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 1sfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 E N 3.098 123.320 120.200 0.035 0.000 2.216 2 E HA 0.772 5.122 4.350 0.000 0.000 0.279 2 E C -0.779 175.851 176.600 0.050 0.000 0.997 2 E CA -0.359 56.077 56.400 0.060 0.000 0.817 2 E CB 2.168 31.930 29.700 0.103 0.000 1.096 2 E HN 0.537 nan 8.360 nan 0.000 0.393 3 T N 3.588 118.175 114.554 0.056 0.000 2.926 3 T HA 0.637 4.987 4.350 0.000 0.000 0.289 3 T C -0.652 174.093 174.700 0.076 0.000 1.054 3 T CA -0.733 61.392 62.100 0.043 0.000 1.015 3 T CB 1.194 70.068 68.868 0.010 0.000 1.167 3 T HN 0.629 nan 8.240 nan 0.000 0.526 4 I N 1.408 122.017 120.570 0.064 0.000 2.842 4 I HA 0.625 4.795 4.170 0.000 0.000 0.297 4 I C -1.659 174.470 176.117 0.020 0.000 1.380 4 I CA -0.232 61.134 61.300 0.110 0.000 1.018 4 I CB 1.830 39.962 38.000 0.219 0.000 1.311 4 I HN 0.865 nan 8.210 nan 0.000 0.439 5 S N 5.620 121.319 115.700 -0.001 0.000 2.578 5 S HA 0.697 5.167 4.470 0.000 0.000 0.285 5 S C -1.289 173.227 174.600 -0.139 0.000 1.126 5 S CA -0.771 57.323 58.200 -0.176 0.000 0.878 5 S CB 1.287 64.368 63.200 -0.198 0.000 1.091 5 S HN 0.836 nan 8.310 nan 0.000 0.450 6 F N -0.923 118.836 119.950 -0.318 0.000 2.629 6 F HA 0.936 5.463 4.527 0.000 0.000 0.316 6 F C -0.398 175.097 175.800 -0.508 0.000 1.081 6 F CA -0.943 56.772 58.000 -0.475 0.000 0.954 6 F CB 1.675 40.282 39.000 -0.654 0.000 1.337 6 F HN 0.763 nan 8.300 nan 0.000 0.474 7 S N 1.573 117.026 115.700 -0.411 0.000 2.653 7 S HA 0.609 5.079 4.470 0.000 0.000 0.268 7 S C -2.056 172.275 174.600 -0.448 0.000 1.153 7 S CA -0.397 57.616 58.200 -0.312 0.000 1.036 7 S CB 0.020 63.096 63.200 -0.206 0.000 1.103 7 S HN 0.529 nan 8.310 nan 0.000 0.466 8 F N 2.999 123.004 119.950 0.092 0.000 2.361 8 F HA 0.435 4.962 4.527 0.000 0.000 0.364 8 F C 1.562 177.280 175.800 -0.136 0.000 1.117 8 F CA -0.542 57.416 58.000 -0.071 0.000 1.071 8 F CB 1.819 40.681 39.000 -0.229 0.000 1.188 8 F HN 0.520 nan 8.300 nan 0.000 0.464 9 S N 1.566 117.288 115.700 0.036 0.000 2.428 9 S HA -0.058 4.412 4.470 0.000 0.000 0.230 9 S C 0.397 174.988 174.600 -0.015 0.000 1.014 9 S CA 0.886 59.099 58.200 0.022 0.000 0.957 9 S CB -0.236 62.979 63.200 0.024 0.000 0.784 9 S HN 0.815 nan 8.310 nan 0.000 0.499 10 E N -1.520 118.629 120.200 -0.085 0.000 2.437 10 E HA 0.438 4.788 4.350 0.000 0.000 0.280 10 E C -1.606 174.810 176.600 -0.305 0.000 1.044 10 E CA -0.940 55.370 56.400 -0.151 0.000 0.826 10 E CB 0.450 30.172 29.700 0.037 0.000 1.358 10 E HN 0.016 nan 8.360 nan 0.000 0.459 11 F N 0.663 120.698 119.950 0.142 0.000 2.422 11 F HA 0.384 4.911 4.527 0.000 0.000 0.333 11 F C 0.311 176.132 175.800 0.034 0.000 1.095 11 F CA -0.610 57.412 58.000 0.036 0.000 1.038 11 F CB 1.770 40.756 39.000 -0.023 0.000 1.156 11 F HN 0.478 nan 8.300 nan 0.000 0.483 12 E N 4.294 124.599 120.200 0.176 0.000 2.165 12 E HA 0.406 4.756 4.350 0.000 0.000 0.266 12 E C -2.742 173.904 176.600 0.076 0.000 0.889 12 E CA -2.440 54.030 56.400 0.115 0.000 0.756 12 E CB 1.537 31.301 29.700 0.108 0.000 1.131 12 E HN 0.231 nan 8.360 nan 0.000 0.411 13 P HA 0.099 nan 4.420 nan 0.000 0.266 13 P C 0.333 177.642 177.300 0.016 0.000 1.195 13 P CA 0.905 64.022 63.100 0.027 0.000 0.768 13 P CB 0.698 32.414 31.700 0.026 0.000 0.838 14 G N 1.569 110.367 108.800 -0.004 0.000 2.162 14 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 14 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 14 G C 0.380 175.276 174.900 -0.005 0.000 0.976 14 G CA -0.259 44.837 45.100 -0.007 0.000 0.655 14 G HN 0.751 nan 8.290 nan 0.000 0.533 15 N N 0.652 119.349 118.700 -0.005 0.000 2.483 15 N HA 0.084 4.824 4.740 0.000 0.000 0.264 15 N C 0.835 176.328 175.510 -0.030 0.000 1.197 15 N CA 0.399 53.450 53.050 0.002 0.000 0.927 15 N CB 0.386 38.872 38.487 -0.002 0.000 1.065 15 N HN 0.219 nan 8.380 nan 0.000 0.461 16 D N 2.874 123.263 120.400 -0.020 0.000 2.183 16 D HA -0.102 4.538 4.640 0.000 0.000 0.203 16 D C 0.611 176.848 176.300 -0.104 0.000 0.969 16 D CA 1.016 54.984 54.000 -0.052 0.000 0.842 16 D CB -0.048 40.730 40.800 -0.037 0.000 0.957 16 D HN 0.656 nan 8.370 nan 0.000 0.484 17 N N 0.045 118.685 118.700 -0.101 0.000 2.521 17 N HA -0.025 4.715 4.740 0.000 0.000 0.188 17 N C -0.369 174.948 175.510 -0.322 0.000 1.146 17 N CA -0.056 52.839 53.050 -0.259 0.000 0.893 17 N CB 0.385 38.800 38.487 -0.119 0.000 0.975 17 N HN -0.030 nan 8.380 nan 0.000 0.451 18 L N 0.668 121.776 121.223 -0.191 0.000 2.356 18 L HA 0.307 4.647 4.340 0.000 0.000 0.277 18 L C -0.255 176.537 176.870 -0.129 0.000 0.996 18 L CA -0.292 54.452 54.840 -0.160 0.000 0.822 18 L CB 1.752 43.706 42.059 -0.174 0.000 1.256 18 L HN -0.249 nan 8.230 nan 0.000 0.413 19 T N 4.824 119.315 114.554 -0.106 0.000 2.756 19 T HA 0.563 4.913 4.350 0.000 0.000 0.290 19 T C -0.294 174.358 174.700 -0.081 0.000 0.985 19 T CA -0.387 61.660 62.100 -0.089 0.000 0.955 19 T CB 0.640 69.461 68.868 -0.079 0.000 0.930 19 T HN 0.087 nan 8.240 nan 0.000 0.451 20 L N 4.193 125.363 121.223 -0.087 0.000 2.289 20 L HA 0.465 4.805 4.340 0.000 0.000 0.285 20 L C 0.412 177.234 176.870 -0.080 0.000 1.049 20 L CA 0.046 54.829 54.840 -0.094 0.000 0.804 20 L CB 1.158 43.156 42.059 -0.102 0.000 1.195 20 L HN 0.592 nan 8.230 nan 0.000 0.428 21 Q N 1.206 120.957 119.800 -0.081 0.000 2.413 21 Q HA 0.715 5.055 4.340 0.000 0.000 0.276 21 Q C 0.445 176.393 176.000 -0.087 0.000 1.099 21 Q CA -0.447 55.310 55.803 -0.076 0.000 0.814 21 Q CB 2.289 30.988 28.738 -0.065 0.000 1.379 21 Q HN 0.800 nan 8.270 nan 0.000 0.436 22 G N 1.081 109.830 108.800 -0.086 0.000 2.566 22 G HA2 -0.387 3.573 3.960 0.000 0.000 0.280 22 G HA3 -0.387 3.573 3.960 0.000 0.000 0.280 22 G C 0.652 175.499 174.900 -0.089 0.000 1.225 22 G CA 0.278 45.322 45.100 -0.094 0.000 0.966 22 G HN 0.865 nan 8.290 nan 0.000 0.560 23 A N -0.420 122.344 122.820 -0.092 0.000 2.119 23 A HA 0.467 4.787 4.320 0.000 0.000 0.217 23 A C 1.816 179.352 177.584 -0.080 0.000 1.153 23 A CA 1.888 53.877 52.037 -0.080 0.000 0.692 23 A CB -0.544 18.412 19.000 -0.075 0.000 0.799 23 A HN 1.796 nan 8.150 nan 0.000 0.458 24 S N -0.512 115.130 115.700 -0.097 0.000 2.715 24 S HA 0.260 4.730 4.470 0.000 0.000 0.318 24 S C -0.351 174.186 174.600 -0.105 0.000 1.242 24 S CA 0.727 58.858 58.200 -0.114 0.000 1.044 24 S CB -0.131 62.982 63.200 -0.144 0.000 0.760 24 S HN 0.616 nan 8.310 nan 0.000 0.501 25 L N 4.898 126.053 121.223 -0.113 0.000 2.556 25 L HA 0.627 4.967 4.340 0.000 0.000 0.257 25 L C -1.707 175.102 176.870 -0.102 0.000 0.955 25 L CA -0.768 54.017 54.840 -0.092 0.000 0.850 25 L CB 1.316 43.339 42.059 -0.060 0.000 1.398 25 L HN 0.565 nan 8.230 nan 0.000 0.412 26 I N 2.981 123.504 120.570 -0.079 0.000 2.362 26 I HA 0.326 4.496 4.170 0.000 0.000 0.289 26 I C 0.473 176.590 176.117 0.000 0.000 0.994 26 I CA -0.474 60.795 61.300 -0.051 0.000 1.158 26 I CB 2.127 40.105 38.000 -0.036 0.000 1.315 26 I HN 0.702 nan 8.210 nan 0.000 0.451 27 T N 1.990 116.560 114.554 0.027 0.000 2.828 27 T HA 0.131 4.481 4.350 0.000 0.000 0.290 27 T C 0.815 175.552 174.700 0.062 0.000 1.019 27 T CA -0.553 61.573 62.100 0.043 0.000 1.031 27 T CB 1.452 70.354 68.868 0.057 0.000 1.001 27 T HN 0.477 nan 8.240 nan 0.000 0.531 28 Q N 0.625 120.457 119.800 0.054 0.000 2.291 28 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 28 Q C 2.416 178.460 176.000 0.072 0.000 0.970 28 Q CA 1.505 57.342 55.803 0.056 0.000 0.876 28 Q CB -0.397 28.366 28.738 0.043 0.000 0.935 28 Q HN 0.953 nan 8.270 nan 0.000 0.455 29 S N -1.474 114.275 115.700 0.082 0.000 2.607 29 S HA 0.155 4.625 4.470 0.000 0.000 0.224 29 S C 1.311 175.988 174.600 0.130 0.000 0.969 29 S CA 0.601 58.859 58.200 0.097 0.000 0.927 29 S CB 0.162 63.422 63.200 0.099 0.000 0.772 29 S HN 0.423 nan 8.310 nan 0.000 0.533 30 G N 0.178 109.065 108.800 0.143 0.000 2.141 30 G HA2 -0.210 3.751 3.960 0.000 0.000 0.231 30 G HA3 -0.210 3.751 3.960 0.000 0.000 0.231 30 G C 0.019 175.098 174.900 0.298 0.000 0.984 30 G CA 0.062 45.280 45.100 0.196 0.000 0.660 30 G HN 1.482 nan 8.290 nan 0.000 0.525 31 V N -0.196 119.865 119.914 0.246 0.000 2.547 31 V HA 0.872 4.992 4.120 0.000 0.000 0.299 31 V C 0.180 176.322 176.094 0.080 0.000 1.040 31 V CA -1.169 61.273 62.300 0.236 0.000 0.913 31 V CB 1.745 33.667 31.823 0.165 0.000 0.992 31 V HN 0.953 nan 8.190 nan 0.000 0.449 32 L N 5.884 127.070 121.223 -0.062 0.000 2.261 32 L HA 0.518 4.858 4.340 0.000 0.000 0.289 32 L C 0.067 176.798 176.870 -0.231 0.000 1.059 32 L CA 0.405 55.047 54.840 -0.330 0.000 0.816 32 L CB 0.857 42.394 42.059 -0.871 0.000 1.191 32 L HN 0.834 nan 8.230 nan 0.000 0.431 33 Q N 5.389 125.095 119.800 -0.155 0.000 2.421 33 Q HA 0.253 4.593 4.340 0.000 0.000 0.242 33 Q C 0.827 176.767 176.000 -0.099 0.000 1.024 33 Q CA -0.256 55.489 55.803 -0.096 0.000 0.891 33 Q CB 1.478 30.189 28.738 -0.046 0.000 1.222 33 Q HN 0.804 nan 8.270 nan 0.000 0.483 34 L N 0.899 122.066 121.223 -0.093 0.000 2.046 34 L HA -0.097 4.243 4.340 0.000 0.000 0.208 34 L C 1.225 178.058 176.870 -0.061 0.000 1.077 34 L CA 1.145 55.922 54.840 -0.105 0.000 0.747 34 L CB -0.281 41.705 42.059 -0.122 0.000 0.896 34 L HN 0.591 nan 8.230 nan 0.000 0.432 35 T N -2.794 111.773 114.554 0.022 0.000 2.918 35 T HA 0.270 4.620 4.350 0.000 0.000 0.286 35 T C -0.267 174.457 174.700 0.039 0.000 1.026 35 T CA -0.935 61.191 62.100 0.042 0.000 1.031 35 T CB 2.277 71.239 68.868 0.156 0.000 1.046 35 T HN -0.038 nan 8.240 nan 0.000 0.479 36 K N 1.321 121.731 120.400 0.017 0.000 2.489 36 K HA 0.246 4.566 4.320 0.000 0.000 0.278 36 K C -0.884 175.742 176.600 0.043 0.000 1.000 36 K CA -0.162 56.132 56.287 0.012 0.000 1.012 36 K CB 0.128 32.619 32.500 -0.016 0.000 0.903 36 K HN 0.599 nan 8.250 nan 0.000 0.485 37 I N 4.486 125.077 120.570 0.035 0.000 2.418 37 I HA 0.144 4.314 4.170 0.000 0.000 0.287 37 I C 0.016 176.160 176.117 0.044 0.000 1.008 37 I CA -1.041 60.289 61.300 0.050 0.000 1.104 37 I CB 1.710 39.734 38.000 0.041 0.000 1.264 37 I HN 0.693 nan 8.210 nan 0.000 0.438 38 N N 4.181 122.918 118.700 0.061 0.000 2.263 38 N HA 0.052 4.792 4.740 0.000 0.000 0.239 38 N C 0.874 176.411 175.510 0.045 0.000 1.317 38 N CA -0.272 52.811 53.050 0.055 0.000 0.909 38 N CB 0.538 39.073 38.487 0.081 0.000 1.171 38 N HN 0.530 nan 8.380 nan 0.000 0.492 39 Q N 0.424 120.248 119.800 0.040 0.000 2.291 39 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 39 Q C 0.733 176.755 176.000 0.037 0.000 0.970 39 Q CA 0.904 56.727 55.803 0.033 0.000 0.876 39 Q CB -0.349 28.407 28.738 0.029 0.000 0.935 39 Q HN 0.594 nan 8.270 nan 0.000 0.455 40 N N -0.654 118.074 118.700 0.046 0.000 2.370 40 N HA 0.010 4.750 4.740 0.000 0.000 0.198 40 N C 0.940 176.475 175.510 0.040 0.000 1.156 40 N CA 0.849 53.926 53.050 0.045 0.000 0.839 40 N CB 0.155 38.677 38.487 0.057 0.000 0.989 40 N HN 0.201 nan 8.380 nan 0.000 0.468 41 G N 0.032 108.856 108.800 0.040 0.000 2.189 41 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 41 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 41 G C -0.048 174.872 174.900 0.033 0.000 0.975 41 G CA 0.642 45.763 45.100 0.034 0.000 0.644 41 G HN 0.405 nan 8.290 nan 0.000 0.537 42 M N 1.676 121.306 119.600 0.051 0.000 2.423 42 M HA 0.377 4.857 4.480 0.000 0.000 0.335 42 M C -2.112 174.263 176.300 0.124 0.000 1.177 42 M CA -2.105 53.228 55.300 0.055 0.000 1.038 42 M CB 1.455 34.087 32.600 0.055 0.000 1.641 42 M HN -0.088 nan 8.290 nan 0.000 0.455 43 P HA 0.085 nan 4.420 nan 0.000 0.264 43 P C -1.108 176.361 177.300 0.281 0.000 1.193 43 P CA 0.042 63.257 63.100 0.192 0.000 0.763 43 P CB 0.361 32.171 31.700 0.183 0.000 0.810 44 A N 5.324 128.264 122.820 0.200 0.000 2.304 44 A HA 0.575 4.895 4.320 0.000 0.000 0.301 44 A C 0.223 177.935 177.584 0.214 0.000 1.132 44 A CA -0.820 51.329 52.037 0.187 0.000 0.819 44 A CB 0.367 19.398 19.000 0.052 0.000 1.094 44 A HN 0.671 nan 8.150 nan 0.000 0.492 45 W N 0.515 121.843 121.300 0.047 0.000 2.166 45 W HA 0.491 5.151 4.660 -0.000 0.000 0.364 45 W C -0.350 176.206 176.519 0.062 0.000 1.344 45 W CA -0.305 57.066 57.345 0.044 0.000 1.471 45 W CB -0.458 28.994 29.460 -0.014 0.000 1.220 45 W HN 0.850 nan 8.180 nan 0.000 0.666 46 D N 0.533 121.036 120.400 0.171 0.000 2.697 46 D HA -0.215 4.425 4.640 0.000 0.000 0.238 46 D C -1.001 175.212 176.300 -0.146 0.000 1.152 46 D CA 1.419 55.410 54.000 -0.016 0.000 0.666 46 D CB -0.960 39.546 40.800 -0.489 0.000 1.037 46 D HN 0.599 nan 8.370 nan 0.000 0.423 47 S N -0.286 115.379 115.700 -0.058 0.000 2.526 47 S HA 0.830 5.300 4.470 0.000 0.000 0.293 47 S C -0.747 173.791 174.600 -0.103 0.000 1.092 47 S CA -0.150 57.996 58.200 -0.090 0.000 0.980 47 S CB 1.901 65.076 63.200 -0.041 0.000 1.048 47 S HN 0.182 nan 8.310 nan 0.000 0.483 48 T N 2.433 116.907 114.554 -0.133 0.000 2.952 48 T HA 0.746 5.096 4.350 0.000 0.000 0.305 48 T C -0.396 174.221 174.700 -0.139 0.000 1.064 48 T CA -0.680 61.327 62.100 -0.156 0.000 1.008 48 T CB 1.572 70.325 68.868 -0.192 0.000 1.078 48 T HN 0.919 nan 8.240 nan 0.000 0.459 49 G N 1.978 110.690 108.800 -0.146 0.000 2.733 49 G HA2 0.754 4.714 3.960 0.000 0.000 0.297 49 G HA3 0.754 4.714 3.960 0.000 0.000 0.297 49 G C -1.598 173.217 174.900 -0.141 0.000 1.422 49 G CA -0.904 44.117 45.100 -0.132 0.000 0.942 49 G HN 0.638 nan 8.290 nan 0.000 0.510 50 R N -0.065 120.364 120.500 -0.118 0.000 2.799 50 R HA 0.801 5.141 4.340 0.000 0.000 0.270 50 R C -1.401 174.843 176.300 -0.092 0.000 1.010 50 R CA -0.924 55.125 56.100 -0.086 0.000 0.916 50 R CB 2.524 32.809 30.300 -0.026 0.000 1.228 50 R HN 0.477 nan 8.270 nan 0.000 0.469 51 T N 1.786 116.283 114.554 -0.095 0.000 2.971 51 T HA 0.479 4.829 4.350 0.000 0.000 0.304 51 T C -1.344 173.337 174.700 -0.032 0.000 1.038 51 T CA -0.648 61.392 62.100 -0.100 0.000 1.007 51 T CB 1.348 70.103 68.868 -0.188 0.000 1.055 51 T HN 0.056 nan 8.240 nan 0.000 0.451 52 L N 2.449 123.681 121.223 0.015 0.000 2.370 52 L HA 0.537 4.877 4.340 0.000 0.000 0.266 52 L C -0.661 176.259 176.870 0.084 0.000 1.002 52 L CA -1.235 53.632 54.840 0.045 0.000 0.818 52 L CB 1.147 43.199 42.059 -0.012 0.000 1.325 52 L HN 0.666 nan 8.230 nan 0.000 0.418 53 Y N 1.253 121.521 120.300 -0.053 0.000 2.377 53 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 53 Y C 1.227 177.063 175.900 -0.106 0.000 1.108 53 Y CA 0.062 58.043 58.100 -0.199 0.000 1.308 53 Y CB 1.410 39.686 38.460 -0.307 0.000 1.216 53 Y HN 0.762 nan 8.280 nan 0.000 0.518 54 A N 5.539 128.020 122.820 -0.565 0.000 2.125 54 A HA -0.078 4.242 4.320 0.000 0.000 0.219 54 A C 0.749 178.147 177.584 -0.310 0.000 1.156 54 A CA 0.990 52.797 52.037 -0.384 0.000 0.671 54 A CB -0.446 18.336 19.000 -0.363 0.000 0.794 54 A HN 0.674 nan 8.150 nan 0.000 0.459 55 K N 0.807 120.978 120.400 -0.382 0.000 2.206 55 K HA 0.385 4.705 4.320 0.000 0.000 0.264 55 K C -2.847 173.854 176.600 0.167 0.000 0.967 55 K CA -2.200 54.059 56.287 -0.047 0.000 0.844 55 K CB 1.651 34.190 32.500 0.064 0.000 1.099 55 K HN 0.109 nan 8.250 nan 0.000 0.441 56 P HA 0.047 nan 4.420 nan 0.000 0.274 56 P C -0.660 176.894 177.300 0.422 0.000 1.231 56 P CA -0.501 62.755 63.100 0.260 0.000 0.790 56 P CB 1.116 32.950 31.700 0.223 0.000 0.951 57 V N 1.152 121.280 119.914 0.357 0.000 2.555 57 V HA 0.343 4.463 4.120 0.000 0.000 0.302 57 V C -0.405 175.728 176.094 0.065 0.000 1.038 57 V CA -0.839 61.628 62.300 0.279 0.000 0.887 57 V CB 1.116 33.077 31.823 0.230 0.000 0.991 57 V HN 0.625 nan 8.190 nan 0.000 0.434 58 H N 4.252 123.051 119.070 -0.452 0.000 3.004 58 H HA 0.301 4.857 4.556 0.000 0.000 0.267 58 H C 0.613 175.705 175.328 -0.393 0.000 1.165 58 H CA -0.404 55.017 56.048 -1.046 0.000 1.450 58 H CB 1.425 30.439 29.762 -1.246 0.000 1.488 58 H HN 0.785 nan 8.280 nan 0.000 0.478 59 I N 6.548 127.037 120.570 -0.135 0.000 2.852 59 I HA 0.001 4.171 4.170 0.000 0.000 0.264 59 I C -0.239 175.971 176.117 0.155 0.000 1.179 59 I CA 0.443 61.782 61.300 0.065 0.000 1.480 59 I CB 0.211 38.308 38.000 0.162 0.000 1.111 59 I HN 0.565 nan 8.210 nan 0.000 0.441 60 W N -0.560 120.589 121.300 -0.252 0.000 3.153 60 W HA 0.403 5.063 4.660 -0.000 0.000 0.316 60 W C -1.980 174.370 176.519 -0.281 0.000 1.255 60 W CA -1.343 55.867 57.345 -0.225 0.000 1.192 60 W CB 0.339 29.765 29.460 -0.056 0.000 1.400 60 W HN -0.112 nan 8.180 nan 0.000 0.568 61 D N 2.516 122.818 120.400 -0.163 0.000 2.408 61 D HA 0.304 4.944 4.640 0.000 0.000 0.243 61 D C 0.879 177.119 176.300 -0.099 0.000 1.075 61 D CA -0.457 53.395 54.000 -0.247 0.000 0.832 61 D CB 1.829 42.538 40.800 -0.152 0.000 1.162 61 D HN 0.407 nan 8.370 nan 0.000 0.515 62 M N 2.440 121.833 119.600 -0.344 0.000 2.229 62 M HA -0.123 4.357 4.480 0.000 0.000 0.264 62 M C 1.083 177.417 176.300 0.057 0.000 1.063 62 M CA 1.344 56.588 55.300 -0.094 0.000 1.114 62 M CB 0.186 32.661 32.600 -0.208 0.000 1.387 62 M HN 0.440 nan 8.290 nan 0.000 0.420 63 T N -0.241 114.324 114.554 0.018 0.000 2.701 63 T HA -0.118 4.232 4.350 0.000 0.000 0.263 63 T C 1.660 176.397 174.700 0.061 0.000 1.040 63 T CA 2.127 64.253 62.100 0.044 0.000 1.147 63 T CB -0.501 68.390 68.868 0.039 0.000 0.865 63 T HN 0.613 nan 8.240 nan 0.000 0.426 64 T N -1.418 113.173 114.554 0.060 0.000 3.065 64 T HA 0.383 4.733 4.350 0.000 0.000 0.252 64 T C 1.800 176.554 174.700 0.089 0.000 1.099 64 T CA 0.813 62.951 62.100 0.063 0.000 1.063 64 T CB -0.100 68.795 68.868 0.044 0.000 0.948 64 T HN 0.541 nan 8.240 nan 0.000 0.506 65 G N 2.008 110.894 108.800 0.144 0.000 2.155 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 65 G C 0.239 175.243 174.900 0.174 0.000 0.983 65 G CA 0.535 45.752 45.100 0.195 0.000 0.676 65 G HN 1.163 nan 8.290 nan 0.000 0.528 66 T N -2.220 112.421 114.554 0.144 0.000 2.909 66 T HA 0.685 5.035 4.350 0.000 0.000 0.289 66 T C 0.209 175.006 174.700 0.161 0.000 1.005 66 T CA -0.131 62.033 62.100 0.106 0.000 1.084 66 T CB 2.576 71.472 68.868 0.046 0.000 0.975 66 T HN 1.685 nan 8.240 nan 0.000 0.509 67 V N 0.540 120.535 119.914 0.134 0.000 2.680 67 V HA 0.871 4.991 4.120 0.000 0.000 0.309 67 V C -0.068 176.119 176.094 0.155 0.000 1.052 67 V CA -0.961 61.450 62.300 0.185 0.000 0.908 67 V CB 1.092 33.022 31.823 0.177 0.000 1.001 67 V HN 1.420 nan 8.190 nan 0.000 0.431 68 A N 4.193 127.128 122.820 0.192 0.000 2.322 68 A HA 0.767 5.087 4.320 0.000 0.000 0.269 68 A C 0.395 178.158 177.584 0.297 0.000 1.094 68 A CA -0.228 51.921 52.037 0.188 0.000 0.807 68 A CB 0.632 19.731 19.000 0.165 0.000 1.047 68 A HN 1.141 nan 8.150 nan 0.000 0.487 69 S N 0.141 115.947 115.700 0.177 0.000 2.525 69 S HA 0.757 5.227 4.470 0.000 0.000 0.290 69 S C -0.689 174.001 174.600 0.150 0.000 1.152 69 S CA -0.248 58.011 58.200 0.098 0.000 1.072 69 S CB 0.509 63.684 63.200 -0.042 0.000 1.027 69 S HN 0.731 nan 8.310 nan 0.000 0.500 70 F N -0.012 119.978 119.950 0.067 0.000 2.664 70 F HA 0.838 5.365 4.527 0.000 0.000 0.317 70 F C -0.749 174.968 175.800 -0.139 0.000 1.108 70 F CA -1.005 56.927 58.000 -0.114 0.000 0.957 70 F CB 1.364 40.320 39.000 -0.074 0.000 1.365 70 F HN 0.502 nan 8.300 nan 0.000 0.475 71 E N 0.519 120.674 120.200 -0.075 0.000 2.335 71 E HA 0.458 4.808 4.350 0.000 0.000 0.280 71 E C -2.002 174.521 176.600 -0.128 0.000 0.918 71 E CA -0.583 55.751 56.400 -0.110 0.000 0.765 71 E CB 2.556 32.148 29.700 -0.181 0.000 1.218 71 E HN 0.930 nan 8.360 nan 0.000 0.425 72 T N 2.849 117.409 114.554 0.010 0.000 2.909 72 T HA 0.647 4.997 4.350 0.000 0.000 0.299 72 T C -1.381 173.382 174.700 0.105 0.000 1.073 72 T CA -0.529 61.641 62.100 0.116 0.000 0.999 72 T CB 1.016 70.013 68.868 0.215 0.000 1.098 72 T HN 0.453 nan 8.240 nan 0.000 0.477 73 R N 2.446 123.087 120.500 0.235 0.000 2.621 73 R HA 0.747 5.087 4.340 0.000 0.000 0.284 73 R C -1.392 175.187 176.300 0.466 0.000 0.998 73 R CA -0.738 55.461 56.100 0.166 0.000 0.895 73 R CB 1.711 32.048 30.300 0.060 0.000 1.195 73 R HN 0.651 nan 8.270 nan 0.000 0.450 74 F N -1.286 118.805 119.950 0.235 0.000 2.693 74 F HA 0.678 5.205 4.527 0.000 0.000 0.309 74 F C -1.097 174.836 175.800 0.222 0.000 1.129 74 F CA -1.058 57.118 58.000 0.293 0.000 0.948 74 F CB 1.639 40.785 39.000 0.243 0.000 1.315 74 F HN 0.400 nan 8.300 nan 0.000 0.447 75 S N 1.528 117.520 115.700 0.487 0.000 2.521 75 S HA 0.902 5.372 4.470 0.000 0.000 0.295 75 S C -1.208 173.720 174.600 0.548 0.000 1.098 75 S CA -0.575 57.824 58.200 0.331 0.000 0.999 75 S CB 1.859 65.190 63.200 0.219 0.000 1.034 75 S HN 1.306 nan 8.310 nan 0.000 0.483 76 F N -0.681 119.429 119.950 0.266 0.000 2.754 76 F HA 0.926 5.453 4.527 -0.000 0.000 0.320 76 F C -0.890 175.075 175.800 0.276 0.000 1.156 76 F CA -0.817 57.323 58.000 0.232 0.000 0.950 76 F CB 1.177 40.255 39.000 0.130 0.000 1.388 76 F HN 0.810 nan 8.300 nan 0.000 0.485 77 S N 0.706 116.603 115.700 0.328 0.000 2.536 77 S HA 0.795 5.265 4.470 0.000 0.000 0.271 77 S C -1.532 173.256 174.600 0.314 0.000 1.134 77 S CA -0.662 57.678 58.200 0.234 0.000 0.897 77 S CB 1.489 64.894 63.200 0.342 0.000 1.094 77 S HN 0.811 nan 8.310 nan 0.000 0.473 78 I N 1.868 122.605 120.570 0.280 0.000 2.418 78 I HA 0.441 4.611 4.170 0.000 0.000 0.287 78 I C -0.276 175.907 176.117 0.110 0.000 1.008 78 I CA -0.303 61.108 61.300 0.185 0.000 1.104 78 I CB 1.850 40.015 38.000 0.274 0.000 1.264 78 I HN 0.773 nan 8.210 nan 0.000 0.438 79 E N 6.337 126.559 120.200 0.036 0.000 2.145 79 E HA 0.334 4.684 4.350 0.000 0.000 0.270 79 E C -1.080 175.516 176.600 -0.006 0.000 0.906 79 E CA -0.596 55.816 56.400 0.021 0.000 0.761 79 E CB 1.280 30.988 29.700 0.013 0.000 1.116 79 E HN 0.512 nan 8.360 nan 0.000 0.408 80 Q N 5.359 125.161 119.800 0.004 0.000 2.563 80 Q HA 0.202 4.542 4.340 0.000 0.000 0.232 80 Q C -1.746 174.228 176.000 -0.043 0.000 1.106 80 Q CA -1.634 54.178 55.803 0.015 0.000 0.913 80 Q CB 1.375 30.144 28.738 0.051 0.000 1.175 80 Q HN 0.475 nan 8.270 nan 0.000 0.540 81 P HA -0.132 nan 4.420 nan 0.000 0.231 81 P C -0.461 176.649 177.300 -0.317 0.000 1.168 81 P CA 0.688 63.614 63.100 -0.289 0.000 0.779 81 P CB 0.333 31.771 31.700 -0.436 0.000 0.844 82 Y N -0.232 120.080 120.300 0.019 0.000 2.299 82 Y HA 0.169 4.719 4.550 0.000 0.000 0.326 82 Y C 2.208 178.112 175.900 0.007 0.000 1.164 82 Y CA -0.231 57.876 58.100 0.011 0.000 1.234 82 Y CB 0.536 39.001 38.460 0.007 0.000 1.219 82 Y HN -0.290 nan 8.280 nan 0.000 0.497 83 T N 1.531 116.180 114.554 0.159 0.000 2.812 83 T HA 0.058 4.408 4.350 0.000 0.000 0.264 83 T C 0.969 175.715 174.700 0.078 0.000 1.042 83 T CA 1.496 63.647 62.100 0.085 0.000 1.140 83 T CB -0.146 68.756 68.868 0.057 0.000 0.870 83 T HN 0.731 nan 8.240 nan 0.000 0.445 84 R N 1.241 121.792 120.500 0.084 0.000 2.680 84 R HA 0.649 4.989 4.340 0.000 0.000 0.269 84 R C -3.074 173.216 176.300 -0.018 0.000 1.026 84 R CA -1.800 54.319 56.100 0.031 0.000 0.889 84 R CB -0.370 nan 30.300 nan 0.000 1.241 84 R HN 0.100 nan 8.270 nan 0.000 0.463 85 P HA 0.470 nan 4.420 nan 0.000 0.318 85 P C -0.534 176.783 177.300 0.028 0.000 1.309 85 P CA -0.553 62.527 63.100 -0.033 0.000 0.736 85 P CB 0.344 31.994 31.700 -0.083 0.000 1.440 86 L N 1.403 122.667 121.223 0.068 0.000 2.490 86 L HA 0.205 4.545 4.340 0.000 0.000 0.274 86 L C -1.639 175.328 176.870 0.161 0.000 1.201 86 L CA -1.115 53.807 54.840 0.137 0.000 0.869 86 L CB -1.245 40.944 42.059 0.217 0.000 1.123 86 L HN 0.341 nan 8.230 nan 0.000 0.484 87 P HA 0.438 nan 4.420 nan 0.000 0.274 87 P C -1.320 176.113 177.300 0.221 0.000 1.237 87 P CA -0.423 62.785 63.100 0.180 0.000 0.793 87 P CB 1.474 33.273 31.700 0.164 0.000 0.977 88 A N 0.774 123.703 122.820 0.182 0.000 2.586 88 A HA 0.410 4.730 4.320 0.000 0.000 0.291 88 A C -0.215 177.511 177.584 0.238 0.000 1.062 88 A CA -0.448 51.694 52.037 0.175 0.000 0.666 88 A CB 0.633 19.586 19.000 -0.078 0.000 1.281 88 A HN 0.468 nan 8.150 nan 0.000 0.421 89 D N -0.467 120.081 120.400 0.246 0.000 2.469 89 D HA 0.417 5.057 4.640 0.000 0.000 0.240 89 D C 0.806 177.239 176.300 0.221 0.000 1.087 89 D CA 1.594 55.712 54.000 0.197 0.000 0.876 89 D CB 1.463 42.343 40.800 0.133 0.000 1.160 89 D HN 1.439 nan 8.370 nan 0.000 0.497 90 G N 0.795 109.749 108.800 0.256 0.000 2.347 90 G HA2 0.242 4.202 3.960 0.000 0.000 0.341 90 G HA3 0.242 4.202 3.960 0.000 0.000 0.341 90 G C -1.877 173.018 174.900 -0.009 0.000 1.287 90 G CA -0.500 44.751 45.100 0.252 0.000 0.984 90 G HN 0.152 nan 8.290 nan 0.000 0.526 91 L N -2.334 118.944 121.223 0.093 0.000 2.350 91 L HA 1.001 5.341 4.340 0.000 0.000 0.260 91 L C -0.085 176.849 176.870 0.108 0.000 1.015 91 L CA -1.428 53.395 54.840 -0.029 0.000 0.821 91 L CB 1.829 43.826 42.059 -0.103 0.000 1.370 91 L HN 1.318 nan 8.230 nan 0.000 0.416 92 V N -0.459 119.484 119.914 0.047 0.000 2.971 92 V HA 0.597 4.717 4.120 0.000 0.000 0.309 92 V C -1.013 175.178 176.094 0.162 0.000 1.130 92 V CA -0.496 61.898 62.300 0.156 0.000 0.964 92 V CB 1.699 33.563 31.823 0.069 0.000 1.029 92 V HN 0.880 nan 8.190 nan 0.000 0.427 93 F N 5.436 125.475 119.950 0.147 0.000 2.420 93 F HA 0.889 5.416 4.527 -0.000 0.000 0.342 93 F C -0.889 175.029 175.800 0.197 0.000 1.113 93 F CA -1.315 56.714 58.000 0.048 0.000 1.059 93 F CB 1.255 40.376 39.000 0.203 0.000 1.128 93 F HN 0.598 nan 8.300 nan 0.000 0.475 94 F N 4.311 123.693 119.950 -0.948 0.000 2.643 94 F HA 0.832 5.359 4.527 0.000 0.000 0.314 94 F C -1.815 173.542 175.800 -0.739 0.000 1.096 94 F CA -1.762 55.815 58.000 -0.706 0.000 0.953 94 F CB 1.659 40.410 39.000 -0.416 0.000 1.345 94 F HN 0.366 nan 8.300 nan 0.000 0.468 95 M N 1.643 121.045 119.600 -0.330 0.000 2.393 95 M HA 0.762 5.242 4.480 0.000 0.000 0.299 95 M C -0.346 175.951 176.300 -0.005 0.000 1.103 95 M CA -0.476 54.661 55.300 -0.272 0.000 0.910 95 M CB 2.353 34.814 32.600 -0.232 0.000 1.659 95 M HN 1.130 nan 8.290 nan 0.000 0.445 96 G N 1.892 110.708 108.800 0.027 0.000 2.554 96 G HA2 0.619 4.579 3.960 0.000 0.000 0.306 96 G HA3 0.619 4.579 3.960 0.000 0.000 0.306 96 G C -3.457 171.498 174.900 0.091 0.000 1.320 96 G CA -0.970 44.187 45.100 0.094 0.000 0.800 96 G HN 0.309 nan 8.290 nan 0.000 0.481 97 P HA 0.186 nan 4.420 nan 0.000 0.264 97 P C 0.752 178.096 177.300 0.074 0.000 1.183 97 P CA 0.233 63.388 63.100 0.092 0.000 0.763 97 P CB 0.389 32.137 31.700 0.079 0.000 0.807 98 T N 0.521 115.119 114.554 0.073 0.000 2.855 98 T HA 0.081 4.431 4.350 0.000 0.000 0.314 98 T C 0.377 175.089 174.700 0.020 0.000 1.077 98 T CA -0.581 61.547 62.100 0.047 0.000 1.095 98 T CB -0.035 68.858 68.868 0.042 0.000 0.987 98 T HN 0.391 nan 8.240 nan 0.000 0.546 99 K N -0.392 120.010 120.400 0.004 0.000 3.096 99 K HA -0.145 4.175 4.320 0.000 0.000 0.266 99 K C 0.390 176.988 176.600 -0.003 0.000 1.043 99 K CA 1.007 57.288 56.287 -0.011 0.000 0.758 99 K CB -2.583 29.902 32.500 -0.024 0.000 1.260 99 K HN 1.098 nan 8.250 nan 0.000 0.481 100 S N -0.454 115.255 115.700 0.014 0.000 2.646 100 S HA 0.647 5.117 4.470 0.000 0.000 0.276 100 S C 0.245 174.839 174.600 -0.010 0.000 1.222 100 S CA -0.826 57.380 58.200 0.009 0.000 1.014 100 S CB 2.419 65.638 63.200 0.033 0.000 0.991 100 S HN 0.110 nan 8.310 nan 0.000 0.533 101 K N 0.608 120.987 120.400 -0.035 0.000 2.295 101 K HA 0.567 4.887 4.320 0.000 0.000 0.239 101 K C -2.923 173.624 176.600 -0.089 0.000 0.991 101 K CA -2.344 53.910 56.287 -0.054 0.000 0.845 101 K CB 0.705 33.173 32.500 -0.053 0.000 1.197 101 K HN 0.410 nan 8.250 nan 0.000 0.441 102 P HA 0.015 nan 4.420 nan 0.000 0.265 102 P C -0.701 176.510 177.300 -0.148 0.000 1.193 102 P CA 0.301 63.311 63.100 -0.150 0.000 0.765 102 P CB 0.612 32.230 31.700 -0.136 0.000 0.823 103 A N 3.374 126.081 122.820 -0.188 0.000 3.204 103 A HA 0.292 4.612 4.320 0.000 0.000 0.197 103 A C 0.147 177.652 177.584 -0.133 0.000 1.915 103 A CA -0.095 51.852 52.037 -0.150 0.000 0.878 103 A CB -0.100 18.793 19.000 -0.178 0.000 1.868 103 A HN 0.452 nan 8.150 nan 0.000 0.685 104 Q N -0.131 119.607 119.800 -0.104 0.000 2.373 104 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 104 Q C 0.579 176.565 176.000 -0.024 0.000 0.980 104 Q CA 0.584 56.354 55.803 -0.055 0.000 0.882 104 Q CB 0.927 29.636 28.738 -0.048 0.000 1.249 104 Q HN 0.793 nan 8.270 nan 0.000 0.438 105 G N 0.594 109.292 108.800 -0.171 0.000 2.582 105 G HA2 0.296 4.256 3.960 0.000 0.000 0.232 105 G HA3 0.296 4.256 3.960 0.000 0.000 0.232 105 G C -0.646 174.180 174.900 -0.124 0.000 1.458 105 G CA -0.145 44.780 45.100 -0.292 0.000 1.062 105 G HN 0.632 nan 8.290 nan 0.000 0.566 106 Y N -1.488 118.843 120.300 0.052 0.000 2.885 106 Y HA -0.315 4.235 4.550 0.000 0.000 0.466 106 Y C 2.420 178.330 175.900 0.018 0.000 1.189 106 Y CA 0.806 58.917 58.100 0.019 0.000 2.539 106 Y CB -1.668 36.807 38.460 0.024 0.000 1.224 106 Y HN 0.807 nan 8.280 nan 0.000 0.631 107 G N -1.261 107.655 108.800 0.194 0.000 2.501 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 107 G C 0.877 175.854 174.900 0.128 0.000 1.114 107 G CA 1.328 46.540 45.100 0.187 0.000 0.757 107 G HN 0.563 nan 8.290 nan 0.000 0.559 108 Y N -0.289 120.195 120.300 0.308 0.000 2.529 108 Y HA 0.327 4.877 4.550 -0.000 0.000 0.290 108 Y C 1.720 177.650 175.900 0.051 0.000 1.177 108 Y CA -0.682 57.509 58.100 0.152 0.000 1.305 108 Y CB -0.076 38.432 38.460 0.081 0.000 1.047 108 Y HN 0.018 nan 8.280 nan 0.000 0.522 109 L N -0.435 120.854 121.223 0.110 0.000 4.312 109 L HA -0.377 3.963 4.340 0.000 0.000 0.427 109 L C 1.473 178.247 176.870 -0.160 0.000 1.149 109 L CA 0.888 55.712 54.840 -0.027 0.000 0.978 109 L CB -2.047 40.005 42.059 -0.012 0.000 1.963 109 L HN 0.525 nan 8.230 nan 0.000 0.970 110 G N 0.199 108.913 108.800 -0.143 0.000 2.162 110 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 110 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 110 G C 0.541 175.194 174.900 -0.411 0.000 0.976 110 G CA 0.626 45.579 45.100 -0.246 0.000 0.655 110 G HN 0.858 nan 8.290 nan 0.000 0.533 111 I N -4.618 115.640 120.570 -0.520 0.000 4.439 111 I HA 0.652 4.822 4.170 0.000 0.000 0.331 111 I C 0.095 175.622 176.117 -0.982 0.000 1.345 111 I CA -0.572 60.201 61.300 -0.878 0.000 1.193 111 I CB 0.295 37.532 38.000 -1.272 0.000 1.221 111 I HN -0.069 nan 8.210 nan 0.000 0.429 112 F N 1.118 120.881 119.950 -0.311 0.000 2.620 112 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 112 F C 0.902 176.526 175.800 -0.293 0.000 1.069 112 F CA -0.996 56.750 58.000 -0.424 0.000 0.953 112 F CB 1.062 39.781 39.000 -0.468 0.000 1.322 112 F HN -0.232 nan 8.300 nan 0.000 0.479 113 N N 0.224 118.925 118.700 0.001 0.000 2.348 113 N HA 0.071 4.811 4.740 0.000 0.000 0.183 113 N C -0.585 174.577 175.510 -0.580 0.000 1.094 113 N CA 0.347 53.270 53.050 -0.211 0.000 0.885 113 N CB 0.211 38.696 38.487 -0.004 0.000 1.065 113 N HN 0.733 nan 8.380 nan 0.000 0.472 114 N N -1.376 117.042 118.700 -0.470 0.000 3.243 114 N HA 0.123 4.863 4.740 0.000 0.000 0.280 114 N C -0.201 175.184 175.510 -0.208 0.000 1.545 114 N CA -0.581 52.193 53.050 -0.459 0.000 0.854 114 N CB 0.400 38.803 38.487 -0.140 0.000 1.612 114 N HN -0.189 nan 8.380 nan 0.000 0.577 115 S N -3.469 112.184 115.700 -0.078 0.000 2.577 115 S HA 0.309 4.779 4.470 0.000 0.000 0.219 115 S C 0.587 175.080 174.600 -0.178 0.000 0.962 115 S CA -0.127 57.915 58.200 -0.264 0.000 0.921 115 S CB -1.018 62.041 63.200 -0.234 0.000 0.789 115 S HN 0.891 nan 8.310 nan 0.000 0.497 116 K N 1.403 121.754 120.400 -0.081 0.000 2.174 116 K HA 0.446 4.766 4.320 0.000 0.000 0.275 116 K C -0.216 176.370 176.600 -0.023 0.000 1.015 116 K CA -0.846 55.417 56.287 -0.039 0.000 0.933 116 K CB 0.095 32.586 32.500 -0.015 0.000 1.025 116 K HN 0.576 nan 8.250 nan 0.000 0.463 117 Q N 1.862 121.642 119.800 -0.033 0.000 2.307 117 Q HA 0.160 4.500 4.340 0.000 0.000 0.261 117 Q C -1.123 174.897 176.000 0.032 0.000 1.051 117 Q CA -0.197 55.600 55.803 -0.010 0.000 0.911 117 Q CB 0.590 29.313 28.738 -0.025 0.000 1.227 117 Q HN 0.681 nan 8.270 nan 0.000 0.418 118 D N 3.709 124.174 120.400 0.110 0.000 2.469 118 D HA 0.146 4.786 4.640 0.000 0.000 0.251 118 D C 0.087 176.419 176.300 0.052 0.000 1.173 118 D CA -0.399 53.592 54.000 -0.015 0.000 0.882 118 D CB 0.788 41.419 40.800 -0.281 0.000 1.129 118 D HN 0.710 nan 8.370 nan 0.000 0.549 119 N N 1.589 120.312 118.700 0.039 0.000 2.503 119 N HA -0.176 4.564 4.740 0.000 0.000 0.189 119 N C 1.305 176.850 175.510 0.058 0.000 1.048 119 N CA 0.387 53.477 53.050 0.067 0.000 0.905 119 N CB 0.300 38.814 38.487 0.044 0.000 0.951 119 N HN 0.281 nan 8.380 nan 0.000 0.446 120 S N -0.176 115.509 115.700 -0.024 0.000 2.453 120 S HA -0.074 4.396 4.470 0.000 0.000 0.231 120 S C 1.529 176.124 174.600 -0.008 0.000 1.005 120 S CA 0.522 58.688 58.200 -0.056 0.000 0.949 120 S CB -0.120 62.987 63.200 -0.155 0.000 0.774 120 S HN 0.289 nan 8.310 nan 0.000 0.510 121 Y N 1.461 121.802 120.300 0.068 0.000 2.181 121 Y HA 0.027 4.577 4.550 -0.000 0.000 0.288 121 Y C 1.545 177.499 175.900 0.089 0.000 1.146 121 Y CA 1.235 59.394 58.100 0.098 0.000 1.164 121 Y CB -0.536 38.051 38.460 0.211 0.000 0.982 121 Y HN 0.361 nan 8.280 nan 0.000 0.515 122 Q N 0.192 120.150 119.800 0.262 0.000 2.453 122 Q HA -0.199 4.141 4.340 0.000 0.000 0.294 122 Q C -0.621 175.483 176.000 0.173 0.000 1.295 122 Q CA 0.832 56.748 55.803 0.187 0.000 0.853 122 Q CB -2.267 26.566 28.738 0.158 0.000 1.193 122 Q HN 0.252 nan 8.270 nan 0.000 0.461 123 T N 0.829 115.502 114.554 0.199 0.000 2.824 123 T HA 0.633 4.983 4.350 0.000 0.000 0.282 123 T C -0.887 173.901 174.700 0.147 0.000 0.993 123 T CA -0.676 61.496 62.100 0.121 0.000 0.967 123 T CB 1.535 70.380 68.868 -0.039 0.000 0.960 123 T HN 0.253 nan 8.240 nan 0.000 0.441 124 L N 2.928 124.213 121.223 0.104 0.000 2.341 124 L HA 0.901 5.241 4.340 0.000 0.000 0.278 124 L C -0.185 176.757 176.870 0.121 0.000 1.005 124 L CA 0.027 54.943 54.840 0.126 0.000 0.818 124 L CB 1.297 43.421 42.059 0.108 0.000 1.259 124 L HN 0.776 nan 8.230 nan 0.000 0.418 125 G N 3.534 112.437 108.800 0.172 0.000 2.667 125 G HA2 0.602 4.562 3.960 0.000 0.000 0.298 125 G HA3 0.602 4.562 3.960 0.000 0.000 0.298 125 G C -2.004 173.030 174.900 0.223 0.000 1.377 125 G CA -0.554 44.654 45.100 0.179 0.000 0.964 125 G HN 0.453 nan 8.290 nan 0.000 0.493 126 V N 1.879 121.967 119.914 0.290 0.000 2.326 126 V HA 0.364 4.484 4.120 0.000 0.000 0.281 126 V C 0.081 176.200 176.094 0.043 0.000 1.015 126 V CA -0.716 61.701 62.300 0.196 0.000 0.823 126 V CB 0.716 32.742 31.823 0.338 0.000 1.009 126 V HN 0.930 nan 8.190 nan 0.000 0.436 127 E N 4.008 124.140 120.200 -0.113 0.000 2.248 127 E HA 0.644 4.994 4.350 0.000 0.000 0.272 127 E C -1.468 174.799 176.600 -0.556 0.000 1.008 127 E CA -0.708 55.602 56.400 -0.150 0.000 0.856 127 E CB 1.558 31.279 29.700 0.035 0.000 1.120 127 E HN 0.412 nan 8.360 nan 0.000 0.397 128 F N 1.321 121.343 119.950 0.120 0.000 2.564 128 F HA 0.212 4.739 4.527 0.000 0.000 0.361 128 F C -0.315 175.568 175.800 0.139 0.000 1.161 128 F CA -0.951 57.160 58.000 0.185 0.000 1.198 128 F CB 1.096 40.169 39.000 0.122 0.000 1.424 128 F HN 0.430 nan 8.300 nan 0.000 0.517 129 D N 1.406 121.819 120.400 0.021 0.000 2.312 129 D HA 0.130 4.770 4.640 0.000 0.000 0.252 129 D C 1.069 177.297 176.300 -0.119 0.000 1.150 129 D CA 0.253 54.173 54.000 -0.133 0.000 0.870 129 D CB 1.519 42.007 40.800 -0.520 0.000 1.153 129 D HN 0.550 nan 8.370 nan 0.000 0.457 130 T N 0.747 115.339 114.554 0.064 0.000 3.054 130 T HA 0.189 4.539 4.350 0.000 0.000 0.255 130 T C 0.345 175.124 174.700 0.132 0.000 1.035 130 T CA -0.423 61.728 62.100 0.084 0.000 0.941 130 T CB -0.030 68.941 68.868 0.172 0.000 1.026 130 T HN 0.222 nan 8.240 nan 0.000 0.533 131 F N 1.686 121.626 119.950 -0.016 0.000 2.540 131 F HA 0.664 5.191 4.527 0.000 0.000 0.317 131 F C -0.412 175.357 175.800 -0.051 0.000 1.104 131 F CA -1.245 56.738 58.000 -0.028 0.000 0.913 131 F CB 2.353 41.339 39.000 -0.022 0.000 1.170 131 F HN -0.066 nan 8.300 nan 0.000 0.450 132 S N 4.822 120.001 115.700 -0.868 0.000 2.399 132 S HA 0.369 4.839 4.470 0.000 0.000 0.301 132 S C -0.391 173.797 174.600 -0.688 0.000 1.093 132 S CA -0.455 57.399 58.200 -0.578 0.000 1.077 132 S CB -0.565 62.369 63.200 -0.444 0.000 0.980 132 S HN 0.734 nan 8.310 nan 0.000 0.494 133 N N 2.901 121.289 118.700 -0.520 0.000 2.413 133 N HA 0.378 5.118 4.740 0.000 0.000 0.266 133 N C 1.654 176.743 175.510 -0.702 0.000 1.238 133 N CA 0.163 52.777 53.050 -0.727 0.000 0.972 133 N CB 0.159 37.687 38.487 -1.598 0.000 1.210 133 N HN 0.660 nan 8.380 nan 0.000 0.547 134 Q N -0.087 119.356 119.800 -0.597 0.000 2.234 134 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 134 Q C 1.441 177.362 176.000 -0.133 0.000 0.980 134 Q CA 2.305 57.956 55.803 -0.254 0.000 0.869 134 Q CB -1.256 27.429 28.738 -0.088 0.000 0.912 134 Q HN 0.892 nan 8.270 nan 0.000 0.436 135 W N -0.122 121.183 121.300 0.008 0.000 3.290 135 W HA 0.434 5.094 4.660 0.000 0.000 0.287 135 W C -0.532 175.980 176.519 -0.012 0.000 1.288 135 W CA -0.535 56.811 57.345 0.000 0.000 1.725 135 W CB 0.351 29.816 29.460 0.008 0.000 1.103 135 W HN 0.021 nan 8.180 nan 0.000 0.670 136 D N 2.432 122.729 120.400 -0.172 0.000 2.332 136 D HA 0.243 4.883 4.640 0.000 0.000 0.252 136 D C -1.895 174.335 176.300 -0.116 0.000 1.050 136 D CA -1.443 52.516 54.000 -0.067 0.000 0.970 136 D CB 1.231 41.995 40.800 -0.060 0.000 1.141 136 D HN -0.178 nan 8.370 nan 0.000 0.485 137 P HA 0.190 nan 4.420 nan 0.000 0.274 137 P C -2.194 175.023 177.300 -0.138 0.000 1.256 137 P CA -1.108 61.898 63.100 -0.157 0.000 0.795 137 P CB 0.382 31.954 31.700 -0.214 0.000 1.038 138 P HA -0.112 nan 4.420 nan 0.000 0.216 138 P C 0.059 177.310 177.300 -0.082 0.000 1.150 138 P CA 1.537 64.576 63.100 -0.100 0.000 0.837 138 P CB -0.045 31.609 31.700 -0.076 0.000 0.786 139 Q N 0.065 119.833 119.800 -0.054 0.000 2.304 139 Q HA 0.358 4.698 4.340 0.000 0.000 0.260 139 Q C -0.241 175.802 176.000 0.071 0.000 0.965 139 Q CA -0.080 55.714 55.803 -0.015 0.000 0.898 139 Q CB 0.532 29.269 28.738 -0.003 0.000 1.196 139 Q HN 0.007 nan 8.270 nan 0.000 0.402 140 V N -0.517 119.400 119.914 0.006 0.000 2.971 140 V HA 0.773 4.893 4.120 0.000 0.000 0.309 140 V C -2.559 173.442 176.094 -0.157 0.000 1.130 140 V CA -2.306 59.981 62.300 -0.021 0.000 0.964 140 V CB 1.720 33.511 31.823 -0.054 0.000 1.029 140 V HN 0.722 nan 8.190 nan 0.000 0.427 141 P HA 0.463 nan 4.420 nan 0.000 0.276 141 P C -1.199 175.897 177.300 -0.339 0.000 1.252 141 P CA 0.172 63.020 63.100 -0.421 0.000 0.802 141 P CB 0.659 31.934 31.700 -0.707 0.000 1.035 142 H N -1.111 117.982 119.070 0.038 0.000 3.012 142 H HA 0.517 5.073 4.556 0.000 0.000 0.367 142 H C -0.961 174.589 175.328 0.370 0.000 1.211 142 H CA -1.044 55.153 56.048 0.248 0.000 1.139 142 H CB 0.840 30.666 29.762 0.106 0.000 1.838 142 H HN 0.193 nan 8.280 nan 0.000 0.550 143 I N 1.405 122.227 120.570 0.419 0.000 2.440 143 I HA 0.487 4.657 4.170 0.000 0.000 0.294 143 I C 0.597 176.790 176.117 0.127 0.000 0.995 143 I CA -0.247 61.072 61.300 0.031 0.000 1.306 143 I CB 1.702 39.659 38.000 -0.072 0.000 1.407 143 I HN 0.771 nan 8.210 nan 0.000 0.501 144 G N 6.107 114.919 108.800 0.019 0.000 2.682 144 G HA2 0.667 4.627 3.960 0.000 0.000 0.300 144 G HA3 0.667 4.627 3.960 0.000 0.000 0.300 144 G C -1.120 173.817 174.900 0.061 0.000 1.391 144 G CA -0.512 44.655 45.100 0.113 0.000 0.990 144 G HN 0.455 nan 8.290 nan 0.000 0.501 145 I N 2.082 122.704 120.570 0.088 0.000 2.307 145 I HA 0.228 4.398 4.170 0.000 0.000 0.289 145 I C -0.911 175.271 176.117 0.108 0.000 1.021 145 I CA -0.694 60.670 61.300 0.107 0.000 1.224 145 I CB 1.529 39.596 38.000 0.112 0.000 1.376 145 I HN 0.232 nan 8.210 nan 0.000 0.470 146 D N 6.882 127.362 120.400 0.133 0.000 2.303 146 D HA 0.333 4.973 4.640 0.000 0.000 0.236 146 D C -0.466 175.923 176.300 0.149 0.000 1.068 146 D CA -0.162 53.916 54.000 0.131 0.000 0.830 146 D CB 2.435 43.362 40.800 0.212 0.000 1.109 146 D HN 0.048 nan 8.370 nan 0.000 0.496 147 V N 3.834 123.800 119.914 0.088 0.000 2.325 147 V HA 0.204 4.324 4.120 0.000 0.000 0.280 147 V C 0.335 176.474 176.094 0.074 0.000 1.016 147 V CA -0.883 61.477 62.300 0.099 0.000 0.818 147 V CB 0.577 32.445 31.823 0.074 0.000 1.019 147 V HN 0.542 nan 8.190 nan 0.000 0.434 148 N N 1.850 120.644 118.700 0.157 0.000 2.714 148 N HA -0.185 4.555 4.740 0.000 0.000 0.250 148 N C 0.007 175.460 175.510 -0.094 0.000 1.117 148 N CA 1.589 54.750 53.050 0.186 0.000 0.719 148 N CB -0.612 37.987 38.487 0.186 0.000 1.081 148 N HN 0.843 nan 8.380 nan 0.000 0.557 149 S N -1.055 114.325 115.700 -0.533 0.000 2.558 149 S HA 0.412 4.882 4.470 0.000 0.000 0.277 149 S C 0.323 174.256 174.600 -1.111 0.000 1.143 149 S CA -0.682 56.984 58.200 -0.889 0.000 0.865 149 S CB 0.872 63.853 63.200 -0.365 0.000 1.102 149 S HN 0.027 nan 8.310 nan 0.000 0.454 150 I N 2.907 122.757 120.570 -1.201 0.000 3.001 150 I HA 0.282 4.452 4.170 0.000 0.000 0.268 150 I C 1.124 177.001 176.117 -0.401 0.000 1.267 150 I CA 0.806 61.682 61.300 -0.707 0.000 1.472 150 I CB -0.265 37.303 38.000 -0.721 0.000 1.089 150 I HN 0.614 nan 8.210 nan 0.000 0.468 151 R N 0.890 121.161 120.500 -0.380 0.000 2.308 151 R HA 0.254 4.594 4.340 0.000 0.000 0.325 151 R C -0.004 176.274 176.300 -0.036 0.000 1.161 151 R CA -0.097 55.944 56.100 -0.098 0.000 1.022 151 R CB 0.124 30.397 30.300 -0.044 0.000 1.091 151 R HN 0.218 nan 8.270 nan 0.000 0.497 152 S N 4.366 120.093 115.700 0.046 0.000 2.558 152 S HA -0.057 4.413 4.470 0.000 0.000 0.287 152 S C 1.611 176.232 174.600 0.035 0.000 1.321 152 S CA -0.164 58.068 58.200 0.053 0.000 1.048 152 S CB 0.417 63.673 63.200 0.094 0.000 0.844 152 S HN 0.743 nan 8.310 nan 0.000 0.512 153 I N -1.807 118.786 120.570 0.038 0.000 3.226 153 I HA 0.368 4.538 4.170 0.000 0.000 0.277 153 I C 0.452 176.592 176.117 0.039 0.000 1.243 153 I CA 0.455 61.776 61.300 0.034 0.000 1.459 153 I CB 0.079 38.103 38.000 0.040 0.000 1.093 153 I HN 0.260 nan 8.210 nan 0.000 0.453 154 K N 0.442 120.872 120.400 0.049 0.000 2.542 154 K HA 0.576 4.896 4.320 0.000 0.000 0.259 154 K C -1.239 175.393 176.600 0.054 0.000 0.932 154 K CA -0.368 55.949 56.287 0.050 0.000 0.820 154 K CB 2.344 34.881 32.500 0.062 0.000 1.345 154 K HN 0.021 nan 8.250 nan 0.000 0.432 155 T N 2.234 116.812 114.554 0.040 0.000 2.903 155 T HA 0.548 4.898 4.350 0.000 0.000 0.299 155 T C -1.845 172.899 174.700 0.073 0.000 1.093 155 T CA -0.461 61.661 62.100 0.038 0.000 1.002 155 T CB 1.501 70.318 68.868 -0.085 0.000 1.127 155 T HN 0.461 nan 8.240 nan 0.000 0.488 156 Q N 2.825 122.707 119.800 0.137 0.000 2.374 156 Q HA 0.442 4.782 4.340 0.000 0.000 0.250 156 Q C -2.977 173.178 176.000 0.258 0.000 0.918 156 Q CA -1.649 54.259 55.803 0.175 0.000 0.778 156 Q CB 1.767 30.612 28.738 0.180 0.000 1.328 156 Q HN 0.222 nan 8.270 nan 0.000 0.445 157 P HA 0.319 nan 4.420 nan 0.000 0.271 157 P C -1.176 176.248 177.300 0.208 0.000 1.218 157 P CA 0.008 63.226 63.100 0.196 0.000 0.780 157 P CB 0.275 32.042 31.700 0.112 0.000 0.901 158 F N -0.886 118.992 119.950 -0.119 0.000 2.645 158 F HA 0.651 5.178 4.527 0.000 0.000 0.310 158 F C -0.962 174.727 175.800 -0.184 0.000 1.102 158 F CA -1.632 56.063 58.000 -0.509 0.000 0.952 158 F CB 1.298 39.636 39.000 -1.102 0.000 1.326 158 F HN 0.038 nan 8.300 nan 0.000 0.456 159 Q N 2.505 122.327 119.800 0.036 0.000 2.322 159 Q HA 0.446 4.786 4.340 0.000 0.000 0.256 159 Q C -1.276 174.800 176.000 0.127 0.000 0.960 159 Q CA -0.520 55.332 55.803 0.081 0.000 0.934 159 Q CB 1.236 30.112 28.738 0.229 0.000 1.200 159 Q HN 0.845 nan 8.270 nan 0.000 0.435 160 L N 3.826 125.021 121.223 -0.048 0.000 2.360 160 L HA 0.278 4.618 4.340 0.000 0.000 0.276 160 L C -0.773 176.029 176.870 -0.115 0.000 1.121 160 L CA 0.510 55.382 54.840 0.054 0.000 0.845 160 L CB 0.776 42.861 42.059 0.044 0.000 1.143 160 L HN 0.634 nan 8.230 nan 0.000 0.452 161 D N 3.424 123.584 120.400 -0.401 0.000 2.524 161 D HA 0.143 4.783 4.640 0.000 0.000 0.222 161 D C -0.315 175.879 176.300 -0.176 0.000 1.142 161 D CA -0.134 53.586 54.000 -0.467 0.000 0.973 161 D CB -0.046 40.084 40.800 -1.116 0.000 1.025 161 D HN 0.506 nan 8.370 nan 0.000 0.519 162 N N 1.794 120.451 118.700 -0.070 0.000 2.142 162 N HA -0.023 4.717 4.740 0.000 0.000 0.282 162 N C 1.383 176.897 175.510 0.006 0.000 1.342 162 N CA 1.615 54.661 53.050 -0.005 0.000 0.831 162 N CB 0.274 38.754 38.487 -0.013 0.000 1.083 162 N HN 0.625 nan 8.380 nan 0.000 0.492 163 G N 1.863 110.693 108.800 0.050 0.000 2.205 163 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 163 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 163 G C -0.076 174.868 174.900 0.074 0.000 0.980 163 G CA 0.187 45.323 45.100 0.061 0.000 0.632 163 G HN 0.630 nan 8.290 nan 0.000 0.533 164 Q N 0.091 119.936 119.800 0.075 0.000 2.260 164 Q HA 0.573 4.913 4.340 0.000 0.000 0.242 164 Q C 0.575 176.676 176.000 0.168 0.000 0.932 164 Q CA -0.520 55.340 55.803 0.096 0.000 0.891 164 Q CB 1.745 30.508 28.738 0.043 0.000 1.222 164 Q HN 0.253 nan 8.270 nan 0.000 0.453 165 V N 1.325 121.290 119.914 0.085 0.000 2.530 165 V HA 0.451 4.571 4.120 0.000 0.000 0.282 165 V C 0.058 176.090 176.094 -0.104 0.000 1.048 165 V CA -0.386 61.908 62.300 -0.009 0.000 0.997 165 V CB 0.930 32.694 31.823 -0.099 0.000 0.987 165 V HN 0.810 nan 8.190 nan 0.000 0.477 166 A N 5.100 127.642 122.820 -0.464 0.000 2.337 166 A HA 0.752 5.072 4.320 0.000 0.000 0.329 166 A C -0.345 176.915 177.584 -0.540 0.000 1.146 166 A CA -0.822 50.738 52.037 -0.795 0.000 0.800 166 A CB 0.796 18.918 19.000 -1.464 0.000 1.220 166 A HN 0.746 nan 8.150 nan 0.000 0.472 167 N N 0.608 119.073 118.700 -0.392 0.000 2.400 167 N HA 0.556 5.296 4.740 0.000 0.000 0.288 167 N C -1.143 174.182 175.510 -0.308 0.000 1.024 167 N CA -0.208 52.688 53.050 -0.257 0.000 0.894 167 N CB 1.928 40.323 38.487 -0.154 0.000 1.173 167 N HN 0.316 nan 8.380 nan 0.000 0.487 168 V N 1.703 121.379 119.914 -0.396 0.000 2.680 168 V HA 0.534 4.654 4.120 0.000 0.000 0.309 168 V C -0.301 175.568 176.094 -0.376 0.000 1.052 168 V CA -0.753 61.262 62.300 -0.474 0.000 0.908 168 V CB 2.309 33.559 31.823 -0.954 0.000 1.001 168 V HN 0.300 nan 8.190 nan 0.000 0.431 169 V N 5.739 125.523 119.914 -0.216 0.000 2.525 169 V HA 0.549 4.669 4.120 0.000 0.000 0.299 169 V C -0.632 175.393 176.094 -0.114 0.000 1.034 169 V CA -0.307 61.903 62.300 -0.152 0.000 0.863 169 V CB 1.842 33.594 31.823 -0.118 0.000 0.999 169 V HN 0.700 nan 8.190 nan 0.000 0.423 170 I N 4.713 125.223 120.570 -0.099 0.000 2.418 170 I HA 0.559 4.729 4.170 0.000 0.000 0.287 170 I C -0.340 175.706 176.117 -0.118 0.000 1.008 170 I CA -0.480 60.788 61.300 -0.053 0.000 1.104 170 I CB 1.877 39.899 38.000 0.036 0.000 1.264 170 I HN 0.509 nan 8.210 nan 0.000 0.438 171 K N 5.442 125.675 120.400 -0.280 0.000 2.371 171 K HA 0.476 4.796 4.320 0.000 0.000 0.251 171 K C -1.969 174.419 176.600 -0.353 0.000 0.934 171 K CA -0.714 55.327 56.287 -0.410 0.000 0.798 171 K CB 2.354 34.478 32.500 -0.627 0.000 1.204 171 K HN 0.461 nan 8.250 nan 0.000 0.427 172 Y N 2.755 122.674 120.300 -0.635 0.000 2.338 172 Y HA 0.315 4.865 4.550 0.000 0.000 0.333 172 Y C -1.337 174.358 175.900 -0.342 0.000 0.968 172 Y CA -0.908 56.846 58.100 -0.578 0.000 1.123 172 Y CB 1.411 39.124 38.460 -1.245 0.000 1.165 172 Y HN 0.563 nan 8.280 nan 0.000 0.452 173 D N 5.424 125.397 120.400 -0.712 0.000 2.373 173 D HA 0.313 4.953 4.640 0.000 0.000 0.227 173 D C 0.597 176.433 176.300 -0.772 0.000 1.091 173 D CA 0.139 53.824 54.000 -0.525 0.000 0.840 173 D CB 2.076 42.712 40.800 -0.274 0.000 1.060 173 D HN 0.823 nan 8.370 nan 0.000 0.502 174 A N 2.313 124.836 122.820 -0.495 0.000 1.933 174 A HA -0.158 4.162 4.320 0.000 0.000 0.218 174 A C 2.183 179.651 177.584 -0.193 0.000 1.175 174 A CA 1.244 53.111 52.037 -0.282 0.000 0.628 174 A CB -0.086 18.896 19.000 -0.031 0.000 0.814 174 A HN 0.473 nan 8.150 nan 0.000 0.444 175 S N 0.243 115.842 115.700 -0.168 0.000 2.383 175 S HA -0.132 4.338 4.470 0.000 0.000 0.229 175 S C 2.014 176.544 174.600 -0.118 0.000 1.030 175 S CA 1.801 59.933 58.200 -0.113 0.000 1.002 175 S CB -0.259 62.882 63.200 -0.097 0.000 0.829 175 S HN 0.888 nan 8.310 nan 0.000 0.467 176 S N -0.265 115.334 115.700 -0.168 0.000 2.539 176 S HA 0.325 4.795 4.470 0.000 0.000 0.221 176 S C 0.309 174.827 174.600 -0.137 0.000 0.987 176 S CA -0.384 57.734 58.200 -0.137 0.000 0.929 176 S CB -0.175 62.941 63.200 -0.139 0.000 0.832 176 S HN 0.403 nan 8.310 nan 0.000 0.492 177 K N 0.317 120.592 120.400 -0.209 0.000 3.069 177 K HA -0.155 4.165 4.320 0.000 0.000 0.267 177 K C -0.664 175.916 176.600 -0.034 0.000 1.082 177 K CA 0.462 56.695 56.287 -0.091 0.000 0.782 177 K CB -2.014 30.516 32.500 0.050 0.000 1.230 177 K HN 0.527 nan 8.250 nan 0.000 0.488 178 L N 1.421 122.504 121.223 -0.233 0.000 2.272 178 L HA 0.386 4.726 4.340 0.000 0.000 0.289 178 L C -0.569 176.349 176.870 0.080 0.000 1.032 178 L CA -1.041 53.760 54.840 -0.066 0.000 0.810 178 L CB 0.848 42.823 42.059 -0.140 0.000 1.205 178 L HN 0.110 nan 8.230 nan 0.000 0.422 179 L N 5.627 127.013 121.223 0.272 0.000 2.295 179 L HA 0.408 4.748 4.340 0.000 0.000 0.281 179 L C -0.704 176.349 176.870 0.304 0.000 1.018 179 L CA -0.021 55.033 54.840 0.356 0.000 0.841 179 L CB 0.703 42.974 42.059 0.353 0.000 1.218 179 L HN 0.604 nan 8.230 nan 0.000 0.424 180 H N 3.461 122.564 119.070 0.054 0.000 2.489 180 H HA 0.924 5.480 4.556 0.000 0.000 0.343 180 H C -0.779 174.582 175.328 0.054 0.000 1.086 180 H CA -1.003 55.071 56.048 0.043 0.000 1.198 180 H CB 1.377 31.144 29.762 0.008 0.000 1.490 180 H HN 0.698 nan 8.280 nan 0.000 0.504 181 A N 3.115 126.013 122.820 0.131 0.000 2.355 181 A HA 0.678 4.998 4.320 0.000 0.000 0.324 181 A C -0.988 176.648 177.584 0.087 0.000 1.117 181 A CA -0.792 51.294 52.037 0.083 0.000 0.785 181 A CB 1.584 20.661 19.000 0.128 0.000 1.254 181 A HN 0.527 nan 8.150 nan 0.000 0.453 182 V N 1.745 121.690 119.914 0.051 0.000 2.760 182 V HA 0.548 4.668 4.120 0.000 0.000 0.309 182 V C -0.815 175.293 176.094 0.022 0.000 1.077 182 V CA -0.405 61.924 62.300 0.048 0.000 0.910 182 V CB 1.736 33.566 31.823 0.012 0.000 1.008 182 V HN 0.852 nan 8.190 nan 0.000 0.424 183 L N 4.731 125.986 121.223 0.054 0.000 2.356 183 L HA 0.848 5.188 4.340 0.000 0.000 0.277 183 L C -1.319 175.546 176.870 -0.007 0.000 0.996 183 L CA -0.383 54.440 54.840 -0.028 0.000 0.822 183 L CB 1.829 43.856 42.059 -0.054 0.000 1.256 183 L HN 0.505 nan 8.230 nan 0.000 0.413 184 V N 4.366 124.197 119.914 -0.140 0.000 2.638 184 V HA 0.348 4.468 4.120 0.000 0.000 0.306 184 V C -1.288 174.707 176.094 -0.166 0.000 1.052 184 V CA -0.545 61.704 62.300 -0.084 0.000 0.885 184 V CB 1.822 33.605 31.823 -0.067 0.000 0.999 184 V HN 0.481 nan 8.190 nan 0.000 0.424 185 Y N 5.916 126.232 120.300 0.026 0.000 2.593 185 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 185 Y C -1.672 174.223 175.900 -0.008 0.000 0.986 185 Y CA -2.283 55.823 58.100 0.010 0.000 1.262 185 Y CB 1.587 40.093 38.460 0.077 0.000 1.098 185 Y HN 0.502 nan 8.280 nan 0.000 0.506 186 P HA -0.255 nan 4.420 nan 0.000 0.217 186 P C 1.684 179.019 177.300 0.059 0.000 1.151 186 P CA 2.355 65.485 63.100 0.051 0.000 0.849 186 P CB 0.307 32.015 31.700 0.014 0.000 0.787 187 S N -0.434 115.315 115.700 0.082 0.000 2.351 187 S HA -0.193 4.277 4.470 0.000 0.000 0.220 187 S C 2.090 176.711 174.600 0.034 0.000 1.035 187 S CA 2.128 60.354 58.200 0.044 0.000 1.031 187 S CB -1.669 61.549 63.200 0.031 0.000 0.928 187 S HN 0.296 nan 8.310 nan 0.000 0.433 188 S N -0.001 115.729 115.700 0.051 0.000 2.503 188 S HA 0.468 4.938 4.470 0.000 0.000 0.217 188 S C 1.712 176.337 174.600 0.041 0.000 0.999 188 S CA 0.555 58.776 58.200 0.034 0.000 0.914 188 S CB -0.375 62.839 63.200 0.022 0.000 0.782 188 S HN 1.683 nan 8.310 nan 0.000 0.520 189 G N 1.184 110.022 108.800 0.063 0.000 2.159 189 G HA2 -0.111 3.849 3.960 0.000 0.000 0.256 189 G HA3 -0.111 3.849 3.960 0.000 0.000 0.256 189 G C 0.262 175.173 174.900 0.019 0.000 0.977 189 G CA -0.052 45.068 45.100 0.034 0.000 0.652 189 G HN 1.277 nan 8.290 nan 0.000 0.531 190 A N -0.171 122.685 122.820 0.060 0.000 2.511 190 A HA 0.645 4.965 4.320 0.000 0.000 0.242 190 A C 0.370 177.891 177.584 -0.106 0.000 1.069 190 A CA 0.528 52.548 52.037 -0.029 0.000 0.763 190 A CB 0.233 19.307 19.000 0.123 0.000 1.001 190 A HN 0.924 nan 8.150 nan 0.000 0.498 191 I N 1.770 122.140 120.570 -0.332 0.000 2.499 191 I HA 0.404 4.574 4.170 0.000 0.000 0.288 191 I C -1.368 174.489 176.117 -0.433 0.000 1.048 191 I CA -0.324 60.829 61.300 -0.245 0.000 1.062 191 I CB 1.786 39.715 38.000 -0.119 0.000 1.238 191 I HN 0.651 nan 8.210 nan 0.000 0.426 192 Y N 2.973 123.309 120.300 0.059 0.000 2.462 192 Y HA 0.646 5.196 4.550 0.000 0.000 0.346 192 Y C 0.232 176.165 175.900 0.056 0.000 0.976 192 Y CA -0.818 57.330 58.100 0.079 0.000 1.044 192 Y CB 2.410 40.929 38.460 0.100 0.000 1.230 192 Y HN 0.395 nan 8.280 nan 0.000 0.455 193 T N 3.427 118.110 114.554 0.216 0.000 2.933 193 T HA 0.725 5.075 4.350 0.000 0.000 0.305 193 T C -1.825 172.961 174.700 0.143 0.000 1.092 193 T CA -0.418 61.771 62.100 0.149 0.000 1.008 193 T CB 0.963 69.893 68.868 0.103 0.000 1.102 193 T HN 0.580 nan 8.240 nan 0.000 0.469 194 I N 3.386 124.034 120.570 0.131 0.000 2.769 194 I HA 0.894 5.064 4.170 0.000 0.000 0.298 194 I C -1.180 175.012 176.117 0.125 0.000 1.128 194 I CA -0.347 61.024 61.300 0.118 0.000 1.031 194 I CB 1.975 40.040 38.000 0.109 0.000 1.235 194 I HN 0.933 nan 8.210 nan 0.000 0.423 195 A N 4.517 127.401 122.820 0.106 0.000 2.594 195 A HA 0.898 5.218 4.320 0.000 0.000 0.295 195 A C -1.389 176.246 177.584 0.086 0.000 1.071 195 A CA -0.379 51.722 52.037 0.107 0.000 0.685 195 A CB 1.806 20.844 19.000 0.063 0.000 1.285 195 A HN 0.616 nan 8.150 nan 0.000 0.405 196 E N 0.407 120.665 120.200 0.097 0.000 2.396 196 E HA 0.477 4.827 4.350 0.000 0.000 0.280 196 E C -1.737 174.923 176.600 0.099 0.000 1.065 196 E CA -0.627 55.823 56.400 0.084 0.000 0.831 196 E CB 0.984 30.738 29.700 0.090 0.000 1.272 196 E HN 0.503 nan 8.360 nan 0.000 0.443 197 I N 2.399 123.016 120.570 0.079 0.000 2.441 197 I HA 0.362 4.532 4.170 0.000 0.000 0.287 197 I C -0.269 175.919 176.117 0.119 0.000 1.049 197 I CA -0.542 60.812 61.300 0.089 0.000 1.381 197 I CB 0.622 38.653 38.000 0.051 0.000 1.409 197 I HN 0.292 nan 8.210 nan 0.000 0.523 198 V N 5.426 125.450 119.914 0.184 0.000 2.612 198 V HA 0.209 4.329 4.120 0.000 0.000 0.301 198 V C -0.384 175.815 176.094 0.174 0.000 1.059 198 V CA -0.796 61.599 62.300 0.159 0.000 0.886 198 V CB 2.297 34.209 31.823 0.148 0.000 1.007 198 V HN 0.601 nan 8.190 nan 0.000 0.426 199 D N 3.614 124.061 120.400 0.078 0.000 2.441 199 D HA 0.222 4.862 4.640 0.000 0.000 0.221 199 D C 0.906 177.176 176.300 -0.050 0.000 1.156 199 D CA 0.168 54.190 54.000 0.036 0.000 0.896 199 D CB 1.823 42.615 40.800 -0.015 0.000 1.028 199 D HN 0.252 nan 8.370 nan 0.000 0.509 200 V N 4.641 124.517 119.914 -0.065 0.000 2.469 200 V HA -0.209 3.911 4.120 0.000 0.000 0.251 200 V C 2.465 178.345 176.094 -0.357 0.000 1.064 200 V CA 1.597 63.795 62.300 -0.169 0.000 1.066 200 V CB -0.246 31.447 31.823 -0.217 0.000 0.667 200 V HN 0.554 nan 8.190 nan 0.000 0.461 201 K N -0.962 119.113 120.400 -0.541 0.000 2.147 201 K HA -0.223 4.097 4.320 0.000 0.000 0.205 201 K C 2.098 178.266 176.600 -0.720 0.000 1.049 201 K CA 1.390 56.989 56.287 -1.146 0.000 0.936 201 K CB 0.020 31.994 32.500 -0.876 0.000 0.722 201 K HN 0.317 nan 8.250 nan 0.000 0.446 202 Q N -0.201 119.402 119.800 -0.329 0.000 2.398 202 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 202 Q C 1.623 177.590 176.000 -0.055 0.000 0.932 202 Q CA 0.477 56.191 55.803 -0.148 0.000 0.916 202 Q CB 0.666 29.357 28.738 -0.077 0.000 1.024 202 Q HN 0.132 nan 8.270 nan 0.000 0.504 203 V N -0.828 119.053 119.914 -0.056 0.000 2.690 203 V HA 0.147 4.267 4.120 0.000 0.000 0.240 203 V C 0.945 177.090 176.094 0.086 0.000 1.078 203 V CA 0.540 62.856 62.300 0.027 0.000 1.102 203 V CB 0.170 32.007 31.823 0.023 0.000 0.800 203 V HN 0.066 nan 8.190 nan 0.000 0.479 204 L N 1.704 122.982 121.223 0.092 0.000 2.358 204 L HA 0.486 4.826 4.340 0.000 0.000 0.268 204 L C -2.383 174.737 176.870 0.416 0.000 1.032 204 L CA -1.903 53.058 54.840 0.202 0.000 0.805 204 L CB 0.993 43.154 42.059 0.171 0.000 1.253 204 L HN 0.051 nan 8.230 nan 0.000 0.452 205 P HA 0.148 nan 4.420 nan 0.000 0.276 205 P C -0.218 177.273 177.300 0.318 0.000 1.252 205 P CA -0.428 62.887 63.100 0.359 0.000 0.802 205 P CB 0.988 32.819 31.700 0.219 0.000 1.035 206 E N -0.119 120.045 120.200 -0.059 0.000 2.130 206 E HA -0.157 4.193 4.350 0.000 0.000 0.196 206 E C -0.163 176.326 176.600 -0.185 0.000 0.998 206 E CA 1.567 57.688 56.400 -0.465 0.000 0.806 206 E CB -0.103 29.301 29.700 -0.494 0.000 0.738 206 E HN 0.475 nan 8.360 nan 0.000 0.459 207 W N 0.246 121.566 121.300 0.034 0.000 2.632 207 W HA 0.410 5.070 4.660 0.000 0.000 0.328 207 W C -0.442 176.110 176.519 0.056 0.000 1.044 207 W CA -0.794 56.583 57.345 0.054 0.000 1.225 207 W CB 1.355 30.798 29.460 -0.029 0.000 1.396 207 W HN -0.262 nan 8.180 nan 0.000 0.499 208 V N -0.952 119.111 119.914 0.249 0.000 3.160 208 V HA 0.646 4.766 4.120 0.000 0.000 0.310 208 V C -1.242 174.901 176.094 0.082 0.000 1.181 208 V CA -1.048 61.332 62.300 0.133 0.000 1.047 208 V CB 2.206 34.062 31.823 0.054 0.000 1.068 208 V HN 0.332 nan 8.190 nan 0.000 0.441 209 D N 1.358 121.762 120.400 0.007 0.000 2.192 209 D HA 0.648 5.288 4.640 0.000 0.000 0.246 209 D C -0.306 175.857 176.300 -0.228 0.000 1.042 209 D CA 0.015 53.984 54.000 -0.052 0.000 0.847 209 D CB 1.951 42.733 40.800 -0.030 0.000 1.186 209 D HN 0.998 nan 8.370 nan 0.000 0.461 210 V N -0.299 119.460 119.914 -0.258 0.000 2.547 210 V HA 1.044 5.164 4.120 0.000 0.000 0.299 210 V C 0.311 176.205 176.094 -0.333 0.000 1.040 210 V CA -0.399 61.645 62.300 -0.427 0.000 0.913 210 V CB 1.362 32.921 31.823 -0.441 0.000 0.992 210 V HN 0.573 nan 8.190 nan 0.000 0.449 211 G N 2.796 111.117 108.800 -0.799 0.000 2.550 211 G HA2 0.636 4.596 3.960 0.000 0.000 0.293 211 G HA3 0.636 4.596 3.960 0.000 0.000 0.293 211 G C -1.942 172.479 174.900 -0.798 0.000 1.402 211 G CA -1.011 43.694 45.100 -0.658 0.000 0.784 211 G HN 0.868 nan 8.290 nan 0.000 0.482 212 L N 0.320 121.236 121.223 -0.513 0.000 2.354 212 L HA 0.809 5.149 4.340 0.000 0.000 0.269 212 L C -0.074 176.753 176.870 -0.071 0.000 1.005 212 L CA -0.895 53.711 54.840 -0.391 0.000 0.819 212 L CB 2.321 43.931 42.059 -0.748 0.000 1.311 212 L HN 0.589 nan 8.230 nan 0.000 0.423 213 S N 0.575 116.246 115.700 -0.048 0.000 2.546 213 S HA 0.903 5.373 4.470 0.000 0.000 0.274 213 S C -0.811 173.668 174.600 -0.202 0.000 1.121 213 S CA -0.333 57.798 58.200 -0.115 0.000 0.887 213 S CB 1.966 65.045 63.200 -0.202 0.000 1.094 213 S HN 0.812 nan 8.310 nan 0.000 0.474 214 G N 1.019 109.667 108.800 -0.254 0.000 2.660 214 G HA2 0.858 4.818 3.960 0.000 0.000 0.294 214 G HA3 0.858 4.818 3.960 0.000 0.000 0.294 214 G C -1.332 173.338 174.900 -0.384 0.000 1.369 214 G CA -0.226 44.625 45.100 -0.415 0.000 0.912 214 G HN 1.216 nan 8.290 nan 0.000 0.479 215 A N 0.194 122.732 122.820 -0.471 0.000 2.566 215 A HA 0.890 5.210 4.320 0.000 0.000 0.297 215 A C -0.058 177.501 177.584 -0.041 0.000 1.059 215 A CA -0.050 51.863 52.037 -0.206 0.000 0.691 215 A CB 1.334 20.256 19.000 -0.130 0.000 1.282 215 A HN 1.649 nan 8.150 nan 0.000 0.401 216 T N -0.316 114.294 114.554 0.093 0.000 2.948 216 T HA 0.745 5.095 4.350 0.000 0.000 0.285 216 T C 0.860 175.717 174.700 0.262 0.000 1.019 216 T CA -0.045 62.188 62.100 0.222 0.000 1.013 216 T CB 1.223 70.242 68.868 0.251 0.000 1.117 216 T HN 1.714 nan 8.240 nan 0.000 0.533 217 G N -0.682 108.251 108.800 0.222 0.000 2.771 217 G HA2 0.404 4.364 3.960 0.000 0.000 0.242 217 G HA3 0.404 4.364 3.960 0.000 0.000 0.242 217 G C 0.952 176.011 174.900 0.264 0.000 1.233 217 G CA -0.328 44.850 45.100 0.129 0.000 0.858 217 G HN 1.148 nan 8.290 nan 0.000 0.591 218 A N -0.329 122.392 122.820 -0.165 0.000 2.275 218 A HA 0.323 4.643 4.320 0.000 0.000 0.212 218 A C 1.059 178.663 177.584 0.034 0.000 1.201 218 A CA 0.898 52.743 52.037 -0.319 0.000 0.843 218 A CB -0.212 18.140 19.000 -1.080 0.000 0.873 218 A HN 0.781 nan 8.150 nan 0.000 0.492 219 Q N -1.159 118.560 119.800 -0.136 0.000 2.423 219 Q HA 0.583 4.923 4.340 0.000 0.000 0.278 219 Q C -0.426 174.913 176.000 -1.101 0.000 1.097 219 Q CA -1.090 54.373 55.803 -0.566 0.000 0.809 219 Q CB 1.343 29.837 28.738 -0.406 0.000 1.391 219 Q HN 0.212 nan 8.270 nan 0.000 0.428 220 R N 1.100 120.459 120.500 -1.902 0.000 2.478 220 R HA -0.168 4.172 4.340 0.000 0.000 0.281 220 R C -0.544 175.180 176.300 -0.960 0.000 0.939 220 R CA 1.519 56.470 56.100 -1.914 0.000 1.120 220 R CB -0.044 29.602 30.300 -1.089 0.000 0.885 220 R HN 0.864 nan 8.270 nan 0.000 0.415 221 D N 0.771 120.696 120.400 -0.793 0.000 3.059 221 D HA -0.220 4.420 4.640 0.000 0.000 0.213 221 D C -0.529 175.496 176.300 -0.458 0.000 1.144 221 D CA 1.676 55.204 54.000 -0.787 0.000 0.975 221 D CB -0.953 39.246 40.800 -1.001 0.000 1.125 221 D HN 0.661 nan 8.370 nan 0.000 0.412 222 A N -0.096 122.575 122.820 -0.249 0.000 3.091 222 A HA 0.601 4.921 4.320 0.000 0.000 0.264 222 A C 0.703 178.331 177.584 0.074 0.000 1.673 222 A CA 0.784 52.768 52.037 -0.088 0.000 1.362 222 A CB -0.073 18.835 19.000 -0.153 0.000 1.137 222 A HN 0.388 nan 8.150 nan 0.000 0.617 223 A N 1.021 123.938 122.820 0.161 0.000 2.530 223 A HA 0.945 5.265 4.320 0.000 0.000 0.288 223 A C -0.517 177.239 177.584 0.287 0.000 1.172 223 A CA -0.345 51.853 52.037 0.269 0.000 0.733 223 A CB 1.263 20.459 19.000 0.327 0.000 1.320 223 A HN 0.799 nan 8.150 nan 0.000 0.419 224 E N -1.231 119.089 120.200 0.200 0.000 2.432 224 E HA 0.540 4.890 4.350 0.000 0.000 0.279 224 E C -0.819 175.718 176.600 -0.104 0.000 1.099 224 E CA -0.604 55.824 56.400 0.046 0.000 0.859 224 E CB 0.859 30.555 29.700 -0.006 0.000 1.402 224 E HN 0.790 nan 8.360 nan 0.000 0.451 225 T N -1.572 112.876 114.554 -0.177 0.000 2.902 225 T HA 0.525 4.875 4.350 0.000 0.000 0.280 225 T C -0.450 173.959 174.700 -0.484 0.000 0.992 225 T CA -0.538 61.457 62.100 -0.176 0.000 1.015 225 T CB 0.645 69.492 68.868 -0.035 0.000 1.044 225 T HN 0.596 nan 8.240 nan 0.000 0.520 226 H N -0.161 118.949 119.070 0.067 0.000 2.490 226 H HA 0.353 4.909 4.556 0.000 0.000 0.230 226 H C -1.204 174.113 175.328 -0.017 0.000 1.417 226 H CA -0.768 55.309 56.048 0.048 0.000 1.449 226 H CB 0.184 29.943 29.762 -0.005 0.000 1.649 226 H HN 0.552 nan 8.280 nan 0.000 0.519 227 D N 1.606 122.032 120.400 0.043 0.000 2.177 227 D HA 0.307 4.947 4.640 0.000 0.000 0.247 227 D C -0.009 176.148 176.300 -0.239 0.000 1.063 227 D CA -0.422 53.491 54.000 -0.146 0.000 0.867 227 D CB 2.709 43.372 40.800 -0.229 0.000 1.168 227 D HN 0.119 nan 8.370 nan 0.000 0.445 228 V N 2.792 122.528 119.914 -0.298 0.000 2.495 228 V HA 0.153 4.273 4.120 0.000 0.000 0.298 228 V C -0.153 175.914 176.094 -0.046 0.000 1.031 228 V CA -0.573 61.669 62.300 -0.097 0.000 0.871 228 V CB 1.372 33.162 31.823 -0.054 0.000 0.988 228 V HN 0.521 nan 8.190 nan 0.000 0.432 229 Y N 1.751 122.315 120.300 0.439 0.000 2.524 229 Y HA 0.283 4.833 4.550 -0.000 0.000 0.270 229 Y C 1.253 177.342 175.900 0.314 0.000 1.094 229 Y CA 0.342 58.668 58.100 0.377 0.000 1.276 229 Y CB 0.625 39.215 38.460 0.217 0.000 1.130 229 Y HN 0.720 nan 8.280 nan 0.000 0.536 230 S N -2.136 113.875 115.700 0.518 0.000 2.565 230 S HA 0.543 5.013 4.470 0.000 0.000 0.269 230 S C -1.999 172.993 174.600 0.654 0.000 1.153 230 S CA -0.755 57.633 58.200 0.313 0.000 0.835 230 S CB 2.262 65.606 63.200 0.240 0.000 1.122 230 S HN 0.196 nan 8.310 nan 0.000 0.462 231 W N 1.991 123.531 121.300 0.400 0.000 3.827 231 W HA 0.631 5.291 4.660 -0.000 0.000 0.307 231 W C -1.489 175.359 176.519 0.549 0.000 1.204 231 W CA -0.177 57.513 57.345 0.575 0.000 1.250 231 W CB 1.272 31.182 29.460 0.750 0.000 1.281 231 W HN 1.297 nan 8.180 nan 0.000 0.494 232 S N 4.506 120.412 115.700 0.343 0.000 2.570 232 S HA 0.904 5.375 4.470 0.000 0.000 0.286 232 S C -1.573 172.773 174.600 -0.422 0.000 1.099 232 S CA -0.654 57.454 58.200 -0.153 0.000 0.913 232 S CB 2.844 65.989 63.200 -0.091 0.000 1.085 232 S HN 0.698 nan 8.310 nan 0.000 0.480 233 F N 0.769 120.006 119.950 -1.189 0.000 2.619 233 F HA 0.664 5.191 4.527 0.000 0.000 0.308 233 F C -1.231 174.144 175.800 -0.708 0.000 1.097 233 F CA -0.264 57.157 58.000 -0.964 0.000 0.953 233 F CB 1.923 40.086 39.000 -1.396 0.000 1.287 233 F HN 0.912 nan 8.300 nan 0.000 0.446 234 Q N 4.215 123.258 119.800 -1.260 0.000 2.320 234 Q HA 0.764 5.104 4.340 0.000 0.000 0.272 234 Q C -2.332 173.188 176.000 -0.800 0.000 1.023 234 Q CA -0.807 54.531 55.803 -0.774 0.000 0.855 234 Q CB 2.284 30.762 28.738 -0.435 0.000 1.367 234 Q HN 1.059 nan 8.270 nan 0.000 0.406 235 A N 2.014 124.602 122.820 -0.387 0.000 2.475 235 A HA 0.828 5.148 4.320 0.000 0.000 0.301 235 A C -1.350 176.216 177.584 -0.031 0.000 1.059 235 A CA -0.523 51.438 52.037 -0.127 0.000 0.710 235 A CB 2.379 21.415 19.000 0.059 0.000 1.288 235 A HN 0.534 nan 8.150 nan 0.000 0.408 236 S N 1.416 117.122 115.700 0.011 0.000 2.779 236 S HA 0.450 4.920 4.470 0.000 0.000 0.293 236 S C -1.082 173.530 174.600 0.019 0.000 1.150 236 S CA -0.311 57.892 58.200 0.005 0.000 1.057 236 S CB 0.903 64.093 63.200 -0.017 0.000 1.021 236 S HN 0.617 nan 8.310 nan 0.000 0.485 237 L N 6.182 127.404 121.223 -0.001 0.000 2.264 237 L HA 0.433 4.773 4.340 0.000 0.000 0.287 237 L C -2.128 174.729 176.870 -0.022 0.000 1.039 237 L CA -2.143 52.677 54.840 -0.033 0.000 0.829 237 L CB 1.404 43.384 42.059 -0.132 0.000 1.211 237 L HN 0.347 nan 8.230 nan 0.000 0.427 238 P HA 0.200 nan 4.420 nan 0.000 0.272 238 P C -0.527 176.772 177.300 -0.002 0.000 1.230 238 P CA 0.018 63.116 63.100 -0.002 0.000 0.788 238 P CB 1.224 32.925 31.700 0.001 0.000 0.949 239 E N 0.000 120.204 120.200 0.007 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 56.409 56.400 0.014 0.000 0.976 239 E CB 0.000 29.709 29.700 0.015 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440