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 2yzc_1_A DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 0.734 121.131 120.400 -0.004 0.000 2.098 12 K HA 0.901 5.222 4.320 0.001 0.000 0.257 12 K C -0.017 176.580 176.600 -0.006 0.000 0.999 12 K CA -0.430 55.854 56.287 -0.005 0.000 0.924 12 K CB 1.178 33.674 32.500 -0.006 0.000 1.028 12 K HN 1.092 nan 8.250 nan 0.000 0.466 13 V N 1.468 121.378 119.914 -0.007 0.000 2.472 13 V HA 0.562 4.682 4.120 0.001 0.000 0.290 13 V C -0.504 175.584 176.094 -0.010 0.000 1.037 13 V CA -0.720 61.576 62.300 -0.008 0.000 0.908 13 V CB 1.564 33.384 31.823 -0.006 0.000 0.985 13 V HN 0.612 nan 8.190 nan 0.000 0.454 14 V N 5.195 125.101 119.914 -0.014 0.000 2.735 14 V HA 0.428 4.549 4.120 0.001 0.000 0.310 14 V C -0.242 175.833 176.094 -0.032 0.000 1.061 14 V CA -0.727 61.561 62.300 -0.020 0.000 0.913 14 V CB 2.181 33.994 31.823 -0.017 0.000 1.005 14 V HN 0.689 nan 8.190 nan 0.000 0.428 15 L N 3.656 124.851 121.223 -0.047 0.000 2.313 15 L HA 0.557 4.898 4.340 0.001 0.000 0.282 15 L C 0.882 177.706 176.870 -0.077 0.000 1.092 15 L CA 0.442 55.230 54.840 -0.088 0.000 0.831 15 L CB 0.764 42.741 42.059 -0.137 0.000 1.159 15 L HN 0.893 nan 8.230 nan 0.000 0.442 16 G N 3.929 112.685 108.800 -0.072 0.000 2.945 16 G HA2 0.205 4.166 3.960 0.001 0.000 0.156 16 G HA3 0.205 4.166 3.960 0.001 0.000 0.156 16 G C -0.546 174.324 174.900 -0.050 0.000 1.375 16 G CA -0.486 44.586 45.100 -0.047 0.000 1.039 16 G HN 0.639 nan 8.290 nan 0.000 0.586 17 Q N 0.424 120.208 119.800 -0.027 0.000 2.349 17 Q HA 0.283 4.624 4.340 0.001 0.000 0.287 17 Q C -0.487 175.502 176.000 -0.018 0.000 1.044 17 Q CA 0.705 56.500 55.803 -0.013 0.000 0.918 17 Q CB 0.472 29.208 28.738 -0.004 0.000 1.242 17 Q HN 0.661 nan 8.270 nan 0.000 0.405 18 N N 0.038 118.747 118.700 0.014 0.000 2.859 18 N HA 0.367 5.108 4.740 0.001 0.000 0.250 18 N C -1.917 173.660 175.510 0.111 0.000 1.341 18 N CA -0.906 52.169 53.050 0.040 0.000 0.881 18 N CB 1.437 39.903 38.487 -0.034 0.000 1.516 18 N HN 0.575 nan 8.380 nan 0.000 0.503 19 Q N -0.796 119.067 119.800 0.104 0.000 2.578 19 Q HA 0.532 4.873 4.340 0.001 0.000 0.284 19 Q C -1.909 174.129 176.000 0.064 0.000 0.960 19 Q CA -1.100 54.744 55.803 0.068 0.000 0.809 19 Q CB 1.886 30.592 28.738 -0.054 0.000 1.462 19 Q HN 0.833 nan 8.270 nan 0.000 0.392 20 Y N -1.474 118.680 120.300 -0.243 0.000 2.624 20 Y HA 0.879 5.430 4.550 0.001 0.000 0.334 20 Y C -0.754 174.965 175.900 -0.303 0.000 1.155 20 Y CA 0.007 57.949 58.100 -0.263 0.000 1.046 20 Y CB 1.355 39.630 38.460 -0.310 0.000 1.316 20 Y HN 1.131 nan 8.280 nan 0.000 0.457 21 G N 1.636 110.130 108.800 -0.510 0.000 2.335 21 G HA2 0.397 4.358 3.960 0.001 0.000 0.291 21 G HA3 0.397 4.358 3.960 0.001 0.000 0.291 21 G C -2.192 172.544 174.900 -0.274 0.000 1.261 21 G CA -1.182 43.572 45.100 -0.576 0.000 0.871 21 G HN 0.628 nan 8.290 nan 0.000 0.491 22 K N 0.265 120.518 120.400 -0.244 0.000 2.213 22 K HA 0.793 5.113 4.320 0.001 0.000 0.270 22 K C 0.018 176.542 176.600 -0.126 0.000 1.002 22 K CA 0.205 56.410 56.287 -0.137 0.000 0.868 22 K CB 1.246 33.687 32.500 -0.098 0.000 1.093 22 K HN 1.009 nan 8.250 nan 0.000 0.454 23 A N 3.409 126.177 122.820 -0.087 0.000 2.320 23 A HA 0.451 4.771 4.320 0.001 0.000 0.334 23 A C -0.863 176.699 177.584 -0.036 0.000 1.147 23 A CA -0.458 51.536 52.037 -0.073 0.000 0.820 23 A CB 0.241 19.200 19.000 -0.067 0.000 1.218 23 A HN 0.928 nan 8.150 nan 0.000 0.482 24 E N -0.239 119.946 120.200 -0.025 0.000 2.230 24 E HA -0.132 4.219 4.350 0.001 0.000 0.206 24 E C -0.818 175.797 176.600 0.024 0.000 1.309 24 E CA 0.413 56.819 56.400 0.009 0.000 0.697 24 E CB -1.556 28.157 29.700 0.021 0.000 1.146 24 E HN 0.380 nan 8.360 nan 0.000 0.363 25 V N 2.233 122.148 119.914 0.002 0.000 2.372 25 V HA 0.098 4.219 4.120 0.001 0.000 0.261 25 V C 0.889 177.005 176.094 0.036 0.000 1.055 25 V CA -0.139 62.162 62.300 0.002 0.000 0.930 25 V CB 0.833 32.587 31.823 -0.114 0.000 1.031 25 V HN 0.203 nan 8.190 nan 0.000 0.479 26 R N 4.452 125.026 120.500 0.123 0.000 2.248 26 R HA 0.429 4.770 4.340 0.001 0.000 0.328 26 R C -0.632 175.800 176.300 0.220 0.000 1.067 26 R CA -0.435 55.762 56.100 0.162 0.000 0.924 26 R CB 1.083 31.475 30.300 0.154 0.000 1.013 26 R HN 0.562 nan 8.270 nan 0.000 0.454 27 L N 2.887 124.213 121.223 0.171 0.000 2.365 27 L HA 0.500 4.841 4.340 0.001 0.000 0.273 27 L C -1.182 175.779 176.870 0.152 0.000 1.000 27 L CA -0.656 54.306 54.840 0.204 0.000 0.819 27 L CB 2.294 44.391 42.059 0.062 0.000 1.284 27 L HN 0.246 nan 8.230 nan 0.000 0.418 28 V N 4.266 124.261 119.914 0.134 0.000 2.443 28 V HA 0.532 4.653 4.120 0.001 0.000 0.293 28 V C -0.640 175.462 176.094 0.012 0.000 1.021 28 V CA -0.641 61.687 62.300 0.046 0.000 0.848 28 V CB 1.556 33.375 31.823 -0.006 0.000 0.998 28 V HN 0.758 nan 8.190 nan 0.000 0.424 29 K N 4.727 125.110 120.400 -0.029 0.000 2.293 29 K HA 0.627 4.947 4.320 0.001 0.000 0.267 29 K C -1.160 175.338 176.600 -0.170 0.000 1.010 29 K CA -0.307 55.936 56.287 -0.074 0.000 0.875 29 K CB 1.538 33.983 32.500 -0.091 0.000 1.106 29 K HN 0.392 nan 8.250 nan 0.000 0.450 30 V N 4.181 123.999 119.914 -0.160 0.000 2.427 30 V HA 0.374 4.495 4.120 0.001 0.000 0.286 30 V C -0.249 175.721 176.094 -0.206 0.000 1.034 30 V CA -0.684 61.498 62.300 -0.196 0.000 0.893 30 V CB 1.682 33.397 31.823 -0.180 0.000 0.982 30 V HN 0.837 nan 8.190 nan 0.000 0.452 31 T N 5.875 120.307 114.554 -0.204 0.000 2.743 31 T HA 0.433 4.783 4.350 0.001 0.000 0.292 31 T C 0.350 174.919 174.700 -0.218 0.000 0.972 31 T CA -0.515 61.476 62.100 -0.181 0.000 0.967 31 T CB 0.246 69.028 68.868 -0.143 0.000 0.926 31 T HN 0.822 nan 8.240 nan 0.000 0.459 32 R N 1.839 122.180 120.500 -0.265 0.000 2.718 32 R HA 0.362 4.703 4.340 0.001 0.000 0.307 32 R C -0.028 176.196 176.300 -0.127 0.000 1.244 32 R CA -0.583 55.305 56.100 -0.354 0.000 1.348 32 R CB -0.581 29.241 30.300 -0.797 0.000 1.304 32 R HN 0.227 nan 8.270 nan 0.000 0.663 33 N N 0.611 119.274 118.700 -0.061 0.000 2.171 33 N HA -0.102 4.639 4.740 0.001 0.000 0.184 33 N C 0.624 176.142 175.510 0.013 0.000 1.021 33 N CA 1.725 54.760 53.050 -0.026 0.000 0.854 33 N CB 0.168 38.642 38.487 -0.023 0.000 0.994 33 N HN 0.628 nan 8.380 nan 0.000 0.426 34 T N -3.802 110.781 114.554 0.048 0.000 2.905 34 T HA 0.696 5.047 4.350 0.001 0.000 0.283 34 T C 1.050 175.845 174.700 0.158 0.000 1.031 34 T CA -0.505 61.640 62.100 0.075 0.000 1.002 34 T CB 1.506 70.410 68.868 0.059 0.000 1.200 34 T HN -0.011 nan 8.240 nan 0.000 0.560 35 A N -0.052 122.843 122.820 0.124 0.000 2.121 35 A HA 0.124 4.445 4.320 0.001 0.000 0.218 35 A C 1.593 179.257 177.584 0.134 0.000 1.154 35 A CA 0.752 52.863 52.037 0.124 0.000 0.679 35 A CB -0.665 18.362 19.000 0.045 0.000 0.795 35 A HN 0.649 nan 8.150 nan 0.000 0.458 36 R N 1.460 122.052 120.500 0.153 0.000 2.608 36 R HA 0.206 4.547 4.340 0.001 0.000 0.277 36 R C -0.596 175.873 176.300 0.282 0.000 1.341 36 R CA -0.126 56.063 56.100 0.147 0.000 1.199 36 R CB -1.177 29.177 30.300 0.091 0.000 1.156 36 R HN 0.650 nan 8.270 nan 0.000 0.558 37 H N 1.628 120.802 119.070 0.173 0.000 2.690 37 H HA 0.149 4.706 4.556 0.001 0.000 0.365 37 H C -0.092 175.384 175.328 0.247 0.000 1.142 37 H CA -0.351 55.818 56.048 0.201 0.000 1.417 37 H CB 1.061 30.991 29.762 0.280 0.000 1.446 37 H HN 0.405 nan 8.280 nan 0.000 0.599 38 E N 1.994 122.307 120.200 0.188 0.000 2.256 38 E HA 0.356 4.706 4.350 0.001 0.000 0.267 38 E C -0.568 175.925 176.600 -0.177 0.000 0.892 38 E CA -0.793 55.630 56.400 0.037 0.000 0.775 38 E CB 2.708 32.401 29.700 -0.011 0.000 1.207 38 E HN 0.337 nan 8.360 nan 0.000 0.420 39 I N 1.758 122.124 120.570 -0.340 0.000 2.465 39 I HA 0.287 4.458 4.170 0.001 0.000 0.291 39 I C -0.280 175.679 176.117 -0.265 0.000 1.014 39 I CA -0.558 60.464 61.300 -0.464 0.000 1.093 39 I CB 1.647 39.073 38.000 -0.958 0.000 1.267 39 I HN 0.339 nan 8.210 nan 0.000 0.431 40 Q N 3.770 123.442 119.800 -0.213 0.000 2.330 40 Q HA 0.396 4.737 4.340 0.001 0.000 0.269 40 Q C -1.311 174.682 176.000 -0.012 0.000 1.022 40 Q CA -0.687 55.055 55.803 -0.101 0.000 0.796 40 Q CB 2.872 31.491 28.738 -0.198 0.000 1.271 40 Q HN 0.380 nan 8.270 nan 0.000 0.450 41 D N 3.605 124.057 120.400 0.087 0.000 2.481 41 D HA 0.489 5.130 4.640 0.001 0.000 0.246 41 D C -1.406 174.975 176.300 0.134 0.000 1.109 41 D CA -0.243 53.885 54.000 0.213 0.000 0.845 41 D CB 0.852 41.970 40.800 0.531 0.000 1.160 41 D HN 0.438 nan 8.370 nan 0.000 0.534 42 L N 2.786 124.067 121.223 0.097 0.000 2.333 42 L HA 0.530 4.871 4.340 0.001 0.000 0.263 42 L C 0.069 176.976 176.870 0.061 0.000 1.014 42 L CA -0.984 53.823 54.840 -0.055 0.000 0.820 42 L CB 2.416 44.411 42.059 -0.108 0.000 1.352 42 L HN 0.283 nan 8.230 nan 0.000 0.421 43 N N 0.918 119.599 118.700 -0.032 0.000 2.569 43 N HA 0.463 5.204 4.740 0.001 0.000 0.254 43 N C -1.595 173.902 175.510 -0.023 0.000 1.004 43 N CA -0.338 52.754 53.050 0.071 0.000 0.904 43 N CB 1.539 40.130 38.487 0.172 0.000 1.165 43 N HN 0.250 nan 8.380 nan 0.000 0.513 44 V N 2.230 122.135 119.914 -0.015 0.000 2.472 44 V HA 0.468 4.589 4.120 0.001 0.000 0.290 44 V C 0.279 176.350 176.094 -0.039 0.000 1.037 44 V CA -0.287 61.998 62.300 -0.025 0.000 0.908 44 V CB 1.646 33.470 31.823 0.002 0.000 0.985 44 V HN 0.534 nan 8.190 nan 0.000 0.454 45 T N 2.972 117.497 114.554 -0.049 0.000 2.848 45 T HA 0.485 4.836 4.350 0.001 0.000 0.285 45 T C -0.528 174.100 174.700 -0.120 0.000 0.995 45 T CA -0.398 61.648 62.100 -0.091 0.000 0.970 45 T CB 1.560 70.363 68.868 -0.108 0.000 0.976 45 T HN 0.716 nan 8.240 nan 0.000 0.441 46 S N 3.212 118.799 115.700 -0.189 0.000 2.561 46 S HA 0.599 5.070 4.470 0.001 0.000 0.303 46 S C -1.320 172.946 174.600 -0.557 0.000 1.110 46 S CA -0.599 57.407 58.200 -0.323 0.000 1.034 46 S CB 0.868 64.024 63.200 -0.074 0.000 1.010 46 S HN 0.675 nan 8.310 nan 0.000 0.482 47 Q N 3.451 122.740 119.800 -0.851 0.000 2.289 47 Q HA 0.518 4.859 4.340 0.001 0.000 0.270 47 Q C -1.279 174.229 176.000 -0.821 0.000 1.038 47 Q CA -0.659 54.696 55.803 -0.748 0.000 0.812 47 Q CB 2.214 30.638 28.738 -0.524 0.000 1.300 47 Q HN 0.640 nan 8.270 nan 0.000 0.427 48 L N 1.698 122.516 121.223 -0.675 0.000 2.344 48 L HA 0.674 5.015 4.340 0.001 0.000 0.272 48 L C -0.179 176.716 176.870 0.042 0.000 1.035 48 L CA -0.824 53.828 54.840 -0.313 0.000 0.807 48 L CB 1.272 43.212 42.059 -0.199 0.000 1.237 48 L HN 0.424 nan 8.230 nan 0.000 0.442 49 R N 0.359 120.993 120.500 0.223 0.000 2.744 49 R HA 0.823 5.164 4.340 0.001 0.000 0.279 49 R C -0.333 176.133 176.300 0.277 0.000 0.977 49 R CA -0.505 55.789 56.100 0.322 0.000 0.906 49 R CB 2.306 32.669 30.300 0.105 0.000 1.197 49 R HN 0.882 nan 8.270 nan 0.000 0.463 50 G N 0.819 109.687 108.800 0.113 0.000 2.455 50 G HA2 -0.059 3.902 3.960 0.001 0.000 0.223 50 G HA3 -0.059 3.902 3.960 0.001 0.000 0.223 50 G C -1.759 172.908 174.900 -0.389 0.000 1.226 50 G CA -0.721 44.260 45.100 -0.198 0.000 0.948 50 G HN 0.512 nan 8.290 nan 0.000 0.478 51 D N 0.339 120.470 120.400 -0.449 0.000 2.422 51 D HA 0.552 5.192 4.640 0.001 0.000 0.227 51 D C -0.184 175.896 176.300 -0.367 0.000 1.190 51 D CA -0.388 53.459 54.000 -0.255 0.000 0.905 51 D CB -0.384 40.398 40.800 -0.030 0.000 1.034 51 D HN 0.219 nan 8.370 nan 0.000 0.507 52 F N 1.953 122.006 119.950 0.172 0.000 2.805 52 F HA 0.193 4.720 4.527 0.001 0.000 0.317 52 F C 1.756 177.656 175.800 0.167 0.000 1.146 52 F CA -0.612 57.481 58.000 0.155 0.000 1.265 52 F CB 0.603 39.725 39.000 0.203 0.000 0.992 52 F HN 0.261 nan 8.300 nan 0.000 0.511 53 E N 1.928 122.227 120.200 0.166 0.000 2.038 53 E HA -0.229 4.122 4.350 0.001 0.000 0.195 53 E C 2.324 178.976 176.600 0.086 0.000 1.000 53 E CA 1.975 58.431 56.400 0.094 0.000 0.803 53 E CB -0.125 29.588 29.700 0.022 0.000 0.750 53 E HN 0.317 nan 8.360 nan 0.000 0.448 54 A N 0.608 123.426 122.820 -0.003 0.000 1.972 54 A HA -0.051 4.270 4.320 0.001 0.000 0.219 54 A C 2.416 179.964 177.584 -0.061 0.000 1.169 54 A CA 2.054 54.051 52.037 -0.066 0.000 0.635 54 A CB -0.986 17.909 19.000 -0.176 0.000 0.810 54 A HN 0.408 nan 8.150 nan 0.000 0.446 55 A N -0.764 122.030 122.820 -0.043 0.000 1.933 55 A HA -0.155 4.166 4.320 0.001 0.000 0.218 55 A C 1.949 179.420 177.584 -0.189 0.000 1.175 55 A CA 1.989 53.941 52.037 -0.143 0.000 0.628 55 A CB -0.740 18.143 19.000 -0.195 0.000 0.814 55 A HN 0.680 nan 8.150 nan 0.000 0.444 56 H N -0.669 118.363 119.070 -0.065 0.000 2.355 56 H HA -0.019 4.537 4.556 0.001 0.000 0.303 56 H C 2.587 177.885 175.328 -0.050 0.000 1.061 56 H CA 2.016 58.030 56.048 -0.056 0.000 1.368 56 H CB -0.254 29.491 29.762 -0.028 0.000 1.412 56 H HN 0.630 nan 8.280 nan 0.000 0.523 57 T N -2.725 111.878 114.554 0.081 0.000 3.043 57 T HA 0.219 4.570 4.350 0.001 0.000 0.263 57 T C 1.669 176.361 174.700 -0.013 0.000 1.094 57 T CA 0.742 62.857 62.100 0.025 0.000 1.127 57 T CB 0.144 69.020 68.868 0.014 0.000 0.905 57 T HN 0.311 nan 8.240 nan 0.000 0.490 58 A N -0.240 122.559 122.820 -0.035 0.000 2.653 58 A HA 0.705 5.025 4.320 0.001 0.000 0.248 58 A C 1.637 179.177 177.584 -0.072 0.000 1.211 58 A CA 0.380 52.386 52.037 -0.052 0.000 0.991 58 A CB -0.209 18.757 19.000 -0.057 0.000 1.252 58 A HN 1.259 nan 8.150 nan 0.000 0.593 59 G N 0.500 109.246 108.800 -0.091 0.000 2.179 59 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 59 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 59 G C -0.141 174.686 174.900 -0.121 0.000 1.010 59 G CA 0.440 45.471 45.100 -0.115 0.000 0.736 59 G HN 0.640 nan 8.290 nan 0.000 0.513 60 D N 0.276 120.599 120.400 -0.129 0.000 2.336 60 D HA 0.257 4.898 4.640 0.001 0.000 0.249 60 D C 1.114 177.309 176.300 -0.175 0.000 1.213 60 D CA -0.574 53.339 54.000 -0.146 0.000 0.870 60 D CB 0.109 40.809 40.800 -0.165 0.000 1.076 60 D HN 0.136 nan 8.370 nan 0.000 0.483 61 N N 3.049 121.659 118.700 -0.150 0.000 2.313 61 N HA 0.045 4.786 4.740 0.001 0.000 0.207 61 N C 1.253 176.689 175.510 -0.125 0.000 1.141 61 N CA 0.036 53.000 53.050 -0.144 0.000 0.830 61 N CB 0.647 39.065 38.487 -0.116 0.000 1.008 61 N HN 0.483 nan 8.380 nan 0.000 0.481 62 A N 0.477 123.191 122.820 -0.177 0.000 1.948 62 A HA -0.192 4.128 4.320 0.001 0.000 0.220 62 A C 1.433 178.906 177.584 -0.184 0.000 1.177 62 A CA 1.436 53.374 52.037 -0.166 0.000 0.636 62 A CB -0.440 18.423 19.000 -0.230 0.000 0.815 62 A HN 0.265 nan 8.150 nan 0.000 0.449 63 H N -1.429 117.354 119.070 -0.479 0.000 2.553 63 H HA 0.238 4.795 4.556 0.001 0.000 0.265 63 H C 0.080 175.428 175.328 0.034 0.000 0.964 63 H CA -0.163 55.403 56.048 -0.804 0.000 1.156 63 H CB -0.230 28.990 29.762 -0.904 0.000 1.411 63 H HN 0.171 nan 8.280 nan 0.000 0.558 64 V N 2.569 122.549 119.914 0.111 0.000 2.326 64 V HA 0.026 4.147 4.120 0.001 0.000 0.249 64 V C 0.393 176.571 176.094 0.141 0.000 1.114 64 V CA -0.436 61.896 62.300 0.054 0.000 1.028 64 V CB 0.226 31.909 31.823 -0.233 0.000 1.170 64 V HN -0.037 nan 8.190 nan 0.000 0.494 65 V N 5.473 125.532 119.914 0.241 0.000 2.434 65 V HA 0.182 4.303 4.120 0.001 0.000 0.281 65 V C 1.240 177.407 176.094 0.122 0.000 1.005 65 V CA 0.056 62.401 62.300 0.075 0.000 1.089 65 V CB 0.387 32.096 31.823 -0.191 0.000 0.978 65 V HN 0.954 nan 8.190 nan 0.000 0.474 66 A N 4.739 127.616 122.820 0.095 0.000 2.587 66 A HA 0.134 4.455 4.320 0.001 0.000 0.233 66 A C 1.750 179.365 177.584 0.051 0.000 1.049 66 A CA 0.635 52.720 52.037 0.080 0.000 0.754 66 A CB 0.031 19.068 19.000 0.061 0.000 0.977 66 A HN 1.160 nan 8.150 nan 0.000 0.509 67 T N -0.455 114.127 114.554 0.047 0.000 2.833 67 T HA -0.192 4.159 4.350 0.001 0.000 0.269 67 T C 1.255 175.947 174.700 -0.013 0.000 1.054 67 T CA 1.917 63.997 62.100 -0.034 0.000 1.135 67 T CB -0.435 68.418 68.868 -0.025 0.000 0.869 67 T HN 0.741 nan 8.240 nan 0.000 0.466 68 D N 1.069 121.483 120.400 0.022 0.000 2.144 68 D HA -0.096 4.545 4.640 0.001 0.000 0.199 68 D C 2.124 178.461 176.300 0.063 0.000 0.984 68 D CA 1.533 55.558 54.000 0.042 0.000 0.834 68 D CB -0.375 40.452 40.800 0.045 0.000 0.955 68 D HN 0.411 nan 8.370 nan 0.000 0.465 69 T N -0.309 114.289 114.554 0.073 0.000 2.821 69 T HA -0.131 4.219 4.350 0.001 0.000 0.267 69 T C 1.859 176.642 174.700 0.138 0.000 1.046 69 T CA 0.960 63.130 62.100 0.116 0.000 1.139 69 T CB -0.200 68.759 68.868 0.152 0.000 0.871 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 Q N 0.669 120.515 119.800 0.077 0.000 2.084 70 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 70 Q C 2.409 178.441 176.000 0.053 0.000 0.978 70 Q CA 1.188 57.032 55.803 0.068 0.000 0.844 70 Q CB -0.157 28.445 28.738 -0.227 0.000 0.898 70 Q HN 0.434 nan 8.270 nan 0.000 0.426 71 K N 0.707 121.117 120.400 0.018 0.000 2.026 71 K HA -0.177 4.144 4.320 0.001 0.000 0.208 71 K C 1.602 178.241 176.600 0.065 0.000 1.048 71 K CA 1.382 57.677 56.287 0.013 0.000 0.929 71 K CB 0.044 32.587 32.500 0.071 0.000 0.713 71 K HN 0.134 nan 8.250 nan 0.000 0.439 72 N N 0.398 119.169 118.700 0.119 0.000 2.166 72 N HA -0.116 4.624 4.740 0.001 0.000 0.186 72 N C 1.659 177.202 175.510 0.055 0.000 1.019 72 N CA 1.776 54.917 53.050 0.151 0.000 0.856 72 N CB -0.695 37.859 38.487 0.113 0.000 0.993 72 N HN 0.265 nan 8.380 nan 0.000 0.426 73 T N 0.889 115.412 114.554 -0.051 0.000 2.788 73 T HA -0.043 4.307 4.350 0.001 0.000 0.268 73 T C 2.176 176.610 174.700 -0.443 0.000 1.044 73 T CA 0.704 62.593 62.100 -0.352 0.000 1.139 73 T CB -0.291 68.328 68.868 -0.416 0.000 0.867 73 T HN -0.018 nan 8.240 nan 0.000 0.454 74 V N 0.361 120.129 119.914 -0.243 0.000 2.295 74 V HA -0.188 3.933 4.120 0.001 0.000 0.246 74 V C 2.156 178.248 176.094 -0.004 0.000 1.049 74 V CA 1.627 63.817 62.300 -0.183 0.000 1.024 74 V CB -0.750 30.919 31.823 -0.258 0.000 0.648 74 V HN 0.464 nan 8.190 nan 0.000 0.447 75 Y N 0.532 120.890 120.300 0.097 0.000 2.200 75 Y HA -0.063 4.487 4.550 0.001 0.000 0.290 75 Y C 2.513 178.492 175.900 0.133 0.000 1.137 75 Y CA 0.995 59.163 58.100 0.113 0.000 1.163 75 Y CB -1.113 37.387 38.460 0.066 0.000 0.988 75 Y HN 0.178 nan 8.280 nan 0.000 0.518 76 A N -0.287 122.675 122.820 0.236 0.000 1.902 76 A HA -0.176 4.145 4.320 0.001 0.000 0.217 76 A C 2.178 179.977 177.584 0.358 0.000 1.181 76 A CA 1.429 53.598 52.037 0.220 0.000 0.623 76 A CB -1.327 17.753 19.000 0.134 0.000 0.818 76 A HN 0.516 nan 8.150 nan 0.000 0.443 77 F N -0.244 119.747 119.950 0.068 0.000 2.234 77 F HA -0.107 4.420 4.527 0.001 0.000 0.299 77 F C 2.801 178.785 175.800 0.307 0.000 1.087 77 F CA 0.251 58.313 58.000 0.103 0.000 1.340 77 F CB -0.026 38.946 39.000 -0.046 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.435 123.577 122.820 0.538 0.000 1.972 78 A HA -0.248 4.072 4.320 0.001 0.000 0.219 78 A C 1.975 179.720 177.584 0.268 0.000 1.169 78 A CA 1.571 53.826 52.037 0.363 0.000 0.635 78 A CB -0.642 18.492 19.000 0.224 0.000 0.810 78 A HN 0.262 nan 8.150 nan 0.000 0.446 79 R N 0.905 121.537 120.500 0.220 0.000 2.127 79 R HA -0.142 4.199 4.340 0.001 0.000 0.238 79 R C 0.884 177.235 176.300 0.085 0.000 1.134 79 R CA 2.090 58.265 56.100 0.126 0.000 0.975 79 R CB -0.610 29.757 30.300 0.111 0.000 0.865 79 R HN 0.504 nan 8.270 nan 0.000 0.447 80 D N -0.306 120.158 120.400 0.107 0.000 2.347 80 D HA 0.124 4.765 4.640 0.001 0.000 0.215 80 D C 0.634 176.965 176.300 0.052 0.000 0.976 80 D CA 1.232 55.263 54.000 0.051 0.000 0.884 80 D CB -0.001 40.805 40.800 0.010 0.000 0.915 80 D HN 0.451 nan 8.370 nan 0.000 0.526 81 G N 1.156 110.017 108.800 0.101 0.000 2.758 81 G HA2 -0.047 3.914 3.960 0.001 0.000 0.686 81 G HA3 -0.047 3.914 3.960 0.001 0.000 0.686 81 G C -0.661 174.329 174.900 0.149 0.000 1.389 81 G CA -0.486 44.605 45.100 -0.016 0.000 0.845 81 G HN 0.213 nan 8.290 nan 0.000 0.572 82 F N -2.226 117.690 119.950 -0.056 0.000 2.615 82 F HA 0.826 5.354 4.527 0.001 0.000 0.312 82 F C 0.776 176.563 175.800 -0.021 0.000 1.119 82 F CA -0.469 57.525 58.000 -0.010 0.000 0.979 82 F CB 0.843 39.860 39.000 0.028 0.000 1.266 82 F HN 1.182 nan 8.300 nan 0.000 0.444 83 A N 1.282 124.178 122.820 0.127 0.000 1.873 83 A HA 0.292 4.613 4.320 0.001 0.000 0.215 83 A C 0.999 178.653 177.584 0.117 0.000 1.186 83 A CA 1.974 54.053 52.037 0.070 0.000 0.616 83 A CB -0.778 18.279 19.000 0.095 0.000 0.823 83 A HN 1.111 nan 8.150 nan 0.000 0.442 84 T N -6.495 108.194 114.554 0.225 0.000 2.841 84 T HA 0.457 4.807 4.350 0.001 0.000 0.296 84 T C 0.611 175.451 174.700 0.234 0.000 1.166 84 T CA 0.228 62.451 62.100 0.206 0.000 1.007 84 T CB 1.155 70.140 68.868 0.195 0.000 1.253 84 T HN -0.046 nan 8.240 nan 0.000 0.511 85 T N 0.818 115.433 114.554 0.101 0.000 2.746 85 T HA -0.057 4.294 4.350 0.001 0.000 0.267 85 T C 1.637 176.279 174.700 -0.097 0.000 1.039 85 T CA 1.918 64.019 62.100 0.001 0.000 1.142 85 T CB -0.419 68.395 68.868 -0.090 0.000 0.866 85 T HN 0.765 nan 8.240 nan 0.000 0.444 86 E N 1.208 121.239 120.200 -0.282 0.000 2.077 86 E HA -0.112 4.239 4.350 0.001 0.000 0.193 86 E C 2.240 178.632 176.600 -0.347 0.000 0.989 86 E CA 1.064 57.150 56.400 -0.523 0.000 0.800 86 E CB -0.147 28.706 29.700 -1.411 0.000 0.746 86 E HN 0.581 nan 8.360 nan 0.000 0.452 87 E N -0.497 119.595 120.200 -0.180 0.000 2.204 87 E HA -0.147 4.203 4.350 0.001 0.000 0.194 87 E C 1.615 178.225 176.600 0.017 0.000 0.989 87 E CA 0.493 56.886 56.400 -0.012 0.000 0.824 87 E CB -0.115 29.657 29.700 0.120 0.000 0.756 87 E HN 0.200 nan 8.360 nan 0.000 0.477 88 F N 1.311 121.166 119.950 -0.160 0.000 2.113 88 F HA -0.107 4.420 4.527 0.001 0.000 0.297 88 F C 1.773 177.428 175.800 -0.242 0.000 1.103 88 F CA 1.178 59.008 58.000 -0.282 0.000 1.248 88 F CB -0.155 38.423 39.000 -0.704 0.000 0.999 88 F HN -0.087 nan 8.300 nan 0.000 0.475 89 L N -0.424 120.653 121.223 -0.242 0.000 2.083 89 L HA -0.232 4.109 4.340 0.001 0.000 0.209 89 L C 2.503 179.167 176.870 -0.343 0.000 1.083 89 L CA 1.058 55.718 54.840 -0.301 0.000 0.752 89 L CB -0.830 41.151 42.059 -0.131 0.000 0.899 89 L HN 0.201 nan 8.230 nan 0.000 0.433 90 L N -0.457 120.619 121.223 -0.246 0.000 2.083 90 L HA -0.226 4.115 4.340 0.001 0.000 0.209 90 L C 2.876 179.586 176.870 -0.266 0.000 1.083 90 L CA 1.219 55.929 54.840 -0.217 0.000 0.752 90 L CB -0.464 41.526 42.059 -0.116 0.000 0.899 90 L HN 0.257 nan 8.230 nan 0.000 0.433 91 R N 0.410 120.756 120.500 -0.257 0.000 2.073 91 R HA -0.160 4.181 4.340 0.001 0.000 0.234 91 R C 2.348 178.518 176.300 -0.217 0.000 1.134 91 R CA 1.347 57.301 56.100 -0.242 0.000 0.952 91 R CB -0.202 29.940 30.300 -0.263 0.000 0.850 91 R HN 0.284 nan 8.270 nan 0.000 0.433 92 L N -0.332 120.669 121.223 -0.370 0.000 2.017 92 L HA -0.109 4.232 4.340 0.001 0.000 0.208 92 L C 2.613 179.039 176.870 -0.739 0.000 1.073 92 L CA 1.576 56.130 54.840 -0.477 0.000 0.745 92 L CB -0.809 40.873 42.059 -0.629 0.000 0.894 92 L HN 0.458 nan 8.230 nan 0.000 0.432 93 G N -0.073 108.001 108.800 -1.210 0.000 2.446 93 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 93 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 93 G C 1.663 176.153 174.900 -0.683 0.000 1.168 93 G CA 0.738 44.808 45.100 -1.716 0.000 0.771 93 G HN 0.313 nan 8.290 nan 0.000 0.551 94 K N -0.466 119.698 120.400 -0.394 0.000 2.097 94 K HA -0.100 4.221 4.320 0.001 0.000 0.206 94 K C 2.210 178.708 176.600 -0.170 0.000 1.049 94 K CA 1.266 57.429 56.287 -0.207 0.000 0.933 94 K CB -0.281 32.125 32.500 -0.157 0.000 0.717 94 K HN 0.511 nan 8.250 nan 0.000 0.442 95 H N 0.394 119.301 119.070 -0.272 0.000 2.290 95 H HA -0.147 4.409 4.556 0.001 0.000 0.298 95 H C 1.673 176.830 175.328 -0.284 0.000 1.087 95 H CA 1.989 57.867 56.048 -0.284 0.000 1.291 95 H CB -0.245 29.329 29.762 -0.313 0.000 1.369 95 H HN 0.072 nan 8.280 nan 0.000 0.492 96 F N 0.490 120.318 119.950 -0.204 0.000 2.146 96 F HA -0.132 4.396 4.527 0.001 0.000 0.298 96 F C 2.980 178.794 175.800 0.024 0.000 1.096 96 F CA 1.727 59.710 58.000 -0.028 0.000 1.275 96 F CB -1.099 38.038 39.000 0.229 0.000 1.008 96 F HN 0.426 nan 8.300 nan 0.000 0.480 97 T N -2.140 112.509 114.554 0.157 0.000 2.777 97 T HA -0.162 4.189 4.350 0.001 0.000 0.266 97 T C 1.662 176.333 174.700 -0.047 0.000 1.040 97 T CA 1.572 63.727 62.100 0.092 0.000 1.141 97 T CB -0.527 68.397 68.868 0.092 0.000 0.868 97 T HN 0.338 nan 8.240 nan 0.000 0.444 98 E N 0.922 121.047 120.200 -0.126 0.000 2.299 98 E HA 0.151 4.502 4.350 0.001 0.000 0.193 98 E C 2.396 178.818 176.600 -0.297 0.000 0.998 98 E CA 0.474 56.767 56.400 -0.177 0.000 0.851 98 E CB -0.293 29.313 29.700 -0.157 0.000 0.795 98 E HN 0.684 nan 8.360 nan 0.000 0.492 99 G N 0.266 108.794 108.800 -0.453 0.000 2.623 99 G HA2 -0.037 3.924 3.960 0.001 0.000 0.214 99 G HA3 -0.037 3.924 3.960 0.001 0.000 0.214 99 G C 0.116 174.327 174.900 -1.149 0.000 1.138 99 G CA 0.080 44.692 45.100 -0.813 0.000 0.794 99 G HN 0.009 nan 8.290 nan 0.000 0.535 100 F N 0.320 120.006 119.950 -0.439 0.000 2.536 100 F HA 0.368 4.896 4.527 0.001 0.000 0.322 100 F C 0.300 175.665 175.800 -0.725 0.000 1.144 100 F CA -1.328 56.196 58.000 -0.794 0.000 0.924 100 F CB 1.927 40.286 39.000 -1.069 0.000 1.181 100 F HN -0.154 nan 8.300 nan 0.000 0.438 101 D N 1.867 121.981 120.400 -0.476 0.000 2.182 101 D HA -0.194 4.447 4.640 0.001 0.000 0.201 101 D C 1.824 178.039 176.300 -0.141 0.000 0.986 101 D CA 1.718 55.592 54.000 -0.211 0.000 0.847 101 D CB -0.095 40.675 40.800 -0.049 0.000 0.942 101 D HN 0.782 nan 8.370 nan 0.000 0.467 102 W N 0.758 121.998 121.300 -0.100 0.000 2.905 102 W HA 0.216 4.877 4.660 0.001 0.000 0.251 102 W C 0.224 176.626 176.519 -0.195 0.000 1.305 102 W CA -0.292 56.914 57.345 -0.232 0.000 1.465 102 W CB -0.491 28.642 29.460 -0.546 0.000 1.122 102 W HN -0.354 nan 8.180 nan 0.000 0.659 103 V N 3.488 123.222 119.914 -0.300 0.000 2.353 103 V HA 0.091 4.212 4.120 0.001 0.000 0.264 103 V C 1.310 177.406 176.094 0.003 0.000 1.049 103 V CA 0.681 62.946 62.300 -0.058 0.000 0.896 103 V CB 0.532 32.373 31.823 0.029 0.000 1.025 103 V HN 0.339 nan 8.190 nan 0.000 0.475 104 T N 0.938 115.512 114.554 0.033 0.000 3.044 104 T HA 0.482 4.832 4.350 0.001 0.000 0.250 104 T C 0.783 175.538 174.700 0.091 0.000 1.081 104 T CA 0.495 62.620 62.100 0.042 0.000 1.040 104 T CB 0.578 69.460 68.868 0.023 0.000 0.962 104 T HN 0.925 nan 8.240 nan 0.000 0.506 105 G N -1.128 107.759 108.800 0.144 0.000 2.364 105 G HA2 0.592 4.553 3.960 0.001 0.000 0.286 105 G HA3 0.592 4.553 3.960 0.001 0.000 0.286 105 G C -0.615 174.398 174.900 0.189 0.000 1.241 105 G CA -0.132 45.087 45.100 0.198 0.000 0.887 105 G HN 0.924 nan 8.290 nan 0.000 0.484 106 G N -1.321 107.490 108.800 0.018 0.000 2.317 106 G HA2 0.603 4.563 3.960 0.001 0.000 0.293 106 G HA3 0.603 4.563 3.960 0.001 0.000 0.293 106 G C -1.779 172.672 174.900 -0.750 0.000 1.287 106 G CA -0.106 44.662 45.100 -0.552 0.000 0.850 106 G HN 0.847 nan 8.290 nan 0.000 0.515 107 R N -0.183 119.602 120.500 -1.193 0.000 2.515 107 R HA 0.475 4.815 4.340 0.001 0.000 0.291 107 R C -1.685 174.068 176.300 -0.910 0.000 1.046 107 R CA -0.777 54.901 56.100 -0.703 0.000 0.914 107 R CB 1.174 31.232 30.300 -0.404 0.000 1.191 107 R HN 0.537 nan 8.270 nan 0.000 0.435 108 W N 3.507 124.738 121.300 -0.116 0.000 2.600 108 W HA 0.685 5.345 4.660 0.001 0.000 0.325 108 W C -0.619 175.816 176.519 -0.140 0.000 1.034 108 W CA -0.778 56.487 57.345 -0.132 0.000 1.226 108 W CB 2.227 31.612 29.460 -0.125 0.000 1.379 108 W HN 0.634 nan 8.180 nan 0.000 0.466 109 A N 1.950 124.770 122.820 0.000 0.000 2.527 109 A HA 1.018 5.339 4.320 0.001 0.000 0.293 109 A C -1.437 176.109 177.584 -0.062 0.000 1.117 109 A CA -0.625 51.379 52.037 -0.055 0.000 0.723 109 A CB 1.918 20.860 19.000 -0.097 0.000 1.313 109 A HN 0.800 nan 8.150 nan 0.000 0.411 110 A N 0.271 123.030 122.820 -0.102 0.000 2.589 110 A HA 0.692 5.012 4.320 0.001 0.000 0.296 110 A C -1.257 176.201 177.584 -0.211 0.000 1.062 110 A CA -0.438 51.519 52.037 -0.133 0.000 0.686 110 A CB 1.149 20.081 19.000 -0.114 0.000 1.282 110 A HN 0.788 nan 8.150 nan 0.000 0.404 111 Q N 0.565 120.186 119.800 -0.298 0.000 2.274 111 Q HA 0.546 4.887 4.340 0.001 0.000 0.260 111 Q C -0.773 174.762 176.000 -0.774 0.000 0.974 111 Q CA -0.473 55.039 55.803 -0.484 0.000 0.876 111 Q CB 2.336 30.790 28.738 -0.474 0.000 1.297 111 Q HN 0.706 nan 8.270 nan 0.000 0.446 112 Q N 2.662 121.975 119.800 -0.811 0.000 2.331 112 Q HA 0.433 4.773 4.340 0.001 0.000 0.267 112 Q C -1.601 173.768 176.000 -1.052 0.000 1.006 112 Q CA -0.457 54.844 55.803 -0.835 0.000 0.818 112 Q CB 0.957 29.312 28.738 -0.638 0.000 1.276 112 Q HN 0.516 nan 8.270 nan 0.000 0.450 113 F N 3.138 122.853 119.950 -0.391 0.000 2.436 113 F HA 0.459 4.986 4.527 0.001 0.000 0.340 113 F C -0.391 175.165 175.800 -0.407 0.000 1.113 113 F CA -0.829 56.949 58.000 -0.370 0.000 1.022 113 F CB 0.940 39.841 39.000 -0.164 0.000 1.128 113 F HN 0.441 nan 8.300 nan 0.000 0.466 114 F N 1.074 121.072 119.950 0.079 0.000 2.379 114 F HA 0.433 4.961 4.527 0.001 0.000 0.332 114 F C -0.632 175.112 175.800 -0.093 0.000 1.096 114 F CA -0.715 57.322 58.000 0.062 0.000 1.105 114 F CB 0.961 39.996 39.000 0.058 0.000 1.189 114 F HN 0.369 nan 8.300 nan 0.000 0.515 115 W N 1.473 122.931 121.300 0.264 0.000 2.936 115 W HA 0.433 5.093 4.660 0.001 0.000 0.338 115 W C -1.131 175.525 176.519 0.229 0.000 1.121 115 W CA -0.594 56.864 57.345 0.187 0.000 1.209 115 W CB 1.471 30.961 29.460 0.049 0.000 1.420 115 W HN 0.275 nan 8.180 nan 0.000 0.516 116 D N 1.425 122.111 120.400 0.477 0.000 2.342 116 D HA 0.390 5.031 4.640 0.001 0.000 0.243 116 D C -0.164 176.394 176.300 0.430 0.000 1.019 116 D CA -0.897 53.322 54.000 0.365 0.000 0.864 116 D CB 1.679 42.608 40.800 0.214 0.000 1.315 116 D HN 0.130 nan 8.370 nan 0.000 0.468 117 R N 0.680 121.369 120.500 0.315 0.000 2.641 117 R HA 0.377 4.718 4.340 0.001 0.000 0.269 117 R C 0.168 176.502 176.300 0.057 0.000 1.074 117 R CA -0.335 55.834 56.100 0.116 0.000 1.133 117 R CB 0.877 31.192 30.300 0.025 0.000 1.029 117 R HN 0.334 nan 8.270 nan 0.000 0.488 118 I N 3.607 124.155 120.570 -0.036 0.000 2.322 118 I HA -0.024 4.147 4.170 0.001 0.000 0.292 118 I C -0.003 176.112 176.117 -0.004 0.000 1.060 118 I CA -0.137 61.157 61.300 -0.010 0.000 1.309 118 I CB 0.527 38.493 38.000 -0.056 0.000 1.415 118 I HN 0.675 nan 8.210 nan 0.000 0.492 119 N N 4.944 123.651 118.700 0.011 0.000 2.716 119 N HA -0.254 4.487 4.740 0.001 0.000 0.250 119 N C 0.316 175.822 175.510 -0.007 0.000 1.033 119 N CA 1.318 54.371 53.050 0.006 0.000 0.727 119 N CB -1.038 37.452 38.487 0.006 0.000 0.950 119 N HN 0.858 nan 8.380 nan 0.000 0.541 120 D N -1.655 118.741 120.400 -0.007 0.000 2.983 120 D HA -0.240 4.400 4.640 0.001 0.000 0.225 120 D C 0.029 176.284 176.300 -0.076 0.000 1.174 120 D CA 1.197 55.182 54.000 -0.025 0.000 0.831 120 D CB -0.939 39.847 40.800 -0.024 0.000 1.104 120 D HN 0.644 nan 8.370 nan 0.000 0.421 121 H N 0.351 119.299 119.070 -0.202 0.000 2.871 121 H HA 0.012 4.569 4.556 0.001 0.000 0.355 121 H C 0.931 176.037 175.328 -0.371 0.000 1.092 121 H CA 0.977 56.843 56.048 -0.304 0.000 1.420 121 H CB 0.911 30.446 29.762 -0.379 0.000 1.400 121 H HN 0.091 nan 8.280 nan 0.000 0.604 122 D N 1.076 121.210 120.400 -0.443 0.000 2.219 122 D HA -0.123 4.518 4.640 0.001 0.000 0.205 122 D C 1.049 177.278 176.300 -0.118 0.000 0.970 122 D CA 1.410 55.275 54.000 -0.224 0.000 0.851 122 D CB 0.086 40.757 40.800 -0.215 0.000 0.943 122 D HN 0.740 nan 8.370 nan 0.000 0.488 123 H N -2.573 116.493 119.070 -0.007 0.000 3.038 123 H HA 0.663 5.220 4.556 0.001 0.000 0.238 123 H C -0.903 174.193 175.328 -0.386 0.000 1.246 123 H CA -0.488 55.441 56.048 -0.198 0.000 0.966 123 H CB -0.214 29.396 29.762 -0.252 0.000 2.394 123 H HN -0.061 nan 8.280 nan 0.000 0.633 124 A N 1.339 123.629 122.820 -0.882 0.000 2.359 124 A HA 0.636 4.956 4.320 0.001 0.000 0.303 124 A C -1.655 175.491 177.584 -0.729 0.000 1.066 124 A CA -0.484 51.143 52.037 -0.683 0.000 0.730 124 A CB 1.200 19.659 19.000 -0.901 0.000 1.211 124 A HN 0.206 nan 8.150 nan 0.000 0.439 125 F N 0.688 120.653 119.950 0.025 0.000 2.620 125 F HA 0.780 5.308 4.527 0.001 0.000 0.320 125 F C 0.621 176.634 175.800 0.357 0.000 1.069 125 F CA -0.626 57.486 58.000 0.187 0.000 0.953 125 F CB 2.294 41.421 39.000 0.212 0.000 1.322 125 F HN 0.579 nan 8.300 nan 0.000 0.479 126 S N 0.628 116.700 115.700 0.620 0.000 2.548 126 S HA 0.621 5.092 4.470 0.001 0.000 0.286 126 S C -0.955 173.781 174.600 0.228 0.000 1.098 126 S CA -1.085 57.360 58.200 0.408 0.000 0.930 126 S CB 2.121 65.435 63.200 0.191 0.000 1.070 126 S HN 0.588 nan 8.310 nan 0.000 0.480 127 R N 1.787 122.129 120.500 -0.264 0.000 2.438 127 R HA 0.230 4.571 4.340 0.001 0.000 0.287 127 R C -0.531 175.605 176.300 -0.273 0.000 1.077 127 R CA -0.202 55.469 56.100 -0.716 0.000 1.034 127 R CB 0.390 30.092 30.300 -0.997 0.000 0.993 127 R HN 0.791 nan 8.270 nan 0.000 0.459 128 N N 2.844 121.435 118.700 -0.181 0.000 2.500 128 N HA 0.061 4.802 4.740 0.001 0.000 0.236 128 N C -0.308 175.194 175.510 -0.014 0.000 1.022 128 N CA -0.053 52.983 53.050 -0.023 0.000 0.935 128 N CB 0.692 39.226 38.487 0.079 0.000 1.147 128 N HN 0.398 nan 8.380 nan 0.000 0.512 129 K N 1.232 121.608 120.400 -0.040 0.000 2.417 129 K HA 0.151 4.471 4.320 0.001 0.000 0.196 129 K C 0.776 177.393 176.600 0.029 0.000 1.023 129 K CA -0.017 56.257 56.287 -0.021 0.000 1.122 129 K CB 0.408 32.866 32.500 -0.069 0.000 0.850 129 K HN 0.357 nan 8.250 nan 0.000 0.521 130 S N 1.562 117.287 115.700 0.042 0.000 2.515 130 S HA -0.098 4.373 4.470 0.001 0.000 0.231 130 S C 0.317 174.957 174.600 0.068 0.000 0.987 130 S CA 0.710 58.932 58.200 0.037 0.000 0.936 130 S CB -0.268 62.942 63.200 0.017 0.000 0.766 130 S HN 0.523 nan 8.310 nan 0.000 0.528 131 E N -1.152 119.134 120.200 0.142 0.000 2.396 131 E HA 0.525 4.876 4.350 0.001 0.000 0.280 131 E C -1.929 174.848 176.600 0.296 0.000 1.065 131 E CA -0.932 55.585 56.400 0.196 0.000 0.831 131 E CB 1.255 31.083 29.700 0.213 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.187 121.249 119.914 0.246 0.000 2.588 132 V HA 0.515 4.636 4.120 0.001 0.000 0.304 132 V C -0.305 175.874 176.094 0.142 0.000 1.042 132 V CA -0.809 61.584 62.300 0.155 0.000 0.877 132 V CB 1.745 33.631 31.823 0.105 0.000 0.996 132 V HN 0.697 nan 8.190 nan 0.000 0.425 133 R N 2.561 123.052 120.500 -0.015 0.000 2.428 133 R HA 0.734 5.075 4.340 0.001 0.000 0.294 133 R C -0.256 175.933 176.300 -0.186 0.000 1.000 133 R CA -0.094 55.984 56.100 -0.037 0.000 0.960 133 R CB 1.565 31.673 30.300 -0.320 0.000 1.076 133 R HN 0.914 nan 8.270 nan 0.000 0.475 134 T N 0.145 114.623 114.554 -0.126 0.000 2.916 134 T HA 0.835 5.185 4.350 0.001 0.000 0.292 134 T C -0.974 173.602 174.700 -0.207 0.000 1.055 134 T CA -0.855 61.137 62.100 -0.179 0.000 1.009 134 T CB 1.998 70.782 68.868 -0.140 0.000 1.118 134 T HN 0.679 nan 8.240 nan 0.000 0.497 135 A N 1.185 123.885 122.820 -0.199 0.000 2.517 135 A HA 0.734 5.055 4.320 0.001 0.000 0.297 135 A C -1.327 176.155 177.584 -0.169 0.000 1.050 135 A CA -0.753 51.164 52.037 -0.200 0.000 0.694 135 A CB 1.809 20.693 19.000 -0.192 0.000 1.277 135 A HN 1.011 nan 8.150 nan 0.000 0.400 136 V N 2.429 122.235 119.914 -0.179 0.000 2.623 136 V HA 0.619 4.740 4.120 0.001 0.000 0.304 136 V C -1.050 174.972 176.094 -0.119 0.000 1.054 136 V CA -0.454 61.759 62.300 -0.146 0.000 0.882 136 V CB 1.602 33.312 31.823 -0.189 0.000 1.002 136 V HN 0.986 nan 8.190 nan 0.000 0.424 137 L N 4.163 125.371 121.223 -0.024 0.000 2.341 137 L HA 0.730 5.071 4.340 0.001 0.000 0.278 137 L C -0.486 176.456 176.870 0.120 0.000 1.005 137 L CA 0.280 55.147 54.840 0.045 0.000 0.818 137 L CB 1.844 43.964 42.059 0.101 0.000 1.259 137 L HN 0.704 nan 8.230 nan 0.000 0.418 138 E N 5.433 125.681 120.200 0.080 0.000 2.234 138 E HA 0.495 4.846 4.350 0.001 0.000 0.266 138 E C -1.291 175.410 176.600 0.168 0.000 0.877 138 E CA -0.548 55.910 56.400 0.097 0.000 0.758 138 E CB 2.398 32.102 29.700 0.007 0.000 1.170 138 E HN 0.577 nan 8.360 nan 0.000 0.415 139 I N 1.712 122.437 120.570 0.258 0.000 2.404 139 I HA 0.232 4.403 4.170 0.001 0.000 0.293 139 I C -0.172 176.038 176.117 0.155 0.000 0.992 139 I CA -0.453 60.981 61.300 0.224 0.000 1.149 139 I CB 1.907 40.087 38.000 0.301 0.000 1.315 139 I HN 0.261 nan 8.210 nan 0.000 0.446 140 S N 4.537 120.301 115.700 0.107 0.000 2.652 140 S HA 0.651 5.121 4.470 0.001 0.000 0.252 140 S C 0.184 174.819 174.600 0.057 0.000 1.219 140 S CA 0.288 58.531 58.200 0.072 0.000 1.151 140 S CB 0.492 63.721 63.200 0.049 0.000 1.080 140 S HN 1.129 nan 8.310 nan 0.000 0.481 141 G N 4.015 112.847 108.800 0.053 0.000 2.565 141 G HA2 -0.334 3.627 3.960 0.001 0.000 0.295 141 G HA3 -0.334 3.627 3.960 0.001 0.000 0.295 141 G C 1.028 175.949 174.900 0.035 0.000 1.165 141 G CA 0.780 45.901 45.100 0.035 0.000 0.977 141 G HN 1.762 nan 8.290 nan 0.000 0.546 142 S N 0.420 116.137 115.700 0.028 0.000 2.575 142 S HA 0.353 4.824 4.470 0.001 0.000 0.215 142 S C 0.678 175.301 174.600 0.038 0.000 0.966 142 S CA 1.198 59.413 58.200 0.025 0.000 0.911 142 S CB 0.452 63.661 63.200 0.016 0.000 0.780 142 S HN 0.787 nan 8.310 nan 0.000 0.514 143 E N 1.508 121.738 120.200 0.050 0.000 2.289 143 E HA 0.185 4.536 4.350 0.001 0.000 0.278 143 E C -0.935 175.716 176.600 0.084 0.000 1.032 143 E CA -0.128 56.313 56.400 0.069 0.000 0.854 143 E CB 0.520 30.266 29.700 0.076 0.000 1.046 143 E HN 0.429 nan 8.360 nan 0.000 0.409 144 Q N 2.119 121.969 119.800 0.083 0.000 2.357 144 Q HA 0.518 4.859 4.340 0.001 0.000 0.266 144 Q C -1.283 174.767 176.000 0.083 0.000 1.021 144 Q CA -0.613 55.238 55.803 0.081 0.000 0.784 144 Q CB 2.134 30.907 28.738 0.058 0.000 1.243 144 Q HN 0.508 nan 8.270 nan 0.000 0.465 145 A N 3.927 126.786 122.820 0.065 0.000 2.318 145 A HA 0.765 5.086 4.320 0.001 0.000 0.324 145 A C -0.785 176.762 177.584 -0.062 0.000 1.170 145 A CA -0.535 51.489 52.037 -0.023 0.000 0.810 145 A CB 0.670 19.603 19.000 -0.112 0.000 1.198 145 A HN 0.764 nan 8.150 nan 0.000 0.484 146 I N 2.369 122.918 120.570 -0.035 0.000 2.465 146 I HA 0.440 4.610 4.170 0.001 0.000 0.291 146 I C -0.945 175.094 176.117 -0.130 0.000 1.014 146 I CA -0.902 60.387 61.300 -0.018 0.000 1.093 146 I CB 2.234 40.339 38.000 0.175 0.000 1.267 146 I HN 0.295 nan 8.210 nan 0.000 0.431 147 V N 5.348 125.093 119.914 -0.282 0.000 2.407 147 V HA 0.675 4.796 4.120 0.001 0.000 0.291 147 V C 0.151 175.959 176.094 -0.476 0.000 1.018 147 V CA -0.407 61.615 62.300 -0.463 0.000 0.842 147 V CB 1.557 33.022 31.823 -0.598 0.000 0.996 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.703 126.052 122.820 -0.785 0.000 2.281 148 A HA 1.045 5.366 4.320 0.001 0.000 0.329 148 A C 0.270 177.039 177.584 -1.358 0.000 1.122 148 A CA 0.068 51.613 52.037 -0.820 0.000 0.850 148 A CB 1.756 20.450 19.000 -0.510 0.000 1.207 148 A HN 1.259 nan 8.150 nan 0.000 0.495 149 G N -1.108 107.163 108.800 -0.881 0.000 2.600 149 G HA2 0.549 4.509 3.960 0.001 0.000 0.293 149 G HA3 0.549 4.509 3.960 0.001 0.000 0.293 149 G C -1.699 173.191 174.900 -0.017 0.000 1.408 149 G CA -0.240 44.459 45.100 -0.669 0.000 0.782 149 G HN 1.148 nan 8.290 nan 0.000 0.482 150 I N -0.075 120.598 120.570 0.172 0.000 2.769 150 I HA 0.716 4.886 4.170 0.001 0.000 0.298 150 I C -1.069 175.139 176.117 0.151 0.000 1.128 150 I CA -0.836 60.631 61.300 0.279 0.000 1.031 150 I CB 2.247 40.449 38.000 0.337 0.000 1.235 150 I HN 0.889 nan 8.210 nan 0.000 0.423 151 E N 4.175 124.452 120.200 0.129 0.000 2.445 151 E HA 0.529 4.879 4.350 0.001 0.000 0.279 151 E C 0.063 176.702 176.600 0.066 0.000 1.018 151 E CA -0.555 55.888 56.400 0.070 0.000 0.816 151 E CB 1.664 31.392 29.700 0.046 0.000 1.356 151 E HN 0.926 nan 8.360 nan 0.000 0.462 152 G N 0.348 109.163 108.800 0.025 0.000 2.155 152 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 152 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 152 G C -0.264 174.637 174.900 0.002 0.000 0.983 152 G CA 0.537 45.645 45.100 0.013 0.000 0.676 152 G HN 0.420 nan 8.290 nan 0.000 0.528 153 L N 2.580 123.797 121.223 -0.010 0.000 2.288 153 L HA 0.631 4.972 4.340 0.001 0.000 0.283 153 L C 0.502 177.309 176.870 -0.105 0.000 1.072 153 L CA -0.381 54.436 54.840 -0.038 0.000 0.862 153 L CB 0.506 42.549 42.059 -0.026 0.000 1.245 153 L HN 0.078 nan 8.230 nan 0.000 0.432 154 T N 4.931 119.423 114.554 -0.103 0.000 2.794 154 T HA 0.560 4.911 4.350 0.001 0.000 0.296 154 T C -0.084 174.507 174.700 -0.181 0.000 0.949 154 T CA -0.197 61.817 62.100 -0.143 0.000 1.101 154 T CB 0.886 69.694 68.868 -0.101 0.000 0.905 154 T HN 0.505 nan 8.240 nan 0.000 0.516 155 V N 2.173 121.914 119.914 -0.288 0.000 3.001 155 V HA 0.912 5.033 4.120 0.001 0.000 0.314 155 V C -0.900 175.059 176.094 -0.224 0.000 1.099 155 V CA -1.210 60.888 62.300 -0.335 0.000 0.989 155 V CB 2.055 33.434 31.823 -0.740 0.000 1.040 155 V HN 0.842 nan 8.190 nan 0.000 0.434 156 L N 1.293 122.515 121.223 -0.001 0.000 2.549 156 L HA 0.648 4.989 4.340 0.001 0.000 0.259 156 L C -1.173 175.776 176.870 0.132 0.000 0.934 156 L CA -0.509 54.364 54.840 0.054 0.000 0.865 156 L CB 2.219 44.192 42.059 -0.143 0.000 1.352 156 L HN 0.820 nan 8.230 nan 0.000 0.410 157 K N 2.243 122.677 120.400 0.058 0.000 2.323 157 K HA 0.332 4.652 4.320 0.001 0.000 0.259 157 K C 0.484 177.007 176.600 -0.127 0.000 0.947 157 K CA -0.219 56.029 56.287 -0.066 0.000 0.819 157 K CB 2.022 34.395 32.500 -0.212 0.000 1.109 157 K HN 0.749 nan 8.250 nan 0.000 0.429 158 S N 0.396 116.031 115.700 -0.109 0.000 2.527 158 S HA -0.022 4.449 4.470 0.001 0.000 0.222 158 S C 0.944 175.504 174.600 -0.066 0.000 0.985 158 S CA 0.364 58.489 58.200 -0.127 0.000 0.921 158 S CB 0.188 63.344 63.200 -0.074 0.000 0.772 158 S HN 0.651 nan 8.310 nan 0.000 0.529 159 T N -1.153 113.372 114.554 -0.048 0.000 2.661 159 T HA 0.518 4.869 4.350 0.001 0.000 0.305 159 T C 0.009 174.693 174.700 -0.028 0.000 1.441 159 T CA 0.301 62.398 62.100 -0.005 0.000 0.999 159 T CB 0.886 69.777 68.868 0.039 0.000 1.650 159 T HN 1.047 nan 8.240 nan 0.000 0.489 160 G N 0.953 109.768 108.800 0.025 0.000 2.149 160 G HA2 -0.031 3.930 3.960 0.001 0.000 0.235 160 G HA3 -0.031 3.930 3.960 0.001 0.000 0.235 160 G C -0.010 174.735 174.900 -0.258 0.000 1.018 160 G CA 0.747 45.856 45.100 0.015 0.000 0.728 160 G HN 1.211 nan 8.290 nan 0.000 0.508 161 S N -0.736 114.846 115.700 -0.198 0.000 2.575 161 S HA 0.706 5.177 4.470 0.001 0.000 0.278 161 S C -0.548 173.999 174.600 -0.087 0.000 1.139 161 S CA -0.209 57.859 58.200 -0.219 0.000 0.954 161 S CB 1.650 64.760 63.200 -0.150 0.000 1.054 161 S HN 0.428 nan 8.310 nan 0.000 0.483 162 E N 1.920 122.074 120.200 -0.076 0.000 2.410 162 E HA 0.634 4.985 4.350 0.001 0.000 0.269 162 E C -1.873 174.804 176.600 0.127 0.000 0.937 162 E CA -0.845 55.598 56.400 0.072 0.000 0.793 162 E CB 2.065 31.839 29.700 0.123 0.000 1.314 162 E HN 0.423 nan 8.360 nan 0.000 0.447 163 F N 2.249 122.176 119.950 -0.039 0.000 3.240 163 F HA 0.279 4.807 4.527 0.001 0.000 0.370 163 F C -1.656 174.259 175.800 0.192 0.000 1.271 163 F CA -0.220 57.764 58.000 -0.027 0.000 1.224 163 F CB 0.605 39.623 39.000 0.031 0.000 1.624 163 F HN 0.642 nan 8.300 nan 0.000 0.658 164 H N 1.572 120.562 119.070 -0.133 0.000 2.960 164 H HA 0.724 5.281 4.556 0.001 0.000 0.323 164 H C 0.524 175.672 175.328 -0.300 0.000 1.326 164 H CA -1.383 54.538 56.048 -0.212 0.000 1.124 164 H CB 1.321 31.017 29.762 -0.111 0.000 1.853 164 H HN 0.793 nan 8.280 nan 0.000 0.536 165 G N -0.642 108.025 108.800 -0.222 0.000 2.148 165 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 165 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 165 G C -0.051 174.721 174.900 -0.213 0.000 0.981 165 G CA 0.333 45.331 45.100 -0.170 0.000 0.670 165 G HN 0.832 nan 8.290 nan 0.000 0.528 166 F N 0.714 120.523 119.950 -0.235 0.000 2.382 166 F HA 0.737 5.265 4.527 0.001 0.000 0.331 166 F C -0.912 174.841 175.800 -0.077 0.000 1.121 166 F CA -3.103 54.792 58.000 -0.175 0.000 1.183 166 F CB -0.254 38.589 39.000 -0.262 0.000 1.207 166 F HN 0.027 nan 8.300 nan 0.000 0.555 167 P HA 0.178 nan 4.420 nan 0.000 0.271 167 P C -1.163 176.226 177.300 0.148 0.000 1.216 167 P CA -0.414 62.735 63.100 0.082 0.000 0.776 167 P CB 0.792 32.544 31.700 0.087 0.000 0.881 168 R N 2.231 122.764 120.500 0.056 0.000 2.346 168 R HA 0.194 4.535 4.340 0.001 0.000 0.309 168 R C 0.542 176.875 176.300 0.054 0.000 1.119 168 R CA -0.599 55.552 56.100 0.084 0.000 1.112 168 R CB 0.481 30.790 30.300 0.014 0.000 1.132 168 R HN 0.575 nan 8.270 nan 0.000 0.538 169 D N 1.961 122.406 120.400 0.074 0.000 2.447 169 D HA -0.035 4.606 4.640 0.001 0.000 0.265 169 D C 0.801 177.081 176.300 -0.033 0.000 1.250 169 D CA -0.554 53.459 54.000 0.022 0.000 1.046 169 D CB 0.850 41.680 40.800 0.049 0.000 1.095 169 D HN 0.331 nan 8.370 nan 0.000 0.555 170 K N -0.973 119.335 120.400 -0.154 0.000 2.442 170 K HA -0.171 4.150 4.320 0.001 0.000 0.198 170 K C 0.519 176.910 176.600 -0.350 0.000 1.044 170 K CA 1.108 57.217 56.287 -0.297 0.000 0.948 170 K CB -0.409 31.816 32.500 -0.458 0.000 0.762 170 K HN 0.342 nan 8.250 nan 0.000 0.472 171 Y N 1.299 121.621 120.300 0.037 0.000 2.584 171 Y HA 0.227 4.777 4.550 0.001 0.000 0.254 171 Y C -0.033 175.897 175.900 0.049 0.000 1.177 171 Y CA -0.564 57.557 58.100 0.036 0.000 1.216 171 Y CB 0.708 39.186 38.460 0.030 0.000 1.172 171 Y HN -0.122 nan 8.280 nan 0.000 0.529 172 T N 0.642 115.296 114.554 0.166 0.000 2.749 172 T HA 0.222 4.573 4.350 0.001 0.000 0.295 172 T C 1.189 175.977 174.700 0.147 0.000 0.936 172 T CA 0.312 62.513 62.100 0.168 0.000 1.060 172 T CB 0.984 69.971 68.868 0.198 0.000 0.904 172 T HN 0.430 nan 8.240 nan 0.000 0.500 173 T N 0.712 115.351 114.554 0.142 0.000 2.975 173 T HA 0.219 4.570 4.350 0.001 0.000 0.261 173 T C 0.578 175.365 174.700 0.144 0.000 0.984 173 T CA -0.485 61.686 62.100 0.119 0.000 0.911 173 T CB -0.074 68.844 68.868 0.085 0.000 1.127 173 T HN 0.315 nan 8.240 nan 0.000 0.514 174 L N 3.444 124.772 121.223 0.175 0.000 2.499 174 L HA 0.303 4.644 4.340 0.001 0.000 0.273 174 L C -0.106 176.976 176.870 0.353 0.000 1.195 174 L CA 0.316 55.278 54.840 0.205 0.000 0.882 174 L CB 0.276 42.386 42.059 0.085 0.000 1.133 174 L HN 0.173 nan 8.230 nan 0.000 0.483 175 Q N 3.969 123.942 119.800 0.288 0.000 2.230 175 Q HA 0.293 4.634 4.340 0.001 0.000 0.248 175 Q C -0.452 175.759 176.000 0.352 0.000 0.915 175 Q CA -0.411 55.549 55.803 0.262 0.000 0.900 175 Q CB 1.122 29.955 28.738 0.157 0.000 1.229 175 Q HN 0.636 nan 8.270 nan 0.000 0.439 176 E N 0.573 120.904 120.200 0.217 0.000 2.404 176 E HA 0.228 4.579 4.350 0.001 0.000 0.261 176 E C -0.342 176.388 176.600 0.217 0.000 1.074 176 E CA 0.241 56.763 56.400 0.203 0.000 0.917 176 E CB 0.829 30.525 29.700 -0.006 0.000 0.965 176 E HN 0.360 nan 8.360 nan 0.000 0.433 177 T N -0.347 114.373 114.554 0.276 0.000 2.932 177 T HA 0.224 4.575 4.350 0.001 0.000 0.318 177 T C 0.042 174.914 174.700 0.286 0.000 1.265 177 T CA -0.535 61.709 62.100 0.240 0.000 1.036 177 T CB 1.375 70.384 68.868 0.236 0.000 1.209 177 T HN 0.526 nan 8.240 nan 0.000 0.484 178 T N -0.255 114.432 114.554 0.221 0.000 3.085 178 T HA 0.373 4.724 4.350 0.001 0.000 0.264 178 T C -0.183 174.627 174.700 0.184 0.000 1.019 178 T CA -0.233 62.007 62.100 0.234 0.000 0.910 178 T CB 0.089 69.058 68.868 0.168 0.000 1.059 178 T HN 0.473 nan 8.240 nan 0.000 0.542 179 D N 1.405 121.904 120.400 0.164 0.000 2.452 179 D HA 0.311 4.952 4.640 0.001 0.000 0.226 179 D C -0.669 175.722 176.300 0.151 0.000 1.366 179 D CA -0.443 53.642 54.000 0.141 0.000 0.986 179 D CB 1.593 42.473 40.800 0.134 0.000 1.420 179 D HN 0.632 nan 8.370 nan 0.000 0.583 180 R N 2.212 122.781 120.500 0.116 0.000 2.781 180 R HA 0.644 4.985 4.340 0.001 0.000 0.269 180 R C -0.753 175.556 176.300 0.015 0.000 1.025 180 R CA -0.916 55.256 56.100 0.120 0.000 0.914 180 R CB 0.997 31.370 30.300 0.122 0.000 1.236 180 R HN 0.142 nan 8.270 nan 0.000 0.465 181 I N 1.327 121.863 120.570 -0.057 0.000 2.581 181 I HA 0.217 4.388 4.170 0.001 0.000 0.288 181 I C -0.641 175.380 176.117 -0.160 0.000 1.047 181 I CA -0.961 60.207 61.300 -0.221 0.000 1.374 181 I CB 1.507 39.201 38.000 -0.511 0.000 1.423 181 I HN 0.434 nan 8.210 nan 0.000 0.549 182 L N 6.691 127.822 121.223 -0.153 0.000 2.377 182 L HA 0.689 5.029 4.340 0.001 0.000 0.270 182 L C -0.660 176.206 176.870 -0.007 0.000 0.991 182 L CA -0.086 54.711 54.840 -0.072 0.000 0.851 182 L CB 1.077 43.095 42.059 -0.068 0.000 1.218 182 L HN 0.609 nan 8.230 nan 0.000 0.420 183 A N 3.065 125.833 122.820 -0.087 0.000 2.355 183 A HA 0.907 5.228 4.320 0.001 0.000 0.317 183 A C -0.471 177.049 177.584 -0.105 0.000 1.094 183 A CA -0.270 51.696 52.037 -0.119 0.000 0.764 183 A CB 1.766 20.597 19.000 -0.281 0.000 1.230 183 A HN 0.654 nan 8.150 nan 0.000 0.448 184 T N 0.092 114.546 114.554 -0.167 0.000 2.762 184 T HA 0.502 4.852 4.350 0.001 0.000 0.301 184 T C -2.110 172.456 174.700 -0.222 0.000 1.299 184 T CA -0.569 61.421 62.100 -0.183 0.000 1.005 184 T CB 1.503 70.279 68.868 -0.153 0.000 1.377 184 T HN 0.542 nan 8.240 nan 0.000 0.504 185 D N 2.029 122.318 120.400 -0.184 0.000 2.381 185 D HA 0.412 5.053 4.640 0.001 0.000 0.235 185 D C -0.250 175.966 176.300 -0.139 0.000 1.068 185 D CA -0.131 53.773 54.000 -0.159 0.000 0.832 185 D CB 1.795 42.513 40.800 -0.137 0.000 1.101 185 D HN 0.322 nan 8.370 nan 0.000 0.515 186 V N 2.280 122.105 119.914 -0.149 0.000 2.439 186 V HA 0.136 4.256 4.120 0.001 0.000 0.271 186 V C 0.536 176.612 176.094 -0.030 0.000 1.040 186 V CA 0.275 62.511 62.300 -0.106 0.000 1.002 186 V CB 0.682 32.429 31.823 -0.126 0.000 1.000 186 V HN 0.421 nan 8.190 nan 0.000 0.477 187 S N 4.157 119.853 115.700 -0.006 0.000 2.707 187 S HA 0.796 5.266 4.470 0.001 0.000 0.312 187 S C -0.112 174.525 174.600 0.062 0.000 1.116 187 S CA -0.352 57.866 58.200 0.030 0.000 1.078 187 S CB 1.448 64.656 63.200 0.013 0.000 0.997 187 S HN 1.022 nan 8.310 nan 0.000 0.477 188 A N 3.882 126.777 122.820 0.125 0.000 2.475 188 A HA 0.893 5.214 4.320 0.001 0.000 0.301 188 A C -0.703 177.020 177.584 0.231 0.000 1.059 188 A CA -0.887 51.270 52.037 0.200 0.000 0.710 188 A CB 1.406 20.566 19.000 0.266 0.000 1.288 188 A HN 0.715 nan 8.150 nan 0.000 0.408 189 R N 0.468 121.113 120.500 0.242 0.000 2.564 189 R HA 0.527 4.868 4.340 0.001 0.000 0.284 189 R C -1.845 174.663 176.300 0.346 0.000 1.031 189 R CA -0.314 55.862 56.100 0.127 0.000 0.904 189 R CB 1.881 32.305 30.300 0.206 0.000 1.199 189 R HN 0.838 nan 8.270 nan 0.000 0.443 190 W N 1.541 122.886 121.300 0.076 0.000 2.819 190 W HA 0.590 5.250 4.660 0.001 0.000 0.337 190 W C -0.801 175.614 176.519 -0.174 0.000 1.077 190 W CA -1.279 56.064 57.345 -0.002 0.000 1.226 190 W CB 0.890 30.276 29.460 -0.124 0.000 1.419 190 W HN 0.281 nan 8.180 nan 0.000 0.502 191 R N 2.961 123.521 120.500 0.099 0.000 2.294 191 R HA 0.366 4.707 4.340 0.001 0.000 0.319 191 R C -1.182 175.096 176.300 -0.036 0.000 0.984 191 R CA -0.655 55.381 56.100 -0.107 0.000 0.861 191 R CB 0.616 30.897 30.300 -0.032 0.000 1.104 191 R HN 0.654 nan 8.270 nan 0.000 0.451 192 Y N 2.438 122.805 120.300 0.112 0.000 2.304 192 Y HA 0.075 4.626 4.550 0.001 0.000 0.327 192 Y C 1.332 177.283 175.900 0.085 0.000 1.209 192 Y CA -0.444 57.743 58.100 0.145 0.000 1.299 192 Y CB 1.117 39.685 38.460 0.180 0.000 1.249 192 Y HN 0.645 nan 8.280 nan 0.000 0.519 193 N N -0.431 118.431 118.700 0.270 0.000 2.270 193 N HA 0.036 4.777 4.740 0.001 0.000 0.198 193 N C -0.107 175.490 175.510 0.144 0.000 1.117 193 N CA 0.171 53.325 53.050 0.173 0.000 0.845 193 N CB 0.696 39.272 38.487 0.149 0.000 0.980 193 N HN 0.524 nan 8.380 nan 0.000 0.486 194 T N -0.604 114.044 114.554 0.157 0.000 2.886 194 T HA 0.166 4.517 4.350 0.001 0.000 0.330 194 T C 0.347 175.097 174.700 0.083 0.000 1.488 194 T CA -0.696 61.460 62.100 0.093 0.000 1.054 194 T CB 1.656 70.551 68.868 0.045 0.000 1.348 194 T HN -0.036 nan 8.240 nan 0.000 0.489 195 V N 0.818 120.777 119.914 0.075 0.000 3.649 195 V HA 0.382 4.502 4.120 0.001 0.000 0.275 195 V C 0.817 176.911 176.094 0.000 0.000 1.281 195 V CA 0.977 63.352 62.300 0.126 0.000 1.143 195 V CB -0.825 31.087 31.823 0.148 0.000 0.892 195 V HN 0.845 nan 8.190 nan 0.000 0.441 196 E N 1.390 121.536 120.200 -0.090 0.000 1.932 196 E HA 0.529 4.880 4.350 0.001 0.000 0.259 196 E C -0.819 175.589 176.600 -0.320 0.000 1.099 196 E CA -0.309 55.994 56.400 -0.162 0.000 0.970 196 E CB 0.910 30.561 29.700 -0.082 0.000 1.143 196 E HN 0.379 nan 8.360 nan 0.000 0.441 197 V N 1.726 121.238 119.914 -0.670 0.000 2.914 197 V HA 0.162 4.283 4.120 0.001 0.000 0.314 197 V C -0.273 175.288 176.094 -0.888 0.000 1.084 197 V CA -1.075 60.711 62.300 -0.857 0.000 0.963 197 V CB 2.031 33.045 31.823 -1.348 0.000 1.025 197 V HN 0.561 nan 8.190 nan 0.000 0.432 198 D N 1.821 121.936 120.400 -0.475 0.000 2.522 198 D HA 0.221 4.862 4.640 0.001 0.000 0.218 198 D C 0.832 177.029 176.300 -0.172 0.000 1.149 198 D CA -0.216 53.641 54.000 -0.239 0.000 0.981 198 D CB 0.206 40.956 40.800 -0.084 0.000 1.041 198 D HN 0.339 nan 8.370 nan 0.000 0.518 199 F N 1.221 121.172 119.950 0.003 0.000 2.087 199 F HA -0.234 4.294 4.527 0.001 0.000 0.299 199 F C 2.071 177.977 175.800 0.177 0.000 1.100 199 F CA 1.195 59.237 58.000 0.070 0.000 1.226 199 F CB -0.342 38.693 39.000 0.059 0.000 0.983 199 F HN 0.285 nan 8.300 nan 0.000 0.479 200 D N -0.145 120.446 120.400 0.318 0.000 2.117 200 D HA -0.108 4.532 4.640 0.001 0.000 0.198 200 D C 2.360 178.818 176.300 0.265 0.000 0.982 200 D CA 1.465 55.633 54.000 0.280 0.000 0.828 200 D CB -0.713 40.208 40.800 0.202 0.000 0.967 200 D HN 0.241 nan 8.370 nan 0.000 0.464 201 A N 0.505 123.431 122.820 0.177 0.000 1.902 201 A HA -0.119 4.202 4.320 0.001 0.000 0.217 201 A C 2.495 180.168 177.584 0.150 0.000 1.181 201 A CA 1.165 53.286 52.037 0.140 0.000 0.623 201 A CB -0.668 18.384 19.000 0.088 0.000 0.818 201 A HN 0.147 nan 8.150 nan 0.000 0.443 202 V N -1.429 118.573 119.914 0.148 0.000 2.358 202 V HA -0.254 3.867 4.120 0.001 0.000 0.246 202 V C 2.333 178.492 176.094 0.108 0.000 1.047 202 V CA 1.937 64.272 62.300 0.057 0.000 1.035 202 V CB -1.054 30.808 31.823 0.066 0.000 0.658 202 V HN 0.721 nan 8.190 nan 0.000 0.452 203 Y N 1.629 122.074 120.300 0.242 0.000 2.128 203 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 203 Y C 2.391 178.377 175.900 0.144 0.000 1.154 203 Y CA 1.836 60.133 58.100 0.328 0.000 1.149 203 Y CB -0.484 38.218 38.460 0.402 0.000 0.976 203 Y HN 0.150 nan 8.280 nan 0.000 0.505 204 A N -0.870 122.074 122.820 0.206 0.000 1.902 204 A HA -0.212 4.109 4.320 0.001 0.000 0.217 204 A C 2.489 180.039 177.584 -0.057 0.000 1.181 204 A CA 1.984 54.054 52.037 0.055 0.000 0.623 204 A CB -1.428 17.646 19.000 0.124 0.000 0.818 204 A HN 0.539 nan 8.150 nan 0.000 0.443 205 S N -0.690 115.001 115.700 -0.016 0.000 2.355 205 S HA -0.121 4.350 4.470 0.001 0.000 0.222 205 S C 1.926 176.463 174.600 -0.105 0.000 1.031 205 S CA 1.624 59.826 58.200 0.004 0.000 0.993 205 S CB -0.522 62.789 63.200 0.184 0.000 0.859 205 S HN 0.285 nan 8.310 nan 0.000 0.453 206 V N 2.634 122.366 119.914 -0.303 0.000 2.295 206 V HA -0.156 3.964 4.120 0.001 0.000 0.246 206 V C 2.731 178.576 176.094 -0.415 0.000 1.049 206 V CA 2.281 64.272 62.300 -0.516 0.000 1.024 206 V CB -0.859 30.301 31.823 -1.105 0.000 0.648 206 V HN 0.533 nan 8.190 nan 0.000 0.447 207 R N 0.350 120.595 120.500 -0.425 0.000 2.096 207 R HA -0.175 4.166 4.340 0.001 0.000 0.240 207 R C 2.322 178.510 176.300 -0.186 0.000 1.139 207 R CA 2.102 58.008 56.100 -0.324 0.000 0.952 207 R CB -0.853 29.208 30.300 -0.397 0.000 0.854 207 R HN 0.524 nan 8.270 nan 0.000 0.436 208 G N 0.928 109.640 108.800 -0.147 0.000 2.422 208 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 208 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 208 G C 1.507 176.366 174.900 -0.068 0.000 1.146 208 G CA 0.702 45.753 45.100 -0.082 0.000 0.769 208 G HN 0.262 nan 8.290 nan 0.000 0.547 209 L N -0.172 120.999 121.223 -0.087 0.000 2.093 209 L HA 0.037 4.378 4.340 0.001 0.000 0.208 209 L C 2.869 179.701 176.870 -0.064 0.000 1.085 209 L CA 0.427 55.225 54.840 -0.070 0.000 0.755 209 L CB -0.359 41.653 42.059 -0.078 0.000 0.904 209 L HN 0.182 nan 8.230 nan 0.000 0.435 210 L N -1.044 120.123 121.223 -0.093 0.000 2.027 210 L HA -0.221 4.120 4.340 0.001 0.000 0.206 210 L C 2.517 179.393 176.870 0.011 0.000 1.074 210 L CA 0.721 55.528 54.840 -0.056 0.000 0.745 210 L CB -0.437 41.568 42.059 -0.090 0.000 0.898 210 L HN 0.212 nan 8.230 nan 0.000 0.433 211 L N 0.246 121.463 121.223 -0.009 0.000 2.046 211 L HA -0.217 4.124 4.340 0.001 0.000 0.208 211 L C 2.568 179.493 176.870 0.091 0.000 1.077 211 L CA 1.701 56.566 54.840 0.043 0.000 0.747 211 L CB -0.900 41.157 42.059 -0.003 0.000 0.896 211 L HN 0.228 nan 8.230 nan 0.000 0.432 212 K N -0.713 119.707 120.400 0.035 0.000 2.026 212 K HA -0.161 4.159 4.320 0.001 0.000 0.208 212 K C 2.018 178.634 176.600 0.027 0.000 1.048 212 K CA 1.416 57.717 56.287 0.024 0.000 0.929 212 K CB -0.066 32.433 32.500 -0.003 0.000 0.713 212 K HN 0.259 nan 8.250 nan 0.000 0.439 213 A N 0.708 123.546 122.820 0.029 0.000 1.898 213 A HA -0.144 4.177 4.320 0.001 0.000 0.216 213 A C 1.991 179.597 177.584 0.036 0.000 1.181 213 A CA 1.267 53.317 52.037 0.021 0.000 0.620 213 A CB -0.789 18.218 19.000 0.012 0.000 0.819 213 A HN 0.541 nan 8.150 nan 0.000 0.442 214 F N 1.059 120.986 119.950 -0.039 0.000 2.102 214 F HA -0.070 4.458 4.527 0.001 0.000 0.298 214 F C 2.442 178.219 175.800 -0.038 0.000 1.105 214 F CA 1.399 59.374 58.000 -0.041 0.000 1.239 214 F CB -0.422 38.548 39.000 -0.050 0.000 0.991 214 F HN 0.231 nan 8.300 nan 0.000 0.474 215 A N -0.076 122.708 122.820 -0.059 0.000 1.929 215 A HA -0.107 4.214 4.320 0.001 0.000 0.216 215 A C 2.027 179.528 177.584 -0.138 0.000 1.176 215 A CA 1.605 53.562 52.037 -0.133 0.000 0.628 215 A CB -0.678 18.343 19.000 0.035 0.000 0.816 215 A HN 0.574 nan 8.150 nan 0.000 0.444 216 E N -0.448 119.706 120.200 -0.077 0.000 2.447 216 E HA 0.033 4.384 4.350 0.001 0.000 0.195 216 E C -0.263 176.313 176.600 -0.041 0.000 1.028 216 E CA 0.107 56.479 56.400 -0.047 0.000 0.876 216 E CB 0.075 29.763 29.700 -0.019 0.000 0.885 216 E HN 0.353 nan 8.360 nan 0.000 0.500 217 T N 1.241 115.750 114.554 -0.074 0.000 2.761 217 T HA 0.035 4.386 4.350 0.001 0.000 0.296 217 T C -0.402 174.266 174.700 -0.054 0.000 0.934 217 T CA -0.159 61.915 62.100 -0.043 0.000 1.091 217 T CB 0.312 69.148 68.868 -0.052 0.000 0.896 217 T HN 0.113 nan 8.240 nan 0.000 0.515 218 H N 2.815 121.848 119.070 -0.061 0.000 3.015 218 H HA 0.304 4.861 4.556 0.001 0.000 0.268 218 H C 0.414 175.717 175.328 -0.042 0.000 1.113 218 H CA 0.025 56.041 56.048 -0.052 0.000 1.479 218 H CB 0.094 29.844 29.762 -0.019 0.000 1.493 218 H HN 0.482 nan 8.280 nan 0.000 0.486 219 S N 4.895 120.362 115.700 -0.389 0.000 2.481 219 S HA 0.117 4.588 4.470 0.001 0.000 0.276 219 S C 1.068 175.520 174.600 -0.247 0.000 1.247 219 S CA -0.620 57.424 58.200 -0.261 0.000 1.053 219 S CB 0.077 63.138 63.200 -0.232 0.000 0.925 219 S HN 0.798 nan 8.310 nan 0.000 0.491 220 L N 3.878 125.042 121.223 -0.099 0.000 2.616 220 L HA 0.499 4.839 4.340 0.001 0.000 0.229 220 L C 0.603 177.498 176.870 0.043 0.000 1.110 220 L CA -0.060 54.747 54.840 -0.054 0.000 0.884 220 L CB 0.063 42.115 42.059 -0.011 0.000 1.115 220 L HN 0.730 nan 8.230 nan 0.000 0.481 221 A N -0.687 122.149 122.820 0.027 0.000 2.590 221 A HA 0.281 4.602 4.320 0.001 0.000 0.296 221 A C -0.004 177.562 177.584 -0.030 0.000 1.050 221 A CA -0.596 51.468 52.037 0.044 0.000 0.697 221 A CB 0.647 19.719 19.000 0.120 0.000 1.277 221 A HN -0.041 nan 8.150 nan 0.000 0.411 222 L N 0.325 121.496 121.223 -0.087 0.000 2.131 222 L HA -0.207 4.133 4.340 0.001 0.000 0.210 222 L C 2.404 179.275 176.870 0.000 0.000 1.092 222 L CA 1.979 56.790 54.840 -0.049 0.000 0.759 222 L CB -0.132 41.879 42.059 -0.079 0.000 0.903 222 L HN 1.041 nan 8.230 nan 0.000 0.435 223 Q N -0.698 119.103 119.800 0.002 0.000 2.124 223 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 223 Q C 2.055 178.098 176.000 0.071 0.000 0.977 223 Q CA 1.794 57.618 55.803 0.035 0.000 0.850 223 Q CB -0.202 28.553 28.738 0.029 0.000 0.901 223 Q HN 0.506 nan 8.270 nan 0.000 0.429 224 Q N -0.448 119.385 119.800 0.057 0.000 2.083 224 Q HA -0.136 4.205 4.340 0.001 0.000 0.198 224 Q C 1.608 177.673 176.000 0.108 0.000 0.969 224 Q CA 1.604 57.457 55.803 0.082 0.000 0.838 224 Q CB 0.071 28.836 28.738 0.045 0.000 0.900 224 Q HN 0.366 nan 8.270 nan 0.000 0.436 225 T N 1.337 115.925 114.554 0.056 0.000 2.746 225 T HA -0.186 4.165 4.350 0.001 0.000 0.267 225 T C 1.681 176.435 174.700 0.090 0.000 1.039 225 T CA 1.575 63.704 62.100 0.048 0.000 1.142 225 T CB -0.190 68.690 68.868 0.020 0.000 0.866 225 T HN 0.366 nan 8.240 nan 0.000 0.444 226 M N -0.219 119.439 119.600 0.096 0.000 2.175 226 M HA -0.094 4.387 4.480 0.001 0.000 0.264 226 M C 2.138 178.492 176.300 0.091 0.000 1.063 226 M CA 1.530 56.881 55.300 0.086 0.000 1.119 226 M CB -0.218 32.425 32.600 0.071 0.000 1.377 226 M HN 0.315 nan 8.290 nan 0.000 0.415 227 Y N 1.378 121.684 120.300 0.011 0.000 2.145 227 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 227 Y C 2.150 178.055 175.900 0.008 0.000 1.145 227 Y CA 1.937 60.041 58.100 0.008 0.000 1.148 227 Y CB -0.182 38.283 38.460 0.009 0.000 0.981 227 Y HN 0.272 nan 8.280 nan 0.000 0.507 228 E N 0.066 120.297 120.200 0.052 0.000 2.110 228 E HA -0.221 4.130 4.350 0.001 0.000 0.193 228 E C 2.231 178.783 176.600 -0.080 0.000 0.988 228 E CA 1.662 58.044 56.400 -0.030 0.000 0.804 228 E CB -0.450 29.278 29.700 0.047 0.000 0.745 228 E HN 0.619 nan 8.360 nan 0.000 0.458 229 M N -0.163 119.415 119.600 -0.036 0.000 2.086 229 M HA -0.091 4.390 4.480 0.001 0.000 0.261 229 M C 2.368 178.612 176.300 -0.092 0.000 1.067 229 M CA 1.866 57.144 55.300 -0.037 0.000 1.116 229 M CB -0.547 32.060 32.600 0.011 0.000 1.348 229 M HN 0.141 nan 8.290 nan 0.000 0.407 230 G N -0.270 108.458 108.800 -0.119 0.000 2.402 230 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 230 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 230 G C 1.572 176.355 174.900 -0.194 0.000 1.162 230 G CA 0.792 45.807 45.100 -0.141 0.000 0.777 230 G HN 0.380 nan 8.290 nan 0.000 0.539 231 R N 0.524 120.835 120.500 -0.315 0.000 2.081 231 R HA 0.025 4.365 4.340 0.001 0.000 0.235 231 R C 2.841 179.047 176.300 -0.157 0.000 1.131 231 R CA 1.483 57.405 56.100 -0.297 0.000 0.960 231 R CB -0.392 29.653 30.300 -0.424 0.000 0.856 231 R HN 0.268 nan 8.270 nan 0.000 0.436 232 A N 0.193 122.935 122.820 -0.130 0.000 1.940 232 A HA -0.120 4.201 4.320 0.001 0.000 0.219 232 A C 2.237 179.778 177.584 -0.072 0.000 1.176 232 A CA 1.680 53.666 52.037 -0.086 0.000 0.631 232 A CB -0.513 18.444 19.000 -0.071 0.000 0.814 232 A HN 0.241 nan 8.150 nan 0.000 0.446 233 V N 0.533 120.396 119.914 -0.086 0.000 2.270 233 V HA -0.216 3.904 4.120 0.001 0.000 0.245 233 V C 2.439 178.531 176.094 -0.003 0.000 1.043 233 V CA 1.743 64.004 62.300 -0.064 0.000 1.014 233 V CB -0.603 31.116 31.823 -0.174 0.000 0.645 233 V HN 0.519 nan 8.190 nan 0.000 0.447 234 I N 0.164 120.714 120.570 -0.033 0.000 2.286 234 I HA -0.211 3.960 4.170 0.001 0.000 0.248 234 I C 2.467 178.582 176.117 -0.003 0.000 1.115 234 I CA 1.611 62.911 61.300 -0.000 0.000 1.392 234 I CB -1.309 36.682 38.000 -0.015 0.000 1.065 234 I HN 0.474 nan 8.210 nan 0.000 0.418 235 E N 0.159 120.338 120.200 -0.035 0.000 2.204 235 E HA -0.134 4.217 4.350 0.001 0.000 0.194 235 E C 1.934 178.494 176.600 -0.067 0.000 0.989 235 E CA 1.453 57.828 56.400 -0.042 0.000 0.824 235 E CB 0.024 29.694 29.700 -0.050 0.000 0.756 235 E HN 0.466 nan 8.360 nan 0.000 0.477 236 T N -0.822 113.675 114.554 -0.094 0.000 3.031 236 T HA 0.005 4.356 4.350 0.001 0.000 0.254 236 T C 0.001 174.457 174.700 -0.407 0.000 1.060 236 T CA 0.585 62.542 62.100 -0.238 0.000 1.135 236 T CB 0.046 68.748 68.868 -0.276 0.000 0.896 236 T HN 0.117 nan 8.240 nan 0.000 0.472 237 H N 0.612 119.663 119.070 -0.031 0.000 2.718 237 H HA 0.304 4.861 4.556 0.001 0.000 0.295 237 H C -2.044 173.304 175.328 0.032 0.000 1.051 237 H CA -1.967 54.081 56.048 0.001 0.000 1.260 237 H CB 1.610 31.376 29.762 0.007 0.000 1.403 237 H HN -0.038 nan 8.280 nan 0.000 0.488 238 P HA -0.198 nan 4.420 nan 0.000 0.219 238 P C 1.223 178.600 177.300 0.128 0.000 1.146 238 P CA 1.009 64.161 63.100 0.086 0.000 0.808 238 P CB 0.449 32.177 31.700 0.047 0.000 0.779 239 E N -0.498 119.807 120.200 0.174 0.000 2.482 239 E HA -0.037 4.314 4.350 0.001 0.000 0.196 239 E C 0.520 177.318 176.600 0.329 0.000 1.047 239 E CA 0.418 56.944 56.400 0.209 0.000 0.869 239 E CB -0.408 29.386 29.700 0.156 0.000 0.836 239 E HN 0.321 nan 8.360 nan 0.000 0.520 240 I N 1.964 122.705 120.570 0.285 0.000 2.336 240 I HA 0.100 4.271 4.170 0.001 0.000 0.292 240 I C 0.378 176.600 176.117 0.175 0.000 0.991 240 I CA -0.494 60.956 61.300 0.250 0.000 1.227 240 I CB 1.481 39.587 38.000 0.177 0.000 1.366 240 I HN -0.265 nan 8.210 nan 0.000 0.466 241 D N 4.131 124.635 120.400 0.173 0.000 2.301 241 D HA 0.034 4.675 4.640 0.001 0.000 0.206 241 D C 0.094 176.482 176.300 0.147 0.000 0.979 241 D CA 0.896 54.986 54.000 0.151 0.000 0.874 241 D CB 0.575 41.471 40.800 0.160 0.000 0.968 241 D HN 0.728 nan 8.370 nan 0.000 0.510 242 E N -0.745 119.561 120.200 0.176 0.000 2.396 242 E HA 0.405 4.755 4.350 0.001 0.000 0.280 242 E C -1.310 175.412 176.600 0.204 0.000 1.065 242 E CA -0.812 55.684 56.400 0.160 0.000 0.831 242 E CB 1.581 31.384 29.700 0.171 0.000 1.272 242 E HN -0.053 nan 8.360 nan 0.000 0.443 243 I N 0.663 121.308 120.570 0.125 0.000 2.619 243 I HA 0.474 4.645 4.170 0.001 0.000 0.292 243 I C -1.688 174.444 176.117 0.026 0.000 1.100 243 I CA -0.738 60.658 61.300 0.159 0.000 1.043 243 I CB 1.634 39.712 38.000 0.129 0.000 1.239 243 I HN 0.520 nan 8.210 nan 0.000 0.420 244 K N 7.956 128.350 120.400 -0.009 0.000 2.270 244 K HA 0.688 5.009 4.320 0.001 0.000 0.255 244 K C -1.303 175.283 176.600 -0.023 0.000 0.936 244 K CA -0.738 55.467 56.287 -0.136 0.000 0.809 244 K CB 2.466 34.713 32.500 -0.422 0.000 1.131 244 K HN 0.563 nan 8.250 nan 0.000 0.427 245 M N 0.831 120.415 119.600 -0.028 0.000 2.518 245 M HA 0.271 4.752 4.480 0.001 0.000 0.300 245 M C -0.808 175.486 176.300 -0.009 0.000 1.175 245 M CA -0.727 54.576 55.300 0.005 0.000 0.890 245 M CB 2.515 35.125 32.600 0.018 0.000 1.710 245 M HN 0.429 nan 8.290 nan 0.000 0.453 246 S N 3.399 119.099 115.700 0.001 0.000 2.774 246 S HA 0.685 5.156 4.470 0.001 0.000 0.297 246 S C -1.481 173.117 174.600 -0.003 0.000 1.143 246 S CA -0.653 57.547 58.200 0.000 0.000 1.090 246 S CB 0.376 63.580 63.200 0.007 0.000 1.019 246 S HN 0.650 nan 8.310 nan 0.000 0.482 247 L N 7.020 128.241 121.223 -0.004 0.000 2.319 247 L HA 0.568 4.909 4.340 0.001 0.000 0.281 247 L C -2.284 174.578 176.870 -0.013 0.000 1.005 247 L CA -2.088 52.739 54.840 -0.022 0.000 0.828 247 L CB 2.167 44.215 42.059 -0.018 0.000 1.227 247 L HN 0.439 nan 8.230 nan 0.000 0.415 248 P HA 0.096 nan 4.420 nan 0.000 0.282 248 P C -1.055 176.201 177.300 -0.073 0.000 1.249 248 P CA -0.543 62.560 63.100 0.006 0.000 0.806 248 P CB 1.338 32.964 31.700 -0.123 0.000 0.984 249 N N 2.625 121.268 118.700 -0.095 0.000 2.589 249 N HA 0.083 4.824 4.740 0.001 0.000 0.232 249 N C -0.510 174.757 175.510 -0.405 0.000 1.015 249 N CA -0.179 52.751 53.050 -0.200 0.000 0.931 249 N CB 0.058 38.437 38.487 -0.179 0.000 1.150 249 N HN 0.191 nan 8.380 nan 0.000 0.512 250 K N 3.111 123.346 120.400 -0.275 0.000 2.278 250 K HA 0.085 4.406 4.320 0.001 0.000 0.289 250 K C -0.355 176.134 176.600 -0.186 0.000 1.080 250 K CA -0.337 55.790 56.287 -0.266 0.000 0.934 250 K CB 0.141 32.550 32.500 -0.151 0.000 1.093 250 K HN 0.524 nan 8.250 nan 0.000 0.459 251 H N 1.838 120.798 119.070 -0.183 0.000 3.004 251 H HA -0.007 4.550 4.556 0.001 0.000 0.316 251 H C -0.426 174.573 175.328 -0.549 0.000 1.014 251 H CA 0.077 55.848 56.048 -0.462 0.000 1.454 251 H CB 0.229 29.471 29.762 -0.867 0.000 1.472 251 H HN 0.395 nan 8.280 nan 0.000 0.571 252 H N 3.366 122.206 119.070 -0.385 0.000 2.725 252 H HA 0.168 4.724 4.556 0.001 0.000 0.283 252 H C -0.828 174.502 175.328 0.002 0.000 1.110 252 H CA -0.675 55.262 56.048 -0.185 0.000 1.289 252 H CB -0.204 29.427 29.762 -0.219 0.000 1.400 252 H HN 0.459 nan 8.280 nan 0.000 0.493 253 F N 2.400 122.528 119.950 0.296 0.000 2.467 253 F HA 0.075 4.603 4.527 0.001 0.000 0.362 253 F C 0.546 176.544 175.800 0.330 0.000 1.090 253 F CA -0.783 57.401 58.000 0.306 0.000 1.202 253 F CB 0.424 39.576 39.000 0.253 0.000 1.113 253 F HN 0.348 nan 8.300 nan 0.000 0.541 254 L N 5.394 126.846 121.223 0.382 0.000 2.433 254 L HA 0.226 4.566 4.340 0.001 0.000 0.275 254 L C -0.320 176.570 176.870 0.034 0.000 1.128 254 L CA 0.101 54.908 54.840 -0.055 0.000 0.875 254 L CB -0.003 42.023 42.059 -0.054 0.000 1.171 254 L HN 0.350 nan 8.230 nan 0.000 0.463 255 V N 4.492 124.397 119.914 -0.015 0.000 2.655 255 V HA 0.022 4.143 4.120 0.001 0.000 0.300 255 V C 0.252 176.346 176.094 -0.000 0.000 1.044 255 V CA -0.328 62.001 62.300 0.049 0.000 1.095 255 V CB 0.939 32.808 31.823 0.077 0.000 0.952 255 V HN 0.776 nan 8.190 nan 0.000 0.485 256 D N 4.264 124.660 120.400 -0.008 0.000 2.365 256 D HA 0.245 4.886 4.640 0.001 0.000 0.237 256 D C 0.542 176.768 176.300 -0.124 0.000 1.190 256 D CA 0.019 53.980 54.000 -0.065 0.000 0.867 256 D CB 0.707 41.455 40.800 -0.086 0.000 1.050 256 D HN 0.452 nan 8.370 nan 0.000 0.491 257 L N 2.967 124.138 121.223 -0.087 0.000 2.640 257 L HA 0.115 4.456 4.340 0.001 0.000 0.230 257 L C 2.037 178.796 176.870 -0.185 0.000 1.123 257 L CA -0.119 54.684 54.840 -0.062 0.000 0.900 257 L CB -0.022 42.111 42.059 0.123 0.000 1.146 257 L HN 0.412 nan 8.230 nan 0.000 0.484 258 Q N 0.789 120.476 119.800 -0.189 0.000 2.135 258 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 258 Q C -0.540 175.325 176.000 -0.226 0.000 0.981 258 Q CA 1.470 57.182 55.803 -0.151 0.000 0.856 258 Q CB -0.939 27.733 28.738 -0.111 0.000 0.902 258 Q HN 0.437 nan 8.270 nan 0.000 0.425 259 P HA -0.135 nan 4.420 nan 0.000 0.228 259 P C 0.038 177.139 177.300 -0.332 0.000 1.151 259 P CA 1.132 63.960 63.100 -0.452 0.000 0.770 259 P CB -0.027 31.282 31.700 -0.651 0.000 0.786 260 F N -2.472 117.474 119.950 -0.008 0.000 2.639 260 F HA 0.400 4.927 4.527 0.001 0.000 0.302 260 F C 1.482 177.279 175.800 -0.005 0.000 1.097 260 F CA -0.205 57.791 58.000 -0.007 0.000 1.294 260 F CB -0.111 38.885 39.000 -0.008 0.000 1.027 260 F HN -0.110 nan 8.300 nan 0.000 0.550 261 G N 1.382 110.231 108.800 0.083 0.000 2.160 261 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 261 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 261 G C -0.315 174.618 174.900 0.055 0.000 1.022 261 G CA -0.202 44.930 45.100 0.054 0.000 0.741 261 G HN 0.450 nan 8.290 nan 0.000 0.508 262 Q N -0.090 119.743 119.800 0.057 0.000 2.451 262 Q HA 0.565 4.906 4.340 0.001 0.000 0.281 262 Q C -0.611 175.402 176.000 0.023 0.000 1.099 262 Q CA -0.880 54.954 55.803 0.051 0.000 0.806 262 Q CB 1.918 30.707 28.738 0.085 0.000 1.419 262 Q HN 0.375 nan 8.270 nan 0.000 0.427 263 D N 0.121 120.532 120.400 0.018 0.000 2.478 263 D HA 0.259 4.899 4.640 0.001 0.000 0.263 263 D C -0.508 175.794 176.300 0.004 0.000 1.153 263 D CA -0.589 53.414 54.000 0.006 0.000 1.038 263 D CB 0.685 41.489 40.800 0.008 0.000 1.120 263 D HN 0.402 nan 8.370 nan 0.000 0.564 264 N N -0.189 118.505 118.700 -0.011 0.000 2.751 264 N HA 0.197 4.938 4.740 0.001 0.000 0.238 264 N C -2.766 172.722 175.510 -0.037 0.000 1.351 264 N CA -1.353 51.676 53.050 -0.035 0.000 0.751 264 N CB 1.241 39.685 38.487 -0.070 0.000 1.342 264 N HN 0.144 nan 8.380 nan 0.000 0.540 265 P HA 0.191 nan 4.420 nan 0.000 0.231 265 P C -0.777 176.547 177.300 0.041 0.000 1.756 265 P CA 0.058 63.171 63.100 0.021 0.000 0.990 265 P CB -0.562 31.158 31.700 0.032 0.000 1.973 266 N N 0.945 119.651 118.700 0.009 0.000 2.740 266 N HA -0.157 4.584 4.740 0.001 0.000 0.248 266 N C 0.461 176.083 175.510 0.186 0.000 1.062 266 N CA 0.911 54.022 53.050 0.103 0.000 0.704 266 N CB -1.310 37.313 38.487 0.226 0.000 0.968 266 N HN 0.544 nan 8.380 nan 0.000 0.547 267 E N -0.730 119.454 120.200 -0.027 0.000 2.367 267 E HA 0.138 4.489 4.350 0.001 0.000 0.204 267 E C 0.068 176.720 176.600 0.087 0.000 0.840 267 E CA 0.312 56.786 56.400 0.124 0.000 1.051 267 E CB 0.768 30.514 29.700 0.076 0.000 1.051 267 E HN 0.059 nan 8.360 nan 0.000 0.509 268 V N 2.553 122.337 119.914 -0.216 0.000 2.347 268 V HA 0.330 4.451 4.120 0.001 0.000 0.280 268 V C -0.906 175.011 176.094 -0.296 0.000 1.021 268 V CA -0.345 61.900 62.300 -0.092 0.000 0.847 268 V CB 0.337 32.145 31.823 -0.024 0.000 0.990 268 V HN 0.039 nan 8.190 nan 0.000 0.444 269 F N 3.273 123.324 119.950 0.167 0.000 2.577 269 F HA 0.517 5.045 4.527 0.001 0.000 0.318 269 F C -0.411 175.532 175.800 0.238 0.000 1.065 269 F CA -1.167 56.959 58.000 0.209 0.000 0.929 269 F CB 1.717 40.847 39.000 0.217 0.000 1.237 269 F HN 0.497 nan 8.300 nan 0.000 0.468 270 Y N 1.559 122.051 120.300 0.320 0.000 2.342 270 Y HA 0.717 5.268 4.550 0.001 0.000 0.338 270 Y C -0.646 175.322 175.900 0.114 0.000 0.965 270 Y CA -1.125 57.100 58.100 0.209 0.000 1.159 270 Y CB 0.932 39.532 38.460 0.234 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.486 271 A N 6.043 128.679 122.820 -0.307 0.000 2.527 271 A HA 0.652 4.973 4.320 0.001 0.000 0.313 271 A C 0.091 177.243 177.584 -0.719 0.000 1.410 271 A CA -0.132 51.471 52.037 -0.722 0.000 1.060 271 A CB -0.771 17.841 19.000 -0.646 0.000 1.137 271 A HN 0.974 nan 8.150 nan 0.000 0.542 272 A N 2.406 124.737 122.820 -0.815 0.000 2.407 272 A HA 0.435 4.756 4.320 0.001 0.000 0.248 272 A C 0.578 178.054 177.584 -0.180 0.000 1.082 272 A CA -0.268 51.462 52.037 -0.511 0.000 0.785 272 A CB 0.219 19.167 19.000 -0.087 0.000 1.020 272 A HN 0.754 nan 8.150 nan 0.000 0.489 273 D N 0.629 121.010 120.400 -0.032 0.000 2.154 273 D HA 0.077 4.718 4.640 0.001 0.000 0.211 273 D C 0.499 176.857 176.300 0.097 0.000 0.977 273 D CA 1.258 55.261 54.000 0.004 0.000 0.869 273 D CB 0.107 40.931 40.800 0.041 0.000 1.022 273 D HN 0.617 nan 8.370 nan 0.000 0.461 274 R N 0.380 120.979 120.500 0.165 0.000 2.771 274 R HA 0.464 4.805 4.340 0.001 0.000 0.274 274 R C -2.198 174.224 176.300 0.203 0.000 0.987 274 R CA -1.278 54.965 56.100 0.238 0.000 0.908 274 R CB 2.107 32.527 30.300 0.201 0.000 1.213 274 R HN 0.061 nan 8.270 nan 0.000 0.468 275 P HA 0.268 nan 4.420 nan 0.000 0.279 275 P C -1.470 175.971 177.300 0.235 0.000 1.282 275 P CA -0.273 62.902 63.100 0.125 0.000 0.788 275 P CB 0.518 32.239 31.700 0.036 0.000 1.139 276 Y N -3.949 116.368 120.300 0.027 0.000 2.571 276 Y HA 0.646 5.197 4.550 0.001 0.000 0.341 276 Y C -0.020 175.825 175.900 -0.093 0.000 1.076 276 Y CA -1.520 56.493 58.100 -0.146 0.000 1.029 276 Y CB 0.483 38.810 38.460 -0.221 0.000 1.308 276 Y HN 0.541 nan 8.280 nan 0.000 0.461 277 G N 1.501 110.264 108.800 -0.063 0.000 2.483 277 G HA2 0.441 4.402 3.960 0.001 0.000 0.248 277 G HA3 0.441 4.402 3.960 0.001 0.000 0.248 277 G C -1.717 173.193 174.900 0.017 0.000 1.248 277 G CA -0.474 44.612 45.100 -0.023 0.000 0.838 277 G HN 0.751 nan 8.290 nan 0.000 0.566 278 L N 2.367 123.580 121.223 -0.016 0.000 2.415 278 L HA 0.582 4.923 4.340 0.001 0.000 0.268 278 L C -1.204 175.664 176.870 -0.003 0.000 0.984 278 L CA -0.759 54.099 54.840 0.030 0.000 0.853 278 L CB 1.512 43.582 42.059 0.019 0.000 1.215 278 L HN 0.311 nan 8.230 nan 0.000 0.419 279 I N 4.379 124.948 120.570 -0.002 0.000 2.354 279 I HA 0.501 4.672 4.170 0.001 0.000 0.292 279 I C -0.264 175.852 176.117 -0.002 0.000 0.989 279 I CA -0.092 61.202 61.300 -0.010 0.000 1.188 279 I CB 1.655 39.643 38.000 -0.019 0.000 1.342 279 I HN 0.577 nan 8.210 nan 0.000 0.457 280 E N 5.197 125.393 120.200 -0.006 0.000 2.340 280 E HA 0.920 5.270 4.350 0.001 0.000 0.273 280 E C -1.296 175.294 176.600 -0.016 0.000 0.891 280 E CA -1.250 55.143 56.400 -0.013 0.000 0.757 280 E CB 2.713 32.401 29.700 -0.020 0.000 1.231 280 E HN 0.594 nan 8.360 nan 0.000 0.439 281 A N 1.178 123.982 122.820 -0.025 0.000 2.597 281 A HA 0.637 4.958 4.320 0.001 0.000 0.292 281 A C -1.221 176.329 177.584 -0.056 0.000 1.057 281 A CA -0.756 51.267 52.037 -0.024 0.000 0.674 281 A CB 1.964 20.978 19.000 0.023 0.000 1.278 281 A HN 0.392 nan 8.150 nan 0.000 0.416 282 T N 2.151 116.667 114.554 -0.063 0.000 2.779 282 T HA 0.565 4.915 4.350 0.001 0.000 0.280 282 T C -0.496 174.190 174.700 -0.023 0.000 0.987 282 T CA -0.243 61.799 62.100 -0.097 0.000 0.966 282 T CB 0.597 69.370 68.868 -0.158 0.000 0.933 282 T HN 0.422 nan 8.240 nan 0.000 0.442 283 I N 3.823 124.383 120.570 -0.017 0.000 2.339 283 I HA 0.373 4.543 4.170 0.001 0.000 0.290 283 I C 0.280 176.402 176.117 0.009 0.000 0.994 283 I CA -0.564 60.736 61.300 0.000 0.000 1.191 283 I CB 1.365 39.327 38.000 -0.063 0.000 1.343 283 I HN 0.600 nan 8.210 nan 0.000 0.458 284 Q N 4.327 124.146 119.800 0.031 0.000 2.351 284 Q HA 0.504 4.845 4.340 0.001 0.000 0.273 284 Q C -0.269 175.762 176.000 0.051 0.000 1.077 284 Q CA -0.992 54.840 55.803 0.049 0.000 0.843 284 Q CB 3.017 31.789 28.738 0.057 0.000 1.367 284 Q HN 0.427 nan 8.270 nan 0.000 0.449 285 R N 1.615 122.152 120.500 0.063 0.000 2.389 285 R HA 0.039 4.380 4.340 0.001 0.000 0.295 285 R C -0.265 176.071 176.300 0.060 0.000 1.075 285 R CA -0.066 56.068 56.100 0.058 0.000 1.005 285 R CB 0.647 30.988 30.300 0.069 0.000 0.987 285 R HN 0.613 nan 8.270 nan 0.000 0.452 286 E N 2.690 122.922 120.200 0.053 0.000 2.608 286 E HA -0.092 4.259 4.350 0.001 0.000 0.259 286 E C 0.524 177.155 176.600 0.052 0.000 0.951 286 E CA 1.399 57.830 56.400 0.052 0.000 0.945 286 E CB 0.243 29.971 29.700 0.046 0.000 0.916 286 E HN 0.910 nan 8.360 nan 0.000 0.477 287 G N 3.142 111.974 108.800 0.053 0.000 2.205 287 G HA2 -0.345 3.616 3.960 0.001 0.000 0.261 287 G HA3 -0.345 3.616 3.960 0.001 0.000 0.261 287 G C 0.297 175.236 174.900 0.063 0.000 0.980 287 G CA 0.489 45.621 45.100 0.053 0.000 0.632 287 G HN 0.848 nan 8.290 nan 0.000 0.533 288 S N -0.308 115.437 115.700 0.075 0.000 2.608 288 S HA 0.540 5.011 4.470 0.001 0.000 0.261 288 S C 0.566 175.228 174.600 0.103 0.000 1.314 288 S CA 0.176 58.432 58.200 0.094 0.000 0.992 288 S CB 1.179 64.444 63.200 0.110 0.000 0.935 288 S HN 0.738 nan 8.310 nan 0.000 0.564 289 R N 0.119 120.696 120.500 0.128 0.000 2.537 289 R HA 0.181 4.522 4.340 0.001 0.000 0.281 289 R C 1.305 177.691 176.300 0.143 0.000 0.988 289 R CA 0.555 56.737 56.100 0.137 0.000 1.077 289 R CB -0.097 30.314 30.300 0.184 0.000 0.932 289 R HN 0.836 nan 8.270 nan 0.000 0.409 290 A N 3.484 126.369 122.820 0.110 0.000 1.854 290 A HA -0.024 4.297 4.320 0.001 0.000 0.214 290 A C 1.036 178.691 177.584 0.120 0.000 1.192 290 A CA 1.888 53.982 52.037 0.094 0.000 0.611 290 A CB -0.320 18.718 19.000 0.064 0.000 0.832 290 A HN 0.877 nan 8.150 nan 0.000 0.442 291 D N -1.323 119.161 120.400 0.140 0.000 2.552 291 D HA 0.454 5.094 4.640 0.001 0.000 0.285 291 D C -0.362 176.083 176.300 0.242 0.000 1.206 291 D CA -0.444 53.668 54.000 0.186 0.000 0.826 291 D CB -0.589 40.279 40.800 0.113 0.000 1.179 291 D HN 0.585 nan 8.370 nan 0.000 0.508 292 H N 0.913 120.150 119.070 0.279 0.000 3.034 292 H HA 0.202 4.759 4.556 0.001 0.000 0.324 292 H C -1.474 173.939 175.328 0.142 0.000 1.015 292 H CA -0.508 55.646 56.048 0.178 0.000 1.429 292 H CB 1.608 31.443 29.762 0.122 0.000 1.429 292 H HN 0.153 nan 8.280 nan 0.000 0.585 293 P HA -0.183 nan 4.420 nan 0.000 0.218 293 P C 1.541 178.919 177.300 0.130 0.000 1.146 293 P CA 1.064 64.210 63.100 0.076 0.000 0.813 293 P CB 0.080 31.759 31.700 -0.035 0.000 0.778 294 I N -2.125 118.574 120.570 0.215 0.000 2.423 294 I HA -0.193 3.978 4.170 0.001 0.000 0.254 294 I C 1.373 177.381 176.117 -0.183 0.000 1.151 294 I CA 1.288 62.531 61.300 -0.094 0.000 1.421 294 I CB -0.165 37.611 38.000 -0.373 0.000 1.079 294 I HN 0.000 nan 8.210 nan 0.000 0.431 295 W N 0.011 121.357 121.300 0.076 0.000 2.519 295 W HA -0.078 4.583 4.660 0.001 0.000 0.266 295 W C 2.625 179.155 176.519 0.018 0.000 1.253 295 W CA 0.425 57.789 57.345 0.031 0.000 1.274 295 W CB -0.196 29.289 29.460 0.041 0.000 1.114 295 W HN 0.020 nan 8.180 nan 0.000 0.596 296 S N -0.110 115.716 115.700 0.210 0.000 2.406 296 S HA -0.032 4.439 4.470 0.001 0.000 0.228 296 S C 1.078 175.720 174.600 0.070 0.000 1.020 296 S CA 1.089 59.363 58.200 0.124 0.000 0.965 296 S CB -1.227 62.025 63.200 0.086 0.000 0.798 296 S HN 0.541 nan 8.310 nan 0.000 0.488 297 N N 0.000 118.722 118.700 0.036 0.000 1.763 297 N HA 0.000 4.741 4.740 0.001 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 297 N CB 0.000 38.489 38.487 0.004 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667