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 2jic_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 0.000 174.683 174.700 -0.029 0.000 1.109 2 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 2 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 3 I N -0.407 120.169 120.570 0.010 0.000 3.067 3 I HA 0.802 4.973 4.170 0.002 0.000 0.312 3 I C -0.502 175.716 176.117 0.169 0.000 1.073 3 I CA -1.262 60.078 61.300 0.066 0.000 1.016 3 I CB 1.561 39.586 38.000 0.042 0.000 1.227 3 I HN 0.261 nan 8.210 nan 0.000 0.456 4 Q N 1.275 121.171 119.800 0.159 0.000 2.199 4 Q HA 0.504 4.845 4.340 0.002 0.000 0.232 4 Q C -2.432 173.669 176.000 0.168 0.000 0.969 4 Q CA -1.724 54.180 55.803 0.168 0.000 0.925 4 Q CB 0.385 29.155 28.738 0.053 0.000 1.198 4 Q HN 0.438 nan 8.270 nan 0.000 0.494 5 P HA 0.190 nan 4.420 nan 0.000 0.265 5 P C -0.354 176.869 177.300 -0.129 0.000 1.187 5 P CA 0.652 63.497 63.100 -0.425 0.000 0.766 5 P CB 0.372 31.722 31.700 -0.583 0.000 0.820 6 G N 0.630 109.380 108.800 -0.083 0.000 2.343 6 G HA2 0.458 4.419 3.960 0.002 0.000 0.289 6 G HA3 0.458 4.419 3.960 0.002 0.000 0.289 6 G C -1.298 173.548 174.900 -0.091 0.000 1.295 6 G CA -0.200 44.878 45.100 -0.037 0.000 0.869 6 G HN 0.654 nan 8.290 nan 0.000 0.522 7 T N -2.653 111.759 114.554 -0.237 0.000 2.901 7 T HA 1.019 5.370 4.350 0.002 0.000 0.293 7 T C 0.368 174.531 174.700 -0.895 0.000 1.084 7 T CA 0.438 62.135 62.100 -0.673 0.000 1.008 7 T CB 1.990 70.598 68.868 -0.434 0.000 1.170 7 T HN 2.560 nan 8.240 nan 0.000 0.509 8 G N -0.005 107.781 108.800 -1.689 0.000 2.356 8 G HA2 0.479 4.440 3.960 0.002 0.000 0.281 8 G HA3 0.479 4.440 3.960 0.002 0.000 0.281 8 G C -2.452 171.607 174.900 -1.403 0.000 1.246 8 G CA -0.915 43.479 45.100 -1.177 0.000 0.889 8 G HN 0.746 nan 8.290 nan 0.000 0.486 9 Y N -0.035 120.172 120.300 -0.156 0.000 2.442 9 Y HA 0.714 5.265 4.550 0.002 0.000 0.344 9 Y C -0.042 176.019 175.900 0.269 0.000 0.976 9 Y CA -0.877 57.272 58.100 0.081 0.000 1.040 9 Y CB 2.767 41.277 38.460 0.083 0.000 1.228 9 Y HN 0.636 nan 8.280 nan 0.000 0.451 10 N N 2.360 121.311 118.700 0.419 0.000 2.454 10 N HA 0.298 5.039 4.740 0.002 0.000 0.291 10 N C -1.205 174.461 175.510 0.260 0.000 1.079 10 N CA -0.449 52.776 53.050 0.292 0.000 0.893 10 N CB 0.659 39.262 38.487 0.193 0.000 1.512 10 N HN 0.619 nan 8.380 nan 0.000 0.497 11 N N 2.942 121.759 118.700 0.195 0.000 2.721 11 N HA -0.192 4.549 4.740 0.002 0.000 0.249 11 N C 0.668 176.289 175.510 0.184 0.000 1.072 11 N CA 1.690 54.850 53.050 0.182 0.000 0.710 11 N CB -1.269 37.332 38.487 0.190 0.000 0.993 11 N HN 1.101 nan 8.380 nan 0.000 0.547 12 G N -2.331 106.529 108.800 0.099 0.000 2.176 12 G HA2 -0.337 3.624 3.960 0.002 0.000 0.253 12 G HA3 -0.337 3.624 3.960 0.002 0.000 0.253 12 G C -0.325 174.386 174.900 -0.315 0.000 0.979 12 G CA 0.499 45.538 45.100 -0.101 0.000 0.641 12 G HN 0.465 nan 8.290 nan 0.000 0.530 13 Y N -0.818 119.560 120.300 0.129 0.000 2.446 13 Y HA 0.659 5.210 4.550 0.002 0.000 0.345 13 Y C 0.232 176.238 175.900 0.177 0.000 0.984 13 Y CA -1.482 56.648 58.100 0.050 0.000 1.058 13 Y CB 1.298 39.711 38.460 -0.078 0.000 1.220 13 Y HN 0.179 nan 8.280 nan 0.000 0.455 14 F N 4.349 124.369 119.950 0.117 0.000 2.410 14 F HA 0.434 4.962 4.527 0.001 0.000 0.334 14 F C -0.847 174.878 175.800 -0.126 0.000 1.134 14 F CA -0.752 57.146 58.000 -0.170 0.000 1.227 14 F CB 0.314 39.226 39.000 -0.146 0.000 1.194 14 F HN 0.401 nan 8.300 nan 0.000 0.571 15 Y N 1.618 121.151 120.300 -1.278 0.000 2.562 15 Y HA 0.659 5.209 4.550 0.001 0.000 0.345 15 Y C -1.380 173.727 175.900 -1.323 0.000 1.045 15 Y CA -1.573 55.965 58.100 -0.937 0.000 1.028 15 Y CB 1.259 39.459 38.460 -0.433 0.000 1.297 15 Y HN 0.602 nan 8.280 nan 0.000 0.463 16 S N 2.676 117.997 115.700 -0.632 0.000 2.619 16 S HA 0.574 5.045 4.470 0.002 0.000 0.280 16 S C -2.531 171.927 174.600 -0.238 0.000 1.150 16 S CA -0.443 57.457 58.200 -0.501 0.000 0.978 16 S CB 0.829 63.700 63.200 -0.549 0.000 1.041 16 S HN 0.831 nan 8.310 nan 0.000 0.485 17 Y N 4.865 124.975 120.300 -0.316 0.000 2.329 17 Y HA 0.684 5.235 4.550 0.001 0.000 0.328 17 Y C -1.679 174.189 175.900 -0.054 0.000 0.992 17 Y CA -1.528 56.346 58.100 -0.376 0.000 1.151 17 Y CB 0.952 38.949 38.460 -0.772 0.000 1.150 17 Y HN 0.841 nan 8.280 nan 0.000 0.450 18 W N 8.720 129.824 121.300 -0.328 0.000 2.915 18 W HA 0.619 5.280 4.660 0.001 0.000 0.337 18 W C -1.799 174.572 176.519 -0.247 0.000 1.102 18 W CA -0.555 56.594 57.345 -0.327 0.000 1.224 18 W CB 1.431 30.843 29.460 -0.079 0.000 1.416 18 W HN 0.712 nan 8.180 nan 0.000 0.503 19 N N 1.454 119.343 118.700 -1.352 0.000 2.610 19 N HA 0.284 5.025 4.740 0.002 0.000 0.264 19 N C -0.477 174.086 175.510 -1.578 0.000 1.348 19 N CA -0.569 51.761 53.050 -1.200 0.000 0.819 19 N CB 1.444 39.610 38.487 -0.535 0.000 1.521 19 N HN 0.357 nan 8.380 nan 0.000 0.497 20 D N -1.681 118.138 120.400 -0.968 0.000 2.328 20 D HA 0.217 4.858 4.640 0.002 0.000 0.226 20 D C 1.117 177.223 176.300 -0.323 0.000 1.066 20 D CA 0.479 54.169 54.000 -0.516 0.000 0.861 20 D CB -0.490 40.254 40.800 -0.094 0.000 0.912 20 D HN 1.046 nan 8.370 nan 0.000 0.521 21 G N -0.497 108.088 108.800 -0.358 0.000 2.232 21 G HA2 -0.233 3.728 3.960 0.002 0.000 0.226 21 G HA3 -0.233 3.728 3.960 0.002 0.000 0.226 21 G C 0.103 174.838 174.900 -0.275 0.000 0.996 21 G CA -0.266 44.660 45.100 -0.290 0.000 0.626 21 G HN 0.503 nan 8.290 nan 0.000 0.509 22 H N 1.361 120.321 119.070 -0.182 0.000 2.652 22 H HA 0.497 5.054 4.556 0.002 0.000 0.349 22 H C 1.181 176.422 175.328 -0.145 0.000 1.099 22 H CA 0.893 56.847 56.048 -0.155 0.000 1.417 22 H CB 1.178 30.798 29.762 -0.237 0.000 1.457 22 H HN 0.411 nan 8.280 nan 0.000 0.568 23 G N 0.016 108.833 108.800 0.028 0.000 2.509 23 G HA2 0.390 4.351 3.960 0.002 0.000 0.269 23 G HA3 0.390 4.351 3.960 0.002 0.000 0.269 23 G C 0.634 175.533 174.900 -0.002 0.000 1.416 23 G CA -0.154 44.943 45.100 -0.006 0.000 1.052 23 G HN 0.807 nan 8.290 nan 0.000 0.542 24 G N -3.037 105.762 108.800 -0.001 0.000 2.175 24 G HA2 -0.106 3.854 3.960 0.002 0.000 0.244 24 G HA3 -0.106 3.854 3.960 0.002 0.000 0.244 24 G C 0.010 174.919 174.900 0.014 0.000 0.982 24 G CA 0.344 45.452 45.100 0.014 0.000 0.641 24 G HN 1.318 nan 8.290 nan 0.000 0.527 25 V N 0.995 120.884 119.914 -0.043 0.000 2.495 25 V HA 0.750 4.871 4.120 0.002 0.000 0.298 25 V C 0.081 176.120 176.094 -0.092 0.000 1.031 25 V CA -0.209 62.008 62.300 -0.139 0.000 0.871 25 V CB 1.937 33.546 31.823 -0.356 0.000 0.988 25 V HN 0.250 nan 8.190 nan 0.000 0.432 26 T N 4.699 119.186 114.554 -0.111 0.000 2.833 26 T HA 0.426 4.777 4.350 0.002 0.000 0.297 26 T C -1.124 173.470 174.700 -0.177 0.000 1.015 26 T CA -0.253 61.784 62.100 -0.105 0.000 0.963 26 T CB 0.530 69.359 68.868 -0.064 0.000 0.955 26 T HN 0.569 nan 8.240 nan 0.000 0.449 27 Y N 2.803 122.837 120.300 -0.443 0.000 2.331 27 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 27 Y C -0.325 175.378 175.900 -0.328 0.000 0.992 27 Y CA -0.378 57.400 58.100 -0.537 0.000 1.121 27 Y CB 1.235 38.930 38.460 -1.276 0.000 1.184 27 Y HN 0.518 nan 8.280 nan 0.000 0.469 28 T N 6.062 120.134 114.554 -0.803 0.000 2.881 28 T HA 0.297 4.647 4.350 0.002 0.000 0.290 28 T C -1.048 173.299 174.700 -0.589 0.000 1.000 28 T CA -0.993 60.796 62.100 -0.519 0.000 0.978 28 T CB 0.702 69.402 68.868 -0.280 0.000 0.997 28 T HN 0.515 nan 8.240 nan 0.000 0.443 29 N N 1.505 119.978 118.700 -0.377 0.000 2.479 29 N HA 0.599 5.340 4.740 0.002 0.000 0.285 29 N C 0.300 175.726 175.510 -0.140 0.000 1.075 29 N CA -0.055 52.850 53.050 -0.241 0.000 0.967 29 N CB 1.840 40.189 38.487 -0.231 0.000 1.137 29 N HN 0.846 nan 8.380 nan 0.000 0.472 30 G N 1.305 110.055 108.800 -0.083 0.000 3.075 30 G HA2 0.562 4.523 3.960 0.002 0.000 0.253 30 G HA3 0.562 4.523 3.960 0.002 0.000 0.253 30 G C -2.778 172.114 174.900 -0.013 0.000 1.353 30 G CA -1.260 43.806 45.100 -0.056 0.000 1.051 30 G HN 0.272 nan 8.290 nan 0.000 0.553 31 P HA 0.258 nan 4.420 nan 0.000 0.269 31 P C 1.058 178.387 177.300 0.048 0.000 1.215 31 P CA 1.310 64.428 63.100 0.029 0.000 0.780 31 P CB 0.694 32.406 31.700 0.020 0.000 0.898 32 G N 2.358 111.221 108.800 0.105 0.000 2.651 32 G HA2 -0.270 3.691 3.960 0.002 0.000 0.315 32 G HA3 -0.270 3.691 3.960 0.002 0.000 0.315 32 G C 0.971 175.922 174.900 0.086 0.000 1.258 32 G CA 0.275 45.479 45.100 0.172 0.000 1.002 32 G HN 0.785 nan 8.290 nan 0.000 0.551 33 G N 0.183 108.861 108.800 -0.203 0.000 3.448 33 G HA2 0.425 4.385 3.960 0.002 0.000 0.261 33 G HA3 0.425 4.385 3.960 0.002 0.000 0.261 33 G C 0.573 175.347 174.900 -0.211 0.000 1.173 33 G CA 1.046 45.760 45.100 -0.644 0.000 0.835 33 G HN 0.664 nan 8.290 nan 0.000 0.534 34 Q N 0.546 120.296 119.800 -0.082 0.000 2.230 34 Q HA 0.560 4.901 4.340 0.002 0.000 0.248 34 Q C -1.139 174.876 176.000 0.025 0.000 0.915 34 Q CA -0.574 55.190 55.803 -0.065 0.000 0.900 34 Q CB 1.334 30.022 28.738 -0.084 0.000 1.229 34 Q HN 0.260 nan 8.270 nan 0.000 0.439 35 F N -0.756 119.111 119.950 -0.139 0.000 2.654 35 F HA 0.652 5.179 4.527 0.001 0.000 0.308 35 F C -1.460 174.210 175.800 -0.217 0.000 1.108 35 F CA -0.901 56.946 58.000 -0.255 0.000 0.957 35 F CB 1.207 40.056 39.000 -0.252 0.000 1.309 35 F HN 0.406 nan 8.300 nan 0.000 0.446 36 S N 1.704 117.285 115.700 -0.197 0.000 2.569 36 S HA 0.865 5.336 4.470 0.002 0.000 0.280 36 S C -1.904 172.643 174.600 -0.089 0.000 1.111 36 S CA -0.754 57.353 58.200 -0.155 0.000 0.887 36 S CB 1.647 64.762 63.200 -0.141 0.000 1.095 36 S HN 1.658 nan 8.310 nan 0.000 0.476 37 V N 1.802 121.771 119.914 0.091 0.000 2.733 37 V HA 0.645 4.766 4.120 0.002 0.000 0.306 37 V C -1.484 174.788 176.094 0.298 0.000 1.084 37 V CA -0.601 61.793 62.300 0.157 0.000 0.905 37 V CB 1.659 33.659 31.823 0.295 0.000 1.010 37 V HN 1.115 nan 8.190 nan 0.000 0.424 38 N N 5.850 124.667 118.700 0.194 0.000 2.346 38 N HA 0.671 5.412 4.740 0.002 0.000 0.289 38 N C -1.513 174.134 175.510 0.229 0.000 1.027 38 N CA -0.723 52.425 53.050 0.164 0.000 0.864 38 N CB 1.529 40.025 38.487 0.014 0.000 1.370 38 N HN 0.775 nan 8.380 nan 0.000 0.481 39 W N 2.241 123.499 121.300 -0.071 0.000 2.915 39 W HA 0.661 5.322 4.660 0.001 0.000 0.337 39 W C -1.767 174.733 176.519 -0.032 0.000 1.102 39 W CA -0.837 56.453 57.345 -0.091 0.000 1.224 39 W CB 1.112 30.503 29.460 -0.114 0.000 1.416 39 W HN 0.106 nan 8.180 nan 0.000 0.503 40 S N 2.890 118.647 115.700 0.095 0.000 2.756 40 S HA 0.262 4.733 4.470 0.002 0.000 0.303 40 S C -0.616 174.018 174.600 0.057 0.000 1.135 40 S CA -0.987 57.215 58.200 0.003 0.000 1.066 40 S CB 0.473 63.658 63.200 -0.024 0.000 1.008 40 S HN 0.728 nan 8.310 nan 0.000 0.482 41 N N 1.535 120.276 118.700 0.069 0.000 2.688 41 N HA -0.191 4.550 4.740 0.002 0.000 0.258 41 N C 0.229 175.751 175.510 0.019 0.000 1.016 41 N CA 0.652 53.735 53.050 0.056 0.000 0.747 41 N CB -0.926 37.577 38.487 0.027 0.000 0.895 41 N HN 0.724 nan 8.380 nan 0.000 0.543 42 S N -1.181 114.568 115.700 0.081 0.000 2.652 42 S HA 0.743 5.214 4.470 0.002 0.000 0.267 42 S C 1.175 175.479 174.600 -0.492 0.000 1.201 42 S CA -0.212 57.962 58.200 -0.044 0.000 0.996 42 S CB 1.631 64.936 63.200 0.174 0.000 1.054 42 S HN 0.381 nan 8.310 nan 0.000 0.561 43 G N 0.181 108.613 108.800 -0.614 0.000 3.271 43 G HA2 0.350 4.311 3.960 0.002 0.000 0.174 43 G HA3 0.350 4.311 3.960 0.002 0.000 0.174 43 G C -0.603 173.793 174.900 -0.842 0.000 1.385 43 G CA -0.617 43.624 45.100 -1.432 0.000 0.979 43 G HN 0.747 nan 8.290 nan 0.000 0.610 44 N N -0.263 118.193 118.700 -0.407 0.000 2.438 44 N HA 0.559 5.300 4.740 0.002 0.000 0.282 44 N C -1.133 174.430 175.510 0.088 0.000 1.037 44 N CA -0.765 52.289 53.050 0.007 0.000 0.942 44 N CB 0.821 39.565 38.487 0.429 0.000 1.136 44 N HN 0.366 nan 8.380 nan 0.000 0.481 45 F N 1.025 121.005 119.950 0.050 0.000 2.668 45 F HA 0.768 5.296 4.527 0.002 0.000 0.309 45 F C -1.827 174.086 175.800 0.188 0.000 1.117 45 F CA -0.987 57.059 58.000 0.076 0.000 0.951 45 F CB 0.906 39.878 39.000 -0.046 0.000 1.323 45 F HN 0.064 nan 8.300 nan 0.000 0.451 46 V N 1.571 121.766 119.914 0.468 0.000 2.711 46 V HA 0.880 5.001 4.120 0.002 0.000 0.304 46 V C -0.336 175.956 176.094 0.330 0.000 1.097 46 V CA -0.282 62.155 62.300 0.227 0.000 0.906 46 V CB 1.452 33.325 31.823 0.084 0.000 1.015 46 V HN 1.344 nan 8.190 nan 0.000 0.427 47 G N 1.740 110.681 108.800 0.235 0.000 2.706 47 G HA2 0.881 4.842 3.960 0.002 0.000 0.297 47 G HA3 0.881 4.842 3.960 0.002 0.000 0.297 47 G C -0.541 174.248 174.900 -0.185 0.000 1.403 47 G CA -0.007 45.095 45.100 0.004 0.000 0.954 47 G HN 1.284 nan 8.290 nan 0.000 0.500 48 G N -0.194 108.332 108.800 -0.457 0.000 2.342 48 G HA2 0.561 4.522 3.960 0.002 0.000 0.297 48 G HA3 0.561 4.522 3.960 0.002 0.000 0.297 48 G C -1.704 172.880 174.900 -0.526 0.000 1.313 48 G CA -0.854 43.680 45.100 -0.944 0.000 0.830 48 G HN 0.609 nan 8.290 nan 0.000 0.506 49 K N -0.797 119.379 120.400 -0.373 0.000 2.267 49 K HA 0.801 5.122 4.320 0.002 0.000 0.246 49 K C 0.249 176.820 176.600 -0.050 0.000 0.954 49 K CA -0.054 56.176 56.287 -0.094 0.000 0.824 49 K CB 2.273 34.766 32.500 -0.011 0.000 1.167 49 K HN 1.147 nan 8.250 nan 0.000 0.431 50 G N 0.782 109.532 108.800 -0.085 0.000 2.649 50 G HA2 0.190 4.151 3.960 0.002 0.000 0.078 50 G HA3 0.190 4.151 3.960 0.002 0.000 0.078 50 G C -1.756 172.894 174.900 -0.417 0.000 1.110 50 G CA -0.635 44.243 45.100 -0.370 0.000 1.269 50 G HN 0.484 nan 8.290 nan 0.000 0.581 51 W N 0.053 121.597 121.300 0.407 0.000 3.033 51 W HA 0.715 5.376 4.660 0.001 0.000 0.336 51 W C -0.894 175.671 176.519 0.078 0.000 1.173 51 W CA -0.477 57.042 57.345 0.290 0.000 1.185 51 W CB 2.179 31.770 29.460 0.218 0.000 1.425 51 W HN 0.538 nan 8.180 nan 0.000 0.536 52 Q N 3.140 123.061 119.800 0.202 0.000 2.350 52 Q HA 0.359 4.700 4.340 0.002 0.000 0.255 52 Q C -2.484 173.554 176.000 0.064 0.000 0.951 52 Q CA -1.206 54.525 55.803 -0.120 0.000 0.751 52 Q CB 1.818 30.169 28.738 -0.645 0.000 1.296 52 Q HN 0.117 nan 8.270 nan 0.000 0.453 53 P HA 0.582 nan 4.420 nan 0.000 0.283 53 P C -0.125 177.249 177.300 0.123 0.000 1.278 53 P CA -0.435 62.687 63.100 0.035 0.000 0.834 53 P CB 1.304 33.003 31.700 -0.001 0.000 1.150 54 G N -0.348 108.528 108.800 0.127 0.000 2.543 54 G HA2 0.580 4.541 3.960 0.002 0.000 0.290 54 G HA3 0.580 4.541 3.960 0.002 0.000 0.290 54 G C -0.388 174.542 174.900 0.050 0.000 1.310 54 G CA -0.234 44.955 45.100 0.148 0.000 1.025 54 G HN 0.805 nan 8.290 nan 0.000 0.502 55 T N -3.379 111.190 114.554 0.026 0.000 2.864 55 T HA 0.480 4.831 4.350 0.002 0.000 0.289 55 T C 0.326 175.067 174.700 0.067 0.000 1.082 55 T CA -0.868 61.233 62.100 0.001 0.000 1.009 55 T CB 2.142 70.986 68.868 -0.041 0.000 1.234 55 T HN 0.328 nan 8.240 nan 0.000 0.526 56 K N 0.316 120.742 120.400 0.043 0.000 2.417 56 K HA 0.270 4.591 4.320 0.002 0.000 0.196 56 K C 0.511 177.236 176.600 0.208 0.000 1.023 56 K CA -0.110 56.271 56.287 0.156 0.000 1.122 56 K CB 0.096 32.590 32.500 -0.011 0.000 0.850 56 K HN 0.415 nan 8.250 nan 0.000 0.521 57 N N 0.895 119.639 118.700 0.074 0.000 2.167 57 N HA -0.004 4.737 4.740 0.002 0.000 0.234 57 N C -0.686 174.792 175.510 -0.052 0.000 1.312 57 N CA -0.080 52.969 53.050 -0.003 0.000 0.861 57 N CB 1.000 39.477 38.487 -0.018 0.000 1.217 57 N HN 0.064 nan 8.380 nan 0.000 0.504 58 K N 1.589 121.952 120.400 -0.063 0.000 2.401 58 K HA 0.210 4.531 4.320 0.002 0.000 0.278 58 K C -0.411 176.119 176.600 -0.117 0.000 1.018 58 K CA 0.086 56.287 56.287 -0.143 0.000 0.981 58 K CB 0.902 33.249 32.500 -0.253 0.000 0.933 58 K HN -0.257 nan 8.250 nan 0.000 0.477 59 V N 6.869 126.725 119.914 -0.096 0.000 2.328 59 V HA 0.282 4.403 4.120 0.002 0.000 0.278 59 V C 0.011 176.115 176.094 0.016 0.000 1.021 59 V CA -0.620 61.663 62.300 -0.029 0.000 0.838 59 V CB 0.869 32.688 31.823 -0.007 0.000 0.999 59 V HN 0.642 nan 8.190 nan 0.000 0.447 60 I N 5.591 126.215 120.570 0.090 0.000 2.336 60 I HA 0.405 4.576 4.170 0.002 0.000 0.292 60 I C -0.022 176.296 176.117 0.336 0.000 0.991 60 I CA -0.316 61.129 61.300 0.241 0.000 1.227 60 I CB 1.133 39.315 38.000 0.304 0.000 1.366 60 I HN 0.545 nan 8.210 nan 0.000 0.466 61 N N 7.480 126.395 118.700 0.358 0.000 2.443 61 N HA 0.610 5.351 4.740 0.002 0.000 0.295 61 N C -0.982 174.761 175.510 0.387 0.000 1.076 61 N CA -0.295 52.929 53.050 0.290 0.000 0.919 61 N CB 2.261 40.858 38.487 0.183 0.000 1.176 61 N HN 0.468 nan 8.380 nan 0.000 0.487 62 F N -1.275 118.753 119.950 0.129 0.000 2.631 62 F HA 0.719 5.247 4.527 0.001 0.000 0.308 62 F C -0.751 175.089 175.800 0.067 0.000 1.097 62 F CA -0.998 57.064 58.000 0.103 0.000 0.952 62 F CB 1.520 40.596 39.000 0.127 0.000 1.307 62 F HN 0.401 nan 8.300 nan 0.000 0.450 63 S N 1.145 116.885 115.700 0.067 0.000 2.537 63 S HA 0.983 5.454 4.470 0.002 0.000 0.271 63 S C -0.774 173.854 174.600 0.046 0.000 1.148 63 S CA -0.139 58.040 58.200 -0.035 0.000 0.868 63 S CB 1.299 64.457 63.200 -0.069 0.000 1.115 63 S HN 2.375 nan 8.310 nan 0.000 0.461 64 G N 0.909 109.739 108.800 0.049 0.000 2.344 64 G HA2 0.505 4.466 3.960 0.002 0.000 0.282 64 G HA3 0.505 4.466 3.960 0.002 0.000 0.282 64 G C -1.137 173.812 174.900 0.083 0.000 1.281 64 G CA -0.121 45.004 45.100 0.042 0.000 0.877 64 G HN 1.905 nan 8.290 nan 0.000 0.494 65 S N -1.155 114.596 115.700 0.085 0.000 2.454 65 S HA 0.717 5.188 4.470 0.002 0.000 0.306 65 S C -1.312 173.424 174.600 0.226 0.000 1.100 65 S CA -0.666 57.606 58.200 0.120 0.000 1.087 65 S CB 2.023 65.258 63.200 0.059 0.000 1.019 65 S HN 1.586 nan 8.310 nan 0.000 0.480 66 Y N 2.621 122.976 120.300 0.092 0.000 2.322 66 Y HA 0.576 5.127 4.550 0.001 0.000 0.324 66 Y C -1.074 174.895 175.900 0.115 0.000 1.027 66 Y CA -1.123 57.061 58.100 0.140 0.000 1.179 66 Y CB 1.472 40.039 38.460 0.178 0.000 1.136 66 Y HN 0.863 nan 8.280 nan 0.000 0.449 67 N N 8.376 126.936 118.700 -0.233 0.000 2.804 67 N HA 0.406 5.147 4.740 0.002 0.000 0.251 67 N C -3.234 172.035 175.510 -0.401 0.000 1.250 67 N CA -2.013 50.864 53.050 -0.288 0.000 0.820 67 N CB 1.406 39.795 38.487 -0.163 0.000 1.156 67 N HN 0.249 nan 8.380 nan 0.000 0.512 68 P HA 0.279 nan 4.420 nan 0.000 0.282 68 P C -1.145 176.071 177.300 -0.141 0.000 1.249 68 P CA -0.371 62.581 63.100 -0.248 0.000 0.806 68 P CB 1.231 32.851 31.700 -0.134 0.000 0.984 69 N N 1.241 119.874 118.700 -0.111 0.000 2.844 69 N HA 0.538 5.279 4.740 0.002 0.000 0.268 69 N C 0.053 175.590 175.510 0.044 0.000 1.574 69 N CA -0.289 52.725 53.050 -0.060 0.000 0.838 69 N CB 0.919 39.326 38.487 -0.134 0.000 1.177 69 N HN 0.740 nan 8.380 nan 0.000 0.495 70 G N 0.788 109.657 108.800 0.115 0.000 2.298 70 G HA2 -0.192 3.769 3.960 0.002 0.000 0.309 70 G HA3 -0.192 3.769 3.960 0.002 0.000 0.309 70 G C -1.370 173.672 174.900 0.238 0.000 1.279 70 G CA -1.161 44.042 45.100 0.171 0.000 1.042 70 G HN 0.318 nan 8.290 nan 0.000 0.480 71 N N 0.739 119.583 118.700 0.239 0.000 2.414 71 N HA 0.480 5.221 4.740 0.002 0.000 0.268 71 N C 0.032 175.623 175.510 0.136 0.000 1.286 71 N CA 1.314 54.495 53.050 0.217 0.000 0.896 71 N CB 1.231 39.832 38.487 0.191 0.000 1.093 71 N HN 0.898 nan 8.380 nan 0.000 0.480 72 S N 1.679 117.440 115.700 0.102 0.000 2.552 72 S HA 0.630 5.101 4.470 0.002 0.000 0.272 72 S C -2.044 172.700 174.600 0.239 0.000 1.150 72 S CA -0.729 57.498 58.200 0.046 0.000 0.849 72 S CB 0.329 63.795 63.200 0.443 0.000 1.113 72 S HN 0.315 nan 8.310 nan 0.000 0.458 73 Y N 1.264 121.751 120.300 0.311 0.000 2.576 73 Y HA 0.812 5.363 4.550 0.001 0.000 0.346 73 Y C -0.708 175.244 175.900 0.087 0.000 1.018 73 Y CA -1.404 56.849 58.100 0.254 0.000 1.050 73 Y CB 1.469 40.033 38.460 0.174 0.000 1.280 73 Y HN 0.575 nan 8.280 nan 0.000 0.474 74 L N 2.158 123.431 121.223 0.082 0.000 2.457 74 L HA 0.791 5.132 4.340 0.002 0.000 0.266 74 L C -0.725 176.124 176.870 -0.035 0.000 0.979 74 L CA -0.101 54.629 54.840 -0.183 0.000 0.857 74 L CB 1.166 42.799 42.059 -0.709 0.000 1.213 74 L HN 0.632 nan 8.230 nan 0.000 0.418 75 S N 3.348 119.080 115.700 0.053 0.000 2.565 75 S HA 0.707 5.178 4.470 0.002 0.000 0.269 75 S C -1.272 173.401 174.600 0.121 0.000 1.153 75 S CA -0.575 57.683 58.200 0.097 0.000 0.835 75 S CB 1.511 64.869 63.200 0.264 0.000 1.122 75 S HN 0.372 nan 8.310 nan 0.000 0.462 76 V N 3.967 123.949 119.914 0.112 0.000 2.521 76 V HA 0.342 4.463 4.120 0.002 0.000 0.286 76 V C -0.554 175.679 176.094 0.231 0.000 1.034 76 V CA 0.159 62.565 62.300 0.177 0.000 1.045 76 V CB 0.152 32.072 31.823 0.160 0.000 0.974 76 V HN 0.750 nan 8.190 nan 0.000 0.480 77 Y N 3.960 124.261 120.300 0.000 0.000 2.442 77 Y HA 0.804 5.355 4.550 0.002 0.000 0.344 77 Y C 0.067 175.716 175.900 -0.418 0.000 0.976 77 Y CA -0.181 57.732 58.100 -0.313 0.000 1.040 77 Y CB 2.064 40.416 38.460 -0.179 0.000 1.228 77 Y HN 0.768 nan 8.280 nan 0.000 0.451 78 G N 2.451 110.216 108.800 -1.725 0.000 2.548 78 G HA2 0.477 4.438 3.960 0.002 0.000 0.301 78 G HA3 0.477 4.438 3.960 0.002 0.000 0.301 78 G C -2.498 171.318 174.900 -1.806 0.000 1.349 78 G CA -0.884 43.293 45.100 -1.539 0.000 0.792 78 G HN 0.580 nan 8.290 nan 0.000 0.481 79 W N -0.310 120.348 121.300 -1.069 0.000 3.029 79 W HA 0.735 5.396 4.660 0.002 0.000 0.339 79 W C 0.234 176.548 176.519 -0.342 0.000 1.198 79 W CA -0.357 56.558 57.345 -0.717 0.000 1.148 79 W CB 2.317 31.277 29.460 -0.833 0.000 1.451 79 W HN 0.877 nan 8.180 nan 0.000 0.564 80 S N 0.645 116.354 115.700 0.015 0.000 2.627 80 S HA 0.861 5.332 4.470 0.002 0.000 0.283 80 S C -1.053 173.520 174.600 -0.046 0.000 1.127 80 S CA -1.221 56.960 58.200 -0.032 0.000 0.863 80 S CB 2.361 65.530 63.200 -0.051 0.000 1.121 80 S HN 0.498 nan 8.310 nan 0.000 0.479 81 R N 0.446 120.908 120.500 -0.064 0.000 2.750 81 R HA 0.507 4.848 4.340 0.002 0.000 0.281 81 R C -0.787 175.486 176.300 -0.044 0.000 0.972 81 R CA -0.841 55.218 56.100 -0.069 0.000 0.912 81 R CB 1.066 31.309 30.300 -0.094 0.000 1.187 81 R HN 0.972 nan 8.270 nan 0.000 0.464 82 N N 1.578 120.259 118.700 -0.030 0.000 2.642 82 N HA -0.137 4.603 4.740 0.002 0.000 0.269 82 N C -2.475 173.035 175.510 -0.001 0.000 1.073 82 N CA -0.218 52.825 53.050 -0.012 0.000 0.748 82 N CB -0.305 38.171 38.487 -0.019 0.000 0.894 82 N HN 0.344 nan 8.380 nan 0.000 0.548 83 P HA 0.089 nan 4.420 nan 0.000 0.277 83 P C -0.435 176.870 177.300 0.007 0.000 1.240 83 P CA -0.582 62.538 63.100 0.033 0.000 0.798 83 P CB 0.992 32.741 31.700 0.082 0.000 0.979 84 L N 3.717 124.950 121.223 0.016 0.000 2.385 84 L HA 0.288 4.629 4.340 0.002 0.000 0.281 84 L C -0.607 176.265 176.870 0.004 0.000 1.106 84 L CA 0.342 55.179 54.840 -0.004 0.000 0.856 84 L CB -0.836 41.214 42.059 -0.015 0.000 1.186 84 L HN 0.173 nan 8.230 nan 0.000 0.453 85 I N 4.699 125.226 120.570 -0.072 0.000 2.619 85 I HA 0.372 4.543 4.170 0.002 0.000 0.292 85 I C -0.401 175.436 176.117 -0.467 0.000 1.100 85 I CA -0.482 60.662 61.300 -0.260 0.000 1.043 85 I CB 1.970 39.703 38.000 -0.446 0.000 1.239 85 I HN 0.604 nan 8.210 nan 0.000 0.420 86 E N 6.314 126.064 120.200 -0.750 0.000 2.145 86 E HA 0.490 4.841 4.350 0.002 0.000 0.270 86 E C -1.782 174.246 176.600 -0.954 0.000 0.906 86 E CA -0.454 55.069 56.400 -1.461 0.000 0.761 86 E CB 1.467 30.176 29.700 -1.652 0.000 1.116 86 E HN 0.471 nan 8.360 nan 0.000 0.408 87 Y N 2.216 121.911 120.300 -1.009 0.000 2.570 87 Y HA 0.654 5.205 4.550 0.001 0.000 0.345 87 Y C -1.759 173.744 175.900 -0.661 0.000 1.014 87 Y CA -1.212 56.515 58.100 -0.622 0.000 1.063 87 Y CB 1.029 39.421 38.460 -0.114 0.000 1.272 87 Y HN 0.324 nan 8.280 nan 0.000 0.477 88 Y N 1.975 122.269 120.300 -0.010 0.000 2.470 88 Y HA 0.627 5.179 4.550 0.002 0.000 0.341 88 Y C -0.942 175.172 175.900 0.356 0.000 1.021 88 Y CA -1.231 56.913 58.100 0.072 0.000 1.025 88 Y CB 2.366 40.657 38.460 -0.281 0.000 1.266 88 Y HN 0.549 nan 8.280 nan 0.000 0.448 89 I N 4.036 124.863 120.570 0.428 0.000 2.502 89 I HA 0.266 4.437 4.170 0.002 0.000 0.276 89 I C -0.955 175.332 176.117 0.282 0.000 1.057 89 I CA -0.727 60.717 61.300 0.240 0.000 1.163 89 I CB 0.950 38.848 38.000 -0.171 0.000 1.288 89 I HN 0.322 nan 8.210 nan 0.000 0.479 90 V N 6.187 126.336 119.914 0.392 0.000 2.439 90 V HA 0.112 4.233 4.120 0.002 0.000 0.271 90 V C 1.140 177.394 176.094 0.267 0.000 1.040 90 V CA -0.061 62.424 62.300 0.309 0.000 1.002 90 V CB 0.775 32.776 31.823 0.297 0.000 1.000 90 V HN 0.642 nan 8.190 nan 0.000 0.477 91 E N 2.837 123.121 120.200 0.140 0.000 2.307 91 E HA 0.143 4.494 4.350 0.002 0.000 0.195 91 E C 0.437 177.048 176.600 0.018 0.000 0.975 91 E CA 0.302 56.772 56.400 0.118 0.000 0.878 91 E CB 0.400 30.141 29.700 0.068 0.000 0.845 91 E HN 0.675 nan 8.360 nan 0.000 0.488 92 N N -0.561 118.097 118.700 -0.070 0.000 2.859 92 N HA 0.269 5.010 4.740 0.002 0.000 0.250 92 N C -1.728 173.770 175.510 -0.020 0.000 1.341 92 N CA -0.507 52.402 53.050 -0.235 0.000 0.881 92 N CB 1.575 40.036 38.487 -0.044 0.000 1.516 92 N HN -0.103 nan 8.380 nan 0.000 0.503 93 F N -1.268 118.656 119.950 -0.043 0.000 2.741 93 F HA 0.812 5.339 4.527 0.001 0.000 0.311 93 F C -0.580 175.410 175.800 0.316 0.000 1.149 93 F CA -0.990 57.173 58.000 0.271 0.000 0.930 93 F CB 1.107 40.239 39.000 0.219 0.000 1.312 93 F HN 0.391 nan 8.300 nan 0.000 0.450 94 G N -0.093 109.126 108.800 0.699 0.000 2.643 94 G HA2 0.563 4.524 3.960 0.002 0.000 0.305 94 G HA3 0.563 4.524 3.960 0.002 0.000 0.305 94 G C -0.341 174.844 174.900 0.475 0.000 1.387 94 G CA -0.215 45.162 45.100 0.463 0.000 0.982 94 G HN 1.328 nan 8.290 nan 0.000 0.501 95 T N -0.029 114.767 114.554 0.404 0.000 12.655 95 T HA -0.336 4.015 4.350 0.002 0.000 0.417 95 T C 0.325 175.251 174.700 0.377 0.000 1.457 95 T CA 2.184 64.484 62.100 0.333 0.000 2.398 95 T CB -1.473 67.553 68.868 0.263 0.000 2.819 95 T HN 1.089 nan 8.240 nan 0.000 0.750 96 Y N 3.684 124.119 120.300 0.224 0.000 2.328 96 Y HA 0.600 5.151 4.550 0.001 0.000 0.336 96 Y C -0.246 175.502 175.900 -0.253 0.000 0.960 96 Y CA -1.662 56.467 58.100 0.049 0.000 1.134 96 Y CB 0.951 39.445 38.460 0.056 0.000 1.166 96 Y HN 0.194 nan 8.280 nan 0.000 0.464 97 N N 8.530 126.638 118.700 -0.987 0.000 2.431 97 N HA 0.094 4.835 4.740 0.002 0.000 0.265 97 N C -1.860 172.717 175.510 -1.555 0.000 1.184 97 N CA -1.707 50.426 53.050 -1.527 0.000 0.943 97 N CB 1.388 39.326 38.487 -0.916 0.000 1.080 97 N HN 0.479 nan 8.380 nan 0.000 0.477 98 P HA -0.117 nan 4.420 nan 0.000 0.223 98 P C 0.617 176.931 177.300 -1.644 0.000 1.144 98 P CA 0.973 63.221 63.100 -1.421 0.000 0.783 98 P CB 0.139 30.692 31.700 -1.912 0.000 0.771 99 S N -2.561 112.235 115.700 -1.507 0.000 2.605 99 S HA 0.063 4.534 4.470 0.002 0.000 0.217 99 S C 0.739 174.676 174.600 -1.105 0.000 0.958 99 S CA -0.316 56.957 58.200 -1.545 0.000 0.919 99 S CB -1.343 60.778 63.200 -1.798 0.000 0.780 99 S HN -0.025 nan 8.310 nan 0.000 0.507 100 T N 2.852 116.848 114.554 -0.930 0.000 2.866 100 T HA 0.412 4.763 4.350 0.002 0.000 0.293 100 T C 1.425 175.901 174.700 -0.373 0.000 1.005 100 T CA 1.076 62.820 62.100 -0.592 0.000 1.162 100 T CB 0.083 68.607 68.868 -0.574 0.000 0.968 100 T HN 0.941 nan 8.240 nan 0.000 0.530 101 G N 2.126 110.769 108.800 -0.262 0.000 2.179 101 G HA2 -0.134 3.827 3.960 0.002 0.000 0.260 101 G HA3 -0.134 3.827 3.960 0.002 0.000 0.260 101 G C 0.353 175.162 174.900 -0.152 0.000 0.977 101 G CA 0.093 45.100 45.100 -0.156 0.000 0.641 101 G HN 1.166 nan 8.290 nan 0.000 0.533 102 A N -0.292 122.368 122.820 -0.267 0.000 2.296 102 A HA 0.701 5.022 4.320 0.002 0.000 0.264 102 A C 0.676 178.277 177.584 0.030 0.000 1.097 102 A CA 1.008 52.939 52.037 -0.175 0.000 0.811 102 A CB 0.403 19.151 19.000 -0.421 0.000 1.072 102 A HN 0.768 nan 8.150 nan 0.000 0.495 103 T N 1.749 116.382 114.554 0.132 0.000 2.733 103 T HA 0.305 4.656 4.350 0.002 0.000 0.294 103 T C 0.089 174.919 174.700 0.216 0.000 0.956 103 T CA -0.275 61.912 62.100 0.145 0.000 0.987 103 T CB 0.346 69.261 68.868 0.079 0.000 0.920 103 T HN 0.590 nan 8.240 nan 0.000 0.470 104 K N 3.611 124.113 120.400 0.171 0.000 2.322 104 K HA 0.285 4.606 4.320 0.002 0.000 0.283 104 K C 0.299 176.833 176.600 -0.109 0.000 1.042 104 K CA -0.295 55.923 56.287 -0.116 0.000 0.958 104 K CB 0.339 32.743 32.500 -0.161 0.000 0.984 104 K HN 0.567 nan 8.250 nan 0.000 0.473 105 L N 2.640 123.766 121.223 -0.163 0.000 2.749 105 L HA 0.350 4.691 4.340 0.002 0.000 0.242 105 L C 0.882 177.699 176.870 -0.089 0.000 1.103 105 L CA -0.038 54.742 54.840 -0.099 0.000 0.906 105 L CB 0.963 42.967 42.059 -0.092 0.000 1.228 105 L HN 0.952 nan 8.230 nan 0.000 0.517 106 G N -0.235 108.494 108.800 -0.119 0.000 2.336 106 G HA2 0.327 4.288 3.960 0.002 0.000 0.286 106 G HA3 0.327 4.288 3.960 0.002 0.000 0.286 106 G C -1.804 173.059 174.900 -0.062 0.000 1.269 106 G CA -0.568 44.491 45.100 -0.069 0.000 0.873 106 G HN -0.040 nan 8.290 nan 0.000 0.494 107 E N -1.912 118.282 120.200 -0.010 0.000 2.408 107 E HA 0.644 4.995 4.350 0.002 0.000 0.275 107 E C -1.655 174.968 176.600 0.038 0.000 0.935 107 E CA -0.903 55.515 56.400 0.030 0.000 0.775 107 E CB 3.340 33.055 29.700 0.024 0.000 1.277 107 E HN 0.761 nan 8.360 nan 0.000 0.455 108 V N 0.748 120.705 119.914 0.071 0.000 2.932 108 V HA 0.470 4.591 4.120 0.002 0.000 0.307 108 V C -1.552 174.578 176.094 0.060 0.000 1.147 108 V CA -0.234 62.065 62.300 -0.003 0.000 0.951 108 V CB 2.402 34.143 31.823 -0.137 0.000 1.031 108 V HN 0.727 nan 8.190 nan 0.000 0.426 109 T N 4.775 119.337 114.554 0.013 0.000 2.756 109 T HA 0.637 4.988 4.350 0.002 0.000 0.290 109 T C -0.545 174.164 174.700 0.014 0.000 0.985 109 T CA -0.122 62.019 62.100 0.069 0.000 0.955 109 T CB 1.018 69.910 68.868 0.040 0.000 0.930 109 T HN 0.829 nan 8.240 nan 0.000 0.451 110 S N 2.670 118.434 115.700 0.107 0.000 2.536 110 S HA 0.386 4.857 4.470 0.002 0.000 0.271 110 S C -0.877 173.844 174.600 0.200 0.000 1.134 110 S CA -0.687 57.527 58.200 0.022 0.000 0.897 110 S CB 0.872 63.892 63.200 -0.298 0.000 1.094 110 S HN 0.777 nan 8.310 nan 0.000 0.473 111 D N 2.677 123.148 120.400 0.118 0.000 2.686 111 D HA -0.184 4.457 4.640 0.002 0.000 0.235 111 D C 0.941 177.338 176.300 0.160 0.000 1.160 111 D CA 1.785 55.874 54.000 0.147 0.000 0.645 111 D CB -1.423 39.499 40.800 0.203 0.000 1.039 111 D HN 1.476 nan 8.370 nan 0.000 0.423 112 G N -1.120 107.751 108.800 0.118 0.000 2.176 112 G HA2 -0.252 3.709 3.960 0.002 0.000 0.253 112 G HA3 -0.252 3.709 3.960 0.002 0.000 0.253 112 G C 0.205 175.158 174.900 0.090 0.000 0.979 112 G CA 0.786 45.941 45.100 0.091 0.000 0.641 112 G HN 0.993 nan 8.290 nan 0.000 0.530 113 S N -1.716 114.064 115.700 0.135 0.000 2.579 113 S HA 0.678 5.149 4.470 0.002 0.000 0.272 113 S C -0.207 174.475 174.600 0.135 0.000 1.141 113 S CA 0.073 58.316 58.200 0.072 0.000 0.843 113 S CB 2.019 65.192 63.200 -0.045 0.000 1.122 113 S HN 0.981 nan 8.310 nan 0.000 0.468 114 V N 3.401 123.358 119.914 0.072 0.000 2.649 114 V HA 0.432 4.553 4.120 0.002 0.000 0.292 114 V C -1.063 175.110 176.094 0.130 0.000 1.055 114 V CA 0.028 62.408 62.300 0.134 0.000 1.023 114 V CB 0.601 32.470 31.823 0.077 0.000 0.992 114 V HN 0.839 nan 8.190 nan 0.000 0.480 115 Y N 1.368 121.744 120.300 0.126 0.000 2.462 115 Y HA 0.414 4.965 4.550 0.002 0.000 0.346 115 Y C 0.144 176.134 175.900 0.150 0.000 0.976 115 Y CA -1.007 57.212 58.100 0.198 0.000 1.044 115 Y CB 1.761 40.399 38.460 0.296 0.000 1.230 115 Y HN 0.556 nan 8.280 nan 0.000 0.455 116 D N 3.820 124.403 120.400 0.306 0.000 2.210 116 D HA 0.385 5.026 4.640 0.002 0.000 0.249 116 D C -0.509 175.809 176.300 0.030 0.000 1.078 116 D CA -0.015 54.031 54.000 0.077 0.000 0.875 116 D CB 1.945 42.779 40.800 0.057 0.000 1.175 116 D HN 0.398 nan 8.370 nan 0.000 0.440 117 I N 2.476 122.936 120.570 -0.183 0.000 2.359 117 I HA 0.302 4.472 4.170 0.002 0.000 0.294 117 I C -0.690 175.193 176.117 -0.390 0.000 0.987 117 I CA -0.604 60.667 61.300 -0.049 0.000 1.225 117 I CB 0.733 38.801 38.000 0.113 0.000 1.366 117 I HN 0.242 nan 8.210 nan 0.000 0.466 118 Y N 4.115 124.481 120.300 0.110 0.000 2.588 118 Y HA 0.633 5.183 4.550 0.001 0.000 0.343 118 Y C -0.339 175.626 175.900 0.108 0.000 1.065 118 Y CA -1.019 57.123 58.100 0.070 0.000 1.038 118 Y CB 1.901 40.375 38.460 0.023 0.000 1.297 118 Y HN 0.415 nan 8.280 nan 0.000 0.467 119 R N 0.923 121.581 120.500 0.265 0.000 2.628 119 R HA 0.758 5.099 4.340 0.002 0.000 0.288 119 R C -1.399 175.062 176.300 0.268 0.000 0.980 119 R CA -0.451 55.796 56.100 0.245 0.000 0.891 119 R CB 1.739 32.072 30.300 0.056 0.000 1.188 119 R HN 0.915 nan 8.270 nan 0.000 0.450 120 T N -0.155 114.604 114.554 0.343 0.000 2.883 120 T HA 0.343 4.694 4.350 0.002 0.000 0.296 120 T C -0.976 173.893 174.700 0.283 0.000 1.117 120 T CA -0.875 61.383 62.100 0.265 0.000 1.006 120 T CB 1.981 71.002 68.868 0.255 0.000 1.191 120 T HN 0.551 nan 8.240 nan 0.000 0.508 121 Q N 0.531 120.421 119.800 0.150 0.000 2.330 121 Q HA 0.455 4.796 4.340 0.002 0.000 0.269 121 Q C -1.011 174.881 176.000 -0.180 0.000 1.022 121 Q CA -0.944 54.849 55.803 -0.016 0.000 0.796 121 Q CB 1.184 29.902 28.738 -0.033 0.000 1.271 121 Q HN 0.471 nan 8.270 nan 0.000 0.450 122 R N 2.513 122.748 120.500 -0.443 0.000 2.229 122 R HA 0.396 4.737 4.340 0.002 0.000 0.328 122 R C -1.048 174.952 176.300 -0.500 0.000 1.009 122 R CA -0.471 55.306 56.100 -0.537 0.000 0.864 122 R CB 1.429 31.121 30.300 -1.012 0.000 1.085 122 R HN 0.406 nan 8.270 nan 0.000 0.453 123 V N 4.207 123.965 119.914 -0.261 0.000 2.370 123 V HA 0.165 4.286 4.120 0.002 0.000 0.283 123 V C 1.043 177.080 176.094 -0.096 0.000 1.023 123 V CA -0.827 61.371 62.300 -0.170 0.000 0.857 123 V CB 1.047 32.807 31.823 -0.104 0.000 0.985 123 V HN 0.888 nan 8.190 nan 0.000 0.443 124 N N 3.880 122.546 118.700 -0.058 0.000 2.714 124 N HA -0.164 4.577 4.740 0.002 0.000 0.253 124 N C -0.207 175.328 175.510 0.042 0.000 1.024 124 N CA 0.479 53.534 53.050 0.008 0.000 0.726 124 N CB 0.037 38.528 38.487 0.005 0.000 0.908 124 N HN 0.759 nan 8.380 nan 0.000 0.542 125 Q N -0.368 119.479 119.800 0.077 0.000 2.359 125 Q HA 0.557 4.898 4.340 0.002 0.000 0.275 125 Q C -2.406 173.752 176.000 0.264 0.000 1.082 125 Q CA -1.535 54.357 55.803 0.149 0.000 0.849 125 Q CB 1.174 29.971 28.738 0.099 0.000 1.377 125 Q HN 0.178 nan 8.270 nan 0.000 0.452 126 P HA 0.031 nan 4.420 nan 0.000 0.269 126 P C -0.629 176.760 177.300 0.149 0.000 1.209 126 P CA 0.427 63.612 63.100 0.142 0.000 0.776 126 P CB 0.718 32.479 31.700 0.101 0.000 0.876 127 S N 1.251 116.903 115.700 -0.079 0.000 2.688 127 S HA 0.343 4.814 4.470 0.002 0.000 0.275 127 S C 0.954 175.150 174.600 -0.674 0.000 1.175 127 S CA -0.779 57.152 58.200 -0.449 0.000 0.818 127 S CB 0.202 63.071 63.200 -0.552 0.000 1.157 127 S HN 0.368 nan 8.310 nan 0.000 0.482 128 I N -0.476 119.343 120.570 -1.252 0.000 2.916 128 I HA 0.150 4.321 4.170 0.002 0.000 0.267 128 I C 1.368 177.175 176.117 -0.516 0.000 1.263 128 I CA 1.147 61.907 61.300 -0.899 0.000 1.471 128 I CB -0.730 36.552 38.000 -1.197 0.000 1.089 128 I HN 0.665 nan 8.210 nan 0.000 0.468 129 I N -1.249 119.054 120.570 -0.446 0.000 3.936 129 I HA 0.727 4.898 4.170 0.002 0.000 0.330 129 I C 0.641 176.659 176.117 -0.166 0.000 1.509 129 I CA -0.205 60.940 61.300 -0.258 0.000 1.126 129 I CB -0.031 37.837 38.000 -0.220 0.000 1.115 129 I HN 0.240 nan 8.210 nan 0.000 0.424 130 G N 1.269 109.972 108.800 -0.162 0.000 2.610 130 G HA2 -0.181 3.780 3.960 0.002 0.000 0.304 130 G HA3 -0.181 3.780 3.960 0.002 0.000 0.304 130 G C -0.282 174.603 174.900 -0.024 0.000 1.309 130 G CA -0.450 44.606 45.100 -0.073 0.000 0.906 130 G HN 0.259 nan 8.290 nan 0.000 0.521 131 T N 0.971 115.538 114.554 0.021 0.000 2.866 131 T HA 0.548 4.899 4.350 0.002 0.000 0.293 131 T C 0.756 175.504 174.700 0.080 0.000 1.005 131 T CA 1.733 63.873 62.100 0.065 0.000 1.162 131 T CB 0.407 69.306 68.868 0.053 0.000 0.968 131 T HN 2.146 nan 8.240 nan 0.000 0.530 132 A N 3.068 125.984 122.820 0.160 0.000 2.586 132 A HA 0.694 5.015 4.320 0.002 0.000 0.290 132 A C -0.430 177.291 177.584 0.229 0.000 1.086 132 A CA -0.943 51.207 52.037 0.189 0.000 0.665 132 A CB 1.364 20.484 19.000 0.199 0.000 1.279 132 A HN 0.582 nan 8.150 nan 0.000 0.423 133 T N 1.500 116.131 114.554 0.128 0.000 2.779 133 T HA 0.735 5.086 4.350 0.002 0.000 0.280 133 T C -0.958 173.742 174.700 -0.000 0.000 0.987 133 T CA 0.130 62.187 62.100 -0.073 0.000 0.966 133 T CB -0.033 68.767 68.868 -0.113 0.000 0.933 133 T HN 1.159 nan 8.240 nan 0.000 0.442 134 F N 0.529 120.376 119.950 -0.171 0.000 2.713 134 F HA 0.691 5.219 4.527 0.002 0.000 0.311 134 F C -1.899 173.742 175.800 -0.264 0.000 1.141 134 F CA -1.813 56.059 58.000 -0.213 0.000 0.939 134 F CB 0.738 39.710 39.000 -0.048 0.000 1.325 134 F HN 0.311 nan 8.300 nan 0.000 0.453 135 Y N 1.147 121.513 120.300 0.110 0.000 2.335 135 Y HA 0.567 5.117 4.550 0.001 0.000 0.323 135 Y C -0.069 175.793 175.900 -0.063 0.000 1.224 135 Y CA -0.541 57.559 58.100 -0.000 0.000 1.241 135 Y CB 1.231 39.713 38.460 0.035 0.000 1.235 135 Y HN 0.526 nan 8.280 nan 0.000 0.492 136 Q N 1.552 121.434 119.800 0.136 0.000 2.353 136 Q HA 0.411 4.752 4.340 0.002 0.000 0.268 136 Q C -1.716 174.283 176.000 -0.000 0.000 1.045 136 Q CA -0.954 54.814 55.803 -0.058 0.000 0.811 136 Q CB 2.053 30.828 28.738 0.061 0.000 1.305 136 Q HN 0.495 nan 8.270 nan 0.000 0.447 137 Y N 0.612 120.696 120.300 -0.361 0.000 2.377 137 Y HA 0.467 5.018 4.550 0.001 0.000 0.339 137 Y C -0.827 174.724 175.900 -0.581 0.000 1.011 137 Y CA -1.593 56.159 58.100 -0.579 0.000 1.093 137 Y CB 0.936 38.714 38.460 -1.137 0.000 1.201 137 Y HN 0.541 nan 8.280 nan 0.000 0.455 138 W N 0.427 121.686 121.300 -0.068 0.000 2.785 138 W HA 0.675 5.336 4.660 0.003 0.000 0.333 138 W C -0.617 176.132 176.519 0.384 0.000 1.062 138 W CA -0.634 56.829 57.345 0.197 0.000 1.233 138 W CB 2.104 31.658 29.460 0.157 0.000 1.413 138 W HN 0.212 nan 8.180 nan 0.000 0.489 139 S N 1.783 117.975 115.700 0.820 0.000 2.707 139 S HA 0.586 5.057 4.470 0.002 0.000 0.312 139 S C -1.137 173.917 174.600 0.757 0.000 1.116 139 S CA -0.615 58.067 58.200 0.805 0.000 1.078 139 S CB 0.920 64.560 63.200 0.734 0.000 0.997 139 S HN 0.206 nan 8.310 nan 0.000 0.477 140 V N 4.716 125.044 119.914 0.690 0.000 2.357 140 V HA 0.439 4.560 4.120 0.002 0.000 0.284 140 V C 0.501 176.800 176.094 0.342 0.000 1.018 140 V CA -0.857 61.748 62.300 0.508 0.000 0.841 140 V CB 1.187 33.230 31.823 0.366 0.000 0.991 140 V HN 0.733 nan 8.190 nan 0.000 0.437 141 R N 3.600 124.143 120.500 0.073 0.000 2.489 141 R HA 0.193 4.534 4.340 0.002 0.000 0.287 141 R C 1.227 177.507 176.300 -0.033 0.000 1.053 141 R CA -0.048 55.752 56.100 -0.500 0.000 1.036 141 R CB 0.495 30.489 30.300 -0.511 0.000 0.966 141 R HN 0.645 nan 8.270 nan 0.000 0.432 142 R N 1.949 122.398 120.500 -0.086 0.000 2.093 142 R HA -0.002 4.339 4.340 0.002 0.000 0.224 142 R C 0.011 176.285 176.300 -0.044 0.000 1.101 142 R CA 0.802 56.909 56.100 0.012 0.000 0.979 142 R CB 0.068 30.365 30.300 -0.004 0.000 0.877 142 R HN 0.554 nan 8.270 nan 0.000 0.441 143 N N 1.693 120.364 118.700 -0.048 0.000 2.558 143 N HA 0.077 4.818 4.740 0.002 0.000 0.233 143 N C -0.927 174.625 175.510 0.070 0.000 1.038 143 N CA 0.022 53.047 53.050 -0.041 0.000 0.934 143 N CB 0.541 39.011 38.487 -0.027 0.000 1.175 143 N HN 0.269 nan 8.380 nan 0.000 0.512 144 H N 1.884 120.910 119.070 -0.073 0.000 2.948 144 H HA 0.134 4.692 4.556 0.002 0.000 0.351 144 H C 0.714 176.059 175.328 0.028 0.000 1.079 144 H CA -0.017 56.002 56.048 -0.048 0.000 1.407 144 H CB 0.876 30.567 29.762 -0.118 0.000 1.373 144 H HN 0.505 nan 8.280 nan 0.000 0.605 145 R N -0.323 120.304 120.500 0.211 0.000 2.690 145 R HA 0.277 4.618 4.340 0.002 0.000 0.269 145 R C -0.860 175.601 176.300 0.269 0.000 1.037 145 R CA -0.717 55.503 56.100 0.200 0.000 0.877 145 R CB 0.867 31.269 30.300 0.171 0.000 1.255 145 R HN 0.576 nan 8.270 nan 0.000 0.467 146 S N -0.493 115.361 115.700 0.256 0.000 2.650 146 S HA 0.348 4.819 4.470 0.002 0.000 0.240 146 S C -0.454 174.321 174.600 0.291 0.000 1.007 146 S CA -0.371 58.031 58.200 0.335 0.000 0.984 146 S CB 0.364 63.729 63.200 0.275 0.000 0.910 146 S HN 0.495 nan 8.310 nan 0.000 0.509 147 S N -0.386 115.311 115.700 -0.005 0.000 2.535 147 S HA 0.864 5.335 4.470 0.002 0.000 0.272 147 S C -0.152 174.001 174.600 -0.744 0.000 1.149 147 S CA -0.265 57.618 58.200 -0.527 0.000 0.888 147 S CB 1.669 64.744 63.200 -0.209 0.000 1.110 147 S HN 1.034 nan 8.310 nan 0.000 0.463 148 G N 1.069 109.213 108.800 -1.093 0.000 2.350 148 G HA2 0.432 4.393 3.960 0.002 0.000 0.276 148 G HA3 0.432 4.393 3.960 0.002 0.000 0.276 148 G C -1.500 173.176 174.900 -0.374 0.000 1.313 148 G CA -0.047 44.730 45.100 -0.538 0.000 0.903 148 G HN 0.945 nan 8.290 nan 0.000 0.490 149 S N -1.448 114.246 115.700 -0.010 0.000 2.526 149 S HA 0.715 5.186 4.470 0.002 0.000 0.293 149 S C -0.972 173.771 174.600 0.240 0.000 1.092 149 S CA -0.467 57.816 58.200 0.138 0.000 0.980 149 S CB 1.737 64.983 63.200 0.076 0.000 1.048 149 S HN 1.288 nan 8.310 nan 0.000 0.483 150 V N 5.271 125.341 119.914 0.260 0.000 2.407 150 V HA 0.439 4.560 4.120 0.002 0.000 0.291 150 V C -0.198 175.934 176.094 0.063 0.000 1.018 150 V CA -1.007 61.405 62.300 0.186 0.000 0.842 150 V CB 1.503 33.429 31.823 0.172 0.000 0.996 150 V HN 0.877 nan 8.190 nan 0.000 0.426 151 N N 3.429 122.137 118.700 0.014 0.000 2.482 151 N HA 0.053 4.794 4.740 0.002 0.000 0.242 151 N C 1.474 176.881 175.510 -0.172 0.000 1.100 151 N CA 0.450 53.457 53.050 -0.071 0.000 0.946 151 N CB 1.584 40.023 38.487 -0.080 0.000 1.227 151 N HN 0.829 nan 8.380 nan 0.000 0.508 152 T N 0.707 115.099 114.554 -0.271 0.000 2.803 152 T HA -0.167 4.184 4.350 0.002 0.000 0.269 152 T C 1.760 175.913 174.700 -0.912 0.000 1.052 152 T CA 1.205 62.904 62.100 -0.669 0.000 1.136 152 T CB -0.206 68.253 68.868 -0.681 0.000 0.864 152 T HN 0.355 nan 8.240 nan 0.000 0.467 153 A N 2.670 125.224 122.820 -0.444 0.000 1.978 153 A HA -0.145 4.176 4.320 0.002 0.000 0.220 153 A C 2.364 179.738 177.584 -0.351 0.000 1.170 153 A CA 1.681 53.547 52.037 -0.285 0.000 0.636 153 A CB -0.797 18.123 19.000 -0.133 0.000 0.810 153 A HN 0.550 nan 8.150 nan 0.000 0.448 154 N N -0.373 118.091 118.700 -0.393 0.000 2.166 154 N HA -0.142 4.599 4.740 0.002 0.000 0.186 154 N C 1.446 176.552 175.510 -0.672 0.000 1.019 154 N CA 1.844 54.619 53.050 -0.458 0.000 0.856 154 N CB -0.587 37.614 38.487 -0.476 0.000 0.993 154 N HN 0.765 nan 8.380 nan 0.000 0.426 155 H N -0.637 117.972 119.070 -0.768 0.000 2.343 155 H HA 0.107 4.664 4.556 0.001 0.000 0.303 155 H C 1.470 176.025 175.328 -1.288 0.000 1.068 155 H CA 0.967 56.347 56.048 -1.115 0.000 1.359 155 H CB -0.221 28.736 29.762 -1.341 0.000 1.402 155 H HN 0.099 nan 8.280 nan 0.000 0.515 156 F N 1.021 120.473 119.950 -0.829 0.000 2.171 156 F HA -0.167 4.361 4.527 0.002 0.000 0.300 156 F C 2.080 177.709 175.800 -0.286 0.000 1.090 156 F CA 0.803 58.472 58.000 -0.551 0.000 1.293 156 F CB -0.710 38.082 39.000 -0.346 0.000 1.013 156 F HN 0.200 nan 8.300 nan 0.000 0.486 157 N N 0.266 118.901 118.700 -0.109 0.000 2.188 157 N HA -0.081 4.659 4.740 0.002 0.000 0.184 157 N C 2.091 177.553 175.510 -0.080 0.000 1.018 157 N CA 1.292 54.297 53.050 -0.075 0.000 0.858 157 N CB -0.566 37.862 38.487 -0.099 0.000 0.989 157 N HN 0.262 nan 8.380 nan 0.000 0.426 158 A N 0.748 123.467 122.820 -0.168 0.000 1.930 158 A HA -0.113 4.207 4.320 0.002 0.000 0.217 158 A C 1.852 179.482 177.584 0.077 0.000 1.175 158 A CA 0.883 52.866 52.037 -0.090 0.000 0.627 158 A CB -0.765 18.137 19.000 -0.164 0.000 0.815 158 A HN 0.297 nan 8.150 nan 0.000 0.443 159 W N -0.278 120.983 121.300 -0.065 0.000 2.358 159 W HA -0.012 4.649 4.660 0.001 0.000 0.303 159 W C 2.798 179.222 176.519 -0.158 0.000 1.208 159 W CA 0.620 57.884 57.345 -0.135 0.000 1.274 159 W CB -1.334 28.041 29.460 -0.141 0.000 1.138 159 W HN 0.427 nan 8.180 nan 0.000 0.515 160 A N 0.024 122.924 122.820 0.134 0.000 1.933 160 A HA -0.256 4.064 4.320 0.002 0.000 0.218 160 A C 1.961 179.551 177.584 0.011 0.000 1.175 160 A CA 2.137 54.203 52.037 0.047 0.000 0.628 160 A CB -0.875 18.148 19.000 0.040 0.000 0.814 160 A HN 0.263 nan 8.150 nan 0.000 0.444 161 Q N -0.523 119.283 119.800 0.010 0.000 2.226 161 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 161 Q C 1.516 177.508 176.000 -0.014 0.000 0.975 161 Q CA 1.476 57.275 55.803 -0.007 0.000 0.866 161 Q CB -0.144 28.585 28.738 -0.014 0.000 0.915 161 Q HN 0.606 nan 8.270 nan 0.000 0.440 162 Q N -1.406 118.385 119.800 -0.014 0.000 2.280 162 Q HA 0.258 4.599 4.340 0.002 0.000 0.201 162 Q C 0.622 176.577 176.000 -0.076 0.000 0.890 162 Q CA 0.613 56.391 55.803 -0.042 0.000 0.947 162 Q CB 0.689 29.402 28.738 -0.042 0.000 1.081 162 Q HN 0.492 nan 8.270 nan 0.000 0.502 163 G N 0.926 109.687 108.800 -0.065 0.000 2.141 163 G HA2 -0.244 3.716 3.960 0.002 0.000 0.242 163 G HA3 -0.244 3.716 3.960 0.002 0.000 0.242 163 G C 0.002 174.828 174.900 -0.123 0.000 0.982 163 G CA -0.122 44.932 45.100 -0.076 0.000 0.662 163 G HN 0.322 nan 8.290 nan 0.000 0.527 164 L N 2.002 123.106 121.223 -0.200 0.000 2.287 164 L HA 0.491 4.832 4.340 0.002 0.000 0.280 164 L C 0.777 177.562 176.870 -0.141 0.000 1.055 164 L CA -0.309 54.273 54.840 -0.431 0.000 0.863 164 L CB 1.263 42.682 42.059 -1.067 0.000 1.245 164 L HN 0.191 nan 8.230 nan 0.000 0.432 165 T N 3.813 118.412 114.554 0.075 0.000 2.922 165 T HA 0.634 4.985 4.350 0.002 0.000 0.285 165 T C -0.239 174.618 174.700 0.261 0.000 1.005 165 T CA -0.275 61.910 62.100 0.141 0.000 1.061 165 T CB 0.734 69.651 68.868 0.081 0.000 1.007 165 T HN 0.309 nan 8.240 nan 0.000 0.502 166 L N 3.011 124.318 121.223 0.139 0.000 2.334 166 L HA 0.669 5.010 4.340 0.002 0.000 0.273 166 L C 1.161 178.022 176.870 -0.016 0.000 1.013 166 L CA -0.939 53.931 54.840 0.051 0.000 0.816 166 L CB 1.803 43.794 42.059 -0.113 0.000 1.278 166 L HN 0.841 nan 8.230 nan 0.000 0.431 167 G N 0.478 109.259 108.800 -0.032 0.000 2.714 167 G HA2 0.270 4.231 3.960 0.002 0.000 0.197 167 G HA3 0.270 4.231 3.960 0.002 0.000 0.197 167 G C -0.448 174.413 174.900 -0.064 0.000 1.449 167 G CA -0.274 44.805 45.100 -0.036 0.000 1.065 167 G HN 0.457 nan 8.290 nan 0.000 0.575 168 T N 2.499 117.019 114.554 -0.057 0.000 2.794 168 T HA 0.334 4.685 4.350 0.002 0.000 0.296 168 T C 0.573 175.230 174.700 -0.070 0.000 0.949 168 T CA -0.314 61.749 62.100 -0.062 0.000 1.101 168 T CB 0.778 69.615 68.868 -0.052 0.000 0.905 168 T HN 0.116 nan 8.240 nan 0.000 0.516 169 M N 3.281 122.837 119.600 -0.074 0.000 2.249 169 M HA 0.196 4.677 4.480 0.002 0.000 0.340 169 M C 0.539 176.801 176.300 -0.063 0.000 1.166 169 M CA 0.045 55.309 55.300 -0.060 0.000 1.115 169 M CB 0.022 32.595 32.600 -0.044 0.000 1.606 169 M HN 0.717 nan 8.290 nan 0.000 0.448 170 D N 1.107 121.455 120.400 -0.087 0.000 2.424 170 D HA 0.330 4.971 4.640 0.002 0.000 0.239 170 D C -0.751 175.481 176.300 -0.115 0.000 1.246 170 D CA -0.186 53.728 54.000 -0.143 0.000 1.129 170 D CB 0.469 41.117 40.800 -0.253 0.000 1.199 170 D HN 0.464 nan 8.370 nan 0.000 0.584 171 Y N 0.219 120.412 120.300 -0.178 0.000 2.330 171 Y HA 0.396 4.947 4.550 0.001 0.000 0.341 171 Y C -0.443 175.451 175.900 -0.009 0.000 1.278 171 Y CA -0.640 57.342 58.100 -0.197 0.000 1.453 171 Y CB 0.201 38.412 38.460 -0.415 0.000 1.342 171 Y HN 0.222 nan 8.280 nan 0.000 0.590 172 Q N 3.903 123.963 119.800 0.433 0.000 2.309 172 Q HA 0.585 4.926 4.340 0.002 0.000 0.254 172 Q C -1.669 174.679 176.000 0.581 0.000 0.938 172 Q CA -0.583 55.481 55.803 0.434 0.000 0.789 172 Q CB 1.393 30.396 28.738 0.441 0.000 1.313 172 Q HN 0.911 nan 8.270 nan 0.000 0.438 173 I N -0.692 120.166 120.570 0.480 0.000 3.174 173 I HA 0.715 4.886 4.170 0.002 0.000 0.313 173 I C -1.130 175.195 176.117 0.346 0.000 1.155 173 I CA -1.303 60.240 61.300 0.406 0.000 0.977 173 I CB 2.177 40.357 38.000 0.300 0.000 1.248 173 I HN 0.213 nan 8.210 nan 0.000 0.453 174 V N 2.664 122.749 119.914 0.284 0.000 2.350 174 V HA 0.769 4.889 4.120 0.002 0.000 0.276 174 V C 0.374 176.624 176.094 0.259 0.000 1.028 174 V CA -0.115 62.335 62.300 0.250 0.000 0.860 174 V CB 0.770 32.750 31.823 0.262 0.000 0.990 174 V HN 0.901 nan 8.190 nan 0.000 0.453 175 A N 4.868 127.823 122.820 0.224 0.000 2.413 175 A HA 0.903 5.223 4.320 0.002 0.000 0.307 175 A C -0.976 176.737 177.584 0.215 0.000 1.087 175 A CA -0.614 51.534 52.037 0.185 0.000 0.750 175 A CB 2.019 21.084 19.000 0.109 0.000 1.296 175 A HN 0.554 nan 8.150 nan 0.000 0.423 176 V N 1.545 121.624 119.914 0.274 0.000 2.398 176 V HA 0.463 4.584 4.120 0.002 0.000 0.286 176 V C 0.011 176.120 176.094 0.025 0.000 1.026 176 V CA -0.322 62.129 62.300 0.252 0.000 0.868 176 V CB 1.316 33.420 31.823 0.468 0.000 0.982 176 V HN 0.968 nan 8.190 nan 0.000 0.443 177 E N 2.867 122.970 120.200 -0.162 0.000 2.212 177 E HA 0.746 5.097 4.350 0.002 0.000 0.268 177 E C -0.393 175.663 176.600 -0.907 0.000 0.902 177 E CA -0.568 55.502 56.400 -0.549 0.000 0.779 177 E CB 2.208 31.778 29.700 -0.216 0.000 1.172 177 E HN 0.808 nan 8.360 nan 0.000 0.409 178 G N 2.112 109.966 108.800 -1.577 0.000 2.571 178 G HA2 0.447 4.408 3.960 0.002 0.000 0.304 178 G HA3 0.447 4.408 3.960 0.002 0.000 0.304 178 G C -2.157 172.437 174.900 -0.510 0.000 1.314 178 G CA -0.472 43.977 45.100 -1.087 0.000 0.975 178 G HN 0.441 nan 8.290 nan 0.000 0.485 179 Y N 1.560 121.708 120.300 -0.253 0.000 2.400 179 Y HA 0.433 4.984 4.550 0.001 0.000 0.335 179 Y C -0.199 175.796 175.900 0.160 0.000 1.066 179 Y CA -1.548 56.519 58.100 -0.056 0.000 1.285 179 Y CB 0.449 38.880 38.460 -0.048 0.000 1.103 179 Y HN 0.654 nan 8.280 nan 0.000 0.490 180 F N 2.746 122.500 119.950 -0.327 0.000 2.773 180 F HA -0.266 4.262 4.527 0.001 0.000 0.251 180 F C 0.355 176.159 175.800 0.006 0.000 1.020 180 F CA 1.383 59.247 58.000 -0.227 0.000 0.924 180 F CB -1.405 37.350 39.000 -0.408 0.000 0.919 180 F HN 0.470 nan 8.300 nan 0.000 0.846 181 S N -2.267 113.573 115.700 0.234 0.000 2.843 181 S HA 0.915 5.385 4.470 0.002 0.000 0.301 181 S C -0.417 174.392 174.600 0.349 0.000 1.206 181 S CA -0.475 57.904 58.200 0.298 0.000 0.875 181 S CB 2.498 65.927 63.200 0.383 0.000 1.248 181 S HN 0.163 nan 8.310 nan 0.000 0.555 182 S N -1.327 114.422 115.700 0.082 0.000 2.632 182 S HA 1.024 5.495 4.470 0.002 0.000 0.289 182 S C -0.135 173.819 174.600 -1.076 0.000 1.115 182 S CA -0.163 57.775 58.200 -0.435 0.000 0.889 182 S CB 1.473 64.520 63.200 -0.254 0.000 1.116 182 S HN 1.703 nan 8.310 nan 0.000 0.486 183 G N 0.320 108.064 108.800 -1.761 0.000 2.313 183 G HA2 0.505 4.466 3.960 0.002 0.000 0.296 183 G HA3 0.505 4.466 3.960 0.002 0.000 0.296 183 G C -1.817 172.198 174.900 -1.476 0.000 1.356 183 G CA -0.547 43.500 45.100 -1.754 0.000 0.833 183 G HN 0.751 nan 8.290 nan 0.000 0.552 184 S N -1.321 113.915 115.700 -0.773 0.000 2.541 184 S HA 0.970 5.440 4.470 0.002 0.000 0.271 184 S C -0.416 174.248 174.600 0.106 0.000 1.133 184 S CA 0.078 58.164 58.200 -0.190 0.000 0.876 184 S CB 1.771 64.879 63.200 -0.155 0.000 1.105 184 S HN 2.173 nan 8.310 nan 0.000 0.470 185 A N 1.116 124.091 122.820 0.259 0.000 2.594 185 A HA 0.858 5.179 4.320 0.002 0.000 0.296 185 A C -1.114 176.528 177.584 0.098 0.000 1.061 185 A CA -0.631 51.574 52.037 0.280 0.000 0.689 185 A CB 1.760 21.090 19.000 0.550 0.000 1.280 185 A HN 0.714 nan 8.150 nan 0.000 0.406 186 S N 1.487 117.186 115.700 -0.002 0.000 2.736 186 S HA 0.691 5.162 4.470 0.002 0.000 0.285 186 S C -1.281 173.183 174.600 -0.227 0.000 1.163 186 S CA -0.489 57.617 58.200 -0.155 0.000 1.025 186 S CB 0.267 63.411 63.200 -0.092 0.000 1.030 186 S HN 0.619 nan 8.310 nan 0.000 0.486 187 I N 3.583 123.830 120.570 -0.538 0.000 2.582 187 I HA 0.430 4.601 4.170 0.002 0.000 0.292 187 I C -0.171 175.706 176.117 -0.400 0.000 1.066 187 I CA -0.476 60.546 61.300 -0.463 0.000 1.053 187 I CB 2.012 39.645 38.000 -0.612 0.000 1.241 187 I HN 0.496 nan 8.210 nan 0.000 0.421 188 T N 4.985 119.460 114.554 -0.131 0.000 2.786 188 T HA 0.589 4.940 4.350 0.002 0.000 0.283 188 T C -0.081 174.633 174.700 0.023 0.000 0.992 188 T CA -0.384 61.673 62.100 -0.072 0.000 0.954 188 T CB 1.856 70.696 68.868 -0.047 0.000 0.934 188 T HN 0.233 nan 8.240 nan 0.000 0.440 189 V N 3.357 123.256 119.914 -0.024 0.000 2.713 189 V HA 0.894 5.015 4.120 0.002 0.000 0.307 189 V C 0.227 176.300 176.094 -0.035 0.000 1.052 189 V CA -0.586 61.735 62.300 0.035 0.000 0.967 189 V CB 1.748 33.556 31.823 -0.025 0.000 1.019 189 V HN 1.102 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.853 115.700 0.255 0.000 2.498 190 S HA 0.000 4.471 4.470 0.002 0.000 0.327 190 S CA 0.000 58.449 58.200 0.415 0.000 1.107 190 S CB 0.000 63.366 63.200 0.276 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517