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 1uu6_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRSLCELYGY WSGNGYELLN NLWGKDTATS GWQCTYLDGT NNGGIQWSTA DATA SEQUENCE WEWQGAPDNV KSYPYVGKQI QRGRKISDIN SMRTSVSWTY DRTDIRANVA DATA SEQUENCE YDVFTARDPD HPNWGGDYEL MIWLARYGGI YPIGTFHSQV NLAGRTWDLW DATA SEQUENCE TGYNGNMRVY SFLPPSGDIR DFSCDIKDFF NYLERNHGYP AREQNLIVYQ DATA SEQUENCE VGTECFTGGP ARFTCRDFRA DLW 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.099 176.117 -0.031 0.000 1.063 2 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 2 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 3 R N 1.448 121.921 120.500 -0.044 0.000 2.673 3 R HA 0.652 4.993 4.340 0.002 0.000 0.281 3 R C -1.348 174.977 176.300 0.042 0.000 0.991 3 R CA -0.393 55.697 56.100 -0.018 0.000 0.896 3 R CB 2.401 32.639 30.300 -0.102 0.000 1.201 3 R HN -0.083 nan 8.270 nan 0.000 0.457 4 S N 3.343 119.075 115.700 0.054 0.000 2.566 4 S HA 0.468 4.939 4.470 0.002 0.000 0.324 4 S C 0.016 174.567 174.600 -0.081 0.000 1.081 4 S CA -0.635 57.561 58.200 -0.007 0.000 1.105 4 S CB 0.766 64.042 63.200 0.127 0.000 0.981 4 S HN 0.333 nan 8.310 nan 0.000 0.464 5 L N 3.348 124.464 121.223 -0.178 0.000 2.417 5 L HA 0.280 4.622 4.340 0.002 0.000 0.258 5 L C 1.127 177.935 176.870 -0.103 0.000 1.088 5 L CA -0.588 54.199 54.840 -0.088 0.000 0.975 5 L CB 0.019 42.035 42.059 -0.072 0.000 1.341 5 L HN 0.908 nan 8.230 nan 0.000 0.431 6 C N -1.811 117.478 119.300 -0.018 0.000 2.780 6 C HA 0.230 4.691 4.460 0.002 0.000 0.267 6 C C 1.020 176.182 174.990 0.288 0.000 1.266 6 C CA -0.459 58.620 59.018 0.101 0.000 1.709 6 C CB -0.206 27.609 27.740 0.125 0.000 1.975 6 C HN 0.556 nan 8.230 nan 0.000 0.582 7 E N 1.390 121.707 120.200 0.194 0.000 2.390 7 E HA 0.229 4.580 4.350 0.002 0.000 0.261 7 E C -0.332 176.406 176.600 0.229 0.000 1.076 7 E CA -0.260 56.287 56.400 0.246 0.000 0.905 7 E CB 0.820 30.617 29.700 0.163 0.000 0.984 7 E HN 0.452 nan 8.360 nan 0.000 0.427 8 L N 3.554 124.953 121.223 0.293 0.000 2.584 8 L HA -0.135 4.207 4.340 0.002 0.000 0.272 8 L C -0.430 176.457 176.870 0.027 0.000 1.195 8 L CA 0.494 55.355 54.840 0.035 0.000 0.920 8 L CB -0.838 41.283 42.059 0.103 0.000 1.173 8 L HN 0.473 nan 8.230 nan 0.000 0.489 9 Y N 1.602 121.947 120.300 0.075 0.000 4.177 9 Y HA -0.193 4.358 4.550 0.002 0.000 0.227 9 Y C 1.366 177.321 175.900 0.091 0.000 1.154 9 Y CA 0.714 58.855 58.100 0.069 0.000 1.887 9 Y CB -2.356 36.149 38.460 0.075 0.000 1.594 9 Y HN 0.799 nan 8.280 nan 0.000 0.668 10 G N -0.267 108.636 108.800 0.172 0.000 2.353 10 G HA2 0.226 4.187 3.960 0.002 0.000 0.239 10 G HA3 0.226 4.187 3.960 0.002 0.000 0.239 10 G C -0.903 174.115 174.900 0.197 0.000 1.295 10 G CA 0.195 45.391 45.100 0.160 0.000 0.884 10 G HN 0.411 nan 8.290 nan 0.000 0.537 11 Y N 1.780 122.122 120.300 0.071 0.000 2.492 11 Y HA 0.568 5.119 4.550 0.002 0.000 0.346 11 Y C -1.246 174.742 175.900 0.147 0.000 0.997 11 Y CA -1.741 56.401 58.100 0.070 0.000 1.025 11 Y CB 1.946 40.436 38.460 0.051 0.000 1.263 11 Y HN 0.709 nan 8.280 nan 0.000 0.454 12 W N 5.738 126.629 121.300 -0.681 0.000 2.936 12 W HA 0.733 5.394 4.660 0.002 0.000 0.338 12 W C -1.689 174.341 176.519 -0.815 0.000 1.121 12 W CA -0.608 56.413 57.345 -0.539 0.000 1.209 12 W CB 1.975 31.267 29.460 -0.280 0.000 1.420 12 W HN 0.710 nan 8.180 nan 0.000 0.516 13 S N 3.701 118.458 115.700 -1.572 0.000 2.556 13 S HA 0.962 5.434 4.470 0.002 0.000 0.271 13 S C -0.732 172.789 174.600 -1.798 0.000 1.135 13 S CA -0.299 56.977 58.200 -1.540 0.000 0.858 13 S CB 1.665 64.484 63.200 -0.636 0.000 1.114 13 S HN 1.536 nan 8.310 nan 0.000 0.468 14 G N 0.608 108.592 108.800 -1.359 0.000 2.377 14 G HA2 0.480 4.442 3.960 0.002 0.000 0.297 14 G HA3 0.480 4.442 3.960 0.002 0.000 0.297 14 G C -0.504 174.342 174.900 -0.090 0.000 1.547 14 G CA -0.397 44.359 45.100 -0.573 0.000 0.833 14 G HN 1.117 nan 8.290 nan 0.000 0.583 15 N N -0.859 117.870 118.700 0.049 0.000 2.714 15 N HA -0.240 4.501 4.740 0.002 0.000 0.250 15 N C 1.440 176.993 175.510 0.072 0.000 1.117 15 N CA 1.585 54.726 53.050 0.152 0.000 0.719 15 N CB -0.545 38.145 38.487 0.338 0.000 1.081 15 N HN 2.323 nan 8.380 nan 0.000 0.557 16 G N -1.889 106.879 108.800 -0.053 0.000 2.148 16 G HA2 -0.347 3.614 3.960 0.002 0.000 0.254 16 G HA3 -0.347 3.614 3.960 0.002 0.000 0.254 16 G C -0.232 174.508 174.900 -0.266 0.000 0.981 16 G CA 0.813 45.810 45.100 -0.172 0.000 0.670 16 G HN 0.508 nan 8.290 nan 0.000 0.528 17 Y N 0.292 120.590 120.300 -0.003 0.000 2.630 17 Y HA 0.667 5.219 4.550 0.002 0.000 0.337 17 Y C 0.455 176.307 175.900 -0.079 0.000 1.051 17 Y CA -0.578 57.558 58.100 0.059 0.000 1.121 17 Y CB 1.517 40.115 38.460 0.230 0.000 1.299 17 Y HN 0.413 nan 8.280 nan 0.000 0.498 18 E N 0.592 120.906 120.200 0.191 0.000 2.413 18 E HA 0.676 5.027 4.350 0.002 0.000 0.277 18 E C -2.302 174.310 176.600 0.020 0.000 0.958 18 E CA -1.141 55.245 56.400 -0.025 0.000 0.779 18 E CB 2.711 32.405 29.700 -0.010 0.000 1.278 18 E HN 0.427 nan 8.360 nan 0.000 0.456 19 L N 1.762 122.908 121.223 -0.128 0.000 2.436 19 L HA 0.593 4.934 4.340 0.002 0.000 0.268 19 L C -2.100 174.557 176.870 -0.355 0.000 0.974 19 L CA -0.744 53.912 54.840 -0.306 0.000 0.826 19 L CB 1.991 43.923 42.059 -0.212 0.000 1.291 19 L HN 0.695 nan 8.230 nan 0.000 0.406 20 L N 4.408 125.293 121.223 -0.563 0.000 2.438 20 L HA 0.481 4.822 4.340 0.002 0.000 0.270 20 L C -0.494 176.163 176.870 -0.356 0.000 0.972 20 L CA -0.149 54.465 54.840 -0.376 0.000 0.831 20 L CB 1.916 43.685 42.059 -0.482 0.000 1.273 20 L HN 0.715 nan 8.230 nan 0.000 0.405 21 N N 4.022 122.629 118.700 -0.156 0.000 2.819 21 N HA 0.018 4.759 4.740 0.002 0.000 0.284 21 N C -0.467 174.953 175.510 -0.150 0.000 1.196 21 N CA 0.040 52.995 53.050 -0.158 0.000 1.114 21 N CB 0.038 38.449 38.487 -0.128 0.000 1.437 21 N HN 0.693 nan 8.380 nan 0.000 0.518 22 N N 4.216 122.842 118.700 -0.123 0.000 3.124 22 N HA 0.049 4.790 4.740 0.002 0.000 0.284 22 N C -0.158 175.340 175.510 -0.019 0.000 1.209 22 N CA -0.402 52.694 53.050 0.076 0.000 1.149 22 N CB 0.267 38.869 38.487 0.191 0.000 1.434 22 N HN 0.487 nan 8.380 nan 0.000 0.529 23 L N 3.100 124.132 121.223 -0.317 0.000 2.727 23 L HA 0.153 4.494 4.340 0.002 0.000 0.237 23 L C 1.630 178.270 176.870 -0.383 0.000 1.370 23 L CA -0.677 53.902 54.840 -0.435 0.000 1.248 23 L CB -0.659 41.086 42.059 -0.523 0.000 1.556 23 L HN 0.598 nan 8.230 nan 0.000 0.420 24 W N 0.134 121.329 121.300 -0.174 0.000 2.465 24 W HA 0.033 4.694 4.660 0.002 0.000 0.268 24 W C 0.811 177.265 176.519 -0.107 0.000 1.242 24 W CA 0.674 58.015 57.345 -0.007 0.000 1.248 24 W CB -0.368 29.172 29.460 0.134 0.000 1.118 24 W HN 0.403 nan 8.180 nan 0.000 0.587 25 G N 1.520 109.850 108.800 -0.783 0.000 3.502 25 G HA2 -0.011 3.951 3.960 0.002 0.000 0.267 25 G HA3 -0.011 3.951 3.960 0.002 0.000 0.267 25 G C 1.321 175.838 174.900 -0.637 0.000 1.090 25 G CA 0.111 44.744 45.100 -0.779 0.000 0.795 25 G HN 0.249 nan 8.290 nan 0.000 0.535 26 K N 0.097 120.153 120.400 -0.574 0.000 2.283 26 K HA 0.000 4.321 4.320 0.002 0.000 0.202 26 K C 1.146 177.602 176.600 -0.240 0.000 1.048 26 K CA 1.283 57.222 56.287 -0.579 0.000 0.948 26 K CB 0.072 32.332 32.500 -0.400 0.000 0.742 26 K HN 0.026 nan 8.250 nan 0.000 0.458 27 D N 0.864 121.180 120.400 -0.140 0.000 2.348 27 D HA -0.082 4.560 4.640 0.002 0.000 0.216 27 D C 1.249 177.513 176.300 -0.060 0.000 0.970 27 D CA 1.603 55.578 54.000 -0.041 0.000 0.889 27 D CB 0.041 40.839 40.800 -0.003 0.000 0.912 27 D HN 0.623 nan 8.370 nan 0.000 0.524 28 T N -2.102 112.369 114.554 -0.138 0.000 3.113 28 T HA 0.281 4.632 4.350 0.002 0.000 0.256 28 T C 0.940 175.584 174.700 -0.093 0.000 1.131 28 T CA -0.116 61.915 62.100 -0.115 0.000 1.074 28 T CB 0.160 68.935 68.868 -0.155 0.000 0.944 28 T HN 0.030 nan 8.240 nan 0.000 0.516 29 A N 1.850 124.607 122.820 -0.106 0.000 2.388 29 A HA 0.525 4.846 4.320 0.002 0.000 0.257 29 A C 1.601 179.248 177.584 0.105 0.000 1.095 29 A CA -0.005 52.046 52.037 0.023 0.000 0.791 29 A CB 0.488 19.565 19.000 0.128 0.000 1.029 29 A HN 0.469 nan 8.150 nan 0.000 0.489 30 T N -1.284 113.347 114.554 0.128 0.000 3.054 30 T HA 0.288 4.639 4.350 0.002 0.000 0.259 30 T C 0.615 175.403 174.700 0.146 0.000 1.092 30 T CA 0.772 62.942 62.100 0.116 0.000 1.121 30 T CB -0.506 68.416 68.868 0.090 0.000 0.912 30 T HN 1.594 nan 8.240 nan 0.000 0.489 31 S N -1.173 114.654 115.700 0.211 0.000 2.587 31 S HA 0.711 5.182 4.470 0.002 0.000 0.269 31 S C -0.253 174.525 174.600 0.296 0.000 1.154 31 S CA -0.328 57.997 58.200 0.207 0.000 0.824 31 S CB 1.465 64.742 63.200 0.128 0.000 1.118 31 S HN 1.509 nan 8.310 nan 0.000 0.462 32 G N 0.105 109.018 108.800 0.188 0.000 2.371 32 G HA2 0.299 4.261 3.960 0.002 0.000 0.663 32 G HA3 0.299 4.261 3.960 0.002 0.000 0.663 32 G C -1.389 173.411 174.900 -0.166 0.000 1.311 32 G CA -0.313 44.760 45.100 -0.044 0.000 0.985 32 G HN 1.383 nan 8.290 nan 0.000 0.566 33 W N -0.423 120.320 121.300 -0.928 0.000 2.895 33 W HA 0.667 5.329 4.660 0.002 0.000 0.377 33 W C -1.578 174.495 176.519 -0.742 0.000 1.191 33 W CA -0.290 56.582 57.345 -0.790 0.000 1.179 33 W CB 1.670 30.969 29.460 -0.269 0.000 1.469 33 W HN 1.089 nan 8.180 nan 0.000 0.577 34 Q N 1.995 121.312 119.800 -0.806 0.000 2.386 34 Q HA 0.479 4.820 4.340 0.002 0.000 0.274 34 Q C -2.041 173.764 176.000 -0.324 0.000 1.011 34 Q CA -0.322 55.244 55.803 -0.395 0.000 0.867 34 Q CB 2.271 30.863 28.738 -0.243 0.000 1.409 34 Q HN 0.519 nan 8.270 nan 0.000 0.395 35 C N 1.818 121.060 119.300 -0.097 0.000 2.634 35 C HA 0.878 5.339 4.460 0.002 0.000 0.313 35 C C -0.759 174.078 174.990 -0.255 0.000 1.198 35 C CA 0.013 58.911 59.018 -0.199 0.000 1.605 35 C CB 1.825 29.410 27.740 -0.259 0.000 2.196 35 C HN 0.870 nan 8.230 nan 0.000 0.486 36 T N 4.027 118.374 114.554 -0.345 0.000 2.807 36 T HA 0.571 4.923 4.350 0.002 0.000 0.279 36 T C -1.588 172.909 174.700 -0.339 0.000 0.993 36 T CA 0.046 62.045 62.100 -0.168 0.000 0.970 36 T CB 0.708 69.532 68.868 -0.074 0.000 0.950 36 T HN 0.566 nan 8.240 nan 0.000 0.441 37 Y N 1.850 122.225 120.300 0.125 0.000 2.364 37 Y HA 0.563 5.114 4.550 0.002 0.000 0.340 37 Y C -0.205 175.719 175.900 0.040 0.000 0.975 37 Y CA -1.281 56.850 58.100 0.052 0.000 1.089 37 Y CB 1.329 39.809 38.460 0.034 0.000 1.192 37 Y HN 0.432 nan 8.280 nan 0.000 0.454 38 L N 4.132 125.378 121.223 0.038 0.000 2.283 38 L HA 0.345 4.686 4.340 0.002 0.000 0.287 38 L C 0.324 177.151 176.870 -0.071 0.000 1.073 38 L CA 0.402 55.162 54.840 -0.134 0.000 0.822 38 L CB 0.285 42.043 42.059 -0.502 0.000 1.186 38 L HN 0.662 nan 8.230 nan 0.000 0.436 39 D N 3.563 123.949 120.400 -0.022 0.000 2.301 39 D HA 0.263 4.905 4.640 0.002 0.000 0.206 39 D C 0.655 176.916 176.300 -0.066 0.000 0.979 39 D CA 0.989 54.968 54.000 -0.035 0.000 0.874 39 D CB 0.720 41.504 40.800 -0.028 0.000 0.968 39 D HN 0.640 nan 8.370 nan 0.000 0.510 40 G N -0.572 108.175 108.800 -0.088 0.000 2.489 40 G HA2 0.365 4.326 3.960 0.002 0.000 0.291 40 G HA3 0.365 4.326 3.960 0.002 0.000 0.291 40 G C -0.763 174.082 174.900 -0.091 0.000 1.487 40 G CA -0.404 44.650 45.100 -0.078 0.000 0.795 40 G HN -0.066 nan 8.290 nan 0.000 0.513 41 T N -0.956 113.569 114.554 -0.047 0.000 3.483 41 T HA 0.343 4.694 4.350 0.002 0.000 0.258 41 T C -0.235 174.488 174.700 0.038 0.000 1.013 41 T CA -0.753 61.348 62.100 0.003 0.000 1.078 41 T CB -0.253 68.662 68.868 0.078 0.000 1.111 41 T HN 0.313 nan 8.240 nan 0.000 0.538 42 N N 3.116 121.828 118.700 0.020 0.000 2.529 42 N HA 0.268 5.009 4.740 0.002 0.000 0.278 42 N C 0.230 175.763 175.510 0.038 0.000 1.146 42 N CA -0.126 52.941 53.050 0.028 0.000 0.980 42 N CB 0.363 38.858 38.487 0.014 0.000 1.124 42 N HN 0.364 nan 8.380 nan 0.000 0.458 43 N N 0.797 119.524 118.700 0.046 0.000 2.758 43 N HA -0.187 4.554 4.740 0.002 0.000 0.248 43 N C 0.727 176.276 175.510 0.066 0.000 1.076 43 N CA 1.097 54.176 53.050 0.049 0.000 0.696 43 N CB -1.414 37.094 38.487 0.036 0.000 0.979 43 N HN 0.964 nan 8.380 nan 0.000 0.550 44 G N -2.298 106.558 108.800 0.094 0.000 2.168 44 G HA2 -0.204 3.757 3.960 0.002 0.000 0.263 44 G HA3 -0.204 3.757 3.960 0.002 0.000 0.263 44 G C 0.489 175.489 174.900 0.166 0.000 0.977 44 G CA 1.043 46.228 45.100 0.143 0.000 0.659 44 G HN 0.999 nan 8.290 nan 0.000 0.533 45 G N -1.295 107.543 108.800 0.063 0.000 3.013 45 G HA2 0.738 4.700 3.960 0.002 0.000 0.278 45 G HA3 0.738 4.700 3.960 0.002 0.000 0.278 45 G C -0.881 173.940 174.900 -0.131 0.000 1.353 45 G CA -0.868 44.193 45.100 -0.065 0.000 1.043 45 G HN 0.433 nan 8.290 nan 0.000 0.523 46 I N 0.078 120.562 120.570 -0.143 0.000 2.498 46 I HA 0.381 4.553 4.170 0.002 0.000 0.290 46 I C -0.996 175.202 176.117 0.135 0.000 1.032 46 I CA -0.767 60.501 61.300 -0.054 0.000 1.073 46 I CB 1.717 39.640 38.000 -0.129 0.000 1.251 46 I HN 0.375 nan 8.210 nan 0.000 0.426 47 Q N 6.498 126.355 119.800 0.095 0.000 2.322 47 Q HA 0.628 4.969 4.340 0.002 0.000 0.265 47 Q C -0.972 175.132 176.000 0.174 0.000 0.985 47 Q CA -0.344 55.519 55.803 0.100 0.000 0.849 47 Q CB 2.525 31.267 28.738 0.008 0.000 1.274 47 Q HN 0.632 nan 8.270 nan 0.000 0.449 48 W N -0.281 120.967 121.300 -0.086 0.000 3.005 48 W HA 0.838 5.499 4.660 0.002 0.000 0.343 48 W C -1.539 174.957 176.519 -0.038 0.000 1.243 48 W CA -0.927 56.376 57.345 -0.069 0.000 1.186 48 W CB 0.669 30.080 29.460 -0.081 0.000 1.453 48 W HN 0.504 nan 8.180 nan 0.000 0.575 49 S N 0.443 116.229 115.700 0.142 0.000 2.596 49 S HA 0.671 5.142 4.470 0.002 0.000 0.270 49 S C -1.297 173.484 174.600 0.302 0.000 1.155 49 S CA -0.520 57.663 58.200 -0.029 0.000 0.827 49 S CB 2.313 65.505 63.200 -0.013 0.000 1.130 49 S HN 0.602 nan 8.310 nan 0.000 0.467 50 T N 0.548 115.255 114.554 0.256 0.000 3.032 50 T HA 0.717 5.069 4.350 0.002 0.000 0.312 50 T C -1.529 173.391 174.700 0.367 0.000 1.078 50 T CA -0.310 62.003 62.100 0.355 0.000 1.028 50 T CB 1.106 70.180 68.868 0.343 0.000 1.091 50 T HN 0.898 nan 8.240 nan 0.000 0.457 51 A N 5.028 128.067 122.820 0.365 0.000 2.337 51 A HA 0.950 5.271 4.320 0.002 0.000 0.329 51 A C -0.931 176.825 177.584 0.287 0.000 1.146 51 A CA -0.766 51.428 52.037 0.260 0.000 0.800 51 A CB 1.029 20.158 19.000 0.216 0.000 1.220 51 A HN 0.882 nan 8.150 nan 0.000 0.472 52 W N 1.140 122.431 121.300 -0.015 0.000 3.153 52 W HA 0.658 5.319 4.660 0.002 0.000 0.316 52 W C -1.483 174.910 176.519 -0.210 0.000 1.255 52 W CA -0.536 56.695 57.345 -0.190 0.000 1.192 52 W CB 0.613 29.981 29.460 -0.153 0.000 1.400 52 W HN 0.942 nan 8.180 nan 0.000 0.568 53 E N 0.764 120.877 120.200 -0.146 0.000 2.304 53 E HA 0.592 4.943 4.350 0.002 0.000 0.277 53 E C -2.241 174.255 176.600 -0.173 0.000 0.898 53 E CA -0.650 55.692 56.400 -0.097 0.000 0.764 53 E CB 2.175 31.803 29.700 -0.120 0.000 1.216 53 E HN 0.482 nan 8.360 nan 0.000 0.419 54 W N 1.468 122.987 121.300 0.365 0.000 3.022 54 W HA 0.372 5.034 4.660 0.002 0.000 0.335 54 W C -0.414 176.209 176.519 0.174 0.000 1.133 54 W CA -0.579 56.905 57.345 0.232 0.000 1.219 54 W CB 2.502 32.067 29.460 0.174 0.000 1.409 54 W HN 0.392 nan 8.180 nan 0.000 0.507 55 Q N 1.360 121.399 119.800 0.399 0.000 2.433 55 Q HA 0.745 5.086 4.340 0.002 0.000 0.279 55 Q C -0.134 175.982 176.000 0.194 0.000 1.105 55 Q CA -1.041 54.910 55.803 0.246 0.000 0.815 55 Q CB 2.565 31.407 28.738 0.173 0.000 1.403 55 Q HN 0.786 nan 8.270 nan 0.000 0.435 56 G N 0.209 109.089 108.800 0.134 0.000 2.712 56 G HA2 0.205 4.167 3.960 0.002 0.000 0.686 56 G HA3 0.205 4.167 3.960 0.002 0.000 0.686 56 G C -0.184 174.753 174.900 0.062 0.000 1.181 56 G CA -0.203 44.949 45.100 0.087 0.000 0.762 56 G HN 1.476 nan 8.290 nan 0.000 0.641 57 A N 1.328 124.177 122.820 0.048 0.000 2.251 57 A HA 0.040 4.361 4.320 0.002 0.000 0.283 57 A C -0.101 177.524 177.584 0.068 0.000 1.415 57 A CA 1.639 53.698 52.037 0.036 0.000 0.742 57 A CB -0.862 18.132 19.000 -0.009 0.000 1.151 57 A HN 1.513 nan 8.150 nan 0.000 0.354 58 P HA -0.059 nan 4.420 nan 0.000 0.225 58 P C 0.499 177.912 177.300 0.188 0.000 1.148 58 P CA 1.329 64.508 63.100 0.132 0.000 0.779 58 P CB 0.144 31.899 31.700 0.092 0.000 0.780 59 D N -1.223 119.284 120.400 0.178 0.000 2.349 59 D HA 0.055 4.697 4.640 0.002 0.000 0.214 59 D C 0.368 176.850 176.300 0.303 0.000 1.063 59 D CA 0.261 54.408 54.000 0.245 0.000 0.847 59 D CB -0.179 40.716 40.800 0.158 0.000 0.933 59 D HN 0.182 nan 8.370 nan 0.000 0.513 60 N N 0.712 119.509 118.700 0.162 0.000 2.419 60 N HA 0.152 4.894 4.740 0.002 0.000 0.277 60 N C -0.391 174.889 175.510 -0.383 0.000 1.006 60 N CA -0.320 52.690 53.050 -0.067 0.000 0.923 60 N CB 2.671 41.081 38.487 -0.129 0.000 1.140 60 N HN -0.195 nan 8.380 nan 0.000 0.488 61 V N 3.860 123.333 119.914 -0.736 0.000 2.585 61 V HA -0.027 4.095 4.120 0.002 0.000 0.296 61 V C 1.530 176.892 176.094 -1.221 0.000 1.035 61 V CA 0.306 61.864 62.300 -1.238 0.000 1.084 61 V CB 0.746 31.964 31.823 -1.009 0.000 0.953 61 V HN 0.547 nan 8.190 nan 0.000 0.483 62 K N 2.657 122.329 120.400 -1.212 0.000 2.211 62 K HA 0.145 4.466 4.320 0.002 0.000 0.201 62 K C 0.707 176.502 176.600 -1.341 0.000 1.052 62 K CA 0.774 56.234 56.287 -1.377 0.000 0.973 62 K CB 0.239 31.569 32.500 -1.950 0.000 0.766 62 K HN 0.839 nan 8.250 nan 0.000 0.466 63 S N -1.031 113.997 115.700 -1.119 0.000 2.565 63 S HA 0.447 4.918 4.470 0.002 0.000 0.269 63 S C -1.682 172.718 174.600 -0.332 0.000 1.153 63 S CA -0.912 56.863 58.200 -0.709 0.000 0.835 63 S CB 1.270 64.190 63.200 -0.466 0.000 1.122 63 S HN 0.148 nan 8.310 nan 0.000 0.462 64 Y N 1.406 121.633 120.300 -0.122 0.000 2.513 64 Y HA 0.496 5.047 4.550 0.002 0.000 0.341 64 Y C -3.214 172.735 175.900 0.081 0.000 1.075 64 Y CA -2.028 56.081 58.100 0.015 0.000 1.190 64 Y CB 1.085 39.679 38.460 0.224 0.000 1.111 64 Y HN 0.500 nan 8.280 nan 0.000 0.644 65 P HA 0.145 nan 4.420 nan 0.000 0.268 65 P C -1.411 175.603 177.300 -0.476 0.000 1.205 65 P CA 0.753 63.673 63.100 -0.301 0.000 0.771 65 P CB 0.258 31.899 31.700 -0.099 0.000 0.858 66 Y N 0.271 120.194 120.300 -0.628 0.000 2.597 66 Y HA 0.694 5.245 4.550 0.002 0.000 0.340 66 Y C -1.566 173.772 175.900 -0.937 0.000 1.097 66 Y CA -1.789 55.835 58.100 -0.794 0.000 1.037 66 Y CB 0.637 38.669 38.460 -0.714 0.000 1.305 66 Y HN 0.203 nan 8.280 nan 0.000 0.463 67 V N 2.052 121.522 119.914 -0.741 0.000 2.483 67 V HA 0.939 5.060 4.120 0.002 0.000 0.295 67 V C -0.105 175.882 176.094 -0.180 0.000 1.035 67 V CA 0.034 61.975 62.300 -0.597 0.000 0.896 67 V CB 0.988 32.273 31.823 -0.896 0.000 0.986 67 V HN 1.268 nan 8.190 nan 0.000 0.447 68 G N 4.397 113.268 108.800 0.118 0.000 2.482 68 G HA2 0.533 4.494 3.960 0.002 0.000 0.317 68 G HA3 0.533 4.494 3.960 0.002 0.000 0.317 68 G C -1.285 173.773 174.900 0.265 0.000 1.241 68 G CA -0.908 44.291 45.100 0.165 0.000 0.967 68 G HN 0.772 nan 8.290 nan 0.000 0.482 69 K N 1.373 121.856 120.400 0.138 0.000 2.276 69 K HA 0.250 4.571 4.320 0.002 0.000 0.285 69 K C 0.552 177.149 176.600 -0.005 0.000 1.062 69 K CA -0.176 56.083 56.287 -0.047 0.000 0.918 69 K CB 0.442 32.711 32.500 -0.385 0.000 1.055 69 K HN 0.514 nan 8.250 nan 0.000 0.477 70 Q N 3.416 123.197 119.800 -0.033 0.000 2.337 70 Q HA 0.255 4.596 4.340 0.002 0.000 0.270 70 Q C -0.114 175.897 176.000 0.019 0.000 1.002 70 Q CA -0.073 55.738 55.803 0.012 0.000 0.888 70 Q CB 0.430 29.161 28.738 -0.012 0.000 1.222 70 Q HN 0.649 nan 8.270 nan 0.000 0.400 71 I N -1.737 118.865 120.570 0.054 0.000 2.828 71 I HA 0.379 4.550 4.170 0.002 0.000 0.302 71 I C -0.855 175.286 176.117 0.039 0.000 1.101 71 I CA -1.141 60.196 61.300 0.062 0.000 1.031 71 I CB 1.995 40.060 38.000 0.107 0.000 1.231 71 I HN 0.448 nan 8.210 nan 0.000 0.427 72 Q N 3.259 123.077 119.800 0.030 0.000 2.261 72 Q HA 0.456 4.797 4.340 0.002 0.000 0.252 72 Q C -0.539 175.469 176.000 0.014 0.000 0.915 72 Q CA -0.578 55.236 55.803 0.018 0.000 0.915 72 Q CB 0.995 29.742 28.738 0.015 0.000 1.204 72 Q HN 0.639 nan 8.270 nan 0.000 0.421 73 R N 1.325 121.829 120.500 0.007 0.000 2.641 73 R HA 0.279 4.620 4.340 0.002 0.000 0.269 73 R C 0.611 176.909 176.300 -0.003 0.000 1.074 73 R CA 0.804 56.905 56.100 0.001 0.000 1.133 73 R CB 0.428 30.726 30.300 -0.004 0.000 1.029 73 R HN 1.035 nan 8.270 nan 0.000 0.488 74 G N 1.400 110.195 108.800 -0.008 0.000 2.131 74 G HA2 -0.280 3.682 3.960 0.002 0.000 0.223 74 G HA3 -0.280 3.682 3.960 0.002 0.000 0.223 74 G C -0.149 174.741 174.900 -0.018 0.000 0.990 74 G CA -0.343 44.749 45.100 -0.012 0.000 0.671 74 G HN 0.510 nan 8.290 nan 0.000 0.521 75 R N 0.846 121.333 120.500 -0.022 0.000 2.198 75 R HA 0.341 4.682 4.340 0.002 0.000 0.339 75 R C 0.181 176.446 176.300 -0.059 0.000 1.020 75 R CA -0.717 55.363 56.100 -0.034 0.000 0.864 75 R CB 0.826 31.109 30.300 -0.029 0.000 1.105 75 R HN -0.004 nan 8.270 nan 0.000 0.463 76 K N 3.094 123.456 120.400 -0.063 0.000 2.382 76 K HA 0.035 4.356 4.320 0.002 0.000 0.275 76 K C 1.508 178.030 176.600 -0.129 0.000 1.009 76 K CA -0.170 56.064 56.287 -0.088 0.000 0.970 76 K CB 0.761 33.216 32.500 -0.075 0.000 0.934 76 K HN 0.435 nan 8.250 nan 0.000 0.479 77 I N 1.729 122.187 120.570 -0.187 0.000 2.264 77 I HA -0.282 3.889 4.170 0.002 0.000 0.248 77 I C 2.183 178.183 176.117 -0.196 0.000 1.111 77 I CA 1.550 62.674 61.300 -0.294 0.000 1.382 77 I CB -1.390 36.341 38.000 -0.448 0.000 1.060 77 I HN 0.587 nan 8.210 nan 0.000 0.418 78 S N 0.055 115.678 115.700 -0.129 0.000 2.442 78 S HA -0.148 4.323 4.470 0.002 0.000 0.236 78 S C 1.286 175.848 174.600 -0.063 0.000 1.007 78 S CA 1.101 59.253 58.200 -0.081 0.000 0.965 78 S CB -0.293 62.866 63.200 -0.068 0.000 0.773 78 S HN 0.380 nan 8.310 nan 0.000 0.504 79 D N 0.828 121.187 120.400 -0.067 0.000 2.340 79 D HA 0.355 4.997 4.640 0.002 0.000 0.217 79 D C -0.159 176.119 176.300 -0.038 0.000 1.081 79 D CA 0.026 54.001 54.000 -0.040 0.000 0.842 79 D CB 0.138 40.919 40.800 -0.033 0.000 0.934 79 D HN 0.465 nan 8.370 nan 0.000 0.511 80 I N 1.347 121.872 120.570 -0.074 0.000 2.312 80 I HA 0.095 4.266 4.170 0.002 0.000 0.290 80 I C 1.524 177.593 176.117 -0.080 0.000 1.008 80 I CA -0.350 60.900 61.300 -0.083 0.000 1.226 80 I CB 1.467 39.379 38.000 -0.147 0.000 1.371 80 I HN -0.191 nan 8.210 nan 0.000 0.468 81 N N 3.305 121.979 118.700 -0.042 0.000 2.250 81 N HA -0.058 4.683 4.740 0.002 0.000 0.181 81 N C 0.285 175.718 175.510 -0.129 0.000 1.017 81 N CA 0.727 53.763 53.050 -0.022 0.000 0.866 81 N CB 0.536 39.094 38.487 0.118 0.000 0.985 81 N HN 0.582 nan 8.380 nan 0.000 0.429 82 S N -0.488 115.008 115.700 -0.339 0.000 2.533 82 S HA 0.516 4.987 4.470 0.002 0.000 0.271 82 S C -1.343 172.903 174.600 -0.589 0.000 1.143 82 S CA -0.615 57.274 58.200 -0.518 0.000 0.891 82 S CB 1.151 63.858 63.200 -0.821 0.000 1.105 82 S HN 0.118 nan 8.310 nan 0.000 0.468 83 M N 4.174 123.526 119.600 -0.412 0.000 2.126 83 M HA 0.361 4.842 4.480 0.002 0.000 0.217 83 M C -0.498 175.689 176.300 -0.188 0.000 0.873 83 M CA -0.242 54.871 55.300 -0.310 0.000 0.707 83 M CB 1.182 33.545 32.600 -0.396 0.000 1.515 83 M HN 0.401 nan 8.290 nan 0.000 0.369 84 R N 0.791 121.141 120.500 -0.250 0.000 2.340 84 R HA 0.581 4.922 4.340 0.002 0.000 0.300 84 R C 0.028 176.325 176.300 -0.006 0.000 1.069 84 R CA 0.065 56.084 56.100 -0.135 0.000 0.984 84 R CB 1.460 31.674 30.300 -0.142 0.000 1.003 84 R HN 0.309 nan 8.270 nan 0.000 0.459 85 T N 0.658 115.212 114.554 -0.000 0.000 2.889 85 T HA 0.449 4.800 4.350 0.002 0.000 0.315 85 T C -1.409 173.329 174.700 0.064 0.000 1.291 85 T CA -0.641 61.493 62.100 0.056 0.000 1.028 85 T CB 1.353 70.368 68.868 0.244 0.000 1.235 85 T HN 0.632 nan 8.240 nan 0.000 0.491 86 S N 1.679 117.441 115.700 0.103 0.000 2.569 86 S HA 0.882 5.353 4.470 0.002 0.000 0.280 86 S C -1.330 173.476 174.600 0.343 0.000 1.111 86 S CA -0.798 57.515 58.200 0.187 0.000 0.887 86 S CB 1.728 64.983 63.200 0.091 0.000 1.095 86 S HN 1.003 nan 8.310 nan 0.000 0.476 87 V N 0.856 121.048 119.914 0.463 0.000 2.932 87 V HA 0.838 4.959 4.120 0.002 0.000 0.307 87 V C -1.173 175.180 176.094 0.431 0.000 1.147 87 V CA -0.160 62.458 62.300 0.530 0.000 0.951 87 V CB 2.229 34.460 31.823 0.681 0.000 1.031 87 V HN 1.203 nan 8.190 nan 0.000 0.426 88 S N 7.500 123.389 115.700 0.315 0.000 2.561 88 S HA 0.862 5.333 4.470 0.002 0.000 0.303 88 S C -1.306 173.369 174.600 0.125 0.000 1.110 88 S CA -0.512 57.779 58.200 0.151 0.000 1.034 88 S CB 0.939 64.176 63.200 0.063 0.000 1.010 88 S HN 1.025 nan 8.310 nan 0.000 0.482 89 W N 2.363 123.631 121.300 -0.053 0.000 3.075 89 W HA 0.693 5.354 4.660 0.002 0.000 0.334 89 W C -1.541 174.874 176.519 -0.174 0.000 1.243 89 W CA -0.852 56.342 57.345 -0.251 0.000 1.170 89 W CB 0.544 29.842 29.460 -0.271 0.000 1.452 89 W HN 0.704 nan 8.180 nan 0.000 0.572 90 T N -1.014 113.516 114.554 -0.040 0.000 2.900 90 T HA 0.593 4.944 4.350 0.002 0.000 0.303 90 T C -2.045 172.810 174.700 0.258 0.000 1.142 90 T CA -0.443 61.668 62.100 0.019 0.000 1.007 90 T CB 2.739 71.547 68.868 -0.100 0.000 1.156 90 T HN 0.402 nan 8.240 nan 0.000 0.490 91 Y N 1.483 122.033 120.300 0.418 0.000 2.409 91 Y HA 0.369 4.920 4.550 0.002 0.000 0.339 91 Y C 1.123 177.102 175.900 0.131 0.000 1.033 91 Y CA -0.814 57.500 58.100 0.358 0.000 1.094 91 Y CB 1.904 40.697 38.460 0.555 0.000 1.210 91 Y HN 0.898 nan 8.280 nan 0.000 0.456 92 D N 1.524 122.086 120.400 0.270 0.000 2.347 92 D HA -0.023 4.618 4.640 0.002 0.000 0.215 92 D C -0.034 176.299 176.300 0.056 0.000 0.976 92 D CA 0.534 54.594 54.000 0.099 0.000 0.884 92 D CB 0.306 41.123 40.800 0.029 0.000 0.915 92 D HN 0.610 nan 8.370 nan 0.000 0.526 93 R N -1.982 118.562 120.500 0.074 0.000 2.692 93 R HA 0.458 4.799 4.340 0.002 0.000 0.269 93 R C -0.426 175.743 176.300 -0.217 0.000 1.030 93 R CA -0.518 55.540 56.100 -0.070 0.000 0.882 93 R CB 0.307 30.548 30.300 -0.097 0.000 1.250 93 R HN -0.093 nan 8.270 nan 0.000 0.465 94 T N -3.718 110.624 114.554 -0.353 0.000 3.043 94 T HA 0.047 4.399 4.350 0.002 0.000 0.272 94 T C 0.093 174.541 174.700 -0.419 0.000 0.990 94 T CA -0.081 61.587 62.100 -0.720 0.000 0.897 94 T CB -0.142 68.165 68.868 -0.934 0.000 1.111 94 T HN 0.668 nan 8.240 nan 0.000 0.529 95 D N 3.125 123.385 120.400 -0.232 0.000 2.801 95 D HA 0.247 4.888 4.640 0.002 0.000 0.232 95 D C 0.501 176.749 176.300 -0.087 0.000 1.128 95 D CA -0.509 53.414 54.000 -0.128 0.000 1.003 95 D CB -0.602 40.142 40.800 -0.093 0.000 1.110 95 D HN 0.800 nan 8.370 nan 0.000 0.477 96 I N -4.264 116.270 120.570 -0.060 0.000 2.994 96 I HA 0.523 4.694 4.170 0.002 0.000 0.306 96 I C -0.868 175.324 176.117 0.125 0.000 1.195 96 I CA -1.523 59.809 61.300 0.052 0.000 1.001 96 I CB 2.171 40.191 38.000 0.034 0.000 1.244 96 I HN -0.322 nan 8.210 nan 0.000 0.437 97 R N 2.879 123.494 120.500 0.191 0.000 2.230 97 R HA 0.812 5.153 4.340 0.002 0.000 0.337 97 R C -0.698 175.727 176.300 0.209 0.000 1.063 97 R CA -0.311 55.837 56.100 0.081 0.000 0.935 97 R CB 1.292 31.582 30.300 -0.015 0.000 1.121 97 R HN 0.861 nan 8.270 nan 0.000 0.486 98 A N 2.820 125.715 122.820 0.125 0.000 2.597 98 A HA 0.416 4.737 4.320 0.002 0.000 0.292 98 A C -1.586 175.940 177.584 -0.096 0.000 1.057 98 A CA -1.096 51.030 52.037 0.150 0.000 0.674 98 A CB 1.410 20.549 19.000 0.232 0.000 1.278 98 A HN 0.720 nan 8.150 nan 0.000 0.416 99 N N -0.865 117.700 118.700 -0.225 0.000 2.701 99 N HA 0.742 5.483 4.740 0.002 0.000 0.290 99 N C -1.398 173.834 175.510 -0.464 0.000 1.338 99 N CA -0.734 52.023 53.050 -0.489 0.000 0.799 99 N CB 1.493 39.410 38.487 -0.950 0.000 1.491 99 N HN 0.584 nan 8.380 nan 0.000 0.540 100 V N -1.000 118.578 119.914 -0.561 0.000 2.540 100 V HA 0.927 5.048 4.120 0.002 0.000 0.302 100 V C -0.624 175.187 176.094 -0.472 0.000 1.035 100 V CA -0.539 61.384 62.300 -0.630 0.000 0.873 100 V CB 0.621 31.818 31.823 -1.043 0.000 0.992 100 V HN 1.138 nan 8.190 nan 0.000 0.428 101 A N 3.578 126.176 122.820 -0.370 0.000 2.566 101 A HA 0.766 5.087 4.320 0.002 0.000 0.297 101 A C -1.625 175.900 177.584 -0.098 0.000 1.059 101 A CA -0.565 51.333 52.037 -0.232 0.000 0.691 101 A CB 0.970 19.673 19.000 -0.496 0.000 1.282 101 A HN 0.625 nan 8.150 nan 0.000 0.401 102 Y N 0.881 121.173 120.300 -0.013 0.000 2.411 102 Y HA 0.415 4.966 4.550 0.003 0.000 0.333 102 Y C 0.388 176.248 175.900 -0.066 0.000 1.186 102 Y CA 1.104 59.217 58.100 0.022 0.000 1.381 102 Y CB 0.941 39.407 38.460 0.010 0.000 1.273 102 Y HN 0.696 nan 8.280 nan 0.000 0.546 103 D N 1.586 122.027 120.400 0.069 0.000 2.757 103 D HA 0.542 5.183 4.640 0.002 0.000 0.249 103 D C -1.704 174.466 176.300 -0.216 0.000 1.168 103 D CA -0.274 53.605 54.000 -0.203 0.000 0.870 103 D CB 1.577 42.129 40.800 -0.413 0.000 1.411 103 D HN 0.205 nan 8.370 nan 0.000 0.525 104 V N 3.987 123.730 119.914 -0.285 0.000 2.577 104 V HA 0.532 4.653 4.120 0.002 0.000 0.303 104 V C -0.792 175.183 176.094 -0.199 0.000 1.042 104 V CA -0.752 61.449 62.300 -0.165 0.000 0.872 104 V CB 1.376 33.191 31.823 -0.013 0.000 0.998 104 V HN 0.390 nan 8.190 nan 0.000 0.423 105 F N 2.344 122.322 119.950 0.047 0.000 2.480 105 F HA 0.797 5.325 4.527 0.002 0.000 0.329 105 F C 0.617 176.446 175.800 0.049 0.000 1.091 105 F CA -0.646 57.363 58.000 0.016 0.000 0.972 105 F CB 2.266 41.204 39.000 -0.104 0.000 1.150 105 F HN 0.569 nan 8.300 nan 0.000 0.467 106 T N -0.211 114.530 114.554 0.312 0.000 2.906 106 T HA 0.955 5.306 4.350 0.002 0.000 0.295 106 T C -1.077 173.707 174.700 0.140 0.000 1.075 106 T CA -0.823 61.402 62.100 0.209 0.000 1.005 106 T CB 1.990 71.024 68.868 0.278 0.000 1.136 106 T HN 1.003 nan 8.240 nan 0.000 0.498 107 A N 1.250 124.114 122.820 0.073 0.000 2.574 107 A HA 0.718 5.039 4.320 0.002 0.000 0.297 107 A C 0.738 178.361 177.584 0.065 0.000 1.062 107 A CA -0.847 51.223 52.037 0.054 0.000 0.686 107 A CB 1.665 20.649 19.000 -0.028 0.000 1.285 107 A HN 0.977 nan 8.150 nan 0.000 0.403 108 R N 0.350 120.896 120.500 0.076 0.000 2.092 108 R HA -0.100 4.241 4.340 0.002 0.000 0.231 108 R C -0.015 176.303 176.300 0.031 0.000 1.119 108 R CA 1.527 57.653 56.100 0.043 0.000 0.970 108 R CB 0.108 30.435 30.300 0.046 0.000 0.864 108 R HN 0.742 nan 8.270 nan 0.000 0.440 109 D N 0.711 121.139 120.400 0.047 0.000 2.336 109 D HA 0.033 4.674 4.640 0.002 0.000 0.249 109 D C -1.656 174.661 176.300 0.028 0.000 1.213 109 D CA -2.401 51.615 54.000 0.028 0.000 0.870 109 D CB 1.596 42.407 40.800 0.018 0.000 1.076 109 D HN 0.084 nan 8.370 nan 0.000 0.483 110 P HA -0.055 nan 4.420 nan 0.000 0.226 110 P C 0.063 177.361 177.300 -0.004 0.000 1.153 110 P CA 0.621 63.722 63.100 0.002 0.000 0.777 110 P CB 0.504 32.200 31.700 -0.007 0.000 0.794 111 D N -1.651 118.739 120.400 -0.016 0.000 2.358 111 D HA -0.008 4.633 4.640 0.002 0.000 0.224 111 D C 0.662 176.917 176.300 -0.075 0.000 1.123 111 D CA -0.042 53.933 54.000 -0.041 0.000 0.833 111 D CB -0.633 40.138 40.800 -0.048 0.000 0.946 111 D HN 0.255 nan 8.370 nan 0.000 0.505 112 H N 2.232 121.209 119.070 -0.156 0.000 3.034 112 H HA 0.052 4.609 4.556 0.002 0.000 0.324 112 H C -2.150 172.949 175.328 -0.382 0.000 1.015 112 H CA -0.880 55.007 56.048 -0.270 0.000 1.429 112 H CB 0.567 30.163 29.762 -0.276 0.000 1.429 112 H HN -0.109 nan 8.280 nan 0.000 0.585 113 P HA -0.032 nan 4.420 nan 0.000 0.269 113 P C 0.551 177.521 177.300 -0.551 0.000 1.217 113 P CA -0.127 62.654 63.100 -0.532 0.000 0.783 113 P CB 0.672 31.855 31.700 -0.860 0.000 0.898 114 N N 0.447 118.940 118.700 -0.345 0.000 2.515 114 N HA -0.057 4.684 4.740 0.002 0.000 0.185 114 N C 1.203 176.658 175.510 -0.092 0.000 1.109 114 N CA 0.430 53.397 53.050 -0.139 0.000 0.903 114 N CB -0.347 38.149 38.487 0.016 0.000 0.969 114 N HN 0.650 nan 8.380 nan 0.000 0.450 115 W N -0.120 121.145 121.300 -0.058 0.000 2.825 115 W HA 0.330 4.992 4.660 0.002 0.000 0.243 115 W C 0.275 176.448 176.519 -0.577 0.000 1.293 115 W CA 0.068 57.310 57.345 -0.172 0.000 1.403 115 W CB -0.249 29.113 29.460 -0.164 0.000 1.134 115 W HN -0.119 nan 8.180 nan 0.000 0.666 116 G N -0.030 108.203 108.800 -0.946 0.000 2.494 116 G HA2 0.479 4.440 3.960 0.002 0.000 0.308 116 G HA3 0.479 4.440 3.960 0.002 0.000 0.308 116 G C -1.152 172.810 174.900 -1.563 0.000 1.263 116 G CA -0.132 44.047 45.100 -1.536 0.000 0.840 116 G HN 0.365 nan 8.290 nan 0.000 0.479 117 G N -1.721 106.399 108.800 -1.135 0.000 2.428 117 G HA2 0.461 4.422 3.960 0.002 0.000 0.304 117 G HA3 0.461 4.422 3.960 0.002 0.000 0.304 117 G C -0.509 174.174 174.900 -0.362 0.000 1.303 117 G CA 0.486 45.015 45.100 -0.951 0.000 0.825 117 G HN 0.354 nan 8.290 nan 0.000 0.484 118 D N -0.951 119.361 120.400 -0.147 0.000 2.149 118 D HA 0.112 4.753 4.640 0.002 0.000 0.201 118 D C -0.102 176.050 176.300 -0.246 0.000 0.972 118 D CA 1.627 55.568 54.000 -0.099 0.000 0.835 118 D CB 0.043 40.871 40.800 0.047 0.000 0.966 118 D HN 0.266 nan 8.370 nan 0.000 0.476 119 Y N -0.650 119.735 120.300 0.142 0.000 2.553 119 Y HA 0.381 4.933 4.550 0.002 0.000 0.347 119 Y C -0.202 175.860 175.900 0.269 0.000 1.019 119 Y CA -1.082 57.157 58.100 0.231 0.000 1.032 119 Y CB 2.103 40.824 38.460 0.436 0.000 1.284 119 Y HN -0.359 nan 8.280 nan 0.000 0.466 120 E N 2.660 123.088 120.200 0.380 0.000 2.234 120 E HA 0.544 4.895 4.350 0.002 0.000 0.266 120 E C -2.029 174.669 176.600 0.163 0.000 0.877 120 E CA -0.781 55.789 56.400 0.284 0.000 0.758 120 E CB 1.827 31.689 29.700 0.271 0.000 1.170 120 E HN 0.697 nan 8.360 nan 0.000 0.415 121 L N 5.916 127.157 121.223 0.029 0.000 2.325 121 L HA 0.531 4.872 4.340 0.002 0.000 0.281 121 L C -1.098 175.724 176.870 -0.080 0.000 1.004 121 L CA -0.469 54.334 54.840 -0.062 0.000 0.823 121 L CB 0.897 42.719 42.059 -0.395 0.000 1.236 121 L HN 0.651 nan 8.230 nan 0.000 0.415 122 M N 6.183 125.807 119.600 0.041 0.000 2.456 122 M HA 0.500 4.981 4.480 0.002 0.000 0.324 122 M C -1.012 175.382 176.300 0.157 0.000 1.124 122 M CA -0.516 54.849 55.300 0.109 0.000 0.959 122 M CB 2.437 35.214 32.600 0.294 0.000 1.692 122 M HN 0.434 nan 8.290 nan 0.000 0.444 123 I N 2.014 122.641 120.570 0.095 0.000 2.420 123 I HA 0.293 4.465 4.170 0.002 0.000 0.282 123 I C -1.369 174.905 176.117 0.261 0.000 1.019 123 I CA -0.479 60.802 61.300 -0.031 0.000 1.130 123 I CB 0.925 38.612 38.000 -0.521 0.000 1.262 123 I HN 0.586 nan 8.210 nan 0.000 0.454 124 W N 6.560 127.879 121.300 0.032 0.000 2.316 124 W HA 0.380 5.041 4.660 0.002 0.000 0.311 124 W C 0.700 177.293 176.519 0.124 0.000 1.217 124 W CA -0.575 56.797 57.345 0.046 0.000 1.199 124 W CB 0.593 30.066 29.460 0.021 0.000 1.202 124 W HN 0.420 nan 8.180 nan 0.000 0.528 125 L N 2.710 124.069 121.223 0.226 0.000 2.664 125 L HA 0.499 4.840 4.340 0.002 0.000 0.233 125 L C 0.716 177.756 176.870 0.285 0.000 1.113 125 L CA 0.047 55.042 54.840 0.259 0.000 0.896 125 L CB -0.309 41.946 42.059 0.326 0.000 1.163 125 L HN 0.421 nan 8.230 nan 0.000 0.497 126 A N 0.677 123.543 122.820 0.076 0.000 2.604 126 A HA 0.723 5.044 4.320 0.002 0.000 0.295 126 A C -1.007 176.456 177.584 -0.202 0.000 1.067 126 A CA -0.541 51.414 52.037 -0.137 0.000 0.683 126 A CB 1.721 20.449 19.000 -0.454 0.000 1.281 126 A HN 0.107 nan 8.150 nan 0.000 0.407 127 R N 1.808 122.167 120.500 -0.236 0.000 2.797 127 R HA 0.474 4.815 4.340 0.002 0.000 0.274 127 R C -2.074 174.221 176.300 -0.008 0.000 1.652 127 R CA -0.260 55.817 56.100 -0.038 0.000 1.175 127 R CB 0.536 30.920 30.300 0.140 0.000 1.283 127 R HN 0.669 nan 8.270 nan 0.000 0.513 128 Y N 0.760 121.049 120.300 -0.018 0.000 2.420 128 Y HA 0.481 5.032 4.550 0.002 0.000 0.334 128 Y C 1.318 177.161 175.900 -0.096 0.000 1.094 128 Y CA -0.509 57.562 58.100 -0.048 0.000 1.126 128 Y CB 2.169 40.589 38.460 -0.067 0.000 1.217 128 Y HN 0.760 nan 8.280 nan 0.000 0.462 129 G N 0.601 109.454 108.800 0.089 0.000 2.148 129 G HA2 -0.006 3.955 3.960 0.002 0.000 0.254 129 G HA3 -0.006 3.955 3.960 0.002 0.000 0.254 129 G C 0.937 175.794 174.900 -0.071 0.000 0.981 129 G CA 0.553 45.653 45.100 -0.001 0.000 0.670 129 G HN 1.884 nan 8.290 nan 0.000 0.528 130 G N -0.807 107.927 108.800 -0.110 0.000 2.143 130 G HA2 -0.114 3.848 3.960 0.002 0.000 0.249 130 G HA3 -0.114 3.848 3.960 0.002 0.000 0.249 130 G C 0.653 175.324 174.900 -0.382 0.000 0.981 130 G CA 0.637 45.614 45.100 -0.205 0.000 0.665 130 G HN 2.220 nan 8.290 nan 0.000 0.528 131 I N -2.345 118.002 120.570 -0.372 0.000 3.060 131 I HA 0.670 4.842 4.170 0.002 0.000 0.285 131 I C 0.355 176.148 176.117 -0.539 0.000 1.190 131 I CA -0.830 60.210 61.300 -0.435 0.000 1.363 131 I CB 0.411 38.042 38.000 -0.615 0.000 1.396 131 I HN -0.016 nan 8.210 nan 0.000 0.607 132 Y N 2.286 122.498 120.300 -0.146 0.000 2.524 132 Y HA 0.589 5.140 4.550 0.002 0.000 0.344 132 Y C -2.071 173.714 175.900 -0.193 0.000 1.012 132 Y CA -2.056 55.879 58.100 -0.274 0.000 1.068 132 Y CB 1.232 39.588 38.460 -0.173 0.000 1.249 132 Y HN 0.518 nan 8.280 nan 0.000 0.468 133 P HA 0.181 nan 4.420 nan 0.000 0.279 133 P C -0.379 176.910 177.300 -0.018 0.000 1.282 133 P CA -0.345 62.577 63.100 -0.298 0.000 0.788 133 P CB 1.047 32.166 31.700 -0.967 0.000 1.139 134 I N -0.056 120.563 120.570 0.082 0.000 2.775 134 I HA 0.141 4.312 4.170 0.002 0.000 0.290 134 I C 1.630 177.841 176.117 0.156 0.000 1.203 134 I CA 1.718 63.087 61.300 0.114 0.000 1.433 134 I CB -0.938 37.112 38.000 0.083 0.000 1.354 134 I HN 0.872 nan 8.210 nan 0.000 0.579 135 G N 5.755 114.667 108.800 0.187 0.000 2.488 135 G HA2 -0.164 3.798 3.960 0.002 0.000 0.237 135 G HA3 -0.164 3.798 3.960 0.002 0.000 0.237 135 G C -0.159 174.943 174.900 0.337 0.000 1.209 135 G CA -0.012 45.208 45.100 0.200 0.000 0.929 135 G HN 0.989 nan 8.290 nan 0.000 0.578 136 T N -2.635 112.053 114.554 0.224 0.000 2.896 136 T HA 0.614 4.966 4.350 0.002 0.000 0.297 136 T C -0.306 174.142 174.700 -0.419 0.000 1.108 136 T CA 0.167 62.244 62.100 -0.039 0.000 1.004 136 T CB 2.111 70.942 68.868 -0.061 0.000 1.159 136 T HN 1.800 nan 8.240 nan 0.000 0.499 137 F N 2.733 121.958 119.950 -1.207 0.000 2.578 137 F HA 0.229 4.757 4.527 0.002 0.000 0.376 137 F C 1.419 176.951 175.800 -0.447 0.000 1.085 137 F CA 0.109 57.398 58.000 -1.184 0.000 1.260 137 F CB 0.542 38.915 39.000 -1.044 0.000 1.095 137 F HN 0.878 nan 8.300 nan 0.000 0.573 138 H N 3.106 121.399 119.070 -1.295 0.000 2.367 138 H HA 0.254 4.811 4.556 0.002 0.000 0.304 138 H C -0.142 174.561 175.328 -1.041 0.000 1.023 138 H CA 1.167 56.721 56.048 -0.824 0.000 1.342 138 H CB 0.531 30.064 29.762 -0.381 0.000 1.486 138 H HN 0.626 nan 8.280 nan 0.000 0.596 139 S N -0.216 114.844 115.700 -1.066 0.000 2.627 139 S HA 0.278 4.749 4.470 0.002 0.000 0.268 139 S C -1.350 173.209 174.600 -0.069 0.000 1.130 139 S CA -1.080 56.882 58.200 -0.397 0.000 0.819 139 S CB 2.518 65.780 63.200 0.104 0.000 1.100 139 S HN 0.316 nan 8.310 nan 0.000 0.465 140 Q N -0.034 119.902 119.800 0.225 0.000 2.227 140 Q HA 0.763 5.104 4.340 0.002 0.000 0.245 140 Q C -1.099 175.011 176.000 0.183 0.000 0.926 140 Q CA -0.839 55.118 55.803 0.258 0.000 0.895 140 Q CB 1.966 30.858 28.738 0.256 0.000 1.230 140 Q HN 0.653 nan 8.270 nan 0.000 0.450 141 V N 2.005 122.024 119.914 0.176 0.000 2.932 141 V HA 0.343 4.464 4.120 0.002 0.000 0.307 141 V C -1.789 174.382 176.094 0.129 0.000 1.147 141 V CA -0.805 61.522 62.300 0.046 0.000 0.951 141 V CB 2.450 34.087 31.823 -0.310 0.000 1.031 141 V HN 0.749 nan 8.190 nan 0.000 0.426 142 N N 6.117 124.846 118.700 0.048 0.000 2.457 142 N HA 0.731 5.472 4.740 0.002 0.000 0.250 142 N C -1.114 174.400 175.510 0.007 0.000 0.982 142 N CA 0.003 53.099 53.050 0.076 0.000 0.941 142 N CB 1.133 39.652 38.487 0.054 0.000 1.120 142 N HN 0.635 nan 8.380 nan 0.000 0.505 143 L N 0.155 121.438 121.223 0.099 0.000 2.466 143 L HA 0.578 4.919 4.340 0.002 0.000 0.258 143 L C 0.342 177.330 176.870 0.198 0.000 0.973 143 L CA -1.088 53.682 54.840 -0.117 0.000 0.826 143 L CB 1.934 43.473 42.059 -0.867 0.000 1.372 143 L HN 0.506 nan 8.230 nan 0.000 0.409 144 A N 1.619 124.494 122.820 0.091 0.000 2.832 144 A HA -0.002 4.320 4.320 0.002 0.000 0.280 144 A C 1.287 179.025 177.584 0.256 0.000 1.464 144 A CA 1.456 53.634 52.037 0.236 0.000 0.804 144 A CB -2.057 17.252 19.000 0.514 0.000 1.020 144 A HN 2.112 nan 8.150 nan 0.000 0.563 145 G N -2.651 106.244 108.800 0.158 0.000 2.162 145 G HA2 -0.259 3.702 3.960 0.002 0.000 0.260 145 G HA3 -0.259 3.702 3.960 0.002 0.000 0.260 145 G C 0.147 175.102 174.900 0.092 0.000 0.976 145 G CA 1.216 46.383 45.100 0.112 0.000 0.655 145 G HN 1.321 nan 8.290 nan 0.000 0.533 146 R N -0.967 119.596 120.500 0.104 0.000 2.888 146 R HA 0.665 5.006 4.340 0.002 0.000 0.264 146 R C -0.793 175.393 176.300 -0.191 0.000 1.045 146 R CA -0.583 55.449 56.100 -0.114 0.000 0.962 146 R CB 1.260 31.353 30.300 -0.346 0.000 1.210 146 R HN 0.104 nan 8.270 nan 0.000 0.479 147 T N 0.936 115.307 114.554 -0.304 0.000 2.795 147 T HA 0.402 4.753 4.350 0.002 0.000 0.282 147 T C -1.136 173.344 174.700 -0.367 0.000 0.980 147 T CA -0.386 61.604 62.100 -0.183 0.000 1.012 147 T CB 0.463 69.296 68.868 -0.059 0.000 0.936 147 T HN 0.274 nan 8.240 nan 0.000 0.457 148 W N 1.109 122.499 121.300 0.150 0.000 2.736 148 W HA 0.430 5.091 4.660 0.001 0.000 0.335 148 W C -0.436 176.222 176.519 0.232 0.000 1.059 148 W CA -0.968 56.510 57.345 0.221 0.000 1.226 148 W CB 0.866 30.536 29.460 0.350 0.000 1.416 148 W HN 0.419 nan 8.180 nan 0.000 0.505 149 D N 2.751 123.449 120.400 0.497 0.000 2.339 149 D HA 0.175 4.817 4.640 0.002 0.000 0.241 149 D C -0.628 175.952 176.300 0.467 0.000 1.183 149 D CA -0.335 53.997 54.000 0.554 0.000 0.859 149 D CB 1.192 42.365 40.800 0.622 0.000 1.067 149 D HN 0.155 nan 8.370 nan 0.000 0.484 150 L N 3.938 125.267 121.223 0.176 0.000 2.319 150 L HA 0.364 4.706 4.340 0.002 0.000 0.280 150 L C -1.272 175.554 176.870 -0.073 0.000 1.099 150 L CA -0.298 54.462 54.840 -0.133 0.000 0.828 150 L CB 0.363 42.197 42.059 -0.374 0.000 1.150 150 L HN 0.229 nan 8.230 nan 0.000 0.442 151 W N 3.654 124.799 121.300 -0.259 0.000 2.606 151 W HA 0.726 5.387 4.660 0.002 0.000 0.332 151 W C -0.096 176.284 176.519 -0.233 0.000 1.052 151 W CA -0.429 56.811 57.345 -0.175 0.000 1.223 151 W CB 1.931 31.301 29.460 -0.149 0.000 1.383 151 W HN 0.684 nan 8.180 nan 0.000 0.524 152 T N -0.195 114.362 114.554 0.005 0.000 2.903 152 T HA 0.942 5.293 4.350 0.002 0.000 0.299 152 T C -0.287 174.338 174.700 -0.125 0.000 1.093 152 T CA -0.267 61.723 62.100 -0.183 0.000 1.002 152 T CB 2.072 70.778 68.868 -0.270 0.000 1.127 152 T HN 0.951 nan 8.240 nan 0.000 0.488 153 G N 0.485 109.126 108.800 -0.266 0.000 2.435 153 G HA2 0.513 4.475 3.960 0.002 0.000 0.296 153 G HA3 0.513 4.475 3.960 0.002 0.000 0.296 153 G C -2.427 172.251 174.900 -0.370 0.000 1.240 153 G CA -0.865 44.139 45.100 -0.160 0.000 0.872 153 G HN 0.723 nan 8.290 nan 0.000 0.480 154 Y N 0.100 120.377 120.300 -0.038 0.000 2.462 154 Y HA 0.586 5.137 4.550 0.002 0.000 0.346 154 Y C 0.138 176.031 175.900 -0.012 0.000 0.976 154 Y CA -0.703 57.370 58.100 -0.044 0.000 1.044 154 Y CB 2.541 40.976 38.460 -0.041 0.000 1.230 154 Y HN 0.542 nan 8.280 nan 0.000 0.455 155 N N 2.162 120.940 118.700 0.130 0.000 2.564 155 N HA 0.452 5.193 4.740 0.002 0.000 0.248 155 N C 0.409 175.969 175.510 0.084 0.000 0.986 155 N CA 0.443 53.548 53.050 0.091 0.000 0.921 155 N CB 0.457 38.980 38.487 0.061 0.000 1.136 155 N HN 0.957 nan 8.380 nan 0.000 0.509 156 G N 3.793 112.636 108.800 0.071 0.000 2.561 156 G HA2 -0.418 3.544 3.960 0.002 0.000 0.289 156 G HA3 -0.418 3.544 3.960 0.002 0.000 0.289 156 G C 0.604 175.542 174.900 0.064 0.000 1.169 156 G CA 0.585 45.710 45.100 0.042 0.000 0.980 156 G HN 0.745 nan 8.290 nan 0.000 0.550 157 N N 0.786 119.518 118.700 0.054 0.000 2.336 157 N HA 0.135 4.877 4.740 0.002 0.000 0.189 157 N C 1.166 176.760 175.510 0.139 0.000 1.113 157 N CA 0.967 54.052 53.050 0.059 0.000 0.858 157 N CB 0.043 38.539 38.487 0.016 0.000 0.970 157 N HN 0.768 nan 8.380 nan 0.000 0.471 158 M N 1.153 120.820 119.600 0.112 0.000 2.146 158 M HA 0.214 4.695 4.480 0.002 0.000 0.357 158 M C -0.248 176.010 176.300 -0.069 0.000 1.261 158 M CA -0.712 54.586 55.300 -0.002 0.000 1.106 158 M CB 1.108 33.701 32.600 -0.010 0.000 1.612 158 M HN -0.077 nan 8.290 nan 0.000 0.470 159 R N 3.827 124.136 120.500 -0.318 0.000 2.340 159 R HA 0.500 4.841 4.340 0.002 0.000 0.300 159 R C -1.780 174.300 176.300 -0.366 0.000 1.069 159 R CA -0.286 55.435 56.100 -0.632 0.000 0.984 159 R CB 0.773 30.702 30.300 -0.618 0.000 1.003 159 R HN 0.618 nan 8.270 nan 0.000 0.459 160 V N 6.060 125.695 119.914 -0.465 0.000 2.409 160 V HA 0.341 4.463 4.120 0.002 0.000 0.291 160 V C -1.136 174.694 176.094 -0.440 0.000 1.020 160 V CA -0.722 61.422 62.300 -0.260 0.000 0.848 160 V CB 1.259 33.018 31.823 -0.106 0.000 0.990 160 V HN 0.666 nan 8.190 nan 0.000 0.430 161 Y N 2.035 122.273 120.300 -0.102 0.000 2.356 161 Y HA 0.564 5.116 4.550 0.003 0.000 0.334 161 Y C 0.630 176.408 175.900 -0.204 0.000 0.958 161 Y CA -0.376 57.585 58.100 -0.232 0.000 1.196 161 Y CB 1.979 40.279 38.460 -0.267 0.000 1.137 161 Y HN 0.569 nan 8.280 nan 0.000 0.485 162 S N 4.426 120.038 115.700 -0.147 0.000 2.498 162 S HA 0.536 5.007 4.470 0.002 0.000 0.317 162 S C -1.086 173.363 174.600 -0.251 0.000 1.090 162 S CA -0.696 57.411 58.200 -0.155 0.000 1.089 162 S CB 0.277 63.284 63.200 -0.322 0.000 0.997 162 S HN 0.350 nan 8.310 nan 0.000 0.470 163 F N 2.924 122.816 119.950 -0.097 0.000 2.385 163 F HA 0.526 5.054 4.527 0.002 0.000 0.360 163 F C -0.200 175.706 175.800 0.176 0.000 1.122 163 F CA -0.770 57.238 58.000 0.014 0.000 1.090 163 F CB 0.617 39.466 39.000 -0.253 0.000 1.150 163 F HN 0.260 nan 8.300 nan 0.000 0.472 164 L N 5.807 127.298 121.223 0.446 0.000 2.342 164 L HA 0.616 4.957 4.340 0.002 0.000 0.271 164 L C -2.362 174.785 176.870 0.461 0.000 1.008 164 L CA -2.387 52.651 54.840 0.330 0.000 0.818 164 L CB 1.543 43.575 42.059 -0.044 0.000 1.296 164 L HN 0.275 nan 8.230 nan 0.000 0.427 165 P HA 0.227 nan 4.420 nan 0.000 0.276 165 P C -2.245 175.102 177.300 0.079 0.000 1.243 165 P CA -1.346 61.791 63.100 0.061 0.000 0.768 165 P CB 0.348 32.078 31.700 0.050 0.000 0.856 166 P HA -0.099 nan 4.420 nan 0.000 0.220 166 P C 0.030 177.356 177.300 0.043 0.000 1.148 166 P CA 1.393 64.529 63.100 0.061 0.000 0.803 166 P CB 0.182 31.902 31.700 0.033 0.000 0.782 167 S N -3.250 112.467 115.700 0.028 0.000 2.550 167 S HA 0.629 5.100 4.470 0.002 0.000 0.270 167 S C 0.073 174.703 174.600 0.051 0.000 1.145 167 S CA -0.258 57.965 58.200 0.039 0.000 0.852 167 S CB 1.434 64.650 63.200 0.026 0.000 1.119 167 S HN 0.413 nan 8.310 nan 0.000 0.465 168 G N 1.988 110.837 108.800 0.081 0.000 2.645 168 G HA2 0.105 4.067 3.960 0.002 0.000 0.246 168 G HA3 0.105 4.067 3.960 0.002 0.000 0.246 168 G C -0.845 174.148 174.900 0.155 0.000 1.322 168 G CA 0.582 45.750 45.100 0.113 0.000 0.898 168 G HN 1.677 nan 8.290 nan 0.000 0.573 169 D N -1.412 119.099 120.400 0.185 0.000 2.553 169 D HA 0.689 5.330 4.640 0.002 0.000 0.249 169 D C 0.012 176.422 176.300 0.184 0.000 1.062 169 D CA -0.981 53.168 54.000 0.248 0.000 1.085 169 D CB 1.054 42.110 40.800 0.426 0.000 1.350 169 D HN 0.836 nan 8.370 nan 0.000 0.575 170 I N 0.421 121.152 120.570 0.269 0.000 2.563 170 I HA 0.295 4.466 4.170 0.002 0.000 0.276 170 I C 0.900 177.131 176.117 0.190 0.000 1.074 170 I CA -0.570 60.853 61.300 0.204 0.000 1.124 170 I CB 1.269 39.389 38.000 0.200 0.000 1.225 170 I HN 0.193 nan 8.210 nan 0.000 0.482 171 R N 1.806 122.172 120.500 -0.223 0.000 2.275 171 R HA 0.136 4.477 4.340 0.002 0.000 0.199 171 R C -0.364 175.673 176.300 -0.437 0.000 0.989 171 R CA 0.623 56.178 56.100 -0.909 0.000 1.016 171 R CB 0.213 29.943 30.300 -0.949 0.000 0.918 171 R HN 0.520 nan 8.270 nan 0.000 0.473 172 D N -0.282 120.099 120.400 -0.031 0.000 2.686 172 D HA 0.189 4.830 4.640 0.002 0.000 0.249 172 D C -1.620 174.876 176.300 0.328 0.000 1.260 172 D CA -0.290 53.785 54.000 0.125 0.000 0.910 172 D CB 1.789 42.617 40.800 0.046 0.000 1.323 172 D HN -0.135 nan 8.370 nan 0.000 0.561 173 F N 1.176 121.264 119.950 0.231 0.000 2.591 173 F HA 0.442 4.970 4.527 0.002 0.000 0.309 173 F C -1.338 174.623 175.800 0.268 0.000 1.098 173 F CA -0.357 57.815 58.000 0.286 0.000 0.937 173 F CB 1.958 41.211 39.000 0.422 0.000 1.250 173 F HN 0.058 nan 8.300 nan 0.000 0.447 174 S N 3.584 118.979 115.700 -0.508 0.000 2.549 174 S HA 0.835 5.306 4.470 0.002 0.000 0.280 174 S C -1.192 172.934 174.600 -0.791 0.000 1.109 174 S CA -0.548 57.375 58.200 -0.461 0.000 0.905 174 S CB 1.383 64.488 63.200 -0.159 0.000 1.081 174 S HN 1.057 nan 8.310 nan 0.000 0.477 175 C N 0.254 119.249 119.300 -0.508 0.000 3.295 175 C HA 0.765 5.226 4.460 0.002 0.000 0.341 175 C C -2.124 172.770 174.990 -0.159 0.000 1.418 175 C CA -0.840 57.993 59.018 -0.310 0.000 1.240 175 C CB 1.142 28.726 27.740 -0.260 0.000 1.562 175 C HN 0.757 nan 8.230 nan 0.000 0.457 176 D N 0.509 120.867 120.400 -0.069 0.000 2.414 176 D HA 0.462 5.104 4.640 0.002 0.000 0.232 176 D C 0.910 177.193 176.300 -0.029 0.000 1.070 176 D CA -0.477 53.475 54.000 -0.079 0.000 0.839 176 D CB 1.021 41.780 40.800 -0.068 0.000 1.079 176 D HN 0.591 nan 8.370 nan 0.000 0.521 177 I N 2.760 123.250 120.570 -0.135 0.000 2.567 177 I HA -0.191 3.981 4.170 0.002 0.000 0.257 177 I C 2.155 178.274 176.117 0.003 0.000 1.184 177 I CA 0.465 61.660 61.300 -0.176 0.000 1.451 177 I CB 0.065 37.850 38.000 -0.360 0.000 1.089 177 I HN 0.181 nan 8.210 nan 0.000 0.441 178 K N 0.759 121.166 120.400 0.011 0.000 2.209 178 K HA -0.169 4.152 4.320 0.002 0.000 0.204 178 K C 1.431 178.069 176.600 0.065 0.000 1.048 178 K CA 1.159 57.493 56.287 0.079 0.000 0.940 178 K CB -0.444 32.041 32.500 -0.024 0.000 0.729 178 K HN 0.339 nan 8.250 nan 0.000 0.451 179 D N -0.086 120.326 120.400 0.020 0.000 2.144 179 D HA -0.126 4.515 4.640 0.002 0.000 0.199 179 D C 1.824 178.023 176.300 -0.167 0.000 0.984 179 D CA 0.928 54.885 54.000 -0.073 0.000 0.834 179 D CB -0.222 40.485 40.800 -0.155 0.000 0.955 179 D HN 0.140 nan 8.370 nan 0.000 0.465 180 F N -0.095 119.662 119.950 -0.322 0.000 2.128 180 F HA -0.041 4.488 4.527 0.003 0.000 0.295 180 F C 2.191 177.785 175.800 -0.344 0.000 1.100 180 F CA 0.520 58.199 58.000 -0.535 0.000 1.260 180 F CB -0.722 37.703 39.000 -0.959 0.000 1.009 180 F HN -0.127 nan 8.300 nan 0.000 0.476 181 F N 0.848 120.746 119.950 -0.087 0.000 2.126 181 F HA -0.223 4.305 4.527 0.002 0.000 0.299 181 F C 2.235 177.985 175.800 -0.083 0.000 1.096 181 F CA 1.303 59.197 58.000 -0.177 0.000 1.255 181 F CB -1.030 37.864 39.000 -0.176 0.000 0.997 181 F HN -0.049 nan 8.300 nan 0.000 0.479 182 N N -0.893 117.894 118.700 0.145 0.000 2.120 182 N HA -0.237 4.505 4.740 0.002 0.000 0.188 182 N C 1.834 177.384 175.510 0.067 0.000 1.024 182 N CA 1.224 54.326 53.050 0.087 0.000 0.852 182 N CB -0.976 37.541 38.487 0.050 0.000 1.003 182 N HN 0.361 nan 8.380 nan 0.000 0.424 183 Y N 1.584 121.854 120.300 -0.050 0.000 2.165 183 Y HA -0.103 4.448 4.550 0.002 0.000 0.286 183 Y C 2.108 178.021 175.900 0.021 0.000 1.155 183 Y CA 1.418 59.498 58.100 -0.033 0.000 1.164 183 Y CB -0.339 38.073 38.460 -0.081 0.000 0.978 183 Y HN -0.018 nan 8.280 nan 0.000 0.513 184 L N 0.022 121.276 121.223 0.051 0.000 2.093 184 L HA -0.182 4.159 4.340 0.002 0.000 0.208 184 L C 2.538 179.408 176.870 -0.000 0.000 1.085 184 L CA 1.788 56.577 54.840 -0.085 0.000 0.755 184 L CB -0.600 41.231 42.059 -0.379 0.000 0.904 184 L HN 0.301 nan 8.230 nan 0.000 0.435 185 E N 0.427 120.671 120.200 0.073 0.000 2.077 185 E HA -0.222 4.129 4.350 0.002 0.000 0.193 185 E C 2.367 178.959 176.600 -0.014 0.000 0.989 185 E CA 1.119 57.576 56.400 0.094 0.000 0.800 185 E CB 0.156 29.923 29.700 0.111 0.000 0.746 185 E HN 0.368 nan 8.360 nan 0.000 0.452 186 R N -0.128 120.325 120.500 -0.079 0.000 2.062 186 R HA -0.012 4.329 4.340 0.002 0.000 0.231 186 R C 1.801 177.987 176.300 -0.190 0.000 1.136 186 R CA 1.485 57.510 56.100 -0.125 0.000 0.948 186 R CB -0.132 30.080 30.300 -0.146 0.000 0.845 186 R HN 0.207 nan 8.270 nan 0.000 0.430 187 N N -0.744 117.757 118.700 -0.332 0.000 2.282 187 N HA 0.011 4.752 4.740 0.002 0.000 0.185 187 N C 0.604 175.791 175.510 -0.538 0.000 1.099 187 N CA 0.591 53.370 53.050 -0.452 0.000 0.878 187 N CB 0.599 38.667 38.487 -0.699 0.000 0.993 187 N HN 0.357 nan 8.380 nan 0.000 0.481 188 H N -0.841 118.114 119.070 -0.192 0.000 3.078 188 H HA 0.216 4.774 4.556 0.002 0.000 0.263 188 H C 0.695 176.029 175.328 0.010 0.000 1.177 188 H CA 0.387 56.384 56.048 -0.085 0.000 1.128 188 H CB 1.116 30.770 29.762 -0.180 0.000 1.623 188 H HN 0.170 nan 8.280 nan 0.000 0.592 189 G N 1.883 110.716 108.800 0.054 0.000 2.225 189 G HA2 -0.354 3.607 3.960 0.002 0.000 0.267 189 G HA3 -0.354 3.607 3.960 0.002 0.000 0.267 189 G C 0.008 174.949 174.900 0.067 0.000 1.024 189 G CA 0.505 45.637 45.100 0.053 0.000 0.784 189 G HN 0.568 nan 8.290 nan 0.000 0.507 190 Y N 1.942 122.212 120.300 -0.050 0.000 2.650 190 Y HA 0.400 4.951 4.550 0.002 0.000 0.331 190 Y C -1.474 174.337 175.900 -0.148 0.000 1.165 190 Y CA -1.513 56.493 58.100 -0.157 0.000 1.473 190 Y CB 0.907 39.239 38.460 -0.214 0.000 1.224 190 Y HN 0.131 nan 8.280 nan 0.000 0.533 191 P HA 0.136 nan 4.420 nan 0.000 0.225 191 P C 0.037 176.940 177.300 -0.662 0.000 1.813 191 P CA 0.364 63.142 63.100 -0.536 0.000 1.013 191 P CB 0.249 31.761 31.700 -0.312 0.000 1.961 192 A N 3.100 125.598 122.820 -0.536 0.000 2.024 192 A HA -0.183 4.138 4.320 0.002 0.000 0.220 192 A C 2.170 179.632 177.584 -0.204 0.000 1.164 192 A CA 1.106 52.963 52.037 -0.300 0.000 0.643 192 A CB -0.653 18.327 19.000 -0.033 0.000 0.806 192 A HN 0.289 nan 8.150 nan 0.000 0.451 193 R N -0.197 120.203 120.500 -0.166 0.000 2.280 193 R HA -0.061 4.280 4.340 0.002 0.000 0.207 193 R C 1.377 177.614 176.300 -0.105 0.000 1.043 193 R CA 1.276 57.309 56.100 -0.111 0.000 1.006 193 R CB -0.027 30.224 30.300 -0.082 0.000 0.885 193 R HN 0.895 nan 8.270 nan 0.000 0.467 194 E N -0.452 119.668 120.200 -0.134 0.000 2.562 194 E HA 0.078 4.430 4.350 0.002 0.000 0.214 194 E C -0.109 176.439 176.600 -0.086 0.000 0.979 194 E CA -0.199 56.146 56.400 -0.092 0.000 1.002 194 E CB 0.483 30.142 29.700 -0.069 0.000 1.048 194 E HN -0.005 nan 8.360 nan 0.000 0.488 195 Q N 1.702 121.420 119.800 -0.137 0.000 2.257 195 Q HA 0.340 4.681 4.340 0.002 0.000 0.255 195 Q C -0.650 175.310 176.000 -0.066 0.000 0.920 195 Q CA -0.310 55.443 55.803 -0.084 0.000 0.927 195 Q CB 1.529 30.182 28.738 -0.142 0.000 1.229 195 Q HN 0.183 nan 8.270 nan 0.000 0.433 196 N N 2.043 120.728 118.700 -0.025 0.000 2.473 196 N HA 0.226 4.967 4.740 0.002 0.000 0.291 196 N C -0.337 175.161 175.510 -0.021 0.000 1.083 196 N CA -0.657 52.373 53.050 -0.032 0.000 0.951 196 N CB 1.592 40.071 38.487 -0.014 0.000 1.164 196 N HN 0.346 nan 8.380 nan 0.000 0.480 197 L N 2.817 124.013 121.223 -0.046 0.000 2.455 197 L HA 0.088 4.429 4.340 0.002 0.000 0.272 197 L C 0.831 177.714 176.870 0.023 0.000 1.174 197 L CA 0.454 55.281 54.840 -0.022 0.000 0.869 197 L CB 0.220 42.248 42.059 -0.051 0.000 1.130 197 L HN 0.532 nan 8.230 nan 0.000 0.474 198 I N 4.872 125.478 120.570 0.061 0.000 3.366 198 I HA 0.178 4.350 4.170 0.002 0.000 0.267 198 I C 0.353 176.527 176.117 0.095 0.000 1.149 198 I CA 0.987 62.324 61.300 0.061 0.000 1.436 198 I CB -0.102 37.917 38.000 0.032 0.000 1.379 198 I HN 0.503 nan 8.210 nan 0.000 0.460 199 V N -2.083 117.909 119.914 0.130 0.000 3.130 199 V HA 0.628 4.749 4.120 0.002 0.000 0.310 199 V C -1.588 174.595 176.094 0.149 0.000 1.158 199 V CA -0.658 61.707 62.300 0.109 0.000 1.029 199 V CB 3.089 34.937 31.823 0.041 0.000 1.057 199 V HN 0.221 nan 8.190 nan 0.000 0.436 200 Y N 2.246 122.548 120.300 0.003 0.000 2.359 200 Y HA 0.704 5.255 4.550 0.002 0.000 0.336 200 Y C -0.968 174.993 175.900 0.102 0.000 1.098 200 Y CA -1.064 57.080 58.100 0.073 0.000 1.272 200 Y CB 1.282 39.807 38.460 0.109 0.000 1.112 200 Y HN 0.985 nan 8.280 nan 0.000 0.481 201 Q N 3.298 123.255 119.800 0.263 0.000 2.456 201 Q HA 0.793 5.134 4.340 0.002 0.000 0.284 201 Q C -1.813 174.183 176.000 -0.008 0.000 1.061 201 Q CA -1.231 54.575 55.803 0.004 0.000 0.799 201 Q CB 3.781 32.363 28.738 -0.260 0.000 1.445 201 Q HN 0.402 nan 8.270 nan 0.000 0.411 202 V N -0.044 119.681 119.914 -0.315 0.000 2.876 202 V HA 0.982 5.103 4.120 0.002 0.000 0.312 202 V C -0.738 175.178 176.094 -0.298 0.000 1.085 202 V CA 0.175 62.209 62.300 -0.443 0.000 0.945 202 V CB 1.909 33.210 31.823 -0.870 0.000 1.017 202 V HN 0.922 nan 8.190 nan 0.000 0.428 203 G N 2.404 111.038 108.800 -0.277 0.000 2.428 203 G HA2 0.511 4.472 3.960 0.002 0.000 0.305 203 G HA3 0.511 4.472 3.960 0.002 0.000 0.305 203 G C -0.978 173.631 174.900 -0.484 0.000 1.260 203 G CA 0.285 45.138 45.100 -0.412 0.000 0.853 203 G HN 0.996 nan 8.290 nan 0.000 0.480 204 T N 0.369 114.609 114.554 -0.523 0.000 2.881 204 T HA 0.543 4.894 4.350 0.002 0.000 0.291 204 T C -1.023 173.591 174.700 -0.143 0.000 0.990 204 T CA -0.349 61.489 62.100 -0.436 0.000 0.976 204 T CB 1.246 69.684 68.868 -0.716 0.000 0.970 204 T HN 0.384 nan 8.240 nan 0.000 0.438 205 E N 3.171 123.314 120.200 -0.094 0.000 2.223 205 E HA 0.358 4.709 4.350 0.002 0.000 0.282 205 E C -0.547 175.880 176.600 -0.289 0.000 1.046 205 E CA -0.459 55.833 56.400 -0.180 0.000 0.857 205 E CB 0.649 30.189 29.700 -0.266 0.000 1.055 205 E HN 0.575 nan 8.360 nan 0.000 0.409 206 C N 4.175 123.154 119.300 -0.535 0.000 2.319 206 C HA 0.363 4.824 4.460 0.002 0.000 0.323 206 C C 0.510 175.133 174.990 -0.612 0.000 1.277 206 C CA -0.655 57.940 59.018 -0.706 0.000 1.517 206 C CB -0.569 26.339 27.740 -1.386 0.000 2.206 206 C HN 0.805 nan 8.230 nan 0.000 0.486 207 F N 1.280 121.030 119.950 -0.335 0.000 2.482 207 F HA 0.273 4.801 4.527 0.002 0.000 0.278 207 F C 1.596 177.381 175.800 -0.024 0.000 0.969 207 F CA 0.627 58.504 58.000 -0.206 0.000 1.223 207 F CB -0.455 38.491 39.000 -0.089 0.000 1.140 207 F HN 0.586 nan 8.300 nan 0.000 0.672 208 T N -2.024 112.779 114.554 0.415 0.000 2.821 208 T HA 0.708 5.059 4.350 0.002 0.000 0.306 208 T C -0.281 174.745 174.700 0.542 0.000 1.313 208 T CA -0.445 61.928 62.100 0.454 0.000 1.012 208 T CB 1.596 70.628 68.868 0.274 0.000 1.298 208 T HN 0.963 nan 8.240 nan 0.000 0.502 209 G N -0.887 108.165 108.800 0.421 0.000 2.362 209 G HA2 0.602 4.564 3.960 0.002 0.000 0.517 209 G HA3 0.602 4.564 3.960 0.002 0.000 0.517 209 G C 0.168 175.050 174.900 -0.030 0.000 1.256 209 G CA 0.383 45.587 45.100 0.174 0.000 1.027 209 G HN 2.857 nan 8.290 nan 0.000 0.491 210 G N -1.251 107.399 108.800 -0.251 0.000 2.566 210 G HA2 0.410 4.371 3.960 0.002 0.000 0.599 210 G HA3 0.410 4.371 3.960 0.002 0.000 0.599 210 G C -2.598 172.182 174.900 -0.199 0.000 1.292 210 G CA 0.240 45.101 45.100 -0.399 0.000 0.922 210 G HN 1.434 nan 8.290 nan 0.000 0.514 211 P HA 0.511 nan 4.420 nan 0.000 0.264 211 P C 0.020 177.115 177.300 -0.342 0.000 1.193 211 P CA 0.960 63.905 63.100 -0.259 0.000 0.763 211 P CB 1.024 32.634 31.700 -0.151 0.000 0.810 212 A N 3.356 125.840 122.820 -0.561 0.000 2.469 212 A HA 0.817 5.138 4.320 0.002 0.000 0.299 212 A C -0.734 176.677 177.584 -0.288 0.000 1.098 212 A CA -0.727 51.018 52.037 -0.488 0.000 0.737 212 A CB 1.694 20.180 19.000 -0.856 0.000 1.312 212 A HN 0.513 nan 8.150 nan 0.000 0.414 213 R N 0.996 121.496 120.500 -0.001 0.000 2.514 213 R HA 0.466 4.808 4.340 0.002 0.000 0.296 213 R C -2.076 174.186 176.300 -0.063 0.000 1.012 213 R CA -0.465 55.648 56.100 0.020 0.000 0.897 213 R CB 1.204 31.484 30.300 -0.033 0.000 1.184 213 R HN 0.706 nan 8.270 nan 0.000 0.440 214 F N 3.198 122.922 119.950 -0.377 0.000 2.410 214 F HA 0.418 4.946 4.527 0.002 0.000 0.349 214 F C -0.789 174.749 175.800 -0.438 0.000 1.117 214 F CA 0.038 57.594 58.000 -0.741 0.000 1.104 214 F CB 1.702 40.205 39.000 -0.828 0.000 1.122 214 F HN 0.296 nan 8.300 nan 0.000 0.483 215 T N 6.265 120.238 114.554 -0.968 0.000 2.791 215 T HA 0.192 4.543 4.350 0.002 0.000 0.288 215 T C -1.010 173.019 174.700 -1.117 0.000 0.999 215 T CA -0.435 61.170 62.100 -0.825 0.000 0.952 215 T CB 0.635 69.247 68.868 -0.427 0.000 0.938 215 T HN 0.762 nan 8.240 nan 0.000 0.444 216 C N 5.809 124.415 119.300 -1.157 0.000 2.227 216 C HA 0.330 4.792 4.460 0.002 0.000 0.333 216 C C 1.822 176.601 174.990 -0.352 0.000 1.145 216 C CA -0.637 57.918 59.018 -0.771 0.000 1.643 216 C CB -1.331 25.809 27.740 -0.999 0.000 2.185 216 C HN 0.983 nan 8.230 nan 0.000 0.497 217 R N 1.936 122.312 120.500 -0.207 0.000 2.115 217 R HA 0.032 4.374 4.340 0.002 0.000 0.230 217 R C -0.067 176.220 176.300 -0.022 0.000 1.111 217 R CA 1.195 57.231 56.100 -0.108 0.000 0.976 217 R CB 0.050 30.297 30.300 -0.089 0.000 0.870 217 R HN 0.820 nan 8.270 nan 0.000 0.445 218 D N -1.873 118.555 120.400 0.047 0.000 2.787 218 D HA 0.198 4.839 4.640 0.002 0.000 0.215 218 D C -1.999 174.454 176.300 0.254 0.000 1.246 218 D CA -0.604 53.466 54.000 0.117 0.000 0.798 218 D CB 1.093 41.939 40.800 0.077 0.000 1.649 218 D HN -0.149 nan 8.370 nan 0.000 0.507 219 F N 3.144 123.153 119.950 0.098 0.000 2.547 219 F HA 0.690 5.218 4.527 0.002 0.000 0.316 219 F C -1.312 174.525 175.800 0.063 0.000 1.121 219 F CA -0.369 57.712 58.000 0.134 0.000 0.911 219 F CB 1.376 40.490 39.000 0.189 0.000 1.179 219 F HN 0.333 nan 8.300 nan 0.000 0.443 220 R N 4.013 124.112 120.500 -0.668 0.000 2.673 220 R HA 0.921 5.262 4.340 0.002 0.000 0.281 220 R C -1.662 174.227 176.300 -0.686 0.000 0.991 220 R CA -1.268 54.532 56.100 -0.500 0.000 0.896 220 R CB 2.184 32.411 30.300 -0.122 0.000 1.201 220 R HN 0.781 nan 8.270 nan 0.000 0.457 221 A N 2.080 124.701 122.820 -0.332 0.000 2.517 221 A HA 0.596 4.918 4.320 0.002 0.000 0.297 221 A C -1.669 175.868 177.584 -0.079 0.000 1.050 221 A CA -0.788 51.106 52.037 -0.238 0.000 0.694 221 A CB 1.626 20.367 19.000 -0.432 0.000 1.277 221 A HN 0.635 nan 8.150 nan 0.000 0.400 222 D N 0.465 120.883 120.400 0.030 0.000 2.559 222 D HA 0.756 5.397 4.640 0.002 0.000 0.250 222 D C -0.913 175.441 176.300 0.089 0.000 1.135 222 D CA -0.107 53.946 54.000 0.088 0.000 0.955 222 D CB 2.429 43.357 40.800 0.215 0.000 1.442 222 D HN 0.836 nan 8.370 nan 0.000 0.471 223 L N -2.021 119.253 121.223 0.086 0.000 2.518 223 L HA 0.873 5.214 4.340 0.002 0.000 0.257 223 L C -1.892 175.030 176.870 0.087 0.000 0.980 223 L CA -0.849 53.937 54.840 -0.090 0.000 0.837 223 L CB 2.176 44.249 42.059 0.023 0.000 1.410 223 L HN 0.683 nan 8.230 nan 0.000 0.410 224 W N 0.000 121.321 121.300 0.035 0.000 2.388 224 W HA 0.000 4.661 4.660 0.001 0.000 0.303 224 W CA 0.000 57.355 57.345 0.016 0.000 1.226 224 W CB 0.000 29.469 29.460 0.015 0.000 1.126 224 W HN 0.000 nan 8.180 nan 0.000 0.535