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 1kjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.096 176.117 -0.034 0.000 1.063 1 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 1 I CB 0.000 37.808 38.000 -0.320 0.000 1.214 2 T N 2.239 116.769 114.554 -0.040 0.000 2.771 2 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 2 T C 0.178 174.865 174.700 -0.022 0.000 0.954 2 T CA 0.319 62.410 62.100 -0.014 0.000 1.045 2 T CB 0.848 69.709 68.868 -0.011 0.000 0.917 2 T HN 1.214 nan 8.240 nan 0.000 0.484 3 G N 1.767 110.569 108.800 0.003 0.000 2.490 3 G HA2 0.503 4.463 3.960 -0.000 0.000 0.308 3 G HA3 0.503 4.463 3.960 -0.000 0.000 0.308 3 G C -1.177 173.754 174.900 0.052 0.000 1.286 3 G CA -0.725 44.382 45.100 0.012 0.000 0.825 3 G HN 0.539 nan 8.290 nan 0.000 0.479 4 T N 1.455 116.068 114.554 0.098 0.000 2.767 4 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 4 T C 0.334 175.121 174.700 0.145 0.000 0.963 4 T CA -0.057 62.119 62.100 0.126 0.000 1.019 4 T CB 1.217 70.191 68.868 0.177 0.000 0.923 4 T HN 0.476 nan 8.240 nan 0.000 0.468 5 S N 2.757 118.517 115.700 0.101 0.000 2.531 5 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 5 S C 0.552 175.218 174.600 0.111 0.000 1.305 5 S CA -0.389 57.867 58.200 0.093 0.000 1.058 5 S CB 0.852 64.081 63.200 0.048 0.000 0.899 5 S HN 0.805 nan 8.310 nan 0.000 0.493 6 T N 1.743 116.378 114.554 0.135 0.000 2.647 6 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 6 T C -1.653 173.112 174.700 0.107 0.000 1.126 6 T CA -0.502 61.676 62.100 0.130 0.000 1.040 6 T CB 0.994 69.978 68.868 0.194 0.000 1.472 6 T HN 0.291 nan 8.240 nan 0.000 0.500 7 V N 1.445 121.408 119.914 0.082 0.000 2.531 7 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 7 V C 0.750 176.867 176.094 0.040 0.000 1.034 7 V CA -0.382 61.951 62.300 0.055 0.000 0.865 7 V CB 1.279 33.123 31.823 0.034 0.000 0.995 7 V HN 1.083 nan 8.190 nan 0.000 0.424 8 G N 2.034 110.861 108.800 0.044 0.000 2.667 8 G HA2 0.731 4.691 3.960 -0.000 0.000 0.310 8 G HA3 0.731 4.691 3.960 -0.000 0.000 0.310 8 G C -1.352 173.558 174.900 0.016 0.000 1.259 8 G CA -0.752 44.380 45.100 0.054 0.000 1.019 8 G HN 0.732 nan 8.290 nan 0.000 0.496 9 V N -0.882 119.042 119.914 0.016 0.000 2.925 9 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 9 V C 0.134 176.031 176.094 -0.327 0.000 1.104 9 V CA 0.552 62.801 62.300 -0.085 0.000 0.954 9 V CB 1.776 33.612 31.823 0.021 0.000 1.022 9 V HN 1.571 nan 8.190 nan 0.000 0.427 10 G N 4.893 113.413 108.800 -0.467 0.000 2.606 10 G HA2 0.606 4.566 3.960 -0.000 0.000 0.300 10 G HA3 0.606 4.566 3.960 -0.000 0.000 0.300 10 G C -1.773 172.868 174.900 -0.431 0.000 1.360 10 G CA -0.974 43.672 45.100 -0.756 0.000 0.783 10 G HN 0.725 nan 8.290 nan 0.000 0.484 11 R N -0.597 119.744 120.500 -0.265 0.000 2.562 11 R HA 0.598 4.938 4.340 -0.000 0.000 0.298 11 R C 0.421 176.658 176.300 -0.105 0.000 0.961 11 R CA -0.452 55.619 56.100 -0.047 0.000 0.881 11 R CB 2.117 32.519 30.300 0.169 0.000 1.159 11 R HN 0.716 nan 8.270 nan 0.000 0.450 12 G N 0.316 109.039 108.800 -0.129 0.000 2.563 12 G HA2 0.193 4.153 3.960 -0.000 0.000 0.283 12 G HA3 0.193 4.153 3.960 -0.000 0.000 0.283 12 G C 1.034 175.900 174.900 -0.058 0.000 1.309 12 G CA -0.619 44.395 45.100 -0.144 0.000 1.022 12 G HN 0.323 nan 8.290 nan 0.000 0.501 13 V N -0.047 119.841 119.914 -0.044 0.000 2.392 13 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 13 V C 2.472 178.582 176.094 0.026 0.000 1.059 13 V CA 1.419 63.722 62.300 0.004 0.000 1.051 13 V CB -0.582 31.251 31.823 0.017 0.000 0.658 13 V HN 0.454 nan 8.190 nan 0.000 0.455 14 L N 0.215 121.451 121.223 0.022 0.000 2.627 14 L HA 0.307 4.647 4.340 -0.000 0.000 0.232 14 L C 1.698 178.579 176.870 0.019 0.000 1.150 14 L CA 0.739 55.594 54.840 0.026 0.000 0.917 14 L CB -0.563 41.514 42.059 0.030 0.000 1.104 14 L HN 0.554 nan 8.230 nan 0.000 0.445 15 G N 0.561 109.371 108.800 0.017 0.000 2.159 15 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 15 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 15 G C -0.014 174.897 174.900 0.018 0.000 0.977 15 G CA 0.330 45.447 45.100 0.028 0.000 0.652 15 G HN 0.555 nan 8.290 nan 0.000 0.531 16 D N 0.112 120.504 120.400 -0.013 0.000 2.255 16 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 16 D C 0.230 176.497 176.300 -0.054 0.000 1.078 16 D CA -0.398 53.582 54.000 -0.033 0.000 0.896 16 D CB 1.150 41.915 40.800 -0.057 0.000 1.194 16 D HN 0.438 nan 8.370 nan 0.000 0.429 17 Q N 1.028 120.813 119.800 -0.025 0.000 2.261 17 Q HA 0.278 4.618 4.340 -0.000 0.000 0.252 17 Q C -0.585 175.345 176.000 -0.118 0.000 0.915 17 Q CA -0.624 55.173 55.803 -0.009 0.000 0.915 17 Q CB 0.774 29.569 28.738 0.094 0.000 1.204 17 Q HN 0.565 nan 8.270 nan 0.000 0.421 18 K N 2.252 122.540 120.400 -0.187 0.000 2.556 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 18 K C -1.266 175.228 176.600 -0.177 0.000 0.966 18 K CA -0.971 55.154 56.287 -0.270 0.000 0.865 18 K CB 1.045 33.152 32.500 -0.655 0.000 1.444 18 K HN 0.471 nan 8.250 nan 0.000 0.433 19 N N 1.695 120.351 118.700 -0.073 0.000 2.498 19 N HA 0.472 5.212 4.740 -0.000 0.000 0.287 19 N C -0.220 175.320 175.510 0.051 0.000 1.097 19 N CA -0.426 52.619 53.050 -0.008 0.000 0.973 19 N CB 1.225 39.731 38.487 0.031 0.000 1.153 19 N HN 0.575 nan 8.380 nan 0.000 0.472 20 I N -1.317 119.250 120.570 -0.005 0.000 2.730 20 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 20 I C -0.551 175.578 176.117 0.019 0.000 1.089 20 I CA -1.086 60.225 61.300 0.019 0.000 1.041 20 I CB 1.978 39.915 38.000 -0.106 0.000 1.235 20 I HN 0.053 nan 8.210 nan 0.000 0.423 21 N N 4.118 122.849 118.700 0.051 0.000 2.430 21 N HA 0.331 5.071 4.740 -0.000 0.000 0.265 21 N C -0.193 175.386 175.510 0.116 0.000 1.100 21 N CA 0.073 53.156 53.050 0.055 0.000 0.961 21 N CB 1.625 40.106 38.487 -0.010 0.000 1.075 21 N HN 0.883 nan 8.380 nan 0.000 0.478 22 T N -1.423 113.196 114.554 0.109 0.000 2.858 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 22 T C -0.176 174.642 174.700 0.196 0.000 1.052 22 T CA -0.700 61.492 62.100 0.154 0.000 1.009 22 T CB 1.716 70.730 68.868 0.244 0.000 1.241 22 T HN 0.179 nan 8.240 nan 0.000 0.542 23 T N 1.371 116.081 114.554 0.260 0.000 2.881 23 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 23 T C -1.920 172.986 174.700 0.344 0.000 1.000 23 T CA -0.457 61.790 62.100 0.246 0.000 0.978 23 T CB 0.969 69.930 68.868 0.154 0.000 0.997 23 T HN 0.626 nan 8.240 nan 0.000 0.443 24 Y N 2.204 122.566 120.300 0.104 0.000 2.328 24 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 24 Y C -0.009 175.881 175.900 -0.016 0.000 1.008 24 Y CA -0.778 57.275 58.100 -0.079 0.000 1.129 24 Y CB 1.345 39.674 38.460 -0.218 0.000 1.185 24 Y HN 0.587 nan 8.280 nan 0.000 0.476 25 S N 4.629 119.969 115.700 -0.600 0.000 2.441 25 S HA 0.345 4.815 4.470 -0.000 0.000 0.187 25 S C 0.016 174.380 174.600 -0.393 0.000 0.917 25 S CA 0.312 58.228 58.200 -0.474 0.000 1.078 25 S CB -0.426 62.711 63.200 -0.104 0.000 1.379 25 S HN 1.028 nan 8.310 nan 0.000 0.399 26 T N 1.850 115.942 114.554 -0.769 0.000 13.029 26 T HA -0.249 4.101 4.350 -0.000 0.000 0.417 26 T C -0.072 174.367 174.700 -0.435 0.000 1.457 26 T CA 2.043 63.874 62.100 -0.448 0.000 2.388 26 T CB -1.426 67.332 68.868 -0.184 0.000 2.799 26 T HN 0.661 nan 8.240 nan 0.000 0.661 27 Y N -0.499 119.645 120.300 -0.261 0.000 2.631 27 Y HA 0.637 5.187 4.550 -0.000 0.000 0.328 27 Y C -0.235 175.475 175.900 -0.317 0.000 1.118 27 Y CA -1.118 56.816 58.100 -0.277 0.000 1.206 27 Y CB 0.898 39.049 38.460 -0.516 0.000 1.337 27 Y HN 0.235 nan 8.280 nan 0.000 0.515 28 Y N 0.700 121.076 120.300 0.127 0.000 2.335 28 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 28 Y C -1.057 174.875 175.900 0.053 0.000 0.987 28 Y CA -0.757 57.472 58.100 0.215 0.000 1.140 28 Y CB 0.451 39.055 38.460 0.239 0.000 1.173 28 Y HN 0.372 nan 8.280 nan 0.000 0.486 29 Y N 2.239 122.742 120.300 0.339 0.000 2.457 29 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 29 Y C -0.047 175.922 175.900 0.114 0.000 1.119 29 Y CA -1.186 57.052 58.100 0.230 0.000 1.143 29 Y CB 1.166 39.701 38.460 0.125 0.000 1.230 29 Y HN 0.400 nan 8.280 nan 0.000 0.469 30 L N 3.308 124.621 121.223 0.150 0.000 2.384 30 L HA 0.201 4.541 4.340 -0.000 0.000 0.258 30 L C -0.348 176.398 176.870 -0.206 0.000 1.266 30 L CA 0.294 54.912 54.840 -0.370 0.000 1.162 30 L CB -0.323 41.358 42.059 -0.630 0.000 1.375 30 L HN 0.568 nan 8.230 nan 0.000 0.420 31 Q N 1.858 121.626 119.800 -0.053 0.000 2.294 31 Q HA 0.179 4.519 4.340 -0.000 0.000 0.264 31 Q C -1.397 174.545 176.000 -0.096 0.000 0.992 31 Q CA -0.705 54.999 55.803 -0.164 0.000 0.747 31 Q CB 2.155 30.791 28.738 -0.171 0.000 1.262 31 Q HN 0.267 nan 8.270 nan 0.000 0.452 32 D N 3.038 123.344 120.400 -0.157 0.000 2.412 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 32 D C -0.095 176.053 176.300 -0.253 0.000 1.093 32 D CA -0.232 53.670 54.000 -0.163 0.000 0.850 32 D CB 0.903 41.536 40.800 -0.278 0.000 1.046 32 D HN 0.544 nan 8.370 nan 0.000 0.507 33 N N 1.926 120.528 118.700 -0.163 0.000 2.336 33 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 33 N C 1.309 176.747 175.510 -0.122 0.000 1.113 33 N CA 0.309 53.276 53.050 -0.137 0.000 0.858 33 N CB 0.469 38.914 38.487 -0.069 0.000 0.970 33 N HN 0.536 nan 8.380 nan 0.000 0.471 34 T N -2.059 112.410 114.554 -0.141 0.000 3.100 34 T HA 0.159 4.509 4.350 -0.000 0.000 0.253 34 T C 0.785 175.370 174.700 -0.191 0.000 1.118 34 T CA 0.137 62.162 62.100 -0.126 0.000 1.058 34 T CB 0.237 69.045 68.868 -0.100 0.000 0.953 34 T HN -0.008 nan 8.240 nan 0.000 0.515 35 R N 1.081 121.387 120.500 -0.323 0.000 2.371 35 R HA 0.551 4.891 4.340 -0.000 0.000 0.312 35 R C 1.128 177.103 176.300 -0.542 0.000 0.980 35 R CA -0.163 55.564 56.100 -0.621 0.000 0.867 35 R CB 1.297 30.988 30.300 -1.015 0.000 1.163 35 R HN 0.357 nan 8.270 nan 0.000 0.492 36 G N 2.982 111.627 108.800 -0.258 0.000 2.614 36 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.303 36 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.303 36 G C 0.468 175.341 174.900 -0.044 0.000 1.270 36 G CA 0.520 45.593 45.100 -0.044 0.000 0.988 36 G HN 0.622 nan 8.290 nan 0.000 0.551 37 N N 2.659 121.363 118.700 0.007 0.000 2.449 37 N HA 0.447 5.187 4.740 -0.000 0.000 0.191 37 N C 0.847 176.437 175.510 0.133 0.000 1.161 37 N CA 2.115 55.205 53.050 0.066 0.000 0.863 37 N CB 0.191 38.729 38.487 0.084 0.000 0.980 37 N HN 1.845 nan 8.380 nan 0.000 0.458 38 G N -0.180 108.618 108.800 -0.004 0.000 2.587 38 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 38 G C -1.178 173.648 174.900 -0.124 0.000 1.236 38 G CA -0.931 44.078 45.100 -0.152 0.000 0.820 38 G HN 0.063 nan 8.290 nan 0.000 0.645 39 I N 0.574 120.919 120.570 -0.375 0.000 2.418 39 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 39 I C -0.581 175.390 176.117 -0.244 0.000 1.008 39 I CA -0.624 60.581 61.300 -0.158 0.000 1.104 39 I CB 1.472 39.308 38.000 -0.274 0.000 1.264 39 I HN 0.349 nan 8.210 nan 0.000 0.438 40 F N 3.327 123.381 119.950 0.174 0.000 2.507 40 F HA 0.499 5.026 4.527 0.000 0.000 0.325 40 F C 0.247 176.154 175.800 0.178 0.000 1.116 40 F CA -0.672 57.411 58.000 0.138 0.000 0.930 40 F CB 2.225 41.295 39.000 0.118 0.000 1.146 40 F HN 0.214 nan 8.300 nan 0.000 0.447 41 T N 2.584 117.254 114.554 0.192 0.000 2.812 41 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 41 T C -1.194 173.576 174.700 0.117 0.000 0.990 41 T CA -0.654 61.575 62.100 0.216 0.000 0.960 41 T CB 0.676 69.611 68.868 0.111 0.000 0.948 41 T HN 0.241 nan 8.240 nan 0.000 0.438 42 Y N 0.851 121.335 120.300 0.307 0.000 2.528 42 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 42 Y C 0.245 176.385 175.900 0.400 0.000 1.093 42 Y CA -1.461 56.835 58.100 0.326 0.000 1.134 42 Y CB 1.060 39.644 38.460 0.207 0.000 1.253 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.583 121.279 120.400 0.492 0.000 2.329 43 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 43 D C 0.137 176.585 176.300 0.246 0.000 1.088 43 D CA -0.228 53.989 54.000 0.361 0.000 0.835 43 D CB 1.614 42.392 40.800 -0.035 0.000 1.078 43 D HN 0.667 nan 8.370 nan 0.000 0.495 44 A N 3.961 126.935 122.820 0.257 0.000 2.251 44 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 44 A C 0.886 178.533 177.584 0.106 0.000 1.187 44 A CA 0.040 52.189 52.037 0.187 0.000 0.823 44 A CB -0.401 18.750 19.000 0.251 0.000 0.846 44 A HN 0.745 nan 8.150 nan 0.000 0.486 45 K N -1.903 118.529 120.400 0.054 0.000 3.071 45 K HA -0.291 4.029 4.320 -0.000 0.000 0.262 45 K C -0.442 176.117 176.600 -0.069 0.000 0.977 45 K CA 0.711 56.931 56.287 -0.112 0.000 0.721 45 K CB -2.161 30.303 32.500 -0.060 0.000 1.293 45 K HN 0.582 nan 8.250 nan 0.000 0.475 46 Y N -3.552 116.831 120.300 0.138 0.000 4.881 46 Y HA -0.350 4.200 4.550 -0.000 0.000 0.241 46 Y C 0.836 176.709 175.900 -0.045 0.000 0.985 46 Y CA 1.142 59.279 58.100 0.061 0.000 1.976 46 Y CB -1.510 36.985 38.460 0.058 0.000 1.528 46 Y HN 0.304 nan 8.280 nan 0.000 0.581 47 R N -0.098 120.435 120.500 0.056 0.000 2.705 47 R HA 0.664 5.004 4.340 -0.000 0.000 0.246 47 R C 1.390 177.559 176.300 -0.220 0.000 1.142 47 R CA 0.325 56.395 56.100 -0.050 0.000 1.114 47 R CB 0.249 30.545 30.300 -0.006 0.000 1.256 47 R HN 0.220 nan 8.270 nan 0.000 0.536 48 T N -3.878 110.546 114.554 -0.217 0.000 3.085 48 T HA 0.049 4.399 4.350 -0.000 0.000 0.264 48 T C 0.517 175.252 174.700 0.059 0.000 1.019 48 T CA -0.404 61.536 62.100 -0.268 0.000 0.910 48 T CB -0.132 68.568 68.868 -0.280 0.000 1.059 48 T HN 0.598 nan 8.240 nan 0.000 0.542 49 T N 1.742 116.315 114.554 0.032 0.000 2.832 49 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 49 T C -0.173 174.564 174.700 0.061 0.000 0.968 49 T CA -0.756 61.370 62.100 0.043 0.000 1.107 49 T CB 0.869 69.746 68.868 0.015 0.000 0.916 49 T HN 0.278 nan 8.240 nan 0.000 0.517 50 L N 4.326 125.567 121.223 0.030 0.000 2.333 50 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 50 L C -0.842 175.964 176.870 -0.106 0.000 1.010 50 L CA -2.251 52.571 54.840 -0.030 0.000 0.818 50 L CB 2.146 44.171 42.059 -0.056 0.000 1.306 50 L HN 0.554 nan 8.230 nan 0.000 0.430 51 P HA 0.167 nan 4.420 nan 0.000 0.240 51 P C 0.526 177.753 177.300 -0.122 0.000 1.190 51 P CA 0.684 63.596 63.100 -0.314 0.000 0.781 51 P CB 0.980 32.182 31.700 -0.830 0.000 0.931 52 G N 0.754 109.540 108.800 -0.024 0.000 2.445 52 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.212 52 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.212 52 G C -0.739 174.282 174.900 0.201 0.000 1.217 52 G CA -0.149 45.013 45.100 0.102 0.000 1.002 52 G HN 0.567 nan 8.290 nan 0.000 0.574 53 S N -0.462 115.387 115.700 0.248 0.000 2.472 53 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 53 S C -0.114 174.666 174.600 0.299 0.000 1.099 53 S CA -0.303 58.044 58.200 0.245 0.000 1.077 53 S CB 1.960 65.207 63.200 0.077 0.000 1.031 53 S HN 1.844 nan 8.310 nan 0.000 0.487 54 L N 4.227 125.579 121.223 0.214 0.000 2.578 54 L HA 0.129 4.469 4.340 -0.000 0.000 0.279 54 L C 0.170 177.135 176.870 0.157 0.000 1.227 54 L CA -0.010 54.783 54.840 -0.078 0.000 0.900 54 L CB -0.148 41.874 42.059 -0.062 0.000 1.144 54 L HN 0.875 nan 8.230 nan 0.000 0.496 55 W N 7.033 128.333 121.300 0.001 0.000 2.489 55 W HA 0.358 5.018 4.660 -0.000 0.000 0.327 55 W C -0.458 176.094 176.519 0.054 0.000 1.436 55 W CA -0.175 57.203 57.345 0.054 0.000 1.315 55 W CB 0.355 29.828 29.460 0.022 0.000 1.373 55 W HN 0.737 nan 8.180 nan 0.000 0.557 56 A N 5.203 127.922 122.820 -0.167 0.000 2.330 56 A HA 0.476 4.796 4.320 -0.000 0.000 0.327 56 A C -1.397 176.066 177.584 -0.201 0.000 1.155 56 A CA -0.562 51.227 52.037 -0.414 0.000 0.803 56 A CB 1.528 20.020 19.000 -0.847 0.000 1.208 56 A HN 0.599 nan 8.150 nan 0.000 0.477 57 D N 0.904 121.317 120.400 0.021 0.000 2.819 57 D HA 0.599 5.239 4.640 -0.000 0.000 0.232 57 D C 0.696 177.151 176.300 0.259 0.000 1.160 57 D CA 0.171 54.222 54.000 0.085 0.000 0.858 57 D CB 1.974 42.700 40.800 -0.122 0.000 1.610 57 D HN 0.468 nan 8.370 nan 0.000 0.481 58 A N 2.633 125.586 122.820 0.221 0.000 1.970 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 58 A C 1.155 178.872 177.584 0.222 0.000 1.170 58 A CA 1.538 53.719 52.037 0.240 0.000 0.645 58 A CB -0.125 18.957 19.000 0.138 0.000 0.816 58 A HN 0.686 nan 8.150 nan 0.000 0.447 59 D N -3.846 116.564 120.400 0.018 0.000 2.503 59 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 59 D C 0.357 176.340 176.300 -0.528 0.000 1.183 59 D CA 0.149 54.065 54.000 -0.140 0.000 0.827 59 D CB -0.592 40.148 40.800 -0.100 0.000 1.034 59 D HN 0.132 nan 8.370 nan 0.000 0.510 60 N N 0.153 118.440 118.700 -0.688 0.000 2.782 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 60 N C -1.186 174.077 175.510 -0.411 0.000 1.101 60 N CA 0.771 53.404 53.050 -0.695 0.000 0.764 60 N CB -1.149 36.608 38.487 -1.215 0.000 1.122 60 N HN 0.540 nan 8.380 nan 0.000 0.561 61 Q N -0.385 119.085 119.800 -0.550 0.000 2.325 61 Q HA 0.407 4.747 4.340 -0.000 0.000 0.270 61 Q C -0.857 174.801 176.000 -0.571 0.000 1.020 61 Q CA -0.456 55.153 55.803 -0.323 0.000 0.785 61 Q CB 0.777 29.502 28.738 -0.022 0.000 1.259 61 Q HN 0.222 nan 8.270 nan 0.000 0.452 62 F N 2.291 121.960 119.950 -0.468 0.000 2.438 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.315 62 F C -0.073 175.451 175.800 -0.459 0.000 1.258 62 F CA -0.441 57.353 58.000 -0.344 0.000 1.180 62 F CB 0.205 39.008 39.000 -0.327 0.000 1.412 62 F HN 0.546 nan 8.300 nan 0.000 0.544 63 F N 0.564 120.575 119.950 0.101 0.000 2.678 63 F HA 0.440 4.967 4.527 0.000 0.000 0.305 63 F C 1.389 177.241 175.800 0.087 0.000 1.090 63 F CA -0.587 57.457 58.000 0.073 0.000 1.272 63 F CB -0.226 38.795 39.000 0.034 0.000 1.060 63 F HN 0.211 nan 8.300 nan 0.000 0.576 64 A N 0.244 123.213 122.820 0.248 0.000 2.371 64 A HA 0.377 4.697 4.320 -0.000 0.000 0.257 64 A C 1.574 179.303 177.584 0.242 0.000 1.089 64 A CA 0.357 52.534 52.037 0.233 0.000 0.794 64 A CB 0.259 19.404 19.000 0.240 0.000 1.029 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 1.014 116.851 115.700 0.228 0.000 2.383 65 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 65 S C 1.671 176.453 174.600 0.302 0.000 1.030 65 S CA 1.914 60.249 58.200 0.224 0.000 1.002 65 S CB -0.770 62.551 63.200 0.201 0.000 0.829 65 S HN 0.835 nan 8.310 nan 0.000 0.467 66 Y N 2.868 123.314 120.300 0.244 0.000 2.333 66 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 66 Y C 1.466 177.679 175.900 0.522 0.000 1.144 66 Y CA 1.535 59.849 58.100 0.356 0.000 1.228 66 Y CB -0.349 38.252 38.460 0.236 0.000 0.985 66 Y HN 0.249 nan 8.280 nan 0.000 0.542 67 D N -0.350 120.304 120.400 0.423 0.000 2.234 67 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 67 D C 2.316 178.553 176.300 -0.104 0.000 0.962 67 D CA 1.007 55.139 54.000 0.220 0.000 0.855 67 D CB -0.570 40.402 40.800 0.286 0.000 0.951 67 D HN 0.413 nan 8.370 nan 0.000 0.500 68 A N 2.031 124.840 122.820 -0.018 0.000 1.896 68 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 68 A C -0.146 177.315 177.584 -0.205 0.000 1.206 68 A CA 1.908 53.889 52.037 -0.093 0.000 0.647 68 A CB -1.713 17.285 19.000 -0.003 0.000 0.828 68 A HN 0.211 nan 8.150 nan 0.000 0.455 69 P HA -0.077 nan 4.420 nan 0.000 0.218 69 P C 1.649 178.703 177.300 -0.410 0.000 1.149 69 P CA 1.830 64.742 63.100 -0.313 0.000 0.817 69 P CB -0.107 31.346 31.700 -0.412 0.000 0.785 70 A N -0.690 121.784 122.820 -0.577 0.000 1.897 70 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 70 A C 2.311 179.539 177.584 -0.594 0.000 1.181 70 A CA 1.478 53.075 52.037 -0.735 0.000 0.620 70 A CB -1.639 16.395 19.000 -1.610 0.000 0.821 70 A HN -0.004 nan 8.150 nan 0.000 0.443 71 V N 0.774 120.346 119.914 -0.569 0.000 2.287 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 71 V C 2.197 178.072 176.094 -0.365 0.000 1.053 71 V CA 2.469 64.477 62.300 -0.487 0.000 1.027 71 V CB -0.757 30.815 31.823 -0.419 0.000 0.646 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N -0.050 120.135 120.400 -0.358 0.000 2.149 72 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 72 D C 2.209 178.350 176.300 -0.265 0.000 0.972 72 D CA 1.488 55.249 54.000 -0.398 0.000 0.835 72 D CB -0.290 40.367 40.800 -0.239 0.000 0.966 72 D HN 0.429 nan 8.370 nan 0.000 0.476 73 A N 0.206 122.876 122.820 -0.250 0.000 1.902 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 73 A C 2.045 179.605 177.584 -0.040 0.000 1.181 73 A CA 1.784 53.696 52.037 -0.208 0.000 0.623 73 A CB -0.782 18.066 19.000 -0.252 0.000 0.818 73 A HN 0.267 nan 8.150 nan 0.000 0.443 74 H N -2.398 116.559 119.070 -0.187 0.000 2.326 74 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 74 H C 1.861 177.115 175.328 -0.123 0.000 1.081 74 H CA 2.194 58.149 56.048 -0.156 0.000 1.334 74 H CB -0.412 29.191 29.762 -0.265 0.000 1.385 74 H HN 0.551 nan 8.280 nan 0.000 0.504 75 Y N -0.418 119.732 120.300 -0.250 0.000 2.163 75 Y HA -0.272 4.277 4.550 -0.000 0.000 0.288 75 Y C 1.673 177.457 175.900 -0.193 0.000 1.136 75 Y CA 1.687 59.602 58.100 -0.308 0.000 1.147 75 Y CB -0.444 37.744 38.460 -0.454 0.000 0.987 75 Y HN 0.233 nan 8.280 nan 0.000 0.509 76 Y N -0.428 119.924 120.300 0.087 0.000 2.373 76 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 76 Y C 2.507 178.407 175.900 0.001 0.000 1.129 76 Y CA 0.451 58.577 58.100 0.043 0.000 1.226 76 Y CB -1.248 37.248 38.460 0.059 0.000 1.000 76 Y HN 0.252 nan 8.280 nan 0.000 0.549 77 A N -0.047 122.844 122.820 0.118 0.000 1.930 77 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 77 A C 2.635 180.255 177.584 0.060 0.000 1.175 77 A CA 1.580 53.685 52.037 0.114 0.000 0.627 77 A CB -1.291 17.763 19.000 0.090 0.000 0.815 77 A HN 0.429 nan 8.150 nan 0.000 0.443 78 G N -0.483 108.256 108.800 -0.102 0.000 2.402 78 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 78 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 78 G C 1.490 176.380 174.900 -0.016 0.000 1.162 78 G CA 1.204 46.217 45.100 -0.145 0.000 0.777 78 G HN 0.300 nan 8.290 nan 0.000 0.539 79 V N 1.119 121.003 119.914 -0.050 0.000 2.343 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 79 V C 3.147 179.362 176.094 0.202 0.000 1.051 79 V CA 2.326 64.682 62.300 0.094 0.000 1.036 79 V CB -0.925 30.987 31.823 0.148 0.000 0.654 79 V HN 0.385 nan 8.190 nan 0.000 0.451 80 T N -0.877 113.792 114.554 0.190 0.000 2.821 80 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 80 T C 1.750 176.623 174.700 0.288 0.000 1.046 80 T CA 1.907 64.136 62.100 0.215 0.000 1.139 80 T CB -0.376 68.632 68.868 0.233 0.000 0.871 80 T HN 0.593 nan 8.240 nan 0.000 0.454 81 Y N 2.437 122.821 120.300 0.140 0.000 2.181 81 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 81 Y C 1.925 177.866 175.900 0.069 0.000 1.146 81 Y CA 1.423 59.590 58.100 0.112 0.000 1.164 81 Y CB -0.421 38.060 38.460 0.035 0.000 0.982 81 Y HN 0.109 nan 8.280 nan 0.000 0.515 82 D N -0.811 119.745 120.400 0.260 0.000 2.117 82 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 82 D C 1.918 178.147 176.300 -0.119 0.000 0.987 82 D CA 1.677 55.763 54.000 0.144 0.000 0.829 82 D CB -0.865 40.084 40.800 0.248 0.000 0.961 82 D HN 0.521 nan 8.370 nan 0.000 0.460 83 Y N 0.484 120.546 120.300 -0.396 0.000 2.097 83 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 83 Y C 2.108 177.655 175.900 -0.590 0.000 1.152 83 Y CA 1.619 59.183 58.100 -0.894 0.000 1.136 83 Y CB -0.711 37.237 38.460 -0.853 0.000 0.975 83 Y HN -0.053 nan 8.280 nan 0.000 0.498 84 Y N 0.711 120.789 120.300 -0.371 0.000 2.224 84 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 84 Y C 2.673 178.282 175.900 -0.485 0.000 1.146 84 Y CA 2.043 59.888 58.100 -0.424 0.000 1.182 84 Y CB -0.478 37.830 38.460 -0.253 0.000 0.983 84 Y HN 0.170 nan 8.280 nan 0.000 0.524 85 K N -0.042 120.151 120.400 -0.344 0.000 2.031 85 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 85 K C 1.680 178.115 176.600 -0.274 0.000 1.049 85 K CA 1.455 57.545 56.287 -0.327 0.000 0.939 85 K CB -0.040 32.242 32.500 -0.362 0.000 0.717 85 K HN 0.202 nan 8.250 nan 0.000 0.438 86 N N 0.294 118.824 118.700 -0.283 0.000 2.216 86 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 86 N C 1.777 177.081 175.510 -0.344 0.000 1.017 86 N CA 1.087 53.999 53.050 -0.230 0.000 0.861 86 N CB 0.045 38.470 38.487 -0.103 0.000 0.986 86 N HN 0.042 nan 8.380 nan 0.000 0.428 87 V N 0.394 119.932 119.914 -0.627 0.000 2.500 87 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 87 V C 1.244 176.795 176.094 -0.905 0.000 1.039 87 V CA 1.115 62.918 62.300 -0.828 0.000 1.053 87 V CB -0.267 30.751 31.823 -1.342 0.000 0.695 87 V HN 0.345 nan 8.190 nan 0.000 0.463 88 H N -0.683 118.028 119.070 -0.598 0.000 2.755 88 H HA 0.278 4.834 4.556 0.000 0.000 0.273 88 H C 0.973 176.064 175.328 -0.394 0.000 1.055 88 H CA 0.140 55.818 56.048 -0.616 0.000 1.191 88 H CB -0.094 28.973 29.762 -1.158 0.000 1.536 88 H HN 0.524 nan 8.280 nan 0.000 0.529 89 N N 1.280 119.844 118.700 -0.227 0.000 2.735 89 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 89 N C -0.210 175.233 175.510 -0.112 0.000 1.083 89 N CA 0.052 53.016 53.050 -0.145 0.000 0.703 89 N CB -0.289 38.144 38.487 -0.091 0.000 1.005 89 N HN 0.321 nan 8.380 nan 0.000 0.550 90 R N 1.193 121.608 120.500 -0.142 0.000 2.387 90 R HA 0.386 4.726 4.340 -0.000 0.000 0.314 90 R C -0.438 175.730 176.300 -0.221 0.000 0.958 90 R CA -0.589 55.441 56.100 -0.116 0.000 0.846 90 R CB 0.787 31.055 30.300 -0.053 0.000 1.147 90 R HN 0.175 nan 8.270 nan 0.000 0.447 91 L N 4.330 125.433 121.223 -0.201 0.000 2.282 91 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 91 L C 0.468 177.189 176.870 -0.248 0.000 1.075 91 L CA 0.058 54.758 54.840 -0.234 0.000 0.839 91 L CB 0.898 42.894 42.059 -0.105 0.000 1.219 91 L HN 0.961 nan 8.230 nan 0.000 0.434 92 S N 1.857 117.354 115.700 -0.338 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.866 175.258 174.600 -0.348 0.000 2.340 92 S CA 1.077 59.140 58.200 -0.228 0.000 2.517 92 S CB -0.394 62.687 63.200 -0.200 0.000 0.329 92 S HN 0.715 nan 8.310 nan 0.000 1.795 93 Y N 0.980 121.112 120.300 -0.281 0.000 2.373 93 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 93 Y C 1.856 177.476 175.900 -0.466 0.000 1.129 93 Y CA 1.372 59.224 58.100 -0.412 0.000 1.226 93 Y CB -0.572 37.640 38.460 -0.413 0.000 1.000 93 Y HN 0.623 nan 8.280 nan 0.000 0.549 94 D N -0.633 119.317 120.400 -0.751 0.000 2.349 94 D HA 0.146 4.786 4.640 -0.000 0.000 0.214 94 D C 1.828 177.939 176.300 -0.315 0.000 1.063 94 D CA 0.544 54.136 54.000 -0.681 0.000 0.847 94 D CB -0.059 40.164 40.800 -0.962 0.000 0.933 94 D HN 0.516 nan 8.370 nan 0.000 0.513 95 G N 1.007 109.636 108.800 -0.285 0.000 2.179 95 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G C 0.549 175.362 174.900 -0.144 0.000 0.977 95 G CA 0.330 45.328 45.100 -0.170 0.000 0.641 95 G HN 0.521 nan 8.290 nan 0.000 0.533 96 N N 0.496 119.085 118.700 -0.184 0.000 2.451 96 N HA 0.215 4.955 4.740 -0.000 0.000 0.271 96 N C 0.515 175.952 175.510 -0.122 0.000 1.410 96 N CA 0.278 53.254 53.050 -0.124 0.000 0.884 96 N CB -0.550 37.879 38.487 -0.097 0.000 1.332 96 N HN 0.418 nan 8.380 nan 0.000 0.498 97 N N -0.406 118.217 118.700 -0.128 0.000 2.735 97 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 97 N C -0.635 174.812 175.510 -0.106 0.000 1.083 97 N CA 0.371 53.391 53.050 -0.050 0.000 0.703 97 N CB -0.722 37.776 38.487 0.019 0.000 1.005 97 N HN 0.404 nan 8.380 nan 0.000 0.550 98 A N 0.339 122.983 122.820 -0.295 0.000 2.531 98 A HA 0.516 4.836 4.320 -0.000 0.000 0.236 98 A C 0.996 178.504 177.584 -0.127 0.000 1.062 98 A CA 0.442 52.298 52.037 -0.302 0.000 0.760 98 A CB 0.332 18.925 19.000 -0.679 0.000 0.995 98 A HN 0.521 nan 8.150 nan 0.000 0.501 99 A N 2.193 125.054 122.820 0.070 0.000 2.511 99 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 99 A C 0.110 177.917 177.584 0.371 0.000 1.069 99 A CA 0.076 52.264 52.037 0.252 0.000 0.763 99 A CB -0.233 18.946 19.000 0.298 0.000 1.001 99 A HN 0.727 nan 8.150 nan 0.000 0.498 100 I N 2.730 123.550 120.570 0.417 0.000 2.321 100 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 100 I C 0.353 176.757 176.117 0.477 0.000 0.998 100 I CA -0.069 61.519 61.300 0.481 0.000 1.227 100 I CB 1.116 39.339 38.000 0.371 0.000 1.368 100 I HN 0.682 nan 8.210 nan 0.000 0.466 101 R N 4.292 125.057 120.500 0.441 0.000 2.599 101 R HA 0.703 5.043 4.340 -0.000 0.000 0.295 101 R C -1.068 175.439 176.300 0.344 0.000 0.963 101 R CA -0.665 55.701 56.100 0.443 0.000 0.883 101 R CB 2.327 32.820 30.300 0.323 0.000 1.171 101 R HN 0.510 nan 8.270 nan 0.000 0.450 102 S N 0.496 116.443 115.700 0.411 0.000 2.541 102 S HA 0.493 4.963 4.470 -0.000 0.000 0.280 102 S C -0.989 173.831 174.600 0.367 0.000 1.112 102 S CA -0.772 57.630 58.200 0.338 0.000 0.925 102 S CB 2.225 65.671 63.200 0.412 0.000 1.067 102 S HN 0.464 nan 8.310 nan 0.000 0.479 103 S N 1.622 117.459 115.700 0.228 0.000 2.502 103 S HA 0.744 5.214 4.470 -0.000 0.000 0.304 103 S C -0.129 174.620 174.600 0.249 0.000 1.097 103 S CA -0.748 57.600 58.200 0.247 0.000 1.045 103 S CB 1.432 64.698 63.200 0.109 0.000 1.019 103 S HN 0.688 nan 8.310 nan 0.000 0.481 104 V N 0.239 120.308 119.914 0.258 0.000 3.166 104 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 104 V C 0.023 176.229 176.094 0.188 0.000 1.136 104 V CA -0.771 61.618 62.300 0.149 0.000 1.035 104 V CB 0.778 32.540 31.823 -0.102 0.000 1.110 104 V HN 0.988 nan 8.190 nan 0.000 0.450 105 H N -1.409 117.783 119.070 0.203 0.000 2.839 105 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 105 H C -0.520 174.961 175.328 0.254 0.000 1.224 105 H CA 1.172 57.330 56.048 0.182 0.000 1.144 105 H CB -1.704 28.021 29.762 -0.060 0.000 1.372 105 H HN 0.933 nan 8.280 nan 0.000 0.408 106 Y N 1.120 121.557 120.300 0.229 0.000 2.402 106 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 106 Y C 1.166 177.137 175.900 0.118 0.000 1.076 106 Y CA 1.193 59.367 58.100 0.122 0.000 1.299 106 Y CB 0.650 39.122 38.460 0.020 0.000 1.197 106 Y HN 0.505 nan 8.280 nan 0.000 0.517 107 S N 3.496 118.952 115.700 -0.406 0.000 3.307 107 S HA -0.270 4.200 4.470 -0.000 0.000 0.634 107 S C -0.971 173.674 174.600 0.075 0.000 2.711 107 S CA 0.917 58.939 58.200 -0.296 0.000 2.940 107 S CB -0.643 62.227 63.200 -0.549 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.766 108 Q N 0.208 120.045 119.800 0.063 0.000 2.321 108 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 108 Q C 0.545 176.629 176.000 0.139 0.000 1.032 108 Q CA -0.097 55.748 55.803 0.069 0.000 0.784 108 Q CB 1.582 30.301 28.738 -0.032 0.000 1.264 108 Q HN 1.726 nan 8.270 nan 0.000 0.448 109 G N 1.943 110.839 108.800 0.160 0.000 2.341 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 109 G C -0.634 174.416 174.900 0.250 0.000 1.021 109 G CA 0.329 45.535 45.100 0.175 0.000 0.905 109 G HN 0.608 nan 8.290 nan 0.000 0.508 110 Y N 1.128 121.523 120.300 0.159 0.000 2.486 110 Y HA 0.393 4.943 4.550 -0.000 0.000 0.348 110 Y C 0.584 176.585 175.900 0.167 0.000 1.000 110 Y CA -1.370 56.840 58.100 0.183 0.000 1.253 110 Y CB 0.512 39.131 38.460 0.265 0.000 1.140 110 Y HN 0.168 nan 8.280 nan 0.000 0.526 111 N N 5.710 124.314 118.700 -0.161 0.000 3.250 111 N HA 0.064 4.804 4.740 -0.000 0.000 0.307 111 N C -0.995 174.244 175.510 -0.453 0.000 1.355 111 N CA 0.034 53.004 53.050 -0.135 0.000 1.192 111 N CB -0.426 38.167 38.487 0.175 0.000 1.478 111 N HN 0.648 nan 8.380 nan 0.000 0.543 112 N N -0.342 118.018 118.700 -0.567 0.000 2.961 112 N HA 0.622 5.362 4.740 -0.000 0.000 0.245 112 N C -2.042 173.435 175.510 -0.054 0.000 1.404 112 N CA -0.591 52.196 53.050 -0.438 0.000 0.880 112 N CB 1.495 39.600 38.487 -0.636 0.000 1.461 112 N HN 0.093 nan 8.380 nan 0.000 0.510 113 A N 0.794 123.636 122.820 0.037 0.000 2.515 113 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 113 A C -1.674 175.998 177.584 0.147 0.000 1.059 113 A CA -0.510 51.528 52.037 0.003 0.000 0.698 113 A CB 0.542 19.519 19.000 -0.038 0.000 1.289 113 A HN 0.832 nan 8.150 nan 0.000 0.404 114 F N -1.418 118.421 119.950 -0.184 0.000 2.773 114 F HA 0.724 5.251 4.527 -0.000 0.000 0.314 114 F C -1.403 174.361 175.800 -0.061 0.000 1.160 114 F CA -1.415 56.540 58.000 -0.075 0.000 0.920 114 F CB 1.049 40.001 39.000 -0.081 0.000 1.323 114 F HN 0.788 nan 8.300 nan 0.000 0.457 115 W N 4.759 126.070 121.300 0.020 0.000 2.376 115 W HA 0.325 4.985 4.660 0.000 0.000 0.312 115 W C -0.606 175.936 176.519 0.038 0.000 1.060 115 W CA -0.693 56.605 57.345 -0.079 0.000 1.221 115 W CB 1.799 31.230 29.460 -0.048 0.000 1.281 115 W HN 0.835 nan 8.180 nan 0.000 0.456 116 N N 4.184 122.551 118.700 -0.556 0.000 2.276 116 N HA 0.127 4.867 4.740 -0.000 0.000 0.212 116 N C 1.064 176.224 175.510 -0.583 0.000 1.127 116 N CA 0.536 53.381 53.050 -0.342 0.000 0.834 116 N CB 0.227 38.631 38.487 -0.138 0.000 1.014 116 N HN 0.800 nan 8.380 nan 0.000 0.491 117 G N -1.130 106.990 108.800 -1.134 0.000 2.234 117 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 117 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 117 G C 0.769 175.291 174.900 -0.631 0.000 0.997 117 G CA 0.378 45.125 45.100 -0.588 0.000 0.623 117 G HN 0.448 nan 8.290 nan 0.000 0.514 118 S N -0.526 114.546 115.700 -1.046 0.000 2.653 118 S HA 0.361 4.831 4.470 -0.000 0.000 0.259 118 S C 0.357 174.468 174.600 -0.816 0.000 1.076 118 S CA 0.991 58.803 58.200 -0.647 0.000 1.051 118 S CB 0.826 63.834 63.200 -0.319 0.000 0.994 118 S HN 1.209 nan 8.310 nan 0.000 0.552 119 Q N -0.163 118.933 119.800 -1.173 0.000 2.685 119 Q HA 0.621 4.961 4.340 -0.000 0.000 0.301 119 Q C -1.623 174.107 176.000 -0.450 0.000 0.924 119 Q CA -0.947 54.516 55.803 -0.567 0.000 0.755 119 Q CB 0.899 29.461 28.738 -0.293 0.000 1.470 119 Q HN 0.070 nan 8.270 nan 0.000 0.434 120 M N 1.232 120.793 119.600 -0.064 0.000 2.367 120 M HA 0.631 5.111 4.480 -0.000 0.000 0.339 120 M C -1.060 174.956 176.300 -0.473 0.000 1.177 120 M CA -0.946 54.254 55.300 -0.168 0.000 1.068 120 M CB 1.972 34.600 32.600 0.047 0.000 1.602 120 M HN 0.482 nan 8.290 nan 0.000 0.457 121 V N 2.633 121.996 119.914 -0.918 0.000 2.638 121 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 121 V C -1.589 173.930 176.094 -0.960 0.000 1.052 121 V CA -0.789 60.927 62.300 -0.973 0.000 0.885 121 V CB 1.879 32.707 31.823 -1.660 0.000 0.999 121 V HN 0.653 nan 8.190 nan 0.000 0.424 122 Y N 1.818 122.022 120.300 -0.160 0.000 2.361 122 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 122 Y C 0.774 176.775 175.900 0.168 0.000 0.965 122 Y CA -0.451 57.650 58.100 0.003 0.000 1.091 122 Y CB 2.232 40.689 38.460 -0.005 0.000 1.182 122 Y HN 0.771 nan 8.280 nan 0.000 0.450 123 G N 0.947 110.008 108.800 0.434 0.000 2.547 123 G HA2 0.165 4.125 3.960 -0.000 0.000 0.291 123 G HA3 0.165 4.125 3.960 -0.000 0.000 0.291 123 G C 0.026 175.130 174.900 0.339 0.000 1.211 123 G CA -0.482 44.940 45.100 0.538 0.000 0.950 123 G HN 0.657 nan 8.290 nan 0.000 0.504 124 D N -0.439 120.167 120.400 0.344 0.000 2.350 124 D HA 0.239 4.879 4.640 -0.000 0.000 0.213 124 D C 1.570 178.012 176.300 0.237 0.000 1.031 124 D CA 1.215 55.380 54.000 0.276 0.000 0.861 124 D CB 0.373 41.389 40.800 0.359 0.000 0.926 124 D HN 0.896 nan 8.370 nan 0.000 0.520 125 G N 2.146 111.090 108.800 0.239 0.000 2.829 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.628 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.628 125 G C 0.095 175.118 174.900 0.206 0.000 1.412 125 G CA 0.034 45.276 45.100 0.236 0.000 0.864 125 G HN 0.189 nan 8.290 nan 0.000 0.544 126 D N -0.816 119.694 120.400 0.183 0.000 2.349 126 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 126 D C 1.859 178.216 176.300 0.095 0.000 1.063 126 D CA 1.112 55.188 54.000 0.125 0.000 0.847 126 D CB -0.066 40.794 40.800 0.101 0.000 0.933 126 D HN 2.193 nan 8.370 nan 0.000 0.513 127 G N -0.160 108.704 108.800 0.107 0.000 2.205 127 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.261 127 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.261 127 G C 1.136 176.051 174.900 0.025 0.000 0.980 127 G CA 0.580 45.724 45.100 0.072 0.000 0.632 127 G HN 0.360 nan 8.290 nan 0.000 0.533 128 Q N -0.960 118.844 119.800 0.007 0.000 2.606 128 Q HA 0.137 4.477 4.340 -0.000 0.000 0.215 128 Q C 2.582 178.496 176.000 -0.143 0.000 0.908 128 Q CA 1.609 57.379 55.803 -0.054 0.000 0.908 128 Q CB -0.459 28.255 28.738 -0.039 0.000 1.120 128 Q HN 0.433 nan 8.270 nan 0.000 0.628 129 T N 0.417 114.894 114.554 -0.129 0.000 2.894 129 T HA 0.108 4.458 4.350 -0.000 0.000 0.258 129 T C 0.053 174.468 174.700 -0.476 0.000 1.043 129 T CA 0.938 62.846 62.100 -0.319 0.000 1.141 129 T CB 0.080 68.868 68.868 -0.134 0.000 0.873 129 T HN -0.067 nan 8.240 nan 0.000 0.449 130 F N -0.090 119.858 119.950 -0.003 0.000 2.613 130 F HA 0.575 5.102 4.527 -0.000 0.000 0.310 130 F C -0.330 175.501 175.800 0.052 0.000 1.085 130 F CA -1.920 56.110 58.000 0.051 0.000 0.945 130 F CB 1.524 40.579 39.000 0.091 0.000 1.298 130 F HN -0.059 nan 8.300 nan 0.000 0.455 131 I N -0.880 119.873 120.570 0.304 0.000 3.076 131 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 131 I C -2.677 173.560 176.117 0.201 0.000 1.053 131 I CA -3.040 58.377 61.300 0.195 0.000 1.048 131 I CB 1.342 39.423 38.000 0.134 0.000 1.264 131 I HN 0.233 nan 8.210 nan 0.000 0.498 132 P HA -0.036 nan 4.420 nan 0.000 0.255 132 P C 0.356 177.707 177.300 0.084 0.000 1.161 132 P CA 0.314 63.478 63.100 0.107 0.000 0.768 132 P CB 0.207 31.938 31.700 0.052 0.000 0.746 133 L N 3.550 124.825 121.223 0.087 0.000 2.187 133 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 133 L C 2.175 179.061 176.870 0.026 0.000 1.100 133 L CA 2.154 57.037 54.840 0.071 0.000 0.765 133 L CB -1.216 40.886 42.059 0.071 0.000 0.904 133 L HN 0.373 nan 8.230 nan 0.000 0.437 134 S N -1.362 114.243 115.700 -0.159 0.000 2.555 134 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 134 S C 1.961 176.523 174.600 -0.064 0.000 0.978 134 S CA 0.492 58.443 58.200 -0.415 0.000 0.934 134 S CB -0.716 62.051 63.200 -0.722 0.000 0.766 134 S HN 0.400 nan 8.310 nan 0.000 0.533 135 G N 1.000 109.806 108.800 0.011 0.000 2.744 135 G HA2 0.363 4.323 3.960 -0.000 0.000 0.211 135 G HA3 0.363 4.323 3.960 -0.000 0.000 0.211 135 G C 0.505 175.468 174.900 0.106 0.000 1.143 135 G CA 0.130 45.294 45.100 0.107 0.000 0.788 135 G HN 0.678 nan 8.290 nan 0.000 0.534 136 G N -0.136 108.676 108.800 0.019 0.000 2.384 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.316 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.316 136 G C 0.632 175.384 174.900 -0.247 0.000 1.160 136 G CA -0.687 44.365 45.100 -0.079 0.000 0.936 136 G HN 0.122 nan 8.290 nan 0.000 0.455 137 I N 1.837 122.083 120.570 -0.540 0.000 2.394 137 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 137 I C 2.168 178.122 176.117 -0.272 0.000 1.136 137 I CA 1.635 62.515 61.300 -0.701 0.000 1.425 137 I CB 0.222 37.712 38.000 -0.851 0.000 1.079 137 I HN 0.592 nan 8.210 nan 0.000 0.425 138 D N 0.103 120.394 120.400 -0.183 0.000 2.269 138 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 138 D C 2.020 178.332 176.300 0.020 0.000 0.963 138 D CA 0.965 54.918 54.000 -0.078 0.000 0.864 138 D CB -0.774 39.979 40.800 -0.078 0.000 0.936 138 D HN 0.285 nan 8.370 nan 0.000 0.505 139 V N 0.588 120.510 119.914 0.013 0.000 2.283 139 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 139 V C 2.789 179.004 176.094 0.202 0.000 1.039 139 V CA 1.197 63.547 62.300 0.085 0.000 1.016 139 V CB -0.391 31.479 31.823 0.080 0.000 0.650 139 V HN 0.125 nan 8.190 nan 0.000 0.449 140 V N 0.516 120.533 119.914 0.173 0.000 2.287 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 140 V C 2.715 178.946 176.094 0.228 0.000 1.053 140 V CA 2.194 64.655 62.300 0.268 0.000 1.027 140 V CB -1.178 30.755 31.823 0.183 0.000 0.646 140 V HN 0.561 nan 8.190 nan 0.000 0.447 141 A N -0.761 122.141 122.820 0.137 0.000 1.969 141 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 141 A C 2.079 179.754 177.584 0.151 0.000 1.169 141 A CA 2.102 54.216 52.037 0.128 0.000 0.635 141 A CB -0.856 18.163 19.000 0.031 0.000 0.810 141 A HN 0.791 nan 8.150 nan 0.000 0.445 142 H N -0.369 118.734 119.070 0.055 0.000 2.321 142 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 142 H C 1.945 177.266 175.328 -0.012 0.000 1.087 142 H CA 1.848 57.905 56.048 0.015 0.000 1.319 142 H CB 0.140 29.928 29.762 0.043 0.000 1.379 142 H HN 0.373 nan 8.280 nan 0.000 0.501 143 E N 0.321 120.710 120.200 0.314 0.000 2.072 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 143 E C 2.301 178.955 176.600 0.090 0.000 0.985 143 E CA 0.575 57.153 56.400 0.297 0.000 0.801 143 E CB -0.447 29.415 29.700 0.269 0.000 0.750 143 E HN 0.402 nan 8.360 nan 0.000 0.452 144 L N 1.191 122.454 121.223 0.065 0.000 2.201 144 L HA -0.069 4.270 4.340 -0.000 0.000 0.212 144 L C 2.014 178.762 176.870 -0.204 0.000 1.105 144 L CA 1.606 56.401 54.840 -0.076 0.000 0.775 144 L CB -0.714 41.397 42.059 0.087 0.000 0.913 144 L HN 0.026 nan 8.230 nan 0.000 0.440 145 T N -1.753 112.739 114.554 -0.103 0.000 2.915 145 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 145 T C 1.697 176.248 174.700 -0.248 0.000 1.071 145 T CA 0.978 62.997 62.100 -0.135 0.000 1.132 145 T CB -0.342 68.522 68.868 -0.007 0.000 0.878 145 T HN 0.402 nan 8.240 nan 0.000 0.479 146 H N 1.081 119.992 119.070 -0.266 0.000 2.387 146 H HA 0.114 4.670 4.556 0.000 0.000 0.299 146 H C 2.534 177.529 175.328 -0.555 0.000 1.090 146 H CA 1.285 57.154 56.048 -0.299 0.000 1.332 146 H CB -0.437 29.209 29.762 -0.193 0.000 1.386 146 H HN 0.404 nan 8.280 nan 0.000 0.516 147 A N 0.389 122.673 122.820 -0.894 0.000 1.898 147 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 147 A C 2.839 180.207 177.584 -0.361 0.000 1.181 147 A CA 1.378 52.697 52.037 -1.197 0.000 0.620 147 A CB -0.752 16.988 19.000 -2.100 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.238 119.486 119.914 -0.316 0.000 2.295 148 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 148 V C 2.751 178.793 176.094 -0.087 0.000 1.049 148 V CA 2.512 64.692 62.300 -0.199 0.000 1.024 148 V CB -1.252 30.337 31.823 -0.390 0.000 0.648 148 V HN 0.598 nan 8.190 nan 0.000 0.447 149 T N -0.465 114.037 114.554 -0.088 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.651 176.356 174.700 0.009 0.000 1.039 149 T CA 1.688 63.779 62.100 -0.015 0.000 1.142 149 T CB -0.408 68.486 68.868 0.043 0.000 0.866 149 T HN 0.459 nan 8.240 nan 0.000 0.444 150 D N 0.180 120.579 120.400 -0.001 0.000 2.149 150 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 150 D C 1.417 177.669 176.300 -0.080 0.000 0.990 150 D CA 1.101 55.091 54.000 -0.017 0.000 0.839 150 D CB -0.257 40.548 40.800 0.009 0.000 0.948 150 D HN 0.487 nan 8.370 nan 0.000 0.460 151 Y N 0.021 120.315 120.300 -0.010 0.000 2.511 151 Y HA 0.024 4.574 4.550 0.000 0.000 0.279 151 Y C 2.054 177.935 175.900 -0.032 0.000 1.157 151 Y CA 0.702 58.807 58.100 0.008 0.000 1.300 151 Y CB 0.225 38.709 38.460 0.041 0.000 1.052 151 Y HN 0.036 nan 8.280 nan 0.000 0.529 152 T N -4.527 110.058 114.554 0.051 0.000 3.066 152 T HA 0.329 4.679 4.350 -0.000 0.000 0.176 152 T C 2.150 176.833 174.700 -0.029 0.000 0.826 152 T CA 0.364 62.453 62.100 -0.018 0.000 1.280 152 T CB -0.777 68.037 68.868 -0.089 0.000 2.214 152 T HN -0.085 nan 8.240 nan 0.000 0.399 153 A N 1.125 123.926 122.820 -0.031 0.000 1.940 153 A HA 0.367 4.687 4.320 -0.000 0.000 0.219 153 A C 2.212 179.802 177.584 0.010 0.000 1.176 153 A CA 1.878 53.910 52.037 -0.008 0.000 0.631 153 A CB -1.772 17.236 19.000 0.012 0.000 0.814 153 A HN 2.049 nan 8.150 nan 0.000 0.446 154 G N -1.309 107.500 108.800 0.015 0.000 2.221 154 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.265 154 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.265 154 G C 0.044 174.975 174.900 0.051 0.000 1.041 154 G CA 0.234 45.345 45.100 0.018 0.000 0.807 154 G HN 0.563 nan 8.290 nan 0.000 0.502 155 L N 0.151 121.422 121.223 0.080 0.000 2.667 155 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 155 L C 1.576 178.529 176.870 0.137 0.000 1.217 155 L CA 0.063 54.970 54.840 0.111 0.000 0.935 155 L CB 0.214 42.359 42.059 0.145 0.000 1.193 155 L HN 0.205 nan 8.230 nan 0.000 0.493 156 I N 3.603 124.242 120.570 0.114 0.000 2.710 156 I HA -0.164 4.006 4.170 -0.000 0.000 0.286 156 I C 0.263 176.489 176.117 0.183 0.000 1.181 156 I CA 0.132 61.507 61.300 0.125 0.000 1.430 156 I CB 0.103 38.151 38.000 0.080 0.000 1.367 156 I HN 0.453 nan 8.210 nan 0.000 0.577 157 Y N 6.723 127.047 120.300 0.041 0.000 2.851 157 Y HA 0.189 4.739 4.550 -0.000 0.000 0.369 157 Y C 0.285 176.208 175.900 0.040 0.000 1.226 157 Y CA 0.282 58.406 58.100 0.040 0.000 1.949 157 Y CB -0.350 38.124 38.460 0.025 0.000 2.059 157 Y HN 0.513 nan 8.280 nan 0.000 0.420 158 Q N 1.930 121.710 119.800 -0.034 0.000 2.479 158 Q HA 0.255 4.595 4.340 -0.000 0.000 0.276 158 Q C -0.382 175.589 176.000 -0.047 0.000 0.989 158 Q CA -0.719 55.053 55.803 -0.052 0.000 0.864 158 Q CB 1.112 29.856 28.738 0.011 0.000 1.444 158 Q HN 0.511 nan 8.270 nan 0.000 0.388 159 N N 1.193 119.861 118.700 -0.053 0.000 1.161 159 N HA -0.313 4.427 4.740 -0.000 0.000 0.111 159 N C 0.479 175.955 175.510 -0.056 0.000 0.779 159 N CA 1.738 54.755 53.050 -0.055 0.000 0.845 159 N CB -0.638 37.815 38.487 -0.057 0.000 1.034 159 N HN 0.821 nan 8.380 nan 0.000 0.629 160 E N 0.540 120.679 120.200 -0.102 0.000 2.110 160 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 160 E C 1.978 178.656 176.600 0.129 0.000 0.988 160 E CA 1.724 58.047 56.400 -0.128 0.000 0.804 160 E CB -0.159 29.332 29.700 -0.349 0.000 0.745 160 E HN 0.617 nan 8.360 nan 0.000 0.458 161 S N 0.082 115.835 115.700 0.089 0.000 2.382 161 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 161 S C 2.169 176.852 174.600 0.138 0.000 1.027 161 S CA 0.995 59.275 58.200 0.133 0.000 0.991 161 S CB -0.549 62.706 63.200 0.092 0.000 0.823 161 S HN 0.305 nan 8.310 nan 0.000 0.469 162 G N 1.287 110.122 108.800 0.058 0.000 2.421 162 G HA2 0.172 4.132 3.960 -0.000 0.000 0.217 162 G HA3 0.172 4.132 3.960 -0.000 0.000 0.217 162 G C 1.615 176.501 174.900 -0.023 0.000 1.143 162 G CA 0.605 45.674 45.100 -0.051 0.000 0.784 162 G HN 0.748 nan 8.290 nan 0.000 0.541 163 A N 0.690 123.566 122.820 0.093 0.000 1.930 163 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 163 A C 2.348 180.083 177.584 0.252 0.000 1.175 163 A CA 0.991 53.149 52.037 0.201 0.000 0.627 163 A CB -0.276 18.973 19.000 0.416 0.000 0.815 163 A HN 0.371 nan 8.150 nan 0.000 0.443 164 I N -0.044 120.712 120.570 0.309 0.000 2.252 164 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 164 I C 2.506 178.749 176.117 0.209 0.000 1.102 164 I CA 1.247 62.693 61.300 0.242 0.000 1.385 164 I CB -0.426 37.728 38.000 0.256 0.000 1.064 164 I HN 0.411 nan 8.210 nan 0.000 0.414 165 N N 1.093 119.925 118.700 0.219 0.000 2.069 165 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 165 N C 1.778 177.433 175.510 0.241 0.000 1.031 165 N CA 1.685 54.890 53.050 0.258 0.000 0.852 165 N CB -0.058 38.653 38.487 0.374 0.000 1.018 165 N HN 0.246 nan 8.380 nan 0.000 0.423 166 E N 0.694 121.040 120.200 0.243 0.000 2.051 166 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 166 E C 1.896 178.574 176.600 0.129 0.000 0.991 166 E CA 1.052 57.580 56.400 0.214 0.000 0.799 166 E CB -0.546 29.229 29.700 0.125 0.000 0.748 166 E HN 0.468 nan 8.360 nan 0.000 0.449 167 A N 1.455 124.352 122.820 0.127 0.000 1.902 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 167 A C 2.201 179.821 177.584 0.060 0.000 1.181 167 A CA 1.123 53.214 52.037 0.091 0.000 0.623 167 A CB -0.487 18.560 19.000 0.078 0.000 0.818 167 A HN 0.162 nan 8.150 nan 0.000 0.443 168 I N 0.081 120.720 120.570 0.115 0.000 2.208 168 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 168 I C 2.550 178.740 176.117 0.123 0.000 1.097 168 I CA 1.717 63.128 61.300 0.185 0.000 1.363 168 I CB -1.421 36.742 38.000 0.271 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.425 116.056 115.700 -0.114 0.000 2.383 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 169 S C 1.559 176.062 174.600 -0.163 0.000 1.026 169 S CA 1.130 59.085 58.200 -0.408 0.000 0.981 169 S CB -0.107 62.254 63.200 -1.399 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.277 121.685 120.400 0.013 0.000 2.123 170 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 170 D C 1.838 178.149 176.300 0.019 0.000 0.976 170 D CA 0.660 54.746 54.000 0.143 0.000 0.831 170 D CB -0.272 40.625 40.800 0.162 0.000 0.974 170 D HN 0.341 nan 8.370 nan 0.000 0.469 171 I N 0.034 120.559 120.570 -0.075 0.000 2.142 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 171 I C 2.001 177.922 176.117 -0.326 0.000 1.078 171 I CA 1.008 62.157 61.300 -0.252 0.000 1.343 171 I CB -0.235 37.465 38.000 -0.500 0.000 1.046 171 I HN -0.097 nan 8.210 nan 0.000 0.405 172 F N 0.821 120.740 119.950 -0.052 0.000 2.325 172 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 172 F C 2.445 178.138 175.800 -0.179 0.000 1.090 172 F CA 1.106 59.049 58.000 -0.094 0.000 1.392 172 F CB -1.138 37.881 39.000 0.033 0.000 1.053 172 F HN 0.005 nan 8.300 nan 0.000 0.521 173 G N -0.896 107.927 108.800 0.037 0.000 2.418 173 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 173 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 173 G C 1.773 176.616 174.900 -0.096 0.000 1.158 173 G CA 1.455 46.557 45.100 0.002 0.000 0.771 173 G HN 0.276 nan 8.290 nan 0.000 0.545 174 T N 1.238 115.722 114.554 -0.117 0.000 2.812 174 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 174 T C 2.417 177.018 174.700 -0.164 0.000 1.042 174 T CA 0.600 62.591 62.100 -0.181 0.000 1.140 174 T CB -0.158 68.567 68.868 -0.237 0.000 0.870 174 T HN 0.129 nan 8.240 nan 0.000 0.445 175 L N 0.768 121.858 121.223 -0.222 0.000 2.131 175 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 175 L C 2.545 179.225 176.870 -0.316 0.000 1.092 175 L CA 0.768 55.479 54.840 -0.215 0.000 0.759 175 L CB -0.565 41.371 42.059 -0.204 0.000 0.903 175 L HN 0.162 nan 8.230 nan 0.000 0.435 176 V N -0.218 119.408 119.914 -0.480 0.000 2.453 176 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 176 V C 2.430 178.444 176.094 -0.133 0.000 1.048 176 V CA 1.708 63.736 62.300 -0.452 0.000 1.049 176 V CB -0.319 31.270 31.823 -0.391 0.000 0.672 176 V HN 0.484 nan 8.190 nan 0.000 0.457 177 E N -0.227 119.872 120.200 -0.169 0.000 2.110 177 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 177 E C 2.051 178.523 176.600 -0.214 0.000 0.988 177 E CA 1.526 57.798 56.400 -0.213 0.000 0.804 177 E CB -0.150 29.369 29.700 -0.301 0.000 0.745 177 E HN 0.576 nan 8.360 nan 0.000 0.458 178 F N -0.511 119.333 119.950 -0.177 0.000 2.206 178 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 178 F C 2.156 177.939 175.800 -0.028 0.000 1.090 178 F CA 1.210 59.134 58.000 -0.127 0.000 1.323 178 F CB -0.465 38.432 39.000 -0.171 0.000 1.028 178 F HN 0.170 nan 8.300 nan 0.000 0.492 179 Y N 0.613 120.949 120.300 0.059 0.000 2.181 179 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 179 Y C 2.248 178.174 175.900 0.043 0.000 1.146 179 Y CA 1.397 59.538 58.100 0.067 0.000 1.164 179 Y CB -0.626 37.885 38.460 0.084 0.000 0.982 179 Y HN -0.036 nan 8.280 nan 0.000 0.515 180 A N -0.185 122.632 122.820 -0.005 0.000 2.167 180 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 180 A C 1.177 178.715 177.584 -0.077 0.000 1.151 180 A CA 0.846 52.843 52.037 -0.067 0.000 0.735 180 A CB -0.530 18.502 19.000 0.053 0.000 0.802 180 A HN 0.639 nan 8.150 nan 0.000 0.467 181 N N -0.894 117.757 118.700 -0.082 0.000 2.740 181 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 181 N C -0.103 175.350 175.510 -0.094 0.000 1.062 181 N CA 1.176 54.175 53.050 -0.085 0.000 0.704 181 N CB -1.066 37.388 38.487 -0.056 0.000 0.968 181 N HN 0.760 nan 8.380 nan 0.000 0.547 182 K N 1.506 121.833 120.400 -0.122 0.000 2.290 182 K HA 0.116 4.435 4.320 -0.000 0.000 0.250 182 K C -0.105 176.401 176.600 -0.156 0.000 1.092 182 K CA -0.316 55.910 56.287 -0.100 0.000 1.006 182 K CB -0.041 32.417 32.500 -0.071 0.000 1.549 182 K HN 0.127 nan 8.250 nan 0.000 0.436 183 N N 3.213 121.831 118.700 -0.136 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.465 172.891 175.510 -0.257 0.000 0.987 183 N CA 0.612 53.574 53.050 -0.147 0.000 0.782 183 N CB -0.729 37.701 38.487 -0.096 0.000 0.903 183 N HN 0.574 nan 8.380 nan 0.000 0.547 184 P HA 0.155 nan 4.420 nan 0.000 0.271 184 P C -0.166 176.708 177.300 -0.710 0.000 1.218 184 P CA 0.401 62.995 63.100 -0.843 0.000 0.780 184 P CB 0.848 31.639 31.700 -1.515 0.000 0.901 185 D N 0.197 120.193 120.400 -0.674 0.000 2.692 185 D HA 0.266 4.906 4.640 -0.000 0.000 0.303 185 D C -1.147 175.039 176.300 -0.191 0.000 1.278 185 D CA -0.616 53.252 54.000 -0.219 0.000 0.852 185 D CB -0.139 40.625 40.800 -0.061 0.000 1.375 185 D HN 0.232 nan 8.370 nan 0.000 0.453 186 W N 0.124 121.501 121.300 0.128 0.000 3.015 186 W HA 0.348 5.008 4.660 -0.000 0.000 0.429 186 W C -0.142 176.396 176.519 0.032 0.000 0.976 186 W CA -0.375 57.048 57.345 0.130 0.000 2.086 186 W CB 0.512 30.064 29.460 0.155 0.000 1.125 186 W HN 0.062 nan 8.180 nan 0.000 0.721 187 E N 0.660 120.939 120.200 0.133 0.000 2.222 187 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 187 E C -0.215 176.405 176.600 0.033 0.000 0.963 187 E CA -0.767 55.689 56.400 0.094 0.000 0.837 187 E CB 2.207 31.957 29.700 0.084 0.000 1.183 187 E HN -0.189 nan 8.360 nan 0.000 0.403 188 I N 0.583 121.162 120.570 0.015 0.000 2.389 188 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 188 I C 1.096 177.177 176.117 -0.060 0.000 0.999 188 I CA -0.234 61.055 61.300 -0.018 0.000 1.129 188 I CB 0.592 38.592 38.000 0.000 0.000 1.288 188 I HN 0.777 nan 8.210 nan 0.000 0.444 189 G N 5.372 114.156 108.800 -0.028 0.000 2.148 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 189 G C 1.012 175.950 174.900 0.064 0.000 0.981 189 G CA 0.551 45.666 45.100 0.025 0.000 0.670 189 G HN 0.756 nan 8.290 nan 0.000 0.528 190 E N 0.818 121.034 120.200 0.027 0.000 2.209 190 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 190 E C 1.288 177.931 176.600 0.072 0.000 0.993 190 E CA 1.677 58.112 56.400 0.059 0.000 0.819 190 E CB -0.385 29.335 29.700 0.033 0.000 0.745 190 E HN 0.448 nan 8.360 nan 0.000 0.477 191 D N 0.878 121.309 120.400 0.051 0.000 2.269 191 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 191 D C 1.847 178.202 176.300 0.092 0.000 0.963 191 D CA 1.556 55.585 54.000 0.049 0.000 0.864 191 D CB 0.458 41.266 40.800 0.013 0.000 0.936 191 D HN 0.360 nan 8.370 nan 0.000 0.505 192 V N -2.818 117.192 119.914 0.159 0.000 3.432 192 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 192 V C 0.033 176.316 176.094 0.314 0.000 1.464 192 V CA -0.701 61.740 62.300 0.234 0.000 1.046 192 V CB -0.708 31.282 31.823 0.277 0.000 0.887 192 V HN -0.125 nan 8.190 nan 0.000 0.441 193 Y N 3.369 123.685 120.300 0.026 0.000 2.308 193 Y HA 0.485 5.035 4.550 -0.000 0.000 0.329 193 Y C 1.189 176.963 175.900 -0.209 0.000 1.111 193 Y CA 0.082 58.032 58.100 -0.249 0.000 1.179 193 Y CB 0.920 39.219 38.460 -0.268 0.000 1.201 193 Y HN 0.590 nan 8.280 nan 0.000 0.483 194 T N 5.399 119.473 114.554 -0.800 0.000 2.835 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.469 194 T C -1.861 172.682 174.700 -0.261 0.000 0.780 194 T CA 0.146 61.891 62.100 -0.593 0.000 2.422 194 T CB -1.010 67.402 68.868 -0.759 0.000 1.640 194 T HN 0.691 nan 8.240 nan 0.000 0.525 195 P HA -0.042 nan 4.420 nan 0.000 0.221 195 P C 1.680 178.941 177.300 -0.066 0.000 1.145 195 P CA 1.492 64.551 63.100 -0.069 0.000 0.795 195 P CB -0.460 31.224 31.700 -0.028 0.000 0.775 196 G N -0.746 107.999 108.800 -0.091 0.000 2.813 196 G HA2 0.155 4.115 3.960 -0.000 0.000 0.209 196 G HA3 0.155 4.115 3.960 -0.000 0.000 0.209 196 G C 0.665 175.524 174.900 -0.069 0.000 1.150 196 G CA -0.020 45.039 45.100 -0.069 0.000 0.785 196 G HN 0.256 nan 8.290 nan 0.000 0.535 197 I N 1.574 122.090 120.570 -0.090 0.000 2.447 197 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 197 I C -0.257 175.836 176.117 -0.040 0.000 1.023 197 I CA -0.767 60.493 61.300 -0.067 0.000 1.083 197 I CB 2.312 40.258 38.000 -0.092 0.000 1.245 197 I HN 0.030 nan 8.210 nan 0.000 0.434 198 S N 3.343 119.036 115.700 -0.012 0.000 2.617 198 S HA 0.759 5.229 4.470 -0.000 0.000 0.283 198 S C 0.898 175.514 174.600 0.027 0.000 1.189 198 S CA 0.194 58.398 58.200 0.006 0.000 1.036 198 S CB 1.728 64.931 63.200 0.005 0.000 1.014 198 S HN 1.189 nan 8.310 nan 0.000 0.522 199 G N 1.075 109.900 108.800 0.042 0.000 2.176 199 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 199 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 199 G C -0.230 174.734 174.900 0.108 0.000 0.979 199 G CA 0.350 45.486 45.100 0.060 0.000 0.641 199 G HN 1.144 nan 8.290 nan 0.000 0.530 200 D N 0.190 120.668 120.400 0.130 0.000 2.494 200 D HA 0.810 5.450 4.640 -0.000 0.000 0.259 200 D C 0.424 176.840 176.300 0.194 0.000 1.109 200 D CA 0.129 54.265 54.000 0.226 0.000 1.040 200 D CB 1.358 42.295 40.800 0.228 0.000 1.175 200 D HN 1.031 nan 8.370 nan 0.000 0.584 201 S N -1.673 114.079 115.700 0.087 0.000 2.661 201 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 201 S C 0.235 174.343 174.600 -0.820 0.000 1.162 201 S CA -0.756 57.347 58.200 -0.161 0.000 0.817 201 S CB 0.920 64.089 63.200 -0.052 0.000 1.141 201 S HN 0.351 nan 8.310 nan 0.000 0.477 202 L N 0.568 121.246 121.223 -0.908 0.000 2.095 202 L HA 0.473 4.813 4.340 -0.000 0.000 0.204 202 L C 0.779 177.257 176.870 -0.653 0.000 1.080 202 L CA 1.452 55.675 54.840 -1.029 0.000 0.759 202 L CB -0.405 41.239 42.059 -0.693 0.000 0.914 202 L HN 0.723 nan 8.230 nan 0.000 0.439 203 R N -1.737 118.558 120.500 -0.342 0.000 2.774 203 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 203 R C -1.237 175.141 176.300 0.129 0.000 1.000 203 R CA -0.521 55.557 56.100 -0.037 0.000 0.906 203 R CB 1.936 32.249 30.300 0.021 0.000 1.227 203 R HN -0.009 nan 8.270 nan 0.000 0.468 204 S N 1.229 117.073 115.700 0.240 0.000 2.532 204 S HA 0.336 4.806 4.470 -0.000 0.000 0.299 204 S C 0.499 175.140 174.600 0.067 0.000 1.105 204 S CA -0.616 57.684 58.200 0.166 0.000 1.018 204 S CB 1.342 64.624 63.200 0.136 0.000 1.021 204 S HN 0.665 nan 8.310 nan 0.000 0.483 205 M N 2.901 122.538 119.600 0.061 0.000 2.394 205 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 205 M C 2.245 178.393 176.300 -0.253 0.000 1.098 205 M CA 0.895 56.212 55.300 0.028 0.000 1.149 205 M CB -0.281 32.464 32.600 0.241 0.000 1.369 205 M HN 0.808 nan 8.290 nan 0.000 0.450 206 S N -0.525 114.886 115.700 -0.481 0.000 2.387 206 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 206 S C 0.642 174.847 174.600 -0.658 0.000 1.026 206 S CA 1.115 58.590 58.200 -1.209 0.000 0.972 206 S CB -0.086 62.508 63.200 -1.009 0.000 0.814 206 S HN 0.412 nan 8.310 nan 0.000 0.477 207 D N 0.888 121.088 120.400 -0.333 0.000 2.472 207 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 207 D C -2.526 173.703 176.300 -0.118 0.000 1.271 207 D CA -2.017 51.856 54.000 -0.212 0.000 0.888 207 D CB 1.392 42.075 40.800 -0.196 0.000 1.337 207 D HN -0.087 nan 8.370 nan 0.000 0.526 208 P HA -0.116 nan 4.420 nan 0.000 0.216 208 P C 1.241 178.562 177.300 0.034 0.000 1.150 208 P CA 1.324 64.443 63.100 0.032 0.000 0.843 208 P CB 0.287 32.023 31.700 0.061 0.000 0.787 209 A N -0.220 122.609 122.820 0.016 0.000 2.125 209 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 209 A C 2.216 179.760 177.584 -0.067 0.000 1.156 209 A CA 1.583 53.629 52.037 0.015 0.000 0.671 209 A CB -1.200 17.825 19.000 0.041 0.000 0.794 209 A HN 0.158 nan 8.150 nan 0.000 0.459 210 K N -1.535 118.752 120.400 -0.188 0.000 2.152 210 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 210 K C 0.363 176.669 176.600 -0.491 0.000 1.048 210 K CA 1.602 57.650 56.287 -0.399 0.000 0.933 210 K CB -0.221 31.906 32.500 -0.621 0.000 0.721 210 K HN 0.562 nan 8.250 nan 0.000 0.447 211 Y N -0.786 119.518 120.300 0.007 0.000 2.636 211 Y HA 0.300 4.850 4.550 -0.000 0.000 0.260 211 Y C 1.034 176.942 175.900 0.013 0.000 1.177 211 Y CA -0.144 57.961 58.100 0.008 0.000 1.209 211 Y CB 1.035 39.492 38.460 -0.005 0.000 1.166 211 Y HN 0.259 nan 8.280 nan 0.000 0.531 212 G N -0.379 108.480 108.800 0.098 0.000 2.176 212 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 212 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 212 G C -0.182 174.770 174.900 0.087 0.000 0.979 212 G CA 0.032 45.181 45.100 0.081 0.000 0.641 212 G HN 0.271 nan 8.290 nan 0.000 0.530 213 D N 1.827 122.291 120.400 0.106 0.000 2.264 213 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 213 D C -1.868 174.506 176.300 0.124 0.000 1.070 213 D CA -1.093 52.974 54.000 0.110 0.000 0.912 213 D CB 1.406 42.280 40.800 0.123 0.000 1.193 213 D HN 0.188 nan 8.370 nan 0.000 0.427 214 P HA 0.062 nan 4.420 nan 0.000 0.271 214 P C -0.220 177.205 177.300 0.209 0.000 1.216 214 P CA -0.161 63.045 63.100 0.178 0.000 0.776 214 P CB 0.775 32.582 31.700 0.179 0.000 0.881 215 D N -0.085 120.484 120.400 0.282 0.000 2.535 215 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 215 D C 0.015 176.638 176.300 0.538 0.000 1.238 215 D CA -0.011 54.203 54.000 0.357 0.000 0.824 215 D CB -0.285 40.739 40.800 0.372 0.000 1.045 215 D HN 0.419 nan 8.370 nan 0.000 0.500 216 H N -0.714 118.519 119.070 0.272 0.000 3.085 216 H HA 0.053 4.609 4.556 -0.000 0.000 0.356 216 H C -0.798 174.640 175.328 0.184 0.000 1.178 216 H CA -0.552 55.595 56.048 0.165 0.000 1.214 216 H CB 1.160 30.819 29.762 -0.171 0.000 1.881 216 H HN -0.176 nan 8.280 nan 0.000 0.538 217 Y N 3.184 123.386 120.300 -0.164 0.000 2.256 217 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 217 Y C 2.463 178.445 175.900 0.138 0.000 1.155 217 Y CA 2.503 60.630 58.100 0.045 0.000 1.203 217 Y CB 0.076 38.533 38.460 -0.006 0.000 0.980 217 Y HN 0.585 nan 8.280 nan 0.000 0.530 218 S N -0.866 115.041 115.700 0.345 0.000 2.474 218 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 218 S C 1.430 176.056 174.600 0.043 0.000 0.997 218 S CA 1.065 59.359 58.200 0.157 0.000 0.949 218 S CB -0.332 62.952 63.200 0.140 0.000 0.766 218 S HN 0.510 nan 8.310 nan 0.000 0.517 219 K N 1.449 121.901 120.400 0.087 0.000 2.397 219 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 219 K C 0.309 176.945 176.600 0.060 0.000 1.022 219 K CA -0.384 55.945 56.287 0.070 0.000 1.141 219 K CB 0.324 32.894 32.500 0.116 0.000 0.857 219 K HN 0.569 nan 8.250 nan 0.000 0.514 220 R N 0.493 120.980 120.500 -0.022 0.000 2.679 220 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 220 R C -0.550 175.761 176.300 0.019 0.000 1.044 220 R CA -0.340 55.745 56.100 -0.026 0.000 1.105 220 R CB 0.100 30.247 30.300 -0.254 0.000 0.989 220 R HN -0.057 nan 8.270 nan 0.000 0.447 221 Y N 2.369 122.644 120.300 -0.042 0.000 2.335 221 Y HA 0.097 4.647 4.550 -0.000 0.000 0.331 221 Y C 0.620 176.482 175.900 -0.063 0.000 1.094 221 Y CA 0.233 58.314 58.100 -0.032 0.000 1.253 221 Y CB 1.304 39.766 38.460 0.004 0.000 1.203 221 Y HN 0.851 nan 8.280 nan 0.000 0.508 222 T N 1.572 115.750 114.554 -0.627 0.000 3.084 222 T HA 0.395 4.745 4.350 -0.000 0.000 0.270 222 T C 0.799 175.088 174.700 -0.686 0.000 1.008 222 T CA 0.073 61.858 62.100 -0.524 0.000 0.900 222 T CB -0.375 68.312 68.868 -0.301 0.000 1.084 222 T HN 0.744 nan 8.240 nan 0.000 0.538 223 G N 1.512 109.451 108.800 -1.435 0.000 2.516 223 G HA2 0.391 4.351 3.960 -0.000 0.000 0.276 223 G HA3 0.391 4.351 3.960 -0.000 0.000 0.276 223 G C 0.985 175.696 174.900 -0.314 0.000 1.390 223 G CA 0.269 44.881 45.100 -0.814 0.000 1.050 223 G HN 0.369 nan 8.290 nan 0.000 0.519 224 T N -2.893 111.656 114.554 -0.009 0.000 3.001 224 T HA 0.207 4.557 4.350 -0.000 0.000 0.251 224 T C 0.924 175.720 174.700 0.160 0.000 1.040 224 T CA 0.049 62.187 62.100 0.062 0.000 0.985 224 T CB 0.000 68.887 68.868 0.031 0.000 1.011 224 T HN 0.474 nan 8.240 nan 0.000 0.509 225 Q N 1.632 121.599 119.800 0.278 0.000 2.421 225 Q HA 0.202 4.542 4.340 -0.000 0.000 0.255 225 Q C -0.112 175.993 176.000 0.176 0.000 1.013 225 Q CA 0.187 56.107 55.803 0.195 0.000 0.895 225 Q CB 0.206 29.032 28.738 0.146 0.000 1.271 225 Q HN 0.349 nan 8.270 nan 0.000 0.460 226 D N 1.429 121.894 120.400 0.108 0.000 2.708 226 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 226 D C -0.839 175.518 176.300 0.096 0.000 1.146 226 D CA 0.817 54.887 54.000 0.117 0.000 0.662 226 D CB -1.333 39.528 40.800 0.101 0.000 1.059 226 D HN 0.777 nan 8.370 nan 0.000 0.428 227 N N -0.983 117.766 118.700 0.082 0.000 2.721 227 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 227 N C 0.954 176.476 175.510 0.020 0.000 1.072 227 N CA 1.927 54.997 53.050 0.035 0.000 0.710 227 N CB -1.484 36.990 38.487 -0.021 0.000 0.993 227 N HN 1.231 nan 8.380 nan 0.000 0.547 228 G N -1.621 107.235 108.800 0.092 0.000 2.142 228 G HA2 0.051 4.011 3.960 -0.000 0.000 0.225 228 G HA3 0.051 4.011 3.960 -0.000 0.000 0.225 228 G C 0.770 175.785 174.900 0.192 0.000 1.015 228 G CA 0.697 45.855 45.100 0.097 0.000 0.716 228 G HN 1.540 nan 8.290 nan 0.000 0.508 229 G N -1.929 107.024 108.800 0.255 0.000 2.225 229 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.264 229 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.264 229 G C 1.703 176.657 174.900 0.089 0.000 1.060 229 G CA 1.466 46.694 45.100 0.213 0.000 0.833 229 G HN 2.164 nan 8.290 nan 0.000 0.498 230 V N -3.517 116.374 119.914 -0.038 0.000 2.490 230 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 230 V C 1.984 177.970 176.094 -0.181 0.000 1.061 230 V CA 2.552 64.735 62.300 -0.195 0.000 1.064 230 V CB -0.661 30.812 31.823 -0.584 0.000 0.670 230 V HN 0.535 nan 8.190 nan 0.000 0.461 231 H N -0.818 118.281 119.070 0.049 0.000 2.539 231 H HA 0.432 4.988 4.556 -0.000 0.000 0.269 231 H C 1.785 177.156 175.328 0.072 0.000 0.980 231 H CA 0.911 57.012 56.048 0.088 0.000 1.152 231 H CB 0.216 30.026 29.762 0.079 0.000 1.407 231 H HN 0.430 nan 8.280 nan 0.000 0.564 232 I N -0.271 120.384 120.570 0.142 0.000 2.900 232 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 232 I C 1.370 177.580 176.117 0.155 0.000 1.102 232 I CA 0.255 61.619 61.300 0.107 0.000 1.457 232 I CB 0.072 38.078 38.000 0.011 0.000 1.285 232 I HN 0.129 nan 8.210 nan 0.000 0.459 233 N N 1.196 120.011 118.700 0.192 0.000 2.573 233 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 233 N C 1.857 177.562 175.510 0.325 0.000 1.107 233 N CA 1.278 54.497 53.050 0.282 0.000 0.918 233 N CB -0.235 38.432 38.487 0.301 0.000 0.966 233 N HN 0.370 nan 8.380 nan 0.000 0.448 234 S N -0.614 115.221 115.700 0.225 0.000 2.442 234 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 234 S C 2.102 176.780 174.600 0.129 0.000 1.007 234 S CA 0.939 59.243 58.200 0.173 0.000 0.965 234 S CB -0.743 62.546 63.200 0.148 0.000 0.773 234 S HN 0.314 nan 8.310 nan 0.000 0.504 235 G N 2.046 110.933 108.800 0.145 0.000 2.432 235 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 235 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 235 G C 1.320 176.278 174.900 0.097 0.000 1.135 235 G CA 0.913 46.082 45.100 0.115 0.000 0.767 235 G HN 0.595 nan 8.290 nan 0.000 0.550 236 I N 0.672 121.323 120.570 0.136 0.000 2.252 236 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 236 I C 2.378 178.476 176.117 -0.030 0.000 1.102 236 I CA 0.574 61.945 61.300 0.118 0.000 1.385 236 I CB -0.092 38.070 38.000 0.269 0.000 1.064 236 I HN 0.075 nan 8.210 nan 0.000 0.414 237 I N 0.562 121.068 120.570 -0.107 0.000 2.406 237 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 237 I C 2.123 178.181 176.117 -0.098 0.000 1.122 237 I CA 1.228 62.440 61.300 -0.148 0.000 1.431 237 I CB -1.562 36.345 38.000 -0.155 0.000 1.087 237 I HN 0.268 nan 8.210 nan 0.000 0.424 238 N N 1.475 120.150 118.700 -0.041 0.000 2.104 238 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 238 N C 1.830 177.311 175.510 -0.047 0.000 1.024 238 N CA 1.191 54.226 53.050 -0.026 0.000 0.853 238 N CB -0.268 38.241 38.487 0.036 0.000 1.008 238 N HN 0.251 nan 8.380 nan 0.000 0.424 239 K N 1.180 121.542 120.400 -0.063 0.000 2.057 239 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 239 K C 1.781 178.296 176.600 -0.141 0.000 1.049 239 K CA 1.284 57.508 56.287 -0.105 0.000 0.931 239 K CB -0.554 31.875 32.500 -0.119 0.000 0.714 239 K HN 0.106 nan 8.250 nan 0.000 0.440 240 A N 0.526 123.224 122.820 -0.204 0.000 1.902 240 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 240 A C 2.379 179.778 177.584 -0.308 0.000 1.181 240 A CA 2.059 53.886 52.037 -0.351 0.000 0.623 240 A CB -1.092 17.502 19.000 -0.677 0.000 0.818 240 A HN 0.430 nan 8.150 nan 0.000 0.443 241 A N -1.486 121.179 122.820 -0.259 0.000 1.902 241 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 241 A C 2.147 179.575 177.584 -0.261 0.000 1.181 241 A CA 1.671 53.533 52.037 -0.293 0.000 0.623 241 A CB -0.835 17.915 19.000 -0.417 0.000 0.818 241 A HN 0.767 nan 8.150 nan 0.000 0.443 242 Y N 0.554 120.626 120.300 -0.380 0.000 2.181 242 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 242 Y C 1.908 177.473 175.900 -0.558 0.000 1.146 242 Y CA 1.867 59.569 58.100 -0.663 0.000 1.164 242 Y CB -0.311 37.806 38.460 -0.572 0.000 0.982 242 Y HN 0.214 nan 8.280 nan 0.000 0.515 243 L N -0.409 120.567 121.223 -0.412 0.000 2.056 243 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 243 L C 2.455 179.111 176.870 -0.358 0.000 1.078 243 L CA 1.401 56.005 54.840 -0.394 0.000 0.749 243 L CB -0.560 41.375 42.059 -0.206 0.000 0.901 243 L HN 0.270 nan 8.230 nan 0.000 0.433 244 I N -0.980 119.423 120.570 -0.278 0.000 2.208 244 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 244 I C 2.814 178.802 176.117 -0.215 0.000 1.097 244 I CA 1.558 62.751 61.300 -0.178 0.000 1.363 244 I CB -0.263 37.699 38.000 -0.064 0.000 1.051 244 I HN 0.237 nan 8.210 nan 0.000 0.413 245 S N -0.146 115.367 115.700 -0.313 0.000 2.348 245 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 245 S C 1.947 176.314 174.600 -0.389 0.000 1.033 245 S CA 0.986 59.012 58.200 -0.291 0.000 0.974 245 S CB 0.061 63.130 63.200 -0.218 0.000 0.868 245 S HN 0.349 nan 8.310 nan 0.000 0.459 246 Q N 0.344 119.729 119.800 -0.691 0.000 2.391 246 Q HA 0.319 4.659 4.340 -0.000 0.000 0.211 246 Q C 1.302 177.015 176.000 -0.479 0.000 0.908 246 Q CA 0.662 56.069 55.803 -0.661 0.000 0.920 246 Q CB -0.176 27.884 28.738 -1.130 0.000 1.056 246 Q HN 0.629 nan 8.270 nan 0.000 0.523 247 G N -0.066 108.460 108.800 -0.456 0.000 2.828 247 G HA2 0.155 4.115 3.960 -0.000 0.000 0.463 247 G HA3 0.155 4.115 3.960 -0.000 0.000 0.463 247 G C 0.058 174.818 174.900 -0.234 0.000 1.394 247 G CA -0.040 44.896 45.100 -0.274 0.000 0.862 247 G HN 0.779 nan 8.290 nan 0.000 0.540 248 G N -2.584 106.142 108.800 -0.123 0.000 2.369 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.307 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.307 248 G C -0.692 174.202 174.900 -0.011 0.000 1.327 248 G CA 0.508 45.572 45.100 -0.060 0.000 0.963 248 G HN 1.790 nan 8.290 nan 0.000 0.590 249 T N 0.532 115.098 114.554 0.020 0.000 2.786 249 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 249 T C -0.935 173.829 174.700 0.107 0.000 0.992 249 T CA -0.195 61.935 62.100 0.050 0.000 0.954 249 T CB 1.188 70.070 68.868 0.023 0.000 0.934 249 T HN 0.779 nan 8.240 nan 0.000 0.440 250 H N 1.990 121.067 119.070 0.012 0.000 2.658 250 H HA 0.349 4.905 4.556 -0.000 0.000 0.337 250 H C -0.724 174.680 175.328 0.127 0.000 1.009 250 H CA -1.064 54.991 56.048 0.012 0.000 1.231 250 H CB 0.196 30.004 29.762 0.077 0.000 1.508 250 H HN 0.668 nan 8.280 nan 0.000 0.517 251 Y N 3.014 123.175 120.300 -0.233 0.000 3.491 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.215 251 Y C 1.637 177.496 175.900 -0.069 0.000 1.219 251 Y CA 1.785 59.766 58.100 -0.199 0.000 1.485 251 Y CB -1.467 36.832 38.460 -0.269 0.000 1.450 251 Y HN 1.094 nan 8.280 nan 0.000 0.603 252 G N -2.175 106.657 108.800 0.055 0.000 2.179 252 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 252 G C -0.105 174.834 174.900 0.065 0.000 0.977 252 G CA -0.015 45.116 45.100 0.053 0.000 0.641 252 G HN 0.671 nan 8.290 nan 0.000 0.533 253 V N 1.694 121.665 119.914 0.094 0.000 2.370 253 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 253 V C 0.476 176.614 176.094 0.074 0.000 1.029 253 V CA -0.253 62.099 62.300 0.088 0.000 0.870 253 V CB 1.693 33.585 31.823 0.116 0.000 0.984 253 V HN 0.317 nan 8.190 nan 0.000 0.451 254 S N 3.985 119.711 115.700 0.044 0.000 2.499 254 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 254 S C -0.268 174.337 174.600 0.009 0.000 1.219 254 S CA -0.509 57.705 58.200 0.022 0.000 1.062 254 S CB 1.530 64.736 63.200 0.009 0.000 0.978 254 S HN 0.485 nan 8.310 nan 0.000 0.489 255 V N 3.562 123.468 119.914 -0.013 0.000 2.540 255 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 255 V C -0.326 175.729 176.094 -0.065 0.000 1.035 255 V CA -0.840 61.438 62.300 -0.037 0.000 0.873 255 V CB 1.885 33.673 31.823 -0.058 0.000 0.992 255 V HN 0.664 nan 8.190 nan 0.000 0.428 256 V N 3.800 123.677 119.914 -0.062 0.000 2.385 256 V HA 0.492 4.612 4.120 -0.000 0.000 0.269 256 V C 1.089 177.121 176.094 -0.102 0.000 1.043 256 V CA -0.178 62.078 62.300 -0.074 0.000 0.906 256 V CB 1.180 32.969 31.823 -0.056 0.000 0.995 256 V HN 1.004 nan 8.190 nan 0.000 0.467 257 G N 4.068 112.788 108.800 -0.134 0.000 2.441 257 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 257 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 257 G C 0.625 175.445 174.900 -0.133 0.000 1.281 257 G CA -0.310 44.689 45.100 -0.168 0.000 0.854 257 G HN 0.985 nan 8.290 nan 0.000 0.560 258 I N -0.179 120.312 120.570 -0.131 0.000 4.082 258 I HA 0.539 4.709 4.170 -0.000 0.000 0.337 258 I C 0.805 176.859 176.117 -0.105 0.000 1.352 258 I CA 0.032 61.260 61.300 -0.120 0.000 1.097 258 I CB -0.160 37.759 38.000 -0.135 0.000 1.048 258 I HN 0.904 nan 8.210 nan 0.000 0.393 259 G N 1.945 110.682 108.800 -0.105 0.000 2.663 259 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 259 G C 0.061 174.933 174.900 -0.046 0.000 1.246 259 G CA -0.322 44.731 45.100 -0.078 0.000 0.795 259 G HN 0.290 nan 8.290 nan 0.000 0.627 260 R N -0.038 120.435 120.500 -0.045 0.000 2.092 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 260 R C 2.006 178.316 176.300 0.016 0.000 1.119 260 R CA 1.725 57.806 56.100 -0.032 0.000 0.970 260 R CB -0.176 30.014 30.300 -0.183 0.000 0.864 260 R HN 0.637 nan 8.270 nan 0.000 0.440 261 D N 0.787 121.201 120.400 0.023 0.000 2.117 261 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 261 D C 1.651 178.026 176.300 0.124 0.000 0.987 261 D CA 1.320 55.362 54.000 0.070 0.000 0.829 261 D CB -0.031 40.798 40.800 0.048 0.000 0.961 261 D HN 0.221 nan 8.370 nan 0.000 0.460 262 K N 0.176 120.636 120.400 0.099 0.000 2.103 262 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 262 K C 2.130 178.857 176.600 0.211 0.000 1.052 262 K CA 0.175 56.557 56.287 0.158 0.000 0.945 262 K CB -0.116 32.381 32.500 -0.004 0.000 0.722 262 K HN 0.019 nan 8.250 nan 0.000 0.443 263 L N 1.022 122.331 121.223 0.144 0.000 2.012 263 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 263 L C 2.119 179.139 176.870 0.250 0.000 1.073 263 L CA 2.161 57.102 54.840 0.170 0.000 0.748 263 L CB -1.015 41.068 42.059 0.040 0.000 0.891 263 L HN 0.167 nan 8.230 nan 0.000 0.431 264 G N -0.799 108.133 108.800 0.221 0.000 2.418 264 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 264 G C 1.676 176.920 174.900 0.574 0.000 1.158 264 G CA 0.921 46.249 45.100 0.381 0.000 0.771 264 G HN 0.444 nan 8.290 nan 0.000 0.545 265 K N -0.162 120.511 120.400 0.456 0.000 2.057 265 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 265 K C 2.449 179.290 176.600 0.402 0.000 1.049 265 K CA 0.852 57.397 56.287 0.429 0.000 0.931 265 K CB -0.212 32.482 32.500 0.323 0.000 0.714 265 K HN 0.329 nan 8.250 nan 0.000 0.440 266 I N -0.003 120.806 120.570 0.398 0.000 2.142 266 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 266 I C 1.967 178.258 176.117 0.291 0.000 1.078 266 I CA 1.363 62.859 61.300 0.328 0.000 1.343 266 I CB -0.216 37.988 38.000 0.340 0.000 1.046 266 I HN 0.025 nan 8.210 nan 0.000 0.405 267 F N -0.366 119.737 119.950 0.254 0.000 2.259 267 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 267 F C 2.405 178.428 175.800 0.372 0.000 1.088 267 F CA 1.254 59.415 58.000 0.268 0.000 1.358 267 F CB -0.685 38.413 39.000 0.162 0.000 1.040 267 F HN 0.037 nan 8.300 nan 0.000 0.505 268 Y N 0.749 121.342 120.300 0.488 0.000 2.200 268 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 268 Y C 2.699 178.647 175.900 0.080 0.000 1.137 268 Y CA 1.676 59.895 58.100 0.199 0.000 1.163 268 Y CB -0.392 37.980 38.460 -0.145 0.000 0.988 268 Y HN -0.080 nan 8.280 nan 0.000 0.518 269 R N 0.099 120.681 120.500 0.137 0.000 2.075 269 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 269 R C 2.335 178.602 176.300 -0.056 0.000 1.126 269 R CA 1.244 57.345 56.100 0.001 0.000 0.963 269 R CB -0.504 29.857 30.300 0.101 0.000 0.858 269 R HN 0.414 nan 8.270 nan 0.000 0.435 270 A N 1.071 123.912 122.820 0.035 0.000 1.902 270 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 270 A C 2.033 179.606 177.584 -0.018 0.000 1.181 270 A CA 1.276 53.345 52.037 0.053 0.000 0.623 270 A CB -0.602 18.349 19.000 -0.082 0.000 0.818 270 A HN 0.395 nan 8.150 nan 0.000 0.443 271 L N 0.370 121.565 121.223 -0.047 0.000 2.046 271 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 271 L C 2.578 179.330 176.870 -0.197 0.000 1.077 271 L CA 2.889 57.684 54.840 -0.076 0.000 0.747 271 L CB -0.659 41.375 42.059 -0.041 0.000 0.896 271 L HN 0.543 nan 8.230 nan 0.000 0.432 272 T N -4.839 109.500 114.554 -0.359 0.000 3.057 272 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 272 T C 1.556 176.073 174.700 -0.304 0.000 1.094 272 T CA 0.423 62.299 62.100 -0.373 0.000 1.088 272 T CB 0.055 68.576 68.868 -0.578 0.000 0.934 272 T HN 0.389 nan 8.240 nan 0.000 0.497 273 Q N -0.984 118.598 119.800 -0.362 0.000 2.369 273 Q HA 0.250 4.590 4.340 -0.000 0.000 0.254 273 Q C 0.760 176.385 176.000 -0.625 0.000 0.858 273 Q CA 0.514 55.984 55.803 -0.554 0.000 0.961 273 Q CB 0.458 28.693 28.738 -0.839 0.000 1.119 273 Q HN 0.623 nan 8.270 nan 0.000 0.538 274 Y N -0.071 120.182 120.300 -0.079 0.000 2.589 274 Y HA 0.288 4.838 4.550 -0.000 0.000 0.271 274 Y C 1.005 176.870 175.900 -0.058 0.000 1.107 274 Y CA -0.381 57.678 58.100 -0.068 0.000 1.273 274 Y CB 0.622 39.035 38.460 -0.078 0.000 1.266 274 Y HN -0.124 nan 8.280 nan 0.000 0.504 275 L N 1.397 122.666 121.223 0.075 0.000 2.452 275 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 275 L C 0.680 177.566 176.870 0.027 0.000 1.188 275 L CA -0.010 54.858 54.840 0.047 0.000 0.821 275 L CB 0.725 42.808 42.059 0.040 0.000 1.102 275 L HN 0.173 nan 8.230 nan 0.000 0.470 276 T N -1.832 112.742 114.554 0.033 0.000 2.888 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 276 T C -2.265 172.456 174.700 0.034 0.000 1.063 276 T CA -1.844 60.271 62.100 0.025 0.000 1.010 276 T CB 1.870 70.751 68.868 0.022 0.000 1.214 276 T HN 0.219 nan 8.240 nan 0.000 0.533 277 P HA -0.029 nan 4.420 nan 0.000 0.218 277 P C 1.219 178.547 177.300 0.048 0.000 1.148 277 P CA 1.332 64.455 63.100 0.039 0.000 0.822 277 P CB -0.122 31.595 31.700 0.027 0.000 0.784 278 T N -5.872 108.705 114.554 0.038 0.000 3.134 278 T HA 0.239 4.589 4.350 -0.000 0.000 0.260 278 T C 0.586 175.312 174.700 0.042 0.000 1.027 278 T CA -0.369 61.753 62.100 0.037 0.000 0.913 278 T CB -0.675 68.207 68.868 0.023 0.000 1.046 278 T HN -0.188 nan 8.240 nan 0.000 0.553 279 S N 3.915 119.647 115.700 0.053 0.000 2.552 279 S HA 0.263 4.733 4.470 -0.000 0.000 0.289 279 S C 0.595 175.251 174.600 0.092 0.000 1.304 279 S CA -0.495 57.741 58.200 0.060 0.000 1.063 279 S CB 0.090 63.328 63.200 0.063 0.000 0.848 279 S HN 0.869 nan 8.310 nan 0.000 0.499 280 N N 1.166 119.917 118.700 0.086 0.000 2.671 280 N HA 0.412 5.152 4.740 -0.000 0.000 0.303 280 N C 0.398 176.064 175.510 0.260 0.000 1.277 280 N CA -0.914 52.213 53.050 0.128 0.000 0.933 280 N CB -0.232 38.276 38.487 0.036 0.000 1.190 280 N HN 0.271 nan 8.380 nan 0.000 0.600 281 F N -0.475 119.486 119.950 0.018 0.000 2.126 281 F HA -0.106 4.421 4.527 0.000 0.000 0.299 281 F C 2.710 178.428 175.800 -0.138 0.000 1.096 281 F CA 1.133 59.126 58.000 -0.012 0.000 1.255 281 F CB -1.238 37.764 39.000 0.005 0.000 0.997 281 F HN 0.593 nan 8.300 nan 0.000 0.479 282 S N -0.556 115.165 115.700 0.035 0.000 2.382 282 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 282 S C 1.934 176.453 174.600 -0.135 0.000 1.027 282 S CA 1.368 59.507 58.200 -0.103 0.000 0.991 282 S CB -0.211 62.932 63.200 -0.094 0.000 0.823 282 S HN 0.509 nan 8.310 nan 0.000 0.469 283 Q N -0.103 119.654 119.800 -0.071 0.000 2.230 283 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 283 Q C 2.136 178.058 176.000 -0.130 0.000 0.963 283 Q CA 1.107 56.858 55.803 -0.087 0.000 0.866 283 Q CB -0.239 28.481 28.738 -0.031 0.000 0.931 283 Q HN 0.498 nan 8.270 nan 0.000 0.452 284 L N 1.011 122.164 121.223 -0.117 0.000 2.056 284 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 284 L C 2.352 178.960 176.870 -0.437 0.000 1.078 284 L CA 1.732 56.468 54.840 -0.173 0.000 0.749 284 L CB -0.391 41.635 42.059 -0.055 0.000 0.901 284 L HN 0.034 nan 8.230 nan 0.000 0.433 285 R N -0.277 119.816 120.500 -0.677 0.000 2.083 285 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 285 R C 2.147 178.102 176.300 -0.575 0.000 1.137 285 R CA 1.594 57.027 56.100 -1.111 0.000 0.951 285 R CB -0.502 29.220 30.300 -0.962 0.000 0.851 285 R HN 0.495 nan 8.270 nan 0.000 0.434 286 A N 0.768 123.363 122.820 -0.375 0.000 1.902 286 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 286 A C 2.395 179.799 177.584 -0.300 0.000 1.181 286 A CA 1.742 53.611 52.037 -0.280 0.000 0.623 286 A CB -0.820 18.051 19.000 -0.214 0.000 0.818 286 A HN 0.581 nan 8.150 nan 0.000 0.443 287 A N -0.241 122.411 122.820 -0.281 0.000 1.902 287 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 287 A C 2.495 179.941 177.584 -0.230 0.000 1.181 287 A CA 2.065 53.950 52.037 -0.253 0.000 0.623 287 A CB -0.959 17.981 19.000 -0.099 0.000 0.818 287 A HN 1.039 nan 8.150 nan 0.000 0.443 288 A N -0.634 122.023 122.820 -0.272 0.000 1.898 288 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 288 A C 2.214 179.731 177.584 -0.112 0.000 1.181 288 A CA 1.677 53.580 52.037 -0.223 0.000 0.620 288 A CB -0.853 18.011 19.000 -0.227 0.000 0.819 288 A HN 0.367 nan 8.150 nan 0.000 0.442 289 V N -0.127 119.697 119.914 -0.150 0.000 2.343 289 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 289 V C 2.743 178.775 176.094 -0.103 0.000 1.051 289 V CA 2.333 64.579 62.300 -0.091 0.000 1.036 289 V CB -0.705 31.047 31.823 -0.117 0.000 0.654 289 V HN 0.696 nan 8.190 nan 0.000 0.451 290 Q N 0.395 120.070 119.800 -0.207 0.000 2.119 290 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 290 Q C 2.325 178.250 176.000 -0.125 0.000 0.972 290 Q CA 2.220 57.864 55.803 -0.265 0.000 0.847 290 Q CB -0.443 27.923 28.738 -0.619 0.000 0.903 290 Q HN 0.606 nan 8.270 nan 0.000 0.433 291 S N 0.042 115.715 115.700 -0.045 0.000 2.368 291 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 291 S C 1.911 176.556 174.600 0.075 0.000 1.030 291 S CA 1.008 59.278 58.200 0.116 0.000 0.999 291 S CB -0.566 62.715 63.200 0.134 0.000 0.844 291 S HN 0.598 nan 8.310 nan 0.000 0.459 292 A N 1.131 124.005 122.820 0.090 0.000 1.969 292 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 292 A C 2.287 179.951 177.584 0.133 0.000 1.169 292 A CA 1.852 54.003 52.037 0.191 0.000 0.635 292 A CB -1.131 17.995 19.000 0.210 0.000 0.810 292 A HN 0.463 nan 8.150 nan 0.000 0.445 293 T N 0.320 114.906 114.554 0.055 0.000 2.777 293 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 293 T C 1.495 176.197 174.700 0.004 0.000 1.040 293 T CA 1.482 63.600 62.100 0.031 0.000 1.141 293 T CB -0.389 68.474 68.868 -0.008 0.000 0.868 293 T HN 0.472 nan 8.240 nan 0.000 0.444 294 D N 1.253 121.651 120.400 -0.003 0.000 2.123 294 D HA -0.034 4.606 4.640 -0.000 0.000 0.196 294 D C 2.091 178.333 176.300 -0.096 0.000 0.992 294 D CA 0.934 54.925 54.000 -0.013 0.000 0.833 294 D CB -0.321 40.505 40.800 0.042 0.000 0.954 294 D HN 0.335 nan 8.370 nan 0.000 0.455 295 L N -1.181 119.913 121.223 -0.215 0.000 2.131 295 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 295 L C 1.440 177.887 176.870 -0.705 0.000 1.087 295 L CA 0.843 55.353 54.840 -0.550 0.000 0.767 295 L CB -0.089 41.428 42.059 -0.904 0.000 0.917 295 L HN 0.057 nan 8.230 nan 0.000 0.441 296 Y N -0.808 119.515 120.300 0.039 0.000 2.471 296 Y HA 0.508 5.058 4.550 -0.000 0.000 0.249 296 Y C 0.976 176.889 175.900 0.021 0.000 1.116 296 Y CA -0.212 57.906 58.100 0.030 0.000 1.240 296 Y CB 0.570 39.049 38.460 0.032 0.000 1.251 296 Y HN 0.057 nan 8.280 nan 0.000 0.527 297 G N 0.409 109.275 108.800 0.109 0.000 2.697 297 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G C 0.644 175.585 174.900 0.068 0.000 1.179 297 G CA -0.233 44.911 45.100 0.073 0.000 0.765 297 G HN 0.374 nan 8.290 nan 0.000 0.649 298 S N -0.908 114.815 115.700 0.038 0.000 2.442 298 S HA -0.057 4.413 4.470 -0.000 0.000 0.236 298 S C 1.969 176.586 174.600 0.028 0.000 1.007 298 S CA 2.315 60.530 58.200 0.026 0.000 0.965 298 S CB -0.200 63.006 63.200 0.010 0.000 0.773 298 S HN 2.242 nan 8.310 nan 0.000 0.504 299 T N 0.259 114.832 114.554 0.032 0.000 3.214 299 T HA 0.373 4.723 4.350 -0.000 0.000 0.264 299 T C 0.500 175.218 174.700 0.031 0.000 1.012 299 T CA -0.081 62.034 62.100 0.026 0.000 0.901 299 T CB -0.299 68.580 68.868 0.019 0.000 1.070 299 T HN 0.473 nan 8.240 nan 0.000 0.561 300 S N 0.469 116.198 115.700 0.048 0.000 2.632 300 S HA 0.289 4.759 4.470 -0.000 0.000 0.267 300 S C 1.247 175.858 174.600 0.020 0.000 1.276 300 S CA -0.583 57.645 58.200 0.047 0.000 0.998 300 S CB 1.634 64.895 63.200 0.102 0.000 0.953 300 S HN 0.208 nan 8.310 nan 0.000 0.547 301 Q N 0.657 120.451 119.800 -0.010 0.000 2.167 301 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 301 Q C 1.558 177.534 176.000 -0.040 0.000 0.970 301 Q CA 1.929 57.715 55.803 -0.029 0.000 0.855 301 Q CB -0.572 28.136 28.738 -0.050 0.000 0.911 301 Q HN 0.856 nan 8.270 nan 0.000 0.438 302 E N -0.718 119.439 120.200 -0.072 0.000 2.058 302 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 302 E C 1.964 178.583 176.600 0.032 0.000 0.997 302 E CA 1.559 57.912 56.400 -0.080 0.000 0.801 302 E CB -0.366 29.201 29.700 -0.223 0.000 0.746 302 E HN 0.201 nan 8.360 nan 0.000 0.450 303 V N 0.838 120.793 119.914 0.068 0.000 2.358 303 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 303 V C 2.178 178.302 176.094 0.050 0.000 1.047 303 V CA 1.724 64.067 62.300 0.073 0.000 1.035 303 V CB -0.826 31.035 31.823 0.065 0.000 0.658 303 V HN 0.357 nan 8.190 nan 0.000 0.452 304 A N -0.407 122.432 122.820 0.031 0.000 1.902 304 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 304 A C 2.490 180.090 177.584 0.027 0.000 1.181 304 A CA 2.327 54.378 52.037 0.024 0.000 0.623 304 A CB -0.716 18.290 19.000 0.010 0.000 0.818 304 A HN 0.504 nan 8.150 nan 0.000 0.443 305 S N -0.572 115.136 115.700 0.014 0.000 2.383 305 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 305 S C 1.865 176.487 174.600 0.038 0.000 1.026 305 S CA 1.305 59.508 58.200 0.004 0.000 0.981 305 S CB -0.364 62.819 63.200 -0.029 0.000 0.818 305 S HN 0.345 nan 8.310 nan 0.000 0.472 306 V N 1.929 121.894 119.914 0.084 0.000 2.358 306 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 306 V C 2.248 178.489 176.094 0.244 0.000 1.047 306 V CA 1.586 63.992 62.300 0.177 0.000 1.035 306 V CB -0.498 31.443 31.823 0.196 0.000 0.658 306 V HN 0.427 nan 8.190 nan 0.000 0.452 307 K N -0.568 119.924 120.400 0.153 0.000 2.057 307 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 307 K C 2.340 179.019 176.600 0.132 0.000 1.049 307 K CA 1.232 57.602 56.287 0.139 0.000 0.931 307 K CB -0.221 32.320 32.500 0.067 0.000 0.714 307 K HN 0.387 nan 8.250 nan 0.000 0.440 308 Q N 0.193 120.043 119.800 0.083 0.000 2.084 308 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 308 Q C 2.219 178.251 176.000 0.053 0.000 0.978 308 Q CA 1.552 57.391 55.803 0.059 0.000 0.844 308 Q CB -0.277 28.479 28.738 0.030 0.000 0.898 308 Q HN 0.329 nan 8.270 nan 0.000 0.426 309 A N 0.045 122.873 122.820 0.013 0.000 1.877 309 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 309 A C 1.885 179.390 177.584 -0.132 0.000 1.186 309 A CA 1.195 53.176 52.037 -0.093 0.000 0.620 309 A CB -0.785 18.092 19.000 -0.204 0.000 0.822 309 A HN 0.273 nan 8.150 nan 0.000 0.443 310 F N 0.422 120.383 119.950 0.018 0.000 2.259 310 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 310 F C 2.013 177.808 175.800 -0.010 0.000 1.088 310 F CA 1.400 59.396 58.000 -0.007 0.000 1.358 310 F CB -0.217 38.765 39.000 -0.030 0.000 1.040 310 F HN 0.192 nan 8.300 nan 0.000 0.505 311 D N 0.051 120.550 120.400 0.164 0.000 2.117 311 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 311 D C 2.377 178.743 176.300 0.111 0.000 0.987 311 D CA 1.352 55.418 54.000 0.109 0.000 0.829 311 D CB -0.549 40.306 40.800 0.092 0.000 0.961 311 D HN 0.209 nan 8.370 nan 0.000 0.460 312 A N 0.579 123.476 122.820 0.128 0.000 1.940 312 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 312 A C 2.184 179.936 177.584 0.280 0.000 1.176 312 A CA 1.841 54.008 52.037 0.215 0.000 0.631 312 A CB -0.523 18.616 19.000 0.232 0.000 0.814 312 A HN 0.254 nan 8.150 nan 0.000 0.446 313 V N -3.845 116.148 119.914 0.130 0.000 3.633 313 V HA 0.535 4.655 4.120 -0.000 0.000 0.283 313 V C 1.244 177.074 176.094 -0.440 0.000 1.305 313 V CA 0.505 62.805 62.300 -0.000 0.000 1.153 313 V CB -0.934 30.914 31.823 0.042 0.000 0.950 313 V HN 1.491 nan 8.190 nan 0.000 0.432 314 G N 0.207 108.806 108.800 -0.336 0.000 2.147 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 314 G C -0.002 174.814 174.900 -0.141 0.000 1.005 314 G CA 0.156 45.073 45.100 -0.304 0.000 0.713 314 G HN 0.877 nan 8.290 nan 0.000 0.515 315 V N 1.113 120.986 119.914 -0.069 0.000 2.333 315 V HA 0.528 4.648 4.120 -0.000 0.000 0.274 315 V C 0.664 176.714 176.094 -0.073 0.000 1.028 315 V CA -0.082 62.145 62.300 -0.123 0.000 0.851 315 V CB 1.392 33.266 31.823 0.085 0.000 1.000 315 V HN 0.504 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.316 120.400 -0.140 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543