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 1xyo_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 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 I N -0.506 120.081 120.570 0.029 0.000 3.145 3 I HA 0.787 4.957 4.170 0.000 0.000 0.313 3 I C -0.588 175.636 176.117 0.179 0.000 1.122 3 I CA -1.269 60.081 61.300 0.083 0.000 0.987 3 I CB 1.702 39.749 38.000 0.078 0.000 1.236 3 I HN 0.267 nan 8.210 nan 0.000 0.453 4 Q N 1.407 121.302 119.800 0.159 0.000 2.249 4 Q HA 0.515 4.855 4.340 0.000 0.000 0.226 4 Q C -2.412 173.686 176.000 0.164 0.000 0.983 4 Q CA -1.604 54.291 55.803 0.154 0.000 0.930 4 Q CB 0.491 29.257 28.738 0.047 0.000 1.193 4 Q HN 0.447 nan 8.270 nan 0.000 0.508 5 P HA 0.197 nan 4.420 nan 0.000 0.266 5 P C -0.466 176.803 177.300 -0.052 0.000 1.193 5 P CA 0.540 63.475 63.100 -0.276 0.000 0.770 5 P CB 0.415 31.821 31.700 -0.490 0.000 0.836 6 G N 0.137 108.926 108.800 -0.019 0.000 2.324 6 G HA2 0.488 4.448 3.960 0.000 0.000 0.293 6 G HA3 0.488 4.448 3.960 0.000 0.000 0.293 6 G C -1.298 173.534 174.900 -0.113 0.000 1.297 6 G CA -0.196 44.893 45.100 -0.018 0.000 0.853 6 G HN 0.657 nan 8.290 nan 0.000 0.535 7 T N -2.805 111.566 114.554 -0.305 0.000 2.887 7 T HA 1.041 5.391 4.350 0.000 0.000 0.292 7 T C 0.394 174.502 174.700 -0.985 0.000 1.087 7 T CA 0.339 61.957 62.100 -0.803 0.000 1.009 7 T CB 1.926 70.466 68.868 -0.546 0.000 1.203 7 T HN 2.644 nan 8.240 nan 0.000 0.518 8 G N -0.276 107.600 108.800 -1.540 0.000 2.351 8 G HA2 0.416 4.376 3.960 0.000 0.000 0.279 8 G HA3 0.416 4.376 3.960 0.000 0.000 0.279 8 G C -2.437 171.844 174.900 -1.032 0.000 1.297 8 G CA -0.958 43.570 45.100 -0.954 0.000 0.886 8 G HN 0.775 nan 8.290 nan 0.000 0.493 9 Y N 0.805 121.058 120.300 -0.078 0.000 2.409 9 Y HA 0.710 5.260 4.550 0.000 0.000 0.343 9 Y C 0.300 176.363 175.900 0.273 0.000 0.973 9 Y CA -0.859 57.310 58.100 0.115 0.000 1.064 9 Y CB 2.421 40.941 38.460 0.099 0.000 1.207 9 Y HN 0.569 nan 8.280 nan 0.000 0.452 10 N N 2.844 121.805 118.700 0.436 0.000 2.454 10 N HA 0.151 4.891 4.740 0.000 0.000 0.291 10 N C -1.156 174.504 175.510 0.251 0.000 1.079 10 N CA -0.291 52.929 53.050 0.284 0.000 0.893 10 N CB 0.806 39.381 38.487 0.147 0.000 1.512 10 N HN 0.832 nan 8.380 nan 0.000 0.497 11 N N 2.594 121.404 118.700 0.184 0.000 2.721 11 N HA -0.213 4.527 4.740 0.000 0.000 0.249 11 N C 0.890 176.517 175.510 0.196 0.000 1.072 11 N CA 1.704 54.857 53.050 0.173 0.000 0.710 11 N CB -1.351 37.236 38.487 0.167 0.000 0.993 11 N HN 1.041 nan 8.380 nan 0.000 0.547 12 G N -2.526 106.347 108.800 0.121 0.000 2.232 12 G HA2 -0.326 3.634 3.960 0.000 0.000 0.226 12 G HA3 -0.326 3.634 3.960 0.000 0.000 0.226 12 G C -0.225 174.554 174.900 -0.202 0.000 0.996 12 G CA 0.271 45.332 45.100 -0.064 0.000 0.626 12 G HN 0.405 nan 8.290 nan 0.000 0.509 13 Y N -0.067 120.323 120.300 0.150 0.000 2.420 13 Y HA 0.667 5.217 4.550 0.000 0.000 0.334 13 Y C 0.353 176.389 175.900 0.226 0.000 1.094 13 Y CA -1.307 56.853 58.100 0.100 0.000 1.126 13 Y CB 1.163 39.594 38.460 -0.049 0.000 1.217 13 Y HN 0.203 nan 8.280 nan 0.000 0.462 14 F N 4.646 124.676 119.950 0.133 0.000 2.429 14 F HA 0.404 4.931 4.527 0.000 0.000 0.348 14 F C -0.862 174.866 175.800 -0.120 0.000 1.109 14 F CA -0.838 57.038 58.000 -0.208 0.000 1.232 14 F CB 0.220 39.053 39.000 -0.278 0.000 1.157 14 F HN 0.413 nan 8.300 nan 0.000 0.564 15 Y N 2.030 121.638 120.300 -1.152 0.000 2.553 15 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 15 Y C -1.270 173.882 175.900 -1.246 0.000 1.019 15 Y CA -1.472 56.104 58.100 -0.872 0.000 1.032 15 Y CB 1.343 39.571 38.460 -0.386 0.000 1.284 15 Y HN 0.590 nan 8.280 nan 0.000 0.466 16 S N 2.657 117.966 115.700 -0.653 0.000 2.614 16 S HA 0.586 5.056 4.470 0.000 0.000 0.288 16 S C -2.438 172.035 174.600 -0.212 0.000 1.137 16 S CA -0.448 57.437 58.200 -0.525 0.000 0.992 16 S CB 0.812 63.661 63.200 -0.585 0.000 1.026 16 S HN 0.786 nan 8.310 nan 0.000 0.486 17 Y N 4.535 124.656 120.300 -0.298 0.000 2.386 17 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 17 Y C -1.728 174.138 175.900 -0.056 0.000 1.002 17 Y CA -1.401 56.487 58.100 -0.353 0.000 1.068 17 Y CB 1.148 39.142 38.460 -0.777 0.000 1.203 17 Y HN 0.850 nan 8.280 nan 0.000 0.443 18 W N 8.617 129.641 121.300 -0.461 0.000 3.022 18 W HA 0.615 5.275 4.660 0.000 0.000 0.335 18 W C -1.930 174.349 176.519 -0.399 0.000 1.133 18 W CA -0.560 56.528 57.345 -0.428 0.000 1.219 18 W CB 1.445 30.831 29.460 -0.123 0.000 1.409 18 W HN 0.730 nan 8.180 nan 0.000 0.507 19 N N 1.657 119.385 118.700 -1.620 0.000 2.610 19 N HA 0.263 5.003 4.740 0.000 0.000 0.264 19 N C -0.352 174.121 175.510 -1.729 0.000 1.348 19 N CA -0.514 51.669 53.050 -1.445 0.000 0.819 19 N CB 1.421 39.511 38.487 -0.662 0.000 1.521 19 N HN 0.368 nan 8.380 nan 0.000 0.497 20 D N -1.200 118.537 120.400 -1.105 0.000 2.349 20 D HA 0.164 4.805 4.640 0.000 0.000 0.224 20 D C 1.149 177.301 176.300 -0.247 0.000 1.029 20 D CA 0.607 54.302 54.000 -0.508 0.000 0.879 20 D CB -0.677 40.049 40.800 -0.123 0.000 0.906 20 D HN 1.080 nan 8.370 nan 0.000 0.528 21 G N 0.371 108.997 108.800 -0.290 0.000 2.176 21 G HA2 -0.391 3.569 3.960 0.000 0.000 0.253 21 G HA3 -0.391 3.569 3.960 0.000 0.000 0.253 21 G C 0.960 175.820 174.900 -0.067 0.000 0.979 21 G CA 0.439 45.445 45.100 -0.157 0.000 0.641 21 G HN 0.556 nan 8.290 nan 0.000 0.530 22 H N 1.393 120.369 119.070 -0.157 0.000 2.421 22 H HA 0.253 4.809 4.556 0.000 0.000 0.298 22 H C 1.578 176.854 175.328 -0.088 0.000 1.087 22 H CA 2.943 58.925 56.048 -0.108 0.000 1.330 22 H CB -0.141 29.518 29.762 -0.172 0.000 1.388 22 H HN 1.785 nan 8.280 nan 0.000 0.526 23 G N -1.872 106.967 108.800 0.065 0.000 2.699 23 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 23 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 23 G C 0.643 175.636 174.900 0.155 0.000 1.301 23 G CA 0.261 45.383 45.100 0.037 0.000 0.816 23 G HN 1.086 nan 8.290 nan 0.000 0.595 24 G N -2.362 106.485 108.800 0.078 0.000 2.144 24 G HA2 0.207 4.167 3.960 0.000 0.000 0.218 24 G HA3 0.207 4.167 3.960 0.000 0.000 0.218 24 G C 0.212 175.156 174.900 0.074 0.000 0.988 24 G CA 0.809 45.967 45.100 0.097 0.000 0.659 24 G HN 2.062 nan 8.290 nan 0.000 0.522 25 V N 0.127 120.040 119.914 -0.000 0.000 2.709 25 V HA 0.806 4.926 4.120 0.000 0.000 0.308 25 V C -0.082 175.972 176.094 -0.066 0.000 1.062 25 V CA -0.474 61.761 62.300 -0.108 0.000 0.901 25 V CB 2.119 33.721 31.823 -0.368 0.000 1.003 25 V HN 0.263 nan 8.190 nan 0.000 0.425 26 T N 4.142 118.647 114.554 -0.081 0.000 2.847 26 T HA 0.484 4.834 4.350 0.000 0.000 0.291 26 T C -1.306 173.312 174.700 -0.137 0.000 0.998 26 T CA -0.284 61.774 62.100 -0.071 0.000 0.967 26 T CB 0.763 69.605 68.868 -0.043 0.000 0.954 26 T HN 0.604 nan 8.240 nan 0.000 0.441 27 Y N 2.679 122.739 120.300 -0.400 0.000 2.341 27 Y HA 0.600 5.151 4.550 0.000 0.000 0.337 27 Y C -0.371 175.325 175.900 -0.340 0.000 1.014 27 Y CA -0.409 57.368 58.100 -0.538 0.000 1.111 27 Y CB 1.368 39.017 38.460 -1.352 0.000 1.194 27 Y HN 0.524 nan 8.280 nan 0.000 0.462 28 T N 6.046 120.140 114.554 -0.765 0.000 2.879 28 T HA 0.262 4.612 4.350 0.000 0.000 0.290 28 T C -1.039 173.293 174.700 -0.614 0.000 0.993 28 T CA -0.976 60.821 62.100 -0.506 0.000 0.975 28 T CB 0.578 69.277 68.868 -0.282 0.000 0.981 28 T HN 0.519 nan 8.240 nan 0.000 0.439 29 N N 1.894 120.347 118.700 -0.411 0.000 2.458 29 N HA 0.478 5.218 4.740 0.000 0.000 0.270 29 N C 0.419 175.823 175.510 -0.176 0.000 1.102 29 N CA 0.111 52.988 53.050 -0.289 0.000 0.967 29 N CB 1.626 39.939 38.487 -0.290 0.000 1.078 29 N HN 0.837 nan 8.380 nan 0.000 0.471 30 G N 1.731 110.459 108.800 -0.119 0.000 2.753 30 G HA2 0.499 4.459 3.960 0.000 0.000 0.285 30 G HA3 0.499 4.459 3.960 0.000 0.000 0.285 30 G C -2.647 172.232 174.900 -0.035 0.000 1.344 30 G CA -1.030 44.020 45.100 -0.083 0.000 1.050 30 G HN 0.316 nan 8.290 nan 0.000 0.532 31 P HA 0.241 nan 4.420 nan 0.000 0.271 31 P C 1.021 178.339 177.300 0.029 0.000 1.218 31 P CA 1.174 64.281 63.100 0.011 0.000 0.780 31 P CB 0.883 32.587 31.700 0.006 0.000 0.901 32 G N 2.835 111.685 108.800 0.084 0.000 2.611 32 G HA2 -0.277 3.683 3.960 0.000 0.000 0.301 32 G HA3 -0.277 3.683 3.960 0.000 0.000 0.301 32 G C 0.846 175.782 174.900 0.060 0.000 1.233 32 G CA 0.288 45.473 45.100 0.141 0.000 0.993 32 G HN 0.778 nan 8.290 nan 0.000 0.553 33 G N 0.327 109.001 108.800 -0.211 0.000 3.383 33 G HA2 0.441 4.402 3.960 0.000 0.000 0.251 33 G HA3 0.441 4.402 3.960 0.000 0.000 0.251 33 G C 0.533 175.292 174.900 -0.235 0.000 1.203 33 G CA 1.067 45.765 45.100 -0.671 0.000 0.852 33 G HN 0.736 nan 8.290 nan 0.000 0.531 34 Q N 0.355 120.099 119.800 -0.094 0.000 2.222 34 Q HA 0.603 4.943 4.340 0.000 0.000 0.252 34 Q C -1.098 174.909 176.000 0.012 0.000 0.926 34 Q CA -0.832 54.930 55.803 -0.069 0.000 0.899 34 Q CB 1.165 29.848 28.738 -0.092 0.000 1.250 34 Q HN 0.243 nan 8.270 nan 0.000 0.441 35 F N -0.875 118.982 119.950 -0.155 0.000 2.631 35 F HA 0.715 5.242 4.527 0.000 0.000 0.308 35 F C -1.426 174.226 175.800 -0.247 0.000 1.097 35 F CA -0.851 56.978 58.000 -0.285 0.000 0.952 35 F CB 1.582 40.409 39.000 -0.288 0.000 1.307 35 F HN 0.274 nan 8.300 nan 0.000 0.450 36 S N 1.176 116.701 115.700 -0.293 0.000 2.548 36 S HA 0.874 5.344 4.470 0.000 0.000 0.286 36 S C -1.358 173.148 174.600 -0.158 0.000 1.098 36 S CA -0.765 57.298 58.200 -0.228 0.000 0.930 36 S CB 2.159 65.251 63.200 -0.180 0.000 1.070 36 S HN 0.663 nan 8.310 nan 0.000 0.480 37 V N 2.670 122.610 119.914 0.043 0.000 2.686 37 V HA 0.566 4.686 4.120 0.000 0.000 0.306 37 V C -0.885 175.391 176.094 0.303 0.000 1.065 37 V CA -0.819 61.566 62.300 0.142 0.000 0.894 37 V CB 2.014 34.000 31.823 0.272 0.000 1.004 37 V HN 0.844 nan 8.190 nan 0.000 0.424 38 N N 3.402 122.232 118.700 0.217 0.000 2.346 38 N HA 0.591 5.331 4.740 0.000 0.000 0.289 38 N C -1.522 174.151 175.510 0.272 0.000 1.027 38 N CA -0.361 52.807 53.050 0.196 0.000 0.864 38 N CB 2.903 41.409 38.487 0.032 0.000 1.370 38 N HN 0.889 nan 8.380 nan 0.000 0.481 39 W N 1.005 122.272 121.300 -0.055 0.000 3.032 39 W HA 0.656 5.316 4.660 0.000 0.000 0.335 39 W C -1.086 175.432 176.519 -0.001 0.000 1.154 39 W CA -0.956 56.351 57.345 -0.064 0.000 1.204 39 W CB 1.240 30.644 29.460 -0.093 0.000 1.416 39 W HN 0.268 nan 8.180 nan 0.000 0.521 40 S N 3.235 119.016 115.700 0.136 0.000 2.750 40 S HA 0.266 4.736 4.470 0.000 0.000 0.276 40 S C -0.510 174.157 174.600 0.112 0.000 1.165 40 S CA -0.614 57.609 58.200 0.039 0.000 1.047 40 S CB -0.114 63.088 63.200 0.003 0.000 1.056 40 S HN 0.703 nan 8.310 nan 0.000 0.481 41 N N 2.172 120.944 118.700 0.120 0.000 2.705 41 N HA -0.148 4.592 4.740 0.000 0.000 0.255 41 N C 0.212 175.802 175.510 0.134 0.000 1.008 41 N CA 1.336 54.469 53.050 0.137 0.000 0.742 41 N CB -1.601 36.966 38.487 0.133 0.000 0.906 41 N HN 0.855 nan 8.380 nan 0.000 0.541 42 S N -1.535 114.220 115.700 0.093 0.000 2.625 42 S HA 0.740 5.210 4.470 0.000 0.000 0.262 42 S C 1.142 175.232 174.600 -0.850 0.000 1.223 42 S CA 0.070 58.217 58.200 -0.089 0.000 0.993 42 S CB 1.672 64.970 63.200 0.163 0.000 1.051 42 S HN 0.397 nan 8.310 nan 0.000 0.562 43 G N -0.214 107.992 108.800 -0.989 0.000 3.194 43 G HA2 0.331 4.291 3.960 0.000 0.000 0.160 43 G HA3 0.331 4.291 3.960 0.000 0.000 0.160 43 G C -0.783 173.398 174.900 -1.199 0.000 1.267 43 G CA -0.866 43.132 45.100 -1.836 0.000 0.962 43 G HN 0.853 nan 8.290 nan 0.000 0.612 44 N N -0.423 117.869 118.700 -0.679 0.000 2.421 44 N HA 0.541 5.281 4.740 0.000 0.000 0.285 44 N C -1.372 174.135 175.510 -0.006 0.000 1.027 44 N CA -0.530 52.441 53.050 -0.132 0.000 0.918 44 N CB 1.047 39.725 38.487 0.319 0.000 1.152 44 N HN 0.360 nan 8.380 nan 0.000 0.485 45 F N 1.098 121.033 119.950 -0.024 0.000 2.668 45 F HA 0.711 5.238 4.527 0.000 0.000 0.309 45 F C -1.982 173.876 175.800 0.098 0.000 1.117 45 F CA -0.830 57.161 58.000 -0.014 0.000 0.951 45 F CB 0.947 39.866 39.000 -0.136 0.000 1.323 45 F HN 0.020 nan 8.300 nan 0.000 0.451 46 V N 1.151 121.304 119.914 0.398 0.000 2.817 46 V HA 0.898 5.018 4.120 0.000 0.000 0.303 46 V C -0.372 175.936 176.094 0.358 0.000 1.151 46 V CA -0.236 62.191 62.300 0.212 0.000 0.929 46 V CB 1.369 33.242 31.823 0.083 0.000 1.030 46 V HN 1.407 nan 8.190 nan 0.000 0.427 47 G N 1.275 110.233 108.800 0.263 0.000 2.720 47 G HA2 0.913 4.874 3.960 0.000 0.000 0.295 47 G HA3 0.913 4.874 3.960 0.000 0.000 0.295 47 G C -0.579 174.230 174.900 -0.153 0.000 1.437 47 G CA 0.049 45.180 45.100 0.051 0.000 0.886 47 G HN 1.401 nan 8.290 nan 0.000 0.509 48 G N -0.509 108.022 108.800 -0.447 0.000 2.322 48 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 48 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 48 G C -1.702 172.843 174.900 -0.592 0.000 1.369 48 G CA -0.849 43.621 45.100 -1.049 0.000 0.821 48 G HN 0.607 nan 8.290 nan 0.000 0.536 49 K N -0.842 119.278 120.400 -0.468 0.000 2.281 49 K HA 0.817 5.137 4.320 0.000 0.000 0.242 49 K C 0.291 176.840 176.600 -0.085 0.000 0.971 49 K CA -0.053 56.149 56.287 -0.141 0.000 0.834 49 K CB 2.257 34.733 32.500 -0.041 0.000 1.181 49 K HN 1.170 nan 8.250 nan 0.000 0.435 50 G N 0.506 109.236 108.800 -0.116 0.000 2.623 50 G HA2 0.189 4.149 3.960 0.000 0.000 0.085 50 G HA3 0.189 4.149 3.960 0.000 0.000 0.085 50 G C -1.730 172.885 174.900 -0.475 0.000 1.116 50 G CA -0.634 44.226 45.100 -0.401 0.000 1.200 50 G HN 0.483 nan 8.290 nan 0.000 0.556 51 W N -0.234 121.286 121.300 0.367 0.000 2.975 51 W HA 0.736 5.396 4.660 0.000 0.000 0.342 51 W C -0.837 175.682 176.519 -0.000 0.000 1.168 51 W CA -0.415 57.079 57.345 0.249 0.000 1.141 51 W CB 2.140 31.718 29.460 0.195 0.000 1.445 51 W HN 0.563 nan 8.180 nan 0.000 0.560 52 Q N 2.581 122.449 119.800 0.114 0.000 2.567 52 Q HA 0.298 4.638 4.340 0.000 0.000 0.233 52 Q C -2.660 173.357 176.000 0.029 0.000 0.833 52 Q CA -0.994 54.677 55.803 -0.220 0.000 0.844 52 Q CB 1.610 29.758 28.738 -0.984 0.000 1.423 52 Q HN 0.114 nan 8.270 nan 0.000 0.442 53 P HA 0.604 nan 4.420 nan 0.000 0.280 53 P C -0.038 177.332 177.300 0.117 0.000 1.272 53 P CA -0.379 62.737 63.100 0.027 0.000 0.819 53 P CB 1.329 33.027 31.700 -0.003 0.000 1.122 54 G N -0.234 108.640 108.800 0.122 0.000 2.543 54 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 54 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 54 G C -0.434 174.499 174.900 0.056 0.000 1.310 54 G CA -0.257 44.934 45.100 0.152 0.000 1.025 54 G HN 0.799 nan 8.290 nan 0.000 0.502 55 T N -3.367 111.210 114.554 0.038 0.000 2.887 55 T HA 0.474 4.825 4.350 0.000 0.000 0.292 55 T C 0.306 175.062 174.700 0.093 0.000 1.087 55 T CA -0.868 61.237 62.100 0.008 0.000 1.009 55 T CB 2.143 70.987 68.868 -0.038 0.000 1.203 55 T HN 0.323 nan 8.240 nan 0.000 0.518 56 K N 0.749 121.179 120.400 0.050 0.000 2.458 56 K HA 0.174 4.494 4.320 0.000 0.000 0.194 56 K C 0.700 177.457 176.600 0.261 0.000 1.024 56 K CA 0.168 56.566 56.287 0.184 0.000 1.108 56 K CB -0.045 32.407 32.500 -0.080 0.000 0.846 56 K HN 0.643 nan 8.250 nan 0.000 0.518 57 N N 0.125 118.882 118.700 0.094 0.000 2.143 57 N HA -0.017 4.723 4.740 0.000 0.000 0.229 57 N C -0.481 175.003 175.510 -0.045 0.000 1.294 57 N CA -0.409 52.647 53.050 0.009 0.000 0.883 57 N CB 0.163 38.642 38.487 -0.013 0.000 1.148 57 N HN -0.102 nan 8.380 nan 0.000 0.511 58 K N 0.978 121.344 120.400 -0.056 0.000 2.401 58 K HA 0.221 4.541 4.320 0.000 0.000 0.278 58 K C -0.807 175.726 176.600 -0.112 0.000 1.018 58 K CA -0.207 55.998 56.287 -0.138 0.000 0.981 58 K CB 0.695 33.048 32.500 -0.246 0.000 0.933 58 K HN -0.093 nan 8.250 nan 0.000 0.477 59 V N 6.925 126.783 119.914 -0.094 0.000 2.347 59 V HA 0.296 4.416 4.120 0.000 0.000 0.280 59 V C 0.007 176.109 176.094 0.014 0.000 1.021 59 V CA -0.639 61.646 62.300 -0.026 0.000 0.847 59 V CB 0.871 32.691 31.823 -0.005 0.000 0.990 59 V HN 0.658 nan 8.190 nan 0.000 0.444 60 I N 5.511 126.139 120.570 0.096 0.000 2.359 60 I HA 0.432 4.602 4.170 0.000 0.000 0.294 60 I C -0.048 176.274 176.117 0.343 0.000 0.987 60 I CA -0.346 61.099 61.300 0.243 0.000 1.225 60 I CB 1.242 39.432 38.000 0.317 0.000 1.366 60 I HN 0.546 nan 8.210 nan 0.000 0.466 61 N N 6.961 125.884 118.700 0.371 0.000 2.362 61 N HA 0.603 5.343 4.740 0.000 0.000 0.298 61 N C -1.109 174.638 175.510 0.394 0.000 1.048 61 N CA -0.345 52.882 53.050 0.295 0.000 0.858 61 N CB 2.383 40.978 38.487 0.180 0.000 1.218 61 N HN 0.420 nan 8.380 nan 0.000 0.488 62 F N -1.097 118.940 119.950 0.145 0.000 2.619 62 F HA 0.747 5.274 4.527 0.000 0.000 0.308 62 F C -0.536 175.315 175.800 0.084 0.000 1.097 62 F CA -1.074 57.000 58.000 0.122 0.000 0.953 62 F CB 1.290 40.379 39.000 0.148 0.000 1.287 62 F HN 0.396 nan 8.300 nan 0.000 0.446 63 S N 0.862 116.586 115.700 0.040 0.000 2.570 63 S HA 1.018 5.488 4.470 0.000 0.000 0.270 63 S C -0.597 174.023 174.600 0.034 0.000 1.149 63 S CA -0.262 57.908 58.200 -0.050 0.000 0.837 63 S CB 1.388 64.548 63.200 -0.067 0.000 1.124 63 S HN 2.552 nan 8.310 nan 0.000 0.465 64 G N 0.691 109.509 108.800 0.029 0.000 2.320 64 G HA2 0.417 4.377 3.960 0.000 0.000 0.274 64 G HA3 0.417 4.377 3.960 0.000 0.000 0.274 64 G C -0.895 174.047 174.900 0.070 0.000 1.324 64 G CA -0.164 44.953 45.100 0.029 0.000 0.957 64 G HN 2.033 nan 8.290 nan 0.000 0.481 65 S N -1.071 114.672 115.700 0.070 0.000 2.454 65 S HA 0.704 5.174 4.470 0.000 0.000 0.306 65 S C -1.215 173.509 174.600 0.206 0.000 1.100 65 S CA -0.615 57.649 58.200 0.107 0.000 1.087 65 S CB 2.023 65.251 63.200 0.047 0.000 1.019 65 S HN 1.757 nan 8.310 nan 0.000 0.480 66 Y N 2.533 122.886 120.300 0.089 0.000 2.332 66 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 66 Y C -1.396 174.574 175.900 0.116 0.000 0.978 66 Y CA -1.426 56.758 58.100 0.139 0.000 1.205 66 Y CB 1.117 39.685 38.460 0.180 0.000 1.131 66 Y HN 0.874 nan 8.280 nan 0.000 0.462 67 N N 8.232 126.790 118.700 -0.237 0.000 2.841 67 N HA 0.293 5.033 4.740 0.000 0.000 0.257 67 N C -3.023 172.250 175.510 -0.395 0.000 1.396 67 N CA -1.429 51.441 53.050 -0.300 0.000 0.823 67 N CB 1.127 39.514 38.487 -0.168 0.000 1.162 67 N HN 0.334 nan 8.380 nan 0.000 0.503 68 P HA 0.107 nan 4.420 nan 0.000 0.275 68 P C -0.767 176.449 177.300 -0.140 0.000 1.227 68 P CA -0.218 62.748 63.100 -0.224 0.000 0.781 68 P CB 1.010 32.641 31.700 -0.116 0.000 0.906 69 N N 1.387 120.021 118.700 -0.109 0.000 2.844 69 N HA 0.448 5.188 4.740 0.000 0.000 0.268 69 N C 0.057 175.597 175.510 0.050 0.000 1.574 69 N CA 0.036 53.046 53.050 -0.066 0.000 0.838 69 N CB -0.035 38.362 38.487 -0.150 0.000 1.177 69 N HN 0.780 nan 8.380 nan 0.000 0.495 70 G N 1.418 110.292 108.800 0.124 0.000 2.297 70 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 70 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 70 G C -1.046 174.024 174.900 0.283 0.000 1.267 70 G CA -1.048 44.166 45.100 0.191 0.000 1.127 70 G HN 0.539 nan 8.290 nan 0.000 0.498 71 N N 0.643 119.530 118.700 0.312 0.000 2.438 71 N HA 0.453 5.193 4.740 0.000 0.000 0.267 71 N C -0.215 175.533 175.510 0.396 0.000 1.222 71 N CA 1.054 54.323 53.050 0.364 0.000 0.930 71 N CB 0.315 39.015 38.487 0.355 0.000 1.083 71 N HN 0.905 nan 8.380 nan 0.000 0.476 72 S N 2.896 118.852 115.700 0.428 0.000 2.597 72 S HA 0.419 4.890 4.470 0.000 0.000 0.274 72 S C -2.036 172.878 174.600 0.525 0.000 1.132 72 S CA -0.764 57.663 58.200 0.380 0.000 0.835 72 S CB 0.451 63.996 63.200 0.574 0.000 1.092 72 S HN 0.554 nan 8.310 nan 0.000 0.457 73 Y N 1.010 121.494 120.300 0.307 0.000 2.581 73 Y HA 0.839 5.389 4.550 0.000 0.000 0.337 73 Y C -1.717 174.195 175.900 0.020 0.000 1.108 73 Y CA -1.349 56.898 58.100 0.246 0.000 1.033 73 Y CB 0.881 39.451 38.460 0.182 0.000 1.318 73 Y HN 0.632 nan 8.280 nan 0.000 0.459 74 L N 3.746 124.973 121.223 0.007 0.000 2.305 74 L HA 0.889 5.229 4.340 0.000 0.000 0.284 74 L C -0.658 176.240 176.870 0.046 0.000 1.013 74 L CA -0.104 54.607 54.840 -0.215 0.000 0.819 74 L CB 1.371 43.025 42.059 -0.674 0.000 1.227 74 L HN 1.026 nan 8.230 nan 0.000 0.417 75 S N 3.148 118.911 115.700 0.106 0.000 2.588 75 S HA 0.670 5.140 4.470 0.000 0.000 0.269 75 S C -1.130 173.560 174.600 0.151 0.000 1.157 75 S CA -0.898 57.404 58.200 0.171 0.000 0.824 75 S CB 1.092 64.539 63.200 0.411 0.000 1.126 75 S HN 0.395 nan 8.310 nan 0.000 0.464 76 V N 2.807 122.809 119.914 0.147 0.000 2.530 76 V HA 0.487 4.607 4.120 0.000 0.000 0.282 76 V C -0.835 175.416 176.094 0.261 0.000 1.048 76 V CA -0.131 62.285 62.300 0.193 0.000 0.997 76 V CB 0.429 32.353 31.823 0.169 0.000 0.987 76 V HN 0.831 nan 8.190 nan 0.000 0.477 77 Y N 3.928 124.241 120.300 0.021 0.000 2.406 77 Y HA 0.813 5.363 4.550 0.000 0.000 0.340 77 Y C -0.001 175.650 175.900 -0.414 0.000 0.975 77 Y CA -0.616 57.309 58.100 -0.292 0.000 1.056 77 Y CB 1.890 40.278 38.460 -0.119 0.000 1.210 77 Y HN 0.754 nan 8.280 nan 0.000 0.448 78 G N 2.757 110.680 108.800 -1.461 0.000 2.600 78 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 78 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 78 G C -2.477 171.492 174.900 -1.552 0.000 1.408 78 G CA -0.897 43.363 45.100 -1.399 0.000 0.782 78 G HN 0.575 nan 8.290 nan 0.000 0.482 79 W N -0.610 120.146 121.300 -0.906 0.000 2.962 79 W HA 0.744 5.405 4.660 0.000 0.000 0.341 79 W C 0.184 176.551 176.519 -0.253 0.000 1.155 79 W CA -0.639 56.351 57.345 -0.592 0.000 1.165 79 W CB 2.604 31.612 29.460 -0.754 0.000 1.435 79 W HN 0.683 nan 8.180 nan 0.000 0.546 80 S N 1.171 116.940 115.700 0.114 0.000 2.570 80 S HA 0.788 5.258 4.470 0.000 0.000 0.286 80 S C -1.037 173.572 174.600 0.015 0.000 1.099 80 S CA -0.821 57.395 58.200 0.028 0.000 0.913 80 S CB 1.110 64.305 63.200 -0.009 0.000 1.085 80 S HN 0.507 nan 8.310 nan 0.000 0.480 81 R N 2.086 122.567 120.500 -0.032 0.000 2.740 81 R HA 0.505 4.845 4.340 0.000 0.000 0.282 81 R C -0.744 175.540 176.300 -0.027 0.000 0.969 81 R CA -0.899 55.178 56.100 -0.039 0.000 0.918 81 R CB 0.915 31.172 30.300 -0.072 0.000 1.175 81 R HN 0.818 nan 8.270 nan 0.000 0.464 82 N N 1.539 120.233 118.700 -0.010 0.000 2.642 82 N HA -0.112 4.628 4.740 0.000 0.000 0.269 82 N C -2.471 173.035 175.510 -0.007 0.000 1.073 82 N CA 0.546 53.593 53.050 -0.004 0.000 0.748 82 N CB -1.000 37.476 38.487 -0.017 0.000 0.894 82 N HN 0.505 nan 8.380 nan 0.000 0.548 83 P HA 0.174 nan 4.420 nan 0.000 0.276 83 P C 0.130 177.469 177.300 0.066 0.000 1.244 83 P CA -0.776 62.356 63.100 0.053 0.000 0.801 83 P CB 0.947 32.696 31.700 0.081 0.000 1.006 84 L N 3.301 124.586 121.223 0.104 0.000 2.369 84 L HA 0.293 4.633 4.340 0.000 0.000 0.279 84 L C -0.510 176.481 176.870 0.201 0.000 1.108 84 L CA 0.326 55.238 54.840 0.120 0.000 0.852 84 L CB -0.714 41.413 42.059 0.113 0.000 1.169 84 L HN 0.185 nan 8.230 nan 0.000 0.452 85 I N 4.626 125.291 120.570 0.157 0.000 2.722 85 I HA 0.373 4.544 4.170 0.000 0.000 0.295 85 I C -0.530 175.490 176.117 -0.162 0.000 1.161 85 I CA -0.512 60.863 61.300 0.125 0.000 1.032 85 I CB 2.051 40.114 38.000 0.105 0.000 1.244 85 I HN 0.599 nan 8.210 nan 0.000 0.421 86 E N 5.837 125.790 120.200 -0.412 0.000 2.176 86 E HA 0.545 4.895 4.350 0.000 0.000 0.267 86 E C -1.847 174.369 176.600 -0.640 0.000 0.893 86 E CA -0.461 55.264 56.400 -1.126 0.000 0.761 86 E CB 1.776 30.623 29.700 -1.422 0.000 1.133 86 E HN 0.469 nan 8.360 nan 0.000 0.409 87 Y N 1.895 121.740 120.300 -0.759 0.000 2.576 87 Y HA 0.661 5.211 4.550 0.000 0.000 0.346 87 Y C -1.843 173.688 175.900 -0.616 0.000 1.018 87 Y CA -1.190 56.573 58.100 -0.561 0.000 1.050 87 Y CB 1.071 39.368 38.460 -0.273 0.000 1.280 87 Y HN 0.332 nan 8.280 nan 0.000 0.474 88 Y N 2.145 122.387 120.300 -0.096 0.000 2.470 88 Y HA 0.615 5.165 4.550 0.000 0.000 0.341 88 Y C -0.991 175.070 175.900 0.269 0.000 1.021 88 Y CA -1.206 56.876 58.100 -0.031 0.000 1.025 88 Y CB 2.290 40.451 38.460 -0.499 0.000 1.266 88 Y HN 0.589 nan 8.280 nan 0.000 0.448 89 I N 4.120 124.929 120.570 0.398 0.000 2.428 89 I HA 0.287 4.457 4.170 0.000 0.000 0.279 89 I C -0.911 175.369 176.117 0.271 0.000 1.040 89 I CA -0.713 60.718 61.300 0.217 0.000 1.171 89 I CB 0.906 38.813 38.000 -0.155 0.000 1.312 89 I HN 0.294 nan 8.210 nan 0.000 0.470 90 V N 6.540 126.675 119.914 0.367 0.000 2.427 90 V HA 0.113 4.233 4.120 0.000 0.000 0.268 90 V C 1.148 177.410 176.094 0.280 0.000 1.046 90 V CA -0.084 62.403 62.300 0.310 0.000 0.970 90 V CB 0.747 32.732 31.823 0.270 0.000 1.001 90 V HN 0.650 nan 8.190 nan 0.000 0.476 91 E N 3.489 123.796 120.200 0.177 0.000 2.276 91 E HA 0.124 4.474 4.350 0.000 0.000 0.193 91 E C 0.518 177.151 176.600 0.055 0.000 0.983 91 E CA 0.377 56.873 56.400 0.159 0.000 0.861 91 E CB 0.487 30.266 29.700 0.131 0.000 0.817 91 E HN 0.804 nan 8.360 nan 0.000 0.485 92 N N -0.903 117.791 118.700 -0.011 0.000 2.745 92 N HA 0.307 5.047 4.740 0.000 0.000 0.256 92 N C -1.764 173.794 175.510 0.080 0.000 1.268 92 N CA -0.547 52.415 53.050 -0.147 0.000 0.887 92 N CB 1.410 39.970 38.487 0.122 0.000 1.575 92 N HN -0.113 nan 8.380 nan 0.000 0.496 93 F N -0.554 119.407 119.950 0.019 0.000 2.686 93 F HA 0.761 5.288 4.527 0.000 0.000 0.311 93 F C 0.488 176.460 175.800 0.287 0.000 1.128 93 F CA -0.593 57.549 58.000 0.236 0.000 0.946 93 F CB 0.537 39.601 39.000 0.107 0.000 1.336 93 F HN 0.429 nan 8.300 nan 0.000 0.457 94 G N 0.309 109.477 108.800 0.613 0.000 3.197 94 G HA2 0.260 4.221 3.960 0.000 0.000 0.167 94 G HA3 0.260 4.221 3.960 0.000 0.000 0.167 94 G C 0.848 176.019 174.900 0.452 0.000 1.914 94 G CA 0.564 45.911 45.100 0.412 0.000 0.956 94 G HN 1.031 nan 8.290 nan 0.000 0.480 95 T N -3.386 111.395 114.554 0.378 0.000 3.067 95 T HA 0.142 4.492 4.350 0.000 0.000 0.261 95 T C 0.290 175.207 174.700 0.362 0.000 1.110 95 T CA 0.528 62.823 62.100 0.325 0.000 1.113 95 T CB -0.109 68.902 68.868 0.239 0.000 0.917 95 T HN 0.235 nan 8.240 nan 0.000 0.499 96 Y N 2.232 122.645 120.300 0.189 0.000 2.350 96 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 96 Y C -0.655 175.030 175.900 -0.358 0.000 0.961 96 Y CA -2.264 55.823 58.100 -0.022 0.000 1.100 96 Y CB 1.213 39.660 38.460 -0.021 0.000 1.179 96 Y HN -0.060 nan 8.280 nan 0.000 0.454 97 N N 8.274 126.311 118.700 -1.106 0.000 2.405 97 N HA 0.123 4.864 4.740 0.000 0.000 0.260 97 N C -1.938 172.603 175.510 -1.615 0.000 1.152 97 N CA -1.804 50.283 53.050 -1.605 0.000 0.948 97 N CB 1.358 39.206 38.487 -1.066 0.000 1.111 97 N HN 0.501 nan 8.380 nan 0.000 0.485 98 P HA -0.088 nan 4.420 nan 0.000 0.231 98 P C 0.659 177.018 177.300 -1.567 0.000 1.158 98 P CA 0.785 63.176 63.100 -1.181 0.000 0.763 98 P CB 0.152 31.152 31.700 -1.167 0.000 0.805 99 S N -2.354 112.420 115.700 -1.544 0.000 2.593 99 S HA 0.038 4.509 4.470 0.000 0.000 0.217 99 S C 0.835 174.710 174.600 -1.207 0.000 0.966 99 S CA -0.195 56.991 58.200 -1.689 0.000 0.914 99 S CB -1.404 60.703 63.200 -1.821 0.000 0.776 99 S HN -0.005 nan 8.310 nan 0.000 0.523 100 T N 2.699 116.664 114.554 -0.982 0.000 2.866 100 T HA 0.423 4.773 4.350 0.000 0.000 0.293 100 T C 1.436 175.884 174.700 -0.420 0.000 1.005 100 T CA 1.049 62.775 62.100 -0.624 0.000 1.162 100 T CB 0.165 68.693 68.868 -0.567 0.000 0.968 100 T HN 0.909 nan 8.240 nan 0.000 0.530 101 G N 2.068 110.689 108.800 -0.298 0.000 2.258 101 G HA2 -0.101 3.859 3.960 0.000 0.000 0.233 101 G HA3 -0.101 3.859 3.960 0.000 0.000 0.233 101 G C 0.323 175.114 174.900 -0.182 0.000 1.006 101 G CA -0.018 44.966 45.100 -0.193 0.000 0.620 101 G HN 1.156 nan 8.290 nan 0.000 0.511 102 A N 0.197 122.845 122.820 -0.286 0.000 2.304 102 A HA 0.709 5.029 4.320 0.000 0.000 0.271 102 A C 0.592 178.179 177.584 0.005 0.000 1.091 102 A CA 0.983 52.917 52.037 -0.172 0.000 0.812 102 A CB 0.436 19.245 19.000 -0.318 0.000 1.056 102 A HN 0.751 nan 8.150 nan 0.000 0.489 103 T N 1.820 116.421 114.554 0.079 0.000 2.749 103 T HA 0.290 4.640 4.350 0.000 0.000 0.295 103 T C 0.187 174.984 174.700 0.161 0.000 0.936 103 T CA -0.203 61.959 62.100 0.103 0.000 1.060 103 T CB 0.407 69.300 68.868 0.041 0.000 0.904 103 T HN 0.594 nan 8.240 nan 0.000 0.500 104 K N 3.769 124.243 120.400 0.124 0.000 2.349 104 K HA 0.230 4.550 4.320 0.000 0.000 0.288 104 K C 0.583 177.122 176.600 -0.102 0.000 1.058 104 K CA -0.295 55.903 56.287 -0.148 0.000 0.953 104 K CB 0.227 32.601 32.500 -0.211 0.000 0.997 104 K HN 0.563 nan 8.250 nan 0.000 0.477 105 L N 2.936 124.093 121.223 -0.111 0.000 2.408 105 L HA 0.307 4.647 4.340 0.000 0.000 0.215 105 L C 1.153 178.012 176.870 -0.018 0.000 1.081 105 L CA 0.295 55.120 54.840 -0.024 0.000 0.840 105 L CB 0.201 42.285 42.059 0.042 0.000 1.002 105 L HN 0.984 nan 8.230 nan 0.000 0.468 106 G N -0.244 108.521 108.800 -0.058 0.000 2.367 106 G HA2 0.220 4.180 3.960 0.000 0.000 0.272 106 G HA3 0.220 4.180 3.960 0.000 0.000 0.272 106 G C -1.742 173.147 174.900 -0.018 0.000 1.271 106 G CA -0.702 44.383 45.100 -0.024 0.000 0.893 106 G HN 0.035 nan 8.290 nan 0.000 0.485 107 E N -1.732 118.483 120.200 0.025 0.000 2.383 107 E HA 0.657 5.007 4.350 0.000 0.000 0.275 107 E C -1.526 175.111 176.600 0.061 0.000 0.918 107 E CA -0.900 55.535 56.400 0.059 0.000 0.764 107 E CB 3.374 33.103 29.700 0.048 0.000 1.252 107 E HN 0.696 nan 8.360 nan 0.000 0.449 108 V N 1.022 120.989 119.914 0.090 0.000 2.888 108 V HA 0.487 4.607 4.120 0.000 0.000 0.309 108 V C -1.375 174.768 176.094 0.081 0.000 1.114 108 V CA -0.290 62.023 62.300 0.023 0.000 0.940 108 V CB 2.486 34.254 31.823 -0.093 0.000 1.021 108 V HN 0.758 nan 8.190 nan 0.000 0.426 109 T N 4.366 118.938 114.554 0.031 0.000 2.767 109 T HA 0.674 5.024 4.350 0.000 0.000 0.284 109 T C -0.608 174.106 174.700 0.023 0.000 0.973 109 T CA -0.176 61.971 62.100 0.079 0.000 0.996 109 T CB 1.181 70.076 68.868 0.045 0.000 0.927 109 T HN 0.812 nan 8.240 nan 0.000 0.456 110 S N 2.322 118.098 115.700 0.126 0.000 2.535 110 S HA 0.361 4.831 4.470 0.000 0.000 0.272 110 S C -1.125 173.603 174.600 0.213 0.000 1.149 110 S CA -0.699 57.523 58.200 0.036 0.000 0.888 110 S CB 0.851 63.883 63.200 -0.280 0.000 1.110 110 S HN 0.806 nan 8.310 nan 0.000 0.463 111 D N 2.645 123.119 120.400 0.123 0.000 2.701 111 D HA -0.184 4.456 4.640 0.000 0.000 0.235 111 D C 0.922 177.315 176.300 0.155 0.000 1.155 111 D CA 1.865 55.956 54.000 0.151 0.000 0.649 111 D CB -1.479 39.447 40.800 0.210 0.000 1.050 111 D HN 1.542 nan 8.370 nan 0.000 0.425 112 G N -1.227 107.641 108.800 0.114 0.000 2.176 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 112 G C 0.189 175.138 174.900 0.081 0.000 0.979 112 G CA 0.731 45.882 45.100 0.085 0.000 0.641 112 G HN 0.955 nan 8.290 nan 0.000 0.530 113 S N -1.731 114.039 115.700 0.117 0.000 2.579 113 S HA 0.678 5.148 4.470 0.000 0.000 0.272 113 S C -0.202 174.458 174.600 0.101 0.000 1.141 113 S CA 0.045 58.273 58.200 0.047 0.000 0.843 113 S CB 2.029 65.183 63.200 -0.077 0.000 1.122 113 S HN 0.957 nan 8.310 nan 0.000 0.468 114 V N 3.508 123.451 119.914 0.049 0.000 2.607 114 V HA 0.455 4.575 4.120 0.000 0.000 0.289 114 V C -1.125 175.026 176.094 0.095 0.000 1.053 114 V CA -0.014 62.356 62.300 0.117 0.000 0.996 114 V CB 0.682 32.549 31.823 0.073 0.000 0.995 114 V HN 0.820 nan 8.190 nan 0.000 0.476 115 Y N 1.314 121.693 120.300 0.133 0.000 2.446 115 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 115 Y C 0.158 176.153 175.900 0.158 0.000 0.984 115 Y CA -1.095 57.126 58.100 0.201 0.000 1.058 115 Y CB 1.571 40.204 38.460 0.289 0.000 1.220 115 Y HN 0.561 nan 8.280 nan 0.000 0.455 116 D N 3.543 124.134 120.400 0.319 0.000 2.198 116 D HA 0.395 5.035 4.640 0.000 0.000 0.245 116 D C -0.508 175.842 176.300 0.083 0.000 1.079 116 D CA -0.063 53.995 54.000 0.097 0.000 0.854 116 D CB 1.940 42.770 40.800 0.050 0.000 1.148 116 D HN 0.398 nan 8.370 nan 0.000 0.456 117 I N 2.492 123.017 120.570 -0.076 0.000 2.392 117 I HA 0.281 4.452 4.170 0.000 0.000 0.295 117 I C -0.630 175.347 176.117 -0.234 0.000 0.985 117 I CA -0.539 60.833 61.300 0.120 0.000 1.221 117 I CB 0.677 38.858 38.000 0.302 0.000 1.366 117 I HN 0.241 nan 8.210 nan 0.000 0.467 118 Y N 4.146 124.581 120.300 0.225 0.000 2.638 118 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 118 Y C -0.323 175.595 175.900 0.029 0.000 1.084 118 Y CA -1.134 57.017 58.100 0.086 0.000 1.068 118 Y CB 1.851 40.304 38.460 -0.012 0.000 1.294 118 Y HN 0.506 nan 8.280 nan 0.000 0.480 119 R N -0.323 120.240 120.500 0.104 0.000 2.629 119 R HA 0.823 5.163 4.340 0.000 0.000 0.266 119 R C -2.001 174.301 176.300 0.004 0.000 1.051 119 R CA -0.652 55.360 56.100 -0.146 0.000 0.895 119 R CB 2.307 32.189 30.300 -0.696 0.000 1.246 119 R HN 0.707 nan 8.270 nan 0.000 0.459 120 T N 0.560 115.154 114.554 0.066 0.000 2.932 120 T HA 0.223 4.573 4.350 0.000 0.000 0.318 120 T C -1.739 172.999 174.700 0.064 0.000 1.265 120 T CA -0.596 61.557 62.100 0.088 0.000 1.036 120 T CB 1.975 70.876 68.868 0.055 0.000 1.209 120 T HN 0.643 nan 8.240 nan 0.000 0.484 121 Q N 2.654 122.400 119.800 -0.091 0.000 2.241 121 Q HA 0.513 4.853 4.340 0.000 0.000 0.254 121 Q C -0.626 175.158 176.000 -0.361 0.000 0.917 121 Q CA -0.788 54.754 55.803 -0.434 0.000 0.919 121 Q CB 0.688 29.043 28.738 -0.639 0.000 1.237 121 Q HN 0.462 nan 8.270 nan 0.000 0.434 122 R N 2.755 122.929 120.500 -0.544 0.000 2.343 122 R HA 0.393 4.733 4.340 0.000 0.000 0.320 122 R C -1.148 174.811 176.300 -0.569 0.000 0.956 122 R CA -0.602 55.155 56.100 -0.573 0.000 0.836 122 R CB 1.457 31.236 30.300 -0.869 0.000 1.151 122 R HN 0.385 nan 8.270 nan 0.000 0.450 123 V N 4.020 123.739 119.914 -0.325 0.000 2.394 123 V HA 0.137 4.257 4.120 0.000 0.000 0.282 123 V C 0.574 176.584 176.094 -0.140 0.000 1.031 123 V CA -0.902 61.264 62.300 -0.222 0.000 0.881 123 V CB 1.135 32.865 31.823 -0.155 0.000 0.982 123 V HN 0.836 nan 8.190 nan 0.000 0.451 124 N N 3.127 121.772 118.700 -0.092 0.000 2.727 124 N HA -0.155 4.585 4.740 0.000 0.000 0.249 124 N C -0.030 175.484 175.510 0.007 0.000 1.048 124 N CA 0.680 53.718 53.050 -0.020 0.000 0.714 124 N CB -0.314 38.164 38.487 -0.015 0.000 0.959 124 N HN 0.718 nan 8.380 nan 0.000 0.544 125 Q N -0.416 119.396 119.800 0.020 0.000 2.215 125 Q HA 0.524 4.864 4.340 0.000 0.000 0.256 125 Q C -2.176 173.977 176.000 0.255 0.000 0.972 125 Q CA -1.673 54.192 55.803 0.103 0.000 0.889 125 Q CB 0.886 29.642 28.738 0.029 0.000 1.281 125 Q HN 0.064 nan 8.270 nan 0.000 0.456 126 P HA 0.064 nan 4.420 nan 0.000 0.269 126 P C -0.622 176.783 177.300 0.174 0.000 1.209 126 P CA 0.249 63.424 63.100 0.126 0.000 0.776 126 P CB 0.787 32.508 31.700 0.034 0.000 0.876 127 S N 0.980 116.639 115.700 -0.068 0.000 2.688 127 S HA 0.346 4.816 4.470 0.000 0.000 0.275 127 S C 0.956 175.144 174.600 -0.687 0.000 1.175 127 S CA -0.789 57.115 58.200 -0.494 0.000 0.818 127 S CB 0.164 63.053 63.200 -0.518 0.000 1.157 127 S HN 0.373 nan 8.310 nan 0.000 0.482 128 I N -0.435 119.398 120.570 -1.228 0.000 2.916 128 I HA 0.140 4.310 4.170 0.000 0.000 0.267 128 I C 1.444 177.277 176.117 -0.472 0.000 1.263 128 I CA 1.163 61.962 61.300 -0.836 0.000 1.471 128 I CB -0.761 36.606 38.000 -1.056 0.000 1.089 128 I HN 0.674 nan 8.210 nan 0.000 0.468 129 I N -1.483 118.847 120.570 -0.399 0.000 4.009 129 I HA 0.728 4.898 4.170 0.000 0.000 0.331 129 I C 0.649 176.681 176.117 -0.142 0.000 1.462 129 I CA -0.108 61.057 61.300 -0.224 0.000 1.117 129 I CB 0.155 38.046 38.000 -0.183 0.000 1.091 129 I HN 0.243 nan 8.210 nan 0.000 0.410 130 G N 1.269 109.983 108.800 -0.143 0.000 2.422 130 G HA2 -0.159 3.801 3.960 0.000 0.000 0.607 130 G HA3 -0.159 3.801 3.960 0.000 0.000 0.607 130 G C -0.370 174.518 174.900 -0.020 0.000 1.270 130 G CA -0.311 44.748 45.100 -0.067 0.000 0.992 130 G HN 0.269 nan 8.290 nan 0.000 0.499 131 T N 0.307 114.871 114.554 0.017 0.000 2.867 131 T HA 0.666 5.016 4.350 0.000 0.000 0.297 131 T C 0.574 175.322 174.700 0.079 0.000 0.989 131 T CA 1.768 63.904 62.100 0.060 0.000 1.159 131 T CB -0.292 68.604 68.868 0.046 0.000 0.928 131 T HN 2.270 nan 8.240 nan 0.000 0.538 132 A N 3.997 126.912 122.820 0.159 0.000 2.557 132 A HA 0.720 5.040 4.320 0.000 0.000 0.292 132 A C -0.460 177.247 177.584 0.204 0.000 1.139 132 A CA -0.864 51.281 52.037 0.179 0.000 0.665 132 A CB 1.435 20.554 19.000 0.199 0.000 1.285 132 A HN 0.667 nan 8.150 nan 0.000 0.433 133 T N 1.382 116.021 114.554 0.142 0.000 2.797 133 T HA 0.724 5.075 4.350 0.000 0.000 0.279 133 T C -0.975 173.783 174.700 0.097 0.000 0.991 133 T CA 0.073 62.150 62.100 -0.038 0.000 0.979 133 T CB 0.131 68.946 68.868 -0.089 0.000 0.943 133 T HN 1.066 nan 8.240 nan 0.000 0.444 134 F N 0.159 120.069 119.950 -0.068 0.000 2.713 134 F HA 0.697 5.224 4.527 0.000 0.000 0.311 134 F C -1.736 173.981 175.800 -0.137 0.000 1.141 134 F CA -1.813 56.168 58.000 -0.031 0.000 0.939 134 F CB 0.777 39.847 39.000 0.116 0.000 1.325 134 F HN 0.334 nan 8.300 nan 0.000 0.453 135 Y N 1.180 121.633 120.300 0.255 0.000 2.335 135 Y HA 0.471 5.022 4.550 0.000 0.000 0.323 135 Y C -0.030 175.983 175.900 0.188 0.000 1.224 135 Y CA -0.244 57.921 58.100 0.107 0.000 1.241 135 Y CB 1.434 39.948 38.460 0.091 0.000 1.235 135 Y HN 0.685 nan 8.280 nan 0.000 0.492 136 Q N 2.401 122.319 119.800 0.197 0.000 2.327 136 Q HA 0.357 4.697 4.340 0.000 0.000 0.270 136 Q C -2.019 173.913 176.000 -0.113 0.000 1.022 136 Q CA -0.663 55.186 55.803 0.076 0.000 0.773 136 Q CB 0.903 29.721 28.738 0.133 0.000 1.251 136 Q HN 0.692 nan 8.270 nan 0.000 0.457 137 Y N 2.221 122.336 120.300 -0.309 0.000 2.361 137 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 137 Y C -0.892 174.706 175.900 -0.504 0.000 1.101 137 Y CA -0.137 57.663 58.100 -0.502 0.000 1.137 137 Y CB 1.149 38.936 38.460 -1.122 0.000 1.207 137 Y HN 0.556 nan 8.280 nan 0.000 0.463 138 W N 0.455 121.761 121.300 0.009 0.000 2.915 138 W HA 0.666 5.326 4.660 0.000 0.000 0.337 138 W C -0.895 175.945 176.519 0.535 0.000 1.102 138 W CA -0.702 56.807 57.345 0.274 0.000 1.224 138 W CB 2.081 31.650 29.460 0.182 0.000 1.416 138 W HN 0.174 nan 8.180 nan 0.000 0.503 139 S N 1.606 117.821 115.700 0.858 0.000 2.756 139 S HA 0.586 5.056 4.470 0.000 0.000 0.303 139 S C -1.265 173.773 174.600 0.731 0.000 1.135 139 S CA -0.613 58.053 58.200 0.777 0.000 1.066 139 S CB 0.965 64.494 63.200 0.548 0.000 1.008 139 S HN 0.200 nan 8.310 nan 0.000 0.482 140 V N 4.569 124.903 119.914 0.701 0.000 2.357 140 V HA 0.449 4.569 4.120 0.000 0.000 0.284 140 V C 0.487 176.800 176.094 0.366 0.000 1.018 140 V CA -0.874 61.739 62.300 0.523 0.000 0.841 140 V CB 1.210 33.261 31.823 0.381 0.000 0.991 140 V HN 0.746 nan 8.190 nan 0.000 0.437 141 R N 3.566 124.130 120.500 0.106 0.000 2.489 141 R HA 0.183 4.523 4.340 0.000 0.000 0.287 141 R C 1.270 177.560 176.300 -0.017 0.000 1.053 141 R CA 0.011 55.828 56.100 -0.472 0.000 1.036 141 R CB 0.477 30.522 30.300 -0.425 0.000 0.966 141 R HN 0.650 nan 8.270 nan 0.000 0.432 142 R N 2.056 122.508 120.500 -0.080 0.000 2.062 142 R HA -0.021 4.319 4.340 0.000 0.000 0.229 142 R C 0.049 176.347 176.300 -0.003 0.000 1.128 142 R CA 0.906 57.028 56.100 0.037 0.000 0.960 142 R CB -0.007 30.296 30.300 0.005 0.000 0.855 142 R HN 0.561 nan 8.270 nan 0.000 0.432 143 N N 2.053 120.739 118.700 -0.023 0.000 2.555 143 N HA 0.044 4.784 4.740 0.000 0.000 0.244 143 N C -0.873 174.697 175.510 0.099 0.000 1.114 143 N CA 0.100 53.138 53.050 -0.020 0.000 0.963 143 N CB 0.381 38.859 38.487 -0.014 0.000 1.276 143 N HN 0.118 nan 8.380 nan 0.000 0.510 144 H N 1.655 120.688 119.070 -0.062 0.000 2.972 144 H HA 0.124 4.681 4.556 0.000 0.000 0.343 144 H C 1.088 176.441 175.328 0.042 0.000 1.054 144 H CA 0.379 56.407 56.048 -0.033 0.000 1.412 144 H CB 0.637 30.332 29.762 -0.112 0.000 1.385 144 H HN 0.512 nan 8.280 nan 0.000 0.600 145 R N -0.289 120.352 120.500 0.234 0.000 2.734 145 R HA 0.560 4.900 4.340 0.000 0.000 0.271 145 R C -0.816 175.665 176.300 0.302 0.000 1.021 145 R CA -0.861 55.371 56.100 0.219 0.000 0.893 145 R CB 0.778 31.187 30.300 0.181 0.000 1.244 145 R HN 0.353 nan 8.270 nan 0.000 0.464 146 S N -0.095 115.768 115.700 0.273 0.000 2.730 146 S HA 0.199 4.669 4.470 0.000 0.000 0.244 146 S C -0.499 174.244 174.600 0.239 0.000 1.022 146 S CA -0.167 58.248 58.200 0.359 0.000 1.014 146 S CB 0.671 64.059 63.200 0.314 0.000 0.963 146 S HN 0.572 nan 8.310 nan 0.000 0.540 147 S N 0.241 115.910 115.700 -0.052 0.000 2.543 147 S HA 0.773 5.243 4.470 0.000 0.000 0.271 147 S C -0.413 173.797 174.600 -0.650 0.000 1.148 147 S CA 0.153 58.072 58.200 -0.470 0.000 0.914 147 S CB 1.292 64.385 63.200 -0.178 0.000 1.096 147 S HN 0.608 nan 8.310 nan 0.000 0.471 148 G N 1.631 109.814 108.800 -1.027 0.000 2.333 148 G HA2 0.436 4.396 3.960 0.000 0.000 0.288 148 G HA3 0.436 4.396 3.960 0.000 0.000 0.288 148 G C -1.419 173.281 174.900 -0.333 0.000 1.286 148 G CA 0.043 44.843 45.100 -0.499 0.000 0.865 148 G HN 1.124 nan 8.290 nan 0.000 0.506 149 S N -1.305 114.403 115.700 0.013 0.000 2.532 149 S HA 0.677 5.148 4.470 0.000 0.000 0.299 149 S C -0.901 173.845 174.600 0.244 0.000 1.105 149 S CA -0.486 57.801 58.200 0.145 0.000 1.018 149 S CB 1.590 64.838 63.200 0.079 0.000 1.021 149 S HN 1.159 nan 8.310 nan 0.000 0.483 150 V N 5.499 125.580 119.914 0.279 0.000 2.378 150 V HA 0.422 4.542 4.120 0.000 0.000 0.288 150 V C -0.097 176.049 176.094 0.086 0.000 1.016 150 V CA -1.001 61.428 62.300 0.214 0.000 0.840 150 V CB 1.381 33.331 31.823 0.213 0.000 0.994 150 V HN 0.862 nan 8.190 nan 0.000 0.431 151 N N 3.539 122.256 118.700 0.029 0.000 2.482 151 N HA 0.062 4.802 4.740 0.000 0.000 0.242 151 N C 1.454 176.872 175.510 -0.153 0.000 1.100 151 N CA 0.418 53.431 53.050 -0.062 0.000 0.946 151 N CB 1.527 39.966 38.487 -0.081 0.000 1.227 151 N HN 0.799 nan 8.380 nan 0.000 0.508 152 T N 0.787 115.204 114.554 -0.229 0.000 2.833 152 T HA -0.147 4.203 4.350 0.000 0.000 0.269 152 T C 1.772 175.993 174.700 -0.798 0.000 1.054 152 T CA 1.124 62.884 62.100 -0.566 0.000 1.135 152 T CB -0.269 68.222 68.868 -0.629 0.000 0.869 152 T HN 0.360 nan 8.240 nan 0.000 0.466 153 A N 2.739 125.321 122.820 -0.395 0.000 1.940 153 A HA -0.177 4.143 4.320 0.000 0.000 0.219 153 A C 2.380 179.763 177.584 -0.335 0.000 1.176 153 A CA 1.814 53.703 52.037 -0.247 0.000 0.631 153 A CB -0.867 18.062 19.000 -0.119 0.000 0.814 153 A HN 0.541 nan 8.150 nan 0.000 0.446 154 N N -0.383 118.070 118.700 -0.412 0.000 2.166 154 N HA -0.132 4.608 4.740 0.000 0.000 0.186 154 N C 1.560 176.647 175.510 -0.706 0.000 1.019 154 N CA 1.560 54.313 53.050 -0.495 0.000 0.856 154 N CB -0.589 37.577 38.487 -0.535 0.000 0.993 154 N HN 0.676 nan 8.380 nan 0.000 0.426 155 H N -0.524 118.085 119.070 -0.769 0.000 2.333 155 H HA 0.018 4.574 4.556 0.000 0.000 0.302 155 H C 1.677 176.244 175.328 -1.268 0.000 1.075 155 H CA 0.798 56.138 56.048 -1.180 0.000 1.348 155 H CB -0.386 28.501 29.762 -1.458 0.000 1.393 155 H HN 0.162 nan 8.280 nan 0.000 0.509 156 F N 1.452 120.946 119.950 -0.761 0.000 2.161 156 F HA -0.166 4.361 4.527 0.000 0.000 0.300 156 F C 2.432 178.063 175.800 -0.281 0.000 1.089 156 F CA 1.169 58.892 58.000 -0.462 0.000 1.282 156 F CB -1.029 37.787 39.000 -0.308 0.000 1.010 156 F HN 0.192 nan 8.300 nan 0.000 0.485 157 N N 0.257 118.888 118.700 -0.115 0.000 2.142 157 N HA -0.103 4.637 4.740 0.000 0.000 0.186 157 N C 1.868 177.326 175.510 -0.087 0.000 1.023 157 N CA 1.338 54.334 53.050 -0.090 0.000 0.852 157 N CB -0.276 38.141 38.487 -0.118 0.000 0.998 157 N HN 0.116 nan 8.380 nan 0.000 0.424 158 A N -0.084 122.630 122.820 -0.177 0.000 1.902 158 A HA -0.105 4.215 4.320 0.000 0.000 0.217 158 A C 1.743 179.383 177.584 0.093 0.000 1.181 158 A CA 1.214 53.197 52.037 -0.089 0.000 0.623 158 A CB -1.093 17.805 19.000 -0.171 0.000 0.818 158 A HN 0.517 nan 8.150 nan 0.000 0.443 159 W N -0.352 120.952 121.300 0.007 0.000 2.363 159 W HA 0.015 4.675 4.660 0.000 0.000 0.296 159 W C 2.725 179.204 176.519 -0.067 0.000 1.212 159 W CA 0.592 57.931 57.345 -0.012 0.000 1.260 159 W CB -1.220 28.158 29.460 -0.136 0.000 1.131 159 W HN 0.446 nan 8.180 nan 0.000 0.530 160 A N -0.118 122.782 122.820 0.133 0.000 2.015 160 A HA -0.200 4.120 4.320 0.000 0.000 0.219 160 A C 1.899 179.509 177.584 0.044 0.000 1.163 160 A CA 1.591 53.655 52.037 0.044 0.000 0.646 160 A CB -0.573 18.432 19.000 0.008 0.000 0.806 160 A HN 0.190 nan 8.150 nan 0.000 0.448 161 Q N -0.465 119.368 119.800 0.056 0.000 2.297 161 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 161 Q C 1.390 177.427 176.000 0.062 0.000 0.962 161 Q CA 1.017 56.846 55.803 0.043 0.000 0.879 161 Q CB 0.008 28.765 28.738 0.032 0.000 0.947 161 Q HN 0.600 nan 8.270 nan 0.000 0.462 162 Q N -1.533 118.331 119.800 0.107 0.000 2.246 162 Q HA 0.283 4.624 4.340 0.000 0.000 0.202 162 Q C 0.597 176.653 176.000 0.093 0.000 0.883 162 Q CA 0.586 56.459 55.803 0.115 0.000 0.952 162 Q CB 0.902 29.756 28.738 0.193 0.000 1.078 162 Q HN 0.414 nan 8.270 nan 0.000 0.493 163 G N 0.795 109.633 108.800 0.062 0.000 2.179 163 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 163 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 163 G C -0.131 174.778 174.900 0.016 0.000 0.990 163 G CA 0.084 45.203 45.100 0.033 0.000 0.646 163 G HN 0.338 nan 8.290 nan 0.000 0.517 164 L N 2.616 123.838 121.223 -0.001 0.000 2.397 164 L HA 0.731 5.071 4.340 0.000 0.000 0.271 164 L C 0.584 177.401 176.870 -0.089 0.000 1.148 164 L CA 0.972 55.741 54.840 -0.119 0.000 0.825 164 L CB 1.198 43.005 42.059 -0.421 0.000 1.117 164 L HN 0.555 nan 8.230 nan 0.000 0.456 165 T N 3.330 117.826 114.554 -0.096 0.000 3.078 165 T HA 0.445 4.796 4.350 0.000 0.000 0.328 165 T C -0.259 174.376 174.700 -0.108 0.000 0.987 165 T CA -0.649 61.401 62.100 -0.084 0.000 1.049 165 T CB -0.005 68.834 68.868 -0.048 0.000 1.011 165 T HN 0.522 nan 8.240 nan 0.000 0.463 166 L N 2.797 123.923 121.223 -0.163 0.000 2.461 166 L HA 0.546 4.886 4.340 0.000 0.000 0.272 166 L C 1.396 178.180 176.870 -0.143 0.000 1.197 166 L CA 0.046 54.766 54.840 -0.200 0.000 0.836 166 L CB 0.504 42.348 42.059 -0.360 0.000 1.105 166 L HN 0.921 nan 8.230 nan 0.000 0.477 167 G N 1.142 109.872 108.800 -0.116 0.000 3.198 167 G HA2 0.161 4.122 3.960 0.000 0.000 0.203 167 G HA3 0.161 4.122 3.960 0.000 0.000 0.203 167 G C -0.320 174.524 174.900 -0.094 0.000 1.950 167 G CA -0.088 44.962 45.100 -0.085 0.000 0.798 167 G HN 0.471 nan 8.290 nan 0.000 0.720 168 T N 3.003 117.511 114.554 -0.075 0.000 2.744 168 T HA 0.455 4.805 4.350 0.000 0.000 0.291 168 T C 0.167 174.821 174.700 -0.078 0.000 0.957 168 T CA -0.304 61.752 62.100 -0.073 0.000 1.002 168 T CB 1.007 69.839 68.868 -0.061 0.000 0.919 168 T HN 0.055 nan 8.240 nan 0.000 0.468 169 M N 3.389 122.940 119.600 -0.082 0.000 2.200 169 M HA 0.281 4.761 4.480 0.000 0.000 0.355 169 M C 0.501 176.766 176.300 -0.058 0.000 1.283 169 M CA -0.246 55.016 55.300 -0.063 0.000 1.124 169 M CB 0.417 32.983 32.600 -0.055 0.000 1.625 169 M HN 0.663 nan 8.290 nan 0.000 0.463 170 D N 1.608 121.961 120.400 -0.078 0.000 2.384 170 D HA 0.290 4.930 4.640 0.000 0.000 0.257 170 D C -0.618 175.616 176.300 -0.110 0.000 1.226 170 D CA -0.099 53.820 54.000 -0.136 0.000 1.129 170 D CB 0.441 41.097 40.800 -0.240 0.000 1.197 170 D HN 0.470 nan 8.370 nan 0.000 0.571 171 Y N 0.058 120.253 120.300 -0.175 0.000 2.330 171 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 171 Y C -0.432 175.443 175.900 -0.040 0.000 1.278 171 Y CA -0.658 57.317 58.100 -0.208 0.000 1.453 171 Y CB 0.207 38.426 38.460 -0.401 0.000 1.342 171 Y HN 0.215 nan 8.280 nan 0.000 0.590 172 Q N 3.824 123.857 119.800 0.387 0.000 2.334 172 Q HA 0.557 4.897 4.340 0.000 0.000 0.249 172 Q C -1.746 174.558 176.000 0.506 0.000 0.909 172 Q CA -0.559 55.476 55.803 0.388 0.000 0.823 172 Q CB 1.307 30.300 28.738 0.425 0.000 1.353 172 Q HN 0.903 nan 8.270 nan 0.000 0.433 173 I N -0.485 120.318 120.570 0.388 0.000 3.042 173 I HA 0.706 4.876 4.170 0.000 0.000 0.310 173 I C -0.991 175.301 176.117 0.293 0.000 1.117 173 I CA -1.313 60.183 61.300 0.328 0.000 1.003 173 I CB 2.162 40.286 38.000 0.206 0.000 1.228 173 I HN 0.187 nan 8.210 nan 0.000 0.443 174 V N 3.110 123.172 119.914 0.246 0.000 2.406 174 V HA 0.766 4.886 4.120 0.000 0.000 0.272 174 V C 0.449 176.676 176.094 0.221 0.000 1.043 174 V CA -0.019 62.414 62.300 0.223 0.000 0.915 174 V CB 0.743 32.712 31.823 0.243 0.000 0.988 174 V HN 0.925 nan 8.190 nan 0.000 0.466 175 A N 4.766 127.715 122.820 0.214 0.000 2.454 175 A HA 0.889 5.209 4.320 0.000 0.000 0.302 175 A C -1.100 176.582 177.584 0.163 0.000 1.079 175 A CA -0.589 51.560 52.037 0.186 0.000 0.731 175 A CB 2.076 21.190 19.000 0.191 0.000 1.299 175 A HN 0.548 nan 8.150 nan 0.000 0.413 176 V N 1.986 122.023 119.914 0.205 0.000 2.398 176 V HA 0.481 4.601 4.120 0.000 0.000 0.286 176 V C -0.060 175.935 176.094 -0.165 0.000 1.026 176 V CA -0.467 61.891 62.300 0.097 0.000 0.868 176 V CB 1.468 33.495 31.823 0.339 0.000 0.982 176 V HN 0.914 nan 8.190 nan 0.000 0.443 177 E N 2.798 122.687 120.200 -0.519 0.000 2.227 177 E HA 0.728 5.078 4.350 0.000 0.000 0.268 177 E C -0.512 175.453 176.600 -1.059 0.000 0.907 177 E CA -0.473 55.371 56.400 -0.926 0.000 0.786 177 E CB 2.369 31.267 29.700 -1.337 0.000 1.191 177 E HN 0.797 nan 8.360 nan 0.000 0.411 178 G N 1.917 109.753 108.800 -1.607 0.000 2.620 178 G HA2 0.467 4.427 3.960 0.000 0.000 0.301 178 G HA3 0.467 4.427 3.960 0.000 0.000 0.301 178 G C -2.122 172.492 174.900 -0.476 0.000 1.347 178 G CA -0.475 43.967 45.100 -1.097 0.000 0.971 178 G HN 0.394 nan 8.290 nan 0.000 0.488 179 Y N 1.856 122.069 120.300 -0.144 0.000 2.535 179 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 179 Y C -0.113 175.921 175.900 0.223 0.000 1.041 179 Y CA -1.757 56.361 58.100 0.031 0.000 1.307 179 Y CB 0.234 38.764 38.460 0.116 0.000 1.095 179 Y HN 0.632 nan 8.280 nan 0.000 0.534 180 F N 2.204 121.959 119.950 -0.325 0.000 2.943 180 F HA -0.299 4.228 4.527 0.000 0.000 0.258 180 F C 0.538 176.338 175.800 0.001 0.000 0.995 180 F CA 1.274 59.118 58.000 -0.261 0.000 0.896 180 F CB -1.630 37.105 39.000 -0.442 0.000 0.821 180 F HN 0.435 nan 8.300 nan 0.000 0.828 181 S N -2.785 113.069 115.700 0.257 0.000 3.132 181 S HA 0.926 5.396 4.470 0.000 0.000 0.322 181 S C -0.156 174.659 174.600 0.360 0.000 1.124 181 S CA -0.297 58.101 58.200 0.329 0.000 0.906 181 S CB 2.586 66.036 63.200 0.416 0.000 1.349 181 S HN 0.107 nan 8.310 nan 0.000 0.686 182 S N -1.442 114.322 115.700 0.106 0.000 2.661 182 S HA 1.000 5.470 4.470 0.000 0.000 0.285 182 S C -0.185 173.789 174.600 -1.042 0.000 1.138 182 S CA -0.140 57.810 58.200 -0.417 0.000 0.855 182 S CB 1.423 64.490 63.200 -0.221 0.000 1.136 182 S HN 1.723 nan 8.310 nan 0.000 0.484 183 G N 0.677 108.529 108.800 -1.581 0.000 2.359 183 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 183 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 183 G C -1.383 172.655 174.900 -1.437 0.000 1.300 183 G CA -0.011 44.163 45.100 -1.542 0.000 0.888 183 G HN 1.420 nan 8.290 nan 0.000 0.541 184 S N -1.413 113.834 115.700 -0.756 0.000 2.579 184 S HA 1.037 5.507 4.470 0.000 0.000 0.272 184 S C -0.508 174.175 174.600 0.139 0.000 1.141 184 S CA 0.371 58.470 58.200 -0.168 0.000 0.843 184 S CB 1.753 64.874 63.200 -0.132 0.000 1.122 184 S HN 2.656 nan 8.310 nan 0.000 0.468 185 A N 0.608 123.594 122.820 0.277 0.000 2.589 185 A HA 0.862 5.182 4.320 0.000 0.000 0.296 185 A C -0.835 176.783 177.584 0.056 0.000 1.062 185 A CA -0.528 51.667 52.037 0.264 0.000 0.686 185 A CB 1.528 20.832 19.000 0.507 0.000 1.282 185 A HN 1.448 nan 8.150 nan 0.000 0.404 186 S N 1.624 117.301 115.700 -0.039 0.000 2.775 186 S HA 0.635 5.106 4.470 0.000 0.000 0.277 186 S C -1.201 173.260 174.600 -0.231 0.000 1.156 186 S CA -0.469 57.623 58.200 -0.180 0.000 1.081 186 S CB 0.028 63.165 63.200 -0.106 0.000 1.054 186 S HN 0.560 nan 8.310 nan 0.000 0.482 187 I N 3.634 123.889 120.570 -0.525 0.000 2.569 187 I HA 0.465 4.635 4.170 0.000 0.000 0.296 187 I C 0.011 175.922 176.117 -0.344 0.000 1.028 187 I CA -0.506 60.549 61.300 -0.407 0.000 1.082 187 I CB 1.932 39.647 38.000 -0.474 0.000 1.264 187 I HN 0.453 nan 8.210 nan 0.000 0.429 188 T N 4.986 119.484 114.554 -0.093 0.000 2.812 188 T HA 0.600 4.950 4.350 0.000 0.000 0.282 188 T C -0.081 174.649 174.700 0.050 0.000 0.990 188 T CA -0.428 61.645 62.100 -0.046 0.000 0.960 188 T CB 1.993 70.835 68.868 -0.042 0.000 0.948 188 T HN 0.229 nan 8.240 nan 0.000 0.438 189 V N 3.208 123.120 119.914 -0.002 0.000 2.713 189 V HA 0.894 5.014 4.120 0.000 0.000 0.307 189 V C 0.236 176.325 176.094 -0.009 0.000 1.052 189 V CA -0.581 61.757 62.300 0.063 0.000 0.967 189 V CB 1.711 33.517 31.823 -0.029 0.000 1.019 189 V HN 1.122 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.864 115.700 0.274 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.442 58.200 0.403 0.000 1.107 190 S CB 0.000 63.355 63.200 0.259 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517