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 2dfc_1_A 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 0.000 174.694 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 3 I N 0.250 120.842 120.570 0.036 0.000 3.074 3 I HA 0.776 4.944 4.170 -0.003 0.000 0.310 3 I C -0.307 175.923 176.117 0.188 0.000 1.153 3 I CA -1.341 60.014 61.300 0.091 0.000 0.993 3 I CB 1.999 40.054 38.000 0.092 0.000 1.237 3 I HN 0.492 nan 8.210 nan 0.000 0.443 4 Q N 1.634 121.527 119.800 0.155 0.000 2.318 4 Q HA 0.559 4.897 4.340 -0.003 0.000 0.222 4 Q C -2.755 173.329 176.000 0.139 0.000 1.003 4 Q CA -1.734 54.155 55.803 0.144 0.000 0.936 4 Q CB -0.083 28.680 28.738 0.041 0.000 1.204 4 Q HN 0.404 nan 8.270 nan 0.000 0.524 5 P HA 0.245 nan 4.420 nan 0.000 0.265 5 P C -0.447 176.810 177.300 -0.071 0.000 1.187 5 P CA 0.900 63.819 63.100 -0.302 0.000 0.766 5 P CB 0.271 31.695 31.700 -0.460 0.000 0.820 6 G N 0.465 109.244 108.800 -0.036 0.000 2.317 6 G HA2 0.505 4.463 3.960 -0.003 0.000 0.293 6 G HA3 0.505 4.463 3.960 -0.003 0.000 0.293 6 G C -1.373 173.436 174.900 -0.151 0.000 1.287 6 G CA -0.244 44.834 45.100 -0.038 0.000 0.850 6 G HN 0.639 nan 8.290 nan 0.000 0.515 7 T N -2.785 111.570 114.554 -0.332 0.000 2.906 7 T HA 1.002 5.350 4.350 -0.003 0.000 0.295 7 T C 0.295 174.461 174.700 -0.890 0.000 1.075 7 T CA 0.382 62.009 62.100 -0.789 0.000 1.005 7 T CB 2.002 70.553 68.868 -0.528 0.000 1.136 7 T HN 2.531 nan 8.240 nan 0.000 0.498 8 G N -0.051 107.884 108.800 -1.441 0.000 2.335 8 G HA2 0.458 4.416 3.960 -0.003 0.000 0.291 8 G HA3 0.458 4.416 3.960 -0.003 0.000 0.291 8 G C -2.418 172.000 174.900 -0.803 0.000 1.261 8 G CA -0.954 43.688 45.100 -0.764 0.000 0.871 8 G HN 0.739 nan 8.290 nan 0.000 0.491 9 Y N 0.776 121.058 120.300 -0.029 0.000 2.393 9 Y HA 0.682 5.230 4.550 -0.004 0.000 0.341 9 Y C 0.302 176.365 175.900 0.271 0.000 0.988 9 Y CA -0.748 57.437 58.100 0.142 0.000 1.078 9 Y CB 2.433 40.961 38.460 0.113 0.000 1.203 9 Y HN 0.517 nan 8.280 nan 0.000 0.453 10 N N 3.129 122.069 118.700 0.400 0.000 2.500 10 N HA 0.131 4.869 4.740 -0.003 0.000 0.291 10 N C -1.233 174.433 175.510 0.261 0.000 1.092 10 N CA -0.258 52.952 53.050 0.266 0.000 0.890 10 N CB 0.686 39.249 38.487 0.127 0.000 1.466 10 N HN 0.842 nan 8.380 nan 0.000 0.507 11 N N 2.642 121.468 118.700 0.210 0.000 2.721 11 N HA -0.192 4.546 4.740 -0.003 0.000 0.249 11 N C 0.828 176.493 175.510 0.258 0.000 1.072 11 N CA 1.659 54.835 53.050 0.210 0.000 0.710 11 N CB -1.424 37.178 38.487 0.191 0.000 0.993 11 N HN 1.040 nan 8.380 nan 0.000 0.547 12 G N -2.487 106.430 108.800 0.195 0.000 2.176 12 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.253 12 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.253 12 G C -0.271 174.563 174.900 -0.110 0.000 0.979 12 G CA 0.481 45.608 45.100 0.046 0.000 0.641 12 G HN 0.468 nan 8.290 nan 0.000 0.530 13 Y N -0.711 119.691 120.300 0.170 0.000 2.409 13 Y HA 0.648 5.196 4.550 -0.004 0.000 0.339 13 Y C 0.426 176.350 175.900 0.040 0.000 1.033 13 Y CA -1.463 56.659 58.100 0.036 0.000 1.094 13 Y CB 1.113 39.517 38.460 -0.092 0.000 1.210 13 Y HN 0.147 nan 8.280 nan 0.000 0.456 14 F N 4.885 124.723 119.950 -0.186 0.000 2.518 14 F HA 0.265 4.790 4.527 -0.003 0.000 0.359 14 F C -0.598 175.054 175.800 -0.246 0.000 1.118 14 F CA -0.691 56.967 58.000 -0.570 0.000 1.287 14 F CB 0.043 38.747 39.000 -0.493 0.000 1.132 14 F HN 0.414 nan 8.300 nan 0.000 0.587 15 Y N 2.291 121.933 120.300 -1.096 0.000 2.570 15 Y HA 0.690 5.237 4.550 -0.004 0.000 0.345 15 Y C -1.182 173.975 175.900 -1.239 0.000 1.014 15 Y CA -1.413 56.172 58.100 -0.858 0.000 1.063 15 Y CB 1.419 39.637 38.460 -0.403 0.000 1.272 15 Y HN 0.549 nan 8.280 nan 0.000 0.477 16 S N 2.509 117.815 115.700 -0.656 0.000 2.571 16 S HA 0.562 5.030 4.470 -0.003 0.000 0.284 16 S C -2.455 171.993 174.600 -0.254 0.000 1.128 16 S CA -0.464 57.417 58.200 -0.532 0.000 0.970 16 S CB 0.871 63.736 63.200 -0.559 0.000 1.039 16 S HN 0.775 nan 8.310 nan 0.000 0.485 17 Y N 4.475 124.572 120.300 -0.339 0.000 2.354 17 Y HA 0.685 5.233 4.550 -0.004 0.000 0.330 17 Y C -1.732 174.126 175.900 -0.069 0.000 1.011 17 Y CA -1.455 56.419 58.100 -0.378 0.000 1.099 17 Y CB 1.075 39.083 38.460 -0.754 0.000 1.179 17 Y HN 0.843 nan 8.280 nan 0.000 0.442 18 W N 8.779 129.818 121.300 -0.434 0.000 2.915 18 W HA 0.611 5.269 4.660 -0.003 0.000 0.337 18 W C -1.778 174.516 176.519 -0.374 0.000 1.102 18 W CA -0.536 56.566 57.345 -0.405 0.000 1.224 18 W CB 1.389 30.759 29.460 -0.151 0.000 1.416 18 W HN 0.715 nan 8.180 nan 0.000 0.503 19 N N 1.512 119.382 118.700 -1.384 0.000 2.647 19 N HA 0.311 5.049 4.740 -0.003 0.000 0.266 19 N C -0.384 174.147 175.510 -1.631 0.000 1.373 19 N CA -0.524 51.746 53.050 -1.300 0.000 0.807 19 N CB 1.391 39.522 38.487 -0.594 0.000 1.513 19 N HN 0.348 nan 8.380 nan 0.000 0.505 20 D N -1.845 117.932 120.400 -1.039 0.000 2.328 20 D HA 0.193 4.831 4.640 -0.003 0.000 0.226 20 D C 1.102 177.243 176.300 -0.264 0.000 1.066 20 D CA 0.423 54.096 54.000 -0.545 0.000 0.861 20 D CB -0.612 40.069 40.800 -0.198 0.000 0.912 20 D HN 1.051 nan 8.370 nan 0.000 0.521 21 G N 0.324 108.955 108.800 -0.283 0.000 2.176 21 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.253 21 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.253 21 G C 0.945 175.803 174.900 -0.070 0.000 0.979 21 G CA 0.451 45.461 45.100 -0.150 0.000 0.641 21 G HN 0.563 nan 8.290 nan 0.000 0.530 22 H N 1.192 120.174 119.070 -0.148 0.000 2.423 22 H HA 0.289 4.843 4.556 -0.003 0.000 0.297 22 H C 1.561 176.840 175.328 -0.082 0.000 1.075 22 H CA 2.629 58.620 56.048 -0.095 0.000 1.342 22 H CB 0.121 29.798 29.762 -0.142 0.000 1.395 22 H HN 1.677 nan 8.280 nan 0.000 0.530 23 G N -2.070 106.652 108.800 -0.130 0.000 2.541 23 G HA2 0.136 4.094 3.960 -0.003 0.000 0.686 23 G HA3 0.136 4.094 3.960 -0.003 0.000 0.686 23 G C 0.515 175.381 174.900 -0.056 0.000 1.286 23 G CA 0.087 45.103 45.100 -0.140 0.000 0.894 23 G HN 0.941 nan 8.290 nan 0.000 0.575 24 G N -2.535 106.238 108.800 -0.045 0.000 2.141 24 G HA2 0.187 4.145 3.960 -0.003 0.000 0.231 24 G HA3 0.187 4.145 3.960 -0.003 0.000 0.231 24 G C 0.218 175.122 174.900 0.006 0.000 0.984 24 G CA 0.880 45.982 45.100 0.004 0.000 0.660 24 G HN 1.965 nan 8.290 nan 0.000 0.525 25 V N 0.309 120.191 119.914 -0.053 0.000 2.709 25 V HA 0.789 4.907 4.120 -0.003 0.000 0.308 25 V C -0.023 176.028 176.094 -0.071 0.000 1.062 25 V CA -0.372 61.846 62.300 -0.138 0.000 0.901 25 V CB 2.169 33.755 31.823 -0.395 0.000 1.003 25 V HN 0.280 nan 8.190 nan 0.000 0.425 26 T N 4.103 118.606 114.554 -0.086 0.000 2.809 26 T HA 0.499 4.847 4.350 -0.003 0.000 0.284 26 T C -1.289 173.318 174.700 -0.156 0.000 0.992 26 T CA -0.296 61.753 62.100 -0.084 0.000 0.957 26 T CB 0.846 69.680 68.868 -0.056 0.000 0.942 26 T HN 0.575 nan 8.240 nan 0.000 0.439 27 Y N 2.501 122.542 120.300 -0.431 0.000 2.352 27 Y HA 0.578 5.126 4.550 -0.004 0.000 0.339 27 Y C -0.402 175.300 175.900 -0.331 0.000 0.992 27 Y CA -0.438 57.334 58.100 -0.546 0.000 1.100 27 Y CB 1.429 39.073 38.460 -1.359 0.000 1.192 27 Y HN 0.548 nan 8.280 nan 0.000 0.458 28 T N 6.070 120.197 114.554 -0.711 0.000 2.881 28 T HA 0.278 4.626 4.350 -0.003 0.000 0.291 28 T C -0.966 173.382 174.700 -0.587 0.000 0.990 28 T CA -0.973 60.843 62.100 -0.473 0.000 0.976 28 T CB 0.514 69.220 68.868 -0.269 0.000 0.970 28 T HN 0.521 nan 8.240 nan 0.000 0.438 29 N N 1.795 120.256 118.700 -0.397 0.000 2.514 29 N HA 0.504 5.242 4.740 -0.003 0.000 0.277 29 N C 0.424 175.833 175.510 -0.169 0.000 1.126 29 N CA 0.071 52.957 53.050 -0.273 0.000 0.978 29 N CB 1.616 39.945 38.487 -0.264 0.000 1.106 29 N HN 0.830 nan 8.380 nan 0.000 0.461 30 G N 1.223 109.953 108.800 -0.117 0.000 2.887 30 G HA2 0.557 4.515 3.960 -0.003 0.000 0.277 30 G HA3 0.557 4.515 3.960 -0.003 0.000 0.277 30 G C -2.720 172.155 174.900 -0.042 0.000 1.346 30 G CA -1.099 43.953 45.100 -0.080 0.000 1.058 30 G HN 0.296 nan 8.290 nan 0.000 0.535 31 P HA 0.291 nan 4.420 nan 0.000 0.272 31 P C 1.044 178.352 177.300 0.014 0.000 1.223 31 P CA 1.068 64.171 63.100 0.006 0.000 0.784 31 P CB 0.756 32.460 31.700 0.007 0.000 0.923 32 G N 2.235 111.076 108.800 0.069 0.000 2.611 32 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.301 32 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.301 32 G C 0.976 175.841 174.900 -0.059 0.000 1.233 32 G CA 0.287 45.453 45.100 0.110 0.000 0.993 32 G HN 0.774 nan 8.290 nan 0.000 0.553 33 G N 0.281 108.882 108.800 -0.331 0.000 3.262 33 G HA2 0.378 4.336 3.960 -0.003 0.000 0.228 33 G HA3 0.378 4.336 3.960 -0.003 0.000 0.228 33 G C 0.659 175.406 174.900 -0.256 0.000 1.197 33 G CA 1.118 45.768 45.100 -0.750 0.000 0.819 33 G HN 0.665 nan 8.290 nan 0.000 0.531 34 Q N 0.420 120.148 119.800 -0.120 0.000 2.259 34 Q HA 0.520 4.858 4.340 -0.003 0.000 0.249 34 Q C -1.045 174.963 176.000 0.014 0.000 0.914 34 Q CA -0.533 55.223 55.803 -0.078 0.000 0.904 34 Q CB 1.194 29.877 28.738 -0.091 0.000 1.213 34 Q HN 0.255 nan 8.270 nan 0.000 0.428 35 F N -0.660 119.193 119.950 -0.162 0.000 2.645 35 F HA 0.666 5.191 4.527 -0.004 0.000 0.310 35 F C -1.191 174.468 175.800 -0.235 0.000 1.102 35 F CA -1.002 56.829 58.000 -0.281 0.000 0.952 35 F CB 1.321 40.143 39.000 -0.297 0.000 1.326 35 F HN 0.368 nan 8.300 nan 0.000 0.456 36 S N 1.282 116.833 115.700 -0.247 0.000 2.548 36 S HA 0.913 5.381 4.470 -0.003 0.000 0.286 36 S C -1.798 172.728 174.600 -0.123 0.000 1.098 36 S CA -0.607 57.477 58.200 -0.194 0.000 0.930 36 S CB 1.778 64.882 63.200 -0.161 0.000 1.070 36 S HN 1.052 nan 8.310 nan 0.000 0.480 37 V N 2.356 122.309 119.914 0.064 0.000 2.686 37 V HA 0.571 4.689 4.120 -0.003 0.000 0.306 37 V C -1.019 175.255 176.094 0.301 0.000 1.065 37 V CA -0.854 61.540 62.300 0.157 0.000 0.894 37 V CB 1.528 33.522 31.823 0.286 0.000 1.004 37 V HN 1.001 nan 8.190 nan 0.000 0.424 38 N N 3.636 122.459 118.700 0.205 0.000 2.346 38 N HA 0.795 5.533 4.740 -0.003 0.000 0.289 38 N C -1.382 174.273 175.510 0.241 0.000 1.027 38 N CA -0.691 52.470 53.050 0.185 0.000 0.864 38 N CB 2.031 40.532 38.487 0.024 0.000 1.370 38 N HN 0.851 nan 8.380 nan 0.000 0.481 39 W N 0.663 121.913 121.300 -0.083 0.000 3.127 39 W HA 0.733 5.391 4.660 -0.004 0.000 0.330 39 W C -1.294 175.207 176.519 -0.030 0.000 1.187 39 W CA -1.007 56.274 57.345 -0.106 0.000 1.198 39 W CB 1.369 30.726 29.460 -0.172 0.000 1.408 39 W HN 0.325 nan 8.180 nan 0.000 0.529 40 S N 3.380 119.130 115.700 0.083 0.000 2.775 40 S HA 0.275 4.743 4.470 -0.003 0.000 0.277 40 S C -0.422 174.227 174.600 0.083 0.000 1.156 40 S CA -0.592 57.613 58.200 0.008 0.000 1.081 40 S CB -0.191 62.995 63.200 -0.024 0.000 1.054 40 S HN 0.693 nan 8.310 nan 0.000 0.482 41 N N 2.108 120.875 118.700 0.111 0.000 2.714 41 N HA -0.148 4.590 4.740 -0.003 0.000 0.253 41 N C 0.163 175.790 175.510 0.196 0.000 1.024 41 N CA 1.316 54.459 53.050 0.155 0.000 0.726 41 N CB -1.663 36.903 38.487 0.133 0.000 0.908 41 N HN 0.868 nan 8.380 nan 0.000 0.542 42 S N -1.554 114.266 115.700 0.201 0.000 2.626 42 S HA 0.657 5.125 4.470 -0.003 0.000 0.257 42 S C 1.234 175.665 174.600 -0.281 0.000 1.288 42 S CA 0.061 58.331 58.200 0.117 0.000 0.980 42 S CB 1.581 64.935 63.200 0.257 0.000 0.975 42 S HN 0.407 nan 8.310 nan 0.000 0.577 43 G N 0.236 108.752 108.800 -0.474 0.000 2.882 43 G HA2 0.309 4.267 3.960 -0.003 0.000 0.164 43 G HA3 0.309 4.267 3.960 -0.003 0.000 0.164 43 G C -0.424 173.939 174.900 -0.894 0.000 1.429 43 G CA -0.678 43.548 45.100 -1.456 0.000 1.059 43 G HN 0.745 nan 8.290 nan 0.000 0.581 44 N N -0.240 118.139 118.700 -0.536 0.000 2.455 44 N HA 0.532 5.270 4.740 -0.003 0.000 0.280 44 N C -1.009 174.508 175.510 0.010 0.000 1.055 44 N CA -0.614 52.389 53.050 -0.078 0.000 0.961 44 N CB 0.585 39.248 38.487 0.294 0.000 1.121 44 N HN 0.356 nan 8.380 nan 0.000 0.476 45 F N 0.757 120.705 119.950 -0.003 0.000 2.686 45 F HA 0.778 5.303 4.527 -0.003 0.000 0.311 45 F C -1.688 174.210 175.800 0.162 0.000 1.128 45 F CA -1.006 57.006 58.000 0.021 0.000 0.946 45 F CB 0.893 39.843 39.000 -0.083 0.000 1.336 45 F HN 0.058 nan 8.300 nan 0.000 0.457 46 V N 1.107 121.232 119.914 0.351 0.000 2.733 46 V HA 0.907 5.025 4.120 -0.003 0.000 0.306 46 V C -0.326 175.948 176.094 0.300 0.000 1.084 46 V CA -0.310 62.091 62.300 0.167 0.000 0.905 46 V CB 1.497 33.355 31.823 0.057 0.000 1.010 46 V HN 1.329 nan 8.190 nan 0.000 0.424 47 G N 1.373 110.304 108.800 0.219 0.000 2.706 47 G HA2 0.882 4.840 3.960 -0.003 0.000 0.297 47 G HA3 0.882 4.840 3.960 -0.003 0.000 0.297 47 G C -0.546 174.261 174.900 -0.156 0.000 1.403 47 G CA -0.002 45.119 45.100 0.035 0.000 0.954 47 G HN 1.313 nan 8.290 nan 0.000 0.500 48 G N -0.284 108.258 108.800 -0.430 0.000 2.320 48 G HA2 0.563 4.521 3.960 -0.003 0.000 0.296 48 G HA3 0.563 4.521 3.960 -0.003 0.000 0.296 48 G C -1.760 172.802 174.900 -0.562 0.000 1.306 48 G CA -0.830 43.693 45.100 -0.962 0.000 0.836 48 G HN 0.613 nan 8.290 nan 0.000 0.517 49 K N -0.826 119.312 120.400 -0.437 0.000 2.385 49 K HA 0.786 5.104 4.320 -0.003 0.000 0.248 49 K C 0.215 176.774 176.600 -0.069 0.000 0.955 49 K CA -0.075 56.124 56.287 -0.147 0.000 0.816 49 K CB 2.321 34.778 32.500 -0.071 0.000 1.250 49 K HN 1.217 nan 8.250 nan 0.000 0.434 50 G N 0.926 109.660 108.800 -0.110 0.000 2.600 50 G HA2 0.157 4.115 3.960 -0.003 0.000 0.072 50 G HA3 0.157 4.115 3.960 -0.003 0.000 0.072 50 G C -1.782 172.840 174.900 -0.463 0.000 1.051 50 G CA -0.615 44.228 45.100 -0.428 0.000 1.230 50 G HN 0.461 nan 8.290 nan 0.000 0.547 51 W N 0.248 121.748 121.300 0.334 0.000 3.032 51 W HA 0.718 5.376 4.660 -0.002 0.000 0.335 51 W C -0.939 175.573 176.519 -0.012 0.000 1.154 51 W CA -0.448 57.021 57.345 0.206 0.000 1.204 51 W CB 2.163 31.726 29.460 0.172 0.000 1.416 51 W HN 0.550 nan 8.180 nan 0.000 0.521 52 Q N 3.337 123.185 119.800 0.080 0.000 2.350 52 Q HA 0.371 4.709 4.340 -0.003 0.000 0.255 52 Q C -2.514 173.500 176.000 0.023 0.000 0.951 52 Q CA -1.249 54.427 55.803 -0.212 0.000 0.751 52 Q CB 1.765 29.966 28.738 -0.894 0.000 1.296 52 Q HN 0.087 nan 8.270 nan 0.000 0.453 53 P HA 0.490 nan 4.420 nan 0.000 0.278 53 P C 0.056 177.425 177.300 0.115 0.000 1.258 53 P CA -0.361 62.755 63.100 0.028 0.000 0.811 53 P CB 1.014 32.718 31.700 0.006 0.000 1.063 54 G N 0.008 108.880 108.800 0.119 0.000 2.621 54 G HA2 0.537 4.495 3.960 -0.003 0.000 0.271 54 G HA3 0.537 4.495 3.960 -0.003 0.000 0.271 54 G C -0.337 174.586 174.900 0.039 0.000 1.236 54 G CA -0.165 45.014 45.100 0.131 0.000 0.958 54 G HN 0.797 nan 8.290 nan 0.000 0.512 55 T N -3.243 111.319 114.554 0.013 0.000 2.887 55 T HA 0.478 4.826 4.350 -0.003 0.000 0.292 55 T C 0.419 175.157 174.700 0.063 0.000 1.087 55 T CA -0.902 61.194 62.100 -0.006 0.000 1.009 55 T CB 2.203 71.041 68.868 -0.050 0.000 1.203 55 T HN 0.341 nan 8.240 nan 0.000 0.518 56 K N 0.748 121.174 120.400 0.044 0.000 2.404 56 K HA 0.135 4.453 4.320 -0.003 0.000 0.194 56 K C 0.704 177.410 176.600 0.176 0.000 1.023 56 K CA 0.112 56.492 56.287 0.156 0.000 1.094 56 K CB 0.007 32.510 32.500 0.005 0.000 0.841 56 K HN 0.651 nan 8.250 nan 0.000 0.523 57 N N 0.348 119.078 118.700 0.050 0.000 2.307 57 N HA -0.005 4.733 4.740 -0.003 0.000 0.248 57 N C -0.664 174.807 175.510 -0.064 0.000 1.322 57 N CA -0.344 52.696 53.050 -0.018 0.000 0.861 57 N CB 0.221 38.692 38.487 -0.026 0.000 1.303 57 N HN -0.118 nan 8.380 nan 0.000 0.498 58 K N 0.810 121.161 120.400 -0.081 0.000 2.350 58 K HA 0.256 4.574 4.320 -0.003 0.000 0.279 58 K C -0.723 175.801 176.600 -0.126 0.000 1.027 58 K CA -0.269 55.923 56.287 -0.158 0.000 0.969 58 K CB 0.956 33.292 32.500 -0.274 0.000 0.954 58 K HN -0.100 nan 8.250 nan 0.000 0.474 59 V N 6.701 126.555 119.914 -0.100 0.000 2.350 59 V HA 0.285 4.403 4.120 -0.003 0.000 0.276 59 V C 0.036 176.138 176.094 0.012 0.000 1.028 59 V CA -0.588 61.692 62.300 -0.034 0.000 0.860 59 V CB 0.834 32.651 31.823 -0.010 0.000 0.990 59 V HN 0.644 nan 8.190 nan 0.000 0.453 60 I N 5.603 126.226 120.570 0.089 0.000 2.336 60 I HA 0.420 4.588 4.170 -0.003 0.000 0.292 60 I C -0.094 176.218 176.117 0.325 0.000 0.991 60 I CA -0.360 61.083 61.300 0.239 0.000 1.227 60 I CB 1.281 39.458 38.000 0.295 0.000 1.366 60 I HN 0.559 nan 8.210 nan 0.000 0.466 61 N N 7.141 126.051 118.700 0.350 0.000 2.405 61 N HA 0.599 5.337 4.740 -0.003 0.000 0.299 61 N C -1.026 174.714 175.510 0.383 0.000 1.075 61 N CA -0.307 52.910 53.050 0.278 0.000 0.884 61 N CB 2.277 40.870 38.487 0.176 0.000 1.194 61 N HN 0.405 nan 8.380 nan 0.000 0.491 62 F N -1.429 118.603 119.950 0.137 0.000 2.601 62 F HA 0.688 5.212 4.527 -0.004 0.000 0.309 62 F C -0.477 175.367 175.800 0.073 0.000 1.089 62 F CA -1.060 57.006 58.000 0.111 0.000 0.940 62 F CB 1.592 40.671 39.000 0.131 0.000 1.273 62 F HN 0.269 nan 8.300 nan 0.000 0.450 63 S N 1.528 117.272 115.700 0.074 0.000 2.546 63 S HA 0.922 5.390 4.470 -0.003 0.000 0.272 63 S C -0.525 174.101 174.600 0.044 0.000 1.140 63 S CA 0.342 58.532 58.200 -0.018 0.000 0.920 63 S CB 1.293 64.478 63.200 -0.026 0.000 1.083 63 S HN 2.143 nan 8.310 nan 0.000 0.476 64 G N 2.261 111.090 108.800 0.048 0.000 2.441 64 G HA2 0.390 4.348 3.960 -0.003 0.000 0.222 64 G HA3 0.390 4.348 3.960 -0.003 0.000 0.222 64 G C -1.087 173.862 174.900 0.080 0.000 1.254 64 G CA 0.035 45.159 45.100 0.040 0.000 0.959 64 G HN 1.763 nan 8.290 nan 0.000 0.474 65 S N -1.283 114.472 115.700 0.091 0.000 2.548 65 S HA 0.767 5.235 4.470 -0.003 0.000 0.286 65 S C -1.506 173.232 174.600 0.230 0.000 1.098 65 S CA -0.660 57.618 58.200 0.130 0.000 0.930 65 S CB 2.521 65.762 63.200 0.067 0.000 1.070 65 S HN 1.905 nan 8.310 nan 0.000 0.480 66 Y N 1.169 121.528 120.300 0.097 0.000 2.330 66 Y HA 0.538 5.086 4.550 -0.003 0.000 0.324 66 Y C -1.777 174.197 175.900 0.123 0.000 1.093 66 Y CA -0.902 57.287 58.100 0.149 0.000 1.103 66 Y CB 1.376 39.949 38.460 0.187 0.000 1.183 66 Y HN 0.894 nan 8.280 nan 0.000 0.433 67 N N 8.102 126.628 118.700 -0.289 0.000 2.790 67 N HA 0.315 5.053 4.740 -0.003 0.000 0.256 67 N C -3.043 172.225 175.510 -0.403 0.000 1.409 67 N CA -1.321 51.553 53.050 -0.293 0.000 0.799 67 N CB 1.410 39.797 38.487 -0.166 0.000 1.170 67 N HN 0.309 nan 8.380 nan 0.000 0.507 68 P HA 0.165 nan 4.420 nan 0.000 0.277 68 P C -0.878 176.336 177.300 -0.142 0.000 1.240 68 P CA -0.316 62.639 63.100 -0.242 0.000 0.798 68 P CB 1.023 32.669 31.700 -0.090 0.000 0.979 69 N N 0.808 119.444 118.700 -0.105 0.000 2.746 69 N HA 0.459 5.197 4.740 -0.003 0.000 0.250 69 N C 0.052 175.595 175.510 0.056 0.000 1.146 69 N CA 0.194 53.219 53.050 -0.042 0.000 0.828 69 N CB 0.223 38.651 38.487 -0.099 0.000 1.158 69 N HN 0.816 nan 8.380 nan 0.000 0.519 70 G N 1.993 110.864 108.800 0.119 0.000 2.337 70 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.197 70 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.197 70 G C -1.053 173.993 174.900 0.243 0.000 1.238 70 G CA -0.930 44.275 45.100 0.175 0.000 1.119 70 G HN 0.545 nan 8.290 nan 0.000 0.514 71 N N 0.861 119.714 118.700 0.255 0.000 2.401 71 N HA 0.559 5.297 4.740 -0.003 0.000 0.255 71 N C -0.290 175.331 175.510 0.186 0.000 1.110 71 N CA 0.919 54.119 53.050 0.250 0.000 0.949 71 N CB 0.925 39.556 38.487 0.239 0.000 1.110 71 N HN 1.065 nan 8.380 nan 0.000 0.490 72 S N 3.048 118.857 115.700 0.183 0.000 2.565 72 S HA 0.615 5.083 4.470 -0.003 0.000 0.269 72 S C -1.993 172.769 174.600 0.269 0.000 1.153 72 S CA -0.602 57.661 58.200 0.105 0.000 0.835 72 S CB 0.332 63.816 63.200 0.473 0.000 1.122 72 S HN 0.326 nan 8.310 nan 0.000 0.462 73 Y N 1.139 121.638 120.300 0.332 0.000 2.536 73 Y HA 0.786 5.334 4.550 -0.003 0.000 0.347 73 Y C -0.627 175.330 175.900 0.095 0.000 1.000 73 Y CA -1.395 56.874 58.100 0.282 0.000 1.051 73 Y CB 1.303 39.900 38.460 0.228 0.000 1.259 73 Y HN 0.576 nan 8.280 nan 0.000 0.468 74 L N 2.799 124.046 121.223 0.040 0.000 2.343 74 L HA 0.829 5.167 4.340 -0.003 0.000 0.278 74 L C -0.517 176.333 176.870 -0.033 0.000 0.996 74 L CA -0.281 54.421 54.840 -0.229 0.000 0.831 74 L CB 0.959 42.556 42.059 -0.771 0.000 1.232 74 L HN 0.745 nan 8.230 nan 0.000 0.413 75 S N 3.231 118.953 115.700 0.037 0.000 2.579 75 S HA 0.740 5.208 4.470 -0.003 0.000 0.272 75 S C -0.965 173.675 174.600 0.066 0.000 1.141 75 S CA -0.878 57.392 58.200 0.116 0.000 0.843 75 S CB 1.512 64.911 63.200 0.332 0.000 1.122 75 S HN 0.341 nan 8.310 nan 0.000 0.468 76 V N 2.897 122.863 119.914 0.087 0.000 2.488 76 V HA 0.423 4.541 4.120 -0.003 0.000 0.277 76 V C -0.865 175.333 176.094 0.174 0.000 1.046 76 V CA -0.116 62.274 62.300 0.150 0.000 0.986 76 V CB 0.051 31.962 31.823 0.147 0.000 0.989 76 V HN 0.830 nan 8.190 nan 0.000 0.475 77 Y N 3.995 124.248 120.300 -0.078 0.000 2.442 77 Y HA 0.821 5.369 4.550 -0.004 0.000 0.344 77 Y C 0.106 175.697 175.900 -0.515 0.000 0.976 77 Y CA -0.099 57.742 58.100 -0.432 0.000 1.040 77 Y CB 2.075 40.310 38.460 -0.375 0.000 1.228 77 Y HN 0.775 nan 8.280 nan 0.000 0.451 78 G N 2.506 110.184 108.800 -1.870 0.000 2.489 78 G HA2 0.411 4.369 3.960 -0.003 0.000 0.305 78 G HA3 0.411 4.369 3.960 -0.003 0.000 0.305 78 G C -2.510 171.290 174.900 -1.835 0.000 1.311 78 G CA -0.914 43.226 45.100 -1.600 0.000 0.813 78 G HN 0.545 nan 8.290 nan 0.000 0.480 79 W N 0.124 120.793 121.300 -1.052 0.000 2.950 79 W HA 0.710 5.369 4.660 -0.003 0.000 0.340 79 W C 0.337 176.679 176.519 -0.295 0.000 1.139 79 W CA -0.416 56.520 57.345 -0.682 0.000 1.188 79 W CB 2.374 31.380 29.460 -0.755 0.000 1.426 79 W HN 0.801 nan 8.180 nan 0.000 0.531 80 S N 1.169 116.892 115.700 0.039 0.000 2.648 80 S HA 0.847 5.315 4.470 -0.003 0.000 0.305 80 S C -0.720 173.869 174.600 -0.019 0.000 1.094 80 S CA -1.092 57.103 58.200 -0.009 0.000 0.983 80 S CB 2.030 65.205 63.200 -0.042 0.000 1.101 80 S HN 0.512 nan 8.310 nan 0.000 0.514 81 R N 0.690 121.161 120.500 -0.049 0.000 2.711 81 R HA 0.495 4.833 4.340 -0.003 0.000 0.284 81 R C -0.713 175.565 176.300 -0.038 0.000 0.968 81 R CA -0.758 55.307 56.100 -0.058 0.000 0.924 81 R CB 0.717 30.968 30.300 -0.081 0.000 1.162 81 R HN 0.892 nan 8.270 nan 0.000 0.465 82 N N 1.403 120.087 118.700 -0.027 0.000 2.671 82 N HA -0.108 4.630 4.740 -0.003 0.000 0.261 82 N C -2.529 172.982 175.510 0.001 0.000 1.053 82 N CA 0.125 53.168 53.050 -0.011 0.000 0.732 82 N CB -0.339 38.135 38.487 -0.020 0.000 0.887 82 N HN 0.395 nan 8.380 nan 0.000 0.546 83 P HA 0.221 nan 4.420 nan 0.000 0.281 83 P C -0.257 177.051 177.300 0.014 0.000 1.249 83 P CA -0.796 62.324 63.100 0.034 0.000 0.810 83 P CB 0.920 32.667 31.700 0.078 0.000 1.008 84 L N 3.557 124.792 121.223 0.020 0.000 2.433 84 L HA 0.234 4.572 4.340 -0.003 0.000 0.275 84 L C -0.546 176.336 176.870 0.020 0.000 1.128 84 L CA 0.556 55.399 54.840 0.005 0.000 0.875 84 L CB -0.828 41.221 42.059 -0.017 0.000 1.171 84 L HN 0.175 nan 8.230 nan 0.000 0.463 85 I N 4.819 125.361 120.570 -0.047 0.000 2.607 85 I HA 0.322 4.490 4.170 -0.003 0.000 0.290 85 I C -0.364 175.500 176.117 -0.422 0.000 1.129 85 I CA -0.497 60.669 61.300 -0.223 0.000 1.042 85 I CB 1.921 39.682 38.000 -0.398 0.000 1.242 85 I HN 0.592 nan 8.210 nan 0.000 0.421 86 E N 6.230 126.016 120.200 -0.691 0.000 2.156 86 E HA 0.489 4.837 4.350 -0.003 0.000 0.279 86 E C -1.737 174.382 176.600 -0.803 0.000 0.965 86 E CA -0.423 55.198 56.400 -1.297 0.000 0.789 86 E CB 1.370 30.246 29.700 -1.373 0.000 1.098 86 E HN 0.467 nan 8.360 nan 0.000 0.397 87 Y N 2.175 121.958 120.300 -0.861 0.000 2.576 87 Y HA 0.635 5.183 4.550 -0.002 0.000 0.346 87 Y C -1.874 173.757 175.900 -0.449 0.000 1.018 87 Y CA -1.224 56.582 58.100 -0.490 0.000 1.050 87 Y CB 1.019 39.417 38.460 -0.103 0.000 1.280 87 Y HN 0.319 nan 8.280 nan 0.000 0.474 88 Y N 2.217 122.461 120.300 -0.094 0.000 2.433 88 Y HA 0.600 5.148 4.550 -0.004 0.000 0.337 88 Y C -1.005 175.071 175.900 0.293 0.000 1.026 88 Y CA -1.311 56.790 58.100 0.002 0.000 1.037 88 Y CB 2.252 40.502 38.460 -0.351 0.000 1.245 88 Y HN 0.612 nan 8.280 nan 0.000 0.443 89 I N 4.317 125.132 120.570 0.408 0.000 2.428 89 I HA 0.324 4.492 4.170 -0.003 0.000 0.279 89 I C -0.929 175.366 176.117 0.297 0.000 1.040 89 I CA -0.721 60.728 61.300 0.248 0.000 1.171 89 I CB 0.836 38.757 38.000 -0.133 0.000 1.312 89 I HN 0.256 nan 8.210 nan 0.000 0.470 90 V N 6.567 126.721 119.914 0.401 0.000 2.385 90 V HA 0.181 4.299 4.120 -0.003 0.000 0.269 90 V C 1.041 177.309 176.094 0.290 0.000 1.043 90 V CA -0.259 62.239 62.300 0.330 0.000 0.906 90 V CB 1.110 33.121 31.823 0.314 0.000 0.995 90 V HN 0.655 nan 8.190 nan 0.000 0.467 91 E N 2.862 123.165 120.200 0.171 0.000 2.340 91 E HA 0.143 4.491 4.350 -0.003 0.000 0.194 91 E C 0.394 177.002 176.600 0.012 0.000 0.996 91 E CA 0.315 56.801 56.400 0.144 0.000 0.869 91 E CB 0.426 30.206 29.700 0.133 0.000 0.835 91 E HN 0.651 nan 8.360 nan 0.000 0.493 92 N N -0.629 118.022 118.700 -0.082 0.000 2.859 92 N HA 0.264 5.002 4.740 -0.003 0.000 0.250 92 N C -1.696 173.818 175.510 0.007 0.000 1.341 92 N CA -0.493 52.396 53.050 -0.269 0.000 0.881 92 N CB 1.487 39.984 38.487 0.016 0.000 1.516 92 N HN -0.104 nan 8.380 nan 0.000 0.503 93 F N -1.503 118.459 119.950 0.020 0.000 2.779 93 F HA 0.808 5.332 4.527 -0.004 0.000 0.316 93 F C 0.504 176.492 175.800 0.313 0.000 1.164 93 F CA -0.653 57.520 58.000 0.288 0.000 0.924 93 F CB 0.476 39.615 39.000 0.231 0.000 1.348 93 F HN 0.392 nan 8.300 nan 0.000 0.467 94 G N -0.036 109.148 108.800 0.641 0.000 3.411 94 G HA2 0.346 4.304 3.960 -0.003 0.000 0.186 94 G HA3 0.346 4.304 3.960 -0.003 0.000 0.186 94 G C 0.687 175.869 174.900 0.470 0.000 1.766 94 G CA 0.246 45.599 45.100 0.422 0.000 0.971 94 G HN 1.034 nan 8.290 nan 0.000 0.590 95 T N -2.977 111.798 114.554 0.369 0.000 3.055 95 T HA 0.087 4.435 4.350 -0.003 0.000 0.265 95 T C 0.270 175.192 174.700 0.371 0.000 1.111 95 T CA 0.672 62.962 62.100 0.318 0.000 1.118 95 T CB -0.149 68.856 68.868 0.229 0.000 0.909 95 T HN 0.217 nan 8.240 nan 0.000 0.501 96 Y N 2.321 122.752 120.300 0.220 0.000 2.331 96 Y HA 0.539 5.087 4.550 -0.003 0.000 0.334 96 Y C -0.738 175.024 175.900 -0.231 0.000 0.960 96 Y CA -2.608 55.519 58.100 0.045 0.000 1.130 96 Y CB 1.095 39.584 38.460 0.048 0.000 1.164 96 Y HN -0.056 nan 8.280 nan 0.000 0.458 97 N N 8.325 126.489 118.700 -0.893 0.000 2.420 97 N HA 0.168 4.906 4.740 -0.003 0.000 0.262 97 N C -2.044 172.483 175.510 -1.638 0.000 1.144 97 N CA -2.020 50.126 53.050 -1.506 0.000 0.952 97 N CB 1.482 39.442 38.487 -0.878 0.000 1.081 97 N HN 0.458 nan 8.380 nan 0.000 0.480 98 P HA -0.063 nan 4.420 nan 0.000 0.234 98 P C 0.585 176.974 177.300 -1.519 0.000 1.167 98 P CA 0.716 62.919 63.100 -1.495 0.000 0.763 98 P CB 0.101 30.776 31.700 -1.709 0.000 0.835 99 S N -2.574 112.292 115.700 -1.390 0.000 2.631 99 S HA 0.029 4.497 4.470 -0.003 0.000 0.217 99 S C 1.605 175.634 174.600 -0.951 0.000 0.958 99 S CA 0.212 57.576 58.200 -1.393 0.000 0.920 99 S CB -1.332 60.713 63.200 -1.925 0.000 0.776 99 S HN -0.006 nan 8.310 nan 0.000 0.517 100 T N 2.564 116.660 114.554 -0.765 0.000 2.592 100 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 100 T C 1.735 176.273 174.700 -0.270 0.000 1.060 100 T CA 2.091 63.935 62.100 -0.426 0.000 1.167 100 T CB -1.008 67.680 68.868 -0.300 0.000 0.863 100 T HN 0.678 nan 8.240 nan 0.000 0.431 101 G N 0.464 109.129 108.800 -0.226 0.000 3.042 101 G HA2 0.481 4.439 3.960 -0.003 0.000 0.212 101 G HA3 0.481 4.439 3.960 -0.003 0.000 0.212 101 G C 0.394 175.217 174.900 -0.127 0.000 1.166 101 G CA 0.346 45.366 45.100 -0.133 0.000 0.767 101 G HN 0.720 nan 8.290 nan 0.000 0.546 102 A N -0.019 122.675 122.820 -0.211 0.000 2.313 102 A HA 0.595 4.913 4.320 -0.003 0.000 0.261 102 A C 0.418 178.038 177.584 0.059 0.000 1.090 102 A CA -0.017 51.954 52.037 -0.109 0.000 0.807 102 A CB 0.325 19.167 19.000 -0.263 0.000 1.055 102 A HN 0.100 nan 8.150 nan 0.000 0.492 103 T N 1.877 116.508 114.554 0.128 0.000 2.749 103 T HA 0.278 4.626 4.350 -0.003 0.000 0.295 103 T C 0.183 174.984 174.700 0.170 0.000 0.936 103 T CA -0.145 62.029 62.100 0.124 0.000 1.060 103 T CB 0.289 69.196 68.868 0.065 0.000 0.904 103 T HN 0.580 nan 8.240 nan 0.000 0.500 104 K N 3.652 124.107 120.400 0.093 0.000 2.339 104 K HA 0.204 4.522 4.320 -0.003 0.000 0.286 104 K C 0.165 176.673 176.600 -0.152 0.000 1.050 104 K CA -0.527 55.651 56.287 -0.182 0.000 0.956 104 K CB 0.269 32.649 32.500 -0.200 0.000 0.990 104 K HN 0.376 nan 8.250 nan 0.000 0.475 105 L N 3.348 124.451 121.223 -0.200 0.000 2.906 105 L HA 0.328 4.666 4.340 -0.003 0.000 0.255 105 L C 0.558 177.364 176.870 -0.106 0.000 1.166 105 L CA 0.503 55.266 54.840 -0.128 0.000 0.977 105 L CB -0.210 41.769 42.059 -0.133 0.000 1.313 105 L HN 1.044 nan 8.230 nan 0.000 0.549 106 G N 0.190 108.915 108.800 -0.126 0.000 2.357 106 G HA2 0.074 4.032 3.960 -0.003 0.000 0.289 106 G HA3 0.074 4.032 3.960 -0.003 0.000 0.289 106 G C -1.359 173.509 174.900 -0.053 0.000 1.302 106 G CA -0.784 44.276 45.100 -0.066 0.000 0.936 106 G HN 0.051 nan 8.290 nan 0.000 0.513 107 E N -1.703 118.496 120.200 -0.001 0.000 2.367 107 E HA 0.648 4.996 4.350 -0.003 0.000 0.273 107 E C -1.393 175.239 176.600 0.053 0.000 0.903 107 E CA -0.960 55.464 56.400 0.041 0.000 0.764 107 E CB 3.292 33.010 29.700 0.031 0.000 1.252 107 E HN 0.784 nan 8.360 nan 0.000 0.446 108 V N 1.276 121.243 119.914 0.089 0.000 2.888 108 V HA 0.462 4.580 4.120 -0.003 0.000 0.309 108 V C -1.315 174.824 176.094 0.075 0.000 1.114 108 V CA -0.262 62.047 62.300 0.015 0.000 0.940 108 V CB 2.402 34.162 31.823 -0.106 0.000 1.021 108 V HN 0.742 nan 8.190 nan 0.000 0.426 109 T N 4.667 119.235 114.554 0.022 0.000 2.767 109 T HA 0.654 5.002 4.350 -0.003 0.000 0.284 109 T C -0.555 174.151 174.700 0.010 0.000 0.973 109 T CA -0.170 61.973 62.100 0.071 0.000 0.996 109 T CB 1.157 70.050 68.868 0.042 0.000 0.927 109 T HN 0.787 nan 8.240 nan 0.000 0.456 110 S N 2.340 118.105 115.700 0.108 0.000 2.533 110 S HA 0.383 4.851 4.470 -0.003 0.000 0.271 110 S C -1.142 173.574 174.600 0.192 0.000 1.143 110 S CA -0.693 57.523 58.200 0.028 0.000 0.891 110 S CB 0.825 63.880 63.200 -0.241 0.000 1.105 110 S HN 0.810 nan 8.310 nan 0.000 0.468 111 D N 2.605 123.074 120.400 0.115 0.000 2.708 111 D HA -0.173 4.465 4.640 -0.003 0.000 0.236 111 D C 0.866 177.259 176.300 0.156 0.000 1.146 111 D CA 1.748 55.834 54.000 0.142 0.000 0.662 111 D CB -1.507 39.407 40.800 0.191 0.000 1.059 111 D HN 1.513 nan 8.370 nan 0.000 0.428 112 G N -1.218 107.651 108.800 0.115 0.000 2.157 112 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.248 112 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.248 112 G C 0.177 175.126 174.900 0.081 0.000 0.979 112 G CA 0.748 45.899 45.100 0.084 0.000 0.650 112 G HN 0.960 nan 8.290 nan 0.000 0.529 113 S N -1.770 113.999 115.700 0.115 0.000 2.579 113 S HA 0.675 5.143 4.470 -0.003 0.000 0.272 113 S C -0.016 174.650 174.600 0.110 0.000 1.141 113 S CA 0.061 58.291 58.200 0.049 0.000 0.843 113 S CB 1.943 65.098 63.200 -0.075 0.000 1.122 113 S HN 0.997 nan 8.310 nan 0.000 0.468 114 V N 3.392 123.342 119.914 0.061 0.000 2.686 114 V HA 0.356 4.474 4.120 -0.003 0.000 0.295 114 V C -1.058 175.092 176.094 0.092 0.000 1.055 114 V CA 0.150 62.521 62.300 0.118 0.000 1.050 114 V CB 0.174 32.041 31.823 0.074 0.000 0.984 114 V HN 0.781 nan 8.190 nan 0.000 0.482 115 Y N 1.383 121.765 120.300 0.136 0.000 2.393 115 Y HA 0.435 4.982 4.550 -0.005 0.000 0.341 115 Y C 0.235 176.230 175.900 0.158 0.000 0.988 115 Y CA -1.194 57.029 58.100 0.205 0.000 1.078 115 Y CB 1.345 39.991 38.460 0.310 0.000 1.203 115 Y HN 0.577 nan 8.280 nan 0.000 0.453 116 D N 3.680 124.264 120.400 0.307 0.000 2.210 116 D HA 0.383 5.021 4.640 -0.003 0.000 0.249 116 D C -0.413 175.924 176.300 0.061 0.000 1.078 116 D CA -0.001 54.063 54.000 0.106 0.000 0.875 116 D CB 1.936 42.788 40.800 0.086 0.000 1.175 116 D HN 0.406 nan 8.370 nan 0.000 0.440 117 I N 2.302 122.766 120.570 -0.177 0.000 2.412 117 I HA 0.289 4.457 4.170 -0.003 0.000 0.296 117 I C -0.737 175.134 176.117 -0.410 0.000 0.987 117 I CA -0.636 60.633 61.300 -0.051 0.000 1.180 117 I CB 0.764 38.814 38.000 0.084 0.000 1.340 117 I HN 0.226 nan 8.210 nan 0.000 0.455 118 Y N 4.172 124.529 120.300 0.094 0.000 2.581 118 Y HA 0.645 5.194 4.550 -0.002 0.000 0.345 118 Y C -0.306 175.659 175.900 0.108 0.000 1.036 118 Y CA -0.996 57.138 58.100 0.057 0.000 1.042 118 Y CB 1.837 40.288 38.460 -0.016 0.000 1.289 118 Y HN 0.417 nan 8.280 nan 0.000 0.471 119 R N 0.882 121.534 120.500 0.254 0.000 2.628 119 R HA 0.767 5.105 4.340 -0.003 0.000 0.288 119 R C -1.319 175.145 176.300 0.275 0.000 0.980 119 R CA -0.447 55.808 56.100 0.259 0.000 0.891 119 R CB 1.757 32.102 30.300 0.074 0.000 1.188 119 R HN 0.926 nan 8.270 nan 0.000 0.450 120 T N -0.250 114.512 114.554 0.346 0.000 2.865 120 T HA 0.360 4.708 4.350 -0.003 0.000 0.294 120 T C -0.956 173.903 174.700 0.265 0.000 1.119 120 T CA -0.856 61.397 62.100 0.254 0.000 1.007 120 T CB 2.000 70.992 68.868 0.206 0.000 1.225 120 T HN 0.560 nan 8.240 nan 0.000 0.515 121 Q N 0.229 120.099 119.800 0.116 0.000 2.353 121 Q HA 0.497 4.835 4.340 -0.003 0.000 0.268 121 Q C -1.102 174.772 176.000 -0.210 0.000 1.045 121 Q CA -0.976 54.778 55.803 -0.081 0.000 0.811 121 Q CB 1.333 29.997 28.738 -0.122 0.000 1.305 121 Q HN 0.520 nan 8.270 nan 0.000 0.447 122 R N 2.312 122.533 120.500 -0.465 0.000 2.338 122 R HA 0.442 4.780 4.340 -0.003 0.000 0.317 122 R C -1.142 174.849 176.300 -0.515 0.000 0.968 122 R CA -0.599 55.175 56.100 -0.543 0.000 0.849 122 R CB 1.631 31.367 30.300 -0.940 0.000 1.128 122 R HN 0.388 nan 8.270 nan 0.000 0.448 123 V N 3.679 123.429 119.914 -0.273 0.000 2.347 123 V HA 0.148 4.266 4.120 -0.003 0.000 0.280 123 V C 0.308 176.342 176.094 -0.100 0.000 1.021 123 V CA -0.846 61.349 62.300 -0.175 0.000 0.847 123 V CB 0.923 32.677 31.823 -0.115 0.000 0.990 123 V HN 0.860 nan 8.190 nan 0.000 0.444 124 N N 3.571 122.237 118.700 -0.056 0.000 2.696 124 N HA -0.164 4.574 4.740 -0.003 0.000 0.256 124 N C -0.289 175.242 175.510 0.035 0.000 1.031 124 N CA 0.579 53.632 53.050 0.006 0.000 0.730 124 N CB -0.366 38.122 38.487 0.001 0.000 0.894 124 N HN 0.675 nan 8.380 nan 0.000 0.544 125 Q N -0.544 119.306 119.800 0.082 0.000 2.359 125 Q HA 0.548 4.886 4.340 -0.003 0.000 0.275 125 Q C -2.431 173.713 176.000 0.239 0.000 1.082 125 Q CA -1.821 54.066 55.803 0.140 0.000 0.849 125 Q CB 1.124 29.929 28.738 0.112 0.000 1.377 125 Q HN 0.037 nan 8.270 nan 0.000 0.452 126 P HA 0.089 nan 4.420 nan 0.000 0.268 126 P C -0.628 176.733 177.300 0.100 0.000 1.205 126 P CA 0.202 63.358 63.100 0.092 0.000 0.771 126 P CB 0.779 32.492 31.700 0.021 0.000 0.858 127 S N 1.279 116.906 115.700 -0.121 0.000 2.705 127 S HA 0.377 4.845 4.470 -0.003 0.000 0.280 127 S C 1.065 175.271 174.600 -0.656 0.000 1.174 127 S CA -0.783 57.121 58.200 -0.494 0.000 0.823 127 S CB 0.288 63.123 63.200 -0.609 0.000 1.162 127 S HN 0.375 nan 8.310 nan 0.000 0.487 128 I N -0.521 119.365 120.570 -1.141 0.000 2.700 128 I HA 0.061 4.229 4.170 -0.003 0.000 0.261 128 I C 1.255 177.086 176.117 -0.475 0.000 1.219 128 I CA 1.224 62.035 61.300 -0.815 0.000 1.463 128 I CB -0.751 36.615 38.000 -1.055 0.000 1.092 128 I HN 0.608 nan 8.210 nan 0.000 0.452 129 I N -0.924 119.404 120.570 -0.404 0.000 3.974 129 I HA 0.750 4.918 4.170 -0.003 0.000 0.334 129 I C 0.638 176.656 176.117 -0.165 0.000 1.437 129 I CA -0.296 60.861 61.300 -0.239 0.000 1.113 129 I CB -0.067 37.813 38.000 -0.200 0.000 1.063 129 I HN 0.286 nan 8.210 nan 0.000 0.400 130 G N 0.189 108.889 108.800 -0.166 0.000 2.434 130 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.671 130 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.671 130 G C -0.389 174.480 174.900 -0.052 0.000 1.280 130 G CA -0.554 44.491 45.100 -0.092 0.000 0.975 130 G HN 0.204 nan 8.290 nan 0.000 0.510 131 T N 0.915 115.466 114.554 -0.005 0.000 2.908 131 T HA 0.565 4.913 4.350 -0.003 0.000 0.301 131 T C 0.742 175.481 174.700 0.065 0.000 1.019 131 T CA 1.686 63.813 62.100 0.044 0.000 1.152 131 T CB 0.546 69.435 68.868 0.036 0.000 0.966 131 T HN 2.074 nan 8.240 nan 0.000 0.540 132 A N 2.986 125.896 122.820 0.151 0.000 2.586 132 A HA 0.697 5.015 4.320 -0.003 0.000 0.290 132 A C -0.420 177.306 177.584 0.236 0.000 1.086 132 A CA -0.930 51.215 52.037 0.181 0.000 0.665 132 A CB 1.377 20.492 19.000 0.190 0.000 1.279 132 A HN 0.589 nan 8.150 nan 0.000 0.423 133 T N 1.632 116.267 114.554 0.135 0.000 2.771 133 T HA 0.706 5.054 4.350 -0.003 0.000 0.281 133 T C -0.940 173.782 174.700 0.035 0.000 0.982 133 T CA 0.165 62.245 62.100 -0.033 0.000 0.978 133 T CB -0.167 68.646 68.868 -0.093 0.000 0.930 133 T HN 1.058 nan 8.240 nan 0.000 0.447 134 F N 0.497 120.340 119.950 -0.178 0.000 2.693 134 F HA 0.693 5.218 4.527 -0.004 0.000 0.309 134 F C -1.684 173.941 175.800 -0.292 0.000 1.129 134 F CA -1.874 56.005 58.000 -0.203 0.000 0.948 134 F CB 0.708 39.684 39.000 -0.040 0.000 1.315 134 F HN 0.319 nan 8.300 nan 0.000 0.447 135 Y N 1.111 121.467 120.300 0.093 0.000 2.316 135 Y HA 0.532 5.080 4.550 -0.003 0.000 0.324 135 Y C -0.003 175.850 175.900 -0.079 0.000 1.267 135 Y CA -0.422 57.669 58.100 -0.016 0.000 1.311 135 Y CB 1.066 39.541 38.460 0.025 0.000 1.267 135 Y HN 0.528 nan 8.280 nan 0.000 0.516 136 Q N 1.569 121.432 119.800 0.105 0.000 2.333 136 Q HA 0.412 4.750 4.340 -0.003 0.000 0.267 136 Q C -1.721 174.273 176.000 -0.010 0.000 1.012 136 Q CA -0.944 54.809 55.803 -0.083 0.000 0.824 136 Q CB 1.943 30.683 28.738 0.003 0.000 1.290 136 Q HN 0.481 nan 8.270 nan 0.000 0.449 137 Y N 0.571 120.659 120.300 -0.353 0.000 2.409 137 Y HA 0.491 5.040 4.550 -0.003 0.000 0.339 137 Y C -0.823 174.724 175.900 -0.589 0.000 1.033 137 Y CA -1.695 56.074 58.100 -0.552 0.000 1.094 137 Y CB 0.943 38.755 38.460 -1.081 0.000 1.210 137 Y HN 0.551 nan 8.280 nan 0.000 0.456 138 W N 0.368 121.628 121.300 -0.067 0.000 2.883 138 W HA 0.669 5.326 4.660 -0.004 0.000 0.335 138 W C -0.704 176.012 176.519 0.328 0.000 1.083 138 W CA -0.619 56.828 57.345 0.170 0.000 1.233 138 W CB 2.051 31.590 29.460 0.132 0.000 1.412 138 W HN 0.224 nan 8.180 nan 0.000 0.490 139 S N 1.792 117.945 115.700 0.755 0.000 2.456 139 S HA 0.642 5.110 4.470 -0.003 0.000 0.316 139 S C -0.907 174.121 174.600 0.714 0.000 1.089 139 S CA -0.689 57.950 58.200 0.731 0.000 1.101 139 S CB 1.106 64.673 63.200 0.611 0.000 0.995 139 S HN 0.214 nan 8.310 nan 0.000 0.468 140 V N 4.396 124.716 119.914 0.678 0.000 2.378 140 V HA 0.418 4.536 4.120 -0.003 0.000 0.288 140 V C 0.402 176.716 176.094 0.366 0.000 1.016 140 V CA -0.849 61.756 62.300 0.509 0.000 0.840 140 V CB 1.209 33.252 31.823 0.367 0.000 0.994 140 V HN 0.758 nan 8.190 nan 0.000 0.431 141 R N 3.442 124.022 120.500 0.133 0.000 2.489 141 R HA 0.219 4.557 4.340 -0.003 0.000 0.287 141 R C 1.233 177.527 176.300 -0.010 0.000 1.053 141 R CA -0.079 55.768 56.100 -0.422 0.000 1.036 141 R CB 0.553 30.612 30.300 -0.401 0.000 0.966 141 R HN 0.638 nan 8.270 nan 0.000 0.432 142 R N 1.841 122.288 120.500 -0.090 0.000 2.090 142 R HA -0.009 4.329 4.340 -0.003 0.000 0.228 142 R C -0.028 176.238 176.300 -0.057 0.000 1.110 142 R CA 0.849 56.948 56.100 -0.001 0.000 0.973 142 R CB 0.062 30.355 30.300 -0.012 0.000 0.869 142 R HN 0.527 nan 8.270 nan 0.000 0.440 143 N N 1.585 120.256 118.700 -0.048 0.000 2.589 143 N HA 0.087 4.825 4.740 -0.003 0.000 0.232 143 N C -0.992 174.562 175.510 0.075 0.000 1.015 143 N CA -0.123 52.903 53.050 -0.041 0.000 0.931 143 N CB 0.755 39.227 38.487 -0.025 0.000 1.150 143 N HN 0.088 nan 8.380 nan 0.000 0.512 144 H N 1.689 120.729 119.070 -0.050 0.000 2.790 144 H HA 0.277 4.831 4.556 -0.004 0.000 0.358 144 H C 1.027 176.381 175.328 0.042 0.000 1.103 144 H CA 0.230 56.262 56.048 -0.027 0.000 1.426 144 H CB 0.889 30.594 29.762 -0.094 0.000 1.424 144 H HN 0.524 nan 8.280 nan 0.000 0.599 145 R N -0.837 119.801 120.500 0.231 0.000 2.716 145 R HA 0.460 4.798 4.340 -0.003 0.000 0.271 145 R C -0.591 175.878 176.300 0.281 0.000 1.028 145 R CA -0.570 55.657 56.100 0.212 0.000 0.883 145 R CB 0.674 31.078 30.300 0.172 0.000 1.250 145 R HN 0.529 nan 8.270 nan 0.000 0.465 146 S N -0.699 115.162 115.700 0.267 0.000 2.666 146 S HA 0.312 4.780 4.470 -0.003 0.000 0.239 146 S C -0.291 174.483 174.600 0.291 0.000 1.031 146 S CA -0.348 58.062 58.200 0.350 0.000 1.015 146 S CB 0.487 63.868 63.200 0.302 0.000 0.981 146 S HN 0.474 nan 8.310 nan 0.000 0.547 147 S N -0.242 115.454 115.700 -0.006 0.000 2.595 147 S HA 0.953 5.421 4.470 -0.003 0.000 0.281 147 S C -0.039 174.101 174.600 -0.765 0.000 1.117 147 S CA -0.239 57.672 58.200 -0.482 0.000 0.873 147 S CB 1.813 64.881 63.200 -0.220 0.000 1.108 147 S HN 0.992 nan 8.310 nan 0.000 0.477 148 G N 0.666 108.824 108.800 -1.069 0.000 2.352 148 G HA2 0.411 4.369 3.960 -0.003 0.000 0.283 148 G HA3 0.411 4.369 3.960 -0.003 0.000 0.283 148 G C -1.540 173.127 174.900 -0.389 0.000 1.308 148 G CA -0.241 44.533 45.100 -0.544 0.000 0.892 148 G HN 0.826 nan 8.290 nan 0.000 0.504 149 S N -1.482 114.201 115.700 -0.029 0.000 2.521 149 S HA 0.711 5.179 4.470 -0.003 0.000 0.295 149 S C -0.956 173.774 174.600 0.216 0.000 1.098 149 S CA -0.482 57.786 58.200 0.113 0.000 0.999 149 S CB 1.723 64.959 63.200 0.061 0.000 1.034 149 S HN 1.248 nan 8.310 nan 0.000 0.483 150 V N 5.261 125.321 119.914 0.243 0.000 2.407 150 V HA 0.428 4.546 4.120 -0.003 0.000 0.291 150 V C -0.168 175.962 176.094 0.060 0.000 1.018 150 V CA -0.997 61.411 62.300 0.181 0.000 0.842 150 V CB 1.501 33.434 31.823 0.183 0.000 0.996 150 V HN 0.871 nan 8.190 nan 0.000 0.426 151 N N 3.472 122.179 118.700 0.011 0.000 2.555 151 N HA 0.047 4.785 4.740 -0.003 0.000 0.244 151 N C 1.472 176.875 175.510 -0.178 0.000 1.114 151 N CA 0.470 53.474 53.050 -0.077 0.000 0.963 151 N CB 1.441 39.877 38.487 -0.084 0.000 1.276 151 N HN 0.824 nan 8.380 nan 0.000 0.510 152 T N 0.505 114.899 114.554 -0.267 0.000 2.833 152 T HA -0.142 4.206 4.350 -0.003 0.000 0.269 152 T C 1.769 175.972 174.700 -0.829 0.000 1.054 152 T CA 1.127 62.841 62.100 -0.644 0.000 1.135 152 T CB -0.220 68.237 68.868 -0.685 0.000 0.869 152 T HN 0.334 nan 8.240 nan 0.000 0.466 153 A N 2.606 125.178 122.820 -0.412 0.000 1.940 153 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 153 A C 2.386 179.769 177.584 -0.335 0.000 1.176 153 A CA 1.685 53.561 52.037 -0.269 0.000 0.631 153 A CB -0.826 18.093 19.000 -0.135 0.000 0.814 153 A HN 0.530 nan 8.150 nan 0.000 0.446 154 N N -0.323 118.145 118.700 -0.386 0.000 2.120 154 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 154 N C 1.573 176.709 175.510 -0.624 0.000 1.024 154 N CA 1.559 54.343 53.050 -0.443 0.000 0.852 154 N CB -0.600 37.613 38.487 -0.456 0.000 1.003 154 N HN 0.662 nan 8.380 nan 0.000 0.424 155 H N -0.465 118.179 119.070 -0.710 0.000 2.307 155 H HA -0.006 4.550 4.556 -0.001 0.000 0.303 155 H C 1.712 176.313 175.328 -1.211 0.000 1.073 155 H CA 0.938 56.362 56.048 -1.040 0.000 1.338 155 H CB -0.370 28.632 29.762 -1.267 0.000 1.389 155 H HN 0.180 nan 8.280 nan 0.000 0.503 156 F N 1.659 121.125 119.950 -0.807 0.000 2.171 156 F HA -0.121 4.405 4.527 -0.003 0.000 0.300 156 F C 2.227 177.849 175.800 -0.297 0.000 1.090 156 F CA 0.457 58.103 58.000 -0.589 0.000 1.293 156 F CB -0.783 37.988 39.000 -0.381 0.000 1.013 156 F HN 0.110 nan 8.300 nan 0.000 0.486 157 N N 0.421 119.057 118.700 -0.106 0.000 2.142 157 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 157 N C 2.119 177.587 175.510 -0.070 0.000 1.023 157 N CA 1.409 54.415 53.050 -0.073 0.000 0.852 157 N CB -0.767 37.661 38.487 -0.097 0.000 0.998 157 N HN 0.238 nan 8.380 nan 0.000 0.424 158 A N 0.837 123.573 122.820 -0.140 0.000 1.902 158 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 158 A C 1.878 179.520 177.584 0.097 0.000 1.181 158 A CA 1.151 53.154 52.037 -0.055 0.000 0.623 158 A CB -0.935 18.005 19.000 -0.101 0.000 0.818 158 A HN 0.312 nan 8.150 nan 0.000 0.443 159 W N -0.317 120.951 121.300 -0.053 0.000 2.335 159 W HA -0.111 4.548 4.660 -0.002 0.000 0.311 159 W C 2.850 179.285 176.519 -0.141 0.000 1.213 159 W CA 0.849 58.120 57.345 -0.122 0.000 1.274 159 W CB -1.413 27.984 29.460 -0.106 0.000 1.148 159 W HN 0.436 nan 8.180 nan 0.000 0.498 160 A N 0.133 123.040 122.820 0.144 0.000 1.902 160 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 160 A C 1.978 179.573 177.584 0.017 0.000 1.181 160 A CA 1.905 53.976 52.037 0.057 0.000 0.623 160 A CB -0.951 18.075 19.000 0.043 0.000 0.818 160 A HN 0.431 nan 8.150 nan 0.000 0.443 161 Q N -0.901 118.908 119.800 0.014 0.000 2.181 161 Q HA -0.182 4.156 4.340 -0.003 0.000 0.205 161 Q C 1.690 177.683 176.000 -0.013 0.000 0.980 161 Q CA 1.372 57.172 55.803 -0.004 0.000 0.862 161 Q CB -0.104 28.629 28.738 -0.009 0.000 0.905 161 Q HN 0.597 nan 8.270 nan 0.000 0.429 162 Q N -1.245 118.546 119.800 -0.014 0.000 2.403 162 Q HA 0.084 4.422 4.340 -0.003 0.000 0.203 162 Q C 0.951 176.906 176.000 -0.075 0.000 0.932 162 Q CA 0.865 56.642 55.803 -0.043 0.000 0.945 162 Q CB 1.157 29.868 28.738 -0.046 0.000 1.045 162 Q HN 0.548 nan 8.270 nan 0.000 0.511 163 G N 0.739 109.498 108.800 -0.069 0.000 2.144 163 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 163 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 163 G C -0.034 174.787 174.900 -0.131 0.000 0.988 163 G CA -0.226 44.826 45.100 -0.080 0.000 0.659 163 G HN 0.294 nan 8.290 nan 0.000 0.522 164 L N 2.901 124.002 121.223 -0.203 0.000 2.314 164 L HA 0.444 4.782 4.340 -0.003 0.000 0.275 164 L C 1.025 177.826 176.870 -0.115 0.000 1.068 164 L CA -0.052 54.517 54.840 -0.452 0.000 0.894 164 L CB 0.637 42.053 42.059 -1.072 0.000 1.275 164 L HN 0.357 nan 8.230 nan 0.000 0.432 165 T N 0.403 115.012 114.554 0.093 0.000 2.909 165 T HA 0.687 5.035 4.350 -0.003 0.000 0.286 165 T C -0.168 174.679 174.700 0.245 0.000 1.002 165 T CA -0.691 61.496 62.100 0.146 0.000 1.074 165 T CB 1.841 70.755 68.868 0.076 0.000 0.984 165 T HN 0.235 nan 8.240 nan 0.000 0.495 166 L N 1.651 122.952 121.223 0.130 0.000 2.330 166 L HA 0.696 5.034 4.340 -0.003 0.000 0.271 166 L C 1.154 178.015 176.870 -0.016 0.000 1.013 166 L CA -0.986 53.876 54.840 0.037 0.000 0.816 166 L CB 1.813 43.800 42.059 -0.121 0.000 1.287 166 L HN 1.004 nan 8.230 nan 0.000 0.435 167 G N 0.283 109.063 108.800 -0.033 0.000 3.022 167 G HA2 0.254 4.212 3.960 -0.003 0.000 0.157 167 G HA3 0.254 4.212 3.960 -0.003 0.000 0.157 167 G C -0.454 174.409 174.900 -0.062 0.000 1.468 167 G CA -0.235 44.843 45.100 -0.035 0.000 1.058 167 G HN 0.447 nan 8.290 nan 0.000 0.581 168 T N 2.594 117.115 114.554 -0.054 0.000 2.814 168 T HA 0.347 4.695 4.350 -0.003 0.000 0.297 168 T C 0.471 175.132 174.700 -0.065 0.000 0.956 168 T CA -0.218 61.847 62.100 -0.058 0.000 1.123 168 T CB 0.719 69.558 68.868 -0.048 0.000 0.902 168 T HN 0.090 nan 8.240 nan 0.000 0.528 169 M N 3.562 123.121 119.600 -0.069 0.000 2.228 169 M HA 0.212 4.690 4.480 -0.003 0.000 0.351 169 M C 0.750 177.018 176.300 -0.052 0.000 1.233 169 M CA -0.037 55.230 55.300 -0.056 0.000 1.129 169 M CB 0.258 32.830 32.600 -0.046 0.000 1.604 169 M HN 0.688 nan 8.290 nan 0.000 0.457 170 D N 1.506 121.865 120.400 -0.068 0.000 2.415 170 D HA 0.229 4.867 4.640 -0.003 0.000 0.265 170 D C -0.782 175.467 176.300 -0.085 0.000 1.206 170 D CA -0.222 53.712 54.000 -0.110 0.000 1.113 170 D CB 0.676 41.364 40.800 -0.188 0.000 1.192 170 D HN 0.478 nan 8.370 nan 0.000 0.586 171 Y N 0.465 120.685 120.300 -0.134 0.000 2.330 171 Y HA 0.348 4.896 4.550 -0.003 0.000 0.341 171 Y C -0.182 175.719 175.900 0.002 0.000 1.278 171 Y CA -0.522 57.483 58.100 -0.159 0.000 1.453 171 Y CB 0.252 38.528 38.460 -0.305 0.000 1.342 171 Y HN 0.141 nan 8.280 nan 0.000 0.590 172 Q N 3.959 123.989 119.800 0.382 0.000 2.374 172 Q HA 0.536 4.874 4.340 -0.003 0.000 0.250 172 Q C -1.776 174.540 176.000 0.526 0.000 0.918 172 Q CA -0.541 55.489 55.803 0.377 0.000 0.778 172 Q CB 1.179 30.155 28.738 0.398 0.000 1.328 172 Q HN 0.898 nan 8.270 nan 0.000 0.445 173 I N -0.501 120.330 120.570 0.435 0.000 3.042 173 I HA 0.696 4.864 4.170 -0.003 0.000 0.310 173 I C -0.827 175.474 176.117 0.307 0.000 1.117 173 I CA -1.350 60.171 61.300 0.369 0.000 1.003 173 I CB 2.140 40.315 38.000 0.291 0.000 1.228 173 I HN 0.157 nan 8.210 nan 0.000 0.443 174 V N 3.352 123.420 119.914 0.256 0.000 2.408 174 V HA 0.680 4.798 4.120 -0.003 0.000 0.267 174 V C 0.533 176.751 176.094 0.206 0.000 1.047 174 V CA -0.052 62.375 62.300 0.211 0.000 0.937 174 V CB 0.509 32.469 31.823 0.228 0.000 0.999 174 V HN 0.877 nan 8.190 nan 0.000 0.472 175 A N 5.014 127.937 122.820 0.171 0.000 2.386 175 A HA 0.850 5.168 4.320 -0.003 0.000 0.311 175 A C -0.836 176.848 177.584 0.167 0.000 1.068 175 A CA -0.586 51.531 52.037 0.132 0.000 0.743 175 A CB 1.866 20.895 19.000 0.048 0.000 1.258 175 A HN 0.562 nan 8.150 nan 0.000 0.429 176 V N 1.971 122.025 119.914 0.234 0.000 2.394 176 V HA 0.414 4.532 4.120 -0.003 0.000 0.282 176 V C 0.172 176.256 176.094 -0.017 0.000 1.031 176 V CA -0.262 62.149 62.300 0.185 0.000 0.881 176 V CB 1.147 33.182 31.823 0.353 0.000 0.982 176 V HN 0.971 nan 8.190 nan 0.000 0.451 177 E N 3.126 123.229 120.200 -0.163 0.000 2.212 177 E HA 0.730 5.078 4.350 -0.003 0.000 0.268 177 E C -0.251 175.881 176.600 -0.780 0.000 0.902 177 E CA -0.515 55.599 56.400 -0.477 0.000 0.779 177 E CB 2.053 31.644 29.700 -0.182 0.000 1.172 177 E HN 0.805 nan 8.360 nan 0.000 0.409 178 G N 2.206 110.183 108.800 -1.371 0.000 2.563 178 G HA2 0.416 4.374 3.960 -0.003 0.000 0.302 178 G HA3 0.416 4.374 3.960 -0.003 0.000 0.302 178 G C -2.152 172.492 174.900 -0.426 0.000 1.301 178 G CA -0.557 44.028 45.100 -0.858 0.000 0.965 178 G HN 0.466 nan 8.290 nan 0.000 0.480 179 Y N 1.279 121.460 120.300 -0.198 0.000 2.445 179 Y HA 0.457 5.005 4.550 -0.003 0.000 0.332 179 Y C -0.255 175.757 175.900 0.186 0.000 1.037 179 Y CA -1.565 56.527 58.100 -0.012 0.000 1.296 179 Y CB 0.359 38.830 38.460 0.019 0.000 1.099 179 Y HN 0.626 nan 8.280 nan 0.000 0.496 180 F N 2.725 122.494 119.950 -0.302 0.000 2.773 180 F HA -0.256 4.269 4.527 -0.004 0.000 0.251 180 F C 0.306 176.123 175.800 0.029 0.000 1.020 180 F CA 1.339 59.211 58.000 -0.212 0.000 0.924 180 F CB -1.432 37.296 39.000 -0.453 0.000 0.919 180 F HN 0.478 nan 8.300 nan 0.000 0.846 181 S N -2.024 113.843 115.700 0.278 0.000 2.819 181 S HA 0.935 5.403 4.470 -0.003 0.000 0.299 181 S C -0.351 174.474 174.600 0.374 0.000 1.192 181 S CA -0.447 57.957 58.200 0.339 0.000 0.847 181 S CB 2.621 66.063 63.200 0.403 0.000 1.224 181 S HN 0.183 nan 8.310 nan 0.000 0.537 182 S N -1.348 114.417 115.700 0.109 0.000 2.632 182 S HA 1.023 5.491 4.470 -0.003 0.000 0.289 182 S C -0.105 173.869 174.600 -1.043 0.000 1.115 182 S CA -0.176 57.783 58.200 -0.402 0.000 0.889 182 S CB 1.453 64.520 63.200 -0.222 0.000 1.116 182 S HN 1.688 nan 8.310 nan 0.000 0.486 183 G N 0.648 108.438 108.800 -1.683 0.000 2.324 183 G HA2 0.499 4.457 3.960 -0.003 0.000 0.293 183 G HA3 0.499 4.457 3.960 -0.003 0.000 0.293 183 G C -1.532 172.545 174.900 -1.373 0.000 1.297 183 G CA -0.089 44.022 45.100 -1.649 0.000 0.853 183 G HN 1.289 nan 8.290 nan 0.000 0.535 184 S N -1.463 113.785 115.700 -0.754 0.000 2.556 184 S HA 1.008 5.476 4.470 -0.003 0.000 0.271 184 S C -0.479 174.197 174.600 0.126 0.000 1.135 184 S CA 0.159 58.253 58.200 -0.177 0.000 0.858 184 S CB 1.856 64.979 63.200 -0.128 0.000 1.114 184 S HN 2.568 nan 8.310 nan 0.000 0.468 185 A N 0.670 123.663 122.820 0.288 0.000 2.574 185 A HA 0.881 5.199 4.320 -0.003 0.000 0.297 185 A C -0.788 176.841 177.584 0.075 0.000 1.062 185 A CA -0.585 51.620 52.037 0.280 0.000 0.686 185 A CB 1.639 20.945 19.000 0.509 0.000 1.285 185 A HN 1.493 nan 8.150 nan 0.000 0.403 186 S N 1.750 117.439 115.700 -0.018 0.000 2.736 186 S HA 0.667 5.135 4.470 -0.003 0.000 0.285 186 S C -1.260 173.212 174.600 -0.214 0.000 1.163 186 S CA -0.484 57.618 58.200 -0.162 0.000 1.025 186 S CB 0.164 63.306 63.200 -0.096 0.000 1.030 186 S HN 0.593 nan 8.310 nan 0.000 0.486 187 I N 3.679 123.961 120.570 -0.479 0.000 2.582 187 I HA 0.422 4.590 4.170 -0.003 0.000 0.292 187 I C -0.194 175.723 176.117 -0.333 0.000 1.066 187 I CA -0.484 60.585 61.300 -0.384 0.000 1.053 187 I CB 2.118 39.808 38.000 -0.516 0.000 1.241 187 I HN 0.494 nan 8.210 nan 0.000 0.421 188 T N 4.957 119.449 114.554 -0.103 0.000 2.786 188 T HA 0.548 4.896 4.350 -0.003 0.000 0.283 188 T C -0.027 174.699 174.700 0.044 0.000 0.992 188 T CA -0.393 61.675 62.100 -0.053 0.000 0.954 188 T CB 1.886 70.731 68.868 -0.039 0.000 0.934 188 T HN 0.221 nan 8.240 nan 0.000 0.440 189 V N 3.540 123.458 119.914 0.006 0.000 2.617 189 V HA 0.853 4.971 4.120 -0.003 0.000 0.298 189 V C 0.316 176.434 176.094 0.040 0.000 1.048 189 V CA -0.482 61.866 62.300 0.079 0.000 0.964 189 V CB 1.626 33.455 31.823 0.010 0.000 1.004 189 V HN 1.118 nan 8.190 nan 0.000 0.466 190 S N 0.000 115.874 115.700 0.290 0.000 2.498 190 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 190 S CA 0.000 58.466 58.200 0.443 0.000 1.107 190 S CB 0.000 63.375 63.200 0.292 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517