.002 45.100 -0.199 0.000 0.820 38 G HN 0.125 nan 8.290 nan 0.000 0.645 39 I N 0.458 120.756 120.570 -0.454 0.000 2.406 39 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 39 I C -0.649 175.243 176.117 -0.376 0.000 0.999 39 I CA -0.669 60.489 61.300 -0.237 0.000 1.124 39 I CB 1.602 39.417 38.000 -0.308 0.000 1.289 39 I HN 0.337 nan 8.210 nan 0.000 0.441 40 F N 3.110 123.171 119.950 0.185 0.000 2.529 40 F HA 0.495 5.022 4.527 -0.000 0.000 0.320 40 F C 0.189 176.108 175.800 0.199 0.000 1.118 40 F CA -0.594 57.502 58.000 0.160 0.000 0.915 40 F CB 2.279 41.387 39.000 0.180 0.000 1.161 40 F HN 0.214 nan 8.300 nan 0.000 0.445 41 T N 2.595 117.265 114.554 0.192 0.000 2.841 41 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 41 T C -1.340 173.422 174.700 0.104 0.000 1.000 41 T CA -0.668 61.567 62.100 0.225 0.000 0.977 41 T CB 0.904 69.837 68.868 0.110 0.000 0.979 41 T HN 0.255 nan 8.240 nan 0.000 0.446 42 Y N 0.680 121.170 120.300 0.318 0.000 2.562 42 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 42 Y C 0.053 176.199 175.900 0.410 0.000 1.025 42 Y CA -1.433 56.871 58.100 0.340 0.000 1.082 42 Y CB 1.250 39.836 38.460 0.211 0.000 1.264 42 Y HN 0.474 nan 8.280 nan 0.000 0.478 43 D N 0.770 121.477 120.400 0.511 0.000 2.317 43 D HA 0.435 5.075 4.640 -0.000 0.000 0.234 43 D C 0.152 176.611 176.300 0.265 0.000 1.112 43 D CA -0.135 54.098 54.000 0.389 0.000 0.840 43 D CB 1.682 42.466 40.800 -0.026 0.000 1.078 43 D HN 0.679 nan 8.370 nan 0.000 0.486 44 A N 4.027 127.007 122.820 0.267 0.000 2.251 44 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 44 A C 0.824 178.472 177.584 0.107 0.000 1.187 44 A CA -0.021 52.129 52.037 0.189 0.000 0.823 44 A CB -0.420 18.725 19.000 0.242 0.000 0.846 44 A HN 0.745 nan 8.150 nan 0.000 0.486 45 K N -1.642 118.791 120.400 0.056 0.000 3.071 45 K HA -0.292 4.028 4.320 -0.000 0.000 0.262 45 K C -0.498 176.054 176.600 -0.080 0.000 0.977 45 K CA 0.742 56.950 56.287 -0.132 0.000 0.721 45 K CB -2.249 30.214 32.500 -0.063 0.000 1.293 45 K HN 0.589 nan 8.250 nan 0.000 0.475 46 Y N -3.335 117.047 120.300 0.137 0.000 4.798 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.237 46 Y C 0.711 176.585 175.900 -0.043 0.000 1.017 46 Y CA 1.283 59.419 58.100 0.060 0.000 2.010 46 Y CB -2.018 36.476 38.460 0.057 0.000 1.582 46 Y HN 0.371 nan 8.280 nan 0.000 0.621 47 R N -0.441 120.096 120.500 0.063 0.000 2.705 47 R HA 0.645 4.985 4.340 -0.000 0.000 0.246 47 R C 1.337 177.510 176.300 -0.212 0.000 1.142 47 R CA 0.193 56.267 56.100 -0.044 0.000 1.114 47 R CB 0.639 30.939 30.300 0.001 0.000 1.256 47 R HN 0.202 nan 8.270 nan 0.000 0.536 48 T N -3.507 110.925 114.554 -0.203 0.000 3.044 48 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 48 T C 0.552 175.283 174.700 0.051 0.000 1.019 48 T CA -0.409 61.554 62.100 -0.229 0.000 0.921 48 T CB -0.050 68.679 68.868 -0.230 0.000 1.053 48 T HN 0.654 nan 8.240 nan 0.000 0.533 49 T N 1.663 116.232 114.554 0.025 0.000 2.832 49 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 49 T C -0.239 174.492 174.700 0.051 0.000 0.968 49 T CA -0.757 61.365 62.100 0.037 0.000 1.107 49 T CB 0.979 69.853 68.868 0.011 0.000 0.916 49 T HN 0.276 nan 8.240 nan 0.000 0.517 50 L N 4.083 125.318 121.223 0.020 0.000 2.341 50 L HA 0.461 4.801 4.340 -0.000 0.000 0.267 50 L C -1.049 175.752 176.870 -0.114 0.000 1.009 50 L CA -2.287 52.531 54.840 -0.037 0.000 0.819 50 L CB 2.346 44.368 42.059 -0.061 0.000 1.323 50 L HN 0.542 nan 8.230 nan 0.000 0.425 51 P HA 0.188 nan 4.420 nan 0.000 0.240 51 P C 0.533 177.759 177.300 -0.124 0.000 1.190 51 P CA 0.625 63.533 63.100 -0.320 0.000 0.781 51 P CB 0.823 31.989 31.700 -0.889 0.000 0.931 52 G N 0.580 109.366 108.800 -0.023 0.000 2.445 52 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.212 52 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.212 52 G C -0.743 174.291 174.900 0.223 0.000 1.217 52 G CA -0.168 44.997 45.100 0.109 0.000 1.002 52 G HN 0.555 nan 8.290 nan 0.000 0.574 53 S N -0.503 115.362 115.700 0.274 0.000 2.472 53 S HA 0.680 5.150 4.470 -0.000 0.000 0.303 53 S C -0.170 174.602 174.600 0.287 0.000 1.099 53 S CA -0.242 58.114 58.200 0.258 0.000 1.077 53 S CB 2.052 65.301 63.200 0.082 0.000 1.031 53 S HN 1.856 nan 8.310 nan 0.000 0.487 54 L N 3.990 125.310 121.223 0.162 0.000 2.540 54 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 54 L C 0.114 177.069 176.870 0.140 0.000 1.212 54 L CA -0.055 54.690 54.840 -0.158 0.000 0.893 54 L CB -0.034 41.937 42.059 -0.147 0.000 1.138 54 L HN 0.872 nan 8.230 nan 0.000 0.491 55 W N 6.938 128.227 121.300 -0.018 0.000 2.397 55 W HA 0.399 5.059 4.660 0.001 0.000 0.327 55 W C -0.506 176.070 176.519 0.094 0.000 1.421 55 W CA -0.174 57.208 57.345 0.062 0.000 1.288 55 W CB 0.521 29.993 29.460 0.019 0.000 1.312 55 W HN 0.748 nan 8.180 nan 0.000 0.559 56 A N 5.139 127.903 122.820 -0.092 0.000 2.350 56 A HA 0.503 4.823 4.320 -0.000 0.000 0.324 56 A C -1.486 176.008 177.584 -0.150 0.000 1.118 56 A CA -0.571 51.256 52.037 -0.350 0.000 0.783 56 A CB 1.697 20.235 19.000 -0.771 0.000 1.236 56 A HN 0.612 nan 8.150 nan 0.000 0.457 57 D N 0.662 121.100 120.400 0.064 0.000 2.819 57 D HA 0.597 5.237 4.640 -0.000 0.000 0.232 57 D C 0.694 177.166 176.300 0.286 0.000 1.160 57 D CA 0.161 54.229 54.000 0.113 0.000 0.858 57 D CB 1.974 42.697 40.800 -0.128 0.000 1.610 57 D HN 0.488 nan 8.370 nan 0.000 0.481 58 A N 2.392 125.349 122.820 0.227 0.000 1.968 58 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 58 A C 1.038 178.769 177.584 0.245 0.000 1.169 58 A CA 1.542 53.723 52.037 0.240 0.000 0.638 58 A CB -0.102 18.978 19.000 0.133 0.000 0.812 58 A HN 0.673 nan 8.150 nan 0.000 0.446 59 D N -4.063 116.367 120.400 0.051 0.000 2.540 59 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 59 D C 0.284 176.291 176.300 -0.489 0.000 1.250 59 D CA 0.043 53.993 54.000 -0.084 0.000 0.817 59 D CB -0.666 40.087 40.800 -0.078 0.000 1.060 59 D HN 0.110 nan 8.370 nan 0.000 0.508 60 N N 0.230 118.547 118.700 -0.639 0.000 2.878 60 N HA -0.180 4.560 4.740 -0.000 0.000 0.247 60 N C -1.141 174.136 175.510 -0.389 0.000 1.021 60 N CA 0.851 53.490 53.050 -0.686 0.000 0.873 60 N CB -0.818 36.909 38.487 -1.266 0.000 1.128 60 N HN 0.503 nan 8.380 nan 0.000 0.571 61 Q N -0.393 119.106 119.800 -0.501 0.000 2.330 61 Q HA 0.388 4.728 4.340 -0.000 0.000 0.269 61 Q C -0.768 174.953 176.000 -0.465 0.000 1.022 61 Q CA -0.384 55.277 55.803 -0.238 0.000 0.796 61 Q CB 0.926 29.693 28.738 0.048 0.000 1.271 61 Q HN 0.232 nan 8.270 nan 0.000 0.450 62 F N 1.834 121.566 119.950 -0.363 0.000 2.471 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.318 62 F C 0.133 175.686 175.800 -0.411 0.000 1.308 62 F CA -0.338 57.487 58.000 -0.291 0.000 1.162 62 F CB 0.240 39.053 39.000 -0.312 0.000 1.383 62 F HN 0.518 nan 8.300 nan 0.000 0.552 63 F N 0.490 120.500 119.950 0.100 0.000 2.695 63 F HA 0.408 4.935 4.527 -0.000 0.000 0.303 63 F C 1.521 177.376 175.800 0.091 0.000 1.091 63 F CA -0.426 57.618 58.000 0.074 0.000 1.300 63 F CB -0.206 38.814 39.000 0.033 0.000 1.071 63 F HN 0.194 nan 8.300 nan 0.000 0.578 64 A N 0.339 123.309 122.820 0.251 0.000 2.425 64 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 64 A C 1.575 179.305 177.584 0.244 0.000 1.077 64 A CA 0.419 52.598 52.037 0.236 0.000 0.781 64 A CB 0.152 19.301 19.000 0.249 0.000 1.020 64 A HN 0.341 nan 8.150 nan 0.000 0.494 65 S N 0.604 116.442 115.700 0.231 0.000 2.428 65 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 65 S C 1.580 176.362 174.600 0.303 0.000 1.014 65 S CA 1.481 59.816 58.200 0.224 0.000 0.957 65 S CB -0.633 62.675 63.200 0.181 0.000 0.784 65 S HN 0.822 nan 8.310 nan 0.000 0.499 66 Y N 2.681 123.127 120.300 0.244 0.000 2.421 66 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 66 Y C 1.276 177.485 175.900 0.516 0.000 1.136 66 Y CA 1.412 59.725 58.100 0.354 0.000 1.255 66 Y CB -0.323 38.283 38.460 0.244 0.000 0.991 66 Y HN 0.220 nan 8.280 nan 0.000 0.552 67 D N -0.256 120.408 120.400 0.439 0.000 2.234 67 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 67 D C 2.281 178.520 176.300 -0.102 0.000 0.962 67 D CA 0.983 55.128 54.000 0.242 0.000 0.855 67 D CB -0.422 40.549 40.800 0.285 0.000 0.951 67 D HN 0.439 nan 8.370 nan 0.000 0.500 68 A N 1.963 124.770 122.820 -0.023 0.000 1.884 68 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 68 A C -0.214 177.240 177.584 -0.218 0.000 1.197 68 A CA 1.653 53.627 52.037 -0.104 0.000 0.637 68 A CB -1.601 17.390 19.000 -0.014 0.000 0.827 68 A HN 0.208 nan 8.150 nan 0.000 0.450 69 P HA -0.047 nan 4.420 nan 0.000 0.218 69 P C 1.581 178.630 177.300 -0.419 0.000 1.149 69 P CA 1.772 64.684 63.100 -0.312 0.000 0.817 69 P CB -0.133 31.345 31.700 -0.370 0.000 0.785 70 A N -0.506 121.958 122.820 -0.592 0.000 1.897 70 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 70 A C 2.327 179.559 177.584 -0.587 0.000 1.181 70 A CA 1.404 53.001 52.037 -0.733 0.000 0.620 70 A CB -1.635 16.434 19.000 -1.552 0.000 0.821 70 A HN 0.000 nan 8.150 nan 0.000 0.443 71 V N 0.813 120.383 119.914 -0.573 0.000 2.252 71 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 71 V C 2.219 178.095 176.094 -0.363 0.000 1.056 71 V CA 2.491 64.502 62.300 -0.482 0.000 1.022 71 V CB -0.773 30.797 31.823 -0.422 0.000 0.641 71 V HN 0.501 nan 8.190 nan 0.000 0.445 72 D N -0.030 120.148 120.400 -0.369 0.000 2.144 72 D HA -0.070 4.569 4.640 -0.000 0.000 0.200 72 D C 2.216 178.346 176.300 -0.284 0.000 0.978 72 D CA 1.529 55.280 54.000 -0.416 0.000 0.833 72 D CB -0.338 40.304 40.800 -0.265 0.000 0.961 72 D HN 0.430 nan 8.370 nan 0.000 0.470 73 A N 0.220 122.880 122.820 -0.268 0.000 1.902 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 73 A C 2.050 179.602 177.584 -0.053 0.000 1.181 73 A CA 1.871 53.776 52.037 -0.220 0.000 0.623 73 A CB -0.800 18.042 19.000 -0.264 0.000 0.818 73 A HN 0.282 nan 8.150 nan 0.000 0.443 74 H N -2.419 116.535 119.070 -0.194 0.000 2.299 74 H HA -0.144 4.412 4.556 0.000 0.000 0.302 74 H C 1.862 177.124 175.328 -0.110 0.000 1.078 74 H CA 2.164 58.118 56.048 -0.156 0.000 1.323 74 H CB -0.425 29.174 29.762 -0.272 0.000 1.381 74 H HN 0.560 nan 8.280 nan 0.000 0.498 75 Y N -0.475 119.668 120.300 -0.260 0.000 2.200 75 Y HA -0.274 4.275 4.550 -0.000 0.000 0.290 75 Y C 1.639 177.432 175.900 -0.178 0.000 1.137 75 Y CA 1.619 59.538 58.100 -0.301 0.000 1.163 75 Y CB -0.365 37.837 38.460 -0.431 0.000 0.988 75 Y HN 0.229 nan 8.280 nan 0.000 0.518 76 Y N -0.384 119.974 120.300 0.096 0.000 2.352 76 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 76 Y C 2.527 178.427 175.900 -0.000 0.000 1.136 76 Y CA 0.528 58.657 58.100 0.048 0.000 1.227 76 Y CB -1.227 37.273 38.460 0.067 0.000 0.991 76 Y HN 0.254 nan 8.280 nan 0.000 0.545 77 A N 0.014 122.911 122.820 0.128 0.000 1.930 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 77 A C 2.643 180.258 177.584 0.053 0.000 1.175 77 A CA 1.610 53.714 52.037 0.112 0.000 0.627 77 A CB -1.347 17.698 19.000 0.074 0.000 0.815 77 A HN 0.434 nan 8.150 nan 0.000 0.443 78 G N -0.407 108.323 108.800 -0.118 0.000 2.421 78 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 78 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 78 G C 1.506 176.393 174.900 -0.022 0.000 1.171 78 G CA 1.266 46.272 45.100 -0.158 0.000 0.775 78 G HN 0.309 nan 8.290 nan 0.000 0.543 79 V N 1.098 120.970 119.914 -0.070 0.000 2.343 79 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 79 V C 3.163 179.377 176.094 0.199 0.000 1.051 79 V CA 2.360 64.709 62.300 0.081 0.000 1.036 79 V CB -0.965 30.934 31.823 0.127 0.000 0.654 79 V HN 0.399 nan 8.190 nan 0.000 0.451 80 T N -0.874 113.793 114.554 0.188 0.000 2.746 80 T HA -0.238 4.111 4.350 -0.000 0.000 0.267 80 T C 1.742 176.618 174.700 0.293 0.000 1.039 80 T CA 2.030 64.258 62.100 0.213 0.000 1.142 80 T CB -0.406 68.599 68.868 0.228 0.000 0.866 80 T HN 0.600 nan 8.240 nan 0.000 0.444 81 Y N 2.462 122.853 120.300 0.151 0.000 2.165 81 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 81 Y C 1.961 177.913 175.900 0.088 0.000 1.155 81 Y CA 1.576 59.755 58.100 0.132 0.000 1.164 81 Y CB -0.417 38.071 38.460 0.047 0.000 0.978 81 Y HN 0.124 nan 8.280 nan 0.000 0.513 82 D N -0.781 119.782 120.400 0.273 0.000 2.117 82 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 82 D C 1.918 178.155 176.300 -0.105 0.000 0.987 82 D CA 1.728 55.816 54.000 0.146 0.000 0.829 82 D CB -0.907 40.041 40.800 0.246 0.000 0.961 82 D HN 0.546 nan 8.370 nan 0.000 0.460 83 Y N 0.437 120.518 120.300 -0.365 0.000 2.097 83 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 83 Y C 2.092 177.645 175.900 -0.577 0.000 1.152 83 Y CA 1.601 59.178 58.100 -0.871 0.000 1.136 83 Y CB -0.656 37.302 38.460 -0.837 0.000 0.975 83 Y HN -0.052 nan 8.280 nan 0.000 0.498 84 Y N 0.695 120.792 120.300 -0.338 0.000 2.224 84 Y HA -0.198 4.351 4.550 -0.000 0.000 0.289 84 Y C 2.679 178.301 175.900 -0.463 0.000 1.146 84 Y CA 2.058 59.924 58.100 -0.390 0.000 1.182 84 Y CB -0.447 37.875 38.460 -0.230 0.000 0.983 84 Y HN 0.152 nan 8.280 nan 0.000 0.524 85 K N -0.064 120.139 120.400 -0.329 0.000 2.031 85 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 85 K C 1.682 178.116 176.600 -0.276 0.000 1.049 85 K CA 1.421 57.518 56.287 -0.316 0.000 0.939 85 K CB -0.043 32.240 32.500 -0.363 0.000 0.717 85 K HN 0.185 nan 8.250 nan 0.000 0.438 86 N N 0.316 118.841 118.700 -0.292 0.000 2.216 86 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 86 N C 1.744 177.039 175.510 -0.357 0.000 1.017 86 N CA 1.114 54.022 53.050 -0.236 0.000 0.861 86 N CB 0.008 38.429 38.487 -0.109 0.000 0.986 86 N HN 0.035 nan 8.380 nan 0.000 0.428 87 V N 0.065 119.594 119.914 -0.641 0.000 2.599 87 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 87 V C 1.145 176.664 176.094 -0.958 0.000 1.046 87 V CA 1.089 62.866 62.300 -0.871 0.000 1.065 87 V CB -0.239 30.759 31.823 -1.375 0.000 0.703 87 V HN 0.366 nan 8.190 nan 0.000 0.464 88 H N -0.667 118.049 119.070 -0.590 0.000 2.893 88 H HA 0.287 4.843 4.556 -0.000 0.000 0.270 88 H C 0.822 175.911 175.328 -0.398 0.000 1.095 88 H CA 0.108 55.788 56.048 -0.614 0.000 1.186 88 H CB 0.068 29.110 29.762 -1.201 0.000 1.562 88 H HN 0.481 nan 8.280 nan 0.000 0.536 89 N N 1.423 119.986 118.700 -0.228 0.000 2.754 89 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 89 N C -0.228 175.217 175.510 -0.107 0.000 1.093 89 N CA 0.086 53.049 53.050 -0.144 0.000 0.699 89 N CB -0.300 38.131 38.487 -0.094 0.000 1.016 89 N HN 0.369 nan 8.380 nan 0.000 0.552 90 R N 1.144 121.568 120.500 -0.126 0.000 2.445 90 R HA 0.413 4.753 4.340 -0.000 0.000 0.308 90 R C -0.353 175.830 176.300 -0.195 0.000 0.961 90 R CA -0.595 55.449 56.100 -0.094 0.000 0.862 90 R CB 0.822 31.109 30.300 -0.021 0.000 1.144 90 R HN 0.161 nan 8.270 nan 0.000 0.447 91 L N 4.432 125.547 121.223 -0.181 0.000 2.282 91 L HA 0.232 4.572 4.340 -0.000 0.000 0.287 91 L C 0.502 177.246 176.870 -0.211 0.000 1.075 91 L CA -0.020 54.697 54.840 -0.206 0.000 0.839 91 L CB 0.825 42.828 42.059 -0.093 0.000 1.219 91 L HN 0.989 nan 8.230 nan 0.000 0.434 92 S N 1.975 117.509 115.700 -0.276 0.000 3.513 92 S HA -0.303 4.166 4.470 -0.000 0.000 0.636 92 S C 0.848 175.273 174.600 -0.292 0.000 2.452 92 S CA 1.170 59.281 58.200 -0.150 0.000 2.644 92 S CB -0.470 62.656 63.200 -0.124 0.000 0.331 92 S HN 0.730 nan 8.310 nan 0.000 1.787 93 Y N 1.085 121.225 120.300 -0.266 0.000 2.395 93 Y HA 0.206 4.756 4.550 -0.000 0.000 0.293 93 Y C 1.815 177.427 175.900 -0.479 0.000 1.123 93 Y CA 1.315 59.173 58.100 -0.404 0.000 1.227 93 Y CB -0.540 37.678 38.460 -0.403 0.000 1.012 93 Y HN 0.600 nan 8.280 nan 0.000 0.552 94 D N -0.608 119.290 120.400 -0.836 0.000 2.349 94 D HA 0.153 4.793 4.640 -0.000 0.000 0.214 94 D C 1.815 177.902 176.300 -0.356 0.000 1.063 94 D CA 0.517 54.054 54.000 -0.771 0.000 0.847 94 D CB -0.069 40.123 40.800 -1.013 0.000 0.933 94 D HN 0.523 nan 8.370 nan 0.000 0.513 95 G N 1.025 109.642 108.800 -0.305 0.000 2.179 95 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 95 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 95 G C 0.606 175.417 174.900 -0.149 0.000 0.977 95 G CA 0.326 45.320 45.100 -0.178 0.000 0.641 95 G HN 0.507 nan 8.290 nan 0.000 0.533 96 N N 0.598 119.184 118.700 -0.191 0.000 2.365 96 N HA 0.174 4.914 4.740 -0.000 0.000 0.257 96 N C 0.585 176.020 175.510 -0.125 0.000 1.287 96 N CA 0.300 53.272 53.050 -0.129 0.000 0.882 96 N CB -0.621 37.803 38.487 -0.106 0.000 1.250 96 N HN 0.456 nan 8.380 nan 0.000 0.507 97 N N -0.500 118.121 118.700 -0.131 0.000 2.747 97 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 97 N C -0.565 174.886 175.510 -0.098 0.000 1.107 97 N CA 0.369 53.388 53.050 -0.052 0.000 0.707 97 N CB -0.795 37.705 38.487 0.021 0.000 1.054 97 N HN 0.383 nan 8.380 nan 0.000 0.555 98 A N 0.350 123.002 122.820 -0.281 0.000 2.561 98 A HA 0.485 4.805 4.320 -0.000 0.000 0.234 98 A C 1.009 178.552 177.584 -0.068 0.000 1.055 98 A CA 0.534 52.409 52.037 -0.270 0.000 0.756 98 A CB 0.295 18.904 19.000 -0.651 0.000 0.986 98 A HN 0.515 nan 8.150 nan 0.000 0.505 99 A N 2.021 124.912 122.820 0.118 0.000 2.498 99 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 99 A C 0.103 177.941 177.584 0.424 0.000 1.068 99 A CA 0.047 52.270 52.037 0.310 0.000 0.766 99 A CB -0.164 19.033 19.000 0.329 0.000 1.003 99 A HN 0.734 nan 8.150 nan 0.000 0.497 100 I N 2.491 123.336 120.570 0.458 0.000 2.339 100 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 100 I C 0.396 176.803 176.117 0.484 0.000 0.994 100 I CA -0.084 61.509 61.300 0.488 0.000 1.191 100 I CB 1.202 39.423 38.000 0.368 0.000 1.343 100 I HN 0.697 nan 8.210 nan 0.000 0.458 101 R N 4.127 124.891 120.500 0.438 0.000 2.740 101 R HA 0.742 5.082 4.340 -0.000 0.000 0.282 101 R C -1.140 175.364 176.300 0.340 0.000 0.969 101 R CA -0.775 55.592 56.100 0.445 0.000 0.918 101 R CB 2.448 32.933 30.300 0.308 0.000 1.175 101 R HN 0.515 nan 8.270 nan 0.000 0.464 102 S N 0.311 116.255 115.700 0.406 0.000 2.549 102 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 102 S C -1.077 173.737 174.600 0.356 0.000 1.109 102 S CA -0.785 57.611 58.200 0.326 0.000 0.905 102 S CB 2.250 65.694 63.200 0.407 0.000 1.081 102 S HN 0.489 nan 8.310 nan 0.000 0.477 103 S N 1.464 117.288 115.700 0.208 0.000 2.513 103 S HA 0.784 5.254 4.470 -0.000 0.000 0.299 103 S C -0.138 174.610 174.600 0.246 0.000 1.087 103 S CA -0.789 57.557 58.200 0.243 0.000 1.012 103 S CB 1.552 64.828 63.200 0.127 0.000 1.044 103 S HN 0.738 nan 8.310 nan 0.000 0.485 104 V N -0.165 119.898 119.914 0.248 0.000 3.103 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.318 104 V C -0.034 176.156 176.094 0.161 0.000 1.114 104 V CA -0.778 61.597 62.300 0.125 0.000 1.020 104 V CB 0.782 32.528 31.823 -0.129 0.000 1.085 104 V HN 0.991 nan 8.190 nan 0.000 0.446 105 H N -1.275 117.918 119.070 0.205 0.000 2.791 105 H HA -0.212 4.344 4.556 0.000 0.000 0.302 105 H C -0.531 174.951 175.328 0.257 0.000 1.198 105 H CA 1.243 57.401 56.048 0.182 0.000 1.145 105 H CB -1.745 27.970 29.762 -0.078 0.000 1.385 105 H HN 0.951 nan 8.280 nan 0.000 0.409 106 Y N 1.032 121.466 120.300 0.224 0.000 2.359 106 Y HA 0.363 4.913 4.550 0.001 0.000 0.334 106 Y C 1.096 177.080 175.900 0.140 0.000 1.058 106 Y CA 1.021 59.195 58.100 0.123 0.000 1.244 106 Y CB 0.743 39.205 38.460 0.004 0.000 1.187 106 Y HN 0.490 nan 8.280 nan 0.000 0.510 107 S N 3.460 118.875 115.700 -0.476 0.000 3.443 107 S HA -0.263 4.207 4.470 -0.000 0.000 0.635 107 S C -0.986 173.663 174.600 0.082 0.000 2.555 107 S CA 0.791 58.800 58.200 -0.318 0.000 2.778 107 S CB -0.645 62.236 63.200 -0.533 0.000 0.331 107 S HN 0.891 nan 8.310 nan 0.000 1.765 108 Q N 0.049 119.890 119.800 0.069 0.000 2.321 108 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 108 Q C 0.511 176.588 176.000 0.128 0.000 1.032 108 Q CA 0.010 55.848 55.803 0.058 0.000 0.784 108 Q CB 1.586 30.302 28.738 -0.036 0.000 1.264 108 Q HN 1.727 nan 8.270 nan 0.000 0.448 109 G N 1.969 110.857 108.800 0.148 0.000 2.283 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 109 G C -0.593 174.446 174.900 0.232 0.000 1.029 109 G CA 0.375 45.573 45.100 0.164 0.000 0.840 109 G HN 0.604 nan 8.290 nan 0.000 0.505 110 Y N 1.032 121.422 120.300 0.150 0.000 2.393 110 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 110 Y C 0.516 176.492 175.900 0.126 0.000 1.029 110 Y CA -1.216 56.985 58.100 0.168 0.000 1.239 110 Y CB 0.680 39.303 38.460 0.272 0.000 1.170 110 Y HN 0.117 nan 8.280 nan 0.000 0.515 111 N N 5.901 124.377 118.700 -0.373 0.000 3.209 111 N HA 0.106 4.846 4.740 -0.000 0.000 0.309 111 N C -0.985 174.138 175.510 -0.644 0.000 1.384 111 N CA 0.013 52.853 53.050 -0.351 0.000 1.173 111 N CB -0.419 38.086 38.487 0.031 0.000 1.460 111 N HN 0.633 nan 8.380 nan 0.000 0.534 112 N N -0.167 118.144 118.700 -0.649 0.000 3.227 112 N HA 0.632 5.372 4.740 -0.000 0.000 0.241 112 N C -1.917 173.594 175.510 0.002 0.000 1.480 112 N CA -0.456 52.352 53.050 -0.402 0.000 0.886 112 N CB 1.456 39.709 38.487 -0.390 0.000 1.406 112 N HN 0.101 nan 8.380 nan 0.000 0.514 113 A N 0.240 123.117 122.820 0.096 0.000 2.572 113 A HA 0.846 5.165 4.320 -0.000 0.000 0.295 113 A C -1.692 176.020 177.584 0.214 0.000 1.072 113 A CA -0.496 51.574 52.037 0.055 0.000 0.691 113 A CB 0.746 19.721 19.000 -0.042 0.000 1.291 113 A HN 0.741 nan 8.150 nan 0.000 0.404 114 F N -1.839 118.021 119.950 -0.150 0.000 2.773 114 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 114 F C -1.389 174.399 175.800 -0.020 0.000 1.160 114 F CA -1.366 56.618 58.000 -0.026 0.000 0.920 114 F CB 1.020 39.987 39.000 -0.055 0.000 1.323 114 F HN 0.805 nan 8.300 nan 0.000 0.457 115 W N 4.594 125.920 121.300 0.043 0.000 2.376 115 W HA 0.327 4.988 4.660 0.001 0.000 0.312 115 W C -0.597 175.933 176.519 0.019 0.000 1.060 115 W CA -0.711 56.592 57.345 -0.069 0.000 1.221 115 W CB 1.793 31.234 29.460 -0.032 0.000 1.281 115 W HN 0.821 nan 8.180 nan 0.000 0.456 116 N N 4.143 122.505 118.700 -0.565 0.000 2.276 116 N HA 0.140 4.880 4.740 -0.000 0.000 0.212 116 N C 1.051 176.214 175.510 -0.579 0.000 1.127 116 N CA 0.504 53.344 53.050 -0.351 0.000 0.834 116 N CB 0.258 38.654 38.487 -0.152 0.000 1.014 116 N HN 0.796 nan 8.380 nan 0.000 0.491 117 G N -1.207 106.940 108.800 -1.088 0.000 2.234 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G C 0.756 175.254 174.900 -0.669 0.000 0.997 117 G CA 0.349 45.107 45.100 -0.569 0.000 0.623 117 G HN 0.442 nan 8.290 nan 0.000 0.514 118 S N -0.097 114.936 115.700 -1.111 0.000 2.648 118 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 118 S C 0.148 174.165 174.600 -0.971 0.000 1.080 118 S CA 0.836 58.594 58.200 -0.737 0.000 1.159 118 S CB 1.074 64.065 63.200 -0.347 0.000 1.091 118 S HN 1.120 nan 8.310 nan 0.000 0.605 119 E N 0.127 119.542 120.200 -1.308 0.000 2.429 119 E HA 0.514 4.864 4.350 -0.000 0.000 0.280 119 E C -1.428 174.917 176.600 -0.426 0.000 1.068 119 E CA -0.949 55.101 56.400 -0.584 0.000 0.837 119 E CB 0.659 30.180 29.700 -0.298 0.000 1.357 119 E HN -0.026 nan 8.360 nan 0.000 0.455 120 M N 1.103 120.687 119.600 -0.026 0.000 2.288 120 M HA 0.532 5.011 4.480 -0.000 0.000 0.334 120 M C -0.882 175.147 176.300 -0.452 0.000 1.150 120 M CA -0.888 54.327 55.300 -0.142 0.000 1.118 120 M CB 1.662 34.297 32.600 0.059 0.000 1.501 120 M HN 0.389 nan 8.290 nan 0.000 0.462 121 V N 2.064 121.440 119.914 -0.897 0.000 2.760 121 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 121 V C -1.617 173.888 176.094 -0.982 0.000 1.077 121 V CA -0.812 60.902 62.300 -0.978 0.000 0.910 121 V CB 2.014 32.772 31.823 -1.775 0.000 1.008 121 V HN 0.667 nan 8.190 nan 0.000 0.424 122 Y N 1.351 121.531 120.300 -0.201 0.000 2.406 122 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 122 Y C 0.702 176.686 175.900 0.141 0.000 0.975 122 Y CA -0.433 57.657 58.100 -0.017 0.000 1.056 122 Y CB 2.394 40.850 38.460 -0.006 0.000 1.210 122 Y HN 0.790 nan 8.280 nan 0.000 0.448 123 G N 0.852 109.908 108.800 0.428 0.000 2.528 123 G HA2 0.187 4.146 3.960 -0.000 0.000 0.289 123 G HA3 0.187 4.146 3.960 -0.000 0.000 0.289 123 G C -0.019 175.081 174.900 0.333 0.000 1.192 123 G CA -0.466 44.957 45.100 0.539 0.000 0.921 123 G HN 0.667 nan 8.290 nan 0.000 0.512 124 D N -0.349 120.254 120.400 0.338 0.000 2.350 124 D HA 0.242 4.882 4.640 -0.000 0.000 0.213 124 D C 1.567 178.005 176.300 0.230 0.000 1.031 124 D CA 1.255 55.418 54.000 0.272 0.000 0.861 124 D CB 0.295 41.309 40.800 0.358 0.000 0.926 124 D HN 0.907 nan 8.370 nan 0.000 0.520 125 G N 2.004 110.935 108.800 0.217 0.000 2.781 125 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.683 125 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.683 125 G C 0.095 175.119 174.900 0.206 0.000 1.390 125 G CA -0.007 45.228 45.100 0.225 0.000 0.850 125 G HN 0.180 nan 8.290 nan 0.000 0.557 126 D N -0.864 119.652 120.400 0.193 0.000 2.349 126 D HA 0.410 5.050 4.640 -0.000 0.000 0.214 126 D C 1.846 178.212 176.300 0.109 0.000 1.063 126 D CA 1.096 55.176 54.000 0.133 0.000 0.847 126 D CB -0.017 40.848 40.800 0.108 0.000 0.933 126 D HN 2.191 nan 8.370 nan 0.000 0.513 127 G N -0.051 108.826 108.800 0.128 0.000 2.176 127 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.253 127 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.253 127 G C 0.863 175.790 174.900 0.045 0.000 0.979 127 G CA 0.544 45.699 45.100 0.092 0.000 0.641 127 G HN 0.456 nan 8.290 nan 0.000 0.530 128 Q N -1.735 118.082 119.800 0.029 0.000 2.527 128 Q HA 0.099 4.439 4.340 -0.000 0.000 0.252 128 Q C 2.395 178.330 176.000 -0.108 0.000 0.827 128 Q CA 0.953 56.736 55.803 -0.033 0.000 0.979 128 Q CB 0.396 29.124 28.738 -0.016 0.000 1.248 128 Q HN 0.448 nan 8.270 nan 0.000 0.578 129 T N 0.026 114.542 114.554 -0.063 0.000 2.937 129 T HA 0.142 4.492 4.350 -0.000 0.000 0.260 129 T C -0.075 174.407 174.700 -0.363 0.000 1.051 129 T CA 0.876 62.851 62.100 -0.207 0.000 1.141 129 T CB 0.184 69.054 68.868 0.003 0.000 0.879 129 T HN -0.028 nan 8.240 nan 0.000 0.459 130 F N -0.231 119.729 119.950 0.018 0.000 2.662 130 F HA 0.573 5.100 4.527 -0.000 0.000 0.312 130 F C -0.655 175.180 175.800 0.058 0.000 1.113 130 F CA -1.876 56.161 58.000 0.061 0.000 0.951 130 F CB 1.559 40.619 39.000 0.101 0.000 1.344 130 F HN -0.077 nan 8.300 nan 0.000 0.462 131 I N -0.769 120.003 120.570 0.337 0.000 2.982 131 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 131 I C -2.744 173.508 176.117 0.225 0.000 1.041 131 I CA -2.955 58.478 61.300 0.221 0.000 1.053 131 I CB 1.529 39.617 38.000 0.147 0.000 1.248 131 I HN 0.210 nan 8.210 nan 0.000 0.471 132 P HA -0.002 nan 4.420 nan 0.000 0.258 132 P C 0.357 177.718 177.300 0.100 0.000 1.172 132 P CA 0.269 63.441 63.100 0.120 0.000 0.762 132 P CB 0.343 32.081 31.700 0.064 0.000 0.764 133 L N 3.324 124.610 121.223 0.105 0.000 2.191 133 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 133 L C 2.143 179.051 176.870 0.062 0.000 1.103 133 L CA 2.019 56.925 54.840 0.108 0.000 0.769 133 L CB -1.064 41.042 42.059 0.078 0.000 0.908 133 L HN 0.375 nan 8.230 nan 0.000 0.438 134 S N -1.325 114.291 115.700 -0.140 0.000 2.555 134 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 134 S C 1.951 176.514 174.600 -0.061 0.000 0.978 134 S CA 0.470 58.421 58.200 -0.416 0.000 0.934 134 S CB -0.693 62.044 63.200 -0.771 0.000 0.766 134 S HN 0.395 nan 8.310 nan 0.000 0.533 135 G N 1.089 109.903 108.800 0.023 0.000 2.679 135 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 135 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 135 G C 0.512 175.490 174.900 0.131 0.000 1.137 135 G CA 0.120 45.291 45.100 0.118 0.000 0.787 135 G HN 0.667 nan 8.290 nan 0.000 0.534 136 G N -0.024 108.805 108.800 0.048 0.000 2.377 136 G HA2 0.422 4.382 3.960 -0.000 0.000 0.316 136 G HA3 0.422 4.382 3.960 -0.000 0.000 0.316 136 G C 0.702 175.470 174.900 -0.219 0.000 1.115 136 G CA -0.682 44.387 45.100 -0.052 0.000 0.952 136 G HN 0.143 nan 8.290 nan 0.000 0.441 137 I N 1.940 122.197 120.570 -0.521 0.000 2.361 137 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 137 I C 2.153 178.106 176.117 -0.274 0.000 1.133 137 I CA 1.638 62.514 61.300 -0.707 0.000 1.413 137 I CB 0.190 37.587 38.000 -1.005 0.000 1.073 137 I HN 0.589 nan 8.210 nan 0.000 0.424 138 D N 0.343 120.636 120.400 -0.178 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 138 D C 2.064 178.379 176.300 0.025 0.000 0.974 138 D CA 1.159 55.113 54.000 -0.075 0.000 0.841 138 D CB -0.928 39.829 40.800 -0.072 0.000 0.953 138 D HN 0.282 nan 8.370 nan 0.000 0.478 139 V N 0.662 120.595 119.914 0.031 0.000 2.261 139 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 139 V C 2.802 179.034 176.094 0.230 0.000 1.047 139 V CA 1.357 63.727 62.300 0.116 0.000 1.015 139 V CB -0.457 31.444 31.823 0.130 0.000 0.642 139 V HN 0.140 nan 8.190 nan 0.000 0.446 140 V N 0.363 120.395 119.914 0.197 0.000 2.343 140 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 140 V C 2.670 178.904 176.094 0.234 0.000 1.051 140 V CA 2.102 64.578 62.300 0.293 0.000 1.036 140 V CB -1.100 30.848 31.823 0.208 0.000 0.654 140 V HN 0.566 nan 8.190 nan 0.000 0.451 141 A N -0.840 122.066 122.820 0.142 0.000 2.015 141 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 141 A C 2.064 179.736 177.584 0.146 0.000 1.163 141 A CA 1.915 54.029 52.037 0.127 0.000 0.646 141 A CB -0.795 18.225 19.000 0.033 0.000 0.806 141 A HN 0.779 nan 8.150 nan 0.000 0.448 142 H N -0.297 118.804 119.070 0.050 0.000 2.357 142 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 142 H C 1.936 177.240 175.328 -0.040 0.000 1.082 142 H CA 1.723 57.770 56.048 -0.003 0.000 1.342 142 H CB 0.158 29.940 29.762 0.033 0.000 1.389 142 H HN 0.362 nan 8.280 nan 0.000 0.511 143 E N 0.516 120.887 120.200 0.285 0.000 2.031 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 143 E C 2.332 178.960 176.600 0.045 0.000 0.994 143 E CA 0.700 57.256 56.400 0.260 0.000 0.800 143 E CB -0.654 29.189 29.700 0.238 0.000 0.752 143 E HN 0.393 nan 8.360 nan 0.000 0.447 144 L N 1.367 122.614 121.223 0.040 0.000 2.131 144 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 144 L C 2.091 178.815 176.870 -0.243 0.000 1.092 144 L CA 1.777 56.550 54.840 -0.111 0.000 0.759 144 L CB -0.920 41.180 42.059 0.069 0.000 0.903 144 L HN 0.068 nan 8.230 nan 0.000 0.435 145 T N -1.752 112.722 114.554 -0.133 0.000 2.833 145 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 145 T C 1.742 176.273 174.700 -0.282 0.000 1.054 145 T CA 1.233 63.230 62.100 -0.171 0.000 1.135 145 T CB -0.398 68.451 68.868 -0.031 0.000 0.869 145 T HN 0.406 nan 8.240 nan 0.000 0.466 146 H N 1.095 119.985 119.070 -0.301 0.000 2.387 146 H HA 0.081 4.637 4.556 0.000 0.000 0.299 146 H C 2.546 177.533 175.328 -0.568 0.000 1.099 146 H CA 1.278 57.131 56.048 -0.324 0.000 1.315 146 H CB -0.555 29.065 29.762 -0.237 0.000 1.380 146 H HN 0.412 nan 8.280 nan 0.000 0.513 147 A N 0.394 122.676 122.820 -0.897 0.000 1.877 147 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 147 A C 2.867 180.244 177.584 -0.345 0.000 1.186 147 A CA 1.600 52.925 52.037 -1.187 0.000 0.620 147 A CB -0.860 16.907 19.000 -2.055 0.000 0.822 147 A HN 0.221 nan 8.150 nan 0.000 0.443 148 V N -0.191 119.523 119.914 -0.333 0.000 2.287 148 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 148 V C 2.760 178.800 176.094 -0.091 0.000 1.053 148 V CA 2.557 64.734 62.300 -0.205 0.000 1.027 148 V CB -1.301 30.275 31.823 -0.411 0.000 0.646 148 V HN 0.614 nan 8.190 nan 0.000 0.447 149 T N -0.526 113.968 114.554 -0.100 0.000 2.746 149 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 149 T C 1.655 176.354 174.700 -0.002 0.000 1.039 149 T CA 1.692 63.774 62.100 -0.029 0.000 1.142 149 T CB -0.425 68.459 68.868 0.027 0.000 0.866 149 T HN 0.460 nan 8.240 nan 0.000 0.444 150 D N 0.191 120.585 120.400 -0.011 0.000 2.149 150 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 150 D C 1.513 177.725 176.300 -0.147 0.000 0.990 150 D CA 1.108 55.082 54.000 -0.044 0.000 0.839 150 D CB -0.307 40.483 40.800 -0.017 0.000 0.948 150 D HN 0.478 nan 8.370 nan 0.000 0.460 151 Y N 0.016 120.314 120.300 -0.003 0.000 2.561 151 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 151 Y C 2.127 178.009 175.900 -0.030 0.000 1.141 151 Y CA 1.006 59.113 58.100 0.012 0.000 1.303 151 Y CB 0.201 38.681 38.460 0.034 0.000 1.015 151 Y HN 0.071 nan 8.280 nan 0.000 0.547 152 T N -4.729 109.856 114.554 0.051 0.000 3.066 152 T HA 0.326 4.676 4.350 -0.000 0.000 0.176 152 T C 2.136 176.816 174.700 -0.033 0.000 0.826 152 T CA 0.336 62.428 62.100 -0.014 0.000 1.280 152 T CB -0.795 68.023 68.868 -0.083 0.000 2.214 152 T HN -0.089 nan 8.240 nan 0.000 0.399 153 A N 1.154 123.951 122.820 -0.038 0.000 1.940 153 A HA 0.352 4.672 4.320 -0.000 0.000 0.219 153 A C 2.233 179.818 177.584 0.001 0.000 1.176 153 A CA 2.028 54.056 52.037 -0.015 0.000 0.631 153 A CB -1.780 17.224 19.000 0.007 0.000 0.814 153 A HN 2.073 nan 8.150 nan 0.000 0.446 154 G N -1.506 107.296 108.800 0.003 0.000 2.176 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 154 G C 0.064 174.989 174.900 0.041 0.000 1.024 154 G CA 0.191 45.293 45.100 0.005 0.000 0.755 154 G HN 0.582 nan 8.290 nan 0.000 0.507 155 L N 1.038 122.303 121.223 0.069 0.000 2.667 155 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 155 L C 1.872 178.816 176.870 0.124 0.000 1.217 155 L CA 0.085 54.985 54.840 0.100 0.000 0.935 155 L CB 0.171 42.308 42.059 0.130 0.000 1.193 155 L HN 0.460 nan 8.230 nan 0.000 0.493 156 I N 1.971 122.604 120.570 0.105 0.000 2.754 156 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 156 I C 0.011 176.236 176.117 0.180 0.000 1.166 156 I CA -0.231 61.142 61.300 0.122 0.000 1.417 156 I CB 0.469 38.518 38.000 0.082 0.000 1.382 156 I HN 0.487 nan 8.210 nan 0.000 0.588 157 Y N 5.778 126.099 120.300 0.036 0.000 3.103 157 Y HA 0.151 4.701 4.550 -0.000 0.000 0.389 157 Y C 0.301 176.229 175.900 0.046 0.000 1.082 157 Y CA 0.032 58.155 58.100 0.038 0.000 1.987 157 Y CB -0.612 37.859 38.460 0.019 0.000 2.096 157 Y HN 0.682 nan 8.280 nan 0.000 0.423 158 Q N -0.395 119.397 119.800 -0.013 0.000 2.527 158 Q HA 0.349 4.689 4.340 -0.000 0.000 0.280 158 Q C -0.524 175.458 176.000 -0.030 0.000 0.977 158 Q CA -1.028 54.751 55.803 -0.041 0.000 0.837 158 Q CB 1.276 30.023 28.738 0.014 0.000 1.454 158 Q HN 0.237 nan 8.270 nan 0.000 0.387 159 N N 0.932 119.614 118.700 -0.031 0.000 1.279 159 N HA -0.290 4.449 4.740 -0.000 0.000 0.104 159 N C 0.577 176.066 175.510 -0.035 0.000 0.824 159 N CA 1.534 54.562 53.050 -0.037 0.000 0.843 159 N CB -0.848 37.614 38.487 -0.042 0.000 0.916 159 N HN 0.896 nan 8.380 nan 0.000 0.671 160 E N 0.450 120.601 120.200 -0.082 0.000 2.118 160 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 160 E C 1.916 178.617 176.600 0.168 0.000 0.992 160 E CA 1.909 58.257 56.400 -0.087 0.000 0.804 160 E CB -0.185 29.339 29.700 -0.293 0.000 0.741 160 E HN 0.626 nan 8.360 nan 0.000 0.458 161 S N 0.088 115.853 115.700 0.107 0.000 2.402 161 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 161 S C 2.161 176.841 174.600 0.134 0.000 1.021 161 S CA 0.892 59.177 58.200 0.141 0.000 0.974 161 S CB -0.440 62.823 63.200 0.104 0.000 0.800 161 S HN 0.308 nan 8.310 nan 0.000 0.484 162 G N 1.357 110.192 108.800 0.059 0.000 2.403 162 G HA2 0.172 4.132 3.960 -0.000 0.000 0.216 162 G HA3 0.172 4.132 3.960 -0.000 0.000 0.216 162 G C 1.615 176.490 174.900 -0.042 0.000 1.154 162 G CA 0.575 45.638 45.100 -0.062 0.000 0.784 162 G HN 0.734 nan 8.290 nan 0.000 0.538 163 A N 0.620 123.489 122.820 0.083 0.000 1.969 163 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 163 A C 2.338 180.051 177.584 0.214 0.000 1.169 163 A CA 0.958 53.100 52.037 0.174 0.000 0.635 163 A CB -0.280 18.942 19.000 0.371 0.000 0.810 163 A HN 0.367 nan 8.150 nan 0.000 0.445 164 I N 0.061 120.796 120.570 0.274 0.000 2.252 164 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 164 I C 2.490 178.714 176.117 0.178 0.000 1.102 164 I CA 1.279 62.704 61.300 0.208 0.000 1.385 164 I CB -0.360 37.779 38.000 0.231 0.000 1.064 164 I HN 0.395 nan 8.210 nan 0.000 0.414 165 N N 0.961 119.773 118.700 0.186 0.000 2.069 165 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 165 N C 1.779 177.412 175.510 0.206 0.000 1.031 165 N CA 1.619 54.802 53.050 0.223 0.000 0.852 165 N CB -0.056 38.622 38.487 0.318 0.000 1.018 165 N HN 0.232 nan 8.380 nan 0.000 0.423 166 E N 0.684 120.995 120.200 0.186 0.000 2.077 166 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 166 E C 1.887 178.540 176.600 0.088 0.000 0.989 166 E CA 1.013 57.500 56.400 0.145 0.000 0.800 166 E CB -0.542 29.164 29.700 0.010 0.000 0.746 166 E HN 0.463 nan 8.360 nan 0.000 0.452 167 A N 1.524 124.400 122.820 0.094 0.000 1.908 167 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 167 A C 2.179 179.797 177.584 0.057 0.000 1.181 167 A CA 1.176 53.257 52.037 0.073 0.000 0.627 167 A CB -0.492 18.539 19.000 0.052 0.000 0.818 167 A HN 0.151 nan 8.150 nan 0.000 0.445 168 I N 0.183 120.816 120.570 0.105 0.000 2.151 168 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 168 I C 2.641 178.836 176.117 0.130 0.000 1.080 168 I CA 1.861 63.273 61.300 0.187 0.000 1.339 168 I CB -1.603 36.541 38.000 0.241 0.000 1.039 168 I HN 0.235 nan 8.210 nan 0.000 0.409 169 S N 0.481 116.102 115.700 -0.132 0.000 2.368 169 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 169 S C 1.610 176.146 174.600 -0.108 0.000 1.030 169 S CA 1.420 59.361 58.200 -0.431 0.000 0.999 169 S CB -0.192 62.078 63.200 -1.550 0.000 0.844 169 S HN 0.431 nan 8.310 nan 0.000 0.459 170 D N 1.165 121.608 120.400 0.071 0.000 2.117 170 D HA 0.006 4.646 4.640 -0.000 0.000 0.198 170 D C 1.854 178.182 176.300 0.047 0.000 0.982 170 D CA 0.759 54.868 54.000 0.181 0.000 0.828 170 D CB -0.330 40.571 40.800 0.168 0.000 0.967 170 D HN 0.345 nan 8.370 nan 0.000 0.464 171 I N -0.085 120.464 120.570 -0.036 0.000 2.113 171 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 171 I C 2.059 177.989 176.117 -0.311 0.000 1.070 171 I CA 0.962 62.137 61.300 -0.208 0.000 1.332 171 I CB -0.244 37.514 38.000 -0.404 0.000 1.044 171 I HN -0.098 nan 8.210 nan 0.000 0.402 172 F N 0.835 120.758 119.950 -0.045 0.000 2.293 172 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 172 F C 2.462 178.165 175.800 -0.161 0.000 1.086 172 F CA 1.284 59.233 58.000 -0.086 0.000 1.375 172 F CB -1.025 37.994 39.000 0.031 0.000 1.045 172 F HN 0.017 nan 8.300 nan 0.000 0.516 173 G N -1.334 107.499 108.800 0.055 0.000 2.443 173 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 173 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 173 G C 1.756 176.600 174.900 -0.094 0.000 1.131 173 G CA 1.346 46.450 45.100 0.006 0.000 0.775 173 G HN 0.271 nan 8.290 nan 0.000 0.547 174 T N 1.166 115.652 114.554 -0.114 0.000 2.812 174 T HA 0.039 4.389 4.350 -0.000 0.000 0.264 174 T C 2.430 177.025 174.700 -0.175 0.000 1.042 174 T CA 0.540 62.534 62.100 -0.177 0.000 1.140 174 T CB -0.149 68.592 68.868 -0.211 0.000 0.870 174 T HN 0.153 nan 8.240 nan 0.000 0.445 175 L N 0.768 121.846 121.223 -0.242 0.000 2.083 175 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 175 L C 2.585 179.273 176.870 -0.304 0.000 1.083 175 L CA 0.799 55.499 54.840 -0.232 0.000 0.752 175 L CB -0.693 41.218 42.059 -0.248 0.000 0.899 175 L HN 0.147 nan 8.230 nan 0.000 0.433 176 V N -0.027 119.601 119.914 -0.477 0.000 2.358 176 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 176 V C 2.496 178.510 176.094 -0.133 0.000 1.047 176 V CA 1.941 63.970 62.300 -0.452 0.000 1.035 176 V CB -0.396 31.182 31.823 -0.408 0.000 0.658 176 V HN 0.504 nan 8.190 nan 0.000 0.452 177 E N -0.385 119.713 120.200 -0.170 0.000 2.085 177 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 177 E C 2.063 178.533 176.600 -0.217 0.000 0.994 177 E CA 1.663 57.935 56.400 -0.214 0.000 0.801 177 E CB -0.173 29.349 29.700 -0.298 0.000 0.743 177 E HN 0.578 nan 8.360 nan 0.000 0.453 178 F N -0.527 119.315 119.950 -0.179 0.000 2.163 178 F HA -0.129 4.398 4.527 0.000 0.000 0.297 178 F C 2.202 177.989 175.800 -0.023 0.000 1.094 178 F CA 1.328 59.249 58.000 -0.131 0.000 1.290 178 F CB -0.566 38.328 39.000 -0.177 0.000 1.017 178 F HN 0.162 nan 8.300 nan 0.000 0.483 179 Y N 0.642 120.989 120.300 0.079 0.000 2.165 179 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 179 Y C 2.197 178.127 175.900 0.049 0.000 1.155 179 Y CA 1.410 59.559 58.100 0.081 0.000 1.164 179 Y CB -0.620 37.902 38.460 0.104 0.000 0.978 179 Y HN -0.027 nan 8.280 nan 0.000 0.513 180 A N -0.101 122.747 122.820 0.046 0.000 2.208 180 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 180 A C 1.134 178.679 177.584 -0.066 0.000 1.161 180 A CA 0.758 52.765 52.037 -0.050 0.000 0.782 180 A CB -0.719 18.318 19.000 0.061 0.000 0.816 180 A HN 0.654 nan 8.150 nan 0.000 0.477 181 N N -0.626 118.033 118.700 -0.068 0.000 2.721 181 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 181 N C -0.322 175.131 175.510 -0.095 0.000 1.072 181 N CA 0.994 53.997 53.050 -0.078 0.000 0.710 181 N CB -1.538 36.920 38.487 -0.049 0.000 0.993 181 N HN 0.485 nan 8.380 nan 0.000 0.547 182 K N 1.433 121.760 120.400 -0.123 0.000 2.222 182 K HA 0.119 4.439 4.320 -0.000 0.000 0.243 182 K C -0.147 176.357 176.600 -0.159 0.000 1.160 182 K CA -0.283 55.942 56.287 -0.103 0.000 1.090 182 K CB -0.579 31.867 32.500 -0.089 0.000 1.694 182 K HN 0.356 nan 8.250 nan 0.000 0.361 183 N N 2.715 121.330 118.700 -0.141 0.000 2.669 183 N HA -0.153 4.587 4.740 -0.000 0.000 0.266 183 N C -2.508 172.838 175.510 -0.275 0.000 1.024 183 N CA 0.071 53.028 53.050 -0.156 0.000 0.766 183 N CB -0.305 38.118 38.487 -0.107 0.000 0.898 183 N HN 0.382 nan 8.380 nan 0.000 0.548 184 P HA 0.181 nan 4.420 nan 0.000 0.275 184 P C -0.497 176.363 177.300 -0.732 0.000 1.228 184 P CA 0.327 62.900 63.100 -0.878 0.000 0.786 184 P CB 0.950 31.577 31.700 -1.788 0.000 0.927 185 D N -0.312 119.708 120.400 -0.634 0.000 2.825 185 D HA 0.322 4.962 4.640 -0.000 0.000 0.327 185 D C -1.032 175.143 176.300 -0.208 0.000 1.277 185 D CA -0.604 53.266 54.000 -0.216 0.000 0.950 185 D CB 0.046 40.815 40.800 -0.052 0.000 1.438 185 D HN 0.235 nan 8.370 nan 0.000 0.526 186 W N 0.094 121.467 121.300 0.122 0.000 3.015 186 W HA 0.339 4.999 4.660 -0.000 0.000 0.429 186 W C -0.208 176.337 176.519 0.042 0.000 0.976 186 W CA -0.380 57.044 57.345 0.131 0.000 2.086 186 W CB 0.648 30.204 29.460 0.161 0.000 1.125 186 W HN 0.045 nan 8.180 nan 0.000 0.721 187 E N 0.720 121.003 120.200 0.139 0.000 2.222 187 E HA 0.376 4.725 4.350 -0.000 0.000 0.267 187 E C -0.267 176.358 176.600 0.041 0.000 0.963 187 E CA -0.811 55.653 56.400 0.106 0.000 0.837 187 E CB 2.401 32.155 29.700 0.091 0.000 1.183 187 E HN -0.191 nan 8.360 nan 0.000 0.403 188 I N 0.821 121.407 120.570 0.027 0.000 2.339 188 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 188 I C 1.153 177.242 176.117 -0.047 0.000 0.994 188 I CA -0.042 61.252 61.300 -0.010 0.000 1.191 188 I CB 0.394 38.392 38.000 -0.003 0.000 1.343 188 I HN 0.816 nan 8.210 nan 0.000 0.458 189 G N 5.498 114.287 108.800 -0.017 0.000 2.143 189 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 189 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 189 G C 0.997 175.940 174.900 0.072 0.000 0.981 189 G CA 0.478 45.597 45.100 0.032 0.000 0.665 189 G HN 0.732 nan 8.290 nan 0.000 0.528 190 E N 0.811 121.034 120.200 0.039 0.000 2.160 190 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 190 E C 1.283 177.929 176.600 0.077 0.000 0.991 190 E CA 1.656 58.098 56.400 0.069 0.000 0.810 190 E CB -0.410 29.315 29.700 0.042 0.000 0.742 190 E HN 0.423 nan 8.360 nan 0.000 0.466 191 D N 0.771 121.204 120.400 0.055 0.000 2.312 191 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 191 D C 1.779 178.136 176.300 0.094 0.000 0.964 191 D CA 1.411 55.442 54.000 0.052 0.000 0.877 191 D CB 0.504 41.316 40.800 0.021 0.000 0.924 191 D HN 0.355 nan 8.370 nan 0.000 0.515 192 V N -2.978 117.035 119.914 0.165 0.000 3.432 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 192 V C 0.091 176.345 176.094 0.267 0.000 1.464 192 V CA -0.699 61.743 62.300 0.238 0.000 1.046 192 V CB -0.685 31.329 31.823 0.319 0.000 0.887 192 V HN -0.120 nan 8.190 nan 0.000 0.441 193 Y N 3.542 123.815 120.300 -0.044 0.000 2.308 193 Y HA 0.477 5.027 4.550 -0.000 0.000 0.329 193 Y C 1.231 176.968 175.900 -0.272 0.000 1.111 193 Y CA 0.043 57.916 58.100 -0.380 0.000 1.179 193 Y CB 0.901 39.166 38.460 -0.326 0.000 1.201 193 Y HN 0.589 nan 8.280 nan 0.000 0.483 194 T N 5.297 119.283 114.554 -0.946 0.000 2.773 194 T HA -0.141 4.209 4.350 -0.000 0.000 0.474 194 T C -1.959 172.549 174.700 -0.319 0.000 0.782 194 T CA 0.096 61.800 62.100 -0.661 0.000 2.454 194 T CB -1.141 67.239 68.868 -0.814 0.000 1.629 194 T HN 0.648 nan 8.240 nan 0.000 0.500 195 P HA -0.080 nan 4.420 nan 0.000 0.217 195 P C 1.879 179.130 177.300 -0.081 0.000 1.148 195 P CA 1.679 64.723 63.100 -0.092 0.000 0.828 195 P CB -0.508 31.166 31.700 -0.044 0.000 0.783 196 G N -1.069 107.670 108.800 -0.102 0.000 2.484 196 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.218 196 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.218 196 G C 0.637 175.492 174.900 -0.076 0.000 1.130 196 G CA 0.123 45.178 45.100 -0.076 0.000 0.784 196 G HN 0.264 nan 8.290 nan 0.000 0.543 197 I N 1.551 122.056 120.570 -0.107 0.000 2.362 197 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 197 I C -0.388 175.694 176.117 -0.059 0.000 0.994 197 I CA -0.620 60.630 61.300 -0.083 0.000 1.158 197 I CB 2.191 40.125 38.000 -0.111 0.000 1.315 197 I HN -0.116 nan 8.210 nan 0.000 0.451 198 S N 3.525 119.209 115.700 -0.026 0.000 2.646 198 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 198 S C 1.115 175.726 174.600 0.018 0.000 1.222 198 S CA 0.014 58.211 58.200 -0.005 0.000 1.014 198 S CB 1.523 64.721 63.200 -0.003 0.000 0.991 198 S HN 1.113 nan 8.310 nan 0.000 0.533 199 G N 1.001 109.820 108.800 0.033 0.000 2.205 199 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 199 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 199 G C -0.168 174.793 174.900 0.103 0.000 0.980 199 G CA 0.406 45.539 45.100 0.055 0.000 0.632 199 G HN 0.902 nan 8.290 nan 0.000 0.533 200 D N 0.315 120.787 120.400 0.120 0.000 2.478 200 D HA 0.776 5.416 4.640 -0.000 0.000 0.263 200 D C 0.479 176.914 176.300 0.225 0.000 1.153 200 D CA 0.167 54.301 54.000 0.223 0.000 1.038 200 D CB 1.289 42.215 40.800 0.211 0.000 1.120 200 D HN 1.112 nan 8.370 nan 0.000 0.564 201 S N -1.970 113.821 115.700 0.153 0.000 2.636 201 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 201 S C 0.591 174.798 174.600 -0.654 0.000 1.159 201 S CA -0.915 57.243 58.200 -0.070 0.000 0.815 201 S CB 0.379 63.592 63.200 0.021 0.000 1.130 201 S HN 0.354 nan 8.310 nan 0.000 0.471 202 L N 0.009 120.782 121.223 -0.749 0.000 2.095 202 L HA 0.278 4.618 4.340 -0.000 0.000 0.204 202 L C 1.142 177.645 176.870 -0.611 0.000 1.080 202 L CA 0.889 55.212 54.840 -0.861 0.000 0.759 202 L CB -0.230 41.520 42.059 -0.514 0.000 0.914 202 L HN 0.549 nan 8.230 nan 0.000 0.439 203 R N -1.445 118.878 120.500 -0.295 0.000 2.774 203 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 203 R C -1.146 175.249 176.300 0.159 0.000 1.000 203 R CA -0.402 55.697 56.100 -0.003 0.000 0.906 203 R CB 2.336 32.660 30.300 0.040 0.000 1.227 203 R HN -0.190 nan 8.270 nan 0.000 0.468 204 S N 1.430 117.288 115.700 0.263 0.000 2.519 204 S HA 0.329 4.799 4.470 -0.000 0.000 0.309 204 S C 0.610 175.255 174.600 0.075 0.000 1.100 204 S CA -0.614 57.691 58.200 0.174 0.000 1.059 204 S CB 1.166 64.431 63.200 0.109 0.000 1.008 204 S HN 0.655 nan 8.310 nan 0.000 0.478 205 M N 3.023 122.670 119.600 0.078 0.000 2.394 205 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 205 M C 2.207 178.367 176.300 -0.234 0.000 1.098 205 M CA 0.818 56.139 55.300 0.035 0.000 1.149 205 M CB -0.289 32.456 32.600 0.243 0.000 1.369 205 M HN 0.782 nan 8.290 nan 0.000 0.450 206 S N -0.662 114.779 115.700 -0.431 0.000 2.428 206 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 206 S C 0.618 174.823 174.600 -0.657 0.000 1.014 206 S CA 0.970 58.477 58.200 -1.155 0.000 0.957 206 S CB -0.070 62.463 63.200 -1.112 0.000 0.784 206 S HN 0.407 nan 8.310 nan 0.000 0.499 207 D N 0.865 121.063 120.400 -0.337 0.000 2.668 207 D HA 0.373 5.013 4.640 -0.000 0.000 0.247 207 D C -2.513 173.711 176.300 -0.127 0.000 1.268 207 D CA -1.982 51.886 54.000 -0.220 0.000 0.842 207 D CB 1.313 41.993 40.800 -0.200 0.000 1.399 207 D HN -0.088 nan 8.370 nan 0.000 0.530 208 P HA -0.102 nan 4.420 nan 0.000 0.217 208 P C 1.227 178.538 177.300 0.018 0.000 1.148 208 P CA 1.043 64.154 63.100 0.018 0.000 0.828 208 P CB 0.247 31.979 31.700 0.052 0.000 0.783 209 A N 0.275 123.095 122.820 -0.001 0.000 2.125 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 209 A C 2.237 179.775 177.584 -0.076 0.000 1.156 209 A CA 1.429 53.470 52.037 0.007 0.000 0.671 209 A CB -1.182 17.843 19.000 0.042 0.000 0.794 209 A HN 0.206 nan 8.150 nan 0.000 0.459 210 K N -1.382 118.896 120.400 -0.202 0.000 2.211 210 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 210 K C 0.368 176.650 176.600 -0.530 0.000 1.047 210 K CA 1.596 57.640 56.287 -0.405 0.000 0.935 210 K CB -0.250 31.912 32.500 -0.564 0.000 0.728 210 K HN 0.527 nan 8.250 nan 0.000 0.452 211 Y N -0.621 119.684 120.300 0.008 0.000 2.636 211 Y HA 0.302 4.852 4.550 0.000 0.000 0.260 211 Y C 1.102 177.010 175.900 0.012 0.000 1.177 211 Y CA -0.127 57.978 58.100 0.008 0.000 1.209 211 Y CB 1.069 39.527 38.460 -0.005 0.000 1.166 211 Y HN 0.299 nan 8.280 nan 0.000 0.531 212 G N -0.320 108.539 108.800 0.098 0.000 2.176 212 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 212 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 212 G C -0.146 174.808 174.900 0.091 0.000 0.979 212 G CA 0.082 45.233 45.100 0.085 0.000 0.641 212 G HN 0.269 nan 8.290 nan 0.000 0.530 213 D N 1.748 122.214 120.400 0.110 0.000 2.313 213 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 213 D C -1.885 174.487 176.300 0.120 0.000 1.094 213 D CA -1.109 52.956 54.000 0.109 0.000 0.925 213 D CB 1.190 42.062 40.800 0.121 0.000 1.188 213 D HN 0.165 nan 8.370 nan 0.000 0.430 214 P HA 0.064 nan 4.420 nan 0.000 0.269 214 P C -0.195 177.222 177.300 0.195 0.000 1.209 214 P CA -0.093 63.108 63.100 0.169 0.000 0.776 214 P CB 0.629 32.433 31.700 0.173 0.000 0.876 215 D N -0.839 119.723 120.400 0.270 0.000 2.563 215 D HA 0.111 4.751 4.640 -0.000 0.000 0.237 215 D C -0.064 176.542 176.300 0.509 0.000 1.282 215 D CA -0.008 54.188 54.000 0.327 0.000 0.816 215 D CB -0.324 40.683 40.800 0.345 0.000 1.066 215 D HN 0.408 nan 8.370 nan 0.000 0.501 216 H N -0.683 118.547 119.070 0.267 0.000 3.085 216 H HA 0.067 4.623 4.556 -0.000 0.000 0.356 216 H C -0.829 174.610 175.328 0.184 0.000 1.178 216 H CA -0.557 55.592 56.048 0.168 0.000 1.214 216 H CB 1.221 30.871 29.762 -0.187 0.000 1.881 216 H HN -0.158 nan 8.280 nan 0.000 0.538 217 Y N 3.222 123.348 120.300 -0.291 0.000 2.315 217 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 217 Y C 2.417 178.388 175.900 0.118 0.000 1.154 217 Y CA 2.447 60.545 58.100 -0.004 0.000 1.229 217 Y CB 0.134 38.572 38.460 -0.037 0.000 0.980 217 Y HN 0.576 nan 8.280 nan 0.000 0.540 218 S N -0.894 115.022 115.700 0.360 0.000 2.474 218 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 218 S C 1.402 176.028 174.600 0.044 0.000 0.997 218 S CA 0.932 59.229 58.200 0.162 0.000 0.949 218 S CB -0.327 62.972 63.200 0.166 0.000 0.766 218 S HN 0.500 nan 8.310 nan 0.000 0.517 219 K N 1.480 121.933 120.400 0.088 0.000 2.397 219 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 219 K C 0.375 177.005 176.600 0.050 0.000 1.022 219 K CA -0.365 55.963 56.287 0.068 0.000 1.141 219 K CB 0.307 32.880 32.500 0.121 0.000 0.857 219 K HN 0.569 nan 8.250 nan 0.000 0.514 220 R N 0.447 120.921 120.500 -0.043 0.000 2.694 220 R HA 0.008 4.348 4.340 -0.000 0.000 0.268 220 R C -0.566 175.739 176.300 0.007 0.000 1.061 220 R CA -0.390 55.688 56.100 -0.036 0.000 1.133 220 R CB 0.127 30.287 30.300 -0.234 0.000 1.020 220 R HN -0.058 nan 8.270 nan 0.000 0.475 221 Y N 2.099 122.370 120.300 -0.049 0.000 2.359 221 Y HA 0.089 4.639 4.550 -0.000 0.000 0.334 221 Y C 0.843 176.705 175.900 -0.064 0.000 1.058 221 Y CA 0.295 58.374 58.100 -0.035 0.000 1.244 221 Y CB 1.394 39.855 38.460 0.001 0.000 1.187 221 Y HN 0.867 nan 8.280 nan 0.000 0.510 222 T N 1.405 115.544 114.554 -0.691 0.000 3.054 222 T HA 0.354 4.704 4.350 -0.000 0.000 0.255 222 T C 0.932 175.236 174.700 -0.660 0.000 1.035 222 T CA 0.198 61.980 62.100 -0.531 0.000 0.941 222 T CB -0.370 68.308 68.868 -0.317 0.000 1.026 222 T HN 0.738 nan 8.240 nan 0.000 0.533 223 G N 1.508 109.527 108.800 -1.301 0.000 2.486 223 G HA2 0.360 4.320 3.960 -0.000 0.000 0.272 223 G HA3 0.360 4.320 3.960 -0.000 0.000 0.272 223 G C 1.036 175.811 174.900 -0.208 0.000 1.426 223 G CA 0.456 45.135 45.100 -0.702 0.000 1.058 223 G HN 0.403 nan 8.290 nan 0.000 0.531 224 T N -3.114 111.477 114.554 0.062 0.000 2.990 224 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 224 T C 0.860 175.665 174.700 0.177 0.000 1.041 224 T CA -0.035 62.128 62.100 0.104 0.000 1.010 224 T CB 0.212 69.111 68.868 0.050 0.000 1.003 224 T HN 0.252 nan 8.240 nan 0.000 0.499 225 Q N 2.107 122.067 119.800 0.266 0.000 2.432 225 Q HA 0.168 4.508 4.340 -0.000 0.000 0.264 225 Q C 0.313 176.396 176.000 0.139 0.000 1.035 225 Q CA 0.636 56.535 55.803 0.160 0.000 0.908 225 Q CB 0.008 28.812 28.738 0.110 0.000 1.280 225 Q HN 0.524 nan 8.270 nan 0.000 0.455 226 D N 1.284 121.735 120.400 0.084 0.000 2.689 226 D HA -0.261 4.379 4.640 -0.000 0.000 0.237 226 D C -0.871 175.486 176.300 0.094 0.000 1.148 226 D CA 1.119 55.178 54.000 0.098 0.000 0.656 226 D CB -1.492 39.355 40.800 0.079 0.000 1.050 226 D HN 0.898 nan 8.370 nan 0.000 0.426 227 N N -1.009 117.743 118.700 0.087 0.000 2.721 227 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 227 N C 0.824 176.364 175.510 0.050 0.000 1.072 227 N CA 1.666 54.750 53.050 0.056 0.000 0.710 227 N CB -1.077 37.418 38.487 0.013 0.000 0.993 227 N HN 0.904 nan 8.380 nan 0.000 0.547 228 G N -1.863 107.008 108.800 0.118 0.000 2.130 228 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 228 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 228 G C 0.760 175.790 174.900 0.217 0.000 0.999 228 G CA 0.446 45.622 45.100 0.128 0.000 0.686 228 G HN 1.492 nan 8.290 nan 0.000 0.515 229 G N -1.729 107.217 108.800 0.242 0.000 2.246 229 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.273 229 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.273 229 G C 1.762 176.718 174.900 0.094 0.000 1.055 229 G CA 1.564 46.761 45.100 0.162 0.000 0.851 229 G HN 2.195 nan 8.290 nan 0.000 0.500 230 V N -3.435 116.482 119.914 0.004 0.000 2.490 230 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 230 V C 2.031 178.051 176.094 -0.124 0.000 1.061 230 V CA 2.562 64.786 62.300 -0.127 0.000 1.064 230 V CB -0.625 30.933 31.823 -0.442 0.000 0.670 230 V HN 0.518 nan 8.190 nan 0.000 0.461 231 H N -0.589 118.495 119.070 0.025 0.000 2.548 231 H HA 0.406 4.962 4.556 0.000 0.000 0.265 231 H C 1.813 177.174 175.328 0.054 0.000 0.969 231 H CA 1.164 57.251 56.048 0.066 0.000 1.155 231 H CB 0.079 29.880 29.762 0.065 0.000 1.394 231 H HN 0.450 nan 8.280 nan 0.000 0.570 232 I N -0.321 120.325 120.570 0.126 0.000 2.685 232 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 232 I C 1.360 177.563 176.117 0.143 0.000 1.102 232 I CA 0.303 61.658 61.300 0.092 0.000 1.442 232 I CB 0.057 38.050 38.000 -0.012 0.000 1.194 232 I HN 0.120 nan 8.210 nan 0.000 0.448 233 N N 1.150 119.960 118.700 0.182 0.000 2.550 233 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 233 N C 1.837 177.528 175.510 0.302 0.000 1.110 233 N CA 1.239 54.452 53.050 0.271 0.000 0.912 233 N CB -0.224 38.453 38.487 0.317 0.000 0.968 233 N HN 0.362 nan 8.380 nan 0.000 0.448 234 S N -0.695 115.126 115.700 0.202 0.000 2.474 234 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 234 S C 2.097 176.761 174.600 0.107 0.000 0.997 234 S CA 0.825 59.114 58.200 0.147 0.000 0.949 234 S CB -0.704 62.565 63.200 0.115 0.000 0.766 234 S HN 0.315 nan 8.310 nan 0.000 0.517 235 G N 2.289 111.167 108.800 0.130 0.000 2.450 235 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 235 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 235 G C 1.305 176.251 174.900 0.076 0.000 1.130 235 G CA 1.014 46.175 45.100 0.102 0.000 0.760 235 G HN 0.609 nan 8.290 nan 0.000 0.557 236 I N 0.624 121.264 120.570 0.116 0.000 2.315 236 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 236 I C 2.344 178.426 176.117 -0.059 0.000 1.117 236 I CA 0.460 61.813 61.300 0.088 0.000 1.404 236 I CB -0.080 38.065 38.000 0.242 0.000 1.071 236 I HN 0.076 nan 8.210 nan 0.000 0.419 237 I N 0.639 121.132 120.570 -0.129 0.000 2.406 237 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 237 I C 2.103 178.142 176.117 -0.129 0.000 1.122 237 I CA 1.185 62.376 61.300 -0.181 0.000 1.431 237 I CB -1.470 36.423 38.000 -0.178 0.000 1.087 237 I HN 0.268 nan 8.210 nan 0.000 0.424 238 N N 1.543 120.204 118.700 -0.065 0.000 2.104 238 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 238 N C 1.825 177.293 175.510 -0.070 0.000 1.024 238 N CA 1.240 54.263 53.050 -0.045 0.000 0.853 238 N CB -0.301 38.199 38.487 0.023 0.000 1.008 238 N HN 0.260 nan 8.380 nan 0.000 0.424 239 K N 1.165 121.513 120.400 -0.087 0.000 2.057 239 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 239 K C 1.800 178.300 176.600 -0.167 0.000 1.049 239 K CA 1.365 57.571 56.287 -0.134 0.000 0.931 239 K CB -0.570 31.838 32.500 -0.154 0.000 0.714 239 K HN 0.112 nan 8.250 nan 0.000 0.440 240 A N 0.511 123.191 122.820 -0.234 0.000 1.908 240 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 240 A C 2.379 179.776 177.584 -0.311 0.000 1.181 240 A CA 2.133 53.950 52.037 -0.366 0.000 0.627 240 A CB -1.094 17.488 19.000 -0.696 0.000 0.818 240 A HN 0.451 nan 8.150 nan 0.000 0.445 241 A N -1.689 120.965 122.820 -0.276 0.000 1.930 241 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 241 A C 2.118 179.534 177.584 -0.280 0.000 1.175 241 A CA 1.567 53.412 52.037 -0.319 0.000 0.627 241 A CB -0.752 17.976 19.000 -0.453 0.000 0.815 241 A HN 0.758 nan 8.150 nan 0.000 0.443 242 Y N 0.593 120.658 120.300 -0.393 0.000 2.181 242 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 242 Y C 1.853 177.420 175.900 -0.555 0.000 1.146 242 Y CA 1.804 59.496 58.100 -0.680 0.000 1.164 242 Y CB -0.306 37.795 38.460 -0.599 0.000 0.982 242 Y HN 0.210 nan 8.280 nan 0.000 0.515 243 L N -0.445 120.547 121.223 -0.385 0.000 2.056 243 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 243 L C 2.449 179.110 176.870 -0.349 0.000 1.078 243 L CA 1.327 55.938 54.840 -0.382 0.000 0.749 243 L CB -0.544 41.400 42.059 -0.192 0.000 0.901 243 L HN 0.249 nan 8.230 nan 0.000 0.433 244 I N -0.946 119.465 120.570 -0.266 0.000 2.208 244 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 244 I C 2.818 178.809 176.117 -0.211 0.000 1.097 244 I CA 1.451 62.651 61.300 -0.166 0.000 1.363 244 I CB -0.241 37.732 38.000 -0.045 0.000 1.051 244 I HN 0.225 nan 8.210 nan 0.000 0.413 245 S N -0.137 115.375 115.700 -0.313 0.000 2.345 245 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 245 S C 1.964 176.335 174.600 -0.382 0.000 1.031 245 S CA 1.135 59.156 58.200 -0.298 0.000 0.984 245 S CB 0.041 63.092 63.200 -0.249 0.000 0.874 245 S HN 0.364 nan 8.310 nan 0.000 0.451 246 Q N 0.158 119.558 119.800 -0.667 0.000 2.373 246 Q HA 0.320 4.660 4.340 -0.000 0.000 0.210 246 Q C 1.257 176.980 176.000 -0.461 0.000 0.913 246 Q CA 0.685 56.097 55.803 -0.652 0.000 0.911 246 Q CB -0.065 27.974 28.738 -1.165 0.000 1.040 246 Q HN 0.628 nan 8.270 nan 0.000 0.521 247 G N -0.232 108.309 108.800 -0.432 0.000 2.756 247 G HA2 0.206 4.166 3.960 -0.000 0.000 0.678 247 G HA3 0.206 4.166 3.960 -0.000 0.000 0.678 247 G C -0.038 174.736 174.900 -0.210 0.000 1.349 247 G CA -0.119 44.831 45.100 -0.251 0.000 0.847 247 G HN 0.719 nan 8.290 nan 0.000 0.548 248 G N -2.135 106.602 108.800 -0.105 0.000 2.359 248 G HA2 0.625 4.585 3.960 -0.000 0.000 0.314 248 G HA3 0.625 4.585 3.960 -0.000 0.000 0.314 248 G C -0.725 174.175 174.900 0.001 0.000 1.364 248 G CA 0.520 45.595 45.100 -0.042 0.000 0.978 248 G HN 1.747 nan 8.290 nan 0.000 0.615 249 T N 0.501 115.074 114.554 0.030 0.000 2.786 249 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 249 T C -0.929 173.834 174.700 0.106 0.000 0.992 249 T CA -0.195 61.937 62.100 0.053 0.000 0.954 249 T CB 1.166 70.047 68.868 0.023 0.000 0.934 249 T HN 0.827 nan 8.240 nan 0.000 0.440 250 H N 1.850 120.928 119.070 0.014 0.000 2.689 250 H HA 0.354 4.910 4.556 -0.000 0.000 0.346 250 H C -0.745 174.648 175.328 0.109 0.000 1.037 250 H CA -1.034 55.016 56.048 0.004 0.000 1.234 250 H CB 0.283 30.086 29.762 0.069 0.000 1.572 250 H HN 0.678 nan 8.280 nan 0.000 0.524 251 Y N 3.077 123.200 120.300 -0.295 0.000 3.491 251 Y HA -0.256 4.294 4.550 -0.000 0.000 0.215 251 Y C 1.664 177.513 175.900 -0.086 0.000 1.219 251 Y CA 1.673 59.631 58.100 -0.236 0.000 1.485 251 Y CB -1.551 36.727 38.460 -0.304 0.000 1.450 251 Y HN 1.119 nan 8.280 nan 0.000 0.603 252 G N -2.165 106.654 108.800 0.032 0.000 2.179 252 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 252 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 252 G C -0.067 174.867 174.900 0.057 0.000 0.977 252 G CA 0.006 45.129 45.100 0.040 0.000 0.641 252 G HN 0.655 nan 8.290 nan 0.000 0.533 253 V N 1.413 121.380 119.914 0.088 0.000 2.394 253 V HA 0.654 4.774 4.120 -0.000 0.000 0.282 253 V C 0.475 176.614 176.094 0.074 0.000 1.031 253 V CA -0.249 62.103 62.300 0.086 0.000 0.881 253 V CB 1.751 33.644 31.823 0.117 0.000 0.982 253 V HN 0.298 nan 8.190 nan 0.000 0.451 254 S N 3.641 119.369 115.700 0.046 0.000 2.508 254 S HA 0.688 5.158 4.470 -0.000 0.000 0.284 254 S C -0.358 174.250 174.600 0.014 0.000 1.192 254 S CA -0.508 57.708 58.200 0.026 0.000 1.070 254 S CB 1.607 64.815 63.200 0.012 0.000 1.004 254 S HN 0.486 nan 8.310 nan 0.000 0.493 255 V N 3.239 123.149 119.914 -0.006 0.000 2.588 255 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 255 V C -0.177 175.883 176.094 -0.058 0.000 1.042 255 V CA -0.888 61.394 62.300 -0.029 0.000 0.877 255 V CB 1.841 33.635 31.823 -0.048 0.000 0.996 255 V HN 0.659 nan 8.190 nan 0.000 0.425 256 V N 4.545 124.425 119.914 -0.056 0.000 2.432 256 V HA 0.764 4.884 4.120 -0.000 0.000 0.275 256 V C 0.858 176.893 176.094 -0.099 0.000 1.043 256 V CA 0.155 62.413 62.300 -0.071 0.000 0.925 256 V CB 1.001 32.792 31.823 -0.053 0.000 0.985 256 V HN 1.058 nan 8.190 nan 0.000 0.466 257 G N 5.363 114.085 108.800 -0.130 0.000 2.432 257 G HA2 0.311 4.271 3.960 -0.000 0.000 0.239 257 G HA3 0.311 4.271 3.960 -0.000 0.000 0.239 257 G C 0.510 175.331 174.900 -0.131 0.000 1.291 257 G CA 0.211 45.212 45.100 -0.165 0.000 0.863 257 G HN 1.411 nan 8.290 nan 0.000 0.560 258 I N -0.201 120.291 120.570 -0.131 0.000 4.154 258 I HA 0.544 4.714 4.170 -0.000 0.000 0.334 258 I C 0.821 176.875 176.117 -0.105 0.000 1.371 258 I CA 0.056 61.284 61.300 -0.121 0.000 1.110 258 I CB -0.108 37.806 38.000 -0.142 0.000 1.085 258 I HN 0.947 nan 8.210 nan 0.000 0.398 259 G N 1.925 110.661 108.800 -0.106 0.000 2.662 259 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G C 0.064 174.933 174.900 -0.052 0.000 1.271 259 G CA -0.237 44.814 45.100 -0.082 0.000 0.816 259 G HN 0.286 nan 8.290 nan 0.000 0.608 260 R N -0.152 120.317 120.500 -0.052 0.000 2.075 260 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 260 R C 2.103 178.410 176.300 0.011 0.000 1.126 260 R CA 1.853 57.929 56.100 -0.040 0.000 0.963 260 R CB -0.221 29.982 30.300 -0.163 0.000 0.858 260 R HN 0.622 nan 8.270 nan 0.000 0.435 261 D N 0.582 120.992 120.400 0.018 0.000 2.117 261 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 261 D C 1.665 178.038 176.300 0.121 0.000 0.987 261 D CA 1.383 55.423 54.000 0.066 0.000 0.829 261 D CB -0.028 40.800 40.800 0.047 0.000 0.961 261 D HN 0.227 nan 8.370 nan 0.000 0.460 262 K N 0.102 120.560 120.400 0.096 0.000 2.103 262 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 262 K C 2.079 178.807 176.600 0.214 0.000 1.052 262 K CA 0.176 56.557 56.287 0.157 0.000 0.945 262 K CB -0.124 32.375 32.500 -0.001 0.000 0.722 262 K HN 0.029 nan 8.250 nan 0.000 0.443 263 L N 1.300 122.610 121.223 0.145 0.000 1.990 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 263 L C 2.138 179.174 176.870 0.278 0.000 1.072 263 L CA 2.242 57.191 54.840 0.182 0.000 0.755 263 L CB -1.097 40.983 42.059 0.035 0.000 0.889 263 L HN 0.189 nan 8.230 nan 0.000 0.432 264 G N -1.050 107.881 108.800 0.219 0.000 2.418 264 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G C 1.689 176.950 174.900 0.601 0.000 1.158 264 G CA 0.977 46.299 45.100 0.371 0.000 0.771 264 G HN 0.405 nan 8.290 nan 0.000 0.545 265 K N -0.085 120.598 120.400 0.471 0.000 2.057 265 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 265 K C 2.380 179.237 176.600 0.429 0.000 1.050 265 K CA 0.742 57.300 56.287 0.453 0.000 0.935 265 K CB -0.222 32.480 32.500 0.338 0.000 0.715 265 K HN 0.345 nan 8.250 nan 0.000 0.439 266 I N -0.540 120.279 120.570 0.416 0.000 2.252 266 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 266 I C 1.604 177.892 176.117 0.285 0.000 1.102 266 I CA 1.074 62.574 61.300 0.332 0.000 1.385 266 I CB -0.100 38.094 38.000 0.323 0.000 1.064 266 I HN 0.051 nan 8.210 nan 0.000 0.414 267 F N -0.373 119.744 119.950 0.279 0.000 2.259 267 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 267 F C 2.393 178.404 175.800 0.351 0.000 1.088 267 F CA 1.283 59.457 58.000 0.290 0.000 1.358 267 F CB -0.684 38.452 39.000 0.227 0.000 1.040 267 F HN 0.042 nan 8.300 nan 0.000 0.505 268 Y N 0.794 121.369 120.300 0.457 0.000 2.242 268 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 268 Y C 2.680 178.623 175.900 0.072 0.000 1.137 268 Y CA 1.683 59.879 58.100 0.161 0.000 1.181 268 Y CB -0.385 37.996 38.460 -0.131 0.000 0.989 268 Y HN -0.065 nan 8.280 nan 0.000 0.527 269 R N 0.174 120.763 120.500 0.149 0.000 2.075 269 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 269 R C 2.344 178.620 176.300 -0.040 0.000 1.126 269 R CA 1.254 57.368 56.100 0.023 0.000 0.963 269 R CB -0.521 29.860 30.300 0.135 0.000 0.858 269 R HN 0.402 nan 8.270 nan 0.000 0.435 270 A N 1.141 123.992 122.820 0.051 0.000 1.902 270 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 270 A C 2.043 179.624 177.584 -0.004 0.000 1.181 270 A CA 1.348 53.434 52.037 0.082 0.000 0.623 270 A CB -0.656 18.310 19.000 -0.057 0.000 0.818 270 A HN 0.402 nan 8.150 nan 0.000 0.443 271 L N 0.415 121.608 121.223 -0.050 0.000 2.046 271 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 271 L C 2.590 179.342 176.870 -0.197 0.000 1.077 271 L CA 2.986 57.773 54.840 -0.088 0.000 0.747 271 L CB -0.731 41.276 42.059 -0.087 0.000 0.896 271 L HN 0.546 nan 8.230 nan 0.000 0.432 272 T N -4.639 109.699 114.554 -0.359 0.000 3.067 272 T HA 0.018 4.367 4.350 -0.000 0.000 0.257 272 T C 1.554 176.077 174.700 -0.295 0.000 1.105 272 T CA 0.506 62.385 62.100 -0.368 0.000 1.104 272 T CB 0.006 68.528 68.868 -0.578 0.000 0.925 272 T HN 0.438 nan 8.240 nan 0.000 0.498 273 Q N -0.887 118.707 119.800 -0.344 0.000 2.422 273 Q HA 0.226 4.566 4.340 -0.000 0.000 0.255 273 Q C 0.732 176.401 176.000 -0.551 0.000 0.864 273 Q CA 0.536 56.025 55.803 -0.522 0.000 0.968 273 Q CB 0.431 28.637 28.738 -0.886 0.000 1.130 273 Q HN 0.632 nan 8.270 nan 0.000 0.556 274 Y N -0.112 120.142 120.300 -0.077 0.000 2.423 274 Y HA 0.304 4.854 4.550 -0.000 0.000 0.257 274 Y C 0.943 176.809 175.900 -0.056 0.000 1.087 274 Y CA -0.339 57.722 58.100 -0.064 0.000 1.258 274 Y CB 0.842 39.257 38.460 -0.074 0.000 1.237 274 Y HN -0.115 nan 8.280 nan 0.000 0.517 275 L N 1.065 122.334 121.223 0.077 0.000 2.453 275 L HA 0.366 4.705 4.340 -0.000 0.000 0.261 275 L C 0.639 177.527 176.870 0.030 0.000 1.179 275 L CA -0.122 54.748 54.840 0.051 0.000 0.813 275 L CB 0.968 43.052 42.059 0.042 0.000 1.110 275 L HN 0.143 nan 8.230 nan 0.000 0.466 276 T N -2.287 112.288 114.554 0.034 0.000 2.887 276 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 276 T C -2.301 172.419 174.700 0.034 0.000 1.087 276 T CA -1.840 60.275 62.100 0.025 0.000 1.009 276 T CB 1.938 70.820 68.868 0.023 0.000 1.203 276 T HN 0.212 nan 8.240 nan 0.000 0.518 277 P HA -0.072 nan 4.420 nan 0.000 0.217 277 P C 1.272 178.601 177.300 0.048 0.000 1.148 277 P CA 1.566 64.689 63.100 0.037 0.000 0.828 277 P CB -0.151 31.565 31.700 0.026 0.000 0.783 278 T N -6.030 108.548 114.554 0.040 0.000 3.134 278 T HA 0.239 4.589 4.350 -0.000 0.000 0.260 278 T C 0.603 175.331 174.700 0.047 0.000 1.027 278 T CA -0.375 61.749 62.100 0.041 0.000 0.913 278 T CB -0.683 68.201 68.868 0.027 0.000 1.046 278 T HN -0.174 nan 8.240 nan 0.000 0.553 279 S N 3.937 119.671 115.700 0.057 0.000 2.558 279 S HA 0.251 4.721 4.470 -0.000 0.000 0.291 279 S C 0.587 175.246 174.600 0.099 0.000 1.306 279 S CA -0.413 57.826 58.200 0.065 0.000 1.056 279 S CB 0.082 63.323 63.200 0.069 0.000 0.836 279 S HN 0.879 nan 8.310 nan 0.000 0.504 280 N N 0.888 119.646 118.700 0.098 0.000 2.741 280 N HA 0.411 5.151 4.740 -0.000 0.000 0.310 280 N C 0.367 176.047 175.510 0.283 0.000 1.295 280 N CA -0.977 52.162 53.050 0.149 0.000 0.893 280 N CB -0.240 38.279 38.487 0.054 0.000 1.247 280 N HN 0.270 nan 8.380 nan 0.000 0.596 281 F N -0.341 119.633 119.950 0.041 0.000 2.126 281 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 281 F C 2.702 178.446 175.800 -0.092 0.000 1.096 281 F CA 1.308 59.323 58.000 0.026 0.000 1.255 281 F CB -1.258 37.772 39.000 0.049 0.000 0.997 281 F HN 0.627 nan 8.300 nan 0.000 0.479 282 S N -0.589 115.161 115.700 0.083 0.000 2.402 282 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 282 S C 1.906 176.441 174.600 -0.110 0.000 1.021 282 S CA 1.244 59.400 58.200 -0.074 0.000 0.974 282 S CB -0.228 62.922 63.200 -0.085 0.000 0.800 282 S HN 0.511 nan 8.310 nan 0.000 0.484 283 Q N -0.109 119.664 119.800 -0.045 0.000 2.172 283 Q HA 0.035 4.375 4.340 -0.000 0.000 0.200 283 Q C 2.124 178.056 176.000 -0.113 0.000 0.964 283 Q CA 1.147 56.908 55.803 -0.070 0.000 0.855 283 Q CB -0.243 28.484 28.738 -0.017 0.000 0.918 283 Q HN 0.541 nan 8.270 nan 0.000 0.444 284 L N 0.957 122.129 121.223 -0.085 0.000 2.083 284 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 284 L C 2.297 178.922 176.870 -0.409 0.000 1.083 284 L CA 1.774 56.530 54.840 -0.141 0.000 0.752 284 L CB -0.377 41.674 42.059 -0.014 0.000 0.899 284 L HN 0.047 nan 8.230 nan 0.000 0.433 285 R N -0.331 119.793 120.500 -0.626 0.000 2.083 285 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 285 R C 2.158 178.114 176.300 -0.573 0.000 1.137 285 R CA 1.549 57.016 56.100 -1.054 0.000 0.951 285 R CB -0.492 29.252 30.300 -0.926 0.000 0.851 285 R HN 0.511 nan 8.270 nan 0.000 0.434 286 A N 0.607 123.205 122.820 -0.370 0.000 1.933 286 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 286 A C 2.327 179.720 177.584 -0.318 0.000 1.175 286 A CA 1.692 53.557 52.037 -0.286 0.000 0.628 286 A CB -0.662 18.208 19.000 -0.217 0.000 0.814 286 A HN 0.575 nan 8.150 nan 0.000 0.444 287 A N -0.273 122.366 122.820 -0.302 0.000 1.898 287 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 287 A C 2.485 179.908 177.584 -0.269 0.000 1.181 287 A CA 1.834 53.695 52.037 -0.294 0.000 0.620 287 A CB -0.918 18.012 19.000 -0.118 0.000 0.819 287 A HN 0.987 nan 8.150 nan 0.000 0.442 288 A N -0.571 122.070 122.820 -0.298 0.000 1.898 288 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 288 A C 2.216 179.713 177.584 -0.145 0.000 1.181 288 A CA 1.675 53.557 52.037 -0.259 0.000 0.620 288 A CB -0.879 17.935 19.000 -0.310 0.000 0.819 288 A HN 0.345 nan 8.150 nan 0.000 0.442 289 V N -0.063 119.742 119.914 -0.182 0.000 2.343 289 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 289 V C 2.768 178.789 176.094 -0.122 0.000 1.051 289 V CA 2.404 64.633 62.300 -0.117 0.000 1.036 289 V CB -0.684 31.053 31.823 -0.143 0.000 0.654 289 V HN 0.728 nan 8.190 nan 0.000 0.451 290 Q N 0.265 119.926 119.800 -0.232 0.000 2.119 290 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 290 Q C 2.266 178.181 176.000 -0.141 0.000 0.972 290 Q CA 2.205 57.840 55.803 -0.279 0.000 0.847 290 Q CB -0.386 27.988 28.738 -0.606 0.000 0.903 290 Q HN 0.618 nan 8.270 nan 0.000 0.433 291 S N 0.044 115.703 115.700 -0.069 0.000 2.368 291 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 291 S C 1.932 176.592 174.600 0.100 0.000 1.029 291 S CA 0.954 59.229 58.200 0.125 0.000 0.988 291 S CB -0.559 62.731 63.200 0.151 0.000 0.838 291 S HN 0.600 nan 8.310 nan 0.000 0.462 292 A N 1.245 124.129 122.820 0.107 0.000 1.930 292 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 292 A C 2.298 179.990 177.584 0.180 0.000 1.175 292 A CA 1.886 54.062 52.037 0.231 0.000 0.627 292 A CB -1.228 17.901 19.000 0.215 0.000 0.815 292 A HN 0.451 nan 8.150 nan 0.000 0.443 293 T N 0.351 114.951 114.554 0.077 0.000 2.674 293 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 293 T C 1.554 176.269 174.700 0.025 0.000 1.039 293 T CA 1.638 63.765 62.100 0.046 0.000 1.150 293 T CB -0.460 68.406 68.868 -0.003 0.000 0.864 293 T HN 0.482 nan 8.240 nan 0.000 0.427 294 D N 1.144 121.555 120.400 0.019 0.000 2.116 294 D HA -0.065 4.575 4.640 -0.000 0.000 0.193 294 D C 2.078 178.333 176.300 -0.075 0.000 0.998 294 D CA 1.015 55.019 54.000 0.006 0.000 0.836 294 D CB -0.409 40.428 40.800 0.061 0.000 0.951 294 D HN 0.335 nan 8.370 nan 0.000 0.449 295 L N -1.399 119.725 121.223 -0.165 0.000 2.179 295 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 295 L C 1.296 177.768 176.870 -0.664 0.000 1.096 295 L CA 0.844 55.387 54.840 -0.496 0.000 0.779 295 L CB -0.087 41.437 42.059 -0.892 0.000 0.922 295 L HN 0.074 nan 8.230 nan 0.000 0.443 296 Y N -0.776 119.546 120.300 0.038 0.000 2.563 296 Y HA 0.496 5.046 4.550 -0.000 0.000 0.250 296 Y C 0.890 176.802 175.900 0.020 0.000 1.126 296 Y CA -0.231 57.886 58.100 0.029 0.000 1.231 296 Y CB 0.706 39.184 38.460 0.030 0.000 1.288 296 Y HN 0.048 nan 8.280 nan 0.000 0.537 297 G N 0.553 109.419 108.800 0.110 0.000 2.907 297 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 297 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 297 G C 0.612 175.556 174.900 0.073 0.000 1.115 297 G CA -0.180 44.966 45.100 0.077 0.000 0.760 297 G HN 0.366 nan 8.290 nan 0.000 0.620 298 S N -0.283 115.442 115.700 0.041 0.000 2.465 298 S HA -0.058 4.412 4.470 -0.000 0.000 0.241 298 S C 1.895 176.512 174.600 0.029 0.000 1.000 298 S CA 2.178 60.395 58.200 0.029 0.000 0.964 298 S CB -0.157 63.050 63.200 0.011 0.000 0.763 298 S HN 2.206 nan 8.310 nan 0.000 0.512 299 T N -0.017 114.557 114.554 0.033 0.000 3.215 299 T HA 0.372 4.722 4.350 -0.000 0.000 0.271 299 T C 0.445 175.163 174.700 0.030 0.000 1.012 299 T CA -0.119 61.996 62.100 0.025 0.000 0.899 299 T CB -0.241 68.639 68.868 0.019 0.000 1.089 299 T HN 0.437 nan 8.240 nan 0.000 0.552 300 S N 0.615 116.343 115.700 0.047 0.000 2.603 300 S HA 0.225 4.695 4.470 -0.000 0.000 0.268 300 S C 1.313 175.921 174.600 0.014 0.000 1.317 300 S CA -0.515 57.712 58.200 0.045 0.000 1.012 300 S CB 1.518 64.777 63.200 0.098 0.000 0.926 300 S HN 0.236 nan 8.310 nan 0.000 0.539 301 Q N 0.803 120.594 119.800 -0.014 0.000 2.170 301 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 301 Q C 1.570 177.541 176.000 -0.048 0.000 0.976 301 Q CA 2.042 57.826 55.803 -0.033 0.000 0.858 301 Q CB -0.592 28.113 28.738 -0.054 0.000 0.907 301 Q HN 0.866 nan 8.270 nan 0.000 0.433 302 E N -0.759 119.389 120.200 -0.088 0.000 2.058 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 302 E C 1.968 178.568 176.600 -0.001 0.000 0.997 302 E CA 1.552 57.882 56.400 -0.116 0.000 0.801 302 E CB -0.365 29.145 29.700 -0.316 0.000 0.746 302 E HN 0.204 nan 8.360 nan 0.000 0.450 303 V N 0.801 120.738 119.914 0.038 0.000 2.407 303 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 303 V C 2.167 178.283 176.094 0.036 0.000 1.055 303 V CA 1.733 64.064 62.300 0.053 0.000 1.049 303 V CB -0.804 31.050 31.823 0.052 0.000 0.662 303 V HN 0.362 nan 8.190 nan 0.000 0.455 304 A N -0.350 122.482 122.820 0.020 0.000 1.877 304 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 304 A C 2.482 180.079 177.584 0.023 0.000 1.186 304 A CA 2.325 54.372 52.037 0.017 0.000 0.620 304 A CB -0.708 18.296 19.000 0.006 0.000 0.822 304 A HN 0.514 nan 8.150 nan 0.000 0.443 305 S N -0.532 115.174 115.700 0.009 0.000 2.402 305 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 305 S C 1.847 176.474 174.600 0.045 0.000 1.021 305 S CA 1.246 59.449 58.200 0.005 0.000 0.974 305 S CB -0.373 62.809 63.200 -0.030 0.000 0.800 305 S HN 0.332 nan 8.310 nan 0.000 0.484 306 V N 1.875 121.839 119.914 0.084 0.000 2.343 306 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 306 V C 2.291 178.534 176.094 0.248 0.000 1.051 306 V CA 1.650 64.060 62.300 0.183 0.000 1.036 306 V CB -0.490 31.439 31.823 0.176 0.000 0.654 306 V HN 0.414 nan 8.190 nan 0.000 0.451 307 K N -0.662 119.824 120.400 0.144 0.000 2.026 307 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 307 K C 2.357 179.040 176.600 0.137 0.000 1.048 307 K CA 1.326 57.692 56.287 0.133 0.000 0.929 307 K CB -0.216 32.320 32.500 0.061 0.000 0.713 307 K HN 0.397 nan 8.250 nan 0.000 0.439 308 Q N 0.032 119.885 119.800 0.088 0.000 2.084 308 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 308 Q C 2.208 178.249 176.000 0.069 0.000 0.978 308 Q CA 1.569 57.413 55.803 0.069 0.000 0.844 308 Q CB -0.240 28.521 28.738 0.038 0.000 0.898 308 Q HN 0.335 nan 8.270 nan 0.000 0.426 309 A N 0.134 122.976 122.820 0.037 0.000 1.877 309 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 309 A C 1.902 179.427 177.584 -0.098 0.000 1.186 309 A CA 1.246 53.245 52.037 -0.062 0.000 0.620 309 A CB -0.837 18.072 19.000 -0.151 0.000 0.822 309 A HN 0.280 nan 8.150 nan 0.000 0.443 310 F N 0.425 120.387 119.950 0.021 0.000 2.186 310 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 310 F C 2.091 177.891 175.800 -0.000 0.000 1.090 310 F CA 1.514 59.513 58.000 -0.001 0.000 1.307 310 F CB -0.265 38.719 39.000 -0.027 0.000 1.019 310 F HN 0.184 nan 8.300 nan 0.000 0.489 311 D N 0.166 120.676 120.400 0.183 0.000 2.117 311 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 311 D C 2.340 178.716 176.300 0.127 0.000 0.987 311 D CA 1.398 55.471 54.000 0.122 0.000 0.829 311 D CB -0.585 40.276 40.800 0.101 0.000 0.961 311 D HN 0.225 nan 8.370 nan 0.000 0.460 312 A N 0.504 123.407 122.820 0.140 0.000 2.019 312 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 312 A C 2.146 179.912 177.584 0.303 0.000 1.164 312 A CA 1.646 53.819 52.037 0.227 0.000 0.644 312 A CB -0.423 18.724 19.000 0.246 0.000 0.805 312 A HN 0.258 nan 8.150 nan 0.000 0.449 313 V N -4.118 115.876 119.914 0.133 0.000 3.596 313 V HA 0.550 4.670 4.120 -0.000 0.000 0.289 313 V C 1.216 177.073 176.094 -0.395 0.000 1.336 313 V CA 0.521 62.820 62.300 -0.000 0.000 1.137 313 V CB -0.867 30.968 31.823 0.020 0.000 0.966 313 V HN 1.429 nan 8.190 nan 0.000 0.428 314 G N 0.074 108.719 108.800 -0.258 0.000 2.143 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 314 G C 0.012 174.828 174.900 -0.139 0.000 0.991 314 G CA 0.118 45.053 45.100 -0.276 0.000 0.689 314 G HN 0.849 nan 8.290 nan 0.000 0.522 315 V N 1.414 121.290 119.914 -0.062 0.000 2.333 315 V HA 0.543 4.663 4.120 -0.000 0.000 0.274 315 V C 0.335 176.396 176.094 -0.055 0.000 1.028 315 V CA -0.649 61.584 62.300 -0.110 0.000 0.851 315 V CB 1.466 33.362 31.823 0.122 0.000 1.000 315 V HN 0.218 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.318 120.400 -0.136 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 316 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543