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 1ref_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.684 174.700 -0.027 0.000 1.109 2 T CA 0.000 62.055 62.100 -0.074 0.000 1.349 2 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 3 I N -0.536 120.041 120.570 0.011 0.000 3.145 3 I HA 0.789 4.959 4.170 -0.000 0.000 0.313 3 I C -0.691 175.519 176.117 0.155 0.000 1.122 3 I CA -1.289 60.050 61.300 0.066 0.000 0.987 3 I CB 1.740 39.779 38.000 0.064 0.000 1.236 3 I HN 0.264 nan 8.210 nan 0.000 0.453 4 Q N 1.858 121.753 119.800 0.157 0.000 2.199 4 Q HA 0.493 4.833 4.340 -0.000 0.000 0.232 4 Q C -2.447 173.676 176.000 0.204 0.000 0.969 4 Q CA -1.677 54.231 55.803 0.176 0.000 0.925 4 Q CB 0.763 29.536 28.738 0.058 0.000 1.198 4 Q HN 0.455 nan 8.270 nan 0.000 0.494 5 P HA 0.068 nan 4.420 nan 0.000 0.263 5 P C -0.238 177.035 177.300 -0.045 0.000 1.175 5 P CA 0.597 63.547 63.100 -0.249 0.000 0.761 5 P CB 0.343 31.762 31.700 -0.469 0.000 0.794 6 G N 1.162 109.954 108.800 -0.013 0.000 2.313 6 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 6 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 6 G C -1.248 173.588 174.900 -0.107 0.000 1.356 6 G CA -0.331 44.762 45.100 -0.010 0.000 0.833 6 G HN 0.705 nan 8.290 nan 0.000 0.552 7 T N -2.629 111.760 114.554 -0.274 0.000 2.916 7 T HA 1.020 5.370 4.350 -0.000 0.000 0.292 7 T C 0.413 174.562 174.700 -0.919 0.000 1.064 7 T CA 0.258 61.928 62.100 -0.716 0.000 1.011 7 T CB 1.990 70.617 68.868 -0.402 0.000 1.152 7 T HN 2.568 nan 8.240 nan 0.000 0.510 8 G N -0.196 107.694 108.800 -1.516 0.000 2.368 8 G HA2 0.405 4.365 3.960 -0.000 0.000 0.269 8 G HA3 0.405 4.365 3.960 -0.000 0.000 0.269 8 G C -2.454 171.809 174.900 -1.061 0.000 1.291 8 G CA -0.959 43.561 45.100 -0.966 0.000 0.903 8 G HN 0.747 nan 8.290 nan 0.000 0.483 9 Y N 1.007 121.255 120.300 -0.088 0.000 2.376 9 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 9 Y C 0.217 176.289 175.900 0.286 0.000 0.965 9 Y CA -0.873 57.302 58.100 0.124 0.000 1.078 9 Y CB 2.392 40.920 38.460 0.114 0.000 1.193 9 Y HN 0.562 nan 8.280 nan 0.000 0.452 10 N N 3.198 122.169 118.700 0.452 0.000 2.480 10 N HA 0.158 4.898 4.740 -0.000 0.000 0.289 10 N C -1.075 174.589 175.510 0.257 0.000 1.073 10 N CA -0.253 52.968 53.050 0.285 0.000 0.885 10 N CB 0.780 39.340 38.487 0.122 0.000 1.421 10 N HN 0.835 nan 8.380 nan 0.000 0.503 11 N N 2.650 121.466 118.700 0.193 0.000 2.725 11 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 11 N C 0.869 176.508 175.510 0.215 0.000 1.103 11 N CA 1.675 54.835 53.050 0.183 0.000 0.707 11 N CB -1.384 37.207 38.487 0.173 0.000 1.043 11 N HN 1.040 nan 8.380 nan 0.000 0.553 12 G N -2.597 106.297 108.800 0.156 0.000 2.234 12 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.235 12 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.235 12 G C -0.199 174.642 174.900 -0.098 0.000 0.997 12 G CA 0.339 45.434 45.100 -0.008 0.000 0.623 12 G HN 0.413 nan 8.290 nan 0.000 0.514 13 Y N -0.330 120.079 120.300 0.181 0.000 2.487 13 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 13 Y C 0.289 176.329 175.900 0.234 0.000 1.076 13 Y CA -1.367 56.809 58.100 0.127 0.000 1.115 13 Y CB 1.146 39.582 38.460 -0.041 0.000 1.235 13 Y HN 0.176 nan 8.280 nan 0.000 0.468 14 F N 3.854 123.873 119.950 0.115 0.000 2.389 14 F HA 0.449 4.976 4.527 -0.000 0.000 0.337 14 F C -0.882 174.838 175.800 -0.133 0.000 1.112 14 F CA -0.898 56.947 58.000 -0.259 0.000 1.192 14 F CB 0.303 39.102 39.000 -0.334 0.000 1.185 14 F HN 0.407 nan 8.300 nan 0.000 0.552 15 Y N 1.799 121.375 120.300 -1.206 0.000 2.581 15 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 15 Y C -1.309 173.849 175.900 -1.236 0.000 1.036 15 Y CA -1.515 56.066 58.100 -0.864 0.000 1.042 15 Y CB 1.416 39.640 38.460 -0.393 0.000 1.289 15 Y HN 0.580 nan 8.280 nan 0.000 0.471 16 S N 2.489 117.812 115.700 -0.629 0.000 2.614 16 S HA 0.517 4.987 4.470 -0.000 0.000 0.275 16 S C -2.521 171.920 174.600 -0.264 0.000 1.161 16 S CA -0.440 57.427 58.200 -0.554 0.000 0.969 16 S CB 0.687 63.457 63.200 -0.716 0.000 1.059 16 S HN 0.769 nan 8.310 nan 0.000 0.482 17 Y N 4.759 124.853 120.300 -0.343 0.000 2.361 17 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 17 Y C -1.467 174.393 175.900 -0.067 0.000 0.965 17 Y CA -1.426 56.441 58.100 -0.389 0.000 1.091 17 Y CB 1.207 39.214 38.460 -0.754 0.000 1.182 17 Y HN 0.846 nan 8.280 nan 0.000 0.450 18 W N 8.328 129.305 121.300 -0.538 0.000 3.127 18 W HA 0.598 5.257 4.660 -0.000 0.000 0.330 18 W C -1.969 174.299 176.519 -0.418 0.000 1.187 18 W CA -0.575 56.493 57.345 -0.463 0.000 1.198 18 W CB 1.444 30.805 29.460 -0.164 0.000 1.408 18 W HN 0.703 nan 8.180 nan 0.000 0.529 19 N N 1.369 119.199 118.700 -1.451 0.000 2.708 19 N HA 0.243 4.983 4.740 -0.000 0.000 0.257 19 N C -0.466 174.094 175.510 -1.583 0.000 1.373 19 N CA -0.534 51.744 53.050 -1.286 0.000 0.843 19 N CB 1.264 39.384 38.487 -0.613 0.000 1.503 19 N HN 0.366 nan 8.380 nan 0.000 0.504 20 D N -1.548 118.248 120.400 -1.006 0.000 2.352 20 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 20 D C 1.171 177.306 176.300 -0.276 0.000 1.055 20 D CA 0.656 54.338 54.000 -0.531 0.000 0.891 20 D CB -0.587 40.099 40.800 -0.190 0.000 0.897 20 D HN 1.046 nan 8.370 nan 0.000 0.529 21 G N -0.374 108.240 108.800 -0.310 0.000 2.254 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 21 G C 0.192 175.025 174.900 -0.111 0.000 1.003 21 G CA 0.103 45.096 45.100 -0.178 0.000 0.622 21 G HN 0.665 nan 8.290 nan 0.000 0.507 22 H N 2.073 121.033 119.070 -0.184 0.000 2.790 22 H HA 0.476 5.032 4.556 -0.000 0.000 0.358 22 H C 1.186 176.429 175.328 -0.142 0.000 1.103 22 H CA 1.146 57.106 56.048 -0.146 0.000 1.426 22 H CB 0.722 30.364 29.762 -0.201 0.000 1.424 22 H HN 0.415 nan 8.280 nan 0.000 0.599 23 G N 0.669 109.203 108.800 -0.443 0.000 2.535 23 G HA2 0.387 4.347 3.960 -0.000 0.000 0.282 23 G HA3 0.387 4.347 3.960 -0.000 0.000 0.282 23 G C 0.588 175.467 174.900 -0.036 0.000 1.350 23 G CA -0.135 44.837 45.100 -0.213 0.000 1.039 23 G HN 0.986 nan 8.290 nan 0.000 0.509 24 G N -3.048 105.743 108.800 -0.016 0.000 2.141 24 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.231 24 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.231 24 G C -0.071 174.866 174.900 0.063 0.000 0.984 24 G CA 0.294 45.428 45.100 0.057 0.000 0.660 24 G HN 1.409 nan 8.290 nan 0.000 0.525 25 V N 0.517 120.422 119.914 -0.014 0.000 2.588 25 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 25 V C -0.039 176.017 176.094 -0.064 0.000 1.042 25 V CA -0.372 61.862 62.300 -0.110 0.000 0.877 25 V CB 2.072 33.687 31.823 -0.348 0.000 0.996 25 V HN 0.254 nan 8.190 nan 0.000 0.425 26 T N 4.423 118.933 114.554 -0.073 0.000 2.833 26 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 26 T C -1.132 173.491 174.700 -0.128 0.000 1.015 26 T CA -0.247 61.811 62.100 -0.070 0.000 0.963 26 T CB 0.516 69.357 68.868 -0.046 0.000 0.955 26 T HN 0.574 nan 8.240 nan 0.000 0.449 27 Y N 2.771 122.836 120.300 -0.393 0.000 2.330 27 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 27 Y C -0.240 175.462 175.900 -0.329 0.000 1.036 27 Y CA -0.334 57.451 58.100 -0.524 0.000 1.125 27 Y CB 1.230 38.897 38.460 -1.321 0.000 1.194 27 Y HN 0.505 nan 8.280 nan 0.000 0.469 28 T N 6.118 120.233 114.554 -0.732 0.000 2.881 28 T HA 0.238 4.588 4.350 -0.000 0.000 0.291 28 T C -1.032 173.320 174.700 -0.581 0.000 0.990 28 T CA -0.979 60.831 62.100 -0.482 0.000 0.976 28 T CB 0.504 69.210 68.868 -0.271 0.000 0.970 28 T HN 0.517 nan 8.240 nan 0.000 0.438 29 N N 2.060 120.516 118.700 -0.407 0.000 2.458 29 N HA 0.431 5.171 4.740 -0.000 0.000 0.270 29 N C 0.473 175.876 175.510 -0.177 0.000 1.102 29 N CA 0.154 53.028 53.050 -0.293 0.000 0.967 29 N CB 1.582 39.888 38.487 -0.301 0.000 1.078 29 N HN 0.831 nan 8.380 nan 0.000 0.471 30 G N 2.011 110.738 108.800 -0.122 0.000 2.642 30 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 30 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 30 G C -2.614 172.261 174.900 -0.041 0.000 1.345 30 G CA -0.984 44.065 45.100 -0.086 0.000 1.043 30 G HN 0.321 nan 8.290 nan 0.000 0.528 31 P HA 0.268 nan 4.420 nan 0.000 0.271 31 P C 0.943 178.257 177.300 0.023 0.000 1.216 31 P CA 1.158 64.262 63.100 0.007 0.000 0.776 31 P CB 1.059 32.761 31.700 0.003 0.000 0.881 32 G N 3.125 111.972 108.800 0.079 0.000 2.591 32 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.298 32 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.298 32 G C 0.800 175.719 174.900 0.032 0.000 1.195 32 G CA 0.197 45.377 45.100 0.133 0.000 0.989 32 G HN 0.756 nan 8.290 nan 0.000 0.551 33 G N 0.395 109.041 108.800 -0.256 0.000 3.448 33 G HA2 0.452 4.412 3.960 -0.000 0.000 0.261 33 G HA3 0.452 4.412 3.960 -0.000 0.000 0.261 33 G C 0.526 175.275 174.900 -0.252 0.000 1.173 33 G CA 1.127 45.796 45.100 -0.717 0.000 0.835 33 G HN 0.762 nan 8.290 nan 0.000 0.534 34 Q N 0.419 120.154 119.800 -0.110 0.000 2.230 34 Q HA 0.609 4.949 4.340 -0.000 0.000 0.253 34 Q C -1.146 174.852 176.000 -0.003 0.000 0.919 34 Q CA -0.907 54.848 55.803 -0.081 0.000 0.908 34 Q CB 1.139 29.817 28.738 -0.100 0.000 1.245 34 Q HN 0.230 nan 8.270 nan 0.000 0.437 35 F N -0.674 119.187 119.950 -0.149 0.000 2.619 35 F HA 0.705 5.231 4.527 -0.000 0.000 0.308 35 F C -1.489 174.173 175.800 -0.231 0.000 1.097 35 F CA -0.843 56.998 58.000 -0.266 0.000 0.953 35 F CB 1.659 40.503 39.000 -0.260 0.000 1.287 35 F HN 0.281 nan 8.300 nan 0.000 0.446 36 S N 1.564 117.115 115.700 -0.248 0.000 2.526 36 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 36 S C -1.256 173.270 174.600 -0.124 0.000 1.092 36 S CA -0.761 57.323 58.200 -0.193 0.000 0.980 36 S CB 2.044 65.146 63.200 -0.164 0.000 1.048 36 S HN 0.637 nan 8.310 nan 0.000 0.483 37 V N 3.096 123.057 119.914 0.078 0.000 2.638 37 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 37 V C -0.787 175.509 176.094 0.337 0.000 1.052 37 V CA -0.802 61.613 62.300 0.191 0.000 0.885 37 V CB 1.923 33.961 31.823 0.358 0.000 0.999 37 V HN 0.848 nan 8.190 nan 0.000 0.424 38 N N 3.857 122.703 118.700 0.244 0.000 2.410 38 N HA 0.537 5.277 4.740 -0.000 0.000 0.287 38 N C -1.493 174.164 175.510 0.245 0.000 1.044 38 N CA -0.353 52.808 53.050 0.186 0.000 0.881 38 N CB 2.747 41.245 38.487 0.018 0.000 1.405 38 N HN 0.884 nan 8.380 nan 0.000 0.490 39 W N 1.257 122.514 121.300 -0.073 0.000 3.033 39 W HA 0.679 5.339 4.660 -0.000 0.000 0.336 39 W C -1.004 175.507 176.519 -0.014 0.000 1.173 39 W CA -1.091 56.202 57.345 -0.086 0.000 1.185 39 W CB 0.903 30.271 29.460 -0.152 0.000 1.425 39 W HN 0.370 nan 8.180 nan 0.000 0.536 40 S N 2.457 118.209 115.700 0.086 0.000 2.668 40 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 40 S C -0.609 174.055 174.600 0.106 0.000 1.170 40 S CA -0.944 57.260 58.200 0.007 0.000 0.994 40 S CB 0.868 64.047 63.200 -0.036 0.000 1.051 40 S HN 0.809 nan 8.310 nan 0.000 0.484 41 N N 1.214 119.991 118.700 0.128 0.000 2.714 41 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 41 N C 0.343 175.987 175.510 0.224 0.000 1.024 41 N CA 1.335 54.481 53.050 0.160 0.000 0.726 41 N CB -1.788 36.778 38.487 0.132 0.000 0.908 41 N HN 1.072 nan 8.380 nan 0.000 0.542 42 S N -1.686 114.138 115.700 0.206 0.000 2.607 42 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 42 S C 1.111 175.424 174.600 -0.478 0.000 1.166 42 S CA 0.066 58.343 58.200 0.128 0.000 1.021 42 S CB 1.825 65.167 63.200 0.237 0.000 1.113 42 S HN 0.372 nan 8.310 nan 0.000 0.531 43 G N -0.188 108.239 108.800 -0.622 0.000 3.310 43 G HA2 0.339 4.299 3.960 -0.000 0.000 0.176 43 G HA3 0.339 4.299 3.960 -0.000 0.000 0.176 43 G C -0.852 173.457 174.900 -0.986 0.000 1.307 43 G CA -0.805 43.351 45.100 -1.573 0.000 0.935 43 G HN 0.829 nan 8.290 nan 0.000 0.628 44 N N -0.279 118.062 118.700 -0.598 0.000 2.408 44 N HA 0.542 5.282 4.740 -0.000 0.000 0.280 44 N C -1.455 174.038 175.510 -0.028 0.000 1.002 44 N CA -0.503 52.455 53.050 -0.154 0.000 0.907 44 N CB 1.197 39.792 38.487 0.180 0.000 1.161 44 N HN 0.349 nan 8.380 nan 0.000 0.488 45 F N 1.068 120.984 119.950 -0.058 0.000 2.645 45 F HA 0.724 5.251 4.527 -0.000 0.000 0.310 45 F C -1.835 174.045 175.800 0.133 0.000 1.102 45 F CA -0.844 57.145 58.000 -0.018 0.000 0.952 45 F CB 1.033 39.977 39.000 -0.092 0.000 1.326 45 F HN -0.013 nan 8.300 nan 0.000 0.456 46 V N 1.353 121.484 119.914 0.361 0.000 2.668 46 V HA 0.899 5.019 4.120 -0.000 0.000 0.304 46 V C -0.334 175.919 176.094 0.264 0.000 1.071 46 V CA -0.301 62.085 62.300 0.143 0.000 0.894 46 V CB 1.380 33.217 31.823 0.022 0.000 1.008 46 V HN 1.347 nan 8.190 nan 0.000 0.425 47 G N 1.649 110.560 108.800 0.184 0.000 2.742 47 G HA2 0.869 4.829 3.960 -0.000 0.000 0.296 47 G HA3 0.869 4.829 3.960 -0.000 0.000 0.296 47 G C -0.594 174.201 174.900 -0.175 0.000 1.436 47 G CA 0.039 45.159 45.100 0.033 0.000 0.928 47 G HN 1.317 nan 8.290 nan 0.000 0.520 48 G N -0.239 108.280 108.800 -0.467 0.000 2.328 48 G HA2 0.540 4.500 3.960 -0.000 0.000 0.295 48 G HA3 0.540 4.500 3.960 -0.000 0.000 0.295 48 G C -1.667 172.862 174.900 -0.619 0.000 1.413 48 G CA -0.883 43.556 45.100 -1.101 0.000 0.817 48 G HN 0.595 nan 8.290 nan 0.000 0.546 49 K N -0.721 119.383 120.400 -0.493 0.000 2.208 49 K HA 0.809 5.129 4.320 -0.000 0.000 0.247 49 K C 0.324 176.872 176.600 -0.087 0.000 0.953 49 K CA 0.015 56.221 56.287 -0.134 0.000 0.837 49 K CB 2.183 34.670 32.500 -0.022 0.000 1.131 49 K HN 1.114 nan 8.250 nan 0.000 0.431 50 G N 0.763 109.496 108.800 -0.111 0.000 2.623 50 G HA2 0.212 4.172 3.960 -0.000 0.000 0.085 50 G HA3 0.212 4.172 3.960 -0.000 0.000 0.085 50 G C -1.758 172.902 174.900 -0.399 0.000 1.116 50 G CA -0.639 44.258 45.100 -0.339 0.000 1.200 50 G HN 0.495 nan 8.290 nan 0.000 0.556 51 W N -0.073 121.447 121.300 0.368 0.000 2.950 51 W HA 0.721 5.381 4.660 -0.000 0.000 0.340 51 W C -0.886 175.640 176.519 0.012 0.000 1.139 51 W CA -0.456 57.042 57.345 0.255 0.000 1.188 51 W CB 2.195 31.779 29.460 0.206 0.000 1.426 51 W HN 0.551 nan 8.180 nan 0.000 0.531 52 Q N 2.929 122.791 119.800 0.103 0.000 2.374 52 Q HA 0.341 4.680 4.340 -0.000 0.000 0.250 52 Q C -2.488 173.522 176.000 0.018 0.000 0.918 52 Q CA -1.140 54.519 55.803 -0.240 0.000 0.778 52 Q CB 1.887 29.993 28.738 -1.053 0.000 1.328 52 Q HN 0.132 nan 8.270 nan 0.000 0.445 53 P HA 0.580 nan 4.420 nan 0.000 0.281 53 P C -0.149 177.210 177.300 0.099 0.000 1.281 53 P CA -0.418 62.689 63.100 0.013 0.000 0.811 53 P CB 1.113 32.809 31.700 -0.007 0.000 1.154 54 G N -0.529 108.330 108.800 0.098 0.000 2.535 54 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 54 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 54 G C -0.543 174.387 174.900 0.050 0.000 1.237 54 G CA -0.363 44.819 45.100 0.137 0.000 0.986 54 G HN 0.783 nan 8.290 nan 0.000 0.494 55 T N -2.947 111.631 114.554 0.039 0.000 2.906 55 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 55 T C 0.321 175.063 174.700 0.070 0.000 1.075 55 T CA -0.914 61.190 62.100 0.005 0.000 1.005 55 T CB 2.256 71.104 68.868 -0.034 0.000 1.136 55 T HN 0.357 nan 8.240 nan 0.000 0.498 56 K N 1.051 121.469 120.400 0.029 0.000 2.458 56 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 56 K C 0.709 177.451 176.600 0.238 0.000 1.024 56 K CA 0.074 56.441 56.287 0.133 0.000 1.108 56 K CB -0.080 32.386 32.500 -0.056 0.000 0.846 56 K HN 0.661 nan 8.250 nan 0.000 0.518 57 N N 0.322 119.081 118.700 0.098 0.000 2.217 57 N HA -0.021 4.719 4.740 -0.000 0.000 0.239 57 N C -0.611 174.877 175.510 -0.036 0.000 1.330 57 N CA -0.345 52.714 53.050 0.016 0.000 0.838 57 N CB 0.202 38.684 38.487 -0.008 0.000 1.287 57 N HN -0.078 nan 8.380 nan 0.000 0.498 58 K N 1.025 121.399 120.400 -0.042 0.000 2.350 58 K HA 0.280 4.600 4.320 -0.000 0.000 0.279 58 K C -0.747 175.792 176.600 -0.100 0.000 1.027 58 K CA -0.293 55.920 56.287 -0.123 0.000 0.969 58 K CB 1.012 33.374 32.500 -0.229 0.000 0.954 58 K HN -0.113 nan 8.250 nan 0.000 0.474 59 V N 6.818 126.679 119.914 -0.090 0.000 2.333 59 V HA 0.272 4.392 4.120 -0.000 0.000 0.274 59 V C 0.013 176.119 176.094 0.020 0.000 1.028 59 V CA -0.608 61.679 62.300 -0.022 0.000 0.851 59 V CB 0.659 32.480 31.823 -0.003 0.000 1.000 59 V HN 0.651 nan 8.190 nan 0.000 0.456 60 I N 5.517 126.148 120.570 0.102 0.000 2.331 60 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 60 I C 0.026 176.357 176.117 0.357 0.000 0.998 60 I CA -0.292 61.163 61.300 0.259 0.000 1.267 60 I CB 1.049 39.251 38.000 0.337 0.000 1.386 60 I HN 0.545 nan 8.210 nan 0.000 0.476 61 N N 7.214 126.145 118.700 0.384 0.000 2.405 61 N HA 0.609 5.349 4.740 -0.000 0.000 0.299 61 N C -1.002 174.754 175.510 0.410 0.000 1.075 61 N CA -0.321 52.915 53.050 0.310 0.000 0.884 61 N CB 2.369 40.973 38.487 0.196 0.000 1.194 61 N HN 0.437 nan 8.380 nan 0.000 0.491 62 F N -1.197 118.839 119.950 0.144 0.000 2.631 62 F HA 0.746 5.273 4.527 -0.000 0.000 0.308 62 F C -0.667 175.180 175.800 0.079 0.000 1.097 62 F CA -1.071 56.999 58.000 0.117 0.000 0.952 62 F CB 1.382 40.466 39.000 0.140 0.000 1.307 62 F HN 0.419 nan 8.300 nan 0.000 0.450 63 S N 0.745 116.497 115.700 0.086 0.000 2.552 63 S HA 0.971 5.441 4.470 -0.000 0.000 0.272 63 S C -0.706 173.922 174.600 0.047 0.000 1.150 63 S CA -0.171 58.021 58.200 -0.013 0.000 0.849 63 S CB 1.219 64.388 63.200 -0.051 0.000 1.113 63 S HN 2.598 nan 8.310 nan 0.000 0.458 64 G N 0.888 109.715 108.800 0.044 0.000 2.339 64 G HA2 0.445 4.405 3.960 -0.000 0.000 0.275 64 G HA3 0.445 4.405 3.960 -0.000 0.000 0.275 64 G C -0.900 174.045 174.900 0.075 0.000 1.323 64 G CA -0.151 44.969 45.100 0.033 0.000 0.927 64 G HN 2.015 nan 8.290 nan 0.000 0.486 65 S N -1.119 114.624 115.700 0.071 0.000 2.475 65 S HA 0.708 5.178 4.470 -0.000 0.000 0.298 65 S C -1.139 173.585 174.600 0.207 0.000 1.119 65 S CA -0.610 57.655 58.200 0.108 0.000 1.085 65 S CB 1.979 65.209 63.200 0.049 0.000 1.028 65 S HN 1.705 nan 8.310 nan 0.000 0.489 66 Y N 2.355 122.709 120.300 0.091 0.000 2.349 66 Y HA 0.486 5.036 4.550 -0.000 0.000 0.324 66 Y C -1.444 174.526 175.900 0.116 0.000 1.005 66 Y CA -1.244 56.940 58.100 0.140 0.000 1.240 66 Y CB 1.058 39.624 38.460 0.178 0.000 1.117 66 Y HN 0.878 nan 8.280 nan 0.000 0.463 67 N N 8.301 126.847 118.700 -0.257 0.000 2.804 67 N HA 0.300 5.040 4.740 -0.000 0.000 0.251 67 N C -3.016 172.261 175.510 -0.389 0.000 1.250 67 N CA -1.421 51.455 53.050 -0.290 0.000 0.820 67 N CB 1.249 39.642 38.487 -0.155 0.000 1.156 67 N HN 0.340 nan 8.380 nan 0.000 0.512 68 P HA 0.145 nan 4.420 nan 0.000 0.277 68 P C -0.772 176.443 177.300 -0.142 0.000 1.240 68 P CA -0.275 62.679 63.100 -0.243 0.000 0.798 68 P CB 1.078 32.680 31.700 -0.164 0.000 0.979 69 N N 0.525 119.171 118.700 -0.090 0.000 2.791 69 N HA 0.440 5.180 4.740 -0.000 0.000 0.265 69 N C -0.105 175.436 175.510 0.051 0.000 1.580 69 N CA 0.024 53.040 53.050 -0.057 0.000 0.809 69 N CB 0.075 38.475 38.487 -0.145 0.000 1.178 69 N HN 0.792 nan 8.380 nan 0.000 0.499 70 G N 1.065 109.939 108.800 0.123 0.000 2.236 70 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.231 70 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.231 70 G C -1.327 173.719 174.900 0.243 0.000 1.334 70 G CA -1.028 44.179 45.100 0.178 0.000 1.137 70 G HN 0.475 nan 8.290 nan 0.000 0.482 71 N N 0.534 119.385 118.700 0.251 0.000 2.405 71 N HA 0.471 5.211 4.740 -0.000 0.000 0.260 71 N C -0.364 175.242 175.510 0.160 0.000 1.152 71 N CA 0.772 53.960 53.050 0.231 0.000 0.948 71 N CB 0.476 39.084 38.487 0.201 0.000 1.111 71 N HN 0.797 nan 8.380 nan 0.000 0.485 72 S N 2.949 118.729 115.700 0.133 0.000 2.552 72 S HA 0.464 4.934 4.470 -0.000 0.000 0.272 72 S C -2.042 172.699 174.600 0.236 0.000 1.150 72 S CA -0.601 57.642 58.200 0.071 0.000 0.849 72 S CB 0.575 64.047 63.200 0.454 0.000 1.113 72 S HN 0.458 nan 8.310 nan 0.000 0.458 73 Y N 1.259 121.751 120.300 0.321 0.000 2.576 73 Y HA 0.807 5.357 4.550 -0.000 0.000 0.346 73 Y C -0.644 175.301 175.900 0.075 0.000 1.018 73 Y CA -1.366 56.895 58.100 0.269 0.000 1.050 73 Y CB 1.444 40.037 38.460 0.220 0.000 1.280 73 Y HN 0.589 nan 8.280 nan 0.000 0.474 74 L N 2.658 123.910 121.223 0.048 0.000 2.406 74 L HA 0.857 5.197 4.340 -0.000 0.000 0.270 74 L C -0.785 176.050 176.870 -0.058 0.000 0.982 74 L CA -0.271 54.419 54.840 -0.251 0.000 0.843 74 L CB 0.985 42.547 42.059 -0.828 0.000 1.225 74 L HN 0.756 nan 8.230 nan 0.000 0.412 75 S N 2.588 118.291 115.700 0.005 0.000 2.611 75 S HA 0.640 5.110 4.470 -0.000 0.000 0.268 75 S C -1.074 173.554 174.600 0.047 0.000 1.156 75 S CA -0.951 57.276 58.200 0.046 0.000 0.817 75 S CB 1.202 64.544 63.200 0.236 0.000 1.122 75 S HN 0.313 nan 8.310 nan 0.000 0.466 76 V N 2.605 122.555 119.914 0.060 0.000 2.427 76 V HA 0.409 4.529 4.120 -0.000 0.000 0.268 76 V C -0.719 175.467 176.094 0.153 0.000 1.046 76 V CA 0.020 62.394 62.300 0.123 0.000 0.970 76 V CB -0.311 31.583 31.823 0.118 0.000 1.001 76 V HN 0.804 nan 8.190 nan 0.000 0.476 77 Y N 4.259 124.504 120.300 -0.091 0.000 2.499 77 Y HA 0.866 5.416 4.550 -0.000 0.000 0.347 77 Y C 0.163 175.748 175.900 -0.524 0.000 0.987 77 Y CA -0.054 57.785 58.100 -0.435 0.000 1.044 77 Y CB 2.262 40.477 38.460 -0.408 0.000 1.245 77 Y HN 0.748 nan 8.280 nan 0.000 0.461 78 G N 2.101 109.762 108.800 -1.898 0.000 2.488 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.301 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.301 78 G C -2.535 171.240 174.900 -1.876 0.000 1.339 78 G CA -0.959 43.161 45.100 -1.632 0.000 0.803 78 G HN 0.623 nan 8.290 nan 0.000 0.482 79 W N -0.626 120.017 121.300 -1.094 0.000 2.975 79 W HA 0.784 5.444 4.660 0.000 0.000 0.342 79 W C 0.205 176.517 176.519 -0.345 0.000 1.168 79 W CA -0.633 56.268 57.345 -0.741 0.000 1.141 79 W CB 2.513 31.465 29.460 -0.847 0.000 1.445 79 W HN 0.705 nan 8.180 nan 0.000 0.560 80 S N 0.865 116.563 115.700 -0.004 0.000 2.569 80 S HA 0.783 5.253 4.470 -0.000 0.000 0.280 80 S C -1.111 173.468 174.600 -0.034 0.000 1.111 80 S CA -0.825 57.354 58.200 -0.036 0.000 0.887 80 S CB 1.088 64.248 63.200 -0.066 0.000 1.095 80 S HN 0.492 nan 8.310 nan 0.000 0.476 81 R N 2.092 122.561 120.500 -0.051 0.000 2.670 81 R HA 0.502 4.842 4.340 -0.000 0.000 0.289 81 R C -0.778 175.502 176.300 -0.033 0.000 0.965 81 R CA -0.885 55.185 56.100 -0.050 0.000 0.899 81 R CB 0.998 31.255 30.300 -0.072 0.000 1.173 81 R HN 0.819 nan 8.270 nan 0.000 0.456 82 N N 1.698 120.388 118.700 -0.017 0.000 2.614 82 N HA -0.112 4.628 4.740 -0.000 0.000 0.276 82 N C -2.496 173.015 175.510 0.002 0.000 1.119 82 N CA 0.557 53.604 53.050 -0.004 0.000 0.742 82 N CB -0.909 37.570 38.487 -0.013 0.000 0.900 82 N HN 0.496 nan 8.380 nan 0.000 0.549 83 P HA 0.188 nan 4.420 nan 0.000 0.279 83 P C 0.103 177.415 177.300 0.020 0.000 1.252 83 P CA -0.813 62.311 63.100 0.039 0.000 0.811 83 P CB 0.998 32.747 31.700 0.081 0.000 1.035 84 L N 3.286 124.535 121.223 0.042 0.000 2.385 84 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 84 L C -0.503 176.388 176.870 0.035 0.000 1.106 84 L CA 0.421 55.287 54.840 0.043 0.000 0.856 84 L CB -0.871 41.231 42.059 0.072 0.000 1.186 84 L HN 0.175 nan 8.230 nan 0.000 0.453 85 I N 4.670 125.188 120.570 -0.086 0.000 2.582 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 85 I C -0.366 175.380 176.117 -0.619 0.000 1.066 85 I CA -0.497 60.605 61.300 -0.329 0.000 1.053 85 I CB 1.976 39.650 38.000 -0.543 0.000 1.241 85 I HN 0.578 nan 8.210 nan 0.000 0.421 86 E N 6.195 125.848 120.200 -0.912 0.000 2.129 86 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 86 E C -1.713 174.310 176.600 -0.963 0.000 0.900 86 E CA -0.486 54.966 56.400 -1.580 0.000 0.755 86 E CB 1.302 29.974 29.700 -1.714 0.000 1.117 86 E HN 0.471 nan 8.360 nan 0.000 0.410 87 Y N 2.338 122.057 120.300 -0.968 0.000 2.487 87 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 87 Y C -1.637 173.950 175.900 -0.522 0.000 1.076 87 Y CA -1.140 56.615 58.100 -0.575 0.000 1.115 87 Y CB 0.920 39.292 38.460 -0.147 0.000 1.235 87 Y HN 0.280 nan 8.280 nan 0.000 0.468 88 Y N 2.514 122.740 120.300 -0.123 0.000 2.421 88 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 88 Y C -0.790 175.274 175.900 0.274 0.000 0.996 88 Y CA -1.233 56.840 58.100 -0.045 0.000 1.046 88 Y CB 2.208 40.372 38.460 -0.493 0.000 1.226 88 Y HN 0.605 nan 8.280 nan 0.000 0.445 89 I N 4.400 125.199 120.570 0.382 0.000 2.621 89 I HA 0.239 4.409 4.170 -0.000 0.000 0.276 89 I C -0.926 175.351 176.117 0.268 0.000 1.118 89 I CA -0.674 60.757 61.300 0.218 0.000 1.159 89 I CB 0.745 38.659 38.000 -0.143 0.000 1.357 89 I HN 0.285 nan 8.210 nan 0.000 0.513 90 V N 5.712 125.854 119.914 0.379 0.000 2.446 90 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 90 V C 1.243 177.514 176.094 0.295 0.000 1.030 90 V CA 0.118 62.610 62.300 0.319 0.000 1.033 90 V CB 0.525 32.530 31.823 0.303 0.000 0.993 90 V HN 0.620 nan 8.190 nan 0.000 0.477 91 E N 2.894 123.204 120.200 0.183 0.000 2.276 91 E HA 0.127 4.476 4.350 -0.000 0.000 0.193 91 E C 0.461 177.120 176.600 0.098 0.000 0.983 91 E CA 0.348 56.855 56.400 0.177 0.000 0.861 91 E CB 0.336 30.118 29.700 0.136 0.000 0.817 91 E HN 0.675 nan 8.360 nan 0.000 0.485 92 N N -0.625 118.077 118.700 0.003 0.000 2.745 92 N HA 0.260 5.000 4.740 -0.000 0.000 0.256 92 N C -1.684 173.853 175.510 0.045 0.000 1.268 92 N CA -0.523 52.425 53.050 -0.169 0.000 0.887 92 N CB 1.447 39.939 38.487 0.009 0.000 1.575 92 N HN -0.103 nan 8.380 nan 0.000 0.496 93 F N -1.088 118.830 119.950 -0.052 0.000 2.711 93 F HA 0.838 5.365 4.527 -0.000 0.000 0.313 93 F C 0.644 176.604 175.800 0.267 0.000 1.141 93 F CA -0.687 57.465 58.000 0.254 0.000 0.941 93 F CB 0.488 39.647 39.000 0.265 0.000 1.349 93 F HN 0.379 nan 8.300 nan 0.000 0.464 94 G N 0.044 109.226 108.800 0.636 0.000 3.311 94 G HA2 0.310 4.270 3.960 -0.000 0.000 0.169 94 G HA3 0.310 4.270 3.960 -0.000 0.000 0.169 94 G C 0.744 175.920 174.900 0.460 0.000 1.852 94 G CA 0.363 45.711 45.100 0.412 0.000 1.010 94 G HN 1.038 nan 8.290 nan 0.000 0.530 95 T N -3.271 111.507 114.554 0.373 0.000 3.088 95 T HA 0.138 4.487 4.350 -0.000 0.000 0.259 95 T C 0.260 175.183 174.700 0.372 0.000 1.122 95 T CA 0.462 62.758 62.100 0.326 0.000 1.095 95 T CB -0.147 68.861 68.868 0.234 0.000 0.930 95 T HN 0.218 nan 8.240 nan 0.000 0.508 96 Y N 2.394 122.837 120.300 0.238 0.000 2.328 96 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 96 Y C -0.498 175.300 175.900 -0.169 0.000 0.960 96 Y CA -2.076 56.068 58.100 0.073 0.000 1.134 96 Y CB 0.986 39.475 38.460 0.049 0.000 1.166 96 Y HN -0.046 nan 8.280 nan 0.000 0.464 97 N N 8.423 126.603 118.700 -0.866 0.000 2.420 97 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 97 N C -1.841 172.860 175.510 -1.348 0.000 1.144 97 N CA -1.806 50.455 53.050 -1.315 0.000 0.952 97 N CB 1.489 39.497 38.487 -0.799 0.000 1.081 97 N HN 0.478 nan 8.380 nan 0.000 0.480 98 P HA -0.127 nan 4.420 nan 0.000 0.221 98 P C 0.718 177.212 177.300 -1.344 0.000 1.145 98 P CA 1.021 63.441 63.100 -1.133 0.000 0.795 98 P CB 0.146 30.884 31.700 -1.604 0.000 0.775 99 S N -2.233 112.693 115.700 -1.290 0.000 2.631 99 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 99 S C 0.734 174.763 174.600 -0.952 0.000 0.958 99 S CA -0.265 57.104 58.200 -1.385 0.000 0.920 99 S CB -1.419 60.600 63.200 -1.969 0.000 0.776 99 S HN -0.009 nan 8.310 nan 0.000 0.517 100 T N 2.699 116.778 114.554 -0.793 0.000 2.831 100 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 100 T C 1.451 175.965 174.700 -0.311 0.000 0.981 100 T CA 0.874 62.668 62.100 -0.511 0.000 1.174 100 T CB 0.202 68.737 68.868 -0.555 0.000 0.929 100 T HN 0.876 nan 8.240 nan 0.000 0.532 101 G N 2.411 111.084 108.800 -0.211 0.000 2.234 101 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 101 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 101 G C 0.388 175.222 174.900 -0.110 0.000 0.987 101 G CA 0.083 45.111 45.100 -0.121 0.000 0.625 101 G HN 1.163 nan 8.290 nan 0.000 0.532 102 A N 0.273 122.979 122.820 -0.191 0.000 2.313 102 A HA 0.707 5.027 4.320 -0.000 0.000 0.261 102 A C 0.921 178.544 177.584 0.065 0.000 1.090 102 A CA 1.060 53.034 52.037 -0.105 0.000 0.807 102 A CB 0.219 19.057 19.000 -0.270 0.000 1.055 102 A HN 1.644 nan 8.150 nan 0.000 0.492 103 T N -0.228 114.405 114.554 0.132 0.000 2.743 103 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 103 T C -0.196 174.610 174.700 0.178 0.000 0.945 103 T CA -0.633 61.547 62.100 0.133 0.000 1.030 103 T CB 0.576 69.484 68.868 0.067 0.000 0.912 103 T HN 0.603 nan 8.240 nan 0.000 0.483 104 K N 3.488 123.940 120.400 0.088 0.000 2.349 104 K HA 0.277 4.597 4.320 -0.000 0.000 0.288 104 K C 0.497 176.996 176.600 -0.168 0.000 1.058 104 K CA -0.536 55.619 56.287 -0.220 0.000 0.953 104 K CB 0.351 32.746 32.500 -0.175 0.000 0.997 104 K HN 0.686 nan 8.250 nan 0.000 0.477 105 L N 2.674 123.769 121.223 -0.214 0.000 2.357 105 L HA 0.269 4.609 4.340 -0.000 0.000 0.211 105 L C 1.153 177.962 176.870 -0.101 0.000 1.075 105 L CA 0.331 55.098 54.840 -0.121 0.000 0.830 105 L CB 0.318 42.315 42.059 -0.103 0.000 0.996 105 L HN 0.905 nan 8.230 nan 0.000 0.467 106 G N -0.605 108.119 108.800 -0.128 0.000 2.348 106 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 106 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 106 G C -1.797 173.071 174.900 -0.054 0.000 1.258 106 G CA -0.593 44.465 45.100 -0.069 0.000 0.868 106 G HN -0.014 nan 8.290 nan 0.000 0.488 107 E N -1.617 118.581 120.200 -0.003 0.000 2.356 107 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 107 E C -1.667 174.962 176.600 0.048 0.000 0.904 107 E CA -0.893 55.531 56.400 0.040 0.000 0.757 107 E CB 3.375 33.094 29.700 0.032 0.000 1.232 107 E HN 0.582 nan 8.360 nan 0.000 0.442 108 V N 1.470 121.437 119.914 0.088 0.000 2.808 108 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 108 V C -1.326 174.817 176.094 0.081 0.000 1.099 108 V CA -0.271 62.042 62.300 0.023 0.000 0.920 108 V CB 2.357 34.127 31.823 -0.088 0.000 1.014 108 V HN 0.747 nan 8.190 nan 0.000 0.425 109 T N 4.901 119.473 114.554 0.031 0.000 2.744 109 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 109 T C -0.462 174.247 174.700 0.015 0.000 0.957 109 T CA -0.083 62.064 62.100 0.079 0.000 1.002 109 T CB 1.081 69.976 68.868 0.046 0.000 0.919 109 T HN 0.805 nan 8.240 nan 0.000 0.468 110 S N 2.590 118.354 115.700 0.107 0.000 2.533 110 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 110 S C -1.069 173.645 174.600 0.190 0.000 1.143 110 S CA -0.707 57.495 58.200 0.003 0.000 0.891 110 S CB 0.858 63.848 63.200 -0.351 0.000 1.105 110 S HN 0.802 nan 8.310 nan 0.000 0.468 111 D N 2.699 123.164 120.400 0.108 0.000 2.689 111 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 111 D C 0.890 177.285 176.300 0.159 0.000 1.148 111 D CA 1.746 55.832 54.000 0.143 0.000 0.656 111 D CB -1.458 39.460 40.800 0.197 0.000 1.050 111 D HN 1.540 nan 8.370 nan 0.000 0.426 112 G N -1.008 107.862 108.800 0.117 0.000 2.143 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 112 G C 0.155 175.110 174.900 0.092 0.000 0.981 112 G CA 0.816 45.971 45.100 0.091 0.000 0.665 112 G HN 1.038 nan 8.290 nan 0.000 0.528 113 S N -1.899 113.883 115.700 0.137 0.000 2.547 113 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 113 S C -0.227 174.455 174.600 0.136 0.000 1.150 113 S CA 0.091 58.337 58.200 0.075 0.000 0.850 113 S CB 1.882 65.065 63.200 -0.028 0.000 1.118 113 S HN 1.046 nan 8.310 nan 0.000 0.461 114 V N 3.620 123.574 119.914 0.066 0.000 2.732 114 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 114 V C -1.055 175.105 176.094 0.110 0.000 1.060 114 V CA -0.003 62.376 62.300 0.132 0.000 1.038 114 V CB 0.597 32.465 31.823 0.076 0.000 1.003 114 V HN 0.814 nan 8.190 nan 0.000 0.481 115 Y N 1.054 121.435 120.300 0.135 0.000 2.446 115 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 115 Y C 0.059 176.058 175.900 0.164 0.000 0.984 115 Y CA -1.128 57.096 58.100 0.206 0.000 1.058 115 Y CB 1.633 40.273 38.460 0.299 0.000 1.220 115 Y HN 0.560 nan 8.280 nan 0.000 0.455 116 D N 3.453 124.054 120.400 0.334 0.000 2.193 116 D HA 0.400 5.039 4.640 -0.000 0.000 0.244 116 D C -0.440 175.920 176.300 0.099 0.000 1.064 116 D CA -0.104 53.978 54.000 0.137 0.000 0.845 116 D CB 1.916 42.819 40.800 0.171 0.000 1.148 116 D HN 0.398 nan 8.370 nan 0.000 0.464 117 I N 2.498 122.991 120.570 -0.129 0.000 2.353 117 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 117 I C -0.594 175.279 176.117 -0.407 0.000 0.992 117 I CA -0.498 60.789 61.300 -0.022 0.000 1.268 117 I CB 0.560 38.627 38.000 0.111 0.000 1.387 117 I HN 0.223 nan 8.210 nan 0.000 0.478 118 Y N 4.346 124.731 120.300 0.143 0.000 2.615 118 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 118 Y C -0.297 175.686 175.900 0.138 0.000 1.089 118 Y CA -1.028 57.124 58.100 0.086 0.000 1.049 118 Y CB 1.910 40.368 38.460 -0.003 0.000 1.296 118 Y HN 0.411 nan 8.280 nan 0.000 0.470 119 R N 0.859 121.534 120.500 0.291 0.000 2.564 119 R HA 0.714 5.054 4.340 -0.000 0.000 0.284 119 R C -1.574 174.901 176.300 0.291 0.000 1.031 119 R CA -0.445 55.816 56.100 0.268 0.000 0.904 119 R CB 1.803 32.136 30.300 0.055 0.000 1.199 119 R HN 0.921 nan 8.270 nan 0.000 0.443 120 T N -0.271 114.513 114.554 0.383 0.000 2.865 120 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 120 T C -0.974 173.918 174.700 0.320 0.000 1.119 120 T CA -0.863 61.415 62.100 0.297 0.000 1.007 120 T CB 2.099 71.124 68.868 0.261 0.000 1.225 120 T HN 0.532 nan 8.240 nan 0.000 0.515 121 Q N -0.016 119.868 119.800 0.140 0.000 2.375 121 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 121 Q C -1.286 174.585 176.000 -0.216 0.000 1.074 121 Q CA -0.902 54.839 55.803 -0.103 0.000 0.808 121 Q CB 1.696 30.289 28.738 -0.241 0.000 1.327 121 Q HN 0.613 nan 8.270 nan 0.000 0.441 122 R N 2.217 122.433 120.500 -0.473 0.000 2.360 122 R HA 0.436 4.776 4.340 -0.000 0.000 0.318 122 R C -1.098 174.874 176.300 -0.546 0.000 0.950 122 R CA -0.613 55.173 56.100 -0.524 0.000 0.837 122 R CB 1.797 31.628 30.300 -0.781 0.000 1.165 122 R HN 0.353 nan 8.270 nan 0.000 0.458 123 V N 4.193 123.932 119.914 -0.293 0.000 2.407 123 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 123 V C 0.449 176.468 176.094 -0.124 0.000 1.037 123 V CA -0.841 61.336 62.300 -0.204 0.000 0.900 123 V CB 1.180 32.925 31.823 -0.132 0.000 0.983 123 V HN 0.845 nan 8.190 nan 0.000 0.459 124 N N 3.256 121.906 118.700 -0.083 0.000 2.725 124 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 124 N C -0.026 175.502 175.510 0.029 0.000 1.031 124 N CA 0.760 53.804 53.050 -0.009 0.000 0.720 124 N CB -0.453 38.032 38.487 -0.004 0.000 0.930 124 N HN 0.722 nan 8.380 nan 0.000 0.543 125 Q N -0.685 119.145 119.800 0.049 0.000 2.297 125 Q HA 0.549 4.889 4.340 -0.000 0.000 0.269 125 Q C -2.263 173.905 176.000 0.280 0.000 1.051 125 Q CA -1.718 54.171 55.803 0.143 0.000 0.869 125 Q CB 0.940 29.733 28.738 0.091 0.000 1.346 125 Q HN 0.022 nan 8.270 nan 0.000 0.457 126 P HA 0.042 nan 4.420 nan 0.000 0.268 126 P C -0.641 176.709 177.300 0.083 0.000 1.205 126 P CA 0.402 63.580 63.100 0.131 0.000 0.771 126 P CB 0.746 32.510 31.700 0.107 0.000 0.858 127 S N 1.505 117.101 115.700 -0.173 0.000 2.752 127 S HA 0.373 4.843 4.470 -0.000 0.000 0.284 127 S C 1.017 175.127 174.600 -0.817 0.000 1.189 127 S CA -0.790 57.017 58.200 -0.654 0.000 0.835 127 S CB 0.219 63.052 63.200 -0.612 0.000 1.192 127 S HN 0.361 nan 8.310 nan 0.000 0.506 128 I N -0.565 119.206 120.570 -1.331 0.000 2.756 128 I HA 0.145 4.315 4.170 -0.000 0.000 0.262 128 I C 1.521 177.345 176.117 -0.489 0.000 1.225 128 I CA 1.110 61.869 61.300 -0.901 0.000 1.472 128 I CB -0.732 36.624 38.000 -1.074 0.000 1.094 128 I HN 0.672 nan 8.210 nan 0.000 0.454 129 I N -1.248 119.075 120.570 -0.412 0.000 3.974 129 I HA 0.705 4.875 4.170 -0.000 0.000 0.334 129 I C 0.746 176.772 176.117 -0.151 0.000 1.437 129 I CA -0.088 61.075 61.300 -0.229 0.000 1.113 129 I CB -0.054 37.838 38.000 -0.180 0.000 1.063 129 I HN 0.268 nan 8.210 nan 0.000 0.400 130 G N 1.326 110.027 108.800 -0.164 0.000 2.526 130 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.250 130 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.250 130 G C -0.309 174.574 174.900 -0.028 0.000 1.289 130 G CA -0.406 44.649 45.100 -0.076 0.000 0.947 130 G HN 0.216 nan 8.290 nan 0.000 0.517 131 T N 1.345 115.911 114.554 0.021 0.000 2.793 131 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 131 T C 0.740 175.483 174.700 0.072 0.000 0.956 131 T CA 1.603 63.742 62.100 0.064 0.000 1.177 131 T CB 0.324 69.225 68.868 0.056 0.000 0.897 131 T HN 2.001 nan 8.240 nan 0.000 0.533 132 A N 3.396 126.303 122.820 0.144 0.000 2.557 132 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 132 A C -0.400 177.294 177.584 0.182 0.000 1.139 132 A CA -0.959 51.170 52.037 0.152 0.000 0.665 132 A CB 1.305 20.395 19.000 0.151 0.000 1.285 132 A HN 0.554 nan 8.150 nan 0.000 0.433 133 T N 1.310 115.929 114.554 0.108 0.000 2.797 133 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 133 T C -0.985 173.726 174.700 0.019 0.000 0.991 133 T CA 0.086 62.135 62.100 -0.085 0.000 0.979 133 T CB 0.165 68.957 68.868 -0.127 0.000 0.943 133 T HN 1.046 nan 8.240 nan 0.000 0.444 134 F N 0.157 120.029 119.950 -0.130 0.000 2.713 134 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 134 F C -1.876 173.789 175.800 -0.224 0.000 1.141 134 F CA -1.796 56.120 58.000 -0.141 0.000 0.939 134 F CB 0.801 39.799 39.000 -0.004 0.000 1.325 134 F HN 0.330 nan 8.300 nan 0.000 0.453 135 Y N 1.086 121.459 120.300 0.123 0.000 2.376 135 Y HA 0.552 5.102 4.550 -0.000 0.000 0.325 135 Y C -0.148 175.737 175.900 -0.025 0.000 1.199 135 Y CA -0.522 57.602 58.100 0.039 0.000 1.206 135 Y CB 1.541 40.057 38.460 0.093 0.000 1.229 135 Y HN 0.521 nan 8.280 nan 0.000 0.480 136 Q N 1.860 121.784 119.800 0.206 0.000 2.316 136 Q HA 0.370 4.710 4.340 -0.000 0.000 0.264 136 Q C -1.638 174.391 176.000 0.049 0.000 0.987 136 Q CA -0.915 54.881 55.803 -0.012 0.000 0.852 136 Q CB 1.813 30.619 28.738 0.113 0.000 1.287 136 Q HN 0.492 nan 8.270 nan 0.000 0.448 137 Y N 0.829 120.886 120.300 -0.405 0.000 2.342 137 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 137 Y C -0.691 174.838 175.900 -0.619 0.000 1.067 137 Y CA -1.597 56.119 58.100 -0.640 0.000 1.128 137 Y CB 0.829 38.542 38.460 -1.245 0.000 1.200 137 Y HN 0.555 nan 8.280 nan 0.000 0.464 138 W N 0.309 121.559 121.300 -0.082 0.000 2.915 138 W HA 0.648 5.308 4.660 -0.000 0.000 0.337 138 W C -0.616 176.145 176.519 0.402 0.000 1.102 138 W CA -0.618 56.840 57.345 0.188 0.000 1.224 138 W CB 2.096 31.650 29.460 0.157 0.000 1.416 138 W HN 0.207 nan 8.180 nan 0.000 0.503 139 S N 1.817 117.990 115.700 0.788 0.000 2.620 139 S HA 0.434 4.904 4.470 -0.000 0.000 0.244 139 S C -1.199 173.842 174.600 0.735 0.000 1.192 139 S CA -0.577 58.082 58.200 0.765 0.000 1.148 139 S CB 0.617 64.202 63.200 0.642 0.000 1.106 139 S HN 0.201 nan 8.310 nan 0.000 0.474 140 V N 4.410 124.716 119.914 0.653 0.000 2.364 140 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 140 V C 0.653 176.930 176.094 0.304 0.000 1.036 140 V CA -0.772 61.811 62.300 0.471 0.000 0.880 140 V CB 0.923 32.942 31.823 0.326 0.000 0.991 140 V HN 0.690 nan 8.190 nan 0.000 0.460 141 R N 3.948 124.489 120.500 0.069 0.000 2.401 141 R HA 0.209 4.549 4.340 -0.000 0.000 0.299 141 R C 1.252 177.541 176.300 -0.018 0.000 1.064 141 R CA -0.132 55.699 56.100 -0.447 0.000 1.000 141 R CB 0.475 30.524 30.300 -0.417 0.000 0.973 141 R HN 0.654 nan 8.270 nan 0.000 0.438 142 R N 2.131 122.569 120.500 -0.103 0.000 2.073 142 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 142 R C -0.027 176.201 176.300 -0.120 0.000 1.120 142 R CA 0.947 57.029 56.100 -0.031 0.000 0.967 142 R CB -0.018 30.265 30.300 -0.028 0.000 0.862 142 R HN 0.546 nan 8.270 nan 0.000 0.436 143 N N 1.626 120.270 118.700 -0.094 0.000 2.558 143 N HA 0.084 4.824 4.740 -0.000 0.000 0.233 143 N C -0.986 174.543 175.510 0.031 0.000 1.038 143 N CA 0.042 53.043 53.050 -0.083 0.000 0.934 143 N CB 0.306 38.770 38.487 -0.037 0.000 1.175 143 N HN 0.248 nan 8.380 nan 0.000 0.512 144 H N 1.604 120.647 119.070 -0.044 0.000 2.948 144 H HA 0.153 4.709 4.556 -0.000 0.000 0.351 144 H C 0.726 176.084 175.328 0.050 0.000 1.079 144 H CA -0.086 55.953 56.048 -0.016 0.000 1.407 144 H CB 0.844 30.557 29.762 -0.082 0.000 1.373 144 H HN 0.501 nan 8.280 nan 0.000 0.605 145 R N 0.159 120.806 120.500 0.245 0.000 2.692 145 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 145 R C -1.125 175.351 176.300 0.294 0.000 1.030 145 R CA -0.877 55.354 56.100 0.220 0.000 0.882 145 R CB 1.068 31.477 30.300 0.182 0.000 1.250 145 R HN 0.414 nan 8.270 nan 0.000 0.465 146 S N 0.098 115.955 115.700 0.262 0.000 2.578 146 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 146 S C -0.503 174.250 174.600 0.255 0.000 0.994 146 S CA -0.229 58.176 58.200 0.341 0.000 0.956 146 S CB 0.534 63.908 63.200 0.289 0.000 0.870 146 S HN 0.551 nan 8.310 nan 0.000 0.494 147 S N 0.207 115.872 115.700 -0.058 0.000 2.533 147 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 147 S C -0.072 174.112 174.600 -0.693 0.000 1.143 147 S CA -0.491 57.395 58.200 -0.524 0.000 0.891 147 S CB 2.068 65.143 63.200 -0.210 0.000 1.105 147 S HN 0.553 nan 8.310 nan 0.000 0.468 148 G N 1.067 109.243 108.800 -1.040 0.000 2.345 148 G HA2 0.449 4.409 3.960 -0.000 0.000 0.285 148 G HA3 0.449 4.409 3.960 -0.000 0.000 0.285 148 G C -1.749 172.958 174.900 -0.322 0.000 1.297 148 G CA -0.637 44.168 45.100 -0.493 0.000 0.875 148 G HN 0.749 nan 8.290 nan 0.000 0.506 149 S N -1.199 114.507 115.700 0.010 0.000 2.521 149 S HA 0.724 5.194 4.470 -0.000 0.000 0.295 149 S C -0.642 174.098 174.600 0.233 0.000 1.098 149 S CA -0.564 57.723 58.200 0.144 0.000 0.999 149 S CB 1.937 65.186 63.200 0.083 0.000 1.034 149 S HN 1.021 nan 8.310 nan 0.000 0.483 150 V N 3.492 123.562 119.914 0.259 0.000 2.407 150 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 150 V C -0.300 175.839 176.094 0.076 0.000 1.018 150 V CA -0.909 61.509 62.300 0.197 0.000 0.842 150 V CB 1.466 33.410 31.823 0.202 0.000 0.996 150 V HN 0.833 nan 8.190 nan 0.000 0.426 151 N N 3.475 122.186 118.700 0.019 0.000 2.482 151 N HA 0.055 4.795 4.740 -0.000 0.000 0.242 151 N C 1.504 176.919 175.510 -0.159 0.000 1.100 151 N CA 0.451 53.461 53.050 -0.067 0.000 0.946 151 N CB 1.381 39.818 38.487 -0.083 0.000 1.227 151 N HN 0.806 nan 8.380 nan 0.000 0.508 152 T N 0.567 114.981 114.554 -0.234 0.000 2.849 152 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 152 T C 1.736 175.934 174.700 -0.838 0.000 1.066 152 T CA 1.147 62.886 62.100 -0.602 0.000 1.130 152 T CB -0.257 68.249 68.868 -0.604 0.000 0.864 152 T HN 0.363 nan 8.240 nan 0.000 0.481 153 A N 2.716 125.301 122.820 -0.392 0.000 1.908 153 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 153 A C 2.397 179.787 177.584 -0.323 0.000 1.181 153 A CA 1.696 53.589 52.037 -0.240 0.000 0.627 153 A CB -0.813 18.117 19.000 -0.117 0.000 0.818 153 A HN 0.528 nan 8.150 nan 0.000 0.445 154 N N -0.335 118.128 118.700 -0.394 0.000 2.166 154 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 154 N C 1.551 176.665 175.510 -0.660 0.000 1.019 154 N CA 1.538 54.308 53.050 -0.468 0.000 0.856 154 N CB -0.578 37.606 38.487 -0.505 0.000 0.993 154 N HN 0.666 nan 8.380 nan 0.000 0.426 155 H N -0.626 118.004 119.070 -0.733 0.000 2.343 155 H HA 0.029 4.585 4.556 -0.000 0.000 0.303 155 H C 1.646 176.218 175.328 -1.259 0.000 1.068 155 H CA 0.774 56.171 56.048 -1.086 0.000 1.359 155 H CB -0.316 28.664 29.762 -1.303 0.000 1.402 155 H HN 0.167 nan 8.280 nan 0.000 0.515 156 F N 1.814 121.301 119.950 -0.772 0.000 2.171 156 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 156 F C 2.209 177.845 175.800 -0.273 0.000 1.090 156 F CA 0.571 58.266 58.000 -0.509 0.000 1.293 156 F CB -0.738 38.071 39.000 -0.318 0.000 1.013 156 F HN 0.125 nan 8.300 nan 0.000 0.486 157 N N 0.274 118.915 118.700 -0.098 0.000 2.216 157 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 157 N C 2.105 177.568 175.510 -0.078 0.000 1.017 157 N CA 1.308 54.314 53.050 -0.072 0.000 0.861 157 N CB -0.712 37.716 38.487 -0.099 0.000 0.986 157 N HN 0.240 nan 8.380 nan 0.000 0.428 158 A N 0.798 123.518 122.820 -0.166 0.000 1.902 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 158 A C 1.852 179.480 177.584 0.072 0.000 1.181 158 A CA 1.061 53.042 52.037 -0.092 0.000 0.623 158 A CB -0.853 18.047 19.000 -0.167 0.000 0.818 158 A HN 0.308 nan 8.150 nan 0.000 0.443 159 W N -0.387 120.877 121.300 -0.059 0.000 2.381 159 W HA 0.014 4.674 4.660 -0.000 0.000 0.301 159 W C 2.802 179.227 176.519 -0.156 0.000 1.205 159 W CA 0.559 57.821 57.345 -0.138 0.000 1.285 159 W CB -1.324 28.049 29.460 -0.145 0.000 1.133 159 W HN 0.435 nan 8.180 nan 0.000 0.521 160 A N 0.130 123.030 122.820 0.133 0.000 1.940 160 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 160 A C 1.893 179.483 177.584 0.010 0.000 1.176 160 A CA 1.912 53.978 52.037 0.048 0.000 0.631 160 A CB -0.722 18.299 19.000 0.035 0.000 0.814 160 A HN 0.238 nan 8.150 nan 0.000 0.446 161 Q N -0.638 119.168 119.800 0.010 0.000 2.364 161 Q HA -0.036 4.304 4.340 -0.000 0.000 0.207 161 Q C 1.480 177.469 176.000 -0.017 0.000 0.970 161 Q CA 1.020 56.818 55.803 -0.008 0.000 0.888 161 Q CB 0.042 28.773 28.738 -0.013 0.000 0.951 161 Q HN 0.599 nan 8.270 nan 0.000 0.469 162 Q N -1.608 118.180 119.800 -0.020 0.000 2.247 162 Q HA 0.267 4.606 4.340 -0.000 0.000 0.204 162 Q C 0.612 176.558 176.000 -0.091 0.000 0.872 162 Q CA 0.547 56.318 55.803 -0.054 0.000 0.951 162 Q CB 1.049 29.751 28.738 -0.060 0.000 1.099 162 Q HN 0.417 nan 8.270 nan 0.000 0.501 163 G N 0.761 109.516 108.800 -0.075 0.000 2.176 163 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 163 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 163 G C -0.133 174.696 174.900 -0.119 0.000 0.979 163 G CA -0.169 44.882 45.100 -0.081 0.000 0.641 163 G HN 0.258 nan 8.290 nan 0.000 0.530 164 L N 2.345 123.446 121.223 -0.202 0.000 2.375 164 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 164 L C 1.095 177.918 176.870 -0.078 0.000 1.162 164 L CA 0.461 55.057 54.840 -0.406 0.000 0.991 164 L CB 0.380 41.795 42.059 -1.074 0.000 1.315 164 L HN 0.255 nan 8.230 nan 0.000 0.431 165 T N 3.331 117.937 114.554 0.087 0.000 2.874 165 T HA 0.714 5.064 4.350 -0.000 0.000 0.281 165 T C -0.202 174.618 174.700 0.200 0.000 0.994 165 T CA -0.343 61.830 62.100 0.122 0.000 1.015 165 T CB 0.510 69.416 68.868 0.063 0.000 1.028 165 T HN 0.329 nan 8.240 nan 0.000 0.523 166 L N 2.230 123.498 121.223 0.075 0.000 2.401 166 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 166 L C 0.930 177.771 176.870 -0.047 0.000 0.991 166 L CA -0.969 53.865 54.840 -0.010 0.000 0.818 166 L CB 2.162 44.127 42.059 -0.156 0.000 1.321 166 L HN 0.878 nan 8.230 nan 0.000 0.413 167 G N 0.391 109.161 108.800 -0.051 0.000 2.968 167 G HA2 0.160 4.120 3.960 -0.000 0.000 0.206 167 G HA3 0.160 4.120 3.960 -0.000 0.000 0.206 167 G C -0.255 174.605 174.900 -0.067 0.000 2.051 167 G CA 0.008 45.080 45.100 -0.047 0.000 0.773 167 G HN 0.420 nan 8.290 nan 0.000 0.741 168 T N 3.301 117.820 114.554 -0.058 0.000 2.729 168 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 168 T C 0.266 174.924 174.700 -0.071 0.000 0.928 168 T CA -0.253 61.810 62.100 -0.061 0.000 1.045 168 T CB 0.705 69.542 68.868 -0.052 0.000 0.902 168 T HN 0.039 nan 8.240 nan 0.000 0.500 169 M N 3.670 123.225 119.600 -0.076 0.000 2.246 169 M HA 0.214 4.694 4.480 -0.000 0.000 0.350 169 M C 0.537 176.800 176.300 -0.061 0.000 1.406 169 M CA -0.116 55.144 55.300 -0.066 0.000 1.089 169 M CB -0.028 32.534 32.600 -0.064 0.000 1.782 169 M HN 0.638 nan 8.290 nan 0.000 0.457 170 D N 1.912 122.262 120.400 -0.083 0.000 2.390 170 D HA 0.296 4.936 4.640 -0.000 0.000 0.279 170 D C -0.627 175.608 176.300 -0.108 0.000 1.193 170 D CA -0.109 53.811 54.000 -0.134 0.000 1.112 170 D CB 0.465 41.130 40.800 -0.225 0.000 1.182 170 D HN 0.472 nan 8.370 nan 0.000 0.569 171 Y N 0.111 120.322 120.300 -0.149 0.000 2.426 171 Y HA 0.308 4.858 4.550 -0.000 0.000 0.344 171 Y C -0.405 175.502 175.900 0.013 0.000 1.256 171 Y CA -0.573 57.429 58.100 -0.163 0.000 1.451 171 Y CB 0.172 38.477 38.460 -0.258 0.000 1.342 171 Y HN 0.187 nan 8.280 nan 0.000 0.600 172 Q N 4.835 124.886 119.800 0.419 0.000 2.350 172 Q HA 0.570 4.910 4.340 -0.000 0.000 0.255 172 Q C -1.592 174.733 176.000 0.542 0.000 0.951 172 Q CA -0.584 55.471 55.803 0.419 0.000 0.751 172 Q CB 1.105 30.102 28.738 0.432 0.000 1.296 172 Q HN 0.898 nan 8.270 nan 0.000 0.453 173 I N -0.736 120.103 120.570 0.449 0.000 3.145 173 I HA 0.691 4.861 4.170 -0.000 0.000 0.313 173 I C -0.999 175.291 176.117 0.287 0.000 1.122 173 I CA -1.343 60.170 61.300 0.354 0.000 0.987 173 I CB 2.178 40.323 38.000 0.242 0.000 1.236 173 I HN 0.177 nan 8.210 nan 0.000 0.453 174 V N 2.996 123.045 119.914 0.224 0.000 2.318 174 V HA 0.688 4.808 4.120 -0.000 0.000 0.271 174 V C 0.491 176.696 176.094 0.186 0.000 1.030 174 V CA -0.117 62.297 62.300 0.189 0.000 0.844 174 V CB 0.513 32.468 31.823 0.220 0.000 1.015 174 V HN 0.861 nan 8.190 nan 0.000 0.460 175 A N 5.050 127.954 122.820 0.140 0.000 2.356 175 A HA 0.889 5.209 4.320 -0.000 0.000 0.323 175 A C -0.788 176.879 177.584 0.138 0.000 1.119 175 A CA -0.604 51.490 52.037 0.095 0.000 0.790 175 A CB 1.874 20.860 19.000 -0.022 0.000 1.273 175 A HN 0.543 nan 8.150 nan 0.000 0.452 176 V N 1.783 121.818 119.914 0.202 0.000 2.357 176 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 176 V C -0.001 176.062 176.094 -0.053 0.000 1.018 176 V CA -0.304 62.111 62.300 0.192 0.000 0.841 176 V CB 1.122 33.198 31.823 0.421 0.000 0.991 176 V HN 0.991 nan 8.190 nan 0.000 0.437 177 E N 3.298 123.378 120.200 -0.200 0.000 2.195 177 E HA 0.759 5.109 4.350 -0.000 0.000 0.271 177 E C -0.245 175.841 176.600 -0.858 0.000 0.923 177 E CA -0.534 55.531 56.400 -0.559 0.000 0.790 177 E CB 2.131 31.719 29.700 -0.187 0.000 1.155 177 E HN 0.779 nan 8.360 nan 0.000 0.402 178 G N 2.065 109.984 108.800 -1.468 0.000 2.563 178 G HA2 0.425 4.385 3.960 -0.000 0.000 0.302 178 G HA3 0.425 4.385 3.960 -0.000 0.000 0.302 178 G C -2.165 172.477 174.900 -0.431 0.000 1.301 178 G CA -0.540 44.001 45.100 -0.932 0.000 0.965 178 G HN 0.455 nan 8.290 nan 0.000 0.480 179 Y N 1.494 121.662 120.300 -0.220 0.000 2.373 179 Y HA 0.442 4.992 4.550 -0.000 0.000 0.327 179 Y C -0.186 175.811 175.900 0.161 0.000 1.036 179 Y CA -1.594 56.474 58.100 -0.053 0.000 1.265 179 Y CB 0.403 38.837 38.460 -0.042 0.000 1.108 179 Y HN 0.624 nan 8.280 nan 0.000 0.471 180 F N 2.798 122.545 119.950 -0.339 0.000 2.738 180 F HA -0.286 4.241 4.527 -0.000 0.000 0.232 180 F C 0.473 176.275 175.800 0.004 0.000 1.025 180 F CA 1.354 59.200 58.000 -0.256 0.000 0.895 180 F CB -1.500 37.216 39.000 -0.473 0.000 0.839 180 F HN 0.472 nan 8.300 nan 0.000 0.850 181 S N -2.422 113.446 115.700 0.280 0.000 2.973 181 S HA 0.923 5.393 4.470 -0.000 0.000 0.317 181 S C -0.289 174.531 174.600 0.366 0.000 1.196 181 S CA -0.351 58.047 58.200 0.330 0.000 0.894 181 S CB 2.521 65.953 63.200 0.386 0.000 1.292 181 S HN 0.151 nan 8.310 nan 0.000 0.614 182 S N -1.345 114.421 115.700 0.110 0.000 2.627 182 S HA 1.008 5.477 4.470 -0.000 0.000 0.283 182 S C -0.183 173.815 174.600 -1.003 0.000 1.127 182 S CA -0.178 57.760 58.200 -0.437 0.000 0.863 182 S CB 1.427 64.485 63.200 -0.238 0.000 1.121 182 S HN 1.749 nan 8.310 nan 0.000 0.479 183 G N 0.663 108.493 108.800 -1.616 0.000 2.337 183 G HA2 0.476 4.436 3.960 -0.000 0.000 0.298 183 G HA3 0.476 4.436 3.960 -0.000 0.000 0.298 183 G C -1.513 172.533 174.900 -1.424 0.000 1.335 183 G CA -0.089 44.075 45.100 -1.560 0.000 0.875 183 G HN 1.343 nan 8.290 nan 0.000 0.579 184 S N -1.388 113.883 115.700 -0.713 0.000 2.541 184 S HA 1.011 5.481 4.470 -0.000 0.000 0.271 184 S C -0.465 174.197 174.600 0.103 0.000 1.133 184 S CA 0.224 58.311 58.200 -0.188 0.000 0.876 184 S CB 1.849 64.956 63.200 -0.155 0.000 1.105 184 S HN 2.573 nan 8.310 nan 0.000 0.470 185 A N 0.838 123.811 122.820 0.254 0.000 2.574 185 A HA 0.875 5.195 4.320 -0.000 0.000 0.297 185 A C -0.734 176.886 177.584 0.060 0.000 1.062 185 A CA -0.608 51.586 52.037 0.261 0.000 0.686 185 A CB 1.705 21.015 19.000 0.516 0.000 1.285 185 A HN 1.424 nan 8.150 nan 0.000 0.403 186 S N 2.018 117.697 115.700 -0.035 0.000 2.620 186 S HA 0.575 5.045 4.470 -0.000 0.000 0.244 186 S C -1.100 173.358 174.600 -0.236 0.000 1.192 186 S CA -0.473 57.621 58.200 -0.177 0.000 1.148 186 S CB -0.184 62.956 63.200 -0.100 0.000 1.106 186 S HN 0.544 nan 8.310 nan 0.000 0.474 187 I N 3.484 123.725 120.570 -0.549 0.000 2.493 187 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 187 I C 0.136 176.027 176.117 -0.375 0.000 0.998 187 I CA -0.504 60.532 61.300 -0.438 0.000 1.137 187 I CB 1.862 39.554 38.000 -0.514 0.000 1.310 187 I HN 0.428 nan 8.210 nan 0.000 0.445 188 T N 5.201 119.692 114.554 -0.106 0.000 2.809 188 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 188 T C -0.130 174.595 174.700 0.041 0.000 0.992 188 T CA -0.518 61.548 62.100 -0.057 0.000 0.957 188 T CB 1.769 70.609 68.868 -0.046 0.000 0.942 188 T HN 0.464 nan 8.240 nan 0.000 0.439 189 V N 1.670 121.581 119.914 -0.005 0.000 2.713 189 V HA 1.011 5.131 4.120 -0.000 0.000 0.307 189 V C -0.126 175.969 176.094 0.002 0.000 1.052 189 V CA -0.574 61.767 62.300 0.067 0.000 0.967 189 V CB 1.521 33.363 31.823 0.032 0.000 1.019 189 V HN 1.020 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.875 115.700 0.292 0.000 2.498 190 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 190 S CA 0.000 58.464 58.200 0.440 0.000 1.107 190 S CB 0.000 63.370 63.200 0.284 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517